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 3std_1_B DATA FIRST_RESID 2 DATA SEQUENCE GXXXXXXXEI TFSDYLGLMT CVYEWADSYD SKDWDRLRKV IAPTLRIDYR DATA SEQUENCE SFLDKLWEAM PAEEFVGMVS SKQVLGDPTL RTQHFIGGTR WEKVSEDEVI DATA SEQUENCE GYHQLRVPHQ RYKDTTMKEV TMKGHAHSAN LHWYKKIDGV WKFAGLKPDI DATA SEQUENCE RWGEFDFDRI FEDGRETFG 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.930 3.960 -0.050 0.000 0.244 2 G C 0.000 174.930 174.900 0.050 0.000 0.946 2 G CA 0.000 45.127 45.100 0.046 0.000 0.502 11 I N -1.155 119.413 120.570 -0.004 0.000 3.004 11 I HA 0.403 4.543 4.170 -0.050 0.000 0.287 11 I C 0.569 176.668 176.117 -0.031 0.000 1.144 11 I CA -0.311 60.959 61.300 -0.050 0.000 1.353 11 I CB 0.593 38.463 38.000 -0.217 0.000 1.417 11 I HN 0.554 nan 8.210 nan 0.000 0.602 12 T N 0.751 115.300 114.554 -0.008 0.000 2.912 12 T HA 0.277 4.597 4.350 -0.050 0.000 0.280 12 T C 0.534 175.259 174.700 0.040 0.000 0.989 12 T CA -0.418 61.704 62.100 0.037 0.000 0.995 12 T CB 1.210 70.118 68.868 0.067 0.000 1.077 12 T HN 0.658 nan 8.240 nan 0.000 0.531 13 F N 0.788 120.710 119.950 -0.047 0.000 2.171 13 F HA 0.005 4.502 4.527 -0.049 0.000 0.300 13 F C 2.725 178.538 175.800 0.022 0.000 1.090 13 F CA 1.774 59.753 58.000 -0.035 0.000 1.293 13 F CB -0.795 38.180 39.000 -0.041 0.000 1.013 13 F HN 0.637 nan 8.300 nan 0.000 0.486 14 S N -0.082 115.591 115.700 -0.045 0.000 2.382 14 S HA -0.201 4.239 4.470 -0.050 0.000 0.228 14 S C 1.850 176.377 174.600 -0.121 0.000 1.027 14 S CA 1.742 59.877 58.200 -0.108 0.000 0.991 14 S CB -0.554 62.659 63.200 0.021 0.000 0.823 14 S HN 0.464 nan 8.310 nan 0.000 0.469 15 D N -0.183 120.180 120.400 -0.063 0.000 2.097 15 D HA -0.115 4.495 4.640 -0.050 0.000 0.195 15 D C 1.625 177.649 176.300 -0.460 0.000 0.989 15 D CA 1.335 55.270 54.000 -0.109 0.000 0.827 15 D CB -0.663 40.053 40.800 -0.140 0.000 0.966 15 D HN 0.605 nan 8.370 nan 0.000 0.456 16 Y N 1.602 121.529 120.300 -0.623 0.000 2.151 16 Y HA -0.223 4.298 4.550 -0.049 0.000 0.284 16 Y C 2.232 177.767 175.900 -0.608 0.000 1.166 16 Y CA 1.409 59.049 58.100 -0.766 0.000 1.163 16 Y CB -0.429 37.677 38.460 -0.590 0.000 0.974 16 Y HN -0.066 nan 8.280 nan 0.000 0.511 17 L N -0.608 120.270 121.223 -0.576 0.000 2.046 17 L HA -0.192 4.118 4.340 -0.050 0.000 0.208 17 L C 2.728 179.383 176.870 -0.358 0.000 1.077 17 L CA 1.405 55.943 54.840 -0.503 0.000 0.747 17 L CB -1.228 40.569 42.059 -0.436 0.000 0.896 17 L HN 0.433 nan 8.230 nan 0.000 0.432 18 G N -0.169 108.481 108.800 -0.250 0.000 2.408 18 G HA2 -0.167 3.763 3.960 -0.050 0.000 0.217 18 G HA3 -0.167 3.763 3.960 -0.050 0.000 0.217 18 G C 1.635 176.430 174.900 -0.175 0.000 1.150 18 G CA 0.353 45.404 45.100 -0.081 0.000 0.776 18 G HN 0.206 nan 8.290 nan 0.000 0.542 19 L N -0.011 120.922 121.223 -0.483 0.000 2.046 19 L HA -0.052 4.258 4.340 -0.050 0.000 0.208 19 L C 3.030 179.664 176.870 -0.394 0.000 1.077 19 L CA 0.697 55.143 54.840 -0.656 0.000 0.747 19 L CB -0.306 41.039 42.059 -1.191 0.000 0.896 19 L HN 0.123 nan 8.230 nan 0.000 0.432 20 M N -0.857 118.471 119.600 -0.454 0.000 2.175 20 M HA -0.134 4.316 4.480 -0.050 0.000 0.264 20 M C 2.382 178.630 176.300 -0.087 0.000 1.063 20 M CA 1.704 56.844 55.300 -0.268 0.000 1.119 20 M CB -1.407 30.900 32.600 -0.488 0.000 1.377 20 M HN 0.197 nan 8.290 nan 0.000 0.415 21 T N 0.059 114.546 114.554 -0.112 0.000 2.720 21 T HA -0.182 4.138 4.350 -0.050 0.000 0.268 21 T C 2.027 176.791 174.700 0.106 0.000 1.037 21 T CA 1.593 63.688 62.100 -0.008 0.000 1.144 21 T CB -0.558 68.293 68.868 -0.029 0.000 0.864 21 T HN 0.513 nan 8.240 nan 0.000 0.444 22 C N 0.743 120.105 119.300 0.104 0.000 2.442 22 C HA -0.025 4.405 4.460 -0.050 0.000 0.279 22 C C 2.792 177.970 174.990 0.312 0.000 1.237 22 C CA 0.941 60.097 59.018 0.230 0.000 1.722 22 C CB -1.253 26.655 27.740 0.280 0.000 2.056 22 C HN 0.391 nan 8.230 nan 0.000 0.469 23 V N -0.241 119.857 119.914 0.306 0.000 2.490 23 V HA -0.157 3.933 4.120 -0.050 0.000 0.250 23 V C 2.011 178.267 176.094 0.269 0.000 1.061 23 V CA 2.420 64.923 62.300 0.338 0.000 1.064 23 V CB -0.931 31.010 31.823 0.196 0.000 0.670 23 V HN 0.758 nan 8.190 nan 0.000 0.461 24 Y N 1.066 121.413 120.300 0.079 0.000 2.114 24 Y HA -0.168 4.353 4.550 -0.049 0.000 0.284 24 Y C 2.562 178.467 175.900 0.008 0.000 1.143 24 Y CA 2.285 60.396 58.100 0.019 0.000 1.135 24 Y CB -0.146 38.298 38.460 -0.027 0.000 0.980 24 Y HN 0.278 nan 8.280 nan 0.000 0.499 25 E N -0.417 119.901 120.200 0.198 0.000 2.153 25 E HA -0.260 4.060 4.350 -0.050 0.000 0.194 25 E C 1.859 178.421 176.600 -0.064 0.000 0.988 25 E CA 1.366 57.813 56.400 0.078 0.000 0.811 25 E CB -0.938 28.844 29.700 0.137 0.000 0.746 25 E HN 0.771 nan 8.360 nan 0.000 0.466 26 W N 1.774 122.925 121.300 -0.248 0.000 2.353 26 W HA -0.201 4.428 4.660 -0.053 0.000 0.319 26 W C 2.413 178.545 176.519 -0.645 0.000 1.207 26 W CA 2.581 59.624 57.345 -0.503 0.000 1.291 26 W CB -0.586 28.436 29.460 -0.730 0.000 1.159 26 W HN 0.022 nan 8.180 nan 0.000 0.478 27 A N -0.075 122.363 122.820 -0.637 0.000 1.877 27 A HA -0.245 4.045 4.320 -0.050 0.000 0.216 27 A C 1.731 178.937 177.584 -0.631 0.000 1.186 27 A CA 2.307 53.810 52.037 -0.890 0.000 0.620 27 A CB -1.280 17.510 19.000 -0.350 0.000 0.822 27 A HN 0.413 nan 8.150 nan 0.000 0.443 28 D N -1.033 119.037 120.400 -0.550 0.000 2.224 28 D HA -0.021 4.589 4.640 -0.050 0.000 0.205 28 D C 2.106 178.213 176.300 -0.322 0.000 0.965 28 D CA 1.197 54.935 54.000 -0.437 0.000 0.852 28 D CB 0.077 40.548 40.800 -0.548 0.000 0.947 28 D HN 0.336 nan 8.370 nan 0.000 0.494 29 S N -0.724 114.782 115.700 -0.322 0.000 2.368 29 S HA -0.132 4.308 4.470 -0.050 0.000 0.224 29 S C 1.510 175.908 174.600 -0.338 0.000 1.029 29 S CA 0.501 58.527 58.200 -0.290 0.000 0.988 29 S CB -0.307 62.786 63.200 -0.178 0.000 0.838 29 S HN 0.330 nan 8.310 nan 0.000 0.462 30 Y N 2.464 122.454 120.300 -0.516 0.000 2.097 30 Y HA -0.138 4.385 4.550 -0.046 0.000 0.282 30 Y C 2.346 178.054 175.900 -0.321 0.000 1.152 30 Y CA 0.668 58.498 58.100 -0.450 0.000 1.136 30 Y CB -0.942 37.007 38.460 -0.852 0.000 0.975 30 Y HN 0.239 nan 8.280 nan 0.000 0.498 31 D N -0.988 119.350 120.400 -0.102 0.000 2.144 31 D HA -0.114 4.496 4.640 -0.050 0.000 0.200 31 D C 2.107 178.324 176.300 -0.138 0.000 0.978 31 D CA 1.705 55.666 54.000 -0.065 0.000 0.833 31 D CB -0.456 40.310 40.800 -0.056 0.000 0.961 31 D HN 0.392 nan 8.370 nan 0.000 0.470 32 S N -0.206 115.360 115.700 -0.222 0.000 2.593 32 S HA 0.051 4.491 4.470 -0.050 0.000 0.217 32 S C 0.618 174.998 174.600 -0.368 0.000 0.966 32 S CA -0.271 57.787 58.200 -0.236 0.000 0.914 32 S CB -0.118 62.956 63.200 -0.210 0.000 0.776 32 S HN 0.141 nan 8.310 nan 0.000 0.523 33 K N 1.142 121.208 120.400 -0.557 0.000 3.077 33 K HA -0.157 4.133 4.320 -0.050 0.000 0.264 33 K C -0.937 174.854 176.600 -1.349 0.000 1.008 33 K CA 0.844 56.519 56.287 -1.020 0.000 0.740 33 K CB -1.662 30.610 32.500 -0.380 0.000 1.273 33 K HN 0.458 nan 8.250 nan 0.000 0.477 34 D N -0.119 119.620 120.400 -1.102 0.000 2.485 34 D HA 0.141 4.751 4.640 -0.050 0.000 0.221 34 D C 0.555 176.479 176.300 -0.625 0.000 1.112 34 D CA -0.591 52.985 54.000 -0.707 0.000 0.911 34 D CB 0.101 40.682 40.800 -0.364 0.000 1.019 34 D HN 0.237 nan 8.370 nan 0.000 0.516 35 W N 1.795 123.065 121.300 -0.051 0.000 2.425 35 W HA -0.051 4.588 4.660 -0.036 0.000 0.277 35 W C 1.635 178.140 176.519 -0.023 0.000 1.231 35 W CA -0.313 57.001 57.345 -0.051 0.000 1.248 35 W CB 0.292 29.711 29.460 -0.068 0.000 1.117 35 W HN 0.265 nan 8.180 nan 0.000 0.568 36 D N 0.077 120.536 120.400 0.098 0.000 2.183 36 D HA -0.091 4.519 4.640 -0.050 0.000 0.203 36 D C 2.057 178.389 176.300 0.053 0.000 0.969 36 D CA 0.994 55.038 54.000 0.074 0.000 0.842 36 D CB -0.333 40.490 40.800 0.039 0.000 0.957 36 D HN 0.163 nan 8.370 nan 0.000 0.484 37 R N -0.061 120.442 120.500 0.006 0.000 2.081 37 R HA -0.100 4.210 4.340 -0.050 0.000 0.235 37 R C 2.176 178.503 176.300 0.046 0.000 1.131 37 R CA 0.550 56.652 56.100 0.002 0.000 0.960 37 R CB -0.282 29.983 30.300 -0.058 0.000 0.856 37 R HN 0.120 nan 8.270 nan 0.000 0.436 38 L N 1.115 122.385 121.223 0.079 0.000 2.056 38 L HA -0.138 4.172 4.340 -0.050 0.000 0.207 38 L C 2.022 178.994 176.870 0.170 0.000 1.078 38 L CA 1.686 56.615 54.840 0.148 0.000 0.749 38 L CB -0.255 41.970 42.059 0.275 0.000 0.901 38 L HN -0.013 nan 8.230 nan 0.000 0.433 39 R N -0.345 120.251 120.500 0.159 0.000 2.127 39 R HA -0.174 4.136 4.340 -0.050 0.000 0.238 39 R C 2.075 178.446 176.300 0.119 0.000 1.134 39 R CA 1.627 57.811 56.100 0.141 0.000 0.975 39 R CB -0.293 30.076 30.300 0.116 0.000 0.865 39 R HN 0.399 nan 8.270 nan 0.000 0.447 40 K N 0.237 120.698 120.400 0.102 0.000 2.365 40 K HA -0.040 4.250 4.320 -0.050 0.000 0.199 40 K C 1.689 178.355 176.600 0.109 0.000 1.045 40 K CA 1.044 57.384 56.287 0.089 0.000 0.962 40 K CB 0.413 32.953 32.500 0.067 0.000 0.759 40 K HN 0.183 nan 8.250 nan 0.000 0.469 41 V N -1.341 118.656 119.914 0.139 0.000 3.605 41 V HA 0.245 4.335 4.120 -0.050 0.000 0.284 41 V C 0.577 176.814 176.094 0.237 0.000 1.386 41 V CA -0.577 61.831 62.300 0.180 0.000 1.053 41 V CB -0.573 31.362 31.823 0.187 0.000 0.857 41 V HN 0.134 nan 8.190 nan 0.000 0.436 42 I N -0.176 120.526 120.570 0.219 0.000 2.577 42 I HA 0.889 5.029 4.170 -0.050 0.000 0.300 42 I C 0.542 176.760 176.117 0.168 0.000 0.990 42 I CA -0.532 60.915 61.300 0.246 0.000 1.283 42 I CB 1.389 39.547 38.000 0.263 0.000 1.411 42 I HN 0.076 nan 8.210 nan 0.000 0.515 43 A N 4.976 127.878 122.820 0.137 0.000 2.296 43 A HA 0.480 4.770 4.320 -0.050 0.000 0.264 43 A C -1.647 175.968 177.584 0.050 0.000 1.097 43 A CA -1.275 50.807 52.037 0.075 0.000 0.811 43 A CB -0.440 18.584 19.000 0.041 0.000 1.072 43 A HN 0.745 nan 8.150 nan 0.000 0.495 44 P HA -0.034 nan 4.420 nan 0.000 0.218 44 P C 0.448 177.752 177.300 0.006 0.000 1.148 44 P CA 1.989 65.102 63.100 0.022 0.000 0.822 44 P CB 0.052 31.758 31.700 0.010 0.000 0.784 45 T N -3.148 111.395 114.554 -0.018 0.000 2.912 45 T HA 0.672 4.992 4.350 -0.050 0.000 0.299 45 T C -0.994 173.652 174.700 -0.090 0.000 1.052 45 T CA -0.843 61.231 62.100 -0.044 0.000 0.996 45 T CB 1.251 70.093 68.868 -0.043 0.000 1.070 45 T HN -0.294 nan 8.240 nan 0.000 0.465 46 L N 1.553 122.694 121.223 -0.137 0.000 2.354 46 L HA 0.649 4.959 4.340 -0.050 0.000 0.264 46 L C 0.136 176.872 176.870 -0.224 0.000 1.008 46 L CA -1.021 53.687 54.840 -0.221 0.000 0.819 46 L CB 2.171 44.011 42.059 -0.365 0.000 1.339 46 L HN 0.758 nan 8.230 nan 0.000 0.420 47 R N 2.639 122.979 120.500 -0.266 0.000 2.204 47 R HA 0.470 4.780 4.340 -0.050 0.000 0.341 47 R C -1.172 175.041 176.300 -0.144 0.000 1.035 47 R CA -0.477 55.459 56.100 -0.273 0.000 0.887 47 R CB 0.333 30.269 30.300 -0.607 0.000 1.114 47 R HN 0.451 nan 8.270 nan 0.000 0.473 48 I N 4.455 124.977 120.570 -0.081 0.000 2.313 48 I HA 0.117 4.257 4.170 -0.050 0.000 0.286 48 I C -0.218 175.936 176.117 0.062 0.000 1.091 48 I CA -0.567 60.667 61.300 -0.110 0.000 1.216 48 I CB 0.798 38.592 38.000 -0.345 0.000 1.434 48 I HN 0.548 nan 8.210 nan 0.000 0.487 49 D N 6.142 126.648 120.400 0.178 0.000 2.479 49 D HA 0.097 4.707 4.640 -0.050 0.000 0.218 49 D C -0.075 176.485 176.300 0.434 0.000 1.131 49 D CA -0.230 53.941 54.000 0.285 0.000 0.916 49 D CB 0.371 41.395 40.800 0.373 0.000 1.022 49 D HN 0.203 nan 8.370 nan 0.000 0.515 50 Y N 2.232 122.754 120.300 0.370 0.000 2.746 50 Y HA 0.240 4.756 4.550 -0.056 0.000 0.312 50 Y C 1.900 177.973 175.900 0.287 0.000 1.117 50 Y CA -0.484 57.842 58.100 0.377 0.000 1.324 50 Y CB -0.117 38.644 38.460 0.501 0.000 1.173 50 Y HN 0.299 nan 8.280 nan 0.000 0.529 51 R N -0.921 119.792 120.500 0.356 0.000 2.105 51 R HA -0.164 4.146 4.340 -0.050 0.000 0.239 51 R C 2.468 178.905 176.300 0.229 0.000 1.135 51 R CA 1.539 57.779 56.100 0.233 0.000 0.967 51 R CB -0.093 30.309 30.300 0.170 0.000 0.861 51 R HN 0.160 nan 8.270 nan 0.000 0.442 52 S N -0.141 115.723 115.700 0.274 0.000 2.355 52 S HA -0.123 4.317 4.470 -0.050 0.000 0.222 52 S C 1.586 176.373 174.600 0.312 0.000 1.031 52 S CA 0.946 59.302 58.200 0.261 0.000 0.993 52 S CB -0.148 63.209 63.200 0.262 0.000 0.859 52 S HN 0.306 nan 8.310 nan 0.000 0.453 53 F N 1.970 122.028 119.950 0.180 0.000 2.179 53 F HA 0.245 4.741 4.527 -0.053 0.000 0.292 53 F C 1.058 176.936 175.800 0.129 0.000 1.089 53 F CA 0.908 58.995 58.000 0.144 0.000 1.295 53 F CB 0.041 39.086 39.000 0.075 0.000 1.041 53 F HN 0.313 nan 8.300 nan 0.000 0.487 54 L N -2.917 118.391 121.223 0.142 0.000 3.358 54 L HA 0.460 4.770 4.340 -0.050 0.000 0.301 54 L C -0.671 176.251 176.870 0.087 0.000 1.276 54 L CA -0.594 54.262 54.840 0.027 0.000 1.028 54 L CB -0.222 41.875 42.059 0.064 0.000 1.421 54 L HN -0.122 nan 8.230 nan 0.000 0.604 55 D N 0.142 120.610 120.400 0.113 0.000 2.772 55 D HA -0.213 4.397 4.640 -0.050 0.000 0.233 55 D C -0.020 176.299 176.300 0.032 0.000 1.143 55 D CA 1.079 55.123 54.000 0.074 0.000 0.700 55 D CB -0.790 40.029 40.800 0.032 0.000 1.076 55 D HN 0.659 nan 8.370 nan 0.000 0.430 56 K N -0.443 119.990 120.400 0.055 0.000 2.469 56 K HA 0.698 4.988 4.320 -0.050 0.000 0.254 56 K C -0.838 175.700 176.600 -0.103 0.000 0.939 56 K CA -0.992 55.213 56.287 -0.136 0.000 0.812 56 K CB 2.655 34.942 32.500 -0.354 0.000 1.301 56 K HN -0.008 nan 8.250 nan 0.000 0.433 57 L N 1.233 122.306 121.223 -0.250 0.000 2.438 57 L HA 0.538 4.848 4.340 -0.050 0.000 0.270 57 L C -1.941 174.816 176.870 -0.188 0.000 0.972 57 L CA -0.192 54.596 54.840 -0.088 0.000 0.831 57 L CB 1.284 43.334 42.059 -0.014 0.000 1.273 57 L HN 0.620 nan 8.230 nan 0.000 0.405 58 W N 5.435 126.692 121.300 -0.071 0.000 2.318 58 W HA 0.336 4.954 4.660 -0.070 0.000 0.315 58 W C 0.572 177.018 176.519 -0.121 0.000 1.033 58 W CA -0.353 56.945 57.345 -0.079 0.000 1.275 58 W CB 1.808 31.217 29.460 -0.086 0.000 1.250 58 W HN 0.816 nan 8.180 nan 0.000 0.421 59 E N 2.195 122.429 120.200 0.058 0.000 2.435 59 E HA 0.241 4.561 4.350 -0.050 0.000 0.195 59 E C 0.815 177.372 176.600 -0.072 0.000 1.029 59 E CA 0.275 56.642 56.400 -0.055 0.000 0.865 59 E CB 0.504 30.151 29.700 -0.087 0.000 0.833 59 E HN 0.214 nan 8.360 nan 0.000 0.510 60 A N 1.634 124.452 122.820 -0.003 0.000 3.474 60 A HA 0.290 4.580 4.320 -0.050 0.000 0.251 60 A C -0.626 176.964 177.584 0.010 0.000 1.062 60 A CA -0.561 51.460 52.037 -0.026 0.000 0.945 60 A CB 0.063 19.045 19.000 -0.029 0.000 1.296 60 A HN 0.227 nan 8.150 nan 0.000 0.592 61 M N 2.034 121.630 119.600 -0.008 0.000 2.146 61 M HA 0.334 4.784 4.480 -0.050 0.000 0.352 61 M C -2.588 173.691 176.300 -0.035 0.000 1.343 61 M CA -1.726 53.558 55.300 -0.026 0.000 1.115 61 M CB 0.899 33.408 32.600 -0.153 0.000 1.657 61 M HN 0.146 nan 8.290 nan 0.000 0.471 62 P HA 0.024 nan 4.420 nan 0.000 0.266 62 P C -0.226 177.093 177.300 0.032 0.000 1.195 62 P CA 0.139 63.245 63.100 0.010 0.000 0.768 62 P CB 0.618 32.328 31.700 0.017 0.000 0.838 63 A N 3.676 126.525 122.820 0.049 0.000 1.884 63 A HA -0.274 4.016 4.320 -0.050 0.000 0.219 63 A C 1.980 179.630 177.584 0.109 0.000 1.197 63 A CA 1.738 53.837 52.037 0.104 0.000 0.637 63 A CB -1.149 17.907 19.000 0.093 0.000 0.827 63 A HN 0.511 nan 8.150 nan 0.000 0.450 64 E N -0.258 119.974 120.200 0.054 0.000 2.153 64 E HA -0.150 4.170 4.350 -0.050 0.000 0.194 64 E C 2.022 178.611 176.600 -0.018 0.000 0.988 64 E CA 1.061 57.473 56.400 0.019 0.000 0.811 64 E CB -0.264 29.444 29.700 0.012 0.000 0.746 64 E HN 0.644 nan 8.360 nan 0.000 0.466 65 E N -0.105 120.090 120.200 -0.007 0.000 2.072 65 E HA -0.128 4.192 4.350 -0.050 0.000 0.190 65 E C 1.950 178.486 176.600 -0.107 0.000 0.982 65 E CA 0.346 56.717 56.400 -0.049 0.000 0.803 65 E CB -0.460 29.219 29.700 -0.035 0.000 0.755 65 E HN 0.233 nan 8.360 nan 0.000 0.453 66 F N 1.861 121.684 119.950 -0.213 0.000 2.075 66 F HA -0.211 4.286 4.527 -0.050 0.000 0.297 66 F C 2.241 177.889 175.800 -0.253 0.000 1.113 66 F CA 1.065 58.912 58.000 -0.255 0.000 1.218 66 F CB -0.492 38.419 39.000 -0.149 0.000 0.984 66 F HN -0.220 nan 8.300 nan 0.000 0.472 67 V N 0.570 120.316 119.914 -0.280 0.000 2.343 67 V HA -0.246 3.844 4.120 -0.050 0.000 0.247 67 V C 2.799 178.568 176.094 -0.541 0.000 1.051 67 V CA 1.916 63.964 62.300 -0.421 0.000 1.036 67 V CB -1.775 29.964 31.823 -0.141 0.000 0.654 67 V HN 0.557 nan 8.190 nan 0.000 0.451 68 G N -0.765 107.820 108.800 -0.358 0.000 2.442 68 G HA2 -0.348 3.582 3.960 -0.050 0.000 0.219 68 G HA3 -0.348 3.582 3.960 -0.050 0.000 0.219 68 G C 1.625 176.277 174.900 -0.413 0.000 1.141 68 G CA 1.308 46.217 45.100 -0.318 0.000 0.763 68 G HN 0.479 nan 8.290 nan 0.000 0.554 69 M N 0.981 120.251 119.600 -0.550 0.000 2.064 69 M HA -0.075 4.375 4.480 -0.050 0.000 0.260 69 M C 2.708 178.473 176.300 -0.891 0.000 1.073 69 M CA 2.217 56.983 55.300 -0.889 0.000 1.124 69 M CB -0.183 31.804 32.600 -1.022 0.000 1.326 69 M HN 0.174 nan 8.290 nan 0.000 0.410 70 V N -1.118 118.239 119.914 -0.929 0.000 2.515 70 V HA -0.120 3.970 4.120 -0.050 0.000 0.250 70 V C 2.066 177.556 176.094 -1.008 0.000 1.058 70 V CA 1.998 63.738 62.300 -0.934 0.000 1.064 70 V CB -1.720 29.443 31.823 -1.100 0.000 0.675 70 V HN 0.723 nan 8.190 nan 0.000 0.461 71 S N 1.362 116.311 115.700 -1.253 0.000 2.562 71 S HA 0.088 4.528 4.470 -0.050 0.000 0.221 71 S C 1.201 175.431 174.600 -0.616 0.000 0.975 71 S CA 0.279 57.585 58.200 -1.490 0.000 0.918 71 S CB -0.869 61.093 63.200 -2.064 0.000 0.772 71 S HN 1.063 nan 8.310 nan 0.000 0.531 72 S N 1.969 117.427 115.700 -0.402 0.000 2.579 72 S HA 0.173 4.613 4.470 -0.050 0.000 0.275 72 S C 1.032 175.614 174.600 -0.029 0.000 1.345 72 S CA -0.386 57.739 58.200 -0.125 0.000 1.031 72 S CB 0.701 63.941 63.200 0.067 0.000 0.892 72 S HN 0.621 nan 8.310 nan 0.000 0.529 73 K N 1.180 121.596 120.400 0.027 0.000 2.360 73 K HA -0.151 4.139 4.320 -0.050 0.000 0.201 73 K C 1.455 178.114 176.600 0.098 0.000 1.046 73 K CA 1.383 57.706 56.287 0.059 0.000 0.945 73 K CB -0.303 32.226 32.500 0.049 0.000 0.750 73 K HN 0.724 nan 8.250 nan 0.000 0.464 74 Q N 0.695 120.575 119.800 0.134 0.000 2.425 74 Q HA 0.076 4.386 4.340 -0.050 0.000 0.204 74 Q C 0.915 177.079 176.000 0.273 0.000 0.933 74 Q CA 0.160 56.077 55.803 0.191 0.000 0.939 74 Q CB 0.593 29.443 28.738 0.186 0.000 1.044 74 Q HN 0.193 nan 8.270 nan 0.000 0.513 75 V N -0.733 119.298 119.914 0.195 0.000 5.812 75 V HA 0.054 4.144 4.120 -0.050 0.000 0.138 75 V C 1.285 177.521 176.094 0.236 0.000 1.053 75 V CA -0.333 62.067 62.300 0.167 0.000 1.322 75 V CB -0.155 31.565 31.823 -0.172 0.000 2.412 75 V HN 0.084 nan 8.190 nan 0.000 0.316 76 L N 0.822 122.068 121.223 0.039 0.000 2.509 76 L HA 0.217 4.527 4.340 -0.050 0.000 0.222 76 L C 2.226 179.220 176.870 0.206 0.000 1.123 76 L CA 1.043 55.970 54.840 0.145 0.000 0.856 76 L CB -0.599 41.507 42.059 0.078 0.000 0.985 76 L HN 0.718 nan 8.230 nan 0.000 0.456 77 G N -0.851 108.004 108.800 0.093 0.000 2.598 77 G HA2 -0.191 3.739 3.960 -0.050 0.000 0.215 77 G HA3 -0.191 3.739 3.960 -0.050 0.000 0.215 77 G C 0.466 175.451 174.900 0.142 0.000 1.131 77 G CA -0.079 45.112 45.100 0.153 0.000 0.785 77 G HN 0.210 nan 8.290 nan 0.000 0.539 78 D N 0.999 121.474 120.400 0.126 0.000 2.382 78 D HA 0.090 4.700 4.640 -0.050 0.000 0.259 78 D C -0.832 175.527 176.300 0.098 0.000 1.224 78 D CA -2.102 51.960 54.000 0.103 0.000 0.894 78 D CB 1.784 42.647 40.800 0.104 0.000 1.127 78 D HN 0.106 nan 8.370 nan 0.000 0.487 79 P HA -0.089 nan 4.420 nan 0.000 0.226 79 P C 0.823 178.143 177.300 0.033 0.000 1.153 79 P CA 0.826 63.952 63.100 0.043 0.000 0.777 79 P CB 0.000 31.715 31.700 0.025 0.000 0.794 80 T N -3.367 111.226 114.554 0.065 0.000 3.188 80 T HA 0.257 4.577 4.350 -0.050 0.000 0.250 80 T C 0.354 175.174 174.700 0.201 0.000 1.077 80 T CA -0.395 61.771 62.100 0.110 0.000 0.967 80 T CB -0.546 68.388 68.868 0.111 0.000 1.006 80 T HN -0.085 nan 8.240 nan 0.000 0.552 81 L N 1.666 122.979 121.223 0.150 0.000 2.341 81 L HA 0.703 5.013 4.340 -0.050 0.000 0.278 81 L C -0.932 176.029 176.870 0.152 0.000 1.005 81 L CA -0.822 54.112 54.840 0.157 0.000 0.818 81 L CB 1.551 43.682 42.059 0.119 0.000 1.259 81 L HN -0.090 nan 8.230 nan 0.000 0.418 82 R N 2.667 123.271 120.500 0.172 0.000 2.637 82 R HA 0.810 5.120 4.340 -0.050 0.000 0.291 82 R C -0.644 175.671 176.300 0.024 0.000 0.963 82 R CA -0.345 55.822 56.100 0.112 0.000 0.901 82 R CB 1.908 32.313 30.300 0.175 0.000 1.160 82 R HN 0.882 nan 8.270 nan 0.000 0.457 83 T N -1.682 112.851 114.554 -0.035 0.000 2.787 83 T HA 0.461 4.781 4.350 -0.050 0.000 0.297 83 T C -1.017 173.589 174.700 -0.157 0.000 1.221 83 T CA -0.873 61.109 62.100 -0.197 0.000 1.006 83 T CB 2.476 71.235 68.868 -0.183 0.000 1.328 83 T HN 0.396 nan 8.240 nan 0.000 0.509 84 Q N 0.535 120.165 119.800 -0.283 0.000 2.334 84 Q HA 0.272 4.582 4.340 -0.050 0.000 0.249 84 Q C -1.749 174.117 176.000 -0.223 0.000 0.909 84 Q CA -0.505 55.212 55.803 -0.144 0.000 0.823 84 Q CB 0.915 29.596 28.738 -0.094 0.000 1.353 84 Q HN 0.900 nan 8.270 nan 0.000 0.433 85 H N 3.413 122.425 119.070 -0.096 0.000 2.820 85 H HA 0.194 4.720 4.556 -0.051 0.000 0.248 85 H C -1.046 174.280 175.328 -0.004 0.000 1.714 85 H CA -0.055 55.950 56.048 -0.072 0.000 1.334 85 H CB -0.270 29.357 29.762 -0.224 0.000 1.693 85 H HN 0.380 nan 8.280 nan 0.000 0.548 86 F N 2.502 122.414 119.950 -0.063 0.000 2.502 86 F HA 0.177 4.674 4.527 -0.051 0.000 0.371 86 F C 0.033 175.842 175.800 0.016 0.000 1.083 86 F CA -0.528 57.451 58.000 -0.036 0.000 1.174 86 F CB 0.060 39.017 39.000 -0.072 0.000 1.096 86 F HN 0.312 nan 8.300 nan 0.000 0.545 87 I N 6.326 126.756 120.570 -0.232 0.000 2.352 87 I HA 0.308 4.448 4.170 -0.050 0.000 0.290 87 I C 0.863 176.901 176.117 -0.132 0.000 1.036 87 I CA 0.074 61.306 61.300 -0.113 0.000 1.336 87 I CB 0.620 38.552 38.000 -0.114 0.000 1.407 87 I HN 0.716 nan 8.210 nan 0.000 0.497 88 G N 3.893 112.718 108.800 0.043 0.000 3.134 88 G HA2 0.495 4.425 3.960 -0.050 0.000 0.158 88 G HA3 0.495 4.425 3.960 -0.050 0.000 0.158 88 G C 0.219 175.162 174.900 0.071 0.000 1.334 88 G CA -0.548 44.607 45.100 0.091 0.000 1.001 88 G HN 0.721 nan 8.290 nan 0.000 0.600 89 G N -0.617 108.225 108.800 0.070 0.000 2.321 89 G HA2 0.410 4.340 3.960 -0.050 0.000 0.237 89 G HA3 0.410 4.340 3.960 -0.050 0.000 0.237 89 G C -0.399 174.495 174.900 -0.010 0.000 1.282 89 G CA 0.560 45.683 45.100 0.039 0.000 0.886 89 G HN 0.507 nan 8.290 nan 0.000 0.528 90 T N 2.039 116.565 114.554 -0.047 0.000 2.921 90 T HA 0.597 4.917 4.350 -0.050 0.000 0.297 90 T C 0.043 174.536 174.700 -0.346 0.000 1.013 90 T CA -0.696 61.258 62.100 -0.243 0.000 0.990 90 T CB 1.669 70.422 68.868 -0.191 0.000 1.023 90 T HN 0.913 nan 8.240 nan 0.000 0.447 91 R N 1.126 121.317 120.500 -0.515 0.000 2.854 91 R HA 0.817 5.127 4.340 -0.050 0.000 0.271 91 R C -1.738 174.215 176.300 -0.579 0.000 0.994 91 R CA -1.036 54.840 56.100 -0.373 0.000 0.945 91 R CB 1.689 31.895 30.300 -0.158 0.000 1.194 91 R HN 0.518 nan 8.270 nan 0.000 0.476 92 W N 0.081 121.386 121.300 0.009 0.000 2.820 92 W HA 0.504 5.134 4.660 -0.050 0.000 0.350 92 W C -0.742 175.793 176.519 0.026 0.000 1.116 92 W CA -0.676 56.668 57.345 -0.002 0.000 1.146 92 W CB 2.023 31.465 29.460 -0.032 0.000 1.433 92 W HN 0.496 nan 8.180 nan 0.000 0.561 93 E N 1.391 121.763 120.200 0.286 0.000 2.294 93 E HA 0.135 4.455 4.350 -0.050 0.000 0.272 93 E C -1.171 175.524 176.600 0.158 0.000 0.896 93 E CA -1.063 55.451 56.400 0.189 0.000 0.802 93 E CB 2.159 31.968 29.700 0.181 0.000 1.267 93 E HN 0.257 nan 8.360 nan 0.000 0.406 94 K N 3.022 123.497 120.400 0.124 0.000 2.312 94 K HA 0.193 4.483 4.320 -0.050 0.000 0.287 94 K C 0.369 177.042 176.600 0.121 0.000 1.062 94 K CA -0.114 56.239 56.287 0.111 0.000 0.934 94 K CB 0.870 33.424 32.500 0.091 0.000 1.027 94 K HN 0.291 nan 8.250 nan 0.000 0.478 95 V N 2.440 122.440 119.914 0.142 0.000 2.500 95 V HA -0.049 4.041 4.120 -0.050 0.000 0.243 95 V C 0.643 176.808 176.094 0.119 0.000 1.039 95 V CA 1.344 63.724 62.300 0.134 0.000 1.053 95 V CB 0.196 32.112 31.823 0.155 0.000 0.695 95 V HN 0.973 nan 8.190 nan 0.000 0.463 96 S N -1.863 113.921 115.700 0.140 0.000 2.727 96 S HA 0.281 4.721 4.470 -0.050 0.000 0.278 96 S C 0.596 175.285 174.600 0.149 0.000 1.186 96 S CA 0.051 58.322 58.200 0.118 0.000 0.836 96 S CB 1.605 64.861 63.200 0.094 0.000 1.186 96 S HN 0.183 nan 8.310 nan 0.000 0.499 97 E N 0.556 120.821 120.200 0.109 0.000 2.204 97 E HA -0.190 4.130 4.350 -0.050 0.000 0.195 97 E C 0.444 177.112 176.600 0.115 0.000 0.990 97 E CA 1.800 58.263 56.400 0.105 0.000 0.821 97 E CB -0.146 29.582 29.700 0.047 0.000 0.750 97 E HN 0.688 nan 8.360 nan 0.000 0.477 98 D N -0.635 119.825 120.400 0.101 0.000 2.513 98 D HA 0.073 4.683 4.640 -0.050 0.000 0.222 98 D C -0.519 175.922 176.300 0.235 0.000 1.210 98 D CA -0.110 53.903 54.000 0.022 0.000 0.825 98 D CB 0.111 40.869 40.800 -0.069 0.000 1.037 98 D HN 0.060 nan 8.370 nan 0.000 0.506 99 E N 0.050 120.472 120.200 0.370 0.000 2.256 99 E HA 0.572 4.892 4.350 -0.050 0.000 0.268 99 E C -1.298 175.512 176.600 0.351 0.000 0.877 99 E CA -0.931 55.699 56.400 0.383 0.000 0.757 99 E CB 3.126 32.959 29.700 0.222 0.000 1.183 99 E HN -0.127 nan 8.360 nan 0.000 0.418 100 V N 3.726 123.828 119.914 0.312 0.000 2.841 100 V HA 0.474 4.564 4.120 -0.050 0.000 0.310 100 V C -0.638 175.604 176.094 0.246 0.000 1.090 100 V CA -0.688 61.706 62.300 0.158 0.000 0.930 100 V CB 2.105 33.808 31.823 -0.199 0.000 1.014 100 V HN 0.614 nan 8.190 nan 0.000 0.425 101 I N 2.568 123.244 120.570 0.176 0.000 2.441 101 I HA 0.704 4.844 4.170 -0.050 0.000 0.295 101 I C 0.520 176.637 176.117 0.001 0.000 0.994 101 I CA -0.341 60.958 61.300 -0.002 0.000 1.144 101 I CB 2.025 39.945 38.000 -0.134 0.000 1.314 101 I HN 0.750 nan 8.210 nan 0.000 0.445 102 G N 5.089 113.774 108.800 -0.192 0.000 2.530 102 G HA2 0.561 4.491 3.960 -0.050 0.000 0.316 102 G HA3 0.561 4.491 3.960 -0.050 0.000 0.316 102 G C -1.648 172.592 174.900 -1.100 0.000 1.298 102 G CA -0.264 44.460 45.100 -0.627 0.000 0.948 102 G HN 0.375 nan 8.290 nan 0.000 0.486 103 Y N 2.483 122.183 120.300 -1.001 0.000 2.353 103 Y HA 0.376 4.897 4.550 -0.049 0.000 0.340 103 Y C 0.465 175.828 175.900 -0.895 0.000 0.972 103 Y CA -0.471 57.180 58.100 -0.750 0.000 1.157 103 Y CB 1.176 39.367 38.460 -0.448 0.000 1.157 103 Y HN 0.418 nan 8.280 nan 0.000 0.495 104 H N 3.085 121.967 119.070 -0.315 0.000 2.529 104 H HA 0.280 4.805 4.556 -0.050 0.000 0.348 104 H C -0.755 174.493 175.328 -0.133 0.000 1.079 104 H CA -0.937 54.949 56.048 -0.270 0.000 1.198 104 H CB 1.597 31.131 29.762 -0.381 0.000 1.521 104 H HN 0.644 nan 8.280 nan 0.000 0.514 105 Q N 1.925 121.755 119.800 0.050 0.000 2.327 105 Q HA 0.337 4.647 4.340 -0.050 0.000 0.254 105 Q C -0.698 175.357 176.000 0.091 0.000 0.952 105 Q CA -0.425 55.417 55.803 0.066 0.000 0.884 105 Q CB 1.240 30.023 28.738 0.075 0.000 1.224 105 Q HN 0.271 nan 8.270 nan 0.000 0.422 106 L N 2.040 123.315 121.223 0.086 0.000 2.401 106 L HA 0.468 4.778 4.340 -0.050 0.000 0.266 106 L C -0.823 176.059 176.870 0.020 0.000 0.991 106 L CA -0.316 54.580 54.840 0.095 0.000 0.818 106 L CB 2.007 44.146 42.059 0.133 0.000 1.321 106 L HN 0.442 nan 8.230 nan 0.000 0.413 107 R N 3.049 123.558 120.500 0.014 0.000 2.473 107 R HA 0.604 4.914 4.340 -0.050 0.000 0.303 107 R C -2.016 174.162 176.300 -0.204 0.000 1.002 107 R CA -0.405 55.596 56.100 -0.164 0.000 0.884 107 R CB 1.508 31.739 30.300 -0.116 0.000 1.173 107 R HN 0.397 nan 8.270 nan 0.000 0.464 108 V N 7.025 126.741 119.914 -0.330 0.000 2.266 108 V HA 0.346 4.436 4.120 -0.050 0.000 0.271 108 V C -2.021 173.839 176.094 -0.391 0.000 1.032 108 V CA -1.666 60.399 62.300 -0.392 0.000 0.806 108 V CB 1.227 32.805 31.823 -0.409 0.000 1.052 108 V HN 0.598 nan 8.190 nan 0.000 0.449 109 P HA 0.374 nan 4.420 nan 0.000 0.275 109 P C -0.982 176.146 177.300 -0.287 0.000 1.228 109 P CA -0.063 62.808 63.100 -0.382 0.000 0.786 109 P CB 1.044 32.313 31.700 -0.717 0.000 0.927 110 H N -0.131 119.042 119.070 0.171 0.000 2.717 110 H HA 0.547 5.073 4.556 -0.050 0.000 0.366 110 H C -0.404 174.954 175.328 0.050 0.000 1.132 110 H CA -0.446 55.645 56.048 0.072 0.000 1.180 110 H CB 2.130 31.925 29.762 0.055 0.000 1.678 110 H HN 0.337 nan 8.280 nan 0.000 0.537 111 Q N 2.338 122.183 119.800 0.076 0.000 2.269 111 Q HA 0.412 4.722 4.340 -0.050 0.000 0.263 111 Q C -1.177 174.748 176.000 -0.124 0.000 0.983 111 Q CA -0.773 54.982 55.803 -0.079 0.000 0.777 111 Q CB 1.398 30.063 28.738 -0.122 0.000 1.273 111 Q HN 0.601 nan 8.270 nan 0.000 0.440 112 R N 2.252 122.627 120.500 -0.208 0.000 2.540 112 R HA 0.496 4.806 4.340 -0.050 0.000 0.287 112 R C -1.135 174.983 176.300 -0.304 0.000 0.980 112 R CA -0.434 55.590 56.100 -0.126 0.000 0.966 112 R CB 1.180 31.429 30.300 -0.084 0.000 1.106 112 R HN 0.497 nan 8.270 nan 0.000 0.480 113 Y N 0.268 120.554 120.300 -0.023 0.000 2.549 113 Y HA 0.207 4.726 4.550 -0.052 0.000 0.339 113 Y C 1.314 177.204 175.900 -0.018 0.000 1.053 113 Y CA -0.844 57.243 58.100 -0.021 0.000 1.105 113 Y CB 1.543 39.993 38.460 -0.017 0.000 1.258 113 Y HN 0.483 nan 8.280 nan 0.000 0.478 114 K N 0.310 120.791 120.400 0.136 0.000 2.032 114 K HA -0.162 4.128 4.320 -0.050 0.000 0.209 114 K C -0.637 176.005 176.600 0.071 0.000 1.048 114 K CA 2.323 58.653 56.287 0.071 0.000 0.927 114 K CB 0.020 32.550 32.500 0.051 0.000 0.712 114 K HN 0.953 nan 8.250 nan 0.000 0.441 115 D N -3.989 116.462 120.400 0.084 0.000 2.677 115 D HA -0.013 4.597 4.640 -0.050 0.000 0.298 115 D C 0.307 176.621 176.300 0.024 0.000 1.250 115 D CA -0.340 53.688 54.000 0.047 0.000 0.888 115 D CB 0.740 41.556 40.800 0.027 0.000 1.397 115 D HN -0.028 nan 8.370 nan 0.000 0.461 116 T N -3.375 111.177 114.554 -0.002 0.000 3.139 116 T HA -0.138 4.182 4.350 -0.050 0.000 0.267 116 T C 1.530 176.190 174.700 -0.066 0.000 1.164 116 T CA 1.542 63.620 62.100 -0.037 0.000 1.075 116 T CB -1.157 67.696 68.868 -0.025 0.000 0.904 116 T HN 0.619 nan 8.240 nan 0.000 0.540 117 T N -0.809 113.717 114.554 -0.047 0.000 3.067 117 T HA 0.101 4.421 4.350 -0.050 0.000 0.261 117 T C 1.199 175.840 174.700 -0.098 0.000 1.110 117 T CA 0.244 62.312 62.100 -0.054 0.000 1.113 117 T CB -0.498 68.358 68.868 -0.021 0.000 0.917 117 T HN 0.286 nan 8.240 nan 0.000 0.499 118 M N 0.114 119.626 119.600 -0.148 0.000 2.576 118 M HA -0.185 4.265 4.480 -0.050 0.000 0.200 118 M C 0.464 176.732 176.300 -0.053 0.000 0.487 118 M CA 0.769 55.854 55.300 -0.358 0.000 0.553 118 M CB -2.483 29.739 32.600 -0.630 0.000 2.042 118 M HN 0.492 nan 8.290 nan 0.000 0.758 119 K N 0.077 120.519 120.400 0.070 0.000 2.334 119 K HA 0.187 4.477 4.320 -0.050 0.000 0.195 119 K C 0.770 177.451 176.600 0.135 0.000 1.045 119 K CA 0.366 56.707 56.287 0.090 0.000 1.004 119 K CB 0.805 33.329 32.500 0.039 0.000 0.837 119 K HN 0.526 nan 8.250 nan 0.000 0.510 120 E N 1.522 121.831 120.200 0.181 0.000 2.218 120 E HA 0.176 4.496 4.350 -0.050 0.000 0.263 120 E C -1.342 175.284 176.600 0.043 0.000 0.879 120 E CA -0.483 55.974 56.400 0.096 0.000 0.762 120 E CB 1.765 31.494 29.700 0.049 0.000 1.166 120 E HN -0.211 nan 8.360 nan 0.000 0.415 121 V N 4.510 124.358 119.914 -0.110 0.000 2.427 121 V HA 0.058 4.148 4.120 -0.050 0.000 0.268 121 V C 1.320 177.285 176.094 -0.215 0.000 1.046 121 V CA 0.554 62.646 62.300 -0.347 0.000 0.970 121 V CB 0.911 32.517 31.823 -0.361 0.000 1.001 121 V HN 0.909 nan 8.190 nan 0.000 0.476 122 T N 1.346 115.774 114.554 -0.210 0.000 3.014 122 T HA 0.374 4.694 4.350 -0.050 0.000 0.250 122 T C 0.279 174.898 174.700 -0.135 0.000 1.060 122 T CA 0.132 62.156 62.100 -0.127 0.000 1.040 122 T CB 0.383 69.207 68.868 -0.074 0.000 0.971 122 T HN 0.451 nan 8.240 nan 0.000 0.497 123 M N 0.101 119.591 119.600 -0.183 0.000 2.562 123 M HA 0.495 4.945 4.480 -0.050 0.000 0.281 123 M C -2.335 173.848 176.300 -0.196 0.000 1.195 123 M CA -0.610 54.594 55.300 -0.160 0.000 0.888 123 M CB 2.330 34.858 32.600 -0.120 0.000 1.731 123 M HN -0.076 nan 8.290 nan 0.000 0.493 124 K N 0.847 121.134 120.400 -0.189 0.000 2.502 124 K HA 0.856 5.146 4.320 -0.050 0.000 0.257 124 K C -1.125 175.426 176.600 -0.083 0.000 0.938 124 K CA -0.936 55.222 56.287 -0.214 0.000 0.819 124 K CB 2.645 34.804 32.500 -0.567 0.000 1.333 124 K HN 0.821 nan 8.250 nan 0.000 0.434 125 G N 1.993 110.806 108.800 0.021 0.000 2.455 125 G HA2 0.264 4.194 3.960 -0.050 0.000 0.298 125 G HA3 0.264 4.194 3.960 -0.050 0.000 0.298 125 G C -1.851 173.279 174.900 0.382 0.000 1.349 125 G CA -0.594 44.619 45.100 0.187 0.000 1.220 125 G HN 0.639 nan 8.290 nan 0.000 0.598 126 H N 1.043 120.241 119.070 0.214 0.000 2.511 126 H HA 0.670 5.196 4.556 -0.051 0.000 0.328 126 H C 0.312 175.342 175.328 -0.496 0.000 1.044 126 H CA -0.616 55.382 56.048 -0.083 0.000 1.212 126 H CB 2.188 31.897 29.762 -0.089 0.000 1.428 126 H HN 0.726 nan 8.280 nan 0.000 0.483 127 A N 2.978 125.409 122.820 -0.647 0.000 2.306 127 A HA 0.379 4.669 4.320 -0.050 0.000 0.314 127 A C -0.887 176.165 177.584 -0.886 0.000 1.164 127 A CA -0.683 50.795 52.037 -0.932 0.000 0.822 127 A CB 0.125 18.342 19.000 -1.305 0.000 1.130 127 A HN 0.801 nan 8.150 nan 0.000 0.496 128 H N 0.616 119.355 119.070 -0.552 0.000 2.511 128 H HA 0.641 5.168 4.556 -0.050 0.000 0.328 128 H C -0.069 175.121 175.328 -0.229 0.000 1.044 128 H CA 0.066 55.849 56.048 -0.443 0.000 1.212 128 H CB 1.666 30.956 29.762 -0.787 0.000 1.428 128 H HN 0.613 nan 8.280 nan 0.000 0.483 129 S N 2.029 117.711 115.700 -0.030 0.000 2.627 129 S HA 0.826 5.266 4.470 -0.050 0.000 0.283 129 S C -1.225 173.415 174.600 0.067 0.000 1.127 129 S CA -0.625 57.595 58.200 0.034 0.000 0.863 129 S CB 1.137 64.354 63.200 0.028 0.000 1.121 129 S HN 0.742 nan 8.310 nan 0.000 0.479 130 A N 3.135 126.002 122.820 0.079 0.000 2.328 130 A HA 0.529 4.819 4.320 -0.050 0.000 0.318 130 A C -0.458 177.156 177.584 0.051 0.000 1.347 130 A CA -0.690 51.388 52.037 0.069 0.000 0.842 130 A CB -0.037 19.012 19.000 0.082 0.000 1.148 130 A HN 0.807 nan 8.150 nan 0.000 0.499 131 N N 2.099 120.799 118.700 0.001 0.000 2.434 131 N HA 0.355 5.065 4.740 -0.050 0.000 0.272 131 N C -1.115 174.225 175.510 -0.283 0.000 1.040 131 N CA -0.262 52.749 53.050 -0.065 0.000 0.956 131 N CB 1.748 40.198 38.487 -0.063 0.000 1.108 131 N HN 0.678 nan 8.380 nan 0.000 0.481 132 L N 3.929 124.953 121.223 -0.332 0.000 2.272 132 L HA 0.365 4.675 4.340 -0.050 0.000 0.289 132 L C -0.808 175.666 176.870 -0.660 0.000 1.032 132 L CA -0.595 53.799 54.840 -0.743 0.000 0.810 132 L CB 0.494 42.051 42.059 -0.837 0.000 1.205 132 L HN 0.572 nan 8.230 nan 0.000 0.422 133 H N 4.512 123.050 119.070 -0.886 0.000 2.495 133 H HA 0.329 4.856 4.556 -0.049 0.000 0.348 133 H C -1.250 173.408 175.328 -1.116 0.000 1.113 133 H CA -0.899 54.554 56.048 -0.991 0.000 1.195 133 H CB 1.601 30.880 29.762 -0.806 0.000 1.521 133 H HN 0.538 nan 8.280 nan 0.000 0.509 134 W N 3.198 124.003 121.300 -0.825 0.000 2.433 134 W HA 0.232 4.861 4.660 -0.052 0.000 0.315 134 W C -1.089 174.941 176.519 -0.816 0.000 1.087 134 W CA -0.598 56.390 57.345 -0.594 0.000 1.205 134 W CB 0.853 30.078 29.460 -0.392 0.000 1.288 134 W HN 0.562 nan 8.180 nan 0.000 0.504 135 Y N 2.154 122.508 120.300 0.089 0.000 2.409 135 Y HA 0.373 4.894 4.550 -0.049 0.000 0.343 135 Y C 0.247 176.354 175.900 0.345 0.000 0.973 135 Y CA -1.096 57.092 58.100 0.147 0.000 1.064 135 Y CB 1.647 40.172 38.460 0.107 0.000 1.207 135 Y HN 0.011 nan 8.280 nan 0.000 0.452 136 K N 2.152 122.843 120.400 0.485 0.000 2.378 136 K HA 0.331 4.621 4.320 -0.050 0.000 0.252 136 K C -1.101 175.596 176.600 0.162 0.000 0.931 136 K CA -1.015 55.469 56.287 0.328 0.000 0.794 136 K CB 2.542 35.116 32.500 0.123 0.000 1.181 136 K HN 0.590 nan 8.250 nan 0.000 0.425 137 K N 3.739 123.968 120.400 -0.286 0.000 2.267 137 K HA 0.359 4.649 4.320 -0.050 0.000 0.282 137 K C -0.654 175.743 176.600 -0.339 0.000 1.078 137 K CA -0.227 55.623 56.287 -0.728 0.000 0.903 137 K CB 0.264 31.876 32.500 -1.480 0.000 1.111 137 K HN 0.524 nan 8.250 nan 0.000 0.475 138 I N 4.374 124.814 120.570 -0.218 0.000 2.410 138 I HA 0.127 4.267 4.170 -0.050 0.000 0.286 138 I C -0.573 175.471 176.117 -0.122 0.000 1.009 138 I CA -0.728 60.496 61.300 -0.126 0.000 1.111 138 I CB 1.760 39.728 38.000 -0.054 0.000 1.262 138 I HN 0.756 nan 8.210 nan 0.000 0.443 139 D N 5.417 125.749 120.400 -0.113 0.000 2.689 139 D HA -0.188 4.422 4.640 -0.050 0.000 0.237 139 D C 1.136 177.368 176.300 -0.113 0.000 1.148 139 D CA 1.590 55.534 54.000 -0.092 0.000 0.656 139 D CB -0.954 39.812 40.800 -0.057 0.000 1.050 139 D HN 1.162 nan 8.370 nan 0.000 0.426 140 G N -2.215 106.482 108.800 -0.171 0.000 2.184 140 G HA2 -0.290 3.640 3.960 -0.050 0.000 0.264 140 G HA3 -0.290 3.640 3.960 -0.050 0.000 0.264 140 G C 0.316 175.081 174.900 -0.224 0.000 0.975 140 G CA 0.431 45.415 45.100 -0.194 0.000 0.642 140 G HN 0.693 nan 8.290 nan 0.000 0.536 141 V N -0.284 119.498 119.914 -0.221 0.000 2.540 141 V HA 0.614 4.704 4.120 -0.050 0.000 0.302 141 V C 0.098 176.093 176.094 -0.166 0.000 1.035 141 V CA -1.145 61.067 62.300 -0.147 0.000 0.873 141 V CB 1.436 33.238 31.823 -0.035 0.000 0.992 141 V HN 0.301 nan 8.190 nan 0.000 0.428 142 W N 4.357 125.660 121.300 0.006 0.000 2.303 142 W HA 0.421 5.050 4.660 -0.051 0.000 0.318 142 W C 0.520 177.100 176.519 0.101 0.000 1.362 142 W CA -0.157 57.210 57.345 0.036 0.000 1.234 142 W CB 0.636 30.078 29.460 -0.030 0.000 1.248 142 W HN 0.277 nan 8.180 nan 0.000 0.546 143 K N 3.499 124.143 120.400 0.407 0.000 2.267 143 K HA 0.348 4.638 4.320 -0.050 0.000 0.246 143 K C -1.155 175.695 176.600 0.417 0.000 0.954 143 K CA -1.385 55.105 56.287 0.337 0.000 0.824 143 K CB 1.791 34.409 32.500 0.196 0.000 1.167 143 K HN 0.320 nan 8.250 nan 0.000 0.431 144 F N 1.576 121.652 119.950 0.211 0.000 2.466 144 F HA 0.185 4.681 4.527 -0.052 0.000 0.363 144 F C 0.716 176.475 175.800 -0.069 0.000 1.109 144 F CA 0.049 58.076 58.000 0.045 0.000 1.161 144 F CB 0.568 39.566 39.000 -0.003 0.000 1.117 144 F HN 0.652 nan 8.300 nan 0.000 0.539 145 A N 4.399 127.016 122.820 -0.338 0.000 2.430 145 A HA 0.669 4.959 4.320 -0.050 0.000 0.243 145 A C 0.699 178.087 177.584 -0.326 0.000 1.254 145 A CA 0.432 52.335 52.037 -0.223 0.000 0.914 145 A CB -0.681 18.258 19.000 -0.102 0.000 0.998 145 A HN 1.174 nan 8.150 nan 0.000 0.515 146 G N -0.868 107.561 108.800 -0.619 0.000 2.361 146 G HA2 0.485 4.415 3.960 -0.050 0.000 0.305 146 G HA3 0.485 4.415 3.960 -0.050 0.000 0.305 146 G C -1.234 173.398 174.900 -0.447 0.000 1.367 146 G CA -0.238 44.654 45.100 -0.347 0.000 0.951 146 G HN 1.235 nan 8.290 nan 0.000 0.615 147 L N -2.629 118.563 121.223 -0.051 0.000 2.540 147 L HA 0.985 5.295 4.340 -0.050 0.000 0.256 147 L C -1.158 175.797 176.870 0.142 0.000 1.001 147 L CA -1.184 53.575 54.840 -0.136 0.000 0.843 147 L CB 2.570 44.511 42.059 -0.196 0.000 1.436 147 L HN 0.756 nan 8.230 nan 0.000 0.410 148 K N 2.280 122.689 120.400 0.016 0.000 2.756 148 K HA 0.528 4.818 4.320 -0.050 0.000 0.218 148 K C -2.837 173.845 176.600 0.138 0.000 1.057 148 K CA -1.327 55.036 56.287 0.127 0.000 1.056 148 K CB 1.847 34.336 32.500 -0.019 0.000 1.235 148 K HN 0.426 nan 8.250 nan 0.000 0.547 149 P HA 0.122 nan 4.420 nan 0.000 0.276 149 P C -1.214 176.201 177.300 0.192 0.000 1.230 149 P CA -0.227 63.004 63.100 0.218 0.000 0.776 149 P CB 0.812 32.657 31.700 0.240 0.000 0.888 150 D N 3.458 123.948 120.400 0.150 0.000 2.408 150 D HA 0.189 4.799 4.640 -0.050 0.000 0.261 150 D C -0.577 175.811 176.300 0.146 0.000 1.190 150 D CA -0.334 53.760 54.000 0.157 0.000 0.910 150 D CB 0.044 40.924 40.800 0.134 0.000 1.097 150 D HN 0.044 nan 8.370 nan 0.000 0.522 151 I N 3.873 124.544 120.570 0.168 0.000 2.436 151 I HA 0.127 4.267 4.170 -0.050 0.000 0.289 151 I C 1.519 177.753 176.117 0.195 0.000 1.083 151 I CA -0.107 61.276 61.300 0.139 0.000 1.372 151 I CB 0.988 39.094 38.000 0.178 0.000 1.408 151 I HN 0.265 nan 8.210 nan 0.000 0.516 152 R N 6.435 127.052 120.500 0.194 0.000 2.080 152 R HA 0.086 4.396 4.340 -0.050 0.000 0.222 152 R C -0.154 176.412 176.300 0.442 0.000 1.107 152 R CA 1.103 57.383 56.100 0.300 0.000 0.980 152 R CB 0.235 30.750 30.300 0.358 0.000 0.879 152 R HN 0.807 nan 8.270 nan 0.000 0.439 153 W N -2.712 118.678 121.300 0.150 0.000 3.057 153 W HA 0.627 5.257 4.660 -0.049 0.000 0.328 153 W C -1.053 175.618 176.519 0.253 0.000 1.232 153 W CA -1.138 56.304 57.345 0.162 0.000 1.187 153 W CB 0.261 29.767 29.460 0.076 0.000 1.417 153 W HN 0.023 nan 8.180 nan 0.000 0.569 154 G N 0.610 109.644 108.800 0.389 0.000 2.563 154 G HA2 0.497 4.427 3.960 -0.050 0.000 0.302 154 G HA3 0.497 4.427 3.960 -0.050 0.000 0.302 154 G C -1.842 173.238 174.900 0.301 0.000 1.301 154 G CA -0.746 44.457 45.100 0.173 0.000 0.965 154 G HN 0.555 nan 8.290 nan 0.000 0.480 155 E N 0.405 120.693 120.200 0.146 0.000 2.242 155 E HA 0.600 4.920 4.350 -0.050 0.000 0.275 155 E C 0.001 176.594 176.600 -0.011 0.000 1.002 155 E CA -0.383 56.053 56.400 0.060 0.000 0.841 155 E CB 0.787 30.488 29.700 0.003 0.000 1.109 155 E HN 0.361 nan 8.360 nan 0.000 0.394 156 F N 0.908 120.864 119.950 0.011 0.000 2.183 156 F HA -0.348 4.148 4.527 -0.051 0.000 0.318 156 F C 0.455 176.261 175.800 0.010 0.000 0.958 156 F CA 1.242 59.212 58.000 -0.050 0.000 0.912 156 F CB -0.812 38.063 39.000 -0.209 0.000 4.135 156 F HN 0.578 nan 8.300 nan 0.000 0.137 157 D N 0.456 120.990 120.400 0.223 0.000 3.088 157 D HA 0.208 4.818 4.640 -0.050 0.000 0.310 157 D C 0.918 177.282 176.300 0.107 0.000 1.351 157 D CA -0.152 53.924 54.000 0.126 0.000 0.921 157 D CB -0.344 40.489 40.800 0.056 0.000 1.045 157 D HN 0.272 nan 8.370 nan 0.000 0.504 158 F N 2.773 122.748 119.950 0.042 0.000 2.161 158 F HA -0.215 4.283 4.527 -0.047 0.000 0.300 158 F C 1.954 177.787 175.800 0.056 0.000 1.089 158 F CA 1.488 59.497 58.000 0.014 0.000 1.282 158 F CB 0.196 39.225 39.000 0.049 0.000 1.010 158 F HN 0.069 nan 8.300 nan 0.000 0.485 159 D N -0.006 120.356 120.400 -0.064 0.000 2.221 159 D HA -0.243 4.367 4.640 -0.050 0.000 0.204 159 D C 1.867 178.070 176.300 -0.162 0.000 0.982 159 D CA 1.278 55.211 54.000 -0.111 0.000 0.857 159 D CB -0.733 40.086 40.800 0.031 0.000 0.934 159 D HN 0.385 nan 8.370 nan 0.000 0.475 160 R N -0.479 119.933 120.500 -0.145 0.000 2.312 160 R HA 0.197 4.507 4.340 -0.050 0.000 0.205 160 R C 2.185 178.372 176.300 -0.188 0.000 0.904 160 R CA -0.375 55.651 56.100 -0.124 0.000 1.052 160 R CB 0.288 30.545 30.300 -0.071 0.000 1.014 160 R HN 0.128 nan 8.270 nan 0.000 0.503 161 I N 0.297 120.668 120.570 -0.332 0.000 2.163 161 I HA -0.229 3.911 4.170 -0.050 0.000 0.243 161 I C 0.790 176.590 176.117 -0.529 0.000 1.085 161 I CA 1.734 62.742 61.300 -0.488 0.000 1.347 161 I CB -0.323 37.228 38.000 -0.747 0.000 1.044 161 I HN 0.047 nan 8.210 nan 0.000 0.408 162 F N 0.811 120.654 119.950 -0.178 0.000 2.975 162 F HA 0.214 4.710 4.527 -0.052 0.000 0.311 162 F C 1.772 177.555 175.800 -0.028 0.000 1.239 162 F CA -0.432 57.541 58.000 -0.045 0.000 1.282 162 F CB -0.447 38.589 39.000 0.060 0.000 1.071 162 F HN 0.072 nan 8.300 nan 0.000 0.516 163 E N 0.406 120.643 120.200 0.061 0.000 2.051 163 E HA -0.207 4.113 4.350 -0.050 0.000 0.192 163 E C 1.350 177.986 176.600 0.059 0.000 0.991 163 E CA 1.763 58.181 56.400 0.031 0.000 0.799 163 E CB 0.240 29.934 29.700 -0.010 0.000 0.748 163 E HN 0.322 nan 8.360 nan 0.000 0.449 164 D N -0.484 119.963 120.400 0.078 0.000 2.087 164 D HA -0.142 4.468 4.640 -0.050 0.000 0.192 164 D C 1.843 178.206 176.300 0.106 0.000 0.993 164 D CA 1.487 55.531 54.000 0.072 0.000 0.828 164 D CB -0.923 39.927 40.800 0.083 0.000 0.968 164 D HN 0.351 nan 8.370 nan 0.000 0.448 165 G N 0.683 109.615 108.800 0.219 0.000 2.476 165 G HA2 -0.329 3.601 3.960 -0.050 0.000 0.218 165 G HA3 -0.329 3.601 3.960 -0.050 0.000 0.218 165 G C 1.691 176.751 174.900 0.265 0.000 1.164 165 G CA 0.899 46.184 45.100 0.308 0.000 0.768 165 G HN 0.238 nan 8.290 nan 0.000 0.560 166 R N 0.352 120.964 120.500 0.186 0.000 2.105 166 R HA -0.053 4.257 4.340 -0.050 0.000 0.239 166 R C 2.557 178.892 176.300 0.058 0.000 1.135 166 R CA 1.508 57.661 56.100 0.088 0.000 0.967 166 R CB -0.247 30.025 30.300 -0.046 0.000 0.861 166 R HN 0.509 nan 8.270 nan 0.000 0.442 167 E N -0.661 119.557 120.200 0.029 0.000 2.158 167 E HA -0.076 4.244 4.350 -0.050 0.000 0.191 167 E C 1.739 178.310 176.600 -0.047 0.000 0.982 167 E CA 1.272 57.667 56.400 -0.009 0.000 0.823 167 E CB 0.123 29.812 29.700 -0.019 0.000 0.766 167 E HN 0.275 nan 8.360 nan 0.000 0.468 168 T N 0.393 114.884 114.554 -0.105 0.000 2.770 168 T HA -0.041 4.279 4.350 -0.050 0.000 0.258 168 T C 1.272 175.725 174.700 -0.412 0.000 1.039 168 T CA 0.956 62.850 62.100 -0.342 0.000 1.143 168 T CB -0.136 68.380 68.868 -0.585 0.000 0.866 168 T HN 0.079 nan 8.240 nan 0.000 0.428 169 F N 0.983 121.008 119.950 0.124 0.000 2.714 169 F HA 0.426 4.963 4.527 0.016 0.000 0.294 169 F C 1.653 177.628 175.800 0.292 0.000 1.120 169 F CA -0.723 57.413 58.000 0.226 0.000 1.398 169 F CB -0.225 38.913 39.000 0.230 0.000 1.120 169 F HN 0.132 nan 8.300 nan 0.000 0.589 170 G N 0.000 108.981 108.800 0.301 0.000 5.446 170 G HA2 0.000 3.930 3.960 -0.050 0.000 0.244 170 G HA3 0.000 3.930 3.960 -0.050 0.000 0.244 170 G CA 0.000 45.221 45.100 0.203 0.000 0.502 170 G HN 0.000 nan 8.290 nan 0.000 0.925