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 2bjr_1_B DATA FIRST_RESID 6 DATA SEQUENCE AKEDTWAFGP IGSPFPDNPV KALGQQNXYV ALWYKNGRPX HGRAWNNGGV DATA SEQUENCE IECSFPYNKS ELTGVKDLGG QIQVLQYKGN HLSLGYWYNW IKYSDRFDKX DATA SEQUENCE DKGAEXLRCG DSFPILWSER PGGALLGYAD NKTEIARFSH DGKVDEVSGS DATA SEQUENCE ALANXLIIAR ELKGGPPYCE CEECKSEPPK XXVRVTLNEW ADFRCGDPWP DATA SEQUENCE TVGTPVRALG RSLDTLPGEN PDQYVALWYQ SGEPVXGRIW NDGGKIAACF DATA SEQUENCE GWGGHEYRQK IGSIQILYEL PEAIRGFDYD WKPFPEAAQX XXXEWIPVHV DATA SEQUENCE DHHKGNISPA VLIVDGKEIL GKADIRNERA TIGYGGTEKV LVGPAVHSCX DATA SEQUENCE VLCRKAKPGC TID 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.662 177.584 0.130 0.000 1.274 6 A CA 0.000 52.118 52.037 0.135 0.000 0.836 6 A CB 0.000 19.087 19.000 0.146 0.000 0.831 7 K N 1.562 122.082 120.400 0.199 0.000 2.397 7 K HA 0.151 4.471 4.320 0.000 0.000 0.265 7 K C 0.261 176.935 176.600 0.123 0.000 0.982 7 K CA 0.162 56.558 56.287 0.181 0.000 0.931 7 K CB 0.529 33.162 32.500 0.222 0.000 0.943 7 K HN 0.804 nan 8.250 nan 0.000 0.501 8 E N 1.285 121.536 120.200 0.086 0.000 2.374 8 E HA 0.018 4.369 4.350 0.000 0.000 0.260 8 E C -0.428 176.203 176.600 0.051 0.000 1.101 8 E CA -0.402 56.022 56.400 0.040 0.000 0.907 8 E CB 0.609 30.360 29.700 0.083 0.000 1.014 8 E HN 0.311 nan 8.360 nan 0.000 0.427 9 D N 1.472 121.876 120.400 0.007 0.000 2.449 9 D HA 0.005 4.645 4.640 0.000 0.000 0.236 9 D C -0.445 175.902 176.300 0.078 0.000 1.149 9 D CA 0.734 54.760 54.000 0.044 0.000 0.878 9 D CB 0.734 41.567 40.800 0.054 0.000 1.198 9 D HN 0.198 nan 8.370 nan 0.000 0.446 10 T N 1.979 116.537 114.554 0.006 0.000 2.758 10 T HA 0.276 4.626 4.350 0.000 0.000 0.285 10 T C -0.505 174.106 174.700 -0.148 0.000 0.981 10 T CA -0.566 61.545 62.100 0.019 0.000 0.965 10 T CB 0.442 69.344 68.868 0.057 0.000 0.927 10 T HN 0.237 nan 8.240 nan 0.000 0.448 11 W N 2.688 124.037 121.300 0.082 0.000 2.299 11 W HA 0.624 5.283 4.660 -0.001 0.000 0.319 11 W C 0.173 176.658 176.519 -0.057 0.000 1.008 11 W CA -0.888 56.477 57.345 0.033 0.000 1.384 11 W CB 0.662 30.126 29.460 0.007 0.000 1.220 11 W HN 0.731 nan 8.180 nan 0.000 0.402 12 A N 3.751 126.659 122.820 0.146 0.000 2.363 12 A HA 0.532 4.852 4.320 0.000 0.000 0.270 12 A C -0.652 176.967 177.584 0.058 0.000 1.121 12 A CA -0.464 51.638 52.037 0.108 0.000 0.800 12 A CB 0.173 19.247 19.000 0.123 0.000 1.052 12 A HN 0.522 nan 8.150 nan 0.000 0.493 13 F N 1.254 121.286 119.950 0.138 0.000 2.471 13 F HA 0.433 4.960 4.527 -0.000 0.000 0.353 13 F C 1.278 177.117 175.800 0.064 0.000 1.113 13 F CA 1.415 59.477 58.000 0.102 0.000 1.262 13 F CB 1.258 40.298 39.000 0.066 0.000 1.146 13 F HN 0.626 nan 8.300 nan 0.000 0.578 14 G N 4.131 113.084 108.800 0.255 0.000 2.704 14 G HA2 0.457 4.417 3.960 0.000 0.000 0.280 14 G HA3 0.457 4.417 3.960 0.000 0.000 0.280 14 G C -3.223 171.707 174.900 0.049 0.000 1.499 14 G CA -1.516 43.638 45.100 0.090 0.000 1.146 14 G HN 0.201 nan 8.290 nan 0.000 0.558 15 P HA 0.098 nan 4.420 nan 0.000 0.264 15 P C 0.537 177.782 177.300 -0.091 0.000 1.193 15 P CA -0.013 63.075 63.100 -0.020 0.000 0.763 15 P CB 0.759 32.442 31.700 -0.029 0.000 0.810 16 I N 2.208 122.721 120.570 -0.095 0.000 2.710 16 I HA 0.078 4.249 4.170 0.000 0.000 0.286 16 I C 1.663 177.691 176.117 -0.147 0.000 1.181 16 I CA 1.093 62.300 61.300 -0.155 0.000 1.430 16 I CB -0.482 37.434 38.000 -0.139 0.000 1.367 16 I HN 0.718 nan 8.210 nan 0.000 0.577 17 G N 3.612 112.298 108.800 -0.190 0.000 2.159 17 G HA2 -0.229 3.731 3.960 0.000 0.000 0.256 17 G HA3 -0.229 3.731 3.960 0.000 0.000 0.256 17 G C 0.177 175.009 174.900 -0.113 0.000 0.977 17 G CA 0.131 45.144 45.100 -0.145 0.000 0.652 17 G HN 0.586 nan 8.290 nan 0.000 0.531 18 S N 0.614 116.234 115.700 -0.134 0.000 2.638 18 S HA 0.760 5.230 4.470 0.000 0.000 0.302 18 S C -2.550 171.967 174.600 -0.138 0.000 1.096 18 S CA -1.224 56.920 58.200 -0.094 0.000 0.953 18 S CB 2.530 65.692 63.200 -0.063 0.000 1.107 18 S HN 0.095 nan 8.310 nan 0.000 0.503 19 P HA 0.141 nan 4.420 nan 0.000 0.269 19 P C -0.607 176.656 177.300 -0.063 0.000 1.217 19 P CA -0.102 62.996 63.100 -0.004 0.000 0.783 19 P CB 0.171 31.920 31.700 0.081 0.000 0.898 20 F N 2.159 122.067 119.950 -0.069 0.000 2.553 20 F HA 0.114 4.641 4.527 0.000 0.000 0.356 20 F C -1.077 174.699 175.800 -0.039 0.000 1.142 20 F CA -0.908 57.033 58.000 -0.098 0.000 1.322 20 F CB -0.794 38.081 39.000 -0.208 0.000 1.126 20 F HN 0.285 nan 8.300 nan 0.000 0.599 21 P HA 0.008 nan 4.420 nan 0.000 0.273 21 P C -0.850 176.518 177.300 0.112 0.000 1.250 21 P CA -0.416 62.757 63.100 0.121 0.000 0.793 21 P CB 0.515 32.287 31.700 0.120 0.000 1.011 22 D N 0.877 121.319 120.400 0.071 0.000 2.472 22 D HA -0.034 4.606 4.640 0.000 0.000 0.237 22 D C 0.653 176.969 176.300 0.026 0.000 1.141 22 D CA 0.704 54.720 54.000 0.026 0.000 0.875 22 D CB -0.445 40.365 40.800 0.018 0.000 1.192 22 D HN 0.353 nan 8.370 nan 0.000 0.450 23 N N 0.152 118.837 118.700 -0.025 0.000 2.738 23 N HA -0.116 4.624 4.740 0.000 0.000 0.249 23 N C -2.395 173.172 175.510 0.095 0.000 1.047 23 N CA 0.210 53.266 53.050 0.010 0.000 0.707 23 N CB -1.048 37.450 38.487 0.018 0.000 0.937 23 N HN 0.357 nan 8.380 nan 0.000 0.545 24 P HA 0.121 nan 4.420 nan 0.000 0.272 24 P C 0.151 177.611 177.300 0.267 0.000 1.230 24 P CA -0.195 63.012 63.100 0.179 0.000 0.788 24 P CB 0.950 32.691 31.700 0.068 0.000 0.949 25 V N 3.199 123.290 119.914 0.295 0.000 2.370 25 V HA 0.192 4.313 4.120 0.000 0.000 0.279 25 V C 0.895 177.157 176.094 0.279 0.000 1.029 25 V CA -0.461 62.004 62.300 0.275 0.000 0.870 25 V CB 0.641 32.587 31.823 0.204 0.000 0.984 25 V HN 0.447 nan 8.190 nan 0.000 0.451 26 K N 3.103 123.583 120.400 0.133 0.000 2.237 26 K HA 0.592 4.912 4.320 0.000 0.000 0.270 26 K C 0.345 176.944 176.600 -0.002 0.000 1.015 26 K CA -0.277 55.923 56.287 -0.145 0.000 0.949 26 K CB 1.253 33.590 32.500 -0.272 0.000 0.976 26 K HN 0.806 nan 8.250 nan 0.000 0.472 27 A N 2.856 125.588 122.820 -0.146 0.000 2.511 27 A HA 0.031 4.351 4.320 0.000 0.000 0.242 27 A C -0.109 177.105 177.584 -0.616 0.000 1.069 27 A CA -0.374 51.426 52.037 -0.396 0.000 0.763 27 A CB -0.007 18.815 19.000 -0.295 0.000 1.001 27 A HN 0.667 nan 8.150 nan 0.000 0.498 28 L N 3.080 123.590 121.223 -1.188 0.000 2.559 28 L HA 0.386 4.727 4.340 0.000 0.000 0.274 28 L C 1.357 177.958 176.870 -0.448 0.000 1.205 28 L CA 2.091 56.458 54.840 -0.788 0.000 0.907 28 L CB -0.028 41.445 42.059 -0.977 0.000 1.153 28 L HN 1.573 nan 8.230 nan 0.000 0.490 29 G N 2.340 110.987 108.800 -0.254 0.000 2.159 29 G HA2 -0.213 3.747 3.960 0.000 0.000 0.256 29 G HA3 -0.213 3.747 3.960 0.000 0.000 0.256 29 G C 0.123 174.920 174.900 -0.172 0.000 0.977 29 G CA 0.175 45.175 45.100 -0.166 0.000 0.652 29 G HN 0.623 nan 8.290 nan 0.000 0.531 30 Q N -0.617 119.050 119.800 -0.221 0.000 2.312 30 Q HA 0.569 4.909 4.340 0.000 0.000 0.263 30 Q C 0.804 176.665 176.000 -0.231 0.000 0.995 30 Q CA -0.807 54.861 55.803 -0.224 0.000 0.853 30 Q CB 1.729 30.312 28.738 -0.259 0.000 1.300 30 Q HN 0.269 nan 8.270 nan 0.000 0.448 31 Q N 1.547 121.224 119.800 -0.205 0.000 2.172 31 Q HA -0.024 4.316 4.340 0.000 0.000 0.200 31 Q C -0.050 175.801 176.000 -0.247 0.000 0.964 31 Q CA 1.422 57.092 55.803 -0.221 0.000 0.855 31 Q CB 0.426 29.058 28.738 -0.176 0.000 0.918 31 Q HN 0.589 nan 8.270 nan 0.000 0.444 35 V N 2.728 122.891 119.914 0.416 0.000 2.470 35 V HA 0.654 4.774 4.120 0.000 0.000 0.276 35 V C 0.275 176.669 176.094 0.500 0.000 1.040 35 V CA 0.192 62.734 62.300 0.402 0.000 1.008 35 V CB 0.284 32.300 31.823 0.321 0.000 0.990 35 V HN 0.782 nan 8.190 nan 0.000 0.477 36 A N 5.602 128.722 122.820 0.500 0.000 2.423 36 A HA 0.980 5.300 4.320 0.000 0.000 0.304 36 A C -1.246 176.729 177.584 0.651 0.000 1.104 36 A CA -0.684 51.687 52.037 0.555 0.000 0.757 36 A CB 1.834 21.069 19.000 0.392 0.000 1.313 36 A HN 0.849 nan 8.150 nan 0.000 0.423 37 L N 0.095 121.639 121.223 0.535 0.000 2.431 37 L HA 0.864 5.204 4.340 0.000 0.000 0.266 37 L C -1.846 175.005 176.870 -0.032 0.000 0.978 37 L CA -0.175 54.709 54.840 0.074 0.000 0.822 37 L CB 1.825 43.578 42.059 -0.510 0.000 1.310 37 L HN 0.832 nan 8.230 nan 0.000 0.409 38 W N 4.737 125.656 121.300 -0.634 0.000 2.915 38 W HA 0.619 5.280 4.660 0.001 0.000 0.337 38 W C -1.925 174.188 176.519 -0.677 0.000 1.102 38 W CA -0.812 56.078 57.345 -0.759 0.000 1.224 38 W CB 1.412 29.998 29.460 -1.457 0.000 1.416 38 W HN 0.444 nan 8.180 nan 0.000 0.503 39 Y N 4.321 123.993 120.300 -1.047 0.000 2.387 39 Y HA 0.497 5.048 4.550 0.001 0.000 0.336 39 Y C -0.035 174.951 175.900 -1.524 0.000 1.067 39 Y CA -0.733 56.755 58.100 -1.020 0.000 1.114 39 Y CB 1.930 40.044 38.460 -0.576 0.000 1.208 39 Y HN 0.147 nan 8.280 nan 0.000 0.458 40 K N 3.071 122.863 120.400 -1.014 0.000 2.637 40 K HA 0.366 4.686 4.320 0.000 0.000 0.248 40 K C -0.651 175.696 176.600 -0.422 0.000 0.971 40 K CA -0.693 55.029 56.287 -0.942 0.000 0.858 40 K CB 0.181 31.908 32.500 -1.288 0.000 1.170 40 K HN 0.610 nan 8.250 nan 0.000 0.443 41 N N 3.239 121.769 118.700 -0.284 0.000 2.714 41 N HA -0.215 4.525 4.740 0.000 0.000 0.250 41 N C 0.533 175.971 175.510 -0.120 0.000 1.117 41 N CA 1.739 54.698 53.050 -0.152 0.000 0.719 41 N CB -1.259 37.174 38.487 -0.089 0.000 1.081 41 N HN 1.124 nan 8.380 nan 0.000 0.557 42 G N -0.503 108.221 108.800 -0.126 0.000 2.195 42 G HA2 -0.364 3.596 3.960 0.000 0.000 0.246 42 G HA3 -0.364 3.596 3.960 0.000 0.000 0.246 42 G C 0.017 174.935 174.900 0.031 0.000 0.984 42 G CA 0.454 45.524 45.100 -0.050 0.000 0.633 42 G HN 0.646 nan 8.290 nan 0.000 0.525 43 R N 1.836 122.280 120.500 -0.093 0.000 2.221 43 R HA 0.495 4.835 4.340 0.000 0.000 0.327 43 R C -1.916 174.113 176.300 -0.451 0.000 1.033 43 R CA -1.547 54.443 56.100 -0.183 0.000 0.887 43 R CB 1.308 31.505 30.300 -0.171 0.000 1.057 43 R HN 0.205 nan 8.270 nan 0.000 0.455 47 G N 0.065 109.023 108.800 0.264 0.000 2.772 47 G HA2 0.587 4.547 3.960 0.000 0.000 0.284 47 G HA3 0.587 4.547 3.960 0.000 0.000 0.284 47 G C -1.473 173.334 174.900 -0.156 0.000 1.217 47 G CA -1.056 43.904 45.100 -0.233 0.000 0.831 47 G HN 0.688 nan 8.290 nan 0.000 0.523 48 R N -1.174 119.154 120.500 -0.287 0.000 2.744 48 R HA 0.845 5.185 4.340 0.000 0.000 0.279 48 R C -0.913 175.457 176.300 0.117 0.000 0.977 48 R CA -0.624 55.508 56.100 0.054 0.000 0.906 48 R CB 2.070 32.467 30.300 0.162 0.000 1.197 48 R HN 0.984 nan 8.270 nan 0.000 0.463 49 A N 1.879 124.893 122.820 0.323 0.000 2.384 49 A HA 0.837 5.157 4.320 0.000 0.000 0.312 49 A C -1.632 176.349 177.584 0.661 0.000 1.113 49 A CA -0.851 51.379 52.037 0.322 0.000 0.779 49 A CB 0.838 19.997 19.000 0.266 0.000 1.307 49 A HN 0.874 nan 8.150 nan 0.000 0.436 50 W N 0.629 122.111 121.300 0.304 0.000 3.042 50 W HA 0.634 5.294 4.660 0.001 0.000 0.342 50 W C -1.034 175.640 176.519 0.259 0.000 1.240 50 W CA -0.806 56.719 57.345 0.301 0.000 1.166 50 W CB 1.004 30.473 29.460 0.015 0.000 1.469 50 W HN 0.550 nan 8.180 nan 0.000 0.579 51 N N 2.413 121.313 118.700 0.332 0.000 2.408 51 N HA 0.211 4.951 4.740 0.000 0.000 0.257 51 N C -1.496 173.998 175.510 -0.027 0.000 1.064 51 N CA -0.045 53.100 53.050 0.158 0.000 0.952 51 N CB 0.663 39.246 38.487 0.159 0.000 1.093 51 N HN 0.583 nan 8.380 nan 0.000 0.490 52 N N 1.938 120.564 118.700 -0.123 0.000 2.399 52 N HA 0.393 5.133 4.740 0.000 0.000 0.284 52 N C 0.191 175.517 175.510 -0.307 0.000 1.025 52 N CA 0.265 53.204 53.050 -0.185 0.000 0.885 52 N CB 1.038 39.457 38.487 -0.114 0.000 1.339 52 N HN 0.678 nan 8.380 nan 0.000 0.487 53 G N 2.318 110.763 108.800 -0.590 0.000 2.225 53 G HA2 -0.123 3.838 3.960 0.000 0.000 0.267 53 G HA3 -0.123 3.838 3.960 0.000 0.000 0.267 53 G C 0.926 175.666 174.900 -0.267 0.000 1.024 53 G CA 0.817 45.467 45.100 -0.750 0.000 0.784 53 G HN 1.704 nan 8.290 nan 0.000 0.507 54 G N -3.289 105.436 108.800 -0.124 0.000 2.179 54 G HA2 0.107 4.067 3.960 0.000 0.000 0.260 54 G HA3 0.107 4.067 3.960 0.000 0.000 0.260 54 G C 0.921 175.910 174.900 0.148 0.000 0.977 54 G CA 1.451 46.724 45.100 0.289 0.000 0.641 54 G HN 2.394 nan 8.290 nan 0.000 0.533 55 V N -2.530 117.385 119.914 0.002 0.000 3.158 55 V HA 0.832 4.952 4.120 0.000 0.000 0.311 55 V C 0.595 176.535 176.094 -0.257 0.000 1.181 55 V CA -1.894 60.344 62.300 -0.104 0.000 1.054 55 V CB 1.873 33.633 31.823 -0.105 0.000 1.085 55 V HN 0.300 nan 8.190 nan 0.000 0.446 56 I N 1.848 122.146 120.570 -0.452 0.000 2.416 56 I HA 0.374 4.544 4.170 0.000 0.000 0.288 56 I C 0.429 176.217 176.117 -0.548 0.000 1.051 56 I CA 0.313 61.220 61.300 -0.655 0.000 1.375 56 I CB 0.558 38.114 38.000 -0.740 0.000 1.407 56 I HN 0.753 nan 8.210 nan 0.000 0.516 57 E N 5.479 125.209 120.200 -0.783 0.000 2.249 57 E HA 0.670 5.020 4.350 0.000 0.000 0.263 57 E C -1.139 174.690 176.600 -1.284 0.000 0.950 57 E CA -0.699 55.075 56.400 -1.044 0.000 0.827 57 E CB 2.403 31.296 29.700 -1.345 0.000 1.220 57 E HN 0.731 nan 8.360 nan 0.000 0.411 58 C N -0.990 117.715 119.300 -0.991 0.000 3.321 58 C HA 0.830 5.291 4.460 0.000 0.000 0.329 58 C C -0.756 174.176 174.990 -0.097 0.000 1.394 58 C CA -0.927 57.798 59.018 -0.488 0.000 1.291 58 C CB 1.249 28.903 27.740 -0.144 0.000 1.606 58 C HN 0.576 nan 8.230 nan 0.000 0.463 59 S N 0.270 115.959 115.700 -0.018 0.000 2.668 59 S HA 0.817 5.288 4.470 0.000 0.000 0.277 59 S C -1.634 172.785 174.600 -0.302 0.000 1.170 59 S CA -0.246 57.981 58.200 0.046 0.000 0.994 59 S CB 0.461 63.817 63.200 0.260 0.000 1.051 59 S HN 0.631 nan 8.310 nan 0.000 0.484 60 F N 4.297 124.277 119.950 0.049 0.000 2.563 60 F HA 0.629 5.157 4.527 0.001 0.000 0.316 60 F C -2.340 173.540 175.800 0.133 0.000 1.076 60 F CA -2.060 55.991 58.000 0.084 0.000 0.921 60 F CB 2.367 41.364 39.000 -0.004 0.000 1.209 60 F HN 0.303 nan 8.300 nan 0.000 0.462 61 P HA 0.205 nan 4.420 nan 0.000 0.297 61 P C -1.663 175.901 177.300 0.440 0.000 1.342 61 P CA -0.280 63.022 63.100 0.336 0.000 0.801 61 P CB 0.815 32.673 31.700 0.262 0.000 0.920 62 Y N 3.352 123.780 120.300 0.214 0.000 2.386 62 Y HA 0.340 4.890 4.550 0.001 0.000 0.334 62 Y C 0.083 176.065 175.900 0.137 0.000 1.002 62 Y CA -0.669 57.558 58.100 0.213 0.000 1.068 62 Y CB 1.173 39.807 38.460 0.290 0.000 1.203 62 Y HN 0.283 nan 8.280 nan 0.000 0.443 63 N N 4.543 122.956 118.700 -0.477 0.000 2.699 63 N HA -0.304 4.436 4.740 0.000 0.000 0.256 63 N C 0.283 175.701 175.510 -0.153 0.000 0.993 63 N CA 1.610 54.405 53.050 -0.425 0.000 0.759 63 N CB -0.693 37.383 38.487 -0.687 0.000 0.906 63 N HN 0.828 nan 8.380 nan 0.000 0.541 64 K N -2.907 117.456 120.400 -0.061 0.000 3.349 64 K HA -0.253 4.068 4.320 0.000 0.000 0.310 64 K C -0.964 175.647 176.600 0.017 0.000 1.267 64 K CA 1.496 57.776 56.287 -0.012 0.000 0.920 64 K CB -1.128 31.357 32.500 -0.026 0.000 1.240 64 K HN 0.417 nan 8.250 nan 0.000 0.453 65 S N 0.341 116.072 115.700 0.051 0.000 2.537 65 S HA 0.236 4.706 4.470 0.000 0.000 0.301 65 S C -0.813 173.853 174.600 0.109 0.000 1.092 65 S CA -0.894 57.350 58.200 0.073 0.000 1.048 65 S CB 1.799 65.057 63.200 0.096 0.000 1.053 65 S HN 0.306 nan 8.310 nan 0.000 0.501 66 E N 2.627 122.874 120.200 0.077 0.000 2.223 66 E HA 0.274 4.624 4.350 0.000 0.000 0.282 66 E C -1.204 175.442 176.600 0.076 0.000 1.046 66 E CA -0.286 56.169 56.400 0.091 0.000 0.857 66 E CB 0.358 30.095 29.700 0.062 0.000 1.055 66 E HN 0.465 nan 8.360 nan 0.000 0.409 67 L N 4.703 125.970 121.223 0.073 0.000 2.296 67 L HA 0.311 4.651 4.340 0.000 0.000 0.286 67 L C 1.005 177.869 176.870 -0.010 0.000 1.023 67 L CA -0.352 54.473 54.840 -0.025 0.000 0.812 67 L CB 1.584 43.527 42.059 -0.194 0.000 1.223 67 L HN 0.736 nan 8.230 nan 0.000 0.421 68 T N -2.216 112.320 114.554 -0.031 0.000 2.969 68 T HA 0.204 4.554 4.350 0.000 0.000 0.258 68 T C 0.625 175.271 174.700 -0.090 0.000 0.962 68 T CA 0.152 62.238 62.100 -0.023 0.000 0.903 68 T CB 0.690 69.581 68.868 0.039 0.000 1.177 68 T HN 0.558 nan 8.240 nan 0.000 0.511 69 G N 0.624 109.365 108.800 -0.100 0.000 2.417 69 G HA2 0.526 4.486 3.960 0.000 0.000 0.334 69 G HA3 0.526 4.486 3.960 0.000 0.000 0.334 69 G C 0.779 175.609 174.900 -0.118 0.000 1.150 69 G CA -0.475 44.568 45.100 -0.096 0.000 0.923 69 G HN 0.023 nan 8.290 nan 0.000 0.485 70 V N 0.991 120.849 119.914 -0.094 0.000 2.453 70 V HA -0.208 3.912 4.120 0.000 0.000 0.252 70 V C 2.836 178.896 176.094 -0.056 0.000 1.068 70 V CA 2.033 64.287 62.300 -0.076 0.000 1.070 70 V CB -0.430 31.358 31.823 -0.058 0.000 0.664 70 V HN 0.769 nan 8.190 nan 0.000 0.461 71 K N -0.621 119.751 120.400 -0.048 0.000 2.147 71 K HA -0.160 4.161 4.320 0.000 0.000 0.205 71 K C 1.697 178.282 176.600 -0.026 0.000 1.049 71 K CA 1.535 57.806 56.287 -0.027 0.000 0.936 71 K CB -0.112 32.377 32.500 -0.019 0.000 0.722 71 K HN 0.509 nan 8.250 nan 0.000 0.446 72 D N 0.059 120.423 120.400 -0.061 0.000 2.338 72 D HA 0.018 4.658 4.640 0.000 0.000 0.224 72 D C 1.760 177.984 176.300 -0.127 0.000 0.967 72 D CA 0.737 54.691 54.000 -0.077 0.000 0.896 72 D CB 0.194 40.927 40.800 -0.113 0.000 1.028 72 D HN 0.080 nan 8.370 nan 0.000 0.493 73 L N 0.096 121.166 121.223 -0.256 0.000 2.446 73 L HA 0.245 4.586 4.340 0.000 0.000 0.219 73 L C 1.302 178.210 176.870 0.062 0.000 1.116 73 L CA 0.309 54.911 54.840 -0.397 0.000 0.844 73 L CB -0.261 41.393 42.059 -0.675 0.000 0.970 73 L HN 0.069 nan 8.230 nan 0.000 0.457 74 G N -0.291 108.525 108.800 0.025 0.000 2.725 74 G HA2 -0.220 3.740 3.960 0.000 0.000 0.220 74 G HA3 -0.220 3.740 3.960 0.000 0.000 0.220 74 G C 0.632 175.541 174.900 0.015 0.000 1.357 74 G CA -0.391 44.738 45.100 0.048 0.000 0.866 74 G HN 0.218 nan 8.290 nan 0.000 0.548 75 G N -0.623 108.186 108.800 0.015 0.000 2.408 75 G HA2 0.352 4.312 3.960 0.000 0.000 0.217 75 G HA3 0.352 4.312 3.960 0.000 0.000 0.217 75 G C 0.797 175.702 174.900 0.008 0.000 1.150 75 G CA 1.930 47.026 45.100 -0.006 0.000 0.776 75 G HN 1.444 nan 8.290 nan 0.000 0.542 76 Q N -0.401 119.437 119.800 0.063 0.000 2.389 76 Q HA 0.647 4.987 4.340 0.000 0.000 0.277 76 Q C -0.760 175.382 176.000 0.236 0.000 1.082 76 Q CA -1.113 54.770 55.803 0.133 0.000 0.810 76 Q CB 2.252 31.093 28.738 0.170 0.000 1.374 76 Q HN 0.333 nan 8.270 nan 0.000 0.422 77 I N -2.025 118.672 120.570 0.213 0.000 3.436 77 I HA 0.572 4.743 4.170 0.000 0.000 0.296 77 I C -0.747 175.480 176.117 0.184 0.000 1.143 77 I CA -1.355 60.079 61.300 0.223 0.000 1.009 77 I CB 2.005 40.124 38.000 0.199 0.000 1.301 77 I HN 0.615 nan 8.210 nan 0.000 0.503 78 Q N 0.781 120.655 119.800 0.123 0.000 2.345 78 Q HA 0.716 5.056 4.340 0.000 0.000 0.268 78 Q C -1.537 174.649 176.000 0.309 0.000 1.054 78 Q CA -0.953 54.887 55.803 0.062 0.000 0.835 78 Q CB 3.082 31.756 28.738 -0.108 0.000 1.339 78 Q HN 0.526 nan 8.270 nan 0.000 0.447 79 V N 2.500 122.603 119.914 0.316 0.000 2.540 79 V HA 0.279 4.399 4.120 0.000 0.000 0.302 79 V C -0.619 175.661 176.094 0.309 0.000 1.035 79 V CA -0.888 61.638 62.300 0.376 0.000 0.873 79 V CB 1.717 33.726 31.823 0.309 0.000 0.992 79 V HN 0.639 nan 8.190 nan 0.000 0.428 80 L N 4.176 125.519 121.223 0.199 0.000 2.490 80 L HA 0.262 4.603 4.340 0.000 0.000 0.274 80 L C 0.010 176.856 176.870 -0.040 0.000 1.201 80 L CA 1.047 55.691 54.840 -0.326 0.000 0.869 80 L CB 0.456 42.164 42.059 -0.585 0.000 1.123 80 L HN 0.864 nan 8.230 nan 0.000 0.484 81 Q N 3.566 123.337 119.800 -0.049 0.000 2.356 81 Q HA 0.313 4.653 4.340 0.000 0.000 0.270 81 Q C -2.034 174.092 176.000 0.211 0.000 1.058 81 Q CA -0.774 55.086 55.803 0.096 0.000 0.802 81 Q CB 1.708 30.485 28.738 0.064 0.000 1.303 81 Q HN 0.679 nan 8.270 nan 0.000 0.444 82 Y N 3.065 123.422 120.300 0.095 0.000 2.535 82 Y HA 0.374 4.924 4.550 0.001 0.000 0.341 82 Y C -1.531 174.381 175.900 0.019 0.000 1.041 82 Y CA -0.542 57.603 58.100 0.074 0.000 1.307 82 Y CB 1.109 39.653 38.460 0.139 0.000 1.095 82 Y HN 0.509 nan 8.280 nan 0.000 0.534 83 K N 4.642 124.838 120.400 -0.340 0.000 2.521 83 K HA 0.702 5.022 4.320 0.000 0.000 0.248 83 K C -0.134 176.237 176.600 -0.381 0.000 0.978 83 K CA 0.139 56.283 56.287 -0.238 0.000 0.947 83 K CB 0.630 33.062 32.500 -0.113 0.000 1.165 83 K HN 0.896 nan 8.250 nan 0.000 0.445 84 G N 2.538 111.117 108.800 -0.368 0.000 2.260 84 G HA2 -0.049 3.911 3.960 0.000 0.000 0.250 84 G HA3 -0.049 3.911 3.960 0.000 0.000 0.250 84 G C -1.804 172.903 174.900 -0.321 0.000 1.340 84 G CA -0.346 44.535 45.100 -0.365 0.000 1.056 84 G HN 0.776 nan 8.290 nan 0.000 0.471 85 N N -2.787 115.755 118.700 -0.263 0.000 3.179 85 N HA 0.453 5.193 4.740 0.000 0.000 0.250 85 N C 0.466 175.977 175.510 0.002 0.000 1.507 85 N CA 0.208 53.261 53.050 0.005 0.000 0.883 85 N CB 0.224 38.725 38.487 0.023 0.000 1.435 85 N HN 1.048 nan 8.380 nan 0.000 0.532 86 H N -1.197 117.890 119.070 0.028 0.000 2.456 86 H HA 0.123 4.679 4.556 0.001 0.000 0.296 86 H C 0.875 176.203 175.328 0.001 0.000 1.079 86 H CA 1.485 57.563 56.048 0.051 0.000 1.322 86 H CB -0.155 29.687 29.762 0.133 0.000 1.388 86 H HN 0.382 nan 8.280 nan 0.000 0.538 87 L N 0.828 121.772 121.223 -0.464 0.000 2.049 87 L HA -0.078 4.262 4.340 0.000 0.000 0.203 87 L C 2.857 179.627 176.870 -0.167 0.000 1.074 87 L CA 1.156 55.804 54.840 -0.319 0.000 0.749 87 L CB -0.734 41.124 42.059 -0.335 0.000 0.907 87 L HN 0.487 nan 8.230 nan 0.000 0.439 88 S N -0.143 115.456 115.700 -0.168 0.000 2.442 88 S HA -0.056 4.415 4.470 0.000 0.000 0.236 88 S C 1.777 176.294 174.600 -0.139 0.000 1.007 88 S CA 1.017 59.136 58.200 -0.135 0.000 0.965 88 S CB -0.358 62.759 63.200 -0.138 0.000 0.773 88 S HN 0.412 nan 8.310 nan 0.000 0.504 89 L N -0.391 120.716 121.223 -0.194 0.000 2.609 89 L HA 0.429 4.770 4.340 0.000 0.000 0.230 89 L C 1.906 178.734 176.870 -0.069 0.000 1.064 89 L CA 0.352 55.053 54.840 -0.230 0.000 0.873 89 L CB -0.186 41.488 42.059 -0.641 0.000 1.139 89 L HN 0.513 nan 8.230 nan 0.000 0.490 90 G N 0.336 109.115 108.800 -0.035 0.000 2.157 90 G HA2 -0.309 3.651 3.960 0.000 0.000 0.248 90 G HA3 -0.309 3.651 3.960 0.000 0.000 0.248 90 G C -0.026 175.020 174.900 0.245 0.000 0.979 90 G CA 0.390 45.556 45.100 0.110 0.000 0.650 90 G HN 0.466 nan 8.290 nan 0.000 0.529 91 Y N -2.677 117.704 120.300 0.135 0.000 2.677 91 Y HA 0.733 5.283 4.550 -0.000 0.000 0.334 91 Y C -0.676 175.373 175.900 0.249 0.000 1.196 91 Y CA -2.062 56.107 58.100 0.115 0.000 1.059 91 Y CB 0.488 38.930 38.460 -0.029 0.000 1.315 91 Y HN 0.667 nan 8.280 nan 0.000 0.455 92 W N 0.333 121.664 121.300 0.052 0.000 3.062 92 W HA 0.649 5.309 4.660 -0.000 0.000 0.336 92 W C -2.473 173.949 176.519 -0.162 0.000 1.224 92 W CA -1.970 55.246 57.345 -0.215 0.000 1.159 92 W CB 0.867 30.230 29.460 -0.161 0.000 1.454 92 W HN 0.763 nan 8.180 nan 0.000 0.569 93 Y N 2.633 122.852 120.300 -0.135 0.000 2.335 93 Y HA 0.205 4.755 4.550 0.000 0.000 0.339 93 Y C 0.202 175.947 175.900 -0.258 0.000 0.987 93 Y CA -0.653 57.270 58.100 -0.296 0.000 1.140 93 Y CB 1.324 39.605 38.460 -0.298 0.000 1.173 93 Y HN 0.260 nan 8.280 nan 0.000 0.486 94 N N 3.876 122.375 118.700 -0.335 0.000 2.407 94 N HA 0.207 4.947 4.740 0.000 0.000 0.277 94 N C -1.746 173.670 175.510 -0.156 0.000 0.995 94 N CA -0.911 52.005 53.050 -0.223 0.000 0.903 94 N CB 0.723 38.868 38.487 -0.571 0.000 1.218 94 N HN 0.434 nan 8.380 nan 0.000 0.487 95 W N 5.501 126.802 121.300 0.002 0.000 2.419 95 W HA 0.342 5.003 4.660 0.001 0.000 0.312 95 W C 0.655 177.175 176.519 0.002 0.000 1.323 95 W CA -0.562 56.785 57.345 0.003 0.000 1.293 95 W CB 0.054 29.532 29.460 0.032 0.000 1.324 95 W HN 0.349 nan 8.180 nan 0.000 0.512 96 I N -0.117 120.548 120.570 0.158 0.000 2.797 96 I HA 0.544 4.714 4.170 0.000 0.000 0.307 96 I C -0.098 176.094 176.117 0.126 0.000 1.033 96 I CA -1.675 59.681 61.300 0.093 0.000 1.071 96 I CB 1.461 39.451 38.000 -0.017 0.000 1.255 96 I HN 0.113 nan 8.210 nan 0.000 0.445 97 K N 2.442 122.902 120.400 0.100 0.000 2.448 97 K HA -0.024 4.296 4.320 0.000 0.000 0.278 97 K C 0.259 176.922 176.600 0.105 0.000 1.009 97 K CA 0.158 56.516 56.287 0.117 0.000 0.995 97 K CB 0.493 33.045 32.500 0.087 0.000 0.917 97 K HN 0.649 nan 8.250 nan 0.000 0.481 98 Y N 2.985 123.302 120.300 0.029 0.000 2.151 98 Y HA -0.341 4.210 4.550 0.000 0.000 0.284 98 Y C 2.305 178.173 175.900 -0.054 0.000 1.166 98 Y CA 2.393 60.490 58.100 -0.005 0.000 1.163 98 Y CB -0.145 38.341 38.460 0.044 0.000 0.974 98 Y HN 0.746 nan 8.280 nan 0.000 0.511 99 S N -1.080 114.656 115.700 0.060 0.000 2.442 99 S HA -0.160 4.311 4.470 0.000 0.000 0.236 99 S C 1.274 175.829 174.600 -0.075 0.000 1.007 99 S CA 1.354 59.549 58.200 -0.010 0.000 0.965 99 S CB -0.333 62.911 63.200 0.074 0.000 0.773 99 S HN 0.488 nan 8.310 nan 0.000 0.504 100 D N 1.898 122.251 120.400 -0.078 0.000 2.319 100 D HA 0.063 4.704 4.640 0.000 0.000 0.230 100 D C 2.002 178.202 176.300 -0.168 0.000 1.094 100 D CA 0.106 54.060 54.000 -0.077 0.000 0.856 100 D CB -0.120 40.660 40.800 -0.034 0.000 0.915 100 D HN 0.712 nan 8.370 nan 0.000 0.517 101 R N 0.070 120.359 120.500 -0.351 0.000 2.075 101 R HA -0.103 4.237 4.340 0.000 0.000 0.232 101 R C 1.655 177.693 176.300 -0.437 0.000 1.126 101 R CA 0.970 56.776 56.100 -0.491 0.000 0.963 101 R CB -0.981 28.846 30.300 -0.787 0.000 0.858 101 R HN 0.126 nan 8.270 nan 0.000 0.435 102 F N 2.145 122.000 119.950 -0.159 0.000 2.186 102 F HA -0.087 4.440 4.527 0.000 0.000 0.299 102 F C 2.031 177.779 175.800 -0.087 0.000 1.090 102 F CA 1.022 58.952 58.000 -0.117 0.000 1.307 102 F CB -0.185 38.755 39.000 -0.100 0.000 1.019 102 F HN -0.000 nan 8.300 nan 0.000 0.489 103 D N 0.303 120.750 120.400 0.078 0.000 2.144 103 D HA -0.097 4.543 4.640 0.000 0.000 0.199 103 D C 1.300 177.597 176.300 -0.006 0.000 0.984 103 D CA 1.043 55.063 54.000 0.033 0.000 0.834 103 D CB -0.233 40.578 40.800 0.018 0.000 0.955 103 D HN 0.085 nan 8.370 nan 0.000 0.465 107 K N 0.912 121.307 120.400 -0.007 0.000 2.458 107 K HA 0.385 4.706 4.320 0.000 0.000 0.194 107 K C 1.017 177.609 176.600 -0.014 0.000 1.024 107 K CA 0.709 56.991 56.287 -0.009 0.000 1.108 107 K CB 1.096 33.590 32.500 -0.009 0.000 0.846 107 K HN 0.214 nan 8.250 nan 0.000 0.518 108 G N 1.179 109.966 108.800 -0.021 0.000 2.175 108 G HA2 -0.276 3.684 3.960 0.000 0.000 0.244 108 G HA3 -0.276 3.684 3.960 0.000 0.000 0.244 108 G C 0.251 175.124 174.900 -0.044 0.000 0.982 108 G CA 0.017 45.103 45.100 -0.023 0.000 0.641 108 G HN 0.457 nan 8.290 nan 0.000 0.527 109 A N -0.175 122.602 122.820 -0.072 0.000 2.407 109 A HA 0.684 5.004 4.320 0.000 0.000 0.248 109 A C 0.472 177.990 177.584 -0.111 0.000 1.082 109 A CA 0.660 52.629 52.037 -0.113 0.000 0.785 109 A CB 0.444 19.349 19.000 -0.158 0.000 1.020 109 A HN 0.526 nan 8.150 nan 0.000 0.489 113 R N 3.330 123.896 120.500 0.110 0.000 2.716 113 R HA 0.874 5.214 4.340 0.000 0.000 0.271 113 R C -1.937 174.508 176.300 0.243 0.000 1.028 113 R CA -0.837 55.394 56.100 0.217 0.000 0.883 113 R CB 1.464 31.863 30.300 0.166 0.000 1.250 113 R HN 0.562 nan 8.270 nan 0.000 0.465 114 C N 2.020 121.464 119.300 0.240 0.000 2.346 114 C HA 0.751 5.211 4.460 0.000 0.000 0.326 114 C C 1.269 176.245 174.990 -0.023 0.000 1.224 114 C CA 0.587 59.619 59.018 0.023 0.000 1.408 114 C CB 0.273 27.855 27.740 -0.264 0.000 2.089 114 C HN 1.169 nan 8.230 nan 0.000 0.456 115 G N 3.805 112.609 108.800 0.008 0.000 2.685 115 G HA2 -0.286 3.674 3.960 0.000 0.000 0.329 115 G HA3 -0.286 3.674 3.960 0.000 0.000 0.329 115 G C 0.446 175.384 174.900 0.064 0.000 1.271 115 G CA 1.125 46.233 45.100 0.013 0.000 1.003 115 G HN 0.651 nan 8.290 nan 0.000 0.549 116 D N 0.821 121.252 120.400 0.052 0.000 2.328 116 D HA 0.343 4.984 4.640 0.000 0.000 0.221 116 D C 0.869 177.278 176.300 0.183 0.000 1.072 116 D CA 0.980 55.054 54.000 0.123 0.000 0.850 116 D CB 0.427 41.278 40.800 0.085 0.000 0.922 116 D HN 0.360 nan 8.370 nan 0.000 0.516 117 S N 0.398 116.185 115.700 0.146 0.000 2.475 117 S HA 0.591 5.061 4.470 0.000 0.000 0.298 117 S C -0.762 174.104 174.600 0.442 0.000 1.119 117 S CA -0.793 57.518 58.200 0.184 0.000 1.085 117 S CB 0.261 63.371 63.200 -0.150 0.000 1.028 117 S HN 0.085 nan 8.310 nan 0.000 0.489 118 F N 2.100 122.233 119.950 0.305 0.000 2.588 118 F HA 0.764 5.291 4.527 0.000 0.000 0.310 118 F C -3.096 172.747 175.800 0.072 0.000 1.082 118 F CA -2.874 55.198 58.000 0.120 0.000 0.929 118 F CB 0.451 39.476 39.000 0.042 0.000 1.254 118 F HN 0.269 nan 8.300 nan 0.000 0.455 119 P HA 0.334 nan 4.420 nan 0.000 0.269 119 P C -0.944 176.490 177.300 0.223 0.000 1.209 119 P CA 0.108 63.245 63.100 0.062 0.000 0.776 119 P CB 1.120 32.803 31.700 -0.029 0.000 0.876 120 I N 2.414 123.128 120.570 0.240 0.000 2.644 120 I HA 0.365 4.536 4.170 0.000 0.000 0.291 120 I C -1.803 174.572 176.117 0.430 0.000 1.180 120 I CA -1.200 60.288 61.300 0.312 0.000 1.040 120 I CB 1.690 39.777 38.000 0.145 0.000 1.255 120 I HN 0.068 nan 8.210 nan 0.000 0.422 121 L N 8.314 129.796 121.223 0.432 0.000 2.294 121 L HA 0.435 4.776 4.340 0.000 0.000 0.283 121 L C -1.252 175.788 176.870 0.283 0.000 1.015 121 L CA -0.142 54.894 54.840 0.326 0.000 0.831 121 L CB 1.136 43.270 42.059 0.125 0.000 1.217 121 L HN 0.691 nan 8.230 nan 0.000 0.420 122 W N 4.675 125.953 121.300 -0.035 0.000 1.836 122 W HA 0.222 4.882 4.660 0.000 0.000 0.449 122 W C 1.165 177.560 176.519 -0.207 0.000 0.787 122 W CA -0.371 56.824 57.345 -0.249 0.000 1.729 122 W CB -0.043 28.979 29.460 -0.729 0.000 1.802 122 W HN 0.877 nan 8.180 nan 0.000 0.257 123 S N 0.904 116.674 115.700 0.115 0.000 2.402 123 S HA -0.160 4.310 4.470 0.000 0.000 0.229 123 S C 1.030 175.582 174.600 -0.080 0.000 1.021 123 S CA 1.166 59.345 58.200 -0.034 0.000 0.974 123 S CB 0.038 63.214 63.200 -0.041 0.000 0.800 123 S HN 0.356 nan 8.310 nan 0.000 0.484 124 E N 1.078 121.281 120.200 0.004 0.000 2.444 124 E HA 0.182 4.533 4.350 0.000 0.000 0.191 124 E C 0.352 176.833 176.600 -0.198 0.000 1.041 124 E CA -0.198 56.173 56.400 -0.049 0.000 0.883 124 E CB -0.125 29.602 29.700 0.043 0.000 1.024 124 E HN 0.572 nan 8.360 nan 0.000 0.470 125 R N 2.630 122.774 120.500 -0.592 0.000 2.502 125 R HA 0.022 4.362 4.340 0.000 0.000 0.292 125 R C -2.245 173.691 176.300 -0.606 0.000 0.998 125 R CA -1.081 54.353 56.100 -1.111 0.000 1.056 125 R CB 0.134 29.309 30.300 -1.875 0.000 0.939 125 R HN -0.222 nan 8.270 nan 0.000 0.411 126 P HA 0.023 nan 4.420 nan 0.000 0.264 126 P C 0.196 177.307 177.300 -0.315 0.000 1.193 126 P CA 0.998 63.924 63.100 -0.290 0.000 0.763 126 P CB 0.865 32.447 31.700 -0.198 0.000 0.810 127 G N 1.797 110.451 108.800 -0.244 0.000 2.176 127 G HA2 0.095 4.055 3.960 0.000 0.000 0.253 127 G HA3 0.095 4.055 3.960 0.000 0.000 0.253 127 G C 0.338 175.089 174.900 -0.248 0.000 0.979 127 G CA -0.083 44.883 45.100 -0.223 0.000 0.641 127 G HN 1.077 nan 8.290 nan 0.000 0.530 128 G N -1.345 107.278 108.800 -0.294 0.000 2.521 128 G HA2 0.596 4.556 3.960 0.000 0.000 0.589 128 G HA3 0.596 4.556 3.960 0.000 0.000 0.589 128 G C -0.026 174.646 174.900 -0.381 0.000 1.501 128 G CA 0.800 45.724 45.100 -0.292 0.000 0.887 128 G HN 2.049 nan 8.290 nan 0.000 0.654 129 A N 1.287 123.916 122.820 -0.318 0.000 2.466 129 A HA 0.727 5.047 4.320 0.000 0.000 0.238 129 A C 0.427 177.835 177.584 -0.293 0.000 1.074 129 A CA 0.304 52.150 52.037 -0.319 0.000 0.774 129 A CB 0.347 19.217 19.000 -0.216 0.000 1.015 129 A HN 1.335 nan 8.150 nan 0.000 0.498 130 L N 1.109 122.182 121.223 -0.251 0.000 2.401 130 L HA 0.487 4.827 4.340 0.000 0.000 0.266 130 L C -0.955 176.011 176.870 0.161 0.000 0.991 130 L CA -0.830 53.961 54.840 -0.081 0.000 0.818 130 L CB 1.944 43.947 42.059 -0.093 0.000 1.321 130 L HN 0.680 nan 8.230 nan 0.000 0.413 131 L N 1.783 123.140 121.223 0.223 0.000 2.296 131 L HA 0.889 5.229 4.340 0.000 0.000 0.286 131 L C 0.022 177.096 176.870 0.341 0.000 1.023 131 L CA 0.422 55.450 54.840 0.314 0.000 0.812 131 L CB 1.374 43.553 42.059 0.200 0.000 1.223 131 L HN 0.653 nan 8.230 nan 0.000 0.421 132 G N 3.130 112.111 108.800 0.302 0.000 3.039 132 G HA2 0.433 4.393 3.960 0.000 0.000 0.202 132 G HA3 0.433 4.393 3.960 0.000 0.000 0.202 132 G C -1.763 173.159 174.900 0.036 0.000 1.151 132 G CA -0.010 45.106 45.100 0.027 0.000 0.836 132 G HN 0.686 nan 8.290 nan 0.000 0.598 133 Y N -1.295 118.815 120.300 -0.316 0.000 2.553 133 Y HA 0.830 5.381 4.550 0.001 0.000 0.347 133 Y C -0.324 175.296 175.900 -0.466 0.000 1.019 133 Y CA -1.314 56.631 58.100 -0.259 0.000 1.032 133 Y CB 1.557 39.977 38.460 -0.067 0.000 1.284 133 Y HN 0.806 nan 8.280 nan 0.000 0.466 134 A N 2.132 124.559 122.820 -0.656 0.000 2.325 134 A HA 0.515 4.835 4.320 0.000 0.000 0.333 134 A C -1.516 175.624 177.584 -0.739 0.000 1.155 134 A CA -0.550 50.954 52.037 -0.888 0.000 0.814 134 A CB 1.036 19.418 19.000 -1.029 0.000 1.206 134 A HN 0.801 nan 8.150 nan 0.000 0.482 135 D N 0.830 120.978 120.400 -0.419 0.000 2.392 135 D HA 0.194 4.834 4.640 0.000 0.000 0.228 135 D C 0.522 176.822 176.300 0.001 0.000 1.074 135 D CA -0.290 53.650 54.000 -0.101 0.000 0.838 135 D CB 0.826 41.582 40.800 -0.072 0.000 1.067 135 D HN 0.435 nan 8.370 nan 0.000 0.511 136 N N 2.966 121.767 118.700 0.168 0.000 2.585 136 N HA -0.094 4.646 4.740 0.000 0.000 0.188 136 N C 1.102 176.702 175.510 0.151 0.000 1.102 136 N CA 0.954 54.170 53.050 0.276 0.000 0.920 136 N CB 0.249 38.942 38.487 0.343 0.000 0.963 136 N HN 0.377 nan 8.380 nan 0.000 0.447 137 K N -1.255 119.202 120.400 0.094 0.000 1.995 137 K HA -0.014 4.306 4.320 0.000 0.000 0.207 137 K C 1.856 178.487 176.600 0.051 0.000 1.041 137 K CA 1.720 58.046 56.287 0.064 0.000 0.942 137 K CB -0.274 32.253 32.500 0.044 0.000 0.731 137 K HN 0.329 nan 8.250 nan 0.000 0.439 138 T N -1.231 113.339 114.554 0.026 0.000 3.067 138 T HA 0.051 4.402 4.350 0.000 0.000 0.257 138 T C 0.211 174.918 174.700 0.013 0.000 1.105 138 T CA 0.219 62.323 62.100 0.006 0.000 1.104 138 T CB -0.123 68.729 68.868 -0.027 0.000 0.925 138 T HN 0.288 nan 8.240 nan 0.000 0.498 139 E N 0.542 120.762 120.200 0.033 0.000 2.637 139 E HA -0.146 4.205 4.350 0.000 0.000 0.265 139 E C -0.617 175.952 176.600 -0.052 0.000 1.073 139 E CA 0.211 56.644 56.400 0.056 0.000 0.778 139 E CB -1.987 27.787 29.700 0.123 0.000 1.362 139 E HN 0.657 nan 8.360 nan 0.000 0.413 140 I N 0.681 121.176 120.570 -0.125 0.000 2.359 140 I HA 0.460 4.630 4.170 0.000 0.000 0.294 140 I C 0.553 176.463 176.117 -0.344 0.000 0.987 140 I CA -0.604 60.578 61.300 -0.196 0.000 1.225 140 I CB 1.458 39.360 38.000 -0.164 0.000 1.366 140 I HN 0.101 nan 8.210 nan 0.000 0.466 141 A N 7.253 129.855 122.820 -0.363 0.000 2.290 141 A HA 0.691 5.011 4.320 0.000 0.000 0.310 141 A C -0.272 176.946 177.584 -0.610 0.000 1.202 141 A CA -0.531 51.184 52.037 -0.537 0.000 0.837 141 A CB 0.514 19.299 19.000 -0.357 0.000 1.139 141 A HN 0.754 nan 8.150 nan 0.000 0.509 142 R N 1.058 120.989 120.500 -0.949 0.000 2.534 142 R HA 0.594 4.934 4.340 0.000 0.000 0.301 142 R C -1.892 173.895 176.300 -0.856 0.000 0.961 142 R CA -0.218 55.473 56.100 -0.682 0.000 0.871 142 R CB 1.667 31.611 30.300 -0.594 0.000 1.170 142 R HN 0.641 nan 8.270 nan 0.000 0.446 143 F N 0.828 120.816 119.950 0.063 0.000 2.539 143 F HA 0.240 4.767 4.527 0.001 0.000 0.328 143 F C 0.273 176.202 175.800 0.216 0.000 1.148 143 F CA -0.881 57.210 58.000 0.152 0.000 0.940 143 F CB 2.084 41.209 39.000 0.209 0.000 1.194 143 F HN 0.380 nan 8.300 nan 0.000 0.438 144 S N 2.233 118.117 115.700 0.307 0.000 2.513 144 S HA 0.720 5.191 4.470 0.000 0.000 0.276 144 S C -0.906 173.864 174.600 0.285 0.000 1.254 144 S CA -0.381 57.967 58.200 0.247 0.000 1.053 144 S CB 0.359 63.667 63.200 0.179 0.000 0.958 144 S HN 0.860 nan 8.310 nan 0.000 0.491 145 H N -1.297 117.819 119.070 0.076 0.000 3.140 145 H HA 0.430 4.987 4.556 0.000 0.000 0.336 145 H C -1.097 174.240 175.328 0.016 0.000 1.142 145 H CA -0.842 55.218 56.048 0.021 0.000 1.308 145 H CB 0.232 29.986 29.762 -0.013 0.000 1.970 145 H HN 0.462 nan 8.280 nan 0.000 0.521 146 D N 2.527 122.888 120.400 -0.066 0.000 2.837 146 D HA -0.192 4.448 4.640 0.000 0.000 0.230 146 D C 1.283 177.503 176.300 -0.134 0.000 1.152 146 D CA 2.075 56.017 54.000 -0.097 0.000 0.736 146 D CB -1.424 39.324 40.800 -0.086 0.000 1.084 146 D HN 1.580 nan 8.370 nan 0.000 0.429 147 G N -0.620 108.124 108.800 -0.093 0.000 2.179 147 G HA2 -0.356 3.604 3.960 0.000 0.000 0.260 147 G HA3 -0.356 3.604 3.960 0.000 0.000 0.260 147 G C 0.335 175.182 174.900 -0.089 0.000 0.977 147 G CA 1.052 46.114 45.100 -0.063 0.000 0.641 147 G HN 0.510 nan 8.290 nan 0.000 0.533 148 K N -1.153 119.134 120.400 -0.189 0.000 2.346 148 K HA 0.783 5.103 4.320 0.000 0.000 0.238 148 K C -0.657 175.885 176.600 -0.096 0.000 1.039 148 K CA -0.863 55.322 56.287 -0.170 0.000 0.861 148 K CB 2.804 35.144 32.500 -0.267 0.000 1.278 148 K HN 0.101 nan 8.250 nan 0.000 0.460 149 V N 2.108 122.027 119.914 0.008 0.000 2.443 149 V HA 0.200 4.320 4.120 0.000 0.000 0.293 149 V C -1.065 175.126 176.094 0.163 0.000 1.021 149 V CA -1.022 61.344 62.300 0.110 0.000 0.848 149 V CB 1.482 33.352 31.823 0.078 0.000 0.998 149 V HN 0.673 nan 8.190 nan 0.000 0.424 150 D N 3.537 124.127 120.400 0.316 0.000 2.341 150 D HA 0.384 5.025 4.640 0.000 0.000 0.245 150 D C 0.013 176.442 176.300 0.216 0.000 1.106 150 D CA 0.080 54.272 54.000 0.320 0.000 0.905 150 D CB 1.315 42.402 40.800 0.478 0.000 1.202 150 D HN 0.586 nan 8.370 nan 0.000 0.426 151 E N 0.393 120.664 120.200 0.118 0.000 2.224 151 E HA 0.510 4.860 4.350 0.000 0.000 0.265 151 E C -1.076 175.515 176.600 -0.014 0.000 0.878 151 E CA -0.794 55.614 56.400 0.014 0.000 0.759 151 E CB 2.240 31.923 29.700 -0.028 0.000 1.164 151 E HN 0.049 nan 8.360 nan 0.000 0.414 152 V N 1.930 121.804 119.914 -0.066 0.000 2.841 152 V HA 0.581 4.701 4.120 0.000 0.000 0.310 152 V C -0.323 175.668 176.094 -0.172 0.000 1.090 152 V CA -0.605 61.605 62.300 -0.151 0.000 0.930 152 V CB 1.919 33.547 31.823 -0.325 0.000 1.014 152 V HN 0.859 nan 8.190 nan 0.000 0.425 153 S N 1.852 117.459 115.700 -0.155 0.000 2.776 153 S HA 0.980 5.450 4.470 0.000 0.000 0.292 153 S C 0.166 174.704 174.600 -0.103 0.000 1.187 153 S CA 0.131 58.250 58.200 -0.135 0.000 0.834 153 S CB 1.433 64.579 63.200 -0.090 0.000 1.199 153 S HN 2.395 nan 8.310 nan 0.000 0.514 154 G N 1.552 110.320 108.800 -0.052 0.000 2.552 154 G HA2 -0.281 3.679 3.960 0.000 0.000 0.265 154 G HA3 -0.281 3.679 3.960 0.000 0.000 0.265 154 G C 0.999 175.894 174.900 -0.008 0.000 1.234 154 G CA 1.273 46.367 45.100 -0.010 0.000 0.944 154 G HN 2.197 nan 8.290 nan 0.000 0.568 155 S N -0.032 115.669 115.700 0.001 0.000 2.474 155 S HA 0.226 4.696 4.470 0.000 0.000 0.235 155 S C 2.550 177.135 174.600 -0.026 0.000 0.997 155 S CA 1.771 59.979 58.200 0.013 0.000 0.949 155 S CB -0.375 62.836 63.200 0.017 0.000 0.766 155 S HN 2.157 nan 8.310 nan 0.000 0.517 156 A N 1.545 124.317 122.820 -0.080 0.000 2.125 156 A HA 0.236 4.556 4.320 0.000 0.000 0.219 156 A C 2.104 179.560 177.584 -0.213 0.000 1.156 156 A CA 0.897 52.848 52.037 -0.144 0.000 0.671 156 A CB -0.685 18.194 19.000 -0.202 0.000 0.794 156 A HN 0.608 nan 8.150 nan 0.000 0.459 157 L N -1.316 119.786 121.223 -0.202 0.000 2.395 157 L HA -0.047 4.293 4.340 0.000 0.000 0.218 157 L C 2.904 179.727 176.870 -0.079 0.000 1.130 157 L CA 0.526 55.197 54.840 -0.282 0.000 0.826 157 L CB -0.555 41.170 42.059 -0.556 0.000 0.941 157 L HN 0.420 nan 8.230 nan 0.000 0.451 158 A N 0.804 123.649 122.820 0.043 0.000 1.927 158 A HA -0.204 4.116 4.320 0.000 0.000 0.220 158 A C 1.093 178.754 177.584 0.129 0.000 1.185 158 A CA 1.569 53.694 52.037 0.146 0.000 0.639 158 A CB -0.726 18.333 19.000 0.097 0.000 0.820 158 A HN 0.535 nan 8.150 nan 0.000 0.451 162 I N -0.924 119.858 120.570 0.354 0.000 3.002 162 I HA 0.660 4.830 4.170 0.000 0.000 0.310 162 I C -0.842 175.184 176.117 -0.152 0.000 1.087 162 I CA -1.003 60.406 61.300 0.181 0.000 1.017 162 I CB 2.376 40.490 38.000 0.190 0.000 1.226 162 I HN 0.403 nan 8.210 nan 0.000 0.443 163 I N 3.235 123.530 120.570 -0.459 0.000 2.325 163 I HA 0.493 4.663 4.170 0.000 0.000 0.291 163 I C 0.405 176.279 176.117 -0.406 0.000 1.019 163 I CA -0.284 60.599 61.300 -0.696 0.000 1.302 163 I CB 1.499 38.899 38.000 -0.999 0.000 1.401 163 I HN 0.746 nan 8.210 nan 0.000 0.485 164 A N 6.977 129.590 122.820 -0.345 0.000 2.290 164 A HA 0.558 4.878 4.320 0.000 0.000 0.310 164 A C -0.026 177.409 177.584 -0.249 0.000 1.202 164 A CA -0.667 51.201 52.037 -0.281 0.000 0.837 164 A CB 0.402 19.237 19.000 -0.275 0.000 1.139 164 A HN 0.719 nan 8.150 nan 0.000 0.509 165 R N 2.478 122.876 120.500 -0.171 0.000 2.291 165 R HA 0.174 4.514 4.340 0.000 0.000 0.333 165 R C -0.590 175.566 176.300 -0.240 0.000 1.082 165 R CA -0.085 55.937 56.100 -0.129 0.000 0.948 165 R CB 0.467 30.688 30.300 -0.132 0.000 1.009 165 R HN 0.626 nan 8.270 nan 0.000 0.460 166 E N 4.207 124.129 120.200 -0.463 0.000 2.223 166 E HA 0.010 4.360 4.350 0.000 0.000 0.282 166 E C 0.646 177.146 176.600 -0.168 0.000 1.046 166 E CA -0.009 56.094 56.400 -0.495 0.000 0.857 166 E CB 1.174 30.195 29.700 -1.131 0.000 1.055 166 E HN 0.558 nan 8.360 nan 0.000 0.409 167 L N 2.290 123.491 121.223 -0.037 0.000 2.554 167 L HA 0.077 4.417 4.340 0.000 0.000 0.225 167 L C 0.482 177.425 176.870 0.120 0.000 1.104 167 L CA 0.481 55.363 54.840 0.071 0.000 0.866 167 L CB -0.016 42.068 42.059 0.041 0.000 1.047 167 L HN 0.214 nan 8.230 nan 0.000 0.468 168 K N -0.159 120.313 120.400 0.120 0.000 2.443 168 K HA 0.720 5.040 4.320 0.000 0.000 0.252 168 K C -0.118 176.601 176.600 0.198 0.000 0.933 168 K CA -0.503 55.870 56.287 0.144 0.000 0.792 168 K CB 2.204 34.757 32.500 0.087 0.000 1.185 168 K HN -0.027 nan 8.250 nan 0.000 0.425 169 G N 0.749 109.670 108.800 0.202 0.000 2.781 169 G HA2 0.160 4.120 3.960 0.000 0.000 0.683 169 G HA3 0.160 4.120 3.960 0.000 0.000 0.683 169 G C -0.206 174.726 174.900 0.054 0.000 1.390 169 G CA -0.583 44.600 45.100 0.139 0.000 0.850 169 G HN 0.978 nan 8.290 nan 0.000 0.557 170 G N -0.123 108.414 108.800 -0.438 0.000 2.735 170 G HA2 0.908 4.868 3.960 0.000 0.000 0.301 170 G HA3 0.908 4.868 3.960 0.000 0.000 0.301 170 G C -2.408 171.687 174.900 -1.343 0.000 1.279 170 G CA -0.608 43.694 45.100 -1.330 0.000 1.019 170 G HN 0.749 nan 8.290 nan 0.000 0.497 171 P HA 0.214 nan 4.420 nan 0.000 0.272 171 P C -2.024 174.750 177.300 -0.877 0.000 1.240 171 P CA -1.103 60.925 63.100 -1.787 0.000 0.791 171 P CB 0.849 31.773 31.700 -1.293 0.000 0.978 172 P HA -0.109 nan 4.420 nan 0.000 0.216 172 P C 0.390 177.264 177.300 -0.710 0.000 1.150 172 P CA 1.763 64.418 63.100 -0.741 0.000 0.837 172 P CB -0.326 30.763 31.700 -1.019 0.000 0.786 173 Y N -2.724 117.472 120.300 -0.174 0.000 2.658 173 Y HA 0.271 4.821 4.550 0.000 0.000 0.276 173 Y C 0.909 176.737 175.900 -0.119 0.000 1.167 173 Y CA -1.034 56.997 58.100 -0.116 0.000 1.230 173 Y CB -0.649 37.763 38.460 -0.080 0.000 1.144 173 Y HN -0.103 nan 8.280 nan 0.000 0.529 174 C N 1.782 121.015 119.300 -0.113 0.000 2.648 174 C HA 0.072 4.532 4.460 0.000 0.000 0.419 174 C C 1.331 176.305 174.990 -0.027 0.000 1.352 174 C CA 0.247 59.214 59.018 -0.086 0.000 1.816 174 C CB -0.123 27.503 27.740 -0.190 0.000 2.598 174 C HN 0.670 nan 8.230 nan 0.000 0.598 175 E N 2.800 123.004 120.200 0.007 0.000 2.499 175 E HA 0.124 4.474 4.350 0.000 0.000 0.199 175 E C 0.843 177.454 176.600 0.017 0.000 1.016 175 E CA -0.337 56.070 56.400 0.012 0.000 0.933 175 E CB 0.162 29.870 29.700 0.014 0.000 1.050 175 E HN 0.895 nan 8.360 nan 0.000 0.462 176 C N -0.261 119.060 119.300 0.034 0.000 2.745 176 C HA 0.162 4.622 4.460 0.000 0.000 0.387 176 C C 2.017 177.024 174.990 0.027 0.000 1.312 176 C CA -0.440 58.599 59.018 0.036 0.000 2.204 176 C CB 1.272 29.051 27.740 0.065 0.000 2.686 176 C HN 0.314 nan 8.230 nan 0.000 0.705 177 E N 0.461 120.668 120.200 0.013 0.000 2.106 177 E HA -0.146 4.204 4.350 0.000 0.000 0.192 177 E C 2.231 178.841 176.600 0.015 0.000 0.984 177 E CA 2.214 58.619 56.400 0.008 0.000 0.806 177 E CB -0.245 29.455 29.700 -0.001 0.000 0.750 177 E HN 0.952 nan 8.360 nan 0.000 0.458 178 E N -1.131 119.083 120.200 0.024 0.000 2.216 178 E HA -0.108 4.242 4.350 0.000 0.000 0.192 178 E C 1.997 178.626 176.600 0.047 0.000 0.988 178 E CA 1.048 57.470 56.400 0.036 0.000 0.834 178 E CB -0.513 29.211 29.700 0.040 0.000 0.772 178 E HN 0.186 nan 8.360 nan 0.000 0.479 179 C N 1.287 120.624 119.300 0.061 0.000 2.425 179 C HA -0.007 4.453 4.460 0.000 0.000 0.277 179 C C 2.437 177.426 174.990 -0.002 0.000 1.280 179 C CA 0.977 60.005 59.018 0.016 0.000 1.744 179 C CB -0.655 27.077 27.740 -0.014 0.000 1.989 179 C HN 0.430 nan 8.230 nan 0.000 0.491 180 K N 1.348 121.752 120.400 0.006 0.000 2.211 180 K HA -0.094 4.226 4.320 0.000 0.000 0.203 180 K C 1.714 178.316 176.600 0.002 0.000 1.050 180 K CA 1.559 57.847 56.287 0.001 0.000 0.945 180 K CB -0.097 32.406 32.500 0.004 0.000 0.732 180 K HN 0.625 nan 8.250 nan 0.000 0.451 181 S N 0.130 115.834 115.700 0.006 0.000 2.679 181 S HA 0.075 4.546 4.470 0.000 0.000 0.233 181 S C 0.112 174.716 174.600 0.006 0.000 0.951 181 S CA -0.472 57.732 58.200 0.006 0.000 0.973 181 S CB -0.094 63.111 63.200 0.009 0.000 0.778 181 S HN 0.191 nan 8.310 nan 0.000 0.477 182 E N 1.648 121.849 120.200 0.001 0.000 2.227 182 E HA 0.450 4.800 4.350 0.000 0.000 0.268 182 E C -2.628 173.970 176.600 -0.004 0.000 0.990 182 E CA -2.631 53.768 56.400 -0.001 0.000 0.856 182 E CB 0.733 30.428 29.700 -0.008 0.000 1.159 182 E HN 0.111 nan 8.360 nan 0.000 0.401 183 P HA 0.092 nan 4.420 nan 0.000 0.264 183 P C -2.450 174.846 177.300 -0.007 0.000 1.183 183 P CA -0.652 62.446 63.100 -0.003 0.000 0.763 183 P CB -0.209 31.490 31.700 -0.001 0.000 0.807 184 P HA 0.169 nan 4.420 nan 0.000 0.269 184 P C -0.157 177.139 177.300 -0.007 0.000 1.209 184 P CA 0.179 63.275 63.100 -0.006 0.000 0.776 184 P CB 0.861 32.559 31.700 -0.003 0.000 0.876 189 R N 2.042 122.591 120.500 0.081 0.000 2.537 189 R HA 0.393 4.733 4.340 0.000 0.000 0.280 189 R C -0.155 176.134 176.300 -0.019 0.000 1.058 189 R CA -0.282 55.813 56.100 -0.008 0.000 1.057 189 R CB 1.106 31.382 30.300 -0.040 0.000 0.973 189 R HN 0.525 nan 8.270 nan 0.000 0.438 190 V N 2.985 122.808 119.914 -0.152 0.000 2.572 190 V HA 0.018 4.138 4.120 0.000 0.000 0.291 190 V C 1.542 177.690 176.094 0.090 0.000 1.039 190 V CA 0.479 62.731 62.300 -0.079 0.000 1.055 190 V CB 1.118 32.800 31.823 -0.236 0.000 0.969 190 V HN 0.951 nan 8.190 nan 0.000 0.482 191 T N 1.814 116.458 114.554 0.150 0.000 3.044 191 T HA 0.389 4.740 4.350 0.000 0.000 0.260 191 T C 0.133 174.889 174.700 0.094 0.000 1.019 191 T CA -0.130 62.090 62.100 0.201 0.000 0.921 191 T CB -0.084 68.831 68.868 0.079 0.000 1.053 191 T HN 0.273 nan 8.240 nan 0.000 0.533 192 L N 2.063 123.364 121.223 0.130 0.000 2.309 192 L HA 0.471 4.811 4.340 0.000 0.000 0.282 192 L C -0.223 176.718 176.870 0.118 0.000 1.036 192 L CA -1.099 53.770 54.840 0.048 0.000 0.806 192 L CB 0.891 42.988 42.059 0.064 0.000 1.220 192 L HN 0.090 nan 8.230 nan 0.000 0.429 193 N N 1.443 120.148 118.700 0.008 0.000 2.412 193 N HA 0.027 4.768 4.740 0.000 0.000 0.254 193 N C -0.392 175.153 175.510 0.057 0.000 1.232 193 N CA 0.041 53.131 53.050 0.067 0.000 0.880 193 N CB 0.529 39.032 38.487 0.026 0.000 1.076 193 N HN 0.469 nan 8.380 nan 0.000 0.458 194 E N 1.880 122.080 120.200 -0.001 0.000 2.200 194 E HA 0.251 4.602 4.350 0.000 0.000 0.283 194 E C -1.650 174.815 176.600 -0.225 0.000 1.015 194 E CA -0.441 55.957 56.400 -0.003 0.000 0.819 194 E CB 0.483 30.237 29.700 0.090 0.000 1.081 194 E HN 0.394 nan 8.360 nan 0.000 0.397 195 W N 3.712 125.032 121.300 0.032 0.000 2.619 195 W HA 0.638 5.298 4.660 0.000 0.000 0.327 195 W C -0.547 175.906 176.519 -0.109 0.000 1.027 195 W CA -0.892 56.438 57.345 -0.024 0.000 1.233 195 W CB 1.704 31.170 29.460 0.010 0.000 1.370 195 W HN 0.611 nan 8.180 nan 0.000 0.453 196 A N 2.915 125.705 122.820 -0.050 0.000 2.312 196 A HA 0.543 4.863 4.320 0.000 0.000 0.326 196 A C -0.485 177.092 177.584 -0.013 0.000 1.172 196 A CA -0.641 51.288 52.037 -0.180 0.000 0.821 196 A CB 0.609 19.247 19.000 -0.604 0.000 1.166 196 A HN 0.546 nan 8.150 nan 0.000 0.493 197 D N 1.274 121.593 120.400 -0.135 0.000 2.277 197 D HA 0.548 5.189 4.640 0.000 0.000 0.249 197 D C -1.098 174.969 176.300 -0.388 0.000 1.134 197 D CA 0.981 54.913 54.000 -0.114 0.000 0.863 197 D CB 0.816 41.556 40.800 -0.099 0.000 1.143 197 D HN 0.338 nan 8.370 nan 0.000 0.458 198 F N 0.482 120.443 119.950 0.019 0.000 2.626 198 F HA 0.392 4.919 4.527 0.000 0.000 0.311 198 F C 0.582 176.413 175.800 0.052 0.000 1.088 198 F CA -1.071 56.940 58.000 0.018 0.000 0.949 198 F CB 1.766 40.751 39.000 -0.026 0.000 1.322 198 F HN -0.123 nan 8.300 nan 0.000 0.461 199 R N 0.333 120.986 120.500 0.254 0.000 2.540 199 R HA 0.536 4.877 4.340 0.000 0.000 0.287 199 R C -1.157 175.229 176.300 0.143 0.000 0.980 199 R CA -0.809 55.400 56.100 0.181 0.000 0.966 199 R CB 1.313 31.699 30.300 0.143 0.000 1.106 199 R HN 0.589 nan 8.270 nan 0.000 0.480 200 C N 1.605 120.963 119.300 0.097 0.000 2.611 200 C HA 0.184 4.644 4.460 0.000 0.000 0.416 200 C C 1.789 176.801 174.990 0.036 0.000 1.366 200 C CA 1.623 60.662 59.018 0.034 0.000 1.761 200 C CB -0.373 27.367 27.740 -0.000 0.000 2.619 200 C HN 1.119 nan 8.230 nan 0.000 0.606 201 G N 2.782 111.589 108.800 0.011 0.000 2.241 201 G HA2 -0.183 3.778 3.960 0.000 0.000 0.244 201 G HA3 -0.183 3.778 3.960 0.000 0.000 0.244 201 G C -0.155 174.776 174.900 0.051 0.000 0.998 201 G CA 0.284 45.399 45.100 0.025 0.000 0.621 201 G HN 0.716 nan 8.290 nan 0.000 0.519 202 D N 2.324 122.769 120.400 0.076 0.000 2.400 202 D HA 0.418 5.058 4.640 0.000 0.000 0.238 202 D C -1.918 174.428 176.300 0.077 0.000 1.157 202 D CA -0.808 53.256 54.000 0.106 0.000 0.889 202 D CB 0.433 41.355 40.800 0.203 0.000 1.199 202 D HN 0.147 nan 8.370 nan 0.000 0.436 203 P HA -0.070 nan 4.420 nan 0.000 0.266 203 P C 0.072 177.401 177.300 0.048 0.000 1.195 203 P CA -0.217 62.938 63.100 0.091 0.000 0.768 203 P CB 0.332 32.090 31.700 0.096 0.000 0.838 204 W N 6.437 127.677 121.300 -0.100 0.000 2.295 204 W HA 0.013 4.673 4.660 0.000 0.000 0.335 204 W C -1.784 174.633 176.519 -0.170 0.000 1.351 204 W CA -1.447 55.794 57.345 -0.174 0.000 1.273 204 W CB 0.321 29.698 29.460 -0.138 0.000 1.214 204 W HN 0.366 nan 8.180 nan 0.000 0.563 205 P HA -0.047 nan 4.420 nan 0.000 0.231 205 P C 1.111 178.226 177.300 -0.308 0.000 1.756 205 P CA 0.330 63.121 63.100 -0.516 0.000 0.990 205 P CB -0.656 30.627 31.700 -0.696 0.000 1.973 206 T N -2.392 112.167 114.554 0.008 0.000 2.918 206 T HA -0.174 4.176 4.350 0.000 0.000 0.271 206 T C 1.553 176.269 174.700 0.027 0.000 1.104 206 T CA 1.387 63.569 62.100 0.138 0.000 1.114 206 T CB -1.080 67.890 68.868 0.169 0.000 0.855 206 T HN 0.241 nan 8.240 nan 0.000 0.518 207 V N -1.550 118.361 119.914 -0.005 0.000 3.573 207 V HA 0.522 4.642 4.120 0.000 0.000 0.270 207 V C 0.950 177.009 176.094 -0.058 0.000 1.221 207 V CA 0.185 62.484 62.300 -0.001 0.000 1.163 207 V CB -0.856 30.995 31.823 0.047 0.000 0.847 207 V HN 0.559 nan 8.190 nan 0.000 0.468 208 G N 0.198 108.897 108.800 -0.169 0.000 3.013 208 G HA2 0.567 4.527 3.960 0.000 0.000 0.278 208 G HA3 0.567 4.527 3.960 0.000 0.000 0.278 208 G C -0.256 174.281 174.900 -0.605 0.000 1.353 208 G CA 0.078 44.901 45.100 -0.461 0.000 1.043 208 G HN 0.486 nan 8.290 nan 0.000 0.523 209 T N -0.151 113.764 114.554 -1.065 0.000 3.444 209 T HA 0.507 4.857 4.350 0.000 0.000 0.265 209 T C -2.568 171.965 174.700 -0.278 0.000 1.537 209 T CA -1.511 60.286 62.100 -0.504 0.000 1.530 209 T CB 1.060 69.743 68.868 -0.308 0.000 0.958 209 T HN 0.343 nan 8.240 nan 0.000 0.684 210 P HA 0.263 nan 4.420 nan 0.000 0.272 210 P C -0.294 177.204 177.300 0.330 0.000 1.230 210 P CA -0.393 62.796 63.100 0.149 0.000 0.788 210 P CB 1.017 32.672 31.700 -0.074 0.000 0.949 211 V N 3.077 123.215 119.914 0.374 0.000 2.334 211 V HA 0.260 4.380 4.120 0.000 0.000 0.267 211 V C 1.075 177.413 176.094 0.407 0.000 1.040 211 V CA -0.453 62.046 62.300 0.331 0.000 0.866 211 V CB 0.042 31.926 31.823 0.103 0.000 1.019 211 V HN 0.504 nan 8.190 nan 0.000 0.468 212 R N 4.161 124.824 120.500 0.272 0.000 2.390 212 R HA 0.579 4.919 4.340 0.000 0.000 0.291 212 R C 0.509 176.720 176.300 -0.148 0.000 1.070 212 R CA -0.257 55.740 56.100 -0.172 0.000 1.014 212 R CB 0.824 30.929 30.300 -0.324 0.000 1.007 212 R HN 0.819 nan 8.270 nan 0.000 0.466 213 A N 5.005 127.587 122.820 -0.397 0.000 2.573 213 A HA 0.042 4.363 4.320 0.000 0.000 0.250 213 A C 1.078 178.068 177.584 -0.990 0.000 1.049 213 A CA 0.354 51.853 52.037 -0.896 0.000 0.767 213 A CB -0.476 18.153 19.000 -0.619 0.000 0.965 213 A HN 1.075 nan 8.150 nan 0.000 0.514 214 L N 1.459 121.623 121.223 -1.765 0.000 4.491 214 L HA -0.356 3.984 4.340 0.000 0.000 0.433 214 L C 1.533 178.183 176.870 -0.367 0.000 1.135 214 L CA 0.694 54.959 54.840 -0.958 0.000 0.971 214 L CB -2.213 39.515 42.059 -0.552 0.000 1.949 214 L HN 1.891 nan 8.230 nan 0.000 0.953 215 G N 0.810 109.481 108.800 -0.215 0.000 2.233 215 G HA2 -0.328 3.632 3.960 0.000 0.000 0.270 215 G HA3 -0.328 3.632 3.960 0.000 0.000 0.270 215 G C 0.334 175.187 174.900 -0.078 0.000 1.011 215 G CA 1.306 46.389 45.100 -0.028 0.000 0.762 215 G HN 0.944 nan 8.290 nan 0.000 0.511 216 R N -2.706 117.695 120.500 -0.164 0.000 2.741 216 R HA 0.669 5.009 4.340 0.000 0.000 0.274 216 R C -0.279 175.912 176.300 -0.182 0.000 1.029 216 R CA -0.437 55.581 56.100 -0.137 0.000 0.880 216 R CB 0.070 30.304 30.300 -0.111 0.000 1.264 216 R HN 0.145 nan 8.270 nan 0.000 0.465 217 S N 0.998 116.614 115.700 -0.140 0.000 2.560 217 S HA 0.205 4.675 4.470 0.000 0.000 0.284 217 S C 0.318 174.819 174.600 -0.165 0.000 1.327 217 S CA -0.476 57.634 58.200 -0.150 0.000 1.055 217 S CB 0.129 63.264 63.200 -0.108 0.000 0.868 217 S HN 0.276 nan 8.310 nan 0.000 0.506 218 L N 2.030 123.141 121.223 -0.186 0.000 2.421 218 L HA 0.340 4.680 4.340 0.000 0.000 0.263 218 L C 0.411 177.193 176.870 -0.147 0.000 1.122 218 L CA -0.676 54.054 54.840 -0.184 0.000 0.804 218 L CB 0.522 42.455 42.059 -0.210 0.000 1.150 218 L HN 0.549 nan 8.230 nan 0.000 0.457 219 D N 0.949 121.269 120.400 -0.133 0.000 2.500 219 D HA 0.152 4.792 4.640 0.000 0.000 0.219 219 D C -0.152 176.074 176.300 -0.124 0.000 1.137 219 D CA -0.054 53.878 54.000 -0.113 0.000 0.946 219 D CB 0.684 41.428 40.800 -0.094 0.000 1.022 219 D HN 0.431 nan 8.370 nan 0.000 0.518 220 T N 2.138 116.612 114.554 -0.134 0.000 2.889 220 T HA 0.505 4.855 4.350 0.000 0.000 0.278 220 T C 0.264 174.878 174.700 -0.143 0.000 0.995 220 T CA -0.697 61.311 62.100 -0.153 0.000 0.966 220 T CB 0.497 69.260 68.868 -0.176 0.000 1.237 220 T HN 0.246 nan 8.240 nan 0.000 0.591 221 L N 2.139 123.259 121.223 -0.171 0.000 2.453 221 L HA 0.349 4.689 4.340 0.000 0.000 0.261 221 L C -1.996 174.846 176.870 -0.046 0.000 1.179 221 L CA -1.924 52.823 54.840 -0.155 0.000 0.813 221 L CB 0.264 42.108 42.059 -0.359 0.000 1.110 221 L HN 0.531 nan 8.230 nan 0.000 0.466 222 P HA 0.051 nan 4.420 nan 0.000 0.261 222 P C 0.564 177.908 177.300 0.074 0.000 1.183 222 P CA 0.881 64.004 63.100 0.038 0.000 0.761 222 P CB 0.566 32.303 31.700 0.061 0.000 0.785 223 G N 1.556 110.348 108.800 -0.013 0.000 2.179 223 G HA2 -0.152 3.808 3.960 0.000 0.000 0.220 223 G HA3 -0.152 3.808 3.960 0.000 0.000 0.220 223 G C -0.116 174.701 174.900 -0.137 0.000 0.990 223 G CA -0.437 44.633 45.100 -0.049 0.000 0.646 223 G HN 0.509 nan 8.290 nan 0.000 0.517 224 E N 0.714 120.811 120.200 -0.173 0.000 2.199 224 E HA 0.319 4.669 4.350 0.000 0.000 0.269 224 E C -0.407 175.960 176.600 -0.388 0.000 0.899 224 E CA -0.938 55.245 56.400 -0.360 0.000 0.772 224 E CB 1.277 30.819 29.700 -0.264 0.000 1.155 224 E HN 0.220 nan 8.360 nan 0.000 0.408 225 N N 3.207 121.538 118.700 -0.616 0.000 2.483 225 N HA 0.037 4.777 4.740 0.000 0.000 0.264 225 N C -1.797 173.537 175.510 -0.292 0.000 1.197 225 N CA -1.168 51.621 53.050 -0.434 0.000 0.927 225 N CB 1.061 39.224 38.487 -0.540 0.000 1.065 225 N HN 0.047 nan 8.380 nan 0.000 0.461 226 P HA -0.014 nan 4.420 nan 0.000 0.222 226 P C -0.719 176.474 177.300 -0.178 0.000 1.147 226 P CA 1.194 64.190 63.100 -0.173 0.000 0.790 226 P CB 0.238 31.858 31.700 -0.134 0.000 0.780 227 D N 0.606 120.920 120.400 -0.144 0.000 2.443 227 D HA 0.197 4.837 4.640 0.000 0.000 0.221 227 D C 0.065 176.277 176.300 -0.146 0.000 1.097 227 D CA 0.090 53.985 54.000 -0.175 0.000 0.865 227 D CB 0.660 41.432 40.800 -0.048 0.000 1.034 227 D HN 0.188 nan 8.370 nan 0.000 0.511 228 Q N 1.606 121.211 119.800 -0.325 0.000 2.353 228 Q HA 0.483 4.824 4.340 0.000 0.000 0.268 228 Q C -1.081 174.753 176.000 -0.277 0.000 1.045 228 Q CA -0.830 54.915 55.803 -0.097 0.000 0.811 228 Q CB 2.228 30.920 28.738 -0.077 0.000 1.305 228 Q HN 0.347 nan 8.270 nan 0.000 0.447 229 Y N -0.480 119.961 120.300 0.235 0.000 2.524 229 Y HA 0.402 4.952 4.550 0.001 0.000 0.344 229 Y C -0.133 175.905 175.900 0.231 0.000 1.012 229 Y CA -1.227 57.020 58.100 0.245 0.000 1.068 229 Y CB 1.267 39.913 38.460 0.310 0.000 1.249 229 Y HN 0.283 nan 8.280 nan 0.000 0.468 230 V N 2.811 122.959 119.914 0.389 0.000 2.521 230 V HA 0.533 4.653 4.120 0.000 0.000 0.286 230 V C 0.227 176.537 176.094 0.359 0.000 1.034 230 V CA 0.053 62.555 62.300 0.336 0.000 1.045 230 V CB -0.101 31.879 31.823 0.263 0.000 0.974 230 V HN 0.855 nan 8.190 nan 0.000 0.480 231 A N 5.379 128.442 122.820 0.404 0.000 2.515 231 A HA 0.918 5.239 4.320 0.000 0.000 0.296 231 A C -1.384 176.563 177.584 0.605 0.000 1.094 231 A CA -0.675 51.670 52.037 0.514 0.000 0.718 231 A CB 1.774 21.041 19.000 0.444 0.000 1.307 231 A HN 0.775 nan 8.150 nan 0.000 0.408 232 L N 0.266 121.784 121.223 0.491 0.000 2.365 232 L HA 0.902 5.242 4.340 0.000 0.000 0.273 232 L C -1.252 175.657 176.870 0.065 0.000 1.000 232 L CA -0.169 54.768 54.840 0.162 0.000 0.819 232 L CB 1.536 43.419 42.059 -0.293 0.000 1.284 232 L HN 0.821 nan 8.230 nan 0.000 0.418 233 W N 4.120 125.094 121.300 -0.543 0.000 3.017 233 W HA 0.623 5.283 4.660 0.000 0.000 0.341 233 W C -1.736 174.320 176.519 -0.772 0.000 1.180 233 W CA -0.896 56.017 57.345 -0.720 0.000 1.097 233 W CB 1.424 29.964 29.460 -1.532 0.000 1.468 233 W HN 0.373 nan 8.180 nan 0.000 0.584 234 Y N 2.388 122.184 120.300 -0.840 0.000 2.477 234 Y HA 0.462 5.012 4.550 0.000 0.000 0.347 234 Y C -0.156 175.017 175.900 -1.212 0.000 0.981 234 Y CA -0.902 56.726 58.100 -0.786 0.000 1.033 234 Y CB 2.284 40.457 38.460 -0.478 0.000 1.245 234 Y HN 0.035 nan 8.280 nan 0.000 0.455 235 Q N 1.143 120.340 119.800 -1.006 0.000 2.271 235 Q HA 0.319 4.659 4.340 0.000 0.000 0.268 235 Q C -0.354 175.021 176.000 -1.042 0.000 1.021 235 Q CA -0.675 54.363 55.803 -1.276 0.000 0.802 235 Q CB 2.103 29.656 28.738 -1.974 0.000 1.282 235 Q HN 0.802 nan 8.270 nan 0.000 0.431 236 S N 1.689 117.027 115.700 -0.604 0.000 3.549 236 S HA -0.245 4.225 4.470 0.000 0.000 0.366 236 S C 0.931 175.457 174.600 -0.123 0.000 1.012 236 S CA 1.390 59.449 58.200 -0.235 0.000 1.141 236 S CB -1.386 61.789 63.200 -0.042 0.000 0.910 236 S HN 1.180 nan 8.310 nan 0.000 0.471 237 G N -0.172 108.558 108.800 -0.117 0.000 2.196 237 G HA2 -0.317 3.644 3.960 0.000 0.000 0.268 237 G HA3 -0.317 3.644 3.960 0.000 0.000 0.268 237 G C -0.281 174.586 174.900 -0.055 0.000 0.975 237 G CA 0.775 45.874 45.100 -0.003 0.000 0.648 237 G HN 0.729 nan 8.290 nan 0.000 0.538 238 E N 1.568 121.584 120.200 -0.308 0.000 2.231 238 E HA 0.433 4.783 4.350 0.000 0.000 0.277 238 E C -2.406 173.924 176.600 -0.450 0.000 0.999 238 E CA -2.086 53.975 56.400 -0.564 0.000 0.827 238 E CB 1.785 31.244 29.700 -0.401 0.000 1.101 238 E HN 0.206 nan 8.360 nan 0.000 0.393 239 P HA 0.086 nan 4.420 nan 0.000 0.280 239 P C -0.607 176.465 177.300 -0.380 0.000 1.244 239 P CA -0.090 62.591 63.100 -0.698 0.000 0.784 239 P CB 1.094 32.523 31.700 -0.451 0.000 0.913 243 R N -0.727 119.644 120.500 -0.215 0.000 2.686 243 R HA 0.803 5.143 4.340 0.000 0.000 0.286 243 R C -0.404 175.962 176.300 0.111 0.000 0.969 243 R CA -0.867 55.267 56.100 0.058 0.000 0.898 243 R CB 1.953 32.329 30.300 0.127 0.000 1.183 243 R HN 0.930 nan 8.270 nan 0.000 0.456 244 I N -1.098 119.650 120.570 0.297 0.000 2.957 244 I HA 0.855 5.025 4.170 0.000 0.000 0.310 244 I C -1.265 175.256 176.117 0.674 0.000 1.063 244 I CA -1.105 60.383 61.300 0.314 0.000 1.033 244 I CB 1.801 39.931 38.000 0.216 0.000 1.230 244 I HN 0.962 nan 8.210 nan 0.000 0.447 245 W N 2.232 123.712 121.300 0.302 0.000 3.074 245 W HA 0.518 5.178 4.660 0.001 0.000 0.332 245 W C -1.807 174.636 176.519 -0.126 0.000 1.253 245 W CA -0.983 56.436 57.345 0.124 0.000 1.180 245 W CB 0.579 30.056 29.460 0.029 0.000 1.445 245 W HN 0.535 nan 8.180 nan 0.000 0.573 246 N N 2.126 120.528 118.700 -0.497 0.000 2.469 246 N HA 0.134 4.874 4.740 0.000 0.000 0.239 246 N C -1.351 174.046 175.510 -0.187 0.000 1.053 246 N CA -0.069 52.569 53.050 -0.686 0.000 0.937 246 N CB 0.634 38.347 38.487 -1.291 0.000 1.163 246 N HN 0.572 nan 8.380 nan 0.000 0.509 247 D N 2.538 122.866 120.400 -0.121 0.000 2.473 247 D HA 0.384 5.024 4.640 0.000 0.000 0.226 247 D C 0.846 177.140 176.300 -0.009 0.000 1.089 247 D CA -0.077 53.928 54.000 0.009 0.000 0.883 247 D CB -0.157 40.630 40.800 -0.022 0.000 1.029 247 D HN 0.706 nan 8.370 nan 0.000 0.517 248 G N 2.712 111.508 108.800 -0.007 0.000 2.225 248 G HA2 -0.108 3.853 3.960 0.000 0.000 0.267 248 G HA3 -0.108 3.853 3.960 0.000 0.000 0.267 248 G C 1.087 175.987 174.900 0.001 0.000 1.024 248 G CA 0.448 45.548 45.100 -0.001 0.000 0.784 248 G HN 1.572 nan 8.290 nan 0.000 0.507 249 G N -1.829 106.963 108.800 -0.014 0.000 2.175 249 G HA2 -0.217 3.743 3.960 0.000 0.000 0.244 249 G HA3 -0.217 3.743 3.960 0.000 0.000 0.244 249 G C 0.244 175.201 174.900 0.095 0.000 0.982 249 G CA 1.082 46.203 45.100 0.034 0.000 0.641 249 G HN 1.087 nan 8.290 nan 0.000 0.527 250 K N -0.151 120.288 120.400 0.064 0.000 2.259 250 K HA 0.676 4.997 4.320 0.000 0.000 0.249 250 K C 0.250 176.908 176.600 0.095 0.000 0.942 250 K CA -1.102 55.231 56.287 0.076 0.000 0.816 250 K CB 1.994 34.509 32.500 0.026 0.000 1.155 250 K HN 0.149 nan 8.250 nan 0.000 0.428 251 I N 2.471 123.108 120.570 0.111 0.000 2.587 251 I HA 0.044 4.214 4.170 0.000 0.000 0.284 251 I C 0.131 176.159 176.117 -0.149 0.000 1.134 251 I CA 0.172 61.519 61.300 0.078 0.000 1.410 251 I CB 0.596 38.572 38.000 -0.041 0.000 1.392 251 I HN 0.600 nan 8.210 nan 0.000 0.545 252 A N 5.798 128.358 122.820 -0.433 0.000 2.355 252 A HA 0.940 5.260 4.320 0.000 0.000 0.324 252 A C -0.551 176.403 177.584 -1.050 0.000 1.117 252 A CA -0.462 51.088 52.037 -0.812 0.000 0.785 252 A CB 1.541 19.790 19.000 -1.251 0.000 1.254 252 A HN 0.790 nan 8.150 nan 0.000 0.453 253 A N -0.034 122.349 122.820 -0.729 0.000 2.498 253 A HA 0.733 5.054 4.320 0.000 0.000 0.298 253 A C -0.919 176.568 177.584 -0.162 0.000 1.075 253 A CA -0.382 51.393 52.037 -0.435 0.000 0.714 253 A CB 1.256 20.133 19.000 -0.206 0.000 1.299 253 A HN 2.011 nan 8.150 nan 0.000 0.407 254 C N 1.557 120.789 119.300 -0.114 0.000 2.551 254 C HA 0.853 5.314 4.460 0.000 0.000 0.332 254 C C -1.691 173.105 174.990 -0.324 0.000 1.139 254 C CA -0.825 58.187 59.018 -0.010 0.000 1.328 254 C CB -0.519 27.369 27.740 0.247 0.000 1.903 254 C HN 0.639 nan 8.230 nan 0.000 0.459 255 F N 3.322 123.381 119.950 0.182 0.000 2.563 255 F HA 0.700 5.227 4.527 0.000 0.000 0.316 255 F C 0.757 176.822 175.800 0.442 0.000 1.076 255 F CA -0.252 57.914 58.000 0.277 0.000 0.921 255 F CB 2.194 41.334 39.000 0.234 0.000 1.209 255 F HN 0.790 nan 8.300 nan 0.000 0.462 256 G N 1.058 110.223 108.800 0.608 0.000 2.478 256 G HA2 0.513 4.473 3.960 0.000 0.000 0.317 256 G HA3 0.513 4.473 3.960 0.000 0.000 0.317 256 G C -2.410 172.876 174.900 0.643 0.000 1.259 256 G CA -0.581 44.848 45.100 0.549 0.000 0.933 256 G HN 0.717 nan 8.290 nan 0.000 0.478 257 W N 1.266 122.856 121.300 0.483 0.000 3.275 257 W HA 0.470 5.131 4.660 0.001 0.000 0.306 257 W C 0.684 177.401 176.519 0.331 0.000 1.259 257 W CA 0.092 57.652 57.345 0.358 0.000 1.194 257 W CB 1.318 30.968 29.460 0.316 0.000 1.375 257 W HN 1.528 nan 8.180 nan 0.000 0.564 258 G N 2.239 110.508 108.800 -0.886 0.000 2.258 258 G HA2 0.137 4.097 3.960 0.000 0.000 0.274 258 G HA3 0.137 4.097 3.960 0.000 0.000 0.274 258 G C 1.076 175.636 174.900 -0.566 0.000 1.021 258 G CA 1.543 46.085 45.100 -0.930 0.000 0.798 258 G HN 2.341 nan 8.290 nan 0.000 0.507 259 G N -2.270 106.295 108.800 -0.392 0.000 2.162 259 G HA2 -0.240 3.720 3.960 0.000 0.000 0.260 259 G HA3 -0.240 3.720 3.960 0.000 0.000 0.260 259 G C 0.160 174.853 174.900 -0.346 0.000 0.976 259 G CA 1.296 46.182 45.100 -0.357 0.000 0.655 259 G HN 1.410 nan 8.290 nan 0.000 0.533 260 H N -0.595 118.504 119.070 0.049 0.000 2.710 260 H HA 0.699 5.255 4.556 0.000 0.000 0.361 260 H C -0.208 175.089 175.328 -0.051 0.000 1.175 260 H CA -0.677 55.337 56.048 -0.056 0.000 1.206 260 H CB 1.624 31.262 29.762 -0.206 0.000 1.750 260 H HN 0.214 nan 8.280 nan 0.000 0.553 261 E N 1.291 121.483 120.200 -0.013 0.000 2.179 261 E HA 0.234 4.585 4.350 0.000 0.000 0.275 261 E C -1.461 175.029 176.600 -0.184 0.000 0.945 261 E CA -0.791 55.622 56.400 0.021 0.000 0.792 261 E CB 0.870 30.596 29.700 0.044 0.000 1.125 261 E HN 0.504 nan 8.360 nan 0.000 0.397 262 Y N 2.861 123.317 120.300 0.260 0.000 2.338 262 Y HA 0.365 4.915 4.550 0.000 0.000 0.328 262 Y C 0.782 176.749 175.900 0.111 0.000 0.965 262 Y CA -0.620 57.598 58.100 0.196 0.000 1.208 262 Y CB 1.552 40.151 38.460 0.232 0.000 1.132 262 Y HN 0.500 nan 8.280 nan 0.000 0.469 263 R N 1.156 121.771 120.500 0.192 0.000 2.469 263 R HA 0.131 4.471 4.340 0.000 0.000 0.250 263 R C -0.076 176.279 176.300 0.092 0.000 0.909 263 R CA 0.052 56.235 56.100 0.140 0.000 1.050 263 R CB 0.996 31.380 30.300 0.139 0.000 1.256 263 R HN 0.708 nan 8.270 nan 0.000 0.550 264 Q N -0.018 119.845 119.800 0.105 0.000 2.495 264 Q HA 0.329 4.669 4.340 0.000 0.000 0.287 264 Q C -1.064 175.001 176.000 0.108 0.000 1.078 264 Q CA -0.806 55.045 55.803 0.081 0.000 0.793 264 Q CB 1.720 30.503 28.738 0.075 0.000 1.459 264 Q HN -0.117 nan 8.270 nan 0.000 0.422 265 K N 0.687 121.141 120.400 0.090 0.000 3.077 265 K HA -0.170 4.150 4.320 0.000 0.000 0.264 265 K C 0.625 177.318 176.600 0.155 0.000 1.008 265 K CA 0.379 56.736 56.287 0.116 0.000 0.740 265 K CB -0.978 31.602 32.500 0.132 0.000 1.273 265 K HN 0.558 nan 8.250 nan 0.000 0.477 266 I N -0.602 120.011 120.570 0.072 0.000 2.480 266 I HA -0.067 4.103 4.170 0.000 0.000 0.251 266 I C 1.986 178.214 176.117 0.184 0.000 1.124 266 I CA 2.041 63.320 61.300 -0.035 0.000 1.444 266 I CB -1.620 36.205 38.000 -0.292 0.000 1.098 266 I HN 0.666 nan 8.210 nan 0.000 0.428 267 G N 0.772 109.659 108.800 0.145 0.000 2.550 267 G HA2 -0.278 3.682 3.960 0.000 0.000 0.277 267 G HA3 -0.278 3.682 3.960 0.000 0.000 0.277 267 G C 0.141 175.170 174.900 0.215 0.000 1.190 267 G CA 0.138 45.348 45.100 0.183 0.000 0.971 267 G HN 0.338 nan 8.290 nan 0.000 0.559 268 S N 0.856 116.719 115.700 0.271 0.000 2.548 268 S HA 0.572 5.042 4.470 0.000 0.000 0.277 268 S C 0.628 175.423 174.600 0.325 0.000 1.315 268 S CA 0.530 58.892 58.200 0.270 0.000 1.050 268 S CB 0.334 63.721 63.200 0.313 0.000 0.918 268 S HN 1.179 nan 8.310 nan 0.000 0.497 269 I N 0.251 120.983 120.570 0.271 0.000 3.264 269 I HA 0.611 4.781 4.170 0.000 0.000 0.315 269 I C -1.233 175.044 176.117 0.268 0.000 1.154 269 I CA -1.254 60.223 61.300 0.296 0.000 0.962 269 I CB 1.953 40.128 38.000 0.293 0.000 1.265 269 I HN 0.357 nan 8.210 nan 0.000 0.463 270 Q N 2.558 122.533 119.800 0.292 0.000 2.330 270 Q HA 0.641 4.981 4.340 0.000 0.000 0.269 270 Q C -1.327 174.966 176.000 0.488 0.000 1.022 270 Q CA -0.638 55.369 55.803 0.340 0.000 0.796 270 Q CB 3.104 31.988 28.738 0.244 0.000 1.271 270 Q HN 0.523 nan 8.270 nan 0.000 0.450 271 I N 2.836 123.639 120.570 0.389 0.000 2.354 271 I HA 0.215 4.386 4.170 0.000 0.000 0.292 271 I C -0.476 175.711 176.117 0.115 0.000 0.989 271 I CA -1.042 60.416 61.300 0.262 0.000 1.188 271 I CB 1.136 39.182 38.000 0.078 0.000 1.342 271 I HN 0.372 nan 8.210 nan 0.000 0.457 272 L N 7.747 128.959 121.223 -0.019 0.000 2.410 272 L HA 0.230 4.570 4.340 0.000 0.000 0.273 272 L C -1.118 175.775 176.870 0.037 0.000 1.152 272 L CA 0.549 55.124 54.840 -0.442 0.000 0.855 272 L CB -0.095 41.571 42.059 -0.655 0.000 1.129 272 L HN 0.274 nan 8.230 nan 0.000 0.463 273 Y N 3.177 123.384 120.300 -0.156 0.000 2.393 273 Y HA 0.355 4.905 4.550 0.000 0.000 0.341 273 Y C 0.044 175.978 175.900 0.058 0.000 0.988 273 Y CA -1.358 56.732 58.100 -0.017 0.000 1.078 273 Y CB 1.448 39.913 38.460 0.010 0.000 1.203 273 Y HN 0.602 nan 8.280 nan 0.000 0.453 274 E N 3.784 124.111 120.200 0.211 0.000 2.223 274 E HA 0.299 4.649 4.350 0.000 0.000 0.282 274 E C -0.915 175.705 176.600 0.033 0.000 1.046 274 E CA -0.261 56.251 56.400 0.186 0.000 0.857 274 E CB 0.567 30.375 29.700 0.181 0.000 1.055 274 E HN 0.589 nan 8.360 nan 0.000 0.409 275 L N 6.115 127.305 121.223 -0.056 0.000 2.436 275 L HA 0.280 4.620 4.340 0.000 0.000 0.265 275 L C -1.870 174.911 176.870 -0.149 0.000 1.168 275 L CA -2.079 52.687 54.840 -0.122 0.000 0.815 275 L CB 0.341 42.265 42.059 -0.225 0.000 1.109 275 L HN 0.523 nan 8.230 nan 0.000 0.462 276 P HA -0.061 nan 4.420 nan 0.000 0.264 276 P C 0.201 177.409 177.300 -0.152 0.000 1.183 276 P CA 0.192 63.227 63.100 -0.110 0.000 0.763 276 P CB 0.543 32.195 31.700 -0.080 0.000 0.807 277 E N 3.126 123.250 120.200 -0.126 0.000 2.153 277 E HA -0.216 4.134 4.350 0.000 0.000 0.194 277 E C 1.840 178.360 176.600 -0.133 0.000 0.988 277 E CA 1.377 57.691 56.400 -0.143 0.000 0.811 277 E CB -0.371 29.271 29.700 -0.096 0.000 0.746 277 E HN 0.505 nan 8.360 nan 0.000 0.466 278 A N 0.889 123.652 122.820 -0.095 0.000 1.978 278 A HA -0.156 4.164 4.320 0.000 0.000 0.220 278 A C 2.153 179.687 177.584 -0.084 0.000 1.170 278 A CA 1.614 53.610 52.037 -0.068 0.000 0.636 278 A CB -0.674 18.306 19.000 -0.034 0.000 0.810 278 A HN 0.579 nan 8.150 nan 0.000 0.448 279 I N -2.663 117.816 120.570 -0.150 0.000 4.139 279 I HA 0.246 4.416 4.170 0.000 0.000 0.335 279 I C 0.616 176.517 176.117 -0.361 0.000 1.327 279 I CA -0.494 60.661 61.300 -0.242 0.000 1.112 279 I CB 0.215 38.004 38.000 -0.353 0.000 1.058 279 I HN 0.254 nan 8.210 nan 0.000 0.396 280 R N 0.863 121.151 120.500 -0.352 0.000 2.536 280 R HA 0.602 4.943 4.340 0.000 0.000 0.279 280 R C 0.544 176.610 176.300 -0.389 0.000 1.001 280 R CA -0.160 55.647 56.100 -0.488 0.000 1.027 280 R CB 1.142 31.001 30.300 -0.736 0.000 1.096 280 R HN 0.025 nan 8.270 nan 0.000 0.502 281 G N 1.791 110.392 108.800 -0.332 0.000 3.233 281 G HA2 0.218 4.179 3.960 0.000 0.000 0.234 281 G HA3 0.218 4.179 3.960 0.000 0.000 0.234 281 G C -0.513 174.384 174.900 -0.004 0.000 1.137 281 G CA -0.325 44.718 45.100 -0.094 0.000 0.763 281 G HN 0.611 nan 8.290 nan 0.000 0.549 282 F N -1.833 118.002 119.950 -0.192 0.000 2.713 282 F HA 0.675 5.202 4.527 0.000 0.000 0.311 282 F C -1.814 173.826 175.800 -0.267 0.000 1.141 282 F CA -1.814 56.049 58.000 -0.229 0.000 0.939 282 F CB 1.102 39.955 39.000 -0.245 0.000 1.325 282 F HN -0.243 nan 8.300 nan 0.000 0.453 283 D N 0.502 120.864 120.400 -0.062 0.000 2.481 283 D HA 0.285 4.925 4.640 0.000 0.000 0.244 283 D C -1.410 174.996 176.300 0.176 0.000 1.057 283 D CA -0.224 53.743 54.000 -0.055 0.000 0.848 283 D CB 2.414 43.237 40.800 0.039 0.000 1.388 283 D HN 0.589 nan 8.370 nan 0.000 0.475 284 Y N 0.480 120.947 120.300 0.279 0.000 2.301 284 Y HA 0.341 4.891 4.550 0.000 0.000 0.325 284 Y C 0.560 176.557 175.900 0.161 0.000 1.203 284 Y CA -0.167 58.067 58.100 0.223 0.000 1.255 284 Y CB 1.326 39.828 38.460 0.070 0.000 1.232 284 Y HN 0.238 nan 8.280 nan 0.000 0.501 285 D N 0.972 121.455 120.400 0.137 0.000 2.623 285 D HA 0.248 4.888 4.640 0.000 0.000 0.241 285 D C -2.076 174.035 176.300 -0.315 0.000 1.241 285 D CA -0.922 52.980 54.000 -0.164 0.000 0.788 285 D CB 1.089 41.541 40.800 -0.579 0.000 1.413 285 D HN 0.336 nan 8.370 nan 0.000 0.429 286 W N 2.588 123.791 121.300 -0.161 0.000 2.335 286 W HA 0.476 5.136 4.660 0.000 0.000 0.307 286 W C 0.341 176.747 176.519 -0.188 0.000 1.117 286 W CA -0.577 56.689 57.345 -0.132 0.000 1.228 286 W CB 1.057 30.468 29.460 -0.082 0.000 1.240 286 W HN -0.173 nan 8.180 nan 0.000 0.468 287 K N 3.673 124.066 120.400 -0.012 0.000 2.318 287 K HA 0.483 4.803 4.320 0.000 0.000 0.249 287 K C -2.518 174.087 176.600 0.009 0.000 0.942 287 K CA -2.207 54.027 56.287 -0.087 0.000 0.808 287 K CB 1.414 33.777 32.500 -0.229 0.000 1.189 287 K HN 0.038 nan 8.250 nan 0.000 0.428 288 P HA -0.012 nan 4.420 nan 0.000 0.265 288 P C 0.556 177.912 177.300 0.093 0.000 1.187 288 P CA 0.022 63.166 63.100 0.073 0.000 0.766 288 P CB 0.247 31.983 31.700 0.059 0.000 0.820 289 F N 6.183 126.124 119.950 -0.015 0.000 2.120 289 F HA -0.175 4.352 4.527 0.000 0.000 0.300 289 F C -0.885 174.870 175.800 -0.076 0.000 1.095 289 F CA 2.079 60.043 58.000 -0.060 0.000 1.249 289 F CB -1.472 37.452 39.000 -0.127 0.000 0.995 289 F HN 0.389 nan 8.300 nan 0.000 0.480 290 P HA -0.214 nan 4.420 nan 0.000 0.216 290 P C 1.315 178.619 177.300 0.007 0.000 1.153 290 P CA 2.036 65.219 63.100 0.138 0.000 0.848 290 P CB -0.212 31.608 31.700 0.202 0.000 0.787 291 E N 0.132 120.337 120.200 0.009 0.000 2.106 291 E HA -0.167 4.184 4.350 0.000 0.000 0.192 291 E C 1.872 178.445 176.600 -0.044 0.000 0.984 291 E CA 1.216 57.614 56.400 -0.004 0.000 0.806 291 E CB -0.634 29.069 29.700 0.006 0.000 0.750 291 E HN 0.067 nan 8.360 nan 0.000 0.458 292 A N 0.935 123.684 122.820 -0.119 0.000 2.015 292 A HA 0.047 4.367 4.320 0.000 0.000 0.219 292 A C 2.292 179.730 177.584 -0.244 0.000 1.163 292 A CA 1.367 53.307 52.037 -0.161 0.000 0.646 292 A CB -0.492 18.380 19.000 -0.213 0.000 0.806 292 A HN 0.407 nan 8.150 nan 0.000 0.448 293 A N -0.883 121.720 122.820 -0.362 0.000 2.208 293 A HA 0.172 4.492 4.320 0.000 0.000 0.209 293 A C 1.246 178.746 177.584 -0.141 0.000 1.161 293 A CA 0.178 52.009 52.037 -0.343 0.000 0.782 293 A CB -0.205 18.526 19.000 -0.448 0.000 0.816 293 A HN 0.668 nan 8.150 nan 0.000 0.477 300 W N 2.966 124.260 121.300 -0.011 0.000 2.311 300 W HA 0.563 5.223 4.660 0.000 0.000 0.317 300 W C -0.294 176.209 176.519 -0.026 0.000 1.065 300 W CA -0.438 56.900 57.345 -0.011 0.000 1.364 300 W CB 0.937 30.393 29.460 -0.007 0.000 1.233 300 W HN 0.053 nan 8.180 nan 0.000 0.409 301 I N 6.428 127.111 120.570 0.189 0.000 2.336 301 I HA 0.255 4.425 4.170 0.000 0.000 0.292 301 I C -1.938 174.255 176.117 0.126 0.000 0.991 301 I CA -2.436 58.928 61.300 0.106 0.000 1.227 301 I CB 1.200 39.231 38.000 0.052 0.000 1.366 301 I HN -0.007 nan 8.210 nan 0.000 0.466 302 P HA -0.039 nan 4.420 nan 0.000 0.264 302 P C -0.254 177.136 177.300 0.150 0.000 1.183 302 P CA -0.049 63.093 63.100 0.069 0.000 0.763 302 P CB 0.347 32.057 31.700 0.018 0.000 0.807 303 V N 4.858 124.820 119.914 0.081 0.000 2.599 303 V HA 0.093 4.214 4.120 0.000 0.000 0.300 303 V C 0.556 176.747 176.094 0.162 0.000 1.034 303 V CA 0.744 63.091 62.300 0.079 0.000 1.115 303 V CB -0.827 30.996 31.823 0.001 0.000 0.934 303 V HN 0.784 nan 8.190 nan 0.000 0.485 304 H N 1.627 120.738 119.070 0.068 0.000 2.974 304 H HA 0.783 5.339 4.556 0.000 0.000 0.366 304 H C -1.558 173.809 175.328 0.066 0.000 1.155 304 H CA -1.124 54.961 56.048 0.061 0.000 1.186 304 H CB 1.611 31.390 29.762 0.028 0.000 1.799 304 H HN 0.273 nan 8.280 nan 0.000 0.541 305 V N 2.767 122.731 119.914 0.083 0.000 2.448 305 V HA 0.250 4.370 4.120 0.000 0.000 0.295 305 V C -0.583 175.570 176.094 0.098 0.000 1.025 305 V CA -0.698 61.609 62.300 0.011 0.000 0.859 305 V CB 1.468 33.235 31.823 -0.094 0.000 0.988 305 V HN 0.833 nan 8.190 nan 0.000 0.431 306 D N 2.431 122.898 120.400 0.111 0.000 2.210 306 D HA 0.597 5.237 4.640 0.000 0.000 0.249 306 D C -0.557 175.829 176.300 0.144 0.000 1.062 306 D CA 0.080 54.162 54.000 0.137 0.000 0.891 306 D CB 1.410 42.282 40.800 0.121 0.000 1.186 306 D HN 0.750 nan 8.370 nan 0.000 0.432 307 H N -0.544 118.528 119.070 0.003 0.000 3.079 307 H HA 0.094 4.651 4.556 0.000 0.000 0.356 307 H C 1.118 176.416 175.328 -0.049 0.000 1.221 307 H CA -0.615 55.402 56.048 -0.050 0.000 1.185 307 H CB 1.023 30.728 29.762 -0.095 0.000 1.882 307 H HN 0.492 nan 8.280 nan 0.000 0.543 308 H N 2.792 121.570 119.070 -0.487 0.000 2.422 308 H HA -0.070 4.486 4.556 0.000 0.000 0.298 308 H C 0.353 175.664 175.328 -0.028 0.000 1.098 308 H CA 1.346 57.256 56.048 -0.229 0.000 1.315 308 H CB 0.191 29.797 29.762 -0.259 0.000 1.382 308 H HN 0.416 nan 8.280 nan 0.000 0.523 309 K N 0.962 121.333 120.400 -0.050 0.000 2.487 309 K HA 0.194 4.514 4.320 0.000 0.000 0.192 309 K C 0.430 177.101 176.600 0.119 0.000 1.027 309 K CA 0.528 56.888 56.287 0.123 0.000 1.054 309 K CB 0.597 33.194 32.500 0.162 0.000 0.824 309 K HN 0.550 nan 8.250 nan 0.000 0.510 310 G N 1.312 110.181 108.800 0.115 0.000 2.379 310 G HA2 -0.108 3.852 3.960 0.000 0.000 0.609 310 G HA3 -0.108 3.852 3.960 0.000 0.000 0.609 310 G C -1.604 173.358 174.900 0.105 0.000 1.484 310 G CA -1.126 44.029 45.100 0.092 0.000 0.921 310 G HN 0.010 nan 8.290 nan 0.000 0.658 311 N N 0.305 119.054 118.700 0.081 0.000 2.479 311 N HA 0.596 5.336 4.740 0.000 0.000 0.285 311 N C 0.109 175.680 175.510 0.101 0.000 1.075 311 N CA -0.389 52.720 53.050 0.097 0.000 0.967 311 N CB 1.415 39.941 38.487 0.066 0.000 1.137 311 N HN 0.449 nan 8.380 nan 0.000 0.472 312 I N 0.965 121.603 120.570 0.114 0.000 2.404 312 I HA 0.334 4.504 4.170 0.000 0.000 0.293 312 I C 0.219 176.417 176.117 0.135 0.000 0.992 312 I CA -0.457 60.908 61.300 0.110 0.000 1.149 312 I CB 1.124 39.169 38.000 0.074 0.000 1.315 312 I HN 0.243 nan 8.210 nan 0.000 0.446 313 S N 6.644 122.429 115.700 0.142 0.000 2.542 313 S HA 0.610 5.080 4.470 0.000 0.000 0.293 313 S C -2.613 172.082 174.600 0.159 0.000 1.089 313 S CA -1.264 57.022 58.200 0.143 0.000 0.961 313 S CB 2.318 65.585 63.200 0.113 0.000 1.062 313 S HN 0.351 nan 8.310 nan 0.000 0.483 314 P HA 0.467 nan 4.420 nan 0.000 0.271 314 P C -1.435 176.017 177.300 0.254 0.000 1.220 314 P CA -0.114 63.109 63.100 0.206 0.000 0.768 314 P CB 0.541 32.330 31.700 0.149 0.000 0.848 315 A N 2.932 125.945 122.820 0.321 0.000 2.520 315 A HA 0.501 4.821 4.320 0.000 0.000 0.298 315 A C -1.094 176.640 177.584 0.251 0.000 1.051 315 A CA -0.613 51.629 52.037 0.341 0.000 0.690 315 A CB 1.240 20.386 19.000 0.244 0.000 1.281 315 A HN 0.261 nan 8.150 nan 0.000 0.402 316 V N 3.464 123.493 119.914 0.193 0.000 2.353 316 V HA 0.257 4.377 4.120 0.000 0.000 0.264 316 V C -0.178 175.928 176.094 0.019 0.000 1.049 316 V CA -0.137 62.166 62.300 0.005 0.000 0.896 316 V CB 0.225 31.950 31.823 -0.163 0.000 1.025 316 V HN 0.700 nan 8.190 nan 0.000 0.475 317 L N 5.957 127.181 121.223 0.002 0.000 2.453 317 L HA 0.386 4.726 4.340 0.000 0.000 0.261 317 L C 0.142 176.979 176.870 -0.055 0.000 1.179 317 L CA 0.159 54.990 54.840 -0.015 0.000 0.813 317 L CB 0.546 42.595 42.059 -0.017 0.000 1.110 317 L HN 0.347 nan 8.230 nan 0.000 0.466 318 I N 2.636 123.174 120.570 -0.053 0.000 2.330 318 I HA 0.366 4.536 4.170 0.000 0.000 0.289 318 I C -0.493 175.576 176.117 -0.080 0.000 1.001 318 I CA -0.331 60.927 61.300 -0.070 0.000 1.193 318 I CB 1.242 39.210 38.000 -0.053 0.000 1.345 318 I HN 0.127 nan 8.210 nan 0.000 0.461 319 V N 5.546 125.393 119.914 -0.111 0.000 2.531 319 V HA 0.328 4.448 4.120 0.000 0.000 0.301 319 V C -0.366 175.652 176.094 -0.127 0.000 1.034 319 V CA -0.722 61.503 62.300 -0.124 0.000 0.865 319 V CB 1.790 33.506 31.823 -0.179 0.000 0.995 319 V HN 0.775 nan 8.190 nan 0.000 0.424 320 D N 3.941 124.286 120.400 -0.091 0.000 2.701 320 D HA -0.205 4.435 4.640 0.000 0.000 0.235 320 D C 1.372 177.627 176.300 -0.075 0.000 1.155 320 D CA 1.730 55.685 54.000 -0.075 0.000 0.649 320 D CB -1.182 39.572 40.800 -0.077 0.000 1.050 320 D HN 1.494 nan 8.370 nan 0.000 0.425 321 G N -1.421 107.336 108.800 -0.071 0.000 2.189 321 G HA2 -0.368 3.592 3.960 0.000 0.000 0.267 321 G HA3 -0.368 3.592 3.960 0.000 0.000 0.267 321 G C 0.294 175.145 174.900 -0.080 0.000 0.975 321 G CA 0.809 45.869 45.100 -0.066 0.000 0.644 321 G HN 0.409 nan 8.290 nan 0.000 0.537 322 K N 0.868 121.206 120.400 -0.104 0.000 2.156 322 K HA 0.478 4.798 4.320 0.000 0.000 0.254 322 K C 0.171 176.691 176.600 -0.133 0.000 0.950 322 K CA -0.645 55.570 56.287 -0.121 0.000 0.849 322 K CB 1.489 33.904 32.500 -0.142 0.000 1.100 322 K HN 0.456 nan 8.250 nan 0.000 0.434 323 E N 1.497 121.617 120.200 -0.135 0.000 2.290 323 E HA 0.264 4.614 4.350 0.000 0.000 0.277 323 E C -0.501 176.000 176.600 -0.165 0.000 1.035 323 E CA -0.296 56.017 56.400 -0.145 0.000 0.873 323 E CB 0.642 30.248 29.700 -0.156 0.000 1.029 323 E HN 0.243 nan 8.360 nan 0.000 0.419 324 I N 3.737 124.217 120.570 -0.151 0.000 2.586 324 I HA 0.156 4.326 4.170 0.000 0.000 0.288 324 I C -1.759 174.302 176.117 -0.093 0.000 1.147 324 I CA -0.880 60.333 61.300 -0.145 0.000 1.047 324 I CB 1.470 39.362 38.000 -0.179 0.000 1.244 324 I HN 0.402 nan 8.210 nan 0.000 0.429 325 L N 8.516 129.688 121.223 -0.085 0.000 2.477 325 L HA 0.723 5.064 4.340 0.000 0.000 0.272 325 L C 0.368 177.267 176.870 0.049 0.000 1.157 325 L CA 1.235 56.065 54.840 -0.016 0.000 0.889 325 L CB -0.048 42.001 42.059 -0.015 0.000 1.158 325 L HN 0.816 nan 8.230 nan 0.000 0.473 326 G N 4.739 113.600 108.800 0.101 0.000 3.100 326 G HA2 0.454 4.414 3.960 0.000 0.000 0.174 326 G HA3 0.454 4.414 3.960 0.000 0.000 0.174 326 G C -1.327 173.687 174.900 0.190 0.000 1.136 326 G CA -0.322 44.862 45.100 0.139 0.000 0.881 326 G HN 0.694 nan 8.290 nan 0.000 0.616 327 K N -1.087 119.426 120.400 0.189 0.000 2.385 327 K HA 0.846 5.167 4.320 0.000 0.000 0.248 327 K C -1.107 175.595 176.600 0.169 0.000 0.955 327 K CA -0.730 55.675 56.287 0.196 0.000 0.816 327 K CB 2.585 35.215 32.500 0.217 0.000 1.250 327 K HN 0.942 nan 8.250 nan 0.000 0.434 328 A N 1.054 123.976 122.820 0.170 0.000 2.498 328 A HA 0.413 4.733 4.320 0.000 0.000 0.298 328 A C -1.761 175.915 177.584 0.155 0.000 1.075 328 A CA -0.706 51.433 52.037 0.169 0.000 0.714 328 A CB 1.807 20.938 19.000 0.219 0.000 1.299 328 A HN 0.817 nan 8.150 nan 0.000 0.407 329 D N 2.288 122.779 120.400 0.151 0.000 2.464 329 D HA 0.292 4.932 4.640 0.000 0.000 0.243 329 D C 0.874 177.268 176.300 0.157 0.000 1.104 329 D CA -0.480 53.595 54.000 0.125 0.000 0.883 329 D CB 0.404 41.265 40.800 0.102 0.000 1.050 329 D HN 0.251 nan 8.370 nan 0.000 0.524 330 I N 2.972 123.616 120.570 0.122 0.000 2.163 330 I HA -0.218 3.952 4.170 0.000 0.000 0.243 330 I C 2.241 178.418 176.117 0.101 0.000 1.085 330 I CA 1.049 62.400 61.300 0.085 0.000 1.347 330 I CB -0.665 37.251 38.000 -0.140 0.000 1.044 330 I HN 0.399 nan 8.210 nan 0.000 0.408 331 R N 0.693 121.221 120.500 0.047 0.000 2.115 331 R HA -0.066 4.274 4.340 0.000 0.000 0.230 331 R C 1.102 177.453 176.300 0.084 0.000 1.111 331 R CA 0.951 57.076 56.100 0.040 0.000 0.976 331 R CB -0.079 30.226 30.300 0.008 0.000 0.870 331 R HN 0.437 nan 8.270 nan 0.000 0.445 332 N N 0.991 119.750 118.700 0.098 0.000 2.235 332 N HA -0.000 4.740 4.740 0.000 0.000 0.209 332 N C -0.809 174.767 175.510 0.110 0.000 1.122 332 N CA 0.151 53.257 53.050 0.092 0.000 0.845 332 N CB 0.528 39.058 38.487 0.071 0.000 1.004 332 N HN 0.127 nan 8.380 nan 0.000 0.499 333 E N 0.594 120.898 120.200 0.172 0.000 2.149 333 E HA -0.275 4.075 4.350 0.000 0.000 0.191 333 E C -0.081 176.547 176.600 0.046 0.000 1.384 333 E CA 0.574 57.052 56.400 0.130 0.000 0.698 333 E CB -1.062 28.704 29.700 0.109 0.000 1.086 333 E HN 0.401 nan 8.360 nan 0.000 0.338 334 R N 0.177 120.721 120.500 0.073 0.000 2.750 334 R HA 0.729 5.070 4.340 0.000 0.000 0.281 334 R C -1.315 175.024 176.300 0.065 0.000 0.972 334 R CA -0.115 56.014 56.100 0.047 0.000 0.912 334 R CB 1.828 32.159 30.300 0.052 0.000 1.187 334 R HN 0.188 nan 8.270 nan 0.000 0.464 335 A N 1.539 124.385 122.820 0.044 0.000 2.488 335 A HA 0.595 4.915 4.320 0.000 0.000 0.298 335 A C -1.025 176.595 177.584 0.060 0.000 1.044 335 A CA -0.572 51.505 52.037 0.067 0.000 0.693 335 A CB 1.835 20.866 19.000 0.051 0.000 1.272 335 A HN 0.760 nan 8.150 nan 0.000 0.402 336 T N -0.761 113.847 114.554 0.090 0.000 2.864 336 T HA 0.832 5.182 4.350 0.000 0.000 0.299 336 T C -0.451 174.321 174.700 0.121 0.000 1.166 336 T CA -0.254 61.902 62.100 0.093 0.000 1.007 336 T CB 1.143 70.071 68.868 0.100 0.000 1.219 336 T HN 1.651 nan 8.240 nan 0.000 0.506 337 I N -1.628 119.015 120.570 0.121 0.000 2.969 337 I HA 0.865 5.036 4.170 0.000 0.000 0.307 337 I C 0.130 176.364 176.117 0.195 0.000 1.149 337 I CA -1.580 59.809 61.300 0.148 0.000 1.008 337 I CB 1.988 40.043 38.000 0.092 0.000 1.232 337 I HN 0.905 nan 8.210 nan 0.000 0.435 338 G N 2.225 111.164 108.800 0.232 0.000 2.353 338 G HA2 0.522 4.482 3.960 0.000 0.000 0.284 338 G HA3 0.522 4.482 3.960 0.000 0.000 0.284 338 G C -1.623 173.434 174.900 0.262 0.000 1.172 338 G CA -0.129 45.116 45.100 0.241 0.000 0.854 338 G HN 0.747 nan 8.290 nan 0.000 0.485 339 Y N 0.114 120.449 120.300 0.058 0.000 2.583 339 Y HA 0.413 4.964 4.550 0.000 0.000 0.330 339 Y C 0.517 176.428 175.900 0.018 0.000 1.185 339 Y CA -0.085 58.029 58.100 0.023 0.000 1.107 339 Y CB 1.209 39.671 38.460 0.004 0.000 1.344 339 Y HN 1.436 nan 8.280 nan 0.000 0.463 340 G N 2.351 110.656 108.800 -0.825 0.000 2.321 340 G HA2 0.076 4.036 3.960 0.000 0.000 0.287 340 G HA3 0.076 4.036 3.960 0.000 0.000 0.287 340 G C 1.129 175.923 174.900 -0.176 0.000 1.018 340 G CA 1.478 46.298 45.100 -0.467 0.000 0.855 340 G HN 2.277 nan 8.290 nan 0.000 0.507 341 G N -2.691 106.029 108.800 -0.133 0.000 2.153 341 G HA2 0.089 4.049 3.960 0.000 0.000 0.252 341 G HA3 0.089 4.049 3.960 0.000 0.000 0.252 341 G C 0.568 175.464 174.900 -0.007 0.000 0.994 341 G CA 1.717 46.784 45.100 -0.054 0.000 0.698 341 G HN 2.172 nan 8.290 nan 0.000 0.521 342 T N -1.514 113.048 114.554 0.014 0.000 2.671 342 T HA 0.552 4.902 4.350 0.000 0.000 0.300 342 T C -1.372 173.374 174.700 0.077 0.000 1.238 342 T CA 0.259 62.384 62.100 0.041 0.000 1.020 342 T CB 1.728 70.611 68.868 0.024 0.000 1.503 342 T HN 0.378 nan 8.240 nan 0.000 0.497 343 E N 1.629 121.865 120.200 0.059 0.000 2.109 343 E HA 0.440 4.790 4.350 0.000 0.000 0.278 343 E C -1.008 175.631 176.600 0.064 0.000 0.954 343 E CA -0.643 55.810 56.400 0.088 0.000 0.779 343 E CB 0.836 30.578 29.700 0.069 0.000 1.093 343 E HN 0.399 nan 8.360 nan 0.000 0.401 344 K N 3.432 123.887 120.400 0.092 0.000 2.258 344 K HA 0.254 4.575 4.320 0.000 0.000 0.284 344 K C -1.431 175.194 176.600 0.042 0.000 1.051 344 K CA -0.483 55.843 56.287 0.065 0.000 0.923 344 K CB 1.151 33.697 32.500 0.078 0.000 1.046 344 K HN 0.229 nan 8.250 nan 0.000 0.474 345 V N 6.364 126.290 119.914 0.019 0.000 2.417 345 V HA 0.397 4.517 4.120 0.000 0.000 0.291 345 V C -0.337 175.756 176.094 -0.000 0.000 1.024 345 V CA -0.885 61.421 62.300 0.010 0.000 0.861 345 V CB 1.149 32.970 31.823 -0.004 0.000 0.985 345 V HN 0.685 nan 8.190 nan 0.000 0.436 346 L N 5.820 127.042 121.223 -0.002 0.000 2.317 346 L HA 0.808 5.149 4.340 0.000 0.000 0.281 346 L C -0.247 176.611 176.870 -0.019 0.000 1.024 346 L CA -0.719 54.110 54.840 -0.017 0.000 0.810 346 L CB 1.838 43.880 42.059 -0.028 0.000 1.240 346 L HN 0.612 nan 8.230 nan 0.000 0.427 347 V N -0.627 119.273 119.914 -0.023 0.000 3.141 347 V HA 0.982 5.102 4.120 0.000 0.000 0.312 347 V C 0.521 176.601 176.094 -0.023 0.000 1.157 347 V CA 0.065 62.353 62.300 -0.019 0.000 1.041 347 V CB 1.024 32.843 31.823 -0.007 0.000 1.071 347 V HN 0.950 nan 8.190 nan 0.000 0.441 348 G N 1.838 110.634 108.800 -0.006 0.000 2.611 348 G HA2 -0.217 3.743 3.960 0.000 0.000 0.301 348 G HA3 -0.217 3.743 3.960 0.000 0.000 0.301 348 G C -0.935 173.958 174.900 -0.012 0.000 1.233 348 G CA 0.597 45.696 45.100 -0.003 0.000 0.993 348 G HN 0.880 nan 8.290 nan 0.000 0.553 349 P HA -0.037 nan 4.420 nan 0.000 0.218 349 P C 1.994 179.254 177.300 -0.066 0.000 1.148 349 P CA 3.110 66.093 63.100 -0.195 0.000 0.822 349 P CB -0.487 31.114 31.700 -0.165 0.000 0.784 350 A N 0.347 123.138 122.820 -0.049 0.000 1.972 350 A HA -0.128 4.192 4.320 0.000 0.000 0.219 350 A C 2.297 179.844 177.584 -0.062 0.000 1.169 350 A CA 1.967 53.976 52.037 -0.046 0.000 0.635 350 A CB -1.686 17.288 19.000 -0.044 0.000 0.810 350 A HN 0.226 nan 8.150 nan 0.000 0.446 351 V N -2.428 117.424 119.914 -0.103 0.000 3.141 351 V HA -0.138 3.982 4.120 0.000 0.000 0.265 351 V C 1.695 177.485 176.094 -0.506 0.000 1.126 351 V CA 1.903 64.036 62.300 -0.278 0.000 1.141 351 V CB -1.388 30.207 31.823 -0.379 0.000 0.743 351 V HN 0.693 nan 8.190 nan 0.000 0.492 352 H N 1.248 120.052 119.070 -0.444 0.000 2.555 352 H HA 0.036 4.592 4.556 0.000 0.000 0.269 352 H C 2.307 177.593 175.328 -0.070 0.000 0.988 352 H CA 1.163 57.032 56.048 -0.298 0.000 1.178 352 H CB 0.181 29.854 29.762 -0.148 0.000 1.373 352 H HN 0.749 nan 8.280 nan 0.000 0.588 353 S N -0.204 115.506 115.700 0.018 0.000 2.562 353 S HA -0.020 4.451 4.470 0.000 0.000 0.221 353 S C 1.356 175.979 174.600 0.039 0.000 0.975 353 S CA -0.349 57.868 58.200 0.028 0.000 0.918 353 S CB -0.410 62.790 63.200 -0.000 0.000 0.772 353 S HN 0.183 nan 8.310 nan 0.000 0.531 357 L N 4.828 125.838 121.223 -0.355 0.000 2.433 357 L HA 0.579 4.919 4.340 0.000 0.000 0.275 357 L C -0.085 176.571 176.870 -0.358 0.000 1.128 357 L CA 0.765 55.055 54.840 -0.916 0.000 0.875 357 L CB -0.017 41.267 42.059 -1.291 0.000 1.171 357 L HN 0.875 nan 8.230 nan 0.000 0.463 358 C N 4.841 124.017 119.300 -0.206 0.000 2.822 358 C HA 0.887 5.347 4.460 0.000 0.000 0.341 358 C C -0.080 175.127 174.990 0.362 0.000 1.301 358 C CA -0.943 58.136 59.018 0.101 0.000 1.706 358 C CB 2.058 29.913 27.740 0.191 0.000 2.178 358 C HN 0.941 nan 8.230 nan 0.000 0.481 359 R N 0.839 121.597 120.500 0.430 0.000 2.771 359 R HA 0.748 5.089 4.340 0.000 0.000 0.274 359 R C -1.506 174.838 176.300 0.075 0.000 0.987 359 R CA -0.741 55.599 56.100 0.400 0.000 0.908 359 R CB 1.658 32.041 30.300 0.137 0.000 1.213 359 R HN 0.702 nan 8.270 nan 0.000 0.468 360 K N 1.689 121.894 120.400 -0.326 0.000 2.376 360 K HA 0.519 4.839 4.320 0.000 0.000 0.257 360 K C -0.790 175.623 176.600 -0.311 0.000 0.939 360 K CA -0.643 55.233 56.287 -0.686 0.000 0.809 360 K CB 2.090 33.612 32.500 -1.631 0.000 1.121 360 K HN 0.793 nan 8.250 nan 0.000 0.425 361 A N 4.081 126.774 122.820 -0.211 0.000 2.498 361 A HA 0.155 4.475 4.320 0.000 0.000 0.239 361 A C -0.319 177.190 177.584 -0.124 0.000 1.068 361 A CA 0.085 52.065 52.037 -0.095 0.000 0.766 361 A CB 0.191 19.144 19.000 -0.078 0.000 1.003 361 A HN 0.791 nan 8.150 nan 0.000 0.497 362 K N 1.821 122.172 120.400 -0.081 0.000 2.138 362 K HA 0.316 4.637 4.320 0.000 0.000 0.251 362 K C -2.463 174.096 176.600 -0.067 0.000 1.015 362 K CA -1.447 54.788 56.287 -0.086 0.000 0.917 362 K CB 0.050 32.499 32.500 -0.085 0.000 1.021 362 K HN 0.415 nan 8.250 nan 0.000 0.485 363 P HA -0.078 nan 4.420 nan 0.000 0.264 363 P C 0.304 177.584 177.300 -0.035 0.000 1.183 363 P CA 0.923 63.995 63.100 -0.046 0.000 0.763 363 P CB 0.321 31.998 31.700 -0.038 0.000 0.807 364 G N 1.250 110.033 108.800 -0.029 0.000 2.153 364 G HA2 -0.243 3.717 3.960 0.000 0.000 0.252 364 G HA3 -0.243 3.717 3.960 0.000 0.000 0.252 364 G C 0.044 174.935 174.900 -0.015 0.000 0.994 364 G CA 0.012 45.100 45.100 -0.019 0.000 0.698 364 G HN 0.689 nan 8.290 nan 0.000 0.521 365 C N -0.470 118.818 119.300 -0.020 0.000 2.707 365 C HA 0.884 5.344 4.460 0.000 0.000 0.313 365 C C 0.234 175.215 174.990 -0.014 0.000 1.209 365 C CA -0.576 58.437 59.018 -0.009 0.000 1.635 365 C CB 1.859 29.599 27.740 0.000 0.000 2.206 365 C HN 0.442 nan 8.230 nan 0.000 0.485 366 T N 2.679 117.230 114.554 -0.005 0.000 2.812 366 T HA 0.690 5.041 4.350 0.000 0.000 0.282 366 T C -0.451 174.239 174.700 -0.016 0.000 0.990 366 T CA -0.143 61.948 62.100 -0.015 0.000 0.960 366 T CB 0.710 69.571 68.868 -0.012 0.000 0.948 366 T HN 0.690 nan 8.240 nan 0.000 0.438 367 I N 0.368 120.916 120.570 -0.036 0.000 2.892 367 I HA 0.851 5.021 4.170 0.000 0.000 0.306 367 I C -0.756 175.335 176.117 -0.044 0.000 1.078 367 I CA -1.220 60.042 61.300 -0.063 0.000 1.032 367 I CB 2.261 40.184 38.000 -0.128 0.000 1.229 367 I HN 0.459 nan 8.210 nan 0.000 0.435 368 D N 0.000 120.380 120.400 -0.034 0.000 6.856 368 D HA 0.000 4.640 4.640 0.000 0.000 0.175 368 D CA 0.000 54.024 54.000 0.040 0.000 0.868 368 D CB 0.000 40.834 40.800 0.056 0.000 0.688 368 D HN 0.000 nan 8.370 nan 0.000 0.683