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 1v67_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAIYEINGKK PRIHPSAFVD ENAVVIGDVV LEEKTSVWPS AVLRGDIEQI DATA SEQUENCE YVGKYSNVQD NVSIHTSHGY PTEIGEYVTI GHNAMVHGAK VGNYVIIGIS DATA SEQUENCE SVILDGAKIG DHVIIGAGAV VPPNKEIPDY SLVLGVPGKV VRQLTEEEIE DATA SEQUENCE WTKKNAEIYV ELAEKHIKGR KRI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.206 176.300 -0.157 0.000 1.140 1 M CA 0.000 55.197 55.300 -0.172 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 A N 1.788 124.519 122.820 -0.147 0.000 2.774 2 A HA 0.723 5.045 4.320 0.002 0.000 0.326 2 A C -0.689 176.771 177.584 -0.207 0.000 1.478 2 A CA -0.310 51.626 52.037 -0.168 0.000 1.099 2 A CB -1.249 17.725 19.000 -0.044 0.000 1.148 2 A HN 1.126 nan 8.150 nan 0.000 0.519 3 I N 1.514 121.881 120.570 -0.339 0.000 2.474 3 I HA 0.529 4.700 4.170 0.002 0.000 0.294 3 I C -0.846 175.015 176.117 -0.426 0.000 1.005 3 I CA -0.691 60.457 61.300 -0.253 0.000 1.113 3 I CB 1.603 39.506 38.000 -0.161 0.000 1.289 3 I HN 0.570 nan 8.210 nan 0.000 0.436 4 Y N 2.589 122.861 120.300 -0.045 0.000 2.602 4 Y HA 0.544 5.096 4.550 0.002 0.000 0.342 4 Y C -0.278 175.602 175.900 -0.033 0.000 1.029 4 Y CA -0.975 57.104 58.100 -0.035 0.000 1.080 4 Y CB 1.851 40.292 38.460 -0.031 0.000 1.284 4 Y HN 0.533 nan 8.280 nan 0.000 0.485 5 E N 1.244 121.529 120.200 0.142 0.000 2.266 5 E HA 0.650 5.002 4.350 0.002 0.000 0.268 5 E C -1.847 174.792 176.600 0.066 0.000 0.879 5 E CA -0.922 55.520 56.400 0.069 0.000 0.762 5 E CB 2.857 32.576 29.700 0.031 0.000 1.199 5 E HN 0.645 nan 8.360 nan 0.000 0.422 6 I N 3.484 124.077 120.570 0.039 0.000 2.418 6 I HA 0.321 4.492 4.170 0.002 0.000 0.287 6 I C -0.490 175.636 176.117 0.015 0.000 1.008 6 I CA -0.193 61.122 61.300 0.024 0.000 1.104 6 I CB 0.561 38.567 38.000 0.011 0.000 1.264 6 I HN 0.852 nan 8.210 nan 0.000 0.438 7 N N 4.054 122.763 118.700 0.014 0.000 1.188 7 N HA -0.272 4.470 4.740 0.002 0.000 0.128 7 N C 1.118 176.633 175.510 0.008 0.000 0.759 7 N CA 2.131 55.187 53.050 0.010 0.000 0.905 7 N CB -1.311 37.181 38.487 0.008 0.000 1.156 7 N HN 0.795 nan 8.380 nan 0.000 0.553 8 G N 0.228 109.031 108.800 0.006 0.000 2.403 8 G HA2 -0.099 3.862 3.960 0.002 0.000 0.216 8 G HA3 -0.099 3.862 3.960 0.002 0.000 0.216 8 G C -0.013 174.889 174.900 0.003 0.000 1.154 8 G CA 0.874 45.976 45.100 0.003 0.000 0.784 8 G HN 0.441 nan 8.290 nan 0.000 0.538 9 K N 0.698 121.100 120.400 0.003 0.000 2.368 9 K HA 0.387 4.709 4.320 0.002 0.000 0.282 9 K C -0.348 176.256 176.600 0.006 0.000 1.035 9 K CA 0.062 56.351 56.287 0.003 0.000 0.973 9 K CB 1.217 33.718 32.500 0.001 0.000 0.957 9 K HN 0.066 nan 8.250 nan 0.000 0.474 10 K N 3.817 124.218 120.400 0.002 0.000 2.427 10 K HA 0.358 4.679 4.320 0.002 0.000 0.252 10 K C -2.782 173.813 176.600 -0.008 0.000 0.931 10 K CA -2.164 54.122 56.287 -0.001 0.000 0.793 10 K CB 1.696 34.192 32.500 -0.006 0.000 1.211 10 K HN 0.172 nan 8.250 nan 0.000 0.426 11 P HA 0.064 nan 4.420 nan 0.000 0.268 11 P C -1.381 175.898 177.300 -0.036 0.000 1.204 11 P CA -0.087 62.996 63.100 -0.028 0.000 0.768 11 P CB 0.523 32.200 31.700 -0.038 0.000 0.842 12 R N 3.929 124.406 120.500 -0.039 0.000 2.247 12 R HA 0.439 4.781 4.340 0.002 0.000 0.329 12 R C -0.839 175.427 176.300 -0.057 0.000 1.014 12 R CA -0.402 55.676 56.100 -0.036 0.000 0.907 12 R CB -0.124 30.167 30.300 -0.015 0.000 1.146 12 R HN 0.481 nan 8.270 nan 0.000 0.499 13 I N 3.656 124.191 120.570 -0.057 0.000 2.354 13 I HA 0.170 4.342 4.170 0.002 0.000 0.286 13 I C -0.030 176.070 176.117 -0.029 0.000 1.007 13 I CA -1.038 60.225 61.300 -0.062 0.000 1.167 13 I CB 1.291 39.239 38.000 -0.086 0.000 1.320 13 I HN 0.581 nan 8.210 nan 0.000 0.458 14 H N 8.647 127.650 119.070 -0.111 0.000 3.064 14 H HA 0.017 4.574 4.556 0.003 0.000 0.329 14 H C -1.745 173.536 175.328 -0.077 0.000 1.020 14 H CA -0.365 55.627 56.048 -0.093 0.000 1.402 14 H CB 0.950 30.644 29.762 -0.113 0.000 1.379 14 H HN 0.344 nan 8.280 nan 0.000 0.594 15 P HA -0.209 nan 4.420 nan 0.000 0.217 15 P C 1.093 178.324 177.300 -0.116 0.000 1.148 15 P CA 2.134 65.080 63.100 -0.256 0.000 0.828 15 P CB 0.145 31.654 31.700 -0.318 0.000 0.783 16 S N -1.976 113.706 115.700 -0.030 0.000 2.562 16 S HA 0.255 4.727 4.470 0.002 0.000 0.221 16 S C 1.049 175.703 174.600 0.090 0.000 0.975 16 S CA -0.085 58.168 58.200 0.088 0.000 0.918 16 S CB -0.817 62.495 63.200 0.187 0.000 0.772 16 S HN 0.109 nan 8.310 nan 0.000 0.531 17 A N 1.744 124.606 122.820 0.070 0.000 2.445 17 A HA 0.544 4.866 4.320 0.002 0.000 0.242 17 A C -0.477 177.121 177.584 0.024 0.000 1.075 17 A CA -0.359 51.687 52.037 0.015 0.000 0.777 17 A CB -0.133 18.843 19.000 -0.040 0.000 1.013 17 A HN 0.563 nan 8.150 nan 0.000 0.493 18 F N 2.532 122.373 119.950 -0.182 0.000 2.458 18 F HA 0.599 5.127 4.527 0.002 0.000 0.336 18 F C -0.784 174.827 175.800 -0.315 0.000 1.114 18 F CA -1.021 56.828 58.000 -0.252 0.000 0.987 18 F CB 1.788 40.579 39.000 -0.349 0.000 1.130 18 F HN 0.249 nan 8.300 nan 0.000 0.458 19 V N 5.551 124.835 119.914 -1.051 0.000 2.445 19 V HA 0.140 4.262 4.120 0.002 0.000 0.283 19 V C -0.675 174.834 176.094 -0.976 0.000 1.014 19 V CA -0.990 60.758 62.300 -0.919 0.000 0.852 19 V CB 1.180 32.738 31.823 -0.441 0.000 1.021 19 V HN 0.790 nan 8.190 nan 0.000 0.435 20 D N 2.800 122.522 120.400 -1.130 0.000 2.506 20 D HA 0.005 4.646 4.640 0.002 0.000 0.234 20 D C 1.460 177.602 176.300 -0.263 0.000 1.143 20 D CA 0.406 54.075 54.000 -0.551 0.000 0.871 20 D CB 1.017 41.658 40.800 -0.264 0.000 1.190 20 D HN 0.803 nan 8.370 nan 0.000 0.459 21 E N 1.342 121.468 120.200 -0.124 0.000 2.409 21 E HA -0.175 4.177 4.350 0.002 0.000 0.198 21 E C 0.579 177.153 176.600 -0.042 0.000 1.024 21 E CA 0.817 57.169 56.400 -0.080 0.000 0.861 21 E CB -0.250 29.428 29.700 -0.037 0.000 0.788 21 E HN 0.473 nan 8.360 nan 0.000 0.521 22 N N 0.661 119.347 118.700 -0.022 0.000 2.353 22 N HA 0.142 4.884 4.740 0.002 0.000 0.185 22 N C 0.069 175.582 175.510 0.004 0.000 1.098 22 N CA 0.238 53.295 53.050 0.012 0.000 0.872 22 N CB 0.625 39.139 38.487 0.045 0.000 0.970 22 N HN 0.188 nan 8.380 nan 0.000 0.467 23 A N 0.460 123.256 122.820 -0.041 0.000 2.257 23 A HA 0.620 4.941 4.320 0.002 0.000 0.289 23 A C -0.334 177.237 177.584 -0.020 0.000 1.095 23 A CA -0.323 51.688 52.037 -0.043 0.000 0.836 23 A CB 0.778 19.706 19.000 -0.120 0.000 1.111 23 A HN -0.029 nan 8.150 nan 0.000 0.497 24 V N 0.967 120.881 119.914 -0.000 0.000 2.525 24 V HA 0.442 4.563 4.120 0.002 0.000 0.299 24 V C -0.797 175.316 176.094 0.032 0.000 1.034 24 V CA -0.430 61.903 62.300 0.054 0.000 0.863 24 V CB 1.503 33.365 31.823 0.066 0.000 0.999 24 V HN 0.629 nan 8.190 nan 0.000 0.423 25 V N 6.508 126.457 119.914 0.058 0.000 2.409 25 V HA 0.582 4.703 4.120 0.002 0.000 0.291 25 V C -0.330 175.821 176.094 0.094 0.000 1.020 25 V CA -0.365 61.951 62.300 0.026 0.000 0.848 25 V CB 1.783 33.587 31.823 -0.031 0.000 0.990 25 V HN 0.700 nan 8.190 nan 0.000 0.430 26 I N 3.664 124.267 120.570 0.055 0.000 2.545 26 I HA 0.730 4.901 4.170 0.002 0.000 0.292 26 I C 0.963 177.099 176.117 0.031 0.000 1.040 26 I CA -0.104 61.234 61.300 0.064 0.000 1.068 26 I CB 1.881 39.880 38.000 -0.002 0.000 1.251 26 I HN 0.850 nan 8.210 nan 0.000 0.424 27 G N 5.085 113.909 108.800 0.039 0.000 2.582 27 G HA2 -0.311 3.651 3.960 0.002 0.000 0.288 27 G HA3 -0.311 3.651 3.960 0.002 0.000 0.288 27 G C -0.004 174.900 174.900 0.007 0.000 1.247 27 G CA 0.085 45.197 45.100 0.019 0.000 0.972 27 G HN 0.765 nan 8.290 nan 0.000 0.557 28 D N 0.904 121.305 120.400 0.002 0.000 2.422 28 D HA 0.385 5.026 4.640 0.002 0.000 0.263 28 D C 0.113 176.413 176.300 -0.001 0.000 1.334 28 D CA 0.479 54.479 54.000 0.000 0.000 1.105 28 D CB -0.360 40.438 40.800 -0.003 0.000 1.107 28 D HN 0.606 nan 8.370 nan 0.000 0.522 29 V N 3.629 123.537 119.914 -0.009 0.000 2.686 29 V HA 0.328 4.450 4.120 0.002 0.000 0.306 29 V C -0.107 175.953 176.094 -0.056 0.000 1.065 29 V CA -0.986 61.297 62.300 -0.029 0.000 0.894 29 V CB 2.270 34.069 31.823 -0.040 0.000 1.004 29 V HN 0.116 nan 8.190 nan 0.000 0.424 30 V N 5.879 125.734 119.914 -0.097 0.000 2.417 30 V HA 0.542 4.663 4.120 0.002 0.000 0.291 30 V C -0.395 175.481 176.094 -0.363 0.000 1.024 30 V CA -0.484 61.695 62.300 -0.201 0.000 0.861 30 V CB 1.742 33.451 31.823 -0.190 0.000 0.985 30 V HN 0.660 nan 8.190 nan 0.000 0.436 31 L N 4.776 125.830 121.223 -0.281 0.000 2.345 31 L HA 0.509 4.850 4.340 0.002 0.000 0.274 31 L C 0.506 177.220 176.870 -0.259 0.000 0.999 31 L CA -0.384 54.289 54.840 -0.278 0.000 0.849 31 L CB 1.506 43.452 42.059 -0.188 0.000 1.220 31 L HN 0.645 nan 8.230 nan 0.000 0.422 32 E N 2.035 122.019 120.200 -0.360 0.000 2.605 32 E HA 0.035 4.386 4.350 0.002 0.000 0.255 32 E C -0.045 176.348 176.600 -0.345 0.000 1.369 32 E CA -0.373 55.817 56.400 -0.350 0.000 1.017 32 E CB 0.812 30.267 29.700 -0.408 0.000 1.086 32 E HN 0.523 nan 8.360 nan 0.000 0.605 33 E N 0.693 120.537 120.200 -0.593 0.000 2.437 33 E HA -0.147 4.204 4.350 0.002 0.000 0.263 33 E C -0.404 175.983 176.600 -0.356 0.000 1.030 33 E CA -0.180 55.848 56.400 -0.620 0.000 0.934 33 E CB 0.337 29.526 29.700 -0.853 0.000 0.943 33 E HN 0.202 nan 8.360 nan 0.000 0.444 34 K N 1.307 121.639 120.400 -0.113 0.000 3.003 34 K HA -0.183 4.139 4.320 0.002 0.000 0.257 34 K C -0.124 176.446 176.600 -0.051 0.000 0.958 34 K CA 1.421 57.692 56.287 -0.027 0.000 0.707 34 K CB -2.697 29.840 32.500 0.063 0.000 1.279 34 K HN 0.766 nan 8.250 nan 0.000 0.479 35 T N -2.379 112.119 114.554 -0.093 0.000 2.912 35 T HA 0.683 5.034 4.350 0.002 0.000 0.280 35 T C 0.264 174.946 174.700 -0.029 0.000 0.989 35 T CA -0.284 61.764 62.100 -0.086 0.000 0.995 35 T CB 2.110 70.880 68.868 -0.163 0.000 1.077 35 T HN 0.256 nan 8.240 nan 0.000 0.531 36 S N -0.596 115.090 115.700 -0.024 0.000 2.566 36 S HA 0.583 5.054 4.470 0.002 0.000 0.273 36 S C -1.253 173.176 174.600 -0.285 0.000 1.157 36 S CA -0.919 57.188 58.200 -0.155 0.000 0.938 36 S CB 1.216 64.395 63.200 -0.035 0.000 1.087 36 S HN 0.771 nan 8.310 nan 0.000 0.474 37 V N 2.720 122.315 119.914 -0.533 0.000 2.378 37 V HA 0.516 4.638 4.120 0.002 0.000 0.288 37 V C -0.829 174.924 176.094 -0.568 0.000 1.016 37 V CA -0.553 61.522 62.300 -0.376 0.000 0.840 37 V CB 0.407 32.051 31.823 -0.299 0.000 0.994 37 V HN 0.954 nan 8.190 nan 0.000 0.431 38 W N 4.527 125.807 121.300 -0.034 0.000 2.260 38 W HA 0.513 5.174 4.660 0.003 0.000 0.366 38 W C -2.137 174.387 176.519 0.008 0.000 1.315 38 W CA -2.483 54.882 57.345 0.034 0.000 1.458 38 W CB -0.280 29.261 29.460 0.135 0.000 1.255 38 W HN 0.304 nan 8.180 nan 0.000 0.671 39 P HA -0.129 nan 4.420 nan 0.000 0.259 39 P C 0.456 177.844 177.300 0.146 0.000 1.163 39 P CA 1.683 64.896 63.100 0.189 0.000 0.760 39 P CB 0.518 32.352 31.700 0.224 0.000 0.762 40 S N 0.823 116.574 115.700 0.086 0.000 3.261 40 S HA -0.235 4.236 4.470 0.002 0.000 0.287 40 S C 0.567 175.203 174.600 0.060 0.000 1.281 40 S CA 0.645 58.885 58.200 0.067 0.000 1.053 40 S CB -1.504 61.741 63.200 0.075 0.000 1.251 40 S HN 0.783 nan 8.310 nan 0.000 0.659 41 A N 0.313 123.170 122.820 0.062 0.000 2.332 41 A HA 0.648 4.970 4.320 0.002 0.000 0.258 41 A C 0.133 177.725 177.584 0.014 0.000 1.087 41 A CA 0.132 52.198 52.037 0.048 0.000 0.802 41 A CB 0.950 19.985 19.000 0.058 0.000 1.042 41 A HN 0.952 nan 8.150 nan 0.000 0.489 42 V N 2.037 121.955 119.914 0.006 0.000 2.525 42 V HA 0.354 4.476 4.120 0.002 0.000 0.299 42 V C -1.153 174.931 176.094 -0.017 0.000 1.034 42 V CA -0.168 62.126 62.300 -0.011 0.000 0.863 42 V CB 1.348 33.158 31.823 -0.022 0.000 0.999 42 V HN 0.667 nan 8.190 nan 0.000 0.423 43 L N 5.262 126.472 121.223 -0.021 0.000 2.356 43 L HA 0.526 4.867 4.340 0.002 0.000 0.264 43 L C 0.235 177.097 176.870 -0.012 0.000 1.029 43 L CA -0.018 54.810 54.840 -0.019 0.000 0.897 43 L CB 1.087 43.125 42.059 -0.035 0.000 1.256 43 L HN 0.526 nan 8.230 nan 0.000 0.444 44 R N 1.630 122.125 120.500 -0.009 0.000 2.296 44 R HA 0.463 4.805 4.340 0.002 0.000 0.327 44 R C 0.704 177.044 176.300 0.066 0.000 1.137 44 R CA -0.143 55.954 56.100 -0.005 0.000 1.020 44 R CB 0.493 30.730 30.300 -0.105 0.000 1.110 44 R HN 0.669 nan 8.270 nan 0.000 0.499 45 G N 3.261 112.078 108.800 0.029 0.000 3.939 45 G HA2 -0.027 3.934 3.960 0.002 0.000 0.268 45 G HA3 -0.027 3.934 3.960 0.002 0.000 0.268 45 G C 0.012 174.920 174.900 0.013 0.000 1.172 45 G CA -0.493 44.618 45.100 0.019 0.000 1.614 45 G HN 0.801 nan 8.290 nan 0.000 0.639 46 D N -0.126 120.298 120.400 0.039 0.000 2.349 46 D HA 0.017 4.659 4.640 0.002 0.000 0.214 46 D C 1.557 177.850 176.300 -0.011 0.000 1.063 46 D CA -0.102 53.911 54.000 0.022 0.000 0.847 46 D CB 0.268 41.090 40.800 0.036 0.000 0.933 46 D HN 0.522 nan 8.370 nan 0.000 0.513 47 I N -2.250 118.276 120.570 -0.073 0.000 4.021 47 I HA 0.298 4.470 4.170 0.002 0.000 0.245 47 I C 0.005 176.021 176.117 -0.168 0.000 1.093 47 I CA -0.217 60.972 61.300 -0.184 0.000 1.702 47 I CB 0.467 38.226 38.000 -0.403 0.000 1.597 47 I HN -0.354 nan 8.210 nan 0.000 0.443 48 E N 2.159 122.247 120.200 -0.186 0.000 2.267 48 E HA 0.233 4.584 4.350 0.002 0.000 0.258 48 E C -0.880 175.671 176.600 -0.081 0.000 1.074 48 E CA -0.530 55.795 56.400 -0.124 0.000 0.915 48 E CB 0.645 30.273 29.700 -0.119 0.000 1.186 48 E HN 0.403 nan 8.360 nan 0.000 0.439 49 Q N 0.677 120.449 119.800 -0.048 0.000 2.368 49 Q HA 0.284 4.625 4.340 0.002 0.000 0.237 49 Q C -0.680 175.320 176.000 -0.000 0.000 0.987 49 Q CA -0.100 55.696 55.803 -0.013 0.000 0.896 49 Q CB 0.572 29.318 28.738 0.014 0.000 1.241 49 Q HN 0.424 nan 8.270 nan 0.000 0.485 50 I N 3.510 124.090 120.570 0.017 0.000 2.411 50 I HA 0.214 4.386 4.170 0.002 0.000 0.284 50 I C -1.337 174.810 176.117 0.049 0.000 1.012 50 I CA -0.692 60.618 61.300 0.017 0.000 1.119 50 I CB 1.039 39.031 38.000 -0.013 0.000 1.261 50 I HN 0.608 nan 8.210 nan 0.000 0.448 51 Y N 6.752 127.019 120.300 -0.055 0.000 2.352 51 Y HA 0.612 5.163 4.550 0.002 0.000 0.339 51 Y C -0.817 175.041 175.900 -0.070 0.000 0.992 51 Y CA -0.575 57.488 58.100 -0.061 0.000 1.100 51 Y CB 1.487 39.911 38.460 -0.059 0.000 1.192 51 Y HN 0.197 nan 8.280 nan 0.000 0.458 52 V N 6.550 126.169 119.914 -0.491 0.000 2.407 52 V HA 0.509 4.630 4.120 0.002 0.000 0.291 52 V C 0.520 176.356 176.094 -0.430 0.000 1.018 52 V CA -0.612 61.498 62.300 -0.318 0.000 0.842 52 V CB 1.153 32.830 31.823 -0.244 0.000 0.996 52 V HN 1.015 nan 8.190 nan 0.000 0.426 53 G N 3.849 112.524 108.800 -0.209 0.000 2.651 53 G HA2 0.258 4.220 3.960 0.002 0.000 0.260 53 G HA3 0.258 4.220 3.960 0.002 0.000 0.260 53 G C -0.018 174.691 174.900 -0.320 0.000 1.216 53 G CA -0.613 44.371 45.100 -0.194 0.000 0.913 53 G HN 0.649 nan 8.290 nan 0.000 0.535 54 K N -0.421 119.713 120.400 -0.444 0.000 2.469 54 K HA 0.015 4.336 4.320 0.002 0.000 0.274 54 K C -0.400 175.712 176.600 -0.813 0.000 0.983 54 K CA 0.184 55.982 56.287 -0.815 0.000 0.974 54 K CB 0.176 31.931 32.500 -1.241 0.000 0.913 54 K HN 0.525 nan 8.250 nan 0.000 0.493 55 Y N -2.059 118.028 120.300 -0.356 0.000 4.538 55 Y HA -0.272 4.279 4.550 0.002 0.000 0.225 55 Y C 0.112 175.872 175.900 -0.233 0.000 1.074 55 Y CA 0.311 58.192 58.100 -0.365 0.000 1.942 55 Y CB -2.549 35.409 38.460 -0.837 0.000 1.618 55 Y HN 0.354 nan 8.280 nan 0.000 0.642 56 S N 1.755 117.384 115.700 -0.119 0.000 2.565 56 S HA 0.633 5.105 4.470 0.002 0.000 0.290 56 S C 0.236 174.825 174.600 -0.018 0.000 1.150 56 S CA -0.754 57.395 58.200 -0.084 0.000 1.058 56 S CB 1.367 64.488 63.200 -0.130 0.000 1.032 56 S HN 0.438 nan 8.310 nan 0.000 0.510 57 N N 0.172 118.866 118.700 -0.011 0.000 2.249 57 N HA 0.422 5.163 4.740 0.002 0.000 0.296 57 N C -1.750 173.773 175.510 0.021 0.000 1.051 57 N CA -0.671 52.438 53.050 0.098 0.000 0.815 57 N CB 1.580 40.149 38.487 0.137 0.000 1.487 57 N HN 0.252 nan 8.380 nan 0.000 0.475 58 V N 1.531 121.532 119.914 0.145 0.000 2.304 58 V HA 0.216 4.337 4.120 0.002 0.000 0.278 58 V C 0.464 176.709 176.094 0.251 0.000 1.018 58 V CA -0.633 61.719 62.300 0.087 0.000 0.814 58 V CB 0.694 32.536 31.823 0.032 0.000 1.021 58 V HN 0.662 nan 8.190 nan 0.000 0.440 59 Q N 1.768 121.592 119.800 0.039 0.000 2.631 59 Q HA 0.181 4.523 4.340 0.002 0.000 0.210 59 Q C -0.232 175.867 176.000 0.164 0.000 1.094 59 Q CA -0.326 55.480 55.803 0.004 0.000 1.055 59 Q CB 0.519 28.953 28.738 -0.506 0.000 1.261 59 Q HN 0.746 nan 8.270 nan 0.000 0.615 60 D N 1.211 121.769 120.400 0.263 0.000 2.443 60 D HA -0.038 4.603 4.640 0.002 0.000 0.239 60 D C -0.169 176.234 176.300 0.172 0.000 1.136 60 D CA 0.139 54.290 54.000 0.251 0.000 0.879 60 D CB 0.200 41.165 40.800 0.274 0.000 1.195 60 D HN 0.388 nan 8.370 nan 0.000 0.443 61 N N -0.427 118.347 118.700 0.122 0.000 2.693 61 N HA -0.178 4.564 4.740 0.002 0.000 0.249 61 N C -0.970 174.582 175.510 0.070 0.000 1.119 61 N CA 0.321 53.421 53.050 0.084 0.000 0.717 61 N CB -0.928 37.606 38.487 0.078 0.000 1.071 61 N HN 0.187 nan 8.380 nan 0.000 0.555 62 V N 0.408 120.363 119.914 0.069 0.000 2.644 62 V HA 0.404 4.526 4.120 0.002 0.000 0.295 62 V C 0.633 176.748 176.094 0.035 0.000 1.053 62 V CA -0.189 62.140 62.300 0.048 0.000 0.987 62 V CB 2.010 33.855 31.823 0.037 0.000 1.006 62 V HN 0.165 nan 8.190 nan 0.000 0.472 63 S N 4.706 120.426 115.700 0.033 0.000 2.521 63 S HA 0.707 5.179 4.470 0.002 0.000 0.295 63 S C -0.733 173.890 174.600 0.040 0.000 1.098 63 S CA -0.419 57.798 58.200 0.029 0.000 0.999 63 S CB 1.390 64.608 63.200 0.031 0.000 1.034 63 S HN 0.493 nan 8.310 nan 0.000 0.483 64 I N 2.948 123.535 120.570 0.029 0.000 2.466 64 I HA 0.486 4.657 4.170 0.002 0.000 0.289 64 I C -0.145 176.004 176.117 0.054 0.000 1.026 64 I CA -0.399 60.918 61.300 0.029 0.000 1.078 64 I CB 1.785 39.787 38.000 0.003 0.000 1.249 64 I HN 0.689 nan 8.210 nan 0.000 0.429 65 H N 3.359 122.325 119.070 -0.174 0.000 2.947 65 H HA 0.647 5.205 4.556 0.002 0.000 0.290 65 H C -1.271 173.715 175.328 -0.571 0.000 1.430 65 H CA -0.423 55.425 56.048 -0.333 0.000 1.189 65 H CB 2.515 32.088 29.762 -0.315 0.000 1.875 65 H HN 0.640 nan 8.280 nan 0.000 0.568 66 T N -1.114 112.751 114.554 -1.150 0.000 2.754 66 T HA 0.572 4.923 4.350 0.002 0.000 0.296 66 T C -1.149 173.157 174.700 -0.657 0.000 1.205 66 T CA -0.828 60.815 62.100 -0.762 0.000 1.009 66 T CB 1.747 70.405 68.868 -0.350 0.000 1.368 66 T HN 0.413 nan 8.240 nan 0.000 0.509 67 S N -0.629 114.978 115.700 -0.156 0.000 2.599 67 S HA 0.546 5.017 4.470 0.002 0.000 0.287 67 S C -1.256 173.388 174.600 0.074 0.000 1.105 67 S CA -0.833 57.403 58.200 0.060 0.000 0.899 67 S CB 0.740 64.086 63.200 0.244 0.000 1.100 67 S HN 0.827 nan 8.310 nan 0.000 0.482 68 H N 1.030 120.144 119.070 0.074 0.000 3.187 68 H HA 0.320 4.877 4.556 0.002 0.000 0.286 68 H C 1.480 176.815 175.328 0.011 0.000 0.944 68 H CA 1.914 57.983 56.048 0.035 0.000 1.429 68 H CB -0.214 29.566 29.762 0.031 0.000 1.483 68 H HN 1.017 nan 8.280 nan 0.000 0.555 69 G N 2.544 111.327 108.800 -0.029 0.000 2.217 69 G HA2 -0.291 3.670 3.960 0.002 0.000 0.246 69 G HA3 -0.291 3.670 3.960 0.002 0.000 0.246 69 G C -0.233 174.395 174.900 -0.454 0.000 0.990 69 G CA -0.120 44.835 45.100 -0.242 0.000 0.627 69 G HN 0.578 nan 8.290 nan 0.000 0.522 70 Y N 2.420 122.706 120.300 -0.024 0.000 2.919 70 Y HA 0.462 5.014 4.550 0.003 0.000 0.341 70 Y C -1.968 173.887 175.900 -0.075 0.000 1.045 70 Y CA -2.188 55.892 58.100 -0.032 0.000 1.218 70 Y CB 1.623 40.081 38.460 -0.002 0.000 1.137 70 Y HN 0.092 nan 8.280 nan 0.000 0.577 71 P HA 0.189 nan 4.420 nan 0.000 0.278 71 P C -0.375 176.926 177.300 0.001 0.000 1.258 71 P CA -0.399 62.687 63.100 -0.025 0.000 0.811 71 P CB 1.647 33.323 31.700 -0.041 0.000 1.063 72 T N 1.759 116.304 114.554 -0.015 0.000 2.749 72 T HA 0.278 4.630 4.350 0.002 0.000 0.287 72 T C -0.243 174.477 174.700 0.034 0.000 0.970 72 T CA -0.244 61.858 62.100 0.003 0.000 0.980 72 T CB 0.211 69.066 68.868 -0.022 0.000 0.924 72 T HN 0.316 nan 8.240 nan 0.000 0.456 73 E N 3.257 123.480 120.200 0.039 0.000 2.185 73 E HA 0.383 4.735 4.350 0.002 0.000 0.261 73 E C -0.627 176.008 176.600 0.059 0.000 0.879 73 E CA -0.749 55.693 56.400 0.070 0.000 0.756 73 E CB 1.362 31.074 29.700 0.020 0.000 1.152 73 E HN 0.373 nan 8.360 nan 0.000 0.416 74 I N 2.542 123.161 120.570 0.081 0.000 2.377 74 I HA 0.309 4.480 4.170 0.002 0.000 0.293 74 I C 1.059 177.197 176.117 0.035 0.000 0.987 74 I CA -0.301 61.014 61.300 0.025 0.000 1.185 74 I CB 1.079 39.067 38.000 -0.020 0.000 1.341 74 I HN 0.592 nan 8.210 nan 0.000 0.455 75 G N 5.927 114.723 108.800 -0.006 0.000 2.485 75 G HA2 0.266 4.227 3.960 0.002 0.000 0.260 75 G HA3 0.266 4.227 3.960 0.002 0.000 0.260 75 G C -0.067 174.784 174.900 -0.083 0.000 1.459 75 G CA -0.376 44.710 45.100 -0.024 0.000 1.060 75 G HN 0.653 nan 8.290 nan 0.000 0.546 76 E N -1.554 118.575 120.200 -0.118 0.000 2.250 76 E HA 0.344 4.696 4.350 0.002 0.000 0.269 76 E C -1.028 175.452 176.600 -0.201 0.000 1.018 76 E CA -0.777 55.518 56.400 -0.175 0.000 0.873 76 E CB 1.170 30.804 29.700 -0.109 0.000 1.134 76 E HN 0.362 nan 8.360 nan 0.000 0.403 77 Y N -1.171 119.013 120.300 -0.193 0.000 3.168 77 Y HA -0.212 4.339 4.550 0.002 0.000 0.207 77 Y C -0.653 175.092 175.900 -0.258 0.000 1.280 77 Y CA -0.029 57.919 58.100 -0.253 0.000 1.235 77 Y CB -1.719 36.370 38.460 -0.619 0.000 1.370 77 Y HN 0.156 nan 8.280 nan 0.000 0.537 78 V N 0.191 120.054 119.914 -0.086 0.000 2.459 78 V HA 0.500 4.622 4.120 0.002 0.000 0.295 78 V C 0.434 176.462 176.094 -0.111 0.000 1.029 78 V CA -0.728 61.515 62.300 -0.096 0.000 0.874 78 V CB 2.260 34.027 31.823 -0.094 0.000 0.985 78 V HN 0.233 nan 8.190 nan 0.000 0.438 79 T N 6.145 120.617 114.554 -0.136 0.000 2.771 79 T HA 0.613 4.964 4.350 0.002 0.000 0.281 79 T C -0.203 174.393 174.700 -0.174 0.000 0.982 79 T CA -0.109 61.865 62.100 -0.209 0.000 0.978 79 T CB 0.788 69.494 68.868 -0.269 0.000 0.930 79 T HN 0.405 nan 8.240 nan 0.000 0.447 80 I N 3.181 123.635 120.570 -0.193 0.000 2.388 80 I HA 0.336 4.508 4.170 0.002 0.000 0.281 80 I C 1.230 177.225 176.117 -0.204 0.000 1.046 80 I CA -0.799 60.417 61.300 -0.140 0.000 1.187 80 I CB 0.929 38.878 38.000 -0.085 0.000 1.351 80 I HN 0.696 nan 8.210 nan 0.000 0.472 81 G N 4.945 113.634 108.800 -0.185 0.000 2.559 81 G HA2 0.017 3.978 3.960 0.002 0.000 0.235 81 G HA3 0.017 3.978 3.960 0.002 0.000 0.235 81 G C 0.233 175.031 174.900 -0.170 0.000 1.266 81 G CA -0.333 44.630 45.100 -0.229 0.000 0.847 81 G HN 0.589 nan 8.290 nan 0.000 0.583 82 H N 1.048 120.100 119.070 -0.030 0.000 3.152 82 H HA -0.113 4.444 4.556 0.002 0.000 0.319 82 H C 1.246 176.581 175.328 0.012 0.000 0.994 82 H CA 1.326 57.374 56.048 -0.000 0.000 1.370 82 H CB 0.154 29.922 29.762 0.010 0.000 1.322 82 H HN 0.794 nan 8.280 nan 0.000 0.590 83 N N -1.112 117.668 118.700 0.133 0.000 2.713 83 N HA -0.208 4.534 4.740 0.002 0.000 0.251 83 N C 0.104 175.648 175.510 0.056 0.000 1.117 83 N CA 0.473 53.574 53.050 0.085 0.000 0.770 83 N CB -0.553 37.983 38.487 0.081 0.000 1.137 83 N HN 0.687 nan 8.380 nan 0.000 0.566 84 A N 0.229 123.072 122.820 0.040 0.000 2.259 84 A HA 0.681 5.002 4.320 0.002 0.000 0.278 84 A C 0.383 177.986 177.584 0.032 0.000 1.107 84 A CA -0.010 52.044 52.037 0.028 0.000 0.828 84 A CB 0.929 19.934 19.000 0.008 0.000 1.111 84 A HN 0.205 nan 8.150 nan 0.000 0.498 85 M N 1.438 121.060 119.600 0.037 0.000 2.224 85 M HA 0.428 4.910 4.480 0.002 0.000 0.281 85 M C -1.990 174.348 176.300 0.064 0.000 1.025 85 M CA -0.383 54.950 55.300 0.055 0.000 0.954 85 M CB 1.413 34.052 32.600 0.065 0.000 1.639 85 M HN 0.365 nan 8.290 nan 0.000 0.461 86 V N 5.243 125.197 119.914 0.066 0.000 2.409 86 V HA 0.440 4.561 4.120 0.002 0.000 0.291 86 V C -0.505 175.646 176.094 0.095 0.000 1.020 86 V CA -0.654 61.685 62.300 0.065 0.000 0.848 86 V CB 1.562 33.401 31.823 0.027 0.000 0.990 86 V HN 0.715 nan 8.190 nan 0.000 0.430 87 H N 3.718 122.799 119.070 0.018 0.000 2.708 87 H HA 0.378 4.936 4.556 0.003 0.000 0.320 87 H C 0.898 176.216 175.328 -0.015 0.000 0.991 87 H CA 0.487 56.543 56.048 0.014 0.000 1.243 87 H CB 1.515 31.287 29.762 0.016 0.000 1.446 87 H HN 0.946 nan 8.280 nan 0.000 0.502 88 G N 3.765 112.517 108.800 -0.080 0.000 2.412 88 G HA2 -0.163 3.799 3.960 0.002 0.000 0.297 88 G HA3 -0.163 3.799 3.960 0.002 0.000 0.297 88 G C 0.069 175.016 174.900 0.078 0.000 0.965 88 G CA 0.663 45.777 45.100 0.023 0.000 1.134 88 G HN 0.778 nan 8.290 nan 0.000 0.511 89 A N -0.385 122.464 122.820 0.049 0.000 2.350 89 A HA 0.903 5.224 4.320 0.002 0.000 0.318 89 A C 0.101 177.711 177.584 0.043 0.000 1.132 89 A CA -0.794 51.273 52.037 0.051 0.000 0.811 89 A CB 1.327 20.348 19.000 0.035 0.000 1.313 89 A HN 0.340 nan 8.150 nan 0.000 0.454 90 K N 0.641 121.065 120.400 0.041 0.000 2.307 90 K HA 0.583 4.905 4.320 0.002 0.000 0.263 90 K C -1.528 175.082 176.600 0.016 0.000 0.973 90 K CA -0.377 55.927 56.287 0.027 0.000 0.846 90 K CB 1.928 34.444 32.500 0.026 0.000 1.100 90 K HN 0.382 nan 8.250 nan 0.000 0.438 91 V N 2.352 122.272 119.914 0.009 0.000 2.495 91 V HA 0.395 4.517 4.120 0.002 0.000 0.298 91 V C 0.730 176.819 176.094 -0.009 0.000 1.031 91 V CA -0.699 61.600 62.300 -0.001 0.000 0.871 91 V CB 1.754 33.573 31.823 -0.008 0.000 0.988 91 V HN 0.979 nan 8.190 nan 0.000 0.432 92 G N 3.338 112.128 108.800 -0.017 0.000 2.485 92 G HA2 0.190 4.152 3.960 0.002 0.000 0.260 92 G HA3 0.190 4.152 3.960 0.002 0.000 0.260 92 G C -0.067 174.805 174.900 -0.048 0.000 1.459 92 G CA -0.567 44.519 45.100 -0.023 0.000 1.060 92 G HN 0.621 nan 8.290 nan 0.000 0.546 93 N N -0.910 117.759 118.700 -0.051 0.000 2.508 93 N HA 0.251 4.993 4.740 0.002 0.000 0.285 93 N C -0.981 174.450 175.510 -0.131 0.000 1.144 93 N CA -0.216 52.756 53.050 -0.129 0.000 0.978 93 N CB 0.848 39.300 38.487 -0.058 0.000 1.180 93 N HN 0.437 nan 8.380 nan 0.000 0.484 94 Y N -1.925 118.288 120.300 -0.147 0.000 3.001 94 Y HA -0.210 4.342 4.550 0.002 0.000 0.187 94 Y C -0.623 175.174 175.900 -0.172 0.000 1.462 94 Y CA -0.140 57.827 58.100 -0.222 0.000 0.936 94 Y CB -1.857 36.237 38.460 -0.610 0.000 1.337 94 Y HN 0.106 nan 8.280 nan 0.000 0.428 95 V N 2.612 122.504 119.914 -0.037 0.000 2.656 95 V HA 0.540 4.661 4.120 0.002 0.000 0.307 95 V C 0.280 176.354 176.094 -0.033 0.000 1.051 95 V CA -1.174 61.113 62.300 -0.021 0.000 0.893 95 V CB 2.564 34.369 31.823 -0.030 0.000 0.999 95 V HN 0.250 nan 8.190 nan 0.000 0.426 96 I N 5.163 125.728 120.570 -0.009 0.000 2.354 96 I HA 0.376 4.548 4.170 0.002 0.000 0.286 96 I C -0.657 175.456 176.117 -0.007 0.000 1.007 96 I CA -0.479 60.807 61.300 -0.023 0.000 1.167 96 I CB 1.363 39.372 38.000 0.015 0.000 1.320 96 I HN 0.345 nan 8.210 nan 0.000 0.458 97 I N 5.953 126.503 120.570 -0.033 0.000 2.308 97 I HA 0.191 4.363 4.170 0.002 0.000 0.293 97 I C 1.210 177.318 176.117 -0.015 0.000 1.078 97 I CA 0.106 61.395 61.300 -0.019 0.000 1.292 97 I CB 0.459 38.440 38.000 -0.031 0.000 1.423 97 I HN 0.569 nan 8.210 nan 0.000 0.493 98 G N 7.127 115.935 108.800 0.014 0.000 2.647 98 G HA2 0.187 4.149 3.960 0.002 0.000 0.234 98 G HA3 0.187 4.149 3.960 0.002 0.000 0.234 98 G C 0.312 175.226 174.900 0.024 0.000 1.252 98 G CA -0.574 44.544 45.100 0.029 0.000 0.846 98 G HN 0.579 nan 8.290 nan 0.000 0.589 99 I N 0.361 120.958 120.570 0.045 0.000 2.618 99 I HA -0.040 4.132 4.170 0.002 0.000 0.284 99 I C 1.247 177.397 176.117 0.056 0.000 1.146 99 I CA 0.644 61.982 61.300 0.064 0.000 1.425 99 I CB 0.845 38.911 38.000 0.111 0.000 1.383 99 I HN 0.637 nan 8.210 nan 0.000 0.562 100 S N 2.395 118.128 115.700 0.055 0.000 3.445 100 S HA -0.171 4.300 4.470 0.002 0.000 0.319 100 S C 0.465 175.086 174.600 0.034 0.000 1.209 100 S CA 1.005 59.232 58.200 0.045 0.000 0.934 100 S CB -1.187 62.040 63.200 0.045 0.000 0.999 100 S HN 0.943 nan 8.310 nan 0.000 0.582 101 S N -0.246 115.473 115.700 0.031 0.000 2.693 101 S HA 0.779 5.250 4.470 0.002 0.000 0.276 101 S C -0.084 174.531 174.600 0.025 0.000 1.192 101 S CA -0.530 57.685 58.200 0.026 0.000 0.994 101 S CB 1.852 65.067 63.200 0.025 0.000 1.012 101 S HN 0.400 nan 8.310 nan 0.000 0.550 102 V N 1.857 121.784 119.914 0.022 0.000 2.577 102 V HA 0.475 4.597 4.120 0.002 0.000 0.303 102 V C -1.024 175.083 176.094 0.022 0.000 1.042 102 V CA -0.758 61.556 62.300 0.024 0.000 0.872 102 V CB 1.574 33.407 31.823 0.018 0.000 0.998 102 V HN 0.810 nan 8.190 nan 0.000 0.423 103 I N 5.707 126.295 120.570 0.030 0.000 2.382 103 I HA 0.492 4.663 4.170 0.002 0.000 0.286 103 I C -0.067 176.071 176.117 0.036 0.000 1.002 103 I CA -0.302 61.014 61.300 0.026 0.000 1.135 103 I CB 1.360 39.376 38.000 0.026 0.000 1.288 103 I HN 0.442 nan 8.210 nan 0.000 0.448 104 L N 3.980 125.211 121.223 0.013 0.000 2.448 104 L HA 0.409 4.751 4.340 0.002 0.000 0.258 104 L C 0.576 177.431 176.870 -0.024 0.000 1.104 104 L CA -0.924 53.914 54.840 -0.002 0.000 0.800 104 L CB 0.605 42.638 42.059 -0.042 0.000 1.241 104 L HN 0.452 nan 8.230 nan 0.000 0.472 105 D N 1.153 121.506 120.400 -0.077 0.000 2.487 105 D HA 0.106 4.747 4.640 0.002 0.000 0.243 105 D C 0.908 177.020 176.300 -0.314 0.000 1.154 105 D CA 1.247 55.116 54.000 -0.218 0.000 0.876 105 D CB 0.903 41.471 40.800 -0.386 0.000 1.161 105 D HN 0.849 nan 8.370 nan 0.000 0.478 106 G N 1.636 110.326 108.800 -0.182 0.000 2.195 106 G HA2 -0.230 3.732 3.960 0.002 0.000 0.246 106 G HA3 -0.230 3.732 3.960 0.002 0.000 0.246 106 G C 0.501 175.427 174.900 0.042 0.000 0.984 106 G CA 0.113 45.216 45.100 0.005 0.000 0.633 106 G HN 0.866 nan 8.290 nan 0.000 0.525 107 A N 0.229 123.056 122.820 0.011 0.000 2.462 107 A HA 0.566 4.887 4.320 0.002 0.000 0.243 107 A C 0.539 178.144 177.584 0.035 0.000 1.076 107 A CA 0.581 52.629 52.037 0.019 0.000 0.773 107 A CB 0.449 19.455 19.000 0.010 0.000 1.010 107 A HN 0.206 nan 8.150 nan 0.000 0.493 108 K N 3.062 123.480 120.400 0.030 0.000 2.572 108 K HA 0.332 4.654 4.320 0.002 0.000 0.244 108 K C -1.184 175.428 176.600 0.020 0.000 0.965 108 K CA -0.383 55.921 56.287 0.028 0.000 0.943 108 K CB 0.860 33.379 32.500 0.030 0.000 1.154 108 K HN 0.597 nan 8.250 nan 0.000 0.447 109 I N 2.593 123.171 120.570 0.015 0.000 2.331 109 I HA 0.233 4.405 4.170 0.002 0.000 0.292 109 I C 1.351 177.469 176.117 0.002 0.000 0.998 109 I CA -0.451 60.855 61.300 0.010 0.000 1.267 109 I CB 0.768 38.772 38.000 0.007 0.000 1.386 109 I HN 0.509 nan 8.210 nan 0.000 0.476 110 G N 5.587 114.387 108.800 0.000 0.000 2.570 110 G HA2 0.189 4.150 3.960 0.002 0.000 0.276 110 G HA3 0.189 4.150 3.960 0.002 0.000 0.276 110 G C -0.191 174.685 174.900 -0.039 0.000 1.346 110 G CA -0.425 44.668 45.100 -0.013 0.000 1.034 110 G HN 0.583 nan 8.290 nan 0.000 0.512 111 D N -0.815 119.541 120.400 -0.072 0.000 2.348 111 D HA 0.228 4.870 4.640 0.002 0.000 0.249 111 D C 0.233 176.413 176.300 -0.200 0.000 1.110 111 D CA -0.152 53.774 54.000 -0.124 0.000 0.967 111 D CB 0.322 41.059 40.800 -0.104 0.000 1.139 111 D HN 0.463 nan 8.370 nan 0.000 0.466 112 H N -1.380 117.608 119.070 -0.137 0.000 2.592 112 H HA -0.133 4.424 4.556 0.002 0.000 0.323 112 H C -0.878 174.384 175.328 -0.109 0.000 1.117 112 H CA 0.209 56.142 56.048 -0.191 0.000 1.120 112 H CB -1.422 27.968 29.762 -0.621 0.000 1.561 112 H HN -0.008 nan 8.280 nan 0.000 0.409 113 V N 1.977 121.914 119.914 0.038 0.000 2.735 113 V HA 0.497 4.619 4.120 0.002 0.000 0.310 113 V C 0.688 176.825 176.094 0.072 0.000 1.061 113 V CA -0.686 61.648 62.300 0.057 0.000 0.913 113 V CB 3.085 34.923 31.823 0.024 0.000 1.005 113 V HN 0.234 nan 8.190 nan 0.000 0.428 114 I N 4.953 125.575 120.570 0.088 0.000 2.436 114 I HA 0.456 4.627 4.170 0.002 0.000 0.289 114 I C -1.001 175.157 176.117 0.068 0.000 1.010 114 I CA -0.618 60.735 61.300 0.088 0.000 1.098 114 I CB 1.913 39.988 38.000 0.124 0.000 1.266 114 I HN 0.311 nan 8.210 nan 0.000 0.434 115 I N 5.236 125.838 120.570 0.054 0.000 2.312 115 I HA 0.292 4.464 4.170 0.002 0.000 0.290 115 I C 0.966 177.112 176.117 0.048 0.000 1.008 115 I CA -0.220 61.106 61.300 0.044 0.000 1.226 115 I CB 0.938 38.955 38.000 0.029 0.000 1.371 115 I HN 0.581 nan 8.210 nan 0.000 0.468 116 G N 4.699 113.528 108.800 0.048 0.000 2.559 116 G HA2 0.316 4.278 3.960 0.002 0.000 0.235 116 G HA3 0.316 4.278 3.960 0.002 0.000 0.235 116 G C 0.309 175.235 174.900 0.044 0.000 1.266 116 G CA -0.307 44.822 45.100 0.049 0.000 0.847 116 G HN 0.834 nan 8.290 nan 0.000 0.583 117 A N 0.246 123.094 122.820 0.048 0.000 2.511 117 A HA 0.528 4.850 4.320 0.002 0.000 0.242 117 A C 1.728 179.334 177.584 0.036 0.000 1.069 117 A CA 1.103 53.167 52.037 0.046 0.000 0.763 117 A CB -0.266 18.765 19.000 0.052 0.000 1.001 117 A HN 2.632 nan 8.150 nan 0.000 0.498 118 G N 0.486 109.306 108.800 0.034 0.000 2.168 118 G HA2 0.100 4.062 3.960 0.002 0.000 0.263 118 G HA3 0.100 4.062 3.960 0.002 0.000 0.263 118 G C 0.616 175.530 174.900 0.024 0.000 0.977 118 G CA 0.728 45.845 45.100 0.028 0.000 0.659 118 G HN 2.174 nan 8.290 nan 0.000 0.533 119 A N -0.794 122.041 122.820 0.025 0.000 2.351 119 A HA 0.712 5.033 4.320 0.002 0.000 0.257 119 A C 0.225 177.820 177.584 0.018 0.000 1.087 119 A CA 0.369 52.419 52.037 0.022 0.000 0.798 119 A CB 1.297 20.312 19.000 0.025 0.000 1.033 119 A HN 1.170 nan 8.150 nan 0.000 0.488 120 V N 2.910 122.832 119.914 0.014 0.000 2.357 120 V HA 0.217 4.339 4.120 0.002 0.000 0.281 120 V C -0.360 175.738 176.094 0.008 0.000 1.015 120 V CA -0.511 61.795 62.300 0.010 0.000 0.827 120 V CB 1.283 33.109 31.823 0.005 0.000 1.018 120 V HN 0.617 nan 8.190 nan 0.000 0.432 121 V N 8.093 128.012 119.914 0.009 0.000 2.405 121 V HA 0.216 4.337 4.120 0.002 0.000 0.264 121 V C -1.895 174.198 176.094 -0.002 0.000 1.048 121 V CA -1.453 60.851 62.300 0.007 0.000 0.966 121 V CB 0.978 32.808 31.823 0.011 0.000 1.015 121 V HN 0.675 nan 8.190 nan 0.000 0.477 122 P HA 0.112 nan 4.420 nan 0.000 0.270 122 P C -2.573 174.711 177.300 -0.026 0.000 1.221 122 P CA -0.872 62.219 63.100 -0.016 0.000 0.788 122 P CB -0.224 31.470 31.700 -0.011 0.000 0.904 123 P HA -0.001 nan 4.420 nan 0.000 0.268 123 P C 0.015 177.284 177.300 -0.052 0.000 1.205 123 P CA 0.603 63.659 63.100 -0.073 0.000 0.771 123 P CB -0.025 31.616 31.700 -0.098 0.000 0.858 124 N N -1.241 117.427 118.700 -0.053 0.000 2.713 124 N HA -0.218 4.523 4.740 0.002 0.000 0.251 124 N C 0.047 175.561 175.510 0.008 0.000 1.117 124 N CA 1.135 54.181 53.050 -0.007 0.000 0.770 124 N CB -1.037 37.452 38.487 0.003 0.000 1.137 124 N HN 0.421 nan 8.380 nan 0.000 0.566 125 K N 2.000 122.402 120.400 0.002 0.000 2.322 125 K HA 0.221 4.542 4.320 0.002 0.000 0.283 125 K C -0.231 176.379 176.600 0.017 0.000 1.042 125 K CA 0.204 56.497 56.287 0.009 0.000 0.958 125 K CB 0.567 33.071 32.500 0.006 0.000 0.984 125 K HN 0.066 nan 8.250 nan 0.000 0.473 126 E N 4.451 124.663 120.200 0.020 0.000 2.109 126 E HA 0.252 4.603 4.350 0.002 0.000 0.278 126 E C -0.619 175.995 176.600 0.024 0.000 0.954 126 E CA -0.631 55.783 56.400 0.023 0.000 0.779 126 E CB 0.915 30.629 29.700 0.025 0.000 1.093 126 E HN 0.416 nan 8.360 nan 0.000 0.401 127 I N 5.414 125.999 120.570 0.024 0.000 2.330 127 I HA 0.279 4.450 4.170 0.002 0.000 0.289 127 I C -2.227 173.908 176.117 0.029 0.000 1.001 127 I CA -2.924 58.392 61.300 0.027 0.000 1.193 127 I CB 0.644 38.660 38.000 0.026 0.000 1.345 127 I HN 0.209 nan 8.210 nan 0.000 0.461 128 P HA 0.051 nan 4.420 nan 0.000 0.269 128 P C -0.446 176.883 177.300 0.048 0.000 1.215 128 P CA -0.186 62.942 63.100 0.047 0.000 0.780 128 P CB 0.551 32.286 31.700 0.059 0.000 0.898 129 D N 1.288 121.711 120.400 0.039 0.000 2.390 129 D HA -0.072 4.569 4.640 0.002 0.000 0.236 129 D C 0.310 176.654 176.300 0.074 0.000 1.189 129 D CA 0.600 54.579 54.000 -0.036 0.000 0.887 129 D CB -0.174 40.569 40.800 -0.095 0.000 1.198 129 D HN 0.449 nan 8.370 nan 0.000 0.444 130 Y N -1.466 118.900 120.300 0.111 0.000 3.825 130 Y HA -0.268 4.283 4.550 0.002 0.000 0.221 130 Y C 0.258 176.197 175.900 0.065 0.000 1.195 130 Y CA 0.422 58.574 58.100 0.087 0.000 1.699 130 Y CB -2.155 36.330 38.460 0.042 0.000 1.531 130 Y HN 0.059 nan 8.280 nan 0.000 0.640 131 S N 0.096 115.886 115.700 0.150 0.000 2.593 131 S HA 0.745 5.216 4.470 0.002 0.000 0.297 131 S C -0.467 174.191 174.600 0.096 0.000 1.112 131 S CA -0.881 57.387 58.200 0.112 0.000 1.043 131 S CB 2.318 65.566 63.200 0.081 0.000 1.054 131 S HN 0.249 nan 8.310 nan 0.000 0.516 132 L N 3.297 124.569 121.223 0.083 0.000 2.287 132 L HA 0.658 5.000 4.340 0.002 0.000 0.287 132 L C -1.186 175.718 176.870 0.057 0.000 1.022 132 L CA -0.349 54.535 54.840 0.073 0.000 0.814 132 L CB 0.990 43.091 42.059 0.069 0.000 1.217 132 L HN 0.441 nan 8.230 nan 0.000 0.420 133 V N 6.561 126.506 119.914 0.052 0.000 2.513 133 V HA 0.607 4.729 4.120 0.002 0.000 0.299 133 V C -0.021 176.095 176.094 0.037 0.000 1.035 133 V CA -0.511 61.813 62.300 0.041 0.000 0.889 133 V CB 1.588 33.433 31.823 0.036 0.000 0.988 133 V HN 0.698 nan 8.190 nan 0.000 0.440 134 L N 3.110 124.351 121.223 0.031 0.000 2.415 134 L HA 0.950 5.292 4.340 0.002 0.000 0.256 134 L C 0.336 177.220 176.870 0.022 0.000 1.010 134 L CA -0.336 54.521 54.840 0.028 0.000 0.826 134 L CB 2.324 44.399 42.059 0.028 0.000 1.405 134 L HN 0.935 nan 8.230 nan 0.000 0.410 135 G N 0.587 109.399 108.800 0.020 0.000 2.710 135 G HA2 0.031 3.992 3.960 0.002 0.000 0.668 135 G HA3 0.031 3.992 3.960 0.002 0.000 0.668 135 G C -1.443 173.466 174.900 0.014 0.000 1.320 135 G CA -0.580 44.530 45.100 0.016 0.000 0.860 135 G HN 0.577 nan 8.290 nan 0.000 0.538 136 V N 2.429 122.349 119.914 0.011 0.000 2.498 136 V HA 0.498 4.619 4.120 0.002 0.000 0.283 136 V C -1.362 174.736 176.094 0.005 0.000 1.015 136 V CA -0.623 61.682 62.300 0.008 0.000 0.867 136 V CB 1.370 33.197 31.823 0.007 0.000 1.025 136 V HN 1.021 nan 8.190 nan 0.000 0.441 137 P HA 0.282 nan 4.420 nan 0.000 0.271 137 P C 0.356 177.661 177.300 0.009 0.000 1.216 137 P CA 0.144 63.246 63.100 0.004 0.000 0.776 137 P CB 1.187 32.889 31.700 0.002 0.000 0.881 138 G N 1.665 110.471 108.800 0.010 0.000 2.491 138 G HA2 0.401 4.362 3.960 0.002 0.000 0.242 138 G HA3 0.401 4.362 3.960 0.002 0.000 0.242 138 G C -0.413 174.497 174.900 0.016 0.000 1.266 138 G CA -0.066 45.043 45.100 0.015 0.000 0.844 138 G HN 0.665 nan 8.290 nan 0.000 0.571 139 K N 0.351 120.763 120.400 0.019 0.000 2.551 139 K HA 0.438 4.760 4.320 0.002 0.000 0.269 139 K C -0.614 176.002 176.600 0.026 0.000 0.949 139 K CA -0.691 55.609 56.287 0.021 0.000 0.849 139 K CB 1.979 34.489 32.500 0.018 0.000 1.411 139 K HN 0.325 nan 8.250 nan 0.000 0.432 140 V N 4.186 124.117 119.914 0.028 0.000 2.485 140 V HA 0.027 4.148 4.120 0.002 0.000 0.287 140 V C 1.222 177.335 176.094 0.031 0.000 1.022 140 V CA 0.388 62.709 62.300 0.035 0.000 1.067 140 V CB 0.593 32.438 31.823 0.038 0.000 0.967 140 V HN 0.676 nan 8.190 nan 0.000 0.479 141 V N 2.571 122.505 119.914 0.033 0.000 3.523 141 V HA 0.429 4.550 4.120 0.002 0.000 0.255 141 V C 0.572 176.684 176.094 0.029 0.000 1.226 141 V CA 0.686 63.003 62.300 0.029 0.000 1.092 141 V CB -0.481 31.359 31.823 0.028 0.000 0.817 141 V HN 1.017 nan 8.190 nan 0.000 0.458 142 R N -1.387 119.135 120.500 0.037 0.000 2.993 142 R HA 0.382 4.723 4.340 0.002 0.000 0.288 142 R C -1.677 174.653 176.300 0.051 0.000 0.982 142 R CA -0.865 55.257 56.100 0.036 0.000 0.832 142 R CB 0.365 30.683 30.300 0.029 0.000 1.340 142 R HN 0.063 nan 8.270 nan 0.000 0.516 143 Q N 1.125 120.954 119.800 0.049 0.000 2.260 143 Q HA 0.383 4.724 4.340 0.002 0.000 0.242 143 Q C 0.092 176.136 176.000 0.073 0.000 0.932 143 Q CA -0.560 55.286 55.803 0.071 0.000 0.891 143 Q CB 0.983 29.750 28.738 0.048 0.000 1.222 143 Q HN 0.469 nan 8.270 nan 0.000 0.453 144 L N 1.435 122.728 121.223 0.118 0.000 2.483 144 L HA 0.058 4.400 4.340 0.002 0.000 0.275 144 L C 1.157 178.065 176.870 0.063 0.000 1.220 144 L CA 0.094 55.005 54.840 0.118 0.000 0.833 144 L CB 0.024 42.202 42.059 0.197 0.000 1.102 144 L HN 0.734 nan 8.230 nan 0.000 0.490 145 T N -1.997 112.590 114.554 0.054 0.000 2.847 145 T HA 0.173 4.524 4.350 0.002 0.000 0.279 145 T C 0.878 175.589 174.700 0.019 0.000 0.984 145 T CA -0.765 61.346 62.100 0.019 0.000 0.988 145 T CB 1.224 70.102 68.868 0.017 0.000 1.040 145 T HN 0.634 nan 8.240 nan 0.000 0.528 146 E N 0.024 120.218 120.200 -0.010 0.000 2.110 146 E HA -0.185 4.167 4.350 0.002 0.000 0.193 146 E C 1.991 178.606 176.600 0.026 0.000 0.988 146 E CA 1.317 57.708 56.400 -0.015 0.000 0.804 146 E CB -0.048 29.632 29.700 -0.033 0.000 0.745 146 E HN 0.888 nan 8.360 nan 0.000 0.458 147 E N 1.080 121.299 120.200 0.032 0.000 2.106 147 E HA -0.216 4.136 4.350 0.002 0.000 0.192 147 E C 1.667 178.336 176.600 0.116 0.000 0.984 147 E CA 1.037 57.468 56.400 0.052 0.000 0.806 147 E CB 0.152 29.861 29.700 0.014 0.000 0.750 147 E HN 0.286 nan 8.360 nan 0.000 0.458 148 E N 0.204 120.476 120.200 0.121 0.000 2.112 148 E HA -0.102 4.250 4.350 0.002 0.000 0.190 148 E C 2.140 178.889 176.600 0.248 0.000 0.979 148 E CA 0.775 57.296 56.400 0.201 0.000 0.814 148 E CB 0.017 29.812 29.700 0.159 0.000 0.762 148 E HN 0.376 nan 8.360 nan 0.000 0.460 149 I N 1.252 121.930 120.570 0.180 0.000 2.493 149 I HA -0.210 3.961 4.170 0.002 0.000 0.254 149 I C 2.508 178.722 176.117 0.161 0.000 1.160 149 I CA 0.981 62.389 61.300 0.181 0.000 1.445 149 I CB -0.084 37.967 38.000 0.085 0.000 1.086 149 I HN 0.138 nan 8.210 nan 0.000 0.433 150 E N 0.575 120.867 120.200 0.154 0.000 2.112 150 E HA -0.225 4.126 4.350 0.002 0.000 0.190 150 E C 2.162 178.908 176.600 0.244 0.000 0.979 150 E CA 0.693 57.180 56.400 0.146 0.000 0.814 150 E CB -0.122 29.652 29.700 0.124 0.000 0.762 150 E HN 0.583 nan 8.360 nan 0.000 0.460 151 W N 2.013 123.356 121.300 0.071 0.000 2.402 151 W HA -0.173 4.489 4.660 0.002 0.000 0.286 151 W C 1.885 178.471 176.519 0.113 0.000 1.221 151 W CA 1.862 59.256 57.345 0.082 0.000 1.257 151 W CB 0.006 29.507 29.460 0.069 0.000 1.120 151 W HN 0.163 nan 8.180 nan 0.000 0.551 152 T N -1.162 113.482 114.554 0.151 0.000 2.869 152 T HA -0.296 4.055 4.350 0.002 0.000 0.270 152 T C 1.675 176.406 174.700 0.051 0.000 1.082 152 T CA 1.798 63.945 62.100 0.078 0.000 1.123 152 T CB -0.340 68.670 68.868 0.237 0.000 0.856 152 T HN 0.249 nan 8.240 nan 0.000 0.499 153 K N 0.774 121.220 120.400 0.077 0.000 2.240 153 K HA 0.210 4.531 4.320 0.002 0.000 0.202 153 K C 2.454 179.042 176.600 -0.021 0.000 1.053 153 K CA 0.139 56.479 56.287 0.088 0.000 0.973 153 K CB -0.030 32.514 32.500 0.073 0.000 0.924 153 K HN 0.237 nan 8.250 nan 0.000 0.477 154 K N 1.120 121.484 120.400 -0.060 0.000 2.113 154 K HA -0.235 4.086 4.320 0.002 0.000 0.208 154 K C 1.862 178.295 176.600 -0.277 0.000 1.047 154 K CA 2.007 58.255 56.287 -0.065 0.000 0.928 154 K CB -0.168 32.413 32.500 0.136 0.000 0.716 154 K HN 0.060 nan 8.250 nan 0.000 0.446 155 N N 0.239 118.482 118.700 -0.762 0.000 2.120 155 N HA -0.142 4.600 4.740 0.002 0.000 0.188 155 N C 1.465 176.841 175.510 -0.224 0.000 1.024 155 N CA 1.707 54.270 53.050 -0.811 0.000 0.852 155 N CB -0.237 37.519 38.487 -1.218 0.000 1.003 155 N HN 0.316 nan 8.380 nan 0.000 0.424 156 A N 0.448 123.189 122.820 -0.131 0.000 1.930 156 A HA -0.074 4.248 4.320 0.002 0.000 0.217 156 A C 2.040 179.708 177.584 0.140 0.000 1.175 156 A CA 1.329 53.392 52.037 0.043 0.000 0.627 156 A CB -0.570 18.497 19.000 0.112 0.000 0.815 156 A HN 0.473 nan 8.150 nan 0.000 0.443 157 E N -0.266 120.006 120.200 0.120 0.000 2.110 157 E HA -0.148 4.204 4.350 0.002 0.000 0.193 157 E C 1.833 178.498 176.600 0.108 0.000 0.988 157 E CA 1.081 57.553 56.400 0.119 0.000 0.804 157 E CB -0.277 29.481 29.700 0.096 0.000 0.745 157 E HN 0.695 nan 8.360 nan 0.000 0.458 158 I N 0.086 120.710 120.570 0.090 0.000 2.226 158 I HA -0.277 3.895 4.170 0.002 0.000 0.245 158 I C 1.957 178.107 176.117 0.054 0.000 1.100 158 I CA 1.183 62.526 61.300 0.071 0.000 1.374 158 I CB -0.205 37.837 38.000 0.070 0.000 1.057 158 I HN 0.123 nan 8.210 nan 0.000 0.413 159 Y N 0.149 120.470 120.300 0.036 0.000 2.314 159 Y HA -0.136 4.416 4.550 0.003 0.000 0.293 159 Y C 2.453 178.490 175.900 0.227 0.000 1.129 159 Y CA 0.918 59.087 58.100 0.115 0.000 1.201 159 Y CB -0.426 38.096 38.460 0.103 0.000 0.999 159 Y HN -0.109 nan 8.280 nan 0.000 0.541 160 V N -0.059 120.022 119.914 0.278 0.000 2.407 160 V HA -0.257 3.864 4.120 0.002 0.000 0.248 160 V C 2.158 178.346 176.094 0.156 0.000 1.055 160 V CA 1.915 64.346 62.300 0.217 0.000 1.049 160 V CB -0.353 31.578 31.823 0.179 0.000 0.662 160 V HN 0.364 nan 8.190 nan 0.000 0.455 161 E N -0.100 120.168 120.200 0.115 0.000 2.047 161 E HA -0.136 4.215 4.350 0.002 0.000 0.191 161 E C 2.285 178.928 176.600 0.072 0.000 0.987 161 E CA 0.982 57.425 56.400 0.071 0.000 0.799 161 E CB -0.346 29.381 29.700 0.045 0.000 0.752 161 E HN 0.484 nan 8.360 nan 0.000 0.449 162 L N 0.701 121.965 121.223 0.068 0.000 2.012 162 L HA -0.236 4.105 4.340 0.002 0.000 0.210 162 L C 2.573 179.624 176.870 0.301 0.000 1.073 162 L CA 1.338 56.249 54.840 0.118 0.000 0.748 162 L CB -0.566 41.403 42.059 -0.149 0.000 0.891 162 L HN 0.091 nan 8.230 nan 0.000 0.431 163 A N -0.222 122.796 122.820 0.329 0.000 1.873 163 A HA -0.330 3.991 4.320 0.002 0.000 0.218 163 A C 2.205 179.659 177.584 -0.216 0.000 1.193 163 A CA 2.254 54.242 52.037 -0.081 0.000 0.629 163 A CB -0.726 18.300 19.000 0.044 0.000 0.826 163 A HN 0.540 nan 8.150 nan 0.000 0.447 164 E N -0.434 119.745 120.200 -0.036 0.000 2.118 164 E HA -0.239 4.113 4.350 0.002 0.000 0.195 164 E C 2.073 178.641 176.600 -0.054 0.000 0.992 164 E CA 1.488 57.865 56.400 -0.038 0.000 0.804 164 E CB -0.134 29.573 29.700 0.012 0.000 0.741 164 E HN 0.614 nan 8.360 nan 0.000 0.458 165 K N -0.522 119.867 120.400 -0.018 0.000 2.097 165 K HA -0.165 4.157 4.320 0.002 0.000 0.206 165 K C 2.054 178.582 176.600 -0.121 0.000 1.049 165 K CA 1.365 57.626 56.287 -0.044 0.000 0.933 165 K CB -0.053 32.438 32.500 -0.015 0.000 0.717 165 K HN 0.387 nan 8.250 nan 0.000 0.442 166 H N -0.298 118.628 119.070 -0.241 0.000 2.415 166 H HA 0.013 4.570 4.556 0.003 0.000 0.297 166 H C 2.186 177.347 175.328 -0.277 0.000 1.048 166 H CA 1.069 56.937 56.048 -0.301 0.000 1.365 166 H CB 0.188 29.600 29.762 -0.583 0.000 1.421 166 H HN 0.156 nan 8.280 nan 0.000 0.533 167 I N 0.965 121.404 120.570 -0.218 0.000 2.264 167 I HA -0.263 3.909 4.170 0.002 0.000 0.248 167 I C 2.053 178.153 176.117 -0.029 0.000 1.111 167 I CA 1.485 62.739 61.300 -0.077 0.000 1.382 167 I CB -0.041 37.928 38.000 -0.052 0.000 1.060 167 I HN 0.187 nan 8.210 nan 0.000 0.418 168 K N -0.017 120.354 120.400 -0.048 0.000 2.214 168 K HA 0.113 4.435 4.320 0.002 0.000 0.201 168 K C 1.878 178.454 176.600 -0.039 0.000 1.049 168 K CA 0.983 57.251 56.287 -0.033 0.000 0.978 168 K CB -0.024 32.458 32.500 -0.030 0.000 0.842 168 K HN 0.307 nan 8.250 nan 0.000 0.474 169 G N 0.743 109.503 108.800 -0.067 0.000 3.159 169 G HA2 0.019 3.981 3.960 0.002 0.000 0.232 169 G HA3 0.019 3.981 3.960 0.002 0.000 0.232 169 G C 0.362 175.214 174.900 -0.081 0.000 1.116 169 G CA -0.301 44.756 45.100 -0.072 0.000 0.767 169 G HN -0.071 nan 8.290 nan 0.000 0.547 170 R N 0.997 121.451 120.500 -0.075 0.000 2.543 170 R HA 0.402 4.743 4.340 0.002 0.000 0.277 170 R C -0.490 175.812 176.300 0.004 0.000 1.074 170 R CA 0.172 56.250 56.100 -0.037 0.000 1.076 170 R CB 0.931 31.260 30.300 0.048 0.000 0.993 170 R HN 0.199 nan 8.270 nan 0.000 0.459 171 K N 2.331 122.738 120.400 0.012 0.000 2.565 171 K HA 0.186 4.508 4.320 0.002 0.000 0.251 171 K C -1.049 175.567 176.600 0.027 0.000 0.956 171 K CA -0.646 55.651 56.287 0.017 0.000 0.809 171 K CB 1.833 34.335 32.500 0.003 0.000 1.267 171 K HN 0.489 nan 8.250 nan 0.000 0.438 172 R N 5.102 125.621 120.500 0.032 0.000 2.441 172 R HA 0.435 4.776 4.340 0.002 0.000 0.284 172 R C -0.004 176.309 176.300 0.023 0.000 1.070 172 R CA -0.247 55.873 56.100 0.033 0.000 1.047 172 R CB 0.444 30.765 30.300 0.034 0.000 1.016 172 R HN 0.665 nan 8.270 nan 0.000 0.477 173 I N 0.000 120.583 120.570 0.022 0.000 2.984 173 I HA 0.000 4.171 4.170 0.002 0.000 0.288 173 I CA 0.000 61.310 61.300 0.016 0.000 1.566 173 I CB 0.000 38.008 38.000 0.014 0.000 1.214 173 I HN 0.000 nan 8.210 nan 0.000 0.494