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 2o5b_1_X DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQQV LNVWGKVEAD IAGHGQEVLI RLFTGHPETL EKFDKFKHLK DATA SEQUENCE TEAEMKASED LKKHGTVVLT ALGGILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISDA IIHVLHSKHP GDFGADAQGA MTKALELFRN DIAAKYKELG DATA SEQUENCE FQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.944 3.960 -0.027 0.000 0.244 1 G C 0.000 174.832 174.900 -0.113 0.000 0.946 1 G CA 0.000 45.088 45.100 -0.021 0.000 0.502 2 L N 0.881 121.967 121.223 -0.230 0.000 2.387 2 L HA 0.714 5.038 4.340 -0.027 0.000 0.266 2 L C 1.370 178.071 176.870 -0.282 0.000 1.059 2 L CA -0.422 54.123 54.840 -0.492 0.000 0.801 2 L CB 1.671 42.943 42.059 -1.311 0.000 1.223 2 L HN 0.832 nan 8.230 nan 0.000 0.456 3 S N -1.112 114.449 115.700 -0.232 0.000 2.655 3 S HA 0.206 4.660 4.470 -0.027 0.000 0.265 3 S C 0.584 175.190 174.600 0.010 0.000 1.240 3 S CA -0.612 57.545 58.200 -0.070 0.000 0.986 3 S CB 0.687 63.858 63.200 -0.049 0.000 0.985 3 S HN 0.575 nan 8.310 nan 0.000 0.562 4 D N 1.508 121.980 120.400 0.119 0.000 2.116 4 D HA -0.050 4.574 4.640 -0.027 0.000 0.193 4 D C 2.126 178.505 176.300 0.131 0.000 0.998 4 D CA 1.915 56.021 54.000 0.177 0.000 0.836 4 D CB -1.042 39.828 40.800 0.117 0.000 0.951 4 D HN 0.782 nan 8.370 nan 0.000 0.449 5 G N 0.317 109.151 108.800 0.058 0.000 2.432 5 G HA2 -0.251 3.693 3.960 -0.027 0.000 0.219 5 G HA3 -0.251 3.693 3.960 -0.027 0.000 0.219 5 G C 1.577 176.486 174.900 0.014 0.000 1.135 5 G CA 0.604 45.726 45.100 0.036 0.000 0.767 5 G HN 0.303 nan 8.290 nan 0.000 0.550 6 E N -0.374 119.791 120.200 -0.057 0.000 2.047 6 E HA -0.118 4.216 4.350 -0.027 0.000 0.191 6 E C 2.204 178.729 176.600 -0.125 0.000 0.987 6 E CA 0.756 57.063 56.400 -0.156 0.000 0.799 6 E CB -0.201 29.317 29.700 -0.302 0.000 0.752 6 E HN 0.713 nan 8.360 nan 0.000 0.449 7 W N 1.485 122.787 121.300 0.004 0.000 2.342 7 W HA -0.213 4.427 4.660 -0.033 0.000 0.297 7 W C 2.582 179.108 176.519 0.011 0.000 1.213 7 W CA 0.820 58.166 57.345 0.002 0.000 1.251 7 W CB -0.108 29.349 29.460 -0.006 0.000 1.136 7 W HN 0.194 nan 8.180 nan 0.000 0.526 8 Q N 0.428 120.377 119.800 0.249 0.000 2.084 8 Q HA -0.262 4.062 4.340 -0.027 0.000 0.202 8 Q C 2.207 178.284 176.000 0.128 0.000 0.978 8 Q CA 1.571 57.468 55.803 0.157 0.000 0.844 8 Q CB -0.284 28.518 28.738 0.107 0.000 0.898 8 Q HN 0.408 nan 8.270 nan 0.000 0.426 9 Q N -0.402 119.458 119.800 0.101 0.000 2.050 9 Q HA -0.144 4.180 4.340 -0.027 0.000 0.202 9 Q C 2.286 178.361 176.000 0.125 0.000 0.980 9 Q CA 1.621 57.476 55.803 0.087 0.000 0.840 9 Q CB -0.150 28.615 28.738 0.044 0.000 0.898 9 Q HN 0.293 nan 8.270 nan 0.000 0.424 10 V N 1.645 121.646 119.914 0.145 0.000 2.252 10 V HA -0.283 3.821 4.120 -0.027 0.000 0.249 10 V C 2.329 178.554 176.094 0.218 0.000 1.056 10 V CA 1.738 64.154 62.300 0.193 0.000 1.022 10 V CB -0.577 31.394 31.823 0.246 0.000 0.641 10 V HN 0.335 nan 8.190 nan 0.000 0.445 11 L N 0.051 121.401 121.223 0.212 0.000 2.217 11 L HA -0.120 4.204 4.340 -0.027 0.000 0.211 11 L C 2.468 179.436 176.870 0.163 0.000 1.107 11 L CA 1.462 56.416 54.840 0.190 0.000 0.783 11 L CB -0.736 41.405 42.059 0.137 0.000 0.919 11 L HN 0.507 nan 8.230 nan 0.000 0.442 12 N N 0.487 119.260 118.700 0.121 0.000 2.142 12 N HA -0.152 4.572 4.740 -0.027 0.000 0.186 12 N C 1.804 177.338 175.510 0.040 0.000 1.023 12 N CA 1.356 54.450 53.050 0.073 0.000 0.852 12 N CB 0.218 38.743 38.487 0.062 0.000 0.998 12 N HN 0.082 nan 8.380 nan 0.000 0.424 13 V N 0.556 120.506 119.914 0.059 0.000 2.343 13 V HA -0.177 3.927 4.120 -0.027 0.000 0.247 13 V C 2.086 178.138 176.094 -0.069 0.000 1.051 13 V CA 1.310 63.590 62.300 -0.033 0.000 1.036 13 V CB -0.735 31.101 31.823 0.022 0.000 0.654 13 V HN 0.524 nan 8.190 nan 0.000 0.451 14 W N 1.151 122.377 121.300 -0.123 0.000 2.465 14 W HA -0.094 4.552 4.660 -0.024 0.000 0.268 14 W C 2.131 178.564 176.519 -0.143 0.000 1.242 14 W CA 1.224 58.482 57.345 -0.145 0.000 1.248 14 W CB -0.371 29.038 29.460 -0.085 0.000 1.118 14 W HN 0.398 nan 8.180 nan 0.000 0.587 15 G N 1.312 110.105 108.800 -0.012 0.000 2.547 15 G HA2 -0.356 3.588 3.960 -0.027 0.000 0.221 15 G HA3 -0.356 3.588 3.960 -0.027 0.000 0.221 15 G C 1.537 176.313 174.900 -0.206 0.000 1.140 15 G CA 1.367 46.415 45.100 -0.087 0.000 0.760 15 G HN 0.318 nan 8.290 nan 0.000 0.583 16 K N -0.167 120.064 120.400 -0.282 0.000 2.186 16 K HA 0.161 4.465 4.320 -0.027 0.000 0.202 16 K C 2.451 178.769 176.600 -0.470 0.000 1.052 16 K CA 0.553 56.663 56.287 -0.296 0.000 0.965 16 K CB -0.003 32.275 32.500 -0.370 0.000 0.746 16 K HN 0.219 nan 8.250 nan 0.000 0.457 17 V N 2.200 121.593 119.914 -0.868 0.000 2.407 17 V HA -0.226 3.878 4.120 -0.027 0.000 0.248 17 V C 1.759 177.292 176.094 -0.935 0.000 1.055 17 V CA 1.790 63.252 62.300 -1.396 0.000 1.049 17 V CB -0.458 30.260 31.823 -1.842 0.000 0.662 17 V HN 0.320 nan 8.190 nan 0.000 0.455 18 E N -0.046 119.737 120.200 -0.695 0.000 2.427 18 E HA 0.029 4.363 4.350 -0.027 0.000 0.196 18 E C 2.194 178.671 176.600 -0.204 0.000 1.028 18 E CA 0.723 56.893 56.400 -0.384 0.000 0.864 18 E CB -0.118 29.435 29.700 -0.245 0.000 0.813 18 E HN 0.628 nan 8.360 nan 0.000 0.514 19 A N 1.192 123.906 122.820 -0.177 0.000 1.968 19 A HA -0.108 4.196 4.320 -0.027 0.000 0.217 19 A C 1.064 178.629 177.584 -0.032 0.000 1.169 19 A CA 1.032 53.026 52.037 -0.072 0.000 0.638 19 A CB 0.323 19.304 19.000 -0.031 0.000 0.812 19 A HN 0.081 nan 8.150 nan 0.000 0.446 20 D N -1.660 118.735 120.400 -0.009 0.000 2.517 20 D HA 0.311 4.935 4.640 -0.027 0.000 0.263 20 D C 0.349 176.718 176.300 0.115 0.000 1.233 20 D CA -0.434 53.605 54.000 0.064 0.000 0.849 20 D CB -0.017 40.836 40.800 0.089 0.000 1.261 20 D HN 0.088 nan 8.370 nan 0.000 0.516 21 I N 1.746 122.291 120.570 -0.041 0.000 2.202 21 I HA -0.094 4.060 4.170 -0.027 0.000 0.242 21 I C 2.121 178.232 176.117 -0.009 0.000 1.091 21 I CA 1.566 62.809 61.300 -0.095 0.000 1.368 21 I CB 0.216 38.157 38.000 -0.098 0.000 1.058 21 I HN 0.372 nan 8.210 nan 0.000 0.410 22 A N 0.088 122.909 122.820 0.002 0.000 1.883 22 A HA -0.145 4.160 4.320 -0.027 0.000 0.217 22 A C 2.366 179.947 177.584 -0.005 0.000 1.186 22 A CA 1.883 53.922 52.037 0.002 0.000 0.624 22 A CB -1.668 17.332 19.000 0.001 0.000 0.822 22 A HN 0.514 nan 8.150 nan 0.000 0.444 23 G N -1.812 106.984 108.800 -0.007 0.000 2.403 23 G HA2 -0.100 3.844 3.960 -0.027 0.000 0.216 23 G HA3 -0.100 3.844 3.960 -0.027 0.000 0.216 23 G C 1.348 176.184 174.900 -0.106 0.000 1.154 23 G CA 1.091 46.153 45.100 -0.063 0.000 0.784 23 G HN 0.672 nan 8.290 nan 0.000 0.538 24 H N 0.348 119.356 119.070 -0.103 0.000 2.319 24 H HA -0.009 4.531 4.556 -0.027 0.000 0.299 24 H C 2.850 178.120 175.328 -0.098 0.000 1.092 24 H CA 1.666 57.647 56.048 -0.112 0.000 1.302 24 H CB -0.347 29.315 29.762 -0.167 0.000 1.373 24 H HN 0.339 nan 8.280 nan 0.000 0.497 25 G N -0.056 108.772 108.800 0.046 0.000 2.440 25 G HA2 -0.350 3.594 3.960 -0.027 0.000 0.218 25 G HA3 -0.350 3.594 3.960 -0.027 0.000 0.218 25 G C 1.583 176.452 174.900 -0.052 0.000 1.154 25 G CA 0.947 46.044 45.100 -0.004 0.000 0.767 25 G HN 0.491 nan 8.290 nan 0.000 0.552 26 Q N 0.235 119.998 119.800 -0.062 0.000 2.050 26 Q HA -0.137 4.188 4.340 -0.027 0.000 0.202 26 Q C 2.341 178.266 176.000 -0.124 0.000 0.980 26 Q CA 1.782 57.524 55.803 -0.102 0.000 0.840 26 Q CB -0.274 28.414 28.738 -0.085 0.000 0.898 26 Q HN 0.626 nan 8.270 nan 0.000 0.424 27 E N -0.106 120.032 120.200 -0.104 0.000 2.058 27 E HA -0.182 4.152 4.350 -0.027 0.000 0.194 27 E C 2.183 178.732 176.600 -0.086 0.000 0.997 27 E CA 1.489 57.831 56.400 -0.097 0.000 0.801 27 E CB -0.065 29.574 29.700 -0.103 0.000 0.746 27 E HN 0.235 nan 8.360 nan 0.000 0.450 28 V N 1.873 121.749 119.914 -0.063 0.000 2.233 28 V HA -0.322 3.782 4.120 -0.027 0.000 0.252 28 V C 2.409 178.396 176.094 -0.178 0.000 1.063 28 V CA 1.849 64.114 62.300 -0.058 0.000 1.032 28 V CB -0.584 31.237 31.823 -0.004 0.000 0.645 28 V HN 0.309 nan 8.190 nan 0.000 0.446 29 L N -1.113 119.943 121.223 -0.279 0.000 2.083 29 L HA -0.164 4.160 4.340 -0.027 0.000 0.209 29 L C 2.362 178.749 176.870 -0.805 0.000 1.083 29 L CA 1.559 56.021 54.840 -0.630 0.000 0.752 29 L CB -0.410 41.300 42.059 -0.581 0.000 0.899 29 L HN 0.321 nan 8.230 nan 0.000 0.433 30 I N -0.632 119.699 120.570 -0.399 0.000 2.252 30 I HA -0.276 3.878 4.170 -0.027 0.000 0.245 30 I C 2.779 178.795 176.117 -0.169 0.000 1.102 30 I CA 0.730 61.894 61.300 -0.226 0.000 1.385 30 I CB -0.190 37.733 38.000 -0.128 0.000 1.064 30 I HN 0.214 nan 8.210 nan 0.000 0.414 31 R N 1.312 121.720 120.500 -0.152 0.000 2.083 31 R HA -0.219 4.105 4.340 -0.027 0.000 0.237 31 R C 2.135 178.377 176.300 -0.097 0.000 1.137 31 R CA 1.771 57.804 56.100 -0.113 0.000 0.951 31 R CB -1.006 29.256 30.300 -0.063 0.000 0.851 31 R HN 0.251 nan 8.270 nan 0.000 0.434 32 L N -0.311 120.833 121.223 -0.132 0.000 1.970 32 L HA -0.114 4.210 4.340 -0.027 0.000 0.212 32 L C 1.961 178.877 176.870 0.076 0.000 1.071 32 L CA 1.897 56.714 54.840 -0.037 0.000 0.751 32 L CB -0.798 41.174 42.059 -0.145 0.000 0.889 32 L HN 0.152 nan 8.230 nan 0.000 0.432 33 F N -0.067 119.889 119.950 0.010 0.000 2.216 33 F HA -0.122 4.387 4.527 -0.030 0.000 0.300 33 F C 2.694 178.458 175.800 -0.059 0.000 1.085 33 F CA 1.383 59.374 58.000 -0.016 0.000 1.326 33 F CB -2.051 36.915 39.000 -0.056 0.000 1.027 33 F HN 0.365 nan 8.300 nan 0.000 0.497 34 T N -3.082 111.522 114.554 0.084 0.000 2.937 34 T HA 0.097 4.431 4.350 -0.027 0.000 0.260 34 T C 2.330 176.952 174.700 -0.131 0.000 1.051 34 T CA 0.977 63.065 62.100 -0.021 0.000 1.141 34 T CB -0.908 67.935 68.868 -0.042 0.000 0.879 34 T HN 0.228 nan 8.240 nan 0.000 0.459 35 G N 0.420 109.089 108.800 -0.219 0.000 2.464 35 G HA2 0.001 3.946 3.960 -0.027 0.000 0.217 35 G HA3 0.001 3.946 3.960 -0.027 0.000 0.217 35 G C 0.627 175.010 174.900 -0.861 0.000 1.138 35 G CA 0.152 44.942 45.100 -0.518 0.000 0.793 35 G HN 0.687 nan 8.290 nan 0.000 0.539 36 H N -0.512 118.456 119.070 -0.170 0.000 2.490 36 H HA 0.193 4.738 4.556 -0.019 0.000 0.230 36 H C -2.133 173.162 175.328 -0.054 0.000 1.417 36 H CA -1.243 54.677 56.048 -0.213 0.000 1.449 36 H CB 1.798 31.283 29.762 -0.462 0.000 1.649 36 H HN 0.126 nan 8.280 nan 0.000 0.519 37 P HA -0.155 nan 4.420 nan 0.000 0.225 37 P C 1.752 179.086 177.300 0.055 0.000 1.148 37 P CA 0.871 63.999 63.100 0.046 0.000 0.779 37 P CB 0.412 32.117 31.700 0.008 0.000 0.780 38 E N 0.261 120.506 120.200 0.074 0.000 2.204 38 E HA -0.168 4.166 4.350 -0.027 0.000 0.195 38 E C 1.271 177.914 176.600 0.073 0.000 0.990 38 E CA 1.969 58.431 56.400 0.103 0.000 0.821 38 E CB -1.687 28.124 29.700 0.185 0.000 0.750 38 E HN 0.310 nan 8.360 nan 0.000 0.477 39 T N -0.506 114.033 114.554 -0.024 0.000 2.951 39 T HA -0.069 4.265 4.350 -0.027 0.000 0.268 39 T C 1.967 176.821 174.700 0.257 0.000 1.073 39 T CA 0.844 62.938 62.100 -0.011 0.000 1.134 39 T CB -0.346 68.613 68.868 0.151 0.000 0.884 39 T HN 0.110 nan 8.240 nan 0.000 0.479 40 L N 1.382 122.656 121.223 0.086 0.000 2.141 40 L HA 0.028 4.352 4.340 -0.027 0.000 0.209 40 L C 2.332 179.229 176.870 0.044 0.000 1.094 40 L CA 1.618 56.357 54.840 -0.169 0.000 0.763 40 L CB -0.564 41.294 42.059 -0.335 0.000 0.908 40 L HN 0.099 nan 8.230 nan 0.000 0.437 41 E N -0.178 120.067 120.200 0.075 0.000 2.338 41 E HA -0.162 4.172 4.350 -0.027 0.000 0.197 41 E C 1.866 178.507 176.600 0.068 0.000 1.007 41 E CA 0.489 56.934 56.400 0.074 0.000 0.849 41 E CB -0.238 29.511 29.700 0.081 0.000 0.774 41 E HN 0.497 nan 8.360 nan 0.000 0.506 42 K N 0.139 120.585 120.400 0.078 0.000 2.283 42 K HA -0.026 4.278 4.320 -0.027 0.000 0.202 42 K C 0.313 176.723 176.600 -0.318 0.000 1.048 42 K CA 0.373 56.601 56.287 -0.098 0.000 0.948 42 K CB -0.125 32.308 32.500 -0.111 0.000 0.742 42 K HN 0.117 nan 8.250 nan 0.000 0.458 43 F N 1.670 121.569 119.950 -0.086 0.000 2.308 43 F HA 0.154 4.665 4.527 -0.026 0.000 0.370 43 F C 1.119 176.783 175.800 -0.226 0.000 1.100 43 F CA -0.834 57.014 58.000 -0.253 0.000 1.108 43 F CB 1.019 39.770 39.000 -0.415 0.000 1.293 43 F HN -0.170 nan 8.300 nan 0.000 0.478 44 D N 2.034 122.400 120.400 -0.056 0.000 2.170 44 D HA -0.238 4.386 4.640 -0.027 0.000 0.193 44 D C 1.995 178.278 176.300 -0.029 0.000 1.004 44 D CA 1.721 55.697 54.000 -0.038 0.000 0.860 44 D CB 0.091 40.864 40.800 -0.045 0.000 0.931 44 D HN 0.590 nan 8.370 nan 0.000 0.448 45 K N -0.593 119.730 120.400 -0.128 0.000 2.418 45 K HA -0.014 4.290 4.320 -0.027 0.000 0.195 45 K C 1.108 177.794 176.600 0.142 0.000 1.035 45 K CA 0.541 56.792 56.287 -0.061 0.000 1.003 45 K CB -0.040 32.356 32.500 -0.172 0.000 0.793 45 K HN 0.068 nan 8.250 nan 0.000 0.494 46 F N 2.432 122.408 119.950 0.044 0.000 2.721 46 F HA 0.227 4.737 4.527 -0.029 0.000 0.301 46 F C 1.328 176.972 175.800 -0.260 0.000 1.096 46 F CA -0.528 57.367 58.000 -0.176 0.000 1.308 46 F CB 0.244 39.011 39.000 -0.388 0.000 1.086 46 F HN 0.013 nan 8.300 nan 0.000 0.587 47 K N 0.278 120.703 120.400 0.042 0.000 2.487 47 K HA -0.085 4.219 4.320 -0.027 0.000 0.192 47 K C 1.211 177.815 176.600 0.008 0.000 1.027 47 K CA 1.046 57.326 56.287 -0.011 0.000 1.054 47 K CB -0.934 31.574 32.500 0.013 0.000 0.824 47 K HN 0.430 nan 8.250 nan 0.000 0.510 48 H N 0.441 119.532 119.070 0.034 0.000 2.545 48 H HA 0.092 4.633 4.556 -0.026 0.000 0.282 48 H C 0.344 175.686 175.328 0.023 0.000 1.020 48 H CA 0.150 56.215 56.048 0.028 0.000 1.243 48 H CB -0.301 29.482 29.762 0.035 0.000 1.377 48 H HN 0.041 nan 8.280 nan 0.000 0.581 49 L N 1.992 122.893 121.223 -0.537 0.000 2.401 49 L HA 0.123 4.447 4.340 -0.027 0.000 0.283 49 L C 0.659 177.428 176.870 -0.167 0.000 1.151 49 L CA -0.424 54.179 54.840 -0.395 0.000 0.942 49 L CB 0.639 42.453 42.059 -0.409 0.000 1.283 49 L HN 0.184 nan 8.230 nan 0.000 0.442 50 K N 0.487 120.835 120.400 -0.086 0.000 2.186 50 K HA 0.058 4.362 4.320 -0.027 0.000 0.202 50 K C 1.034 177.611 176.600 -0.039 0.000 1.052 50 K CA 0.534 56.794 56.287 -0.046 0.000 0.965 50 K CB -0.052 32.439 32.500 -0.015 0.000 0.746 50 K HN 0.627 nan 8.250 nan 0.000 0.457 51 T N -2.778 111.753 114.554 -0.038 0.000 2.949 51 T HA 0.314 4.648 4.350 -0.027 0.000 0.287 51 T C 1.103 175.784 174.700 -0.032 0.000 1.034 51 T CA -0.792 61.291 62.100 -0.028 0.000 1.018 51 T CB 2.286 71.144 68.868 -0.017 0.000 1.135 51 T HN -0.003 nan 8.240 nan 0.000 0.532 52 E N 0.316 120.500 120.200 -0.027 0.000 2.085 52 E HA -0.101 4.233 4.350 -0.027 0.000 0.194 52 E C 2.281 178.863 176.600 -0.030 0.000 0.994 52 E CA 1.395 57.777 56.400 -0.029 0.000 0.801 52 E CB -0.493 29.190 29.700 -0.029 0.000 0.743 52 E HN 0.772 nan 8.360 nan 0.000 0.453 53 A N 0.735 123.541 122.820 -0.023 0.000 1.898 53 A HA -0.217 4.087 4.320 -0.027 0.000 0.216 53 A C 1.908 179.483 177.584 -0.014 0.000 1.181 53 A CA 1.580 53.606 52.037 -0.018 0.000 0.620 53 A CB -0.463 18.530 19.000 -0.012 0.000 0.819 53 A HN 0.256 nan 8.150 nan 0.000 0.442 54 E N -0.572 119.621 120.200 -0.012 0.000 2.085 54 E HA -0.213 4.121 4.350 -0.027 0.000 0.194 54 E C 2.077 178.658 176.600 -0.032 0.000 0.994 54 E CA 1.635 58.032 56.400 -0.006 0.000 0.801 54 E CB -0.290 29.405 29.700 -0.007 0.000 0.743 54 E HN 0.656 nan 8.360 nan 0.000 0.453 55 M N 0.313 119.878 119.600 -0.059 0.000 2.159 55 M HA -0.186 4.278 4.480 -0.027 0.000 0.263 55 M C 2.289 178.545 176.300 -0.073 0.000 1.063 55 M CA 1.282 56.532 55.300 -0.083 0.000 1.110 55 M CB -0.085 32.483 32.600 -0.054 0.000 1.374 55 M HN -0.132 nan 8.290 nan 0.000 0.411 56 K N 0.404 120.774 120.400 -0.051 0.000 2.288 56 K HA 0.018 4.323 4.320 -0.027 0.000 0.201 56 K C 1.518 178.098 176.600 -0.034 0.000 1.048 56 K CA 1.235 57.493 56.287 -0.047 0.000 0.956 56 K CB 0.020 32.496 32.500 -0.039 0.000 0.746 56 K HN 0.272 nan 8.250 nan 0.000 0.461 57 A N -0.611 122.197 122.820 -0.019 0.000 2.169 57 A HA 0.156 4.460 4.320 -0.027 0.000 0.210 57 A C 0.730 178.322 177.584 0.014 0.000 1.168 57 A CA 0.023 52.060 52.037 -0.000 0.000 0.813 57 A CB 0.054 19.060 19.000 0.011 0.000 0.861 57 A HN 0.197 nan 8.150 nan 0.000 0.481 58 S N 0.611 116.317 115.700 0.010 0.000 2.455 58 S HA 0.172 4.626 4.470 -0.027 0.000 0.278 58 S C 0.742 175.355 174.600 0.021 0.000 1.216 58 S CA -0.408 57.812 58.200 0.034 0.000 1.055 58 S CB 0.299 63.509 63.200 0.017 0.000 0.939 58 S HN 0.392 nan 8.310 nan 0.000 0.494 59 E N 3.584 123.814 120.200 0.050 0.000 2.230 59 E HA -0.061 4.273 4.350 -0.027 0.000 0.192 59 E C 1.052 177.704 176.600 0.086 0.000 0.987 59 E CA 0.577 57.008 56.400 0.051 0.000 0.841 59 E CB -0.077 29.653 29.700 0.050 0.000 0.783 59 E HN 0.766 nan 8.360 nan 0.000 0.481 60 D N 0.849 121.329 120.400 0.134 0.000 2.178 60 D HA -0.099 4.525 4.640 -0.027 0.000 0.202 60 D C 2.039 178.503 176.300 0.273 0.000 0.974 60 D CA 0.386 54.522 54.000 0.226 0.000 0.841 60 D CB 0.055 41.040 40.800 0.309 0.000 0.953 60 D HN 0.100 nan 8.370 nan 0.000 0.478 61 L N 0.276 121.536 121.223 0.062 0.000 2.056 61 L HA -0.104 4.220 4.340 -0.027 0.000 0.207 61 L C 2.249 179.074 176.870 -0.075 0.000 1.078 61 L CA 1.345 56.009 54.840 -0.293 0.000 0.749 61 L CB -0.288 41.418 42.059 -0.587 0.000 0.901 61 L HN -0.085 nan 8.230 nan 0.000 0.433 62 K N 0.212 120.595 120.400 -0.028 0.000 2.063 62 K HA -0.301 4.003 4.320 -0.027 0.000 0.208 62 K C 2.250 178.883 176.600 0.055 0.000 1.048 62 K CA 1.943 58.230 56.287 0.000 0.000 0.928 62 K CB -0.097 32.402 32.500 -0.002 0.000 0.713 62 K HN 0.236 nan 8.250 nan 0.000 0.442 63 K N -0.350 120.113 120.400 0.106 0.000 2.074 63 K HA -0.253 4.051 4.320 -0.027 0.000 0.209 63 K C 2.176 178.887 176.600 0.184 0.000 1.048 63 K CA 2.015 58.385 56.287 0.138 0.000 0.926 63 K CB -0.228 32.368 32.500 0.161 0.000 0.713 63 K HN 0.283 nan 8.250 nan 0.000 0.444 64 H N -0.702 118.472 119.070 0.174 0.000 2.395 64 H HA 0.045 4.584 4.556 -0.029 0.000 0.299 64 H C 1.808 177.227 175.328 0.151 0.000 1.070 64 H CA 1.798 57.979 56.048 0.223 0.000 1.356 64 H CB -0.476 29.526 29.762 0.401 0.000 1.401 64 H HN 0.331 nan 8.280 nan 0.000 0.524 65 G N -0.889 107.934 108.800 0.038 0.000 2.505 65 G HA2 -0.336 3.608 3.960 -0.027 0.000 0.220 65 G HA3 -0.336 3.608 3.960 -0.027 0.000 0.220 65 G C 1.733 176.611 174.900 -0.036 0.000 1.145 65 G CA 1.592 46.672 45.100 -0.034 0.000 0.761 65 G HN 0.476 nan 8.290 nan 0.000 0.571 66 T N 0.355 114.906 114.554 -0.004 0.000 2.812 66 T HA -0.026 4.308 4.350 -0.027 0.000 0.264 66 T C 2.562 177.269 174.700 0.011 0.000 1.042 66 T CA 0.952 63.060 62.100 0.013 0.000 1.140 66 T CB -0.190 68.696 68.868 0.030 0.000 0.870 66 T HN 0.063 nan 8.240 nan 0.000 0.445 67 V N 1.512 121.422 119.914 -0.007 0.000 2.332 67 V HA -0.167 3.937 4.120 -0.027 0.000 0.248 67 V C 2.643 178.715 176.094 -0.036 0.000 1.055 67 V CA 1.419 63.718 62.300 -0.001 0.000 1.038 67 V CB -0.716 31.128 31.823 0.036 0.000 0.651 67 V HN 0.309 nan 8.190 nan 0.000 0.450 68 V N -0.371 119.461 119.914 -0.135 0.000 2.237 68 V HA -0.251 3.853 4.120 -0.027 0.000 0.245 68 V C 2.271 178.373 176.094 0.013 0.000 1.046 68 V CA 2.087 64.344 62.300 -0.072 0.000 1.007 68 V CB -0.539 31.227 31.823 -0.095 0.000 0.638 68 V HN 0.421 nan 8.190 nan 0.000 0.445 69 L N -0.321 120.935 121.223 0.056 0.000 2.141 69 L HA -0.134 4.190 4.340 -0.027 0.000 0.209 69 L C 2.637 179.659 176.870 0.253 0.000 1.094 69 L CA 1.712 56.667 54.840 0.191 0.000 0.763 69 L CB -0.986 41.157 42.059 0.140 0.000 0.908 69 L HN 0.406 nan 8.230 nan 0.000 0.437 70 T N 0.151 114.789 114.554 0.138 0.000 2.720 70 T HA -0.189 4.145 4.350 -0.027 0.000 0.268 70 T C 1.954 176.698 174.700 0.074 0.000 1.037 70 T CA 1.479 63.655 62.100 0.128 0.000 1.144 70 T CB -0.175 68.739 68.868 0.077 0.000 0.864 70 T HN 0.455 nan 8.240 nan 0.000 0.444 71 A N 0.769 123.611 122.820 0.037 0.000 1.970 71 A HA 0.151 4.455 4.320 -0.027 0.000 0.216 71 A C 2.187 179.722 177.584 -0.082 0.000 1.170 71 A CA 0.725 52.763 52.037 0.002 0.000 0.645 71 A CB -0.599 18.422 19.000 0.034 0.000 0.816 71 A HN 0.387 nan 8.150 nan 0.000 0.447 72 L N 0.262 121.402 121.223 -0.139 0.000 2.046 72 L HA 0.000 4.324 4.340 -0.027 0.000 0.208 72 L C 2.375 178.917 176.870 -0.547 0.000 1.077 72 L CA 2.142 56.757 54.840 -0.376 0.000 0.747 72 L CB -1.050 40.767 42.059 -0.403 0.000 0.896 72 L HN 0.303 nan 8.230 nan 0.000 0.432 73 G N -0.876 107.648 108.800 -0.459 0.000 2.476 73 G HA2 -0.295 3.649 3.960 -0.027 0.000 0.218 73 G HA3 -0.295 3.649 3.960 -0.027 0.000 0.218 73 G C 1.524 176.203 174.900 -0.368 0.000 1.164 73 G CA 0.757 45.499 45.100 -0.596 0.000 0.768 73 G HN 0.598 nan 8.290 nan 0.000 0.560 74 G N 1.071 109.769 108.800 -0.169 0.000 2.459 74 G HA2 -0.199 3.745 3.960 -0.027 0.000 0.217 74 G HA3 -0.199 3.745 3.960 -0.027 0.000 0.217 74 G C 1.795 176.613 174.900 -0.137 0.000 1.183 74 G CA 0.938 45.970 45.100 -0.113 0.000 0.776 74 G HN 0.452 nan 8.290 nan 0.000 0.552 75 I N 0.559 121.042 120.570 -0.145 0.000 2.118 75 I HA -0.226 3.928 4.170 -0.027 0.000 0.241 75 I C 2.803 178.857 176.117 -0.105 0.000 1.070 75 I CA 1.002 62.248 61.300 -0.091 0.000 1.327 75 I CB -0.411 37.536 38.000 -0.088 0.000 1.034 75 I HN 0.138 nan 8.210 nan 0.000 0.405 76 L N 0.490 121.556 121.223 -0.262 0.000 2.042 76 L HA -0.232 4.092 4.340 -0.027 0.000 0.210 76 L C 2.491 179.174 176.870 -0.312 0.000 1.076 76 L CA 1.584 56.267 54.840 -0.262 0.000 0.749 76 L CB -0.645 41.144 42.059 -0.449 0.000 0.893 76 L HN 0.224 nan 8.230 nan 0.000 0.432 77 K N -0.239 119.989 120.400 -0.288 0.000 2.360 77 K HA -0.119 4.185 4.320 -0.027 0.000 0.201 77 K C 1.705 178.147 176.600 -0.263 0.000 1.046 77 K CA 0.632 56.776 56.287 -0.238 0.000 0.945 77 K CB 0.022 32.430 32.500 -0.153 0.000 0.750 77 K HN 0.084 nan 8.250 nan 0.000 0.464 78 K N 1.084 121.339 120.400 -0.241 0.000 2.525 78 K HA 0.011 4.315 4.320 -0.027 0.000 0.192 78 K C -0.114 176.235 176.600 -0.417 0.000 1.029 78 K CA 0.336 56.495 56.287 -0.214 0.000 1.029 78 K CB 0.057 32.522 32.500 -0.058 0.000 0.814 78 K HN 0.119 nan 8.250 nan 0.000 0.503 79 K N 0.175 120.079 120.400 -0.826 0.000 3.177 79 K HA -0.238 4.066 4.320 -0.027 0.000 0.266 79 K C 0.613 176.624 176.600 -0.982 0.000 0.937 79 K CA 0.394 55.630 56.287 -1.753 0.000 0.702 79 K CB -2.167 29.314 32.500 -1.698 0.000 1.365 79 K HN 0.501 nan 8.250 nan 0.000 0.466 80 G N 0.084 108.473 108.800 -0.685 0.000 2.166 80 G HA2 -0.328 3.616 3.960 -0.027 0.000 0.260 80 G HA3 -0.328 3.616 3.960 -0.027 0.000 0.260 80 G C -0.189 174.309 174.900 -0.670 0.000 0.986 80 G CA 0.906 45.577 45.100 -0.715 0.000 0.683 80 G HN 0.705 nan 8.290 nan 0.000 0.527 81 H N 0.039 118.912 119.070 -0.329 0.000 2.483 81 H HA 0.436 4.978 4.556 -0.023 0.000 0.224 81 H C 1.248 176.525 175.328 -0.084 0.000 1.690 81 H CA 0.172 56.116 56.048 -0.173 0.000 1.217 81 H CB -0.294 29.391 29.762 -0.127 0.000 1.619 81 H HN 0.784 nan 8.280 nan 0.000 0.528 82 H N -0.884 118.189 119.070 0.004 0.000 2.512 82 H HA 0.132 4.671 4.556 -0.028 0.000 0.276 82 H C 1.248 176.583 175.328 0.012 0.000 1.126 82 H CA -0.051 55.997 56.048 -0.001 0.000 1.060 82 H CB 0.664 30.419 29.762 -0.012 0.000 1.646 82 H HN 0.352 nan 8.280 nan 0.000 0.571 83 E N 2.471 122.807 120.200 0.228 0.000 2.077 83 E HA -0.135 4.199 4.350 -0.027 0.000 0.193 83 E C 2.293 178.934 176.600 0.069 0.000 0.989 83 E CA 1.782 58.263 56.400 0.134 0.000 0.800 83 E CB -0.193 29.566 29.700 0.099 0.000 0.746 83 E HN 0.510 nan 8.360 nan 0.000 0.452 84 A N 0.312 123.170 122.820 0.064 0.000 1.930 84 A HA -0.150 4.154 4.320 -0.027 0.000 0.217 84 A C 2.060 179.664 177.584 0.033 0.000 1.175 84 A CA 1.666 53.727 52.037 0.040 0.000 0.627 84 A CB -0.612 18.408 19.000 0.033 0.000 0.815 84 A HN 0.278 nan 8.150 nan 0.000 0.443 85 E N -0.365 119.857 120.200 0.037 0.000 2.051 85 E HA -0.149 4.185 4.350 -0.027 0.000 0.192 85 E C 1.937 178.542 176.600 0.008 0.000 0.991 85 E CA 1.319 57.734 56.400 0.025 0.000 0.799 85 E CB -0.303 29.413 29.700 0.027 0.000 0.748 85 E HN 0.605 nan 8.360 nan 0.000 0.449 86 L N 0.412 121.621 121.223 -0.024 0.000 2.127 86 L HA -0.061 4.263 4.340 -0.027 0.000 0.203 86 L C 2.266 179.103 176.870 -0.055 0.000 1.080 86 L CA 1.205 55.993 54.840 -0.086 0.000 0.768 86 L CB -0.146 41.770 42.059 -0.239 0.000 0.924 86 L HN -0.001 nan 8.230 nan 0.000 0.444 87 K N 0.188 120.576 120.400 -0.021 0.000 2.034 87 K HA -0.187 4.118 4.320 -0.027 0.000 0.214 87 K C -0.651 175.959 176.600 0.016 0.000 1.051 87 K CA 2.164 58.450 56.287 -0.002 0.000 0.931 87 K CB -1.195 31.311 32.500 0.011 0.000 0.715 87 K HN 0.317 nan 8.250 nan 0.000 0.446 88 P HA -0.127 nan 4.420 nan 0.000 0.225 88 P C 1.785 179.132 177.300 0.078 0.000 1.156 88 P CA 0.779 63.903 63.100 0.041 0.000 0.787 88 P CB -0.052 31.671 31.700 0.038 0.000 0.802 89 L N -0.093 121.178 121.223 0.081 0.000 1.989 89 L HA -0.182 4.142 4.340 -0.027 0.000 0.211 89 L C 2.483 179.443 176.870 0.150 0.000 1.071 89 L CA 2.228 57.145 54.840 0.128 0.000 0.749 89 L CB -1.182 40.905 42.059 0.046 0.000 0.890 89 L HN -0.021 nan 8.230 nan 0.000 0.431 90 A N -0.600 122.249 122.820 0.047 0.000 1.892 90 A HA -0.307 3.997 4.320 -0.027 0.000 0.218 90 A C 2.067 179.762 177.584 0.184 0.000 1.188 90 A CA 2.017 54.128 52.037 0.123 0.000 0.631 90 A CB -0.607 18.415 19.000 0.038 0.000 0.822 90 A HN 0.604 nan 8.150 nan 0.000 0.447 91 Q N -0.442 119.408 119.800 0.084 0.000 2.050 91 Q HA -0.163 4.161 4.340 -0.027 0.000 0.202 91 Q C 2.551 178.520 176.000 -0.051 0.000 0.980 91 Q CA 1.944 57.748 55.803 0.002 0.000 0.840 91 Q CB -0.331 28.401 28.738 -0.010 0.000 0.898 91 Q HN 0.844 nan 8.270 nan 0.000 0.424 92 S N 0.082 115.793 115.700 0.019 0.000 2.382 92 S HA -0.207 4.247 4.470 -0.027 0.000 0.228 92 S C 1.588 176.096 174.600 -0.153 0.000 1.027 92 S CA 1.389 59.531 58.200 -0.096 0.000 0.991 92 S CB -0.296 62.891 63.200 -0.022 0.000 0.823 92 S HN 0.421 nan 8.310 nan 0.000 0.469 93 H N 1.288 120.372 119.070 0.022 0.000 2.428 93 H HA 0.405 4.945 4.556 -0.028 0.000 0.296 93 H C 2.449 177.589 175.328 -0.313 0.000 1.062 93 H CA 1.159 57.246 56.048 0.066 0.000 1.350 93 H CB -0.554 29.352 29.762 0.239 0.000 1.403 93 H HN 0.579 nan 8.280 nan 0.000 0.533 94 A N -0.217 122.316 122.820 -0.478 0.000 1.854 94 A HA -0.115 4.189 4.320 -0.027 0.000 0.214 94 A C 2.295 179.238 177.584 -1.068 0.000 1.192 94 A CA 1.936 53.153 52.037 -1.367 0.000 0.611 94 A CB -0.679 17.619 19.000 -1.170 0.000 0.832 94 A HN 0.405 nan 8.150 nan 0.000 0.442 95 T N -0.809 113.415 114.554 -0.551 0.000 2.852 95 T HA -0.004 4.330 4.350 -0.027 0.000 0.256 95 T C 1.994 176.496 174.700 -0.330 0.000 1.038 95 T CA 1.387 63.268 62.100 -0.365 0.000 1.141 95 T CB -0.030 68.697 68.868 -0.236 0.000 0.869 95 T HN 0.512 nan 8.240 nan 0.000 0.439 96 K N 0.017 120.184 120.400 -0.388 0.000 2.056 96 K HA -0.028 4.276 4.320 -0.027 0.000 0.205 96 K C 2.252 178.621 176.600 -0.386 0.000 1.035 96 K CA 0.643 56.674 56.287 -0.427 0.000 0.955 96 K CB -0.060 32.072 32.500 -0.614 0.000 0.769 96 K HN 0.265 nan 8.250 nan 0.000 0.447 97 H N 0.944 119.854 119.070 -0.268 0.000 2.436 97 H HA 0.087 4.624 4.556 -0.031 0.000 0.294 97 H C 0.109 175.325 175.328 -0.187 0.000 1.048 97 H CA 0.919 56.811 56.048 -0.260 0.000 1.353 97 H CB 0.117 29.648 29.762 -0.385 0.000 1.414 97 H HN 0.214 nan 8.280 nan 0.000 0.536 98 K N 0.442 120.741 120.400 -0.168 0.000 3.239 98 K HA -0.114 4.190 4.320 -0.027 0.000 0.270 98 K C -0.943 175.742 176.600 0.142 0.000 1.049 98 K CA 0.047 56.245 56.287 -0.149 0.000 0.769 98 K CB -1.237 31.268 32.500 0.010 0.000 1.305 98 K HN 0.130 nan 8.250 nan 0.000 0.469 99 I N 1.377 122.029 120.570 0.138 0.000 2.291 99 I HA 0.178 4.332 4.170 -0.027 0.000 0.292 99 I C -1.869 174.490 176.117 0.403 0.000 1.064 99 I CA -2.780 58.678 61.300 0.262 0.000 1.269 99 I CB 0.030 38.267 38.000 0.394 0.000 1.418 99 I HN -0.051 nan 8.210 nan 0.000 0.485 100 P HA 0.063 nan 4.420 nan 0.000 0.266 100 P C 1.299 178.645 177.300 0.075 0.000 1.195 100 P CA -0.138 62.948 63.100 -0.023 0.000 0.768 100 P CB 1.023 32.426 31.700 -0.495 0.000 0.838 101 I N 3.057 123.727 120.570 0.167 0.000 2.300 101 I HA -0.314 3.840 4.170 -0.027 0.000 0.252 101 I C 2.102 178.148 176.117 -0.118 0.000 1.119 101 I CA 1.903 63.191 61.300 -0.021 0.000 1.384 101 I CB -0.317 37.630 38.000 -0.089 0.000 1.062 101 I HN 0.306 nan 8.210 nan 0.000 0.426 102 K N -0.401 119.879 120.400 -0.200 0.000 2.103 102 K HA -0.225 4.079 4.320 -0.027 0.000 0.207 102 K C 1.948 178.135 176.600 -0.689 0.000 1.048 102 K CA 1.698 57.735 56.287 -0.417 0.000 0.930 102 K CB -0.361 31.916 32.500 -0.372 0.000 0.716 102 K HN 0.343 nan 8.250 nan 0.000 0.444 103 Y N 0.526 120.534 120.300 -0.487 0.000 2.263 103 Y HA -0.034 4.506 4.550 -0.017 0.000 0.292 103 Y C 1.863 177.723 175.900 -0.066 0.000 1.130 103 Y CA 0.606 58.557 58.100 -0.249 0.000 1.179 103 Y CB -0.572 37.950 38.460 0.104 0.000 0.998 103 Y HN -0.004 nan 8.280 nan 0.000 0.532 104 L N -0.127 121.172 121.223 0.126 0.000 2.083 104 L HA -0.201 4.123 4.340 -0.027 0.000 0.209 104 L C 2.465 179.390 176.870 0.092 0.000 1.083 104 L CA 1.729 56.647 54.840 0.128 0.000 0.752 104 L CB -0.484 41.609 42.059 0.055 0.000 0.899 104 L HN 0.212 nan 8.230 nan 0.000 0.433 105 E N 0.403 120.586 120.200 -0.027 0.000 2.072 105 E HA -0.209 4.125 4.350 -0.027 0.000 0.191 105 E C 2.236 178.915 176.600 0.131 0.000 0.985 105 E CA 1.176 57.583 56.400 0.013 0.000 0.801 105 E CB 0.005 29.660 29.700 -0.075 0.000 0.750 105 E HN 0.323 nan 8.360 nan 0.000 0.452 106 F N 1.185 121.149 119.950 0.023 0.000 2.095 106 F HA -0.157 4.372 4.527 0.002 0.000 0.298 106 F C 2.447 178.268 175.800 0.035 0.000 1.104 106 F CA 0.783 58.735 58.000 -0.080 0.000 1.232 106 F CB -0.905 37.876 39.000 -0.365 0.000 0.987 106 F HN 0.107 nan 8.300 nan 0.000 0.475 107 I N -0.865 119.873 120.570 0.279 0.000 2.546 107 I HA -0.243 3.911 4.170 -0.027 0.000 0.255 107 I C 2.226 178.448 176.117 0.174 0.000 1.163 107 I CA 0.801 62.224 61.300 0.205 0.000 1.457 107 I CB -0.213 37.907 38.000 0.201 0.000 1.092 107 I HN 0.013 nan 8.210 nan 0.000 0.434 108 S N 0.748 116.556 115.700 0.181 0.000 2.356 108 S HA -0.207 4.247 4.470 -0.027 0.000 0.223 108 S C 1.526 176.232 174.600 0.177 0.000 1.032 108 S CA 1.651 59.949 58.200 0.163 0.000 1.005 108 S CB -0.367 62.931 63.200 0.163 0.000 0.867 108 S HN 0.510 nan 8.310 nan 0.000 0.449 109 D N 1.760 122.279 120.400 0.198 0.000 2.117 109 D HA -0.020 4.604 4.640 -0.027 0.000 0.197 109 D C 2.101 178.531 176.300 0.217 0.000 0.987 109 D CA 1.241 55.368 54.000 0.212 0.000 0.829 109 D CB -0.490 40.445 40.800 0.225 0.000 0.961 109 D HN 0.398 nan 8.370 nan 0.000 0.460 110 A N 0.419 123.353 122.820 0.190 0.000 1.930 110 A HA -0.107 4.197 4.320 -0.027 0.000 0.217 110 A C 2.339 180.027 177.584 0.174 0.000 1.175 110 A CA 0.781 52.914 52.037 0.161 0.000 0.627 110 A CB -0.601 18.458 19.000 0.098 0.000 0.815 110 A HN 0.197 nan 8.150 nan 0.000 0.443 111 I N -0.076 120.587 120.570 0.155 0.000 2.286 111 I HA -0.193 3.961 4.170 -0.027 0.000 0.245 111 I C 2.129 178.331 176.117 0.143 0.000 1.104 111 I CA 0.639 62.019 61.300 0.133 0.000 1.397 111 I CB -0.206 37.868 38.000 0.124 0.000 1.072 111 I HN 0.237 nan 8.210 nan 0.000 0.417 112 I N 0.449 121.145 120.570 0.210 0.000 2.142 112 I HA -0.340 3.814 4.170 -0.027 0.000 0.240 112 I C 2.633 178.965 176.117 0.358 0.000 1.078 112 I CA 1.974 63.456 61.300 0.303 0.000 1.343 112 I CB -1.604 36.597 38.000 0.336 0.000 1.046 112 I HN 0.340 nan 8.210 nan 0.000 0.405 113 H N 1.077 120.287 119.070 0.234 0.000 2.289 113 H HA -0.152 4.388 4.556 -0.027 0.000 0.296 113 H C 2.194 177.621 175.328 0.165 0.000 1.091 113 H CA 2.467 58.638 56.048 0.205 0.000 1.274 113 H CB -0.107 29.727 29.762 0.121 0.000 1.364 113 H HN 0.044 nan 8.280 nan 0.000 0.490 114 V N 0.701 120.709 119.914 0.155 0.000 2.407 114 V HA -0.256 3.848 4.120 -0.027 0.000 0.248 114 V C 2.684 178.777 176.094 -0.001 0.000 1.055 114 V CA 1.808 64.139 62.300 0.052 0.000 1.049 114 V CB -0.655 31.209 31.823 0.069 0.000 0.662 114 V HN 0.413 nan 8.190 nan 0.000 0.455 115 L N -0.865 120.332 121.223 -0.043 0.000 2.042 115 L HA -0.212 4.112 4.340 -0.027 0.000 0.210 115 L C 2.675 179.484 176.870 -0.101 0.000 1.076 115 L CA 1.735 56.428 54.840 -0.244 0.000 0.749 115 L CB -1.005 40.452 42.059 -1.003 0.000 0.893 115 L HN 0.420 nan 8.230 nan 0.000 0.432 116 H N -1.167 117.969 119.070 0.111 0.000 2.357 116 H HA -0.129 4.410 4.556 -0.028 0.000 0.301 116 H C 2.624 177.941 175.328 -0.020 0.000 1.082 116 H CA 1.788 57.929 56.048 0.155 0.000 1.342 116 H CB 0.012 29.837 29.762 0.104 0.000 1.389 116 H HN 0.301 nan 8.280 nan 0.000 0.511 117 S N 0.571 116.238 115.700 -0.055 0.000 2.371 117 S HA -0.075 4.379 4.470 -0.027 0.000 0.224 117 S C 1.819 176.335 174.600 -0.141 0.000 1.029 117 S CA 0.886 59.004 58.200 -0.138 0.000 0.978 117 S CB 0.114 63.178 63.200 -0.228 0.000 0.833 117 S HN 0.314 nan 8.310 nan 0.000 0.466 118 K N -0.247 120.029 120.400 -0.208 0.000 2.426 118 K HA 0.108 4.412 4.320 -0.027 0.000 0.193 118 K C -0.113 176.016 176.600 -0.786 0.000 1.028 118 K CA 0.387 56.380 56.287 -0.490 0.000 1.047 118 K CB 0.124 32.245 32.500 -0.631 0.000 0.821 118 K HN 0.535 nan 8.250 nan 0.000 0.513 119 H N -0.292 118.750 119.070 -0.047 0.000 2.947 119 H HA 0.192 4.732 4.556 -0.027 0.000 0.222 119 H C -2.781 172.579 175.328 0.053 0.000 1.414 119 H CA -1.963 54.080 56.048 -0.008 0.000 1.224 119 H CB 0.531 30.271 29.762 -0.037 0.000 2.100 119 H HN -0.034 nan 8.280 nan 0.000 0.524 120 P HA 0.058 nan 4.420 nan 0.000 0.267 120 P C 1.197 178.564 177.300 0.112 0.000 1.205 120 P CA 0.816 63.980 63.100 0.106 0.000 0.765 120 P CB 0.621 32.345 31.700 0.040 0.000 0.828 121 G N 2.907 111.787 108.800 0.133 0.000 2.296 121 G HA2 -0.272 3.672 3.960 -0.027 0.000 0.282 121 G HA3 -0.272 3.672 3.960 -0.027 0.000 0.282 121 G C 0.544 175.505 174.900 0.102 0.000 1.014 121 G CA 0.715 45.876 45.100 0.102 0.000 0.812 121 G HN 0.615 nan 8.290 nan 0.000 0.508 122 D N -1.754 118.734 120.400 0.146 0.000 2.525 122 D HA 0.236 4.860 4.640 -0.027 0.000 0.231 122 D C -0.060 176.350 176.300 0.182 0.000 1.216 122 D CA -0.430 53.652 54.000 0.137 0.000 0.813 122 D CB 0.165 41.056 40.800 0.152 0.000 1.108 122 D HN 0.242 nan 8.370 nan 0.000 0.524 123 F N 1.024 120.969 119.950 -0.007 0.000 2.824 123 F HA 0.666 5.175 4.527 -0.029 0.000 0.375 123 F C 0.097 175.873 175.800 -0.039 0.000 1.190 123 F CA -0.878 57.074 58.000 -0.081 0.000 1.180 123 F CB 0.684 39.570 39.000 -0.190 0.000 1.477 123 F HN -0.113 nan 8.300 nan 0.000 0.542 124 G N 1.948 110.652 108.800 -0.160 0.000 2.557 124 G HA2 0.449 4.393 3.960 -0.027 0.000 0.292 124 G HA3 0.449 4.393 3.960 -0.027 0.000 0.292 124 G C 0.864 175.629 174.900 -0.225 0.000 1.237 124 G CA -0.239 44.782 45.100 -0.132 0.000 0.978 124 G HN 0.857 nan 8.290 nan 0.000 0.498 125 A N 0.120 122.868 122.820 -0.120 0.000 1.915 125 A HA -0.217 4.087 4.320 -0.027 0.000 0.220 125 A C 2.068 179.571 177.584 -0.135 0.000 1.198 125 A CA 2.678 54.649 52.037 -0.110 0.000 0.647 125 A CB -0.670 18.293 19.000 -0.061 0.000 0.825 125 A HN 0.741 nan 8.150 nan 0.000 0.456 126 D N -0.191 120.144 120.400 -0.109 0.000 2.123 126 D HA 0.054 4.678 4.640 -0.027 0.000 0.200 126 D C 1.932 178.172 176.300 -0.100 0.000 0.976 126 D CA 1.482 55.430 54.000 -0.086 0.000 0.831 126 D CB -0.816 39.953 40.800 -0.052 0.000 0.974 126 D HN 0.421 nan 8.370 nan 0.000 0.469 127 A N 0.920 123.665 122.820 -0.125 0.000 1.897 127 A HA -0.204 4.100 4.320 -0.027 0.000 0.215 127 A C 2.376 179.869 177.584 -0.152 0.000 1.181 127 A CA 1.989 53.983 52.037 -0.071 0.000 0.620 127 A CB -0.897 18.125 19.000 0.037 0.000 0.821 127 A HN 0.421 nan 8.150 nan 0.000 0.443 128 Q N -0.203 119.259 119.800 -0.563 0.000 2.084 128 Q HA -0.040 4.284 4.340 -0.027 0.000 0.202 128 Q C 1.925 177.842 176.000 -0.140 0.000 0.978 128 Q CA 2.102 57.561 55.803 -0.574 0.000 0.844 128 Q CB -0.840 27.460 28.738 -0.730 0.000 0.898 128 Q HN 0.413 nan 8.270 nan 0.000 0.426 129 G N 0.591 109.318 108.800 -0.122 0.000 2.446 129 G HA2 -0.281 3.663 3.960 -0.027 0.000 0.217 129 G HA3 -0.281 3.663 3.960 -0.027 0.000 0.217 129 G C 1.554 176.417 174.900 -0.061 0.000 1.168 129 G CA 1.040 46.100 45.100 -0.066 0.000 0.771 129 G HN 0.564 nan 8.290 nan 0.000 0.551 130 A N 0.051 122.829 122.820 -0.070 0.000 1.902 130 A HA 0.042 4.346 4.320 -0.027 0.000 0.217 130 A C 2.323 179.871 177.584 -0.060 0.000 1.181 130 A CA 2.244 54.221 52.037 -0.101 0.000 0.623 130 A CB -0.351 18.590 19.000 -0.100 0.000 0.818 130 A HN 0.407 nan 8.150 nan 0.000 0.443 131 M N 0.048 119.681 119.600 0.054 0.000 2.099 131 M HA -0.084 4.380 4.480 -0.027 0.000 0.262 131 M C 2.012 178.365 176.300 0.090 0.000 1.067 131 M CA 2.493 57.865 55.300 0.121 0.000 1.124 131 M CB -1.066 31.703 32.600 0.283 0.000 1.353 131 M HN 0.362 nan 8.290 nan 0.000 0.410 132 T N 0.655 115.264 114.554 0.092 0.000 2.665 132 T HA -0.219 4.115 4.350 -0.027 0.000 0.268 132 T C 1.854 176.570 174.700 0.026 0.000 1.035 132 T CA 2.005 64.148 62.100 0.072 0.000 1.151 132 T CB -0.325 68.581 68.868 0.064 0.000 0.862 132 T HN 0.444 nan 8.240 nan 0.000 0.438 133 K N 0.837 121.217 120.400 -0.032 0.000 2.097 133 K HA 0.045 4.349 4.320 -0.027 0.000 0.206 133 K C 2.697 179.248 176.600 -0.081 0.000 1.049 133 K CA 1.093 57.334 56.287 -0.077 0.000 0.933 133 K CB -0.295 32.111 32.500 -0.156 0.000 0.717 133 K HN 0.311 nan 8.250 nan 0.000 0.442 134 A N 1.289 124.045 122.820 -0.106 0.000 1.902 134 A HA -0.136 4.168 4.320 -0.027 0.000 0.217 134 A C 2.072 179.731 177.584 0.125 0.000 1.181 134 A CA 1.275 53.299 52.037 -0.022 0.000 0.623 134 A CB -0.559 18.452 19.000 0.019 0.000 0.818 134 A HN 0.159 nan 8.150 nan 0.000 0.443 135 L N -1.001 120.281 121.223 0.100 0.000 2.109 135 L HA -0.155 4.169 4.340 -0.027 0.000 0.207 135 L C 2.517 179.504 176.870 0.196 0.000 1.086 135 L CA 1.361 56.290 54.840 0.149 0.000 0.760 135 L CB -0.648 41.480 42.059 0.115 0.000 0.910 135 L HN 0.436 nan 8.230 nan 0.000 0.437 136 E N 0.257 120.527 120.200 0.117 0.000 2.097 136 E HA -0.284 4.050 4.350 -0.027 0.000 0.196 136 E C 2.112 178.765 176.600 0.090 0.000 1.000 136 E CA 1.373 57.823 56.400 0.083 0.000 0.804 136 E CB -0.181 29.543 29.700 0.041 0.000 0.740 136 E HN 0.246 nan 8.360 nan 0.000 0.454 137 L N 0.408 121.705 121.223 0.123 0.000 2.056 137 L HA -0.138 4.186 4.340 -0.027 0.000 0.207 137 L C 2.083 179.085 176.870 0.219 0.000 1.078 137 L CA 1.456 56.394 54.840 0.163 0.000 0.749 137 L CB -0.533 41.651 42.059 0.208 0.000 0.901 137 L HN 0.097 nan 8.230 nan 0.000 0.433 138 F N 0.539 120.546 119.950 0.095 0.000 2.043 138 F HA -0.301 4.231 4.527 0.008 0.000 0.297 138 F C 2.720 178.470 175.800 -0.083 0.000 1.121 138 F CA 2.278 60.265 58.000 -0.021 0.000 1.199 138 F CB -0.456 38.523 39.000 -0.035 0.000 0.968 138 F HN 0.022 nan 8.300 nan 0.000 0.478 139 R N 0.113 120.536 120.500 -0.128 0.000 2.073 139 R HA -0.219 4.105 4.340 -0.027 0.000 0.234 139 R C 2.214 178.371 176.300 -0.238 0.000 1.134 139 R CA 1.744 57.693 56.100 -0.253 0.000 0.952 139 R CB -0.682 29.596 30.300 -0.037 0.000 0.850 139 R HN 0.394 nan 8.270 nan 0.000 0.433 140 N N 0.477 119.111 118.700 -0.110 0.000 2.061 140 N HA -0.188 4.536 4.740 -0.027 0.000 0.193 140 N C 1.071 176.515 175.510 -0.109 0.000 1.030 140 N CA 2.063 55.063 53.050 -0.084 0.000 0.856 140 N CB -0.169 38.306 38.487 -0.019 0.000 1.023 140 N HN 0.173 nan 8.380 nan 0.000 0.424 141 D N -0.394 119.942 120.400 -0.107 0.000 2.178 141 D HA -0.049 4.575 4.640 -0.027 0.000 0.202 141 D C 1.921 178.090 176.300 -0.219 0.000 0.974 141 D CA 0.640 54.578 54.000 -0.102 0.000 0.841 141 D CB -0.131 40.675 40.800 0.009 0.000 0.953 141 D HN 0.420 nan 8.370 nan 0.000 0.478 142 I N 1.047 121.376 120.570 -0.402 0.000 2.286 142 I HA -0.189 3.965 4.170 -0.027 0.000 0.245 142 I C 2.455 178.295 176.117 -0.461 0.000 1.104 142 I CA 0.812 61.809 61.300 -0.504 0.000 1.397 142 I CB -0.171 37.349 38.000 -0.799 0.000 1.072 142 I HN -0.097 nan 8.210 nan 0.000 0.417 143 A N 0.848 123.434 122.820 -0.391 0.000 1.917 143 A HA -0.259 4.045 4.320 -0.027 0.000 0.219 143 A C 2.538 180.092 177.584 -0.050 0.000 1.182 143 A CA 2.141 54.044 52.037 -0.224 0.000 0.633 143 A CB -0.971 17.941 19.000 -0.148 0.000 0.819 143 A HN 0.440 nan 8.150 nan 0.000 0.448 144 A N -0.254 122.533 122.820 -0.056 0.000 1.877 144 A HA -0.172 4.132 4.320 -0.027 0.000 0.216 144 A C 2.103 179.711 177.584 0.040 0.000 1.186 144 A CA 1.832 53.868 52.037 -0.003 0.000 0.620 144 A CB -0.390 18.602 19.000 -0.012 0.000 0.822 144 A HN 0.413 nan 8.150 nan 0.000 0.443 145 K N -1.098 119.327 120.400 0.042 0.000 2.097 145 K HA -0.144 4.160 4.320 -0.027 0.000 0.206 145 K C 1.846 178.565 176.600 0.198 0.000 1.049 145 K CA 1.336 57.677 56.287 0.089 0.000 0.933 145 K CB -0.649 31.889 32.500 0.064 0.000 0.717 145 K HN 0.588 nan 8.250 nan 0.000 0.442 146 Y N 1.787 122.090 120.300 0.006 0.000 2.128 146 Y HA -0.190 4.337 4.550 -0.037 0.000 0.284 146 Y C 2.575 178.515 175.900 0.067 0.000 1.154 146 Y CA 1.078 59.220 58.100 0.071 0.000 1.149 146 Y CB -0.560 37.962 38.460 0.104 0.000 0.976 146 Y HN 0.097 nan 8.280 nan 0.000 0.505 147 K N 0.604 121.121 120.400 0.195 0.000 2.057 147 K HA -0.250 4.054 4.320 -0.027 0.000 0.207 147 K C 2.178 178.818 176.600 0.067 0.000 1.049 147 K CA 1.726 58.073 56.287 0.100 0.000 0.931 147 K CB -0.233 32.303 32.500 0.061 0.000 0.714 147 K HN 0.417 nan 8.250 nan 0.000 0.440 148 E N 0.702 120.940 120.200 0.064 0.000 2.070 148 E HA -0.234 4.100 4.350 -0.027 0.000 0.197 148 E C 1.727 178.348 176.600 0.035 0.000 1.004 148 E CA 1.611 58.036 56.400 0.041 0.000 0.805 148 E CB -0.169 29.554 29.700 0.038 0.000 0.744 148 E HN 0.407 nan 8.360 nan 0.000 0.451 149 L N -0.197 121.053 121.223 0.045 0.000 2.610 149 L HA 0.143 4.467 4.340 -0.027 0.000 0.232 149 L C 1.514 178.401 176.870 0.029 0.000 1.149 149 L CA 0.406 55.258 54.840 0.020 0.000 0.872 149 L CB -0.035 42.018 42.059 -0.011 0.000 0.992 149 L HN 0.509 nan 8.230 nan 0.000 0.447 150 G N 0.154 108.980 108.800 0.042 0.000 2.168 150 G HA2 -0.359 3.585 3.960 -0.027 0.000 0.257 150 G HA3 -0.359 3.585 3.960 -0.027 0.000 0.257 150 G C 0.163 175.089 174.900 0.044 0.000 0.997 150 G CA -0.161 44.958 45.100 0.031 0.000 0.708 150 G HN 0.238 nan 8.290 nan 0.000 0.520 151 F N 1.604 121.479 119.950 -0.125 0.000 2.502 151 F HA 0.545 5.041 4.527 -0.052 0.000 0.371 151 F C 0.952 176.675 175.800 -0.129 0.000 1.083 151 F CA 0.016 57.890 58.000 -0.210 0.000 1.174 151 F CB 0.325 39.029 39.000 -0.492 0.000 1.096 151 F HN 0.548 nan 8.300 nan 0.000 0.545 152 Q N 0.000 119.402 119.800 -0.663 0.000 2.315 152 Q HA 0.000 4.324 4.340 -0.027 0.000 0.214 152 Q CA 0.000 55.542 55.803 -0.436 0.000 1.022 152 Q CB 0.000 28.461 28.738 -0.462 0.000 1.108 152 Q HN 0.000 nan 8.270 nan 0.000 0.481