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 1umb_1_D DATA FIRST_RESID 2 DATA SEQUENCE ALMTMVQALN RALDEEMAKD PRVVVLGEDV GKRGGVFLVT EGLLQKYGPD DATA SEQUENCE RVMDTPLSEA AIVGAALGMA AHGLRPVAEI QFADYIFPGF DQLVSQVAKL DATA SEQUENCE RYRSGGQFTA PLVVRMPSGG GVRGGHHHSQ SPEAHFVHTA GLKVVAVSTP DATA SEQUENCE YDAKGLLKAA IRDEDPVVFL EPKRLYRSVK EEVPEEDYTL PIGKAALRRE DATA SEQUENCE GKDLTLICYG TVMPEVLQAA AELAKAGVSA EVLDLRTLMP WDYEAVMNSV DATA SEQUENCE AKTGRVVLVS DAPRHASFVS EVAATIAEDL LDMLLAPPIR VTGFDTPYPY DATA SEQUENCE AQDKLYLPTV TRILNAAKRA LDY 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.614 177.584 0.050 0.000 1.274 2 A CA 0.000 52.062 52.037 0.041 0.000 0.836 2 A CB 0.000 19.024 19.000 0.040 0.000 0.831 3 L N 1.555 122.804 121.223 0.043 0.000 2.371 3 L HA 0.766 5.106 4.340 0.000 0.000 0.272 3 L C 0.545 177.449 176.870 0.057 0.000 1.124 3 L CA 0.770 55.639 54.840 0.049 0.000 0.816 3 L CB 0.542 42.623 42.059 0.037 0.000 1.129 3 L HN 0.867 nan 8.230 nan 0.000 0.448 4 M N -0.182 119.461 119.600 0.070 0.000 2.644 4 M HA 0.635 5.115 4.480 0.000 0.000 0.273 4 M C -0.284 176.065 176.300 0.081 0.000 1.253 4 M CA -0.842 54.501 55.300 0.072 0.000 0.852 4 M CB 1.959 34.605 32.600 0.077 0.000 1.708 4 M HN 0.466 nan 8.290 nan 0.000 0.471 5 T N -1.652 112.949 114.554 0.078 0.000 2.770 5 T HA 0.326 4.676 4.350 0.000 0.000 0.281 5 T C 0.860 175.626 174.700 0.110 0.000 0.981 5 T CA -0.557 61.597 62.100 0.090 0.000 0.955 5 T CB 1.088 70.008 68.868 0.086 0.000 1.060 5 T HN 0.918 nan 8.240 nan 0.000 0.531 6 M N 0.302 119.984 119.600 0.136 0.000 2.132 6 M HA -0.063 4.417 4.480 0.000 0.000 0.263 6 M C 1.942 178.345 176.300 0.171 0.000 1.065 6 M CA 1.529 56.930 55.300 0.168 0.000 1.122 6 M CB -0.507 32.211 32.600 0.196 0.000 1.365 6 M HN 0.563 nan 8.290 nan 0.000 0.411 7 V N 1.088 121.089 119.914 0.145 0.000 2.282 7 V HA -0.337 3.783 4.120 0.000 0.000 0.249 7 V C 2.248 178.359 176.094 0.028 0.000 1.057 7 V CA 2.229 64.542 62.300 0.022 0.000 1.032 7 V CB -0.983 30.797 31.823 -0.071 0.000 0.645 7 V HN 0.599 nan 8.190 nan 0.000 0.447 8 Q N -0.441 119.386 119.800 0.046 0.000 2.124 8 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 8 Q C 2.407 178.438 176.000 0.051 0.000 0.977 8 Q CA 1.649 57.477 55.803 0.042 0.000 0.850 8 Q CB -0.400 28.367 28.738 0.049 0.000 0.901 8 Q HN 0.690 nan 8.270 nan 0.000 0.429 9 A N 0.921 123.786 122.820 0.075 0.000 1.898 9 A HA -0.143 4.178 4.320 0.000 0.000 0.216 9 A C 2.074 179.685 177.584 0.044 0.000 1.181 9 A CA 1.028 53.110 52.037 0.076 0.000 0.620 9 A CB -0.623 18.446 19.000 0.114 0.000 0.819 9 A HN 0.266 nan 8.150 nan 0.000 0.442 10 L N -0.154 121.107 121.223 0.062 0.000 2.017 10 L HA -0.206 4.134 4.340 0.000 0.000 0.208 10 L C 2.646 179.512 176.870 -0.007 0.000 1.073 10 L CA 1.565 56.428 54.840 0.037 0.000 0.745 10 L CB -0.672 41.444 42.059 0.095 0.000 0.894 10 L HN 0.565 nan 8.230 nan 0.000 0.432 11 N N 0.592 119.294 118.700 0.004 0.000 2.104 11 N HA -0.253 4.487 4.740 0.000 0.000 0.190 11 N C 2.074 177.584 175.510 0.000 0.000 1.024 11 N CA 1.475 54.524 53.050 -0.002 0.000 0.853 11 N CB 0.100 38.589 38.487 0.003 0.000 1.008 11 N HN 0.135 nan 8.380 nan 0.000 0.424 12 R N 0.910 121.412 120.500 0.003 0.000 2.081 12 R HA 0.027 4.367 4.340 0.000 0.000 0.235 12 R C 2.225 178.505 176.300 -0.033 0.000 1.131 12 R CA 1.660 57.761 56.100 0.001 0.000 0.960 12 R CB -0.819 29.489 30.300 0.013 0.000 0.856 12 R HN 0.283 nan 8.270 nan 0.000 0.436 13 A N 0.425 123.205 122.820 -0.066 0.000 1.908 13 A HA -0.136 4.184 4.320 0.000 0.000 0.218 13 A C 2.234 179.750 177.584 -0.113 0.000 1.181 13 A CA 1.600 53.564 52.037 -0.120 0.000 0.627 13 A CB -0.674 18.233 19.000 -0.154 0.000 0.818 13 A HN 0.354 nan 8.150 nan 0.000 0.445 14 L N -0.740 120.428 121.223 -0.093 0.000 2.017 14 L HA -0.182 4.158 4.340 0.000 0.000 0.208 14 L C 2.516 179.347 176.870 -0.066 0.000 1.073 14 L CA 1.637 56.420 54.840 -0.095 0.000 0.745 14 L CB -0.613 41.403 42.059 -0.072 0.000 0.894 14 L HN 0.399 nan 8.230 nan 0.000 0.432 15 D N 0.307 120.712 120.400 0.008 0.000 2.104 15 D HA -0.216 4.424 4.640 0.000 0.000 0.194 15 D C 2.027 178.365 176.300 0.065 0.000 0.994 15 D CA 1.491 55.557 54.000 0.111 0.000 0.830 15 D CB 0.122 40.990 40.800 0.114 0.000 0.959 15 D HN 0.340 nan 8.370 nan 0.000 0.452 16 E N -0.122 120.079 120.200 0.003 0.000 2.051 16 E HA -0.162 4.188 4.350 0.000 0.000 0.192 16 E C 2.116 178.684 176.600 -0.054 0.000 0.991 16 E CA 0.851 57.240 56.400 -0.018 0.000 0.799 16 E CB 0.064 29.735 29.700 -0.049 0.000 0.748 16 E HN 0.284 nan 8.360 nan 0.000 0.449 17 E N 0.247 120.390 120.200 -0.096 0.000 2.106 17 E HA -0.122 4.228 4.350 0.000 0.000 0.192 17 E C 2.019 178.526 176.600 -0.155 0.000 0.984 17 E CA 0.907 57.235 56.400 -0.120 0.000 0.806 17 E CB -0.129 29.488 29.700 -0.140 0.000 0.750 17 E HN 0.370 nan 8.360 nan 0.000 0.458 18 M N 0.090 119.552 119.600 -0.230 0.000 2.229 18 M HA -0.064 4.416 4.480 0.000 0.000 0.264 18 M C 2.261 178.351 176.300 -0.350 0.000 1.063 18 M CA 1.310 56.348 55.300 -0.437 0.000 1.114 18 M CB -0.170 31.906 32.600 -0.872 0.000 1.387 18 M HN 0.038 nan 8.290 nan 0.000 0.420 19 A N 0.444 123.203 122.820 -0.101 0.000 1.968 19 A HA -0.113 4.208 4.320 0.000 0.000 0.217 19 A C 2.077 179.668 177.584 0.011 0.000 1.169 19 A CA 1.345 53.430 52.037 0.080 0.000 0.638 19 A CB -0.312 18.777 19.000 0.148 0.000 0.812 19 A HN 0.406 nan 8.150 nan 0.000 0.446 20 K N -1.032 119.349 120.400 -0.031 0.000 2.167 20 K HA -0.020 4.300 4.320 0.000 0.000 0.203 20 K C -0.276 176.298 176.600 -0.044 0.000 1.052 20 K CA 0.904 57.172 56.287 -0.032 0.000 0.956 20 K CB 0.179 32.655 32.500 -0.041 0.000 0.735 20 K HN 0.336 nan 8.250 nan 0.000 0.451 21 D N -0.498 119.858 120.400 -0.074 0.000 2.542 21 D HA 0.167 4.807 4.640 0.000 0.000 0.252 21 D C -2.376 173.868 176.300 -0.094 0.000 1.222 21 D CA -2.374 51.582 54.000 -0.072 0.000 0.895 21 D CB 1.951 42.706 40.800 -0.075 0.000 1.207 21 D HN -0.263 nan 8.370 nan 0.000 0.558 22 P HA -0.011 nan 4.420 nan 0.000 0.222 22 P C 1.017 178.276 177.300 -0.068 0.000 1.147 22 P CA 0.776 63.839 63.100 -0.063 0.000 0.790 22 P CB 0.340 32.025 31.700 -0.025 0.000 0.780 23 R N -0.939 119.524 120.500 -0.061 0.000 2.189 23 R HA 0.036 4.376 4.340 0.000 0.000 0.218 23 R C 0.292 176.550 176.300 -0.071 0.000 1.074 23 R CA 0.287 56.357 56.100 -0.050 0.000 0.991 23 R CB -0.523 29.754 30.300 -0.039 0.000 0.883 23 R HN 0.080 nan 8.270 nan 0.000 0.457 24 V N 3.192 123.043 119.914 -0.106 0.000 2.446 24 V HA 0.073 4.193 4.120 0.000 0.000 0.276 24 V C 0.295 176.304 176.094 -0.143 0.000 1.030 24 V CA -0.160 62.063 62.300 -0.128 0.000 1.033 24 V CB 0.822 32.548 31.823 -0.163 0.000 0.993 24 V HN 0.010 nan 8.190 nan 0.000 0.477 25 V N 3.809 123.659 119.914 -0.106 0.000 2.914 25 V HA 0.820 4.940 4.120 0.000 0.000 0.314 25 V C -0.585 175.462 176.094 -0.079 0.000 1.084 25 V CA -0.806 61.440 62.300 -0.090 0.000 0.963 25 V CB 2.158 33.948 31.823 -0.056 0.000 1.025 25 V HN 0.366 nan 8.190 nan 0.000 0.432 26 V N 4.298 124.174 119.914 -0.063 0.000 2.495 26 V HA 0.739 4.859 4.120 0.000 0.000 0.298 26 V C -0.290 175.787 176.094 -0.029 0.000 1.031 26 V CA -0.356 61.915 62.300 -0.048 0.000 0.871 26 V CB 1.362 33.160 31.823 -0.042 0.000 0.988 26 V HN 1.081 nan 8.190 nan 0.000 0.432 27 L N 2.862 124.070 121.223 -0.025 0.000 2.466 27 L HA 1.146 5.487 4.340 0.000 0.000 0.258 27 L C -0.333 176.533 176.870 -0.007 0.000 0.973 27 L CA -0.259 54.572 54.840 -0.014 0.000 0.826 27 L CB 2.322 44.371 42.059 -0.016 0.000 1.372 27 L HN 0.867 nan 8.230 nan 0.000 0.409 28 G N 1.023 109.823 108.800 0.000 0.000 2.320 28 G HA2 0.203 4.163 3.960 0.000 0.000 0.297 28 G HA3 0.203 4.163 3.960 0.000 0.000 0.297 28 G C -1.876 173.032 174.900 0.012 0.000 1.344 28 G CA -0.952 44.154 45.100 0.010 0.000 0.851 28 G HN 0.776 nan 8.290 nan 0.000 0.567 29 E N 1.297 121.510 120.200 0.022 0.000 2.257 29 E HA 0.362 4.712 4.350 0.000 0.000 0.278 29 E C -0.350 176.258 176.600 0.013 0.000 1.049 29 E CA 0.200 56.611 56.400 0.020 0.000 0.876 29 E CB 0.491 30.210 29.700 0.033 0.000 1.035 29 E HN 0.475 nan 8.360 nan 0.000 0.419 30 D N 1.658 122.060 120.400 0.004 0.000 2.945 30 D HA -0.175 4.465 4.640 0.000 0.000 0.225 30 D C 0.958 177.253 176.300 -0.009 0.000 1.158 30 D CA 0.934 54.932 54.000 -0.004 0.000 0.805 30 D CB -1.512 39.283 40.800 -0.008 0.000 1.098 30 D HN 0.390 nan 8.370 nan 0.000 0.426 31 V N -3.165 116.746 119.914 -0.004 0.000 3.235 31 V HA 0.251 4.371 4.120 0.000 0.000 0.259 31 V C 1.987 178.079 176.094 -0.003 0.000 1.133 31 V CA 1.585 63.882 62.300 -0.005 0.000 1.128 31 V CB 0.297 32.118 31.823 -0.003 0.000 0.757 31 V HN 0.215 nan 8.190 nan 0.000 0.469 32 G N 0.315 109.114 108.800 -0.001 0.000 2.586 32 G HA2 0.028 3.988 3.960 0.000 0.000 0.199 32 G HA3 0.028 3.988 3.960 0.000 0.000 0.199 32 G C 1.369 176.268 174.900 -0.001 0.000 1.614 32 G CA 0.430 45.532 45.100 0.003 0.000 0.921 32 G HN 0.221 nan 8.290 nan 0.000 0.428 33 K N 0.177 120.575 120.400 -0.004 0.000 2.059 33 K HA -0.068 4.252 4.320 0.000 0.000 0.212 33 K C 2.545 179.138 176.600 -0.011 0.000 1.050 33 K CA 0.980 57.263 56.287 -0.007 0.000 0.927 33 K CB -0.340 32.156 32.500 -0.007 0.000 0.714 33 K HN 0.163 nan 8.250 nan 0.000 0.447 34 R N -0.670 119.821 120.500 -0.014 0.000 2.152 34 R HA -0.112 4.228 4.340 0.000 0.000 0.232 34 R C 1.157 177.442 176.300 -0.025 0.000 1.117 34 R CA 1.073 57.160 56.100 -0.021 0.000 0.981 34 R CB -0.161 30.124 30.300 -0.026 0.000 0.870 34 R HN 0.548 nan 8.270 nan 0.000 0.451 35 G N -0.227 108.561 108.800 -0.020 0.000 2.136 35 G HA2 -0.227 3.734 3.960 0.000 0.000 0.242 35 G HA3 -0.227 3.734 3.960 0.000 0.000 0.242 35 G C 0.323 175.205 174.900 -0.030 0.000 0.989 35 G CA 0.455 45.543 45.100 -0.020 0.000 0.682 35 G HN 0.792 nan 8.290 nan 0.000 0.522 36 G N -2.605 106.174 108.800 -0.035 0.000 2.785 36 G HA2 0.196 4.156 3.960 0.000 0.000 0.686 36 G HA3 0.196 4.156 3.960 0.000 0.000 0.686 36 G C 0.936 175.782 174.900 -0.090 0.000 1.155 36 G CA 0.625 45.699 45.100 -0.045 0.000 0.760 36 G HN 1.817 nan 8.290 nan 0.000 0.624 37 V N -1.128 118.701 119.914 -0.141 0.000 2.867 37 V HA 0.214 4.334 4.120 0.000 0.000 0.260 37 V C 1.776 177.554 176.094 -0.526 0.000 1.099 37 V CA 2.213 64.329 62.300 -0.308 0.000 1.122 37 V CB -0.631 30.973 31.823 -0.365 0.000 0.708 37 V HN 0.876 nan 8.190 nan 0.000 0.490 38 F N -0.296 119.554 119.950 -0.166 0.000 2.724 38 F HA 0.610 5.137 4.527 0.000 0.000 0.310 38 F C 1.022 176.651 175.800 -0.285 0.000 1.107 38 F CA -0.802 57.039 58.000 -0.266 0.000 1.218 38 F CB 0.350 39.050 39.000 -0.500 0.000 1.042 38 F HN -0.086 nan 8.300 nan 0.000 0.540 39 L N -1.187 119.995 121.223 -0.067 0.000 4.429 39 L HA -0.330 4.010 4.340 0.000 0.000 0.422 39 L C 1.186 178.012 176.870 -0.073 0.000 1.149 39 L CA -0.174 54.628 54.840 -0.063 0.000 0.972 39 L CB -2.170 39.860 42.059 -0.048 0.000 2.059 39 L HN 0.018 nan 8.230 nan 0.000 0.870 40 V N -0.483 119.372 119.914 -0.098 0.000 2.490 40 V HA -0.213 3.907 4.120 0.000 0.000 0.250 40 V C 2.155 178.227 176.094 -0.037 0.000 1.061 40 V CA 2.700 64.949 62.300 -0.085 0.000 1.064 40 V CB -0.459 31.315 31.823 -0.083 0.000 0.670 40 V HN 0.769 nan 8.190 nan 0.000 0.461 41 T N -2.266 112.272 114.554 -0.026 0.000 3.186 41 T HA 0.157 4.507 4.350 0.000 0.000 0.257 41 T C 0.513 175.213 174.700 -0.001 0.000 1.029 41 T CA -0.242 61.853 62.100 -0.008 0.000 0.916 41 T CB -0.275 68.589 68.868 -0.006 0.000 1.041 41 T HN 0.574 nan 8.240 nan 0.000 0.562 42 E N 1.006 121.200 120.200 -0.011 0.000 2.529 42 E HA 0.284 4.634 4.350 0.000 0.000 0.259 42 E C 1.459 178.059 176.600 -0.000 0.000 0.966 42 E CA 1.003 57.397 56.400 -0.009 0.000 0.937 42 E CB -0.483 29.207 29.700 -0.016 0.000 0.923 42 E HN 0.497 nan 8.360 nan 0.000 0.468 43 G N 3.936 112.734 108.800 -0.003 0.000 2.245 43 G HA2 -0.329 3.631 3.960 0.000 0.000 0.264 43 G HA3 -0.329 3.631 3.960 0.000 0.000 0.264 43 G C 0.826 175.725 174.900 -0.001 0.000 0.985 43 G CA 0.501 45.595 45.100 -0.010 0.000 0.625 43 G HN 0.550 nan 8.290 nan 0.000 0.536 44 L N -0.402 120.846 121.223 0.042 0.000 2.093 44 L HA 0.062 4.402 4.340 0.000 0.000 0.208 44 L C 2.758 179.699 176.870 0.119 0.000 1.085 44 L CA 1.504 56.420 54.840 0.128 0.000 0.755 44 L CB -0.484 41.665 42.059 0.150 0.000 0.904 44 L HN 0.362 nan 8.230 nan 0.000 0.435 45 L N 0.065 121.323 121.223 0.059 0.000 2.017 45 L HA -0.241 4.099 4.340 0.000 0.000 0.208 45 L C 2.609 179.487 176.870 0.013 0.000 1.073 45 L CA 1.776 56.643 54.840 0.045 0.000 0.745 45 L CB -0.735 41.337 42.059 0.022 0.000 0.894 45 L HN 0.276 nan 8.230 nan 0.000 0.432 46 Q N -0.426 119.365 119.800 -0.016 0.000 2.135 46 Q HA -0.300 4.040 4.340 0.000 0.000 0.204 46 Q C 2.298 178.244 176.000 -0.091 0.000 0.981 46 Q CA 2.276 58.053 55.803 -0.043 0.000 0.856 46 Q CB -0.131 28.580 28.738 -0.044 0.000 0.902 46 Q HN 0.619 nan 8.270 nan 0.000 0.425 47 K N -1.248 119.057 120.400 -0.158 0.000 2.137 47 K HA -0.094 4.226 4.320 0.000 0.000 0.202 47 K C 0.958 177.276 176.600 -0.470 0.000 1.052 47 K CA 0.874 56.943 56.287 -0.363 0.000 0.961 47 K CB 0.192 32.355 32.500 -0.562 0.000 0.741 47 K HN 0.227 nan 8.250 nan 0.000 0.452 48 Y N -0.333 119.957 120.300 -0.015 0.000 2.462 48 Y HA 0.311 4.862 4.550 0.000 0.000 0.253 48 Y C 0.707 176.599 175.900 -0.014 0.000 1.095 48 Y CA 0.284 58.374 58.100 -0.015 0.000 1.283 48 Y CB 1.255 39.704 38.460 -0.018 0.000 1.138 48 Y HN 0.231 nan 8.280 nan 0.000 0.522 49 G N 1.044 109.904 108.800 0.100 0.000 2.699 49 G HA2 -0.169 3.791 3.960 0.000 0.000 0.686 49 G HA3 -0.169 3.791 3.960 0.000 0.000 0.686 49 G C -1.990 172.942 174.900 0.054 0.000 1.301 49 G CA -0.502 44.633 45.100 0.059 0.000 0.816 49 G HN -0.010 nan 8.290 nan 0.000 0.595 50 P HA -0.004 nan 4.420 nan 0.000 0.225 50 P C 0.615 177.925 177.300 0.016 0.000 1.148 50 P CA 1.532 64.644 63.100 0.019 0.000 0.779 50 P CB 0.129 31.835 31.700 0.010 0.000 0.780 51 D N -0.994 119.418 120.400 0.020 0.000 2.340 51 D HA 0.033 4.673 4.640 0.000 0.000 0.220 51 D C 1.767 178.073 176.300 0.009 0.000 1.039 51 D CA 0.334 54.341 54.000 0.012 0.000 0.866 51 D CB 0.143 40.950 40.800 0.013 0.000 0.913 51 D HN 0.120 nan 8.370 nan 0.000 0.523 52 R N -0.597 119.915 120.500 0.021 0.000 2.412 52 R HA 0.226 4.566 4.340 0.000 0.000 0.212 52 R C -0.137 176.160 176.300 -0.004 0.000 0.878 52 R CA 0.241 56.342 56.100 0.001 0.000 1.022 52 R CB 1.523 31.838 30.300 0.025 0.000 1.265 52 R HN -0.081 nan 8.270 nan 0.000 0.620 53 V N 3.703 123.630 119.914 0.022 0.000 2.419 53 V HA 0.431 4.551 4.120 0.000 0.000 0.287 53 V C -0.337 175.764 176.094 0.010 0.000 1.017 53 V CA -0.652 61.658 62.300 0.017 0.000 0.844 53 V CB 1.519 33.368 31.823 0.042 0.000 1.011 53 V HN 0.124 nan 8.190 nan 0.000 0.429 54 M N 1.491 121.091 119.600 0.000 0.000 2.259 54 M HA 0.720 5.200 4.480 0.000 0.000 0.304 54 M C -1.275 175.023 176.300 -0.002 0.000 1.019 54 M CA -0.617 54.682 55.300 -0.001 0.000 0.922 54 M CB 2.069 34.667 32.600 -0.004 0.000 1.600 54 M HN 0.258 nan 8.290 nan 0.000 0.433 55 D N 3.664 124.063 120.400 -0.001 0.000 2.389 55 D HA 0.320 4.960 4.640 0.000 0.000 0.247 55 D C 0.118 176.417 176.300 -0.001 0.000 1.128 55 D CA 0.652 54.652 54.000 -0.001 0.000 0.884 55 D CB 1.680 42.479 40.800 -0.001 0.000 1.194 55 D HN 0.809 nan 8.370 nan 0.000 0.441 56 T N -0.805 113.749 114.554 0.001 0.000 2.940 56 T HA 0.694 5.044 4.350 0.000 0.000 0.288 56 T C -2.477 172.224 174.700 0.001 0.000 1.045 56 T CA -1.837 60.263 62.100 0.000 0.000 1.018 56 T CB 1.430 70.299 68.868 0.002 0.000 1.151 56 T HN -0.043 nan 8.240 nan 0.000 0.529 57 P HA 0.241 nan 4.420 nan 0.000 0.273 57 P C -0.449 176.852 177.300 0.003 0.000 1.250 57 P CA -0.702 62.398 63.100 -0.000 0.000 0.793 57 P CB 0.339 32.038 31.700 -0.001 0.000 1.011 58 L N 1.162 122.385 121.223 -0.001 0.000 2.391 58 L HA 0.248 4.588 4.340 0.000 0.000 0.249 58 L C -0.177 176.694 176.870 0.003 0.000 1.308 58 L CA 0.370 55.208 54.840 -0.003 0.000 1.209 58 L CB -0.888 41.161 42.059 -0.016 0.000 1.401 58 L HN 0.247 nan 8.230 nan 0.000 0.416 59 S N 0.958 116.667 115.700 0.014 0.000 2.706 59 S HA 0.256 4.726 4.470 0.000 0.000 0.270 59 S C 0.425 175.048 174.600 0.038 0.000 1.163 59 S CA -0.678 57.537 58.200 0.025 0.000 1.042 59 S CB 1.351 64.562 63.200 0.020 0.000 1.079 59 S HN 0.575 nan 8.310 nan 0.000 0.474 60 E N 3.029 123.265 120.200 0.060 0.000 2.208 60 E HA 0.115 4.465 4.350 0.000 0.000 0.193 60 E C 2.068 178.706 176.600 0.063 0.000 0.988 60 E CA 1.388 57.832 56.400 0.074 0.000 0.828 60 E CB -0.120 29.650 29.700 0.116 0.000 0.763 60 E HN 0.708 nan 8.360 nan 0.000 0.478 61 A N 0.927 123.785 122.820 0.063 0.000 1.898 61 A HA -0.015 4.305 4.320 0.000 0.000 0.216 61 A C 2.340 179.941 177.584 0.028 0.000 1.181 61 A CA 1.631 53.700 52.037 0.052 0.000 0.620 61 A CB -0.717 18.317 19.000 0.056 0.000 0.819 61 A HN 0.285 nan 8.150 nan 0.000 0.442 62 A N -0.059 122.775 122.820 0.024 0.000 1.898 62 A HA -0.041 4.279 4.320 0.000 0.000 0.216 62 A C 2.121 179.708 177.584 0.005 0.000 1.181 62 A CA 1.453 53.496 52.037 0.010 0.000 0.620 62 A CB -0.560 18.445 19.000 0.008 0.000 0.819 62 A HN 0.487 nan 8.150 nan 0.000 0.442 63 I N -0.559 120.018 120.570 0.012 0.000 2.113 63 I HA -0.209 3.961 4.170 0.000 0.000 0.238 63 I C 2.387 178.502 176.117 -0.003 0.000 1.070 63 I CA 1.316 62.620 61.300 0.006 0.000 1.332 63 I CB -0.401 37.609 38.000 0.017 0.000 1.044 63 I HN 0.153 nan 8.210 nan 0.000 0.402 64 V N 0.988 120.902 119.914 0.001 0.000 2.295 64 V HA -0.207 3.913 4.120 0.000 0.000 0.246 64 V C 2.554 178.636 176.094 -0.020 0.000 1.049 64 V CA 2.209 64.500 62.300 -0.015 0.000 1.024 64 V CB -1.465 30.349 31.823 -0.015 0.000 0.648 64 V HN 0.592 nan 8.190 nan 0.000 0.447 65 G N -0.483 108.311 108.800 -0.011 0.000 2.402 65 G HA2 -0.175 3.785 3.960 0.000 0.000 0.216 65 G HA3 -0.175 3.785 3.960 0.000 0.000 0.216 65 G C 1.766 176.653 174.900 -0.022 0.000 1.162 65 G CA 1.011 46.101 45.100 -0.017 0.000 0.777 65 G HN 0.603 nan 8.290 nan 0.000 0.539 66 A N 1.190 123.999 122.820 -0.018 0.000 1.902 66 A HA 0.289 4.609 4.320 0.000 0.000 0.217 66 A C 2.811 180.381 177.584 -0.023 0.000 1.181 66 A CA 2.164 54.187 52.037 -0.023 0.000 0.623 66 A CB -0.772 18.216 19.000 -0.020 0.000 0.818 66 A HN 0.778 nan 8.150 nan 0.000 0.443 67 A N -0.275 122.532 122.820 -0.022 0.000 1.940 67 A HA -0.090 4.230 4.320 0.000 0.000 0.219 67 A C 2.153 179.724 177.584 -0.021 0.000 1.176 67 A CA 1.569 53.592 52.037 -0.023 0.000 0.631 67 A CB -0.547 18.435 19.000 -0.029 0.000 0.814 67 A HN 0.522 nan 8.150 nan 0.000 0.446 68 L N -0.275 120.934 121.223 -0.024 0.000 2.046 68 L HA -0.123 4.217 4.340 0.000 0.000 0.208 68 L C 2.381 179.242 176.870 -0.015 0.000 1.077 68 L CA 2.388 57.215 54.840 -0.022 0.000 0.747 68 L CB -1.472 40.568 42.059 -0.030 0.000 0.896 68 L HN 0.413 nan 8.230 nan 0.000 0.432 69 G N -0.266 108.521 108.800 -0.022 0.000 2.418 69 G HA2 -0.291 3.670 3.960 0.000 0.000 0.217 69 G HA3 -0.291 3.670 3.960 0.000 0.000 0.217 69 G C 1.578 176.488 174.900 0.018 0.000 1.158 69 G CA 0.864 45.953 45.100 -0.019 0.000 0.771 69 G HN 0.357 nan 8.290 nan 0.000 0.545 70 M N 0.824 120.430 119.600 0.009 0.000 2.117 70 M HA 0.013 4.493 4.480 0.000 0.000 0.262 70 M C 3.050 179.385 176.300 0.059 0.000 1.065 70 M CA 1.458 56.777 55.300 0.031 0.000 1.114 70 M CB -0.246 32.356 32.600 0.004 0.000 1.361 70 M HN 0.296 nan 8.290 nan 0.000 0.408 71 A N 0.351 123.189 122.820 0.030 0.000 1.933 71 A HA -0.014 4.306 4.320 0.000 0.000 0.218 71 A C 2.360 179.975 177.584 0.051 0.000 1.175 71 A CA 1.839 53.892 52.037 0.026 0.000 0.628 71 A CB -0.877 18.126 19.000 0.006 0.000 0.814 71 A HN 0.498 nan 8.150 nan 0.000 0.444 72 A N -1.667 121.194 122.820 0.068 0.000 1.969 72 A HA -0.160 4.160 4.320 0.000 0.000 0.218 72 A C 2.121 179.790 177.584 0.141 0.000 1.169 72 A CA 1.633 53.735 52.037 0.109 0.000 0.635 72 A CB -0.742 18.299 19.000 0.068 0.000 0.810 72 A HN 0.751 nan 8.150 nan 0.000 0.445 73 H N -1.554 117.538 119.070 0.036 0.000 2.431 73 H HA 0.135 4.691 4.556 0.000 0.000 0.295 73 H C 1.500 176.844 175.328 0.026 0.000 1.038 73 H CA 1.868 57.938 56.048 0.037 0.000 1.360 73 H CB 0.385 30.155 29.762 0.013 0.000 1.433 73 H HN 0.456 nan 8.280 nan 0.000 0.536 74 G N 0.079 108.911 108.800 0.053 0.000 4.378 74 G HA2 0.051 4.011 3.960 0.000 0.000 0.214 74 G HA3 0.051 4.011 3.960 0.000 0.000 0.214 74 G C -0.030 174.886 174.900 0.027 0.000 0.740 74 G CA -0.216 44.877 45.100 -0.013 0.000 0.826 74 G HN 0.155 nan 8.290 nan 0.000 0.549 75 L N 0.693 121.949 121.223 0.054 0.000 2.448 75 L HA 0.689 5.030 4.340 0.000 0.000 0.258 75 L C 0.295 177.160 176.870 -0.008 0.000 1.104 75 L CA -1.151 53.699 54.840 0.016 0.000 0.800 75 L CB 0.831 42.901 42.059 0.018 0.000 1.241 75 L HN -0.129 nan 8.230 nan 0.000 0.472 76 R N 1.466 121.947 120.500 -0.031 0.000 2.587 76 R HA 0.308 4.649 4.340 0.000 0.000 0.283 76 R C -2.634 173.630 176.300 -0.059 0.000 1.472 76 R CA -1.690 54.382 56.100 -0.047 0.000 1.578 76 R CB 0.514 30.777 30.300 -0.062 0.000 1.130 76 R HN 0.287 nan 8.270 nan 0.000 0.602 77 P HA 0.130 nan 4.420 nan 0.000 0.276 77 P C -0.178 177.082 177.300 -0.067 0.000 1.230 77 P CA -0.262 62.806 63.100 -0.053 0.000 0.776 77 P CB 1.606 33.283 31.700 -0.037 0.000 0.888 78 V N 3.252 123.121 119.914 -0.074 0.000 2.284 78 V HA 0.434 4.554 4.120 0.000 0.000 0.274 78 V C 0.611 176.669 176.094 -0.061 0.000 1.023 78 V CA -0.681 61.568 62.300 -0.086 0.000 0.808 78 V CB 0.703 32.459 31.823 -0.112 0.000 1.035 78 V HN 0.714 nan 8.190 nan 0.000 0.445 79 A N 3.928 126.719 122.820 -0.049 0.000 2.304 79 A HA 0.726 5.047 4.320 0.000 0.000 0.301 79 A C -0.082 177.492 177.584 -0.017 0.000 1.132 79 A CA -0.418 51.601 52.037 -0.030 0.000 0.819 79 A CB 0.817 19.800 19.000 -0.028 0.000 1.094 79 A HN 0.776 nan 8.150 nan 0.000 0.492 80 E N 1.675 121.874 120.200 -0.001 0.000 2.199 80 E HA 0.497 4.847 4.350 0.000 0.000 0.269 80 E C -1.384 175.239 176.600 0.037 0.000 0.899 80 E CA -0.633 55.778 56.400 0.018 0.000 0.772 80 E CB 0.936 30.647 29.700 0.019 0.000 1.155 80 E HN 0.489 nan 8.360 nan 0.000 0.408 81 I N 4.522 125.124 120.570 0.054 0.000 2.362 81 I HA 0.066 4.236 4.170 0.000 0.000 0.289 81 I C 1.332 177.520 176.117 0.117 0.000 0.994 81 I CA -0.048 61.311 61.300 0.098 0.000 1.158 81 I CB 1.315 39.373 38.000 0.096 0.000 1.315 81 I HN 0.852 nan 8.210 nan 0.000 0.451 82 Q N 4.195 124.098 119.800 0.170 0.000 2.133 82 Q HA -0.122 4.218 4.340 0.000 0.000 0.208 82 Q C -0.622 175.336 176.000 -0.070 0.000 0.991 82 Q CA 2.041 57.920 55.803 0.127 0.000 0.867 82 Q CB 0.266 29.176 28.738 0.287 0.000 0.911 82 Q HN 0.533 nan 8.270 nan 0.000 0.417 83 F N -3.444 116.663 119.950 0.262 0.000 2.591 83 F HA 0.403 4.930 4.527 0.000 0.000 0.309 83 F C 0.469 176.251 175.800 -0.029 0.000 1.098 83 F CA -0.373 57.667 58.000 0.068 0.000 0.937 83 F CB 1.199 40.138 39.000 -0.102 0.000 1.250 83 F HN -0.158 nan 8.300 nan 0.000 0.447 84 A N 1.096 123.980 122.820 0.107 0.000 1.948 84 A HA -0.225 4.095 4.320 0.000 0.000 0.220 84 A C 1.554 179.087 177.584 -0.086 0.000 1.177 84 A CA 2.487 54.553 52.037 0.049 0.000 0.636 84 A CB -0.793 18.245 19.000 0.062 0.000 0.815 84 A HN 0.881 nan 8.150 nan 0.000 0.449 85 D N -1.490 118.816 120.400 -0.157 0.000 2.265 85 D HA -0.152 4.489 4.640 0.000 0.000 0.208 85 D C 0.603 176.799 176.300 -0.173 0.000 0.977 85 D CA 1.147 54.999 54.000 -0.247 0.000 0.871 85 D CB -0.325 40.235 40.800 -0.400 0.000 0.925 85 D HN 0.657 nan 8.370 nan 0.000 0.485 86 Y N -0.200 120.182 120.300 0.137 0.000 2.532 86 Y HA 0.270 4.820 4.550 0.000 0.000 0.283 86 Y C 1.441 177.362 175.900 0.034 0.000 1.181 86 Y CA -0.997 57.187 58.100 0.141 0.000 1.256 86 Y CB -0.367 38.221 38.460 0.214 0.000 1.112 86 Y HN -0.041 nan 8.280 nan 0.000 0.521 87 I N -0.796 119.740 120.570 -0.058 0.000 2.617 87 I HA -0.161 4.009 4.170 0.000 0.000 0.256 87 I C 1.609 177.785 176.117 0.097 0.000 1.167 87 I CA 1.127 62.422 61.300 -0.008 0.000 1.469 87 I CB -0.381 37.619 38.000 -0.000 0.000 1.098 87 I HN 0.008 nan 8.210 nan 0.000 0.436 88 F N 1.482 121.603 119.950 0.286 0.000 2.154 88 F HA -0.092 4.435 4.527 0.000 0.000 0.301 88 F C -0.229 175.698 175.800 0.211 0.000 1.087 88 F CA 1.190 59.307 58.000 0.196 0.000 1.274 88 F CB -2.718 36.307 39.000 0.041 0.000 1.009 88 F HN 0.199 nan 8.300 nan 0.000 0.485 89 P HA -0.041 nan 4.420 nan 0.000 0.222 89 P C 1.335 178.759 177.300 0.207 0.000 1.147 89 P CA 1.602 64.841 63.100 0.232 0.000 0.790 89 P CB -0.104 31.701 31.700 0.175 0.000 0.780 90 G N -2.566 106.367 108.800 0.221 0.000 3.690 90 G HA2 -0.021 3.939 3.960 0.000 0.000 0.283 90 G HA3 -0.021 3.939 3.960 0.000 0.000 0.283 90 G C 0.669 175.693 174.900 0.206 0.000 1.057 90 G CA -0.271 44.930 45.100 0.167 0.000 0.821 90 G HN 0.060 nan 8.290 nan 0.000 0.526 91 F N 1.198 121.235 119.950 0.146 0.000 2.134 91 F HA -0.068 4.459 4.527 0.000 0.000 0.299 91 F C 2.093 177.967 175.800 0.124 0.000 1.097 91 F CA 1.820 59.922 58.000 0.171 0.000 1.264 91 F CB 0.179 39.328 39.000 0.249 0.000 1.001 91 F HN 0.294 nan 8.300 nan 0.000 0.479 92 D N -0.871 119.644 120.400 0.191 0.000 2.144 92 D HA -0.178 4.462 4.640 0.000 0.000 0.199 92 D C 2.118 178.416 176.300 -0.003 0.000 0.984 92 D CA 1.064 55.111 54.000 0.079 0.000 0.834 92 D CB -0.053 40.812 40.800 0.107 0.000 0.955 92 D HN 0.164 nan 8.370 nan 0.000 0.465 93 Q N -0.198 119.609 119.800 0.011 0.000 2.096 93 Q HA -0.141 4.199 4.340 0.000 0.000 0.204 93 Q C 2.267 178.228 176.000 -0.065 0.000 0.982 93 Q CA 0.713 56.506 55.803 -0.016 0.000 0.850 93 Q CB -0.627 28.111 28.738 0.000 0.000 0.901 93 Q HN 0.365 nan 8.270 nan 0.000 0.422 94 L N 0.367 121.523 121.223 -0.112 0.000 2.005 94 L HA -0.136 4.204 4.340 0.000 0.000 0.207 94 L C 2.296 179.037 176.870 -0.214 0.000 1.072 94 L CA 1.692 56.422 54.840 -0.183 0.000 0.744 94 L CB -0.616 41.291 42.059 -0.252 0.000 0.895 94 L HN 0.165 nan 8.230 nan 0.000 0.433 95 V N -4.908 114.824 119.914 -0.303 0.000 2.649 95 V HA 0.030 4.150 4.120 0.000 0.000 0.248 95 V C 2.018 178.053 176.094 -0.098 0.000 1.054 95 V CA 1.540 63.704 62.300 -0.227 0.000 1.073 95 V CB -0.311 31.325 31.823 -0.313 0.000 0.699 95 V HN 0.380 nan 8.190 nan 0.000 0.463 96 S N -0.771 114.890 115.700 -0.066 0.000 2.456 96 S HA 0.100 4.570 4.470 0.000 0.000 0.224 96 S C 1.925 176.517 174.600 -0.013 0.000 1.035 96 S CA 0.566 58.755 58.200 -0.017 0.000 0.940 96 S CB 0.058 63.262 63.200 0.007 0.000 0.799 96 S HN 0.581 nan 8.310 nan 0.000 0.508 97 Q N 0.459 120.242 119.800 -0.028 0.000 2.389 97 Q HA 0.212 4.552 4.340 0.000 0.000 0.201 97 Q C 2.402 178.387 176.000 -0.025 0.000 0.956 97 Q CA 0.742 56.531 55.803 -0.024 0.000 0.871 97 Q CB -0.676 28.044 28.738 -0.029 0.000 0.990 97 Q HN 0.330 nan 8.270 nan 0.000 0.554 98 V N 1.749 121.637 119.914 -0.043 0.000 2.237 98 V HA -0.235 3.885 4.120 0.000 0.000 0.245 98 V C 2.427 178.502 176.094 -0.032 0.000 1.046 98 V CA 2.138 64.412 62.300 -0.042 0.000 1.007 98 V CB -1.200 30.582 31.823 -0.069 0.000 0.638 98 V HN 0.350 nan 8.190 nan 0.000 0.445 99 A N -0.275 122.516 122.820 -0.049 0.000 1.940 99 A HA -0.229 4.092 4.320 0.000 0.000 0.219 99 A C 2.138 179.718 177.584 -0.007 0.000 1.176 99 A CA 2.011 54.025 52.037 -0.039 0.000 0.631 99 A CB -0.373 18.591 19.000 -0.059 0.000 0.814 99 A HN 0.614 nan 8.150 nan 0.000 0.446 100 K N -0.955 119.453 120.400 0.013 0.000 2.374 100 K HA 0.236 4.556 4.320 0.000 0.000 0.196 100 K C 1.392 178.055 176.600 0.105 0.000 1.023 100 K CA -0.104 56.223 56.287 0.068 0.000 1.103 100 K CB 0.094 32.635 32.500 0.068 0.000 0.848 100 K HN 0.327 nan 8.250 nan 0.000 0.528 101 L N 2.050 123.316 121.223 0.072 0.000 1.970 101 L HA -0.186 4.154 4.340 0.000 0.000 0.212 101 L C 2.374 179.324 176.870 0.133 0.000 1.071 101 L CA 1.857 56.751 54.840 0.089 0.000 0.751 101 L CB -0.378 41.721 42.059 0.067 0.000 0.889 101 L HN 0.098 nan 8.230 nan 0.000 0.432 102 R N -2.111 118.464 120.500 0.124 0.000 2.073 102 R HA -0.256 4.084 4.340 0.000 0.000 0.234 102 R C 2.424 178.809 176.300 0.140 0.000 1.134 102 R CA 2.011 58.183 56.100 0.120 0.000 0.952 102 R CB -0.681 29.675 30.300 0.095 0.000 0.850 102 R HN 0.487 nan 8.270 nan 0.000 0.433 103 Y N 1.767 122.082 120.300 0.025 0.000 2.114 103 Y HA -0.248 4.302 4.550 0.000 0.000 0.284 103 Y C 2.497 178.413 175.900 0.027 0.000 1.143 103 Y CA 2.400 60.511 58.100 0.019 0.000 1.135 103 Y CB -0.241 38.226 38.460 0.011 0.000 0.980 103 Y HN 0.130 nan 8.280 nan 0.000 0.499 104 R N -0.213 120.367 120.500 0.133 0.000 2.189 104 R HA -0.066 4.275 4.340 0.000 0.000 0.223 104 R C 1.610 177.920 176.300 0.017 0.000 1.092 104 R CA 1.514 57.640 56.100 0.042 0.000 0.989 104 R CB -0.828 29.528 30.300 0.093 0.000 0.876 104 R HN 0.370 nan 8.270 nan 0.000 0.457 105 S N -0.760 114.977 115.700 0.062 0.000 2.597 105 S HA 0.243 4.713 4.470 0.000 0.000 0.224 105 S C 1.187 175.788 174.600 0.002 0.000 0.955 105 S CA -0.105 58.154 58.200 0.098 0.000 0.933 105 S CB 0.546 63.915 63.200 0.282 0.000 0.788 105 S HN 0.613 nan 8.310 nan 0.000 0.488 106 G N 0.868 109.629 108.800 -0.065 0.000 2.225 106 G HA2 0.020 3.980 3.960 0.000 0.000 0.267 106 G HA3 0.020 3.980 3.960 0.000 0.000 0.267 106 G C 1.083 175.942 174.900 -0.069 0.000 1.024 106 G CA 0.318 45.359 45.100 -0.097 0.000 0.784 106 G HN 1.898 nan 8.290 nan 0.000 0.507 107 G N -1.660 107.119 108.800 -0.036 0.000 2.176 107 G HA2 -0.323 3.638 3.960 0.000 0.000 0.253 107 G HA3 -0.323 3.638 3.960 0.000 0.000 0.253 107 G C 1.022 175.868 174.900 -0.091 0.000 0.979 107 G CA 1.288 46.367 45.100 -0.035 0.000 0.641 107 G HN 0.898 nan 8.290 nan 0.000 0.530 108 Q N -1.335 118.373 119.800 -0.154 0.000 2.172 108 Q HA 0.198 4.538 4.340 0.000 0.000 0.200 108 Q C 0.351 176.000 176.000 -0.585 0.000 0.964 108 Q CA 0.886 56.452 55.803 -0.395 0.000 0.855 108 Q CB 0.167 28.586 28.738 -0.531 0.000 0.918 108 Q HN 0.573 nan 8.270 nan 0.000 0.444 109 F N 0.100 120.045 119.950 -0.010 0.000 2.508 109 F HA 0.344 4.871 4.527 0.000 0.000 0.325 109 F C 0.323 176.122 175.800 -0.003 0.000 1.090 109 F CA -0.912 57.084 58.000 -0.006 0.000 0.945 109 F CB 1.911 40.911 39.000 -0.000 0.000 1.156 109 F HN -0.226 nan 8.300 nan 0.000 0.463 110 T N -0.937 113.722 114.554 0.175 0.000 2.916 110 T HA 0.831 5.181 4.350 0.000 0.000 0.292 110 T C -0.809 173.937 174.700 0.077 0.000 1.064 110 T CA -1.004 61.152 62.100 0.093 0.000 1.011 110 T CB 1.905 70.799 68.868 0.042 0.000 1.152 110 T HN 0.808 nan 8.240 nan 0.000 0.510 111 A N 2.623 125.469 122.820 0.043 0.000 3.064 111 A HA 0.570 4.891 4.320 0.000 0.000 0.339 111 A C -2.536 175.048 177.584 0.000 0.000 1.078 111 A CA -1.594 50.455 52.037 0.020 0.000 0.869 111 A CB 0.271 19.277 19.000 0.010 0.000 1.067 111 A HN 0.669 nan 8.150 nan 0.000 0.480 112 P HA 0.307 nan 4.420 nan 0.000 0.237 112 P C -0.834 176.448 177.300 -0.030 0.000 1.788 112 P CA 0.133 63.222 63.100 -0.018 0.000 1.061 112 P CB -0.323 31.366 31.700 -0.018 0.000 1.967 113 L N 0.710 121.911 121.223 -0.036 0.000 2.350 113 L HA 0.814 5.154 4.340 0.000 0.000 0.260 113 L C -0.954 175.880 176.870 -0.060 0.000 1.015 113 L CA -1.250 53.562 54.840 -0.048 0.000 0.821 113 L CB 1.707 43.741 42.059 -0.042 0.000 1.370 113 L HN -0.213 nan 8.230 nan 0.000 0.416 114 V N 1.396 121.267 119.914 -0.072 0.000 2.656 114 V HA 0.683 4.803 4.120 0.000 0.000 0.307 114 V C -0.656 175.396 176.094 -0.069 0.000 1.051 114 V CA -0.580 61.672 62.300 -0.078 0.000 0.893 114 V CB 2.086 33.835 31.823 -0.124 0.000 0.999 114 V HN 0.628 nan 8.190 nan 0.000 0.426 115 V N 5.658 125.536 119.914 -0.059 0.000 2.325 115 V HA 0.483 4.603 4.120 0.000 0.000 0.280 115 V C 0.124 176.216 176.094 -0.002 0.000 1.016 115 V CA -0.768 61.499 62.300 -0.056 0.000 0.818 115 V CB 1.213 32.969 31.823 -0.112 0.000 1.019 115 V HN 0.967 nan 8.190 nan 0.000 0.434 116 R N 4.969 125.488 120.500 0.032 0.000 2.536 116 R HA 0.958 5.298 4.340 0.000 0.000 0.279 116 R C -0.564 175.789 176.300 0.088 0.000 1.001 116 R CA -0.765 55.412 56.100 0.127 0.000 1.027 116 R CB 1.648 32.036 30.300 0.147 0.000 1.096 116 R HN 0.710 nan 8.270 nan 0.000 0.502 117 M N -1.173 118.488 119.600 0.101 0.000 2.426 117 M HA 0.448 4.928 4.480 0.000 0.000 0.289 117 M C -3.087 173.216 176.300 0.005 0.000 1.168 117 M CA -2.482 52.850 55.300 0.053 0.000 0.933 117 M CB 2.645 35.279 32.600 0.057 0.000 1.750 117 M HN 0.262 nan 8.290 nan 0.000 0.494 118 P HA 0.447 nan 4.420 nan 0.000 0.275 118 P C -0.935 176.284 177.300 -0.135 0.000 1.228 118 P CA -0.073 62.899 63.100 -0.213 0.000 0.786 118 P CB 1.308 32.794 31.700 -0.357 0.000 0.927 119 S N 0.302 115.897 115.700 -0.176 0.000 2.688 119 S HA 0.853 5.323 4.470 0.000 0.000 0.275 119 S C -0.212 174.321 174.600 -0.111 0.000 1.175 119 S CA -0.207 57.944 58.200 -0.081 0.000 0.818 119 S CB 0.976 64.156 63.200 -0.034 0.000 1.157 119 S HN 0.874 nan 8.310 nan 0.000 0.482 120 G N -0.770 107.983 108.800 -0.078 0.000 2.787 120 G HA2 0.389 4.349 3.960 0.000 0.000 0.685 120 G HA3 0.389 4.349 3.960 0.000 0.000 0.685 120 G C 0.221 175.025 174.900 -0.161 0.000 1.437 120 G CA -0.059 44.991 45.100 -0.083 0.000 0.872 120 G HN 1.657 nan 8.290 nan 0.000 0.566 121 G N -1.429 107.288 108.800 -0.137 0.000 2.882 121 G HA2 0.724 4.684 3.960 0.000 0.000 0.164 121 G HA3 0.724 4.684 3.960 0.000 0.000 0.164 121 G C 1.619 176.517 174.900 -0.004 0.000 1.429 121 G CA 1.134 46.102 45.100 -0.220 0.000 1.059 121 G HN 2.667 nan 8.290 nan 0.000 0.581 122 G N -2.378 106.483 108.800 0.101 0.000 2.162 122 G HA2 -0.070 3.890 3.960 0.000 0.000 0.260 122 G HA3 -0.070 3.890 3.960 0.000 0.000 0.260 122 G C 0.729 175.671 174.900 0.069 0.000 0.976 122 G CA 1.201 46.353 45.100 0.086 0.000 0.655 122 G HN 2.000 nan 8.290 nan 0.000 0.533 123 V N -4.051 115.904 119.914 0.069 0.000 3.199 123 V HA 0.563 4.683 4.120 0.000 0.000 0.331 123 V C 0.953 177.131 176.094 0.140 0.000 1.446 123 V CA 0.603 62.967 62.300 0.106 0.000 1.120 123 V CB -0.276 31.627 31.823 0.133 0.000 1.051 123 V HN 0.590 nan 8.190 nan 0.000 0.495 124 R N 0.545 121.117 120.500 0.120 0.000 3.333 124 R HA -0.164 4.176 4.340 0.000 0.000 0.256 124 R C 1.266 177.762 176.300 0.327 0.000 1.010 124 R CA 0.661 56.860 56.100 0.164 0.000 0.680 124 R CB -1.868 28.497 30.300 0.109 0.000 1.102 124 R HN 0.814 nan 8.270 nan 0.000 0.440 125 G N 0.011 108.917 108.800 0.176 0.000 2.880 125 G HA2 0.337 4.297 3.960 0.000 0.000 0.209 125 G HA3 0.337 4.297 3.960 0.000 0.000 0.209 125 G C 1.036 176.013 174.900 0.130 0.000 1.157 125 G CA 0.626 45.826 45.100 0.167 0.000 0.779 125 G HN 0.813 nan 8.290 nan 0.000 0.539 126 G N 0.083 109.040 108.800 0.262 0.000 2.569 126 G HA2 -0.342 3.618 3.960 0.000 0.000 0.259 126 G HA3 -0.342 3.618 3.960 0.000 0.000 0.259 126 G C 0.675 175.752 174.900 0.296 0.000 1.263 126 G CA 0.467 45.766 45.100 0.331 0.000 0.928 126 G HN 0.330 nan 8.290 nan 0.000 0.572 127 H N -0.116 119.006 119.070 0.087 0.000 2.352 127 H HA 0.032 4.588 4.556 0.000 0.000 0.299 127 H C 2.049 177.271 175.328 -0.178 0.000 1.097 127 H CA 2.206 58.273 56.048 0.032 0.000 1.311 127 H CB -0.213 29.647 29.762 0.164 0.000 1.377 127 H HN 0.615 nan 8.280 nan 0.000 0.504 128 H N -1.596 117.507 119.070 0.055 0.000 2.512 128 H HA 0.265 4.821 4.556 0.000 0.000 0.276 128 H C -0.013 175.208 175.328 -0.179 0.000 1.126 128 H CA -0.026 55.972 56.048 -0.083 0.000 1.060 128 H CB 0.229 30.003 29.762 0.019 0.000 1.646 128 H HN 0.467 nan 8.280 nan 0.000 0.571 129 H N -0.917 117.995 119.070 -0.264 0.000 2.750 129 H HA 0.292 4.849 4.556 0.000 0.000 0.239 129 H C 0.190 175.382 175.328 -0.227 0.000 1.210 129 H CA -0.023 55.804 56.048 -0.368 0.000 0.936 129 H CB 1.033 30.586 29.762 -0.350 0.000 2.074 129 H HN 0.177 nan 8.280 nan 0.000 0.622 130 S N -0.599 114.964 115.700 -0.228 0.000 2.391 130 S HA -0.001 4.469 4.470 0.000 0.000 0.275 130 S C 0.462 174.823 174.600 -0.398 0.000 1.032 130 S CA -0.417 57.468 58.200 -0.525 0.000 1.421 130 S CB 1.137 63.495 63.200 -1.404 0.000 1.176 130 S HN 0.297 nan 8.310 nan 0.000 0.615 131 Q N 1.706 121.380 119.800 -0.210 0.000 2.428 131 Q HA 0.284 4.624 4.340 0.000 0.000 0.276 131 Q C -0.672 175.327 176.000 -0.003 0.000 1.059 131 Q CA 0.512 56.281 55.803 -0.057 0.000 0.923 131 Q CB 0.339 29.060 28.738 -0.029 0.000 1.283 131 Q HN 0.122 nan 8.270 nan 0.000 0.447 132 S N 2.517 118.251 115.700 0.056 0.000 2.539 132 S HA 0.223 4.694 4.470 0.000 0.000 0.235 132 S C -2.119 172.509 174.600 0.047 0.000 1.326 132 S CA -0.861 57.375 58.200 0.060 0.000 1.183 132 S CB 1.144 64.394 63.200 0.085 0.000 1.073 132 S HN 0.501 nan 8.310 nan 0.000 0.480 133 P HA 0.091 nan 4.420 nan 0.000 0.258 133 P C 1.101 178.117 177.300 -0.475 0.000 1.416 133 P CA -0.093 62.967 63.100 -0.066 0.000 0.927 133 P CB 0.262 31.972 31.700 0.016 0.000 1.444 134 E N 0.851 120.882 120.200 -0.282 0.000 2.171 134 E HA -0.220 4.130 4.350 0.000 0.000 0.197 134 E C 1.675 178.139 176.600 -0.227 0.000 0.997 134 E CA 1.637 57.888 56.400 -0.247 0.000 0.810 134 E CB -1.226 28.443 29.700 -0.052 0.000 0.738 134 E HN 0.212 nan 8.360 nan 0.000 0.467 135 A N 2.161 124.877 122.820 -0.172 0.000 1.940 135 A HA -0.219 4.101 4.320 0.000 0.000 0.219 135 A C 2.067 179.612 177.584 -0.066 0.000 1.176 135 A CA 1.639 53.617 52.037 -0.098 0.000 0.631 135 A CB -0.938 17.967 19.000 -0.159 0.000 0.814 135 A HN 0.337 nan 8.150 nan 0.000 0.446 136 H N -1.391 117.632 119.070 -0.079 0.000 2.421 136 H HA -0.123 4.433 4.556 0.000 0.000 0.298 136 H C 1.809 177.318 175.328 0.302 0.000 1.087 136 H CA 1.769 57.900 56.048 0.138 0.000 1.330 136 H CB -0.318 29.548 29.762 0.173 0.000 1.388 136 H HN 0.602 nan 8.280 nan 0.000 0.526 137 F N -0.161 119.992 119.950 0.338 0.000 2.179 137 F HA -0.046 4.481 4.527 0.000 0.000 0.292 137 F C 2.681 178.550 175.800 0.116 0.000 1.089 137 F CA 0.117 58.223 58.000 0.176 0.000 1.295 137 F CB -1.239 37.818 39.000 0.095 0.000 1.041 137 F HN -0.132 nan 8.300 nan 0.000 0.487 138 V N -0.028 120.040 119.914 0.257 0.000 2.392 138 V HA -0.313 3.807 4.120 0.000 0.000 0.249 138 V C 2.343 178.578 176.094 0.235 0.000 1.059 138 V CA 2.312 64.720 62.300 0.180 0.000 1.051 138 V CB -0.944 30.953 31.823 0.123 0.000 0.658 138 V HN 0.388 nan 8.190 nan 0.000 0.455 139 H N 0.281 119.445 119.070 0.156 0.000 2.524 139 H HA -0.010 4.547 4.556 0.000 0.000 0.282 139 H C 0.790 176.199 175.328 0.136 0.000 1.016 139 H CA 0.981 57.115 56.048 0.143 0.000 1.270 139 H CB -0.191 29.657 29.762 0.144 0.000 1.394 139 H HN 0.395 nan 8.280 nan 0.000 0.568 140 T N 1.959 116.579 114.554 0.110 0.000 2.811 140 T HA 0.537 4.887 4.350 0.000 0.000 0.309 140 T C -0.052 174.639 174.700 -0.015 0.000 1.005 140 T CA -0.037 62.072 62.100 0.015 0.000 0.955 140 T CB 0.564 69.476 68.868 0.074 0.000 0.970 140 T HN 0.489 nan 8.240 nan 0.000 0.496 141 A N 2.389 125.162 122.820 -0.079 0.000 2.540 141 A HA 0.511 4.831 4.320 0.000 0.000 0.239 141 A C 1.566 179.099 177.584 -0.084 0.000 1.061 141 A CA 0.470 52.453 52.037 -0.090 0.000 0.758 141 A CB -0.553 18.350 19.000 -0.161 0.000 0.991 141 A HN 1.489 nan 8.150 nan 0.000 0.502 142 G N 0.790 109.554 108.800 -0.060 0.000 2.201 142 G HA2 -0.147 3.814 3.960 0.000 0.000 0.212 142 G HA3 -0.147 3.814 3.960 0.000 0.000 0.212 142 G C -0.107 174.778 174.900 -0.026 0.000 0.994 142 G CA 0.090 45.164 45.100 -0.043 0.000 0.644 142 G HN 0.893 nan 8.290 nan 0.000 0.508 143 L N 1.035 122.248 121.223 -0.017 0.000 2.333 143 L HA 0.545 4.886 4.340 0.000 0.000 0.280 143 L C 0.380 177.248 176.870 -0.003 0.000 1.004 143 L CA -0.892 53.936 54.840 -0.020 0.000 0.820 143 L CB 1.794 43.839 42.059 -0.022 0.000 1.247 143 L HN -0.033 nan 8.230 nan 0.000 0.416 144 K N 2.156 122.548 120.400 -0.013 0.000 2.144 144 K HA 0.618 4.938 4.320 0.000 0.000 0.270 144 K C -0.991 175.602 176.600 -0.012 0.000 1.005 144 K CA -0.533 55.752 56.287 -0.003 0.000 0.932 144 K CB 2.003 34.504 32.500 0.002 0.000 1.021 144 K HN 0.259 nan 8.250 nan 0.000 0.462 145 V N 2.855 122.756 119.914 -0.022 0.000 2.577 145 V HA 0.362 4.482 4.120 0.000 0.000 0.303 145 V C -0.749 175.286 176.094 -0.099 0.000 1.042 145 V CA -0.949 61.324 62.300 -0.046 0.000 0.872 145 V CB 1.848 33.647 31.823 -0.042 0.000 0.998 145 V HN 0.431 nan 8.190 nan 0.000 0.423 146 V N 3.100 122.954 119.914 -0.099 0.000 2.709 146 V HA 0.900 5.020 4.120 0.000 0.000 0.308 146 V C -0.052 175.848 176.094 -0.323 0.000 1.062 146 V CA -0.507 61.691 62.300 -0.171 0.000 0.901 146 V CB 2.058 33.845 31.823 -0.061 0.000 1.003 146 V HN 1.038 nan 8.190 nan 0.000 0.425 147 A N 4.202 126.842 122.820 -0.299 0.000 2.357 147 A HA 0.847 5.167 4.320 0.000 0.000 0.295 147 A C -0.581 176.874 177.584 -0.215 0.000 1.121 147 A CA -0.552 51.328 52.037 -0.262 0.000 0.742 147 A CB 1.487 20.445 19.000 -0.070 0.000 1.181 147 A HN 1.290 nan 8.150 nan 0.000 0.454 148 V N 1.081 120.806 119.914 -0.315 0.000 2.837 148 V HA 0.874 4.994 4.120 0.000 0.000 0.310 148 V C 0.601 176.643 176.094 -0.087 0.000 1.059 148 V CA 0.242 62.439 62.300 -0.171 0.000 1.004 148 V CB 1.567 33.285 31.823 -0.174 0.000 1.045 148 V HN 1.328 nan 8.190 nan 0.000 0.465 149 S N -0.495 115.193 115.700 -0.019 0.000 2.817 149 S HA 0.302 4.772 4.470 0.000 0.000 0.262 149 S C 0.466 175.081 174.600 0.025 0.000 1.051 149 S CA 0.369 58.564 58.200 -0.008 0.000 1.185 149 S CB -0.163 63.040 63.200 0.005 0.000 1.152 149 S HN 1.610 nan 8.310 nan 0.000 0.653 150 T N -1.521 113.069 114.554 0.061 0.000 2.900 150 T HA 0.638 4.988 4.350 0.000 0.000 0.303 150 T C -2.852 171.929 174.700 0.134 0.000 1.142 150 T CA -1.633 60.527 62.100 0.099 0.000 1.007 150 T CB 1.700 70.646 68.868 0.131 0.000 1.156 150 T HN -0.267 nan 8.240 nan 0.000 0.490 151 P HA -0.079 nan 4.420 nan 0.000 0.215 151 P C 1.046 178.481 177.300 0.224 0.000 1.153 151 P CA 0.751 63.952 63.100 0.169 0.000 0.853 151 P CB -0.146 31.646 31.700 0.154 0.000 0.788 152 Y N 1.056 121.433 120.300 0.129 0.000 2.128 152 Y HA -0.229 4.322 4.550 0.000 0.000 0.284 152 Y C 1.837 177.876 175.900 0.231 0.000 1.154 152 Y CA 1.785 59.993 58.100 0.181 0.000 1.149 152 Y CB -0.881 37.636 38.460 0.095 0.000 0.976 152 Y HN -0.077 nan 8.280 nan 0.000 0.505 153 D N -0.090 120.407 120.400 0.161 0.000 2.117 153 D HA -0.137 4.503 4.640 0.000 0.000 0.198 153 D C 2.320 178.676 176.300 0.094 0.000 0.982 153 D CA 1.291 55.337 54.000 0.078 0.000 0.828 153 D CB -0.583 40.286 40.800 0.115 0.000 0.967 153 D HN 0.467 nan 8.370 nan 0.000 0.464 154 A N 1.552 124.454 122.820 0.137 0.000 1.873 154 A HA -0.270 4.051 4.320 0.000 0.000 0.218 154 A C 2.124 179.797 177.584 0.148 0.000 1.193 154 A CA 2.193 54.360 52.037 0.216 0.000 0.629 154 A CB -0.578 18.538 19.000 0.192 0.000 0.826 154 A HN 0.208 nan 8.150 nan 0.000 0.447 155 K N -0.930 119.496 120.400 0.043 0.000 2.001 155 K HA -0.072 4.248 4.320 0.000 0.000 0.208 155 K C 2.095 178.541 176.600 -0.256 0.000 1.048 155 K CA 1.472 57.700 56.287 -0.099 0.000 0.932 155 K CB -0.631 31.809 32.500 -0.100 0.000 0.715 155 K HN 0.355 nan 8.250 nan 0.000 0.437 156 G N 1.302 109.929 108.800 -0.288 0.000 2.418 156 G HA2 -0.210 3.750 3.960 0.000 0.000 0.217 156 G HA3 -0.210 3.750 3.960 0.000 0.000 0.217 156 G C 1.491 176.314 174.900 -0.128 0.000 1.158 156 G CA 0.783 45.694 45.100 -0.315 0.000 0.771 156 G HN 0.242 nan 8.290 nan 0.000 0.545 157 L N -0.459 120.767 121.223 0.005 0.000 2.179 157 L HA 0.129 4.469 4.340 0.000 0.000 0.208 157 L C 2.572 179.482 176.870 0.067 0.000 1.096 157 L CA 0.045 54.952 54.840 0.112 0.000 0.779 157 L CB -0.226 41.979 42.059 0.243 0.000 0.922 157 L HN 0.198 nan 8.230 nan 0.000 0.443 158 L N 0.132 121.299 121.223 -0.092 0.000 2.093 158 L HA -0.159 4.181 4.340 0.000 0.000 0.208 158 L C 2.383 179.059 176.870 -0.324 0.000 1.085 158 L CA 1.778 56.298 54.840 -0.533 0.000 0.755 158 L CB -0.468 41.218 42.059 -0.620 0.000 0.904 158 L HN 0.070 nan 8.230 nan 0.000 0.435 159 K N -0.532 119.727 120.400 -0.235 0.000 2.057 159 K HA -0.068 4.252 4.320 0.000 0.000 0.207 159 K C 2.103 178.613 176.600 -0.151 0.000 1.049 159 K CA 1.295 57.460 56.287 -0.203 0.000 0.931 159 K CB -0.379 31.981 32.500 -0.234 0.000 0.714 159 K HN 0.451 nan 8.250 nan 0.000 0.440 160 A N 1.524 124.273 122.820 -0.117 0.000 1.902 160 A HA -0.115 4.206 4.320 0.000 0.000 0.217 160 A C 2.376 179.922 177.584 -0.064 0.000 1.181 160 A CA 1.813 53.809 52.037 -0.067 0.000 0.623 160 A CB -0.714 18.271 19.000 -0.025 0.000 0.818 160 A HN 0.328 nan 8.150 nan 0.000 0.443 161 A N 0.076 122.848 122.820 -0.080 0.000 1.877 161 A HA -0.107 4.213 4.320 0.000 0.000 0.216 161 A C 2.096 179.618 177.584 -0.104 0.000 1.186 161 A CA 1.562 53.553 52.037 -0.077 0.000 0.620 161 A CB -0.647 18.285 19.000 -0.112 0.000 0.822 161 A HN 0.500 nan 8.150 nan 0.000 0.443 162 I N -0.968 119.514 120.570 -0.146 0.000 2.361 162 I HA -0.258 3.912 4.170 0.000 0.000 0.251 162 I C 2.639 178.699 176.117 -0.094 0.000 1.133 162 I CA 1.297 62.518 61.300 -0.131 0.000 1.413 162 I CB -0.270 37.637 38.000 -0.156 0.000 1.073 162 I HN 0.305 nan 8.210 nan 0.000 0.424 163 R N -0.085 120.364 120.500 -0.084 0.000 2.200 163 R HA 0.001 4.341 4.340 0.000 0.000 0.208 163 R C 0.719 176.991 176.300 -0.047 0.000 1.033 163 R CA 0.144 56.207 56.100 -0.063 0.000 1.000 163 R CB -0.155 30.110 30.300 -0.059 0.000 0.906 163 R HN 0.237 nan 8.270 nan 0.000 0.462 164 D N 1.229 121.603 120.400 -0.044 0.000 2.424 164 D HA -0.050 4.590 4.640 0.000 0.000 0.244 164 D C 0.616 176.898 176.300 -0.029 0.000 1.134 164 D CA 0.311 54.293 54.000 -0.030 0.000 0.881 164 D CB 1.110 41.897 40.800 -0.022 0.000 1.191 164 D HN -0.006 nan 8.370 nan 0.000 0.445 165 E N 1.780 121.967 120.200 -0.021 0.000 2.371 165 E HA -0.012 4.338 4.350 0.000 0.000 0.194 165 E C -0.112 176.481 176.600 -0.012 0.000 1.012 165 E CA 0.454 56.843 56.400 -0.017 0.000 0.860 165 E CB 0.203 29.895 29.700 -0.013 0.000 0.811 165 E HN 0.519 nan 8.360 nan 0.000 0.502 166 D N 1.965 122.359 120.400 -0.011 0.000 2.304 166 D HA 0.174 4.814 4.640 0.000 0.000 0.247 166 D C -2.348 173.942 176.300 -0.017 0.000 1.089 166 D CA -1.700 52.295 54.000 -0.008 0.000 0.910 166 D CB 0.905 41.702 40.800 -0.005 0.000 1.199 166 D HN -0.130 nan 8.370 nan 0.000 0.426 167 P HA 0.036 nan 4.420 nan 0.000 0.267 167 P C -0.628 176.648 177.300 -0.040 0.000 1.205 167 P CA -0.064 63.014 63.100 -0.037 0.000 0.765 167 P CB 0.665 32.338 31.700 -0.044 0.000 0.828 168 V N 4.880 124.768 119.914 -0.042 0.000 2.531 168 V HA 0.240 4.361 4.120 0.000 0.000 0.301 168 V C -0.016 176.057 176.094 -0.035 0.000 1.034 168 V CA -0.747 61.540 62.300 -0.022 0.000 0.865 168 V CB 2.350 34.184 31.823 0.018 0.000 0.995 168 V HN 0.188 nan 8.190 nan 0.000 0.424 169 V N 5.316 125.189 119.914 -0.069 0.000 2.383 169 V HA 0.397 4.517 4.120 0.000 0.000 0.275 169 V C -0.564 175.547 176.094 0.027 0.000 1.036 169 V CA -0.300 61.921 62.300 -0.132 0.000 0.889 169 V CB 1.180 32.762 31.823 -0.402 0.000 0.985 169 V HN 0.706 nan 8.190 nan 0.000 0.459 170 F N 6.488 126.378 119.950 -0.100 0.000 2.375 170 F HA 0.656 5.183 4.527 0.000 0.000 0.361 170 F C -0.496 175.284 175.800 -0.033 0.000 1.117 170 F CA -0.645 57.321 58.000 -0.056 0.000 1.037 170 F CB 1.064 40.032 39.000 -0.053 0.000 1.192 170 F HN 0.291 nan 8.300 nan 0.000 0.452 171 L N 5.604 126.675 121.223 -0.253 0.000 2.275 171 L HA 0.403 4.743 4.340 0.000 0.000 0.288 171 L C -0.600 176.091 176.870 -0.298 0.000 1.046 171 L CA -0.165 54.575 54.840 -0.166 0.000 0.805 171 L CB 1.502 43.523 42.059 -0.064 0.000 1.193 171 L HN 0.503 nan 8.230 nan 0.000 0.426 172 E N 4.648 124.725 120.200 -0.205 0.000 2.141 172 E HA 0.304 4.654 4.350 0.000 0.000 0.259 172 E C -2.425 173.896 176.600 -0.465 0.000 0.883 172 E CA -1.984 54.239 56.400 -0.295 0.000 0.744 172 E CB 1.101 30.715 29.700 -0.142 0.000 1.150 172 E HN 0.292 nan 8.360 nan 0.000 0.420 173 P HA -0.110 nan 4.420 nan 0.000 0.260 173 P C 0.409 177.342 177.300 -0.611 0.000 1.207 173 P CA 0.191 63.072 63.100 -0.365 0.000 0.780 173 P CB 0.442 32.008 31.700 -0.224 0.000 0.789 174 K N 6.209 126.225 120.400 -0.640 0.000 2.152 174 K HA -0.213 4.107 4.320 0.000 0.000 0.206 174 K C 1.559 177.943 176.600 -0.360 0.000 1.048 174 K CA 1.224 57.040 56.287 -0.785 0.000 0.933 174 K CB -0.288 31.885 32.500 -0.544 0.000 0.721 174 K HN 0.307 nan 8.250 nan 0.000 0.447 175 R N 1.248 121.627 120.500 -0.201 0.000 2.237 175 R HA -0.034 4.306 4.340 0.000 0.000 0.219 175 R C 1.546 177.809 176.300 -0.061 0.000 1.080 175 R CA 1.091 57.150 56.100 -0.069 0.000 0.995 175 R CB -0.414 29.862 30.300 -0.040 0.000 0.875 175 R HN 0.271 nan 8.270 nan 0.000 0.462 176 L N -0.255 120.883 121.223 -0.141 0.000 2.640 176 L HA 0.173 4.513 4.340 0.000 0.000 0.230 176 L C 1.134 178.000 176.870 -0.008 0.000 1.123 176 L CA -0.304 54.490 54.840 -0.076 0.000 0.900 176 L CB -0.155 41.845 42.059 -0.098 0.000 1.146 176 L HN -0.012 nan 8.230 nan 0.000 0.484 177 Y N 1.312 121.575 120.300 -0.061 0.000 2.207 177 Y HA -0.174 4.377 4.550 0.000 0.000 0.287 177 Y C 1.980 177.886 175.900 0.009 0.000 1.156 177 Y CA 1.252 59.324 58.100 -0.047 0.000 1.182 177 Y CB -0.049 38.352 38.460 -0.098 0.000 0.979 177 Y HN 0.120 nan 8.280 nan 0.000 0.521 178 R N -1.371 119.243 120.500 0.190 0.000 2.569 178 R HA 0.130 4.470 4.340 0.000 0.000 0.422 178 R C 1.569 177.924 176.300 0.092 0.000 0.980 178 R CA 0.690 56.866 56.100 0.127 0.000 1.164 178 R CB 0.203 30.575 30.300 0.120 0.000 1.520 178 R HN 0.172 nan 8.270 nan 0.000 0.567 179 S N -0.618 115.129 115.700 0.079 0.000 2.474 179 S HA 0.015 4.485 4.470 0.000 0.000 0.235 179 S C 0.812 175.441 174.600 0.048 0.000 0.997 179 S CA 0.260 58.493 58.200 0.055 0.000 0.949 179 S CB 0.320 63.542 63.200 0.036 0.000 0.766 179 S HN 0.092 nan 8.310 nan 0.000 0.517 180 V N 0.324 120.270 119.914 0.055 0.000 3.098 180 V HA 0.417 4.537 4.120 0.000 0.000 0.294 180 V C -2.085 174.043 176.094 0.057 0.000 1.351 180 V CA -1.048 61.281 62.300 0.049 0.000 0.999 180 V CB 2.255 34.103 31.823 0.040 0.000 1.104 180 V HN 0.303 nan 8.190 nan 0.000 0.438 181 K N 4.870 125.300 120.400 0.050 0.000 2.334 181 K HA 0.536 4.856 4.320 0.000 0.000 0.265 181 K C -0.579 176.051 176.600 0.049 0.000 1.039 181 K CA -0.368 55.951 56.287 0.054 0.000 0.920 181 K CB 1.936 34.463 32.500 0.046 0.000 1.160 181 K HN 0.753 nan 8.250 nan 0.000 0.451 182 E N 2.371 122.609 120.200 0.062 0.000 2.235 182 E HA 0.102 4.452 4.350 0.000 0.000 0.265 182 E C -0.926 175.712 176.600 0.063 0.000 0.940 182 E CA -0.813 55.620 56.400 0.054 0.000 0.819 182 E CB 1.312 31.051 29.700 0.066 0.000 1.206 182 E HN 0.381 nan 8.360 nan 0.000 0.409 183 E N 1.732 121.952 120.200 0.033 0.000 2.415 183 E HA 0.138 4.488 4.350 0.000 0.000 0.260 183 E C -1.550 175.105 176.600 0.090 0.000 1.016 183 E CA -0.003 56.417 56.400 0.033 0.000 0.924 183 E CB 0.688 30.374 29.700 -0.023 0.000 0.961 183 E HN 0.219 nan 8.360 nan 0.000 0.459 184 V N 8.062 128.062 119.914 0.144 0.000 2.419 184 V HA 0.321 4.441 4.120 0.000 0.000 0.287 184 V C -2.217 174.018 176.094 0.234 0.000 1.017 184 V CA -1.914 60.544 62.300 0.264 0.000 0.844 184 V CB 1.659 33.637 31.823 0.258 0.000 1.011 184 V HN 0.768 nan 8.190 nan 0.000 0.429 185 P HA 0.070 nan 4.420 nan 0.000 0.266 185 P C 0.577 178.036 177.300 0.264 0.000 1.195 185 P CA 0.180 63.402 63.100 0.205 0.000 0.768 185 P CB 0.961 32.744 31.700 0.138 0.000 0.838 186 E N 2.593 122.891 120.200 0.164 0.000 2.371 186 E HA -0.098 4.252 4.350 0.000 0.000 0.194 186 E C 0.184 176.862 176.600 0.129 0.000 1.012 186 E CA 0.410 56.886 56.400 0.127 0.000 0.860 186 E CB -0.313 29.437 29.700 0.082 0.000 0.811 186 E HN 0.573 nan 8.360 nan 0.000 0.502 187 E N 0.292 120.588 120.200 0.159 0.000 2.418 187 E HA -0.019 4.331 4.350 0.000 0.000 0.261 187 E C -0.508 176.204 176.600 0.186 0.000 1.070 187 E CA -0.149 56.340 56.400 0.148 0.000 0.931 187 E CB 0.405 30.189 29.700 0.141 0.000 0.954 187 E HN -0.062 nan 8.360 nan 0.000 0.439 188 D N 1.541 122.005 120.400 0.107 0.000 2.358 188 D HA 0.120 4.760 4.640 0.000 0.000 0.258 188 D C -1.396 174.976 176.300 0.119 0.000 1.223 188 D CA 0.205 54.233 54.000 0.046 0.000 0.886 188 D CB 0.087 40.896 40.800 0.014 0.000 1.120 188 D HN 0.435 nan 8.370 nan 0.000 0.482 189 Y N 0.349 120.644 120.300 -0.009 0.000 2.571 189 Y HA 0.629 5.179 4.550 0.000 0.000 0.341 189 Y C -1.000 174.870 175.900 -0.050 0.000 1.076 189 Y CA -1.118 56.974 58.100 -0.014 0.000 1.029 189 Y CB 0.837 39.303 38.460 0.010 0.000 1.308 189 Y HN 0.235 nan 8.280 nan 0.000 0.461 190 T N 1.018 115.600 114.554 0.047 0.000 2.907 190 T HA 0.828 5.178 4.350 0.000 0.000 0.290 190 T C -1.249 173.505 174.700 0.090 0.000 1.066 190 T CA -0.948 61.123 62.100 -0.049 0.000 1.012 190 T CB 1.868 70.709 68.868 -0.045 0.000 1.184 190 T HN 0.837 nan 8.240 nan 0.000 0.522 191 L N 1.383 122.627 121.223 0.036 0.000 2.341 191 L HA 0.615 4.955 4.340 0.000 0.000 0.267 191 L C -2.286 174.613 176.870 0.048 0.000 1.009 191 L CA -2.682 52.197 54.840 0.065 0.000 0.819 191 L CB 2.639 44.729 42.059 0.052 0.000 1.323 191 L HN 0.568 nan 8.230 nan 0.000 0.425 192 P HA 0.216 nan 4.420 nan 0.000 0.282 192 P C -0.618 176.711 177.300 0.048 0.000 1.262 192 P CA -0.045 63.083 63.100 0.046 0.000 0.773 192 P CB 0.816 32.544 31.700 0.048 0.000 0.879 193 I N 2.425 123.018 120.570 0.040 0.000 2.529 193 I HA 0.250 4.420 4.170 0.000 0.000 0.284 193 I C 1.549 177.689 176.117 0.038 0.000 1.082 193 I CA 0.840 62.165 61.300 0.042 0.000 1.406 193 I CB 0.318 38.340 38.000 0.037 0.000 1.405 193 I HN 0.738 nan 8.210 nan 0.000 0.548 194 G N 4.268 113.095 108.800 0.046 0.000 2.179 194 G HA2 -0.204 3.756 3.960 0.000 0.000 0.220 194 G HA3 -0.204 3.756 3.960 0.000 0.000 0.220 194 G C -0.091 174.849 174.900 0.066 0.000 0.990 194 G CA -0.484 44.647 45.100 0.051 0.000 0.646 194 G HN 0.479 nan 8.290 nan 0.000 0.517 195 K N 0.729 121.171 120.400 0.070 0.000 2.345 195 K HA 0.826 5.146 4.320 0.000 0.000 0.255 195 K C 0.465 177.120 176.600 0.091 0.000 0.934 195 K CA 0.385 56.719 56.287 0.078 0.000 0.801 195 K CB 1.707 34.247 32.500 0.066 0.000 1.137 195 K HN 0.626 nan 8.250 nan 0.000 0.424 196 A N 1.565 124.448 122.820 0.105 0.000 2.296 196 A HA 0.765 5.085 4.320 0.000 0.000 0.264 196 A C -0.660 176.979 177.584 0.092 0.000 1.097 196 A CA -0.227 51.875 52.037 0.109 0.000 0.811 196 A CB 0.523 19.598 19.000 0.126 0.000 1.072 196 A HN 0.678 nan 8.150 nan 0.000 0.495 197 A N 0.731 123.605 122.820 0.090 0.000 2.330 197 A HA 0.571 4.891 4.320 0.000 0.000 0.313 197 A C -0.622 177.002 177.584 0.068 0.000 1.124 197 A CA -0.495 51.592 52.037 0.083 0.000 0.774 197 A CB 0.795 19.852 19.000 0.096 0.000 1.198 197 A HN 0.911 nan 8.150 nan 0.000 0.465 198 L N 4.117 125.373 121.223 0.055 0.000 2.342 198 L HA 0.257 4.597 4.340 0.000 0.000 0.285 198 L C 0.812 177.702 176.870 0.033 0.000 1.095 198 L CA 0.046 54.910 54.840 0.040 0.000 0.843 198 L CB 0.412 42.490 42.059 0.032 0.000 1.201 198 L HN 0.827 nan 8.230 nan 0.000 0.445 199 R N 3.686 124.204 120.500 0.030 0.000 2.119 199 R HA 0.088 4.428 4.340 0.000 0.000 0.222 199 R C 0.487 176.794 176.300 0.011 0.000 1.088 199 R CA 0.492 56.605 56.100 0.022 0.000 0.984 199 R CB 0.135 30.449 30.300 0.022 0.000 0.884 199 R HN 0.548 nan 8.270 nan 0.000 0.447 200 R N 0.870 121.376 120.500 0.010 0.000 2.536 200 R HA 0.164 4.504 4.340 0.000 0.000 0.269 200 R C -1.373 174.929 176.300 0.004 0.000 1.113 200 R CA -0.289 55.814 56.100 0.004 0.000 0.948 200 R CB 1.644 31.945 30.300 0.001 0.000 1.237 200 R HN -0.059 nan 8.270 nan 0.000 0.441 201 E N 1.411 121.612 120.200 0.003 0.000 2.301 201 E HA 0.509 4.859 4.350 0.000 0.000 0.275 201 E C -0.231 176.369 176.600 0.000 0.000 1.030 201 E CA -0.345 56.056 56.400 0.003 0.000 0.852 201 E CB 1.780 31.481 29.700 0.003 0.000 1.060 201 E HN 0.730 nan 8.360 nan 0.000 0.401 202 G N 0.688 109.488 108.800 -0.000 0.000 2.649 202 G HA2 0.331 4.291 3.960 0.000 0.000 0.290 202 G HA3 0.331 4.291 3.960 0.000 0.000 0.290 202 G C -0.492 174.406 174.900 -0.003 0.000 1.426 202 G CA -0.689 44.409 45.100 -0.002 0.000 0.794 202 G HN 0.519 nan 8.290 nan 0.000 0.483 203 K N -1.495 118.903 120.400 -0.003 0.000 2.517 203 K HA 0.287 4.607 4.320 0.000 0.000 0.210 203 K C -0.328 176.269 176.600 -0.004 0.000 1.166 203 K CA -0.165 56.121 56.287 -0.003 0.000 1.030 203 K CB 1.105 33.604 32.500 -0.001 0.000 0.974 203 K HN 0.236 nan 8.250 nan 0.000 0.585 204 D N 1.039 121.436 120.400 -0.004 0.000 2.338 204 D HA 0.167 4.807 4.640 0.000 0.000 0.208 204 D C 0.210 176.506 176.300 -0.008 0.000 0.997 204 D CA 0.343 54.340 54.000 -0.004 0.000 0.880 204 D CB 1.160 41.958 40.800 -0.003 0.000 0.980 204 D HN 0.149 nan 8.370 nan 0.000 0.509 205 L N 0.357 121.574 121.223 -0.011 0.000 2.505 205 L HA 0.274 4.614 4.340 0.000 0.000 0.259 205 L C -1.472 175.386 176.870 -0.020 0.000 0.952 205 L CA -0.241 54.589 54.840 -0.018 0.000 0.840 205 L CB 2.548 44.596 42.059 -0.018 0.000 1.358 205 L HN -0.291 nan 8.230 nan 0.000 0.409 206 T N 5.084 119.622 114.554 -0.026 0.000 2.767 206 T HA 0.521 4.872 4.350 0.000 0.000 0.284 206 T C -0.321 174.359 174.700 -0.033 0.000 0.973 206 T CA -0.234 61.851 62.100 -0.026 0.000 0.996 206 T CB 0.914 69.765 68.868 -0.028 0.000 0.927 206 T HN 0.332 nan 8.240 nan 0.000 0.456 207 L N 4.836 126.043 121.223 -0.026 0.000 2.301 207 L HA 0.515 4.855 4.340 0.000 0.000 0.278 207 L C -0.267 176.589 176.870 -0.023 0.000 1.022 207 L CA -0.608 54.212 54.840 -0.033 0.000 0.854 207 L CB 0.775 42.815 42.059 -0.031 0.000 1.226 207 L HN 0.518 nan 8.230 nan 0.000 0.429 208 I N 3.432 123.982 120.570 -0.033 0.000 2.371 208 I HA 0.379 4.550 4.170 0.000 0.000 0.290 208 I C 0.240 176.355 176.117 -0.003 0.000 1.028 208 I CA -0.226 61.067 61.300 -0.011 0.000 1.345 208 I CB 0.844 38.817 38.000 -0.045 0.000 1.407 208 I HN 0.720 nan 8.210 nan 0.000 0.501 209 C N 4.593 123.925 119.300 0.054 0.000 3.272 209 C HA 0.857 5.317 4.460 0.000 0.000 0.363 209 C C -1.201 173.893 174.990 0.174 0.000 1.514 209 C CA -0.944 58.087 59.018 0.021 0.000 1.185 209 C CB 1.560 29.261 27.740 -0.064 0.000 1.716 209 C HN 0.878 nan 8.230 nan 0.000 0.440 210 Y N -1.933 118.367 120.300 -0.000 0.000 2.810 210 Y HA 0.646 5.196 4.550 0.000 0.000 0.355 210 Y C 0.492 176.374 175.900 -0.030 0.000 1.211 210 Y CA 0.169 58.266 58.100 -0.006 0.000 1.112 210 Y CB -0.112 38.354 38.460 0.010 0.000 1.383 210 Y HN 2.551 nan 8.280 nan 0.000 0.458 211 G N 1.186 110.065 108.800 0.130 0.000 2.672 211 G HA2 -0.390 3.570 3.960 0.000 0.000 0.324 211 G HA3 -0.390 3.570 3.960 0.000 0.000 0.324 211 G C 0.919 175.764 174.900 -0.092 0.000 1.286 211 G CA 1.801 46.910 45.100 0.015 0.000 1.004 211 G HN 1.458 nan 8.290 nan 0.000 0.548 212 T N 0.929 115.413 114.554 -0.117 0.000 2.680 212 T HA -0.178 4.172 4.350 0.000 0.000 0.268 212 T C 2.527 177.164 174.700 -0.105 0.000 1.033 212 T CA 3.892 65.927 62.100 -0.108 0.000 1.152 212 T CB -0.715 68.103 68.868 -0.084 0.000 0.859 212 T HN 1.651 nan 8.240 nan 0.000 0.452 213 V N -1.200 118.622 119.914 -0.154 0.000 3.573 213 V HA 0.076 4.196 4.120 0.000 0.000 0.270 213 V C 2.070 178.104 176.094 -0.100 0.000 1.221 213 V CA 0.432 62.654 62.300 -0.130 0.000 1.163 213 V CB -0.894 30.822 31.823 -0.178 0.000 0.847 213 V HN 0.187 nan 8.190 nan 0.000 0.468 214 M N 0.986 120.534 119.600 -0.087 0.000 2.089 214 M HA -0.084 4.396 4.480 0.000 0.000 0.257 214 M C 0.264 176.542 176.300 -0.037 0.000 1.071 214 M CA 2.053 57.322 55.300 -0.052 0.000 1.096 214 M CB -2.784 29.799 32.600 -0.029 0.000 1.330 214 M HN 0.344 nan 8.290 nan 0.000 0.403 215 P HA -0.157 nan 4.420 nan 0.000 0.214 215 P C 1.274 178.560 177.300 -0.024 0.000 1.163 215 P CA 1.445 64.532 63.100 -0.021 0.000 0.889 215 P CB -0.056 31.635 31.700 -0.016 0.000 0.790 216 E N -0.971 119.209 120.200 -0.033 0.000 2.106 216 E HA -0.091 4.259 4.350 0.000 0.000 0.192 216 E C 2.003 178.579 176.600 -0.040 0.000 0.984 216 E CA 0.703 57.082 56.400 -0.035 0.000 0.806 216 E CB -1.190 28.484 29.700 -0.043 0.000 0.750 216 E HN 0.008 nan 8.360 nan 0.000 0.458 217 V N 0.747 120.632 119.914 -0.048 0.000 2.295 217 V HA -0.233 3.887 4.120 0.000 0.000 0.246 217 V C 2.203 178.278 176.094 -0.031 0.000 1.049 217 V CA 1.449 63.721 62.300 -0.047 0.000 1.024 217 V CB -0.470 31.320 31.823 -0.055 0.000 0.648 217 V HN 0.248 nan 8.190 nan 0.000 0.447 218 L N -0.355 120.854 121.223 -0.024 0.000 2.046 218 L HA -0.209 4.131 4.340 0.000 0.000 0.208 218 L C 2.629 179.491 176.870 -0.014 0.000 1.077 218 L CA 1.597 56.428 54.840 -0.015 0.000 0.747 218 L CB -0.533 41.521 42.059 -0.010 0.000 0.896 218 L HN 0.352 nan 8.230 nan 0.000 0.432 219 Q N 0.209 120.000 119.800 -0.015 0.000 2.172 219 Q HA -0.098 4.243 4.340 0.000 0.000 0.200 219 Q C 2.121 178.113 176.000 -0.014 0.000 0.964 219 Q CA 1.669 57.465 55.803 -0.012 0.000 0.855 219 Q CB -0.136 28.595 28.738 -0.011 0.000 0.918 219 Q HN 0.416 nan 8.270 nan 0.000 0.444 220 A N 0.221 123.029 122.820 -0.020 0.000 1.898 220 A HA -0.008 4.312 4.320 0.000 0.000 0.216 220 A C 2.276 179.850 177.584 -0.018 0.000 1.181 220 A CA 1.711 53.736 52.037 -0.021 0.000 0.620 220 A CB -1.094 17.888 19.000 -0.029 0.000 0.819 220 A HN 0.489 nan 8.150 nan 0.000 0.442 221 A N -0.131 122.679 122.820 -0.017 0.000 1.933 221 A HA 0.163 4.483 4.320 0.000 0.000 0.218 221 A C 2.472 180.050 177.584 -0.010 0.000 1.175 221 A CA 2.019 54.047 52.037 -0.014 0.000 0.628 221 A CB -0.922 18.070 19.000 -0.013 0.000 0.814 221 A HN 1.018 nan 8.150 nan 0.000 0.444 222 A N -0.279 122.535 122.820 -0.010 0.000 1.902 222 A HA -0.136 4.185 4.320 0.000 0.000 0.217 222 A C 1.937 179.517 177.584 -0.007 0.000 1.181 222 A CA 1.650 53.683 52.037 -0.007 0.000 0.623 222 A CB -0.402 18.594 19.000 -0.006 0.000 0.818 222 A HN 0.456 nan 8.150 nan 0.000 0.443 223 E N 0.215 120.410 120.200 -0.008 0.000 2.077 223 E HA -0.145 4.205 4.350 0.000 0.000 0.193 223 E C 2.060 178.656 176.600 -0.007 0.000 0.989 223 E CA 0.954 57.350 56.400 -0.007 0.000 0.800 223 E CB -0.529 29.166 29.700 -0.009 0.000 0.746 223 E HN 0.675 nan 8.360 nan 0.000 0.452 224 L N 0.592 121.810 121.223 -0.009 0.000 2.083 224 L HA -0.157 4.183 4.340 0.000 0.000 0.209 224 L C 2.535 179.402 176.870 -0.006 0.000 1.083 224 L CA 1.102 55.937 54.840 -0.008 0.000 0.752 224 L CB -0.534 41.519 42.059 -0.010 0.000 0.899 224 L HN 0.065 nan 8.230 nan 0.000 0.433 225 A N 0.148 122.964 122.820 -0.006 0.000 1.933 225 A HA -0.226 4.095 4.320 0.000 0.000 0.218 225 A C 2.274 179.855 177.584 -0.004 0.000 1.175 225 A CA 1.631 53.665 52.037 -0.005 0.000 0.628 225 A CB -0.350 18.647 19.000 -0.005 0.000 0.814 225 A HN 0.349 nan 8.150 nan 0.000 0.444 226 K N -0.418 119.979 120.400 -0.004 0.000 2.209 226 K HA -0.025 4.295 4.320 0.000 0.000 0.204 226 K C 1.617 178.215 176.600 -0.003 0.000 1.048 226 K CA 1.045 57.330 56.287 -0.004 0.000 0.940 226 K CB -0.210 32.288 32.500 -0.004 0.000 0.729 226 K HN 0.437 nan 8.250 nan 0.000 0.451 227 A N 0.184 123.002 122.820 -0.004 0.000 2.379 227 A HA 0.312 4.632 4.320 0.000 0.000 0.236 227 A C 1.196 178.779 177.584 -0.003 0.000 1.272 227 A CA 0.480 52.515 52.037 -0.003 0.000 0.886 227 A CB -0.103 18.895 19.000 -0.003 0.000 0.962 227 A HN 0.358 nan 8.150 nan 0.000 0.504 228 G N -1.405 107.393 108.800 -0.003 0.000 2.159 228 G HA2 -0.199 3.761 3.960 0.000 0.000 0.256 228 G HA3 -0.199 3.761 3.960 0.000 0.000 0.256 228 G C 0.111 175.010 174.900 -0.003 0.000 0.977 228 G CA 0.214 45.313 45.100 -0.003 0.000 0.652 228 G HN 0.814 nan 8.290 nan 0.000 0.531 229 V N 1.923 121.835 119.914 -0.003 0.000 2.383 229 V HA 0.613 4.733 4.120 0.000 0.000 0.275 229 V C 0.757 176.848 176.094 -0.005 0.000 1.036 229 V CA 0.057 62.355 62.300 -0.004 0.000 0.889 229 V CB 1.650 33.470 31.823 -0.004 0.000 0.985 229 V HN 0.897 nan 8.190 nan 0.000 0.459 230 S N 4.294 119.991 115.700 -0.004 0.000 2.404 230 S HA 0.759 5.229 4.470 0.000 0.000 0.309 230 S C -0.086 174.511 174.600 -0.006 0.000 1.076 230 S CA -0.441 57.756 58.200 -0.005 0.000 1.095 230 S CB 1.235 64.433 63.200 -0.003 0.000 0.972 230 S HN 1.039 nan 8.310 nan 0.000 0.484 231 A N 2.694 125.509 122.820 -0.008 0.000 2.301 231 A HA 0.583 4.903 4.320 0.000 0.000 0.312 231 A C 0.073 177.653 177.584 -0.008 0.000 1.182 231 A CA -0.750 51.281 52.037 -0.010 0.000 0.826 231 A CB 0.498 19.490 19.000 -0.013 0.000 1.134 231 A HN 0.897 nan 8.150 nan 0.000 0.501 232 E N 2.128 122.323 120.200 -0.008 0.000 2.115 232 E HA 0.465 4.815 4.350 0.000 0.000 0.282 232 E C -1.261 175.338 176.600 -0.002 0.000 0.987 232 E CA -0.382 56.017 56.400 -0.003 0.000 0.797 232 E CB 0.925 30.624 29.700 -0.002 0.000 1.086 232 E HN 0.377 nan 8.360 nan 0.000 0.397 233 V N 6.210 126.125 119.914 0.002 0.000 2.364 233 V HA 0.252 4.373 4.120 0.000 0.000 0.272 233 V C -0.451 175.654 176.094 0.019 0.000 1.036 233 V CA -0.705 61.597 62.300 0.005 0.000 0.880 233 V CB 1.048 32.872 31.823 0.002 0.000 0.991 233 V HN 0.589 nan 8.190 nan 0.000 0.460 234 L N 4.861 126.100 121.223 0.026 0.000 2.318 234 L HA 0.559 4.899 4.340 0.000 0.000 0.277 234 L C -0.334 176.578 176.870 0.071 0.000 1.008 234 L CA -0.130 54.739 54.840 0.047 0.000 0.846 234 L CB 1.376 43.464 42.059 0.048 0.000 1.220 234 L HN 0.633 nan 8.230 nan 0.000 0.423 235 D N 4.251 124.699 120.400 0.080 0.000 2.336 235 D HA 0.123 4.763 4.640 0.000 0.000 0.249 235 D C 1.136 177.514 176.300 0.130 0.000 1.213 235 D CA 0.041 54.105 54.000 0.107 0.000 0.870 235 D CB 0.865 41.718 40.800 0.088 0.000 1.076 235 D HN 0.595 nan 8.370 nan 0.000 0.483 236 L N 3.960 125.287 121.223 0.174 0.000 2.083 236 L HA -0.168 4.172 4.340 0.000 0.000 0.209 236 L C 2.109 179.042 176.870 0.105 0.000 1.083 236 L CA 0.658 55.597 54.840 0.164 0.000 0.752 236 L CB -0.270 41.911 42.059 0.202 0.000 0.899 236 L HN 0.572 nan 8.230 nan 0.000 0.433 237 R N -2.031 118.514 120.500 0.075 0.000 1.200 237 R HA -0.203 4.137 4.340 0.000 0.000 0.019 237 R C 0.553 176.815 176.300 -0.064 0.000 0.961 237 R CA 2.031 58.140 56.100 0.015 0.000 1.980 237 R CB -1.930 28.397 30.300 0.044 0.000 0.141 237 R HN 0.279 nan 8.270 nan 0.000 0.730 238 T N 2.148 116.691 114.554 -0.019 0.000 2.743 238 T HA 0.452 4.802 4.350 0.000 0.000 0.293 238 T C 1.288 175.939 174.700 -0.081 0.000 0.945 238 T CA -0.273 61.800 62.100 -0.044 0.000 1.030 238 T CB 1.221 70.106 68.868 0.027 0.000 0.912 238 T HN 0.190 nan 8.240 nan 0.000 0.483 239 L N 2.074 123.125 121.223 -0.286 0.000 2.416 239 L HA 0.383 4.723 4.340 0.000 0.000 0.216 239 L C 0.512 177.235 176.870 -0.244 0.000 1.098 239 L CA 0.337 54.794 54.840 -0.640 0.000 0.840 239 L CB 0.028 41.347 42.059 -1.232 0.000 0.981 239 L HN 0.487 nan 8.230 nan 0.000 0.462 240 M N 1.251 120.816 119.600 -0.060 0.000 2.221 240 M HA 0.430 4.910 4.480 0.000 0.000 0.259 240 M C -2.998 173.330 176.300 0.048 0.000 1.001 240 M CA -2.257 53.090 55.300 0.078 0.000 1.009 240 M CB 1.891 34.522 32.600 0.052 0.000 1.939 240 M HN -0.328 nan 8.290 nan 0.000 0.477 241 P HA 0.283 nan 4.420 nan 0.000 0.286 241 P C -0.735 176.645 177.300 0.134 0.000 1.269 241 P CA -0.154 62.990 63.100 0.073 0.000 0.787 241 P CB 0.294 31.987 31.700 -0.011 0.000 0.920 242 W N 2.498 123.860 121.300 0.104 0.000 2.161 242 W HA 0.266 4.926 4.660 0.000 0.000 0.344 242 W C -0.137 176.465 176.519 0.138 0.000 1.262 242 W CA -0.522 56.905 57.345 0.138 0.000 1.270 242 W CB -0.433 29.206 29.460 0.299 0.000 1.126 242 W HN 0.302 nan 8.180 nan 0.000 0.598 243 D N 1.797 122.395 120.400 0.330 0.000 2.541 243 D HA -0.081 4.559 4.640 0.000 0.000 0.231 243 D C 0.966 177.356 176.300 0.150 0.000 1.163 243 D CA -0.052 54.052 54.000 0.173 0.000 1.077 243 D CB -0.655 40.250 40.800 0.176 0.000 1.110 243 D HN 0.388 nan 8.370 nan 0.000 0.499 244 Y N 3.059 123.189 120.300 -0.283 0.000 2.081 244 Y HA -0.284 4.266 4.550 0.000 0.000 0.280 244 Y C 1.814 177.671 175.900 -0.072 0.000 1.163 244 Y CA 1.718 59.585 58.100 -0.389 0.000 1.135 244 Y CB 0.359 38.492 38.460 -0.545 0.000 0.970 244 Y HN 0.254 nan 8.280 nan 0.000 0.498 245 E N 0.358 120.617 120.200 0.099 0.000 2.058 245 E HA -0.235 4.116 4.350 0.000 0.000 0.194 245 E C 2.449 179.049 176.600 -0.000 0.000 0.997 245 E CA 1.220 57.653 56.400 0.056 0.000 0.801 245 E CB -0.950 28.802 29.700 0.086 0.000 0.746 245 E HN 0.595 nan 8.360 nan 0.000 0.450 246 A N 1.109 123.950 122.820 0.036 0.000 1.908 246 A HA -0.158 4.162 4.320 0.000 0.000 0.218 246 A C 2.671 180.272 177.584 0.028 0.000 1.181 246 A CA 1.686 53.749 52.037 0.043 0.000 0.627 246 A CB -0.779 18.265 19.000 0.075 0.000 0.818 246 A HN 0.140 nan 8.150 nan 0.000 0.445 247 V N -0.021 119.920 119.914 0.046 0.000 2.261 247 V HA -0.292 3.828 4.120 0.000 0.000 0.246 247 V C 2.700 178.759 176.094 -0.057 0.000 1.047 247 V CA 2.132 64.453 62.300 0.035 0.000 1.015 247 V CB -0.638 31.285 31.823 0.167 0.000 0.642 247 V HN 0.515 nan 8.190 nan 0.000 0.446 248 M N 0.025 119.522 119.600 -0.172 0.000 2.159 248 M HA -0.109 4.371 4.480 0.000 0.000 0.263 248 M C 1.987 178.236 176.300 -0.084 0.000 1.063 248 M CA 1.420 56.608 55.300 -0.186 0.000 1.110 248 M CB -1.769 30.624 32.600 -0.345 0.000 1.374 248 M HN 0.379 nan 8.290 nan 0.000 0.411 249 N N 0.124 118.792 118.700 -0.054 0.000 2.120 249 N HA -0.106 4.635 4.740 0.000 0.000 0.188 249 N C 1.954 177.455 175.510 -0.016 0.000 1.024 249 N CA 1.476 54.514 53.050 -0.021 0.000 0.852 249 N CB -0.404 38.081 38.487 -0.003 0.000 1.003 249 N HN 0.308 nan 8.380 nan 0.000 0.424 250 S N 0.070 115.761 115.700 -0.015 0.000 2.355 250 S HA -0.027 4.443 4.470 0.000 0.000 0.222 250 S C 2.005 176.593 174.600 -0.020 0.000 1.031 250 S CA 0.840 59.033 58.200 -0.011 0.000 0.993 250 S CB -0.261 62.937 63.200 -0.004 0.000 0.859 250 S HN 0.063 nan 8.310 nan 0.000 0.453 251 V N 2.293 122.188 119.914 -0.031 0.000 2.407 251 V HA -0.105 4.015 4.120 0.000 0.000 0.248 251 V C 2.830 178.907 176.094 -0.030 0.000 1.055 251 V CA 1.648 63.926 62.300 -0.037 0.000 1.049 251 V CB -1.356 30.437 31.823 -0.050 0.000 0.662 251 V HN 0.597 nan 8.190 nan 0.000 0.455 252 A N -0.172 122.632 122.820 -0.027 0.000 1.933 252 A HA -0.249 4.071 4.320 0.000 0.000 0.218 252 A C 2.372 179.950 177.584 -0.011 0.000 1.175 252 A CA 2.129 54.156 52.037 -0.017 0.000 0.628 252 A CB -0.435 18.557 19.000 -0.013 0.000 0.814 252 A HN 0.509 nan 8.150 nan 0.000 0.444 253 K N -0.435 119.959 120.400 -0.010 0.000 1.984 253 K HA -0.154 4.167 4.320 0.000 0.000 0.209 253 K C 2.208 178.804 176.600 -0.007 0.000 1.046 253 K CA 2.121 58.404 56.287 -0.006 0.000 0.934 253 K CB -0.398 32.099 32.500 -0.005 0.000 0.717 253 K HN 0.601 nan 8.250 nan 0.000 0.438 254 T N -3.306 111.242 114.554 -0.011 0.000 2.978 254 T HA 0.106 4.456 4.350 0.000 0.000 0.262 254 T C 1.576 176.269 174.700 -0.012 0.000 1.063 254 T CA 1.150 63.244 62.100 -0.011 0.000 1.140 254 T CB -0.190 68.670 68.868 -0.015 0.000 0.886 254 T HN 0.485 nan 8.240 nan 0.000 0.470 255 G N 2.520 111.310 108.800 -0.017 0.000 2.212 255 G HA2 -0.268 3.692 3.960 0.000 0.000 0.266 255 G HA3 -0.268 3.692 3.960 0.000 0.000 0.266 255 G C 0.205 175.086 174.900 -0.032 0.000 0.978 255 G CA 0.291 45.380 45.100 -0.019 0.000 0.632 255 G HN 0.984 nan 8.290 nan 0.000 0.537 256 R N -1.080 119.399 120.500 -0.036 0.000 2.651 256 R HA 0.819 5.159 4.340 0.000 0.000 0.278 256 R C -1.679 174.588 176.300 -0.055 0.000 1.010 256 R CA -0.610 55.459 56.100 -0.052 0.000 0.896 256 R CB 2.338 32.615 30.300 -0.038 0.000 1.211 256 R HN 0.807 nan 8.270 nan 0.000 0.456 257 V N 1.818 121.688 119.914 -0.074 0.000 2.888 257 V HA 0.586 4.706 4.120 0.000 0.000 0.309 257 V C -1.515 174.527 176.094 -0.086 0.000 1.114 257 V CA -0.668 61.588 62.300 -0.074 0.000 0.940 257 V CB 2.482 34.258 31.823 -0.078 0.000 1.021 257 V HN 0.625 nan 8.190 nan 0.000 0.426 258 V N 7.120 126.986 119.914 -0.079 0.000 2.531 258 V HA 0.578 4.698 4.120 0.000 0.000 0.301 258 V C -0.756 175.283 176.094 -0.093 0.000 1.034 258 V CA -0.551 61.697 62.300 -0.087 0.000 0.865 258 V CB 1.632 33.411 31.823 -0.073 0.000 0.995 258 V HN 0.752 nan 8.190 nan 0.000 0.424 259 L N 5.815 126.971 121.223 -0.112 0.000 2.307 259 L HA 0.738 5.078 4.340 0.000 0.000 0.284 259 L C -0.329 176.464 176.870 -0.128 0.000 1.023 259 L CA -0.300 54.468 54.840 -0.119 0.000 0.810 259 L CB 1.856 43.822 42.059 -0.154 0.000 1.231 259 L HN 0.381 nan 8.230 nan 0.000 0.423 260 V N 1.410 121.246 119.914 -0.130 0.000 2.656 260 V HA 0.877 4.997 4.120 0.000 0.000 0.307 260 V C -0.282 175.667 176.094 -0.243 0.000 1.051 260 V CA -0.431 61.768 62.300 -0.169 0.000 0.893 260 V CB 1.856 33.588 31.823 -0.152 0.000 0.999 260 V HN 0.795 nan 8.190 nan 0.000 0.426 261 S N 1.323 116.869 115.700 -0.257 0.000 2.567 261 S HA 0.346 4.816 4.470 0.000 0.000 0.270 261 S C -0.404 174.062 174.600 -0.222 0.000 1.152 261 S CA -0.070 57.930 58.200 -0.334 0.000 0.835 261 S CB 2.120 65.174 63.200 -0.245 0.000 1.115 261 S HN 0.971 nan 8.310 nan 0.000 0.459 262 D N 1.651 121.953 120.400 -0.163 0.000 2.349 262 D HA 0.261 4.901 4.640 0.000 0.000 0.214 262 D C 0.734 177.078 176.300 0.074 0.000 1.063 262 D CA 0.036 54.011 54.000 -0.042 0.000 0.847 262 D CB 0.057 40.893 40.800 0.059 0.000 0.933 262 D HN 0.607 nan 8.370 nan 0.000 0.513 263 A N 1.351 124.191 122.820 0.033 0.000 2.386 263 A HA 0.457 4.777 4.320 0.000 0.000 0.248 263 A C -2.375 175.238 177.584 0.048 0.000 1.082 263 A CA -1.063 51.024 52.037 0.083 0.000 0.789 263 A CB -0.131 18.919 19.000 0.082 0.000 1.025 263 A HN 0.016 nan 8.150 nan 0.000 0.490 264 P HA 0.036 nan 4.420 nan 0.000 0.266 264 P C 0.884 178.190 177.300 0.011 0.000 1.195 264 P CA -0.080 63.063 63.100 0.071 0.000 0.768 264 P CB 0.481 32.236 31.700 0.091 0.000 0.838 265 R N 2.629 123.130 120.500 0.001 0.000 2.088 265 R HA -0.160 4.180 4.340 0.000 0.000 0.232 265 R C 0.238 176.512 176.300 -0.044 0.000 1.136 265 R CA 1.322 57.401 56.100 -0.035 0.000 0.926 265 R CB -0.738 29.548 30.300 -0.023 0.000 0.837 265 R HN 0.594 nan 8.270 nan 0.000 0.429 266 H N -0.296 118.743 119.070 -0.053 0.000 3.157 266 H HA 0.088 4.644 4.556 0.000 0.000 0.299 266 H C 0.399 175.678 175.328 -0.082 0.000 0.961 266 H CA 0.946 56.959 56.048 -0.060 0.000 1.428 266 H CB 0.646 30.379 29.762 -0.048 0.000 1.459 266 H HN 0.554 nan 8.280 nan 0.000 0.566 267 A N 2.642 125.428 122.820 -0.057 0.000 2.822 267 A HA -0.226 4.094 4.320 0.000 0.000 0.287 267 A C 1.042 178.572 177.584 -0.090 0.000 1.479 267 A CA 0.744 52.731 52.037 -0.083 0.000 0.779 267 A CB -2.178 16.767 19.000 -0.092 0.000 1.022 267 A HN 0.803 nan 8.150 nan 0.000 0.532 268 S N -1.671 113.983 115.700 -0.077 0.000 2.669 268 S HA 0.680 5.150 4.470 0.000 0.000 0.270 268 S C 0.754 175.348 174.600 -0.010 0.000 1.225 268 S CA 0.092 58.270 58.200 -0.038 0.000 0.991 268 S CB 0.735 63.916 63.200 -0.031 0.000 0.987 268 S HN 1.334 nan 8.310 nan 0.000 0.552 269 F N 1.652 121.553 119.950 -0.082 0.000 2.134 269 F HA -0.081 4.446 4.527 0.000 0.000 0.299 269 F C 2.095 177.801 175.800 -0.156 0.000 1.097 269 F CA 1.829 59.762 58.000 -0.113 0.000 1.264 269 F CB -0.898 38.034 39.000 -0.113 0.000 1.001 269 F HN 0.465 nan 8.300 nan 0.000 0.479 270 V N -2.334 117.415 119.914 -0.275 0.000 2.594 270 V HA -0.179 3.941 4.120 0.000 0.000 0.253 270 V C 2.213 178.080 176.094 -0.378 0.000 1.069 270 V CA 1.958 64.021 62.300 -0.395 0.000 1.082 270 V CB -1.458 30.264 31.823 -0.169 0.000 0.680 270 V HN 0.317 nan 8.190 nan 0.000 0.469 271 S N 0.442 115.980 115.700 -0.271 0.000 2.383 271 S HA -0.172 4.298 4.470 0.000 0.000 0.227 271 S C 1.925 176.378 174.600 -0.245 0.000 1.026 271 S CA 1.761 59.826 58.200 -0.225 0.000 0.981 271 S CB -0.336 62.760 63.200 -0.174 0.000 0.818 271 S HN 0.789 nan 8.310 nan 0.000 0.472 272 E N 1.574 121.593 120.200 -0.303 0.000 2.051 272 E HA -0.095 4.255 4.350 0.000 0.000 0.192 272 E C 1.877 178.260 176.600 -0.361 0.000 0.991 272 E CA 1.252 57.496 56.400 -0.260 0.000 0.799 272 E CB -0.487 29.081 29.700 -0.222 0.000 0.748 272 E HN 0.262 nan 8.360 nan 0.000 0.449 273 V N 1.058 120.537 119.914 -0.725 0.000 2.343 273 V HA -0.248 3.872 4.120 0.000 0.000 0.247 273 V C 2.438 178.313 176.094 -0.364 0.000 1.051 273 V CA 1.829 63.655 62.300 -0.791 0.000 1.036 273 V CB -1.137 30.030 31.823 -1.093 0.000 0.654 273 V HN 0.449 nan 8.190 nan 0.000 0.451 274 A N 0.273 122.906 122.820 -0.312 0.000 1.883 274 A HA -0.172 4.148 4.320 0.000 0.000 0.217 274 A C 2.440 179.950 177.584 -0.124 0.000 1.186 274 A CA 2.332 54.252 52.037 -0.195 0.000 0.624 274 A CB -0.933 17.955 19.000 -0.187 0.000 0.822 274 A HN 0.594 nan 8.150 nan 0.000 0.444 275 A N -1.276 121.477 122.820 -0.112 0.000 1.972 275 A HA -0.071 4.249 4.320 0.000 0.000 0.219 275 A C 2.265 179.852 177.584 0.004 0.000 1.169 275 A CA 2.271 54.277 52.037 -0.052 0.000 0.635 275 A CB -1.112 17.862 19.000 -0.044 0.000 0.810 275 A HN 0.454 nan 8.150 nan 0.000 0.446 276 T N 0.052 114.628 114.554 0.037 0.000 2.857 276 T HA 0.007 4.357 4.350 0.000 0.000 0.266 276 T C 1.768 176.543 174.700 0.124 0.000 1.048 276 T CA 1.258 63.452 62.100 0.157 0.000 1.139 276 T CB -0.322 68.767 68.868 0.369 0.000 0.874 276 T HN 0.430 nan 8.240 nan 0.000 0.455 277 I N 1.418 122.015 120.570 0.044 0.000 2.226 277 I HA -0.165 4.005 4.170 0.000 0.000 0.245 277 I C 2.893 179.009 176.117 -0.001 0.000 1.100 277 I CA 1.062 62.363 61.300 0.003 0.000 1.374 277 I CB -0.415 37.554 38.000 -0.052 0.000 1.057 277 I HN 0.191 nan 8.210 nan 0.000 0.413 278 A N 0.257 123.069 122.820 -0.014 0.000 1.898 278 A HA -0.259 4.061 4.320 0.000 0.000 0.216 278 A C 2.306 179.895 177.584 0.008 0.000 1.181 278 A CA 1.901 53.928 52.037 -0.017 0.000 0.620 278 A CB -0.593 18.387 19.000 -0.032 0.000 0.819 278 A HN 0.497 nan 8.150 nan 0.000 0.442 279 E N -0.652 119.566 120.200 0.029 0.000 2.150 279 E HA -0.193 4.157 4.350 0.000 0.000 0.193 279 E C 0.810 177.444 176.600 0.057 0.000 0.985 279 E CA 1.414 57.840 56.400 0.043 0.000 0.814 279 E CB 0.018 29.752 29.700 0.057 0.000 0.752 279 E HN 0.541 nan 8.360 nan 0.000 0.466 280 D N -0.541 119.906 120.400 0.079 0.000 2.380 280 D HA 0.092 4.732 4.640 0.000 0.000 0.212 280 D C 0.901 177.238 176.300 0.061 0.000 1.021 280 D CA 0.462 54.520 54.000 0.097 0.000 0.884 280 D CB 0.506 41.420 40.800 0.190 0.000 1.001 280 D HN 0.171 nan 8.370 nan 0.000 0.506 281 L N 1.141 122.383 121.223 0.032 0.000 3.202 281 L HA 0.215 4.555 4.340 0.000 0.000 0.278 281 L C 1.236 178.106 176.870 -0.001 0.000 1.268 281 L CA -0.092 54.754 54.840 0.010 0.000 1.034 281 L CB 0.794 42.846 42.059 -0.012 0.000 1.407 281 L HN -0.042 nan 8.230 nan 0.000 0.581 282 L N 1.452 122.677 121.223 0.003 0.000 2.043 282 L HA -0.259 4.081 4.340 0.000 0.000 0.212 282 L C 2.345 179.214 176.870 -0.002 0.000 1.075 282 L CA 2.419 57.256 54.840 -0.004 0.000 0.752 282 L CB -0.366 41.694 42.059 0.002 0.000 0.891 282 L HN 0.522 nan 8.230 nan 0.000 0.432 283 D N -1.438 118.966 120.400 0.005 0.000 2.309 283 D HA -0.233 4.407 4.640 0.000 0.000 0.212 283 D C 1.625 177.928 176.300 0.005 0.000 0.968 283 D CA 1.093 55.098 54.000 0.008 0.000 0.882 283 D CB -0.221 40.585 40.800 0.011 0.000 0.918 283 D HN 0.382 nan 8.370 nan 0.000 0.503 284 M N 0.069 119.668 119.600 -0.001 0.000 2.441 284 M HA 0.240 4.720 4.480 0.000 0.000 0.244 284 M C 0.632 176.925 176.300 -0.012 0.000 1.122 284 M CA -0.100 55.197 55.300 -0.005 0.000 1.041 284 M CB 0.156 32.751 32.600 -0.008 0.000 1.438 284 M HN -0.052 nan 8.290 nan 0.000 0.484 285 L N 1.153 122.365 121.223 -0.019 0.000 2.313 285 L HA 0.154 4.494 4.340 0.000 0.000 0.282 285 L C 1.132 177.990 176.870 -0.021 0.000 1.092 285 L CA -0.206 54.612 54.840 -0.036 0.000 0.831 285 L CB 0.768 42.791 42.059 -0.061 0.000 1.159 285 L HN 0.173 nan 8.230 nan 0.000 0.442 286 L N 3.446 124.658 121.223 -0.017 0.000 2.554 286 L HA 0.377 4.717 4.340 0.000 0.000 0.225 286 L C 0.660 177.552 176.870 0.036 0.000 1.104 286 L CA 0.084 54.943 54.840 0.031 0.000 0.866 286 L CB 0.132 42.212 42.059 0.035 0.000 1.047 286 L HN 0.734 nan 8.230 nan 0.000 0.468 287 A N -0.688 122.056 122.820 -0.128 0.000 2.606 287 A HA 0.710 5.030 4.320 0.000 0.000 0.293 287 A C -2.772 174.539 177.584 -0.456 0.000 1.082 287 A CA -1.093 50.685 52.037 -0.431 0.000 0.685 287 A CB 0.876 19.738 19.000 -0.231 0.000 1.284 287 A HN -0.222 nan 8.150 nan 0.000 0.408 288 P HA 0.308 nan 4.420 nan 0.000 0.271 288 P C -2.589 174.567 177.300 -0.240 0.000 1.216 288 P CA -0.852 62.022 63.100 -0.378 0.000 0.776 288 P CB 0.021 31.495 31.700 -0.377 0.000 0.881 289 P HA 0.180 nan 4.420 nan 0.000 0.276 289 P C -0.614 176.603 177.300 -0.137 0.000 1.253 289 P CA 0.481 63.495 63.100 -0.142 0.000 0.766 289 P CB 0.440 32.064 31.700 -0.127 0.000 0.845 290 I N 4.635 125.129 120.570 -0.127 0.000 2.377 290 I HA 0.346 4.516 4.170 0.000 0.000 0.293 290 I C 0.914 176.962 176.117 -0.116 0.000 0.987 290 I CA -0.828 60.404 61.300 -0.113 0.000 1.185 290 I CB 1.542 39.484 38.000 -0.096 0.000 1.341 290 I HN 0.121 nan 8.210 nan 0.000 0.455 291 R N 5.039 125.468 120.500 -0.120 0.000 2.338 291 R HA 0.595 4.935 4.340 0.000 0.000 0.317 291 R C -1.174 175.045 176.300 -0.135 0.000 0.968 291 R CA -0.682 55.338 56.100 -0.134 0.000 0.849 291 R CB 2.052 32.264 30.300 -0.146 0.000 1.128 291 R HN 0.335 nan 8.270 nan 0.000 0.448 292 V N 3.643 123.467 119.914 -0.150 0.000 2.313 292 V HA 0.339 4.459 4.120 0.000 0.000 0.278 292 V C 0.270 176.228 176.094 -0.226 0.000 1.017 292 V CA -0.413 61.781 62.300 -0.178 0.000 0.823 292 V CB 1.145 32.874 31.823 -0.156 0.000 1.010 292 V HN 1.000 nan 8.190 nan 0.000 0.443 293 T N 1.703 116.083 114.554 -0.289 0.000 2.742 293 T HA 0.769 5.119 4.350 0.000 0.000 0.282 293 T C 0.377 174.751 174.700 -0.543 0.000 1.025 293 T CA -0.262 61.648 62.100 -0.316 0.000 1.020 293 T CB 1.619 70.355 68.868 -0.220 0.000 1.317 293 T HN 0.737 nan 8.240 nan 0.000 0.538 294 G N -0.324 108.190 108.800 -0.477 0.000 2.606 294 G HA2 0.499 4.459 3.960 0.000 0.000 0.252 294 G HA3 0.499 4.459 3.960 0.000 0.000 0.252 294 G C -0.724 173.685 174.900 -0.819 0.000 1.206 294 G CA -0.654 43.924 45.100 -0.871 0.000 0.861 294 G HN 0.475 nan 8.290 nan 0.000 0.561 295 F N -0.809 118.639 119.950 -0.838 0.000 2.403 295 F HA 0.195 4.722 4.527 0.000 0.000 0.320 295 F C 1.154 176.939 175.800 -0.025 0.000 1.176 295 F CA -0.664 57.152 58.000 -0.307 0.000 1.206 295 F CB 0.752 39.590 39.000 -0.269 0.000 1.235 295 F HN 0.262 nan 8.300 nan 0.000 0.565 296 D N 1.161 121.692 120.400 0.218 0.000 2.801 296 D HA 0.099 4.739 4.640 0.000 0.000 0.232 296 D C 0.112 176.476 176.300 0.106 0.000 1.128 296 D CA 0.316 54.398 54.000 0.137 0.000 1.003 296 D CB -0.294 40.558 40.800 0.087 0.000 1.110 296 D HN 0.591 nan 8.370 nan 0.000 0.477 297 T N -2.735 111.921 114.554 0.170 0.000 2.864 297 T HA 0.574 4.924 4.350 0.000 0.000 0.299 297 T C -2.906 171.796 174.700 0.003 0.000 1.166 297 T CA -1.968 60.183 62.100 0.085 0.000 1.007 297 T CB 2.141 71.079 68.868 0.117 0.000 1.219 297 T HN -0.262 nan 8.240 nan 0.000 0.506 298 P HA 0.219 nan 4.420 nan 0.000 0.271 298 P C -1.170 175.888 177.300 -0.402 0.000 1.233 298 P CA -0.428 62.471 63.100 -0.334 0.000 0.789 298 P CB 0.087 31.431 31.700 -0.593 0.000 0.951 299 Y N 3.325 123.301 120.300 -0.541 0.000 2.537 299 Y HA 0.156 4.706 4.550 0.000 0.000 0.339 299 Y C -1.888 173.874 175.900 -0.230 0.000 1.066 299 Y CA -1.840 55.926 58.100 -0.557 0.000 1.357 299 Y CB -0.008 38.188 38.460 -0.440 0.000 1.175 299 Y HN 0.239 nan 8.280 nan 0.000 0.525 300 P HA 0.000 nan 4.420 nan 0.000 0.285 300 P C -0.320 177.157 177.300 0.294 0.000 1.259 300 P CA -0.046 63.151 63.100 0.163 0.000 0.794 300 P CB 1.318 33.059 31.700 0.068 0.000 0.940 301 Y N 4.807 125.228 120.300 0.202 0.000 2.114 301 Y HA -0.068 4.483 4.550 0.000 0.000 0.284 301 Y C 2.578 178.553 175.900 0.125 0.000 1.119 301 Y CA 2.283 60.477 58.100 0.157 0.000 1.108 301 Y CB -1.170 37.343 38.460 0.088 0.000 0.995 301 Y HN 0.449 nan 8.280 nan 0.000 0.491 302 A N 0.169 123.000 122.820 0.019 0.000 1.892 302 A HA -0.262 4.058 4.320 0.000 0.000 0.218 302 A C 1.737 179.277 177.584 -0.073 0.000 1.188 302 A CA 2.159 54.145 52.037 -0.085 0.000 0.631 302 A CB -0.769 18.264 19.000 0.055 0.000 0.822 302 A HN 0.639 nan 8.150 nan 0.000 0.447 303 Q N -0.445 119.359 119.800 0.008 0.000 2.217 303 Q HA 0.172 4.512 4.340 0.000 0.000 0.226 303 Q C 0.858 176.896 176.000 0.064 0.000 0.875 303 Q CA 0.466 56.288 55.803 0.032 0.000 0.974 303 Q CB 0.100 28.872 28.738 0.057 0.000 1.079 303 Q HN 0.747 nan 8.270 nan 0.000 0.463 304 D N 1.333 121.765 120.400 0.054 0.000 2.133 304 D HA -0.246 4.394 4.640 0.000 0.000 0.192 304 D C 1.280 177.673 176.300 0.154 0.000 1.001 304 D CA 1.498 55.600 54.000 0.170 0.000 0.844 304 D CB 0.335 41.234 40.800 0.164 0.000 0.944 304 D HN 0.131 nan 8.370 nan 0.000 0.447 305 K N -0.803 119.644 120.400 0.079 0.000 2.152 305 K HA -0.083 4.237 4.320 0.000 0.000 0.206 305 K C 2.043 178.687 176.600 0.074 0.000 1.048 305 K CA 0.923 57.250 56.287 0.067 0.000 0.933 305 K CB -0.014 32.505 32.500 0.031 0.000 0.721 305 K HN 0.322 nan 8.250 nan 0.000 0.447 306 L N -1.293 119.985 121.223 0.091 0.000 2.354 306 L HA -0.021 4.319 4.340 0.000 0.000 0.212 306 L C 2.133 179.100 176.870 0.161 0.000 1.091 306 L CA 0.196 55.102 54.840 0.110 0.000 0.828 306 L CB -0.271 41.849 42.059 0.102 0.000 0.973 306 L HN 0.107 nan 8.230 nan 0.000 0.461 307 Y N 1.451 121.763 120.300 0.020 0.000 2.133 307 Y HA -0.119 4.432 4.550 0.000 0.000 0.287 307 Y C 1.150 176.921 175.900 -0.215 0.000 1.134 307 Y CA 0.460 58.510 58.100 -0.084 0.000 1.133 307 Y CB 0.003 38.225 38.460 -0.397 0.000 0.987 307 Y HN 0.029 nan 8.280 nan 0.000 0.502 308 L N 3.429 124.721 121.223 0.116 0.000 2.513 308 L HA 0.210 4.551 4.340 0.000 0.000 0.272 308 L C -2.509 174.306 176.870 -0.092 0.000 1.187 308 L CA -1.629 53.248 54.840 0.061 0.000 0.895 308 L CB -0.061 42.089 42.059 0.152 0.000 1.147 308 L HN -0.015 nan 8.230 nan 0.000 0.483 309 P HA 0.038 nan 4.420 nan 0.000 0.261 309 P C -0.848 176.396 177.300 -0.093 0.000 1.173 309 P CA 0.191 63.181 63.100 -0.183 0.000 0.760 309 P CB 0.246 31.826 31.700 -0.201 0.000 0.783 310 T N -1.027 113.486 114.554 -0.069 0.000 2.912 310 T HA 0.226 4.576 4.350 0.000 0.000 0.280 310 T C 1.297 175.973 174.700 -0.040 0.000 0.989 310 T CA -0.781 61.297 62.100 -0.036 0.000 0.995 310 T CB 0.463 69.322 68.868 -0.015 0.000 1.077 310 T HN -0.003 nan 8.240 nan 0.000 0.531 311 V N 1.226 121.124 119.914 -0.027 0.000 2.332 311 V HA -0.186 3.934 4.120 0.000 0.000 0.248 311 V C 2.980 179.059 176.094 -0.026 0.000 1.055 311 V CA 2.489 64.773 62.300 -0.027 0.000 1.038 311 V CB -1.475 30.337 31.823 -0.018 0.000 0.651 311 V HN 1.093 nan 8.190 nan 0.000 0.450 312 T N -0.427 114.116 114.554 -0.019 0.000 2.746 312 T HA -0.259 4.091 4.350 0.000 0.000 0.267 312 T C 2.067 176.755 174.700 -0.020 0.000 1.039 312 T CA 1.959 64.050 62.100 -0.015 0.000 1.142 312 T CB -0.263 68.601 68.868 -0.008 0.000 0.866 312 T HN 0.382 nan 8.240 nan 0.000 0.444 313 R N 0.560 121.044 120.500 -0.026 0.000 2.096 313 R HA 0.049 4.389 4.340 0.000 0.000 0.235 313 R C 2.285 178.556 176.300 -0.049 0.000 1.127 313 R CA 1.221 57.300 56.100 -0.035 0.000 0.968 313 R CB -0.421 29.848 30.300 -0.052 0.000 0.861 313 R HN 0.409 nan 8.270 nan 0.000 0.440 314 I N 0.194 120.730 120.570 -0.057 0.000 2.252 314 I HA -0.256 3.914 4.170 0.000 0.000 0.245 314 I C 2.018 178.108 176.117 -0.044 0.000 1.102 314 I CA 0.996 62.260 61.300 -0.061 0.000 1.385 314 I CB -0.192 37.770 38.000 -0.064 0.000 1.064 314 I HN 0.212 nan 8.210 nan 0.000 0.414 315 L N 0.581 121.784 121.223 -0.033 0.000 2.083 315 L HA -0.213 4.127 4.340 0.000 0.000 0.209 315 L C 2.288 179.146 176.870 -0.020 0.000 1.083 315 L CA 1.198 56.023 54.840 -0.024 0.000 0.752 315 L CB -0.688 41.360 42.059 -0.018 0.000 0.899 315 L HN 0.333 nan 8.230 nan 0.000 0.433 316 N N 0.282 118.970 118.700 -0.020 0.000 2.166 316 N HA -0.151 4.589 4.740 0.000 0.000 0.186 316 N C 1.824 177.325 175.510 -0.016 0.000 1.019 316 N CA 1.524 54.566 53.050 -0.014 0.000 0.856 316 N CB -0.247 38.234 38.487 -0.011 0.000 0.993 316 N HN 0.318 nan 8.380 nan 0.000 0.426 317 A N 0.734 123.537 122.820 -0.028 0.000 1.929 317 A HA 0.148 4.468 4.320 0.000 0.000 0.216 317 A C 2.340 179.905 177.584 -0.031 0.000 1.176 317 A CA 1.576 53.592 52.037 -0.035 0.000 0.628 317 A CB -0.643 18.324 19.000 -0.055 0.000 0.816 317 A HN 0.294 nan 8.150 nan 0.000 0.444 318 A N 0.132 122.935 122.820 -0.030 0.000 1.902 318 A HA -0.163 4.157 4.320 0.000 0.000 0.217 318 A C 2.134 179.711 177.584 -0.011 0.000 1.181 318 A CA 1.964 53.986 52.037 -0.025 0.000 0.623 318 A CB -0.475 18.510 19.000 -0.024 0.000 0.818 318 A HN 0.548 nan 8.150 nan 0.000 0.443 319 K N -0.378 120.018 120.400 -0.006 0.000 2.063 319 K HA -0.203 4.118 4.320 0.000 0.000 0.208 319 K C 2.319 178.929 176.600 0.017 0.000 1.048 319 K CA 1.622 57.912 56.287 0.004 0.000 0.928 319 K CB -0.231 32.270 32.500 0.002 0.000 0.713 319 K HN 0.422 nan 8.250 nan 0.000 0.442 320 R N 0.048 120.557 120.500 0.016 0.000 2.083 320 R HA -0.145 4.196 4.340 0.000 0.000 0.237 320 R C 2.160 178.496 176.300 0.061 0.000 1.137 320 R CA 1.559 57.683 56.100 0.039 0.000 0.951 320 R CB -0.332 29.981 30.300 0.022 0.000 0.851 320 R HN 0.322 nan 8.270 nan 0.000 0.434 321 A N 0.612 123.442 122.820 0.016 0.000 1.930 321 A HA -0.084 4.236 4.320 0.000 0.000 0.217 321 A C 2.146 179.755 177.584 0.042 0.000 1.175 321 A CA 1.019 53.056 52.037 -0.001 0.000 0.627 321 A CB -0.368 18.607 19.000 -0.042 0.000 0.815 321 A HN 0.331 nan 8.150 nan 0.000 0.443 322 L N -0.581 120.663 121.223 0.034 0.000 2.072 322 L HA -0.111 4.229 4.340 0.000 0.000 0.205 322 L C 1.333 178.237 176.870 0.056 0.000 1.079 322 L CA 1.162 56.023 54.840 0.036 0.000 0.752 322 L CB -0.424 41.645 42.059 0.017 0.000 0.906 322 L HN 0.252 nan 8.230 nan 0.000 0.436 323 D N -1.463 118.973 120.400 0.060 0.000 2.349 323 D HA -0.058 4.582 4.640 0.000 0.000 0.224 323 D C 0.583 176.924 176.300 0.068 0.000 1.029 323 D CA 0.269 54.297 54.000 0.048 0.000 0.879 323 D CB -0.061 40.755 40.800 0.028 0.000 0.906 323 D HN 0.165 nan 8.370 nan 0.000 0.528 324 Y N 0.000 120.291 120.300 -0.015 0.000 2.660 324 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 324 Y CA 0.000 58.091 58.100 -0.015 0.000 1.940 324 Y CB 0.000 38.450 38.460 -0.017 0.000 1.050 324 Y HN 0.000 nan 8.280 nan 0.000 0.758