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 1jc5_1_A DATA FIRST_RESID 3 DATA SEQUENCE NEDLFICIDH VAYACPDADE ASKYYQETFG WHELHREENP EQGVVEIMMA DATA SEQUENCE PAAKLTEHMT QVQVMAPLND ESTVAKWLAK HNGRAGLHHM AWRVDDIDAV DATA SEQUENCE SATLRERGVQ LLYDEPKLGT GGNRINFMHP KSGKGVLIEL TQYPK 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.499 175.510 -0.018 0.000 1.280 3 N CA 0.000 53.044 53.050 -0.010 0.000 0.885 3 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 4 E N -0.264 119.922 120.200 -0.023 0.000 2.374 4 E HA 0.187 4.539 4.350 0.003 0.000 0.281 4 E C -2.185 174.387 176.600 -0.047 0.000 1.170 4 E CA -0.778 55.602 56.400 -0.034 0.000 0.919 4 E CB 0.431 30.106 29.700 -0.041 0.000 1.218 4 E HN 0.335 nan 8.360 nan 0.000 0.425 5 D N 1.884 122.253 120.400 -0.051 0.000 2.325 5 D HA 0.207 4.849 4.640 0.003 0.000 0.251 5 D C 0.668 176.882 176.300 -0.144 0.000 1.196 5 D CA -0.073 53.890 54.000 -0.062 0.000 0.866 5 D CB 1.223 42.004 40.800 -0.032 0.000 1.101 5 D HN 0.391 nan 8.370 nan 0.000 0.476 6 L N 1.838 122.893 121.223 -0.279 0.000 2.592 6 L HA 0.185 4.527 4.340 0.003 0.000 0.227 6 L C -0.173 176.131 176.870 -0.943 0.000 1.127 6 L CA 0.318 54.792 54.840 -0.611 0.000 0.884 6 L CB -0.068 41.502 42.059 -0.816 0.000 1.065 6 L HN 0.167 nan 8.230 nan 0.000 0.457 7 F N -1.333 118.616 119.950 -0.002 0.000 2.561 7 F HA 0.357 4.885 4.527 0.001 0.000 0.313 7 F C 0.774 176.546 175.800 -0.047 0.000 1.126 7 F CA -0.848 57.143 58.000 -0.016 0.000 0.918 7 F CB 1.241 40.207 39.000 -0.057 0.000 1.199 7 F HN -0.233 nan 8.300 nan 0.000 0.444 8 I N 1.206 121.865 120.570 0.147 0.000 2.406 8 I HA -0.030 4.142 4.170 0.003 0.000 0.249 8 I C 0.605 176.802 176.117 0.133 0.000 1.122 8 I CA 0.820 62.178 61.300 0.097 0.000 1.431 8 I CB 0.022 38.026 38.000 0.006 0.000 1.087 8 I HN 0.731 nan 8.210 nan 0.000 0.424 9 C N -1.875 117.467 119.300 0.069 0.000 2.959 9 C HA 0.331 4.793 4.460 0.003 0.000 0.327 9 C C -0.712 174.245 174.990 -0.055 0.000 1.315 9 C CA -1.762 57.260 59.018 0.006 0.000 1.216 9 C CB 0.025 27.834 27.740 0.115 0.000 1.343 9 C HN 0.074 nan 8.230 nan 0.000 0.454 10 I N 1.988 122.506 120.570 -0.087 0.000 2.436 10 I HA 0.160 4.332 4.170 0.003 0.000 0.289 10 I C 1.204 177.377 176.117 0.093 0.000 1.083 10 I CA 0.641 61.943 61.300 0.003 0.000 1.372 10 I CB 0.771 38.784 38.000 0.022 0.000 1.408 10 I HN 0.880 nan 8.210 nan 0.000 0.516 11 D N 5.530 126.007 120.400 0.128 0.000 2.091 11 D HA -0.097 4.545 4.640 0.003 0.000 0.199 11 D C 0.404 176.852 176.300 0.247 0.000 0.980 11 D CA 1.539 55.642 54.000 0.172 0.000 0.831 11 D CB 0.376 41.310 40.800 0.224 0.000 0.987 11 D HN 0.668 nan 8.370 nan 0.000 0.460 12 H N -3.273 115.888 119.070 0.152 0.000 3.003 12 H HA 0.434 4.993 4.556 0.004 0.000 0.327 12 H C -1.667 173.708 175.328 0.078 0.000 1.353 12 H CA -1.013 55.106 56.048 0.119 0.000 1.142 12 H CB 0.464 30.286 29.762 0.100 0.000 1.864 12 H HN -0.180 nan 8.280 nan 0.000 0.529 13 V N 1.372 121.400 119.914 0.189 0.000 2.357 13 V HA 0.517 4.639 4.120 0.003 0.000 0.284 13 V C 0.521 176.665 176.094 0.083 0.000 1.018 13 V CA -0.426 61.921 62.300 0.079 0.000 0.841 13 V CB 0.751 32.635 31.823 0.101 0.000 0.991 13 V HN 0.941 nan 8.190 nan 0.000 0.437 14 A N 5.128 127.902 122.820 -0.077 0.000 2.362 14 A HA 0.603 4.925 4.320 0.003 0.000 0.276 14 A C -0.949 176.636 177.584 0.001 0.000 1.153 14 A CA -0.158 51.818 52.037 -0.101 0.000 0.813 14 A CB 0.076 18.802 19.000 -0.457 0.000 1.081 14 A HN 0.890 nan 8.150 nan 0.000 0.507 15 Y N 2.844 123.075 120.300 -0.115 0.000 2.328 15 Y HA 0.571 5.123 4.550 0.003 0.000 0.333 15 Y C 0.002 175.814 175.900 -0.146 0.000 0.958 15 Y CA -1.055 56.990 58.100 -0.093 0.000 1.167 15 Y CB 1.012 39.442 38.460 -0.050 0.000 1.151 15 Y HN 0.843 nan 8.280 nan 0.000 0.470 16 A N 5.439 127.939 122.820 -0.534 0.000 2.301 16 A HA 0.784 5.106 4.320 0.003 0.000 0.312 16 A C -0.624 176.597 177.584 -0.606 0.000 1.182 16 A CA 0.117 51.803 52.037 -0.585 0.000 0.826 16 A CB -0.294 18.261 19.000 -0.742 0.000 1.134 16 A HN 1.220 nan 8.150 nan 0.000 0.501 17 C N 0.483 119.515 119.300 -0.447 0.000 3.288 17 C HA 0.778 5.240 4.460 0.003 0.000 0.318 17 C C -2.198 172.705 174.990 -0.145 0.000 1.356 17 C CA -0.977 57.851 59.018 -0.317 0.000 1.359 17 C CB 1.419 28.899 27.740 -0.433 0.000 1.688 17 C HN 0.562 nan 8.230 nan 0.000 0.467 18 P HA 0.058 nan 4.420 nan 0.000 0.225 18 P C -0.210 177.067 177.300 -0.039 0.000 1.156 18 P CA 1.588 64.665 63.100 -0.039 0.000 0.787 18 P CB 0.208 31.899 31.700 -0.015 0.000 0.802 19 D N -0.813 119.562 120.400 -0.041 0.000 2.479 19 D HA 0.367 5.009 4.640 0.003 0.000 0.246 19 D C 0.711 177.001 176.300 -0.017 0.000 1.336 19 D CA -0.544 53.442 54.000 -0.023 0.000 0.967 19 D CB 1.797 42.593 40.800 -0.006 0.000 1.275 19 D HN -0.182 nan 8.370 nan 0.000 0.577 20 A N 3.534 126.339 122.820 -0.026 0.000 1.930 20 A HA -0.148 4.174 4.320 0.003 0.000 0.217 20 A C 1.724 179.316 177.584 0.013 0.000 1.175 20 A CA 1.158 53.185 52.037 -0.016 0.000 0.627 20 A CB -0.048 18.931 19.000 -0.034 0.000 0.815 20 A HN 0.601 nan 8.150 nan 0.000 0.443 21 D N -0.646 119.760 120.400 0.011 0.000 2.097 21 D HA -0.179 4.463 4.640 0.003 0.000 0.195 21 D C 1.943 178.272 176.300 0.048 0.000 0.989 21 D CA 1.541 55.554 54.000 0.023 0.000 0.827 21 D CB -0.170 40.638 40.800 0.013 0.000 0.966 21 D HN 0.679 nan 8.370 nan 0.000 0.456 22 E N 0.299 120.528 120.200 0.048 0.000 2.085 22 E HA -0.191 4.161 4.350 0.003 0.000 0.194 22 E C 1.967 178.641 176.600 0.123 0.000 0.994 22 E CA 1.114 57.555 56.400 0.067 0.000 0.801 22 E CB 0.012 29.736 29.700 0.041 0.000 0.743 22 E HN 0.171 nan 8.360 nan 0.000 0.453 23 A N 0.427 123.330 122.820 0.138 0.000 1.898 23 A HA -0.159 4.163 4.320 0.003 0.000 0.216 23 A C 2.313 180.059 177.584 0.271 0.000 1.181 23 A CA 1.775 53.962 52.037 0.249 0.000 0.620 23 A CB -0.757 18.422 19.000 0.298 0.000 0.819 23 A HN 0.337 nan 8.150 nan 0.000 0.442 24 S N -0.396 115.388 115.700 0.140 0.000 2.368 24 S HA -0.182 4.290 4.470 0.003 0.000 0.225 24 S C 1.976 176.672 174.600 0.160 0.000 1.030 24 S CA 1.860 60.128 58.200 0.114 0.000 0.999 24 S CB -0.301 62.934 63.200 0.057 0.000 0.844 24 S HN 0.598 nan 8.310 nan 0.000 0.459 25 K N -0.843 119.636 120.400 0.131 0.000 2.211 25 K HA -0.051 4.271 4.320 0.003 0.000 0.203 25 K C 1.896 178.552 176.600 0.093 0.000 1.050 25 K CA 1.271 57.616 56.287 0.097 0.000 0.945 25 K CB -0.269 32.274 32.500 0.072 0.000 0.732 25 K HN 0.544 nan 8.250 nan 0.000 0.451 26 Y N -0.143 120.168 120.300 0.017 0.000 2.220 26 Y HA -0.208 4.343 4.550 0.003 0.000 0.291 26 Y C 1.791 177.588 175.900 -0.172 0.000 1.129 26 Y CA 1.301 59.342 58.100 -0.098 0.000 1.161 26 Y CB -0.157 38.249 38.460 -0.090 0.000 0.997 26 Y HN -0.023 nan 8.280 nan 0.000 0.522 27 Y N 1.029 121.295 120.300 -0.056 0.000 2.207 27 Y HA -0.292 4.260 4.550 0.003 0.000 0.287 27 Y C 2.498 178.394 175.900 -0.006 0.000 1.156 27 Y CA 2.184 60.264 58.100 -0.032 0.000 1.182 27 Y CB -0.355 38.146 38.460 0.067 0.000 0.979 27 Y HN 0.298 nan 8.280 nan 0.000 0.521 28 Q N -0.542 119.339 119.800 0.136 0.000 2.033 28 Q HA -0.147 4.195 4.340 0.003 0.000 0.196 28 Q C 2.082 178.052 176.000 -0.050 0.000 0.970 28 Q CA 1.468 57.308 55.803 0.062 0.000 0.828 28 Q CB -0.204 28.569 28.738 0.058 0.000 0.895 28 Q HN 0.524 nan 8.270 nan 0.000 0.440 29 E N 0.151 120.285 120.200 -0.111 0.000 2.031 29 E HA -0.132 4.220 4.350 0.003 0.000 0.193 29 E C 1.989 178.436 176.600 -0.256 0.000 0.994 29 E CA 1.666 57.974 56.400 -0.154 0.000 0.800 29 E CB 0.053 29.671 29.700 -0.137 0.000 0.752 29 E HN 0.258 nan 8.360 nan 0.000 0.447 30 T N 0.222 114.461 114.554 -0.525 0.000 2.852 30 T HA -0.014 4.338 4.350 0.003 0.000 0.256 30 T C 1.276 175.717 174.700 -0.432 0.000 1.038 30 T CA 0.740 62.428 62.100 -0.687 0.000 1.141 30 T CB -0.111 67.874 68.868 -1.472 0.000 0.869 30 T HN 0.033 nan 8.240 nan 0.000 0.439 31 F N 0.875 120.637 119.950 -0.313 0.000 2.698 31 F HA 0.406 4.936 4.527 0.004 0.000 0.295 31 F C 2.021 177.861 175.800 0.066 0.000 1.124 31 F CA -0.494 57.424 58.000 -0.138 0.000 1.426 31 F CB -0.858 37.965 39.000 -0.295 0.000 1.120 31 F HN 0.315 nan 8.300 nan 0.000 0.583 32 G N -0.560 108.334 108.800 0.158 0.000 2.176 32 G HA2 -0.309 3.653 3.960 0.003 0.000 0.252 32 G HA3 -0.309 3.653 3.960 0.003 0.000 0.252 32 G C 0.042 174.957 174.900 0.025 0.000 1.024 32 G CA -0.228 44.905 45.100 0.056 0.000 0.755 32 G HN 0.194 nan 8.290 nan 0.000 0.507 33 W N 0.373 121.631 121.300 -0.069 0.000 2.086 33 W HA 0.633 5.295 4.660 0.002 0.000 0.355 33 W C 1.064 177.441 176.519 -0.236 0.000 1.313 33 W CA -0.169 57.159 57.345 -0.029 0.000 1.358 33 W CB 0.451 30.087 29.460 0.293 0.000 1.166 33 W HN 0.210 nan 8.180 nan 0.000 0.630 34 H N 1.222 120.459 119.070 0.279 0.000 2.466 34 H HA 0.154 4.712 4.556 0.003 0.000 0.338 34 H C -0.838 174.599 175.328 0.181 0.000 1.091 34 H CA -0.770 55.379 56.048 0.168 0.000 1.207 34 H CB 1.587 31.387 29.762 0.062 0.000 1.466 34 H HN 0.351 nan 8.280 nan 0.000 0.493 35 E N 3.761 124.101 120.200 0.232 0.000 2.180 35 E HA 0.102 4.454 4.350 0.003 0.000 0.283 35 E C 0.222 176.908 176.600 0.144 0.000 1.061 35 E CA -0.245 56.255 56.400 0.167 0.000 0.861 35 E CB 0.589 30.356 29.700 0.111 0.000 1.056 35 E HN 0.593 nan 8.360 nan 0.000 0.407 36 L N 3.616 124.923 121.223 0.141 0.000 2.513 36 L HA 0.235 4.576 4.340 0.003 0.000 0.222 36 L C 0.372 177.340 176.870 0.163 0.000 1.096 36 L CA -0.004 54.912 54.840 0.125 0.000 0.857 36 L CB 0.200 42.322 42.059 0.105 0.000 1.026 36 L HN 0.586 nan 8.230 nan 0.000 0.469 37 H N -0.560 118.520 119.070 0.018 0.000 3.121 37 H HA 0.466 5.024 4.556 0.003 0.000 0.337 37 H C -1.274 174.050 175.328 -0.008 0.000 1.198 37 H CA -0.798 55.247 56.048 -0.004 0.000 1.274 37 H CB 1.467 31.215 29.762 -0.024 0.000 1.954 37 H HN -0.118 nan 8.280 nan 0.000 0.531 38 R N 3.145 123.327 120.500 -0.531 0.000 2.575 38 R HA 0.471 4.813 4.340 0.003 0.000 0.293 38 R C -1.316 174.734 176.300 -0.418 0.000 0.983 38 R CA -0.564 55.349 56.100 -0.310 0.000 0.887 38 R CB 1.629 31.826 30.300 -0.171 0.000 1.184 38 R HN 0.760 nan 8.270 nan 0.000 0.445 39 E N 2.017 122.110 120.200 -0.179 0.000 2.314 39 E HA 0.193 4.545 4.350 0.003 0.000 0.272 39 E C -1.645 174.929 176.600 -0.044 0.000 0.884 39 E CA -0.715 55.631 56.400 -0.090 0.000 0.753 39 E CB 2.690 32.418 29.700 0.047 0.000 1.213 39 E HN 0.475 nan 8.360 nan 0.000 0.432 40 E N 2.084 122.264 120.200 -0.034 0.000 2.218 40 E HA 0.230 4.582 4.350 0.003 0.000 0.263 40 E C -1.377 175.216 176.600 -0.012 0.000 0.879 40 E CA -0.369 56.016 56.400 -0.024 0.000 0.762 40 E CB 1.195 30.877 29.700 -0.030 0.000 1.166 40 E HN 0.415 nan 8.360 nan 0.000 0.415 41 N N 5.761 124.456 118.700 -0.008 0.000 2.800 41 N HA 0.236 4.978 4.740 0.003 0.000 0.240 41 N C -2.093 173.413 175.510 -0.006 0.000 1.096 41 N CA -2.106 50.943 53.050 -0.002 0.000 0.877 41 N CB 1.001 39.492 38.487 0.006 0.000 1.138 41 N HN 0.258 nan 8.380 nan 0.000 0.509 42 P HA -0.258 nan 4.420 nan 0.000 0.216 42 P C 0.986 178.282 177.300 -0.006 0.000 1.157 42 P CA 1.193 64.288 63.100 -0.008 0.000 0.880 42 P CB 0.279 31.974 31.700 -0.007 0.000 0.791 43 E N -0.477 119.721 120.200 -0.005 0.000 2.038 43 E HA -0.282 4.070 4.350 0.003 0.000 0.195 43 E C 1.851 178.449 176.600 -0.004 0.000 1.000 43 E CA 1.380 57.778 56.400 -0.005 0.000 0.803 43 E CB -0.244 29.454 29.700 -0.005 0.000 0.750 43 E HN 0.118 nan 8.360 nan 0.000 0.448 44 Q N -0.875 118.924 119.800 -0.003 0.000 2.436 44 Q HA 0.070 4.412 4.340 0.003 0.000 0.209 44 Q C 0.985 176.980 176.000 -0.008 0.000 0.965 44 Q CA 0.896 56.698 55.803 -0.002 0.000 0.910 44 Q CB 0.340 29.081 28.738 0.005 0.000 0.980 44 Q HN 0.527 nan 8.270 nan 0.000 0.491 45 G N -0.180 108.615 108.800 -0.009 0.000 2.198 45 G HA2 -0.240 3.721 3.960 0.003 0.000 0.260 45 G HA3 -0.240 3.721 3.960 0.003 0.000 0.260 45 G C -0.265 174.623 174.900 -0.020 0.000 1.025 45 G CA 0.418 45.511 45.100 -0.012 0.000 0.769 45 G HN 0.345 nan 8.290 nan 0.000 0.507 46 V N -0.630 119.271 119.914 -0.022 0.000 2.735 46 V HA 0.811 4.932 4.120 0.003 0.000 0.310 46 V C -0.085 175.991 176.094 -0.030 0.000 1.061 46 V CA -0.370 61.910 62.300 -0.033 0.000 0.913 46 V CB 2.154 33.953 31.823 -0.039 0.000 1.005 46 V HN 0.974 nan 8.190 nan 0.000 0.428 47 V N 6.277 126.167 119.914 -0.040 0.000 2.459 47 V HA 0.703 4.825 4.120 0.003 0.000 0.295 47 V C -0.425 175.643 176.094 -0.043 0.000 1.029 47 V CA -0.044 62.234 62.300 -0.037 0.000 0.874 47 V CB 1.749 33.549 31.823 -0.038 0.000 0.985 47 V HN 1.065 nan 8.190 nan 0.000 0.438 48 E N 6.251 126.432 120.200 -0.033 0.000 2.248 48 E HA 0.620 4.972 4.350 0.003 0.000 0.267 48 E C -1.303 175.284 176.600 -0.021 0.000 0.877 48 E CA -0.582 55.800 56.400 -0.030 0.000 0.759 48 E CB 2.762 32.455 29.700 -0.013 0.000 1.182 48 E HN 0.651 nan 8.360 nan 0.000 0.418 49 I N 2.854 123.410 120.570 -0.024 0.000 2.533 49 I HA 0.321 4.493 4.170 0.003 0.000 0.290 49 I C -0.713 175.406 176.117 0.003 0.000 1.056 49 I CA -0.955 60.340 61.300 -0.009 0.000 1.057 49 I CB 1.435 39.425 38.000 -0.018 0.000 1.240 49 I HN 0.345 nan 8.210 nan 0.000 0.423 50 M N 6.708 126.339 119.600 0.051 0.000 2.113 50 M HA 0.503 4.985 4.480 0.003 0.000 0.352 50 M C -0.591 175.774 176.300 0.110 0.000 1.170 50 M CA -0.271 55.064 55.300 0.059 0.000 1.053 50 M CB 1.288 33.927 32.600 0.065 0.000 1.601 50 M HN 0.394 nan 8.290 nan 0.000 0.459 51 M N 2.342 122.033 119.600 0.153 0.000 2.535 51 M HA 0.832 5.313 4.480 0.003 0.000 0.314 51 M C -0.517 176.063 176.300 0.466 0.000 1.153 51 M CA -0.680 54.807 55.300 0.312 0.000 0.924 51 M CB 1.877 34.641 32.600 0.272 0.000 1.710 51 M HN 0.720 nan 8.290 nan 0.000 0.451 52 A N 3.022 126.071 122.820 0.381 0.000 2.498 52 A HA 0.876 5.198 4.320 0.003 0.000 0.298 52 A C -2.320 174.897 177.584 -0.612 0.000 1.075 52 A CA -1.097 50.910 52.037 -0.051 0.000 0.714 52 A CB 1.670 20.657 19.000 -0.021 0.000 1.299 52 A HN 0.607 nan 8.150 nan 0.000 0.407 53 P HA 0.125 nan 4.420 nan 0.000 0.233 53 P C 0.406 177.476 177.300 -0.383 0.000 1.167 53 P CA 1.409 63.718 63.100 -1.319 0.000 0.770 53 P CB 0.358 31.444 31.700 -1.023 0.000 0.837 54 A N -0.803 121.877 122.820 -0.233 0.000 2.469 54 A HA 0.671 4.993 4.320 0.003 0.000 0.299 54 A C 1.250 178.540 177.584 -0.491 0.000 1.098 54 A CA -0.052 51.827 52.037 -0.264 0.000 0.737 54 A CB 1.107 19.982 19.000 -0.207 0.000 1.312 54 A HN -0.063 nan 8.150 nan 0.000 0.414 55 A N 0.437 122.722 122.820 -0.891 0.000 1.969 55 A HA 0.124 4.446 4.320 0.003 0.000 0.218 55 A C 0.855 178.287 177.584 -0.253 0.000 1.169 55 A CA 1.232 52.875 52.037 -0.656 0.000 0.635 55 A CB -0.215 18.466 19.000 -0.533 0.000 0.810 55 A HN 0.620 nan 8.150 nan 0.000 0.445 56 K N 0.282 120.558 120.400 -0.207 0.000 2.358 56 K HA 0.575 4.897 4.320 0.003 0.000 0.260 56 K C -1.178 175.371 176.600 -0.086 0.000 0.956 56 K CA -0.406 55.815 56.287 -0.110 0.000 0.834 56 K CB 1.957 34.404 32.500 -0.088 0.000 1.102 56 K HN 0.210 nan 8.250 nan 0.000 0.431 57 L N 2.467 123.660 121.223 -0.050 0.000 2.461 57 L HA 0.131 4.473 4.340 0.003 0.000 0.272 57 L C 0.962 177.819 176.870 -0.022 0.000 1.197 57 L CA 0.064 54.887 54.840 -0.028 0.000 0.836 57 L CB 0.348 42.413 42.059 0.009 0.000 1.105 57 L HN 0.740 nan 8.230 nan 0.000 0.477 58 T N -2.480 112.065 114.554 -0.015 0.000 2.936 58 T HA 0.170 4.522 4.350 0.003 0.000 0.282 58 T C 0.830 175.524 174.700 -0.010 0.000 1.003 58 T CA -0.818 61.279 62.100 -0.005 0.000 1.005 58 T CB 1.720 70.594 68.868 0.009 0.000 1.097 58 T HN 0.697 nan 8.240 nan 0.000 0.532 59 E N 0.149 120.331 120.200 -0.031 0.000 2.065 59 E HA -0.290 4.062 4.350 0.003 0.000 0.201 59 E C 0.908 177.334 176.600 -0.290 0.000 1.016 59 E CA 1.884 58.180 56.400 -0.173 0.000 0.818 59 E CB -0.193 29.357 29.700 -0.251 0.000 0.749 59 E HN 0.809 nan 8.360 nan 0.000 0.453 60 H N -1.077 117.980 119.070 -0.022 0.000 2.520 60 H HA 0.247 4.806 4.556 0.004 0.000 0.284 60 H C -0.121 175.203 175.328 -0.008 0.000 1.037 60 H CA -0.238 55.795 56.048 -0.024 0.000 1.168 60 H CB 0.037 29.779 29.762 -0.034 0.000 1.497 60 H HN 0.121 nan 8.280 nan 0.000 0.547 61 M N 2.073 121.721 119.600 0.079 0.000 2.307 61 M HA 0.032 4.514 4.480 0.003 0.000 0.346 61 M C -0.496 175.850 176.300 0.078 0.000 1.552 61 M CA 0.337 55.670 55.300 0.056 0.000 1.116 61 M CB 0.258 32.867 32.600 0.015 0.000 1.889 61 M HN 0.102 nan 8.290 nan 0.000 0.460 62 T N 5.855 120.464 114.554 0.091 0.000 2.869 62 T HA 0.263 4.615 4.350 0.003 0.000 0.295 62 T C -0.285 174.517 174.700 0.170 0.000 0.987 62 T CA -0.353 61.828 62.100 0.135 0.000 1.109 62 T CB 0.810 69.755 68.868 0.128 0.000 0.932 62 T HN 0.670 nan 8.240 nan 0.000 0.518 63 Q N 0.995 120.930 119.800 0.226 0.000 2.306 63 Q HA 0.715 5.057 4.340 0.003 0.000 0.269 63 Q C -0.959 175.239 176.000 0.329 0.000 1.053 63 Q CA -1.095 54.872 55.803 0.273 0.000 0.879 63 Q CB 1.698 30.562 28.738 0.210 0.000 1.344 63 Q HN 0.336 nan 8.270 nan 0.000 0.464 64 V N 1.172 121.304 119.914 0.363 0.000 2.459 64 V HA 0.228 4.350 4.120 0.003 0.000 0.295 64 V C -0.683 175.462 176.094 0.085 0.000 1.029 64 V CA -0.531 61.891 62.300 0.204 0.000 0.874 64 V CB 1.552 33.411 31.823 0.059 0.000 0.985 64 V HN 0.633 nan 8.190 nan 0.000 0.438 65 Q N 3.941 123.776 119.800 0.058 0.000 2.347 65 Q HA 0.531 4.873 4.340 0.003 0.000 0.262 65 Q C -1.406 174.588 176.000 -0.009 0.000 0.980 65 Q CA -0.479 55.309 55.803 -0.024 0.000 0.867 65 Q CB 1.815 30.482 28.738 -0.118 0.000 1.242 65 Q HN 0.601 nan 8.270 nan 0.000 0.453 66 V N 6.017 125.912 119.914 -0.031 0.000 2.461 66 V HA 0.349 4.471 4.120 0.003 0.000 0.275 66 V C 0.063 176.113 176.094 -0.074 0.000 1.047 66 V CA 0.009 62.303 62.300 -0.009 0.000 0.955 66 V CB 1.024 32.838 31.823 -0.015 0.000 0.988 66 V HN 0.864 nan 8.190 nan 0.000 0.471 67 M N 4.505 124.018 119.600 -0.146 0.000 2.393 67 M HA 0.831 5.313 4.480 0.003 0.000 0.316 67 M C -0.430 175.755 176.300 -0.191 0.000 1.087 67 M CA -0.395 54.803 55.300 -0.169 0.000 0.937 67 M CB 2.342 34.801 32.600 -0.234 0.000 1.668 67 M HN 0.676 nan 8.290 nan 0.000 0.438 68 A N 3.374 126.115 122.820 -0.133 0.000 2.515 68 A HA 0.965 5.287 4.320 0.003 0.000 0.298 68 A C -2.956 174.582 177.584 -0.077 0.000 1.059 68 A CA -1.478 50.494 52.037 -0.108 0.000 0.698 68 A CB 1.703 20.655 19.000 -0.080 0.000 1.289 68 A HN 0.508 nan 8.150 nan 0.000 0.404 69 P HA 0.317 nan 4.420 nan 0.000 0.278 69 P C -0.032 177.252 177.300 -0.027 0.000 1.238 69 P CA -0.177 62.901 63.100 -0.037 0.000 0.794 69 P CB 1.097 32.785 31.700 -0.020 0.000 0.955 70 L N 1.063 122.273 121.223 -0.022 0.000 2.638 70 L HA 0.168 4.510 4.340 0.003 0.000 0.232 70 L C 0.437 177.300 176.870 -0.011 0.000 1.099 70 L CA 0.395 55.225 54.840 -0.017 0.000 0.883 70 L CB -0.308 41.741 42.059 -0.017 0.000 1.136 70 L HN 0.561 nan 8.230 nan 0.000 0.492 71 N N -3.546 115.148 118.700 -0.009 0.000 2.745 71 N HA 0.069 4.811 4.740 0.003 0.000 0.256 71 N C -0.839 174.671 175.510 -0.001 0.000 1.268 71 N CA -0.664 52.383 53.050 -0.005 0.000 0.887 71 N CB 0.471 38.956 38.487 -0.004 0.000 1.575 71 N HN -0.247 nan 8.380 nan 0.000 0.496 72 D N -0.240 120.161 120.400 0.002 0.000 2.390 72 D HA -0.024 4.617 4.640 0.003 0.000 0.235 72 D C 0.382 176.687 176.300 0.010 0.000 1.040 72 D CA 0.699 54.704 54.000 0.007 0.000 0.923 72 D CB 0.205 41.008 40.800 0.006 0.000 0.886 72 D HN 0.475 nan 8.370 nan 0.000 0.532 73 E N -0.315 119.889 120.200 0.006 0.000 2.389 73 E HA 0.031 4.382 4.350 0.003 0.000 0.199 73 E C 0.801 177.406 176.600 0.008 0.000 0.978 73 E CA 0.104 56.509 56.400 0.007 0.000 0.912 73 E CB -0.068 29.634 29.700 0.003 0.000 0.907 73 E HN 0.255 nan 8.360 nan 0.000 0.494 74 S N 0.432 116.135 115.700 0.005 0.000 2.573 74 S HA 0.037 4.509 4.470 0.003 0.000 0.277 74 S C 1.317 175.924 174.600 0.012 0.000 1.346 74 S CA 0.107 58.308 58.200 0.001 0.000 1.034 74 S CB 1.174 64.368 63.200 -0.010 0.000 0.879 74 S HN -0.055 nan 8.310 nan 0.000 0.528 75 T N 2.156 116.713 114.554 0.005 0.000 2.684 75 T HA -0.119 4.233 4.350 0.003 0.000 0.267 75 T C 1.870 176.601 174.700 0.051 0.000 1.036 75 T CA 1.611 63.725 62.100 0.023 0.000 1.148 75 T CB -0.525 68.337 68.868 -0.010 0.000 0.863 75 T HN 0.514 nan 8.240 nan 0.000 0.436 76 V N 1.726 121.628 119.914 -0.020 0.000 2.332 76 V HA -0.211 3.911 4.120 0.003 0.000 0.248 76 V C 2.857 178.998 176.094 0.078 0.000 1.055 76 V CA 1.740 64.012 62.300 -0.047 0.000 1.038 76 V CB -1.252 30.482 31.823 -0.148 0.000 0.651 76 V HN 0.544 nan 8.190 nan 0.000 0.450 77 A N -0.179 122.672 122.820 0.052 0.000 1.902 77 A HA -0.239 4.083 4.320 0.003 0.000 0.217 77 A C 2.290 179.933 177.584 0.099 0.000 1.181 77 A CA 1.997 54.072 52.037 0.063 0.000 0.623 77 A CB -0.418 18.601 19.000 0.032 0.000 0.818 77 A HN 0.560 nan 8.150 nan 0.000 0.443 78 K N -2.142 118.321 120.400 0.106 0.000 2.217 78 K HA -0.137 4.185 4.320 0.003 0.000 0.202 78 K C 1.730 178.430 176.600 0.166 0.000 1.051 78 K CA 1.161 57.511 56.287 0.105 0.000 0.952 78 K CB -0.177 32.371 32.500 0.079 0.000 0.736 78 K HN 0.742 nan 8.250 nan 0.000 0.453 79 W N 1.543 122.861 121.300 0.030 0.000 2.407 79 W HA -0.092 4.570 4.660 0.002 0.000 0.305 79 W C 1.433 177.982 176.519 0.051 0.000 1.196 79 W CA 0.993 58.364 57.345 0.044 0.000 1.311 79 W CB -0.127 29.339 29.460 0.010 0.000 1.135 79 W HN -0.117 nan 8.180 nan 0.000 0.514 80 L N 0.611 122.060 121.223 0.377 0.000 2.083 80 L HA -0.219 4.123 4.340 0.003 0.000 0.209 80 L C 2.702 179.606 176.870 0.056 0.000 1.083 80 L CA 1.415 56.386 54.840 0.217 0.000 0.752 80 L CB -1.208 40.971 42.059 0.199 0.000 0.899 80 L HN 0.137 nan 8.230 nan 0.000 0.433 81 A N 0.123 122.977 122.820 0.057 0.000 1.902 81 A HA -0.201 4.121 4.320 0.003 0.000 0.217 81 A C 2.111 179.680 177.584 -0.025 0.000 1.181 81 A CA 1.476 53.522 52.037 0.015 0.000 0.623 81 A CB -0.310 18.702 19.000 0.019 0.000 0.818 81 A HN 0.342 nan 8.150 nan 0.000 0.443 82 K N -0.752 119.634 120.400 -0.024 0.000 2.551 82 K HA 0.005 4.327 4.320 0.003 0.000 0.192 82 K C -0.451 175.959 176.600 -0.316 0.000 1.027 82 K CA 0.481 56.696 56.287 -0.120 0.000 1.059 82 K CB -0.084 32.354 32.500 -0.103 0.000 0.831 82 K HN 0.619 nan 8.250 nan 0.000 0.508 83 H N 0.042 118.892 119.070 -0.366 0.000 2.716 83 H HA 0.226 4.783 4.556 0.003 0.000 0.230 83 H C -0.587 174.615 175.328 -0.209 0.000 1.401 83 H CA -0.833 54.978 56.048 -0.394 0.000 1.168 83 H CB -0.018 29.272 29.762 -0.788 0.000 1.935 83 H HN 0.108 nan 8.280 nan 0.000 0.538 84 N N 0.518 119.176 118.700 -0.071 0.000 2.753 84 N HA -0.194 4.548 4.740 0.003 0.000 0.251 84 N C 1.362 176.868 175.510 -0.006 0.000 1.097 84 N CA 1.214 54.243 53.050 -0.035 0.000 0.786 84 N CB -1.160 37.313 38.487 -0.023 0.000 1.137 84 N HN 0.878 nan 8.380 nan 0.000 0.566 85 G N 0.249 109.050 108.800 0.002 0.000 2.244 85 G HA2 -0.398 3.564 3.960 0.003 0.000 0.274 85 G HA3 -0.398 3.564 3.960 0.003 0.000 0.274 85 G C 0.205 175.128 174.900 0.039 0.000 1.002 85 G CA 1.328 46.442 45.100 0.023 0.000 0.740 85 G HN 0.939 nan 8.290 nan 0.000 0.516 86 R N -0.638 119.892 120.500 0.051 0.000 2.540 86 R HA 0.817 5.159 4.340 0.003 0.000 0.287 86 R C 0.545 176.921 176.300 0.126 0.000 0.980 86 R CA -0.224 55.919 56.100 0.072 0.000 0.966 86 R CB 1.239 31.579 30.300 0.067 0.000 1.106 86 R HN 0.739 nan 8.270 nan 0.000 0.480 87 A N 1.653 124.535 122.820 0.103 0.000 2.466 87 A HA 0.512 4.834 4.320 0.003 0.000 0.238 87 A C 0.377 178.115 177.584 0.258 0.000 1.074 87 A CA 0.589 52.664 52.037 0.062 0.000 0.774 87 A CB -0.011 18.976 19.000 -0.021 0.000 1.015 87 A HN 0.996 nan 8.150 nan 0.000 0.498 88 G N -0.277 108.700 108.800 0.295 0.000 2.601 88 G HA2 0.487 4.449 3.960 0.003 0.000 0.291 88 G HA3 0.487 4.449 3.960 0.003 0.000 0.291 88 G C -0.986 174.158 174.900 0.407 0.000 1.456 88 G CA -1.045 44.335 45.100 0.467 0.000 0.804 88 G HN 0.744 nan 8.290 nan 0.000 0.499 89 L N 1.873 123.318 121.223 0.369 0.000 2.513 89 L HA 0.120 4.461 4.340 0.003 0.000 0.272 89 L C 1.589 178.549 176.870 0.151 0.000 1.187 89 L CA -0.444 54.543 54.840 0.245 0.000 0.895 89 L CB 0.712 42.884 42.059 0.189 0.000 1.147 89 L HN 0.799 nan 8.230 nan 0.000 0.483 90 H N 4.179 123.158 119.070 -0.153 0.000 2.406 90 H HA 0.115 4.673 4.556 0.004 0.000 0.304 90 H C 0.005 175.326 175.328 -0.012 0.000 1.042 90 H CA 0.717 56.554 56.048 -0.350 0.000 1.360 90 H CB 0.753 30.143 29.762 -0.620 0.000 1.448 90 H HN 0.788 nan 8.280 nan 0.000 0.553 91 H N -1.499 117.553 119.070 -0.030 0.000 2.950 91 H HA 0.251 4.808 4.556 0.003 0.000 0.307 91 H C -1.463 173.864 175.328 -0.002 0.000 1.403 91 H CA -0.935 55.084 56.048 -0.047 0.000 1.145 91 H CB 0.904 30.638 29.762 -0.047 0.000 1.844 91 H HN 0.052 nan 8.280 nan 0.000 0.515 92 M N 1.287 120.892 119.600 0.009 0.000 2.404 92 M HA 0.638 5.120 4.480 0.003 0.000 0.338 92 M C -0.405 175.788 176.300 -0.178 0.000 1.150 92 M CA -0.758 54.499 55.300 -0.071 0.000 1.016 92 M CB 2.082 34.694 32.600 0.021 0.000 1.672 92 M HN 0.725 nan 8.290 nan 0.000 0.448 93 A N 2.991 125.663 122.820 -0.246 0.000 2.343 93 A HA 0.770 5.092 4.320 0.003 0.000 0.316 93 A C -1.968 175.625 177.584 0.014 0.000 1.104 93 A CA -0.539 51.311 52.037 -0.312 0.000 0.768 93 A CB 0.867 19.443 19.000 -0.706 0.000 1.213 93 A HN 0.811 nan 8.150 nan 0.000 0.456 94 W N 1.477 122.665 121.300 -0.187 0.000 2.529 94 W HA 0.535 5.196 4.660 0.002 0.000 0.321 94 W C 0.541 177.074 176.519 0.023 0.000 1.047 94 W CA -1.170 56.092 57.345 -0.139 0.000 1.216 94 W CB 1.000 30.222 29.460 -0.397 0.000 1.357 94 W HN 0.738 nan 8.180 nan 0.000 0.489 95 R N 2.546 123.198 120.500 0.253 0.000 2.340 95 R HA 0.462 4.804 4.340 0.003 0.000 0.300 95 R C -0.472 175.935 176.300 0.178 0.000 1.069 95 R CA -0.173 56.012 56.100 0.141 0.000 0.984 95 R CB 0.810 31.082 30.300 -0.048 0.000 1.003 95 R HN 0.397 nan 8.270 nan 0.000 0.459 96 V N 0.654 120.639 119.914 0.118 0.000 2.864 96 V HA 0.271 4.393 4.120 0.003 0.000 0.314 96 V C 0.386 176.475 176.094 -0.008 0.000 1.073 96 V CA -0.756 61.582 62.300 0.063 0.000 0.956 96 V CB 2.001 33.864 31.823 0.068 0.000 1.023 96 V HN 0.844 nan 8.190 nan 0.000 0.435 97 D N 0.824 121.204 120.400 -0.034 0.000 2.249 97 D HA -0.018 4.624 4.640 0.003 0.000 0.205 97 D C -0.135 176.156 176.300 -0.015 0.000 0.962 97 D CA 1.034 55.013 54.000 -0.036 0.000 0.860 97 D CB 0.596 41.370 40.800 -0.044 0.000 0.955 97 D HN 0.824 nan 8.370 nan 0.000 0.505 98 D N 0.537 120.927 120.400 -0.017 0.000 2.337 98 D HA 0.032 4.674 4.640 0.003 0.000 0.238 98 D C 1.042 177.340 176.300 -0.004 0.000 1.331 98 D CA -0.407 53.589 54.000 -0.007 0.000 0.967 98 D CB 0.452 41.242 40.800 -0.017 0.000 1.382 98 D HN 0.060 nan 8.370 nan 0.000 0.549 99 I N 2.406 122.988 120.570 0.021 0.000 2.335 99 I HA -0.232 3.940 4.170 0.003 0.000 0.251 99 I C 1.286 177.417 176.117 0.023 0.000 1.129 99 I CA 1.299 62.618 61.300 0.031 0.000 1.402 99 I CB 0.425 38.459 38.000 0.056 0.000 1.069 99 I HN 0.300 nan 8.210 nan 0.000 0.424 100 D N 1.077 121.488 120.400 0.019 0.000 2.075 100 D HA -0.159 4.483 4.640 0.003 0.000 0.196 100 D C 2.235 178.536 176.300 0.002 0.000 0.985 100 D CA 1.603 55.612 54.000 0.016 0.000 0.834 100 D CB -0.403 40.407 40.800 0.016 0.000 0.987 100 D HN 0.451 nan 8.370 nan 0.000 0.452 101 A N 1.035 123.850 122.820 -0.007 0.000 1.884 101 A HA -0.216 4.106 4.320 0.003 0.000 0.219 101 A C 2.577 180.140 177.584 -0.034 0.000 1.197 101 A CA 2.002 54.027 52.037 -0.020 0.000 0.637 101 A CB -1.013 17.971 19.000 -0.027 0.000 0.827 101 A HN 0.178 nan 8.150 nan 0.000 0.450 102 V N -0.179 119.705 119.914 -0.050 0.000 2.626 102 V HA -0.175 3.947 4.120 0.003 0.000 0.252 102 V C 2.639 178.708 176.094 -0.042 0.000 1.067 102 V CA 2.124 64.373 62.300 -0.085 0.000 1.081 102 V CB -0.557 31.179 31.823 -0.145 0.000 0.686 102 V HN 0.571 nan 8.190 nan 0.000 0.468 103 S N 0.163 115.858 115.700 -0.008 0.000 2.428 103 S HA -0.036 4.436 4.470 0.003 0.000 0.230 103 S C 2.198 176.802 174.600 0.007 0.000 1.014 103 S CA 1.111 59.319 58.200 0.014 0.000 0.957 103 S CB -0.229 62.988 63.200 0.029 0.000 0.784 103 S HN 0.646 nan 8.310 nan 0.000 0.499 104 A N 1.685 124.504 122.820 -0.002 0.000 1.855 104 A HA -0.082 4.239 4.320 0.003 0.000 0.215 104 A C 2.331 179.910 177.584 -0.007 0.000 1.191 104 A CA 1.951 53.986 52.037 -0.003 0.000 0.613 104 A CB -1.394 17.603 19.000 -0.006 0.000 0.829 104 A HN 0.451 nan 8.150 nan 0.000 0.442 105 T N 0.674 115.217 114.554 -0.019 0.000 2.684 105 T HA -0.124 4.228 4.350 0.003 0.000 0.267 105 T C 1.852 176.549 174.700 -0.006 0.000 1.036 105 T CA 1.548 63.635 62.100 -0.021 0.000 1.148 105 T CB -0.448 68.392 68.868 -0.046 0.000 0.863 105 T HN 0.328 nan 8.240 nan 0.000 0.436 106 L N 0.293 121.516 121.223 -0.000 0.000 2.012 106 L HA -0.120 4.222 4.340 0.003 0.000 0.210 106 L C 3.087 179.969 176.870 0.019 0.000 1.073 106 L CA 1.242 56.099 54.840 0.028 0.000 0.748 106 L CB -0.410 41.681 42.059 0.053 0.000 0.891 106 L HN 0.098 nan 8.230 nan 0.000 0.431 107 R N 0.072 120.578 120.500 0.010 0.000 2.083 107 R HA -0.221 4.121 4.340 0.003 0.000 0.237 107 R C 2.070 178.371 176.300 0.003 0.000 1.137 107 R CA 1.635 57.737 56.100 0.003 0.000 0.951 107 R CB -0.668 29.634 30.300 0.003 0.000 0.851 107 R HN 0.497 nan 8.270 nan 0.000 0.434 108 E N 1.007 121.209 120.200 0.003 0.000 2.209 108 E HA -0.185 4.167 4.350 0.003 0.000 0.196 108 E C 0.944 177.547 176.600 0.005 0.000 0.993 108 E CA 1.049 57.451 56.400 0.002 0.000 0.819 108 E CB 0.083 29.783 29.700 0.000 0.000 0.745 108 E HN 0.238 nan 8.360 nan 0.000 0.477 109 R N -0.714 119.792 120.500 0.010 0.000 2.391 109 R HA 0.132 4.474 4.340 0.003 0.000 0.249 109 R C 0.784 177.093 176.300 0.015 0.000 0.957 109 R CA 0.430 56.539 56.100 0.016 0.000 1.093 109 R CB 0.474 30.790 30.300 0.027 0.000 1.156 109 R HN 0.279 nan 8.270 nan 0.000 0.526 110 G N 0.917 109.721 108.800 0.007 0.000 2.176 110 G HA2 -0.254 3.708 3.960 0.003 0.000 0.252 110 G HA3 -0.254 3.708 3.960 0.003 0.000 0.252 110 G C 0.139 175.035 174.900 -0.006 0.000 1.024 110 G CA 0.036 45.136 45.100 -0.000 0.000 0.755 110 G HN 0.172 nan 8.290 nan 0.000 0.507 111 V N 0.179 120.092 119.914 -0.001 0.000 2.546 111 V HA 0.441 4.563 4.120 0.003 0.000 0.284 111 V C 0.671 176.738 176.094 -0.044 0.000 1.050 111 V CA -0.065 62.231 62.300 -0.007 0.000 0.981 111 V CB 1.770 33.608 31.823 0.024 0.000 0.990 111 V HN 0.483 nan 8.190 nan 0.000 0.474 112 Q N 3.953 123.699 119.800 -0.092 0.000 2.314 112 Q HA 0.581 4.923 4.340 0.003 0.000 0.259 112 Q C -0.976 174.901 176.000 -0.206 0.000 0.951 112 Q CA -0.391 55.299 55.803 -0.188 0.000 0.909 112 Q CB 1.189 29.736 28.738 -0.319 0.000 1.236 112 Q HN 0.681 nan 8.270 nan 0.000 0.444 113 L N 3.211 124.348 121.223 -0.143 0.000 2.440 113 L HA 0.332 4.674 4.340 0.003 0.000 0.262 113 L C 0.887 177.724 176.870 -0.055 0.000 1.072 113 L CA -0.548 54.249 54.840 -0.072 0.000 0.798 113 L CB 0.548 42.600 42.059 -0.011 0.000 1.307 113 L HN 0.698 nan 8.230 nan 0.000 0.475 114 L N -0.723 120.470 121.223 -0.051 0.000 2.221 114 L HA 0.136 4.478 4.340 0.003 0.000 0.202 114 L C -0.285 176.546 176.870 -0.065 0.000 1.074 114 L CA 0.465 55.240 54.840 -0.107 0.000 0.795 114 L CB 0.406 42.212 42.059 -0.422 0.000 0.960 114 L HN 0.377 nan 8.230 nan 0.000 0.458 115 Y N 0.053 120.424 120.300 0.118 0.000 2.420 115 Y HA 0.221 4.773 4.550 0.004 0.000 0.334 115 Y C 1.048 176.986 175.900 0.063 0.000 1.094 115 Y CA -1.735 56.417 58.100 0.087 0.000 1.126 115 Y CB 0.597 39.115 38.460 0.098 0.000 1.217 115 Y HN -0.037 nan 8.280 nan 0.000 0.462 116 D N 0.509 121.040 120.400 0.219 0.000 2.178 116 D HA -0.080 4.562 4.640 0.003 0.000 0.202 116 D C -0.044 176.326 176.300 0.116 0.000 0.974 116 D CA 1.434 55.509 54.000 0.125 0.000 0.841 116 D CB 0.474 41.327 40.800 0.088 0.000 0.953 116 D HN 0.558 nan 8.370 nan 0.000 0.478 117 E N 0.063 120.346 120.200 0.137 0.000 2.317 117 E HA 0.381 4.733 4.350 0.003 0.000 0.270 117 E C -2.590 174.090 176.600 0.134 0.000 0.885 117 E CA -2.164 54.297 56.400 0.102 0.000 0.760 117 E CB 2.214 31.946 29.700 0.052 0.000 1.227 117 E HN -0.148 nan 8.360 nan 0.000 0.434 118 P HA 0.015 nan 4.420 nan 0.000 0.267 118 P C -0.554 176.785 177.300 0.065 0.000 1.200 118 P CA 0.186 63.366 63.100 0.133 0.000 0.772 118 P CB 0.588 32.343 31.700 0.091 0.000 0.855 119 K N 2.145 122.582 120.400 0.062 0.000 2.267 119 K HA 0.469 4.791 4.320 0.003 0.000 0.246 119 K C -0.119 176.493 176.600 0.020 0.000 0.954 119 K CA -0.918 55.340 56.287 -0.047 0.000 0.824 119 K CB 1.252 33.600 32.500 -0.254 0.000 1.167 119 K HN 0.382 nan 8.250 nan 0.000 0.431 120 L N 1.045 122.268 121.223 -0.001 0.000 2.397 120 L HA 0.338 4.680 4.340 0.003 0.000 0.271 120 L C 1.094 177.986 176.870 0.037 0.000 1.148 120 L CA 0.115 54.966 54.840 0.019 0.000 0.825 120 L CB 0.794 42.855 42.059 0.004 0.000 1.117 120 L HN 0.852 nan 8.230 nan 0.000 0.456 121 G N 0.936 109.764 108.800 0.046 0.000 3.259 121 G HA2 0.277 4.239 3.960 0.003 0.000 0.178 121 G HA3 0.277 4.239 3.960 0.003 0.000 0.178 121 G C -0.720 174.198 174.900 0.029 0.000 1.129 121 G CA -0.325 44.813 45.100 0.062 0.000 0.816 121 G HN 0.398 nan 8.290 nan 0.000 0.634 122 T N 1.134 115.700 114.554 0.020 0.000 2.934 122 T HA 0.427 4.779 4.350 0.003 0.000 0.306 122 T C 1.049 175.693 174.700 -0.094 0.000 1.042 122 T CA 1.451 63.533 62.100 -0.030 0.000 1.145 122 T CB 0.061 68.892 68.868 -0.063 0.000 0.982 122 T HN 1.876 nan 8.240 nan 0.000 0.544 123 G N 2.949 111.679 108.800 -0.117 0.000 2.601 123 G HA2 -0.157 3.805 3.960 0.003 0.000 0.261 123 G HA3 -0.157 3.805 3.960 0.003 0.000 0.261 123 G C 0.903 175.754 174.900 -0.083 0.000 1.289 123 G CA -0.168 44.842 45.100 -0.150 0.000 0.920 123 G HN 1.246 nan 8.290 nan 0.000 0.571 124 G N 0.089 108.840 108.800 -0.082 0.000 3.262 124 G HA2 0.289 4.251 3.960 0.003 0.000 0.228 124 G HA3 0.289 4.251 3.960 0.003 0.000 0.228 124 G C 0.551 175.442 174.900 -0.015 0.000 1.197 124 G CA 0.526 45.604 45.100 -0.036 0.000 0.819 124 G HN 0.713 nan 8.290 nan 0.000 0.531 125 N N 1.348 120.032 118.700 -0.027 0.000 2.356 125 N HA 0.028 4.770 4.740 0.003 0.000 0.252 125 N C 0.212 175.753 175.510 0.053 0.000 1.241 125 N CA 0.574 53.642 53.050 0.029 0.000 0.861 125 N CB 0.587 39.096 38.487 0.037 0.000 1.075 125 N HN 0.268 nan 8.380 nan 0.000 0.461 126 R N 2.299 122.844 120.500 0.075 0.000 2.229 126 R HA 0.463 4.805 4.340 0.003 0.000 0.332 126 R C 0.329 176.680 176.300 0.085 0.000 0.989 126 R CA -0.505 55.638 56.100 0.070 0.000 0.842 126 R CB 0.670 31.008 30.300 0.064 0.000 1.119 126 R HN 0.614 nan 8.270 nan 0.000 0.456 127 I N -1.040 119.586 120.570 0.095 0.000 3.170 127 I HA 0.652 4.823 4.170 0.003 0.000 0.312 127 I C -0.667 175.543 176.117 0.156 0.000 1.085 127 I CA -0.979 60.367 61.300 0.076 0.000 0.999 127 I CB 2.573 40.599 38.000 0.044 0.000 1.233 127 I HN 0.386 nan 8.210 nan 0.000 0.467 128 N N 0.366 119.083 118.700 0.029 0.000 3.127 128 N HA 0.509 5.250 4.740 0.003 0.000 0.239 128 N C -1.869 173.494 175.510 -0.244 0.000 1.407 128 N CA -0.349 52.776 53.050 0.124 0.000 0.891 128 N CB 1.851 40.420 38.487 0.136 0.000 1.447 128 N HN 0.641 nan 8.380 nan 0.000 0.507 129 F N 0.307 120.130 119.950 -0.212 0.000 2.846 129 F HA 0.678 5.207 4.527 0.003 0.000 0.388 129 F C 0.282 175.978 175.800 -0.173 0.000 1.259 129 F CA -0.471 57.398 58.000 -0.219 0.000 1.118 129 F CB 0.810 39.629 39.000 -0.302 0.000 1.512 129 F HN 0.170 nan 8.300 nan 0.000 0.502 130 M N -0.628 119.032 119.600 0.100 0.000 2.550 130 M HA 0.315 4.797 4.480 0.003 0.000 0.292 130 M C -1.122 175.242 176.300 0.106 0.000 1.221 130 M CA -0.567 54.755 55.300 0.036 0.000 0.873 130 M CB 2.605 35.175 32.600 -0.049 0.000 1.727 130 M HN 0.458 nan 8.290 nan 0.000 0.459 131 H N 1.443 120.479 119.070 -0.057 0.000 2.815 131 H HA 0.050 4.607 4.556 0.003 0.000 0.350 131 H C -1.716 173.581 175.328 -0.052 0.000 1.080 131 H CA -1.354 54.659 56.048 -0.058 0.000 1.433 131 H CB 0.648 30.385 29.762 -0.041 0.000 1.432 131 H HN 0.314 nan 8.280 nan 0.000 0.592 132 P HA -0.201 nan 4.420 nan 0.000 0.220 132 P C 1.498 178.811 177.300 0.022 0.000 1.144 132 P CA 1.187 64.286 63.100 -0.003 0.000 0.800 132 P CB 0.287 31.971 31.700 -0.027 0.000 0.772 133 K N -0.585 119.845 120.400 0.050 0.000 2.098 133 K HA 0.107 4.429 4.320 0.003 0.000 0.203 133 K C 1.853 178.482 176.600 0.049 0.000 1.051 133 K CA 1.051 57.368 56.287 0.049 0.000 0.957 133 K CB -0.694 31.844 32.500 0.064 0.000 0.738 133 K HN -0.044 nan 8.250 nan 0.000 0.447 134 S N -0.071 115.670 115.700 0.067 0.000 2.595 134 S HA -0.028 4.444 4.470 0.003 0.000 0.235 134 S C 1.217 175.822 174.600 0.009 0.000 0.974 134 S CA 0.913 59.132 58.200 0.031 0.000 0.942 134 S CB 0.047 63.254 63.200 0.012 0.000 0.766 134 S HN 0.481 nan 8.310 nan 0.000 0.536 135 G N 0.227 109.031 108.800 0.006 0.000 3.774 135 G HA2 0.296 4.258 3.960 0.003 0.000 0.287 135 G HA3 0.296 4.258 3.960 0.003 0.000 0.287 135 G C 0.073 174.976 174.900 0.005 0.000 1.030 135 G CA -0.611 44.476 45.100 -0.021 0.000 0.824 135 G HN 0.149 nan 8.290 nan 0.000 0.518 136 K N -0.215 120.196 120.400 0.019 0.000 3.177 136 K HA -0.192 4.130 4.320 0.003 0.000 0.266 136 K C 1.540 178.157 176.600 0.027 0.000 0.937 136 K CA 1.194 57.496 56.287 0.025 0.000 0.702 136 K CB -1.510 31.009 32.500 0.031 0.000 1.365 136 K HN 1.250 nan 8.250 nan 0.000 0.466 137 G N -2.965 105.850 108.800 0.025 0.000 2.254 137 G HA2 -0.272 3.690 3.960 0.003 0.000 0.225 137 G HA3 -0.272 3.690 3.960 0.003 0.000 0.225 137 G C 0.002 174.924 174.900 0.037 0.000 1.003 137 G CA -0.226 44.893 45.100 0.032 0.000 0.622 137 G HN 0.437 nan 8.290 nan 0.000 0.507 138 V N 1.915 121.843 119.914 0.023 0.000 2.483 138 V HA 0.721 4.843 4.120 0.003 0.000 0.295 138 V C 0.324 176.403 176.094 -0.025 0.000 1.035 138 V CA -0.806 61.502 62.300 0.014 0.000 0.896 138 V CB 1.761 33.592 31.823 0.015 0.000 0.986 138 V HN 0.487 nan 8.190 nan 0.000 0.447 139 L N 6.523 127.728 121.223 -0.030 0.000 2.281 139 L HA 0.528 4.870 4.340 0.003 0.000 0.285 139 L C -0.435 176.402 176.870 -0.056 0.000 1.074 139 L CA 0.579 55.387 54.840 -0.052 0.000 0.817 139 L CB 0.215 42.205 42.059 -0.115 0.000 1.168 139 L HN 0.514 nan 8.230 nan 0.000 0.434 140 I N 5.114 125.604 120.570 -0.134 0.000 2.389 140 I HA 0.363 4.535 4.170 0.003 0.000 0.288 140 I C -0.175 175.754 176.117 -0.315 0.000 0.999 140 I CA -0.589 60.507 61.300 -0.339 0.000 1.129 140 I CB 1.768 39.351 38.000 -0.695 0.000 1.288 140 I HN 0.632 nan 8.210 nan 0.000 0.444 141 E N 6.653 126.629 120.200 -0.374 0.000 2.231 141 E HA 0.513 4.865 4.350 0.003 0.000 0.277 141 E C -1.589 174.753 176.600 -0.429 0.000 0.999 141 E CA -0.716 55.301 56.400 -0.638 0.000 0.827 141 E CB 1.404 30.619 29.700 -0.810 0.000 1.101 141 E HN 0.362 nan 8.360 nan 0.000 0.393 142 L N 2.819 123.843 121.223 -0.332 0.000 2.309 142 L HA 0.467 4.809 4.340 0.003 0.000 0.282 142 L C 0.104 176.948 176.870 -0.043 0.000 1.036 142 L CA -0.289 54.515 54.840 -0.061 0.000 0.806 142 L CB 1.814 43.894 42.059 0.035 0.000 1.220 142 L HN 0.541 nan 8.230 nan 0.000 0.429 143 T N 2.621 117.221 114.554 0.076 0.000 3.071 143 T HA 0.343 4.695 4.350 0.003 0.000 0.311 143 T C -1.421 173.382 174.700 0.171 0.000 1.042 143 T CA -0.552 61.618 62.100 0.116 0.000 1.028 143 T CB 1.009 69.972 68.868 0.158 0.000 1.068 143 T HN 0.651 nan 8.240 nan 0.000 0.451 144 Q N 4.426 124.328 119.800 0.170 0.000 2.331 144 Q HA 0.375 4.717 4.340 0.003 0.000 0.267 144 Q C -1.103 175.068 176.000 0.285 0.000 1.006 144 Q CA -0.718 55.190 55.803 0.176 0.000 0.818 144 Q CB 0.867 29.668 28.738 0.105 0.000 1.276 144 Q HN 0.650 nan 8.270 nan 0.000 0.450 145 Y N 4.179 124.496 120.300 0.028 0.000 2.578 145 Y HA 0.089 4.641 4.550 0.004 0.000 0.339 145 Y C -1.664 174.241 175.900 0.008 0.000 1.231 145 Y CA -1.965 56.143 58.100 0.013 0.000 1.461 145 Y CB -0.272 38.190 38.460 0.004 0.000 1.323 145 Y HN 0.503 nan 8.280 nan 0.000 0.590 146 P HA -0.055 nan 4.420 nan 0.000 0.265 146 P C -0.079 177.257 177.300 0.059 0.000 1.187 146 P CA 0.163 63.295 63.100 0.054 0.000 0.766 146 P CB 0.836 32.538 31.700 0.004 0.000 0.820 147 K N 0.000 120.425 120.400 0.042 0.000 2.780 147 K HA 0.000 4.322 4.320 0.003 0.000 0.191 147 K CA 0.000 56.307 56.287 0.034 0.000 0.838 147 K CB 0.000 32.517 32.500 0.028 0.000 1.064 147 K HN 0.000 nan 8.250 nan 0.000 0.543