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 1jol_1_B DATA FIRST_RESID 1 DATA SEQUENCE MISLIAALAV DRVIGMENAM PWNLPADLAW FKRNTLDKPV IMGRHTWESI DATA SEQUENCE GRPLPGRKNI ILSSQPGTDD RVTWVKSVDE AIAACGDVPE IMVIGGGRVY DATA SEQUENCE EQFLPKAQKL YLTHIDAEVE GDTHFPDYEP DDWESVFSEF HDADAQNSHS DATA SEQUENCE YCFEILERR 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 0.000 176.346 176.300 0.077 0.000 1.140 1 M CA 0.000 55.338 55.300 0.063 0.000 0.988 1 M CB 0.000 32.640 32.600 0.066 0.000 1.302 2 I N 1.917 122.553 120.570 0.111 0.000 2.404 2 I HA 0.532 4.701 4.170 -0.000 0.000 0.293 2 I C -0.536 175.670 176.117 0.148 0.000 0.992 2 I CA -0.529 60.844 61.300 0.123 0.000 1.149 2 I CB 2.296 40.410 38.000 0.190 0.000 1.315 2 I HN 0.702 nan 8.210 nan 0.000 0.446 3 S N 6.092 121.869 115.700 0.130 0.000 2.566 3 S HA 0.705 5.175 4.470 -0.000 0.000 0.298 3 S C -0.809 173.891 174.600 0.166 0.000 1.083 3 S CA -0.602 57.715 58.200 0.193 0.000 0.978 3 S CB 2.016 65.401 63.200 0.309 0.000 1.073 3 S HN 0.212 nan 8.310 nan 0.000 0.491 4 L N 2.205 123.552 121.223 0.206 0.000 2.334 4 L HA 0.640 4.980 4.340 -0.000 0.000 0.276 4 L C -0.502 176.495 176.870 0.212 0.000 1.014 4 L CA -0.300 54.678 54.840 0.230 0.000 0.815 4 L CB 1.350 43.571 42.059 0.270 0.000 1.268 4 L HN 0.661 nan 8.230 nan 0.000 0.428 5 I N 2.346 123.054 120.570 0.230 0.000 2.478 5 I HA 0.846 5.016 4.170 -0.000 0.000 0.287 5 I C -1.028 175.239 176.117 0.250 0.000 1.042 5 I CA -0.112 61.294 61.300 0.176 0.000 1.067 5 I CB 1.277 39.263 38.000 -0.022 0.000 1.233 5 I HN 0.729 nan 8.210 nan 0.000 0.431 6 A N 5.392 128.258 122.820 0.076 0.000 2.609 6 A HA 0.916 5.235 4.320 -0.000 0.000 0.291 6 A C -1.636 175.937 177.584 -0.019 0.000 1.096 6 A CA -0.490 51.567 52.037 0.034 0.000 0.684 6 A CB 1.684 20.456 19.000 -0.379 0.000 1.282 6 A HN 0.930 nan 8.150 nan 0.000 0.412 7 A N 0.721 123.574 122.820 0.055 0.000 2.291 7 A HA 0.688 5.007 4.320 -0.000 0.000 0.311 7 A C -1.356 176.231 177.584 0.005 0.000 1.224 7 A CA -0.268 51.775 52.037 0.010 0.000 0.821 7 A CB 0.183 19.254 19.000 0.119 0.000 1.172 7 A HN 0.770 nan 8.150 nan 0.000 0.494 8 L N 2.108 123.262 121.223 -0.115 0.000 2.322 8 L HA 0.719 5.059 4.340 -0.000 0.000 0.281 8 L C 0.767 177.634 176.870 -0.005 0.000 1.014 8 L CA 0.148 54.980 54.840 -0.013 0.000 0.815 8 L CB 1.469 43.510 42.059 -0.030 0.000 1.247 8 L HN 0.832 nan 8.230 nan 0.000 0.421 9 A N 3.002 125.874 122.820 0.087 0.000 2.257 9 A HA 0.695 5.014 4.320 -0.000 0.000 0.290 9 A C -0.048 177.596 177.584 0.101 0.000 1.201 9 A CA -0.556 51.523 52.037 0.070 0.000 0.863 9 A CB 0.319 19.459 19.000 0.233 0.000 1.256 9 A HN 0.392 nan 8.150 nan 0.000 0.506 10 V N 1.145 121.117 119.914 0.097 0.000 3.032 10 V HA 0.095 4.215 4.120 -0.000 0.000 0.307 10 V C 0.328 176.501 176.094 0.130 0.000 1.097 10 V CA 1.449 63.809 62.300 0.101 0.000 1.191 10 V CB 0.142 32.017 31.823 0.086 0.000 0.964 10 V HN 0.987 nan 8.190 nan 0.000 0.494 11 D N 2.092 122.573 120.400 0.135 0.000 3.076 11 D HA -0.210 4.430 4.640 -0.000 0.000 0.218 11 D C 0.919 177.385 176.300 0.276 0.000 1.156 11 D CA 1.097 55.205 54.000 0.180 0.000 0.921 11 D CB -0.912 40.002 40.800 0.188 0.000 1.113 11 D HN 0.862 nan 8.370 nan 0.000 0.418 12 R N -2.652 117.990 120.500 0.236 0.000 3.875 12 R HA -0.213 4.127 4.340 -0.000 0.000 0.321 12 R C -0.044 176.396 176.300 0.234 0.000 1.196 12 R CA 0.850 57.120 56.100 0.283 0.000 0.868 12 R CB -2.080 28.442 30.300 0.371 0.000 1.333 12 R HN 0.226 nan 8.270 nan 0.000 0.522 13 V N 2.297 122.268 119.914 0.095 0.000 2.585 13 V HA -0.010 4.110 4.120 -0.000 0.000 0.296 13 V C 1.910 178.030 176.094 0.044 0.000 1.035 13 V CA 1.173 63.375 62.300 -0.164 0.000 1.084 13 V CB 0.733 32.492 31.823 -0.107 0.000 0.953 13 V HN 0.352 nan 8.190 nan 0.000 0.483 14 I N 1.730 122.322 120.570 0.038 0.000 4.244 14 I HA 0.618 4.788 4.170 -0.000 0.000 0.318 14 I C 0.845 177.026 176.117 0.107 0.000 1.282 14 I CA 0.324 61.731 61.300 0.178 0.000 1.276 14 I CB 0.669 38.856 38.000 0.311 0.000 1.183 14 I HN 0.609 nan 8.210 nan 0.000 0.431 15 G N 1.270 110.077 108.800 0.011 0.000 2.660 15 G HA2 0.737 4.697 3.960 -0.000 0.000 0.294 15 G HA3 0.737 4.697 3.960 -0.000 0.000 0.294 15 G C -1.388 173.467 174.900 -0.075 0.000 1.369 15 G CA -0.635 44.444 45.100 -0.036 0.000 0.912 15 G HN 0.003 nan 8.290 nan 0.000 0.479 16 M N -0.458 119.085 119.600 -0.095 0.000 2.775 16 M HA 0.378 4.858 4.480 -0.000 0.000 0.296 16 M C 1.126 177.385 176.300 -0.069 0.000 1.248 16 M CA -0.729 54.520 55.300 -0.085 0.000 0.800 16 M CB 2.637 35.164 32.600 -0.121 0.000 1.765 16 M HN 0.664 nan 8.290 nan 0.000 0.472 17 E N 0.410 120.577 120.200 -0.054 0.000 2.077 17 E HA -0.104 4.245 4.350 -0.000 0.000 0.193 17 E C 0.058 176.623 176.600 -0.059 0.000 0.989 17 E CA 1.061 57.433 56.400 -0.047 0.000 0.800 17 E CB 0.265 29.944 29.700 -0.035 0.000 0.746 17 E HN 0.405 nan 8.360 nan 0.000 0.452 18 N N -0.947 117.707 118.700 -0.077 0.000 2.989 18 N HA 0.342 5.082 4.740 -0.000 0.000 0.338 18 N C -0.721 174.711 175.510 -0.130 0.000 1.369 18 N CA -0.389 52.609 53.050 -0.086 0.000 0.794 18 N CB 0.525 38.967 38.487 -0.075 0.000 1.359 18 N HN -0.046 nan 8.380 nan 0.000 0.609 19 A N 0.909 123.644 122.820 -0.143 0.000 2.531 19 A HA 0.131 4.451 4.320 -0.000 0.000 0.236 19 A C 0.622 178.018 177.584 -0.313 0.000 1.062 19 A CA 0.064 51.976 52.037 -0.207 0.000 0.760 19 A CB -0.261 18.635 19.000 -0.174 0.000 0.995 19 A HN 0.451 nan 8.150 nan 0.000 0.501 20 M N 3.374 122.658 119.600 -0.528 0.000 2.248 20 M HA 0.133 4.612 4.480 -0.000 0.000 0.345 20 M C -1.753 174.101 176.300 -0.743 0.000 1.243 20 M CA -2.008 52.756 55.300 -0.894 0.000 1.090 20 M CB -0.275 31.209 32.600 -1.861 0.000 1.683 20 M HN 0.423 nan 8.290 nan 0.000 0.450 21 P HA 0.167 nan 4.420 nan 0.000 0.225 21 P C -1.502 175.849 177.300 0.086 0.000 1.768 21 P CA 0.095 63.108 63.100 -0.145 0.000 0.943 21 P CB -0.840 30.845 31.700 -0.027 0.000 1.936 22 W N -0.628 120.663 121.300 -0.014 0.000 3.074 22 W HA 0.582 5.242 4.660 -0.000 0.000 0.332 22 W C -1.677 174.852 176.519 0.017 0.000 1.253 22 W CA -1.297 56.059 57.345 0.018 0.000 1.180 22 W CB 0.123 29.448 29.460 -0.226 0.000 1.445 22 W HN -0.192 nan 8.180 nan 0.000 0.573 23 N N 1.772 120.712 118.700 0.401 0.000 2.617 23 N HA 0.410 5.150 4.740 -0.000 0.000 0.263 23 N C -1.834 173.767 175.510 0.152 0.000 1.074 23 N CA -0.458 52.726 53.050 0.224 0.000 0.841 23 N CB 0.606 39.175 38.487 0.136 0.000 1.221 23 N HN 0.650 nan 8.380 nan 0.000 0.529 24 L N 4.705 125.996 121.223 0.113 0.000 2.581 24 L HA 0.453 4.793 4.340 -0.000 0.000 0.241 24 L C -1.444 175.381 176.870 -0.075 0.000 1.265 24 L CA -1.491 53.300 54.840 -0.081 0.000 0.954 24 L CB 1.521 43.415 42.059 -0.274 0.000 1.269 24 L HN 0.277 nan 8.230 nan 0.000 0.475 25 P HA -0.181 nan 4.420 nan 0.000 0.218 25 P C 1.459 178.744 177.300 -0.025 0.000 1.148 25 P CA 1.119 64.210 63.100 -0.016 0.000 0.822 25 P CB 0.433 32.132 31.700 -0.002 0.000 0.784 26 A N -0.054 122.710 122.820 -0.093 0.000 2.066 26 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 26 A C 2.112 179.740 177.584 0.073 0.000 1.157 26 A CA 1.812 53.833 52.037 -0.027 0.000 0.670 26 A CB -1.361 17.590 19.000 -0.081 0.000 0.804 26 A HN 0.171 nan 8.150 nan 0.000 0.453 27 D N -0.196 120.170 120.400 -0.058 0.000 2.149 27 D HA -0.066 4.573 4.640 -0.000 0.000 0.201 27 D C 1.778 178.208 176.300 0.217 0.000 0.972 27 D CA 0.889 54.970 54.000 0.134 0.000 0.835 27 D CB -0.169 40.591 40.800 -0.067 0.000 0.966 27 D HN 0.395 nan 8.370 nan 0.000 0.476 28 L N 0.049 121.336 121.223 0.108 0.000 2.093 28 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 28 L C 2.572 179.533 176.870 0.153 0.000 1.085 28 L CA 1.043 55.949 54.840 0.110 0.000 0.755 28 L CB -0.520 41.555 42.059 0.027 0.000 0.904 28 L HN 0.097 nan 8.230 nan 0.000 0.435 29 A N -0.192 122.701 122.820 0.121 0.000 1.930 29 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 29 A C 2.162 179.813 177.584 0.112 0.000 1.175 29 A CA 1.268 53.366 52.037 0.101 0.000 0.627 29 A CB -0.935 18.118 19.000 0.087 0.000 0.815 29 A HN 0.713 nan 8.150 nan 0.000 0.443 30 W N -0.180 121.065 121.300 -0.091 0.000 2.363 30 W HA -0.230 4.430 4.660 -0.000 0.000 0.296 30 W C 1.776 178.189 176.519 -0.175 0.000 1.212 30 W CA 1.663 58.849 57.345 -0.265 0.000 1.260 30 W CB -0.546 28.525 29.460 -0.648 0.000 1.131 30 W HN 0.392 nan 8.180 nan 0.000 0.530 31 F N 2.272 122.147 119.950 -0.125 0.000 2.102 31 F HA -0.195 4.332 4.527 -0.000 0.000 0.298 31 F C 2.693 178.337 175.800 -0.260 0.000 1.105 31 F CA 2.950 60.822 58.000 -0.213 0.000 1.239 31 F CB -0.742 38.238 39.000 -0.033 0.000 0.991 31 F HN -0.239 nan 8.300 nan 0.000 0.474 32 K N 0.482 120.928 120.400 0.077 0.000 2.057 32 K HA -0.249 4.071 4.320 -0.000 0.000 0.207 32 K C 2.508 178.972 176.600 -0.227 0.000 1.049 32 K CA 1.539 57.803 56.287 -0.040 0.000 0.931 32 K CB -0.359 32.166 32.500 0.041 0.000 0.714 32 K HN 0.291 nan 8.250 nan 0.000 0.440 33 R N 0.475 120.829 120.500 -0.244 0.000 2.105 33 R HA -0.119 4.221 4.340 -0.000 0.000 0.239 33 R C 1.213 177.246 176.300 -0.445 0.000 1.135 33 R CA 1.785 57.707 56.100 -0.295 0.000 0.967 33 R CB -0.163 29.978 30.300 -0.265 0.000 0.861 33 R HN 0.232 nan 8.270 nan 0.000 0.442 34 N N -0.342 117.944 118.700 -0.690 0.000 2.398 34 N HA -0.039 4.701 4.740 -0.000 0.000 0.188 34 N C 0.780 175.827 175.510 -0.771 0.000 1.122 34 N CA 1.314 53.858 53.050 -0.843 0.000 0.866 34 N CB 0.888 38.581 38.487 -1.323 0.000 0.970 34 N HN 0.487 nan 8.380 nan 0.000 0.462 35 T N -2.933 111.213 114.554 -0.679 0.000 2.959 35 T HA 0.177 4.527 4.350 -0.000 0.000 0.254 35 T C 0.659 175.147 174.700 -0.354 0.000 1.003 35 T CA -0.364 61.384 62.100 -0.587 0.000 0.950 35 T CB 0.152 68.527 68.868 -0.821 0.000 1.090 35 T HN -0.158 nan 8.240 nan 0.000 0.503 36 L N 3.612 124.659 121.223 -0.294 0.000 2.559 36 L HA 0.148 4.487 4.340 -0.000 0.000 0.282 36 L C 0.187 176.961 176.870 -0.159 0.000 1.232 36 L CA 1.127 55.856 54.840 -0.185 0.000 0.885 36 L CB -0.610 41.357 42.059 -0.153 0.000 1.131 36 L HN 0.387 nan 8.230 nan 0.000 0.498 37 D N 1.674 122.004 120.400 -0.118 0.000 3.041 37 D HA -0.211 4.429 4.640 -0.000 0.000 0.220 37 D C -0.143 176.092 176.300 -0.109 0.000 1.157 37 D CA 0.959 54.900 54.000 -0.099 0.000 0.876 37 D CB -0.854 39.892 40.800 -0.089 0.000 1.107 37 D HN 0.622 nan 8.370 nan 0.000 0.422 38 K N -0.057 120.262 120.400 -0.134 0.000 2.340 38 K HA 0.591 4.910 4.320 -0.000 0.000 0.244 38 K C -2.744 173.783 176.600 -0.123 0.000 0.973 38 K CA -1.748 54.458 56.287 -0.134 0.000 0.828 38 K CB 2.428 34.822 32.500 -0.176 0.000 1.226 38 K HN -0.217 nan 8.250 nan 0.000 0.437 39 P HA 0.124 nan 4.420 nan 0.000 0.282 39 P C -1.013 176.213 177.300 -0.123 0.000 1.249 39 P CA -0.645 62.393 63.100 -0.102 0.000 0.806 39 P CB 0.944 32.593 31.700 -0.085 0.000 0.984 40 V N 0.658 120.502 119.914 -0.118 0.000 2.604 40 V HA 0.617 4.737 4.120 -0.000 0.000 0.305 40 V C -0.459 175.556 176.094 -0.131 0.000 1.043 40 V CA -0.835 61.393 62.300 -0.120 0.000 0.888 40 V CB 1.740 33.519 31.823 -0.073 0.000 0.995 40 V HN 0.294 nan 8.190 nan 0.000 0.429 41 I N 6.240 126.709 120.570 -0.168 0.000 2.404 41 I HA 0.683 4.853 4.170 -0.000 0.000 0.293 41 I C 0.065 176.075 176.117 -0.178 0.000 0.992 41 I CA -0.462 60.718 61.300 -0.200 0.000 1.149 41 I CB 1.750 39.560 38.000 -0.317 0.000 1.315 41 I HN 0.910 nan 8.210 nan 0.000 0.446 42 M N 4.274 123.791 119.600 -0.138 0.000 2.664 42 M HA 0.796 5.276 4.480 -0.000 0.000 0.279 42 M C -0.702 175.556 176.300 -0.069 0.000 1.275 42 M CA -0.668 54.575 55.300 -0.095 0.000 0.829 42 M CB 2.069 34.651 32.600 -0.029 0.000 1.727 42 M HN 0.461 nan 8.290 nan 0.000 0.459 43 G N 0.252 109.037 108.800 -0.024 0.000 2.511 43 G HA2 0.439 4.399 3.960 -0.000 0.000 0.316 43 G HA3 0.439 4.399 3.960 -0.000 0.000 0.316 43 G C 0.039 174.970 174.900 0.052 0.000 1.210 43 G CA -0.720 44.396 45.100 0.027 0.000 0.969 43 G HN 0.979 nan 8.290 nan 0.000 0.492 44 R N -1.256 119.268 120.500 0.040 0.000 2.092 44 R HA -0.094 4.246 4.340 -0.000 0.000 0.231 44 R C 2.010 178.251 176.300 -0.098 0.000 1.119 44 R CA 1.276 57.377 56.100 0.003 0.000 0.970 44 R CB -0.275 29.976 30.300 -0.081 0.000 0.864 44 R HN 0.715 nan 8.270 nan 0.000 0.440 45 H N -0.840 118.309 119.070 0.133 0.000 2.389 45 H HA -0.036 4.520 4.556 -0.000 0.000 0.299 45 H C 1.879 177.239 175.328 0.053 0.000 1.081 45 H CA 1.776 57.873 56.048 0.081 0.000 1.345 45 H CB -0.067 29.724 29.762 0.049 0.000 1.393 45 H HN 0.233 nan 8.280 nan 0.000 0.520 46 T N 1.390 116.023 114.554 0.132 0.000 2.777 46 T HA -0.157 4.193 4.350 -0.000 0.000 0.266 46 T C 1.794 176.543 174.700 0.081 0.000 1.040 46 T CA 0.960 63.102 62.100 0.070 0.000 1.141 46 T CB -0.311 68.582 68.868 0.041 0.000 0.868 46 T HN 0.577 nan 8.240 nan 0.000 0.444 47 W N 2.235 123.492 121.300 -0.072 0.000 2.354 47 W HA -0.160 4.500 4.660 -0.000 0.000 0.315 47 W C 1.711 178.201 176.519 -0.048 0.000 1.206 47 W CA 1.262 58.556 57.345 -0.085 0.000 1.290 47 W CB -0.222 29.163 29.460 -0.124 0.000 1.152 47 W HN 0.363 nan 8.180 nan 0.000 0.489 48 E N 0.451 120.517 120.200 -0.224 0.000 2.160 48 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 48 E C 2.301 178.744 176.600 -0.261 0.000 0.991 48 E CA 1.896 58.104 56.400 -0.319 0.000 0.810 48 E CB -0.276 29.373 29.700 -0.085 0.000 0.742 48 E HN 0.172 nan 8.360 nan 0.000 0.466 49 S N 0.671 116.275 115.700 -0.159 0.000 2.371 49 S HA -0.071 4.399 4.470 -0.000 0.000 0.224 49 S C 2.029 176.515 174.600 -0.189 0.000 1.029 49 S CA 0.553 58.670 58.200 -0.138 0.000 0.978 49 S CB -0.085 63.065 63.200 -0.082 0.000 0.833 49 S HN 0.157 nan 8.310 nan 0.000 0.466 50 I N 1.177 121.618 120.570 -0.215 0.000 2.208 50 I HA -0.140 4.029 4.170 -0.000 0.000 0.245 50 I C 2.064 178.014 176.117 -0.277 0.000 1.097 50 I CA 1.308 62.478 61.300 -0.216 0.000 1.363 50 I CB -0.492 37.420 38.000 -0.147 0.000 1.051 50 I HN 0.518 nan 8.210 nan 0.000 0.413 51 G N 1.172 109.704 108.800 -0.448 0.000 2.176 51 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.253 51 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.253 51 G C 0.363 175.016 174.900 -0.411 0.000 0.979 51 G CA 0.297 45.147 45.100 -0.417 0.000 0.641 51 G HN 0.655 nan 8.290 nan 0.000 0.530 52 R N -2.232 117.988 120.500 -0.466 0.000 3.033 52 R HA 0.500 4.840 4.340 -0.000 0.000 0.284 52 R C -3.486 172.819 176.300 0.008 0.000 0.997 52 R CA -1.336 54.639 56.100 -0.208 0.000 0.851 52 R CB -0.201 30.049 30.300 -0.084 0.000 1.297 52 R HN 0.039 nan 8.270 nan 0.000 0.518 53 P HA 0.152 nan 4.420 nan 0.000 0.271 53 P C -0.479 176.902 177.300 0.136 0.000 1.216 53 P CA -0.278 63.003 63.100 0.301 0.000 0.776 53 P CB 0.504 32.324 31.700 0.200 0.000 0.881 54 L N 5.414 126.711 121.223 0.123 0.000 2.361 54 L HA 0.230 4.570 4.340 -0.000 0.000 0.278 54 L C -1.679 175.221 176.870 0.050 0.000 1.113 54 L CA -1.769 53.121 54.840 0.084 0.000 0.849 54 L CB 0.095 42.227 42.059 0.121 0.000 1.155 54 L HN 0.237 nan 8.230 nan 0.000 0.452 55 P HA 0.058 nan 4.420 nan 0.000 0.271 55 P C 0.668 177.968 177.300 -0.000 0.000 1.218 55 P CA 0.180 63.289 63.100 0.015 0.000 0.780 55 P CB 0.910 32.616 31.700 0.010 0.000 0.901 56 G N 1.539 110.333 108.800 -0.011 0.000 2.179 56 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.257 56 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.257 56 G C 0.079 174.954 174.900 -0.042 0.000 1.010 56 G CA 0.052 45.136 45.100 -0.027 0.000 0.736 56 G HN 0.677 nan 8.290 nan 0.000 0.513 57 R N -0.931 119.546 120.500 -0.038 0.000 2.698 57 R HA 0.539 4.879 4.340 -0.000 0.000 0.275 57 R C -0.184 176.084 176.300 -0.054 0.000 1.001 57 R CA -0.951 55.116 56.100 -0.055 0.000 0.896 57 R CB 1.515 31.781 30.300 -0.058 0.000 1.218 57 R HN 0.165 nan 8.270 nan 0.000 0.462 58 K N 2.086 122.444 120.400 -0.069 0.000 2.285 58 K HA 0.194 4.514 4.320 -0.000 0.000 0.286 58 K C -0.801 175.739 176.600 -0.100 0.000 1.072 58 K CA -0.224 56.016 56.287 -0.078 0.000 0.913 58 K CB 0.561 33.016 32.500 -0.075 0.000 1.067 58 K HN 0.502 nan 8.250 nan 0.000 0.479 59 N N 5.741 124.368 118.700 -0.122 0.000 2.414 59 N HA 0.207 4.947 4.740 -0.000 0.000 0.256 59 N C -0.770 174.575 175.510 -0.275 0.000 1.029 59 N CA -0.207 52.739 53.050 -0.172 0.000 0.948 59 N CB 0.975 39.363 38.487 -0.166 0.000 1.102 59 N HN 0.451 nan 8.380 nan 0.000 0.496 60 I N 3.755 124.168 120.570 -0.262 0.000 2.436 60 I HA 0.364 4.534 4.170 -0.000 0.000 0.289 60 I C -0.202 175.695 176.117 -0.366 0.000 1.010 60 I CA -0.709 60.409 61.300 -0.304 0.000 1.098 60 I CB 1.734 39.627 38.000 -0.180 0.000 1.266 60 I HN 0.246 nan 8.210 nan 0.000 0.434 61 I N 6.804 127.040 120.570 -0.555 0.000 2.354 61 I HA 0.288 4.458 4.170 -0.000 0.000 0.292 61 I C -0.410 175.573 176.117 -0.223 0.000 0.989 61 I CA -0.764 60.225 61.300 -0.520 0.000 1.188 61 I CB 1.530 38.863 38.000 -1.111 0.000 1.342 61 I HN 0.368 nan 8.210 nan 0.000 0.457 62 L N 6.528 127.702 121.223 -0.082 0.000 2.260 62 L HA 0.593 4.933 4.340 -0.000 0.000 0.289 62 L C -0.104 176.814 176.870 0.081 0.000 1.057 62 L CA 0.788 55.650 54.840 0.036 0.000 0.811 62 L CB 0.998 43.113 42.059 0.093 0.000 1.184 62 L HN 0.717 nan 8.230 nan 0.000 0.429 63 S N 2.356 118.130 115.700 0.124 0.000 2.567 63 S HA 0.403 4.873 4.470 -0.000 0.000 0.270 63 S C 0.301 174.968 174.600 0.110 0.000 1.152 63 S CA -0.243 58.041 58.200 0.139 0.000 0.835 63 S CB 1.754 65.092 63.200 0.230 0.000 1.115 63 S HN 0.589 nan 8.310 nan 0.000 0.459 64 S N 0.991 116.741 115.700 0.083 0.000 2.501 64 S HA 0.198 4.668 4.470 -0.000 0.000 0.220 64 S C 0.225 174.843 174.600 0.030 0.000 0.997 64 S CA 0.486 58.719 58.200 0.054 0.000 0.919 64 S CB -0.027 63.201 63.200 0.047 0.000 0.778 64 S HN 0.625 nan 8.310 nan 0.000 0.523 65 Q N 1.228 121.043 119.800 0.024 0.000 2.204 65 Q HA 0.431 4.771 4.340 -0.000 0.000 0.254 65 Q C -2.615 173.319 176.000 -0.109 0.000 0.981 65 Q CA -2.152 53.631 55.803 -0.033 0.000 0.897 65 Q CB 0.138 28.856 28.738 -0.034 0.000 1.273 65 Q HN 0.018 nan 8.270 nan 0.000 0.464 66 P HA 0.082 nan 4.420 nan 0.000 0.269 66 P C -0.394 176.518 177.300 -0.646 0.000 1.209 66 P CA -0.055 62.865 63.100 -0.299 0.000 0.776 66 P CB 0.433 31.999 31.700 -0.223 0.000 0.876 67 G N 0.121 108.259 108.800 -1.103 0.000 2.504 67 G HA2 0.451 4.411 3.960 -0.000 0.000 0.288 67 G HA3 0.451 4.411 3.960 -0.000 0.000 0.288 67 G C 0.417 174.584 174.900 -1.222 0.000 1.182 67 G CA -0.375 43.278 45.100 -2.411 0.000 0.894 67 G HN 0.519 nan 8.290 nan 0.000 0.521 68 T N -2.588 111.434 114.554 -0.887 0.000 3.091 68 T HA 0.247 4.597 4.350 -0.000 0.000 0.277 68 T C -0.109 174.657 174.700 0.111 0.000 0.996 68 T CA -0.201 61.765 62.100 -0.224 0.000 0.897 68 T CB 0.465 69.278 68.868 -0.092 0.000 1.109 68 T HN 0.395 nan 8.240 nan 0.000 0.534 69 D N 0.723 121.340 120.400 0.361 0.000 2.629 69 D HA 0.250 4.890 4.640 -0.000 0.000 0.250 69 D C -0.463 176.047 176.300 0.350 0.000 1.126 69 D CA -0.318 53.925 54.000 0.406 0.000 0.852 69 D CB 2.166 43.278 40.800 0.520 0.000 1.335 69 D HN -0.140 nan 8.370 nan 0.000 0.518 70 D N 2.278 122.795 120.400 0.194 0.000 2.355 70 D HA 0.014 4.654 4.640 -0.000 0.000 0.218 70 D C 1.387 177.744 176.300 0.094 0.000 1.004 70 D CA 0.383 54.465 54.000 0.136 0.000 0.880 70 D CB 0.469 41.318 40.800 0.080 0.000 0.911 70 D HN 0.381 nan 8.370 nan 0.000 0.528 71 R N 0.131 120.684 120.500 0.087 0.000 2.297 71 R HA 0.079 4.419 4.340 -0.000 0.000 0.197 71 R C 0.939 177.207 176.300 -0.054 0.000 0.943 71 R CA 0.125 56.248 56.100 0.037 0.000 1.038 71 R CB 0.583 30.931 30.300 0.080 0.000 0.957 71 R HN 0.077 nan 8.270 nan 0.000 0.484 72 V N -3.602 116.222 119.914 -0.150 0.000 3.164 72 V HA 0.541 4.660 4.120 -0.000 0.000 0.313 72 V C -0.219 175.657 176.094 -0.364 0.000 1.188 72 V CA -0.967 61.117 62.300 -0.360 0.000 1.058 72 V CB 2.079 33.451 31.823 -0.752 0.000 1.110 72 V HN -0.202 nan 8.190 nan 0.000 0.453 73 T N 1.381 115.683 114.554 -0.421 0.000 2.767 73 T HA 0.521 4.871 4.350 -0.000 0.000 0.284 73 T C -1.182 173.245 174.700 -0.456 0.000 0.973 73 T CA 0.302 62.232 62.100 -0.282 0.000 0.996 73 T CB 0.632 69.401 68.868 -0.165 0.000 0.927 73 T HN 0.673 nan 8.240 nan 0.000 0.456 74 W N 3.342 124.557 121.300 -0.142 0.000 2.429 74 W HA 0.596 5.256 4.660 -0.000 0.000 0.314 74 W C -0.104 176.366 176.519 -0.082 0.000 1.062 74 W CA -0.713 56.551 57.345 -0.136 0.000 1.211 74 W CB 1.023 30.405 29.460 -0.130 0.000 1.305 74 W HN 0.548 nan 8.180 nan 0.000 0.476 75 V N 0.597 120.582 119.914 0.118 0.000 3.102 75 V HA 0.618 4.738 4.120 -0.000 0.000 0.312 75 V C 0.069 176.220 176.094 0.094 0.000 1.135 75 V CA -1.304 61.045 62.300 0.082 0.000 1.022 75 V CB 2.482 34.329 31.823 0.040 0.000 1.056 75 V HN 0.559 nan 8.190 nan 0.000 0.436 76 K N 1.071 121.513 120.400 0.070 0.000 2.402 76 K HA 0.362 4.682 4.320 -0.000 0.000 0.204 76 K C 0.386 177.014 176.600 0.048 0.000 1.056 76 K CA 0.750 57.074 56.287 0.062 0.000 1.069 76 K CB 0.852 33.380 32.500 0.046 0.000 0.888 76 K HN 1.004 nan 8.250 nan 0.000 0.546 77 S N -1.484 114.244 115.700 0.046 0.000 2.570 77 S HA 0.312 4.782 4.470 -0.000 0.000 0.270 77 S C 0.976 175.597 174.600 0.035 0.000 1.149 77 S CA -0.754 57.462 58.200 0.028 0.000 0.837 77 S CB 1.761 64.968 63.200 0.011 0.000 1.124 77 S HN -0.229 nan 8.310 nan 0.000 0.465 78 V N 1.550 121.455 119.914 -0.015 0.000 2.332 78 V HA -0.148 3.972 4.120 -0.000 0.000 0.248 78 V C 2.071 178.159 176.094 -0.010 0.000 1.055 78 V CA 2.453 64.713 62.300 -0.067 0.000 1.038 78 V CB -0.846 30.777 31.823 -0.334 0.000 0.651 78 V HN 0.915 nan 8.190 nan 0.000 0.450 79 D N -0.326 120.059 120.400 -0.024 0.000 2.144 79 D HA -0.129 4.511 4.640 -0.000 0.000 0.200 79 D C 2.261 178.577 176.300 0.027 0.000 0.978 79 D CA 1.110 55.110 54.000 -0.000 0.000 0.833 79 D CB -0.153 40.641 40.800 -0.009 0.000 0.961 79 D HN 0.593 nan 8.370 nan 0.000 0.470 80 E N 0.767 120.984 120.200 0.029 0.000 2.106 80 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 80 E C 2.121 178.749 176.600 0.047 0.000 0.984 80 E CA 0.903 57.323 56.400 0.033 0.000 0.806 80 E CB -0.059 29.660 29.700 0.033 0.000 0.750 80 E HN 0.180 nan 8.360 nan 0.000 0.458 81 A N 1.753 124.620 122.820 0.078 0.000 1.877 81 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 81 A C 2.246 179.888 177.584 0.096 0.000 1.186 81 A CA 1.167 53.261 52.037 0.096 0.000 0.620 81 A CB -0.662 18.456 19.000 0.197 0.000 0.822 81 A HN 0.127 nan 8.150 nan 0.000 0.443 82 I N -0.251 120.398 120.570 0.132 0.000 2.179 82 I HA -0.286 3.883 4.170 -0.000 0.000 0.242 82 I C 2.968 179.117 176.117 0.054 0.000 1.088 82 I CA 1.109 62.475 61.300 0.110 0.000 1.357 82 I CB -0.387 37.687 38.000 0.123 0.000 1.051 82 I HN 0.357 nan 8.210 nan 0.000 0.409 83 A N 0.784 123.629 122.820 0.041 0.000 1.933 83 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 83 A C 2.504 180.096 177.584 0.013 0.000 1.175 83 A CA 1.744 53.795 52.037 0.023 0.000 0.628 83 A CB -0.785 18.226 19.000 0.018 0.000 0.814 83 A HN 0.447 nan 8.150 nan 0.000 0.444 84 A N -1.299 121.528 122.820 0.012 0.000 2.070 84 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 84 A C 2.070 179.645 177.584 -0.015 0.000 1.159 84 A CA 1.563 53.597 52.037 -0.005 0.000 0.656 84 A CB -1.080 17.911 19.000 -0.015 0.000 0.800 84 A HN 0.614 nan 8.150 nan 0.000 0.453 85 C N -1.860 117.436 119.300 -0.007 0.000 2.481 85 C HA 0.420 4.879 4.460 -0.000 0.000 0.275 85 C C 2.018 177.000 174.990 -0.013 0.000 1.419 85 C CA 0.132 59.140 59.018 -0.017 0.000 1.773 85 C CB -1.533 26.202 27.740 -0.009 0.000 1.862 85 C HN 1.034 nan 8.230 nan 0.000 0.530 86 G N 0.767 109.564 108.800 -0.004 0.000 2.547 86 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.271 86 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.271 86 G C -0.679 174.220 174.900 -0.002 0.000 1.209 86 G CA 0.362 45.460 45.100 -0.004 0.000 0.959 86 G HN 0.432 nan 8.290 nan 0.000 0.563 87 D N 1.081 121.477 120.400 -0.006 0.000 2.524 87 D HA 0.488 5.128 4.640 -0.000 0.000 0.222 87 D C 0.411 176.705 176.300 -0.010 0.000 1.142 87 D CA 0.732 54.728 54.000 -0.005 0.000 0.973 87 D CB 0.678 41.475 40.800 -0.005 0.000 1.025 87 D HN 0.948 nan 8.370 nan 0.000 0.519 88 V N 0.610 120.518 119.914 -0.009 0.000 3.130 88 V HA 0.600 4.720 4.120 -0.000 0.000 0.310 88 V C -1.875 174.213 176.094 -0.011 0.000 1.158 88 V CA -1.456 60.834 62.300 -0.017 0.000 1.029 88 V CB 1.515 33.321 31.823 -0.027 0.000 1.057 88 V HN 0.031 nan 8.190 nan 0.000 0.436 89 P HA 0.140 nan 4.420 nan 0.000 0.220 89 P C 0.081 177.380 177.300 -0.002 0.000 1.152 89 P CA 0.982 64.077 63.100 -0.008 0.000 0.812 89 P CB 0.411 32.104 31.700 -0.013 0.000 0.792 90 E N -0.384 119.807 120.200 -0.014 0.000 2.321 90 E HA 0.415 4.764 4.350 -0.000 0.000 0.281 90 E C -1.358 175.224 176.600 -0.030 0.000 0.910 90 E CA -0.651 55.746 56.400 -0.006 0.000 0.770 90 E CB 1.520 31.217 29.700 -0.004 0.000 1.225 90 E HN -0.136 nan 8.360 nan 0.000 0.417 91 I N 4.078 124.639 120.570 -0.016 0.000 2.359 91 I HA 0.324 4.494 4.170 -0.000 0.000 0.294 91 I C -0.125 175.947 176.117 -0.074 0.000 0.987 91 I CA -0.771 60.500 61.300 -0.048 0.000 1.225 91 I CB 1.352 39.338 38.000 -0.023 0.000 1.366 91 I HN 0.407 nan 8.210 nan 0.000 0.466 92 M N 6.304 125.826 119.600 -0.130 0.000 2.205 92 M HA 0.426 4.906 4.480 -0.000 0.000 0.344 92 M C -0.709 175.496 176.300 -0.159 0.000 1.085 92 M CA -0.743 54.467 55.300 -0.150 0.000 1.001 92 M CB 1.490 33.938 32.600 -0.253 0.000 1.626 92 M HN 0.155 nan 8.290 nan 0.000 0.442 93 V N 5.412 125.253 119.914 -0.120 0.000 2.398 93 V HA 0.384 4.504 4.120 -0.000 0.000 0.286 93 V C 0.938 177.063 176.094 0.052 0.000 1.026 93 V CA -0.453 61.738 62.300 -0.182 0.000 0.868 93 V CB 1.586 33.231 31.823 -0.298 0.000 0.982 93 V HN 0.890 nan 8.190 nan 0.000 0.443 94 I N 2.159 122.740 120.570 0.018 0.000 3.914 94 I HA 0.724 4.894 4.170 -0.000 0.000 0.333 94 I C 0.763 176.850 176.117 -0.049 0.000 1.449 94 I CA 0.273 61.672 61.300 0.165 0.000 1.135 94 I CB -0.158 38.002 38.000 0.267 0.000 1.073 94 I HN 0.778 nan 8.210 nan 0.000 0.401 95 G N 0.760 109.217 108.800 -0.572 0.000 2.660 95 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.247 95 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.247 95 G C 0.009 174.666 174.900 -0.405 0.000 1.328 95 G CA -0.528 43.912 45.100 -1.100 0.000 0.884 95 G HN 0.677 nan 8.290 nan 0.000 0.531 96 G N -1.218 107.422 108.800 -0.266 0.000 2.666 96 G HA2 0.607 4.567 3.960 -0.000 0.000 0.207 96 G HA3 0.607 4.567 3.960 -0.000 0.000 0.207 96 G C 1.777 176.522 174.900 -0.259 0.000 1.481 96 G CA 1.225 46.151 45.100 -0.290 0.000 1.071 96 G HN 2.060 nan 8.290 nan 0.000 0.572 97 G N 0.173 109.012 108.800 0.065 0.000 2.783 97 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.225 97 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.225 97 G C 1.868 176.837 174.900 0.115 0.000 1.191 97 G CA 1.372 46.574 45.100 0.171 0.000 0.774 97 G HN 0.418 nan 8.290 nan 0.000 0.632 98 R N -0.150 120.394 120.500 0.073 0.000 2.096 98 R HA 0.013 4.353 4.340 -0.000 0.000 0.235 98 R C 2.765 179.119 176.300 0.089 0.000 1.127 98 R CA 1.058 57.203 56.100 0.076 0.000 0.968 98 R CB -1.038 29.306 30.300 0.072 0.000 0.861 98 R HN 0.411 nan 8.270 nan 0.000 0.440 99 V N 0.221 120.165 119.914 0.050 0.000 2.379 99 V HA -0.212 3.908 4.120 -0.000 0.000 0.245 99 V C 1.962 178.170 176.094 0.190 0.000 1.044 99 V CA 1.373 63.741 62.300 0.114 0.000 1.036 99 V CB -0.595 31.208 31.823 -0.033 0.000 0.664 99 V HN 0.130 nan 8.190 nan 0.000 0.453 100 Y N 0.629 121.000 120.300 0.119 0.000 2.181 100 Y HA -0.185 4.365 4.550 -0.000 0.000 0.288 100 Y C 2.613 178.524 175.900 0.017 0.000 1.146 100 Y CA 1.323 59.450 58.100 0.046 0.000 1.164 100 Y CB -0.593 37.787 38.460 -0.132 0.000 0.982 100 Y HN 0.329 nan 8.280 nan 0.000 0.515 101 E N 0.258 120.557 120.200 0.164 0.000 2.058 101 E HA -0.287 4.063 4.350 -0.000 0.000 0.194 101 E C 1.834 178.491 176.600 0.096 0.000 0.997 101 E CA 1.763 58.215 56.400 0.088 0.000 0.801 101 E CB -0.063 29.677 29.700 0.066 0.000 0.746 101 E HN 0.596 nan 8.360 nan 0.000 0.450 102 Q N -1.225 118.642 119.800 0.111 0.000 2.297 102 Q HA -0.085 4.255 4.340 -0.000 0.000 0.204 102 Q C 1.565 177.540 176.000 -0.041 0.000 0.962 102 Q CA 0.881 56.692 55.803 0.013 0.000 0.879 102 Q CB 0.096 28.804 28.738 -0.050 0.000 0.947 102 Q HN 0.291 nan 8.270 nan 0.000 0.462 103 F N -0.772 119.221 119.950 0.072 0.000 2.746 103 F HA 0.024 4.551 4.527 -0.000 0.000 0.297 103 F C 1.609 177.475 175.800 0.110 0.000 1.113 103 F CA -0.154 57.900 58.000 0.089 0.000 1.367 103 F CB 0.120 39.183 39.000 0.106 0.000 1.111 103 F HN 0.044 nan 8.300 nan 0.000 0.590 104 L N 2.052 123.435 121.223 0.267 0.000 2.013 104 L HA -0.125 4.215 4.340 -0.000 0.000 0.212 104 L C -0.676 176.336 176.870 0.237 0.000 1.073 104 L CA 2.342 57.314 54.840 0.220 0.000 0.753 104 L CB -1.794 40.335 42.059 0.116 0.000 0.890 104 L HN -0.082 nan 8.230 nan 0.000 0.432 105 P HA -0.173 nan 4.420 nan 0.000 0.219 105 P C 0.943 178.323 177.300 0.133 0.000 1.146 105 P CA 1.632 64.815 63.100 0.138 0.000 0.808 105 P CB -0.098 31.649 31.700 0.078 0.000 0.779 106 K N -1.255 119.231 120.400 0.144 0.000 2.374 106 K HA 0.311 4.631 4.320 -0.000 0.000 0.196 106 K C 0.787 177.501 176.600 0.190 0.000 1.023 106 K CA -0.189 56.181 56.287 0.139 0.000 1.103 106 K CB 0.324 32.901 32.500 0.127 0.000 0.848 106 K HN 0.049 nan 8.250 nan 0.000 0.528 107 A N 1.056 124.029 122.820 0.254 0.000 2.327 107 A HA 0.173 4.492 4.320 -0.000 0.000 0.283 107 A C 0.593 178.370 177.584 0.321 0.000 1.127 107 A CA -0.354 51.859 52.037 0.294 0.000 0.810 107 A CB 0.743 19.943 19.000 0.333 0.000 1.066 107 A HN 0.010 nan 8.150 nan 0.000 0.492 108 Q N 0.045 120.004 119.800 0.265 0.000 2.350 108 Q HA 0.204 4.544 4.340 -0.000 0.000 0.225 108 Q C 0.041 176.235 176.000 0.323 0.000 0.878 108 Q CA 0.831 56.758 55.803 0.206 0.000 0.935 108 Q CB 0.577 29.379 28.738 0.107 0.000 1.099 108 Q HN 0.761 nan 8.270 nan 0.000 0.527 109 K N 0.043 120.641 120.400 0.330 0.000 2.502 109 K HA 0.564 4.883 4.320 -0.000 0.000 0.257 109 K C -1.564 175.088 176.600 0.087 0.000 0.938 109 K CA -0.413 56.003 56.287 0.215 0.000 0.819 109 K CB 1.464 33.986 32.500 0.038 0.000 1.333 109 K HN -0.087 nan 8.250 nan 0.000 0.434 110 L N 3.478 124.639 121.223 -0.103 0.000 2.386 110 L HA 0.502 4.841 4.340 -0.000 0.000 0.271 110 L C -1.389 175.372 176.870 -0.182 0.000 0.993 110 L CA -1.042 53.684 54.840 -0.189 0.000 0.819 110 L CB 1.550 43.308 42.059 -0.502 0.000 1.294 110 L HN 0.606 nan 8.230 nan 0.000 0.414 111 Y N 3.609 123.878 120.300 -0.052 0.000 2.345 111 Y HA 0.600 5.150 4.550 -0.000 0.000 0.331 111 Y C -0.257 175.685 175.900 0.071 0.000 0.959 111 Y CA -0.444 57.720 58.100 0.106 0.000 1.204 111 Y CB 1.505 39.981 38.460 0.027 0.000 1.135 111 Y HN 0.315 nan 8.280 nan 0.000 0.477 112 L N 2.815 124.141 121.223 0.171 0.000 2.342 112 L HA 0.703 5.043 4.340 -0.000 0.000 0.271 112 L C -0.392 176.429 176.870 -0.082 0.000 1.008 112 L CA -0.811 53.952 54.840 -0.129 0.000 0.818 112 L CB 2.392 44.168 42.059 -0.472 0.000 1.296 112 L HN 0.454 nan 8.230 nan 0.000 0.427 113 T N 0.650 115.091 114.554 -0.188 0.000 2.833 113 T HA 0.371 4.721 4.350 -0.000 0.000 0.297 113 T C -0.575 173.908 174.700 -0.362 0.000 1.015 113 T CA -0.557 61.457 62.100 -0.143 0.000 0.963 113 T CB 0.242 69.135 68.868 0.041 0.000 0.955 113 T HN 0.310 nan 8.240 nan 0.000 0.449 114 H N 3.502 122.526 119.070 -0.076 0.000 2.604 114 H HA 0.427 4.983 4.556 -0.000 0.000 0.306 114 H C -0.051 175.199 175.328 -0.131 0.000 1.075 114 H CA -0.337 55.659 56.048 -0.087 0.000 1.357 114 H CB 1.015 30.753 29.762 -0.040 0.000 1.426 114 H HN 0.486 nan 8.280 nan 0.000 0.470 115 I N 2.189 122.688 120.570 -0.119 0.000 2.412 115 I HA -0.001 4.169 4.170 -0.000 0.000 0.296 115 I C 0.486 176.549 176.117 -0.090 0.000 0.987 115 I CA -0.729 60.438 61.300 -0.221 0.000 1.180 115 I CB 1.587 39.181 38.000 -0.676 0.000 1.340 115 I HN 0.441 nan 8.210 nan 0.000 0.455 116 D N 6.125 126.531 120.400 0.009 0.000 2.517 116 D HA 0.452 5.092 4.640 -0.000 0.000 0.220 116 D C -0.665 175.723 176.300 0.145 0.000 1.158 116 D CA 0.063 54.112 54.000 0.081 0.000 0.992 116 D CB 0.234 41.102 40.800 0.114 0.000 1.058 116 D HN 0.591 nan 8.370 nan 0.000 0.516 117 A N 3.293 126.165 122.820 0.086 0.000 2.381 117 A HA 0.441 4.761 4.320 -0.000 0.000 0.299 117 A C -0.369 177.296 177.584 0.134 0.000 1.049 117 A CA -0.799 51.325 52.037 0.146 0.000 0.715 117 A CB 1.345 20.345 19.000 -0.001 0.000 1.222 117 A HN 0.298 nan 8.150 nan 0.000 0.428 118 E N 1.698 121.985 120.200 0.144 0.000 2.081 118 E HA 0.462 4.812 4.350 -0.000 0.000 0.281 118 E C -0.540 176.129 176.600 0.116 0.000 0.986 118 E CA -0.111 56.358 56.400 0.116 0.000 0.796 118 E CB 1.446 31.204 29.700 0.097 0.000 1.085 118 E HN 0.704 nan 8.360 nan 0.000 0.398 119 V N 0.025 120.005 119.914 0.110 0.000 3.160 119 V HA 0.443 4.563 4.120 -0.000 0.000 0.310 119 V C -0.127 176.010 176.094 0.071 0.000 1.181 119 V CA -1.162 61.190 62.300 0.086 0.000 1.047 119 V CB 2.235 34.106 31.823 0.080 0.000 1.068 119 V HN 0.393 nan 8.190 nan 0.000 0.441 120 E N 1.185 121.417 120.200 0.052 0.000 2.180 120 E HA 0.505 4.855 4.350 -0.000 0.000 0.283 120 E C 0.079 176.700 176.600 0.035 0.000 1.061 120 E CA 0.304 56.738 56.400 0.056 0.000 0.861 120 E CB 1.401 31.127 29.700 0.043 0.000 1.056 120 E HN 1.049 nan 8.360 nan 0.000 0.407 121 G N 2.254 111.082 108.800 0.047 0.000 2.509 121 G HA2 0.097 4.057 3.960 -0.000 0.000 0.328 121 G HA3 0.097 4.057 3.960 -0.000 0.000 0.328 121 G C 0.291 175.210 174.900 0.032 0.000 1.194 121 G CA -0.333 44.743 45.100 -0.040 0.000 0.967 121 G HN 0.466 nan 8.290 nan 0.000 0.488 122 D N -1.641 118.752 120.400 -0.012 0.000 2.490 122 D HA 0.078 4.718 4.640 -0.000 0.000 0.244 122 D C 1.383 177.747 176.300 0.106 0.000 0.979 122 D CA 1.228 55.255 54.000 0.046 0.000 0.924 122 D CB 0.393 41.196 40.800 0.004 0.000 1.075 122 D HN 0.505 nan 8.370 nan 0.000 0.488 123 T N -1.984 112.594 114.554 0.041 0.000 2.924 123 T HA 0.576 4.926 4.350 -0.000 0.000 0.291 123 T C -0.381 174.325 174.700 0.010 0.000 1.045 123 T CA -0.873 61.314 62.100 0.145 0.000 1.015 123 T CB 2.039 70.978 68.868 0.118 0.000 1.103 123 T HN 0.085 nan 8.240 nan 0.000 0.496 124 H N -0.223 118.941 119.070 0.157 0.000 2.894 124 H HA 0.425 4.981 4.556 -0.000 0.000 0.368 124 H C -1.266 174.211 175.328 0.249 0.000 1.181 124 H CA -0.754 55.414 56.048 0.201 0.000 1.146 124 H CB 2.002 31.858 29.762 0.157 0.000 1.839 124 H HN 0.598 nan 8.280 nan 0.000 0.557 125 F N 3.159 123.260 119.950 0.253 0.000 2.429 125 F HA 0.186 4.713 4.527 -0.000 0.000 0.348 125 F C -1.966 173.952 175.800 0.197 0.000 1.109 125 F CA -1.729 56.371 58.000 0.166 0.000 1.232 125 F CB 0.594 39.618 39.000 0.040 0.000 1.157 125 F HN 0.269 nan 8.300 nan 0.000 0.564 126 P HA -0.028 nan 4.420 nan 0.000 0.270 126 P C -1.029 176.322 177.300 0.085 0.000 1.223 126 P CA -0.099 62.947 63.100 -0.090 0.000 0.785 126 P CB 0.447 32.043 31.700 -0.172 0.000 0.923 127 D N 1.191 121.657 120.400 0.111 0.000 2.358 127 D HA 0.071 4.711 4.640 -0.000 0.000 0.258 127 D C -0.508 175.906 176.300 0.190 0.000 1.223 127 D CA 0.161 54.242 54.000 0.135 0.000 0.886 127 D CB -0.165 40.672 40.800 0.061 0.000 1.120 127 D HN 0.213 nan 8.370 nan 0.000 0.482 128 Y N -0.026 120.345 120.300 0.118 0.000 2.419 128 Y HA 0.466 5.016 4.550 -0.000 0.000 0.328 128 Y C 0.027 176.036 175.900 0.181 0.000 1.162 128 Y CA -1.422 56.757 58.100 0.132 0.000 1.174 128 Y CB 0.594 39.033 38.460 -0.035 0.000 1.228 128 Y HN 0.060 nan 8.280 nan 0.000 0.473 129 E N 3.882 124.293 120.200 0.352 0.000 2.044 129 E HA 0.272 4.622 4.350 -0.000 0.000 0.282 129 E C -2.241 174.596 176.600 0.394 0.000 1.031 129 E CA -2.213 54.339 56.400 0.254 0.000 0.824 129 E CB 0.894 30.723 29.700 0.214 0.000 1.076 129 E HN 0.712 nan 8.360 nan 0.000 0.395 130 P HA -0.034 nan 4.420 nan 0.000 0.228 130 P C 0.874 178.304 177.300 0.216 0.000 1.151 130 P CA 1.644 64.886 63.100 0.237 0.000 0.770 130 P CB 0.042 31.783 31.700 0.068 0.000 0.786 131 D N -0.171 120.324 120.400 0.158 0.000 2.289 131 D HA -0.093 4.547 4.640 -0.000 0.000 0.207 131 D C 1.229 177.575 176.300 0.077 0.000 0.966 131 D CA 0.726 54.784 54.000 0.097 0.000 0.868 131 D CB -0.623 40.211 40.800 0.057 0.000 0.943 131 D HN 0.166 nan 8.370 nan 0.000 0.514 132 D N -1.493 118.970 120.400 0.105 0.000 2.350 132 D HA 0.111 4.751 4.640 -0.000 0.000 0.213 132 D C -0.330 175.765 176.300 -0.343 0.000 1.031 132 D CA -0.089 53.851 54.000 -0.099 0.000 0.861 132 D CB 0.042 40.762 40.800 -0.134 0.000 0.926 132 D HN 0.634 nan 8.370 nan 0.000 0.520 133 W N 1.492 122.866 121.300 0.124 0.000 2.632 133 W HA 0.359 5.019 4.660 -0.000 0.000 0.328 133 W C 0.234 176.813 176.519 0.099 0.000 1.044 133 W CA -0.926 56.495 57.345 0.127 0.000 1.225 133 W CB 1.525 31.108 29.460 0.204 0.000 1.396 133 W HN -0.317 nan 8.180 nan 0.000 0.499 134 E N 1.925 122.274 120.200 0.249 0.000 2.133 134 E HA 0.305 4.655 4.350 -0.000 0.000 0.274 134 E C -0.574 176.145 176.600 0.199 0.000 0.930 134 E CA -0.430 56.073 56.400 0.171 0.000 0.770 134 E CB 1.344 31.099 29.700 0.092 0.000 1.104 134 E HN 0.251 nan 8.360 nan 0.000 0.403 135 S N 3.399 119.204 115.700 0.175 0.000 2.481 135 S HA 0.099 4.568 4.470 -0.000 0.000 0.276 135 S C 0.694 175.377 174.600 0.139 0.000 1.247 135 S CA -0.440 57.858 58.200 0.162 0.000 1.053 135 S CB 0.575 63.853 63.200 0.130 0.000 0.925 135 S HN 0.509 nan 8.310 nan 0.000 0.491 136 V N 3.480 123.495 119.914 0.167 0.000 3.528 136 V HA 0.595 4.715 4.120 -0.000 0.000 0.294 136 V C -0.210 176.050 176.094 0.276 0.000 1.404 136 V CA -0.284 62.119 62.300 0.172 0.000 1.065 136 V CB -0.925 30.980 31.823 0.135 0.000 0.904 136 V HN 0.719 nan 8.190 nan 0.000 0.435 137 F N 1.004 121.009 119.950 0.092 0.000 2.669 137 F HA 0.682 5.209 4.527 -0.000 0.000 0.315 137 F C -0.992 174.880 175.800 0.120 0.000 1.109 137 F CA 0.169 58.236 58.000 0.113 0.000 1.028 137 F CB 1.532 40.627 39.000 0.158 0.000 1.287 137 F HN 0.122 nan 8.300 nan 0.000 0.452 138 S N 4.439 119.692 115.700 -0.745 0.000 2.543 138 S HA 0.678 5.148 4.470 -0.000 0.000 0.271 138 S C -1.763 172.417 174.600 -0.701 0.000 1.148 138 S CA -0.560 57.326 58.200 -0.523 0.000 0.914 138 S CB 2.026 65.124 63.200 -0.170 0.000 1.096 138 S HN 0.917 nan 8.310 nan 0.000 0.471 139 E N 2.467 122.405 120.200 -0.437 0.000 2.334 139 E HA 0.361 4.710 4.350 -0.000 0.000 0.280 139 E C -1.876 174.499 176.600 -0.374 0.000 0.899 139 E CA -0.560 55.624 56.400 -0.359 0.000 0.813 139 E CB 1.045 30.633 29.700 -0.186 0.000 1.318 139 E HN 0.612 nan 8.360 nan 0.000 0.399 140 F N 4.855 124.479 119.950 -0.542 0.000 2.410 140 F HA 0.380 4.907 4.527 -0.000 0.000 0.348 140 F C -0.577 174.712 175.800 -0.853 0.000 1.106 140 F CA 0.136 57.786 58.000 -0.583 0.000 1.163 140 F CB 0.540 39.310 39.000 -0.384 0.000 1.129 140 F HN 0.464 nan 8.300 nan 0.000 0.516 141 H N 4.126 122.150 119.070 -1.743 0.000 2.806 141 H HA 0.253 4.808 4.556 -0.000 0.000 0.367 141 H C -0.901 173.499 175.328 -1.546 0.000 1.136 141 H CA -0.840 54.353 56.048 -1.426 0.000 1.178 141 H CB 1.848 30.684 29.762 -1.543 0.000 1.718 141 H HN 0.541 nan 8.280 nan 0.000 0.540 142 D N 0.635 120.636 120.400 -0.665 0.000 2.348 142 D HA 0.350 4.990 4.640 -0.000 0.000 0.249 142 D C 0.474 176.649 176.300 -0.209 0.000 1.110 142 D CA -0.423 53.361 54.000 -0.360 0.000 0.967 142 D CB 1.416 42.160 40.800 -0.094 0.000 1.139 142 D HN 0.606 nan 8.370 nan 0.000 0.466 143 A N 0.899 123.666 122.820 -0.087 0.000 2.448 143 A HA 0.390 4.710 4.320 -0.000 0.000 0.239 143 A C 0.090 177.673 177.584 -0.002 0.000 1.080 143 A CA 0.075 52.113 52.037 0.001 0.000 0.779 143 A CB 0.207 19.194 19.000 -0.021 0.000 1.026 143 A HN 0.688 nan 8.150 nan 0.000 0.499 144 D N -2.006 118.407 120.400 0.021 0.000 2.921 144 D HA 0.479 5.119 4.640 -0.000 0.000 0.329 144 D C 0.570 176.879 176.300 0.015 0.000 1.293 144 D CA 0.085 54.094 54.000 0.014 0.000 0.964 144 D CB 0.429 41.241 40.800 0.020 0.000 1.435 144 D HN 0.562 nan 8.370 nan 0.000 0.548 145 A N -0.938 121.890 122.820 0.014 0.000 2.024 145 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 145 A C 1.685 179.279 177.584 0.016 0.000 1.164 145 A CA 1.815 53.859 52.037 0.012 0.000 0.643 145 A CB -0.670 18.337 19.000 0.012 0.000 0.806 145 A HN 0.505 nan 8.150 nan 0.000 0.451 146 Q N -1.246 118.566 119.800 0.020 0.000 2.316 146 Q HA 0.151 4.491 4.340 -0.000 0.000 0.235 146 Q C -0.557 175.458 176.000 0.024 0.000 0.863 146 Q CA -0.167 55.648 55.803 0.020 0.000 0.939 146 Q CB 0.508 29.256 28.738 0.016 0.000 1.108 146 Q HN 0.545 nan 8.270 nan 0.000 0.522 147 N N 0.623 119.344 118.700 0.034 0.000 2.372 147 N HA 0.077 4.817 4.740 -0.000 0.000 0.285 147 N C 0.308 175.860 175.510 0.069 0.000 1.008 147 N CA 0.078 53.154 53.050 0.043 0.000 0.880 147 N CB 1.939 40.461 38.487 0.058 0.000 1.239 147 N HN 0.045 nan 8.380 nan 0.000 0.484 148 S N 1.104 116.873 115.700 0.116 0.000 2.453 148 S HA -0.034 4.436 4.470 -0.000 0.000 0.231 148 S C 0.324 174.876 174.600 -0.079 0.000 1.005 148 S CA 0.913 59.165 58.200 0.087 0.000 0.949 148 S CB -0.088 63.245 63.200 0.221 0.000 0.774 148 S HN 0.616 nan 8.310 nan 0.000 0.510 149 H N 0.652 119.741 119.070 0.032 0.000 2.949 149 H HA 0.657 5.212 4.556 -0.000 0.000 0.356 149 H C -0.320 175.029 175.328 0.036 0.000 1.212 149 H CA -0.304 55.755 56.048 0.019 0.000 1.136 149 H CB 1.643 31.389 29.762 -0.028 0.000 1.869 149 H HN 0.261 nan 8.280 nan 0.000 0.556 150 S N 0.660 116.428 115.700 0.114 0.000 2.632 150 S HA 0.584 5.054 4.470 -0.000 0.000 0.271 150 S C -1.005 173.554 174.600 -0.069 0.000 1.260 150 S CA -0.466 57.682 58.200 -0.087 0.000 1.010 150 S CB 0.453 63.565 63.200 -0.147 0.000 0.965 150 S HN 0.643 nan 8.310 nan 0.000 0.534 151 Y N -1.715 118.328 120.300 -0.428 0.000 2.624 151 Y HA 0.738 5.287 4.550 -0.000 0.000 0.334 151 Y C -0.967 174.610 175.900 -0.539 0.000 1.155 151 Y CA -1.668 56.180 58.100 -0.420 0.000 1.046 151 Y CB 0.641 38.798 38.460 -0.505 0.000 1.316 151 Y HN 0.902 nan 8.280 nan 0.000 0.457 152 C N 3.357 122.488 119.300 -0.282 0.000 2.446 152 C HA 0.759 5.219 4.460 -0.000 0.000 0.329 152 C C -1.287 173.567 174.990 -0.227 0.000 1.166 152 C CA -0.810 58.032 59.018 -0.294 0.000 1.341 152 C CB -0.763 27.002 27.740 0.042 0.000 1.970 152 C HN 0.642 nan 8.230 nan 0.000 0.452 153 F N 3.860 123.706 119.950 -0.172 0.000 2.412 153 F HA 0.561 5.088 4.527 -0.000 0.000 0.348 153 F C 0.589 176.328 175.800 -0.102 0.000 1.102 153 F CA 0.167 57.926 58.000 -0.402 0.000 1.196 153 F CB 0.661 39.204 39.000 -0.763 0.000 1.144 153 F HN 0.636 nan 8.300 nan 0.000 0.541 154 E N 3.263 123.624 120.200 0.269 0.000 2.308 154 E HA 0.604 4.954 4.350 -0.000 0.000 0.275 154 E C -1.658 175.171 176.600 0.380 0.000 0.890 154 E CA -0.565 56.030 56.400 0.325 0.000 0.754 154 E CB 1.831 31.705 29.700 0.291 0.000 1.207 154 E HN 0.542 nan 8.360 nan 0.000 0.426 155 I N 4.663 125.458 120.570 0.374 0.000 2.436 155 I HA 0.360 4.529 4.170 -0.000 0.000 0.289 155 I C -1.068 175.118 176.117 0.115 0.000 1.010 155 I CA -0.768 60.622 61.300 0.151 0.000 1.098 155 I CB 1.314 39.343 38.000 0.048 0.000 1.266 155 I HN 0.344 nan 8.210 nan 0.000 0.434 156 L N 6.194 127.442 121.223 0.042 0.000 2.362 156 L HA 0.556 4.896 4.340 -0.000 0.000 0.271 156 L C -0.424 176.607 176.870 0.269 0.000 1.002 156 L CA -0.392 54.558 54.840 0.183 0.000 0.818 156 L CB 1.807 43.997 42.059 0.217 0.000 1.298 156 L HN 0.492 nan 8.230 nan 0.000 0.420 157 E N 1.567 121.962 120.200 0.324 0.000 2.222 157 E HA 0.401 4.751 4.350 -0.000 0.000 0.267 157 E C -0.936 175.723 176.600 0.098 0.000 0.884 157 E CA -1.030 55.505 56.400 0.225 0.000 0.764 157 E CB 2.343 32.094 29.700 0.086 0.000 1.169 157 E HN 0.349 nan 8.360 nan 0.000 0.413 158 R N 2.980 123.362 120.500 -0.197 0.000 2.421 158 R HA 0.092 4.432 4.340 -0.000 0.000 0.305 158 R C 0.233 176.300 176.300 -0.389 0.000 1.039 158 R CA 0.169 55.793 56.100 -0.793 0.000 1.003 158 R CB 0.377 30.193 30.300 -0.807 0.000 0.959 158 R HN 0.445 nan 8.270 nan 0.000 0.427 159 R N 0.000 120.282 120.500 -0.363 0.000 2.786 159 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 159 R CA 0.000 55.991 56.100 -0.182 0.000 0.921 159 R CB 0.000 30.225 30.300 -0.125 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535