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 3gpg_1_B DATA FIRST_RESID -1 DATA SEQUENCE HHAPSYRVKR MDIAKNDEEC VVNAANPRGL PGDGVCKAVY KKWPESFKNS DATA SEQUENCE ATPVGTAKTV MCGTYPVIHA VGPNFSNYSE SEGDRELAAA YREVAKEVTR DATA SEQUENCE LGVNSVAIPL LSTGVYSGGK DRLTQSLNHL FTAMDSTDAD VVIYCRDKEW DATA SEQUENCE EKKISEAIQM RT 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.357 175.328 0.048 0.000 0.993 -1 H CA 0.000 56.070 56.048 0.037 0.000 1.023 -1 H CB 0.000 29.769 29.762 0.012 0.000 1.292 0 H N 1.450 120.546 119.070 0.044 0.000 3.016 0 H HA 0.349 4.914 4.556 0.014 0.000 0.345 0 H C 0.225 175.564 175.328 0.018 0.000 1.066 0 H CA 0.664 56.726 56.048 0.023 0.000 1.390 0 H CB 0.757 30.517 29.762 -0.003 0.000 1.344 0 H HN 0.540 nan 8.280 nan 0.000 0.605 1 A N 6.508 128.920 122.820 -0.680 0.000 2.294 1 A HA 0.331 4.663 4.320 0.019 0.000 0.316 1 A C -2.364 174.915 177.584 -0.508 0.000 1.359 1 A CA -1.646 50.131 52.037 -0.433 0.000 0.956 1 A CB -0.179 18.655 19.000 -0.278 0.000 1.155 1 A HN 0.664 nan 8.150 nan 0.000 0.544 2 P HA 0.106 nan 4.420 nan 0.000 0.262 2 P C 0.075 177.301 177.300 -0.124 0.000 1.182 2 P CA 0.535 63.598 63.100 -0.062 0.000 0.761 2 P CB 0.795 32.461 31.700 -0.057 0.000 0.795 3 S N 2.359 118.002 115.700 -0.094 0.000 2.638 3 S HA 0.644 5.125 4.470 0.019 0.000 0.302 3 S C -1.263 173.244 174.600 -0.155 0.000 1.096 3 S CA -0.741 57.410 58.200 -0.081 0.000 0.953 3 S CB 1.027 64.226 63.200 -0.001 0.000 1.107 3 S HN 0.267 nan 8.310 nan 0.000 0.503 4 Y N 0.068 120.395 120.300 0.045 0.000 2.393 4 Y HA 0.675 5.234 4.550 0.016 0.000 0.341 4 Y C 0.728 176.664 175.900 0.060 0.000 0.988 4 Y CA -0.815 57.334 58.100 0.082 0.000 1.078 4 Y CB 1.954 40.492 38.460 0.131 0.000 1.203 4 Y HN 0.573 nan 8.280 nan 0.000 0.453 5 R N 1.292 121.929 120.500 0.227 0.000 2.808 5 R HA 0.763 5.114 4.340 0.019 0.000 0.272 5 R C -1.866 174.472 176.300 0.063 0.000 0.995 5 R CA -1.286 54.882 56.100 0.113 0.000 0.917 5 R CB 2.807 33.142 30.300 0.058 0.000 1.217 5 R HN 0.435 nan 8.270 nan 0.000 0.471 6 V N 1.415 121.331 119.914 0.004 0.000 2.656 6 V HA 0.543 4.674 4.120 0.019 0.000 0.307 6 V C -1.335 174.684 176.094 -0.125 0.000 1.051 6 V CA -0.561 61.704 62.300 -0.059 0.000 0.893 6 V CB 1.900 33.720 31.823 -0.004 0.000 0.999 6 V HN 0.615 nan 8.190 nan 0.000 0.426 7 K N 5.030 125.270 120.400 -0.267 0.000 2.427 7 K HA 0.508 4.839 4.320 0.019 0.000 0.252 7 K C -1.009 175.509 176.600 -0.136 0.000 0.931 7 K CA -0.842 55.303 56.287 -0.237 0.000 0.793 7 K CB 2.746 35.018 32.500 -0.381 0.000 1.211 7 K HN 0.630 nan 8.250 nan 0.000 0.426 8 R N 5.038 125.528 120.500 -0.016 0.000 2.391 8 R HA 0.313 4.664 4.340 0.019 0.000 0.310 8 R C -0.564 175.790 176.300 0.090 0.000 1.174 8 R CA 0.089 56.220 56.100 0.051 0.000 1.118 8 R CB 0.081 30.411 30.300 0.050 0.000 1.134 8 R HN 0.747 nan 8.270 nan 0.000 0.524 9 M N -0.184 119.517 119.600 0.169 0.000 3.069 9 M HA 0.276 4.767 4.480 0.019 0.000 0.274 9 M C -1.731 174.722 176.300 0.256 0.000 1.146 9 M CA -1.150 54.265 55.300 0.192 0.000 0.807 9 M CB 0.965 33.689 32.600 0.206 0.000 1.621 9 M HN 0.054 nan 8.290 nan 0.000 0.521 10 D N 1.495 121.989 120.400 0.156 0.000 2.371 10 D HA 0.227 4.878 4.640 0.019 0.000 0.256 10 D C 0.537 176.853 176.300 0.026 0.000 1.193 10 D CA 0.068 54.121 54.000 0.089 0.000 0.881 10 D CB 1.091 41.910 40.800 0.031 0.000 1.143 10 D HN 0.717 nan 8.370 nan 0.000 0.473 11 I N 3.548 124.084 120.570 -0.057 0.000 2.567 11 I HA -0.227 3.954 4.170 0.019 0.000 0.257 11 I C 1.796 177.836 176.117 -0.128 0.000 1.184 11 I CA 0.880 61.952 61.300 -0.380 0.000 1.451 11 I CB 0.172 38.023 38.000 -0.248 0.000 1.089 11 I HN 0.511 nan 8.210 nan 0.000 0.441 12 A N 0.227 123.039 122.820 -0.013 0.000 2.172 12 A HA -0.145 4.187 4.320 0.019 0.000 0.216 12 A C 1.875 179.377 177.584 -0.136 0.000 1.154 12 A CA 1.087 53.076 52.037 -0.080 0.000 0.701 12 A CB -0.330 18.532 19.000 -0.230 0.000 0.789 12 A HN 0.457 nan 8.150 nan 0.000 0.465 13 K N 0.597 120.958 120.400 -0.066 0.000 2.498 13 K HA 0.071 4.402 4.320 0.019 0.000 0.207 13 K C -0.135 176.488 176.600 0.038 0.000 1.033 13 K CA -0.089 56.181 56.287 -0.027 0.000 1.138 13 K CB -0.035 32.466 32.500 0.001 0.000 0.860 13 K HN 0.730 nan 8.250 nan 0.000 0.490 14 N N 0.189 118.893 118.700 0.006 0.000 2.381 14 N HA -0.060 4.692 4.740 0.019 0.000 0.241 14 N C -0.170 175.437 175.510 0.162 0.000 1.279 14 N CA 0.149 53.233 53.050 0.057 0.000 0.896 14 N CB 0.585 38.995 38.487 -0.128 0.000 1.118 14 N HN -0.130 nan 8.380 nan 0.000 0.438 15 D N -0.491 120.041 120.400 0.219 0.000 2.463 15 D HA 0.157 4.809 4.640 0.019 0.000 0.224 15 D C -0.473 175.933 176.300 0.178 0.000 1.174 15 D CA 0.047 54.151 54.000 0.174 0.000 0.829 15 D CB 0.050 40.940 40.800 0.150 0.000 0.993 15 D HN 0.569 nan 8.370 nan 0.000 0.497 16 E N -0.075 120.251 120.200 0.210 0.000 2.254 16 E HA 0.277 4.638 4.350 0.019 0.000 0.258 16 E C 0.876 177.588 176.600 0.187 0.000 1.033 16 E CA -0.428 56.075 56.400 0.172 0.000 0.893 16 E CB 1.194 30.993 29.700 0.165 0.000 1.204 16 E HN -0.100 nan 8.360 nan 0.000 0.425 17 E N -0.446 119.794 120.200 0.068 0.000 2.481 17 E HA 0.060 4.421 4.350 0.019 0.000 0.195 17 E C -0.006 176.414 176.600 -0.299 0.000 1.047 17 E CA 0.275 56.676 56.400 0.002 0.000 0.867 17 E CB -0.109 29.564 29.700 -0.045 0.000 0.858 17 E HN 0.500 nan 8.360 nan 0.000 0.513 18 C N -3.467 115.617 119.300 -0.361 0.000 3.306 18 C HA 0.725 5.196 4.460 0.019 0.000 0.335 18 C C -0.902 173.850 174.990 -0.396 0.000 1.382 18 C CA -1.141 57.413 59.018 -0.773 0.000 1.254 18 C CB 1.203 28.608 27.740 -0.558 0.000 1.555 18 C HN -0.054 nan 8.230 nan 0.000 0.463 19 V N 1.097 120.725 119.914 -0.477 0.000 2.789 19 V HA 0.764 4.896 4.120 0.019 0.000 0.311 19 V C -0.804 175.118 176.094 -0.286 0.000 1.073 19 V CA -0.350 61.778 62.300 -0.287 0.000 0.921 19 V CB 2.144 33.751 31.823 -0.360 0.000 1.009 19 V HN 1.006 nan 8.190 nan 0.000 0.426 20 V N 5.836 125.657 119.914 -0.156 0.000 2.383 20 V HA 0.392 4.523 4.120 0.019 0.000 0.275 20 V C 0.213 176.235 176.094 -0.120 0.000 1.036 20 V CA -0.530 61.687 62.300 -0.139 0.000 0.889 20 V CB 1.401 33.198 31.823 -0.043 0.000 0.985 20 V HN 0.921 nan 8.190 nan 0.000 0.459 21 N N 3.937 122.523 118.700 -0.189 0.000 2.514 21 N HA 0.369 5.120 4.740 0.019 0.000 0.277 21 N C 0.093 175.582 175.510 -0.034 0.000 1.126 21 N CA -0.235 52.761 53.050 -0.090 0.000 0.978 21 N CB 1.592 39.981 38.487 -0.164 0.000 1.106 21 N HN 0.792 nan 8.380 nan 0.000 0.461 22 A N 2.826 125.651 122.820 0.008 0.000 2.915 22 A HA 0.560 4.892 4.320 0.019 0.000 0.292 22 A C 0.381 177.956 177.584 -0.015 0.000 1.632 22 A CA -0.479 51.544 52.037 -0.024 0.000 1.337 22 A CB -1.145 17.837 19.000 -0.030 0.000 1.111 22 A HN 0.784 nan 8.150 nan 0.000 0.569 23 A N 2.752 125.586 122.820 0.023 0.000 2.304 23 A HA 0.555 4.886 4.320 0.019 0.000 0.271 23 A C 0.435 178.059 177.584 0.067 0.000 1.091 23 A CA -0.388 51.700 52.037 0.085 0.000 0.812 23 A CB 0.135 19.205 19.000 0.116 0.000 1.056 23 A HN 0.959 nan 8.150 nan 0.000 0.489 24 N N 0.377 119.141 118.700 0.107 0.000 2.482 24 N HA 0.514 5.265 4.740 0.019 0.000 0.279 24 N C -2.428 173.155 175.510 0.121 0.000 1.182 24 N CA -1.694 51.458 53.050 0.169 0.000 0.969 24 N CB 0.580 39.174 38.487 0.178 0.000 1.201 24 N HN 0.193 nan 8.380 nan 0.000 0.523 25 P HA -0.069 nan 4.420 nan 0.000 0.226 25 P C 0.266 177.587 177.300 0.035 0.000 1.153 25 P CA 1.096 64.233 63.100 0.063 0.000 0.777 25 P CB 0.201 31.935 31.700 0.058 0.000 0.794 26 R N -1.162 119.366 120.500 0.047 0.000 2.334 26 R HA 0.295 4.647 4.340 0.019 0.000 0.216 26 R C 1.118 177.437 176.300 0.031 0.000 0.905 26 R CA 0.528 56.647 56.100 0.031 0.000 1.064 26 R CB -0.330 29.990 30.300 0.034 0.000 1.046 26 R HN 0.090 nan 8.270 nan 0.000 0.508 27 G N 2.023 110.844 108.800 0.035 0.000 2.249 27 G HA2 -0.280 3.691 3.960 0.019 0.000 0.273 27 G HA3 -0.280 3.691 3.960 0.019 0.000 0.273 27 G C 0.011 175.039 174.900 0.212 0.000 1.036 27 G CA 0.081 45.219 45.100 0.064 0.000 0.824 27 G HN 0.166 nan 8.290 nan 0.000 0.504 28 L N -1.016 120.291 121.223 0.140 0.000 2.421 28 L HA 0.355 4.706 4.340 0.019 0.000 0.263 28 L C -0.487 176.362 176.870 -0.035 0.000 1.122 28 L CA -2.268 52.589 54.840 0.027 0.000 0.804 28 L CB 1.042 43.096 42.059 -0.007 0.000 1.150 28 L HN -0.116 nan 8.230 nan 0.000 0.457 29 P HA -0.112 nan 4.420 nan 0.000 0.218 29 P C 0.709 177.887 177.300 -0.202 0.000 1.148 29 P CA 1.304 64.015 63.100 -0.648 0.000 0.822 29 P CB 0.112 31.178 31.700 -1.057 0.000 0.784 30 G N -0.685 108.045 108.800 -0.117 0.000 2.569 30 G HA2 -0.180 3.792 3.960 0.019 0.000 0.259 30 G HA3 -0.180 3.792 3.960 0.019 0.000 0.259 30 G C -0.736 174.142 174.900 -0.037 0.000 1.263 30 G CA 0.062 45.143 45.100 -0.033 0.000 0.928 30 G HN 0.218 nan 8.290 nan 0.000 0.572 31 D N -0.250 120.139 120.400 -0.018 0.000 2.636 31 D HA 0.575 5.227 4.640 0.019 0.000 0.275 31 D C 1.065 177.360 176.300 -0.009 0.000 1.130 31 D CA 0.812 54.803 54.000 -0.015 0.000 1.031 31 D CB 1.123 41.916 40.800 -0.013 0.000 1.451 31 D HN 1.815 nan 8.370 nan 0.000 0.505 32 G N -0.185 108.611 108.800 -0.006 0.000 2.634 32 G HA2 -0.352 3.619 3.960 0.019 0.000 0.309 32 G HA3 -0.352 3.619 3.960 0.019 0.000 0.309 32 G C 1.223 176.136 174.900 0.021 0.000 1.265 32 G CA 0.615 45.713 45.100 -0.004 0.000 0.998 32 G HN 0.417 nan 8.290 nan 0.000 0.551 33 V N 0.303 120.233 119.914 0.025 0.000 2.282 33 V HA -0.280 3.852 4.120 0.019 0.000 0.249 33 V C 3.136 179.296 176.094 0.110 0.000 1.057 33 V CA 2.996 65.333 62.300 0.062 0.000 1.032 33 V CB -1.091 30.767 31.823 0.059 0.000 0.645 33 V HN 1.009 nan 8.190 nan 0.000 0.447 34 C N 0.253 119.614 119.300 0.101 0.000 2.413 34 C HA -0.177 4.294 4.460 0.019 0.000 0.276 34 C C 2.907 178.034 174.990 0.228 0.000 1.248 34 C CA 1.807 60.947 59.018 0.203 0.000 1.742 34 C CB -0.776 27.053 27.740 0.148 0.000 2.017 34 C HN 0.592 nan 8.230 nan 0.000 0.481 35 K N 1.484 121.950 120.400 0.110 0.000 2.097 35 K HA 0.046 4.378 4.320 0.019 0.000 0.206 35 K C 2.034 178.698 176.600 0.106 0.000 1.049 35 K CA 2.064 58.399 56.287 0.080 0.000 0.933 35 K CB -0.718 31.795 32.500 0.022 0.000 0.717 35 K HN 0.477 nan 8.250 nan 0.000 0.442 36 A N 0.172 123.045 122.820 0.088 0.000 1.902 36 A HA -0.108 4.223 4.320 0.019 0.000 0.217 36 A C 2.334 179.970 177.584 0.087 0.000 1.181 36 A CA 1.913 53.981 52.037 0.052 0.000 0.623 36 A CB -0.823 18.200 19.000 0.039 0.000 0.818 36 A HN 0.123 nan 8.150 nan 0.000 0.443 37 V N -1.494 118.573 119.914 0.255 0.000 2.343 37 V HA -0.275 3.856 4.120 0.019 0.000 0.247 37 V C 2.358 178.755 176.094 0.504 0.000 1.051 37 V CA 2.090 64.695 62.300 0.509 0.000 1.036 37 V CB -1.030 31.136 31.823 0.571 0.000 0.654 37 V HN 0.711 nan 8.190 nan 0.000 0.451 38 Y N 1.225 121.618 120.300 0.155 0.000 2.207 38 Y HA -0.229 4.332 4.550 0.018 0.000 0.287 38 Y C 2.452 178.256 175.900 -0.160 0.000 1.156 38 Y CA 1.778 59.686 58.100 -0.319 0.000 1.182 38 Y CB -0.155 37.899 38.460 -0.677 0.000 0.979 38 Y HN 0.181 nan 8.280 nan 0.000 0.521 39 K N -0.517 119.800 120.400 -0.138 0.000 2.155 39 K HA -0.150 4.182 4.320 0.019 0.000 0.203 39 K C 2.022 178.429 176.600 -0.323 0.000 1.052 39 K CA 1.342 57.488 56.287 -0.235 0.000 0.948 39 K CB -0.053 32.375 32.500 -0.120 0.000 0.728 39 K HN 0.047 nan 8.250 nan 0.000 0.448 40 K N -0.135 120.037 120.400 -0.380 0.000 2.098 40 K HA -0.049 4.282 4.320 0.019 0.000 0.203 40 K C 0.071 176.244 176.600 -0.711 0.000 1.051 40 K CA 0.795 56.644 56.287 -0.730 0.000 0.957 40 K CB 0.421 32.125 32.500 -1.327 0.000 0.738 40 K HN 0.115 nan 8.250 nan 0.000 0.447 41 W N 1.690 122.974 121.300 -0.027 0.000 1.759 41 W HA 0.287 4.963 4.660 0.026 0.000 0.291 41 W C -2.119 174.448 176.519 0.081 0.000 0.855 41 W CA -1.722 55.648 57.345 0.042 0.000 2.167 41 W CB 0.941 30.482 29.460 0.134 0.000 2.351 41 W HN 0.034 nan 8.180 nan 0.000 0.423 42 P HA -0.164 nan 4.420 nan 0.000 0.221 42 P C 0.908 178.298 177.300 0.151 0.000 1.150 42 P CA 1.685 64.630 63.100 -0.258 0.000 0.800 42 P CB 0.480 31.819 31.700 -0.602 0.000 0.787 43 E N 0.560 120.858 120.200 0.163 0.000 2.265 43 E HA -0.121 4.240 4.350 0.019 0.000 0.196 43 E C 2.078 178.829 176.600 0.251 0.000 0.996 43 E CA 1.533 58.042 56.400 0.181 0.000 0.832 43 E CB -0.790 28.990 29.700 0.135 0.000 0.756 43 E HN 0.376 nan 8.360 nan 0.000 0.491 44 S N -0.513 115.404 115.700 0.361 0.000 2.561 44 S HA -0.019 4.462 4.470 0.019 0.000 0.225 44 S C 1.193 175.950 174.600 0.262 0.000 0.977 44 S CA 0.130 58.517 58.200 0.312 0.000 0.926 44 S CB -0.320 63.053 63.200 0.288 0.000 0.769 44 S HN 0.212 nan 8.310 nan 0.000 0.533 45 F N 1.578 121.643 119.950 0.191 0.000 2.732 45 F HA 0.384 4.924 4.527 0.023 0.000 0.303 45 F C 1.110 176.933 175.800 0.039 0.000 1.110 45 F CA -0.462 57.593 58.000 0.091 0.000 1.355 45 F CB 0.179 39.326 39.000 0.245 0.000 1.081 45 F HN 0.085 nan 8.300 nan 0.000 0.565 46 K N 1.790 122.296 120.400 0.176 0.000 2.363 46 K HA -0.021 4.310 4.320 0.019 0.000 0.289 46 K C 0.189 176.806 176.600 0.028 0.000 1.063 46 K CA 0.133 56.480 56.287 0.100 0.000 0.967 46 K CB -0.047 32.507 32.500 0.089 0.000 0.987 46 K HN 0.130 nan 8.250 nan 0.000 0.473 47 N N 2.326 121.034 118.700 0.013 0.000 2.727 47 N HA -0.174 4.577 4.740 0.019 0.000 0.249 47 N C 0.115 175.576 175.510 -0.081 0.000 1.048 47 N CA 1.330 54.367 53.050 -0.022 0.000 0.714 47 N CB -1.384 37.098 38.487 -0.008 0.000 0.959 47 N HN 0.733 nan 8.380 nan 0.000 0.544 48 S N -2.052 113.549 115.700 -0.164 0.000 2.548 48 S HA 0.347 4.828 4.470 0.019 0.000 0.215 48 S C 0.976 175.415 174.600 -0.269 0.000 0.976 48 S CA 0.197 58.177 58.200 -0.367 0.000 0.908 48 S CB 0.469 63.082 63.200 -0.978 0.000 0.781 48 S HN 0.580 nan 8.310 nan 0.000 0.519 49 A N 1.373 124.110 122.820 -0.138 0.000 2.540 49 A HA 0.512 4.844 4.320 0.019 0.000 0.239 49 A C 0.353 177.902 177.584 -0.058 0.000 1.061 49 A CA 0.417 52.409 52.037 -0.074 0.000 0.758 49 A CB -0.111 18.871 19.000 -0.030 0.000 0.991 49 A HN 0.416 nan 8.150 nan 0.000 0.502 50 T N 2.885 117.416 114.554 -0.037 0.000 2.886 50 T HA 0.589 4.950 4.350 0.019 0.000 0.330 50 T C -3.105 171.590 174.700 -0.008 0.000 1.488 50 T CA -0.902 61.183 62.100 -0.025 0.000 1.054 50 T CB 1.453 70.303 68.868 -0.031 0.000 1.348 50 T HN 0.380 nan 8.240 nan 0.000 0.489 51 P HA 0.314 nan 4.420 nan 0.000 0.274 51 P C -0.514 176.784 177.300 -0.002 0.000 1.246 51 P CA -0.475 62.626 63.100 0.002 0.000 0.795 51 P CB 0.353 32.052 31.700 -0.001 0.000 1.006 52 V N 1.357 121.276 119.914 0.008 0.000 2.788 52 V HA 0.200 4.331 4.120 0.019 0.000 0.307 52 V C 1.679 177.731 176.094 -0.070 0.000 1.069 52 V CA 1.947 64.232 62.300 -0.026 0.000 1.173 52 V CB -0.577 31.244 31.823 -0.005 0.000 0.925 52 V HN 1.035 nan 8.190 nan 0.000 0.492 53 G N 3.208 111.940 108.800 -0.113 0.000 2.159 53 G HA2 -0.211 3.761 3.960 0.019 0.000 0.256 53 G HA3 -0.211 3.761 3.960 0.019 0.000 0.256 53 G C 0.244 175.100 174.900 -0.074 0.000 0.977 53 G CA 0.518 45.548 45.100 -0.116 0.000 0.652 53 G HN 1.349 nan 8.290 nan 0.000 0.531 54 T N -2.820 111.700 114.554 -0.057 0.000 2.907 54 T HA 0.944 5.306 4.350 0.019 0.000 0.290 54 T C -0.285 174.391 174.700 -0.041 0.000 1.066 54 T CA 0.282 62.357 62.100 -0.041 0.000 1.012 54 T CB 2.445 71.296 68.868 -0.027 0.000 1.184 54 T HN 1.840 nan 8.240 nan 0.000 0.522 55 A N 0.922 123.722 122.820 -0.032 0.000 2.414 55 A HA 0.824 5.155 4.320 0.019 0.000 0.306 55 A C -0.751 176.822 177.584 -0.019 0.000 1.054 55 A CA -0.956 51.064 52.037 -0.029 0.000 0.724 55 A CB 1.617 20.594 19.000 -0.040 0.000 1.267 55 A HN 1.005 nan 8.150 nan 0.000 0.418 56 K N 1.286 121.685 120.400 -0.002 0.000 2.541 56 K HA 0.533 4.865 4.320 0.019 0.000 0.250 56 K C -1.194 175.423 176.600 0.028 0.000 0.950 56 K CA -0.202 56.085 56.287 -0.000 0.000 0.805 56 K CB 1.670 34.160 32.500 -0.016 0.000 1.166 56 K HN 0.639 nan 8.250 nan 0.000 0.430 57 T N 2.874 117.422 114.554 -0.010 0.000 2.806 57 T HA 0.375 4.737 4.350 0.019 0.000 0.290 57 T C -0.801 173.896 174.700 -0.005 0.000 0.966 57 T CA -0.469 61.610 62.100 -0.036 0.000 1.060 57 T CB 1.097 69.918 68.868 -0.079 0.000 0.927 57 T HN 0.265 nan 8.240 nan 0.000 0.485 58 V N 4.964 124.886 119.914 0.015 0.000 2.638 58 V HA 0.410 4.541 4.120 0.019 0.000 0.306 58 V C -0.164 175.925 176.094 -0.009 0.000 1.052 58 V CA -1.102 61.213 62.300 0.024 0.000 0.885 58 V CB 1.981 33.847 31.823 0.072 0.000 0.999 58 V HN 0.800 nan 8.190 nan 0.000 0.424 59 M N 3.137 122.734 119.600 -0.004 0.000 2.233 59 M HA 0.271 4.762 4.480 0.019 0.000 0.350 59 M C -0.039 176.297 176.300 0.059 0.000 1.176 59 M CA -0.014 55.284 55.300 -0.004 0.000 1.150 59 M CB 0.580 33.180 32.600 0.001 0.000 1.530 59 M HN 0.766 nan 8.290 nan 0.000 0.459 60 C N 3.772 123.128 119.300 0.093 0.000 2.294 60 C HA 0.632 5.103 4.460 0.019 0.000 0.319 60 C C 1.170 176.265 174.990 0.175 0.000 1.164 60 C CA 0.813 59.939 59.018 0.179 0.000 1.497 60 C CB -1.143 26.785 27.740 0.313 0.000 2.061 60 C HN 1.141 nan 8.230 nan 0.000 0.438 61 G N 5.404 114.278 108.800 0.122 0.000 2.602 61 G HA2 -0.338 3.634 3.960 0.019 0.000 0.310 61 G HA3 -0.338 3.634 3.960 0.019 0.000 0.310 61 G C 0.948 175.898 174.900 0.084 0.000 1.183 61 G CA 1.333 46.492 45.100 0.098 0.000 0.979 61 G HN 1.699 nan 8.290 nan 0.000 0.545 62 T N -2.548 112.064 114.554 0.097 0.000 3.105 62 T HA 0.469 4.830 4.350 0.019 0.000 0.253 62 T C 0.367 175.112 174.700 0.074 0.000 1.047 62 T CA 0.838 62.978 62.100 0.066 0.000 0.944 62 T CB 0.177 69.077 68.868 0.052 0.000 1.016 62 T HN 0.889 nan 8.240 nan 0.000 0.544 63 Y N 3.401 123.682 120.300 -0.031 0.000 2.367 63 Y HA 0.502 5.068 4.550 0.025 0.000 0.342 63 Y C -2.857 172.932 175.900 -0.185 0.000 0.979 63 Y CA -2.995 55.048 58.100 -0.094 0.000 1.161 63 Y CB 1.469 39.893 38.460 -0.061 0.000 1.155 63 Y HN 0.043 nan 8.280 nan 0.000 0.503 64 P HA 0.153 nan 4.420 nan 0.000 0.281 64 P C -1.241 175.693 177.300 -0.610 0.000 1.252 64 P CA -0.099 62.720 63.100 -0.468 0.000 0.778 64 P CB 1.276 32.746 31.700 -0.383 0.000 0.895 65 V N 5.762 125.413 119.914 -0.437 0.000 2.347 65 V HA 0.313 4.445 4.120 0.019 0.000 0.280 65 V C 0.439 176.239 176.094 -0.491 0.000 1.021 65 V CA -0.443 61.533 62.300 -0.541 0.000 0.847 65 V CB 0.948 32.444 31.823 -0.545 0.000 0.990 65 V HN 0.414 nan 8.190 nan 0.000 0.444 66 I N 5.162 125.470 120.570 -0.438 0.000 2.291 66 I HA 0.292 4.473 4.170 0.019 0.000 0.290 66 I C 0.147 176.078 176.117 -0.311 0.000 1.050 66 I CA -0.309 60.821 61.300 -0.283 0.000 1.245 66 I CB 0.205 38.090 38.000 -0.192 0.000 1.405 66 I HN 0.560 nan 8.210 nan 0.000 0.478 67 H N 6.262 125.232 119.070 -0.167 0.000 2.846 67 H HA 0.425 4.992 4.556 0.019 0.000 0.278 67 H C -0.037 175.219 175.328 -0.119 0.000 1.117 67 H CA -0.331 55.617 56.048 -0.166 0.000 1.406 67 H CB 1.040 30.671 29.762 -0.218 0.000 1.445 67 H HN 0.645 nan 8.280 nan 0.000 0.469 68 A N 4.235 127.035 122.820 -0.033 0.000 2.288 68 A HA 0.405 4.737 4.320 0.019 0.000 0.320 68 A C -0.017 177.536 177.584 -0.051 0.000 1.217 68 A CA -0.677 51.320 52.037 -0.067 0.000 0.840 68 A CB 0.743 19.665 19.000 -0.129 0.000 1.179 68 A HN 0.463 nan 8.150 nan 0.000 0.504 69 V N 3.670 123.561 119.914 -0.039 0.000 2.277 69 V HA 0.481 4.612 4.120 0.019 0.000 0.269 69 V C 1.071 177.150 176.094 -0.025 0.000 1.036 69 V CA -0.087 62.219 62.300 0.010 0.000 0.821 69 V CB 0.684 32.526 31.823 0.031 0.000 1.052 69 V HN 1.052 nan 8.190 nan 0.000 0.462 70 G N 6.136 114.940 108.800 0.006 0.000 2.537 70 G HA2 0.529 4.501 3.960 0.019 0.000 0.273 70 G HA3 0.529 4.501 3.960 0.019 0.000 0.273 70 G C -2.524 172.373 174.900 -0.004 0.000 1.189 70 G CA -1.170 43.912 45.100 -0.030 0.000 0.881 70 G HN 0.513 nan 8.290 nan 0.000 0.535 71 P HA 0.063 nan 4.420 nan 0.000 0.275 71 P C -0.649 176.401 177.300 -0.416 0.000 1.228 71 P CA -0.640 62.133 63.100 -0.544 0.000 0.786 71 P CB 1.080 32.074 31.700 -1.177 0.000 0.927 72 N N 2.016 120.394 118.700 -0.536 0.000 2.401 72 N HA 0.080 4.832 4.740 0.019 0.000 0.255 72 N C 0.385 175.825 175.510 -0.117 0.000 1.110 72 N CA -0.232 52.495 53.050 -0.537 0.000 0.949 72 N CB -0.559 37.421 38.487 -0.844 0.000 1.110 72 N HN 0.190 nan 8.380 nan 0.000 0.490 73 F N 1.413 121.397 119.950 0.057 0.000 2.641 73 F HA -0.052 4.485 4.527 0.016 0.000 0.298 73 F C 2.224 178.069 175.800 0.075 0.000 1.146 73 F CA 0.444 58.506 58.000 0.102 0.000 1.464 73 F CB 0.107 39.165 39.000 0.097 0.000 1.101 73 F HN 0.481 nan 8.300 nan 0.000 0.585 74 S N -0.109 115.689 115.700 0.164 0.000 2.423 74 S HA -0.143 4.338 4.470 0.019 0.000 0.231 74 S C 1.723 176.336 174.600 0.022 0.000 1.014 74 S CA 1.204 59.456 58.200 0.087 0.000 0.965 74 S CB -0.159 63.072 63.200 0.053 0.000 0.785 74 S HN 0.420 nan 8.310 nan 0.000 0.495 75 N N -0.565 118.115 118.700 -0.034 0.000 2.454 75 N HA 0.164 4.915 4.740 0.019 0.000 0.177 75 N C -0.308 175.042 175.510 -0.266 0.000 1.049 75 N CA 0.374 53.318 53.050 -0.176 0.000 0.887 75 N CB 0.063 38.372 38.487 -0.296 0.000 1.095 75 N HN 0.348 nan 8.380 nan 0.000 0.446 76 Y N 1.390 121.616 120.300 -0.123 0.000 2.352 76 Y HA 0.238 4.802 4.550 0.023 0.000 0.326 76 Y C 1.229 177.122 175.900 -0.012 0.000 1.166 76 Y CA -1.111 56.916 58.100 -0.122 0.000 1.182 76 Y CB 0.899 39.188 38.460 -0.286 0.000 1.216 76 Y HN -0.113 nan 8.280 nan 0.000 0.474 77 S N 0.941 116.739 115.700 0.163 0.000 2.580 77 S HA 0.014 4.495 4.470 0.019 0.000 0.266 77 S C 0.923 175.670 174.600 0.245 0.000 1.354 77 S CA -0.653 57.644 58.200 0.161 0.000 1.008 77 S CB 0.794 64.060 63.200 0.111 0.000 0.898 77 S HN 0.715 nan 8.310 nan 0.000 0.555 78 E N 1.352 121.693 120.200 0.236 0.000 2.110 78 E HA -0.087 4.274 4.350 0.019 0.000 0.193 78 E C 2.276 179.031 176.600 0.258 0.000 0.988 78 E CA 1.426 58.002 56.400 0.293 0.000 0.804 78 E CB -0.659 29.139 29.700 0.163 0.000 0.745 78 E HN 0.701 nan 8.360 nan 0.000 0.458 79 S N 0.912 116.711 115.700 0.165 0.000 2.355 79 S HA -0.166 4.315 4.470 0.019 0.000 0.222 79 S C 1.988 176.653 174.600 0.109 0.000 1.031 79 S CA 1.420 59.695 58.200 0.125 0.000 0.993 79 S CB -0.099 63.154 63.200 0.089 0.000 0.859 79 S HN 0.207 nan 8.310 nan 0.000 0.453 80 E N 1.253 121.518 120.200 0.109 0.000 2.107 80 E HA 0.006 4.367 4.350 0.019 0.000 0.191 80 E C 2.043 178.613 176.600 -0.049 0.000 0.982 80 E CA 1.257 57.702 56.400 0.076 0.000 0.809 80 E CB -0.875 28.921 29.700 0.159 0.000 0.756 80 E HN 0.378 nan 8.360 nan 0.000 0.459 81 G N 0.381 109.146 108.800 -0.058 0.000 2.446 81 G HA2 -0.363 3.608 3.960 0.019 0.000 0.217 81 G HA3 -0.363 3.608 3.960 0.019 0.000 0.217 81 G C 1.509 176.308 174.900 -0.167 0.000 1.168 81 G CA 1.087 45.902 45.100 -0.475 0.000 0.771 81 G HN 0.437 nan 8.290 nan 0.000 0.551 82 D N -0.239 120.285 120.400 0.207 0.000 2.123 82 D HA -0.109 4.542 4.640 0.019 0.000 0.196 82 D C 2.411 178.707 176.300 -0.006 0.000 0.992 82 D CA 1.020 55.153 54.000 0.222 0.000 0.833 82 D CB -0.143 40.816 40.800 0.266 0.000 0.954 82 D HN 0.300 nan 8.370 nan 0.000 0.455 83 R N 0.081 120.562 120.500 -0.030 0.000 2.081 83 R HA -0.124 4.228 4.340 0.019 0.000 0.235 83 R C 1.887 178.099 176.300 -0.147 0.000 1.131 83 R CA 1.280 57.339 56.100 -0.069 0.000 0.960 83 R CB -0.007 30.273 30.300 -0.032 0.000 0.856 83 R HN 0.197 nan 8.270 nan 0.000 0.436 84 E N 0.636 120.700 120.200 -0.227 0.000 2.106 84 E HA -0.182 4.179 4.350 0.019 0.000 0.192 84 E C 1.969 178.416 176.600 -0.256 0.000 0.984 84 E CA 0.673 56.900 56.400 -0.288 0.000 0.806 84 E CB -0.210 29.169 29.700 -0.534 0.000 0.750 84 E HN 0.242 nan 8.360 nan 0.000 0.458 85 L N 1.165 122.239 121.223 -0.247 0.000 2.017 85 L HA -0.078 4.273 4.340 0.019 0.000 0.208 85 L C 2.240 179.001 176.870 -0.182 0.000 1.073 85 L CA 2.047 56.791 54.840 -0.160 0.000 0.745 85 L CB -0.791 41.287 42.059 0.032 0.000 0.894 85 L HN 0.026 nan 8.230 nan 0.000 0.432 86 A N -0.467 122.105 122.820 -0.413 0.000 1.908 86 A HA -0.138 4.194 4.320 0.019 0.000 0.218 86 A C 2.447 179.999 177.584 -0.054 0.000 1.181 86 A CA 1.956 53.804 52.037 -0.316 0.000 0.627 86 A CB -1.191 17.621 19.000 -0.312 0.000 0.818 86 A HN 0.590 nan 8.150 nan 0.000 0.445 87 A N -0.231 122.538 122.820 -0.084 0.000 1.898 87 A HA 0.188 4.520 4.320 0.019 0.000 0.216 87 A C 2.512 180.074 177.584 -0.037 0.000 1.181 87 A CA 2.023 54.032 52.037 -0.046 0.000 0.620 87 A CB -1.014 17.946 19.000 -0.067 0.000 0.819 87 A HN 1.057 nan 8.150 nan 0.000 0.442 88 A N -1.345 121.422 122.820 -0.088 0.000 1.902 88 A HA -0.126 4.206 4.320 0.019 0.000 0.217 88 A C 2.107 179.638 177.584 -0.087 0.000 1.181 88 A CA 1.559 53.521 52.037 -0.124 0.000 0.623 88 A CB -0.877 17.993 19.000 -0.217 0.000 0.818 88 A HN 0.624 nan 8.150 nan 0.000 0.443 89 Y N 0.004 120.291 120.300 -0.021 0.000 2.224 89 Y HA -0.212 4.345 4.550 0.011 0.000 0.289 89 Y C 2.763 178.674 175.900 0.018 0.000 1.146 89 Y CA 1.558 59.666 58.100 0.013 0.000 1.182 89 Y CB -0.116 38.367 38.460 0.040 0.000 0.983 89 Y HN 0.263 nan 8.280 nan 0.000 0.524 90 R N 0.266 120.864 120.500 0.164 0.000 2.073 90 R HA -0.174 4.177 4.340 0.019 0.000 0.234 90 R C 1.925 178.266 176.300 0.068 0.000 1.134 90 R CA 1.686 57.847 56.100 0.102 0.000 0.952 90 R CB -0.516 29.822 30.300 0.064 0.000 0.850 90 R HN 0.475 nan 8.270 nan 0.000 0.433 91 E N 0.678 120.900 120.200 0.037 0.000 2.118 91 E HA -0.150 4.212 4.350 0.019 0.000 0.195 91 E C 2.155 178.763 176.600 0.014 0.000 0.992 91 E CA 1.292 57.700 56.400 0.012 0.000 0.804 91 E CB -0.077 29.616 29.700 -0.012 0.000 0.741 91 E HN 0.140 nan 8.360 nan 0.000 0.458 92 V N 1.552 121.484 119.914 0.031 0.000 2.343 92 V HA -0.279 3.852 4.120 0.019 0.000 0.247 92 V C 2.424 178.547 176.094 0.047 0.000 1.051 92 V CA 1.893 64.214 62.300 0.035 0.000 1.036 92 V CB -0.738 31.135 31.823 0.083 0.000 0.654 92 V HN 0.292 nan 8.190 nan 0.000 0.451 93 A N -0.350 122.516 122.820 0.078 0.000 1.933 93 A HA -0.261 4.070 4.320 0.019 0.000 0.218 93 A C 2.348 179.950 177.584 0.030 0.000 1.175 93 A CA 2.149 54.224 52.037 0.063 0.000 0.628 93 A CB -0.470 18.578 19.000 0.081 0.000 0.814 93 A HN 0.534 nan 8.150 nan 0.000 0.444 94 K N -0.626 119.788 120.400 0.023 0.000 2.097 94 K HA -0.153 4.179 4.320 0.019 0.000 0.205 94 K C 1.821 178.416 176.600 -0.009 0.000 1.050 94 K CA 1.384 57.675 56.287 0.007 0.000 0.938 94 K CB -0.073 32.430 32.500 0.005 0.000 0.718 94 K HN 0.364 nan 8.250 nan 0.000 0.442 95 E N 0.444 120.635 120.200 -0.015 0.000 2.072 95 E HA -0.127 4.234 4.350 0.019 0.000 0.191 95 E C 2.112 178.684 176.600 -0.047 0.000 0.985 95 E CA 0.901 57.279 56.400 -0.036 0.000 0.801 95 E CB -0.224 29.448 29.700 -0.047 0.000 0.750 95 E HN 0.118 nan 8.360 nan 0.000 0.452 96 V N 1.423 121.315 119.914 -0.037 0.000 2.332 96 V HA -0.267 3.864 4.120 0.019 0.000 0.248 96 V C 2.366 178.436 176.094 -0.040 0.000 1.055 96 V CA 2.206 64.479 62.300 -0.044 0.000 1.038 96 V CB -0.838 30.972 31.823 -0.020 0.000 0.651 96 V HN 0.293 nan 8.190 nan 0.000 0.450 97 T N -0.577 113.963 114.554 -0.024 0.000 2.708 97 T HA -0.228 4.133 4.350 0.019 0.000 0.266 97 T C 2.043 176.726 174.700 -0.029 0.000 1.037 97 T CA 1.732 63.819 62.100 -0.022 0.000 1.146 97 T CB -0.291 68.571 68.868 -0.010 0.000 0.865 97 T HN 0.384 nan 8.240 nan 0.000 0.435 98 R N 0.614 121.096 120.500 -0.030 0.000 2.091 98 R HA -0.034 4.317 4.340 0.019 0.000 0.238 98 R C 2.212 178.487 176.300 -0.042 0.000 1.136 98 R CA 1.248 57.329 56.100 -0.032 0.000 0.959 98 R CB -0.425 29.856 30.300 -0.031 0.000 0.856 98 R HN 0.376 nan 8.270 nan 0.000 0.437 99 L N -0.551 120.639 121.223 -0.055 0.000 2.376 99 L HA 0.085 4.436 4.340 0.019 0.000 0.219 99 L C 1.392 178.224 176.870 -0.064 0.000 1.133 99 L CA 0.716 55.514 54.840 -0.069 0.000 0.816 99 L CB -0.105 41.895 42.059 -0.099 0.000 0.933 99 L HN 0.602 nan 8.230 nan 0.000 0.449 100 G N 0.677 109.444 108.800 -0.055 0.000 2.179 100 G HA2 -0.272 3.699 3.960 0.019 0.000 0.257 100 G HA3 -0.272 3.699 3.960 0.019 0.000 0.257 100 G C 0.437 175.302 174.900 -0.058 0.000 1.010 100 G CA 0.332 45.402 45.100 -0.050 0.000 0.736 100 G HN 0.288 nan 8.290 nan 0.000 0.513 101 V N -2.470 117.402 119.914 -0.070 0.000 2.963 101 V HA 0.395 4.526 4.120 0.019 0.000 0.306 101 V C 1.347 177.401 176.094 -0.067 0.000 1.077 101 V CA 0.197 62.451 62.300 -0.077 0.000 1.124 101 V CB 1.027 32.788 31.823 -0.102 0.000 0.987 101 V HN 0.151 nan 8.190 nan 0.000 0.487 102 N N 1.421 120.078 118.700 -0.071 0.000 2.446 102 N HA 0.043 4.794 4.740 0.019 0.000 0.179 102 N C 0.523 175.992 175.510 -0.068 0.000 1.054 102 N CA 1.026 54.025 53.050 -0.086 0.000 0.905 102 N CB 0.308 38.724 38.487 -0.117 0.000 0.973 102 N HN 1.015 nan 8.380 nan 0.000 0.448 103 S N -1.231 114.442 115.700 -0.045 0.000 2.565 103 S HA 0.597 5.078 4.470 0.019 0.000 0.269 103 S C -1.077 173.518 174.600 -0.009 0.000 1.153 103 S CA -0.830 57.363 58.200 -0.011 0.000 0.835 103 S CB 2.556 65.767 63.200 0.018 0.000 1.122 103 S HN -0.137 nan 8.310 nan 0.000 0.462 104 V N 0.164 120.096 119.914 0.029 0.000 2.969 104 V HA 0.840 4.972 4.120 0.019 0.000 0.304 104 V C -0.920 175.245 176.094 0.119 0.000 1.192 104 V CA -0.153 62.163 62.300 0.027 0.000 0.962 104 V CB 1.742 33.567 31.823 0.003 0.000 1.045 104 V HN 1.786 nan 8.190 nan 0.000 0.428 105 A N 7.423 130.317 122.820 0.125 0.000 2.276 105 A HA 0.898 5.229 4.320 0.019 0.000 0.316 105 A C -0.720 176.974 177.584 0.183 0.000 1.229 105 A CA -0.493 51.693 52.037 0.247 0.000 0.851 105 A CB 0.434 19.487 19.000 0.089 0.000 1.165 105 A HN 0.856 nan 8.150 nan 0.000 0.513 106 I N 4.576 125.327 120.570 0.302 0.000 2.499 106 I HA 0.387 4.569 4.170 0.019 0.000 0.288 106 I C -2.460 173.822 176.117 0.276 0.000 1.048 106 I CA -2.083 59.357 61.300 0.233 0.000 1.062 106 I CB 2.934 41.078 38.000 0.239 0.000 1.238 106 I HN 0.489 nan 8.210 nan 0.000 0.426 107 P HA 0.329 nan 4.420 nan 0.000 0.281 107 P C -0.942 176.493 177.300 0.225 0.000 1.264 107 P CA -0.633 62.595 63.100 0.214 0.000 0.824 107 P CB 1.375 33.165 31.700 0.149 0.000 1.092 108 L N 1.849 123.215 121.223 0.239 0.000 2.342 108 L HA 0.230 4.582 4.340 0.019 0.000 0.285 108 L C 0.758 177.775 176.870 0.244 0.000 1.095 108 L CA -0.542 54.469 54.840 0.285 0.000 0.843 108 L CB -0.379 41.853 42.059 0.289 0.000 1.201 108 L HN 0.221 nan 8.230 nan 0.000 0.445 109 L N 3.530 124.875 121.223 0.204 0.000 2.483 109 L HA 0.020 4.372 4.340 0.019 0.000 0.276 109 L C 1.297 178.282 176.870 0.191 0.000 1.213 109 L CA 0.056 54.931 54.840 0.058 0.000 0.843 109 L CB 0.484 42.381 42.059 -0.269 0.000 1.107 109 L HN 0.793 nan 8.230 nan 0.000 0.487 110 S N -0.595 115.228 115.700 0.205 0.000 3.561 110 S HA -0.178 4.304 4.470 0.019 0.000 0.318 110 S C 0.953 175.759 174.600 0.342 0.000 1.181 110 S CA 1.146 59.563 58.200 0.361 0.000 0.916 110 S CB -1.257 62.234 63.200 0.484 0.000 0.966 110 S HN 1.017 nan 8.310 nan 0.000 0.550 111 T N -2.933 111.780 114.554 0.264 0.000 3.023 111 T HA 0.492 4.854 4.350 0.019 0.000 0.253 111 T C 1.243 176.034 174.700 0.152 0.000 1.038 111 T CA 0.641 62.908 62.100 0.280 0.000 0.962 111 T CB 0.652 69.780 68.868 0.433 0.000 1.018 111 T HN 0.538 nan 8.240 nan 0.000 0.521 112 G N 1.943 110.804 108.800 0.102 0.000 3.223 112 G HA2 0.330 4.301 3.960 0.019 0.000 0.198 112 G HA3 0.330 4.301 3.960 0.019 0.000 0.198 112 G C 1.197 176.148 174.900 0.085 0.000 1.980 112 G CA 0.281 45.398 45.100 0.028 0.000 0.828 112 G HN 0.551 nan 8.290 nan 0.000 0.680 113 V N -1.961 117.995 119.914 0.070 0.000 3.444 113 V HA 0.130 4.261 4.120 0.019 0.000 0.271 113 V C 1.577 177.877 176.094 0.344 0.000 1.188 113 V CA 0.868 63.256 62.300 0.147 0.000 1.168 113 V CB -0.984 30.903 31.823 0.107 0.000 0.810 113 V HN 0.395 nan 8.190 nan 0.000 0.500 114 Y N 1.598 121.968 120.300 0.117 0.000 2.468 114 Y HA 0.296 4.856 4.550 0.017 0.000 0.268 114 Y C 2.549 178.611 175.900 0.269 0.000 1.177 114 Y CA -0.252 57.947 58.100 0.164 0.000 1.265 114 Y CB -0.370 38.175 38.460 0.141 0.000 1.103 114 Y HN 0.541 nan 8.280 nan 0.000 0.522 115 S N -1.507 114.408 115.700 0.357 0.000 2.561 115 S HA 0.100 4.581 4.470 0.019 0.000 0.225 115 S C 1.892 176.627 174.600 0.225 0.000 0.977 115 S CA 0.523 58.890 58.200 0.279 0.000 0.926 115 S CB -0.576 62.734 63.200 0.184 0.000 0.769 115 S HN 0.524 nan 8.310 nan 0.000 0.533 116 G N 1.109 110.055 108.800 0.244 0.000 2.249 116 G HA2 0.035 4.006 3.960 0.019 0.000 0.273 116 G HA3 0.035 4.006 3.960 0.019 0.000 0.273 116 G C 1.035 176.003 174.900 0.115 0.000 1.036 116 G CA 0.346 45.556 45.100 0.184 0.000 0.824 116 G HN 1.835 nan 8.290 nan 0.000 0.504 117 G N -1.237 107.626 108.800 0.105 0.000 2.153 117 G HA2 -0.300 3.671 3.960 0.019 0.000 0.252 117 G HA3 -0.300 3.671 3.960 0.019 0.000 0.252 117 G C 0.337 175.275 174.900 0.063 0.000 0.994 117 G CA 1.582 46.726 45.100 0.074 0.000 0.698 117 G HN 1.299 nan 8.290 nan 0.000 0.521 118 K N 0.391 120.827 120.400 0.059 0.000 2.156 118 K HA 0.425 4.757 4.320 0.019 0.000 0.250 118 K C -0.966 175.684 176.600 0.084 0.000 0.955 118 K CA -0.772 55.539 56.287 0.039 0.000 0.855 118 K CB 1.052 33.538 32.500 -0.024 0.000 1.101 118 K HN -0.005 nan 8.250 nan 0.000 0.434 119 D N 2.920 123.383 120.400 0.105 0.000 2.346 119 D HA 0.046 4.697 4.640 0.019 0.000 0.260 119 D C -0.192 176.153 176.300 0.075 0.000 1.252 119 D CA 0.287 54.404 54.000 0.196 0.000 0.895 119 D CB 0.490 41.392 40.800 0.170 0.000 1.097 119 D HN 0.467 nan 8.370 nan 0.000 0.489 120 R N 3.738 124.314 120.500 0.126 0.000 2.613 120 R HA 0.146 4.497 4.340 0.019 0.000 0.361 120 R C 1.639 177.888 176.300 -0.085 0.000 1.072 120 R CA -0.332 55.765 56.100 -0.006 0.000 1.089 120 R CB 0.374 30.671 30.300 -0.005 0.000 1.343 120 R HN 0.459 nan 8.270 nan 0.000 0.571 121 L N 0.501 121.504 121.223 -0.365 0.000 1.971 121 L HA -0.223 4.129 4.340 0.019 0.000 0.215 121 L C 1.617 178.240 176.870 -0.411 0.000 1.072 121 L CA 1.841 56.243 54.840 -0.730 0.000 0.758 121 L CB -0.205 40.938 42.059 -1.527 0.000 0.889 121 L HN 0.142 nan 8.230 nan 0.000 0.433 122 T N -0.881 113.470 114.554 -0.339 0.000 2.777 122 T HA -0.268 4.093 4.350 0.019 0.000 0.266 122 T C 1.702 176.272 174.700 -0.215 0.000 1.040 122 T CA 1.666 63.613 62.100 -0.255 0.000 1.141 122 T CB -0.176 68.573 68.868 -0.199 0.000 0.868 122 T HN 0.463 nan 8.240 nan 0.000 0.444 123 Q N 0.518 120.219 119.800 -0.166 0.000 2.061 123 Q HA -0.140 4.211 4.340 0.019 0.000 0.204 123 Q C 2.521 178.486 176.000 -0.058 0.000 0.984 123 Q CA 1.850 57.579 55.803 -0.124 0.000 0.846 123 Q CB -0.302 28.403 28.738 -0.055 0.000 0.902 123 Q HN 0.432 nan 8.270 nan 0.000 0.421 124 S N -0.270 115.441 115.700 0.019 0.000 2.357 124 S HA -0.116 4.366 4.470 0.019 0.000 0.221 124 S C 1.853 176.395 174.600 -0.096 0.000 1.031 124 S CA 0.952 59.248 58.200 0.161 0.000 0.982 124 S CB -0.314 63.024 63.200 0.230 0.000 0.853 124 S HN 0.445 nan 8.310 nan 0.000 0.458 125 L N 2.720 123.787 121.223 -0.260 0.000 2.046 125 L HA -0.025 4.326 4.340 0.019 0.000 0.208 125 L C 1.853 178.308 176.870 -0.691 0.000 1.077 125 L CA 1.857 56.369 54.840 -0.547 0.000 0.747 125 L CB -1.013 40.715 42.059 -0.550 0.000 0.896 125 L HN 0.245 nan 8.230 nan 0.000 0.432 126 N N -1.079 117.368 118.700 -0.423 0.000 2.166 126 N HA -0.179 4.572 4.740 0.019 0.000 0.186 126 N C 1.836 177.176 175.510 -0.284 0.000 1.019 126 N CA 1.239 54.115 53.050 -0.289 0.000 0.856 126 N CB -0.417 37.926 38.487 -0.239 0.000 0.993 126 N HN 0.503 nan 8.380 nan 0.000 0.426 127 H N 0.669 119.592 119.070 -0.246 0.000 2.389 127 H HA -0.004 4.561 4.556 0.014 0.000 0.299 127 H C 2.213 177.177 175.328 -0.606 0.000 1.081 127 H CA 0.465 56.358 56.048 -0.257 0.000 1.345 127 H CB -0.381 29.357 29.762 -0.041 0.000 1.393 127 H HN 0.191 nan 8.280 nan 0.000 0.520 128 L N -0.027 120.608 121.223 -0.980 0.000 1.994 128 L HA -0.207 4.144 4.340 0.019 0.000 0.208 128 L C 2.134 178.830 176.870 -0.290 0.000 1.071 128 L CA 1.297 55.521 54.840 -1.027 0.000 0.745 128 L CB -0.320 41.209 42.059 -0.882 0.000 0.892 128 L HN -0.012 nan 8.230 nan 0.000 0.431 129 F N 0.205 119.999 119.950 -0.260 0.000 2.102 129 F HA -0.211 4.321 4.527 0.008 0.000 0.298 129 F C 2.679 178.453 175.800 -0.044 0.000 1.105 129 F CA 1.671 59.581 58.000 -0.151 0.000 1.239 129 F CB -1.626 37.229 39.000 -0.241 0.000 0.991 129 F HN 0.084 nan 8.300 nan 0.000 0.474 130 T N 0.055 114.685 114.554 0.127 0.000 2.699 130 T HA -0.222 4.139 4.350 0.019 0.000 0.268 130 T C 2.243 177.008 174.700 0.107 0.000 1.036 130 T CA 1.618 63.779 62.100 0.103 0.000 1.147 130 T CB -0.644 68.283 68.868 0.099 0.000 0.862 130 T HN 0.289 nan 8.240 nan 0.000 0.446 131 A N 1.138 124.016 122.820 0.098 0.000 1.898 131 A HA 0.082 4.414 4.320 0.019 0.000 0.214 131 A C 2.165 179.827 177.584 0.129 0.000 1.183 131 A CA 1.037 53.144 52.037 0.116 0.000 0.622 131 A CB -0.308 18.782 19.000 0.151 0.000 0.824 131 A HN 0.315 nan 8.150 nan 0.000 0.444 132 M N -0.037 119.667 119.600 0.174 0.000 2.541 132 M HA 0.031 4.522 4.480 0.019 0.000 0.252 132 M C 0.741 177.158 176.300 0.196 0.000 1.125 132 M CA 0.598 56.019 55.300 0.201 0.000 1.091 132 M CB -1.161 31.612 32.600 0.289 0.000 1.420 132 M HN 0.257 nan 8.290 nan 0.000 0.486 133 D N 0.907 121.443 120.400 0.227 0.000 2.178 133 D HA -0.090 4.561 4.640 0.019 0.000 0.201 133 D C 1.884 178.231 176.300 0.078 0.000 0.980 133 D CA 1.491 55.597 54.000 0.176 0.000 0.842 133 D CB 0.020 40.901 40.800 0.134 0.000 0.948 133 D HN 0.404 nan 8.370 nan 0.000 0.472 134 S N -0.729 115.011 115.700 0.067 0.000 2.593 134 S HA 0.013 4.494 4.470 0.019 0.000 0.217 134 S C 1.003 175.617 174.600 0.023 0.000 0.966 134 S CA -0.080 58.143 58.200 0.037 0.000 0.914 134 S CB -0.375 62.847 63.200 0.037 0.000 0.776 134 S HN 0.226 nan 8.310 nan 0.000 0.523 135 T N 0.539 115.106 114.554 0.022 0.000 2.918 135 T HA 0.459 4.820 4.350 0.019 0.000 0.283 135 T C 0.088 174.773 174.700 -0.024 0.000 1.001 135 T CA -0.222 61.879 62.100 0.001 0.000 1.041 135 T CB 1.361 70.232 68.868 0.006 0.000 1.028 135 T HN 0.226 nan 8.240 nan 0.000 0.511 136 D N -0.267 120.120 120.400 -0.022 0.000 2.440 136 D HA 0.300 4.951 4.640 0.019 0.000 0.216 136 D C 0.670 176.962 176.300 -0.013 0.000 1.150 136 D CA -0.496 53.493 54.000 -0.019 0.000 0.832 136 D CB -0.365 40.435 40.800 -0.000 0.000 0.992 136 D HN 0.767 nan 8.370 nan 0.000 0.502 137 A N 0.319 123.117 122.820 -0.035 0.000 2.371 137 A HA 0.321 4.652 4.320 0.019 0.000 0.257 137 A C -0.026 177.528 177.584 -0.049 0.000 1.089 137 A CA -0.461 51.556 52.037 -0.035 0.000 0.794 137 A CB 0.317 19.296 19.000 -0.035 0.000 1.029 137 A HN 0.039 nan 8.150 nan 0.000 0.488 138 D N 1.008 121.402 120.400 -0.010 0.000 2.383 138 D HA 0.346 4.997 4.640 0.019 0.000 0.252 138 D C -0.378 175.914 176.300 -0.013 0.000 1.166 138 D CA 0.465 54.464 54.000 -0.001 0.000 0.879 138 D CB 1.138 41.978 40.800 0.067 0.000 1.164 138 D HN 0.123 nan 8.370 nan 0.000 0.462 139 V N 3.161 123.042 119.914 -0.054 0.000 2.398 139 V HA 0.298 4.430 4.120 0.019 0.000 0.286 139 V C 0.157 176.339 176.094 0.148 0.000 1.026 139 V CA -0.744 61.588 62.300 0.054 0.000 0.868 139 V CB 2.009 33.870 31.823 0.062 0.000 0.982 139 V HN 0.225 nan 8.190 nan 0.000 0.443 140 V N 6.600 126.624 119.914 0.182 0.000 2.378 140 V HA 0.478 4.609 4.120 0.019 0.000 0.288 140 V C -0.112 176.081 176.094 0.166 0.000 1.016 140 V CA -0.416 61.968 62.300 0.140 0.000 0.840 140 V CB 1.575 33.484 31.823 0.143 0.000 0.994 140 V HN 0.670 nan 8.190 nan 0.000 0.431 141 I N 5.139 125.753 120.570 0.074 0.000 2.395 141 I HA 0.371 4.553 4.170 0.019 0.000 0.289 141 I C -0.721 175.363 176.117 -0.054 0.000 1.023 141 I CA -0.276 61.090 61.300 0.111 0.000 1.350 141 I CB 0.788 38.839 38.000 0.085 0.000 1.409 141 I HN 0.485 nan 8.210 nan 0.000 0.507 142 Y N 5.274 125.647 120.300 0.122 0.000 2.360 142 Y HA 0.516 5.075 4.550 0.015 0.000 0.337 142 Y C 0.376 176.349 175.900 0.121 0.000 1.039 142 Y CA -0.543 57.626 58.100 0.115 0.000 1.109 142 Y CB 1.627 40.155 38.460 0.113 0.000 1.201 142 Y HN 0.698 nan 8.280 nan 0.000 0.458 143 C N 1.646 121.071 119.300 0.208 0.000 3.213 143 C HA 0.672 5.143 4.460 0.019 0.000 0.319 143 C C 0.415 175.482 174.990 0.128 0.000 1.386 143 C CA -0.851 58.276 59.018 0.181 0.000 1.494 143 C CB 2.427 30.296 27.740 0.215 0.000 1.905 143 C HN 0.873 nan 8.230 nan 0.000 0.456 144 R N -0.032 120.505 120.500 0.061 0.000 2.369 144 R HA 0.271 4.623 4.340 0.019 0.000 0.210 144 R C -0.403 175.890 176.300 -0.011 0.000 0.881 144 R CA 0.240 56.353 56.100 0.022 0.000 1.031 144 R CB -0.568 29.726 30.300 -0.010 0.000 1.184 144 R HN 0.945 nan 8.270 nan 0.000 0.581 145 D N 1.047 121.417 120.400 -0.049 0.000 2.264 145 D HA 0.101 4.752 4.640 0.019 0.000 0.250 145 D C 1.021 177.357 176.300 0.060 0.000 1.113 145 D CA -0.190 53.773 54.000 -0.063 0.000 0.871 145 D CB 1.189 41.825 40.800 -0.274 0.000 1.167 145 D HN -0.353 nan 8.370 nan 0.000 0.447 146 K N 2.365 122.795 120.400 0.051 0.000 2.057 146 K HA -0.120 4.212 4.320 0.019 0.000 0.207 146 K C 1.415 178.082 176.600 0.111 0.000 1.049 146 K CA 1.091 57.421 56.287 0.071 0.000 0.931 146 K CB 0.057 32.585 32.500 0.046 0.000 0.714 146 K HN 0.571 nan 8.250 nan 0.000 0.440 147 E N -0.488 119.798 120.200 0.144 0.000 2.106 147 E HA -0.158 4.204 4.350 0.019 0.000 0.192 147 E C 1.950 178.711 176.600 0.268 0.000 0.984 147 E CA 0.741 57.251 56.400 0.183 0.000 0.806 147 E CB -0.242 29.572 29.700 0.189 0.000 0.750 147 E HN 0.340 nan 8.360 nan 0.000 0.458 148 W N 1.938 123.241 121.300 0.005 0.000 2.363 148 W HA -0.085 4.586 4.660 0.018 0.000 0.296 148 W C 2.274 178.792 176.519 -0.001 0.000 1.212 148 W CA 0.886 58.231 57.345 0.001 0.000 1.260 148 W CB -0.663 28.801 29.460 0.007 0.000 1.131 148 W HN 0.232 nan 8.180 nan 0.000 0.530 149 E N 0.649 120.984 120.200 0.224 0.000 2.058 149 E HA -0.257 4.104 4.350 0.019 0.000 0.194 149 E C 1.915 178.557 176.600 0.070 0.000 0.997 149 E CA 1.811 58.282 56.400 0.119 0.000 0.801 149 E CB -0.092 29.660 29.700 0.087 0.000 0.746 149 E HN 0.228 nan 8.360 nan 0.000 0.450 150 K N 0.335 120.775 120.400 0.067 0.000 2.057 150 K HA -0.147 4.184 4.320 0.019 0.000 0.207 150 K C 2.293 178.900 176.600 0.011 0.000 1.049 150 K CA 1.487 57.795 56.287 0.036 0.000 0.931 150 K CB -0.061 32.462 32.500 0.038 0.000 0.714 150 K HN 0.037 nan 8.250 nan 0.000 0.440 151 K N 0.681 121.077 120.400 -0.006 0.000 2.097 151 K HA -0.062 4.270 4.320 0.019 0.000 0.205 151 K C 2.098 178.654 176.600 -0.073 0.000 1.050 151 K CA 1.119 57.366 56.287 -0.067 0.000 0.938 151 K CB -0.081 32.327 32.500 -0.153 0.000 0.718 151 K HN 0.092 nan 8.250 nan 0.000 0.442 152 I N 0.313 120.849 120.570 -0.057 0.000 2.252 152 I HA -0.256 3.925 4.170 0.019 0.000 0.245 152 I C 2.578 178.698 176.117 0.005 0.000 1.102 152 I CA 0.863 62.134 61.300 -0.048 0.000 1.385 152 I CB -0.242 37.741 38.000 -0.029 0.000 1.064 152 I HN 0.118 nan 8.210 nan 0.000 0.414 153 S N 0.565 116.272 115.700 0.013 0.000 2.368 153 S HA -0.221 4.260 4.470 0.019 0.000 0.225 153 S C 1.922 176.530 174.600 0.014 0.000 1.030 153 S CA 1.638 59.851 58.200 0.021 0.000 0.999 153 S CB -0.224 62.988 63.200 0.019 0.000 0.844 153 S HN 0.427 nan 8.310 nan 0.000 0.459 154 E N 0.740 120.940 120.200 0.001 0.000 2.085 154 E HA -0.122 4.239 4.350 0.019 0.000 0.194 154 E C 2.368 178.962 176.600 -0.010 0.000 0.994 154 E CA 1.166 57.561 56.400 -0.009 0.000 0.801 154 E CB -0.321 29.368 29.700 -0.018 0.000 0.743 154 E HN 0.639 nan 8.360 nan 0.000 0.453 155 A N 0.920 123.741 122.820 0.003 0.000 1.930 155 A HA -0.142 4.189 4.320 0.019 0.000 0.217 155 A C 2.153 179.750 177.584 0.021 0.000 1.175 155 A CA 0.942 52.998 52.037 0.031 0.000 0.627 155 A CB -0.480 18.569 19.000 0.082 0.000 0.815 155 A HN 0.126 nan 8.150 nan 0.000 0.443 156 I N -0.569 120.031 120.570 0.050 0.000 2.142 156 I HA -0.269 3.912 4.170 0.019 0.000 0.240 156 I C 2.686 178.768 176.117 -0.058 0.000 1.078 156 I CA 1.220 62.507 61.300 -0.021 0.000 1.343 156 I CB -0.334 37.706 38.000 0.067 0.000 1.046 156 I HN 0.298 nan 8.210 nan 0.000 0.405 157 Q N -0.156 119.630 119.800 -0.022 0.000 2.124 157 Q HA -0.224 4.127 4.340 0.019 0.000 0.202 157 Q C 2.179 178.153 176.000 -0.044 0.000 0.977 157 Q CA 1.551 57.339 55.803 -0.025 0.000 0.850 157 Q CB -0.475 28.256 28.738 -0.011 0.000 0.901 157 Q HN 0.440 nan 8.270 nan 0.000 0.429 158 M N 1.042 120.611 119.600 -0.052 0.000 2.202 158 M HA -0.175 4.316 4.480 0.019 0.000 0.262 158 M C 1.567 177.819 176.300 -0.080 0.000 1.063 158 M CA 1.642 56.907 55.300 -0.058 0.000 1.097 158 M CB 0.042 32.610 32.600 -0.053 0.000 1.382 158 M HN 0.114 nan 8.290 nan 0.000 0.413 159 R N -1.846 118.581 120.500 -0.122 0.000 2.297 159 R HA 0.215 4.567 4.340 0.019 0.000 0.197 159 R C 0.746 176.983 176.300 -0.105 0.000 0.943 159 R CA 0.376 56.388 56.100 -0.147 0.000 1.038 159 R CB -0.912 29.228 30.300 -0.267 0.000 0.957 159 R HN 0.178 nan 8.270 nan 0.000 0.484 160 T N 0.000 114.507 114.554 -0.078 0.000 3.816 160 T HA 0.000 4.361 4.350 0.019 0.000 0.228 160 T CA 0.000 62.070 62.100 -0.050 0.000 1.349 160 T CB 0.000 68.848 68.868 -0.033 0.000 0.612 160 T HN 0.000 nan 8.240 nan 0.000 0.658