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 2isy_1_A DATA FIRST_RESID 2 DATA SEQUENCE NELVDTTEMY LRTIYDLEEE GVTPLRARIA ERLDQSGPTV SQTVSRMERD DATA SEQUENCE GLLRVAGDRH LELTEKGRAL AIAVMRKHRL AERLLVDVIG LPWEEVHAEA DATA SEQUENCE XRWEHVMSED VERRLVKVLN NPTTSPFGNP IPGLVELGVA SENLYFQ 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.511 175.510 0.002 0.000 1.280 2 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 2 N CB 0.000 38.476 38.487 -0.018 0.000 1.341 3 E N 2.149 122.356 120.200 0.012 0.000 2.209 3 E HA -0.086 4.190 4.350 -0.124 0.000 0.196 3 E C 1.037 177.649 176.600 0.021 0.000 0.993 3 E CA 0.983 57.397 56.400 0.023 0.000 0.819 3 E CB 0.275 29.992 29.700 0.029 0.000 0.745 3 E HN 0.601 nan 8.360 nan 0.000 0.477 4 L N -0.255 120.967 121.223 -0.002 0.000 2.395 4 L HA -0.109 4.157 4.340 -0.124 0.000 0.218 4 L C 1.668 178.449 176.870 -0.148 0.000 1.130 4 L CA 0.115 54.932 54.840 -0.038 0.000 0.826 4 L CB -0.000 42.042 42.059 -0.028 0.000 0.941 4 L HN -0.022 nan 8.230 nan 0.000 0.451 5 V N -2.179 117.678 119.914 -0.096 0.000 0.516 5 V HA -0.392 3.654 4.120 -0.124 0.000 0.092 5 V C 0.332 176.318 176.094 -0.180 0.000 2.243 5 V CA 2.196 64.435 62.300 -0.102 0.000 3.573 5 V CB -0.778 31.036 31.823 -0.014 0.000 0.862 5 V HN 0.623 nan 8.190 nan 0.000 0.902 6 D N -0.886 119.271 120.400 -0.404 0.000 2.476 6 D HA 0.451 5.016 4.640 -0.124 0.000 0.251 6 D C 0.760 176.915 176.300 -0.243 0.000 1.291 6 D CA 0.519 54.352 54.000 -0.278 0.000 0.939 6 D CB 2.008 42.683 40.800 -0.209 0.000 1.221 6 D HN 0.279 nan 8.370 nan 0.000 0.567 7 T N 1.745 116.226 114.554 -0.120 0.000 2.777 7 T HA -0.096 4.180 4.350 -0.124 0.000 0.266 7 T C 1.724 176.412 174.700 -0.020 0.000 1.040 7 T CA 1.506 63.578 62.100 -0.047 0.000 1.141 7 T CB 0.080 68.902 68.868 -0.077 0.000 0.868 7 T HN 0.415 nan 8.240 nan 0.000 0.444 8 T N 2.068 116.573 114.554 -0.082 0.000 2.708 8 T HA -0.093 4.183 4.350 -0.124 0.000 0.266 8 T C 1.938 176.673 174.700 0.058 0.000 1.037 8 T CA 1.194 63.259 62.100 -0.058 0.000 1.146 8 T CB -0.281 68.550 68.868 -0.062 0.000 0.865 8 T HN 0.519 nan 8.240 nan 0.000 0.435 9 E N 0.391 120.626 120.200 0.058 0.000 2.153 9 E HA -0.078 4.198 4.350 -0.124 0.000 0.194 9 E C 2.190 178.909 176.600 0.198 0.000 0.988 9 E CA 0.820 57.305 56.400 0.142 0.000 0.811 9 E CB -0.095 29.756 29.700 0.252 0.000 0.746 9 E HN 0.327 nan 8.360 nan 0.000 0.466 10 M N -0.457 119.243 119.600 0.167 0.000 2.200 10 M HA -0.110 4.296 4.480 -0.124 0.000 0.265 10 M C 1.811 178.231 176.300 0.201 0.000 1.066 10 M CA 1.365 56.777 55.300 0.186 0.000 1.127 10 M CB -0.745 31.927 32.600 0.120 0.000 1.379 10 M HN 0.145 nan 8.290 nan 0.000 0.420 11 Y N 0.790 121.106 120.300 0.026 0.000 2.145 11 Y HA -0.150 4.317 4.550 -0.137 0.000 0.286 11 Y C 2.391 178.317 175.900 0.043 0.000 1.145 11 Y CA 1.246 59.363 58.100 0.028 0.000 1.148 11 Y CB -1.045 37.425 38.460 0.015 0.000 0.981 11 Y HN 0.123 nan 8.280 nan 0.000 0.507 12 L N -0.703 120.646 121.223 0.210 0.000 1.989 12 L HA -0.271 3.995 4.340 -0.124 0.000 0.211 12 L C 2.681 179.630 176.870 0.131 0.000 1.071 12 L CA 1.545 56.472 54.840 0.144 0.000 0.749 12 L CB -0.535 41.589 42.059 0.107 0.000 0.890 12 L HN 0.098 nan 8.230 nan 0.000 0.431 13 R N -0.540 120.026 120.500 0.111 0.000 2.115 13 R HA -0.119 4.147 4.340 -0.124 0.000 0.230 13 R C 2.209 178.568 176.300 0.099 0.000 1.111 13 R CA 1.744 57.893 56.100 0.081 0.000 0.976 13 R CB -0.245 30.073 30.300 0.030 0.000 0.870 13 R HN 0.386 nan 8.270 nan 0.000 0.445 14 T N 0.999 115.592 114.554 0.066 0.000 2.821 14 T HA -0.053 4.223 4.350 -0.124 0.000 0.267 14 T C 1.850 176.571 174.700 0.036 0.000 1.046 14 T CA 0.984 63.095 62.100 0.019 0.000 1.139 14 T CB -0.035 68.794 68.868 -0.066 0.000 0.871 14 T HN 0.172 nan 8.240 nan 0.000 0.454 15 I N -0.210 120.398 120.570 0.063 0.000 2.252 15 I HA -0.147 3.948 4.170 -0.124 0.000 0.245 15 I C 2.231 178.400 176.117 0.087 0.000 1.102 15 I CA 1.318 62.657 61.300 0.065 0.000 1.385 15 I CB -0.363 37.685 38.000 0.080 0.000 1.064 15 I HN 0.186 nan 8.210 nan 0.000 0.414 16 Y N 2.056 122.363 120.300 0.012 0.000 2.114 16 Y HA -0.361 4.160 4.550 -0.048 0.000 0.282 16 Y C 2.251 178.150 175.900 -0.001 0.000 1.165 16 Y CA 1.998 60.104 58.100 0.010 0.000 1.148 16 Y CB -0.233 38.235 38.460 0.013 0.000 0.972 16 Y HN 0.215 nan 8.280 nan 0.000 0.504 17 D N 0.067 120.558 120.400 0.150 0.000 2.106 17 D HA -0.232 4.334 4.640 -0.124 0.000 0.191 17 D C 2.336 178.620 176.300 -0.027 0.000 0.997 17 D CA 1.843 55.875 54.000 0.053 0.000 0.834 17 D CB -0.628 40.191 40.800 0.032 0.000 0.956 17 D HN 0.383 nan 8.370 nan 0.000 0.448 18 L N 0.775 121.984 121.223 -0.024 0.000 2.013 18 L HA -0.210 4.056 4.340 -0.124 0.000 0.212 18 L C 2.379 179.210 176.870 -0.065 0.000 1.073 18 L CA 1.360 56.178 54.840 -0.038 0.000 0.753 18 L CB -0.482 41.565 42.059 -0.021 0.000 0.890 18 L HN 0.072 nan 8.230 nan 0.000 0.432 19 E N -0.053 120.086 120.200 -0.101 0.000 2.085 19 E HA -0.240 4.036 4.350 -0.124 0.000 0.194 19 E C 2.087 178.582 176.600 -0.176 0.000 0.994 19 E CA 1.236 57.546 56.400 -0.150 0.000 0.801 19 E CB -0.087 29.483 29.700 -0.217 0.000 0.743 19 E HN 0.523 nan 8.360 nan 0.000 0.453 20 E N 0.560 120.632 120.200 -0.213 0.000 2.204 20 E HA -0.169 4.106 4.350 -0.124 0.000 0.194 20 E C 1.507 178.058 176.600 -0.082 0.000 0.989 20 E CA 0.712 57.021 56.400 -0.152 0.000 0.824 20 E CB 0.046 29.680 29.700 -0.109 0.000 0.756 20 E HN 0.323 nan 8.360 nan 0.000 0.477 21 E N -0.569 119.589 120.200 -0.071 0.000 2.478 21 E HA 0.039 4.315 4.350 -0.124 0.000 0.194 21 E C 0.908 177.479 176.600 -0.048 0.000 1.045 21 E CA 0.260 56.630 56.400 -0.051 0.000 0.868 21 E CB 0.494 30.166 29.700 -0.046 0.000 0.885 21 E HN 0.323 nan 8.360 nan 0.000 0.505 22 G N 1.929 110.695 108.800 -0.056 0.000 2.160 22 G HA2 -0.279 3.607 3.960 -0.124 0.000 0.251 22 G HA3 -0.279 3.607 3.960 -0.124 0.000 0.251 22 G C 0.155 175.029 174.900 -0.044 0.000 1.008 22 G CA 0.504 45.575 45.100 -0.049 0.000 0.724 22 G HN 0.325 nan 8.290 nan 0.000 0.514 23 V N -0.388 119.501 119.914 -0.043 0.000 2.472 23 V HA 0.814 4.860 4.120 -0.124 0.000 0.290 23 V C 0.802 176.880 176.094 -0.027 0.000 1.037 23 V CA 0.259 62.539 62.300 -0.034 0.000 0.908 23 V CB 1.749 33.554 31.823 -0.031 0.000 0.985 23 V HN 0.638 nan 8.190 nan 0.000 0.454 24 T N 8.422 122.961 114.554 -0.025 0.000 2.831 24 T HA 0.212 4.488 4.350 -0.124 0.000 0.291 24 T C -2.457 172.258 174.700 0.024 0.000 0.981 24 T CA -0.271 61.823 62.100 -0.010 0.000 1.174 24 T CB 0.290 69.142 68.868 -0.026 0.000 0.929 24 T HN 0.798 nan 8.240 nan 0.000 0.532 25 P HA 0.309 nan 4.420 nan 0.000 0.273 25 P C -0.848 176.490 177.300 0.064 0.000 1.319 25 P CA 0.028 63.161 63.100 0.055 0.000 0.885 25 P CB 0.099 31.840 31.700 0.068 0.000 1.015 26 L N 2.906 124.148 121.223 0.031 0.000 2.341 26 L HA 0.471 4.737 4.340 -0.124 0.000 0.267 26 L C 1.810 178.682 176.870 0.002 0.000 1.009 26 L CA -1.050 53.807 54.840 0.028 0.000 0.819 26 L CB 1.836 43.911 42.059 0.027 0.000 1.323 26 L HN 0.173 nan 8.230 nan 0.000 0.425 27 R N 1.115 121.620 120.500 0.008 0.000 2.117 27 R HA -0.206 4.059 4.340 -0.124 0.000 0.243 27 R C 1.957 178.244 176.300 -0.022 0.000 1.143 27 R CA 1.642 57.740 56.100 -0.002 0.000 0.968 27 R CB -0.470 29.843 30.300 0.022 0.000 0.863 27 R HN 0.846 nan 8.270 nan 0.000 0.444 28 A N 1.393 124.206 122.820 -0.012 0.000 1.978 28 A HA -0.162 4.083 4.320 -0.124 0.000 0.220 28 A C 2.042 179.607 177.584 -0.032 0.000 1.170 28 A CA 1.159 53.186 52.037 -0.017 0.000 0.636 28 A CB -0.259 18.736 19.000 -0.008 0.000 0.810 28 A HN 0.130 nan 8.150 nan 0.000 0.448 29 R N -0.213 120.265 120.500 -0.037 0.000 2.075 29 R HA -0.005 4.261 4.340 -0.124 0.000 0.232 29 R C 2.000 178.251 176.300 -0.082 0.000 1.126 29 R CA 1.369 57.440 56.100 -0.048 0.000 0.963 29 R CB -0.927 29.349 30.300 -0.040 0.000 0.858 29 R HN 0.653 nan 8.270 nan 0.000 0.435 30 I N 0.966 121.464 120.570 -0.120 0.000 2.226 30 I HA -0.260 3.836 4.170 -0.124 0.000 0.245 30 I C 2.593 178.593 176.117 -0.194 0.000 1.100 30 I CA 1.375 62.538 61.300 -0.228 0.000 1.374 30 I CB -0.555 37.214 38.000 -0.384 0.000 1.057 30 I HN 0.085 nan 8.210 nan 0.000 0.413 31 A N 0.703 123.453 122.820 -0.117 0.000 1.865 31 A HA -0.260 3.986 4.320 -0.124 0.000 0.217 31 A C 2.206 179.761 177.584 -0.049 0.000 1.191 31 A CA 1.972 53.971 52.037 -0.063 0.000 0.623 31 A CB -0.701 18.283 19.000 -0.027 0.000 0.826 31 A HN 0.444 nan 8.150 nan 0.000 0.444 32 E N -0.680 119.492 120.200 -0.046 0.000 2.033 32 E HA -0.228 4.048 4.350 -0.124 0.000 0.199 32 E C 2.381 178.958 176.600 -0.038 0.000 1.011 32 E CA 1.643 58.022 56.400 -0.035 0.000 0.815 32 E CB -0.188 29.492 29.700 -0.033 0.000 0.755 32 E HN 0.548 nan 8.360 nan 0.000 0.451 33 R N 0.084 120.552 120.500 -0.054 0.000 2.115 33 R HA 0.015 4.280 4.340 -0.124 0.000 0.226 33 R C 1.994 178.272 176.300 -0.038 0.000 1.100 33 R CA 0.735 56.807 56.100 -0.045 0.000 0.980 33 R CB 0.001 30.269 30.300 -0.054 0.000 0.875 33 R HN 0.175 nan 8.270 nan 0.000 0.445 34 L N 0.457 121.642 121.223 -0.063 0.000 2.628 34 L HA 0.132 4.398 4.340 -0.124 0.000 0.229 34 L C -0.191 176.674 176.870 -0.007 0.000 1.137 34 L CA -0.216 54.602 54.840 -0.037 0.000 0.909 34 L CB -0.106 41.910 42.059 -0.071 0.000 1.137 34 L HN 0.141 nan 8.230 nan 0.000 0.470 35 D N 1.804 122.197 120.400 -0.011 0.000 2.697 35 D HA -0.191 4.375 4.640 -0.124 0.000 0.238 35 D C -0.009 176.300 176.300 0.014 0.000 1.152 35 D CA 0.877 54.879 54.000 0.003 0.000 0.666 35 D CB -0.287 40.519 40.800 0.010 0.000 1.037 35 D HN 0.415 nan 8.370 nan 0.000 0.423 36 Q N -0.431 119.377 119.800 0.014 0.000 2.399 36 Q HA 0.540 4.806 4.340 -0.124 0.000 0.276 36 Q C 0.300 176.317 176.000 0.029 0.000 1.098 36 Q CA -0.812 55.013 55.803 0.037 0.000 0.827 36 Q CB 1.852 30.637 28.738 0.078 0.000 1.386 36 Q HN 0.333 nan 8.270 nan 0.000 0.443 37 S N -0.502 115.218 115.700 0.034 0.000 2.600 37 S HA 0.225 4.621 4.470 -0.124 0.000 0.265 37 S C 1.160 175.779 174.600 0.032 0.000 1.325 37 S CA -0.062 58.154 58.200 0.026 0.000 1.002 37 S CB 0.989 64.204 63.200 0.024 0.000 0.921 37 S HN 0.820 nan 8.310 nan 0.000 0.554 38 G N 1.446 110.259 108.800 0.023 0.000 2.459 38 G HA2 -0.101 3.785 3.960 -0.124 0.000 0.217 38 G HA3 -0.101 3.785 3.960 -0.124 0.000 0.217 38 G C -1.023 173.897 174.900 0.034 0.000 1.183 38 G CA 0.819 45.934 45.100 0.025 0.000 0.776 38 G HN 0.673 nan 8.290 nan 0.000 0.552 39 P HA -0.007 nan 4.420 nan 0.000 0.217 39 P C 2.023 179.346 177.300 0.039 0.000 1.150 39 P CA 1.512 64.630 63.100 0.029 0.000 0.832 39 P CB -0.171 31.541 31.700 0.020 0.000 0.787 40 T N -0.605 113.977 114.554 0.047 0.000 2.708 40 T HA -0.110 4.166 4.350 -0.124 0.000 0.266 40 T C 1.840 176.603 174.700 0.105 0.000 1.037 40 T CA 1.307 63.443 62.100 0.060 0.000 1.146 40 T CB -1.054 67.854 68.868 0.066 0.000 0.865 40 T HN -0.119 nan 8.240 nan 0.000 0.435 41 V N 1.595 121.598 119.914 0.148 0.000 2.332 41 V HA -0.195 3.851 4.120 -0.124 0.000 0.248 41 V C 2.703 178.905 176.094 0.180 0.000 1.055 41 V CA 1.957 64.402 62.300 0.241 0.000 1.038 41 V CB -0.853 31.047 31.823 0.128 0.000 0.651 41 V HN 0.449 nan 8.190 nan 0.000 0.450 42 S N -0.686 115.071 115.700 0.095 0.000 2.368 42 S HA -0.286 4.110 4.470 -0.124 0.000 0.225 42 S C 1.991 176.617 174.600 0.043 0.000 1.030 42 S CA 1.704 59.942 58.200 0.062 0.000 0.999 42 S CB -0.311 62.912 63.200 0.038 0.000 0.844 42 S HN 0.673 nan 8.310 nan 0.000 0.459 43 Q N 0.437 120.255 119.800 0.030 0.000 2.046 43 Q HA -0.057 4.209 4.340 -0.124 0.000 0.200 43 Q C 2.405 178.386 176.000 -0.031 0.000 0.975 43 Q CA 1.658 57.461 55.803 -0.000 0.000 0.836 43 Q CB -0.466 28.269 28.738 -0.005 0.000 0.896 43 Q HN 0.484 nan 8.270 nan 0.000 0.428 44 T N 0.432 114.953 114.554 -0.055 0.000 2.708 44 T HA -0.134 4.142 4.350 -0.124 0.000 0.266 44 T C 2.007 176.620 174.700 -0.145 0.000 1.037 44 T CA 1.332 63.312 62.100 -0.199 0.000 1.146 44 T CB -0.352 68.213 68.868 -0.505 0.000 0.865 44 T HN 0.034 nan 8.240 nan 0.000 0.435 45 V N 2.209 122.127 119.914 0.007 0.000 2.343 45 V HA -0.190 3.856 4.120 -0.124 0.000 0.247 45 V C 2.902 179.002 176.094 0.010 0.000 1.051 45 V CA 2.085 64.421 62.300 0.060 0.000 1.036 45 V CB -0.908 30.988 31.823 0.122 0.000 0.654 45 V HN 0.704 nan 8.190 nan 0.000 0.451 46 S N 0.275 115.975 115.700 0.001 0.000 2.383 46 S HA -0.227 4.169 4.470 -0.124 0.000 0.227 46 S C 2.155 176.743 174.600 -0.021 0.000 1.026 46 S CA 1.124 59.320 58.200 -0.007 0.000 0.981 46 S CB -0.487 62.710 63.200 -0.004 0.000 0.818 46 S HN 0.470 nan 8.310 nan 0.000 0.472 47 R N 1.051 121.528 120.500 -0.038 0.000 2.096 47 R HA 0.069 4.335 4.340 -0.124 0.000 0.235 47 R C 2.190 178.462 176.300 -0.048 0.000 1.127 47 R CA 1.724 57.795 56.100 -0.048 0.000 0.968 47 R CB -0.630 29.628 30.300 -0.070 0.000 0.861 47 R HN 0.568 nan 8.270 nan 0.000 0.440 48 M N -0.219 119.350 119.600 -0.053 0.000 2.200 48 M HA -0.098 4.307 4.480 -0.124 0.000 0.265 48 M C 2.156 178.447 176.300 -0.014 0.000 1.066 48 M CA 1.473 56.751 55.300 -0.036 0.000 1.127 48 M CB -0.257 32.325 32.600 -0.029 0.000 1.379 48 M HN 0.151 nan 8.290 nan 0.000 0.420 49 E N 0.820 121.014 120.200 -0.010 0.000 2.038 49 E HA -0.213 4.063 4.350 -0.124 0.000 0.195 49 E C 2.090 178.684 176.600 -0.010 0.000 1.000 49 E CA 1.385 57.781 56.400 -0.008 0.000 0.803 49 E CB 0.096 29.791 29.700 -0.007 0.000 0.750 49 E HN 0.362 nan 8.360 nan 0.000 0.448 50 R N 0.301 120.793 120.500 -0.013 0.000 2.103 50 R HA -0.153 4.113 4.340 -0.124 0.000 0.242 50 R C 1.669 177.962 176.300 -0.012 0.000 1.142 50 R CA 1.565 57.657 56.100 -0.013 0.000 0.960 50 R CB -0.236 30.055 30.300 -0.016 0.000 0.858 50 R HN 0.251 nan 8.270 nan 0.000 0.439 51 D N -0.920 119.470 120.400 -0.016 0.000 2.378 51 D HA 0.013 4.578 4.640 -0.124 0.000 0.227 51 D C 0.948 177.244 176.300 -0.007 0.000 1.012 51 D CA 1.034 55.026 54.000 -0.013 0.000 0.905 51 D CB 0.151 40.939 40.800 -0.020 0.000 0.895 51 D HN 0.489 nan 8.370 nan 0.000 0.532 52 G N 0.533 109.331 108.800 -0.004 0.000 2.147 52 G HA2 -0.289 3.597 3.960 -0.124 0.000 0.244 52 G HA3 -0.289 3.597 3.960 -0.124 0.000 0.244 52 G C 0.914 175.818 174.900 0.005 0.000 1.005 52 G CA 0.318 45.418 45.100 0.000 0.000 0.713 52 G HN 0.416 nan 8.290 nan 0.000 0.515 53 L N -1.425 119.802 121.223 0.007 0.000 2.408 53 L HA 0.436 4.701 4.340 -0.124 0.000 0.215 53 L C 1.089 177.972 176.870 0.022 0.000 1.081 53 L CA 0.878 55.727 54.840 0.017 0.000 0.840 53 L CB -0.001 42.068 42.059 0.017 0.000 1.002 53 L HN 0.462 nan 8.230 nan 0.000 0.468 54 L N -2.931 118.300 121.223 0.013 0.000 2.600 54 L HA 0.574 4.840 4.340 -0.124 0.000 0.257 54 L C -1.071 175.793 176.870 -0.010 0.000 1.048 54 L CA -1.066 53.779 54.840 0.007 0.000 0.869 54 L CB 1.636 43.706 42.059 0.018 0.000 1.482 54 L HN -0.112 nan 8.230 nan 0.000 0.408 55 R N 0.092 120.573 120.500 -0.032 0.000 2.637 55 R HA 0.847 5.112 4.340 -0.124 0.000 0.291 55 R C -1.387 174.862 176.300 -0.085 0.000 0.963 55 R CA -1.037 55.035 56.100 -0.048 0.000 0.901 55 R CB 2.331 32.602 30.300 -0.049 0.000 1.160 55 R HN 0.419 nan 8.270 nan 0.000 0.457 56 V N 2.615 122.488 119.914 -0.068 0.000 2.318 56 V HA 0.375 4.421 4.120 -0.124 0.000 0.271 56 V C 0.544 176.585 176.094 -0.088 0.000 1.030 56 V CA -0.574 61.676 62.300 -0.083 0.000 0.844 56 V CB 0.895 32.696 31.823 -0.037 0.000 1.015 56 V HN 0.966 nan 8.190 nan 0.000 0.460 57 A N 4.151 126.877 122.820 -0.157 0.000 2.327 57 A HA 0.589 4.835 4.320 -0.124 0.000 0.255 57 A C 1.729 179.314 177.584 0.001 0.000 1.099 57 A CA 0.404 52.389 52.037 -0.087 0.000 0.801 57 A CB -0.061 18.861 19.000 -0.130 0.000 1.062 57 A HN 0.998 nan 8.150 nan 0.000 0.496 58 G N 0.439 109.259 108.800 0.034 0.000 2.574 58 G HA2 -0.328 3.558 3.960 -0.124 0.000 0.220 58 G HA3 -0.328 3.558 3.960 -0.124 0.000 0.220 58 G C 0.799 175.728 174.900 0.049 0.000 1.173 58 G CA 1.411 46.534 45.100 0.038 0.000 0.772 58 G HN 0.924 nan 8.290 nan 0.000 0.585 59 D N -0.086 120.366 120.400 0.086 0.000 2.324 59 D HA 0.165 4.731 4.640 -0.124 0.000 0.235 59 D C 1.458 177.809 176.300 0.085 0.000 1.095 59 D CA 1.147 55.196 54.000 0.082 0.000 0.871 59 D CB -0.509 40.344 40.800 0.090 0.000 0.906 59 D HN 0.667 nan 8.370 nan 0.000 0.522 60 R N 0.320 120.859 120.500 0.065 0.000 3.892 60 R HA -0.200 4.066 4.340 -0.124 0.000 0.441 60 R C 0.617 176.955 176.300 0.063 0.000 1.052 60 R CA 1.396 57.522 56.100 0.043 0.000 1.190 60 R CB -3.713 26.610 30.300 0.038 0.000 1.808 60 R HN 0.893 nan 8.270 nan 0.000 0.538 61 H N 0.182 119.256 119.070 0.006 0.000 2.551 61 H HA 0.668 5.148 4.556 -0.126 0.000 0.358 61 H C -0.073 175.261 175.328 0.010 0.000 1.151 61 H CA -0.032 56.018 56.048 0.004 0.000 1.374 61 H CB 0.951 30.713 29.762 -0.000 0.000 1.473 61 H HN 0.433 nan 8.280 nan 0.000 0.574 62 L N 2.519 123.657 121.223 -0.143 0.000 2.295 62 L HA 0.354 4.620 4.340 -0.124 0.000 0.285 62 L C 0.260 177.026 176.870 -0.173 0.000 1.035 62 L CA -0.405 54.343 54.840 -0.154 0.000 0.806 62 L CB 1.445 43.491 42.059 -0.020 0.000 1.214 62 L HN 0.664 nan 8.230 nan 0.000 0.426 63 E N 2.867 122.959 120.200 -0.180 0.000 2.234 63 E HA 0.458 4.734 4.350 -0.124 0.000 0.266 63 E C -1.167 175.421 176.600 -0.020 0.000 0.877 63 E CA -0.759 55.590 56.400 -0.086 0.000 0.758 63 E CB 1.981 31.610 29.700 -0.119 0.000 1.170 63 E HN 0.462 nan 8.360 nan 0.000 0.415 64 L N 3.243 124.481 121.223 0.024 0.000 2.416 64 L HA 0.176 4.441 4.340 -0.124 0.000 0.272 64 L C 1.078 177.968 176.870 0.032 0.000 1.161 64 L CA -0.167 54.698 54.840 0.042 0.000 0.845 64 L CB 0.515 42.620 42.059 0.076 0.000 1.119 64 L HN 0.672 nan 8.230 nan 0.000 0.464 65 T N -1.579 112.991 114.554 0.027 0.000 2.732 65 T HA 0.100 4.376 4.350 -0.124 0.000 0.287 65 T C 1.047 175.766 174.700 0.032 0.000 0.993 65 T CA -0.746 61.368 62.100 0.023 0.000 0.966 65 T CB 0.948 69.825 68.868 0.016 0.000 1.047 65 T HN 0.519 nan 8.240 nan 0.000 0.527 66 E N 0.181 120.398 120.200 0.028 0.000 2.077 66 E HA -0.145 4.131 4.350 -0.124 0.000 0.193 66 E C 2.030 178.648 176.600 0.031 0.000 0.989 66 E CA 1.264 57.683 56.400 0.031 0.000 0.800 66 E CB -0.302 29.414 29.700 0.025 0.000 0.746 66 E HN 0.759 nan 8.360 nan 0.000 0.452 67 K N 0.345 120.760 120.400 0.025 0.000 2.002 67 K HA -0.108 4.138 4.320 -0.124 0.000 0.209 67 K C 2.224 178.841 176.600 0.027 0.000 1.048 67 K CA 1.510 57.810 56.287 0.022 0.000 0.930 67 K CB -0.410 32.099 32.500 0.016 0.000 0.714 67 K HN 0.130 nan 8.250 nan 0.000 0.438 68 G N 1.163 109.983 108.800 0.032 0.000 2.442 68 G HA2 -0.303 3.583 3.960 -0.124 0.000 0.219 68 G HA3 -0.303 3.583 3.960 -0.124 0.000 0.219 68 G C 1.586 176.520 174.900 0.057 0.000 1.141 68 G CA 0.981 46.107 45.100 0.042 0.000 0.763 68 G HN 0.370 nan 8.290 nan 0.000 0.554 69 R N 0.510 121.049 120.500 0.065 0.000 2.075 69 R HA 0.110 4.375 4.340 -0.124 0.000 0.232 69 R C 2.842 179.181 176.300 0.066 0.000 1.126 69 R CA 1.465 57.621 56.100 0.092 0.000 0.963 69 R CB -0.420 29.938 30.300 0.097 0.000 0.858 69 R HN 0.250 nan 8.270 nan 0.000 0.435 70 A N 1.156 124.002 122.820 0.043 0.000 1.908 70 A HA -0.174 4.072 4.320 -0.124 0.000 0.218 70 A C 2.158 179.746 177.584 0.006 0.000 1.181 70 A CA 1.388 53.440 52.037 0.024 0.000 0.627 70 A CB -0.641 18.372 19.000 0.022 0.000 0.818 70 A HN 0.454 nan 8.150 nan 0.000 0.445 71 L N -0.948 120.281 121.223 0.011 0.000 2.056 71 L HA -0.100 4.165 4.340 -0.124 0.000 0.207 71 L C 2.873 179.732 176.870 -0.018 0.000 1.078 71 L CA 1.256 56.099 54.840 0.005 0.000 0.749 71 L CB -0.318 41.753 42.059 0.020 0.000 0.901 71 L HN 0.402 nan 8.230 nan 0.000 0.433 72 A N 0.046 122.856 122.820 -0.017 0.000 1.902 72 A HA -0.201 4.045 4.320 -0.124 0.000 0.217 72 A C 2.132 179.548 177.584 -0.279 0.000 1.181 72 A CA 1.734 53.724 52.037 -0.078 0.000 0.623 72 A CB -0.749 18.269 19.000 0.031 0.000 0.818 72 A HN 0.456 nan 8.150 nan 0.000 0.443 73 I N -0.190 120.236 120.570 -0.239 0.000 2.163 73 I HA -0.317 3.779 4.170 -0.124 0.000 0.243 73 I C 2.984 178.989 176.117 -0.186 0.000 1.085 73 I CA 1.183 62.309 61.300 -0.289 0.000 1.347 73 I CB -0.315 37.633 38.000 -0.085 0.000 1.044 73 I HN 0.367 nan 8.210 nan 0.000 0.408 74 A N 0.204 122.965 122.820 -0.098 0.000 1.933 74 A HA -0.150 4.096 4.320 -0.124 0.000 0.218 74 A C 2.402 179.948 177.584 -0.063 0.000 1.175 74 A CA 1.753 53.755 52.037 -0.058 0.000 0.628 74 A CB -0.906 18.078 19.000 -0.026 0.000 0.814 74 A HN 0.264 nan 8.150 nan 0.000 0.444 75 V N -0.646 119.221 119.914 -0.078 0.000 2.358 75 V HA -0.267 3.779 4.120 -0.124 0.000 0.246 75 V C 2.554 178.598 176.094 -0.083 0.000 1.047 75 V CA 2.274 64.531 62.300 -0.072 0.000 1.035 75 V CB -0.663 31.132 31.823 -0.046 0.000 0.658 75 V HN 0.672 nan 8.190 nan 0.000 0.452 76 M N 0.255 119.755 119.600 -0.166 0.000 2.229 76 M HA -0.105 4.301 4.480 -0.124 0.000 0.264 76 M C 2.145 178.436 176.300 -0.015 0.000 1.063 76 M CA 1.712 56.930 55.300 -0.137 0.000 1.114 76 M CB -0.766 31.603 32.600 -0.386 0.000 1.387 76 M HN 0.184 nan 8.290 nan 0.000 0.420 77 R N -0.001 120.469 120.500 -0.050 0.000 2.070 77 R HA -0.182 4.084 4.340 -0.124 0.000 0.233 77 R C 2.046 178.357 176.300 0.019 0.000 1.137 77 R CA 2.059 58.156 56.100 -0.005 0.000 0.945 77 R CB -0.183 30.107 30.300 -0.018 0.000 0.845 77 R HN 0.386 nan 8.270 nan 0.000 0.430 78 K N -1.104 119.303 120.400 0.011 0.000 2.103 78 K HA -0.228 4.018 4.320 -0.124 0.000 0.207 78 K C 2.102 178.725 176.600 0.039 0.000 1.048 78 K CA 1.853 58.153 56.287 0.021 0.000 0.930 78 K CB -0.385 32.118 32.500 0.005 0.000 0.716 78 K HN 0.347 nan 8.250 nan 0.000 0.444 79 H N 1.052 120.093 119.070 -0.050 0.000 2.290 79 H HA -0.030 4.515 4.556 -0.018 0.000 0.298 79 H C 1.895 177.223 175.328 0.001 0.000 1.087 79 H CA 1.827 57.849 56.048 -0.044 0.000 1.291 79 H CB 0.230 29.964 29.762 -0.046 0.000 1.369 79 H HN 0.034 nan 8.280 nan 0.000 0.492 80 R N -0.332 120.205 120.500 0.062 0.000 2.115 80 R HA -0.012 4.254 4.340 -0.124 0.000 0.226 80 R C 2.550 178.836 176.300 -0.022 0.000 1.100 80 R CA 1.085 57.203 56.100 0.031 0.000 0.980 80 R CB -0.102 30.270 30.300 0.120 0.000 0.875 80 R HN 0.337 nan 8.270 nan 0.000 0.445 81 L N 0.217 121.433 121.223 -0.011 0.000 2.046 81 L HA -0.160 4.105 4.340 -0.124 0.000 0.208 81 L C 2.664 179.510 176.870 -0.040 0.000 1.077 81 L CA 1.259 56.090 54.840 -0.016 0.000 0.747 81 L CB -0.565 41.497 42.059 0.006 0.000 0.896 81 L HN 0.238 nan 8.230 nan 0.000 0.432 82 A N -0.080 122.709 122.820 -0.052 0.000 1.902 82 A HA -0.232 4.014 4.320 -0.124 0.000 0.217 82 A C 2.153 179.602 177.584 -0.224 0.000 1.181 82 A CA 1.740 53.730 52.037 -0.078 0.000 0.623 82 A CB -0.452 18.517 19.000 -0.051 0.000 0.818 82 A HN 0.452 nan 8.150 nan 0.000 0.443 83 E N -0.791 119.257 120.200 -0.254 0.000 2.077 83 E HA -0.175 4.101 4.350 -0.124 0.000 0.193 83 E C 2.380 178.839 176.600 -0.235 0.000 0.989 83 E CA 0.734 56.989 56.400 -0.241 0.000 0.800 83 E CB -0.159 29.472 29.700 -0.114 0.000 0.746 83 E HN 0.345 nan 8.360 nan 0.000 0.452 84 R N 0.657 121.058 120.500 -0.165 0.000 2.080 84 R HA -0.172 4.094 4.340 -0.124 0.000 0.236 84 R C 2.515 178.718 176.300 -0.163 0.000 1.137 84 R CA 0.941 56.948 56.100 -0.154 0.000 0.943 84 R CB -0.935 29.315 30.300 -0.083 0.000 0.846 84 R HN 0.189 nan 8.270 nan 0.000 0.431 85 L N 1.391 122.542 121.223 -0.120 0.000 1.997 85 L HA -0.203 4.062 4.340 -0.124 0.000 0.216 85 L C 2.286 179.060 176.870 -0.161 0.000 1.074 85 L CA 1.744 56.527 54.840 -0.095 0.000 0.763 85 L CB -0.701 41.352 42.059 -0.011 0.000 0.890 85 L HN 0.152 nan 8.230 nan 0.000 0.434 86 L N -1.931 119.140 121.223 -0.254 0.000 2.083 86 L HA -0.202 4.064 4.340 -0.124 0.000 0.209 86 L C 2.311 178.982 176.870 -0.332 0.000 1.083 86 L CA 1.012 55.659 54.840 -0.322 0.000 0.752 86 L CB -0.470 41.322 42.059 -0.444 0.000 0.899 86 L HN 0.169 nan 8.230 nan 0.000 0.433 87 V N -0.755 118.915 119.914 -0.407 0.000 2.331 87 V HA -0.174 3.872 4.120 -0.124 0.000 0.242 87 V C 1.920 177.791 176.094 -0.372 0.000 1.034 87 V CA 1.614 63.579 62.300 -0.558 0.000 1.027 87 V CB -0.280 30.994 31.823 -0.915 0.000 0.667 87 V HN 0.352 nan 8.190 nan 0.000 0.457 88 D N -0.206 120.031 120.400 -0.271 0.000 2.149 88 D HA -0.076 4.490 4.640 -0.124 0.000 0.201 88 D C 1.906 178.134 176.300 -0.121 0.000 0.972 88 D CA 1.156 55.054 54.000 -0.170 0.000 0.835 88 D CB 0.112 40.839 40.800 -0.122 0.000 0.966 88 D HN 0.343 nan 8.370 nan 0.000 0.476 89 V N 0.096 119.941 119.914 -0.114 0.000 2.806 89 V HA 0.091 4.137 4.120 -0.124 0.000 0.239 89 V C 2.241 178.294 176.094 -0.069 0.000 1.113 89 V CA 0.278 62.535 62.300 -0.072 0.000 1.137 89 V CB 0.193 31.990 31.823 -0.044 0.000 0.865 89 V HN 0.049 nan 8.190 nan 0.000 0.482 90 I N 0.901 121.418 120.570 -0.088 0.000 2.584 90 I HA 0.191 4.287 4.170 -0.124 0.000 0.255 90 I C 1.816 177.877 176.117 -0.093 0.000 1.145 90 I CA 1.219 62.476 61.300 -0.071 0.000 1.462 90 I CB -0.258 37.705 38.000 -0.062 0.000 1.102 90 I HN 0.526 nan 8.210 nan 0.000 0.433 91 G N 1.836 110.549 108.800 -0.146 0.000 2.137 91 G HA2 -0.265 3.621 3.960 -0.124 0.000 0.237 91 G HA3 -0.265 3.621 3.960 -0.124 0.000 0.237 91 G C 0.071 174.878 174.900 -0.154 0.000 1.002 91 G CA -0.209 44.802 45.100 -0.148 0.000 0.702 91 G HN 0.219 nan 8.290 nan 0.000 0.515 92 L N 1.496 122.607 121.223 -0.186 0.000 2.499 92 L HA 0.502 4.768 4.340 -0.124 0.000 0.273 92 L C -1.403 175.355 176.870 -0.187 0.000 1.195 92 L CA -1.359 53.382 54.840 -0.164 0.000 0.882 92 L CB 0.137 42.080 42.059 -0.194 0.000 1.133 92 L HN -0.007 nan 8.230 nan 0.000 0.483 93 P HA -0.072 nan 4.420 nan 0.000 0.266 93 P C -0.157 177.141 177.300 -0.004 0.000 1.193 93 P CA 0.342 63.426 63.100 -0.027 0.000 0.770 93 P CB 0.264 31.990 31.700 0.044 0.000 0.836 94 W N 2.031 123.334 121.300 0.004 0.000 2.325 94 W HA -0.205 4.378 4.660 -0.128 0.000 0.299 94 W C 2.126 178.734 176.519 0.148 0.000 1.215 94 W CA 1.528 58.903 57.345 0.049 0.000 1.244 94 W CB -0.660 28.824 29.460 0.040 0.000 1.140 94 W HN 0.454 nan 8.180 nan 0.000 0.523 95 E N 0.133 120.525 120.200 0.321 0.000 2.482 95 E HA -0.116 4.160 4.350 -0.124 0.000 0.196 95 E C 0.994 177.688 176.600 0.155 0.000 1.047 95 E CA 1.022 57.557 56.400 0.225 0.000 0.869 95 E CB -0.306 29.485 29.700 0.152 0.000 0.836 95 E HN 0.368 nan 8.360 nan 0.000 0.520 96 E N 0.797 121.069 120.200 0.119 0.000 2.490 96 E HA 0.012 4.288 4.350 -0.124 0.000 0.209 96 E C 2.163 178.771 176.600 0.013 0.000 0.971 96 E CA 0.703 57.134 56.400 0.051 0.000 0.988 96 E CB 0.620 30.325 29.700 0.008 0.000 1.029 96 E HN 0.259 nan 8.360 nan 0.000 0.496 97 V N -0.190 119.754 119.914 0.049 0.000 2.379 97 V HA -0.223 3.823 4.120 -0.124 0.000 0.245 97 V C 2.349 178.427 176.094 -0.026 0.000 1.044 97 V CA 2.216 64.487 62.300 -0.048 0.000 1.036 97 V CB -0.580 31.162 31.823 -0.136 0.000 0.664 97 V HN 0.188 nan 8.190 nan 0.000 0.453 98 H N 1.371 120.480 119.070 0.064 0.000 2.319 98 H HA -0.026 4.444 4.556 -0.144 0.000 0.299 98 H C 2.218 177.568 175.328 0.037 0.000 1.092 98 H CA 2.615 58.683 56.048 0.034 0.000 1.302 98 H CB -0.519 29.231 29.762 -0.021 0.000 1.373 98 H HN 0.528 nan 8.280 nan 0.000 0.497 99 A N 0.272 123.079 122.820 -0.021 0.000 1.908 99 A HA -0.253 3.993 4.320 -0.124 0.000 0.218 99 A C 2.352 179.866 177.584 -0.117 0.000 1.181 99 A CA 2.075 54.084 52.037 -0.048 0.000 0.627 99 A CB -0.728 18.294 19.000 0.036 0.000 0.818 99 A HN 0.632 nan 8.150 nan 0.000 0.445 100 E N 0.178 120.271 120.200 -0.178 0.000 2.047 100 E HA 0.105 4.381 4.350 -0.124 0.000 0.191 100 E C 1.273 177.628 176.600 -0.409 0.000 0.987 100 E CA 0.823 57.042 56.400 -0.301 0.000 0.799 100 E CB -0.433 28.971 29.700 -0.492 0.000 0.752 100 E HN 0.620 nan 8.360 nan 0.000 0.449 104 W N 4.002 125.293 121.300 -0.016 0.000 2.392 104 W HA -0.069 4.508 4.660 -0.138 0.000 0.279 104 W C 1.967 178.430 176.519 -0.093 0.000 1.225 104 W CA 1.657 58.977 57.345 -0.041 0.000 1.233 104 W CB -0.430 28.993 29.460 -0.061 0.000 1.122 104 W HN 0.360 nan 8.180 nan 0.000 0.561 105 E N -0.821 119.398 120.200 0.033 0.000 2.267 105 E HA -0.232 4.044 4.350 -0.124 0.000 0.197 105 E C 1.241 177.673 176.600 -0.280 0.000 0.998 105 E CA 1.560 57.869 56.400 -0.153 0.000 0.830 105 E CB -0.786 28.771 29.700 -0.239 0.000 0.751 105 E HN 0.373 nan 8.360 nan 0.000 0.491 106 H N 0.384 119.512 119.070 0.097 0.000 2.553 106 H HA 0.104 4.584 4.556 -0.126 0.000 0.265 106 H C 1.818 177.162 175.328 0.026 0.000 0.964 106 H CA 1.164 57.243 56.048 0.053 0.000 1.156 106 H CB 1.085 30.877 29.762 0.050 0.000 1.411 106 H HN 0.314 nan 8.280 nan 0.000 0.558 107 V N -3.148 116.810 119.914 0.073 0.000 3.398 107 V HA 0.285 4.331 4.120 -0.124 0.000 0.298 107 V C 0.620 176.697 176.094 -0.029 0.000 1.496 107 V CA -0.215 62.092 62.300 0.011 0.000 1.044 107 V CB 0.078 31.877 31.823 -0.039 0.000 0.880 107 V HN -0.062 nan 8.190 nan 0.000 0.443 108 M N 3.180 122.772 119.600 -0.012 0.000 2.185 108 M HA 0.472 4.878 4.480 -0.124 0.000 0.357 108 M C 0.697 176.990 176.300 -0.011 0.000 1.260 108 M CA 0.242 55.531 55.300 -0.018 0.000 1.124 108 M CB 1.481 34.091 32.600 0.018 0.000 1.600 108 M HN 0.497 nan 8.290 nan 0.000 0.467 109 S N 1.736 117.424 115.700 -0.019 0.000 2.632 109 S HA 0.214 4.609 4.470 -0.124 0.000 0.267 109 S C 0.703 175.299 174.600 -0.006 0.000 1.276 109 S CA -0.725 57.468 58.200 -0.012 0.000 0.998 109 S CB 0.979 64.168 63.200 -0.018 0.000 0.953 109 S HN 0.776 nan 8.310 nan 0.000 0.547 110 E N 0.457 120.655 120.200 -0.004 0.000 2.150 110 E HA -0.152 4.124 4.350 -0.124 0.000 0.193 110 E C 0.980 177.578 176.600 -0.002 0.000 0.985 110 E CA 1.156 57.555 56.400 -0.002 0.000 0.814 110 E CB -0.169 29.531 29.700 -0.001 0.000 0.752 110 E HN 0.648 nan 8.360 nan 0.000 0.466 111 D N 0.351 120.748 120.400 -0.005 0.000 2.117 111 D HA -0.123 4.443 4.640 -0.124 0.000 0.197 111 D C 2.038 178.334 176.300 -0.006 0.000 0.987 111 D CA 0.701 54.697 54.000 -0.006 0.000 0.829 111 D CB -0.139 40.656 40.800 -0.009 0.000 0.961 111 D HN 0.011 nan 8.370 nan 0.000 0.460 112 V N 1.199 121.107 119.914 -0.008 0.000 2.358 112 V HA -0.197 3.849 4.120 -0.124 0.000 0.246 112 V C 2.281 178.377 176.094 0.003 0.000 1.047 112 V CA 1.489 63.786 62.300 -0.006 0.000 1.035 112 V CB -0.362 31.453 31.823 -0.013 0.000 0.658 112 V HN 0.209 nan 8.190 nan 0.000 0.452 113 E N -0.081 120.121 120.200 0.005 0.000 2.058 113 E HA -0.245 4.031 4.350 -0.124 0.000 0.194 113 E C 2.475 179.079 176.600 0.006 0.000 0.997 113 E CA 1.276 57.681 56.400 0.008 0.000 0.801 113 E CB -0.210 29.494 29.700 0.007 0.000 0.746 113 E HN 0.524 nan 8.360 nan 0.000 0.450 114 R N 0.398 120.900 120.500 0.003 0.000 2.105 114 R HA -0.078 4.188 4.340 -0.124 0.000 0.239 114 R C 2.387 178.689 176.300 0.002 0.000 1.135 114 R CA 0.867 56.968 56.100 0.003 0.000 0.967 114 R CB -0.072 30.229 30.300 0.002 0.000 0.861 114 R HN 0.025 nan 8.270 nan 0.000 0.442 115 R N 0.731 121.231 120.500 0.001 0.000 2.081 115 R HA -0.074 4.192 4.340 -0.124 0.000 0.235 115 R C 2.285 178.586 176.300 0.002 0.000 1.131 115 R CA 1.118 57.219 56.100 0.000 0.000 0.960 115 R CB -0.697 29.602 30.300 -0.001 0.000 0.856 115 R HN 0.299 nan 8.270 nan 0.000 0.436 116 L N 0.294 121.520 121.223 0.005 0.000 2.141 116 L HA -0.120 4.145 4.340 -0.124 0.000 0.209 116 L C 2.407 179.278 176.870 0.001 0.000 1.094 116 L CA 0.720 55.563 54.840 0.005 0.000 0.763 116 L CB -0.396 41.670 42.059 0.012 0.000 0.908 116 L HN -0.064 nan 8.230 nan 0.000 0.437 117 V N 0.037 119.952 119.914 0.002 0.000 2.407 117 V HA -0.300 3.745 4.120 -0.124 0.000 0.248 117 V C 2.440 178.534 176.094 0.000 0.000 1.055 117 V CA 1.776 64.078 62.300 0.002 0.000 1.049 117 V CB -0.478 31.347 31.823 0.004 0.000 0.662 117 V HN 0.444 nan 8.190 nan 0.000 0.455 118 K N -0.435 119.965 120.400 0.000 0.000 2.007 118 K HA -0.067 4.179 4.320 -0.124 0.000 0.206 118 K C 2.086 178.685 176.600 -0.002 0.000 1.047 118 K CA 1.220 57.507 56.287 -0.000 0.000 0.937 118 K CB -0.399 32.101 32.500 -0.000 0.000 0.718 118 K HN 0.297 nan 8.250 nan 0.000 0.438 119 V N 1.980 121.892 119.914 -0.003 0.000 2.407 119 V HA -0.203 3.843 4.120 -0.124 0.000 0.248 119 V C 1.971 178.060 176.094 -0.009 0.000 1.055 119 V CA 1.581 63.878 62.300 -0.005 0.000 1.049 119 V CB -0.395 31.426 31.823 -0.004 0.000 0.662 119 V HN 0.270 nan 8.190 nan 0.000 0.455 120 L N -0.027 121.190 121.223 -0.010 0.000 2.591 120 L HA 0.218 4.484 4.340 -0.124 0.000 0.228 120 L C 0.814 177.677 176.870 -0.012 0.000 1.133 120 L CA 0.191 55.021 54.840 -0.016 0.000 0.880 120 L CB -0.506 41.541 42.059 -0.020 0.000 1.033 120 L HN 0.449 nan 8.230 nan 0.000 0.450 121 N N 2.004 120.699 118.700 -0.007 0.000 2.806 121 N HA -0.236 4.430 4.740 -0.124 0.000 0.248 121 N C -0.492 175.017 175.510 -0.003 0.000 1.081 121 N CA 0.488 53.535 53.050 -0.005 0.000 0.680 121 N CB -1.606 36.877 38.487 -0.006 0.000 0.941 121 N HN 0.531 nan 8.380 nan 0.000 0.554 122 N N -2.129 116.571 118.700 -0.001 0.000 2.708 122 N HA -0.167 4.499 4.740 -0.124 0.000 0.255 122 N C -2.492 173.019 175.510 0.002 0.000 1.046 122 N CA 0.532 53.583 53.050 0.002 0.000 0.715 122 N CB -0.245 38.244 38.487 0.003 0.000 0.895 122 N HN 0.436 nan 8.380 nan 0.000 0.545 123 P HA 0.060 nan 4.420 nan 0.000 0.275 123 P C 0.590 177.895 177.300 0.008 0.000 1.227 123 P CA 0.157 63.258 63.100 0.001 0.000 0.781 123 P CB 1.173 32.870 31.700 -0.005 0.000 0.906 124 T N -2.639 111.921 114.554 0.011 0.000 3.043 124 T HA 0.190 4.466 4.350 -0.124 0.000 0.272 124 T C 0.525 175.243 174.700 0.029 0.000 0.990 124 T CA 0.092 62.203 62.100 0.018 0.000 0.897 124 T CB -0.341 68.534 68.868 0.011 0.000 1.111 124 T HN 0.607 nan 8.240 nan 0.000 0.529 125 T N 0.044 114.617 114.554 0.032 0.000 2.883 125 T HA 0.673 4.949 4.350 -0.124 0.000 0.301 125 T C -0.130 174.604 174.700 0.056 0.000 1.158 125 T CA -0.333 61.798 62.100 0.051 0.000 1.007 125 T CB 1.818 70.716 68.868 0.049 0.000 1.186 125 T HN 0.325 nan 8.240 nan 0.000 0.499 126 S N 0.900 116.658 115.700 0.096 0.000 2.608 126 S HA 0.346 4.742 4.470 -0.124 0.000 0.261 126 S C -1.732 172.908 174.600 0.066 0.000 1.314 126 S CA -0.935 57.327 58.200 0.105 0.000 0.992 126 S CB -0.042 63.296 63.200 0.229 0.000 0.935 126 S HN 0.554 nan 8.310 nan 0.000 0.564 127 P HA -0.005 nan 4.420 nan 0.000 0.221 127 P C 0.296 177.561 177.300 -0.057 0.000 1.145 127 P CA 1.180 64.206 63.100 -0.123 0.000 0.795 127 P CB -0.154 31.232 31.700 -0.524 0.000 0.775 128 F N -2.296 117.795 119.950 0.234 0.000 2.693 128 F HA 0.398 4.850 4.527 -0.125 0.000 0.303 128 F C 1.763 177.614 175.800 0.084 0.000 1.097 128 F CA 0.432 58.531 58.000 0.165 0.000 1.330 128 F CB -0.210 38.878 39.000 0.148 0.000 1.067 128 F HN -0.025 nan 8.300 nan 0.000 0.565 129 G N -0.173 108.742 108.800 0.192 0.000 2.194 129 G HA2 -0.248 3.638 3.960 -0.124 0.000 0.236 129 G HA3 -0.248 3.638 3.960 -0.124 0.000 0.236 129 G C 0.070 175.035 174.900 0.109 0.000 0.987 129 G CA -0.546 44.624 45.100 0.117 0.000 0.635 129 G HN 0.264 nan 8.290 nan 0.000 0.520 130 N N 2.247 121.035 118.700 0.147 0.000 2.498 130 N HA 0.454 5.120 4.740 -0.124 0.000 0.287 130 N C -2.564 173.013 175.510 0.111 0.000 1.097 130 N CA -1.136 51.989 53.050 0.125 0.000 0.973 130 N CB 1.683 40.261 38.487 0.152 0.000 1.153 130 N HN 0.173 nan 8.380 nan 0.000 0.472 131 P HA 0.152 nan 4.420 nan 0.000 0.271 131 P C -0.169 177.188 177.300 0.096 0.000 1.216 131 P CA 0.090 63.237 63.100 0.078 0.000 0.776 131 P CB 0.803 32.543 31.700 0.065 0.000 0.881 132 I N 5.452 126.067 120.570 0.075 0.000 2.337 132 I HA 0.197 4.293 4.170 -0.124 0.000 0.291 132 I C -1.472 174.683 176.117 0.062 0.000 1.046 132 I CA -2.036 59.305 61.300 0.070 0.000 1.324 132 I CB 0.895 38.924 38.000 0.049 0.000 1.409 132 I HN 0.223 nan 8.210 nan 0.000 0.494 133 P HA 0.251 nan 4.420 nan 0.000 0.278 133 P C 0.578 177.893 177.300 0.025 0.000 1.266 133 P CA -0.107 63.030 63.100 0.062 0.000 0.807 133 P CB 1.221 32.977 31.700 0.093 0.000 1.094 134 G N -0.089 108.728 108.800 0.028 0.000 2.162 134 G HA2 -0.280 3.606 3.960 -0.124 0.000 0.260 134 G HA3 -0.280 3.606 3.960 -0.124 0.000 0.260 134 G C 0.833 175.741 174.900 0.014 0.000 0.976 134 G CA 0.404 45.512 45.100 0.013 0.000 0.655 134 G HN 0.463 nan 8.290 nan 0.000 0.533 135 L N -0.122 121.113 121.223 0.019 0.000 2.141 135 L HA -0.066 4.200 4.340 -0.124 0.000 0.209 135 L C 2.913 179.792 176.870 0.016 0.000 1.094 135 L CA 1.356 56.205 54.840 0.016 0.000 0.763 135 L CB -0.523 41.546 42.059 0.018 0.000 0.908 135 L HN 0.272 nan 8.230 nan 0.000 0.437 136 V N -0.115 119.810 119.914 0.019 0.000 2.261 136 V HA -0.260 3.786 4.120 -0.124 0.000 0.246 136 V C 2.353 178.456 176.094 0.016 0.000 1.047 136 V CA 1.854 64.165 62.300 0.018 0.000 1.015 136 V CB -0.502 31.334 31.823 0.021 0.000 0.642 136 V HN 0.399 nan 8.190 nan 0.000 0.446 137 E N 0.272 120.481 120.200 0.016 0.000 2.118 137 E HA -0.188 4.088 4.350 -0.124 0.000 0.195 137 E C 2.101 178.707 176.600 0.010 0.000 0.992 137 E CA 0.912 57.320 56.400 0.013 0.000 0.804 137 E CB -0.391 29.317 29.700 0.013 0.000 0.741 137 E HN 0.423 nan 8.360 nan 0.000 0.458 138 L N -0.738 120.490 121.223 0.008 0.000 2.191 138 L HA -0.116 4.150 4.340 -0.124 0.000 0.212 138 L C 1.173 178.047 176.870 0.007 0.000 1.103 138 L CA 1.547 56.391 54.840 0.007 0.000 0.769 138 L CB -0.345 41.717 42.059 0.006 0.000 0.908 138 L HN 0.505 nan 8.230 nan 0.000 0.438 139 G N -1.282 107.524 108.800 0.009 0.000 2.148 139 G HA2 -0.239 3.647 3.960 -0.124 0.000 0.203 139 G HA3 -0.239 3.647 3.960 -0.124 0.000 0.203 139 G C 0.601 175.506 174.900 0.009 0.000 0.993 139 G CA 0.356 45.461 45.100 0.009 0.000 0.661 139 G HN 0.413 nan 8.290 nan 0.000 0.518 140 V N -3.612 116.308 119.914 0.010 0.000 3.605 140 V HA 0.843 4.889 4.120 -0.124 0.000 0.284 140 V C 0.753 176.854 176.094 0.011 0.000 1.386 140 V CA 1.037 63.343 62.300 0.009 0.000 1.053 140 V CB 0.396 32.224 31.823 0.008 0.000 0.857 140 V HN 1.989 nan 8.190 nan 0.000 0.436 141 A N 0.455 123.283 122.820 0.013 0.000 2.609 141 A HA 0.896 5.142 4.320 -0.124 0.000 0.291 141 A C -0.410 177.184 177.584 0.017 0.000 1.096 141 A CA 0.145 52.191 52.037 0.015 0.000 0.684 141 A CB 1.624 20.633 19.000 0.015 0.000 1.282 141 A HN 1.014 nan 8.150 nan 0.000 0.412 142 S N -0.169 115.542 115.700 0.019 0.000 2.667 142 S HA 0.779 5.175 4.470 -0.124 0.000 0.292 142 S C -0.879 173.735 174.600 0.023 0.000 1.126 142 S CA -0.713 57.500 58.200 0.021 0.000 0.881 142 S CB 1.659 64.872 63.200 0.022 0.000 1.132 142 S HN 0.681 nan 8.310 nan 0.000 0.492 143 E N 0.545 120.760 120.200 0.023 0.000 2.175 143 E HA 0.369 4.645 4.350 -0.124 0.000 0.278 143 E C -0.524 176.093 176.600 0.028 0.000 0.969 143 E CA -0.447 55.967 56.400 0.023 0.000 0.796 143 E CB 1.124 30.835 29.700 0.019 0.000 1.104 143 E HN 0.586 nan 8.360 nan 0.000 0.395 144 N N 2.173 120.894 118.700 0.035 0.000 2.476 144 N HA 0.424 5.090 4.740 -0.124 0.000 0.276 144 N C -0.825 174.705 175.510 0.034 0.000 1.204 144 N CA -0.671 52.408 53.050 0.048 0.000 0.974 144 N CB 1.192 39.720 38.487 0.068 0.000 1.204 144 N HN 0.147 nan 8.380 nan 0.000 0.543 145 L N 1.643 122.885 121.223 0.031 0.000 2.317 145 L HA 0.353 4.619 4.340 -0.124 0.000 0.281 145 L C -1.106 175.765 176.870 0.002 0.000 1.024 145 L CA -0.755 54.046 54.840 -0.066 0.000 0.810 145 L CB 0.941 42.871 42.059 -0.214 0.000 1.240 145 L HN 0.553 nan 8.230 nan 0.000 0.427 146 Y N 2.967 123.166 120.300 -0.169 0.000 2.334 146 Y HA 0.439 4.915 4.550 -0.123 0.000 0.336 146 Y C -0.919 174.888 175.900 -0.155 0.000 0.960 146 Y CA -0.675 57.386 58.100 -0.065 0.000 1.164 146 Y CB 0.868 39.309 38.460 -0.031 0.000 1.155 146 Y HN 0.280 nan 8.280 nan 0.000 0.478 147 F N 6.090 125.790 119.950 -0.416 0.000 2.420 147 F HA 0.274 4.729 4.527 -0.121 0.000 0.352 147 F C 0.535 176.113 175.800 -0.370 0.000 1.108 147 F CA -0.229 57.603 58.000 -0.279 0.000 1.162 147 F CB 0.897 39.784 39.000 -0.187 0.000 1.118 147 F HN 0.536 nan 8.300 nan 0.000 0.510 148 Q N 0.000 119.811 119.800 0.019 0.000 2.315 148 Q HA 0.000 4.266 4.340 -0.124 0.000 0.214 148 Q CA 0.000 55.844 55.803 0.068 0.000 1.022 148 Q CB 0.000 28.823 28.738 0.142 0.000 1.108 148 Q HN 0.000 nan 8.270 nan 0.000 0.481