REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2r7e_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATRRYYLGAV ELSWDYMQSD LGELPVDARF PPRVPKSFPF NTSVVYKKTL DATA SEQUENCE FVEFTDHLFN IAKPRPPWMG LLGPTIQAEV YDTVVITLKN MASHPVSLHA DATA SEQUENCE VGVSYWKASE GAEYDDQTSQ REKEDDKVFP GGSHTYVWQV LKENGPMASD DATA SEQUENCE PLcLTYSYLS HVDLVKDLNS GLIGALLVcR EGSLAKEKTQ TLHKFILLFA DATA SEQUENCE VFDEGKSWHS ETKNXXXXXX XAASARAWPK MHTVNGYVNR SLPGLIGcHR DATA SEQUENCE KSVYWHVIGM GTTPEVHSIF LEGHTFLVRN HRQASLEISP ITFLTAQTLL DATA SEQUENCE MDLGQFLLFC HISSHQHDGM EAYVKVDScP EEPQXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXF DDDNSPSFIQ IRSVAKKHPK TWVHYIAAEE EDWDYAPLVL DATA SEQUENCE APDDRSYKSQ YLNNGPQRIG RKYKKVRFMA YTDETFKTRE AIQHESGILG DATA SEQUENCE PLLYGEVGDT LLIIFKNQAS RPYNIYPHGI TDVRPLYSRR LPKGVKHLKD DATA SEQUENCE FPILPGEIFK YKWTVTVEDG PTKSDPRcLT RYYSSFVNME RDLASGLIGP DATA SEQUENCE LLIcYKESVD QRGNQIMSDK RNVILFSVFD ENRSWYLTEN IQRFLPNPAG DATA SEQUENCE VQLEDPEFQA SNIMHSINGY VFDSLQLSVc LHEVAYWYIL SIGAQTDFLS DATA SEQUENCE VFFSGYTFKH KMVYEDTLTL FPFSGETVFM SMENPGLWIL GCHNSDFRNR DATA SEQUENCE GMTALLKVSS cDKNTGDYYE DSYED VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.603 177.584 0.032 0.000 1.274 1 A CA 0.000 52.056 52.037 0.032 0.000 0.836 1 A CB 0.000 19.024 19.000 0.040 0.000 0.831 2 T N -0.802 113.771 114.554 0.031 0.000 4.168 2 T HA 0.334 4.720 4.350 0.060 0.000 0.322 2 T C 0.071 174.771 174.700 0.001 0.000 0.896 2 T CA 0.439 62.551 62.100 0.021 0.000 0.949 2 T CB -0.634 68.246 68.868 0.020 0.000 1.125 2 T HN 1.836 nan 8.240 nan 0.000 0.504 3 R N 0.847 121.360 120.500 0.021 0.000 3.409 3 R HA -0.213 4.163 4.340 0.060 0.000 0.144 3 R C -0.591 175.691 176.300 -0.031 0.000 0.800 3 R CA 0.393 56.513 56.100 0.034 0.000 0.789 3 R CB -0.024 30.322 30.300 0.077 0.000 1.099 3 R HN 0.607 nan 8.270 nan 0.000 0.282 4 R N 3.076 123.632 120.500 0.093 0.000 2.534 4 R HA 0.351 4.727 4.340 0.060 0.000 0.301 4 R C -1.110 175.444 176.300 0.424 0.000 0.961 4 R CA -0.743 55.438 56.100 0.135 0.000 0.871 4 R CB 1.031 31.445 30.300 0.190 0.000 1.170 4 R HN 0.569 nan 8.270 nan 0.000 0.446 5 Y N 2.747 123.144 120.300 0.162 0.000 2.420 5 Y HA 0.332 4.918 4.550 0.061 0.000 0.334 5 Y C -0.486 175.615 175.900 0.334 0.000 1.094 5 Y CA -1.199 57.022 58.100 0.201 0.000 1.126 5 Y CB 1.274 39.806 38.460 0.120 0.000 1.217 5 Y HN 0.453 nan 8.280 nan 0.000 0.462 6 Y N 3.211 123.594 120.300 0.138 0.000 2.388 6 Y HA 0.451 5.038 4.550 0.061 0.000 0.328 6 Y C -0.326 175.612 175.900 0.063 0.000 0.963 6 Y CA -0.686 57.449 58.100 0.058 0.000 1.240 6 Y CB 1.666 40.136 38.460 0.017 0.000 1.118 6 Y HN 0.420 nan 8.280 nan 0.000 0.484 7 L N 2.775 124.096 121.223 0.164 0.000 2.334 7 L HA 0.844 5.221 4.340 0.060 0.000 0.272 7 L C 0.249 177.177 176.870 0.097 0.000 1.020 7 L CA -0.128 54.791 54.840 0.133 0.000 0.812 7 L CB 1.465 43.602 42.059 0.129 0.000 1.264 7 L HN 0.740 nan 8.230 nan 0.000 0.439 8 G N 1.241 110.107 108.800 0.109 0.000 3.414 8 G HA2 0.634 4.630 3.960 0.060 0.000 0.189 8 G HA3 0.634 4.630 3.960 0.060 0.000 0.189 8 G C -0.241 174.628 174.900 -0.052 0.000 1.329 8 G CA 0.149 45.309 45.100 0.101 0.000 0.851 8 G HN 1.004 nan 8.290 nan 0.000 0.671 9 A N -1.701 121.124 122.820 0.008 0.000 2.378 9 A HA 0.329 4.685 4.320 0.060 0.000 0.221 9 A C 0.097 177.698 177.584 0.028 0.000 2.879 9 A CA -0.057 51.935 52.037 -0.075 0.000 1.617 9 A CB -0.738 18.159 19.000 -0.171 0.000 0.198 9 A HN 1.215 nan 8.150 nan 0.000 0.588 10 V N 3.032 123.007 119.914 0.102 0.000 2.703 10 V HA -0.088 4.068 4.120 0.060 0.000 0.300 10 V C 0.999 177.131 176.094 0.064 0.000 1.063 10 V CA 1.499 63.869 62.300 0.116 0.000 1.240 10 V CB -0.567 31.363 31.823 0.178 0.000 0.845 10 V HN 0.690 nan 8.190 nan 0.000 0.476 11 E N 6.193 126.430 120.200 0.061 0.000 1.795 11 E HA 0.351 4.737 4.350 0.060 0.000 0.261 11 E C -0.453 176.138 176.600 -0.015 0.000 1.238 11 E CA -0.232 56.189 56.400 0.034 0.000 1.001 11 E CB 0.191 29.918 29.700 0.045 0.000 1.065 11 E HN 0.621 nan 8.360 nan 0.000 0.418 12 L N 1.681 122.889 121.223 -0.025 0.000 2.397 12 L HA 0.458 4.835 4.340 0.060 0.000 0.266 12 L C 0.417 177.254 176.870 -0.055 0.000 1.040 12 L CA -1.220 53.603 54.840 -0.028 0.000 0.800 12 L CB 1.592 43.652 42.059 0.001 0.000 1.324 12 L HN 0.473 nan 8.230 nan 0.000 0.469 13 S N -1.841 113.848 115.700 -0.019 0.000 2.537 13 S HA 0.423 4.929 4.470 0.060 0.000 0.301 13 S C -1.125 173.543 174.600 0.113 0.000 1.092 13 S CA -0.786 57.407 58.200 -0.011 0.000 1.048 13 S CB 1.616 64.790 63.200 -0.043 0.000 1.053 13 S HN 0.606 nan 8.310 nan 0.000 0.501 14 W N 1.949 123.092 121.300 -0.262 0.000 2.449 14 W HA 0.271 4.966 4.660 0.059 0.000 0.331 14 W C -0.195 176.077 176.519 -0.411 0.000 1.119 14 W CA -0.595 56.510 57.345 -0.401 0.000 1.240 14 W CB 1.680 30.772 29.460 -0.613 0.000 1.251 14 W HN 1.032 nan 8.180 nan 0.000 0.576 15 D N 0.463 120.218 120.400 -1.075 0.000 2.584 15 D HA -0.058 4.618 4.640 0.060 0.000 0.254 15 D C 0.105 175.977 176.300 -0.713 0.000 1.085 15 D CA 0.823 54.339 54.000 -0.808 0.000 0.971 15 D CB -0.223 40.175 40.800 -0.669 0.000 1.103 15 D HN 0.382 nan 8.370 nan 0.000 0.453 16 Y N -0.109 119.603 120.300 -0.980 0.000 4.912 16 Y HA -0.249 4.337 4.550 0.059 0.000 0.252 16 Y C 0.566 176.313 175.900 -0.255 0.000 0.965 16 Y CA -0.056 57.753 58.100 -0.485 0.000 1.978 16 Y CB -2.963 35.345 38.460 -0.253 0.000 1.477 16 Y HN 0.341 nan 8.280 nan 0.000 0.606 17 M N -0.169 119.292 119.600 -0.232 0.000 2.089 17 M HA -0.106 4.410 4.480 0.060 0.000 0.306 17 M C 0.805 177.043 176.300 -0.103 0.000 0.881 17 M CA 1.448 56.643 55.300 -0.174 0.000 0.938 17 M CB 0.462 32.930 32.600 -0.219 0.000 1.357 17 M HN 0.473 nan 8.290 nan 0.000 0.413 18 Q N 0.092 119.803 119.800 -0.149 0.000 2.699 18 Q HA 0.498 4.874 4.340 0.060 0.000 0.240 18 Q C 0.205 176.103 176.000 -0.170 0.000 1.033 18 Q CA 0.054 55.769 55.803 -0.147 0.000 0.938 18 Q CB 1.848 30.496 28.738 -0.150 0.000 1.312 18 Q HN 1.071 nan 8.270 nan 0.000 0.507 19 S N -0.936 114.667 115.700 -0.162 0.000 1.894 19 S HA -0.242 4.264 4.470 0.060 0.000 0.253 19 S C 0.451 174.962 174.600 -0.148 0.000 0.865 19 S CA 1.501 59.606 58.200 -0.159 0.000 1.797 19 S CB -1.783 61.310 63.200 -0.178 0.000 0.757 19 S HN 1.164 nan 8.310 nan 0.000 0.486 20 D N 0.515 120.820 120.400 -0.159 0.000 4.744 20 D HA -0.249 4.428 4.640 0.060 0.000 0.141 20 D C 1.055 177.282 176.300 -0.121 0.000 0.668 20 D CA 2.077 55.979 54.000 -0.163 0.000 1.194 20 D CB -1.747 38.941 40.800 -0.186 0.000 0.713 20 D HN 1.296 nan 8.370 nan 0.000 0.567 21 L N -1.397 119.770 121.223 -0.094 0.000 4.830 21 L HA -0.335 4.041 4.340 0.060 0.000 0.053 21 L C 1.851 178.699 176.870 -0.036 0.000 3.209 21 L CA 2.150 56.957 54.840 -0.055 0.000 1.500 21 L CB -2.118 39.906 42.059 -0.059 0.000 2.957 21 L HN 0.731 nan 8.230 nan 0.000 0.877 22 G N -2.561 106.219 108.800 -0.033 0.000 3.009 22 G HA2 0.542 4.538 3.960 0.060 0.000 0.183 22 G HA3 0.542 4.538 3.960 0.060 0.000 0.183 22 G C 0.283 175.171 174.900 -0.020 0.000 1.613 22 G CA 0.838 45.930 45.100 -0.013 0.000 0.910 22 G HN 0.640 nan 8.290 nan 0.000 0.785 23 E N -1.359 118.839 120.200 -0.005 0.000 1.237 23 E HA -0.018 4.369 4.350 0.060 0.000 0.201 23 E C -0.761 175.862 176.600 0.038 0.000 0.739 23 E CA -0.199 56.200 56.400 -0.002 0.000 0.880 23 E CB 0.300 29.998 29.700 -0.003 0.000 4.622 23 E HN 0.244 nan 8.360 nan 0.000 0.548 24 L N 0.941 122.193 121.223 0.048 0.000 3.162 24 L HA -0.109 4.267 4.340 0.060 0.000 0.673 24 L C -2.229 174.676 176.870 0.059 0.000 1.045 24 L CA 0.826 55.703 54.840 0.061 0.000 1.297 24 L CB -1.576 40.535 42.059 0.086 0.000 1.732 24 L HN 0.138 nan 8.230 nan 0.000 0.855 25 P HA 0.253 nan 4.420 nan 0.000 0.276 25 P C 0.422 177.752 177.300 0.051 0.000 1.261 25 P CA -0.252 62.881 63.100 0.054 0.000 0.800 25 P CB 1.661 33.395 31.700 0.057 0.000 1.066 26 V N 1.378 121.322 119.914 0.050 0.000 4.364 26 V HA -0.229 3.927 4.120 0.060 0.000 0.463 26 V C -0.538 175.580 176.094 0.040 0.000 0.683 26 V CA 1.488 63.815 62.300 0.045 0.000 1.829 26 V CB -2.023 29.826 31.823 0.043 0.000 2.191 26 V HN 0.942 nan 8.190 nan 0.000 0.495 27 D N 3.658 124.082 120.400 0.039 0.000 3.729 27 D HA 0.062 4.738 4.640 0.060 0.000 0.242 27 D C 0.141 176.463 176.300 0.037 0.000 1.091 27 D CA 1.831 55.851 54.000 0.035 0.000 1.096 27 D CB -1.115 39.703 40.800 0.029 0.000 0.901 27 D HN 2.506 nan 8.370 nan 0.000 0.416 28 A N 0.595 123.441 122.820 0.042 0.000 2.420 28 A HA 0.004 4.360 4.320 0.060 0.000 0.654 28 A C 0.148 177.774 177.584 0.069 0.000 0.315 28 A CA 0.567 52.632 52.037 0.047 0.000 0.217 28 A CB -0.412 18.608 19.000 0.034 0.000 3.771 28 A HN 0.445 nan 8.150 nan 0.000 0.525 29 R N 0.178 120.732 120.500 0.090 0.000 3.107 29 R HA 0.982 5.358 4.340 0.060 0.000 0.220 29 R C -0.160 176.282 176.300 0.236 0.000 1.602 29 R CA 0.076 56.250 56.100 0.124 0.000 1.005 29 R CB 0.283 30.639 30.300 0.092 0.000 2.057 29 R HN 1.652 nan 8.270 nan 0.000 0.531 30 F N 0.742 120.699 119.950 0.011 0.000 3.752 30 F HA 0.128 4.691 4.527 0.059 0.000 0.429 30 F C -2.806 172.996 175.800 0.004 0.000 0.800 30 F CA -1.698 56.307 58.000 0.009 0.000 1.704 30 F CB -0.056 38.950 39.000 0.010 0.000 2.300 30 F HN 0.305 nan 8.300 nan 0.000 0.827 31 P HA 0.196 nan 4.420 nan 0.000 0.262 31 P C -2.364 174.527 177.300 -0.682 0.000 1.199 31 P CA -0.396 62.497 63.100 -0.345 0.000 0.763 31 P CB 0.045 31.632 31.700 -0.188 0.000 0.790 32 P HA -0.155 nan 4.420 nan 0.000 0.267 32 P C 0.922 177.972 177.300 -0.416 0.000 1.158 32 P CA 0.834 63.621 63.100 -0.521 0.000 0.756 32 P CB 0.191 31.738 31.700 -0.255 0.000 0.766 33 R N 0.502 120.847 120.500 -0.258 0.000 4.062 33 R HA -0.245 4.131 4.340 0.060 0.000 0.218 33 R C -0.468 175.881 176.300 0.081 0.000 0.267 33 R CA 1.389 57.471 56.100 -0.030 0.000 0.825 33 R CB -1.728 28.562 30.300 -0.017 0.000 0.993 33 R HN 0.326 nan 8.270 nan 0.000 0.561 34 V N -0.402 119.572 119.914 0.100 0.000 6.629 34 V HA -0.131 4.026 4.120 0.060 0.000 0.347 34 V C -2.171 174.040 176.094 0.195 0.000 0.444 34 V CA 0.875 63.276 62.300 0.168 0.000 0.717 34 V CB -1.050 30.884 31.823 0.185 0.000 0.354 34 V HN 0.540 nan 8.190 nan 0.000 0.961 35 P HA 0.356 nan 4.420 nan 0.000 0.257 35 P C 0.492 177.771 177.300 -0.035 0.000 1.325 35 P CA 0.133 63.305 63.100 0.120 0.000 0.850 35 P CB 0.282 32.071 31.700 0.148 0.000 1.324 36 K N -3.023 117.379 120.400 0.004 0.000 2.197 36 K HA -0.053 4.303 4.320 0.060 0.000 0.842 36 K C -0.477 176.012 176.600 -0.186 0.000 2.124 36 K CA 0.217 56.455 56.287 -0.083 0.000 1.411 36 K CB -1.860 30.564 32.500 -0.126 0.000 2.664 36 K HN -0.119 nan 8.250 nan 0.000 0.205 37 S N -0.048 115.535 115.700 -0.195 0.000 2.525 37 S HA 0.889 5.396 4.470 0.060 0.000 0.290 37 S C -0.677 173.806 174.600 -0.196 0.000 1.152 37 S CA -0.551 57.547 58.200 -0.170 0.000 1.072 37 S CB 0.353 63.496 63.200 -0.095 0.000 1.027 37 S HN 0.391 nan 8.310 nan 0.000 0.500 38 F N 0.300 120.153 119.950 -0.162 0.000 3.918 38 F HA 0.114 4.677 4.527 0.060 0.000 0.290 38 F C -2.345 173.383 175.800 -0.119 0.000 0.809 38 F CA -1.293 56.630 58.000 -0.129 0.000 0.782 38 F CB 0.430 39.339 39.000 -0.151 0.000 2.392 38 F HN 0.339 nan 8.300 nan 0.000 0.369 39 P HA 0.262 nan 4.420 nan 0.000 0.274 39 P C -0.619 176.708 177.300 0.045 0.000 1.504 39 P CA 0.067 63.187 63.100 0.032 0.000 1.011 39 P CB -0.252 31.433 31.700 -0.025 0.000 1.366 40 F N 2.695 122.672 119.950 0.046 0.000 2.706 40 F HA -0.002 4.562 4.527 0.062 0.000 0.315 40 F C 1.445 177.250 175.800 0.010 0.000 1.286 40 F CA 0.266 58.282 58.000 0.026 0.000 1.424 40 F CB -1.366 37.641 39.000 0.012 0.000 1.262 40 F HN 0.354 nan 8.300 nan 0.000 0.547 41 N N 0.475 119.270 118.700 0.158 0.000 2.681 41 N HA -0.270 4.506 4.740 0.060 0.000 0.250 41 N C -0.217 175.344 175.510 0.084 0.000 1.133 41 N CA 1.040 54.146 53.050 0.094 0.000 0.732 41 N CB -1.151 37.388 38.487 0.086 0.000 1.107 41 N HN 0.370 nan 8.380 nan 0.000 0.559 42 T N -1.075 113.543 114.554 0.106 0.000 0.542 42 T HA -0.164 4.222 4.350 0.060 0.000 0.774 42 T C -0.091 174.630 174.700 0.035 0.000 0.992 42 T CA 1.026 63.171 62.100 0.075 0.000 4.077 42 T CB -0.546 68.351 68.868 0.049 0.000 2.303 42 T HN 1.103 nan 8.240 nan 0.000 0.398 43 S N 1.373 117.078 115.700 0.007 0.000 2.664 43 S HA 0.538 5.044 4.470 0.060 0.000 0.262 43 S C 0.040 174.605 174.600 -0.058 0.000 1.229 43 S CA -0.696 57.485 58.200 -0.032 0.000 1.151 43 S CB 1.376 64.538 63.200 -0.063 0.000 1.054 43 S HN 1.090 nan 8.310 nan 0.000 0.483 44 V N 3.864 123.737 119.914 -0.068 0.000 2.975 44 V HA 0.229 4.385 4.120 0.060 0.000 0.300 44 V C -0.294 175.672 176.094 -0.214 0.000 1.186 44 V CA 1.049 63.266 62.300 -0.140 0.000 1.311 44 V CB 0.788 32.513 31.823 -0.162 0.000 0.917 44 V HN 0.812 nan 8.190 nan 0.000 0.512 45 V N 6.204 125.937 119.914 -0.301 0.000 3.012 45 V HA 0.555 4.711 4.120 0.060 0.000 0.307 45 V C -1.232 174.672 176.094 -0.316 0.000 1.166 45 V CA -0.710 61.422 62.300 -0.280 0.000 0.974 45 V CB 2.159 33.890 31.823 -0.153 0.000 1.040 45 V HN 0.842 nan 8.190 nan 0.000 0.428 46 Y N 1.741 122.059 120.300 0.031 0.000 2.621 46 Y HA 0.767 5.354 4.550 0.061 0.000 0.334 46 Y C -0.061 175.774 175.900 -0.108 0.000 1.074 46 Y CA -1.786 56.295 58.100 -0.032 0.000 1.149 46 Y CB 1.514 39.991 38.460 0.029 0.000 1.302 46 Y HN 0.392 nan 8.280 nan 0.000 0.501 47 K N 1.429 121.800 120.400 -0.048 0.000 2.307 47 K HA 0.535 4.891 4.320 0.060 0.000 0.263 47 K C -0.816 175.533 176.600 -0.419 0.000 0.973 47 K CA -0.680 55.457 56.287 -0.250 0.000 0.846 47 K CB 1.525 33.807 32.500 -0.363 0.000 1.100 47 K HN 0.508 nan 8.250 nan 0.000 0.438 48 K N 0.042 120.304 120.400 -0.230 0.000 2.047 48 K HA 0.660 5.016 4.320 0.060 0.000 0.244 48 K C -0.796 175.810 176.600 0.011 0.000 1.048 48 K CA -1.081 55.178 56.287 -0.045 0.000 0.871 48 K CB 1.695 34.145 32.500 -0.083 0.000 1.445 48 K HN 0.406 nan 8.250 nan 0.000 0.514 49 T N 0.982 115.604 114.554 0.113 0.000 3.395 49 T HA 0.503 4.889 4.350 0.060 0.000 0.330 49 T C -2.003 172.732 174.700 0.060 0.000 1.076 49 T CA -0.754 61.404 62.100 0.097 0.000 1.070 49 T CB 0.249 69.254 68.868 0.228 0.000 1.119 49 T HN 0.465 nan 8.240 nan 0.000 0.462 50 L N 3.287 124.525 121.223 0.025 0.000 2.370 50 L HA 0.782 5.158 4.340 0.060 0.000 0.266 50 L C -0.064 176.924 176.870 0.197 0.000 1.002 50 L CA -1.373 53.544 54.840 0.129 0.000 0.818 50 L CB 1.030 43.063 42.059 -0.044 0.000 1.325 50 L HN 0.405 nan 8.230 nan 0.000 0.418 51 F N 1.072 121.020 119.950 -0.004 0.000 2.682 51 F HA 0.283 4.846 4.527 0.061 0.000 0.328 51 F C 0.935 176.717 175.800 -0.031 0.000 1.207 51 F CA 0.005 58.021 58.000 0.025 0.000 1.379 51 F CB 0.114 39.176 39.000 0.103 0.000 1.100 51 F HN 0.420 nan 8.300 nan 0.000 0.621 52 V N -2.567 117.417 119.914 0.116 0.000 3.189 52 V HA 0.536 4.692 4.120 0.060 0.000 0.312 52 V C -0.132 175.865 176.094 -0.162 0.000 1.452 52 V CA -0.720 61.530 62.300 -0.084 0.000 1.006 52 V CB 1.323 33.002 31.823 -0.240 0.000 1.083 52 V HN 0.761 nan 8.190 nan 0.000 0.481 53 E N -0.643 119.291 120.200 -0.442 0.000 3.310 53 E HA 0.465 4.851 4.350 0.060 0.000 0.428 53 E C -1.282 175.108 176.600 -0.351 0.000 0.365 53 E CA -0.157 55.998 56.400 -0.408 0.000 2.592 53 E CB 0.676 30.103 29.700 -0.456 0.000 2.230 53 E HN 0.752 nan 8.360 nan 0.000 0.451 54 F N -1.272 118.662 119.950 -0.028 0.000 2.177 54 F HA -0.161 4.403 4.527 0.062 0.000 0.381 54 F C 0.669 176.422 175.800 -0.079 0.000 1.294 54 F CA 0.652 58.630 58.000 -0.036 0.000 1.154 54 F CB -1.209 37.780 39.000 -0.019 0.000 3.826 54 F HN 0.465 nan 8.300 nan 0.000 0.380 55 T N -1.711 112.916 114.554 0.120 0.000 3.060 55 T HA 0.244 4.630 4.350 0.060 0.000 0.249 55 T C 0.716 175.306 174.700 -0.183 0.000 1.079 55 T CA 1.854 63.903 62.100 -0.085 0.000 1.013 55 T CB -0.072 68.763 68.868 -0.056 0.000 0.975 55 T HN 0.739 nan 8.240 nan 0.000 0.518 56 D N -1.574 118.814 120.400 -0.020 0.000 2.167 56 D HA 0.133 4.809 4.640 0.060 0.000 0.191 56 D C 0.854 177.006 176.300 -0.245 0.000 1.452 56 D CA 0.153 54.189 54.000 0.059 0.000 1.235 56 D CB 0.125 41.050 40.800 0.210 0.000 2.541 56 D HN 0.311 nan 8.370 nan 0.000 0.275 57 H N -0.884 118.119 119.070 -0.112 0.000 1.874 57 H HA 0.391 4.983 4.556 0.061 0.000 0.163 57 H C -0.194 174.772 175.328 -0.605 0.000 0.956 57 H CA 0.186 56.067 56.048 -0.279 0.000 0.967 57 H CB 0.313 29.941 29.762 -0.222 0.000 0.950 57 H HN -0.062 nan 8.280 nan 0.000 0.345 58 L N 0.365 121.322 121.223 -0.443 0.000 3.359 58 L HA -0.293 4.083 4.340 0.060 0.000 0.485 58 L C 0.712 177.154 176.870 -0.712 0.000 1.204 58 L CA 0.995 55.478 54.840 -0.595 0.000 0.920 58 L CB -0.775 41.094 42.059 -0.317 0.000 0.215 58 L HN 0.183 nan 8.230 nan 0.000 0.838 59 F N -0.814 119.027 119.950 -0.182 0.000 2.204 59 F HA 0.208 4.771 4.527 0.060 0.000 0.276 59 F C 1.378 177.198 175.800 0.032 0.000 1.085 59 F CA 0.312 58.254 58.000 -0.097 0.000 1.160 59 F CB -0.683 38.300 39.000 -0.029 0.000 1.091 59 F HN 0.694 nan 8.300 nan 0.000 0.522 60 N N -0.266 118.636 118.700 0.337 0.000 5.240 60 N HA -0.207 4.569 4.740 0.060 0.000 0.362 60 N C -1.189 174.462 175.510 0.235 0.000 1.162 60 N CA 0.824 54.061 53.050 0.312 0.000 2.721 60 N CB -0.285 38.490 38.487 0.480 0.000 0.515 60 N HN 0.225 nan 8.380 nan 0.000 0.779 61 I N 0.236 120.900 120.570 0.156 0.000 2.667 61 I HA 0.442 4.648 4.170 0.060 0.000 0.291 61 I C -0.157 175.998 176.117 0.063 0.000 1.722 61 I CA 0.102 61.462 61.300 0.099 0.000 1.075 61 I CB 1.004 39.050 38.000 0.076 0.000 1.591 61 I HN 0.863 nan 8.210 nan 0.000 0.471 62 A N 5.637 128.487 122.820 0.049 0.000 3.498 62 A HA 0.417 4.773 4.320 0.060 0.000 0.072 62 A C -1.134 176.478 177.584 0.046 0.000 1.377 62 A CA -0.340 51.720 52.037 0.037 0.000 1.908 62 A CB 0.460 19.481 19.000 0.034 0.000 1.953 62 A HN 0.501 nan 8.150 nan 0.000 0.857 63 K N 0.153 120.579 120.400 0.044 0.000 2.443 63 K HA 0.586 4.942 4.320 0.060 0.000 0.284 63 K C -2.225 174.444 176.600 0.115 0.000 0.992 63 K CA -0.969 55.356 56.287 0.065 0.000 1.292 63 K CB 0.230 32.739 32.500 0.014 0.000 1.705 63 K HN 0.631 nan 8.250 nan 0.000 0.778 64 P HA 0.324 nan 4.420 nan 0.000 0.290 64 P C -1.211 176.099 177.300 0.015 0.000 1.283 64 P CA -0.530 62.639 63.100 0.116 0.000 0.869 64 P CB 1.698 33.542 31.700 0.240 0.000 1.100 65 R N 1.756 122.225 120.500 -0.051 0.000 2.546 65 R HA 0.398 4.774 4.340 0.060 0.000 0.266 65 R C -2.147 174.064 176.300 -0.149 0.000 1.086 65 R CA -2.217 53.824 56.100 -0.100 0.000 1.160 65 R CB -1.509 28.704 30.300 -0.144 0.000 1.138 65 R HN 0.298 nan 8.270 nan 0.000 0.567 66 P HA -0.197 nan 4.420 nan 0.000 0.094 66 P C -2.157 174.965 177.300 -0.298 0.000 0.730 66 P CA 0.208 63.191 63.100 -0.194 0.000 1.053 66 P CB -0.262 31.255 31.700 -0.306 0.000 1.671 67 P HA -0.244 nan 4.420 nan 0.000 0.231 67 P C 0.574 177.885 177.300 0.020 0.000 1.032 67 P CA 1.935 65.051 63.100 0.026 0.000 1.048 67 P CB -0.737 31.018 31.700 0.092 0.000 0.731 68 W N -0.872 120.361 121.300 -0.113 0.000 1.317 68 W HA 0.421 5.122 4.660 0.068 0.000 0.492 68 W C 0.645 177.137 176.519 -0.044 0.000 0.581 68 W CA 0.034 57.288 57.345 -0.151 0.000 2.503 68 W CB -1.319 27.916 29.460 -0.377 0.000 1.157 68 W HN 0.192 nan 8.180 nan 0.000 0.299 69 M N 0.338 119.860 119.600 -0.130 0.000 1.395 69 M HA 0.133 4.649 4.480 0.060 0.000 0.505 69 M C 1.678 177.932 176.300 -0.077 0.000 2.221 69 M CA 1.189 56.347 55.300 -0.238 0.000 0.527 69 M CB -0.853 31.329 32.600 -0.696 0.000 3.840 69 M HN 0.221 nan 8.290 nan 0.000 0.652 70 G N 2.578 111.293 108.800 -0.142 0.000 4.637 70 G HA2 -0.441 3.555 3.960 0.060 0.000 0.359 70 G HA3 -0.441 3.555 3.960 0.060 0.000 0.359 70 G C 0.820 175.600 174.900 -0.200 0.000 1.577 70 G CA 1.579 46.634 45.100 -0.075 0.000 1.463 70 G HN 0.696 nan 8.290 nan 0.000 0.849 71 L N 0.945 121.972 121.223 -0.326 0.000 1.924 71 L HA 0.102 4.478 4.340 0.060 0.000 0.222 71 L C 1.887 178.577 176.870 -0.300 0.000 1.081 71 L CA 1.671 56.174 54.840 -0.562 0.000 0.780 71 L CB -0.589 41.041 42.059 -0.716 0.000 0.891 71 L HN 0.645 nan 8.230 nan 0.000 0.434 72 L N 1.582 122.678 121.223 -0.211 0.000 2.884 72 L HA -0.080 4.297 4.340 0.060 0.000 0.294 72 L C 0.692 177.457 176.870 -0.175 0.000 1.164 72 L CA 0.325 55.061 54.840 -0.173 0.000 0.918 72 L CB -0.324 41.637 42.059 -0.163 0.000 1.281 72 L HN 0.363 nan 8.230 nan 0.000 0.478 73 G N 6.119 114.821 108.800 -0.164 0.000 2.474 73 G HA2 0.101 4.097 3.960 0.060 0.000 0.233 73 G HA3 0.101 4.097 3.960 0.060 0.000 0.233 73 G C -2.354 172.508 174.900 -0.064 0.000 1.278 73 G CA -0.816 44.234 45.100 -0.083 0.000 0.861 73 G HN 0.704 nan 8.290 nan 0.000 0.567 74 P HA -0.038 nan 4.420 nan 0.000 0.259 74 P C 0.643 177.980 177.300 0.062 0.000 1.155 74 P CA 0.450 63.558 63.100 0.014 0.000 0.759 74 P CB -0.083 31.643 31.700 0.044 0.000 0.753 75 T N 1.621 116.178 114.554 0.004 0.000 2.851 75 T HA 0.439 4.825 4.350 0.060 0.000 0.298 75 T C 0.441 175.251 174.700 0.182 0.000 0.977 75 T CA -0.661 61.479 62.100 0.066 0.000 1.126 75 T CB 0.201 69.107 68.868 0.063 0.000 0.916 75 T HN 0.263 nan 8.240 nan 0.000 0.529 76 I N 4.051 124.808 120.570 0.313 0.000 2.460 76 I HA 0.197 4.403 4.170 0.060 0.000 0.277 76 I C 0.599 176.935 176.117 0.365 0.000 1.057 76 I CA -0.843 60.784 61.300 0.545 0.000 1.179 76 I CB 0.735 39.104 38.000 0.614 0.000 1.329 76 I HN 0.739 nan 8.210 nan 0.000 0.478 77 Q N 5.252 125.253 119.800 0.335 0.000 2.259 77 Q HA 0.854 5.230 4.340 0.060 0.000 0.246 77 Q C -0.708 175.410 176.000 0.197 0.000 0.920 77 Q CA -0.835 55.106 55.803 0.231 0.000 0.895 77 Q CB 2.551 31.408 28.738 0.199 0.000 1.220 77 Q HN 0.602 nan 8.270 nan 0.000 0.439 78 A N 1.657 124.562 122.820 0.141 0.000 2.589 78 A HA 0.424 4.781 4.320 0.060 0.000 0.296 78 A C -1.105 176.535 177.584 0.093 0.000 1.062 78 A CA -0.937 51.163 52.037 0.105 0.000 0.686 78 A CB 1.379 20.430 19.000 0.084 0.000 1.282 78 A HN 0.811 nan 8.150 nan 0.000 0.404 79 E N -0.070 120.182 120.200 0.086 0.000 2.622 79 E HA 0.491 4.877 4.350 0.060 0.000 0.255 79 E C -0.386 176.283 176.600 0.114 0.000 1.313 79 E CA -0.743 55.711 56.400 0.089 0.000 1.011 79 E CB 0.555 30.302 29.700 0.077 0.000 1.173 79 E HN 0.394 nan 8.360 nan 0.000 0.601 80 V N 1.043 121.053 119.914 0.160 0.000 2.567 80 V HA 0.094 4.250 4.120 0.060 0.000 0.289 80 V C -0.282 176.070 176.094 0.431 0.000 1.049 80 V CA -0.043 62.401 62.300 0.240 0.000 0.969 80 V CB -0.038 31.968 31.823 0.305 0.000 0.995 80 V HN 0.801 nan 8.190 nan 0.000 0.471 81 Y N 0.102 120.409 120.300 0.011 0.000 2.824 81 Y HA -0.278 4.308 4.550 0.060 0.000 0.470 81 Y C 1.024 176.927 175.900 0.004 0.000 1.195 81 Y CA 1.008 59.111 58.100 0.005 0.000 2.608 81 Y CB -1.585 36.879 38.460 0.007 0.000 1.174 81 Y HN 0.692 nan 8.280 nan 0.000 0.611 82 D N 3.565 124.090 120.400 0.208 0.000 3.465 82 D HA -0.000 4.676 4.640 0.060 0.000 0.252 82 D C 0.140 176.482 176.300 0.070 0.000 1.399 82 D CA 1.370 55.432 54.000 0.104 0.000 0.946 82 D CB 0.099 40.943 40.800 0.074 0.000 1.183 82 D HN 0.240 nan 8.370 nan 0.000 0.622 83 T N 1.387 115.970 114.554 0.048 0.000 2.903 83 T HA 0.207 4.594 4.350 0.060 0.000 0.314 83 T C 0.745 175.447 174.700 0.004 0.000 1.078 83 T CA -0.518 61.599 62.100 0.028 0.000 1.114 83 T CB 1.197 70.067 68.868 0.003 0.000 0.987 83 T HN -0.004 nan 8.240 nan 0.000 0.548 84 V N 2.421 122.344 119.914 0.015 0.000 2.850 84 V HA 0.716 4.872 4.120 0.060 0.000 0.315 84 V C -0.114 175.883 176.094 -0.163 0.000 1.064 84 V CA -0.703 61.551 62.300 -0.078 0.000 0.979 84 V CB 1.939 33.736 31.823 -0.044 0.000 1.039 84 V HN 0.719 nan 8.190 nan 0.000 0.452 85 V N 2.890 122.671 119.914 -0.222 0.000 2.925 85 V HA 0.629 4.785 4.120 0.060 0.000 0.311 85 V C -0.415 175.542 176.094 -0.227 0.000 1.104 85 V CA -0.391 61.762 62.300 -0.245 0.000 0.954 85 V CB 1.918 33.664 31.823 -0.128 0.000 1.022 85 V HN 0.726 nan 8.190 nan 0.000 0.427 86 I N 0.711 121.121 120.570 -0.267 0.000 3.660 86 I HA 0.803 5.010 4.170 0.060 0.000 0.287 86 I C -0.557 175.467 176.117 -0.155 0.000 1.142 86 I CA -0.847 60.350 61.300 -0.172 0.000 1.121 86 I CB 2.683 40.512 38.000 -0.285 0.000 1.373 86 I HN 0.676 nan 8.210 nan 0.000 0.473 87 T N 2.554 117.040 114.554 -0.113 0.000 3.894 87 T HA 0.165 4.551 4.350 0.060 0.000 0.196 87 T C -0.936 173.703 174.700 -0.103 0.000 0.537 87 T CA -0.454 61.551 62.100 -0.159 0.000 0.894 87 T CB 0.122 68.771 68.868 -0.366 0.000 1.332 87 T HN 0.389 nan 8.240 nan 0.000 0.505 88 L N 2.827 124.049 121.223 -0.002 0.000 2.367 88 L HA 0.559 4.935 4.340 0.060 0.000 0.275 88 L C -0.452 176.385 176.870 -0.055 0.000 1.129 88 L CA -0.256 54.579 54.840 -0.009 0.000 0.839 88 L CB 0.446 42.534 42.059 0.049 0.000 1.133 88 L HN 0.324 nan 8.230 nan 0.000 0.453 89 K N 4.225 124.589 120.400 -0.060 0.000 2.404 89 K HA 0.183 4.539 4.320 0.060 0.000 0.257 89 K C -0.010 176.564 176.600 -0.044 0.000 1.026 89 K CA -0.010 56.240 56.287 -0.063 0.000 0.951 89 K CB 0.680 33.142 32.500 -0.063 0.000 1.203 89 K HN 0.475 nan 8.250 nan 0.000 0.446 90 N N 4.077 122.754 118.700 -0.038 0.000 3.063 90 N HA -0.067 4.709 4.740 0.060 0.000 0.327 90 N C -0.092 175.427 175.510 0.014 0.000 1.225 90 N CA -0.132 52.905 53.050 -0.021 0.000 1.184 90 N CB 0.129 38.621 38.487 0.009 0.000 1.438 90 N HN 0.517 nan 8.380 nan 0.000 0.555 91 M N 1.098 120.708 119.600 0.017 0.000 2.868 91 M HA -0.014 4.502 4.480 0.060 0.000 0.200 91 M C 0.325 176.663 176.300 0.065 0.000 1.098 91 M CA 0.115 55.442 55.300 0.045 0.000 1.072 91 M CB -0.274 32.363 32.600 0.061 0.000 1.794 91 M HN 0.345 nan 8.290 nan 0.000 0.477 92 A N -0.531 122.331 122.820 0.071 0.000 2.475 92 A HA 0.652 5.008 4.320 0.060 0.000 0.281 92 A C 0.809 178.474 177.584 0.135 0.000 1.263 92 A CA -0.352 51.754 52.037 0.115 0.000 0.776 92 A CB 0.746 19.826 19.000 0.134 0.000 1.347 92 A HN 0.326 nan 8.150 nan 0.000 0.443 93 S N -0.923 114.893 115.700 0.194 0.000 2.458 93 S HA 0.062 4.568 4.470 0.060 0.000 0.223 93 S C 0.714 175.381 174.600 0.113 0.000 1.019 93 S CA 0.460 58.759 58.200 0.164 0.000 0.937 93 S CB -0.416 62.914 63.200 0.218 0.000 0.788 93 S HN 0.710 nan 8.310 nan 0.000 0.511 94 H N 3.484 122.589 119.070 0.058 0.000 2.803 94 H HA 0.274 4.867 4.556 0.061 0.000 0.330 94 H C -2.091 173.224 175.328 -0.021 0.000 1.057 94 H CA -1.514 54.502 56.048 -0.054 0.000 1.458 94 H CB 1.503 31.177 29.762 -0.148 0.000 1.470 94 H HN 0.103 nan 8.280 nan 0.000 0.560 95 P HA -0.108 nan 4.420 nan 0.000 0.233 95 P C 0.150 177.416 177.300 -0.057 0.000 1.167 95 P CA 0.315 63.431 63.100 0.028 0.000 0.770 95 P CB 0.010 31.659 31.700 -0.085 0.000 0.837 96 V N -1.224 118.695 119.914 0.009 0.000 3.031 96 V HA -0.166 3.990 4.120 0.060 0.000 0.242 96 V C 0.806 176.881 176.094 -0.031 0.000 1.851 96 V CA 0.625 62.892 62.300 -0.056 0.000 1.678 96 V CB -0.826 30.926 31.823 -0.118 0.000 0.915 96 V HN 0.368 nan 8.190 nan 0.000 0.523 97 S N 5.103 120.830 115.700 0.045 0.000 3.339 97 S HA 0.848 5.354 4.470 0.060 0.000 0.221 97 S C -0.229 174.518 174.600 0.244 0.000 1.059 97 S CA -0.212 58.075 58.200 0.145 0.000 1.365 97 S CB 1.326 64.622 63.200 0.160 0.000 1.065 97 S HN 1.874 nan 8.310 nan 0.000 0.618 98 L N -0.012 121.379 121.223 0.279 0.000 2.705 98 L HA 0.375 4.751 4.340 0.060 0.000 0.260 98 L C -0.639 176.271 176.870 0.066 0.000 0.921 98 L CA -0.628 54.280 54.840 0.113 0.000 0.948 98 L CB 1.882 43.759 42.059 -0.303 0.000 1.427 98 L HN 0.904 nan 8.230 nan 0.000 0.432 99 H N 3.408 122.548 119.070 0.116 0.000 4.026 99 H HA 0.701 5.293 4.556 0.061 0.000 0.141 99 H C 0.461 175.833 175.328 0.074 0.000 1.513 99 H CA 1.340 57.479 56.048 0.151 0.000 1.514 99 H CB 1.692 31.565 29.762 0.184 0.000 1.208 99 H HN 0.749 nan 8.280 nan 0.000 0.549 100 A N -0.886 122.134 122.820 0.333 0.000 3.540 100 A HA 0.029 4.385 4.320 0.060 0.000 0.195 100 A C 0.500 177.959 177.584 -0.208 0.000 1.308 100 A CA 0.486 52.334 52.037 -0.315 0.000 1.221 100 A CB -0.782 17.601 19.000 -1.028 0.000 0.893 100 A HN 0.827 nan 8.150 nan 0.000 0.419 101 V N 0.770 120.635 119.914 -0.081 0.000 5.560 101 V HA 0.242 4.398 4.120 0.060 0.000 0.297 101 V C 0.661 176.562 176.094 -0.323 0.000 0.697 101 V CA 2.108 64.276 62.300 -0.221 0.000 1.103 101 V CB -1.211 30.439 31.823 -0.288 0.000 1.292 101 V HN 2.713 nan 8.190 nan 0.000 0.440 102 G N 2.458 111.068 108.800 -0.316 0.000 2.610 102 G HA2 0.400 4.396 3.960 0.060 0.000 0.136 102 G HA3 0.400 4.396 3.960 0.060 0.000 0.136 102 G C -0.236 174.452 174.900 -0.353 0.000 1.070 102 G CA -0.080 44.689 45.100 -0.551 0.000 0.812 102 G HN 2.407 nan 8.290 nan 0.000 0.495 103 V N -3.814 116.009 119.914 -0.151 0.000 3.290 103 V HA 0.827 4.983 4.120 0.060 0.000 0.287 103 V C 0.548 176.686 176.094 0.074 0.000 1.855 103 V CA -0.421 61.800 62.300 -0.132 0.000 0.980 103 V CB 0.532 32.132 31.823 -0.372 0.000 1.151 103 V HN 1.857 nan 8.190 nan 0.000 0.484 104 S N -0.527 115.174 115.700 0.001 0.000 2.617 104 S HA 0.846 5.352 4.470 0.060 0.000 0.269 104 S C -0.630 174.125 174.600 0.258 0.000 1.292 104 S CA -0.008 58.266 58.200 0.123 0.000 1.010 104 S CB 1.325 64.486 63.200 -0.065 0.000 0.944 104 S HN 0.892 nan 8.310 nan 0.000 0.536 105 Y N -0.547 119.782 120.300 0.049 0.000 2.380 105 Y HA 0.486 5.073 4.550 0.060 0.000 0.135 105 Y C 0.644 176.736 175.900 0.320 0.000 1.656 105 Y CA -1.349 56.871 58.100 0.200 0.000 1.574 105 Y CB 0.144 38.733 38.460 0.215 0.000 1.137 105 Y HN 0.903 nan 8.280 nan 0.000 0.310 106 W N 0.079 121.559 121.300 0.300 0.000 0.462 106 W HA -0.160 4.536 4.660 0.061 0.000 0.214 106 W C 0.141 176.737 176.519 0.129 0.000 0.947 106 W CA 0.569 58.008 57.345 0.158 0.000 0.308 106 W CB -0.140 29.392 29.460 0.120 0.000 1.750 106 W HN 0.323 nan 8.180 nan 0.000 0.438 107 K N -2.259 118.367 120.400 0.378 0.000 3.609 107 K HA -0.231 4.125 4.320 0.060 0.000 0.277 107 K C 0.331 177.060 176.600 0.214 0.000 1.196 107 K CA 1.692 58.113 56.287 0.223 0.000 1.022 107 K CB -2.307 30.254 32.500 0.102 0.000 1.292 107 K HN 0.342 nan 8.250 nan 0.000 0.484 108 A N 0.624 123.613 122.820 0.281 0.000 2.412 108 A HA 0.459 4.815 4.320 0.060 0.000 0.253 108 A C 1.180 178.912 177.584 0.248 0.000 1.334 108 A CA 0.981 53.140 52.037 0.203 0.000 0.929 108 A CB -0.025 19.112 19.000 0.229 0.000 0.983 108 A HN 0.306 nan 8.150 nan 0.000 0.508 109 S N -0.871 115.034 115.700 0.342 0.000 3.324 109 S HA -0.015 4.491 4.470 0.060 0.000 0.229 109 S C 0.408 175.256 174.600 0.414 0.000 1.043 109 S CA 0.058 58.519 58.200 0.435 0.000 1.107 109 S CB -0.381 63.019 63.200 0.334 0.000 1.057 109 S HN 0.777 nan 8.310 nan 0.000 0.418 110 E N 3.185 123.713 120.200 0.547 0.000 2.030 110 E HA 0.284 4.670 4.350 0.060 0.000 0.267 110 E C 0.533 177.060 176.600 -0.121 0.000 1.172 110 E CA 0.012 56.530 56.400 0.196 0.000 1.080 110 E CB -0.854 28.864 29.700 0.030 0.000 1.080 110 E HN 0.373 nan 8.360 nan 0.000 0.446 111 G N 2.876 111.603 108.800 -0.122 0.000 2.326 111 G HA2 0.231 4.228 3.960 0.060 0.000 0.286 111 G HA3 0.231 4.228 3.960 0.060 0.000 0.286 111 G C -0.178 174.576 174.900 -0.243 0.000 0.927 111 G CA 0.257 45.319 45.100 -0.063 0.000 1.553 111 G HN 0.705 nan 8.290 nan 0.000 0.415 112 A N 2.322 125.002 122.820 -0.234 0.000 2.593 112 A HA 0.835 5.191 4.320 0.060 0.000 0.290 112 A C 0.025 177.527 177.584 -0.138 0.000 1.126 112 A CA -0.631 51.198 52.037 -0.347 0.000 0.695 112 A CB 1.581 20.078 19.000 -0.838 0.000 1.290 112 A HN 0.411 nan 8.150 nan 0.000 0.414 113 E N 0.708 120.853 120.200 -0.090 0.000 3.575 113 E HA 0.214 4.601 4.350 0.060 0.000 0.201 113 E C -1.309 175.389 176.600 0.164 0.000 0.999 113 E CA -0.191 56.238 56.400 0.048 0.000 1.315 113 E CB 0.230 29.950 29.700 0.034 0.000 1.146 113 E HN 0.684 nan 8.360 nan 0.000 0.453 114 Y N -1.930 118.369 120.300 -0.001 0.000 2.596 114 Y HA 0.448 5.034 4.550 0.061 0.000 0.326 114 Y C 0.515 176.409 175.900 -0.010 0.000 1.167 114 Y CA -1.496 56.605 58.100 0.000 0.000 1.246 114 Y CB 0.496 38.956 38.460 0.002 0.000 1.347 114 Y HN -0.194 nan 8.280 nan 0.000 0.515 115 D N 2.683 123.093 120.400 0.017 0.000 2.569 115 D HA -0.104 4.573 4.640 0.060 0.000 0.254 115 D C -0.598 175.548 176.300 -0.256 0.000 1.274 115 D CA 0.429 54.368 54.000 -0.101 0.000 1.306 115 D CB -0.652 40.092 40.800 -0.093 0.000 1.139 115 D HN 0.700 nan 8.370 nan 0.000 0.511 116 D N 2.897 123.188 120.400 -0.183 0.000 2.683 116 D HA -0.027 4.650 4.640 0.060 0.000 0.309 116 D C -0.129 176.112 176.300 -0.099 0.000 1.238 116 D CA -0.630 53.243 54.000 -0.212 0.000 0.936 116 D CB 0.328 41.040 40.800 -0.146 0.000 1.001 116 D HN 0.088 nan 8.370 nan 0.000 0.505 117 Q N 0.735 120.476 119.800 -0.097 0.000 4.078 117 Q HA -0.179 4.197 4.340 0.060 0.000 0.380 117 Q C 0.444 176.410 176.000 -0.056 0.000 1.164 117 Q CA 0.952 56.715 55.803 -0.067 0.000 1.246 117 Q CB -0.329 28.366 28.738 -0.072 0.000 1.084 117 Q HN 0.667 nan 8.270 nan 0.000 0.492 118 T N -1.400 113.131 114.554 -0.039 0.000 3.384 118 T HA 0.037 4.423 4.350 0.060 0.000 0.271 118 T C -0.481 174.203 174.700 -0.026 0.000 0.837 118 T CA 0.763 62.843 62.100 -0.035 0.000 0.888 118 T CB 0.196 69.049 68.868 -0.025 0.000 1.224 118 T HN 0.615 nan 8.240 nan 0.000 0.612 119 S N 1.550 117.241 115.700 -0.016 0.000 3.914 119 S HA -0.081 4.425 4.470 0.060 0.000 0.674 119 S C -0.324 174.269 174.600 -0.012 0.000 1.528 119 S CA 0.398 58.591 58.200 -0.012 0.000 1.636 119 S CB -0.551 62.639 63.200 -0.018 0.000 0.356 119 S HN 1.019 nan 8.310 nan 0.000 1.280 120 Q N 2.390 122.183 119.800 -0.011 0.000 2.726 120 Q HA 0.108 4.484 4.340 0.060 0.000 0.242 120 Q C 0.573 176.554 176.000 -0.031 0.000 1.130 120 Q CA 0.646 56.438 55.803 -0.019 0.000 1.031 120 Q CB -0.088 28.642 28.738 -0.014 0.000 1.326 120 Q HN 0.960 nan 8.270 nan 0.000 0.572 121 R N 0.195 120.665 120.500 -0.050 0.000 3.188 121 R HA -0.279 4.098 4.340 0.060 0.000 0.247 121 R C -0.680 175.595 176.300 -0.042 0.000 0.918 121 R CA 1.484 57.550 56.100 -0.057 0.000 0.629 121 R CB -1.079 29.197 30.300 -0.041 0.000 1.087 121 R HN 0.915 nan 8.270 nan 0.000 0.462 122 E N -1.752 118.424 120.200 -0.040 0.000 1.237 122 E HA -0.012 4.374 4.350 0.060 0.000 0.205 122 E C -0.019 176.578 176.600 -0.007 0.000 0.979 122 E CA 0.146 56.537 56.400 -0.014 0.000 0.945 122 E CB 0.072 29.763 29.700 -0.015 0.000 4.739 122 E HN 0.397 nan 8.360 nan 0.000 0.646 123 K N 0.601 120.987 120.400 -0.024 0.000 2.469 123 K HA 0.241 4.597 4.320 0.060 0.000 0.204 123 K C 1.013 177.572 176.600 -0.067 0.000 1.047 123 K CA -0.043 56.232 56.287 -0.021 0.000 1.072 123 K CB 1.111 33.614 32.500 0.005 0.000 0.863 123 K HN 0.016 nan 8.250 nan 0.000 0.530 124 E N 1.883 122.016 120.200 -0.111 0.000 1.999 124 E HA -0.154 4.232 4.350 0.060 0.000 0.194 124 E C 0.981 177.405 176.600 -0.293 0.000 0.995 124 E CA 1.191 57.470 56.400 -0.202 0.000 0.825 124 E CB 0.230 29.788 29.700 -0.237 0.000 0.777 124 E HN 0.150 nan 8.360 nan 0.000 0.459 125 D N 0.572 120.769 120.400 -0.339 0.000 2.371 125 D HA -0.081 4.595 4.640 0.060 0.000 0.221 125 D C 0.100 176.235 176.300 -0.274 0.000 0.986 125 D CA 0.505 54.236 54.000 -0.447 0.000 0.899 125 D CB -0.121 40.299 40.800 -0.633 0.000 0.902 125 D HN 0.139 nan 8.370 nan 0.000 0.530 126 D N 0.818 121.136 120.400 -0.135 0.000 2.395 126 D HA 0.054 4.730 4.640 0.060 0.000 0.250 126 D C 0.086 176.349 176.300 -0.061 0.000 1.203 126 D CA 0.436 54.412 54.000 -0.040 0.000 0.872 126 D CB -0.117 40.673 40.800 -0.016 0.000 0.941 126 D HN 0.090 nan 8.370 nan 0.000 0.504 127 K N -0.237 120.098 120.400 -0.108 0.000 2.053 127 K HA -0.013 4.343 4.320 0.060 0.000 0.419 127 K C -1.285 175.151 176.600 -0.275 0.000 1.776 127 K CA -0.183 56.005 56.287 -0.165 0.000 1.207 127 K CB -0.646 31.748 32.500 -0.176 0.000 1.434 127 K HN -0.135 nan 8.250 nan 0.000 0.451 128 V N 3.114 122.895 119.914 -0.222 0.000 3.653 128 V HA 0.636 4.792 4.120 0.060 0.000 0.282 128 V C 0.240 176.108 176.094 -0.375 0.000 0.993 128 V CA -0.137 62.075 62.300 -0.146 0.000 0.986 128 V CB 0.332 32.170 31.823 0.025 0.000 1.249 128 V HN 0.508 nan 8.190 nan 0.000 0.423 129 F N -1.425 118.568 119.950 0.071 0.000 2.664 129 F HA 0.574 5.137 4.527 0.061 0.000 0.317 129 F C -2.476 173.342 175.800 0.030 0.000 1.108 129 F CA -2.204 55.824 58.000 0.047 0.000 0.957 129 F CB 1.568 40.593 39.000 0.042 0.000 1.365 129 F HN 0.221 nan 8.300 nan 0.000 0.475 130 P HA 0.086 nan 4.420 nan 0.000 0.268 130 P C 0.676 178.036 177.300 0.100 0.000 1.189 130 P CA 2.056 65.246 63.100 0.150 0.000 0.771 130 P CB 0.381 32.158 31.700 0.129 0.000 0.822 131 G N 1.421 110.258 108.800 0.060 0.000 2.650 131 G HA2 -0.292 3.704 3.960 0.060 0.000 0.245 131 G HA3 -0.292 3.704 3.960 0.060 0.000 0.245 131 G C 0.778 175.678 174.900 0.001 0.000 1.044 131 G CA 0.559 45.677 45.100 0.029 0.000 0.669 131 G HN 0.933 nan 8.290 nan 0.000 0.548 132 G N 0.353 109.161 108.800 0.015 0.000 2.361 132 G HA2 0.540 4.537 3.960 0.060 0.000 0.260 132 G HA3 0.540 4.537 3.960 0.060 0.000 0.260 132 G C 0.305 175.135 174.900 -0.117 0.000 1.261 132 G CA 1.036 46.101 45.100 -0.058 0.000 0.897 132 G HN 1.511 nan 8.290 nan 0.000 0.499 133 S N 2.426 117.986 115.700 -0.233 0.000 2.498 133 S HA 0.437 4.943 4.470 0.060 0.000 0.324 133 S C -0.482 173.911 174.600 -0.345 0.000 1.071 133 S CA -0.987 57.088 58.200 -0.208 0.000 1.113 133 S CB 1.099 64.211 63.200 -0.147 0.000 0.976 133 S HN 0.625 nan 8.310 nan 0.000 0.462 134 H N 1.594 120.595 119.070 -0.116 0.000 2.492 134 H HA 0.474 5.066 4.556 0.060 0.000 0.345 134 H C 0.176 175.363 175.328 -0.236 0.000 1.136 134 H CA -0.267 55.675 56.048 -0.177 0.000 1.202 134 H CB 2.033 31.668 29.762 -0.212 0.000 1.524 134 H HN 0.698 nan 8.280 nan 0.000 0.506 135 T N 2.379 116.881 114.554 -0.086 0.000 2.910 135 T HA 0.294 4.680 4.350 0.060 0.000 0.293 135 T C -0.707 173.844 174.700 -0.247 0.000 1.015 135 T CA -0.119 61.889 62.100 -0.153 0.000 1.094 135 T CB 0.046 68.837 68.868 -0.128 0.000 0.968 135 T HN 0.306 nan 8.240 nan 0.000 0.521 136 Y N 2.088 122.245 120.300 -0.238 0.000 2.509 136 Y HA 0.700 5.286 4.550 0.061 0.000 0.341 136 Y C -0.063 175.575 175.900 -0.436 0.000 1.038 136 Y CA -0.716 57.175 58.100 -0.348 0.000 1.089 136 Y CB 2.179 40.327 38.460 -0.521 0.000 1.241 136 Y HN 0.502 nan 8.280 nan 0.000 0.468 137 V N 3.447 123.245 119.914 -0.192 0.000 2.891 137 V HA 0.757 4.913 4.120 0.060 0.000 0.304 137 V C -2.358 173.664 176.094 -0.121 0.000 1.171 137 V CA -0.453 61.698 62.300 -0.248 0.000 0.943 137 V CB 1.483 33.250 31.823 -0.092 0.000 1.037 137 V HN 0.816 nan 8.190 nan 0.000 0.427 138 W N 3.565 124.793 121.300 -0.119 0.000 3.298 138 W HA 0.728 5.424 4.660 0.060 0.000 0.302 138 W C -1.646 174.769 176.519 -0.173 0.000 1.255 138 W CA -0.941 56.292 57.345 -0.187 0.000 1.196 138 W CB 0.515 29.809 29.460 -0.276 0.000 1.364 138 W HN 0.597 nan 8.180 nan 0.000 0.566 139 Q N 0.809 120.678 119.800 0.114 0.000 2.297 139 Q HA 0.730 5.107 4.340 0.060 0.000 0.269 139 Q C -1.047 174.948 176.000 -0.008 0.000 1.051 139 Q CA -1.472 54.345 55.803 0.023 0.000 0.869 139 Q CB 2.861 31.540 28.738 -0.098 0.000 1.346 139 Q HN 0.363 nan 8.270 nan 0.000 0.457 140 V N 2.238 122.145 119.914 -0.011 0.000 2.348 140 V HA 0.251 4.407 4.120 0.060 0.000 0.270 140 V C -0.270 175.768 176.094 -0.093 0.000 1.037 140 V CA -0.328 61.956 62.300 -0.026 0.000 0.872 140 V CB 0.649 32.489 31.823 0.029 0.000 1.002 140 V HN 0.561 nan 8.190 nan 0.000 0.464 141 L N 5.639 126.799 121.223 -0.105 0.000 2.357 141 L HA 0.398 4.775 4.340 0.060 0.000 0.273 141 L C 1.716 178.483 176.870 -0.171 0.000 1.080 141 L CA -0.577 54.167 54.840 -0.161 0.000 0.803 141 L CB 1.642 43.633 42.059 -0.112 0.000 1.174 141 L HN 0.746 nan 8.230 nan 0.000 0.443 142 K N 0.768 121.008 120.400 -0.266 0.000 2.103 142 K HA -0.228 4.128 4.320 0.060 0.000 0.207 142 K C 1.154 177.705 176.600 -0.081 0.000 1.048 142 K CA 1.576 57.740 56.287 -0.205 0.000 0.930 142 K CB -0.060 32.303 32.500 -0.228 0.000 0.716 142 K HN 0.470 nan 8.250 nan 0.000 0.444 143 E N 1.285 121.441 120.200 -0.074 0.000 2.516 143 E HA -0.070 4.316 4.350 0.060 0.000 0.199 143 E C 0.684 177.274 176.600 -0.016 0.000 1.069 143 E CA 0.605 56.985 56.400 -0.033 0.000 0.876 143 E CB -0.069 29.613 29.700 -0.030 0.000 0.843 143 E HN 0.352 nan 8.360 nan 0.000 0.530 144 N N -0.516 118.173 118.700 -0.019 0.000 2.250 144 N HA 0.120 4.896 4.740 0.060 0.000 0.190 144 N C 0.712 176.253 175.510 0.053 0.000 1.116 144 N CA 0.636 53.696 53.050 0.017 0.000 0.881 144 N CB 0.397 38.884 38.487 0.000 0.000 1.006 144 N HN 0.178 nan 8.380 nan 0.000 0.491 145 G N 2.469 111.289 108.800 0.034 0.000 2.443 145 G HA2 0.077 4.074 3.960 0.060 0.000 0.286 145 G HA3 0.077 4.074 3.960 0.060 0.000 0.286 145 G C -1.925 173.001 174.900 0.044 0.000 1.393 145 G CA -0.261 44.868 45.100 0.047 0.000 1.080 145 G HN 0.067 nan 8.290 nan 0.000 0.566 146 P HA 0.322 nan 4.420 nan 0.000 0.306 146 P C -0.256 177.055 177.300 0.019 0.000 1.309 146 P CA -0.365 62.743 63.100 0.013 0.000 0.759 146 P CB 1.081 32.783 31.700 0.004 0.000 1.314 147 M N -1.079 118.528 119.600 0.012 0.000 2.809 147 M HA 0.231 4.748 4.480 0.060 0.000 0.388 147 M C 0.789 177.098 176.300 0.015 0.000 1.248 147 M CA -0.624 54.686 55.300 0.017 0.000 0.885 147 M CB -0.960 31.650 32.600 0.018 0.000 1.386 147 M HN 0.635 nan 8.290 nan 0.000 0.509 148 A N -0.184 122.644 122.820 0.014 0.000 3.292 148 A HA -0.262 4.094 4.320 0.060 0.000 0.273 148 A C 1.731 179.322 177.584 0.011 0.000 1.153 148 A CA 2.068 54.113 52.037 0.012 0.000 0.998 148 A CB -1.641 17.368 19.000 0.016 0.000 0.977 148 A HN 0.535 nan 8.150 nan 0.000 0.707 149 S N -1.539 114.168 115.700 0.011 0.000 2.687 149 S HA 0.229 4.735 4.470 0.060 0.000 0.247 149 S C -0.060 174.547 174.600 0.012 0.000 1.050 149 S CA 0.361 58.570 58.200 0.014 0.000 1.063 149 S CB 0.181 63.392 63.200 0.018 0.000 1.039 149 S HN 0.556 nan 8.310 nan 0.000 0.580 150 D N 3.399 123.801 120.400 0.003 0.000 2.185 150 D HA 0.377 5.053 4.640 0.060 0.000 0.247 150 D C -2.377 173.907 176.300 -0.026 0.000 1.027 150 D CA -1.318 52.677 54.000 -0.009 0.000 0.861 150 D CB 1.709 42.500 40.800 -0.015 0.000 1.202 150 D HN 0.258 nan 8.370 nan 0.000 0.453 151 P HA -0.047 nan 4.420 nan 0.000 0.270 151 P C -0.065 177.184 177.300 -0.085 0.000 1.216 151 P CA -0.248 62.804 63.100 -0.080 0.000 0.788 151 P CB 1.029 32.668 31.700 -0.101 0.000 0.883 152 L N 2.090 123.247 121.223 -0.110 0.000 2.387 152 L HA 0.274 4.651 4.340 0.060 0.000 0.267 152 L C -0.954 175.873 176.870 -0.071 0.000 1.197 152 L CA 0.111 54.905 54.840 -0.076 0.000 1.070 152 L CB -0.886 41.133 42.059 -0.068 0.000 1.349 152 L HN 0.483 nan 8.230 nan 0.000 0.422 153 c N 3.495 122.060 118.600 -0.059 0.000 3.119 153 c HA 0.038 4.644 4.570 0.060 0.000 0.382 153 c C -0.418 173.589 174.090 -0.139 0.000 0.943 153 c CA -1.198 55.108 56.329 -0.038 0.000 1.343 153 c CB -0.487 42.061 42.510 0.063 0.000 1.736 153 c HN 0.586 nan 8.230 nan 0.000 0.501 154 L N 4.066 125.142 121.223 -0.244 0.000 2.257 154 L HA 0.448 4.824 4.340 0.060 0.000 0.290 154 L C 1.066 177.495 176.870 -0.735 0.000 1.044 154 L CA 0.075 54.600 54.840 -0.525 0.000 0.810 154 L CB 1.653 43.302 42.059 -0.683 0.000 1.193 154 L HN 0.799 nan 8.230 nan 0.000 0.425 155 T N 0.267 114.386 114.554 -0.724 0.000 2.751 155 T HA 0.212 4.598 4.350 0.060 0.000 0.279 155 T C -0.536 173.868 174.700 -0.494 0.000 0.941 155 T CA -0.011 61.678 62.100 -0.686 0.000 1.192 155 T CB -0.386 68.166 68.868 -0.527 0.000 0.883 155 T HN 0.190 nan 8.240 nan 0.000 0.534 156 Y N 1.162 121.276 120.300 -0.309 0.000 2.615 156 Y HA 0.695 5.282 4.550 0.061 0.000 0.341 156 Y C 0.427 176.095 175.900 -0.386 0.000 1.089 156 Y CA -1.612 56.366 58.100 -0.204 0.000 1.049 156 Y CB 2.282 40.776 38.460 0.058 0.000 1.296 156 Y HN 0.953 nan 8.280 nan 0.000 0.470 157 S N 0.288 115.938 115.700 -0.084 0.000 2.998 157 S HA 0.894 5.400 4.470 0.060 0.000 0.321 157 S C -1.637 172.922 174.600 -0.067 0.000 1.171 157 S CA -0.441 57.613 58.200 -0.243 0.000 0.882 157 S CB 2.352 65.295 63.200 -0.428 0.000 1.301 157 S HN 0.842 nan 8.310 nan 0.000 0.629 158 Y N -0.819 119.453 120.300 -0.047 0.000 2.853 158 Y HA 0.874 5.461 4.550 0.061 0.000 0.326 158 Y C -1.263 174.583 175.900 -0.090 0.000 1.384 158 Y CA -1.133 56.945 58.100 -0.037 0.000 1.077 158 Y CB 0.280 38.751 38.460 0.017 0.000 1.395 158 Y HN 1.326 nan 8.280 nan 0.000 0.451 159 L N -1.930 119.570 121.223 0.462 0.000 3.167 159 L HA 0.554 4.931 4.340 0.060 0.000 0.273 159 L C -1.338 175.741 176.870 0.348 0.000 0.969 159 L CA -0.810 54.184 54.840 0.256 0.000 1.033 159 L CB 1.328 43.449 42.059 0.104 0.000 1.544 159 L HN 0.903 nan 8.230 nan 0.000 0.393 160 S N -0.354 115.574 115.700 0.380 0.000 2.416 160 S HA 0.253 4.760 4.470 0.060 0.000 0.287 160 S C 0.633 175.352 174.600 0.200 0.000 1.139 160 S CA -0.338 58.045 58.200 0.305 0.000 1.058 160 S CB -0.018 63.334 63.200 0.253 0.000 0.967 160 S HN 0.862 nan 8.310 nan 0.000 0.495 161 H N 4.668 123.821 119.070 0.137 0.000 2.547 161 H HA 0.026 4.619 4.556 0.060 0.000 0.272 161 H C 0.924 176.262 175.328 0.016 0.000 0.989 161 H CA 1.055 57.164 56.048 0.101 0.000 1.214 161 H CB -0.015 29.827 29.762 0.134 0.000 1.389 161 H HN 0.635 nan 8.280 nan 0.000 0.577 162 V N 1.176 121.138 119.914 0.079 0.000 2.427 162 V HA 0.043 4.200 4.120 0.060 0.000 0.240 162 V C -0.536 175.523 176.094 -0.059 0.000 1.128 162 V CA 0.429 62.739 62.300 0.017 0.000 1.262 162 V CB -1.549 30.265 31.823 -0.016 0.000 1.277 162 V HN 0.519 nan 8.190 nan 0.000 0.482 163 D N 2.753 123.081 120.400 -0.119 0.000 4.844 163 D HA -0.179 4.497 4.640 0.060 0.000 0.239 163 D C 0.167 176.370 176.300 -0.163 0.000 1.115 163 D CA 0.741 54.658 54.000 -0.138 0.000 1.241 163 D CB -0.342 40.424 40.800 -0.056 0.000 0.748 163 D HN 0.417 nan 8.370 nan 0.000 0.368 164 L N 4.200 125.295 121.223 -0.214 0.000 1.943 164 L HA -0.115 4.261 4.340 0.060 0.000 0.215 164 L C 2.872 179.684 176.870 -0.098 0.000 1.074 164 L CA 1.717 56.467 54.840 -0.150 0.000 0.759 164 L CB -1.417 40.555 42.059 -0.144 0.000 0.888 164 L HN 0.609 nan 8.230 nan 0.000 0.433 165 V N -0.174 119.693 119.914 -0.080 0.000 2.284 165 V HA -0.444 3.712 4.120 0.060 0.000 0.248 165 V C 1.902 177.963 176.094 -0.055 0.000 1.022 165 V CA 2.520 64.789 62.300 -0.052 0.000 1.073 165 V CB -0.988 30.810 31.823 -0.043 0.000 0.713 165 V HN 0.483 nan 8.190 nan 0.000 0.496 166 K N 0.272 120.637 120.400 -0.058 0.000 2.773 166 K HA 0.017 4.373 4.320 0.060 0.000 0.222 166 K C 0.211 176.739 176.600 -0.120 0.000 0.985 166 K CA 0.654 56.904 56.287 -0.061 0.000 1.126 166 K CB -0.212 32.276 32.500 -0.021 0.000 0.919 166 K HN 0.625 nan 8.250 nan 0.000 0.487 167 D N -0.730 119.564 120.400 -0.177 0.000 3.028 167 D HA 0.135 4.811 4.640 0.060 0.000 0.205 167 D C 1.410 177.633 176.300 -0.128 0.000 1.489 167 D CA -0.272 53.554 54.000 -0.290 0.000 1.452 167 D CB -0.342 40.318 40.800 -0.235 0.000 1.052 167 D HN -0.120 nan 8.370 nan 0.000 0.221 168 L N 1.450 122.648 121.223 -0.042 0.000 2.113 168 L HA -0.330 4.046 4.340 0.060 0.000 0.237 168 L C 1.610 178.548 176.870 0.112 0.000 1.113 168 L CA 1.667 56.539 54.840 0.052 0.000 0.837 168 L CB -0.863 41.229 42.059 0.055 0.000 0.929 168 L HN 0.222 nan 8.230 nan 0.000 0.449 169 N N -0.449 118.308 118.700 0.095 0.000 2.661 169 N HA -0.163 4.613 4.740 0.060 0.000 0.196 169 N C 1.528 177.006 175.510 -0.053 0.000 1.129 169 N CA 1.435 54.558 53.050 0.123 0.000 0.938 169 N CB -0.097 38.431 38.487 0.067 0.000 0.966 169 N HN 0.606 nan 8.380 nan 0.000 0.450 170 S N -1.847 113.801 115.700 -0.087 0.000 2.549 170 S HA 0.325 4.831 4.470 0.060 0.000 0.225 170 S C 0.956 175.446 174.600 -0.184 0.000 1.039 170 S CA 0.293 58.458 58.200 -0.058 0.000 0.942 170 S CB 1.270 64.548 63.200 0.129 0.000 0.881 170 S HN 0.243 nan 8.310 nan 0.000 0.503 171 G N 1.180 109.893 108.800 -0.146 0.000 2.565 171 G HA2 0.049 4.045 3.960 0.060 0.000 0.156 171 G HA3 0.049 4.045 3.960 0.060 0.000 0.156 171 G C -0.865 174.118 174.900 0.139 0.000 1.074 171 G CA -0.603 44.441 45.100 -0.093 0.000 0.804 171 G HN 0.319 nan 8.290 nan 0.000 0.496 172 L N 1.432 122.741 121.223 0.142 0.000 2.426 172 L HA 0.855 5.231 4.340 0.060 0.000 0.255 172 L C 0.240 176.984 176.870 -0.210 0.000 1.080 172 L CA -0.702 54.282 54.840 0.239 0.000 0.960 172 L CB 0.927 43.166 42.059 0.300 0.000 1.326 172 L HN 0.518 nan 8.230 nan 0.000 0.441 173 I N -0.081 120.132 120.570 -0.595 0.000 2.526 173 I HA 0.596 4.803 4.170 0.060 0.000 0.305 173 I C -1.037 174.703 176.117 -0.628 0.000 1.951 173 I CA -0.224 60.758 61.300 -0.530 0.000 0.938 173 I CB 1.648 39.486 38.000 -0.270 0.000 1.543 173 I HN 0.467 nan 8.210 nan 0.000 0.609 174 G N 3.516 111.672 108.800 -1.073 0.000 2.827 174 G HA2 0.840 4.836 3.960 0.060 0.000 0.296 174 G HA3 0.840 4.836 3.960 0.060 0.000 0.296 174 G C -1.739 172.656 174.900 -0.842 0.000 1.362 174 G CA -0.214 44.340 45.100 -0.910 0.000 0.809 174 G HN 0.907 nan 8.290 nan 0.000 0.522 175 A N -0.593 121.957 122.820 -0.451 0.000 2.292 175 A HA 0.729 5.086 4.320 0.060 0.000 0.319 175 A C -1.195 176.327 177.584 -0.102 0.000 1.206 175 A CA -0.432 51.453 52.037 -0.254 0.000 0.835 175 A CB 1.350 20.303 19.000 -0.078 0.000 1.164 175 A HN 1.162 nan 8.150 nan 0.000 0.505 176 L N 3.500 124.682 121.223 -0.067 0.000 2.376 176 L HA 0.747 5.124 4.340 0.060 0.000 0.275 176 L C -1.170 175.764 176.870 0.107 0.000 0.987 176 L CA -0.245 54.651 54.840 0.093 0.000 0.828 176 L CB 1.179 43.314 42.059 0.126 0.000 1.249 176 L HN 0.633 nan 8.230 nan 0.000 0.409 177 L N 5.590 126.895 121.223 0.136 0.000 2.354 177 L HA 0.931 5.307 4.340 0.060 0.000 0.264 177 L C -0.850 176.089 176.870 0.115 0.000 1.008 177 L CA -1.206 53.695 54.840 0.102 0.000 0.819 177 L CB 2.147 44.295 42.059 0.149 0.000 1.339 177 L HN 0.406 nan 8.230 nan 0.000 0.420 178 V N -1.636 118.325 119.914 0.078 0.000 2.686 178 V HA 0.889 5.045 4.120 0.060 0.000 0.306 178 V C -0.705 175.418 176.094 0.048 0.000 1.065 178 V CA -0.632 61.718 62.300 0.084 0.000 0.894 178 V CB 1.313 33.207 31.823 0.118 0.000 1.004 178 V HN 0.957 nan 8.190 nan 0.000 0.424 179 c N 2.659 121.293 118.600 0.057 0.000 3.170 179 c HA 0.618 5.224 4.570 0.060 0.000 0.319 179 c C 0.088 174.208 174.090 0.050 0.000 1.260 179 c CA -1.105 55.248 56.329 0.039 0.000 1.374 179 c CB 1.878 44.406 42.510 0.030 0.000 1.739 179 c HN 1.093 nan 8.230 nan 0.000 0.479 180 R N 1.891 122.415 120.500 0.039 0.000 2.669 180 R HA -0.036 4.341 4.340 0.060 0.000 0.283 180 R C 1.205 177.533 176.300 0.046 0.000 0.851 180 R CA 1.431 57.558 56.100 0.045 0.000 1.126 180 R CB 0.155 30.470 30.300 0.024 0.000 0.883 180 R HN 1.030 nan 8.270 nan 0.000 0.418 181 E N 2.399 122.635 120.200 0.061 0.000 3.821 181 E HA -0.292 4.094 4.350 0.060 0.000 0.359 181 E C 0.423 177.031 176.600 0.014 0.000 1.621 181 E CA 1.073 57.489 56.400 0.027 0.000 2.170 181 E CB -0.652 29.035 29.700 -0.022 0.000 1.823 181 E HN 0.703 nan 8.360 nan 0.000 0.390 182 G N 0.083 108.876 108.800 -0.012 0.000 2.452 182 G HA2 0.008 4.005 3.960 0.060 0.000 0.290 182 G HA3 0.008 4.005 3.960 0.060 0.000 0.290 182 G C 0.448 175.353 174.900 0.009 0.000 0.717 182 G CA 0.640 45.738 45.100 -0.004 0.000 1.967 182 G HN 0.452 nan 8.290 nan 0.000 0.471 183 S N 1.922 117.635 115.700 0.022 0.000 2.505 183 S HA 0.095 4.601 4.470 0.060 0.000 0.216 183 S C 1.885 176.503 174.600 0.031 0.000 1.018 183 S CA -0.380 57.835 58.200 0.025 0.000 0.911 183 S CB -0.054 63.165 63.200 0.032 0.000 0.818 183 S HN 0.499 nan 8.310 nan 0.000 0.497 184 L N 1.369 122.614 121.223 0.038 0.000 2.700 184 L HA 0.152 4.528 4.340 0.060 0.000 0.240 184 L C 2.019 178.908 176.870 0.032 0.000 1.162 184 L CA 0.659 55.526 54.840 0.044 0.000 0.874 184 L CB -0.408 41.682 42.059 0.051 0.000 1.001 184 L HN 0.467 nan 8.230 nan 0.000 0.447 185 A N -0.030 122.803 122.820 0.022 0.000 1.843 185 A HA -0.170 4.187 4.320 0.060 0.000 0.213 185 A C 2.165 179.756 177.584 0.011 0.000 1.202 185 A CA 1.289 53.334 52.037 0.014 0.000 0.607 185 A CB -0.179 18.826 19.000 0.008 0.000 0.847 185 A HN 0.268 nan 8.150 nan 0.000 0.445 186 K N -0.583 119.822 120.400 0.008 0.000 2.353 186 K HA 0.149 4.505 4.320 0.060 0.000 0.195 186 K C 1.533 178.132 176.600 -0.001 0.000 1.031 186 K CA 0.908 57.196 56.287 0.000 0.000 1.079 186 K CB 0.283 32.780 32.500 -0.005 0.000 0.857 186 K HN 0.450 nan 8.250 nan 0.000 0.535 187 E N 0.556 120.762 120.200 0.011 0.000 2.190 187 E HA -0.047 4.339 4.350 0.060 0.000 0.191 187 E C 1.420 178.034 176.600 0.024 0.000 0.978 187 E CA 0.880 57.289 56.400 0.015 0.000 0.839 187 E CB 0.012 29.731 29.700 0.033 0.000 0.787 187 E HN 0.024 nan 8.360 nan 0.000 0.473 188 K N 0.247 120.665 120.400 0.030 0.000 2.551 188 K HA -0.034 4.323 4.320 0.060 0.000 0.192 188 K C -0.149 176.466 176.600 0.025 0.000 1.027 188 K CA 1.100 57.409 56.287 0.036 0.000 1.059 188 K CB -0.082 32.442 32.500 0.040 0.000 0.831 188 K HN 0.112 nan 8.250 nan 0.000 0.508 189 T N -0.354 114.207 114.554 0.011 0.000 3.999 189 T HA 0.193 4.580 4.350 0.060 0.000 0.222 189 T C -0.349 174.342 174.700 -0.015 0.000 0.996 189 T CA -0.426 61.676 62.100 0.003 0.000 1.598 189 T CB 0.015 68.886 68.868 0.006 0.000 0.762 189 T HN 0.424 nan 8.240 nan 0.000 0.632 190 Q N -0.035 119.746 119.800 -0.031 0.000 6.070 190 Q HA -0.006 4.370 4.340 0.060 0.000 0.312 190 Q C -0.157 175.758 176.000 -0.142 0.000 0.804 190 Q CA 0.285 56.046 55.803 -0.070 0.000 0.725 190 Q CB -0.273 28.422 28.738 -0.072 0.000 0.651 190 Q HN 0.419 nan 8.270 nan 0.000 0.691 191 T N 3.295 117.747 114.554 -0.169 0.000 3.162 191 T HA 0.166 4.552 4.350 0.060 0.000 0.264 191 T C 0.735 175.325 174.700 -0.183 0.000 0.959 191 T CA -0.087 61.834 62.100 -0.298 0.000 1.118 191 T CB -0.407 68.347 68.868 -0.190 0.000 0.979 191 T HN 0.297 nan 8.240 nan 0.000 0.679 192 L N 5.358 126.516 121.223 -0.108 0.000 2.660 192 L HA 0.195 4.572 4.340 0.060 0.000 0.238 192 L C 0.342 177.141 176.870 -0.119 0.000 1.161 192 L CA 0.814 55.667 54.840 0.023 0.000 0.937 192 L CB -0.871 41.249 42.059 0.102 0.000 1.122 192 L HN 0.785 nan 8.230 nan 0.000 0.435 193 H N -0.167 118.617 119.070 -0.477 0.000 2.577 193 H HA 0.098 4.693 4.556 0.066 0.000 0.306 193 H C 0.362 175.333 175.328 -0.594 0.000 1.109 193 H CA -0.250 55.337 56.048 -0.768 0.000 1.063 193 H CB 0.425 29.926 29.762 -0.434 0.000 1.535 193 H HN 0.148 nan 8.280 nan 0.000 0.532 194 K N 1.985 122.155 120.400 -0.383 0.000 2.518 194 K HA 0.154 4.510 4.320 0.060 0.000 0.244 194 K C -1.139 175.562 176.600 0.168 0.000 1.232 194 K CA -0.185 56.068 56.287 -0.058 0.000 1.189 194 K CB -0.338 32.216 32.500 0.090 0.000 1.737 194 K HN 0.245 nan 8.250 nan 0.000 0.333 195 F N 2.239 122.149 119.950 -0.065 0.000 2.450 195 F HA 0.431 4.990 4.527 0.053 0.000 0.332 195 F C 0.122 175.920 175.800 -0.004 0.000 1.093 195 F CA -1.634 56.251 58.000 -0.191 0.000 1.003 195 F CB 1.326 40.109 39.000 -0.362 0.000 1.151 195 F HN 0.068 nan 8.300 nan 0.000 0.474 196 I N 3.919 124.699 120.570 0.350 0.000 2.521 196 I HA 0.204 4.410 4.170 0.060 0.000 0.277 196 I C -0.581 175.588 176.117 0.085 0.000 1.054 196 I CA -0.234 61.195 61.300 0.214 0.000 1.117 196 I CB 0.916 39.072 38.000 0.259 0.000 1.217 196 I HN 0.310 nan 8.210 nan 0.000 0.469 197 L N 5.510 126.692 121.223 -0.068 0.000 2.482 197 L HA 0.283 4.659 4.340 0.060 0.000 0.273 197 L C 0.109 176.997 176.870 0.030 0.000 1.228 197 L CA 0.398 55.190 54.840 -0.081 0.000 0.827 197 L CB 0.242 42.263 42.059 -0.063 0.000 1.099 197 L HN 0.536 nan 8.230 nan 0.000 0.494 198 L N 2.129 123.333 121.223 -0.032 0.000 2.492 198 L HA 0.384 4.760 4.340 0.060 0.000 0.259 198 L C -1.207 175.654 176.870 -0.015 0.000 1.229 198 L CA -0.463 54.383 54.840 0.010 0.000 0.903 198 L CB 0.108 42.131 42.059 -0.060 0.000 1.114 198 L HN 0.272 nan 8.230 nan 0.000 0.494 199 F N 2.679 122.574 119.950 -0.092 0.000 2.502 199 F HA 0.492 5.055 4.527 0.060 0.000 0.371 199 F C 0.925 176.609 175.800 -0.193 0.000 1.083 199 F CA -0.014 57.923 58.000 -0.105 0.000 1.174 199 F CB 0.615 39.590 39.000 -0.043 0.000 1.096 199 F HN 0.395 nan 8.300 nan 0.000 0.545 200 A N 2.472 125.187 122.820 -0.174 0.000 2.515 200 A HA 0.816 5.173 4.320 0.060 0.000 0.296 200 A C -1.112 176.224 177.584 -0.412 0.000 1.094 200 A CA -0.683 51.124 52.037 -0.383 0.000 0.718 200 A CB 1.734 20.265 19.000 -0.783 0.000 1.307 200 A HN 0.405 nan 8.150 nan 0.000 0.408 201 V N 2.018 121.705 119.914 -0.377 0.000 2.326 201 V HA 0.230 4.386 4.120 0.060 0.000 0.254 201 V C -1.111 174.884 176.094 -0.165 0.000 1.022 201 V CA -0.275 61.852 62.300 -0.288 0.000 1.074 201 V CB -0.761 30.942 31.823 -0.200 0.000 1.305 201 V HN 0.626 nan 8.190 nan 0.000 0.506 202 F N 1.929 121.848 119.950 -0.051 0.000 2.538 202 F HA 0.112 4.675 4.527 0.060 0.000 0.382 202 F C 1.261 177.049 175.800 -0.020 0.000 1.069 202 F CA -0.337 57.662 58.000 -0.002 0.000 1.138 202 F CB 0.114 39.167 39.000 0.089 0.000 1.068 202 F HN 0.367 nan 8.300 nan 0.000 0.556 203 D N 2.103 122.601 120.400 0.165 0.000 2.538 203 D HA -0.056 4.621 4.640 0.060 0.000 0.234 203 D C 0.487 176.817 176.300 0.049 0.000 1.191 203 D CA -0.105 53.934 54.000 0.064 0.000 0.828 203 D CB -0.468 40.348 40.800 0.026 0.000 0.981 203 D HN 0.360 nan 8.370 nan 0.000 0.490 204 E N 0.530 120.776 120.200 0.076 0.000 2.733 204 E HA 0.087 4.473 4.350 0.060 0.000 0.228 204 E C 0.403 176.884 176.600 -0.199 0.000 1.213 204 E CA 0.715 57.090 56.400 -0.043 0.000 0.940 204 E CB -1.049 28.635 29.700 -0.026 0.000 1.065 204 E HN 0.316 nan 8.360 nan 0.000 0.490 205 G N 3.395 112.135 108.800 -0.099 0.000 4.300 205 G HA2 0.109 4.105 3.960 0.060 0.000 0.230 205 G HA3 0.109 4.105 3.960 0.060 0.000 0.230 205 G C -0.490 174.402 174.900 -0.014 0.000 3.208 205 G CA -0.330 44.723 45.100 -0.079 0.000 0.792 205 G HN 0.292 nan 8.290 nan 0.000 0.307 206 K N -0.043 120.345 120.400 -0.020 0.000 2.173 206 K HA 0.349 4.705 4.320 0.060 0.000 0.323 206 K C 0.018 176.587 176.600 -0.052 0.000 1.727 206 K CA 0.457 56.733 56.287 -0.018 0.000 0.943 206 K CB -0.061 32.437 32.500 -0.003 0.000 1.403 206 K HN 0.409 nan 8.250 nan 0.000 0.432 207 S N 0.832 116.468 115.700 -0.107 0.000 2.026 207 S HA 0.052 4.558 4.470 0.060 0.000 0.121 207 S C -1.736 172.506 174.600 -0.596 0.000 0.593 207 S CA -0.274 57.745 58.200 -0.302 0.000 1.663 207 S CB -0.060 62.972 63.200 -0.280 0.000 0.929 207 S HN 0.421 nan 8.310 nan 0.000 0.407 208 W N 3.645 124.875 121.300 -0.117 0.000 2.957 208 W HA 0.600 5.296 4.660 0.060 0.000 0.336 208 W C 0.040 176.404 176.519 -0.259 0.000 1.087 208 W CA -0.011 57.216 57.345 -0.196 0.000 1.235 208 W CB 0.411 29.697 29.460 -0.290 0.000 1.399 208 W HN 0.560 nan 8.180 nan 0.000 0.480 209 H N 0.035 119.208 119.070 0.172 0.000 2.963 209 H HA -0.194 4.399 4.556 0.061 0.000 0.307 209 H C -0.820 174.529 175.328 0.036 0.000 0.993 209 H CA 0.481 56.576 56.048 0.078 0.000 1.211 209 H CB -0.892 28.912 29.762 0.069 0.000 1.045 209 H HN 0.279 nan 8.280 nan 0.000 0.695 210 S N 1.528 117.385 115.700 0.263 0.000 2.677 210 S HA 0.661 5.167 4.470 0.060 0.000 0.304 210 S C 0.135 174.758 174.600 0.037 0.000 1.108 210 S CA -0.146 58.149 58.200 0.159 0.000 0.944 210 S CB 2.323 65.580 63.200 0.095 0.000 1.127 210 S HN 0.935 nan 8.310 nan 0.000 0.511 211 E N -0.611 119.622 120.200 0.055 0.000 4.085 211 E HA 0.339 4.725 4.350 0.060 0.000 0.164 211 E C -1.507 175.148 176.600 0.091 0.000 1.359 211 E CA -0.705 55.712 56.400 0.029 0.000 0.928 211 E CB -0.083 29.602 29.700 -0.024 0.000 2.577 211 E HN 0.429 nan 8.360 nan 0.000 0.819 212 T N 0.692 115.340 114.554 0.157 0.000 3.214 212 T HA -0.022 4.364 4.350 0.060 0.000 0.436 212 T C -0.604 174.175 174.700 0.133 0.000 0.771 212 T CA 0.854 63.072 62.100 0.197 0.000 2.303 212 T CB -1.193 67.770 68.868 0.158 0.000 1.708 212 T HN 0.474 nan 8.240 nan 0.000 0.700 213 K N 0.464 120.953 120.400 0.148 0.000 2.817 213 K HA 0.108 4.464 4.320 0.060 0.000 0.183 213 K C 0.732 177.391 176.600 0.098 0.000 1.145 213 K CA -0.856 55.488 56.287 0.095 0.000 1.114 213 K CB 0.483 33.024 32.500 0.069 0.000 0.767 213 K HN 0.452 nan 8.250 nan 0.000 0.453 223 A N -0.416 122.402 122.820 -0.003 0.000 1.704 223 A HA 0.565 4.921 4.320 0.060 0.000 0.211 223 A C 1.708 179.289 177.584 -0.005 0.000 1.792 223 A CA 1.451 53.486 52.037 -0.004 0.000 1.264 223 A CB -0.623 18.374 19.000 -0.005 0.000 1.235 223 A HN 1.304 nan 8.150 nan 0.000 0.440 224 S N -0.252 115.450 115.700 0.002 0.000 2.233 224 S HA 0.198 4.704 4.470 0.060 0.000 0.334 224 S C 1.471 176.069 174.600 -0.004 0.000 1.401 224 S CA 2.443 60.651 58.200 0.012 0.000 2.486 224 S CB -0.083 63.158 63.200 0.069 0.000 0.525 224 S HN 1.566 nan 8.310 nan 0.000 0.348 225 A N -0.911 121.916 122.820 0.013 0.000 1.792 225 A HA 0.444 4.800 4.320 0.060 0.000 0.189 225 A C 0.490 178.088 177.584 0.023 0.000 1.926 225 A CA -0.296 51.731 52.037 -0.017 0.000 1.493 225 A CB -0.114 18.828 19.000 -0.096 0.000 1.554 225 A HN 0.494 nan 8.150 nan 0.000 0.340 226 R N 0.664 121.160 120.500 -0.006 0.000 2.539 226 R HA 0.691 5.067 4.340 0.060 0.000 0.275 226 R C 0.582 176.809 176.300 -0.122 0.000 1.077 226 R CA 0.898 56.965 56.100 -0.054 0.000 1.097 226 R CB 0.907 31.006 30.300 -0.335 0.000 1.018 226 R HN 0.565 nan 8.270 nan 0.000 0.483 227 A N 1.635 124.419 122.820 -0.061 0.000 3.754 227 A HA 0.638 4.994 4.320 0.060 0.000 0.177 227 A C -0.872 176.419 177.584 -0.489 0.000 1.197 227 A CA -0.445 51.466 52.037 -0.210 0.000 1.373 227 A CB 0.492 19.714 19.000 0.370 0.000 1.583 227 A HN 0.546 nan 8.150 nan 0.000 0.668 228 W N -1.159 120.241 121.300 0.166 0.000 2.958 228 W HA 0.513 5.208 4.660 0.060 0.000 0.339 228 W C -1.980 174.559 176.519 0.034 0.000 1.174 228 W CA -1.485 55.895 57.345 0.058 0.000 1.064 228 W CB -0.573 28.938 29.460 0.084 0.000 1.471 228 W HN 0.394 nan 8.180 nan 0.000 0.599 229 P HA -0.268 nan 4.420 nan 0.000 0.298 229 P C 0.085 177.449 177.300 0.106 0.000 1.958 229 P CA 0.896 64.090 63.100 0.157 0.000 1.748 229 P CB 0.112 31.906 31.700 0.157 0.000 0.280 230 K N -0.969 119.465 120.400 0.056 0.000 2.534 230 K HA -0.050 4.306 4.320 0.060 0.000 0.270 230 K C 0.545 177.123 176.600 -0.036 0.000 0.977 230 K CA 0.777 57.051 56.287 -0.021 0.000 0.952 230 K CB -0.105 32.353 32.500 -0.070 0.000 0.881 230 K HN 0.301 nan 8.250 nan 0.000 0.519 231 M N -0.280 119.196 119.600 -0.208 0.000 3.331 231 M HA 0.318 4.834 4.480 0.060 0.000 0.281 231 M C -1.206 174.746 176.300 -0.580 0.000 1.338 231 M CA -0.533 54.646 55.300 -0.200 0.000 0.827 231 M CB 2.223 34.826 32.600 0.005 0.000 1.674 231 M HN 0.592 nan 8.290 nan 0.000 0.477 232 H N 0.022 119.055 119.070 -0.062 0.000 3.163 232 H HA 0.439 5.031 4.556 0.060 0.000 0.322 232 H C -1.004 174.270 175.328 -0.090 0.000 1.047 232 H CA -0.301 55.661 56.048 -0.143 0.000 1.418 232 H CB 1.765 31.483 29.762 -0.072 0.000 2.016 232 H HN 0.812 nan 8.280 nan 0.000 0.454 233 T N -0.252 114.280 114.554 -0.038 0.000 2.618 233 T HA 0.769 5.156 4.350 0.060 0.000 0.293 233 T C -1.346 173.304 174.700 -0.083 0.000 1.093 233 T CA -0.630 61.475 62.100 0.009 0.000 1.061 233 T CB 1.795 70.733 68.868 0.117 0.000 1.498 233 T HN 0.186 nan 8.240 nan 0.000 0.494 234 V N 2.558 122.445 119.914 -0.044 0.000 2.789 234 V HA 0.490 4.646 4.120 0.060 0.000 0.300 234 V C 0.492 176.588 176.094 0.004 0.000 1.184 234 V CA -0.389 61.796 62.300 -0.192 0.000 0.930 234 V CB 1.385 33.009 31.823 -0.330 0.000 1.041 234 V HN 1.182 nan 8.190 nan 0.000 0.430 235 N N 2.924 121.603 118.700 -0.036 0.000 2.758 235 N HA -0.246 4.530 4.740 0.060 0.000 0.245 235 N C 0.957 176.537 175.510 0.116 0.000 1.059 235 N CA 2.424 55.508 53.050 0.058 0.000 0.900 235 N CB -0.493 38.080 38.487 0.143 0.000 1.145 235 N HN 2.160 nan 8.380 nan 0.000 0.590 236 G N -2.072 106.818 108.800 0.150 0.000 2.135 236 G HA2 -0.241 3.755 3.960 0.060 0.000 0.183 236 G HA3 -0.241 3.755 3.960 0.060 0.000 0.183 236 G C -0.280 174.819 174.900 0.332 0.000 1.004 236 G CA 0.381 45.656 45.100 0.292 0.000 0.677 236 G HN 0.490 nan 8.290 nan 0.000 0.512 237 Y N -1.600 118.930 120.300 0.384 0.000 2.773 237 Y HA 0.805 5.394 4.550 0.066 0.000 0.323 237 Y C 0.874 176.875 175.900 0.169 0.000 1.183 237 Y CA -0.438 57.845 58.100 0.305 0.000 1.144 237 Y CB 1.771 40.317 38.460 0.143 0.000 1.340 237 Y HN 0.558 nan 8.280 nan 0.000 0.531 238 V N -2.819 117.266 119.914 0.284 0.000 3.189 238 V HA 0.423 4.580 4.120 0.060 0.000 0.312 238 V C -0.725 175.413 176.094 0.073 0.000 1.452 238 V CA -1.662 60.710 62.300 0.120 0.000 1.006 238 V CB 0.300 32.124 31.823 0.003 0.000 1.083 238 V HN 0.644 nan 8.190 nan 0.000 0.481 239 N N 2.060 120.786 118.700 0.043 0.000 3.046 239 N HA -0.199 4.577 4.740 0.060 0.000 0.301 239 N C 0.890 176.375 175.510 -0.041 0.000 1.069 239 N CA 1.226 54.284 53.050 0.014 0.000 0.855 239 N CB -0.653 37.829 38.487 -0.008 0.000 0.940 239 N HN 0.779 nan 8.380 nan 0.000 0.623 240 R N -2.950 117.532 120.500 -0.030 0.000 4.002 240 R HA -0.258 4.118 4.340 0.060 0.000 0.443 240 R C 1.108 177.224 176.300 -0.306 0.000 0.770 240 R CA 1.554 57.524 56.100 -0.217 0.000 1.648 240 R CB -2.771 27.274 30.300 -0.425 0.000 2.287 240 R HN 0.709 nan 8.270 nan 0.000 0.454 241 S N 1.520 117.117 115.700 -0.172 0.000 2.688 241 S HA 0.237 4.743 4.470 0.060 0.000 0.248 241 S C 0.831 175.288 174.600 -0.238 0.000 1.361 241 S CA 0.348 58.439 58.200 -0.182 0.000 0.979 241 S CB 0.428 63.591 63.200 -0.061 0.000 0.947 241 S HN 1.141 nan 8.310 nan 0.000 0.545 242 L N -0.709 120.235 121.223 -0.465 0.000 2.216 242 L HA 0.005 4.382 4.340 0.060 0.000 0.621 242 L C -2.678 173.885 176.870 -0.512 0.000 1.001 242 L CA 0.100 54.406 54.840 -0.889 0.000 1.319 242 L CB -1.750 40.040 42.059 -0.449 0.000 2.034 242 L HN 0.733 nan 8.230 nan 0.000 0.989 243 P HA 0.657 nan 4.420 nan 0.000 0.289 243 P C 0.766 177.990 177.300 -0.126 0.000 1.299 243 P CA 0.940 63.903 63.100 -0.228 0.000 0.766 243 P CB 0.787 32.381 31.700 -0.177 0.000 1.226 244 G N -1.110 107.661 108.800 -0.048 0.000 2.750 244 G HA2 -0.152 3.844 3.960 0.060 0.000 0.228 244 G HA3 -0.152 3.844 3.960 0.060 0.000 0.228 244 G C -0.735 174.089 174.900 -0.127 0.000 1.367 244 G CA -0.205 44.861 45.100 -0.056 0.000 0.871 244 G HN 0.761 nan 8.290 nan 0.000 0.560 245 L N -1.170 119.866 121.223 -0.312 0.000 2.492 245 L HA -0.083 4.293 4.340 0.060 0.000 0.668 245 L C -0.008 176.907 176.870 0.076 0.000 1.022 245 L CA 0.550 55.320 54.840 -0.116 0.000 1.371 245 L CB -1.243 40.806 42.059 -0.018 0.000 2.041 245 L HN 1.607 nan 8.230 nan 0.000 0.953 246 I N 0.233 120.924 120.570 0.202 0.000 2.610 246 I HA 0.834 5.041 4.170 0.060 0.000 0.289 246 I C 0.255 176.388 176.117 0.028 0.000 1.163 246 I CA -0.111 61.262 61.300 0.122 0.000 1.044 246 I CB 1.310 39.357 38.000 0.078 0.000 1.251 246 I HN 0.302 nan 8.210 nan 0.000 0.424 247 G N 3.548 112.309 108.800 -0.065 0.000 2.644 247 G HA2 0.643 4.639 3.960 0.060 0.000 0.307 247 G HA3 0.643 4.639 3.960 0.060 0.000 0.307 247 G C -0.741 174.029 174.900 -0.217 0.000 1.250 247 G CA -0.531 44.412 45.100 -0.262 0.000 0.996 247 G HN 0.829 nan 8.290 nan 0.000 0.489 248 c N -1.321 117.126 118.600 -0.255 0.000 2.551 248 c HA 0.514 5.120 4.570 0.060 0.000 0.377 248 c C 1.524 175.575 174.090 -0.065 0.000 1.622 248 c CA -0.328 55.946 56.329 -0.092 0.000 1.980 248 c CB 1.163 43.670 42.510 -0.005 0.000 1.946 248 c HN 0.874 nan 8.230 nan 0.000 0.525 249 H N -0.151 118.896 119.070 -0.040 0.000 2.342 249 H HA 0.121 4.689 4.556 0.021 0.000 0.334 249 H C 1.988 177.290 175.328 -0.042 0.000 1.207 249 H CA 1.148 57.180 56.048 -0.027 0.000 1.810 249 H CB -0.310 29.449 29.762 -0.004 0.000 1.530 249 H HN 0.392 nan 8.280 nan 0.000 0.618 250 R N 1.271 121.913 120.500 0.237 0.000 2.185 250 R HA -0.070 4.307 4.340 0.060 0.000 0.247 250 R C 0.429 176.743 176.300 0.022 0.000 1.159 250 R CA 1.114 57.278 56.100 0.105 0.000 0.988 250 R CB -0.168 30.159 30.300 0.045 0.000 0.871 250 R HN 0.259 nan 8.270 nan 0.000 0.458 251 K N -0.547 119.857 120.400 0.006 0.000 2.109 251 K HA 0.248 4.604 4.320 0.060 0.000 0.243 251 K C 0.253 176.784 176.600 -0.115 0.000 1.006 251 K CA -0.146 56.117 56.287 -0.040 0.000 0.917 251 K CB 1.539 34.041 32.500 0.003 0.000 1.081 251 K HN 0.118 nan 8.250 nan 0.000 0.468 252 S N -0.790 114.799 115.700 -0.186 0.000 2.713 252 S HA 0.668 5.174 4.470 0.060 0.000 0.296 252 S C -0.074 174.287 174.600 -0.398 0.000 1.114 252 S CA -0.719 57.282 58.200 -0.330 0.000 0.997 252 S CB 0.952 63.917 63.200 -0.392 0.000 1.249 252 S HN 0.457 nan 8.310 nan 0.000 0.534 253 V N -2.944 116.595 119.914 -0.625 0.000 3.181 253 V HA 0.758 4.915 4.120 0.060 0.000 0.308 253 V C -2.201 173.415 176.094 -0.796 0.000 1.214 253 V CA -1.104 60.810 62.300 -0.643 0.000 1.053 253 V CB 1.178 32.547 31.823 -0.756 0.000 1.069 253 V HN 0.876 nan 8.190 nan 0.000 0.441 254 Y N 0.112 120.322 120.300 -0.150 0.000 2.338 254 Y HA 0.574 5.163 4.550 0.066 0.000 0.333 254 Y C -0.477 175.674 175.900 0.418 0.000 0.968 254 Y CA -1.003 57.111 58.100 0.023 0.000 1.123 254 Y CB 1.798 40.274 38.460 0.025 0.000 1.165 254 Y HN 0.749 nan 8.280 nan 0.000 0.452 255 W N 3.790 125.234 121.300 0.241 0.000 2.390 255 W HA 0.400 5.093 4.660 0.054 0.000 0.312 255 W C -0.233 176.467 176.519 0.302 0.000 1.123 255 W CA -0.508 56.955 57.345 0.196 0.000 1.202 255 W CB 0.960 30.474 29.460 0.090 0.000 1.251 255 W HN 0.471 nan 8.180 nan 0.000 0.511 256 H N 2.515 121.735 119.070 0.251 0.000 2.638 256 H HA 0.327 4.920 4.556 0.062 0.000 0.317 256 H C -0.252 175.087 175.328 0.018 0.000 1.006 256 H CA -0.719 55.384 56.048 0.092 0.000 1.222 256 H CB 1.494 31.299 29.762 0.072 0.000 1.419 256 H HN 0.078 nan 8.280 nan 0.000 0.489 257 V N 4.851 124.801 119.914 0.059 0.000 3.093 257 V HA 0.467 4.623 4.120 0.060 0.000 0.320 257 V C 0.232 176.273 176.094 -0.088 0.000 1.093 257 V CA -0.772 61.539 62.300 0.018 0.000 1.016 257 V CB 2.382 34.181 31.823 -0.039 0.000 1.096 257 V HN 0.643 nan 8.190 nan 0.000 0.452 258 I N 1.131 121.672 120.570 -0.048 0.000 2.608 258 I HA 0.375 4.581 4.170 0.060 0.000 0.280 258 I C 0.547 176.682 176.117 0.031 0.000 1.186 258 I CA -0.293 60.942 61.300 -0.109 0.000 1.081 258 I CB 1.516 39.367 38.000 -0.248 0.000 1.272 258 I HN 0.789 nan 8.210 nan 0.000 0.460 259 G N 6.231 115.095 108.800 0.105 0.000 2.699 259 G HA2 0.501 4.497 3.960 0.060 0.000 0.246 259 G HA3 0.501 4.497 3.960 0.060 0.000 0.246 259 G C -0.404 174.531 174.900 0.059 0.000 1.219 259 G CA 0.051 45.196 45.100 0.075 0.000 0.866 259 G HN 0.515 nan 8.290 nan 0.000 0.572 260 M N 0.299 119.908 119.600 0.016 0.000 2.410 260 M HA 0.332 4.848 4.480 0.060 0.000 0.255 260 M C -0.223 176.042 176.300 -0.058 0.000 0.936 260 M CA 0.023 55.309 55.300 -0.023 0.000 0.828 260 M CB 0.810 33.371 32.600 -0.064 0.000 2.029 260 M HN 1.298 nan 8.290 nan 0.000 0.537 261 G N 1.591 110.369 108.800 -0.036 0.000 3.894 261 G HA2 0.131 4.127 3.960 0.060 0.000 0.179 261 G HA3 0.131 4.127 3.960 0.060 0.000 0.179 261 G C 0.307 175.195 174.900 -0.019 0.000 1.083 261 G CA 0.957 46.032 45.100 -0.041 0.000 0.841 261 G HN 1.363 nan 8.290 nan 0.000 0.598 262 T N 0.464 115.011 114.554 -0.012 0.000 3.639 262 T HA -0.141 4.245 4.350 0.060 0.000 0.386 262 T C -0.043 174.653 174.700 -0.008 0.000 0.764 262 T CA 2.509 64.602 62.100 -0.011 0.000 1.954 262 T CB -1.615 67.248 68.868 -0.009 0.000 1.755 262 T HN 1.837 nan 8.240 nan 0.000 0.715 263 T N 0.601 115.152 114.554 -0.005 0.000 3.253 263 T HA 0.377 4.764 4.350 0.060 0.000 0.398 263 T C -2.605 172.100 174.700 0.009 0.000 1.770 263 T CA -0.200 61.901 62.100 0.001 0.000 1.100 263 T CB 0.602 69.472 68.868 0.004 0.000 1.663 263 T HN -0.081 nan 8.240 nan 0.000 0.482 264 P HA -0.090 nan 4.420 nan 0.000 0.222 264 P C 0.181 177.497 177.300 0.027 0.000 1.139 264 P CA 0.916 64.023 63.100 0.011 0.000 0.790 264 P CB 0.011 31.715 31.700 0.007 0.000 0.757 265 E N -0.042 120.183 120.200 0.041 0.000 2.606 265 E HA 0.015 4.401 4.350 0.060 0.000 0.248 265 E C -0.068 176.595 176.600 0.105 0.000 1.005 265 E CA -0.032 56.416 56.400 0.080 0.000 0.946 265 E CB 0.048 29.794 29.700 0.078 0.000 0.928 265 E HN -0.126 nan 8.360 nan 0.000 0.494 266 V N 4.185 124.176 119.914 0.128 0.000 3.561 266 V HA 0.433 4.589 4.120 0.060 0.000 0.290 266 V C -0.434 175.846 176.094 0.311 0.000 1.052 266 V CA -0.498 61.883 62.300 0.136 0.000 0.973 266 V CB 1.208 33.028 31.823 -0.005 0.000 1.243 266 V HN 0.847 nan 8.190 nan 0.000 0.432 267 H N -0.913 118.226 119.070 0.115 0.000 3.174 267 H HA 0.390 4.982 4.556 0.059 0.000 0.307 267 H C -0.639 174.720 175.328 0.052 0.000 1.116 267 H CA 0.107 56.251 56.048 0.159 0.000 1.489 267 H CB 1.292 31.160 29.762 0.177 0.000 2.104 267 H HN 0.660 nan 8.280 nan 0.000 0.414 268 S N 3.501 119.108 115.700 -0.156 0.000 2.745 268 S HA 0.774 5.281 4.470 0.060 0.000 0.292 268 S C -0.939 173.520 174.600 -0.235 0.000 1.133 268 S CA -0.514 57.592 58.200 -0.156 0.000 0.998 268 S CB 0.774 63.840 63.200 -0.223 0.000 1.087 268 S HN 0.577 nan 8.310 nan 0.000 0.551 269 I N 2.130 122.534 120.570 -0.276 0.000 2.750 269 I HA 0.281 4.487 4.170 0.060 0.000 0.284 269 I C -1.957 174.202 176.117 0.070 0.000 1.498 269 I CA -0.366 60.851 61.300 -0.138 0.000 1.078 269 I CB 0.492 38.586 38.000 0.158 0.000 1.423 269 I HN 0.611 nan 8.210 nan 0.000 0.423 270 F N 7.263 127.403 119.950 0.318 0.000 2.484 270 F HA 0.675 5.238 4.527 0.059 0.000 0.260 270 F C 0.079 176.201 175.800 0.536 0.000 0.995 270 F CA -0.712 57.549 58.000 0.435 0.000 1.075 270 F CB 0.277 39.544 39.000 0.445 0.000 2.044 270 F HN 0.328 nan 8.300 nan 0.000 0.607 271 L N 1.204 122.829 121.223 0.669 0.000 2.752 271 L HA 0.195 4.571 4.340 0.060 0.000 0.257 271 L C -0.583 176.477 176.870 0.316 0.000 0.968 271 L CA -0.209 54.906 54.840 0.459 0.000 0.953 271 L CB 1.024 43.216 42.059 0.221 0.000 1.286 271 L HN 0.714 nan 8.230 nan 0.000 0.443 272 E N 3.072 123.436 120.200 0.274 0.000 2.214 272 E HA 0.359 4.745 4.350 0.060 0.000 0.291 272 E C 0.966 177.709 176.600 0.237 0.000 1.137 272 E CA 0.996 57.463 56.400 0.111 0.000 1.175 272 E CB -0.136 29.512 29.700 -0.087 0.000 1.071 272 E HN 0.917 nan 8.360 nan 0.000 0.467 273 G N 1.972 110.889 108.800 0.196 0.000 4.080 273 G HA2 -0.053 3.943 3.960 0.060 0.000 0.219 273 G HA3 -0.053 3.943 3.960 0.060 0.000 0.219 273 G C -0.314 174.273 174.900 -0.522 0.000 0.843 273 G CA -0.459 44.782 45.100 0.234 0.000 0.856 273 G HN 0.511 nan 8.290 nan 0.000 0.616 274 H N -0.723 118.278 119.070 -0.115 0.000 2.950 274 H HA 0.665 5.252 4.556 0.051 0.000 0.272 274 H C -0.689 174.471 175.328 -0.281 0.000 1.495 274 H CA 0.029 55.925 56.048 -0.254 0.000 1.183 274 H CB 1.237 30.733 29.762 -0.444 0.000 1.867 274 H HN 0.279 nan 8.280 nan 0.000 0.597 275 T N -0.541 113.925 114.554 -0.146 0.000 2.841 275 T HA 0.652 5.038 4.350 0.060 0.000 0.283 275 T C -1.094 173.491 174.700 -0.192 0.000 1.000 275 T CA -0.700 61.325 62.100 -0.124 0.000 0.977 275 T CB 0.842 69.692 68.868 -0.031 0.000 0.979 275 T HN 0.154 nan 8.240 nan 0.000 0.446 276 F N 1.441 121.452 119.950 0.102 0.000 2.432 276 F HA 0.626 5.190 4.527 0.062 0.000 0.329 276 F C 0.096 175.933 175.800 0.062 0.000 1.076 276 F CA -1.790 56.254 58.000 0.073 0.000 1.018 276 F CB 1.580 40.654 39.000 0.124 0.000 1.201 276 F HN 0.446 nan 8.300 nan 0.000 0.489 277 L N 4.098 125.512 121.223 0.317 0.000 2.337 277 L HA 0.500 4.876 4.340 0.060 0.000 0.269 277 L C -0.671 176.300 176.870 0.169 0.000 1.018 277 L CA -0.751 54.207 54.840 0.197 0.000 0.876 277 L CB 0.945 43.087 42.059 0.138 0.000 1.236 277 L HN 0.426 nan 8.230 nan 0.000 0.436 278 V N 0.288 120.291 119.914 0.149 0.000 2.994 278 V HA 0.670 4.827 4.120 0.060 0.000 0.318 278 V C 1.106 177.276 176.094 0.127 0.000 1.085 278 V CA -0.723 61.635 62.300 0.096 0.000 0.998 278 V CB 1.771 33.614 31.823 0.033 0.000 1.063 278 V HN 0.825 nan 8.190 nan 0.000 0.447 279 R N 0.895 121.447 120.500 0.086 0.000 3.788 279 R HA -0.330 4.046 4.340 0.060 0.000 0.437 279 R C 0.630 177.067 176.300 0.229 0.000 0.259 279 R CA 2.560 58.742 56.100 0.137 0.000 1.341 279 R CB -1.547 28.789 30.300 0.061 0.000 0.893 279 R HN 1.059 nan 8.270 nan 0.000 0.578 280 N N 0.612 119.584 118.700 0.452 0.000 2.471 280 N HA 0.148 4.925 4.740 0.060 0.000 0.264 280 N C -1.968 173.616 175.510 0.123 0.000 1.493 280 N CA 0.045 53.217 53.050 0.204 0.000 0.932 280 N CB 0.314 38.841 38.487 0.067 0.000 1.405 280 N HN 0.327 nan 8.380 nan 0.000 0.505 281 H N -0.527 118.580 119.070 0.061 0.000 2.529 281 H HA 0.480 5.072 4.556 0.060 0.000 0.348 281 H C -0.152 175.220 175.328 0.074 0.000 1.079 281 H CA -0.539 55.549 56.048 0.067 0.000 1.198 281 H CB 1.028 30.827 29.762 0.062 0.000 1.521 281 H HN -0.114 nan 8.280 nan 0.000 0.514 282 R N 1.870 122.468 120.500 0.163 0.000 2.489 282 R HA 0.048 4.424 4.340 0.060 0.000 0.287 282 R C 0.346 176.732 176.300 0.143 0.000 1.053 282 R CA 0.317 56.492 56.100 0.125 0.000 1.036 282 R CB 0.822 31.164 30.300 0.070 0.000 0.966 282 R HN 0.851 nan 8.270 nan 0.000 0.432 283 Q N 1.100 120.991 119.800 0.152 0.000 2.106 283 Q HA 0.142 4.518 4.340 0.060 0.000 0.230 283 Q C -0.609 175.501 176.000 0.182 0.000 0.720 283 Q CA 0.467 56.353 55.803 0.139 0.000 0.899 283 Q CB 0.631 29.438 28.738 0.114 0.000 1.232 283 Q HN 0.798 nan 8.270 nan 0.000 0.461 284 A N 1.013 123.984 122.820 0.250 0.000 1.702 284 A HA -0.163 4.193 4.320 0.060 0.000 0.229 284 A C 0.494 178.356 177.584 0.464 0.000 1.240 284 A CA 1.305 53.523 52.037 0.301 0.000 0.725 284 A CB -1.443 17.630 19.000 0.123 0.000 1.188 284 A HN 0.481 nan 8.150 nan 0.000 0.251 285 S N 0.766 116.830 115.700 0.606 0.000 2.650 285 S HA 0.034 4.541 4.470 0.060 0.000 0.140 285 S C 0.502 175.248 174.600 0.243 0.000 0.731 285 S CA 0.477 59.012 58.200 0.559 0.000 1.689 285 S CB -1.250 62.217 63.200 0.445 0.000 1.068 285 S HN 1.892 nan 8.310 nan 0.000 0.553 286 L N 2.298 123.638 121.223 0.196 0.000 3.854 286 L HA -0.160 4.216 4.340 0.060 0.000 0.460 286 L C -0.307 176.491 176.870 -0.120 0.000 1.228 286 L CA 0.684 55.493 54.840 -0.052 0.000 0.760 286 L CB -1.414 40.529 42.059 -0.194 0.000 1.597 286 L HN 0.547 nan 8.230 nan 0.000 0.852 287 E N 1.354 121.455 120.200 -0.165 0.000 2.734 287 E HA 0.067 4.453 4.350 0.060 0.000 0.235 287 E C 0.311 176.768 176.600 -0.238 0.000 1.107 287 E CA 0.304 56.481 56.400 -0.371 0.000 0.951 287 E CB 0.483 29.628 29.700 -0.926 0.000 0.955 287 E HN 0.396 nan 8.360 nan 0.000 0.515 288 I N 1.701 122.287 120.570 0.027 0.000 2.474 288 I HA 0.263 4.469 4.170 0.060 0.000 0.294 288 I C -0.392 175.850 176.117 0.209 0.000 1.005 288 I CA -0.457 60.866 61.300 0.038 0.000 1.113 288 I CB 1.537 39.453 38.000 -0.140 0.000 1.289 288 I HN 0.245 nan 8.210 nan 0.000 0.436 289 S N 7.599 123.387 115.700 0.148 0.000 2.687 289 S HA 0.436 4.942 4.470 0.060 0.000 0.283 289 S C -1.742 172.905 174.600 0.078 0.000 1.170 289 S CA -1.132 57.151 58.200 0.139 0.000 1.008 289 S CB 1.353 64.621 63.200 0.112 0.000 1.026 289 S HN 0.618 nan 8.310 nan 0.000 0.541 290 P HA -0.068 nan 4.420 nan 0.000 0.229 290 P C -0.038 177.279 177.300 0.028 0.000 1.147 290 P CA 1.125 64.248 63.100 0.039 0.000 0.766 290 P CB -0.168 31.545 31.700 0.023 0.000 0.775 291 I N -1.500 119.090 120.570 0.033 0.000 2.414 291 I HA 0.158 4.364 4.170 0.060 0.000 0.234 291 I C -1.425 174.717 176.117 0.040 0.000 1.388 291 I CA -0.288 61.040 61.300 0.047 0.000 1.372 291 I CB 0.081 38.085 38.000 0.007 0.000 1.770 291 I HN -0.263 nan 8.210 nan 0.000 0.402 292 T N 3.675 118.309 114.554 0.134 0.000 2.865 292 T HA 0.641 5.028 4.350 0.060 0.000 0.294 292 T C -0.455 174.553 174.700 0.514 0.000 1.119 292 T CA -0.511 61.678 62.100 0.149 0.000 1.007 292 T CB 1.783 70.686 68.868 0.059 0.000 1.225 292 T HN 0.227 nan 8.240 nan 0.000 0.515 293 F N 1.431 121.359 119.950 -0.037 0.000 2.449 293 F HA 0.407 4.971 4.527 0.061 0.000 0.344 293 F C -0.925 174.824 175.800 -0.085 0.000 1.180 293 F CA -0.990 56.982 58.000 -0.047 0.000 1.209 293 F CB 0.724 39.736 39.000 0.020 0.000 1.440 293 F HN 0.075 nan 8.300 nan 0.000 0.526 294 L N 1.971 123.232 121.223 0.063 0.000 2.282 294 L HA 0.480 4.856 4.340 0.060 0.000 0.288 294 L C 0.364 177.215 176.870 -0.031 0.000 1.033 294 L CA -0.064 54.770 54.840 -0.010 0.000 0.807 294 L CB 1.680 43.710 42.059 -0.048 0.000 1.209 294 L HN 0.291 nan 8.230 nan 0.000 0.423 295 T N 1.280 115.818 114.554 -0.026 0.000 2.923 295 T HA 0.992 5.378 4.350 0.060 0.000 0.281 295 T C -0.185 174.563 174.700 0.080 0.000 0.995 295 T CA -0.281 61.836 62.100 0.028 0.000 0.985 295 T CB 2.104 70.958 68.868 -0.023 0.000 1.114 295 T HN 0.797 nan 8.240 nan 0.000 0.548 296 A N 0.300 123.227 122.820 0.178 0.000 2.351 296 A HA 0.659 5.015 4.320 0.060 0.000 0.296 296 A C -1.817 175.910 177.584 0.239 0.000 1.028 296 A CA -0.884 51.256 52.037 0.171 0.000 0.575 296 A CB 0.612 19.659 19.000 0.079 0.000 1.461 296 A HN 0.990 nan 8.150 nan 0.000 0.589 297 Q N -1.901 117.995 119.800 0.160 0.000 2.832 297 Q HA 0.816 5.192 4.340 0.060 0.000 0.331 297 Q C -1.505 174.418 176.000 -0.128 0.000 0.833 297 Q CA -0.678 55.110 55.803 -0.024 0.000 0.794 297 Q CB 1.748 30.530 28.738 0.073 0.000 1.387 297 Q HN 0.984 nan 8.270 nan 0.000 0.508 298 T N 1.400 115.737 114.554 -0.361 0.000 3.842 298 T HA 0.287 4.673 4.350 0.060 0.000 0.336 298 T C -1.265 173.189 174.700 -0.410 0.000 0.900 298 T CA -0.679 61.188 62.100 -0.389 0.000 1.022 298 T CB 0.492 69.013 68.868 -0.578 0.000 1.068 298 T HN 0.423 nan 8.240 nan 0.000 0.464 299 L N 3.097 124.160 121.223 -0.266 0.000 2.600 299 L HA 0.253 4.629 4.340 0.060 0.000 0.278 299 L C 0.555 177.276 176.870 -0.248 0.000 1.139 299 L CA 0.211 54.925 54.840 -0.210 0.000 0.933 299 L CB -0.400 41.592 42.059 -0.112 0.000 1.266 299 L HN 0.570 nan 8.230 nan 0.000 0.471 300 L N 4.906 125.942 121.223 -0.311 0.000 2.387 300 L HA 0.215 4.591 4.340 0.060 0.000 0.267 300 L C 0.195 176.952 176.870 -0.189 0.000 1.197 300 L CA -0.093 54.529 54.840 -0.363 0.000 1.070 300 L CB -0.162 41.625 42.059 -0.452 0.000 1.349 300 L HN 0.613 nan 8.230 nan 0.000 0.422 301 M N 1.327 120.900 119.600 -0.046 0.000 2.114 301 M HA 0.328 4.844 4.480 0.060 0.000 0.280 301 M C 0.396 176.679 176.300 -0.027 0.000 1.209 301 M CA -0.038 55.267 55.300 0.008 0.000 1.044 301 M CB 0.489 33.127 32.600 0.064 0.000 1.404 301 M HN 0.434 nan 8.290 nan 0.000 0.499 302 D N -0.755 119.641 120.400 -0.007 0.000 3.641 302 D HA -0.159 4.517 4.640 0.060 0.000 0.235 302 D C -0.889 175.287 176.300 -0.207 0.000 1.648 302 D CA 0.187 54.206 54.000 0.031 0.000 1.149 302 D CB -0.420 40.509 40.800 0.215 0.000 0.742 302 D HN 0.582 nan 8.370 nan 0.000 0.920 303 L N -0.922 120.348 121.223 0.077 0.000 2.992 303 L HA 0.549 4.926 4.340 0.060 0.000 0.252 303 L C 0.273 177.185 176.870 0.069 0.000 0.983 303 L CA 0.563 55.437 54.840 0.056 0.000 1.005 303 L CB 1.098 43.187 42.059 0.050 0.000 1.506 303 L HN 1.281 nan 8.230 nan 0.000 0.414 304 G N 1.877 110.727 108.800 0.083 0.000 2.395 304 G HA2 0.075 4.071 3.960 0.060 0.000 0.201 304 G HA3 0.075 4.071 3.960 0.060 0.000 0.201 304 G C -1.571 173.348 174.900 0.031 0.000 1.206 304 G CA 0.103 45.178 45.100 -0.043 0.000 1.210 304 G HN 1.121 nan 8.290 nan 0.000 0.557 305 Q N -0.674 119.012 119.800 -0.190 0.000 2.315 305 Q HA 0.752 5.129 4.340 0.060 0.000 0.273 305 Q C -1.744 174.138 176.000 -0.196 0.000 1.053 305 Q CA -0.963 54.861 55.803 0.036 0.000 0.817 305 Q CB 2.153 30.918 28.738 0.045 0.000 1.326 305 Q HN 0.680 nan 8.270 nan 0.000 0.423 306 F N 1.208 121.112 119.950 -0.076 0.000 2.520 306 F HA 0.385 4.941 4.527 0.047 0.000 0.322 306 F C -0.148 175.560 175.800 -0.153 0.000 1.103 306 F CA -1.496 56.443 58.000 -0.102 0.000 0.926 306 F CB 1.556 40.576 39.000 0.033 0.000 1.154 306 F HN 0.608 nan 8.300 nan 0.000 0.453 307 L N 4.737 125.897 121.223 -0.105 0.000 2.400 307 L HA 0.166 4.543 4.340 0.060 0.000 0.262 307 L C -0.026 176.957 176.870 0.188 0.000 1.309 307 L CA -0.175 54.581 54.840 -0.140 0.000 1.186 307 L CB -0.498 41.364 42.059 -0.328 0.000 1.375 307 L HN 0.570 nan 8.230 nan 0.000 0.433 308 L N 5.304 126.719 121.223 0.321 0.000 2.615 308 L HA 0.078 4.454 4.340 0.060 0.000 0.271 308 L C -0.485 176.722 176.870 0.563 0.000 1.183 308 L CA 0.286 55.407 54.840 0.468 0.000 0.933 308 L CB 0.021 42.329 42.059 0.415 0.000 1.199 308 L HN 0.493 nan 8.230 nan 0.000 0.487 309 F N 4.558 124.700 119.950 0.319 0.000 2.741 309 F HA 0.341 4.907 4.527 0.064 0.000 0.313 309 F C -0.997 174.981 175.800 0.297 0.000 1.153 309 F CA -2.395 55.771 58.000 0.277 0.000 0.931 309 F CB 0.355 39.480 39.000 0.209 0.000 1.335 309 F HN 0.310 nan 8.300 nan 0.000 0.460 310 C N 3.576 122.728 119.300 -0.247 0.000 2.442 310 C HA 0.409 4.906 4.460 0.060 0.000 0.362 310 C C -0.330 174.090 174.990 -0.950 0.000 1.242 310 C CA -0.134 58.645 59.018 -0.400 0.000 1.741 310 C CB -1.775 25.975 27.740 0.017 0.000 2.378 310 C HN 0.917 nan 8.230 nan 0.000 0.549 311 H N 6.905 125.318 119.070 -1.095 0.000 2.690 311 H HA 0.530 5.121 4.556 0.059 0.000 0.289 311 H C 0.151 175.158 175.328 -0.536 0.000 1.089 311 H CA 0.096 55.646 56.048 -0.831 0.000 1.299 311 H CB 0.328 29.743 29.762 -0.579 0.000 1.405 311 H HN 0.867 nan 8.280 nan 0.000 0.463 312 I N 1.826 122.282 120.570 -0.190 0.000 2.027 312 I HA 0.034 4.240 4.170 0.060 0.000 0.318 312 I C 0.786 176.777 176.117 -0.210 0.000 0.611 312 I CA 0.030 61.178 61.300 -0.254 0.000 2.989 312 I CB -0.205 37.392 38.000 -0.672 0.000 1.625 312 I HN 0.450 nan 8.210 nan 0.000 0.516 313 S N 0.710 116.210 115.700 -0.334 0.000 4.238 313 S HA 0.135 4.641 4.470 0.060 0.000 0.167 313 S C 0.652 175.204 174.600 -0.080 0.000 0.921 313 S CA 0.689 58.785 58.200 -0.173 0.000 1.128 313 S CB -0.036 63.067 63.200 -0.161 0.000 1.636 313 S HN 0.482 nan 8.310 nan 0.000 0.753 314 S N 0.612 116.308 115.700 -0.006 0.000 2.581 314 S HA 0.478 4.984 4.470 0.060 0.000 0.245 314 S C 0.038 174.766 174.600 0.213 0.000 1.115 314 S CA -0.604 57.656 58.200 0.100 0.000 1.093 314 S CB -0.727 62.527 63.200 0.090 0.000 0.853 314 S HN 0.685 nan 8.310 nan 0.000 0.479 315 H N 0.652 119.640 119.070 -0.136 0.000 2.705 315 H HA 0.108 4.700 4.556 0.060 0.000 0.269 315 H C 1.997 177.304 175.328 -0.035 0.000 0.998 315 H CA 0.149 56.038 56.048 -0.266 0.000 1.193 315 H CB 0.496 30.008 29.762 -0.416 0.000 1.485 315 H HN 0.471 nan 8.280 nan 0.000 0.521 316 Q N 1.014 120.920 119.800 0.178 0.000 1.937 316 Q HA -0.123 4.254 4.340 0.060 0.000 0.198 316 Q C 1.383 177.518 176.000 0.225 0.000 0.977 316 Q CA 1.394 57.326 55.803 0.214 0.000 0.836 316 Q CB -0.884 27.993 28.738 0.231 0.000 0.899 316 Q HN 0.465 nan 8.270 nan 0.000 0.437 317 H N 1.668 120.796 119.070 0.096 0.000 2.518 317 H HA -0.046 4.547 4.556 0.062 0.000 0.292 317 H C 0.405 175.790 175.328 0.095 0.000 1.068 317 H CA 1.433 57.532 56.048 0.085 0.000 1.275 317 H CB -0.164 29.638 29.762 0.067 0.000 1.375 317 H HN 0.441 nan 8.280 nan 0.000 0.563 318 D N -0.222 120.329 120.400 0.251 0.000 2.336 318 D HA 0.242 4.918 4.640 0.060 0.000 0.228 318 D C 1.386 177.812 176.300 0.209 0.000 1.120 318 D CA 0.797 54.938 54.000 0.236 0.000 0.839 318 D CB 0.066 41.087 40.800 0.369 0.000 0.932 318 D HN 0.510 nan 8.370 nan 0.000 0.509 319 G N 0.720 109.621 108.800 0.168 0.000 2.466 319 G HA2 -0.250 3.746 3.960 0.060 0.000 0.218 319 G HA3 -0.250 3.746 3.960 0.060 0.000 0.218 319 G C 0.459 175.476 174.900 0.194 0.000 1.237 319 G CA -0.085 45.102 45.100 0.145 0.000 0.954 319 G HN 0.055 nan 8.290 nan 0.000 0.580 320 M N -0.922 118.785 119.600 0.178 0.000 2.925 320 M HA -0.142 4.374 4.480 0.060 0.000 0.187 320 M C 0.433 176.860 176.300 0.211 0.000 0.634 320 M CA 2.436 57.854 55.300 0.197 0.000 0.714 320 M CB -1.864 30.957 32.600 0.369 0.000 2.568 320 M HN 0.791 nan 8.290 nan 0.000 0.281 321 E N 0.347 120.691 120.200 0.239 0.000 2.259 321 E HA 0.604 4.991 4.350 0.060 0.000 0.281 321 E C 0.119 176.864 176.600 0.242 0.000 1.027 321 E CA 0.235 56.827 56.400 0.320 0.000 0.838 321 E CB 1.119 31.018 29.700 0.331 0.000 1.066 321 E HN 0.378 nan 8.360 nan 0.000 0.401 322 A N 3.264 126.257 122.820 0.289 0.000 2.480 322 A HA 0.347 4.703 4.320 0.060 0.000 0.289 322 A C -1.520 176.282 177.584 0.363 0.000 1.044 322 A CA -0.794 51.380 52.037 0.228 0.000 0.761 322 A CB 0.488 19.544 19.000 0.093 0.000 1.289 322 A HN 0.423 nan 8.150 nan 0.000 0.401 323 Y N 0.537 120.878 120.300 0.069 0.000 2.457 323 Y HA 0.396 4.981 4.550 0.058 0.000 0.341 323 Y C 0.756 176.715 175.900 0.099 0.000 1.240 323 Y CA -0.308 57.848 58.100 0.093 0.000 1.437 323 Y CB 1.252 39.744 38.460 0.054 0.000 1.328 323 Y HN 0.698 nan 8.280 nan 0.000 0.588 324 V N 4.356 124.451 119.914 0.302 0.000 2.488 324 V HA 0.447 4.603 4.120 0.060 0.000 0.293 324 V C -0.829 175.420 176.094 0.258 0.000 1.027 324 V CA -0.905 61.544 62.300 0.248 0.000 0.862 324 V CB 0.844 32.835 31.823 0.279 0.000 1.008 324 V HN 0.790 nan 8.190 nan 0.000 0.428 325 K N 3.945 124.465 120.400 0.200 0.000 2.109 325 K HA 0.826 5.182 4.320 0.060 0.000 0.243 325 K C -0.949 175.739 176.600 0.148 0.000 1.006 325 K CA -0.549 55.850 56.287 0.188 0.000 0.917 325 K CB 2.199 34.779 32.500 0.134 0.000 1.081 325 K HN 0.569 nan 8.250 nan 0.000 0.468 326 V N 0.101 120.100 119.914 0.142 0.000 3.159 326 V HA 0.557 4.713 4.120 0.060 0.000 0.308 326 V C -1.988 174.148 176.094 0.069 0.000 1.190 326 V CA -0.311 62.033 62.300 0.074 0.000 1.037 326 V CB 2.343 34.206 31.823 0.067 0.000 1.060 326 V HN 0.989 nan 8.190 nan 0.000 0.437 327 D N 1.458 121.887 120.400 0.048 0.000 2.694 327 D HA 0.279 4.955 4.640 0.060 0.000 0.260 327 D C -1.168 175.183 176.300 0.086 0.000 1.250 327 D CA -0.108 53.933 54.000 0.069 0.000 0.763 327 D CB 2.169 43.003 40.800 0.057 0.000 1.311 327 D HN 0.685 nan 8.370 nan 0.000 0.420 328 S N 1.153 116.908 115.700 0.093 0.000 2.611 328 S HA 0.199 4.705 4.470 0.060 0.000 0.317 328 S C -0.032 174.605 174.600 0.062 0.000 1.208 328 S CA -0.306 57.946 58.200 0.086 0.000 1.217 328 S CB -1.284 61.952 63.200 0.061 0.000 1.085 328 S HN 0.428 nan 8.310 nan 0.000 0.529 329 c N 6.819 125.458 118.600 0.065 0.000 2.539 329 c HA 0.445 5.052 4.570 0.060 0.000 0.392 329 c C -1.027 173.088 174.090 0.041 0.000 1.269 329 c CA -1.199 55.161 56.329 0.052 0.000 2.250 329 c CB -0.061 42.483 42.510 0.057 0.000 2.584 329 c HN 0.708 nan 8.230 nan 0.000 0.589 330 P HA 0.266 nan 4.420 nan 0.000 0.273 330 P C -0.877 176.437 177.300 0.023 0.000 1.258 330 P CA 0.102 63.219 63.100 0.029 0.000 0.802 330 P CB 0.396 32.114 31.700 0.030 0.000 1.040 331 E N 0.119 120.328 120.200 0.015 0.000 2.274 331 E HA 0.215 4.601 4.350 0.060 0.000 0.269 331 E C -1.470 175.134 176.600 0.006 0.000 0.891 331 E CA -0.399 56.007 56.400 0.009 0.000 0.784 331 E CB 0.957 30.658 29.700 0.003 0.000 1.225 331 E HN 0.325 nan 8.360 nan 0.000 0.412 332 E N 5.939 126.142 120.200 0.004 0.000 2.683 332 E HA 0.350 4.736 4.350 0.060 0.000 0.224 332 E C -2.103 174.497 176.600 -0.001 0.000 1.046 332 E CA -1.623 54.779 56.400 0.002 0.000 0.811 332 E CB 0.626 30.328 29.700 0.003 0.000 1.296 332 E HN 0.401 nan 8.360 nan 0.000 0.421 333 P HA 0.280 nan 4.420 nan 0.000 0.290 333 P C -0.797 176.501 177.300 -0.002 0.000 1.283 333 P CA -0.734 62.364 63.100 -0.003 0.000 0.869 333 P CB 1.947 33.644 31.700 -0.004 0.000 1.100 361 D N 0.132 120.586 120.400 0.091 0.000 2.983 361 D HA 0.362 5.038 4.640 0.060 0.000 0.269 361 D C -1.293 174.999 176.300 -0.013 0.000 1.121 361 D CA 0.024 54.011 54.000 -0.022 0.000 0.724 361 D CB 0.771 41.473 40.800 -0.163 0.000 1.381 361 D HN 0.101 nan 8.370 nan 0.000 0.442 362 D N -0.669 119.718 120.400 -0.021 0.000 9.701 362 D HA 0.254 4.930 4.640 0.060 0.000 0.276 362 D C -1.724 174.572 176.300 -0.005 0.000 2.723 362 D CA 0.647 54.637 54.000 -0.016 0.000 2.595 362 D CB -0.127 40.663 40.800 -0.015 0.000 1.021 362 D HN 0.775 nan 8.370 nan 0.000 0.736 363 D N 1.849 122.243 120.400 -0.009 0.000 3.706 363 D HA 0.149 4.825 4.640 0.060 0.000 0.189 363 D C -1.812 174.483 176.300 -0.008 0.000 1.335 363 D CA -0.131 53.865 54.000 -0.006 0.000 1.472 363 D CB -0.622 40.178 40.800 -0.000 0.000 1.083 363 D HN 0.604 nan 8.370 nan 0.000 0.828 364 N N -0.718 117.975 118.700 -0.011 0.000 2.452 364 N HA 0.627 5.403 4.740 0.060 0.000 0.277 364 N C -1.554 173.948 175.510 -0.013 0.000 1.078 364 N CA -0.683 52.360 53.050 -0.011 0.000 0.947 364 N CB 2.101 40.582 38.487 -0.011 0.000 1.655 364 N HN -0.050 nan 8.380 nan 0.000 0.490 365 S N 1.233 116.926 115.700 -0.011 0.000 2.194 365 S HA 0.312 4.819 4.470 0.060 0.000 0.249 365 S C -2.758 171.838 174.600 -0.007 0.000 0.777 365 S CA -0.866 57.327 58.200 -0.011 0.000 0.947 365 S CB -0.372 62.816 63.200 -0.019 0.000 1.282 365 S HN 0.627 nan 8.310 nan 0.000 0.383 366 P HA 0.617 nan 4.420 nan 0.000 0.272 366 P C -1.038 176.274 177.300 0.019 0.000 1.248 366 P CA -0.162 62.943 63.100 0.009 0.000 0.799 366 P CB 0.426 32.142 31.700 0.027 0.000 0.997 367 S N -1.631 114.084 115.700 0.026 0.000 2.606 367 S HA 0.529 5.035 4.470 0.060 0.000 0.290 367 S C -0.988 173.648 174.600 0.061 0.000 1.103 367 S CA -0.721 57.509 58.200 0.050 0.000 0.870 367 S CB 0.444 63.659 63.200 0.025 0.000 1.077 367 S HN 0.306 nan 8.310 nan 0.000 0.448 368 F N 1.201 121.155 119.950 0.007 0.000 1.985 368 F HA 0.651 5.214 4.527 0.060 0.000 0.215 368 F C -1.017 174.785 175.800 0.002 0.000 1.274 368 F CA -0.638 57.364 58.000 0.004 0.000 1.258 368 F CB 0.262 39.263 39.000 0.002 0.000 1.952 368 F HN 0.642 nan 8.300 nan 0.000 0.131 369 I N 2.479 123.259 120.570 0.349 0.000 2.418 369 I HA 0.273 4.479 4.170 0.060 0.000 0.287 369 I C -0.865 175.296 176.117 0.073 0.000 1.008 369 I CA -0.406 60.992 61.300 0.163 0.000 1.104 369 I CB 1.376 39.444 38.000 0.113 0.000 1.264 369 I HN 0.417 nan 8.210 nan 0.000 0.438 370 Q N 5.734 125.566 119.800 0.053 0.000 2.289 370 Q HA 0.234 4.610 4.340 0.060 0.000 0.273 370 Q C 0.110 176.117 176.000 0.011 0.000 1.029 370 Q CA 0.008 55.827 55.803 0.027 0.000 0.896 370 Q CB 1.579 30.323 28.738 0.010 0.000 1.182 370 Q HN 0.410 nan 8.270 nan 0.000 0.385 371 I N 3.593 124.166 120.570 0.004 0.000 3.595 371 I HA 0.058 4.264 4.170 0.060 0.000 0.336 371 I C 1.246 177.362 176.117 -0.001 0.000 1.402 371 I CA 0.474 61.772 61.300 -0.003 0.000 1.223 371 I CB -1.543 36.452 38.000 -0.009 0.000 1.455 371 I HN 0.866 nan 8.210 nan 0.000 0.456 372 R N 1.169 121.670 120.500 0.001 0.000 1.254 372 R HA -0.323 4.054 4.340 0.060 0.000 0.021 372 R C 0.922 177.228 176.300 0.009 0.000 0.960 372 R CA 2.284 58.388 56.100 0.006 0.000 1.975 372 R CB -1.207 29.097 30.300 0.007 0.000 0.151 372 R HN 0.318 nan 8.270 nan 0.000 0.730 373 S N -0.837 114.867 115.700 0.006 0.000 2.769 373 S HA 0.226 4.733 4.470 0.060 0.000 0.258 373 S C -0.437 174.162 174.600 -0.002 0.000 1.080 373 S CA 0.323 58.528 58.200 0.007 0.000 0.943 373 S CB 1.499 64.705 63.200 0.009 0.000 0.893 373 S HN 1.410 nan 8.310 nan 0.000 0.490 374 V N 0.905 120.815 119.914 -0.006 0.000 3.865 374 V HA -0.103 4.054 4.120 0.060 0.000 0.463 374 V C 0.294 176.375 176.094 -0.021 0.000 0.682 374 V CA -0.297 61.996 62.300 -0.013 0.000 1.913 374 V CB -2.494 29.322 31.823 -0.011 0.000 2.326 374 V HN 0.541 nan 8.190 nan 0.000 0.496 375 A N 4.232 127.037 122.820 -0.025 0.000 3.534 375 A HA 0.554 4.910 4.320 0.060 0.000 0.160 375 A C 1.164 178.713 177.584 -0.058 0.000 1.460 375 A CA 0.992 53.007 52.037 -0.036 0.000 0.851 375 A CB -0.249 18.733 19.000 -0.030 0.000 1.068 375 A HN 2.225 nan 8.150 nan 0.000 0.487 376 K N -0.867 119.490 120.400 -0.072 0.000 5.261 376 K HA -0.106 4.250 4.320 0.060 0.000 0.544 376 K C -0.221 176.223 176.600 -0.259 0.000 1.225 376 K CA 0.592 56.803 56.287 -0.127 0.000 1.394 376 K CB -1.220 31.222 32.500 -0.096 0.000 1.786 376 K HN 0.651 nan 8.250 nan 0.000 0.389 377 K N 1.753 121.993 120.400 -0.267 0.000 3.045 377 K HA 0.086 4.442 4.320 0.060 0.000 0.355 377 K C 0.754 177.015 176.600 -0.565 0.000 1.033 377 K CA 0.383 56.502 56.287 -0.279 0.000 1.253 377 K CB -0.179 32.270 32.500 -0.085 0.000 1.198 377 K HN 0.740 nan 8.250 nan 0.000 0.487 378 H N -0.543 118.533 119.070 0.010 0.000 2.523 378 H HA -0.149 4.443 4.556 0.060 0.000 0.303 378 H C -2.531 172.788 175.328 -0.014 0.000 1.605 378 H CA -0.249 55.799 56.048 -0.000 0.000 1.344 378 H CB -2.153 27.598 29.762 -0.018 0.000 1.446 378 H HN 0.474 nan 8.280 nan 0.000 0.738 379 P HA 0.451 nan 4.420 nan 0.000 0.310 379 P C -0.853 176.456 177.300 0.014 0.000 1.309 379 P CA -0.520 62.609 63.100 0.050 0.000 0.769 379 P CB 1.858 33.548 31.700 -0.017 0.000 1.327 380 K N -1.862 118.422 120.400 -0.193 0.000 2.587 380 K HA 0.445 4.801 4.320 0.060 0.000 0.276 380 K C -1.102 175.198 176.600 -0.501 0.000 0.956 380 K CA -0.723 55.391 56.287 -0.289 0.000 0.857 380 K CB 1.026 33.338 32.500 -0.313 0.000 1.431 380 K HN 0.451 nan 8.250 nan 0.000 0.420 381 T N -0.684 113.647 114.554 -0.372 0.000 2.845 381 T HA 0.400 4.786 4.350 0.060 0.000 0.288 381 T C -0.458 174.059 174.700 -0.304 0.000 0.980 381 T CA -0.586 61.313 62.100 -0.336 0.000 1.071 381 T CB 0.111 68.877 68.868 -0.170 0.000 0.941 381 T HN 0.520 nan 8.240 nan 0.000 0.487 382 W N 1.693 123.012 121.300 0.032 0.000 2.303 382 W HA 0.562 5.258 4.660 0.060 0.000 0.334 382 W C -0.316 176.238 176.519 0.059 0.000 1.197 382 W CA -1.040 56.352 57.345 0.077 0.000 1.262 382 W CB 1.076 30.655 29.460 0.198 0.000 1.153 382 W HN 0.456 nan 8.180 nan 0.000 0.596 383 V N 1.694 121.803 119.914 0.325 0.000 2.769 383 V HA 0.337 4.493 4.120 0.060 0.000 0.312 383 V C -0.973 175.057 176.094 -0.108 0.000 1.058 383 V CA -0.963 61.353 62.300 0.026 0.000 0.952 383 V CB 1.778 33.519 31.823 -0.136 0.000 1.019 383 V HN 0.472 nan 8.190 nan 0.000 0.445 384 H N 2.228 121.041 119.070 -0.429 0.000 2.661 384 H HA 0.342 4.935 4.556 0.061 0.000 0.243 384 H C -1.398 173.720 175.328 -0.350 0.000 1.410 384 H CA -0.613 55.231 56.048 -0.340 0.000 1.509 384 H CB 0.066 29.665 29.762 -0.272 0.000 1.761 384 H HN 0.530 nan 8.280 nan 0.000 0.576 385 Y N 2.556 122.911 120.300 0.093 0.000 2.601 385 Y HA 0.147 4.733 4.550 0.061 0.000 0.350 385 Y C 0.594 176.582 175.900 0.146 0.000 1.230 385 Y CA -0.512 57.670 58.100 0.136 0.000 1.733 385 Y CB -0.780 37.774 38.460 0.157 0.000 1.497 385 Y HN 0.473 nan 8.280 nan 0.000 0.472 386 I N 0.243 120.926 120.570 0.189 0.000 2.785 386 I HA 1.023 5.229 4.170 0.060 0.000 0.302 386 I C -0.678 175.574 176.117 0.226 0.000 1.069 386 I CA -1.029 60.381 61.300 0.184 0.000 1.045 386 I CB 2.129 40.190 38.000 0.101 0.000 1.236 386 I HN 0.278 nan 8.210 nan 0.000 0.429 387 A N 3.699 126.639 122.820 0.200 0.000 2.535 387 A HA 1.011 5.367 4.320 0.060 0.000 0.296 387 A C -1.502 176.108 177.584 0.044 0.000 1.248 387 A CA -0.439 51.760 52.037 0.269 0.000 0.686 387 A CB 1.056 20.130 19.000 0.122 0.000 1.315 387 A HN 1.786 nan 8.150 nan 0.000 0.460 388 A N 0.606 123.458 122.820 0.052 0.000 2.411 388 A HA 0.658 5.014 4.320 0.060 0.000 0.285 388 A C -0.558 176.967 177.584 -0.098 0.000 1.129 388 A CA 0.078 51.995 52.037 -0.200 0.000 0.736 388 A CB 0.490 19.141 19.000 -0.583 0.000 1.186 388 A HN 1.003 nan 8.150 nan 0.000 0.445 389 E N 2.223 122.364 120.200 -0.097 0.000 2.334 389 E HA 0.620 5.007 4.350 0.060 0.000 0.256 389 E C -0.801 175.775 176.600 -0.040 0.000 0.958 389 E CA -0.853 55.504 56.400 -0.071 0.000 0.821 389 E CB 1.222 30.865 29.700 -0.095 0.000 1.269 389 E HN 0.571 nan 8.360 nan 0.000 0.413 390 E N 0.036 120.225 120.200 -0.018 0.000 2.322 390 E HA 0.322 4.708 4.350 0.060 0.000 0.257 390 E C -0.433 176.159 176.600 -0.013 0.000 1.155 390 E CA -0.564 55.817 56.400 -0.031 0.000 0.936 390 E CB 1.084 30.800 29.700 0.027 0.000 1.130 390 E HN 0.535 nan 8.360 nan 0.000 0.465 391 E N 0.889 121.075 120.200 -0.024 0.000 2.565 391 E HA 0.000 4.386 4.350 0.060 0.000 0.289 391 E C -2.088 174.542 176.600 0.051 0.000 1.182 391 E CA -0.565 55.857 56.400 0.037 0.000 0.932 391 E CB 0.567 30.307 29.700 0.067 0.000 1.145 391 E HN 0.418 nan 8.360 nan 0.000 0.440 392 D N 3.130 123.595 120.400 0.108 0.000 2.256 392 D HA 0.388 5.064 4.640 0.060 0.000 0.250 392 D C -0.523 175.877 176.300 0.166 0.000 1.093 392 D CA -0.252 53.840 54.000 0.152 0.000 0.882 392 D CB 0.697 41.635 40.800 0.231 0.000 1.185 392 D HN 0.367 nan 8.370 nan 0.000 0.437 393 W N 2.361 123.600 121.300 -0.103 0.000 2.864 393 W HA 0.411 5.108 4.660 0.062 0.000 0.343 393 W C -1.747 174.611 176.519 -0.268 0.000 1.109 393 W CA -0.730 56.495 57.345 -0.199 0.000 1.192 393 W CB 1.996 31.274 29.460 -0.304 0.000 1.426 393 W HN 0.504 nan 8.180 nan 0.000 0.529 394 D N 2.143 122.175 120.400 -0.613 0.000 2.671 394 D HA 0.193 4.869 4.640 0.060 0.000 0.232 394 D C -1.287 174.705 176.300 -0.513 0.000 1.114 394 D CA -0.416 53.355 54.000 -0.382 0.000 0.858 394 D CB 1.645 42.330 40.800 -0.191 0.000 1.544 394 D HN 0.349 nan 8.370 nan 0.000 0.471 395 Y N 1.020 121.404 120.300 0.140 0.000 2.676 395 Y HA 0.419 5.005 4.550 0.060 0.000 0.331 395 Y C 1.078 177.110 175.900 0.219 0.000 1.128 395 Y CA -0.467 57.794 58.100 0.268 0.000 1.360 395 Y CB 0.127 38.761 38.460 0.290 0.000 1.176 395 Y HN 0.451 nan 8.280 nan 0.000 0.518 396 A N 1.469 124.402 122.820 0.188 0.000 2.951 396 A HA 0.654 5.011 4.320 0.060 0.000 0.239 396 A C -2.203 175.399 177.584 0.031 0.000 1.623 396 A CA -1.394 50.716 52.037 0.122 0.000 0.868 396 A CB -0.242 18.795 19.000 0.061 0.000 1.712 396 A HN 0.074 nan 8.150 nan 0.000 0.558 397 P HA 0.519 nan 4.420 nan 0.000 0.224 397 P C -1.499 175.810 177.300 0.015 0.000 1.784 397 P CA 0.002 63.100 63.100 -0.004 0.000 1.198 397 P CB 0.578 32.251 31.700 -0.045 0.000 1.654 398 L N 3.378 124.636 121.223 0.059 0.000 2.279 398 L HA 0.466 4.842 4.340 0.060 0.000 0.262 398 L C 0.292 177.196 176.870 0.057 0.000 1.019 398 L CA -1.164 53.709 54.840 0.056 0.000 0.823 398 L CB 2.142 44.250 42.059 0.082 0.000 1.358 398 L HN 0.038 nan 8.230 nan 0.000 0.432 399 V N 2.218 122.153 119.914 0.034 0.000 3.179 399 V HA -0.101 4.055 4.120 0.060 0.000 0.269 399 V C -0.071 176.044 176.094 0.035 0.000 1.490 399 V CA 0.979 63.293 62.300 0.022 0.000 1.487 399 V CB 0.137 31.961 31.823 0.002 0.000 0.980 399 V HN 0.604 nan 8.190 nan 0.000 0.533 400 L N 4.038 125.276 121.223 0.026 0.000 2.235 400 L HA 1.000 5.376 4.340 0.060 0.000 0.260 400 L C -0.303 176.578 176.870 0.017 0.000 1.025 400 L CA -0.606 54.254 54.840 0.033 0.000 0.836 400 L CB 1.825 43.904 42.059 0.034 0.000 1.395 400 L HN 0.859 nan 8.230 nan 0.000 0.443 401 A N 0.680 123.511 122.820 0.018 0.000 1.668 401 A HA 0.455 4.811 4.320 0.060 0.000 0.256 401 A C -2.843 174.744 177.584 0.004 0.000 0.976 401 A CA -0.668 51.373 52.037 0.007 0.000 0.862 401 A CB -0.176 18.823 19.000 -0.001 0.000 0.979 401 A HN 0.422 nan 8.150 nan 0.000 0.330 402 P HA 0.146 nan 4.420 nan 0.000 0.323 402 P C 0.722 178.012 177.300 -0.017 0.000 1.319 402 P CA 0.638 63.736 63.100 -0.003 0.000 0.741 402 P CB 0.442 32.143 31.700 0.002 0.000 1.545 403 D N -0.430 119.958 120.400 -0.020 0.000 2.913 403 D HA -0.315 4.361 4.640 0.060 0.000 0.555 403 D C 1.377 177.649 176.300 -0.046 0.000 0.581 403 D CA 2.637 56.620 54.000 -0.029 0.000 1.517 403 D CB -1.271 39.518 40.800 -0.018 0.000 0.270 403 D HN 0.372 nan 8.370 nan 0.000 0.245 404 D N 0.010 120.390 120.400 -0.034 0.000 2.182 404 D HA -0.163 4.513 4.640 0.060 0.000 0.193 404 D C 0.993 177.254 176.300 -0.065 0.000 0.999 404 D CA 1.570 55.547 54.000 -0.038 0.000 0.850 404 D CB -0.163 40.630 40.800 -0.012 0.000 0.994 404 D HN 0.188 nan 8.370 nan 0.000 0.450 405 R N 0.373 120.850 120.500 -0.039 0.000 3.346 405 R HA -0.031 4.346 4.340 0.060 0.000 0.279 405 R C -0.368 175.854 176.300 -0.131 0.000 1.205 405 R CA 0.091 56.168 56.100 -0.038 0.000 0.957 405 R CB -0.394 29.901 30.300 -0.009 0.000 1.058 405 R HN 0.007 nan 8.270 nan 0.000 0.460 406 S N 3.216 118.718 115.700 -0.330 0.000 2.602 406 S HA 0.130 4.637 4.470 0.060 0.000 0.246 406 S C -0.667 173.441 174.600 -0.821 0.000 1.009 406 S CA -0.311 57.569 58.200 -0.533 0.000 1.052 406 S CB 0.130 62.982 63.200 -0.580 0.000 0.778 406 S HN 0.561 nan 8.310 nan 0.000 0.455 407 Y N 0.478 120.766 120.300 -0.020 0.000 3.141 407 Y HA 0.351 4.937 4.550 0.060 0.000 0.143 407 Y C 1.403 177.371 175.900 0.113 0.000 0.894 407 Y CA -0.671 57.448 58.100 0.031 0.000 1.894 407 Y CB -0.379 38.117 38.460 0.061 0.000 1.324 407 Y HN -0.014 nan 8.280 nan 0.000 0.280 408 K N 0.887 121.444 120.400 0.262 0.000 2.687 408 K HA -0.026 4.330 4.320 0.060 0.000 0.197 408 K C 1.133 177.850 176.600 0.194 0.000 1.018 408 K CA 1.078 57.430 56.287 0.110 0.000 1.035 408 K CB -0.032 32.217 32.500 -0.419 0.000 0.834 408 K HN 0.286 nan 8.250 nan 0.000 0.496 409 S N -1.007 114.765 115.700 0.120 0.000 2.653 409 S HA 0.051 4.557 4.470 0.060 0.000 0.259 409 S C 0.971 175.562 174.600 -0.015 0.000 1.076 409 S CA -0.354 57.886 58.200 0.066 0.000 1.051 409 S CB 0.202 63.406 63.200 0.008 0.000 0.994 409 S HN 0.409 nan 8.310 nan 0.000 0.552 410 Q N -0.165 119.510 119.800 -0.208 0.000 2.439 410 Q HA -0.079 4.297 4.340 0.060 0.000 0.211 410 Q C 0.589 176.420 176.000 -0.281 0.000 0.978 410 Q CA 1.449 57.050 55.803 -0.338 0.000 0.897 410 Q CB -0.135 28.256 28.738 -0.579 0.000 0.956 410 Q HN 0.687 nan 8.270 nan 0.000 0.483 411 Y N -0.798 119.616 120.300 0.190 0.000 2.763 411 Y HA 0.091 4.678 4.550 0.061 0.000 0.230 411 Y C 1.877 177.908 175.900 0.217 0.000 1.030 411 Y CA -0.336 57.892 58.100 0.212 0.000 1.462 411 Y CB -0.629 37.949 38.460 0.196 0.000 1.299 411 Y HN -0.139 nan 8.280 nan 0.000 0.491 412 L N 0.736 122.214 121.223 0.425 0.000 2.129 412 L HA -0.201 4.175 4.340 0.060 0.000 0.212 412 L C -0.325 176.663 176.870 0.196 0.000 1.087 412 L CA 1.275 56.300 54.840 0.309 0.000 0.757 412 L CB -0.469 41.776 42.059 0.311 0.000 0.896 412 L HN 0.277 nan 8.230 nan 0.000 0.434 413 N N 1.000 119.797 118.700 0.162 0.000 2.446 413 N HA 0.139 4.915 4.740 0.060 0.000 0.265 413 N C -0.704 174.856 175.510 0.084 0.000 0.975 413 N CA -0.373 52.737 53.050 0.099 0.000 0.928 413 N CB 0.989 39.520 38.487 0.074 0.000 1.160 413 N HN 0.168 nan 8.380 nan 0.000 0.495 414 N N 0.783 119.524 118.700 0.068 0.000 2.381 414 N HA 0.431 5.208 4.740 0.060 0.000 0.254 414 N C 0.292 175.833 175.510 0.051 0.000 1.264 414 N CA -0.306 52.781 53.050 0.062 0.000 0.942 414 N CB 1.094 39.610 38.487 0.049 0.000 1.190 414 N HN 0.439 nan 8.380 nan 0.000 0.495 415 G N -1.348 107.483 108.800 0.051 0.000 3.021 415 G HA2 0.465 4.461 3.960 0.060 0.000 0.290 415 G HA3 0.465 4.461 3.960 0.060 0.000 0.290 415 G C -2.243 172.675 174.900 0.031 0.000 1.291 415 G CA -0.900 44.222 45.100 0.036 0.000 0.834 415 G HN 0.374 nan 8.290 nan 0.000 0.564 416 P HA 0.045 nan 4.420 nan 0.000 0.220 416 P C 0.547 177.839 177.300 -0.013 0.000 1.148 416 P CA 1.187 64.287 63.100 0.002 0.000 0.803 416 P CB 0.317 32.013 31.700 -0.007 0.000 0.782 417 Q N -1.096 118.698 119.800 -0.011 0.000 2.248 417 Q HA 0.243 4.619 4.340 0.060 0.000 0.324 417 Q C -0.513 175.517 176.000 0.050 0.000 0.867 417 Q CA -0.236 55.540 55.803 -0.045 0.000 1.101 417 Q CB 1.185 29.845 28.738 -0.131 0.000 1.328 417 Q HN 0.053 nan 8.270 nan 0.000 0.408 418 R N 0.645 121.195 120.500 0.083 0.000 2.680 418 R HA 0.482 4.858 4.340 0.060 0.000 0.269 418 R C 0.417 176.779 176.300 0.103 0.000 1.026 418 R CA -0.358 55.822 56.100 0.134 0.000 0.889 418 R CB 1.206 31.568 30.300 0.103 0.000 1.241 418 R HN 0.306 nan 8.270 nan 0.000 0.463 419 I N -2.645 117.984 120.570 0.097 0.000 4.399 419 I HA 0.360 4.566 4.170 0.060 0.000 0.301 419 I C 1.090 177.153 176.117 -0.090 0.000 1.198 419 I CA 0.301 61.592 61.300 -0.016 0.000 1.315 419 I CB 0.021 37.963 38.000 -0.097 0.000 1.452 419 I HN 0.666 nan 8.210 nan 0.000 0.457 420 G N 2.286 111.107 108.800 0.035 0.000 2.462 420 G HA2 -0.393 3.603 3.960 0.060 0.000 0.803 420 G HA3 -0.393 3.603 3.960 0.060 0.000 0.803 420 G C 0.584 175.566 174.900 0.136 0.000 1.391 420 G CA 2.420 47.685 45.100 0.275 0.000 0.893 420 G HN 0.988 nan 8.290 nan 0.000 0.508 421 R N -1.581 119.106 120.500 0.312 0.000 1.467 421 R HA -0.263 4.113 4.340 0.060 0.000 0.058 421 R C 0.823 177.259 176.300 0.226 0.000 0.956 421 R CA 3.181 59.421 56.100 0.234 0.000 1.821 421 R CB -1.450 28.892 30.300 0.070 0.000 0.298 421 R HN 1.142 nan 8.270 nan 0.000 0.684 422 K N -0.014 120.343 120.400 -0.072 0.000 2.397 422 K HA 0.444 4.801 4.320 0.060 0.000 0.253 422 K C -1.449 174.905 176.600 -0.410 0.000 0.932 422 K CA -0.657 55.529 56.287 -0.169 0.000 0.795 422 K CB 1.033 33.347 32.500 -0.309 0.000 1.159 422 K HN 0.187 nan 8.250 nan 0.000 0.424 423 Y N 1.110 121.322 120.300 -0.146 0.000 2.570 423 Y HA 0.331 4.917 4.550 0.061 0.000 0.345 423 Y C -0.355 175.585 175.900 0.066 0.000 1.014 423 Y CA -0.926 57.161 58.100 -0.021 0.000 1.063 423 Y CB 1.833 40.347 38.460 0.091 0.000 1.272 423 Y HN 0.407 nan 8.280 nan 0.000 0.477 424 K N 2.860 123.453 120.400 0.322 0.000 2.292 424 K HA 0.436 4.792 4.320 0.060 0.000 0.270 424 K C -1.041 175.527 176.600 -0.053 0.000 1.062 424 K CA -0.286 56.109 56.287 0.179 0.000 0.916 424 K CB 0.255 32.905 32.500 0.249 0.000 1.166 424 K HN 0.677 nan 8.250 nan 0.000 0.458 425 K N 1.215 121.509 120.400 -0.177 0.000 2.149 425 K HA 0.525 4.881 4.320 0.060 0.000 0.241 425 K C -1.064 175.284 176.600 -0.420 0.000 1.083 425 K CA -1.125 54.920 56.287 -0.404 0.000 0.885 425 K CB 1.747 34.072 32.500 -0.292 0.000 1.374 425 K HN 0.319 nan 8.250 nan 0.000 0.511 426 V N -0.966 118.738 119.914 -0.350 0.000 2.623 426 V HA 0.592 4.748 4.120 0.060 0.000 0.304 426 V C -0.870 175.147 176.094 -0.129 0.000 1.054 426 V CA -0.796 61.389 62.300 -0.192 0.000 0.882 426 V CB 1.571 33.349 31.823 -0.075 0.000 1.002 426 V HN 0.681 nan 8.190 nan 0.000 0.424 427 R N 3.283 123.733 120.500 -0.084 0.000 3.173 427 R HA 0.751 5.128 4.340 0.060 0.000 0.225 427 R C -1.382 174.947 176.300 0.048 0.000 1.587 427 R CA -0.699 55.415 56.100 0.025 0.000 1.033 427 R CB 1.077 31.373 30.300 -0.005 0.000 1.804 427 R HN 0.607 nan 8.270 nan 0.000 0.526 428 F N 0.878 120.830 119.950 0.003 0.000 2.444 428 F HA 0.482 5.045 4.527 0.060 0.000 0.342 428 F C 0.188 176.022 175.800 0.057 0.000 1.121 428 F CA -0.480 57.537 58.000 0.029 0.000 0.997 428 F CB 1.494 40.540 39.000 0.076 0.000 1.130 428 F HN 0.016 nan 8.300 nan 0.000 0.454 429 M N 1.699 121.418 119.600 0.200 0.000 2.662 429 M HA 0.463 4.979 4.480 0.060 0.000 0.310 429 M C 0.498 176.924 176.300 0.212 0.000 1.204 429 M CA -0.588 54.829 55.300 0.195 0.000 0.891 429 M CB 2.183 34.891 32.600 0.179 0.000 1.732 429 M HN 0.665 nan 8.290 nan 0.000 0.467 430 A N 1.351 124.296 122.820 0.208 0.000 2.275 430 A HA 0.116 4.473 4.320 0.060 0.000 0.212 430 A C 0.005 177.749 177.584 0.267 0.000 1.201 430 A CA 0.102 52.257 52.037 0.197 0.000 0.843 430 A CB -0.240 18.838 19.000 0.131 0.000 0.873 430 A HN 0.749 nan 8.150 nan 0.000 0.492 431 Y N 0.095 120.458 120.300 0.105 0.000 2.525 431 Y HA -0.285 4.301 4.550 0.060 0.000 0.088 431 Y C 0.856 176.809 175.900 0.087 0.000 1.715 431 Y CA 0.865 59.022 58.100 0.096 0.000 1.405 431 Y CB -0.555 37.969 38.460 0.106 0.000 2.050 431 Y HN 0.269 nan 8.280 nan 0.000 0.258 432 T N 2.551 116.892 114.554 -0.356 0.000 3.251 432 T HA 0.235 4.621 4.350 0.060 0.000 0.259 432 T C 0.130 174.592 174.700 -0.397 0.000 0.998 432 T CA 0.451 62.375 62.100 -0.293 0.000 0.905 432 T CB -0.138 68.629 68.868 -0.169 0.000 1.067 432 T HN 0.696 nan 8.240 nan 0.000 0.569 433 D N -0.824 119.204 120.400 -0.619 0.000 3.360 433 D HA -0.077 4.599 4.640 0.060 0.000 0.383 433 D C 0.245 176.419 176.300 -0.210 0.000 1.046 433 D CA -0.288 53.489 54.000 -0.371 0.000 0.932 433 D CB -0.302 40.313 40.800 -0.307 0.000 1.778 433 D HN 0.419 nan 8.370 nan 0.000 0.293 434 E N 1.897 122.048 120.200 -0.082 0.000 2.585 434 E HA 0.048 4.435 4.350 0.060 0.000 0.256 434 E C -0.356 176.350 176.600 0.177 0.000 1.383 434 E CA 0.355 56.958 56.400 0.339 0.000 1.029 434 E CB 0.154 30.197 29.700 0.572 0.000 1.044 434 E HN -0.144 nan 8.360 nan 0.000 0.595 435 T N 1.631 116.316 114.554 0.219 0.000 3.688 435 T HA 0.371 4.757 4.350 0.060 0.000 0.307 435 T C -0.842 174.122 174.700 0.441 0.000 1.382 435 T CA -0.060 62.173 62.100 0.221 0.000 1.136 435 T CB -1.084 67.912 68.868 0.214 0.000 1.207 435 T HN 0.406 nan 8.240 nan 0.000 0.854 436 F N 0.977 120.888 119.950 -0.066 0.000 2.731 436 F HA 0.056 4.619 4.527 0.061 0.000 0.292 436 F C 0.532 175.988 175.800 -0.574 0.000 0.985 436 F CA -0.550 57.340 58.000 -0.183 0.000 1.136 436 F CB -0.755 38.255 39.000 0.016 0.000 2.094 436 F HN 0.352 nan 8.300 nan 0.000 0.429 437 K N -1.519 118.684 120.400 -0.328 0.000 7.693 437 K HA -0.071 4.285 4.320 0.060 0.000 0.258 437 K C 0.311 176.853 176.600 -0.098 0.000 1.622 437 K CA 0.500 56.550 56.287 -0.394 0.000 0.936 437 K CB -1.320 30.632 32.500 -0.914 0.000 0.688 437 K HN 0.203 nan 8.250 nan 0.000 0.416 438 T N -0.809 113.782 114.554 0.061 0.000 2.577 438 T HA 0.265 4.651 4.350 0.060 0.000 0.212 438 T C -1.793 172.996 174.700 0.149 0.000 2.197 438 T CA 0.582 62.759 62.100 0.127 0.000 0.918 438 T CB 0.355 69.218 68.868 -0.010 0.000 2.381 438 T HN 0.811 nan 8.240 nan 0.000 0.330 439 R N 1.578 122.113 120.500 0.059 0.000 2.716 439 R HA -0.052 4.325 4.340 0.060 0.000 0.277 439 R C -0.350 175.960 176.300 0.015 0.000 1.047 439 R CA 1.473 57.589 56.100 0.027 0.000 0.649 439 R CB -1.930 28.386 30.300 0.027 0.000 1.465 439 R HN 0.952 nan 8.270 nan 0.000 0.364 440 E N 0.748 120.959 120.200 0.019 0.000 3.489 440 E HA 0.897 5.283 4.350 0.060 0.000 0.155 440 E C -0.489 176.126 176.600 0.024 0.000 0.892 440 E CA -0.353 56.066 56.400 0.032 0.000 0.997 440 E CB 0.091 29.831 29.700 0.067 0.000 1.900 440 E HN 0.991 nan 8.360 nan 0.000 0.372 441 A N -0.593 122.251 122.820 0.041 0.000 2.435 441 A HA 0.346 4.702 4.320 0.060 0.000 0.686 441 A C -1.000 176.617 177.584 0.056 0.000 0.138 441 A CA -0.110 51.950 52.037 0.038 0.000 0.024 441 A CB -1.644 17.361 19.000 0.009 0.000 3.974 441 A HN 1.293 nan 8.150 nan 0.000 0.548 442 I N -1.718 118.896 120.570 0.073 0.000 2.842 442 I HA 0.673 4.879 4.170 0.060 0.000 0.297 442 I C -0.381 175.807 176.117 0.119 0.000 1.380 442 I CA -0.761 60.595 61.300 0.095 0.000 1.018 442 I CB 1.401 39.473 38.000 0.119 0.000 1.311 442 I HN 0.816 nan 8.210 nan 0.000 0.439 443 Q N 2.428 122.303 119.800 0.125 0.000 2.212 443 Q HA 0.352 4.728 4.340 0.060 0.000 0.238 443 Q C 0.472 176.605 176.000 0.222 0.000 0.955 443 Q CA -0.592 55.311 55.803 0.166 0.000 0.906 443 Q CB 1.135 29.935 28.738 0.104 0.000 1.215 443 Q HN 0.869 nan 8.270 nan 0.000 0.478 444 H N -0.317 118.850 119.070 0.163 0.000 2.547 444 H HA 0.032 4.624 4.556 0.060 0.000 0.266 444 H C 0.484 176.012 175.328 0.334 0.000 0.988 444 H CA 0.459 56.677 56.048 0.283 0.000 1.147 444 H CB 0.197 30.123 29.762 0.272 0.000 1.365 444 H HN 0.707 nan 8.280 nan 0.000 0.589 445 E N 1.217 121.308 120.200 -0.182 0.000 2.357 445 E HA 0.045 4.431 4.350 0.060 0.000 0.194 445 E C -0.656 176.000 176.600 0.094 0.000 1.177 445 E CA -0.114 56.215 56.400 -0.118 0.000 0.998 445 E CB 0.044 29.679 29.700 -0.108 0.000 1.106 445 E HN 0.256 nan 8.360 nan 0.000 0.470 446 S N -0.919 114.893 115.700 0.188 0.000 2.486 446 S HA 0.188 4.694 4.470 0.060 0.000 0.184 446 S C 0.172 174.893 174.600 0.203 0.000 0.774 446 S CA -0.401 57.906 58.200 0.179 0.000 0.995 446 S CB 0.820 64.105 63.200 0.142 0.000 1.427 446 S HN 0.472 nan 8.310 nan 0.000 0.398 447 G N 2.950 111.866 108.800 0.195 0.000 1.905 447 G HA2 -0.111 3.886 3.960 0.060 0.000 0.841 447 G HA3 -0.111 3.886 3.960 0.060 0.000 0.841 447 G C 1.380 176.285 174.900 0.008 0.000 1.285 447 G CA 0.687 45.839 45.100 0.087 0.000 1.148 447 G HN 0.803 nan 8.290 nan 0.000 0.549 448 I N -0.215 120.074 120.570 -0.469 0.000 2.700 448 I HA 0.018 4.225 4.170 0.060 0.000 0.261 448 I C 1.374 177.336 176.117 -0.258 0.000 1.219 448 I CA 0.337 61.219 61.300 -0.696 0.000 1.463 448 I CB -2.436 34.879 38.000 -1.141 0.000 1.092 448 I HN 0.279 nan 8.210 nan 0.000 0.452 449 L N 1.524 122.664 121.223 -0.139 0.000 2.496 449 L HA 0.349 4.725 4.340 0.060 0.000 0.305 449 L C 0.812 177.667 176.870 -0.024 0.000 1.305 449 L CA 0.722 55.517 54.840 -0.074 0.000 0.830 449 L CB -1.337 40.704 42.059 -0.030 0.000 1.067 449 L HN 0.149 nan 8.230 nan 0.000 0.569 450 G N -0.788 107.977 108.800 -0.059 0.000 2.348 450 G HA2 0.592 4.589 3.960 0.060 0.000 0.312 450 G HA3 0.592 4.589 3.960 0.060 0.000 0.312 450 G C -2.503 172.487 174.900 0.149 0.000 1.126 450 G CA -1.366 43.778 45.100 0.073 0.000 0.865 450 G HN 0.765 nan 8.290 nan 0.000 0.474 451 P HA -0.064 nan 4.420 nan 0.000 0.247 451 P C 1.040 178.452 177.300 0.188 0.000 1.141 451 P CA -0.108 63.092 63.100 0.166 0.000 0.858 451 P CB -0.017 31.779 31.700 0.161 0.000 0.804 452 L N 3.283 124.593 121.223 0.144 0.000 2.587 452 L HA -0.033 4.343 4.340 0.060 0.000 0.315 452 L C 0.291 177.257 176.870 0.161 0.000 1.288 452 L CA 0.897 55.821 54.840 0.139 0.000 0.849 452 L CB -1.547 40.577 42.059 0.108 0.000 1.080 452 L HN 0.345 nan 8.230 nan 0.000 0.541 453 L N 0.382 121.697 121.223 0.152 0.000 2.617 453 L HA 0.415 4.791 4.340 0.060 0.000 0.259 453 L C -0.299 176.635 176.870 0.106 0.000 0.995 453 L CA -0.903 54.020 54.840 0.139 0.000 0.899 453 L CB 0.647 42.763 42.059 0.095 0.000 1.181 453 L HN 0.566 nan 8.230 nan 0.000 0.437 454 Y N 2.156 122.388 120.300 -0.113 0.000 2.648 454 Y HA 0.348 4.935 4.550 0.062 0.000 0.353 454 Y C 1.051 176.979 175.900 0.047 0.000 1.271 454 Y CA 1.439 59.479 58.100 -0.099 0.000 1.483 454 Y CB 1.024 39.364 38.460 -0.200 0.000 1.359 454 Y HN 0.732 nan 8.280 nan 0.000 0.669 455 G N 3.955 112.670 108.800 -0.142 0.000 3.430 455 G HA2 0.152 4.148 3.960 0.060 0.000 0.298 455 G HA3 0.152 4.148 3.960 0.060 0.000 0.298 455 G C -1.360 173.488 174.900 -0.086 0.000 2.115 455 G CA -0.702 44.429 45.100 0.052 0.000 0.686 455 G HN 0.458 nan 8.290 nan 0.000 0.404 456 E N 0.554 120.824 120.200 0.117 0.000 2.415 456 E HA 0.073 4.459 4.350 0.060 0.000 0.262 456 E C 0.721 177.329 176.600 0.013 0.000 1.038 456 E CA -0.159 56.296 56.400 0.091 0.000 0.921 456 E CB 2.515 32.380 29.700 0.275 0.000 0.950 456 E HN 0.271 nan 8.360 nan 0.000 0.438 457 V N 2.340 122.220 119.914 -0.056 0.000 2.872 457 V HA 0.155 4.311 4.120 0.060 0.000 0.307 457 V C 1.504 177.503 176.094 -0.159 0.000 1.072 457 V CA 1.949 64.131 62.300 -0.196 0.000 1.148 457 V CB 0.603 32.130 31.823 -0.493 0.000 0.954 457 V HN 1.001 nan 8.190 nan 0.000 0.490 458 G N 4.338 113.051 108.800 -0.145 0.000 2.507 458 G HA2 -0.286 3.710 3.960 0.060 0.000 0.240 458 G HA3 -0.286 3.710 3.960 0.060 0.000 0.240 458 G C 0.225 175.075 174.900 -0.083 0.000 1.119 458 G CA 0.479 45.514 45.100 -0.109 0.000 0.664 458 G HN 0.823 nan 8.290 nan 0.000 0.516 459 D N 1.475 121.831 120.400 -0.073 0.000 2.370 459 D HA 0.495 5.172 4.640 0.060 0.000 0.235 459 D C 0.740 176.995 176.300 -0.077 0.000 1.228 459 D CA 1.409 55.346 54.000 -0.104 0.000 0.884 459 D CB 0.510 41.265 40.800 -0.075 0.000 1.201 459 D HN 0.316 nan 8.370 nan 0.000 0.456 460 T N 1.043 115.531 114.554 -0.111 0.000 2.906 460 T HA 0.544 4.930 4.350 0.060 0.000 0.295 460 T C -0.874 173.809 174.700 -0.028 0.000 1.061 460 T CA -0.716 61.353 62.100 -0.051 0.000 1.000 460 T CB 1.301 70.121 68.868 -0.079 0.000 1.103 460 T HN 0.031 nan 8.240 nan 0.000 0.486 461 L N 2.141 123.375 121.223 0.019 0.000 2.334 461 L HA 0.636 5.012 4.340 0.060 0.000 0.276 461 L C -1.011 175.716 176.870 -0.239 0.000 1.014 461 L CA -0.593 54.213 54.840 -0.057 0.000 0.815 461 L CB 1.462 43.506 42.059 -0.026 0.000 1.268 461 L HN 0.549 nan 8.230 nan 0.000 0.428 462 L N 5.216 126.287 121.223 -0.252 0.000 2.345 462 L HA 0.457 4.833 4.340 0.060 0.000 0.274 462 L C -0.696 175.958 176.870 -0.360 0.000 0.999 462 L CA -0.320 54.350 54.840 -0.283 0.000 0.849 462 L CB 1.328 43.283 42.059 -0.173 0.000 1.220 462 L HN 0.355 nan 8.230 nan 0.000 0.422 463 I N 4.588 124.851 120.570 -0.513 0.000 2.661 463 I HA 0.226 4.432 4.170 0.060 0.000 0.292 463 I C 0.600 176.554 176.117 -0.273 0.000 1.189 463 I CA -0.473 60.514 61.300 -0.521 0.000 1.123 463 I CB 0.068 37.475 38.000 -0.988 0.000 1.709 463 I HN 0.537 nan 8.210 nan 0.000 0.566 464 I N 4.067 124.546 120.570 -0.151 0.000 2.948 464 I HA -0.173 4.033 4.170 0.060 0.000 0.284 464 I C 0.038 176.188 176.117 0.055 0.000 1.181 464 I CA 0.767 62.050 61.300 -0.029 0.000 1.372 464 I CB -0.413 37.647 38.000 0.101 0.000 1.443 464 I HN 0.254 nan 8.210 nan 0.000 0.554 465 F N 9.098 128.960 119.950 -0.145 0.000 2.492 465 F HA 0.665 5.228 4.527 0.059 0.000 0.327 465 F C -0.503 175.263 175.800 -0.057 0.000 1.079 465 F CA -1.430 56.490 58.000 -0.133 0.000 0.967 465 F CB 1.320 40.156 39.000 -0.273 0.000 1.169 465 F HN 0.361 nan 8.300 nan 0.000 0.472 466 K N 3.484 123.643 120.400 -0.402 0.000 2.525 466 K HA 0.431 4.787 4.320 0.060 0.000 0.254 466 K C -1.256 175.030 176.600 -0.525 0.000 0.934 466 K CA -1.061 54.886 56.287 -0.568 0.000 0.802 466 K CB 1.723 34.095 32.500 -0.213 0.000 1.295 466 K HN 0.621 nan 8.250 nan 0.000 0.433 467 N N 1.402 119.788 118.700 -0.523 0.000 2.229 467 N HA -0.032 4.744 4.740 0.060 0.000 0.242 467 N C -0.444 174.961 175.510 -0.175 0.000 1.327 467 N CA 0.546 53.435 53.050 -0.268 0.000 0.896 467 N CB 0.515 38.854 38.487 -0.247 0.000 1.129 467 N HN 0.810 nan 8.380 nan 0.000 0.490 468 Q N -2.005 117.710 119.800 -0.142 0.000 1.659 468 Q HA 0.250 4.627 4.340 0.060 0.000 0.147 468 Q C -1.775 174.167 176.000 -0.098 0.000 0.665 468 Q CA -0.120 55.604 55.803 -0.132 0.000 0.797 468 Q CB -0.532 28.093 28.738 -0.187 0.000 1.266 468 Q HN 0.627 nan 8.270 nan 0.000 0.329 469 A N -1.015 121.739 122.820 -0.110 0.000 2.470 469 A HA 0.830 5.186 4.320 0.060 0.000 0.271 469 A C 0.582 178.104 177.584 -0.103 0.000 1.269 469 A CA 0.015 52.006 52.037 -0.077 0.000 0.828 469 A CB 1.024 19.973 19.000 -0.085 0.000 1.374 469 A HN 0.125 nan 8.150 nan 0.000 0.454 470 S N -0.114 115.556 115.700 -0.051 0.000 2.326 470 S HA 0.037 4.543 4.470 0.060 0.000 0.211 470 S C 0.618 175.122 174.600 -0.159 0.000 1.031 470 S CA 0.922 59.092 58.200 -0.051 0.000 0.985 470 S CB -0.424 62.800 63.200 0.041 0.000 0.961 470 S HN 0.607 nan 8.310 nan 0.000 0.436 471 R N 2.551 122.885 120.500 -0.276 0.000 2.340 471 R HA 0.328 4.705 4.340 0.060 0.000 0.300 471 R C -2.691 173.126 176.300 -0.805 0.000 1.069 471 R CA -2.116 53.785 56.100 -0.331 0.000 0.984 471 R CB -0.284 30.000 30.300 -0.028 0.000 1.003 471 R HN 0.273 nan 8.270 nan 0.000 0.459 472 P HA -0.002 nan 4.420 nan 0.000 0.267 472 P C -1.151 176.081 177.300 -0.115 0.000 1.205 472 P CA 0.382 63.322 63.100 -0.267 0.000 0.765 472 P CB 0.489 32.156 31.700 -0.055 0.000 0.828 473 Y N 0.938 121.242 120.300 0.007 0.000 2.693 473 Y HA 0.505 5.091 4.550 0.060 0.000 0.331 473 Y C 0.896 176.916 175.900 0.199 0.000 1.092 473 Y CA -1.379 56.747 58.100 0.044 0.000 1.131 473 Y CB 0.969 39.414 38.460 -0.025 0.000 1.318 473 Y HN 0.376 nan 8.280 nan 0.000 0.510 474 N N -0.432 118.539 118.700 0.451 0.000 3.091 474 N HA 0.674 5.450 4.740 0.060 0.000 0.329 474 N C -2.122 173.660 175.510 0.453 0.000 1.430 474 N CA -0.562 52.781 53.050 0.489 0.000 0.755 474 N CB 1.990 40.735 38.487 0.429 0.000 1.626 474 N HN 0.537 nan 8.380 nan 0.000 0.614 475 I N 2.485 123.295 120.570 0.400 0.000 2.622 475 I HA 0.290 4.497 4.170 0.060 0.000 0.283 475 I C -2.161 174.101 176.117 0.243 0.000 1.202 475 I CA -0.102 61.349 61.300 0.253 0.000 1.075 475 I CB 0.717 38.647 38.000 -0.117 0.000 1.274 475 I HN 0.659 nan 8.210 nan 0.000 0.450 476 Y N 9.700 129.998 120.300 -0.004 0.000 2.536 476 Y HA 0.766 5.351 4.550 0.059 0.000 0.347 476 Y C -2.640 173.091 175.900 -0.282 0.000 1.000 476 Y CA -1.769 56.205 58.100 -0.211 0.000 1.051 476 Y CB 2.722 40.723 38.460 -0.765 0.000 1.259 476 Y HN 0.339 nan 8.280 nan 0.000 0.468 477 P HA 0.180 nan 4.420 nan 0.000 0.301 477 P C -1.532 175.633 177.300 -0.225 0.000 1.338 477 P CA -0.166 62.539 63.100 -0.658 0.000 0.834 477 P CB 0.996 31.725 31.700 -1.618 0.000 0.967 478 H N 2.412 121.385 119.070 -0.162 0.000 2.726 478 H HA 0.468 5.061 4.556 0.062 0.000 0.244 478 H C 0.810 176.136 175.328 -0.004 0.000 1.669 478 H CA -0.208 55.839 56.048 -0.001 0.000 1.293 478 H CB -0.569 29.238 29.762 0.075 0.000 1.640 478 H HN 0.705 nan 8.280 nan 0.000 0.553 479 G N 4.250 113.119 108.800 0.114 0.000 4.378 479 G HA2 -0.011 3.985 3.960 0.060 0.000 0.214 479 G HA3 -0.011 3.985 3.960 0.060 0.000 0.214 479 G C -0.453 174.407 174.900 -0.066 0.000 0.740 479 G CA -0.232 44.888 45.100 0.033 0.000 0.826 479 G HN 0.296 nan 8.290 nan 0.000 0.549 480 I N 0.362 120.845 120.570 -0.145 0.000 3.205 480 I HA 0.704 4.910 4.170 0.060 0.000 0.310 480 I C 1.162 177.200 176.117 -0.132 0.000 1.089 480 I CA -0.220 60.971 61.300 -0.181 0.000 1.023 480 I CB 1.048 38.856 38.000 -0.319 0.000 1.269 480 I HN -0.023 nan 8.210 nan 0.000 0.512 481 T N -0.964 113.515 114.554 -0.125 0.000 3.098 481 T HA 0.046 4.433 4.350 0.060 0.000 0.256 481 T C 0.063 174.714 174.700 -0.083 0.000 0.921 481 T CA 0.084 62.130 62.100 -0.090 0.000 0.916 481 T CB -0.004 68.803 68.868 -0.101 0.000 1.246 481 T HN 0.539 nan 8.240 nan 0.000 0.511 482 D N 2.729 123.075 120.400 -0.091 0.000 2.522 482 D HA 0.277 4.953 4.640 0.060 0.000 0.218 482 D C -0.304 175.952 176.300 -0.073 0.000 1.149 482 D CA -0.180 53.777 54.000 -0.073 0.000 0.981 482 D CB 0.301 41.066 40.800 -0.057 0.000 1.041 482 D HN 0.226 nan 8.370 nan 0.000 0.518 483 V N 3.989 123.851 119.914 -0.087 0.000 2.294 483 V HA 0.361 4.517 4.120 0.060 0.000 0.258 483 V C 0.028 176.081 176.094 -0.068 0.000 1.080 483 V CA -0.988 61.267 62.300 -0.075 0.000 1.128 483 V CB -0.511 31.167 31.823 -0.242 0.000 1.323 483 V HN 0.332 nan 8.190 nan 0.000 0.498 484 R N 2.230 122.684 120.500 -0.077 0.000 2.338 484 R HA 0.625 5.002 4.340 0.060 0.000 0.317 484 R C -2.829 173.372 176.300 -0.165 0.000 0.968 484 R CA -2.286 53.751 56.100 -0.106 0.000 0.849 484 R CB 0.447 30.701 30.300 -0.077 0.000 1.128 484 R HN 0.200 nan 8.270 nan 0.000 0.448 485 P HA -0.046 nan 4.420 nan 0.000 0.257 485 P C -0.163 176.986 177.300 -0.252 0.000 1.269 485 P CA -0.323 62.532 63.100 -0.408 0.000 1.122 485 P CB -0.160 31.269 31.700 -0.452 0.000 1.285 486 L N 2.118 123.177 121.223 -0.273 0.000 2.685 486 L HA -0.213 4.163 4.340 0.060 0.000 0.339 486 L C 1.201 177.994 176.870 -0.129 0.000 1.305 486 L CA 0.304 54.986 54.840 -0.263 0.000 0.835 486 L CB -2.219 39.571 42.059 -0.448 0.000 1.035 486 L HN 0.414 nan 8.230 nan 0.000 0.585 487 Y N -2.469 117.803 120.300 -0.046 0.000 3.006 487 Y HA -0.230 4.356 4.550 0.059 0.000 0.465 487 Y C 1.144 177.035 175.900 -0.016 0.000 1.308 487 Y CA 1.330 59.417 58.100 -0.022 0.000 2.396 487 Y CB -1.837 36.619 38.460 -0.007 0.000 0.909 487 Y HN 1.145 nan 8.280 nan 0.000 0.496 488 S N -1.133 114.647 115.700 0.133 0.000 2.535 488 S HA 0.599 5.105 4.470 0.060 0.000 0.272 488 S C -0.104 174.515 174.600 0.031 0.000 1.149 488 S CA -0.333 57.911 58.200 0.073 0.000 0.888 488 S CB 1.832 65.081 63.200 0.081 0.000 1.110 488 S HN 0.292 nan 8.310 nan 0.000 0.463 489 R N 1.979 122.488 120.500 0.014 0.000 2.356 489 R HA 0.244 4.620 4.340 0.060 0.000 0.234 489 R C 0.958 177.260 176.300 0.003 0.000 0.929 489 R CA -0.168 55.929 56.100 -0.005 0.000 1.084 489 R CB 0.036 30.328 30.300 -0.013 0.000 1.105 489 R HN 0.468 nan 8.270 nan 0.000 0.515 490 R N 0.043 120.556 120.500 0.021 0.000 2.896 490 R HA 0.305 4.681 4.340 0.060 0.000 0.258 490 R C -0.135 176.184 176.300 0.032 0.000 1.240 490 R CA -0.028 56.086 56.100 0.023 0.000 1.109 490 R CB 0.222 30.539 30.300 0.028 0.000 1.081 490 R HN 0.072 nan 8.270 nan 0.000 0.562 491 L N -0.042 121.198 121.223 0.028 0.000 2.505 491 L HA 0.275 4.652 4.340 0.060 0.000 0.259 491 L C -2.335 174.541 176.870 0.009 0.000 0.952 491 L CA -2.133 52.728 54.840 0.034 0.000 0.840 491 L CB 2.240 44.321 42.059 0.036 0.000 1.358 491 L HN 0.301 nan 8.230 nan 0.000 0.409 492 P HA -0.143 nan 4.420 nan 0.000 0.113 492 P C 0.349 177.619 177.300 -0.050 0.000 0.708 492 P CA 0.888 63.955 63.100 -0.055 0.000 1.193 492 P CB -0.089 31.571 31.700 -0.067 0.000 1.567 493 K N 0.918 121.294 120.400 -0.041 0.000 2.026 493 K HA -0.262 4.094 4.320 0.060 0.000 0.145 493 K C 0.932 177.506 176.600 -0.044 0.000 0.872 493 K CA 2.055 58.317 56.287 -0.041 0.000 0.349 493 K CB -1.528 30.942 32.500 -0.051 0.000 0.715 493 K HN 0.510 nan 8.250 nan 0.000 0.815 494 G N 0.840 109.599 108.800 -0.067 0.000 2.349 494 G HA2 0.471 4.467 3.960 0.060 0.000 0.281 494 G HA3 0.471 4.467 3.960 0.060 0.000 0.281 494 G C -0.929 173.904 174.900 -0.112 0.000 1.182 494 G CA 0.125 45.175 45.100 -0.083 0.000 0.899 494 G HN 0.511 nan 8.290 nan 0.000 0.455 495 V N 1.978 121.857 119.914 -0.058 0.000 3.208 495 V HA 0.677 4.833 4.120 0.060 0.000 0.267 495 V C -2.006 174.145 176.094 0.095 0.000 1.892 495 V CA -1.080 61.219 62.300 -0.002 0.000 0.979 495 V CB 2.239 34.087 31.823 0.041 0.000 1.319 495 V HN 1.122 nan 8.190 nan 0.000 0.467 496 K N 2.870 123.399 120.400 0.216 0.000 2.656 496 K HA 0.624 4.981 4.320 0.060 0.000 0.253 496 K C -0.782 175.962 176.600 0.241 0.000 1.002 496 K CA -0.641 55.752 56.287 0.177 0.000 0.880 496 K CB 1.289 33.880 32.500 0.151 0.000 1.232 496 K HN 1.270 nan 8.250 nan 0.000 0.456 497 H N 2.926 122.021 119.070 0.043 0.000 3.580 497 H HA -0.132 4.459 4.556 0.058 0.000 0.284 497 H C 0.106 175.457 175.328 0.038 0.000 0.751 497 H CA 0.361 56.411 56.048 0.004 0.000 0.847 497 H CB -0.150 29.562 29.762 -0.082 0.000 1.419 497 H HN 0.775 nan 8.280 nan 0.000 0.312 498 L N 5.887 127.325 121.223 0.357 0.000 2.151 498 L HA -0.308 4.068 4.340 0.060 0.000 0.215 498 L C 2.602 179.659 176.870 0.311 0.000 1.084 498 L CA 2.664 57.708 54.840 0.341 0.000 0.764 498 L CB -0.647 41.608 42.059 0.327 0.000 0.891 498 L HN 0.744 nan 8.230 nan 0.000 0.435 499 K N -0.506 120.029 120.400 0.225 0.000 1.970 499 K HA -0.233 4.123 4.320 0.060 0.000 0.225 499 K C 1.755 178.346 176.600 -0.015 0.000 1.045 499 K CA 1.769 57.978 56.287 -0.131 0.000 1.002 499 K CB -1.055 31.033 32.500 -0.687 0.000 0.743 499 K HN 0.077 nan 8.250 nan 0.000 0.445 500 D N -0.415 119.865 120.400 -0.200 0.000 2.276 500 D HA -0.173 4.503 4.640 0.060 0.000 0.200 500 D C 1.185 177.126 176.300 -0.598 0.000 1.004 500 D CA 1.466 55.207 54.000 -0.432 0.000 0.898 500 D CB 0.007 40.442 40.800 -0.608 0.000 0.906 500 D HN 0.242 nan 8.370 nan 0.000 0.457 501 F N -1.668 118.345 119.950 0.106 0.000 1.948 501 F HA 0.194 4.755 4.527 0.057 0.000 0.221 501 F C -1.819 174.058 175.800 0.128 0.000 1.234 501 F CA -0.503 57.562 58.000 0.107 0.000 1.301 501 F CB -1.068 37.974 39.000 0.071 0.000 1.848 501 F HN -0.325 nan 8.300 nan 0.000 0.260 502 P HA -0.198 nan 4.420 nan 0.000 0.021 502 P C -0.671 176.752 177.300 0.204 0.000 0.652 502 P CA 0.660 63.887 63.100 0.211 0.000 1.027 502 P CB -1.311 30.533 31.700 0.239 0.000 1.888 503 I N -1.459 119.233 120.570 0.204 0.000 2.993 503 I HA -0.049 4.158 4.170 0.060 0.000 0.286 503 I C 0.894 177.061 176.117 0.082 0.000 1.215 503 I CA 0.539 61.947 61.300 0.179 0.000 1.393 503 I CB -0.029 38.080 38.000 0.182 0.000 1.371 503 I HN -0.172 nan 8.210 nan 0.000 0.602 504 L N 5.689 126.935 121.223 0.040 0.000 2.427 504 L HA 0.398 4.774 4.340 0.060 0.000 0.264 504 L C -1.899 174.912 176.870 -0.099 0.000 0.989 504 L CA -1.027 53.777 54.840 -0.060 0.000 0.865 504 L CB 1.156 43.143 42.059 -0.121 0.000 1.209 504 L HN 0.346 nan 8.230 nan 0.000 0.430 505 P HA -0.063 nan 4.420 nan 0.000 0.225 505 P C 0.998 178.233 177.300 -0.108 0.000 1.141 505 P CA 1.337 64.386 63.100 -0.086 0.000 0.774 505 P CB 0.306 31.972 31.700 -0.056 0.000 0.760 506 G N -2.169 106.552 108.800 -0.132 0.000 2.407 506 G HA2 -0.098 3.898 3.960 0.060 0.000 0.210 506 G HA3 -0.098 3.898 3.960 0.060 0.000 0.210 506 G C 0.064 174.886 174.900 -0.130 0.000 1.015 506 G CA -0.243 44.779 45.100 -0.131 0.000 0.807 506 G HN 0.314 nan 8.290 nan 0.000 0.539 507 E N 0.391 120.502 120.200 -0.148 0.000 4.495 507 E HA 0.761 5.147 4.350 0.060 0.000 0.377 507 E C 0.337 176.828 176.600 -0.181 0.000 1.395 507 E CA -0.285 56.030 56.400 -0.140 0.000 2.229 507 E CB 0.557 30.175 29.700 -0.136 0.000 1.608 507 E HN 0.734 nan 8.360 nan 0.000 0.797 508 I N 0.608 121.086 120.570 -0.152 0.000 2.690 508 I HA 0.326 4.532 4.170 0.060 0.000 0.286 508 I C -2.022 174.107 176.117 0.020 0.000 1.313 508 I CA -0.639 60.567 61.300 -0.157 0.000 1.070 508 I CB 0.711 38.614 38.000 -0.162 0.000 1.323 508 I HN 0.364 nan 8.210 nan 0.000 0.432 509 F N 7.401 127.254 119.950 -0.163 0.000 2.551 509 F HA 0.572 5.134 4.527 0.058 0.000 0.316 509 F C -0.801 175.086 175.800 0.144 0.000 1.089 509 F CA -1.027 56.986 58.000 0.022 0.000 0.915 509 F CB 2.042 41.139 39.000 0.163 0.000 1.186 509 F HN 0.331 nan 8.300 nan 0.000 0.456 510 K N 5.370 125.632 120.400 -0.229 0.000 2.248 510 K HA 0.322 4.678 4.320 0.060 0.000 0.281 510 K C -1.551 174.740 176.600 -0.514 0.000 1.054 510 K CA -0.426 55.693 56.287 -0.280 0.000 0.903 510 K CB 1.124 33.523 32.500 -0.168 0.000 1.077 510 K HN 0.422 nan 8.250 nan 0.000 0.474 511 Y N 1.327 121.310 120.300 -0.529 0.000 2.457 511 Y HA 0.332 4.919 4.550 0.062 0.000 0.333 511 Y C 0.082 175.702 175.900 -0.467 0.000 1.119 511 Y CA -0.997 56.807 58.100 -0.493 0.000 1.143 511 Y CB 1.697 39.886 38.460 -0.452 0.000 1.230 511 Y HN 0.376 nan 8.280 nan 0.000 0.469 512 K N 2.379 122.648 120.400 -0.218 0.000 2.604 512 K HA 0.322 4.678 4.320 0.060 0.000 0.247 512 K C -2.140 174.473 176.600 0.021 0.000 0.956 512 K CA -0.491 55.688 56.287 -0.180 0.000 0.896 512 K CB 0.693 33.082 32.500 -0.184 0.000 1.131 512 K HN 0.523 nan 8.250 nan 0.000 0.440 513 W N 3.995 125.210 121.300 -0.143 0.000 2.288 513 W HA 0.287 4.983 4.660 0.060 0.000 0.325 513 W C -0.335 176.106 176.519 -0.130 0.000 1.019 513 W CA -0.862 56.389 57.345 -0.157 0.000 1.403 513 W CB 0.881 30.237 29.460 -0.173 0.000 1.226 513 W HN 0.373 nan 8.180 nan 0.000 0.391 514 T N 2.064 116.659 114.554 0.070 0.000 2.922 514 T HA 0.495 4.881 4.350 0.060 0.000 0.285 514 T C -0.216 174.472 174.700 -0.019 0.000 1.005 514 T CA -0.480 61.620 62.100 0.001 0.000 1.061 514 T CB 2.059 70.908 68.868 -0.032 0.000 1.007 514 T HN -0.019 nan 8.240 nan 0.000 0.502 515 V N 3.603 123.494 119.914 -0.038 0.000 2.325 515 V HA 0.313 4.470 4.120 0.060 0.000 0.280 515 V C 0.972 177.015 176.094 -0.085 0.000 1.016 515 V CA -0.875 61.389 62.300 -0.061 0.000 0.818 515 V CB 0.897 32.687 31.823 -0.054 0.000 1.019 515 V HN 1.186 nan 8.190 nan 0.000 0.434 516 T N 2.009 116.513 114.554 -0.085 0.000 2.885 516 T HA 0.206 4.593 4.350 0.060 0.000 0.356 516 T C 1.164 175.794 174.700 -0.117 0.000 1.137 516 T CA 0.564 62.609 62.100 -0.092 0.000 1.014 516 T CB 1.238 70.062 68.868 -0.072 0.000 1.410 516 T HN 0.236 nan 8.240 nan 0.000 0.532 517 V N 0.253 120.097 119.914 -0.118 0.000 3.125 517 V HA 0.105 4.261 4.120 0.060 0.000 0.249 517 V C 2.416 178.455 176.094 -0.090 0.000 1.113 517 V CA 1.081 63.299 62.300 -0.136 0.000 1.106 517 V CB -0.779 30.959 31.823 -0.142 0.000 0.768 517 V HN 0.812 nan 8.190 nan 0.000 0.468 518 E N 0.628 120.786 120.200 -0.070 0.000 2.171 518 E HA -0.203 4.184 4.350 0.060 0.000 0.197 518 E C 1.734 178.302 176.600 -0.052 0.000 0.997 518 E CA 1.638 58.008 56.400 -0.050 0.000 0.810 518 E CB -0.321 29.354 29.700 -0.041 0.000 0.738 518 E HN 0.635 nan 8.360 nan 0.000 0.467 519 D N -0.222 120.136 120.400 -0.069 0.000 2.378 519 D HA 0.045 4.721 4.640 0.060 0.000 0.227 519 D C 0.717 176.974 176.300 -0.070 0.000 1.012 519 D CA 0.761 54.718 54.000 -0.072 0.000 0.905 519 D CB 0.301 41.048 40.800 -0.088 0.000 0.895 519 D HN 0.143 nan 8.370 nan 0.000 0.532 520 G N 0.466 109.224 108.800 -0.070 0.000 2.694 520 G HA2 0.424 4.420 3.960 0.060 0.000 0.290 520 G HA3 0.424 4.420 3.960 0.060 0.000 0.290 520 G C -2.877 171.999 174.900 -0.040 0.000 1.386 520 G CA -1.279 43.782 45.100 -0.066 0.000 0.872 520 G HN -0.286 nan 8.290 nan 0.000 0.475 521 P HA -0.096 nan 4.420 nan 0.000 0.267 521 P C 1.031 178.335 177.300 0.006 0.000 1.145 521 P CA 0.981 64.079 63.100 -0.003 0.000 0.753 521 P CB 0.528 32.224 31.700 -0.006 0.000 0.748 522 T N 1.625 116.174 114.554 -0.007 0.000 5.079 522 T HA 0.186 4.572 4.350 0.060 0.000 0.289 522 T C 0.904 175.598 174.700 -0.010 0.000 0.923 522 T CA 0.757 62.848 62.100 -0.014 0.000 1.458 522 T CB 0.205 69.045 68.868 -0.046 0.000 1.841 522 T HN 0.165 nan 8.240 nan 0.000 0.357 523 K N 0.223 120.597 120.400 -0.042 0.000 2.354 523 K HA 0.423 4.779 4.320 0.060 0.000 0.210 523 K C 2.478 179.032 176.600 -0.076 0.000 1.184 523 K CA 0.551 56.821 56.287 -0.029 0.000 0.880 523 K CB -0.581 31.910 32.500 -0.014 0.000 1.328 523 K HN 0.381 nan 8.250 nan 0.000 0.466 524 S N 1.816 117.424 115.700 -0.153 0.000 2.488 524 S HA -0.119 4.387 4.470 0.060 0.000 0.246 524 S C -0.079 174.278 174.600 -0.405 0.000 0.992 524 S CA 1.372 59.418 58.200 -0.257 0.000 0.963 524 S CB -0.950 62.052 63.200 -0.331 0.000 0.754 524 S HN 0.459 nan 8.310 nan 0.000 0.519 525 D N 0.302 120.515 120.400 -0.311 0.000 2.185 525 D HA 0.484 5.160 4.640 0.060 0.000 0.247 525 D C -3.174 173.187 176.300 0.102 0.000 1.027 525 D CA -2.852 51.098 54.000 -0.083 0.000 0.861 525 D CB 0.366 41.158 40.800 -0.013 0.000 1.202 525 D HN -0.109 nan 8.370 nan 0.000 0.453 526 P HA 0.236 nan 4.420 nan 0.000 0.276 526 P C -0.688 176.630 177.300 0.031 0.000 1.235 526 P CA -0.506 62.759 63.100 0.275 0.000 0.772 526 P CB 0.479 32.529 31.700 0.582 0.000 0.871 527 R N 2.465 122.967 120.500 0.004 0.000 2.473 527 R HA 0.184 4.561 4.340 0.060 0.000 0.315 527 R C 0.005 176.190 176.300 -0.192 0.000 0.972 527 R CA 0.463 56.527 56.100 -0.059 0.000 1.047 527 R CB -1.225 29.083 30.300 0.013 0.000 0.932 527 R HN 0.516 nan 8.270 nan 0.000 0.411 528 c N 3.140 121.548 118.600 -0.320 0.000 4.072 528 c HA -0.079 4.527 4.570 0.060 0.000 0.323 528 c C -0.764 172.964 174.090 -0.602 0.000 0.958 528 c CA -1.006 55.064 56.329 -0.432 0.000 3.315 528 c CB -1.909 40.421 42.510 -0.300 0.000 1.727 528 c HN 0.745 nan 8.230 nan 0.000 0.615 529 L N 1.590 122.607 121.223 -0.344 0.000 2.559 529 L HA 0.438 4.814 4.340 0.060 0.000 0.274 529 L C 1.173 178.002 176.870 -0.068 0.000 1.205 529 L CA 0.663 55.460 54.840 -0.071 0.000 0.907 529 L CB -0.826 41.256 42.059 0.039 0.000 1.153 529 L HN 0.566 nan 8.230 nan 0.000 0.490 530 T N 0.796 115.400 114.554 0.083 0.000 2.724 530 T HA 0.560 4.946 4.350 0.060 0.000 0.324 530 T C 0.376 175.036 174.700 -0.067 0.000 1.071 530 T CA -0.259 61.839 62.100 -0.003 0.000 1.061 530 T CB 1.097 70.014 68.868 0.081 0.000 0.990 530 T HN 0.803 nan 8.240 nan 0.000 0.543 531 R N -0.468 119.978 120.500 -0.091 0.000 3.304 531 R HA 0.565 4.941 4.340 0.060 0.000 0.262 531 R C -2.001 174.310 176.300 0.019 0.000 0.972 531 R CA -0.627 55.431 56.100 -0.070 0.000 0.829 531 R CB 0.727 31.004 30.300 -0.038 0.000 1.583 531 R HN 0.984 nan 8.270 nan 0.000 0.422 532 Y N -1.626 118.552 120.300 -0.203 0.000 2.774 532 Y HA 0.563 5.149 4.550 0.060 0.000 0.346 532 Y C -2.084 173.702 175.900 -0.190 0.000 1.222 532 Y CA -1.940 55.982 58.100 -0.296 0.000 1.088 532 Y CB -0.049 38.227 38.460 -0.306 0.000 1.354 532 Y HN 0.616 nan 8.280 nan 0.000 0.455 533 Y N -0.569 119.548 120.300 -0.305 0.000 2.677 533 Y HA 0.924 5.510 4.550 0.060 0.000 0.334 533 Y C -0.258 175.434 175.900 -0.346 0.000 1.154 533 Y CA -0.901 56.970 58.100 -0.382 0.000 1.070 533 Y CB 1.675 39.961 38.460 -0.291 0.000 1.294 533 Y HN 1.300 nan 8.280 nan 0.000 0.475 534 S N -0.082 115.726 115.700 0.180 0.000 2.692 534 S HA 0.388 4.894 4.470 0.060 0.000 0.266 534 S C -1.211 173.705 174.600 0.526 0.000 1.012 534 S CA -0.415 57.953 58.200 0.280 0.000 0.903 534 S CB -0.220 63.035 63.200 0.091 0.000 1.164 534 S HN 1.671 nan 8.310 nan 0.000 0.472 535 S N 0.461 116.442 115.700 0.469 0.000 2.600 535 S HA 0.671 5.177 4.470 0.060 0.000 0.265 535 S C -0.449 174.523 174.600 0.619 0.000 1.325 535 S CA 0.011 58.487 58.200 0.459 0.000 1.002 535 S CB 0.240 63.559 63.200 0.198 0.000 0.921 535 S HN 0.696 nan 8.310 nan 0.000 0.554 536 F N 0.482 120.493 119.950 0.102 0.000 2.608 536 F HA 0.310 4.873 4.527 0.060 0.000 0.383 536 F C 1.022 176.846 175.800 0.041 0.000 1.371 536 F CA -0.996 57.023 58.000 0.032 0.000 1.123 536 F CB -0.312 38.671 39.000 -0.028 0.000 1.207 536 F HN 0.415 nan 8.300 nan 0.000 0.512 537 V N 0.822 120.876 119.914 0.234 0.000 2.688 537 V HA -0.304 3.852 4.120 0.060 0.000 0.256 537 V C 1.493 177.680 176.094 0.156 0.000 1.084 537 V CA 2.651 65.082 62.300 0.218 0.000 1.103 537 V CB -0.650 31.319 31.823 0.242 0.000 0.688 537 V HN 0.565 nan 8.190 nan 0.000 0.480 538 N N -2.147 116.615 118.700 0.102 0.000 2.663 538 N HA 0.243 5.019 4.740 0.060 0.000 0.250 538 N C 1.046 176.528 175.510 -0.047 0.000 1.043 538 N CA 0.515 53.590 53.050 0.041 0.000 0.929 538 N CB 0.643 39.184 38.487 0.090 0.000 1.665 538 N HN 0.254 nan 8.380 nan 0.000 0.484 539 M N -1.054 118.485 119.600 -0.101 0.000 3.319 539 M HA -0.128 4.389 4.480 0.060 0.000 0.283 539 M C -0.968 175.136 176.300 -0.327 0.000 0.567 539 M CA 0.494 55.627 55.300 -0.278 0.000 1.003 539 M CB -0.283 32.208 32.600 -0.182 0.000 3.579 539 M HN 0.408 nan 8.290 nan 0.000 0.345 540 E N -0.720 119.367 120.200 -0.187 0.000 2.384 540 E HA 0.023 4.409 4.350 0.060 0.000 0.274 540 E C 1.056 177.638 176.600 -0.031 0.000 1.095 540 E CA 0.379 56.709 56.400 -0.117 0.000 1.979 540 E CB -0.545 29.125 29.700 -0.050 0.000 2.946 540 E HN 0.391 nan 8.360 nan 0.000 1.059 541 R N 1.771 122.293 120.500 0.036 0.000 2.196 541 R HA -0.270 4.106 4.340 0.060 0.000 0.244 541 R C 1.355 177.733 176.300 0.129 0.000 1.121 541 R CA 3.316 59.487 56.100 0.118 0.000 0.930 541 R CB -0.708 29.718 30.300 0.211 0.000 0.890 541 R HN 0.250 nan 8.270 nan 0.000 0.435 542 D N 0.790 121.226 120.400 0.060 0.000 2.321 542 D HA -0.304 4.372 4.640 0.060 0.000 0.194 542 D C 1.897 178.112 176.300 -0.141 0.000 1.013 542 D CA 2.141 55.983 54.000 -0.264 0.000 0.863 542 D CB -0.477 39.998 40.800 -0.543 0.000 1.011 542 D HN 0.313 nan 8.370 nan 0.000 0.457 543 L N 0.423 121.593 121.223 -0.088 0.000 2.331 543 L HA -0.456 3.920 4.340 0.060 0.000 0.245 543 L C 2.196 179.122 176.870 0.093 0.000 1.126 543 L CA 2.581 57.429 54.840 0.013 0.000 0.834 543 L CB -0.887 41.182 42.059 0.017 0.000 0.982 543 L HN 0.258 nan 8.230 nan 0.000 0.432 544 A N -0.893 121.995 122.820 0.113 0.000 1.935 544 A HA -0.437 3.919 4.320 0.060 0.000 0.224 544 A C 2.361 180.086 177.584 0.236 0.000 1.324 544 A CA 3.530 55.685 52.037 0.198 0.000 0.686 544 A CB -1.550 17.527 19.000 0.129 0.000 0.837 544 A HN 0.822 nan 8.150 nan 0.000 0.481 545 S N -2.250 113.531 115.700 0.134 0.000 2.380 545 S HA 0.006 4.512 4.470 0.060 0.000 0.229 545 S C 1.552 176.105 174.600 -0.079 0.000 1.050 545 S CA 2.915 61.171 58.200 0.093 0.000 1.100 545 S CB -0.375 62.906 63.200 0.133 0.000 0.984 545 S HN 1.764 nan 8.310 nan 0.000 0.434 546 G N -0.997 107.748 108.800 -0.091 0.000 4.378 546 G HA2 0.139 4.135 3.960 0.060 0.000 0.191 546 G HA3 0.139 4.135 3.960 0.060 0.000 0.191 546 G C -0.205 174.661 174.900 -0.056 0.000 0.748 546 G CA -0.353 44.615 45.100 -0.220 0.000 0.826 546 G HN 0.398 nan 8.290 nan 0.000 0.464 547 L N 2.027 123.284 121.223 0.058 0.000 2.565 547 L HA 0.569 4.945 4.340 0.060 0.000 0.275 547 L C -0.084 177.004 176.870 0.363 0.000 1.137 547 L CA 0.212 55.269 54.840 0.361 0.000 0.915 547 L CB 0.536 42.787 42.059 0.320 0.000 1.232 547 L HN 0.299 nan 8.230 nan 0.000 0.473 548 I N 2.483 123.163 120.570 0.183 0.000 2.897 548 I HA 0.807 5.013 4.170 0.060 0.000 0.299 548 I C -0.699 175.121 176.117 -0.494 0.000 1.527 548 I CA -0.092 61.078 61.300 -0.217 0.000 0.979 548 I CB 2.281 40.258 38.000 -0.039 0.000 1.360 548 I HN 0.429 nan 8.210 nan 0.000 0.495 549 G N 4.244 112.519 108.800 -0.875 0.000 2.576 549 G HA2 0.677 4.674 3.960 0.060 0.000 0.290 549 G HA3 0.677 4.674 3.960 0.060 0.000 0.290 549 G C -3.480 170.856 174.900 -0.939 0.000 1.442 549 G CA -0.867 43.656 45.100 -0.961 0.000 0.792 549 G HN 0.467 nan 8.290 nan 0.000 0.491 550 P HA 0.644 nan 4.420 nan 0.000 0.287 550 P C -1.260 176.011 177.300 -0.048 0.000 1.279 550 P CA -0.762 62.220 63.100 -0.197 0.000 0.867 550 P CB 2.658 34.321 31.700 -0.063 0.000 1.127 551 L N 2.166 123.384 121.223 -0.009 0.000 2.549 551 L HA 0.301 4.678 4.340 0.060 0.000 0.260 551 L C -0.756 176.088 176.870 -0.044 0.000 1.109 551 L CA -0.534 54.342 54.840 0.060 0.000 0.900 551 L CB 0.082 42.207 42.059 0.110 0.000 1.119 551 L HN 0.089 nan 8.230 nan 0.000 0.471 552 L N 3.688 124.852 121.223 -0.098 0.000 2.371 552 L HA 0.363 4.739 4.340 0.060 0.000 0.234 552 L C 0.058 176.797 176.870 -0.219 0.000 1.230 552 L CA 0.525 55.231 54.840 -0.223 0.000 0.825 552 L CB 0.144 42.001 42.059 -0.336 0.000 1.157 552 L HN 0.370 nan 8.230 nan 0.000 0.565 553 I N -0.977 119.412 120.570 -0.301 0.000 2.735 553 I HA 0.254 4.461 4.170 0.060 0.000 0.287 553 I C -0.942 174.995 176.117 -0.301 0.000 1.452 553 I CA -0.153 60.988 61.300 -0.265 0.000 1.061 553 I CB 1.070 38.967 38.000 -0.171 0.000 1.383 553 I HN 0.648 nan 8.210 nan 0.000 0.425 554 c N 4.408 122.816 118.600 -0.319 0.000 3.214 554 c HA 0.804 5.410 4.570 0.060 0.000 0.378 554 c C -1.227 172.869 174.090 0.011 0.000 2.231 554 c CA -0.730 55.482 56.329 -0.196 0.000 1.192 554 c CB 2.512 44.861 42.510 -0.269 0.000 2.621 554 c HN 0.745 nan 8.230 nan 0.000 0.433 555 Y N 0.693 120.935 120.300 -0.097 0.000 2.583 555 Y HA 0.630 5.218 4.550 0.063 0.000 0.330 555 Y C -1.126 174.777 175.900 0.005 0.000 1.185 555 Y CA -0.717 57.362 58.100 -0.035 0.000 1.107 555 Y CB 0.849 39.286 38.460 -0.039 0.000 1.344 555 Y HN 0.809 nan 8.280 nan 0.000 0.463 556 K N 2.683 122.724 120.400 -0.599 0.000 3.138 556 K HA 0.270 4.626 4.320 0.060 0.000 0.309 556 K C -1.657 174.685 176.600 -0.431 0.000 1.090 556 K CA -0.601 55.350 56.287 -0.560 0.000 0.816 556 K CB 1.506 33.895 32.500 -0.185 0.000 1.476 556 K HN 0.749 nan 8.250 nan 0.000 0.380 557 E N 0.622 120.652 120.200 -0.283 0.000 2.903 557 E HA 0.075 4.461 4.350 0.060 0.000 0.300 557 E C -0.347 176.191 176.600 -0.103 0.000 1.063 557 E CA 0.375 56.690 56.400 -0.143 0.000 1.040 557 E CB -0.133 29.500 29.700 -0.111 0.000 1.244 557 E HN 0.614 nan 8.360 nan 0.000 0.400 558 S N -1.013 114.634 115.700 -0.088 0.000 3.142 558 S HA 0.304 4.810 4.470 0.060 0.000 0.223 558 S C 0.409 174.983 174.600 -0.044 0.000 0.939 558 S CA 0.636 58.799 58.200 -0.063 0.000 0.826 558 S CB 0.767 63.928 63.200 -0.065 0.000 0.823 558 S HN 0.466 nan 8.310 nan 0.000 0.612 559 V N 1.985 121.875 119.914 -0.041 0.000 2.614 559 V HA 0.583 4.739 4.120 0.060 0.000 0.281 559 V C -1.591 174.485 176.094 -0.030 0.000 1.031 559 V CA -0.913 61.369 62.300 -0.030 0.000 0.899 559 V CB 0.938 32.746 31.823 -0.024 0.000 1.037 559 V HN 0.566 nan 8.190 nan 0.000 0.456 560 D N 3.109 123.494 120.400 -0.025 0.000 2.478 560 D HA 0.561 5.237 4.640 0.060 0.000 0.269 560 D C -0.007 176.271 176.300 -0.037 0.000 1.232 560 D CA -0.296 53.688 54.000 -0.027 0.000 1.059 560 D CB 1.602 42.396 40.800 -0.010 0.000 1.104 560 D HN 0.677 nan 8.370 nan 0.000 0.566 561 Q N -1.264 118.504 119.800 -0.053 0.000 3.348 561 Q HA 0.560 4.936 4.340 0.060 0.000 0.330 561 Q C -0.372 175.582 176.000 -0.076 0.000 0.928 561 Q CA -0.651 55.115 55.803 -0.062 0.000 0.823 561 Q CB 2.126 30.820 28.738 -0.072 0.000 1.774 561 Q HN 0.566 nan 8.270 nan 0.000 0.433 562 R N -2.748 117.701 120.500 -0.086 0.000 4.907 562 R HA 0.299 4.676 4.340 0.060 0.000 0.203 562 R C -1.002 175.246 176.300 -0.086 0.000 0.886 562 R CA 0.070 56.112 56.100 -0.095 0.000 0.562 562 R CB -0.326 29.930 30.300 -0.074 0.000 2.077 562 R HN 0.817 nan 8.270 nan 0.000 0.350 563 G N 0.436 109.190 108.800 -0.077 0.000 2.512 563 G HA2 0.325 4.321 3.960 0.060 0.000 0.181 563 G HA3 0.325 4.321 3.960 0.060 0.000 0.181 563 G C -1.873 172.988 174.900 -0.065 0.000 1.173 563 G CA 0.140 45.197 45.100 -0.072 0.000 0.988 563 G HN 0.542 nan 8.290 nan 0.000 0.485 564 N N -1.336 117.330 118.700 -0.058 0.000 3.171 564 N HA 0.486 5.263 4.740 0.060 0.000 0.239 564 N C 0.044 175.529 175.510 -0.041 0.000 1.275 564 N CA 0.722 53.743 53.050 -0.049 0.000 0.920 564 N CB 1.805 40.261 38.487 -0.051 0.000 1.554 564 N HN 1.242 nan 8.380 nan 0.000 0.504 565 Q N 0.687 120.466 119.800 -0.035 0.000 1.659 565 Q HA -0.245 4.131 4.340 0.060 0.000 0.347 565 Q C -0.477 175.504 176.000 -0.032 0.000 0.831 565 Q CA 2.862 58.646 55.803 -0.030 0.000 0.873 565 Q CB -1.630 27.091 28.738 -0.028 0.000 3.305 565 Q HN 0.712 nan 8.270 nan 0.000 0.659 566 I N -1.090 119.463 120.570 -0.028 0.000 3.555 566 I HA 0.486 4.692 4.170 0.060 0.000 0.343 566 I C -0.230 175.874 176.117 -0.023 0.000 1.426 566 I CA -0.378 60.907 61.300 -0.024 0.000 1.157 566 I CB 0.119 38.107 38.000 -0.021 0.000 1.526 566 I HN 0.169 nan 8.210 nan 0.000 0.461 567 M N 2.178 121.759 119.600 -0.031 0.000 2.151 567 M HA 0.382 4.898 4.480 0.060 0.000 0.290 567 M C 0.165 176.438 176.300 -0.045 0.000 0.965 567 M CA -0.185 55.096 55.300 -0.033 0.000 0.930 567 M CB 1.825 34.404 32.600 -0.035 0.000 1.560 567 M HN 0.490 nan 8.290 nan 0.000 0.438 568 S N 1.562 117.238 115.700 -0.041 0.000 2.666 568 S HA 0.633 5.139 4.470 0.060 0.000 0.230 568 S C 0.357 174.921 174.600 -0.059 0.000 1.146 568 S CA 0.457 58.624 58.200 -0.054 0.000 1.162 568 S CB 1.497 64.674 63.200 -0.039 0.000 1.085 568 S HN 0.711 nan 8.310 nan 0.000 0.514 569 D N -1.900 118.468 120.400 -0.054 0.000 1.638 569 D HA 0.081 4.758 4.640 0.060 0.000 0.722 569 D C 0.179 176.459 176.300 -0.033 0.000 0.662 569 D CA -0.136 53.828 54.000 -0.059 0.000 1.220 569 D CB -0.005 40.744 40.800 -0.085 0.000 1.303 569 D HN 0.373 nan 8.370 nan 0.000 0.452 570 K N 0.437 120.844 120.400 0.012 0.000 2.861 570 K HA 0.251 4.607 4.320 0.060 0.000 0.210 570 K C 0.222 176.948 176.600 0.211 0.000 1.112 570 K CA -0.255 56.117 56.287 0.141 0.000 1.076 570 K CB 0.227 32.850 32.500 0.204 0.000 0.853 570 K HN -0.050 nan 8.250 nan 0.000 0.463 571 R N -0.305 120.266 120.500 0.119 0.000 2.346 571 R HA 0.116 4.492 4.340 0.060 0.000 0.225 571 R C -0.477 175.943 176.300 0.199 0.000 0.987 571 R CA -0.039 56.147 56.100 0.145 0.000 1.106 571 R CB -0.672 29.680 30.300 0.087 0.000 1.090 571 R HN 0.022 nan 8.270 nan 0.000 0.502 572 N N 1.161 119.982 118.700 0.202 0.000 2.968 572 N HA 0.075 4.852 4.740 0.060 0.000 0.271 572 N C -1.068 174.717 175.510 0.459 0.000 1.174 572 N CA -0.056 53.168 53.050 0.290 0.000 1.096 572 N CB 1.321 39.706 38.487 -0.170 0.000 1.403 572 N HN 0.085 nan 8.380 nan 0.000 0.522 573 V N 2.456 122.611 119.914 0.401 0.000 2.769 573 V HA 0.672 4.828 4.120 0.060 0.000 0.312 573 V C -0.914 175.275 176.094 0.158 0.000 1.061 573 V CA -0.712 61.768 62.300 0.300 0.000 0.931 573 V CB 2.123 34.084 31.823 0.230 0.000 1.010 573 V HN 0.328 nan 8.190 nan 0.000 0.433 574 I N 6.214 126.814 120.570 0.051 0.000 2.775 574 I HA 0.544 4.751 4.170 0.060 0.000 0.295 574 I C -1.388 174.578 176.117 -0.251 0.000 1.287 574 I CA -0.709 60.540 61.300 -0.085 0.000 1.029 574 I CB 2.197 40.108 38.000 -0.148 0.000 1.282 574 I HN 0.723 nan 8.210 nan 0.000 0.426 575 L N 2.000 123.029 121.223 -0.322 0.000 2.639 575 L HA 0.608 4.984 4.340 0.060 0.000 0.264 575 L C -1.663 174.986 176.870 -0.368 0.000 0.948 575 L CA -0.588 53.975 54.840 -0.461 0.000 0.912 575 L CB 1.213 43.123 42.059 -0.247 0.000 1.294 575 L HN 0.252 nan 8.230 nan 0.000 0.412 576 F N 0.906 120.804 119.950 -0.086 0.000 2.375 576 F HA 0.840 5.403 4.527 0.061 0.000 0.333 576 F C 0.843 176.505 175.800 -0.231 0.000 1.104 576 F CA -0.545 57.380 58.000 -0.126 0.000 1.149 576 F CB 1.615 40.514 39.000 -0.167 0.000 1.190 576 F HN 0.608 nan 8.300 nan 0.000 0.533 577 S N -0.081 115.561 115.700 -0.098 0.000 2.547 577 S HA 0.528 5.035 4.470 0.060 0.000 0.270 577 S C -1.381 172.889 174.600 -0.551 0.000 1.150 577 S CA -0.921 57.021 58.200 -0.430 0.000 0.850 577 S CB 2.030 64.776 63.200 -0.756 0.000 1.118 577 S HN 0.324 nan 8.310 nan 0.000 0.461 578 V N 2.781 122.321 119.914 -0.623 0.000 2.288 578 V HA 0.412 4.568 4.120 0.060 0.000 0.266 578 V C -1.208 174.527 176.094 -0.597 0.000 1.048 578 V CA -0.241 61.721 62.300 -0.563 0.000 0.842 578 V CB -0.811 30.771 31.823 -0.401 0.000 1.064 578 V HN 0.710 nan 8.190 nan 0.000 0.472 579 F N 2.198 121.971 119.950 -0.295 0.000 2.334 579 F HA 0.348 4.911 4.527 0.060 0.000 0.365 579 F C 0.661 176.315 175.800 -0.243 0.000 1.124 579 F CA -0.948 56.917 58.000 -0.224 0.000 1.166 579 F CB 0.718 39.603 39.000 -0.192 0.000 1.355 579 F HN 0.413 nan 8.300 nan 0.000 0.532 580 D N 3.025 123.404 120.400 -0.034 0.000 2.494 580 D HA 0.069 4.745 4.640 0.060 0.000 0.217 580 D C 1.290 177.596 176.300 0.009 0.000 1.153 580 D CA 0.150 54.117 54.000 -0.054 0.000 0.954 580 D CB 0.424 41.186 40.800 -0.064 0.000 1.034 580 D HN 0.327 nan 8.370 nan 0.000 0.518 581 E N 1.638 121.825 120.200 -0.023 0.000 2.233 581 E HA -0.204 4.182 4.350 0.060 0.000 0.199 581 E C 0.879 177.557 176.600 0.130 0.000 1.004 581 E CA 0.694 57.123 56.400 0.048 0.000 0.819 581 E CB 0.025 29.701 29.700 -0.039 0.000 0.738 581 E HN 0.510 nan 8.360 nan 0.000 0.478 582 N N 0.564 119.310 118.700 0.077 0.000 2.666 582 N HA -0.126 4.650 4.740 0.060 0.000 0.194 582 N C 0.901 176.454 175.510 0.073 0.000 1.220 582 N CA 0.559 53.648 53.050 0.065 0.000 0.928 582 N CB 0.018 38.492 38.487 -0.021 0.000 0.997 582 N HN 0.074 nan 8.380 nan 0.000 0.447 583 R N -1.475 119.086 120.500 0.103 0.000 2.539 583 R HA 0.198 4.575 4.340 0.060 0.000 0.342 583 R C -0.218 176.212 176.300 0.217 0.000 0.941 583 R CA -0.092 56.079 56.100 0.118 0.000 1.146 583 R CB 0.553 30.904 30.300 0.084 0.000 1.541 583 R HN -0.093 nan 8.270 nan 0.000 0.525 584 S N -0.121 115.737 115.700 0.262 0.000 2.523 584 S HA 0.026 4.532 4.470 0.060 0.000 0.275 584 S C 0.327 175.220 174.600 0.489 0.000 1.281 584 S CA -0.553 57.888 58.200 0.402 0.000 1.050 584 S CB 0.331 63.746 63.200 0.357 0.000 0.937 584 S HN 0.321 nan 8.310 nan 0.000 0.492 585 W N 3.967 125.347 121.300 0.134 0.000 2.504 585 W HA -0.048 4.648 4.660 0.059 0.000 0.257 585 W C -0.028 176.344 176.519 -0.244 0.000 1.225 585 W CA 0.068 57.346 57.345 -0.111 0.000 1.205 585 W CB -0.978 28.322 29.460 -0.267 0.000 1.137 585 W HN 0.666 nan 8.180 nan 0.000 0.612 586 Y N 0.338 120.844 120.300 0.342 0.000 2.635 586 Y HA 0.251 4.837 4.550 0.060 0.000 0.373 586 Y C 1.281 177.336 175.900 0.258 0.000 1.000 586 Y CA -0.960 57.301 58.100 0.268 0.000 1.219 586 Y CB -0.752 37.856 38.460 0.246 0.000 1.294 586 Y HN -0.065 nan 8.280 nan 0.000 0.612 587 L N -3.320 118.101 121.223 0.329 0.000 2.316 587 L HA 0.173 4.549 4.340 0.060 0.000 0.207 587 L C 1.253 178.270 176.870 0.246 0.000 1.070 587 L CA 0.720 55.740 54.840 0.299 0.000 0.820 587 L CB -0.231 41.971 42.059 0.238 0.000 0.992 587 L HN 0.110 nan 8.230 nan 0.000 0.466 588 T N -0.164 114.506 114.554 0.193 0.000 2.770 588 T HA -0.126 4.260 4.350 0.060 0.000 0.258 588 T C 1.685 176.472 174.700 0.146 0.000 1.039 588 T CA 1.531 63.717 62.100 0.143 0.000 1.143 588 T CB -0.160 68.766 68.868 0.097 0.000 0.866 588 T HN 0.364 nan 8.240 nan 0.000 0.428 589 E N 0.890 121.192 120.200 0.171 0.000 2.267 589 E HA -0.175 4.211 4.350 0.060 0.000 0.197 589 E C 2.130 178.832 176.600 0.170 0.000 0.998 589 E CA 0.662 57.160 56.400 0.163 0.000 0.830 589 E CB 0.042 29.876 29.700 0.223 0.000 0.751 589 E HN 0.261 nan 8.360 nan 0.000 0.491 590 N N 0.511 119.364 118.700 0.256 0.000 2.182 590 N HA -0.093 4.683 4.740 0.060 0.000 0.186 590 N C 2.020 177.692 175.510 0.269 0.000 1.036 590 N CA 0.736 53.989 53.050 0.338 0.000 0.850 590 N CB -0.178 38.559 38.487 0.416 0.000 1.010 590 N HN 0.231 nan 8.380 nan 0.000 0.432 591 I N 1.645 122.349 120.570 0.224 0.000 2.076 591 I HA -0.337 3.870 4.170 0.060 0.000 0.237 591 I C 2.286 178.454 176.117 0.085 0.000 1.059 591 I CA 1.558 62.959 61.300 0.169 0.000 1.317 591 I CB -0.302 37.793 38.000 0.157 0.000 1.037 591 I HN 0.258 nan 8.210 nan 0.000 0.398 592 Q N 0.495 120.329 119.800 0.057 0.000 2.468 592 Q HA -0.294 4.082 4.340 0.060 0.000 0.216 592 Q C 2.095 178.069 176.000 -0.044 0.000 0.991 592 Q CA 1.713 57.523 55.803 0.013 0.000 0.900 592 Q CB -0.071 28.676 28.738 0.015 0.000 0.930 592 Q HN 0.528 nan 8.270 nan 0.000 0.473 593 R N -1.169 119.265 120.500 -0.111 0.000 2.009 593 R HA 0.009 4.385 4.340 0.060 0.000 0.206 593 R C 1.602 177.748 176.300 -0.257 0.000 1.356 593 R CA 0.601 56.530 56.100 -0.286 0.000 1.088 593 R CB -0.368 29.562 30.300 -0.616 0.000 0.959 593 R HN 0.217 nan 8.270 nan 0.000 0.469 594 F N 1.381 121.335 119.950 0.008 0.000 2.494 594 F HA 0.017 4.580 4.527 0.060 0.000 0.298 594 F C 0.834 176.630 175.800 -0.006 0.000 1.106 594 F CA 0.266 58.260 58.000 -0.010 0.000 1.452 594 F CB -0.245 38.725 39.000 -0.050 0.000 1.085 594 F HN 0.060 nan 8.300 nan 0.000 0.569 595 L N 0.857 122.158 121.223 0.130 0.000 2.264 595 L HA 0.353 4.729 4.340 0.060 0.000 0.289 595 L C -1.527 175.369 176.870 0.043 0.000 1.044 595 L CA -2.174 52.717 54.840 0.085 0.000 0.807 595 L CB 0.708 42.812 42.059 0.075 0.000 1.192 595 L HN -0.247 nan 8.230 nan 0.000 0.425 596 P HA -0.197 nan 4.420 nan 0.000 0.207 596 P C -0.707 176.598 177.300 0.009 0.000 0.926 596 P CA 1.158 64.270 63.100 0.020 0.000 0.982 596 P CB -0.251 31.460 31.700 0.017 0.000 0.686 597 N N 0.045 118.747 118.700 0.003 0.000 2.283 597 N HA -0.072 4.705 4.740 0.060 0.000 0.236 597 N C -1.503 174.007 175.510 -0.000 0.000 1.252 597 N CA -0.385 52.663 53.050 -0.003 0.000 0.856 597 N CB -1.047 37.433 38.487 -0.012 0.000 1.099 597 N HN 0.136 nan 8.380 nan 0.000 0.444 598 P HA -0.155 nan 4.420 nan 0.000 0.199 598 P C 0.110 177.414 177.300 0.007 0.000 1.118 598 P CA 2.084 65.185 63.100 0.002 0.000 0.913 598 P CB -0.111 31.590 31.700 0.001 0.000 0.738 599 A N -1.720 121.102 122.820 0.004 0.000 2.605 599 A HA 0.486 4.843 4.320 0.060 0.000 0.292 599 A C 1.777 179.356 177.584 -0.008 0.000 1.055 599 A CA 0.387 52.427 52.037 0.005 0.000 0.969 599 A CB -0.687 18.322 19.000 0.015 0.000 1.236 599 A HN 0.300 nan 8.150 nan 0.000 0.534 600 G N -0.318 108.473 108.800 -0.016 0.000 2.443 600 G HA2 0.126 4.122 3.960 0.060 0.000 0.219 600 G HA3 0.126 4.122 3.960 0.060 0.000 0.219 600 G C 0.948 175.821 174.900 -0.046 0.000 1.131 600 G CA 0.923 46.009 45.100 -0.024 0.000 0.775 600 G HN 0.625 nan 8.290 nan 0.000 0.547 601 V N 0.528 120.403 119.914 -0.066 0.000 3.103 601 V HA -0.053 4.103 4.120 0.060 0.000 0.292 601 V C 0.668 176.667 176.094 -0.159 0.000 1.269 601 V CA 0.009 62.228 62.300 -0.135 0.000 1.370 601 V CB 0.845 32.565 31.823 -0.172 0.000 0.945 601 V HN 0.409 nan 8.190 nan 0.000 0.521 602 Q N 3.039 122.685 119.800 -0.257 0.000 2.479 602 Q HA 0.069 4.445 4.340 0.060 0.000 0.267 602 Q C 0.936 176.852 176.000 -0.141 0.000 1.071 602 Q CA 0.171 55.853 55.803 -0.202 0.000 0.935 602 Q CB 0.530 29.131 28.738 -0.228 0.000 1.295 602 Q HN 0.691 nan 8.270 nan 0.000 0.476 603 L N 0.547 121.784 121.223 0.024 0.000 1.913 603 L HA -0.065 4.311 4.340 0.060 0.000 0.217 603 L C 0.907 177.990 176.870 0.356 0.000 1.086 603 L CA 1.435 56.355 54.840 0.134 0.000 0.772 603 L CB -0.198 41.921 42.059 0.100 0.000 0.887 603 L HN 0.696 nan 8.230 nan 0.000 0.432 604 E N -0.089 120.334 120.200 0.371 0.000 2.683 604 E HA 0.187 4.573 4.350 0.060 0.000 0.339 604 E C -2.114 174.638 176.600 0.253 0.000 0.921 604 E CA -0.468 56.180 56.400 0.414 0.000 0.786 604 E CB 0.947 30.747 29.700 0.167 0.000 1.363 604 E HN 0.400 nan 8.360 nan 0.000 0.401 605 D N 3.741 124.318 120.400 0.295 0.000 2.596 605 D HA 0.318 4.994 4.640 0.060 0.000 0.234 605 D C -2.041 174.308 176.300 0.082 0.000 1.181 605 D CA -1.897 52.199 54.000 0.160 0.000 0.856 605 D CB 1.519 42.431 40.800 0.186 0.000 1.498 605 D HN 0.192 nan 8.370 nan 0.000 0.446 606 P HA -0.247 nan 4.420 nan 0.000 0.223 606 P C 0.899 178.231 177.300 0.054 0.000 1.140 606 P CA 1.167 64.283 63.100 0.027 0.000 0.783 606 P CB 0.685 32.405 31.700 0.033 0.000 0.759 607 E N 0.526 120.800 120.200 0.122 0.000 1.949 607 E HA -0.197 4.189 4.350 0.060 0.000 0.205 607 E C 1.904 178.629 176.600 0.209 0.000 0.957 607 E CA 1.243 57.750 56.400 0.178 0.000 0.886 607 E CB -0.539 29.310 29.700 0.248 0.000 0.824 607 E HN 0.189 nan 8.360 nan 0.000 0.555 608 F N 1.000 120.984 119.950 0.058 0.000 2.269 608 F HA -0.037 4.526 4.527 0.061 0.000 0.301 608 F C 2.112 177.981 175.800 0.116 0.000 1.082 608 F CA 0.983 59.032 58.000 0.082 0.000 1.360 608 F CB -1.063 37.987 39.000 0.082 0.000 1.041 608 F HN 0.184 nan 8.300 nan 0.000 0.512 609 Q N 1.464 120.849 119.800 -0.692 0.000 1.943 609 Q HA -0.273 4.103 4.340 0.060 0.000 0.213 609 Q C 2.509 178.422 176.000 -0.146 0.000 1.017 609 Q CA 2.492 57.962 55.803 -0.555 0.000 0.874 609 Q CB -0.935 27.591 28.738 -0.353 0.000 0.960 609 Q HN 0.581 nan 8.270 nan 0.000 0.417 610 A N 0.116 122.922 122.820 -0.023 0.000 2.186 610 A HA -0.117 4.239 4.320 0.060 0.000 0.219 610 A C 1.861 179.620 177.584 0.292 0.000 1.159 610 A CA 1.402 53.511 52.037 0.119 0.000 0.680 610 A CB -0.207 18.868 19.000 0.124 0.000 0.787 610 A HN 0.267 nan 8.150 nan 0.000 0.467 611 S N 0.201 116.034 115.700 0.222 0.000 2.605 611 S HA 0.090 4.596 4.470 0.060 0.000 0.217 611 S C 0.608 175.471 174.600 0.439 0.000 0.958 611 S CA -0.156 58.209 58.200 0.276 0.000 0.919 611 S CB -0.093 63.194 63.200 0.145 0.000 0.780 611 S HN 0.650 nan 8.310 nan 0.000 0.507 612 N N 1.553 120.466 118.700 0.356 0.000 2.536 612 N HA 0.247 5.023 4.740 0.060 0.000 0.286 612 N C -0.027 175.556 175.510 0.121 0.000 1.577 612 N CA 0.123 53.386 53.050 0.354 0.000 0.883 612 N CB 0.803 39.496 38.487 0.343 0.000 1.390 612 N HN 0.476 nan 8.380 nan 0.000 0.491 613 I N -2.005 118.608 120.570 0.073 0.000 3.569 613 I HA 0.334 4.540 4.170 0.060 0.000 0.334 613 I C 0.099 175.997 176.117 -0.365 0.000 1.570 613 I CA -0.600 60.618 61.300 -0.137 0.000 1.082 613 I CB 0.042 37.999 38.000 -0.072 0.000 1.323 613 I HN -0.280 nan 8.210 nan 0.000 0.489 614 M N 1.398 120.747 119.600 -0.419 0.000 2.175 614 M HA -0.042 4.474 4.480 0.060 0.000 0.355 614 M C -0.583 175.455 176.300 -0.437 0.000 1.102 614 M CA 1.324 56.290 55.300 -0.556 0.000 0.886 614 M CB -1.549 30.551 32.600 -0.833 0.000 1.730 614 M HN 0.268 nan 8.290 nan 0.000 0.475 615 H N 0.850 119.592 119.070 -0.546 0.000 2.638 615 H HA 0.373 4.965 4.556 0.061 0.000 0.303 615 H C 1.158 176.352 175.328 -0.224 0.000 1.034 615 H CA -0.140 55.712 56.048 -0.327 0.000 1.225 615 H CB 0.620 30.202 29.762 -0.300 0.000 1.394 615 H HN 0.821 nan 8.280 nan 0.000 0.477 616 S N 3.584 119.320 115.700 0.061 0.000 2.456 616 S HA -0.227 4.279 4.470 0.060 0.000 0.232 616 S C 1.059 175.796 174.600 0.229 0.000 1.046 616 S CA 1.173 59.510 58.200 0.230 0.000 1.175 616 S CB -0.205 63.259 63.200 0.439 0.000 1.129 616 S HN 0.659 nan 8.310 nan 0.000 0.420 617 I N 1.422 122.139 120.570 0.245 0.000 5.998 617 I HA -0.230 3.976 4.170 0.060 0.000 0.126 617 I C 0.339 176.666 176.117 0.349 0.000 1.819 617 I CA 1.152 62.688 61.300 0.394 0.000 2.045 617 I CB -3.130 35.015 38.000 0.242 0.000 3.421 617 I HN 0.758 nan 8.210 nan 0.000 0.171 618 N N -0.065 118.782 118.700 0.246 0.000 3.053 618 N HA -0.007 4.769 4.740 0.060 0.000 0.204 618 N C 0.444 176.029 175.510 0.125 0.000 0.957 618 N CA 1.484 54.635 53.050 0.168 0.000 1.048 618 N CB -0.841 37.770 38.487 0.208 0.000 1.028 618 N HN 1.325 nan 8.380 nan 0.000 0.533 619 G N 0.036 108.965 108.800 0.215 0.000 2.587 619 G HA2 -0.260 3.737 3.960 0.060 0.000 0.245 619 G HA3 -0.260 3.737 3.960 0.060 0.000 0.245 619 G C -0.032 175.058 174.900 0.316 0.000 0.959 619 G CA 0.507 45.753 45.100 0.242 0.000 1.268 619 G HN 0.540 nan 8.290 nan 0.000 0.448 620 Y N -0.085 120.584 120.300 0.616 0.000 2.594 620 Y HA 0.192 4.779 4.550 0.061 0.000 0.313 620 Y C 1.357 177.462 175.900 0.341 0.000 0.920 620 Y CA 0.015 58.417 58.100 0.502 0.000 0.905 620 Y CB 0.317 38.984 38.460 0.346 0.000 1.413 620 Y HN 1.034 nan 8.280 nan 0.000 0.571 621 V N 0.946 121.048 119.914 0.314 0.000 3.665 621 V HA -0.389 3.767 4.120 0.060 0.000 0.523 621 V C 0.782 176.929 176.094 0.088 0.000 0.682 621 V CA 0.226 62.524 62.300 -0.003 0.000 2.080 621 V CB -1.058 30.686 31.823 -0.133 0.000 2.492 621 V HN 0.446 nan 8.190 nan 0.000 0.514 622 F N -0.261 119.752 119.950 0.106 0.000 2.326 622 F HA -0.322 4.242 4.527 0.061 0.000 0.234 622 F C 1.060 176.912 175.800 0.087 0.000 1.215 622 F CA 2.657 60.708 58.000 0.085 0.000 1.774 622 F CB -0.836 38.218 39.000 0.091 0.000 0.668 622 F HN 0.922 nan 8.300 nan 0.000 0.407 623 D N -1.455 119.132 120.400 0.312 0.000 2.756 623 D HA 0.695 5.371 4.640 0.060 0.000 0.226 623 D C -0.810 175.547 176.300 0.095 0.000 1.186 623 D CA -0.173 53.930 54.000 0.172 0.000 0.845 623 D CB 2.343 43.219 40.800 0.128 0.000 1.610 623 D HN 0.210 nan 8.370 nan 0.000 0.465 624 S N -0.292 115.418 115.700 0.017 0.000 2.692 624 S HA 0.301 4.807 4.470 0.060 0.000 0.266 624 S C -0.590 173.955 174.600 -0.093 0.000 1.012 624 S CA -0.752 57.362 58.200 -0.143 0.000 0.903 624 S CB 0.274 63.186 63.200 -0.481 0.000 1.164 624 S HN 0.569 nan 8.310 nan 0.000 0.472 625 L N 0.065 121.216 121.223 -0.121 0.000 3.542 625 L HA -0.428 3.949 4.340 0.060 0.000 0.060 625 L C 1.656 178.518 176.870 -0.013 0.000 4.389 625 L CA 2.617 57.423 54.840 -0.057 0.000 0.557 625 L CB -1.841 40.233 42.059 0.025 0.000 3.528 625 L HN 1.171 nan 8.230 nan 0.000 0.847 626 Q N 0.219 120.023 119.800 0.006 0.000 2.169 626 Q HA -0.289 4.088 4.340 0.060 0.000 0.193 626 Q C 0.393 176.405 176.000 0.021 0.000 0.674 626 Q CA 1.496 57.309 55.803 0.015 0.000 1.468 626 Q CB -2.024 26.725 28.738 0.018 0.000 1.784 626 Q HN 0.703 nan 8.270 nan 0.000 0.697 627 L N -1.361 119.870 121.223 0.013 0.000 0.631 627 L HA -0.226 4.151 4.340 0.060 0.000 0.356 627 L C -0.261 176.643 176.870 0.057 0.000 1.053 627 L CA 1.202 56.070 54.840 0.046 0.000 1.222 627 L CB -1.047 41.076 42.059 0.106 0.000 0.053 627 L HN 0.374 nan 8.230 nan 0.000 0.105 628 S N 0.272 116.014 115.700 0.071 0.000 2.150 628 S HA 0.531 5.037 4.470 0.060 0.000 0.171 628 S C -0.303 174.324 174.600 0.046 0.000 1.620 628 S CA -0.575 57.656 58.200 0.052 0.000 1.190 628 S CB 0.802 64.022 63.200 0.033 0.000 1.102 628 S HN 0.327 nan 8.310 nan 0.000 0.464 629 V N 1.508 121.455 119.914 0.054 0.000 2.483 629 V HA 0.435 4.591 4.120 0.060 0.000 0.295 629 V C 0.624 176.727 176.094 0.015 0.000 1.035 629 V CA -0.782 61.523 62.300 0.007 0.000 0.896 629 V CB 1.190 33.018 31.823 0.009 0.000 0.986 629 V HN 0.727 nan 8.190 nan 0.000 0.447 630 c N 3.697 122.293 118.600 -0.007 0.000 2.536 630 c HA 0.618 5.224 4.570 0.060 0.000 0.385 630 c C 0.235 174.344 174.090 0.031 0.000 2.253 630 c CA -0.537 55.807 56.329 0.024 0.000 1.823 630 c CB 0.843 43.364 42.510 0.018 0.000 2.000 630 c HN 0.748 nan 8.230 nan 0.000 0.444 631 L N 0.784 122.047 121.223 0.067 0.000 2.276 631 L HA 0.422 4.798 4.340 0.060 0.000 0.286 631 L C 0.199 177.211 176.870 0.237 0.000 1.061 631 L CA 0.690 55.611 54.840 0.136 0.000 0.807 631 L CB -0.620 41.527 42.059 0.146 0.000 1.177 631 L HN 0.763 nan 8.230 nan 0.000 0.429 632 H N 0.595 119.635 119.070 -0.049 0.000 3.631 632 H HA -0.194 4.398 4.556 0.060 0.000 0.202 632 H C 0.374 175.675 175.328 -0.045 0.000 1.029 632 H CA 1.136 57.165 56.048 -0.032 0.000 1.208 632 H CB -1.661 28.094 29.762 -0.011 0.000 1.124 632 H HN 0.763 nan 8.280 nan 0.000 0.329 633 E N 1.918 122.131 120.200 0.023 0.000 2.188 633 E HA 0.193 4.579 4.350 0.060 0.000 0.243 633 E C -0.340 176.206 176.600 -0.090 0.000 1.269 633 E CA 0.123 56.497 56.400 -0.043 0.000 0.979 633 E CB -0.319 29.334 29.700 -0.079 0.000 1.076 633 E HN 0.290 nan 8.360 nan 0.000 0.452 634 V N 3.921 123.803 119.914 -0.054 0.000 2.506 634 V HA 0.094 4.250 4.120 0.060 0.000 0.296 634 V C 0.934 176.955 176.094 -0.121 0.000 1.004 634 V CA 0.648 62.914 62.300 -0.057 0.000 1.150 634 V CB -0.596 31.214 31.823 -0.022 0.000 0.911 634 V HN 0.712 nan 8.190 nan 0.000 0.476 635 A N 4.677 127.391 122.820 -0.176 0.000 2.256 635 A HA 0.826 5.182 4.320 0.060 0.000 0.318 635 A C -0.851 176.631 177.584 -0.170 0.000 1.103 635 A CA -0.496 51.319 52.037 -0.370 0.000 0.860 635 A CB 0.953 19.515 19.000 -0.730 0.000 1.182 635 A HN 0.769 nan 8.150 nan 0.000 0.501 636 Y N -0.376 119.561 120.300 -0.606 0.000 2.489 636 Y HA 0.287 4.873 4.550 0.060 0.000 0.339 636 Y C -1.447 174.066 175.900 -0.646 0.000 1.135 636 Y CA -0.782 57.049 58.100 -0.447 0.000 1.321 636 Y CB 0.620 38.882 38.460 -0.330 0.000 1.098 636 Y HN 0.733 nan 8.280 nan 0.000 0.590 637 W N 4.060 125.180 121.300 -0.300 0.000 2.304 637 W HA 0.365 5.061 4.660 0.060 0.000 0.313 637 W C -0.825 175.520 176.519 -0.290 0.000 1.323 637 W CA -0.495 56.699 57.345 -0.251 0.000 1.223 637 W CB 0.630 30.115 29.460 0.042 0.000 1.237 637 W HN 0.322 nan 8.180 nan 0.000 0.535 638 Y N 4.661 125.192 120.300 0.384 0.000 2.402 638 Y HA 0.440 5.027 4.550 0.061 0.000 0.332 638 Y C -0.120 175.853 175.900 0.121 0.000 0.960 638 Y CA -1.560 56.679 58.100 0.233 0.000 1.228 638 Y CB 0.057 38.627 38.460 0.182 0.000 1.120 638 Y HN 0.102 nan 8.280 nan 0.000 0.491 639 I N 4.168 124.832 120.570 0.157 0.000 2.934 639 I HA 0.794 5.000 4.170 0.060 0.000 0.306 639 I C -0.599 175.423 176.117 -0.158 0.000 1.110 639 I CA -1.510 59.754 61.300 -0.062 0.000 1.019 639 I CB 2.119 40.048 38.000 -0.118 0.000 1.227 639 I HN 0.457 nan 8.210 nan 0.000 0.434 640 L N 0.320 121.353 121.223 -0.316 0.000 2.999 640 L HA 0.949 5.326 4.340 0.060 0.000 0.274 640 L C -0.981 175.633 176.870 -0.427 0.000 1.044 640 L CA -0.695 53.955 54.840 -0.316 0.000 0.943 640 L CB 1.882 43.768 42.059 -0.288 0.000 1.522 640 L HN 0.791 nan 8.230 nan 0.000 0.400 641 S N 0.136 115.659 115.700 -0.296 0.000 2.599 641 S HA 0.915 5.421 4.470 0.060 0.000 0.287 641 S C -0.678 173.783 174.600 -0.233 0.000 1.105 641 S CA -0.610 57.447 58.200 -0.239 0.000 0.899 641 S CB 2.273 65.430 63.200 -0.072 0.000 1.100 641 S HN 0.725 nan 8.310 nan 0.000 0.482 642 I N -0.451 119.977 120.570 -0.237 0.000 3.848 642 I HA 0.704 4.910 4.170 0.060 0.000 0.280 642 I C 1.535 177.475 176.117 -0.295 0.000 1.127 642 I CA 0.001 61.156 61.300 -0.241 0.000 1.295 642 I CB 0.323 38.185 38.000 -0.230 0.000 1.270 642 I HN 1.080 nan 8.210 nan 0.000 0.418 643 G N 1.194 109.787 108.800 -0.345 0.000 2.557 643 G HA2 -0.153 3.843 3.960 0.060 0.000 0.292 643 G HA3 -0.153 3.843 3.960 0.060 0.000 0.292 643 G C 0.158 174.917 174.900 -0.235 0.000 1.162 643 G CA 0.659 45.529 45.100 -0.383 0.000 0.964 643 G HN 1.295 nan 8.290 nan 0.000 0.541 644 A N 0.846 123.530 122.820 -0.226 0.000 2.252 644 A HA 0.695 5.052 4.320 0.060 0.000 0.305 644 A C 0.690 178.196 177.584 -0.129 0.000 1.097 644 A CA 0.995 52.940 52.037 -0.154 0.000 0.849 644 A CB 0.857 19.773 19.000 -0.139 0.000 1.142 644 A HN 1.499 nan 8.150 nan 0.000 0.499 645 Q N 0.227 119.967 119.800 -0.100 0.000 2.260 645 Q HA 0.618 4.995 4.340 0.060 0.000 0.238 645 Q C -1.132 174.844 176.000 -0.040 0.000 0.948 645 Q CA 0.213 55.961 55.803 -0.092 0.000 0.895 645 Q CB 1.055 29.718 28.738 -0.126 0.000 1.218 645 Q HN 0.773 nan 8.270 nan 0.000 0.470 646 T N 2.025 116.560 114.554 -0.032 0.000 3.182 646 T HA -0.002 4.384 4.350 0.060 0.000 0.422 646 T C -1.438 173.326 174.700 0.106 0.000 1.154 646 T CA -0.270 61.860 62.100 0.049 0.000 1.018 646 T CB -0.314 68.673 68.868 0.198 0.000 1.458 646 T HN 0.958 nan 8.240 nan 0.000 0.423 647 D N 1.728 122.098 120.400 -0.049 0.000 2.351 647 D HA 0.289 4.966 4.640 0.060 0.000 0.232 647 D C -0.337 176.133 176.300 0.283 0.000 1.275 647 D CA 0.343 54.318 54.000 -0.042 0.000 0.882 647 D CB 0.330 40.998 40.800 -0.219 0.000 1.221 647 D HN 0.326 nan 8.370 nan 0.000 0.485 648 F N -0.541 119.435 119.950 0.043 0.000 2.588 648 F HA 0.331 4.894 4.527 0.060 0.000 0.314 648 F C -1.251 174.591 175.800 0.069 0.000 1.134 648 F CA -1.120 56.902 58.000 0.037 0.000 0.961 648 F CB 1.399 40.429 39.000 0.050 0.000 1.239 648 F HN 0.186 nan 8.300 nan 0.000 0.448 649 L N 3.799 124.736 121.223 -0.476 0.000 2.350 649 L HA 0.725 5.101 4.340 0.060 0.000 0.275 649 L C -0.209 176.564 176.870 -0.162 0.000 1.099 649 L CA -0.207 54.493 54.840 -0.234 0.000 0.808 649 L CB 1.350 43.223 42.059 -0.310 0.000 1.149 649 L HN 0.602 nan 8.230 nan 0.000 0.442 650 S N 1.140 116.856 115.700 0.028 0.000 2.560 650 S HA 0.916 5.422 4.470 0.060 0.000 0.283 650 S C -0.969 173.699 174.600 0.113 0.000 1.141 650 S CA -0.811 57.460 58.200 0.118 0.000 0.902 650 S CB 1.105 64.463 63.200 0.263 0.000 1.104 650 S HN 0.343 nan 8.310 nan 0.000 0.454 651 V N 0.818 120.854 119.914 0.203 0.000 3.121 651 V HA 0.627 4.783 4.120 0.060 0.000 0.308 651 V C -1.449 174.906 176.094 0.435 0.000 1.492 651 V CA -1.184 61.154 62.300 0.064 0.000 1.034 651 V CB 1.258 32.922 31.823 -0.265 0.000 1.066 651 V HN 0.958 nan 8.190 nan 0.000 0.472 652 F N 1.498 121.518 119.950 0.117 0.000 2.467 652 F HA 0.693 5.256 4.527 0.060 0.000 0.336 652 F C -0.984 175.005 175.800 0.315 0.000 1.123 652 F CA -0.571 57.580 58.000 0.250 0.000 0.964 652 F CB 1.970 41.154 39.000 0.307 0.000 1.136 652 F HN 0.473 nan 8.300 nan 0.000 0.447 653 F N 4.088 124.258 119.950 0.367 0.000 2.716 653 F HA 0.527 5.090 4.527 0.060 0.000 0.354 653 F C -0.573 175.352 175.800 0.209 0.000 1.168 653 F CA -0.562 57.578 58.000 0.234 0.000 1.045 653 F CB 0.975 40.162 39.000 0.312 0.000 1.311 653 F HN 0.391 nan 8.300 nan 0.000 0.477 654 S N 2.670 118.385 115.700 0.025 0.000 3.939 654 S HA 0.552 5.059 4.470 0.060 0.000 0.302 654 S C 0.209 174.721 174.600 -0.148 0.000 1.108 654 S CA 0.016 58.163 58.200 -0.088 0.000 1.225 654 S CB 0.456 63.775 63.200 0.199 0.000 1.467 654 S HN 0.814 nan 8.310 nan 0.000 0.735 655 G N 0.349 109.092 108.800 -0.095 0.000 3.401 655 G HA2 0.449 4.445 3.960 0.060 0.000 0.251 655 G HA3 0.449 4.445 3.960 0.060 0.000 0.251 655 G C -0.417 174.404 174.900 -0.132 0.000 0.960 655 G CA 0.392 45.393 45.100 -0.166 0.000 1.900 655 G HN 0.613 nan 8.290 nan 0.000 0.645 656 Y N -1.664 118.309 120.300 -0.546 0.000 3.397 656 Y HA -0.155 4.431 4.550 0.060 0.000 0.368 656 Y C 1.885 177.385 175.900 -0.666 0.000 0.970 656 Y CA 0.645 58.290 58.100 -0.759 0.000 0.953 656 Y CB -0.559 37.035 38.460 -1.445 0.000 1.246 656 Y HN 0.460 nan 8.280 nan 0.000 0.449 657 T N 0.052 114.440 114.554 -0.276 0.000 13.132 657 T HA -0.332 4.054 4.350 0.060 0.000 0.419 657 T C -0.307 174.513 174.700 0.200 0.000 1.442 657 T CA 2.094 64.260 62.100 0.109 0.000 2.366 657 T CB -1.098 67.848 68.868 0.129 0.000 2.813 657 T HN 0.642 nan 8.240 nan 0.000 0.650 658 F N 0.056 120.134 119.950 0.212 0.000 2.183 658 F HA 0.210 4.773 4.527 0.061 0.000 0.318 658 F C -0.153 175.596 175.800 -0.083 0.000 1.062 658 F CA -0.390 57.717 58.000 0.177 0.000 0.912 658 F CB -0.460 38.754 39.000 0.358 0.000 4.133 658 F HN 0.399 nan 8.300 nan 0.000 0.138 659 K N 1.349 121.807 120.400 0.098 0.000 2.246 659 K HA 0.933 5.289 4.320 0.060 0.000 0.239 659 K C -0.559 175.876 176.600 -0.276 0.000 1.089 659 K CA -0.930 55.228 56.287 -0.216 0.000 0.892 659 K CB 1.474 33.981 32.500 0.013 0.000 1.334 659 K HN 0.818 nan 8.250 nan 0.000 0.507 660 H N -1.980 117.132 119.070 0.070 0.000 2.954 660 H HA 0.488 5.080 4.556 0.061 0.000 0.262 660 H C -1.266 174.079 175.328 0.028 0.000 1.515 660 H CA -1.281 54.792 56.048 0.042 0.000 1.179 660 H CB 1.155 30.894 29.762 -0.038 0.000 1.888 660 H HN 0.290 nan 8.280 nan 0.000 0.645 661 K N 1.072 121.561 120.400 0.149 0.000 2.656 661 K HA 0.223 4.580 4.320 0.060 0.000 0.241 661 K C -0.649 175.931 176.600 -0.034 0.000 0.967 661 K CA -0.683 55.652 56.287 0.081 0.000 0.946 661 K CB 2.198 34.765 32.500 0.111 0.000 1.164 661 K HN 0.383 nan 8.250 nan 0.000 0.459 662 M N 4.245 123.804 119.600 -0.069 0.000 2.859 662 M HA 0.081 4.597 4.480 0.060 0.000 0.297 662 M C 0.147 176.455 176.300 0.014 0.000 1.268 662 M CA 0.030 55.245 55.300 -0.142 0.000 1.003 662 M CB -0.822 31.639 32.600 -0.232 0.000 1.308 662 M HN 0.693 nan 8.290 nan 0.000 0.502 663 V N -1.302 118.654 119.914 0.070 0.000 0.506 663 V HA -0.278 3.878 4.120 0.060 0.000 0.092 663 V C -0.274 175.881 176.094 0.103 0.000 2.292 663 V CA 0.454 62.814 62.300 0.099 0.000 3.595 663 V CB -1.089 30.810 31.823 0.126 0.000 0.882 663 V HN 0.359 nan 8.190 nan 0.000 0.924 664 Y N 1.725 122.052 120.300 0.044 0.000 2.408 664 Y HA 0.622 5.208 4.550 0.060 0.000 0.324 664 Y C 0.697 176.629 175.900 0.053 0.000 1.302 664 Y CA -0.435 57.693 58.100 0.046 0.000 1.384 664 Y CB 0.842 39.326 38.460 0.040 0.000 1.367 664 Y HN 0.398 nan 8.280 nan 0.000 0.525 665 E N 0.969 121.400 120.200 0.385 0.000 2.283 665 E HA 0.293 4.679 4.350 0.060 0.000 0.271 665 E C -1.503 175.194 176.600 0.162 0.000 1.031 665 E CA -0.477 56.059 56.400 0.227 0.000 0.868 665 E CB 0.982 30.797 29.700 0.191 0.000 1.094 665 E HN 0.483 nan 8.360 nan 0.000 0.401 666 D N 0.434 120.960 120.400 0.209 0.000 2.857 666 D HA 0.136 4.813 4.640 0.060 0.000 0.227 666 D C -0.156 176.236 176.300 0.153 0.000 1.192 666 D CA -0.468 53.631 54.000 0.165 0.000 0.857 666 D CB 1.854 42.748 40.800 0.157 0.000 1.645 666 D HN 0.219 nan 8.370 nan 0.000 0.482 667 T N 0.425 115.009 114.554 0.051 0.000 3.290 667 T HA 0.037 4.424 4.350 0.060 0.000 0.434 667 T C 0.485 175.174 174.700 -0.018 0.000 1.097 667 T CA -0.077 62.014 62.100 -0.015 0.000 1.136 667 T CB -0.019 68.824 68.868 -0.043 0.000 1.322 667 T HN 0.281 nan 8.240 nan 0.000 0.506 668 L N 1.988 123.158 121.223 -0.088 0.000 2.652 668 L HA 0.283 4.659 4.340 0.060 0.000 0.284 668 L C 0.553 177.393 176.870 -0.049 0.000 1.204 668 L CA 0.069 54.811 54.840 -0.163 0.000 1.105 668 L CB -0.944 40.956 42.059 -0.265 0.000 1.393 668 L HN 0.607 nan 8.230 nan 0.000 0.452 669 T N 3.290 117.878 114.554 0.057 0.000 2.886 669 T HA 0.655 5.041 4.350 0.060 0.000 0.330 669 T C -1.568 173.161 174.700 0.048 0.000 1.488 669 T CA -0.544 61.633 62.100 0.129 0.000 1.054 669 T CB 1.398 70.394 68.868 0.213 0.000 1.348 669 T HN 0.261 nan 8.240 nan 0.000 0.489 670 L N 4.767 126.009 121.223 0.032 0.000 4.497 670 L HA 0.433 4.810 4.340 0.060 0.000 0.256 670 L C -2.046 174.765 176.870 -0.099 0.000 1.069 670 L CA -0.370 54.293 54.840 -0.295 0.000 1.292 670 L CB 0.399 42.334 42.059 -0.206 0.000 1.996 670 L HN 0.683 nan 8.230 nan 0.000 0.646 671 F N 4.709 124.658 119.950 -0.001 0.000 2.453 671 F HA 0.794 5.357 4.527 0.060 0.000 0.358 671 F C -2.488 173.406 175.800 0.156 0.000 1.129 671 F CA -2.091 55.960 58.000 0.086 0.000 1.200 671 F CB 0.407 39.457 39.000 0.083 0.000 1.431 671 F HN 0.243 nan 8.300 nan 0.000 0.503 672 P HA 0.244 nan 4.420 nan 0.000 0.297 672 P C -0.471 177.037 177.300 0.346 0.000 1.319 672 P CA -0.420 62.768 63.100 0.147 0.000 0.810 672 P CB 1.467 33.182 31.700 0.024 0.000 0.947 673 F N 1.964 121.922 119.950 0.013 0.000 2.818 673 F HA 0.029 4.592 4.527 0.060 0.000 0.303 673 F C 1.092 176.870 175.800 -0.037 0.000 1.250 673 F CA -0.042 57.962 58.000 0.007 0.000 1.409 673 F CB -1.698 37.294 39.000 -0.014 0.000 1.183 673 F HN 0.411 nan 8.300 nan 0.000 0.534 674 S N -1.645 114.109 115.700 0.089 0.000 3.525 674 S HA -0.104 4.402 4.470 0.060 0.000 0.855 674 S C 1.164 175.728 174.600 -0.061 0.000 1.234 674 S CA -0.151 58.033 58.200 -0.027 0.000 0.819 674 S CB -1.232 61.933 63.200 -0.058 0.000 0.530 674 S HN 1.736 nan 8.310 nan 0.000 0.289 675 G N 0.240 108.962 108.800 -0.129 0.000 2.309 675 G HA2 -0.132 3.864 3.960 0.060 0.000 0.286 675 G HA3 -0.132 3.864 3.960 0.060 0.000 0.286 675 G C -0.032 174.768 174.900 -0.166 0.000 1.002 675 G CA 1.756 46.767 45.100 -0.147 0.000 0.786 675 G HN 1.630 nan 8.290 nan 0.000 0.511 676 E N -1.570 118.528 120.200 -0.171 0.000 2.450 676 E HA 0.842 5.228 4.350 0.060 0.000 0.272 676 E C -0.213 176.268 176.600 -0.198 0.000 0.967 676 E CA 0.030 56.352 56.400 -0.130 0.000 0.818 676 E CB 1.515 31.239 29.700 0.040 0.000 1.401 676 E HN 0.488 nan 8.360 nan 0.000 0.450 677 T N -0.451 114.007 114.554 -0.160 0.000 2.722 677 T HA 0.621 5.007 4.350 0.060 0.000 0.314 677 T C -1.980 172.656 174.700 -0.106 0.000 1.675 677 T CA -0.198 61.809 62.100 -0.156 0.000 1.003 677 T CB 0.841 69.585 68.868 -0.206 0.000 1.602 677 T HN 0.424 nan 8.240 nan 0.000 0.496 678 V N 2.942 122.790 119.914 -0.109 0.000 3.098 678 V HA 0.574 4.730 4.120 0.060 0.000 0.294 678 V C -0.600 175.414 176.094 -0.134 0.000 1.351 678 V CA -1.024 61.202 62.300 -0.125 0.000 0.999 678 V CB 1.748 33.383 31.823 -0.314 0.000 1.104 678 V HN 0.948 nan 8.190 nan 0.000 0.438 679 F N 1.963 121.889 119.950 -0.039 0.000 2.390 679 F HA 1.013 5.576 4.527 0.060 0.000 0.314 679 F C -0.126 175.617 175.800 -0.096 0.000 1.012 679 F CA -1.598 56.415 58.000 0.022 0.000 1.122 679 F CB 0.665 39.781 39.000 0.193 0.000 1.829 679 F HN 0.567 nan 8.300 nan 0.000 0.557 680 M N 0.542 120.018 119.600 -0.206 0.000 2.462 680 M HA 0.241 4.757 4.480 0.060 0.000 0.275 680 M C -1.368 174.834 176.300 -0.163 0.000 0.978 680 M CA -0.319 54.782 55.300 -0.332 0.000 0.852 680 M CB 1.201 33.582 32.600 -0.366 0.000 1.925 680 M HN 0.833 nan 8.290 nan 0.000 0.545 681 S N 4.299 119.902 115.700 -0.162 0.000 2.505 681 S HA 0.570 5.076 4.470 0.060 0.000 0.276 681 S C 0.021 174.666 174.600 0.076 0.000 1.274 681 S CA -0.278 57.855 58.200 -0.111 0.000 1.053 681 S CB 0.267 63.511 63.200 0.073 0.000 0.919 681 S HN 0.804 nan 8.310 nan 0.000 0.490 682 M N 4.264 123.914 119.600 0.085 0.000 2.963 682 M HA 0.217 4.733 4.480 0.060 0.000 0.350 682 M C -0.599 175.741 176.300 0.068 0.000 1.253 682 M CA -0.444 54.959 55.300 0.170 0.000 0.856 682 M CB -0.200 32.638 32.600 0.396 0.000 1.356 682 M HN 0.754 nan 8.290 nan 0.000 0.510 683 E N 0.728 120.972 120.200 0.073 0.000 3.557 683 E HA -0.192 4.194 4.350 0.060 0.000 0.264 683 E C -0.434 176.167 176.600 0.001 0.000 0.847 683 E CA 0.803 57.224 56.400 0.035 0.000 0.966 683 E CB -0.730 29.013 29.700 0.071 0.000 0.905 683 E HN 0.252 nan 8.360 nan 0.000 0.567 684 N N 4.498 123.138 118.700 -0.100 0.000 2.918 684 N HA 0.168 4.944 4.740 0.060 0.000 0.247 684 N C -2.056 173.351 175.510 -0.172 0.000 1.117 684 N CA -1.734 51.199 53.050 -0.196 0.000 1.005 684 N CB 0.831 39.142 38.487 -0.293 0.000 1.297 684 N HN 0.380 nan 8.380 nan 0.000 0.513 685 P HA 0.215 nan 4.420 nan 0.000 0.269 685 P C 0.740 177.490 177.300 -0.917 0.000 1.478 685 P CA -0.080 62.742 63.100 -0.463 0.000 1.045 685 P CB 0.616 32.105 31.700 -0.352 0.000 1.512 686 G N 0.502 108.815 108.800 -0.811 0.000 3.107 686 G HA2 0.310 4.306 3.960 0.060 0.000 0.155 686 G HA3 0.310 4.306 3.960 0.060 0.000 0.155 686 G C 0.088 174.694 174.900 -0.489 0.000 1.875 686 G CA 0.105 44.292 45.100 -1.520 0.000 1.004 686 G HN 0.210 nan 8.290 nan 0.000 0.480 687 L N -2.581 118.615 121.223 -0.045 0.000 3.029 687 L HA 0.459 4.835 4.340 0.060 0.000 0.229 687 L C -1.172 175.758 176.870 0.101 0.000 1.325 687 L CA -0.869 53.901 54.840 -0.116 0.000 1.464 687 L CB 1.079 42.910 42.059 -0.381 0.000 1.664 687 L HN 0.717 nan 8.230 nan 0.000 0.483 688 W N -0.209 121.136 121.300 0.076 0.000 2.703 688 W HA 0.689 5.385 4.660 0.060 0.000 0.359 688 W C -0.581 175.949 176.519 0.018 0.000 1.168 688 W CA -1.345 56.031 57.345 0.052 0.000 1.177 688 W CB 0.042 29.518 29.460 0.027 0.000 1.434 688 W HN 0.186 nan 8.180 nan 0.000 0.618 689 I N 1.646 122.442 120.570 0.375 0.000 7.706 689 I HA -0.269 3.937 4.170 0.060 0.000 0.126 689 I C -0.675 175.492 176.117 0.082 0.000 1.832 689 I CA 0.139 61.547 61.300 0.180 0.000 2.069 689 I CB -1.392 36.720 38.000 0.187 0.000 3.675 689 I HN 0.783 nan 8.210 nan 0.000 0.179 690 L N 5.060 126.333 121.223 0.084 0.000 2.272 690 L HA 0.594 4.970 4.340 0.060 0.000 0.284 690 L C 1.203 178.127 176.870 0.089 0.000 1.045 690 L CA -0.269 54.622 54.840 0.084 0.000 0.842 690 L CB 1.133 43.234 42.059 0.070 0.000 1.224 690 L HN 0.626 nan 8.230 nan 0.000 0.430 691 G N 4.025 112.884 108.800 0.099 0.000 2.298 691 G HA2 -0.020 3.977 3.960 0.060 0.000 0.263 691 G HA3 -0.020 3.977 3.960 0.060 0.000 0.263 691 G C -0.100 174.985 174.900 0.308 0.000 1.229 691 G CA -0.300 44.924 45.100 0.207 0.000 0.976 691 G HN 0.741 nan 8.290 nan 0.000 0.459 692 C N 5.539 124.964 119.300 0.208 0.000 2.218 692 C HA 0.281 4.778 4.460 0.060 0.000 0.353 692 C C 0.851 175.980 174.990 0.232 0.000 1.070 692 C CA -1.150 58.016 59.018 0.247 0.000 1.497 692 C CB -2.168 25.657 27.740 0.142 0.000 1.951 692 C HN 0.791 nan 8.230 nan 0.000 0.493 693 H N 3.530 122.708 119.070 0.180 0.000 3.214 693 H HA -0.045 4.547 4.556 0.060 0.000 0.291 693 H C 1.110 176.397 175.328 -0.068 0.000 0.926 693 H CA 1.387 57.472 56.048 0.062 0.000 1.409 693 H CB 0.496 30.300 29.762 0.070 0.000 1.406 693 H HN 0.739 nan 8.280 nan 0.000 0.561 694 N N 0.445 119.081 118.700 -0.107 0.000 2.397 694 N HA -0.045 4.731 4.740 0.060 0.000 0.190 694 N C 0.122 175.466 175.510 -0.275 0.000 1.099 694 N CA 0.714 53.702 53.050 -0.103 0.000 0.876 694 N CB 0.486 38.924 38.487 -0.082 0.000 1.143 694 N HN 0.524 nan 8.380 nan 0.000 0.468 695 S N 0.546 116.065 115.700 -0.301 0.000 3.367 695 S HA -0.246 4.260 4.470 0.060 0.000 0.375 695 S C -1.300 172.988 174.600 -0.520 0.000 0.962 695 S CA 0.780 58.776 58.200 -0.340 0.000 1.229 695 S CB -1.448 61.710 63.200 -0.070 0.000 0.905 695 S HN 0.427 nan 8.310 nan 0.000 0.482 696 D N 0.331 120.359 120.400 -0.620 0.000 2.616 696 D HA 0.505 5.181 4.640 0.060 0.000 0.238 696 D C 0.723 176.365 176.300 -1.097 0.000 1.354 696 D CA -0.067 53.288 54.000 -1.074 0.000 0.970 696 D CB 0.429 40.224 40.800 -1.674 0.000 1.369 696 D HN 0.238 nan 8.370 nan 0.000 0.585 697 F N 0.836 120.747 119.950 -0.065 0.000 1.840 697 F HA -0.436 4.127 4.527 0.060 0.000 0.120 697 F C 2.014 177.804 175.800 -0.017 0.000 0.433 697 F CA 0.965 58.946 58.000 -0.032 0.000 0.567 697 F CB -0.740 38.254 39.000 -0.009 0.000 0.706 697 F HN 0.334 nan 8.300 nan 0.000 0.660 698 R N 0.658 121.482 120.500 0.541 0.000 2.140 698 R HA -0.242 4.134 4.340 0.060 0.000 0.250 698 R C 1.858 178.272 176.300 0.189 0.000 1.150 698 R CA 2.336 58.608 56.100 0.285 0.000 0.966 698 R CB -0.989 29.452 30.300 0.235 0.000 0.869 698 R HN 0.709 nan 8.270 nan 0.000 0.445 699 N N -0.074 118.790 118.700 0.274 0.000 2.111 699 N HA -0.265 4.511 4.740 0.060 0.000 0.197 699 N C 1.766 177.257 175.510 -0.030 0.000 1.011 699 N CA 1.097 54.189 53.050 0.069 0.000 0.880 699 N CB -0.160 38.430 38.487 0.173 0.000 1.031 699 N HN 0.230 nan 8.380 nan 0.000 0.444 700 R N 0.353 120.826 120.500 -0.045 0.000 2.205 700 R HA -0.119 4.257 4.340 0.060 0.000 0.221 700 R C 2.000 178.318 176.300 0.030 0.000 1.101 700 R CA 1.735 57.802 56.100 -0.054 0.000 0.869 700 R CB -0.945 29.298 30.300 -0.094 0.000 0.815 700 R HN 0.276 nan 8.270 nan 0.000 0.434 701 G N -0.126 108.701 108.800 0.045 0.000 3.279 701 G HA2 -0.029 3.968 3.960 0.060 0.000 0.230 701 G HA3 -0.029 3.968 3.960 0.060 0.000 0.230 701 G C 0.982 176.031 174.900 0.249 0.000 1.230 701 G CA -0.220 44.948 45.100 0.113 0.000 0.891 701 G HN 0.265 nan 8.290 nan 0.000 0.518 702 M N -0.478 119.232 119.600 0.183 0.000 2.615 702 M HA 0.242 4.758 4.480 0.060 0.000 0.262 702 M C 0.503 176.735 176.300 -0.113 0.000 1.198 702 M CA 0.912 56.294 55.300 0.138 0.000 1.165 702 M CB 1.127 33.669 32.600 -0.097 0.000 1.310 702 M HN 0.108 nan 8.290 nan 0.000 0.494 703 T N -0.620 113.787 114.554 -0.245 0.000 3.510 703 T HA 0.433 4.819 4.350 0.060 0.000 0.438 703 T C -0.947 173.590 174.700 -0.272 0.000 1.204 703 T CA -0.154 61.564 62.100 -0.636 0.000 1.043 703 T CB -0.277 67.932 68.868 -1.098 0.000 1.406 703 T HN 0.501 nan 8.240 nan 0.000 0.427 704 A N 5.093 127.855 122.820 -0.096 0.000 3.461 704 A HA 0.527 4.883 4.320 0.060 0.000 0.102 704 A C 0.178 177.790 177.584 0.047 0.000 1.325 704 A CA 0.568 52.580 52.037 -0.043 0.000 1.398 704 A CB -1.177 17.762 19.000 -0.103 0.000 1.167 704 A HN 1.786 nan 8.150 nan 0.000 0.527 705 L N -1.537 119.710 121.223 0.040 0.000 5.352 705 L HA -0.251 4.125 4.340 0.060 0.000 0.053 705 L C 0.770 177.696 176.870 0.094 0.000 2.872 705 L CA 2.386 57.274 54.840 0.081 0.000 1.575 705 L CB -2.470 39.667 42.059 0.131 0.000 2.871 705 L HN 1.831 nan 8.230 nan 0.000 0.934 706 L N -2.322 118.966 121.223 0.107 0.000 0.625 706 L HA -0.113 4.264 4.340 0.060 0.000 0.356 706 L C -0.170 176.740 176.870 0.067 0.000 0.948 706 L CA 0.891 55.786 54.840 0.091 0.000 1.223 706 L CB -1.094 41.021 42.059 0.094 0.000 0.081 706 L HN 0.953 nan 8.230 nan 0.000 0.097 707 K N -0.818 119.605 120.400 0.039 0.000 2.499 707 K HA 0.948 5.304 4.320 0.060 0.000 0.277 707 K C -1.333 175.271 176.600 0.006 0.000 1.025 707 K CA -0.809 55.496 56.287 0.030 0.000 0.900 707 K CB 2.456 34.977 32.500 0.036 0.000 1.494 707 K HN 0.275 nan 8.250 nan 0.000 0.442 708 V N 0.842 120.777 119.914 0.036 0.000 2.925 708 V HA 0.494 4.650 4.120 0.060 0.000 0.311 708 V C -0.470 175.697 176.094 0.121 0.000 1.104 708 V CA -0.715 61.611 62.300 0.043 0.000 0.954 708 V CB 2.238 34.051 31.823 -0.016 0.000 1.022 708 V HN 1.005 nan 8.190 nan 0.000 0.427 709 S N 1.907 117.676 115.700 0.115 0.000 2.607 709 S HA 0.686 5.192 4.470 0.060 0.000 0.272 709 S C 0.024 174.749 174.600 0.208 0.000 1.166 709 S CA -0.576 57.719 58.200 0.159 0.000 1.021 709 S CB 1.446 64.705 63.200 0.099 0.000 1.113 709 S HN 0.680 nan 8.310 nan 0.000 0.531 710 S N 0.306 116.148 115.700 0.237 0.000 2.777 710 S HA 0.288 4.794 4.470 0.060 0.000 0.140 710 S C 0.121 174.843 174.600 0.203 0.000 1.233 710 S CA -0.782 57.552 58.200 0.224 0.000 1.157 710 S CB -0.856 62.511 63.200 0.278 0.000 1.600 710 S HN 0.897 nan 8.310 nan 0.000 0.432 711 c N 0.804 119.478 118.600 0.125 0.000 2.946 711 c HA 0.785 5.391 4.570 0.060 0.000 0.257 711 c C 0.558 174.696 174.090 0.080 0.000 1.644 711 c CA -0.268 56.117 56.329 0.093 0.000 1.918 711 c CB -0.633 41.911 42.510 0.057 0.000 2.002 711 c HN 0.771 nan 8.230 nan 0.000 0.635 712 D N -2.102 118.331 120.400 0.055 0.000 2.842 712 D HA 0.414 5.090 4.640 0.060 0.000 0.248 712 D C -1.192 175.124 176.300 0.026 0.000 1.140 712 D CA -0.159 53.865 54.000 0.039 0.000 0.728 712 D CB 0.588 41.416 40.800 0.046 0.000 1.595 712 D HN 1.077 nan 8.370 nan 0.000 0.450 713 K N 1.837 122.246 120.400 0.015 0.000 6.247 713 K HA 0.017 4.373 4.320 0.060 0.000 0.784 713 K C -1.692 174.913 176.600 0.009 0.000 2.569 713 K CA 0.739 57.032 56.287 0.010 0.000 1.719 713 K CB -0.504 32.004 32.500 0.013 0.000 2.440 713 K HN 0.916 nan 8.250 nan 0.000 0.270 714 N N -0.418 118.285 118.700 0.007 0.000 3.367 714 N HA -0.004 4.773 4.740 0.060 0.000 0.269 714 N C -1.463 174.048 175.510 0.002 0.000 1.861 714 N CA 1.393 54.447 53.050 0.005 0.000 1.994 714 N CB -0.714 37.776 38.487 0.005 0.000 0.686 714 N HN 0.961 nan 8.380 nan 0.000 0.502 715 T N -1.189 113.367 114.554 0.004 0.000 2.774 715 T HA 0.727 5.113 4.350 0.060 0.000 0.325 715 T C 0.164 174.872 174.700 0.013 0.000 1.753 715 T CA 0.176 62.278 62.100 0.004 0.000 1.024 715 T CB 1.073 69.943 68.868 0.003 0.000 1.628 715 T HN 0.725 nan 8.240 nan 0.000 0.497 716 G N 0.962 109.772 108.800 0.017 0.000 3.193 716 G HA2 0.656 4.652 3.960 0.060 0.000 0.186 716 G HA3 0.656 4.652 3.960 0.060 0.000 0.186 716 G C -0.645 174.294 174.900 0.065 0.000 1.536 716 G CA 0.965 46.088 45.100 0.039 0.000 0.943 716 G HN 1.010 nan 8.290 nan 0.000 0.781 717 D N -2.726 117.717 120.400 0.071 0.000 4.015 717 D HA -0.029 4.647 4.640 0.060 0.000 0.201 717 D C -1.018 175.449 176.300 0.280 0.000 1.302 717 D CA 1.134 55.205 54.000 0.119 0.000 1.082 717 D CB -0.588 40.271 40.800 0.098 0.000 0.657 717 D HN 0.783 nan 8.370 nan 0.000 0.780 718 Y N -0.946 119.432 120.300 0.129 0.000 2.620 718 Y HA 0.402 4.989 4.550 0.060 0.000 0.331 718 Y C -1.886 174.124 175.900 0.183 0.000 1.173 718 Y CA -1.121 57.100 58.100 0.203 0.000 1.076 718 Y CB 0.770 39.397 38.460 0.280 0.000 1.336 718 Y HN 0.498 nan 8.280 nan 0.000 0.459 719 Y N 5.641 125.475 120.300 -0.776 0.000 2.584 719 Y HA 0.360 4.946 4.550 0.061 0.000 0.351 719 Y C 1.028 176.632 175.900 -0.493 0.000 1.030 719 Y CA 1.169 58.934 58.100 -0.559 0.000 1.332 719 Y CB 0.030 38.204 38.460 -0.476 0.000 1.148 719 Y HN 0.914 nan 8.280 nan 0.000 0.528 720 E N 1.804 121.701 120.200 -0.505 0.000 4.289 720 E HA -0.310 4.076 4.350 0.060 0.000 0.351 720 E C -0.565 175.953 176.600 -0.136 0.000 0.606 720 E CA 1.769 57.913 56.400 -0.426 0.000 1.464 720 E CB -0.978 28.287 29.700 -0.726 0.000 1.831 720 E HN 0.821 nan 8.360 nan 0.000 0.400 721 D N -1.873 118.556 120.400 0.048 0.000 2.989 721 D HA 0.504 5.180 4.640 0.060 0.000 0.284 721 D C -1.239 175.257 176.300 0.328 0.000 1.212 721 D CA 0.053 54.179 54.000 0.209 0.000 1.055 721 D CB 1.531 42.481 40.800 0.250 0.000 1.351 721 D HN -0.012 nan 8.370 nan 0.000 0.611 722 S N -0.839 114.990 115.700 0.216 0.000 2.501 722 S HA 0.462 4.968 4.470 0.060 0.000 0.301 722 S C -0.927 173.695 174.600 0.037 0.000 1.096 722 S CA -0.307 57.965 58.200 0.119 0.000 1.063 722 S CB 1.714 64.941 63.200 0.044 0.000 1.042 722 S HN 0.610 nan 8.310 nan 0.000 0.494 723 Y N 1.231 121.433 120.300 -0.163 0.000 2.731 723 Y HA 0.267 4.853 4.550 0.061 0.000 0.273 723 Y C -0.650 175.156 175.900 -0.157 0.000 1.065 723 Y CA -0.106 57.818 58.100 -0.293 0.000 1.118 723 Y CB -0.259 37.742 38.460 -0.765 0.000 1.392 723 Y HN 0.587 nan 8.280 nan 0.000 0.528 724 E N 3.851 123.532 120.200 -0.865 0.000 2.341 724 E HA 0.174 4.560 4.350 0.060 0.000 0.256 724 E C -0.901 175.466 176.600 -0.389 0.000 1.125 724 E CA 0.838 56.752 56.400 -0.809 0.000 0.939 724 E CB 0.298 29.727 29.700 -0.452 0.000 0.991 724 E HN 0.329 nan 8.360 nan 0.000 0.458 725 D N 0.000 120.202 120.400 -0.329 0.000 6.856 725 D HA 0.000 4.676 4.640 0.060 0.000 0.175 725 D CA 0.000 53.899 54.000 -0.168 0.000 0.868 725 D CB 0.000 40.731 40.800 -0.115 0.000 0.688 725 D HN 0.000 nan 8.370 nan 0.000 0.683