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 1gjn_1_A 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 FQG 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 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.855 174.900 -0.075 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 2 L N 1.269 122.404 121.223 -0.147 0.000 2.343 2 L HA 0.625 4.968 4.340 0.005 0.000 0.275 2 L C 1.342 178.114 176.870 -0.164 0.000 1.056 2 L CA -0.379 54.235 54.840 -0.378 0.000 0.804 2 L CB 1.655 43.020 42.059 -1.157 0.000 1.203 2 L HN 0.809 nan 8.230 nan 0.000 0.440 3 S N -0.182 115.438 115.700 -0.134 0.000 2.624 3 S HA 0.162 4.635 4.470 0.005 0.000 0.263 3 S C 0.623 175.274 174.600 0.086 0.000 1.287 3 S CA -0.610 57.590 58.200 -0.001 0.000 0.990 3 S CB 0.656 63.846 63.200 -0.018 0.000 0.950 3 S HN 0.617 nan 8.310 nan 0.000 0.561 4 D N 1.604 122.091 120.400 0.144 0.000 2.117 4 D HA -0.050 4.593 4.640 0.005 0.000 0.197 4 D C 2.081 178.467 176.300 0.144 0.000 0.987 4 D CA 1.662 55.779 54.000 0.196 0.000 0.829 4 D CB -1.000 39.875 40.800 0.126 0.000 0.961 4 D HN 0.787 nan 8.370 nan 0.000 0.460 5 G N 0.980 109.822 108.800 0.071 0.000 2.418 5 G HA2 -0.265 3.698 3.960 0.005 0.000 0.217 5 G HA3 -0.265 3.698 3.960 0.005 0.000 0.217 5 G C 1.555 176.470 174.900 0.024 0.000 1.158 5 G CA 0.549 45.675 45.100 0.044 0.000 0.771 5 G HN 0.300 nan 8.290 nan 0.000 0.545 6 E N -0.481 119.697 120.200 -0.038 0.000 2.072 6 E HA -0.118 4.235 4.350 0.005 0.000 0.191 6 E C 2.195 178.731 176.600 -0.108 0.000 0.985 6 E CA 0.678 57.002 56.400 -0.126 0.000 0.801 6 E CB -0.204 29.343 29.700 -0.256 0.000 0.750 6 E HN 0.708 nan 8.360 nan 0.000 0.452 7 W N 1.550 122.852 121.300 0.003 0.000 2.363 7 W HA -0.184 4.480 4.660 0.005 0.000 0.296 7 W C 2.594 179.118 176.519 0.009 0.000 1.212 7 W CA 0.946 58.291 57.345 -0.000 0.000 1.260 7 W CB 0.010 29.465 29.460 -0.007 0.000 1.131 7 W HN 0.163 nan 8.180 nan 0.000 0.530 8 Q N 0.017 119.959 119.800 0.237 0.000 2.124 8 Q HA -0.259 4.084 4.340 0.005 0.000 0.202 8 Q C 2.273 178.346 176.000 0.121 0.000 0.977 8 Q CA 1.299 57.193 55.803 0.153 0.000 0.850 8 Q CB -0.197 28.603 28.738 0.104 0.000 0.901 8 Q HN 0.196 nan 8.270 nan 0.000 0.429 9 Q N -0.254 119.600 119.800 0.091 0.000 2.084 9 Q HA -0.122 4.222 4.340 0.005 0.000 0.202 9 Q C 2.254 178.319 176.000 0.108 0.000 0.978 9 Q CA 1.367 57.215 55.803 0.074 0.000 0.844 9 Q CB -0.304 28.455 28.738 0.034 0.000 0.898 9 Q HN 0.315 nan 8.270 nan 0.000 0.426 10 V N 1.359 121.345 119.914 0.120 0.000 2.287 10 V HA -0.268 3.855 4.120 0.005 0.000 0.248 10 V C 2.411 178.630 176.094 0.209 0.000 1.053 10 V CA 1.603 64.000 62.300 0.161 0.000 1.027 10 V CB -0.623 31.313 31.823 0.188 0.000 0.646 10 V HN 0.303 nan 8.190 nan 0.000 0.447 11 L N 0.065 121.414 121.223 0.210 0.000 2.291 11 L HA -0.102 4.242 4.340 0.005 0.000 0.214 11 L C 2.328 179.299 176.870 0.169 0.000 1.120 11 L CA 1.460 56.419 54.840 0.197 0.000 0.799 11 L CB -0.701 41.445 42.059 0.144 0.000 0.925 11 L HN 0.443 nan 8.230 nan 0.000 0.446 12 N N 0.197 118.970 118.700 0.122 0.000 2.171 12 N HA -0.140 4.603 4.740 0.005 0.000 0.184 12 N C 1.754 177.289 175.510 0.041 0.000 1.021 12 N CA 1.052 54.145 53.050 0.071 0.000 0.854 12 N CB -0.012 38.509 38.487 0.057 0.000 0.994 12 N HN -0.032 nan 8.380 nan 0.000 0.426 13 V N -0.019 119.936 119.914 0.068 0.000 2.332 13 V HA -0.204 3.919 4.120 0.005 0.000 0.248 13 V C 1.971 178.032 176.094 -0.054 0.000 1.055 13 V CA 1.494 63.788 62.300 -0.009 0.000 1.038 13 V CB -0.734 31.133 31.823 0.074 0.000 0.651 13 V HN 0.533 nan 8.190 nan 0.000 0.450 14 W N 1.054 122.288 121.300 -0.111 0.000 2.392 14 W HA -0.130 4.534 4.660 0.008 0.000 0.279 14 W C 2.114 178.541 176.519 -0.153 0.000 1.225 14 W CA 1.315 58.579 57.345 -0.135 0.000 1.233 14 W CB -0.293 29.122 29.460 -0.075 0.000 1.122 14 W HN 0.394 nan 8.180 nan 0.000 0.561 15 G N 0.839 109.596 108.800 -0.072 0.000 2.432 15 G HA2 -0.291 3.672 3.960 0.005 0.000 0.219 15 G HA3 -0.291 3.672 3.960 0.005 0.000 0.219 15 G C 1.562 176.301 174.900 -0.268 0.000 1.135 15 G CA 0.865 45.883 45.100 -0.137 0.000 0.767 15 G HN 0.255 nan 8.290 nan 0.000 0.550 16 K N -0.017 120.177 120.400 -0.343 0.000 2.057 16 K HA 0.021 4.344 4.320 0.005 0.000 0.206 16 K C 2.530 178.795 176.600 -0.559 0.000 1.050 16 K CA 0.949 56.990 56.287 -0.410 0.000 0.935 16 K CB -0.248 31.860 32.500 -0.653 0.000 0.715 16 K HN 0.213 nan 8.250 nan 0.000 0.439 17 V N 2.120 121.501 119.914 -0.889 0.000 2.343 17 V HA -0.217 3.906 4.120 0.005 0.000 0.247 17 V C 1.864 177.416 176.094 -0.903 0.000 1.051 17 V CA 1.755 63.244 62.300 -1.352 0.000 1.036 17 V CB -0.460 30.366 31.823 -1.661 0.000 0.654 17 V HN 0.327 nan 8.190 nan 0.000 0.451 18 E N 0.325 120.090 120.200 -0.726 0.000 2.333 18 E HA -0.132 4.221 4.350 0.005 0.000 0.198 18 E C 2.177 178.644 176.600 -0.222 0.000 1.007 18 E CA 0.996 57.159 56.400 -0.395 0.000 0.845 18 E CB -0.242 29.310 29.700 -0.246 0.000 0.766 18 E HN 0.626 nan 8.360 nan 0.000 0.507 19 A N 1.167 123.863 122.820 -0.206 0.000 2.066 19 A HA -0.110 4.213 4.320 0.005 0.000 0.218 19 A C 0.972 178.530 177.584 -0.043 0.000 1.157 19 A CA 0.969 52.952 52.037 -0.090 0.000 0.670 19 A CB 0.341 19.309 19.000 -0.053 0.000 0.804 19 A HN 0.091 nan 8.150 nan 0.000 0.453 20 D N -0.959 119.418 120.400 -0.039 0.000 2.823 20 D HA 0.213 4.856 4.640 0.005 0.000 0.255 20 D C 0.643 176.984 176.300 0.069 0.000 1.257 20 D CA -0.460 53.571 54.000 0.052 0.000 0.803 20 D CB -0.233 40.643 40.800 0.127 0.000 1.384 20 D HN -0.005 nan 8.370 nan 0.000 0.541 21 I N 0.925 121.465 120.570 -0.050 0.000 2.226 21 I HA -0.175 3.998 4.170 0.005 0.000 0.245 21 I C 2.319 178.433 176.117 -0.005 0.000 1.100 21 I CA 1.259 62.513 61.300 -0.077 0.000 1.374 21 I CB -1.124 36.834 38.000 -0.069 0.000 1.057 21 I HN 0.358 nan 8.210 nan 0.000 0.413 22 A N 0.902 123.725 122.820 0.004 0.000 1.877 22 A HA -0.086 4.237 4.320 0.005 0.000 0.216 22 A C 2.512 180.092 177.584 -0.007 0.000 1.186 22 A CA 1.850 53.889 52.037 0.003 0.000 0.620 22 A CB -1.318 17.684 19.000 0.004 0.000 0.822 22 A HN 0.421 nan 8.150 nan 0.000 0.443 23 G N -1.303 107.492 108.800 -0.008 0.000 2.418 23 G HA2 -0.216 3.747 3.960 0.005 0.000 0.217 23 G HA3 -0.216 3.747 3.960 0.005 0.000 0.217 23 G C 1.400 176.235 174.900 -0.108 0.000 1.158 23 G CA 1.304 46.363 45.100 -0.069 0.000 0.771 23 G HN 0.677 nan 8.290 nan 0.000 0.545 24 H N 0.125 119.127 119.070 -0.113 0.000 2.357 24 H HA 0.049 4.608 4.556 0.004 0.000 0.301 24 H C 2.818 178.082 175.328 -0.107 0.000 1.082 24 H CA 1.349 57.322 56.048 -0.125 0.000 1.342 24 H CB -0.312 29.345 29.762 -0.175 0.000 1.389 24 H HN 0.353 nan 8.280 nan 0.000 0.511 25 G N -0.034 108.783 108.800 0.028 0.000 2.421 25 G HA2 -0.310 3.653 3.960 0.005 0.000 0.216 25 G HA3 -0.310 3.653 3.960 0.005 0.000 0.216 25 G C 1.572 176.433 174.900 -0.065 0.000 1.171 25 G CA 0.772 45.864 45.100 -0.014 0.000 0.775 25 G HN 0.433 nan 8.290 nan 0.000 0.543 26 Q N 0.223 119.979 119.800 -0.072 0.000 2.061 26 Q HA -0.150 4.193 4.340 0.005 0.000 0.204 26 Q C 2.365 178.284 176.000 -0.135 0.000 0.984 26 Q CA 1.740 57.478 55.803 -0.110 0.000 0.846 26 Q CB -0.233 28.454 28.738 -0.086 0.000 0.902 26 Q HN 0.625 nan 8.270 nan 0.000 0.421 27 E N -0.403 119.727 120.200 -0.117 0.000 2.106 27 E HA -0.143 4.210 4.350 0.005 0.000 0.192 27 E C 2.121 178.661 176.600 -0.101 0.000 0.984 27 E CA 1.194 57.527 56.400 -0.112 0.000 0.806 27 E CB 0.127 29.751 29.700 -0.126 0.000 0.750 27 E HN 0.212 nan 8.360 nan 0.000 0.458 28 V N 1.463 121.325 119.914 -0.087 0.000 2.295 28 V HA -0.250 3.873 4.120 0.005 0.000 0.246 28 V C 2.276 178.260 176.094 -0.183 0.000 1.049 28 V CA 1.454 63.711 62.300 -0.071 0.000 1.024 28 V CB -0.349 31.461 31.823 -0.022 0.000 0.648 28 V HN 0.268 nan 8.190 nan 0.000 0.447 29 L N -0.833 120.214 121.223 -0.294 0.000 2.093 29 L HA -0.146 4.197 4.340 0.005 0.000 0.208 29 L C 2.321 178.748 176.870 -0.739 0.000 1.085 29 L CA 1.523 55.970 54.840 -0.655 0.000 0.755 29 L CB -0.441 41.187 42.059 -0.717 0.000 0.904 29 L HN 0.272 nan 8.230 nan 0.000 0.435 30 I N -0.469 119.881 120.570 -0.367 0.000 2.315 30 I HA -0.262 3.911 4.170 0.005 0.000 0.248 30 I C 2.781 178.811 176.117 -0.144 0.000 1.117 30 I CA 0.762 61.946 61.300 -0.194 0.000 1.404 30 I CB -0.197 37.735 38.000 -0.114 0.000 1.071 30 I HN 0.216 nan 8.210 nan 0.000 0.419 31 R N 1.407 121.823 120.500 -0.141 0.000 2.081 31 R HA -0.198 4.145 4.340 0.005 0.000 0.235 31 R C 2.132 178.379 176.300 -0.089 0.000 1.131 31 R CA 1.643 57.681 56.100 -0.103 0.000 0.960 31 R CB -0.810 29.459 30.300 -0.053 0.000 0.856 31 R HN 0.252 nan 8.270 nan 0.000 0.436 32 L N -0.389 120.763 121.223 -0.118 0.000 2.017 32 L HA -0.052 4.291 4.340 0.005 0.000 0.208 32 L C 1.812 178.733 176.870 0.084 0.000 1.073 32 L CA 1.803 56.633 54.840 -0.017 0.000 0.745 32 L CB -0.663 41.308 42.059 -0.146 0.000 0.894 32 L HN 0.135 nan 8.230 nan 0.000 0.432 33 F N -0.078 119.854 119.950 -0.029 0.000 2.186 33 F HA -0.109 4.422 4.527 0.006 0.000 0.299 33 F C 2.710 178.456 175.800 -0.090 0.000 1.090 33 F CA 1.408 59.375 58.000 -0.056 0.000 1.307 33 F CB -1.946 36.989 39.000 -0.108 0.000 1.019 33 F HN 0.325 nan 8.300 nan 0.000 0.489 34 T N -2.967 111.633 114.554 0.076 0.000 2.942 34 T HA 0.057 4.410 4.350 0.005 0.000 0.265 34 T C 2.308 176.924 174.700 -0.140 0.000 1.062 34 T CA 1.084 63.164 62.100 -0.033 0.000 1.139 34 T CB -0.942 67.894 68.868 -0.054 0.000 0.883 34 T HN 0.240 nan 8.240 nan 0.000 0.468 35 G N 0.290 108.951 108.800 -0.232 0.000 2.551 35 G HA2 0.035 3.998 3.960 0.005 0.000 0.216 35 G HA3 0.035 3.998 3.960 0.005 0.000 0.216 35 G C 0.561 174.936 174.900 -0.876 0.000 1.137 35 G CA 0.019 44.798 45.100 -0.535 0.000 0.798 35 G HN 0.673 nan 8.290 nan 0.000 0.536 36 H N -0.395 118.557 119.070 -0.196 0.000 2.538 36 H HA 0.200 4.759 4.556 0.005 0.000 0.239 36 H C -2.091 173.188 175.328 -0.081 0.000 1.401 36 H CA -1.345 54.561 56.048 -0.237 0.000 1.499 36 H CB 1.800 31.268 29.762 -0.490 0.000 1.624 36 H HN 0.077 nan 8.280 nan 0.000 0.524 37 P HA -0.228 nan 4.420 nan 0.000 0.218 37 P C 1.800 179.123 177.300 0.039 0.000 1.146 37 P CA 1.274 64.387 63.100 0.021 0.000 0.813 37 P CB 0.400 32.095 31.700 -0.009 0.000 0.778 38 E N -0.201 120.032 120.200 0.055 0.000 2.265 38 E HA -0.178 4.175 4.350 0.005 0.000 0.196 38 E C 1.422 178.059 176.600 0.062 0.000 0.996 38 E CA 2.018 58.470 56.400 0.086 0.000 0.832 38 E CB -1.582 28.213 29.700 0.159 0.000 0.756 38 E HN 0.334 nan 8.360 nan 0.000 0.491 39 T N -0.444 114.102 114.554 -0.013 0.000 2.904 39 T HA -0.082 4.271 4.350 0.005 0.000 0.267 39 T C 2.003 176.887 174.700 0.308 0.000 1.059 39 T CA 0.830 62.970 62.100 0.066 0.000 1.137 39 T CB -0.389 68.557 68.868 0.130 0.000 0.879 39 T HN 0.125 nan 8.240 nan 0.000 0.467 40 L N 1.361 122.636 121.223 0.086 0.000 2.131 40 L HA 0.009 4.353 4.340 0.005 0.000 0.210 40 L C 2.335 179.217 176.870 0.020 0.000 1.092 40 L CA 1.696 56.375 54.840 -0.268 0.000 0.759 40 L CB -0.637 41.151 42.059 -0.451 0.000 0.903 40 L HN 0.104 nan 8.230 nan 0.000 0.435 41 E N -0.200 120.045 120.200 0.075 0.000 2.338 41 E HA -0.145 4.208 4.350 0.005 0.000 0.197 41 E C 1.814 178.489 176.600 0.124 0.000 1.007 41 E CA 0.494 56.948 56.400 0.091 0.000 0.849 41 E CB -0.153 29.602 29.700 0.092 0.000 0.774 41 E HN 0.460 nan 8.360 nan 0.000 0.506 42 K N -0.169 120.338 120.400 0.178 0.000 2.432 42 K HA 0.042 4.365 4.320 0.005 0.000 0.196 42 K C 0.127 176.664 176.600 -0.104 0.000 1.038 42 K CA 0.135 56.463 56.287 0.069 0.000 0.986 42 K CB 0.003 32.561 32.500 0.096 0.000 0.782 42 K HN 0.072 nan 8.250 nan 0.000 0.485 43 F N 1.662 121.633 119.950 0.036 0.000 2.293 43 F HA 0.164 4.695 4.527 0.006 0.000 0.370 43 F C 1.053 176.798 175.800 -0.092 0.000 1.090 43 F CA -0.711 57.267 58.000 -0.036 0.000 1.133 43 F CB 1.067 40.111 39.000 0.073 0.000 1.360 43 F HN -0.134 nan 8.300 nan 0.000 0.489 44 D N 1.831 122.251 120.400 0.033 0.000 2.182 44 D HA -0.190 4.453 4.640 0.005 0.000 0.201 44 D C 1.952 178.242 176.300 -0.016 0.000 0.986 44 D CA 1.299 55.305 54.000 0.009 0.000 0.847 44 D CB 0.109 40.900 40.800 -0.014 0.000 0.942 44 D HN 0.568 nan 8.370 nan 0.000 0.467 45 K N -0.412 119.910 120.400 -0.130 0.000 2.487 45 K HA -0.004 4.319 4.320 0.005 0.000 0.192 45 K C 0.747 177.180 176.600 -0.277 0.000 1.027 45 K CA 0.505 56.641 56.287 -0.251 0.000 1.054 45 K CB 0.048 32.288 32.500 -0.432 0.000 0.824 45 K HN 0.012 nan 8.250 nan 0.000 0.510 46 F N 1.234 121.223 119.950 0.065 0.000 2.706 46 F HA 0.358 4.889 4.527 0.007 0.000 0.313 46 F C 1.328 176.953 175.800 -0.291 0.000 1.096 46 F CA -0.825 57.069 58.000 -0.178 0.000 1.219 46 F CB 0.514 39.279 39.000 -0.391 0.000 1.051 46 F HN -0.144 nan 8.300 nan 0.000 0.568 47 K N 0.365 120.783 120.400 0.030 0.000 2.211 47 K HA -0.188 4.135 4.320 0.005 0.000 0.204 47 K C 1.965 178.549 176.600 -0.028 0.000 1.047 47 K CA 1.545 57.823 56.287 -0.014 0.000 0.935 47 K CB -0.364 32.158 32.500 0.036 0.000 0.728 47 K HN 0.448 nan 8.250 nan 0.000 0.452 48 H N 0.085 119.161 119.070 0.010 0.000 2.546 48 H HA -0.003 4.556 4.556 0.005 0.000 0.277 48 H C 0.409 175.745 175.328 0.013 0.000 1.004 48 H CA 0.267 56.322 56.048 0.011 0.000 1.231 48 H CB -0.449 29.323 29.762 0.017 0.000 1.382 48 H HN 0.079 nan 8.280 nan 0.000 0.580 49 L N 2.811 123.686 121.223 -0.581 0.000 2.448 49 L HA 0.042 4.385 4.340 0.005 0.000 0.278 49 L C 0.857 177.621 176.870 -0.176 0.000 1.201 49 L CA -0.277 54.337 54.840 -0.377 0.000 1.036 49 L CB 0.488 42.322 42.059 -0.375 0.000 1.325 49 L HN 0.013 nan 8.230 nan 0.000 0.441 50 K N 0.579 120.925 120.400 -0.090 0.000 2.366 50 K HA 0.048 4.371 4.320 0.005 0.000 0.198 50 K C 0.888 177.461 176.600 -0.045 0.000 1.044 50 K CA 0.377 56.633 56.287 -0.051 0.000 0.973 50 K CB -0.068 32.422 32.500 -0.016 0.000 0.767 50 K HN 0.637 nan 8.250 nan 0.000 0.475 51 T N -3.581 110.945 114.554 -0.046 0.000 2.883 51 T HA 0.260 4.613 4.350 0.005 0.000 0.296 51 T C 0.816 175.493 174.700 -0.039 0.000 1.117 51 T CA -0.882 61.197 62.100 -0.035 0.000 1.006 51 T CB 2.479 71.334 68.868 -0.022 0.000 1.191 51 T HN 0.015 nan 8.240 nan 0.000 0.508 52 E N 0.325 120.505 120.200 -0.033 0.000 2.204 52 E HA -0.050 4.303 4.350 0.005 0.000 0.194 52 E C 2.080 178.661 176.600 -0.030 0.000 0.989 52 E CA 1.079 57.460 56.400 -0.032 0.000 0.824 52 E CB -0.387 29.294 29.700 -0.032 0.000 0.756 52 E HN 0.751 nan 8.360 nan 0.000 0.477 53 A N 1.132 123.938 122.820 -0.024 0.000 1.898 53 A HA -0.181 4.143 4.320 0.005 0.000 0.216 53 A C 1.877 179.453 177.584 -0.013 0.000 1.181 53 A CA 1.366 53.392 52.037 -0.018 0.000 0.620 53 A CB -0.351 18.642 19.000 -0.012 0.000 0.819 53 A HN 0.290 nan 8.150 nan 0.000 0.442 54 E N -0.535 119.657 120.200 -0.013 0.000 2.106 54 E HA -0.163 4.190 4.350 0.005 0.000 0.192 54 E C 2.058 178.647 176.600 -0.018 0.000 0.984 54 E CA 1.278 57.677 56.400 -0.002 0.000 0.806 54 E CB -0.287 29.410 29.700 -0.004 0.000 0.750 54 E HN 0.656 nan 8.360 nan 0.000 0.458 55 M N 0.699 120.272 119.600 -0.045 0.000 2.086 55 M HA -0.163 4.320 4.480 0.005 0.000 0.261 55 M C 2.145 178.416 176.300 -0.050 0.000 1.067 55 M CA 1.285 56.548 55.300 -0.062 0.000 1.116 55 M CB -0.130 32.441 32.600 -0.048 0.000 1.348 55 M HN -0.103 nan 8.290 nan 0.000 0.407 56 K N 0.294 120.670 120.400 -0.039 0.000 2.147 56 K HA -0.067 4.256 4.320 0.005 0.000 0.205 56 K C 1.825 178.413 176.600 -0.019 0.000 1.049 56 K CA 1.569 57.835 56.287 -0.036 0.000 0.936 56 K CB -0.428 32.052 32.500 -0.033 0.000 0.722 56 K HN 0.341 nan 8.250 nan 0.000 0.446 57 A N 0.925 123.743 122.820 -0.003 0.000 2.251 57 A HA 0.004 4.327 4.320 0.005 0.000 0.209 57 A C 1.080 178.687 177.584 0.037 0.000 1.187 57 A CA 0.068 52.114 52.037 0.015 0.000 0.823 57 A CB 0.027 19.039 19.000 0.021 0.000 0.846 57 A HN 0.136 nan 8.150 nan 0.000 0.486 58 S N 0.486 116.211 115.700 0.041 0.000 2.448 58 S HA 0.197 4.670 4.470 0.005 0.000 0.279 58 S C 0.802 175.451 174.600 0.081 0.000 1.195 58 S CA -0.489 57.765 58.200 0.089 0.000 1.051 58 S CB 0.263 63.527 63.200 0.106 0.000 0.948 58 S HN 0.393 nan 8.310 nan 0.000 0.493 59 E N 3.693 123.951 120.200 0.096 0.000 2.216 59 E HA -0.083 4.270 4.350 0.005 0.000 0.192 59 E C 1.194 177.872 176.600 0.130 0.000 0.988 59 E CA 0.785 57.236 56.400 0.086 0.000 0.834 59 E CB -0.145 29.597 29.700 0.071 0.000 0.772 59 E HN 0.822 nan 8.360 nan 0.000 0.479 60 D N 0.552 121.069 120.400 0.195 0.000 2.183 60 D HA -0.082 4.561 4.640 0.005 0.000 0.203 60 D C 2.033 178.577 176.300 0.406 0.000 0.969 60 D CA 0.322 54.492 54.000 0.282 0.000 0.842 60 D CB 0.049 41.030 40.800 0.302 0.000 0.957 60 D HN 0.098 nan 8.370 nan 0.000 0.484 61 L N 0.146 121.541 121.223 0.286 0.000 2.056 61 L HA -0.126 4.217 4.340 0.005 0.000 0.207 61 L C 1.993 178.871 176.870 0.013 0.000 1.078 61 L CA 1.268 56.062 54.840 -0.078 0.000 0.749 61 L CB -0.123 41.706 42.059 -0.383 0.000 0.901 61 L HN -0.064 nan 8.230 nan 0.000 0.433 62 K N -0.174 120.249 120.400 0.038 0.000 2.057 62 K HA -0.238 4.085 4.320 0.005 0.000 0.206 62 K C 2.149 178.793 176.600 0.073 0.000 1.050 62 K CA 1.569 57.872 56.287 0.027 0.000 0.935 62 K CB -0.148 32.364 32.500 0.020 0.000 0.715 62 K HN 0.257 nan 8.250 nan 0.000 0.439 63 K N 0.532 121.008 120.400 0.127 0.000 2.032 63 K HA -0.251 4.072 4.320 0.005 0.000 0.209 63 K C 2.149 178.856 176.600 0.178 0.000 1.048 63 K CA 1.755 58.128 56.287 0.143 0.000 0.927 63 K CB -0.155 32.445 32.500 0.166 0.000 0.712 63 K HN 0.160 nan 8.250 nan 0.000 0.441 64 H N -0.504 118.682 119.070 0.194 0.000 2.423 64 H HA 0.009 4.568 4.556 0.005 0.000 0.297 64 H C 1.793 177.206 175.328 0.141 0.000 1.075 64 H CA 1.875 58.061 56.048 0.229 0.000 1.342 64 H CB -0.391 29.616 29.762 0.408 0.000 1.395 64 H HN 0.392 nan 8.280 nan 0.000 0.530 65 G N -1.262 107.570 108.800 0.054 0.000 2.422 65 G HA2 -0.257 3.706 3.960 0.005 0.000 0.218 65 G HA3 -0.257 3.706 3.960 0.005 0.000 0.218 65 G C 1.764 176.649 174.900 -0.025 0.000 1.146 65 G CA 1.240 46.326 45.100 -0.023 0.000 0.769 65 G HN 0.435 nan 8.290 nan 0.000 0.547 66 T N 0.696 115.251 114.554 0.000 0.000 2.746 66 T HA -0.096 4.257 4.350 0.005 0.000 0.267 66 T C 2.548 177.249 174.700 0.002 0.000 1.039 66 T CA 1.158 63.265 62.100 0.011 0.000 1.142 66 T CB -0.217 68.668 68.868 0.028 0.000 0.866 66 T HN 0.060 nan 8.240 nan 0.000 0.444 67 V N 1.158 121.051 119.914 -0.034 0.000 2.343 67 V HA -0.147 3.976 4.120 0.005 0.000 0.247 67 V C 2.632 178.690 176.094 -0.060 0.000 1.051 67 V CA 1.332 63.606 62.300 -0.045 0.000 1.036 67 V CB -0.613 31.169 31.823 -0.069 0.000 0.654 67 V HN 0.311 nan 8.190 nan 0.000 0.451 68 V N -0.252 119.578 119.914 -0.140 0.000 2.261 68 V HA -0.245 3.878 4.120 0.005 0.000 0.246 68 V C 2.253 178.368 176.094 0.034 0.000 1.047 68 V CA 2.013 64.285 62.300 -0.046 0.000 1.015 68 V CB -0.499 31.303 31.823 -0.035 0.000 0.642 68 V HN 0.438 nan 8.190 nan 0.000 0.446 69 L N -0.513 120.751 121.223 0.068 0.000 2.217 69 L HA -0.119 4.224 4.340 0.005 0.000 0.211 69 L C 2.561 179.585 176.870 0.256 0.000 1.107 69 L CA 1.498 56.459 54.840 0.202 0.000 0.783 69 L CB -0.930 41.225 42.059 0.160 0.000 0.919 69 L HN 0.375 nan 8.230 nan 0.000 0.442 70 T N 0.113 114.751 114.554 0.140 0.000 2.777 70 T HA -0.128 4.225 4.350 0.005 0.000 0.266 70 T C 2.053 176.795 174.700 0.070 0.000 1.040 70 T CA 1.324 63.501 62.100 0.128 0.000 1.141 70 T CB -0.091 68.823 68.868 0.077 0.000 0.868 70 T HN 0.440 nan 8.240 nan 0.000 0.444 71 A N 1.299 124.143 122.820 0.040 0.000 1.873 71 A HA 0.011 4.334 4.320 0.005 0.000 0.215 71 A C 2.224 179.764 177.584 -0.074 0.000 1.186 71 A CA 1.206 53.248 52.037 0.008 0.000 0.616 71 A CB -0.809 18.216 19.000 0.041 0.000 0.823 71 A HN 0.401 nan 8.150 nan 0.000 0.442 72 L N 0.258 121.406 121.223 -0.125 0.000 2.046 72 L HA -0.022 4.321 4.340 0.005 0.000 0.208 72 L C 2.369 178.913 176.870 -0.543 0.000 1.077 72 L CA 2.337 56.960 54.840 -0.362 0.000 0.747 72 L CB -1.121 40.718 42.059 -0.367 0.000 0.896 72 L HN 0.300 nan 8.230 nan 0.000 0.432 73 G N -1.121 107.387 108.800 -0.486 0.000 2.422 73 G HA2 -0.212 3.752 3.960 0.005 0.000 0.218 73 G HA3 -0.212 3.752 3.960 0.005 0.000 0.218 73 G C 1.521 176.161 174.900 -0.434 0.000 1.146 73 G CA 0.586 45.204 45.100 -0.802 0.000 0.769 73 G HN 0.600 nan 8.290 nan 0.000 0.547 74 G N 0.981 109.662 108.800 -0.198 0.000 2.418 74 G HA2 -0.164 3.800 3.960 0.005 0.000 0.217 74 G HA3 -0.164 3.800 3.960 0.005 0.000 0.217 74 G C 1.768 176.584 174.900 -0.140 0.000 1.158 74 G CA 0.799 45.827 45.100 -0.121 0.000 0.771 74 G HN 0.444 nan 8.290 nan 0.000 0.545 75 I N 0.323 120.798 120.570 -0.160 0.000 2.202 75 I HA -0.112 4.061 4.170 0.005 0.000 0.242 75 I C 2.697 178.742 176.117 -0.120 0.000 1.091 75 I CA 0.662 61.904 61.300 -0.096 0.000 1.368 75 I CB -0.176 37.762 38.000 -0.103 0.000 1.058 75 I HN 0.123 nan 8.210 nan 0.000 0.410 76 L N 0.417 121.472 121.223 -0.279 0.000 2.083 76 L HA -0.214 4.129 4.340 0.005 0.000 0.209 76 L C 2.337 179.045 176.870 -0.271 0.000 1.083 76 L CA 1.414 56.111 54.840 -0.238 0.000 0.752 76 L CB -0.588 41.199 42.059 -0.453 0.000 0.899 76 L HN 0.184 nan 8.230 nan 0.000 0.433 77 K N -0.134 120.098 120.400 -0.280 0.000 2.442 77 K HA -0.101 4.222 4.320 0.005 0.000 0.198 77 K C 1.643 178.096 176.600 -0.244 0.000 1.042 77 K CA 0.541 56.694 56.287 -0.224 0.000 0.958 77 K CB 0.062 32.470 32.500 -0.153 0.000 0.766 77 K HN 0.162 nan 8.250 nan 0.000 0.474 78 K N 0.861 121.117 120.400 -0.240 0.000 2.459 78 K HA 0.015 4.338 4.320 0.005 0.000 0.193 78 K C 0.010 176.348 176.600 -0.436 0.000 1.030 78 K CA 0.290 56.447 56.287 -0.217 0.000 1.026 78 K CB 0.162 32.615 32.500 -0.078 0.000 0.809 78 K HN 0.073 nan 8.250 nan 0.000 0.504 79 K N 0.048 119.931 120.400 -0.862 0.000 3.148 79 K HA -0.255 4.068 4.320 0.005 0.000 0.267 79 K C 0.687 176.558 176.600 -1.216 0.000 0.996 79 K CA 0.269 55.386 56.287 -1.949 0.000 0.737 79 K CB -1.892 29.619 32.500 -1.648 0.000 1.308 79 K HN 0.505 nan 8.250 nan 0.000 0.470 80 G N -0.143 108.256 108.800 -0.668 0.000 2.268 80 G HA2 -0.308 3.655 3.960 0.005 0.000 0.240 80 G HA3 -0.308 3.655 3.960 0.005 0.000 0.240 80 G C -0.058 174.294 174.900 -0.913 0.000 1.010 80 G CA 0.259 44.985 45.100 -0.623 0.000 0.618 80 G HN 0.553 nan 8.290 nan 0.000 0.516 81 H N 1.548 120.367 119.070 -0.418 0.000 2.640 81 H HA 0.272 4.831 4.556 0.005 0.000 0.220 81 H C 1.223 176.451 175.328 -0.167 0.000 1.852 81 H CA 0.747 56.638 56.048 -0.262 0.000 1.275 81 H CB -0.818 28.833 29.762 -0.185 0.000 1.675 81 H HN 0.862 nan 8.280 nan 0.000 0.523 82 H N -0.804 118.270 119.070 0.006 0.000 2.581 82 H HA 0.106 4.665 4.556 0.005 0.000 0.275 82 H C 1.265 176.605 175.328 0.020 0.000 1.126 82 H CA -0.120 55.932 56.048 0.006 0.000 1.097 82 H CB 0.724 30.487 29.762 0.001 0.000 1.626 82 H HN 0.215 nan 8.280 nan 0.000 0.565 83 E N 2.731 123.066 120.200 0.224 0.000 2.070 83 E HA -0.204 4.149 4.350 0.005 0.000 0.197 83 E C 2.322 178.984 176.600 0.103 0.000 1.004 83 E CA 2.195 58.693 56.400 0.163 0.000 0.805 83 E CB -0.306 29.451 29.700 0.095 0.000 0.744 83 E HN 0.535 nan 8.360 nan 0.000 0.451 84 A N -0.082 122.787 122.820 0.081 0.000 1.969 84 A HA -0.146 4.178 4.320 0.005 0.000 0.218 84 A C 1.983 179.598 177.584 0.053 0.000 1.169 84 A CA 1.766 53.836 52.037 0.054 0.000 0.635 84 A CB -0.486 18.538 19.000 0.040 0.000 0.810 84 A HN 0.294 nan 8.150 nan 0.000 0.445 85 E N -0.706 119.534 120.200 0.066 0.000 2.122 85 E HA 0.058 4.411 4.350 0.005 0.000 0.190 85 E C 1.879 178.502 176.600 0.038 0.000 0.977 85 E CA 0.661 57.092 56.400 0.051 0.000 0.820 85 E CB -0.200 29.531 29.700 0.052 0.000 0.770 85 E HN 0.585 nan 8.360 nan 0.000 0.462 86 L N 0.604 121.840 121.223 0.022 0.000 2.127 86 L HA -0.014 4.329 4.340 0.005 0.000 0.203 86 L C 2.228 179.083 176.870 -0.025 0.000 1.080 86 L CA 1.150 55.963 54.840 -0.046 0.000 0.768 86 L CB -0.050 41.896 42.059 -0.189 0.000 0.924 86 L HN -0.014 nan 8.230 nan 0.000 0.444 87 K N 0.255 120.662 120.400 0.011 0.000 2.020 87 K HA -0.181 4.142 4.320 0.005 0.000 0.212 87 K C -0.618 175.999 176.600 0.028 0.000 1.050 87 K CA 2.079 58.377 56.287 0.018 0.000 0.929 87 K CB -1.095 31.422 32.500 0.029 0.000 0.714 87 K HN 0.308 nan 8.250 nan 0.000 0.443 88 P HA -0.177 nan 4.420 nan 0.000 0.217 88 P C 1.578 178.928 177.300 0.084 0.000 1.150 88 P CA 1.014 64.143 63.100 0.048 0.000 0.832 88 P CB -0.020 31.709 31.700 0.049 0.000 0.787 89 L N 0.254 121.531 121.223 0.089 0.000 2.027 89 L HA -0.007 4.336 4.340 0.005 0.000 0.206 89 L C 2.600 179.563 176.870 0.155 0.000 1.074 89 L CA 1.957 56.882 54.840 0.142 0.000 0.745 89 L CB -1.544 40.550 42.059 0.059 0.000 0.898 89 L HN -0.104 nan 8.230 nan 0.000 0.433 90 A N -1.167 121.683 122.820 0.051 0.000 1.902 90 A HA -0.251 4.072 4.320 0.005 0.000 0.217 90 A C 2.183 179.879 177.584 0.188 0.000 1.181 90 A CA 1.864 53.963 52.037 0.104 0.000 0.623 90 A CB -0.562 18.446 19.000 0.014 0.000 0.818 90 A HN 0.655 nan 8.150 nan 0.000 0.443 91 Q N -0.114 119.737 119.800 0.085 0.000 2.123 91 Q HA -0.123 4.221 4.340 0.005 0.000 0.199 91 Q C 2.475 178.436 176.000 -0.065 0.000 0.966 91 Q CA 1.702 57.505 55.803 -0.001 0.000 0.845 91 Q CB -0.249 28.482 28.738 -0.012 0.000 0.907 91 Q HN 0.857 nan 8.270 nan 0.000 0.439 92 S N -0.200 115.502 115.700 0.003 0.000 2.387 92 S HA -0.155 4.318 4.470 0.005 0.000 0.226 92 S C 1.516 175.973 174.600 -0.239 0.000 1.026 92 S CA 1.026 59.142 58.200 -0.140 0.000 0.972 92 S CB -0.344 62.831 63.200 -0.042 0.000 0.814 92 S HN 0.394 nan 8.310 nan 0.000 0.477 93 H N 1.622 120.686 119.070 -0.009 0.000 2.462 93 H HA 0.396 4.955 4.556 0.005 0.000 0.292 93 H C 2.377 177.553 175.328 -0.253 0.000 1.049 93 H CA 1.164 57.252 56.048 0.067 0.000 1.334 93 H CB -0.421 29.477 29.762 0.226 0.000 1.404 93 H HN 0.591 nan 8.280 nan 0.000 0.544 94 A N -0.423 122.134 122.820 -0.438 0.000 1.861 94 A HA -0.076 4.247 4.320 0.005 0.000 0.212 94 A C 2.292 179.202 177.584 -1.123 0.000 1.199 94 A CA 1.667 52.868 52.037 -1.394 0.000 0.613 94 A CB -0.586 17.582 19.000 -1.386 0.000 0.846 94 A HN 0.384 nan 8.150 nan 0.000 0.446 95 T N -0.770 113.420 114.554 -0.606 0.000 2.937 95 T HA 0.002 4.355 4.350 0.005 0.000 0.260 95 T C 1.955 176.444 174.700 -0.352 0.000 1.051 95 T CA 1.509 63.360 62.100 -0.416 0.000 1.141 95 T CB 0.027 68.734 68.868 -0.268 0.000 0.879 95 T HN 0.503 nan 8.240 nan 0.000 0.459 96 K N -0.161 119.982 120.400 -0.428 0.000 2.141 96 K HA 0.014 4.337 4.320 0.005 0.000 0.202 96 K C 2.031 178.380 176.600 -0.418 0.000 1.045 96 K CA 0.461 56.476 56.287 -0.452 0.000 0.971 96 K CB 0.162 32.279 32.500 -0.638 0.000 0.795 96 K HN 0.282 nan 8.250 nan 0.000 0.459 97 H N 1.187 120.096 119.070 -0.268 0.000 2.544 97 H HA 0.137 4.696 4.556 0.006 0.000 0.269 97 H C -0.073 175.145 175.328 -0.183 0.000 0.970 97 H CA 0.527 56.419 56.048 -0.260 0.000 1.219 97 H CB 0.464 29.991 29.762 -0.392 0.000 1.421 97 H HN 0.076 nan 8.280 nan 0.000 0.555 98 K N 0.603 120.903 120.400 -0.166 0.000 3.244 98 K HA -0.131 4.192 4.320 0.005 0.000 0.270 98 K C -0.594 176.102 176.600 0.159 0.000 1.016 98 K CA 0.242 56.495 56.287 -0.057 0.000 0.754 98 K CB -2.014 30.523 32.500 0.063 0.000 1.326 98 K HN 0.256 nan 8.250 nan 0.000 0.465 99 I N 1.563 122.207 120.570 0.123 0.000 2.291 99 I HA 0.189 4.362 4.170 0.005 0.000 0.290 99 I C -1.801 174.511 176.117 0.326 0.000 1.050 99 I CA -2.781 58.659 61.300 0.233 0.000 1.245 99 I CB 0.375 38.593 38.000 0.364 0.000 1.405 99 I HN -0.111 nan 8.210 nan 0.000 0.478 100 P HA 0.087 nan 4.420 nan 0.000 0.268 100 P C 1.234 178.558 177.300 0.040 0.000 1.208 100 P CA -0.207 62.836 63.100 -0.094 0.000 0.777 100 P CB 1.153 32.552 31.700 -0.502 0.000 0.875 101 I N 2.126 122.792 120.570 0.159 0.000 2.454 101 I HA -0.247 3.926 4.170 0.005 0.000 0.254 101 I C 2.004 178.051 176.117 -0.116 0.000 1.156 101 I CA 1.790 63.100 61.300 0.017 0.000 1.433 101 I CB -0.410 37.564 38.000 -0.045 0.000 1.082 101 I HN 0.225 nan 8.210 nan 0.000 0.432 102 K N -0.024 120.252 120.400 -0.207 0.000 2.103 102 K HA -0.226 4.097 4.320 0.005 0.000 0.207 102 K C 1.869 178.118 176.600 -0.585 0.000 1.048 102 K CA 1.823 57.871 56.287 -0.398 0.000 0.930 102 K CB -0.482 31.784 32.500 -0.390 0.000 0.716 102 K HN 0.360 nan 8.250 nan 0.000 0.444 103 Y N 0.064 120.110 120.300 -0.423 0.000 2.373 103 Y HA -0.057 4.496 4.550 0.006 0.000 0.293 103 Y C 1.821 177.698 175.900 -0.039 0.000 1.129 103 Y CA 0.368 58.340 58.100 -0.213 0.000 1.226 103 Y CB -0.272 38.260 38.460 0.120 0.000 1.000 103 Y HN 0.011 nan 8.280 nan 0.000 0.549 104 L N 0.018 121.304 121.223 0.105 0.000 2.156 104 L HA -0.137 4.206 4.340 0.005 0.000 0.208 104 L C 2.315 179.236 176.870 0.084 0.000 1.095 104 L CA 1.461 56.365 54.840 0.107 0.000 0.770 104 L CB -1.093 40.960 42.059 -0.009 0.000 0.914 104 L HN 0.308 nan 8.230 nan 0.000 0.439 105 E N -0.008 120.177 120.200 -0.026 0.000 2.047 105 E HA -0.228 4.126 4.350 0.005 0.000 0.191 105 E C 2.269 178.954 176.600 0.143 0.000 0.987 105 E CA 1.106 57.514 56.400 0.013 0.000 0.799 105 E CB -0.010 29.642 29.700 -0.081 0.000 0.752 105 E HN 0.248 nan 8.360 nan 0.000 0.449 106 F N 1.195 121.155 119.950 0.018 0.000 2.095 106 F HA -0.162 4.369 4.527 0.005 0.000 0.298 106 F C 2.436 178.257 175.800 0.035 0.000 1.104 106 F CA 0.809 58.761 58.000 -0.080 0.000 1.232 106 F CB -0.824 37.960 39.000 -0.360 0.000 0.987 106 F HN 0.129 nan 8.300 nan 0.000 0.475 107 I N -0.998 119.740 120.570 0.280 0.000 2.546 107 I HA -0.240 3.933 4.170 0.005 0.000 0.255 107 I C 2.202 178.429 176.117 0.182 0.000 1.163 107 I CA 0.795 62.221 61.300 0.209 0.000 1.457 107 I CB -0.186 37.939 38.000 0.209 0.000 1.092 107 I HN 0.011 nan 8.210 nan 0.000 0.434 108 S N 0.681 116.496 115.700 0.191 0.000 2.356 108 S HA -0.191 4.282 4.470 0.005 0.000 0.223 108 S C 1.517 176.222 174.600 0.175 0.000 1.032 108 S CA 1.511 59.814 58.200 0.171 0.000 1.005 108 S CB -0.309 62.993 63.200 0.170 0.000 0.867 108 S HN 0.497 nan 8.310 nan 0.000 0.449 109 D N 1.763 122.279 120.400 0.195 0.000 2.117 109 D HA -0.006 4.637 4.640 0.005 0.000 0.197 109 D C 2.114 178.539 176.300 0.208 0.000 0.987 109 D CA 1.190 55.313 54.000 0.205 0.000 0.829 109 D CB -0.475 40.456 40.800 0.220 0.000 0.961 109 D HN 0.379 nan 8.370 nan 0.000 0.460 110 A N 0.609 123.539 122.820 0.185 0.000 1.933 110 A HA -0.140 4.183 4.320 0.005 0.000 0.218 110 A C 2.362 180.045 177.584 0.164 0.000 1.175 110 A CA 0.862 52.993 52.037 0.157 0.000 0.628 110 A CB -0.677 18.384 19.000 0.101 0.000 0.814 110 A HN 0.204 nan 8.150 nan 0.000 0.444 111 I N -0.096 120.559 120.570 0.143 0.000 2.226 111 I HA -0.223 3.950 4.170 0.005 0.000 0.245 111 I C 2.125 178.311 176.117 0.116 0.000 1.100 111 I CA 0.829 62.198 61.300 0.115 0.000 1.374 111 I CB -0.223 37.845 38.000 0.114 0.000 1.057 111 I HN 0.248 nan 8.210 nan 0.000 0.413 112 I N 0.246 120.928 120.570 0.187 0.000 2.226 112 I HA -0.306 3.867 4.170 0.005 0.000 0.245 112 I C 2.580 178.875 176.117 0.296 0.000 1.100 112 I CA 1.827 63.288 61.300 0.268 0.000 1.374 112 I CB -1.523 36.673 38.000 0.327 0.000 1.057 112 I HN 0.344 nan 8.210 nan 0.000 0.413 113 H N 0.897 120.085 119.070 0.196 0.000 2.321 113 H HA -0.095 4.467 4.556 0.010 0.000 0.300 113 H C 2.200 177.602 175.328 0.124 0.000 1.087 113 H CA 1.864 58.022 56.048 0.183 0.000 1.319 113 H CB -0.011 29.818 29.762 0.111 0.000 1.379 113 H HN 0.009 nan 8.280 nan 0.000 0.501 114 V N 0.602 120.582 119.914 0.110 0.000 2.407 114 V HA -0.239 3.884 4.120 0.005 0.000 0.248 114 V C 2.617 178.666 176.094 -0.076 0.000 1.055 114 V CA 1.726 64.023 62.300 -0.004 0.000 1.049 114 V CB -0.584 31.252 31.823 0.022 0.000 0.662 114 V HN 0.413 nan 8.190 nan 0.000 0.455 115 L N -1.054 120.109 121.223 -0.100 0.000 2.046 115 L HA -0.185 4.158 4.340 0.005 0.000 0.208 115 L C 2.661 179.443 176.870 -0.146 0.000 1.077 115 L CA 1.528 56.222 54.840 -0.243 0.000 0.747 115 L CB -0.790 40.700 42.059 -0.947 0.000 0.896 115 L HN 0.405 nan 8.230 nan 0.000 0.432 116 H N -1.512 117.570 119.070 0.021 0.000 2.389 116 H HA -0.112 4.444 4.556 -0.000 0.000 0.299 116 H C 2.585 177.864 175.328 -0.081 0.000 1.081 116 H CA 1.607 57.707 56.048 0.087 0.000 1.345 116 H CB 0.040 29.848 29.762 0.076 0.000 1.393 116 H HN 0.243 nan 8.280 nan 0.000 0.520 117 S N 0.361 115.996 115.700 -0.108 0.000 2.383 117 S HA -0.087 4.386 4.470 0.005 0.000 0.227 117 S C 1.876 176.364 174.600 -0.188 0.000 1.026 117 S CA 1.067 59.162 58.200 -0.174 0.000 0.981 117 S CB 0.128 63.190 63.200 -0.231 0.000 0.818 117 S HN 0.363 nan 8.310 nan 0.000 0.472 118 K N -0.518 119.703 120.400 -0.298 0.000 2.361 118 K HA 0.095 4.418 4.320 0.005 0.000 0.196 118 K C 0.024 176.196 176.600 -0.713 0.000 1.039 118 K CA 0.504 56.458 56.287 -0.556 0.000 1.001 118 K CB 0.135 32.144 32.500 -0.818 0.000 0.795 118 K HN 0.478 nan 8.250 nan 0.000 0.495 119 H N 0.497 119.535 119.070 -0.052 0.000 2.616 119 H HA 0.174 4.731 4.556 0.001 0.000 0.229 119 H C -2.645 172.717 175.328 0.057 0.000 1.418 119 H CA -2.003 54.039 56.048 -0.010 0.000 1.248 119 H CB 0.345 30.085 29.762 -0.037 0.000 1.822 119 H HN 0.057 nan 8.280 nan 0.000 0.522 120 P HA 0.034 nan 4.420 nan 0.000 0.267 120 P C 1.188 178.566 177.300 0.129 0.000 1.209 120 P CA 1.210 64.388 63.100 0.130 0.000 0.763 120 P CB 1.070 32.800 31.700 0.051 0.000 0.816 121 G N 3.051 111.948 108.800 0.161 0.000 2.179 121 G HA2 -0.264 3.699 3.960 0.005 0.000 0.260 121 G HA3 -0.264 3.699 3.960 0.005 0.000 0.260 121 G C 0.448 175.423 174.900 0.124 0.000 0.977 121 G CA 0.518 45.688 45.100 0.117 0.000 0.641 121 G HN 0.598 nan 8.290 nan 0.000 0.533 122 D N -1.199 119.303 120.400 0.170 0.000 2.571 122 D HA 0.400 5.043 4.640 0.005 0.000 0.239 122 D C -0.321 176.102 176.300 0.204 0.000 1.267 122 D CA -0.541 53.549 54.000 0.149 0.000 0.823 122 D CB -0.064 40.814 40.800 0.130 0.000 1.056 122 D HN 0.149 nan 8.370 nan 0.000 0.494 123 F N 0.677 120.636 119.950 0.016 0.000 2.824 123 F HA 0.597 5.123 4.527 -0.003 0.000 0.375 123 F C 0.330 176.135 175.800 0.009 0.000 1.190 123 F CA -1.123 56.833 58.000 -0.073 0.000 1.180 123 F CB 0.438 39.282 39.000 -0.260 0.000 1.477 123 F HN -0.085 nan 8.300 nan 0.000 0.542 124 G N 1.918 110.696 108.800 -0.037 0.000 2.667 124 G HA2 0.373 4.336 3.960 0.005 0.000 0.250 124 G HA3 0.373 4.336 3.960 0.005 0.000 0.250 124 G C 0.874 175.647 174.900 -0.212 0.000 1.212 124 G CA -0.053 44.995 45.100 -0.087 0.000 0.874 124 G HN 0.856 nan 8.290 nan 0.000 0.561 125 A N 0.173 122.917 122.820 -0.126 0.000 1.902 125 A HA -0.109 4.214 4.320 0.005 0.000 0.217 125 A C 2.089 179.588 177.584 -0.142 0.000 1.181 125 A CA 2.304 54.262 52.037 -0.133 0.000 0.623 125 A CB -0.492 18.465 19.000 -0.073 0.000 0.818 125 A HN 0.726 nan 8.150 nan 0.000 0.443 126 D N 0.489 120.828 120.400 -0.103 0.000 2.117 126 D HA -0.038 4.606 4.640 0.005 0.000 0.198 126 D C 1.863 178.104 176.300 -0.099 0.000 0.982 126 D CA 1.569 55.520 54.000 -0.082 0.000 0.828 126 D CB -0.868 39.903 40.800 -0.047 0.000 0.967 126 D HN 0.380 nan 8.370 nan 0.000 0.464 127 A N 0.538 123.287 122.820 -0.118 0.000 1.902 127 A HA -0.241 4.082 4.320 0.005 0.000 0.217 127 A C 2.321 179.802 177.584 -0.173 0.000 1.181 127 A CA 1.973 53.971 52.037 -0.064 0.000 0.623 127 A CB -0.948 18.085 19.000 0.054 0.000 0.818 127 A HN 0.380 nan 8.150 nan 0.000 0.443 128 Q N -0.591 118.866 119.800 -0.572 0.000 2.084 128 Q HA -0.097 4.246 4.340 0.005 0.000 0.202 128 Q C 2.043 177.951 176.000 -0.152 0.000 0.978 128 Q CA 1.660 57.131 55.803 -0.553 0.000 0.844 128 Q CB -0.548 27.838 28.738 -0.586 0.000 0.898 128 Q HN 0.560 nan 8.270 nan 0.000 0.426 129 G N 0.328 109.047 108.800 -0.135 0.000 2.446 129 G HA2 -0.272 3.691 3.960 0.005 0.000 0.217 129 G HA3 -0.272 3.691 3.960 0.005 0.000 0.217 129 G C 1.446 176.302 174.900 -0.072 0.000 1.168 129 G CA 0.941 45.994 45.100 -0.080 0.000 0.771 129 G HN 0.506 nan 8.290 nan 0.000 0.551 130 A N 0.184 122.959 122.820 -0.076 0.000 1.873 130 A HA 0.042 4.365 4.320 0.005 0.000 0.215 130 A C 2.332 179.868 177.584 -0.081 0.000 1.186 130 A CA 2.250 54.224 52.037 -0.106 0.000 0.616 130 A CB -0.392 18.557 19.000 -0.084 0.000 0.823 130 A HN 0.377 nan 8.150 nan 0.000 0.442 131 M N 0.095 119.714 119.600 0.031 0.000 2.159 131 M HA -0.095 4.388 4.480 0.005 0.000 0.263 131 M C 1.958 178.296 176.300 0.063 0.000 1.063 131 M CA 2.379 57.736 55.300 0.094 0.000 1.110 131 M CB -1.049 31.712 32.600 0.267 0.000 1.374 131 M HN 0.366 nan 8.290 nan 0.000 0.411 132 T N 0.401 114.988 114.554 0.056 0.000 2.708 132 T HA -0.148 4.205 4.350 0.005 0.000 0.266 132 T C 1.826 176.528 174.700 0.004 0.000 1.037 132 T CA 1.649 63.779 62.100 0.049 0.000 1.146 132 T CB -0.171 68.721 68.868 0.039 0.000 0.865 132 T HN 0.435 nan 8.240 nan 0.000 0.435 133 K N 0.935 121.302 120.400 -0.055 0.000 2.063 133 K HA -0.013 4.310 4.320 0.005 0.000 0.208 133 K C 2.625 179.158 176.600 -0.111 0.000 1.048 133 K CA 1.208 57.435 56.287 -0.100 0.000 0.928 133 K CB -0.266 32.126 32.500 -0.180 0.000 0.713 133 K HN 0.286 nan 8.250 nan 0.000 0.442 134 A N 1.212 123.942 122.820 -0.150 0.000 1.898 134 A HA -0.115 4.208 4.320 0.005 0.000 0.216 134 A C 2.076 179.698 177.584 0.064 0.000 1.181 134 A CA 1.195 53.173 52.037 -0.098 0.000 0.620 134 A CB -0.512 18.430 19.000 -0.096 0.000 0.819 134 A HN 0.157 nan 8.150 nan 0.000 0.442 135 L N -0.894 120.365 121.223 0.060 0.000 2.156 135 L HA -0.148 4.195 4.340 0.005 0.000 0.208 135 L C 2.523 179.500 176.870 0.177 0.000 1.095 135 L CA 1.290 56.206 54.840 0.127 0.000 0.770 135 L CB -0.484 41.640 42.059 0.107 0.000 0.914 135 L HN 0.455 nan 8.230 nan 0.000 0.439 136 E N 0.012 120.271 120.200 0.099 0.000 2.072 136 E HA -0.242 4.111 4.350 0.005 0.000 0.191 136 E C 2.087 178.732 176.600 0.076 0.000 0.985 136 E CA 0.952 57.394 56.400 0.070 0.000 0.801 136 E CB -0.094 29.625 29.700 0.031 0.000 0.750 136 E HN 0.237 nan 8.360 nan 0.000 0.452 137 L N 0.697 121.979 121.223 0.099 0.000 2.017 137 L HA -0.169 4.174 4.340 0.005 0.000 0.208 137 L C 2.108 179.090 176.870 0.187 0.000 1.073 137 L CA 1.575 56.499 54.840 0.140 0.000 0.745 137 L CB -0.623 41.547 42.059 0.185 0.000 0.894 137 L HN 0.089 nan 8.230 nan 0.000 0.432 138 F N 0.629 120.602 119.950 0.039 0.000 2.065 138 F HA -0.280 4.250 4.527 0.006 0.000 0.298 138 F C 2.784 178.520 175.800 -0.106 0.000 1.112 138 F CA 2.343 60.298 58.000 -0.075 0.000 1.212 138 F CB -0.494 38.459 39.000 -0.077 0.000 0.975 138 F HN 0.102 nan 8.300 nan 0.000 0.476 139 R N 0.414 120.846 120.500 -0.112 0.000 2.081 139 R HA -0.201 4.143 4.340 0.005 0.000 0.235 139 R C 2.395 178.545 176.300 -0.250 0.000 1.131 139 R CA 1.708 57.647 56.100 -0.268 0.000 0.960 139 R CB -0.701 29.566 30.300 -0.056 0.000 0.856 139 R HN 0.465 nan 8.270 nan 0.000 0.436 140 N N -0.016 118.612 118.700 -0.121 0.000 2.216 140 N HA -0.142 4.601 4.740 0.005 0.000 0.183 140 N C 0.639 176.084 175.510 -0.108 0.000 1.017 140 N CA 1.325 54.319 53.050 -0.093 0.000 0.861 140 N CB 0.024 38.494 38.487 -0.029 0.000 0.986 140 N HN 0.223 nan 8.380 nan 0.000 0.428 141 D N 0.834 121.174 120.400 -0.100 0.000 2.183 141 D HA -0.017 4.626 4.640 0.005 0.000 0.203 141 D C 2.013 178.202 176.300 -0.185 0.000 0.969 141 D CA 0.413 54.369 54.000 -0.074 0.000 0.842 141 D CB -0.062 40.770 40.800 0.054 0.000 0.957 141 D HN 0.364 nan 8.370 nan 0.000 0.484 142 I N 1.013 121.363 120.570 -0.366 0.000 2.252 142 I HA -0.235 3.938 4.170 0.005 0.000 0.245 142 I C 2.406 178.252 176.117 -0.452 0.000 1.102 142 I CA 0.888 61.903 61.300 -0.475 0.000 1.385 142 I CB -0.150 37.399 38.000 -0.751 0.000 1.064 142 I HN -0.078 nan 8.210 nan 0.000 0.414 143 A N 0.758 123.345 122.820 -0.388 0.000 1.940 143 A HA -0.217 4.106 4.320 0.005 0.000 0.219 143 A C 2.524 180.071 177.584 -0.062 0.000 1.176 143 A CA 1.954 53.846 52.037 -0.241 0.000 0.631 143 A CB -0.807 18.099 19.000 -0.157 0.000 0.814 143 A HN 0.449 nan 8.150 nan 0.000 0.446 144 A N -0.354 122.431 122.820 -0.059 0.000 1.933 144 A HA -0.131 4.192 4.320 0.005 0.000 0.218 144 A C 2.063 179.671 177.584 0.040 0.000 1.175 144 A CA 1.726 53.762 52.037 -0.001 0.000 0.628 144 A CB -0.302 18.695 19.000 -0.005 0.000 0.814 144 A HN 0.371 nan 8.150 nan 0.000 0.444 145 K N -0.956 119.466 120.400 0.037 0.000 2.097 145 K HA -0.091 4.232 4.320 0.005 0.000 0.205 145 K C 1.761 178.492 176.600 0.218 0.000 1.050 145 K CA 1.097 57.441 56.287 0.096 0.000 0.938 145 K CB -0.626 31.921 32.500 0.077 0.000 0.718 145 K HN 0.585 nan 8.250 nan 0.000 0.442 146 Y N 1.756 122.066 120.300 0.017 0.000 2.181 146 Y HA -0.134 4.419 4.550 0.005 0.000 0.288 146 Y C 2.474 178.418 175.900 0.073 0.000 1.146 146 Y CA 0.800 58.951 58.100 0.086 0.000 1.164 146 Y CB -0.500 38.036 38.460 0.127 0.000 0.982 146 Y HN 0.086 nan 8.280 nan 0.000 0.515 147 K N 0.606 121.125 120.400 0.197 0.000 2.057 147 K HA -0.183 4.140 4.320 0.005 0.000 0.206 147 K C 1.799 178.444 176.600 0.076 0.000 1.050 147 K CA 1.616 57.965 56.287 0.103 0.000 0.935 147 K CB -0.065 32.472 32.500 0.063 0.000 0.715 147 K HN 0.347 nan 8.250 nan 0.000 0.439 148 E N 0.581 120.826 120.200 0.075 0.000 2.097 148 E HA -0.214 4.139 4.350 0.005 0.000 0.196 148 E C 1.903 178.530 176.600 0.045 0.000 1.000 148 E CA 1.442 57.872 56.400 0.050 0.000 0.804 148 E CB -0.131 29.596 29.700 0.045 0.000 0.740 148 E HN 0.350 nan 8.360 nan 0.000 0.454 149 L N -0.428 120.831 121.223 0.060 0.000 2.478 149 L HA 0.086 4.429 4.340 0.005 0.000 0.223 149 L C 1.434 178.334 176.870 0.051 0.000 1.140 149 L CA 0.391 55.254 54.840 0.039 0.000 0.842 149 L CB -0.218 41.849 42.059 0.013 0.000 0.953 149 L HN 0.297 nan 8.230 nan 0.000 0.452 150 G N 0.448 109.285 108.800 0.061 0.000 2.176 150 G HA2 -0.346 3.617 3.960 0.005 0.000 0.252 150 G HA3 -0.346 3.617 3.960 0.005 0.000 0.252 150 G C 0.035 174.960 174.900 0.042 0.000 1.024 150 G CA -0.097 45.026 45.100 0.038 0.000 0.755 150 G HN 0.231 nan 8.290 nan 0.000 0.507 151 F N 0.613 120.498 119.950 -0.107 0.000 2.410 151 F HA 0.630 5.160 4.527 0.005 0.000 0.348 151 F C 1.009 176.719 175.800 -0.150 0.000 1.106 151 F CA -0.591 57.292 58.000 -0.196 0.000 1.163 151 F CB 1.247 39.993 39.000 -0.423 0.000 1.129 151 F HN 0.037 nan 8.300 nan 0.000 0.516 152 Q N 3.742 122.902 119.800 -1.067 0.000 2.534 152 Q HA 0.377 4.720 4.340 0.005 0.000 0.252 152 Q C 0.478 175.771 176.000 -1.179 0.000 0.850 152 Q CA 0.638 55.949 55.803 -0.819 0.000 0.974 152 Q CB 1.248 29.741 28.738 -0.408 0.000 1.205 152 Q HN 0.873 nan 8.270 nan 0.000 0.593 153 G N 0.000 107.970 108.800 -1.383 0.000 5.446 153 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 153 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 153 G CA 0.000 44.641 45.100 -0.765 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925