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 3a0b_1_O DATA FIRST_RESID 30 DATA SEQUENCE TLTYDDIVGT GLANKcPTLD DTARGAYPID SSQTYRIARL cLQPTTFLVK DATA SEQUENCE EEPKNKRQEA EFVPTKLVTR ETTSLDQIQG ELKVNSDGSL TFVEEDGIDF DATA SEQUENCE QPVTVQMAGG ERIPLLFTVK NLVASTQPNV TSITTSTDFK GEFNVPSYRT DATA SEQUENCE ANFLDPKGRG LASGYDSAIA LPQAKEEELA RANVKRFSLT KGQISLNVAK DATA SEQUENCE VDGRTGEIAG TFESEQLSDD DMGAHEPHEV KIQGVFYASI EP 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 30 T HA 0.000 nan 4.350 nan 0.000 0.228 30 T C 0.000 174.703 174.700 0.006 0.000 1.109 30 T CA 0.000 62.103 62.100 0.005 0.000 1.349 30 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 31 L N -0.001 121.228 121.223 0.009 0.000 2.365 31 L HA 0.970 5.311 4.340 0.000 0.000 0.273 31 L C -0.367 176.517 176.870 0.023 0.000 1.000 31 L CA -0.916 53.929 54.840 0.008 0.000 0.819 31 L CB 1.960 44.019 42.059 -0.001 0.000 1.284 31 L HN 0.048 nan 8.230 nan 0.000 0.418 32 T N -0.090 114.480 114.554 0.027 0.000 2.918 32 T HA 0.197 4.547 4.350 0.000 0.000 0.283 32 T C 0.742 175.486 174.700 0.073 0.000 1.001 32 T CA -0.087 62.049 62.100 0.059 0.000 1.041 32 T CB 0.665 69.568 68.868 0.060 0.000 1.028 32 T HN 0.648 nan 8.240 nan 0.000 0.511 33 Y N 2.554 122.856 120.300 0.004 0.000 2.271 33 Y HA -0.224 4.326 4.550 0.000 0.000 0.284 33 Y C 1.709 177.612 175.900 0.005 0.000 1.189 33 Y CA 2.509 60.612 58.100 0.005 0.000 1.229 33 Y CB -0.362 38.102 38.460 0.006 0.000 0.973 33 Y HN 0.835 nan 8.280 nan 0.000 0.537 34 D N -0.250 120.117 120.400 -0.055 0.000 2.085 34 D HA -0.165 4.475 4.640 0.000 0.000 0.199 34 D C 1.819 178.033 176.300 -0.144 0.000 0.981 34 D CA 1.708 55.629 54.000 -0.132 0.000 0.834 34 D CB -0.243 40.552 40.800 -0.009 0.000 0.992 34 D HN 0.315 nan 8.370 nan 0.000 0.457 35 D N 0.038 120.393 120.400 -0.075 0.000 2.191 35 D HA -0.198 4.442 4.640 0.000 0.000 0.190 35 D C 1.908 178.152 176.300 -0.094 0.000 1.007 35 D CA 1.119 55.081 54.000 -0.064 0.000 0.865 35 D CB -0.316 40.462 40.800 -0.036 0.000 0.929 35 D HN 0.308 nan 8.370 nan 0.000 0.447 36 I N 0.284 120.779 120.570 -0.126 0.000 3.059 36 I HA -0.043 4.127 4.170 0.000 0.000 0.270 36 I C 1.000 176.988 176.117 -0.215 0.000 1.238 36 I CA 0.033 61.252 61.300 -0.136 0.000 1.478 36 I CB -0.063 37.880 38.000 -0.095 0.000 1.097 36 I HN -0.194 nan 8.210 nan 0.000 0.455 37 V N 2.798 122.489 119.914 -0.371 0.000 2.475 37 V HA 0.194 4.315 4.120 0.000 0.000 0.292 37 V C 1.440 177.412 176.094 -0.203 0.000 1.003 37 V CA 1.127 63.168 62.300 -0.431 0.000 1.120 37 V CB -0.307 31.164 31.823 -0.586 0.000 0.937 37 V HN 0.783 nan 8.190 nan 0.000 0.476 38 G N 3.823 112.541 108.800 -0.137 0.000 2.148 38 G HA2 -0.347 3.613 3.960 0.000 0.000 0.254 38 G HA3 -0.347 3.613 3.960 0.000 0.000 0.254 38 G C 0.710 175.574 174.900 -0.059 0.000 0.981 38 G CA 1.296 46.352 45.100 -0.074 0.000 0.670 38 G HN 1.309 nan 8.290 nan 0.000 0.528 39 T N -2.333 112.180 114.554 -0.068 0.000 2.643 39 T HA 0.368 4.719 4.350 0.000 0.000 0.256 39 T C 2.157 176.838 174.700 -0.033 0.000 1.061 39 T CA 1.765 63.835 62.100 -0.049 0.000 1.163 39 T CB -0.177 68.659 68.868 -0.052 0.000 0.865 39 T HN 2.209 nan 8.240 nan 0.000 0.407 40 G N 0.853 109.637 108.800 -0.027 0.000 2.610 40 G HA2 0.200 4.160 3.960 0.000 0.000 0.136 40 G HA3 0.200 4.160 3.960 0.000 0.000 0.136 40 G C 0.117 175.010 174.900 -0.010 0.000 1.070 40 G CA 0.049 45.140 45.100 -0.015 0.000 0.812 40 G HN 1.308 nan 8.290 nan 0.000 0.495 41 L N -4.245 116.974 121.223 -0.008 0.000 4.379 41 L HA 0.730 5.070 4.340 0.000 0.000 0.437 41 L C 1.990 178.864 176.870 0.008 0.000 0.984 41 L CA 1.428 56.267 54.840 -0.002 0.000 1.693 41 L CB -0.588 41.464 42.059 -0.011 0.000 1.966 41 L HN 0.848 nan 8.230 nan 0.000 0.629 42 A N 0.681 123.503 122.820 0.004 0.000 2.259 42 A HA -0.047 4.273 4.320 0.000 0.000 0.212 42 A C 1.699 179.304 177.584 0.036 0.000 1.178 42 A CA 1.809 53.857 52.037 0.018 0.000 0.734 42 A CB -0.922 18.085 19.000 0.013 0.000 0.774 42 A HN 0.622 nan 8.150 nan 0.000 0.481 43 N N -0.648 118.072 118.700 0.035 0.000 2.187 43 N HA 0.097 4.837 4.740 0.000 0.000 0.212 43 N C -0.550 174.996 175.510 0.060 0.000 1.152 43 N CA 0.106 53.185 53.050 0.049 0.000 0.872 43 N CB 0.201 38.714 38.487 0.044 0.000 1.025 43 N HN 0.306 nan 8.380 nan 0.000 0.514 44 K N 0.409 120.839 120.400 0.049 0.000 2.307 44 K HA 0.366 4.687 4.320 0.000 0.000 0.263 44 K C -0.350 176.283 176.600 0.055 0.000 0.973 44 K CA -0.724 55.595 56.287 0.054 0.000 0.846 44 K CB 1.598 34.115 32.500 0.030 0.000 1.100 44 K HN 0.022 nan 8.250 nan 0.000 0.438 45 c N 3.054 121.704 118.600 0.084 0.000 2.801 45 c HA 0.085 4.655 4.570 0.000 0.000 0.376 45 c C -1.679 172.414 174.090 0.005 0.000 1.323 45 c CA -0.841 55.550 56.329 0.104 0.000 2.170 45 c CB -0.901 41.709 42.510 0.168 0.000 2.650 45 c HN 0.588 nan 8.230 nan 0.000 0.736 46 P HA 0.301 nan 4.420 nan 0.000 0.276 46 P C -0.330 176.751 177.300 -0.366 0.000 1.230 46 P CA 0.705 63.615 63.100 -0.317 0.000 0.776 46 P CB 0.313 31.621 31.700 -0.652 0.000 0.888 47 T N 1.643 116.047 114.554 -0.251 0.000 2.747 47 T HA 0.498 4.848 4.350 0.000 0.000 0.301 47 T C 0.541 175.105 174.700 -0.227 0.000 0.952 47 T CA -0.617 61.366 62.100 -0.196 0.000 0.983 47 T CB -0.685 68.113 68.868 -0.117 0.000 0.930 47 T HN 0.439 nan 8.240 nan 0.000 0.494 48 L N 2.407 123.476 121.223 -0.256 0.000 2.774 48 L HA 0.527 4.867 4.340 0.000 0.000 0.279 48 L C 0.859 177.653 176.870 -0.126 0.000 1.137 48 L CA -0.222 54.490 54.840 -0.213 0.000 1.021 48 L CB -1.867 40.083 42.059 -0.181 0.000 1.366 48 L HN 1.124 nan 8.230 nan 0.000 0.471 49 D N 2.440 122.773 120.400 -0.111 0.000 4.262 49 D HA 0.353 4.993 4.640 0.000 0.000 0.186 49 D C 0.584 176.853 176.300 -0.051 0.000 1.090 49 D CA 0.871 54.829 54.000 -0.071 0.000 0.711 49 D CB -0.911 39.855 40.800 -0.058 0.000 1.194 49 D HN 1.972 nan 8.370 nan 0.000 0.627 50 D N 0.876 121.250 120.400 -0.043 0.000 2.571 50 D HA 0.612 5.252 4.640 0.000 0.000 0.231 50 D C 1.439 177.727 176.300 -0.022 0.000 1.133 50 D CA 1.308 55.290 54.000 -0.031 0.000 0.862 50 D CB -0.896 39.889 40.800 -0.026 0.000 1.179 50 D HN 2.244 nan 8.370 nan 0.000 0.474 51 T N -1.419 113.126 114.554 -0.015 0.000 1.884 51 T HA 0.480 4.831 4.350 0.000 0.000 0.603 51 T C 0.330 175.027 174.700 -0.006 0.000 0.914 51 T CA 1.103 63.198 62.100 -0.008 0.000 3.205 51 T CB -1.888 66.976 68.868 -0.007 0.000 1.886 51 T HN 2.495 nan 8.240 nan 0.000 0.439 52 A N 1.187 124.007 122.820 -0.001 0.000 1.677 52 A HA 0.816 5.136 4.320 0.000 0.000 0.266 52 A C 0.576 178.168 177.584 0.014 0.000 1.270 52 A CA 0.815 52.855 52.037 0.006 0.000 0.989 52 A CB -0.788 18.213 19.000 0.001 0.000 1.101 52 A HN 2.401 nan 8.150 nan 0.000 0.456 53 R N 0.699 121.210 120.500 0.019 0.000 2.362 53 R HA 0.596 4.936 4.340 0.000 0.000 0.227 53 R C 1.155 177.476 176.300 0.035 0.000 0.905 53 R CA 1.118 57.234 56.100 0.026 0.000 1.067 53 R CB -0.287 30.026 30.300 0.021 0.000 1.078 53 R HN 2.101 nan 8.270 nan 0.000 0.516 54 G N 0.170 108.992 108.800 0.037 0.000 2.484 54 G HA2 0.452 4.412 3.960 0.000 0.000 0.235 54 G HA3 0.452 4.412 3.960 0.000 0.000 0.235 54 G C 0.352 175.291 174.900 0.065 0.000 1.282 54 G CA 0.380 45.507 45.100 0.045 0.000 0.857 54 G HN 0.854 nan 8.290 nan 0.000 0.571 55 A N 1.204 124.065 122.820 0.068 0.000 2.261 55 A HA 0.644 4.965 4.320 0.000 0.000 0.323 55 A C -1.042 176.629 177.584 0.144 0.000 1.107 55 A CA -0.694 51.402 52.037 0.098 0.000 0.883 55 A CB 0.972 20.012 19.000 0.067 0.000 1.251 55 A HN 0.811 nan 8.150 nan 0.000 0.502 56 Y N 2.110 122.426 120.300 0.027 0.000 2.367 56 Y HA 0.441 4.991 4.550 0.000 0.000 0.342 56 Y C -2.232 173.664 175.900 -0.006 0.000 0.979 56 Y CA -2.777 55.339 58.100 0.027 0.000 1.161 56 Y CB 1.050 39.535 38.460 0.042 0.000 1.155 56 Y HN 0.405 nan 8.280 nan 0.000 0.503 57 P HA 0.148 nan 4.420 nan 0.000 0.271 57 P C -0.361 176.560 177.300 -0.632 0.000 1.216 57 P CA 0.132 62.978 63.100 -0.424 0.000 0.776 57 P CB 1.537 33.081 31.700 -0.261 0.000 0.881 58 I N -0.719 119.604 120.570 -0.410 0.000 2.947 58 I HA 0.488 4.658 4.170 0.000 0.000 0.314 58 I C -0.013 175.982 176.117 -0.203 0.000 1.028 58 I CA -0.660 60.352 61.300 -0.480 0.000 1.077 58 I CB 1.820 39.602 38.000 -0.363 0.000 1.274 58 I HN 0.150 nan 8.210 nan 0.000 0.485 59 D N 0.263 120.622 120.400 -0.069 0.000 3.061 59 D HA 0.096 4.736 4.640 0.000 0.000 0.243 59 D C 1.051 177.390 176.300 0.066 0.000 1.572 59 D CA 1.530 55.577 54.000 0.079 0.000 1.269 59 D CB 1.419 42.357 40.800 0.230 0.000 1.023 59 D HN 0.802 nan 8.370 nan 0.000 0.280 60 S N -1.398 114.374 115.700 0.120 0.000 2.163 60 S HA -0.161 4.309 4.470 0.000 0.000 0.255 60 S C 0.904 175.551 174.600 0.078 0.000 1.361 60 S CA 1.480 59.731 58.200 0.085 0.000 1.162 60 S CB -1.883 61.343 63.200 0.044 0.000 1.460 60 S HN 0.208 nan 8.310 nan 0.000 0.653 61 S N 0.085 115.838 115.700 0.089 0.000 2.505 61 S HA 0.441 4.911 4.470 0.000 0.000 0.216 61 S C 0.179 174.818 174.600 0.064 0.000 1.018 61 S CA 0.686 58.923 58.200 0.062 0.000 0.911 61 S CB 0.173 63.402 63.200 0.049 0.000 0.818 61 S HN 0.726 nan 8.310 nan 0.000 0.497 62 Q N 0.993 120.859 119.800 0.111 0.000 2.359 62 Q HA 0.420 4.760 4.340 0.000 0.000 0.274 62 Q C -1.585 174.495 176.000 0.134 0.000 1.074 62 Q CA -0.568 55.267 55.803 0.054 0.000 0.810 62 Q CB 1.954 30.672 28.738 -0.034 0.000 1.342 62 Q HN 0.248 nan 8.270 nan 0.000 0.427 63 T N 2.625 117.200 114.554 0.035 0.000 2.875 63 T HA 0.472 4.823 4.350 0.000 0.000 0.284 63 T C -1.000 173.729 174.700 0.048 0.000 0.995 63 T CA -0.210 61.972 62.100 0.137 0.000 1.060 63 T CB 0.321 69.235 68.868 0.077 0.000 0.967 63 T HN 0.320 nan 8.240 nan 0.000 0.476 64 Y N 0.941 121.294 120.300 0.087 0.000 2.567 64 Y HA 0.811 5.361 4.550 0.000 0.000 0.333 64 Y C 0.466 176.423 175.900 0.095 0.000 1.106 64 Y CA -1.426 56.740 58.100 0.111 0.000 1.157 64 Y CB 1.506 40.068 38.460 0.171 0.000 1.277 64 Y HN 0.532 nan 8.280 nan 0.000 0.490 65 R N 1.428 122.068 120.500 0.233 0.000 2.739 65 R HA 0.649 4.989 4.340 0.000 0.000 0.271 65 R C -2.028 174.356 176.300 0.140 0.000 1.010 65 R CA -0.810 55.385 56.100 0.158 0.000 0.897 65 R CB 1.254 31.601 30.300 0.079 0.000 1.236 65 R HN 0.719 nan 8.270 nan 0.000 0.466 66 I N 1.859 122.508 120.570 0.130 0.000 2.390 66 I HA 0.579 4.749 4.170 0.000 0.000 0.283 66 I C 0.834 176.953 176.117 0.002 0.000 1.016 66 I CA -0.586 60.736 61.300 0.038 0.000 1.151 66 I CB 1.826 39.800 38.000 -0.043 0.000 1.293 66 I HN 0.777 nan 8.210 nan 0.000 0.458 67 A N 7.075 129.877 122.820 -0.029 0.000 1.923 67 A HA -0.215 4.105 4.320 0.000 0.000 0.222 67 A C 1.222 178.766 177.584 -0.066 0.000 1.258 67 A CA 2.080 54.093 52.037 -0.040 0.000 0.670 67 A CB -0.376 18.598 19.000 -0.043 0.000 0.834 67 A HN 0.916 nan 8.150 nan 0.000 0.470 68 R N -2.101 118.311 120.500 -0.147 0.000 2.564 68 R HA 0.705 5.045 4.340 0.000 0.000 0.284 68 R C -1.593 174.525 176.300 -0.302 0.000 1.031 68 R CA -0.875 55.114 56.100 -0.185 0.000 0.904 68 R CB 1.140 31.333 30.300 -0.179 0.000 1.199 68 R HN 0.208 nan 8.270 nan 0.000 0.443 69 L N 2.659 123.761 121.223 -0.201 0.000 2.317 69 L HA 0.631 4.971 4.340 0.000 0.000 0.281 69 L C -1.325 175.449 176.870 -0.159 0.000 1.024 69 L CA -0.713 53.994 54.840 -0.221 0.000 0.810 69 L CB 1.764 43.725 42.059 -0.164 0.000 1.240 69 L HN 0.920 nan 8.230 nan 0.000 0.427 70 c N 6.065 124.601 118.600 -0.106 0.000 2.535 70 c HA 0.740 5.310 4.570 0.000 0.000 0.319 70 c C -1.293 172.834 174.090 0.062 0.000 1.171 70 c CA -0.704 55.619 56.329 -0.009 0.000 1.394 70 c CB 0.742 43.297 42.510 0.074 0.000 1.990 70 c HN 0.725 nan 8.230 nan 0.000 0.466 71 L N 5.722 126.945 121.223 0.001 0.000 2.353 71 L HA 0.526 4.866 4.340 0.000 0.000 0.270 71 L C -0.009 177.014 176.870 0.256 0.000 1.003 71 L CA 0.368 55.180 54.840 -0.047 0.000 0.862 71 L CB 1.185 42.929 42.059 -0.524 0.000 1.221 71 L HN 0.716 nan 8.230 nan 0.000 0.430 72 Q N 5.785 125.850 119.800 0.442 0.000 2.290 72 Q HA 0.527 4.868 4.340 0.000 0.000 0.259 72 Q C -2.546 173.749 176.000 0.491 0.000 0.941 72 Q CA -1.654 54.386 55.803 0.396 0.000 0.912 72 Q CB 2.300 31.186 28.738 0.248 0.000 1.244 72 Q HN 0.265 nan 8.270 nan 0.000 0.441 73 P HA 0.293 nan 4.420 nan 0.000 0.283 73 P C -0.591 176.751 177.300 0.070 0.000 1.278 73 P CA -0.273 62.919 63.100 0.152 0.000 0.834 73 P CB 2.112 33.837 31.700 0.042 0.000 1.150 74 T N -1.530 113.016 114.554 -0.013 0.000 3.182 74 T HA 0.171 4.522 4.350 0.000 0.000 0.244 74 T C 0.379 175.103 174.700 0.041 0.000 0.981 74 T CA 0.728 62.826 62.100 -0.003 0.000 1.182 74 T CB -0.316 68.519 68.868 -0.056 0.000 1.043 74 T HN 0.657 nan 8.240 nan 0.000 0.424 75 T N 0.225 114.803 114.554 0.041 0.000 2.900 75 T HA 0.725 5.075 4.350 0.000 0.000 0.303 75 T C -1.388 173.433 174.700 0.200 0.000 1.142 75 T CA -0.822 61.356 62.100 0.131 0.000 1.007 75 T CB 1.581 70.463 68.868 0.023 0.000 1.156 75 T HN 0.159 nan 8.240 nan 0.000 0.490 76 F N 0.753 120.613 119.950 -0.151 0.000 2.480 76 F HA 0.756 5.283 4.527 0.000 0.000 0.329 76 F C -0.765 174.947 175.800 -0.146 0.000 1.091 76 F CA -1.275 56.633 58.000 -0.153 0.000 0.972 76 F CB 1.793 40.711 39.000 -0.137 0.000 1.150 76 F HN 0.259 nan 8.300 nan 0.000 0.467 77 L N 3.277 124.475 121.223 -0.041 0.000 2.438 77 L HA 0.530 4.870 4.340 0.000 0.000 0.270 77 L C -0.818 175.990 176.870 -0.103 0.000 0.972 77 L CA -0.543 54.219 54.840 -0.130 0.000 0.831 77 L CB 2.006 43.854 42.059 -0.352 0.000 1.273 77 L HN 0.260 nan 8.230 nan 0.000 0.405 78 V N 2.164 122.130 119.914 0.087 0.000 2.472 78 V HA 0.409 4.529 4.120 0.000 0.000 0.290 78 V C 0.214 176.531 176.094 0.371 0.000 1.037 78 V CA -0.953 61.471 62.300 0.206 0.000 0.908 78 V CB 1.734 33.669 31.823 0.186 0.000 0.985 78 V HN 0.601 nan 8.190 nan 0.000 0.454 79 K N 3.624 124.289 120.400 0.441 0.000 2.312 79 K HA 0.235 4.555 4.320 0.000 0.000 0.287 79 K C 0.142 176.765 176.600 0.038 0.000 1.062 79 K CA -0.239 56.190 56.287 0.238 0.000 0.934 79 K CB 0.469 32.955 32.500 -0.024 0.000 1.027 79 K HN 0.709 nan 8.250 nan 0.000 0.478 80 E N 3.070 123.280 120.200 0.018 0.000 2.384 80 E HA -0.036 4.314 4.350 0.000 0.000 0.266 80 E C -0.546 176.000 176.600 -0.091 0.000 1.012 80 E CA 0.170 56.556 56.400 -0.025 0.000 0.901 80 E CB 0.625 30.324 29.700 -0.001 0.000 0.967 80 E HN 0.410 nan 8.360 nan 0.000 0.435 81 E N 4.392 124.519 120.200 -0.122 0.000 2.026 81 E HA 0.164 4.514 4.350 0.000 0.000 0.253 81 E C -1.990 174.568 176.600 -0.070 0.000 1.056 81 E CA -1.702 54.620 56.400 -0.130 0.000 0.927 81 E CB -0.092 29.495 29.700 -0.189 0.000 1.172 81 E HN 0.361 nan 8.360 nan 0.000 0.445 82 P HA 0.108 nan 4.420 nan 0.000 0.271 82 P C 0.435 177.717 177.300 -0.031 0.000 1.216 82 P CA -0.248 62.830 63.100 -0.036 0.000 0.776 82 P CB 1.550 33.228 31.700 -0.037 0.000 0.881 83 K N 0.982 121.371 120.400 -0.018 0.000 2.097 83 K HA -0.052 4.268 4.320 0.000 0.000 0.206 83 K C 0.911 177.502 176.600 -0.015 0.000 1.049 83 K CA 0.806 57.085 56.287 -0.013 0.000 0.933 83 K CB -0.224 32.274 32.500 -0.005 0.000 0.717 83 K HN 0.482 nan 8.250 nan 0.000 0.442 84 N N 1.638 120.328 118.700 -0.017 0.000 2.444 84 N HA -0.032 4.708 4.740 0.000 0.000 0.255 84 N C 0.921 176.417 175.510 -0.023 0.000 1.255 84 N CA 0.253 53.293 53.050 -0.017 0.000 0.933 84 N CB 1.103 39.581 38.487 -0.016 0.000 1.143 84 N HN 0.197 nan 8.380 nan 0.000 0.453 85 K N 0.987 121.374 120.400 -0.021 0.000 2.157 85 K HA 0.071 4.391 4.320 0.000 0.000 0.207 85 K C 0.881 177.464 176.600 -0.028 0.000 1.030 85 K CA 0.314 56.586 56.287 -0.025 0.000 0.965 85 K CB -0.130 32.358 32.500 -0.020 0.000 0.877 85 K HN 0.398 nan 8.250 nan 0.000 0.460 86 R N 1.089 121.575 120.500 -0.023 0.000 2.849 86 R HA 0.110 4.450 4.340 0.000 0.000 0.238 86 R C -0.178 176.107 176.300 -0.025 0.000 1.403 86 R CA 0.114 56.199 56.100 -0.024 0.000 1.303 86 R CB -0.237 30.051 30.300 -0.019 0.000 1.191 86 R HN 0.195 nan 8.270 nan 0.000 0.533 87 Q N 2.000 121.782 119.800 -0.029 0.000 3.122 87 Q HA 0.091 4.432 4.340 0.000 0.000 0.282 87 Q C -1.219 174.756 176.000 -0.041 0.000 0.947 87 Q CA -0.480 55.305 55.803 -0.030 0.000 0.812 87 Q CB 0.783 29.507 28.738 -0.024 0.000 1.333 87 Q HN 0.340 nan 8.270 nan 0.000 0.430 88 E N -0.159 120.012 120.200 -0.048 0.000 3.571 88 E HA -0.142 4.208 4.350 0.000 0.000 0.340 88 E C -0.345 176.202 176.600 -0.088 0.000 0.766 88 E CA 1.009 57.368 56.400 -0.068 0.000 1.116 88 E CB -0.175 29.485 29.700 -0.066 0.000 0.948 88 E HN 0.496 nan 8.360 nan 0.000 0.498 89 A N 2.248 124.994 122.820 -0.122 0.000 2.511 89 A HA 0.254 4.574 4.320 0.000 0.000 0.242 89 A C 0.297 177.765 177.584 -0.195 0.000 1.069 89 A CA 0.026 51.968 52.037 -0.158 0.000 0.763 89 A CB 0.236 19.113 19.000 -0.205 0.000 1.001 89 A HN 0.615 nan 8.150 nan 0.000 0.498 90 E N 0.972 121.087 120.200 -0.142 0.000 2.222 90 E HA 0.580 4.930 4.350 0.000 0.000 0.267 90 E C -1.387 175.193 176.600 -0.033 0.000 0.963 90 E CA -0.400 55.947 56.400 -0.090 0.000 0.837 90 E CB 0.861 30.553 29.700 -0.013 0.000 1.183 90 E HN 0.486 nan 8.360 nan 0.000 0.403 91 F N 3.303 123.253 119.950 -0.001 0.000 2.300 91 F HA 0.291 4.818 4.527 0.000 0.000 0.364 91 F C -0.091 175.717 175.800 0.012 0.000 1.090 91 F CA -1.021 56.983 58.000 0.007 0.000 1.200 91 F CB 1.130 40.135 39.000 0.008 0.000 1.493 91 F HN 0.221 nan 8.300 nan 0.000 0.518 92 V N 6.137 126.192 119.914 0.235 0.000 2.953 92 V HA 0.451 4.571 4.120 0.000 0.000 0.304 92 V C -2.059 174.088 176.094 0.088 0.000 1.073 92 V CA -1.862 60.514 62.300 0.125 0.000 1.064 92 V CB 1.648 33.527 31.823 0.095 0.000 1.047 92 V HN 0.380 nan 8.190 nan 0.000 0.478 93 P HA 0.354 nan 4.420 nan 0.000 0.292 93 P C -1.174 176.141 177.300 0.025 0.000 1.283 93 P CA -0.194 62.923 63.100 0.028 0.000 0.835 93 P CB 1.531 33.241 31.700 0.016 0.000 1.017 94 T N -0.335 114.230 114.554 0.017 0.000 2.940 94 T HA 0.598 4.948 4.350 0.000 0.000 0.288 94 T C -0.271 174.397 174.700 -0.052 0.000 1.033 94 T CA -0.860 61.236 62.100 -0.007 0.000 1.033 94 T CB 1.234 70.102 68.868 0.001 0.000 1.079 94 T HN 0.044 nan 8.240 nan 0.000 0.496 95 K N 1.440 121.798 120.400 -0.069 0.000 2.185 95 K HA 0.488 4.808 4.320 0.000 0.000 0.269 95 K C -0.545 175.965 176.600 -0.151 0.000 0.987 95 K CA -1.182 55.048 56.287 -0.094 0.000 0.865 95 K CB 1.042 33.506 32.500 -0.061 0.000 1.090 95 K HN 0.621 nan 8.250 nan 0.000 0.450 96 L N 5.514 126.613 121.223 -0.206 0.000 2.774 96 L HA -0.005 4.335 4.340 0.000 0.000 0.279 96 L C 0.793 177.561 176.870 -0.170 0.000 1.137 96 L CA 0.614 55.289 54.840 -0.274 0.000 1.021 96 L CB -0.204 41.687 42.059 -0.280 0.000 1.366 96 L HN 0.637 nan 8.230 nan 0.000 0.471 97 V N 4.246 124.071 119.914 -0.148 0.000 2.283 97 V HA -0.075 4.045 4.120 0.000 0.000 0.243 97 V C 1.366 177.416 176.094 -0.072 0.000 1.039 97 V CA 1.469 63.717 62.300 -0.087 0.000 1.016 97 V CB -0.042 31.745 31.823 -0.060 0.000 0.650 97 V HN 0.921 nan 8.190 nan 0.000 0.449 98 T N 3.094 117.600 114.554 -0.079 0.000 2.933 98 T HA 0.066 4.417 4.350 0.000 0.000 0.306 98 T C 0.232 174.902 174.700 -0.050 0.000 1.045 98 T CA 0.093 62.166 62.100 -0.045 0.000 1.143 98 T CB -0.138 68.711 68.868 -0.031 0.000 1.003 98 T HN 0.460 nan 8.240 nan 0.000 0.540 99 R N 3.016 123.503 120.500 -0.022 0.000 2.570 99 R HA 0.010 4.350 4.340 0.000 0.000 0.277 99 R C 0.848 177.137 176.300 -0.017 0.000 1.039 99 R CA -0.262 55.827 56.100 -0.019 0.000 1.065 99 R CB 0.269 30.567 30.300 -0.003 0.000 0.964 99 R HN 0.727 nan 8.270 nan 0.000 0.428 100 E N 2.715 122.901 120.200 -0.023 0.000 3.490 100 E HA -0.214 4.136 4.350 0.000 0.000 0.232 100 E C -0.260 176.348 176.600 0.012 0.000 0.943 100 E CA 1.122 57.514 56.400 -0.013 0.000 0.933 100 E CB 0.141 29.836 29.700 -0.008 0.000 0.890 100 E HN 0.789 nan 8.360 nan 0.000 0.576 101 T N 0.278 114.846 114.554 0.023 0.000 3.567 101 T HA 0.030 4.380 4.350 0.000 0.000 0.314 101 T C 0.728 175.473 174.700 0.075 0.000 0.942 101 T CA 0.107 62.237 62.100 0.050 0.000 0.997 101 T CB 0.458 69.362 68.868 0.060 0.000 1.205 101 T HN 0.253 nan 8.240 nan 0.000 0.518 102 T N 1.729 116.329 114.554 0.076 0.000 3.272 102 T HA 0.376 4.727 4.350 0.000 0.000 0.250 102 T C 0.179 174.995 174.700 0.192 0.000 1.082 102 T CA -0.001 62.177 62.100 0.129 0.000 0.968 102 T CB -0.424 68.508 68.868 0.107 0.000 1.015 102 T HN 0.450 nan 8.240 nan 0.000 0.563 103 S N 0.566 116.364 115.700 0.163 0.000 2.607 103 S HA 0.689 5.159 4.470 0.000 0.000 0.303 103 S C -0.806 173.859 174.600 0.107 0.000 1.086 103 S CA -0.758 57.553 58.200 0.185 0.000 0.995 103 S CB 1.576 64.860 63.200 0.140 0.000 1.084 103 S HN 0.327 nan 8.310 nan 0.000 0.507 104 L N 2.371 123.636 121.223 0.070 0.000 2.366 104 L HA 0.499 4.839 4.340 0.000 0.000 0.266 104 L C -0.998 175.840 176.870 -0.053 0.000 1.010 104 L CA -0.507 54.296 54.840 -0.061 0.000 0.879 104 L CB 0.964 42.926 42.059 -0.162 0.000 1.228 104 L HN 0.470 nan 8.230 nan 0.000 0.439 105 D N 3.475 123.850 120.400 -0.041 0.000 2.375 105 D HA 0.380 5.020 4.640 0.000 0.000 0.247 105 D C -0.686 175.590 176.300 -0.041 0.000 1.061 105 D CA 0.070 54.057 54.000 -0.021 0.000 0.834 105 D CB 1.375 42.189 40.800 0.023 0.000 1.247 105 D HN 0.418 nan 8.370 nan 0.000 0.489 106 Q N 1.662 121.432 119.800 -0.050 0.000 2.235 106 Q HA -0.073 4.267 4.340 0.000 0.000 0.293 106 Q C -1.014 174.956 176.000 -0.050 0.000 1.193 106 Q CA 0.393 56.168 55.803 -0.047 0.000 0.631 106 Q CB -1.140 27.582 28.738 -0.028 0.000 0.921 106 Q HN 0.529 nan 8.270 nan 0.000 0.333 107 I N 0.766 121.307 120.570 -0.049 0.000 3.074 107 I HA 0.631 4.801 4.170 0.000 0.000 0.310 107 I C 0.113 176.251 176.117 0.034 0.000 1.153 107 I CA -0.829 60.460 61.300 -0.020 0.000 0.993 107 I CB 2.190 40.174 38.000 -0.027 0.000 1.237 107 I HN 0.457 nan 8.210 nan 0.000 0.443 108 Q N 1.966 121.798 119.800 0.053 0.000 2.854 108 Q HA 0.615 4.955 4.340 0.000 0.000 0.328 108 Q C -0.993 174.959 176.000 -0.081 0.000 0.808 108 Q CA -0.908 54.945 55.803 0.082 0.000 0.817 108 Q CB 2.235 30.997 28.738 0.040 0.000 1.377 108 Q HN 1.028 nan 8.270 nan 0.000 0.497 109 G N 1.169 109.889 108.800 -0.132 0.000 2.299 109 G HA2 0.102 4.062 3.960 0.000 0.000 0.219 109 G HA3 0.102 4.062 3.960 0.000 0.000 0.219 109 G C -0.766 173.970 174.900 -0.272 0.000 2.786 109 G CA -0.168 44.787 45.100 -0.241 0.000 1.025 109 G HN 0.853 nan 8.290 nan 0.000 0.582 110 E N -0.121 120.019 120.200 -0.099 0.000 0.873 110 E HA -0.234 4.116 4.350 0.000 0.000 0.368 110 E C -0.502 176.108 176.600 0.017 0.000 0.855 110 E CA 0.270 56.656 56.400 -0.023 0.000 1.391 110 E CB 0.104 29.791 29.700 -0.023 0.000 0.265 110 E HN 0.948 nan 8.360 nan 0.000 0.368 111 L N 5.898 127.207 121.223 0.143 0.000 2.270 111 L HA 0.275 4.615 4.340 0.000 0.000 0.286 111 L C -0.192 176.786 176.870 0.180 0.000 1.059 111 L CA 0.109 55.080 54.840 0.219 0.000 0.839 111 L CB 0.476 42.706 42.059 0.284 0.000 1.221 111 L HN 0.395 nan 8.230 nan 0.000 0.431 112 K N 3.649 124.129 120.400 0.132 0.000 2.118 112 K HA 0.726 5.046 4.320 0.000 0.000 0.254 112 K C -1.211 175.452 176.600 0.105 0.000 0.961 112 K CA -0.907 55.446 56.287 0.109 0.000 0.876 112 K CB 1.850 34.390 32.500 0.066 0.000 1.077 112 K HN 0.228 nan 8.250 nan 0.000 0.440 113 V N 3.336 123.304 119.914 0.090 0.000 2.398 113 V HA 0.216 4.336 4.120 0.000 0.000 0.286 113 V C -0.586 175.538 176.094 0.050 0.000 1.026 113 V CA -1.003 61.335 62.300 0.064 0.000 0.868 113 V CB 1.076 32.930 31.823 0.051 0.000 0.982 113 V HN 0.998 nan 8.190 nan 0.000 0.443 114 N N 2.486 121.210 118.700 0.040 0.000 2.489 114 N HA 0.170 4.910 4.740 0.000 0.000 0.284 114 N C 0.237 175.759 175.510 0.021 0.000 1.158 114 N CA -0.593 52.475 53.050 0.030 0.000 0.965 114 N CB 1.403 39.907 38.487 0.028 0.000 1.195 114 N HN 0.586 nan 8.380 nan 0.000 0.506 115 S N -0.662 115.048 115.700 0.017 0.000 3.399 115 S HA 0.000 4.471 4.470 0.000 0.000 0.267 115 S C -0.183 174.422 174.600 0.008 0.000 1.088 115 S CA 0.002 58.210 58.200 0.012 0.000 1.306 115 S CB -0.710 62.497 63.200 0.010 0.000 1.601 115 S HN 0.720 nan 8.310 nan 0.000 0.558 116 D N 2.180 122.584 120.400 0.007 0.000 2.206 116 D HA 0.291 4.931 4.640 0.000 0.000 0.074 116 D C 0.981 177.280 176.300 -0.002 0.000 1.416 116 D CA 0.731 54.733 54.000 0.002 0.000 1.233 116 D CB -0.123 40.679 40.800 0.004 0.000 2.663 116 D HN 0.563 nan 8.370 nan 0.000 0.197 117 G N 0.257 109.054 108.800 -0.004 0.000 4.260 117 G HA2 0.179 4.139 3.960 0.000 0.000 0.164 117 G HA3 0.179 4.139 3.960 0.000 0.000 0.164 117 G C 0.012 174.904 174.900 -0.014 0.000 0.955 117 G CA 0.824 45.916 45.100 -0.012 0.000 0.797 117 G HN 0.619 nan 8.290 nan 0.000 0.516 118 S N 0.612 116.309 115.700 -0.005 0.000 2.632 118 S HA 0.776 5.246 4.470 0.000 0.000 0.271 118 S C -0.082 174.539 174.600 0.034 0.000 1.260 118 S CA -0.519 57.681 58.200 0.001 0.000 1.010 118 S CB 1.425 64.624 63.200 -0.000 0.000 0.965 118 S HN 0.317 nan 8.310 nan 0.000 0.534 119 L N 1.439 122.703 121.223 0.067 0.000 2.307 119 L HA 0.505 4.846 4.340 0.000 0.000 0.284 119 L C -0.065 176.924 176.870 0.199 0.000 1.023 119 L CA -0.597 54.326 54.840 0.138 0.000 0.810 119 L CB 1.752 43.928 42.059 0.196 0.000 1.231 119 L HN 0.657 nan 8.230 nan 0.000 0.423 120 T N 3.382 118.043 114.554 0.178 0.000 2.893 120 T HA 0.340 4.690 4.350 0.000 0.000 0.324 120 T C -0.754 174.059 174.700 0.189 0.000 1.082 120 T CA -0.274 61.932 62.100 0.176 0.000 0.983 120 T CB 0.088 69.013 68.868 0.095 0.000 1.005 120 T HN 0.320 nan 8.240 nan 0.000 0.475 121 F N 6.289 126.280 119.950 0.069 0.000 2.411 121 F HA 0.653 5.180 4.527 0.000 0.000 0.350 121 F C -0.047 175.740 175.800 -0.022 0.000 1.114 121 F CA -0.424 57.572 58.000 -0.007 0.000 1.135 121 F CB 0.482 39.413 39.000 -0.115 0.000 1.120 121 F HN 0.286 nan 8.300 nan 0.000 0.495 122 V N 3.374 122.782 119.914 -0.843 0.000 6.113 122 V HA 0.568 4.688 4.120 0.000 0.000 0.273 122 V C -0.388 175.084 176.094 -1.037 0.000 1.580 122 V CA -0.696 61.185 62.300 -0.698 0.000 0.634 122 V CB 0.992 32.620 31.823 -0.325 0.000 1.447 122 V HN 0.826 nan 8.190 nan 0.000 0.389 123 E N -1.324 118.564 120.200 -0.519 0.000 2.396 123 E HA 0.361 4.711 4.350 0.000 0.000 0.280 123 E C -0.684 175.804 176.600 -0.187 0.000 1.065 123 E CA -0.258 55.922 56.400 -0.366 0.000 0.831 123 E CB 2.601 32.157 29.700 -0.240 0.000 1.272 123 E HN 0.702 nan 8.360 nan 0.000 0.443 124 E N 1.819 121.945 120.200 -0.123 0.000 3.679 124 E HA 0.119 4.469 4.350 0.000 0.000 0.210 124 E C -0.763 175.812 176.600 -0.043 0.000 1.188 124 E CA -0.224 56.133 56.400 -0.073 0.000 0.805 124 E CB 0.445 30.107 29.700 -0.064 0.000 3.183 124 E HN 0.412 nan 8.360 nan 0.000 0.562 125 D N -0.587 119.794 120.400 -0.031 0.000 2.398 125 D HA 0.513 5.153 4.640 0.000 0.000 0.247 125 D C -0.537 175.751 176.300 -0.020 0.000 1.227 125 D CA 1.555 55.547 54.000 -0.014 0.000 0.980 125 D CB 1.337 42.131 40.800 -0.009 0.000 1.106 125 D HN 0.620 nan 8.370 nan 0.000 0.493 126 G N 0.102 108.893 108.800 -0.015 0.000 2.397 126 G HA2 0.185 4.146 3.960 0.000 0.000 0.453 126 G HA3 0.185 4.146 3.960 0.000 0.000 0.453 126 G C -1.067 173.797 174.900 -0.059 0.000 1.579 126 G CA -0.605 44.471 45.100 -0.039 0.000 0.906 126 G HN 0.464 nan 8.290 nan 0.000 0.675 127 I N 1.012 121.514 120.570 -0.113 0.000 2.352 127 I HA 0.285 4.455 4.170 0.000 0.000 0.303 127 I C 0.928 176.841 176.117 -0.339 0.000 1.194 127 I CA -1.190 59.956 61.300 -0.258 0.000 1.518 127 I CB 0.034 37.875 38.000 -0.265 0.000 1.489 127 I HN 0.438 nan 8.210 nan 0.000 0.702 128 D N 3.658 123.900 120.400 -0.263 0.000 2.346 128 D HA 0.004 4.644 4.640 0.000 0.000 0.206 128 D C 0.593 176.752 176.300 -0.235 0.000 1.001 128 D CA 0.034 53.889 54.000 -0.243 0.000 0.871 128 D CB -0.317 40.384 40.800 -0.165 0.000 0.943 128 D HN 0.445 nan 8.370 nan 0.000 0.518 129 F N -0.387 119.532 119.950 -0.052 0.000 2.370 129 F HA 0.711 5.238 4.527 0.000 0.000 0.319 129 F C 0.140 175.972 175.800 0.053 0.000 1.129 129 F CA -0.732 57.264 58.000 -0.007 0.000 1.109 129 F CB 0.906 39.914 39.000 0.013 0.000 1.262 129 F HN -0.318 nan 8.300 nan 0.000 0.534 130 Q N 1.640 121.616 119.800 0.293 0.000 4.251 130 Q HA 0.124 4.464 4.340 0.000 0.000 0.123 130 Q C -2.895 173.306 176.000 0.334 0.000 0.844 130 Q CA -1.092 54.862 55.803 0.251 0.000 0.857 130 Q CB 0.759 29.582 28.738 0.141 0.000 1.516 130 Q HN 0.553 nan 8.270 nan 0.000 0.487 131 P HA 0.055 nan 4.420 nan 0.000 0.260 131 P C -0.036 177.458 177.300 0.323 0.000 1.185 131 P CA 0.328 63.676 63.100 0.413 0.000 0.763 131 P CB 0.717 32.607 31.700 0.317 0.000 0.776 132 V N 0.970 121.053 119.914 0.282 0.000 3.160 132 V HA 0.824 4.944 4.120 0.000 0.000 0.310 132 V C -0.230 175.905 176.094 0.067 0.000 1.181 132 V CA -0.727 61.659 62.300 0.144 0.000 1.047 132 V CB 1.998 33.871 31.823 0.083 0.000 1.068 132 V HN 0.490 nan 8.190 nan 0.000 0.441 133 T N 0.504 115.041 114.554 -0.028 0.000 2.838 133 T HA 0.899 5.250 4.350 0.000 0.000 0.292 133 T C -0.687 173.923 174.700 -0.150 0.000 1.113 133 T CA -0.209 61.850 62.100 -0.067 0.000 1.008 133 T CB 1.908 70.762 68.868 -0.024 0.000 1.259 133 T HN 1.803 nan 8.240 nan 0.000 0.520 134 V N -0.857 118.987 119.914 -0.118 0.000 3.216 134 V HA 0.738 4.858 4.120 0.000 0.000 0.302 134 V C -1.658 174.396 176.094 -0.067 0.000 1.286 134 V CA -1.150 61.071 62.300 -0.131 0.000 1.048 134 V CB 2.034 33.770 31.823 -0.145 0.000 1.081 134 V HN 0.854 nan 8.190 nan 0.000 0.442 135 Q N 1.660 121.427 119.800 -0.055 0.000 2.348 135 Q HA 0.652 4.992 4.340 0.000 0.000 0.265 135 Q C -0.408 175.587 176.000 -0.008 0.000 0.998 135 Q CA -0.645 55.142 55.803 -0.026 0.000 0.831 135 Q CB 1.754 30.477 28.738 -0.024 0.000 1.251 135 Q HN 0.889 nan 8.270 nan 0.000 0.456 136 M N 2.787 122.394 119.600 0.012 0.000 2.207 136 M HA 0.232 4.712 4.480 0.000 0.000 0.311 136 M C 1.050 177.367 176.300 0.028 0.000 1.127 136 M CA 0.859 56.179 55.300 0.034 0.000 1.181 136 M CB 0.735 33.374 32.600 0.064 0.000 1.409 136 M HN 0.866 nan 8.290 nan 0.000 0.461 137 A N 2.732 125.573 122.820 0.034 0.000 1.894 137 A HA -0.097 4.223 4.320 0.000 0.000 0.220 137 A C 1.406 179.005 177.584 0.024 0.000 1.237 137 A CA 2.265 54.318 52.037 0.027 0.000 0.660 137 A CB -2.113 16.906 19.000 0.032 0.000 0.835 137 A HN 1.009 nan 8.150 nan 0.000 0.461 138 G N -2.373 106.446 108.800 0.031 0.000 2.394 138 G HA2 0.313 4.273 3.960 0.000 0.000 0.256 138 G HA3 0.313 4.273 3.960 0.000 0.000 0.256 138 G C 1.052 175.964 174.900 0.021 0.000 1.504 138 G CA 0.413 45.529 45.100 0.027 0.000 1.051 138 G HN 0.925 nan 8.290 nan 0.000 0.550 139 G N -1.296 107.516 108.800 0.021 0.000 3.088 139 G HA2 0.197 4.158 3.960 0.000 0.000 0.217 139 G HA3 0.197 4.158 3.960 0.000 0.000 0.217 139 G C 0.615 175.525 174.900 0.016 0.000 1.159 139 G CA -0.008 45.102 45.100 0.016 0.000 0.760 139 G HN 0.550 nan 8.290 nan 0.000 0.550 140 E N 0.466 120.680 120.200 0.023 0.000 2.436 140 E HA 0.146 4.496 4.350 0.000 0.000 0.262 140 E C -0.049 176.555 176.600 0.008 0.000 1.063 140 E CA 0.216 56.630 56.400 0.022 0.000 0.944 140 E CB 0.415 30.140 29.700 0.042 0.000 0.950 140 E HN -0.064 nan 8.360 nan 0.000 0.444 141 R N 2.909 123.407 120.500 -0.003 0.000 2.422 141 R HA 0.316 4.657 4.340 0.000 0.000 0.307 141 R C -1.216 175.059 176.300 -0.042 0.000 1.004 141 R CA -0.822 55.269 56.100 -0.016 0.000 0.882 141 R CB 0.426 30.723 30.300 -0.005 0.000 1.164 141 R HN 0.346 nan 8.270 nan 0.000 0.489 142 I N 5.584 126.121 120.570 -0.055 0.000 2.355 142 I HA 0.373 4.543 4.170 0.000 0.000 0.288 142 I C -2.096 173.957 176.117 -0.107 0.000 0.999 142 I CA -2.106 59.136 61.300 -0.097 0.000 1.163 142 I CB 1.684 39.645 38.000 -0.065 0.000 1.316 142 I HN 0.249 nan 8.210 nan 0.000 0.454 143 P HA 0.666 nan 4.420 nan 0.000 0.298 143 P C -1.348 175.690 177.300 -0.437 0.000 1.334 143 P CA -0.661 62.245 63.100 -0.324 0.000 0.942 143 P CB 2.348 33.770 31.700 -0.464 0.000 1.162 144 L N 1.117 122.151 121.223 -0.316 0.000 2.502 144 L HA 0.713 5.053 4.340 0.000 0.000 0.253 144 L C -1.253 175.666 176.870 0.082 0.000 1.070 144 L CA -1.478 53.275 54.840 -0.145 0.000 0.871 144 L CB 2.165 44.253 42.059 0.048 0.000 1.487 144 L HN 0.266 nan 8.230 nan 0.000 0.408 145 L N -0.471 120.871 121.223 0.197 0.000 2.384 145 L HA 0.483 4.823 4.340 0.000 0.000 0.261 145 L C -0.824 176.206 176.870 0.267 0.000 1.024 145 L CA -0.404 54.620 54.840 0.307 0.000 0.899 145 L CB 1.033 43.291 42.059 0.331 0.000 1.243 145 L HN 0.614 nan 8.230 nan 0.000 0.449 146 F N 3.266 123.277 119.950 0.102 0.000 2.452 146 F HA 0.220 4.747 4.527 0.000 0.000 0.358 146 F C 0.677 176.421 175.800 -0.094 0.000 1.141 146 F CA 0.807 58.808 58.000 0.000 0.000 1.004 146 F CB 0.059 39.087 39.000 0.047 0.000 1.046 146 F HN 0.745 nan 8.300 nan 0.000 0.575 147 T N 3.523 117.828 114.554 -0.415 0.000 2.887 147 T HA 0.635 4.985 4.350 0.000 0.000 0.292 147 T C -0.311 173.725 174.700 -1.106 0.000 1.087 147 T CA -0.584 61.172 62.100 -0.573 0.000 1.009 147 T CB 1.538 70.250 68.868 -0.261 0.000 1.203 147 T HN 0.124 nan 8.240 nan 0.000 0.518 148 V N 1.424 120.845 119.914 -0.821 0.000 3.261 148 V HA 0.369 4.489 4.120 0.000 0.000 0.330 148 V C 0.564 176.466 176.094 -0.321 0.000 1.461 148 V CA -0.614 61.188 62.300 -0.830 0.000 1.127 148 V CB -0.096 31.413 31.823 -0.523 0.000 1.044 148 V HN 0.764 nan 8.190 nan 0.000 0.499 149 K N 2.568 122.827 120.400 -0.236 0.000 2.530 149 K HA -0.025 4.295 4.320 0.000 0.000 0.280 149 K C 1.211 177.825 176.600 0.024 0.000 1.004 149 K CA 1.043 57.295 56.287 -0.058 0.000 1.071 149 K CB -0.043 32.457 32.500 -0.000 0.000 0.876 149 K HN 0.448 nan 8.250 nan 0.000 0.487 150 N N 1.091 119.798 118.700 0.011 0.000 2.430 150 N HA -0.248 4.492 4.740 0.000 0.000 0.206 150 N C -0.182 175.340 175.510 0.019 0.000 1.257 150 N CA 0.942 54.006 53.050 0.022 0.000 2.683 150 N CB -0.786 37.740 38.487 0.066 0.000 0.842 150 N HN 0.450 nan 8.380 nan 0.000 0.455 151 L N 2.047 123.328 121.223 0.096 0.000 4.459 151 L HA -0.166 4.175 4.340 0.000 0.000 0.554 151 L C -0.329 176.567 176.870 0.044 0.000 1.098 151 L CA 1.237 56.155 54.840 0.130 0.000 0.521 151 L CB 0.089 42.236 42.059 0.147 0.000 0.599 151 L HN 0.157 nan 8.230 nan 0.000 1.090 152 V N 3.513 123.476 119.914 0.082 0.000 2.447 152 V HA 0.901 5.021 4.120 0.000 0.000 0.292 152 V C 0.280 176.468 176.094 0.157 0.000 1.021 152 V CA -0.345 61.993 62.300 0.062 0.000 0.850 152 V CB 0.950 32.790 31.823 0.028 0.000 1.005 152 V HN 1.228 nan 8.190 nan 0.000 0.426 153 A N 3.532 126.520 122.820 0.281 0.000 2.301 153 A HA 0.833 5.154 4.320 0.000 0.000 0.298 153 A C 0.316 178.117 177.584 0.361 0.000 1.185 153 A CA -0.289 51.971 52.037 0.372 0.000 0.830 153 A CB 0.836 20.068 19.000 0.387 0.000 1.112 153 A HN 1.019 nan 8.150 nan 0.000 0.508 154 S N 1.063 116.955 115.700 0.320 0.000 2.707 154 S HA 0.479 4.949 4.470 0.000 0.000 0.303 154 S C 0.012 174.645 174.600 0.057 0.000 1.132 154 S CA -0.386 57.922 58.200 0.180 0.000 1.046 154 S CB 1.498 64.751 63.200 0.088 0.000 1.004 154 S HN 0.890 nan 8.310 nan 0.000 0.483 155 T N 2.234 116.765 114.554 -0.038 0.000 2.847 155 T HA 0.233 4.584 4.350 0.000 0.000 0.279 155 T C -0.065 174.530 174.700 -0.176 0.000 0.984 155 T CA -0.513 61.393 62.100 -0.323 0.000 0.988 155 T CB 0.389 69.039 68.868 -0.364 0.000 1.040 155 T HN 0.452 nan 8.240 nan 0.000 0.528 156 Q N 2.124 121.803 119.800 -0.202 0.000 2.368 156 Q HA -0.015 4.325 4.340 0.000 0.000 0.331 156 Q C -1.557 174.398 176.000 -0.076 0.000 1.086 156 Q CA -0.677 55.056 55.803 -0.118 0.000 1.031 156 Q CB 0.631 29.303 28.738 -0.111 0.000 1.125 156 Q HN 0.469 nan 8.270 nan 0.000 0.389 157 P HA -0.242 nan 4.420 nan 0.000 0.221 157 P C -0.196 177.086 177.300 -0.029 0.000 1.153 157 P CA 1.657 64.738 63.100 -0.032 0.000 0.858 157 P CB 0.233 31.918 31.700 -0.025 0.000 0.783 158 N N -1.160 117.519 118.700 -0.035 0.000 2.594 158 N HA 0.333 5.073 4.740 0.000 0.000 0.280 158 N C -1.666 173.822 175.510 -0.037 0.000 1.156 158 N CA -0.505 52.527 53.050 -0.030 0.000 0.831 158 N CB 1.059 39.533 38.487 -0.023 0.000 1.379 158 N HN -0.297 nan 8.380 nan 0.000 0.536 159 V N 0.357 120.247 119.914 -0.040 0.000 2.823 159 V HA 0.648 4.769 4.120 0.000 0.000 0.312 159 V C 0.894 176.961 176.094 -0.046 0.000 1.072 159 V CA -0.441 61.833 62.300 -0.044 0.000 0.937 159 V CB 1.219 33.009 31.823 -0.055 0.000 1.013 159 V HN 0.614 nan 8.190 nan 0.000 0.430 160 T N -1.032 113.492 114.554 -0.050 0.000 3.026 160 T HA 0.318 4.668 4.350 0.000 0.000 0.245 160 T C 0.687 175.331 174.700 -0.094 0.000 1.004 160 T CA 0.512 62.573 62.100 -0.065 0.000 1.069 160 T CB 0.243 69.080 68.868 -0.051 0.000 1.005 160 T HN 0.756 nan 8.240 nan 0.000 0.472 161 S N 0.798 116.457 115.700 -0.070 0.000 2.571 161 S HA 0.575 5.045 4.470 0.000 0.000 0.284 161 S C -0.788 173.807 174.600 -0.009 0.000 1.128 161 S CA -0.758 57.400 58.200 -0.070 0.000 0.970 161 S CB 1.457 64.621 63.200 -0.059 0.000 1.039 161 S HN 0.294 nan 8.310 nan 0.000 0.485 162 I N 3.617 124.214 120.570 0.044 0.000 2.992 162 I HA -0.019 4.151 4.170 0.000 0.000 0.309 162 I C 1.330 177.492 176.117 0.076 0.000 1.170 162 I CA 0.389 61.740 61.300 0.086 0.000 1.862 162 I CB -1.197 36.910 38.000 0.179 0.000 1.579 162 I HN 0.611 nan 8.210 nan 0.000 0.885 163 T N 1.619 116.193 114.554 0.034 0.000 2.901 163 T HA 0.280 4.631 4.350 0.000 0.000 0.301 163 T C 0.715 175.438 174.700 0.037 0.000 1.012 163 T CA -0.866 61.252 62.100 0.030 0.000 1.135 163 T CB 0.293 69.165 68.868 0.007 0.000 0.936 163 T HN 0.634 nan 8.240 nan 0.000 0.539 164 T N 1.472 116.054 114.554 0.046 0.000 2.923 164 T HA 0.117 4.467 4.350 0.000 0.000 0.309 164 T C 1.018 175.741 174.700 0.038 0.000 1.059 164 T CA 0.051 62.182 62.100 0.052 0.000 1.133 164 T CB -0.240 68.654 68.868 0.043 0.000 1.053 164 T HN 1.198 nan 8.240 nan 0.000 0.530 165 S N 0.169 115.900 115.700 0.051 0.000 2.765 165 S HA -0.173 4.298 4.470 0.000 0.000 0.266 165 S C 0.751 175.350 174.600 -0.003 0.000 1.302 165 S CA 1.141 59.361 58.200 0.033 0.000 1.274 165 S CB -2.083 61.128 63.200 0.018 0.000 1.559 165 S HN 1.132 nan 8.310 nan 0.000 0.658 166 T N 2.992 117.536 114.554 -0.016 0.000 2.748 166 T HA 0.436 4.786 4.350 0.000 0.000 0.304 166 T C 0.274 174.865 174.700 -0.181 0.000 1.041 166 T CA 0.491 62.524 62.100 -0.112 0.000 1.033 166 T CB 0.433 69.232 68.868 -0.115 0.000 0.995 166 T HN 0.589 nan 8.240 nan 0.000 0.536 167 D N -1.319 118.832 120.400 -0.416 0.000 2.867 167 D HA 0.481 5.121 4.640 0.000 0.000 0.308 167 D C -0.457 175.232 176.300 -1.018 0.000 1.202 167 D CA -0.702 53.032 54.000 -0.444 0.000 1.035 167 D CB 0.431 41.121 40.800 -0.184 0.000 1.427 167 D HN 0.500 nan 8.370 nan 0.000 0.570 168 F N -1.189 118.734 119.950 -0.045 0.000 2.885 168 F HA 0.121 4.648 4.527 0.000 0.000 0.389 168 F C -0.140 175.646 175.800 -0.023 0.000 0.904 168 F CA -0.632 57.345 58.000 -0.039 0.000 1.047 168 F CB 0.286 39.234 39.000 -0.088 0.000 1.113 168 F HN 0.183 nan 8.300 nan 0.000 0.579 169 K N 1.995 122.458 120.400 0.105 0.000 2.365 169 K HA 0.056 4.376 4.320 0.000 0.000 0.242 169 K C 0.084 176.715 176.600 0.052 0.000 1.078 169 K CA 1.043 57.365 56.287 0.059 0.000 1.143 169 K CB -0.913 31.599 32.500 0.020 0.000 0.735 169 K HN 0.383 nan 8.250 nan 0.000 0.494 170 G N 2.424 111.247 108.800 0.038 0.000 2.846 170 G HA2 0.376 4.336 3.960 0.000 0.000 0.299 170 G HA3 0.376 4.336 3.960 0.000 0.000 0.299 170 G C -1.415 173.446 174.900 -0.066 0.000 1.242 170 G CA -0.803 44.305 45.100 0.015 0.000 0.800 170 G HN 0.570 nan 8.290 nan 0.000 0.538 171 E N -1.302 118.859 120.200 -0.065 0.000 2.390 171 E HA 0.734 5.084 4.350 0.000 0.000 0.249 171 E C -1.325 175.253 176.600 -0.037 0.000 0.981 171 E CA -0.566 55.727 56.400 -0.179 0.000 0.860 171 E CB 2.186 31.814 29.700 -0.121 0.000 1.278 171 E HN 0.520 nan 8.360 nan 0.000 0.416 172 F N -1.736 118.205 119.950 -0.014 0.000 2.765 172 F HA 0.386 4.913 4.527 0.000 0.000 0.313 172 F C -1.383 174.410 175.800 -0.011 0.000 1.136 172 F CA -1.375 56.611 58.000 -0.024 0.000 0.952 172 F CB 0.140 39.110 39.000 -0.051 0.000 1.268 172 F HN 0.135 nan 8.300 nan 0.000 0.441 173 N N 0.819 119.727 118.700 0.348 0.000 2.483 173 N HA 0.619 5.360 4.740 0.000 0.000 0.269 173 N C -1.149 174.529 175.510 0.280 0.000 1.209 173 N CA -0.397 52.798 53.050 0.242 0.000 0.969 173 N CB 2.111 40.685 38.487 0.144 0.000 1.173 173 N HN 0.541 nan 8.380 nan 0.000 0.475 174 V N 2.389 122.426 119.914 0.205 0.000 2.398 174 V HA 0.233 4.353 4.120 0.000 0.000 0.282 174 V C -1.866 174.289 176.094 0.102 0.000 1.014 174 V CA -1.264 61.133 62.300 0.163 0.000 0.838 174 V CB 1.614 33.549 31.823 0.186 0.000 1.018 174 V HN 0.500 nan 8.190 nan 0.000 0.432 175 P HA 0.061 nan 4.420 nan 0.000 0.219 175 P C 0.097 177.320 177.300 -0.128 0.000 1.231 175 P CA 0.475 63.650 63.100 0.125 0.000 0.673 175 P CB 0.328 32.168 31.700 0.233 0.000 0.768 176 S N -3.579 112.022 115.700 -0.165 0.000 2.569 176 S HA 0.297 4.767 4.470 0.000 0.000 0.280 176 S C 0.185 174.778 174.600 -0.013 0.000 1.111 176 S CA -0.503 57.502 58.200 -0.324 0.000 0.887 176 S CB 0.026 62.678 63.200 -0.913 0.000 1.095 176 S HN 0.210 nan 8.310 nan 0.000 0.476 177 Y N 3.808 124.026 120.300 -0.136 0.000 2.465 177 Y HA 0.123 4.673 4.550 0.000 0.000 0.289 177 Y C 0.593 176.403 175.900 -0.150 0.000 1.150 177 Y CA 1.264 59.300 58.100 -0.106 0.000 1.293 177 Y CB 0.125 38.518 38.460 -0.111 0.000 0.977 177 Y HN 0.564 nan 8.280 nan 0.000 0.556 178 R N -0.851 119.575 120.500 -0.124 0.000 2.535 178 R HA 0.284 4.624 4.340 0.000 0.000 0.274 178 R C -0.216 176.152 176.300 0.113 0.000 1.090 178 R CA -0.558 55.432 56.100 -0.183 0.000 0.930 178 R CB 0.696 30.692 30.300 -0.507 0.000 1.223 178 R HN -0.150 nan 8.270 nan 0.000 0.441 179 T N 1.295 115.914 114.554 0.107 0.000 2.709 179 T HA -0.073 4.277 4.350 0.000 0.000 0.345 179 T C 1.749 176.562 174.700 0.188 0.000 1.086 179 T CA 0.783 62.972 62.100 0.148 0.000 1.084 179 T CB 0.461 69.350 68.868 0.035 0.000 1.000 179 T HN 0.751 nan 8.240 nan 0.000 0.549 180 A N 1.554 124.413 122.820 0.065 0.000 2.084 180 A HA -0.146 4.174 4.320 0.000 0.000 0.221 180 A C 2.046 179.687 177.584 0.095 0.000 1.161 180 A CA 1.321 53.398 52.037 0.068 0.000 0.653 180 A CB -0.462 18.493 19.000 -0.075 0.000 0.802 180 A HN 0.764 nan 8.150 nan 0.000 0.457 181 N N -1.336 117.416 118.700 0.086 0.000 2.422 181 N HA 0.021 4.761 4.740 0.000 0.000 0.181 181 N C 0.026 175.604 175.510 0.113 0.000 1.080 181 N CA -0.040 53.053 53.050 0.072 0.000 0.893 181 N CB -0.210 38.297 38.487 0.032 0.000 0.973 181 N HN 0.482 nan 8.380 nan 0.000 0.456 182 F N 1.952 121.910 119.950 0.014 0.000 2.590 182 F HA 0.030 4.557 4.527 0.000 0.000 0.389 182 F C -0.186 175.626 175.800 0.020 0.000 1.049 182 F CA -0.378 57.627 58.000 0.008 0.000 1.199 182 F CB 0.267 39.272 39.000 0.009 0.000 1.058 182 F HN -0.158 nan 8.300 nan 0.000 0.556 183 L N 6.658 127.607 121.223 -0.457 0.000 2.262 183 L HA 0.259 4.599 4.340 0.000 0.000 0.288 183 L C 0.136 176.777 176.870 -0.381 0.000 1.035 183 L CA -0.810 53.853 54.840 -0.294 0.000 0.820 183 L CB 0.365 42.301 42.059 -0.206 0.000 1.204 183 L HN 0.538 nan 8.230 nan 0.000 0.424 184 D N 3.933 124.253 120.400 -0.133 0.000 2.349 184 D HA 0.056 4.696 4.640 0.000 0.000 0.239 184 D C -1.732 174.537 176.300 -0.052 0.000 1.315 184 D CA -0.996 52.977 54.000 -0.044 0.000 0.937 184 D CB -0.026 40.814 40.800 0.066 0.000 1.133 184 D HN 0.220 nan 8.370 nan 0.000 0.489 185 P HA -0.225 nan 4.420 nan 0.000 0.207 185 P C 0.478 177.780 177.300 0.004 0.000 0.954 185 P CA 1.260 64.357 63.100 -0.006 0.000 0.990 185 P CB -0.104 31.603 31.700 0.011 0.000 0.721 186 K N -0.327 120.085 120.400 0.019 0.000 2.336 186 K HA 0.070 4.390 4.320 0.000 0.000 0.262 186 K C 2.002 178.653 176.600 0.085 0.000 0.992 186 K CA 0.743 57.052 56.287 0.037 0.000 0.927 186 K CB -0.589 31.916 32.500 0.008 0.000 0.956 186 K HN 0.249 nan 8.250 nan 0.000 0.495 187 G N 2.431 111.355 108.800 0.206 0.000 2.740 187 G HA2 -0.350 3.610 3.960 0.000 0.000 0.224 187 G HA3 -0.350 3.610 3.960 0.000 0.000 0.224 187 G C 0.505 175.526 174.900 0.202 0.000 1.156 187 G CA 0.935 46.262 45.100 0.378 0.000 0.766 187 G HN 0.629 nan 8.290 nan 0.000 0.623 188 R N -0.038 120.571 120.500 0.183 0.000 2.629 188 R HA 0.265 4.606 4.340 0.000 0.000 0.277 188 R C 0.803 177.147 176.300 0.074 0.000 0.977 188 R CA 1.093 57.264 56.100 0.119 0.000 1.093 188 R CB -0.237 30.114 30.300 0.084 0.000 0.925 188 R HN 0.724 nan 8.270 nan 0.000 0.434 189 G N -0.845 108.002 108.800 0.077 0.000 2.367 189 G HA2 0.248 4.208 3.960 0.000 0.000 0.272 189 G HA3 0.248 4.208 3.960 0.000 0.000 0.272 189 G C -1.323 173.626 174.900 0.082 0.000 1.271 189 G CA -0.457 44.690 45.100 0.079 0.000 0.893 189 G HN 0.416 nan 8.290 nan 0.000 0.485 190 L N -0.366 120.909 121.223 0.086 0.000 3.211 190 L HA 0.762 5.102 4.340 0.000 0.000 0.175 190 L C 3.081 179.978 176.870 0.045 0.000 1.378 190 L CA 2.213 57.100 54.840 0.077 0.000 0.987 190 L CB -0.840 41.285 42.059 0.110 0.000 1.457 190 L HN 1.280 nan 8.230 nan 0.000 0.628 191 A N -0.855 121.986 122.820 0.036 0.000 1.929 191 A HA -0.188 4.133 4.320 0.000 0.000 0.221 191 A C 1.467 179.050 177.584 -0.001 0.000 1.211 191 A CA 2.240 54.281 52.037 0.006 0.000 0.657 191 A CB -0.818 18.181 19.000 -0.002 0.000 0.827 191 A HN 0.573 nan 8.150 nan 0.000 0.462 192 S N -1.929 113.771 115.700 -0.001 0.000 2.612 192 S HA 0.494 4.964 4.470 0.000 0.000 0.167 192 S C -0.325 174.254 174.600 -0.035 0.000 0.961 192 S CA 0.150 58.338 58.200 -0.020 0.000 1.085 192 S CB -0.232 62.947 63.200 -0.035 0.000 1.477 192 S HN 1.290 nan 8.310 nan 0.000 0.413 193 G N 1.538 110.329 108.800 -0.014 0.000 2.680 193 G HA2 0.577 4.538 3.960 0.000 0.000 0.290 193 G HA3 0.577 4.538 3.960 0.000 0.000 0.290 193 G C -1.187 173.732 174.900 0.031 0.000 1.355 193 G CA -0.721 44.369 45.100 -0.017 0.000 0.903 193 G HN 0.503 nan 8.290 nan 0.000 0.474 194 Y N -0.121 120.172 120.300 -0.012 0.000 2.757 194 Y HA -0.091 4.460 4.550 0.000 0.000 0.344 194 Y C 1.908 177.808 175.900 0.000 0.000 1.263 194 Y CA 0.756 58.851 58.100 -0.007 0.000 1.493 194 Y CB 0.866 39.320 38.460 -0.010 0.000 1.342 194 Y HN 0.806 nan 8.280 nan 0.000 0.627 195 D N 0.623 121.162 120.400 0.233 0.000 2.081 195 D HA -0.156 4.485 4.640 0.000 0.000 0.194 195 D C -0.100 176.244 176.300 0.073 0.000 0.986 195 D CA 1.757 55.825 54.000 0.114 0.000 0.837 195 D CB 0.091 40.943 40.800 0.087 0.000 0.985 195 D HN 0.236 nan 8.370 nan 0.000 0.448 196 S N -1.369 114.354 115.700 0.037 0.000 2.653 196 S HA 0.543 5.013 4.470 0.000 0.000 0.268 196 S C -1.287 173.293 174.600 -0.033 0.000 1.153 196 S CA -0.067 58.140 58.200 0.011 0.000 1.036 196 S CB 0.469 63.676 63.200 0.011 0.000 1.103 196 S HN 0.688 nan 8.310 nan 0.000 0.466 197 A N 4.143 126.942 122.820 -0.035 0.000 1.507 197 A HA -0.188 4.132 4.320 0.000 0.000 0.289 197 A C 0.821 178.333 177.584 -0.119 0.000 1.113 197 A CA 1.040 53.038 52.037 -0.065 0.000 1.249 197 A CB -1.031 17.947 19.000 -0.037 0.000 0.887 197 A HN 1.556 nan 8.150 nan 0.000 0.186 198 I N 2.324 122.766 120.570 -0.213 0.000 3.427 198 I HA 0.261 4.432 4.170 0.000 0.000 0.288 198 I C 2.093 178.098 176.117 -0.188 0.000 1.249 198 I CA 1.638 62.771 61.300 -0.278 0.000 1.421 198 I CB -0.199 37.435 38.000 -0.610 0.000 1.086 198 I HN 0.794 nan 8.210 nan 0.000 0.448 199 A N 0.878 123.615 122.820 -0.137 0.000 1.972 199 A HA 0.045 4.365 4.320 0.000 0.000 0.219 199 A C 1.017 178.562 177.584 -0.065 0.000 1.169 199 A CA 1.050 53.035 52.037 -0.087 0.000 0.635 199 A CB -0.815 18.150 19.000 -0.059 0.000 0.810 199 A HN 0.400 nan 8.150 nan 0.000 0.446 200 L N -1.150 120.036 121.223 -0.062 0.000 2.319 200 L HA 0.412 4.752 4.340 0.000 0.000 0.281 200 L C -2.193 174.647 176.870 -0.049 0.000 1.005 200 L CA -1.761 53.052 54.840 -0.045 0.000 0.828 200 L CB 1.798 43.838 42.059 -0.033 0.000 1.227 200 L HN -0.034 nan 8.230 nan 0.000 0.415 201 P HA 0.038 nan 4.420 nan 0.000 0.210 201 P C 0.811 178.095 177.300 -0.026 0.000 1.173 201 P CA 0.437 63.515 63.100 -0.038 0.000 0.898 201 P CB 0.362 32.041 31.700 -0.034 0.000 0.758 202 Q N -0.223 119.565 119.800 -0.020 0.000 2.415 202 Q HA 0.238 4.578 4.340 0.000 0.000 0.206 202 Q C 0.479 176.472 176.000 -0.012 0.000 0.946 202 Q CA 0.008 55.803 55.803 -0.014 0.000 0.951 202 Q CB -0.619 28.112 28.738 -0.011 0.000 1.026 202 Q HN 0.149 nan 8.270 nan 0.000 0.510 203 A N 1.625 124.436 122.820 -0.014 0.000 2.388 203 A HA 0.216 4.536 4.320 0.000 0.000 0.257 203 A C 0.267 177.846 177.584 -0.009 0.000 1.095 203 A CA -0.428 51.602 52.037 -0.011 0.000 0.791 203 A CB 0.479 19.471 19.000 -0.013 0.000 1.029 203 A HN -0.010 nan 8.150 nan 0.000 0.489 204 K N 1.779 122.176 120.400 -0.005 0.000 2.448 204 K HA 0.018 4.338 4.320 0.000 0.000 0.278 204 K C 0.619 177.218 176.600 -0.002 0.000 1.009 204 K CA 0.454 56.739 56.287 -0.003 0.000 0.995 204 K CB 0.653 33.153 32.500 -0.000 0.000 0.917 204 K HN 0.890 nan 8.250 nan 0.000 0.481 205 E N 1.805 122.004 120.200 -0.001 0.000 2.431 205 E HA -0.070 4.280 4.350 0.000 0.000 0.200 205 E C 0.398 177.001 176.600 0.006 0.000 0.995 205 E CA -0.087 56.314 56.400 0.001 0.000 0.915 205 E CB 0.108 29.808 29.700 0.001 0.000 0.930 205 E HN 0.478 nan 8.360 nan 0.000 0.496 206 E N 1.420 121.624 120.200 0.006 0.000 2.483 206 E HA -0.223 4.128 4.350 0.000 0.000 0.205 206 E C 1.222 177.828 176.600 0.010 0.000 1.075 206 E CA 0.895 57.300 56.400 0.008 0.000 0.889 206 E CB -0.084 29.621 29.700 0.007 0.000 0.816 206 E HN 0.365 nan 8.360 nan 0.000 0.567 207 E N 0.027 120.232 120.200 0.009 0.000 2.354 207 E HA 0.081 4.431 4.350 0.000 0.000 0.203 207 E C 1.899 178.506 176.600 0.013 0.000 0.841 207 E CA -0.023 56.384 56.400 0.011 0.000 1.046 207 E CB 0.083 29.788 29.700 0.009 0.000 1.040 207 E HN 0.161 nan 8.360 nan 0.000 0.504 208 L N 1.548 122.777 121.223 0.011 0.000 2.353 208 L HA -0.041 4.299 4.340 0.000 0.000 0.220 208 L C 2.365 179.246 176.870 0.018 0.000 1.133 208 L CA 1.285 56.132 54.840 0.012 0.000 0.798 208 L CB -0.967 41.096 42.059 0.006 0.000 0.922 208 L HN 0.053 nan 8.230 nan 0.000 0.445 209 A N 0.286 123.117 122.820 0.019 0.000 2.001 209 A HA -0.403 3.917 4.320 0.000 0.000 0.224 209 A C 2.462 180.064 177.584 0.031 0.000 1.203 209 A CA 2.460 54.511 52.037 0.024 0.000 0.667 209 A CB -0.709 18.305 19.000 0.023 0.000 0.823 209 A HN 0.464 nan 8.150 nan 0.000 0.473 210 R N -0.443 120.076 120.500 0.031 0.000 2.096 210 R HA -0.126 4.214 4.340 0.000 0.000 0.240 210 R C 1.990 178.315 176.300 0.042 0.000 1.139 210 R CA 2.302 58.425 56.100 0.038 0.000 0.952 210 R CB -0.503 29.819 30.300 0.036 0.000 0.854 210 R HN 0.471 nan 8.270 nan 0.000 0.436 211 A N -0.394 122.448 122.820 0.036 0.000 2.169 211 A HA 0.120 4.440 4.320 0.000 0.000 0.210 211 A C 1.391 179.000 177.584 0.043 0.000 1.168 211 A CA 0.256 52.317 52.037 0.040 0.000 0.813 211 A CB -0.153 18.865 19.000 0.029 0.000 0.861 211 A HN 0.383 nan 8.150 nan 0.000 0.481 212 N N 0.515 119.237 118.700 0.036 0.000 2.006 212 N HA -0.108 4.632 4.740 0.000 0.000 0.196 212 N C 0.966 176.505 175.510 0.049 0.000 1.057 212 N CA 1.641 54.713 53.050 0.037 0.000 0.853 212 N CB -0.817 37.687 38.487 0.028 0.000 1.051 212 N HN 0.323 nan 8.380 nan 0.000 0.423 213 V N 2.848 122.791 119.914 0.049 0.000 2.387 213 V HA 0.118 4.238 4.120 0.000 0.000 0.260 213 V C -0.297 175.838 176.094 0.069 0.000 1.054 213 V CA -0.407 61.927 62.300 0.056 0.000 0.967 213 V CB -0.272 31.581 31.823 0.049 0.000 1.036 213 V HN 0.103 nan 8.190 nan 0.000 0.481 214 K N 6.931 127.380 120.400 0.082 0.000 2.266 214 K HA 0.454 4.774 4.320 0.000 0.000 0.274 214 K C -0.405 176.266 176.600 0.118 0.000 1.090 214 K CA -0.562 55.785 56.287 0.101 0.000 0.925 214 K CB 0.908 33.478 32.500 0.116 0.000 1.225 214 K HN 0.717 nan 8.250 nan 0.000 0.458 215 R N 1.505 122.074 120.500 0.114 0.000 2.500 215 R HA 0.332 4.672 4.340 0.000 0.000 0.275 215 R C -0.425 175.986 176.300 0.185 0.000 1.051 215 R CA -0.638 55.545 56.100 0.139 0.000 1.088 215 R CB 0.116 30.479 30.300 0.106 0.000 1.063 215 R HN 0.394 nan 8.270 nan 0.000 0.511 216 F N 0.691 120.671 119.950 0.051 0.000 2.388 216 F HA 0.499 5.026 4.527 0.000 0.000 0.358 216 F C -0.671 175.158 175.800 0.048 0.000 1.122 216 F CA -0.497 57.534 58.000 0.052 0.000 1.056 216 F CB 1.298 40.325 39.000 0.044 0.000 1.155 216 F HN 0.508 nan 8.300 nan 0.000 0.461 217 S N 6.500 121.972 115.700 -0.380 0.000 2.617 217 S HA 0.705 5.176 4.470 0.000 0.000 0.283 217 S C -1.089 173.332 174.600 -0.298 0.000 1.189 217 S CA -0.724 57.346 58.200 -0.216 0.000 1.036 217 S CB 1.551 64.680 63.200 -0.119 0.000 1.014 217 S HN 0.767 nan 8.310 nan 0.000 0.522 218 L N 2.595 123.799 121.223 -0.032 0.000 2.464 218 L HA 0.749 5.089 4.340 0.000 0.000 0.266 218 L C -0.969 175.925 176.870 0.040 0.000 0.965 218 L CA -0.117 54.745 54.840 0.037 0.000 0.833 218 L CB 1.954 44.112 42.059 0.164 0.000 1.296 218 L HN 0.860 nan 8.230 nan 0.000 0.405 219 T N 0.520 115.098 114.554 0.041 0.000 2.894 219 T HA 0.508 4.858 4.350 0.000 0.000 0.309 219 T C -0.940 173.794 174.700 0.056 0.000 1.208 219 T CA -0.991 61.132 62.100 0.038 0.000 1.016 219 T CB 2.038 70.920 68.868 0.024 0.000 1.192 219 T HN 0.590 nan 8.240 nan 0.000 0.491 220 K N 0.194 120.611 120.400 0.028 0.000 2.106 220 K HA 0.761 5.081 4.320 0.000 0.000 0.246 220 K C 0.207 176.756 176.600 -0.085 0.000 0.987 220 K CA -0.918 55.371 56.287 0.002 0.000 0.904 220 K CB 1.646 34.125 32.500 -0.035 0.000 1.071 220 K HN 0.901 nan 8.250 nan 0.000 0.453 221 G N 0.464 109.078 108.800 -0.310 0.000 2.733 221 G HA2 0.453 4.413 3.960 0.000 0.000 0.288 221 G HA3 0.453 4.413 3.960 0.000 0.000 0.288 221 G C -1.595 172.708 174.900 -0.995 0.000 1.373 221 G CA -0.471 44.317 45.100 -0.521 0.000 0.895 221 G HN 0.415 nan 8.290 nan 0.000 0.479 222 Q N -0.525 118.876 119.800 -0.666 0.000 2.375 222 Q HA 0.641 4.982 4.340 0.000 0.000 0.271 222 Q C -0.278 175.575 176.000 -0.246 0.000 1.074 222 Q CA -0.525 54.987 55.803 -0.485 0.000 0.808 222 Q CB 3.093 31.705 28.738 -0.209 0.000 1.327 222 Q HN 0.587 nan 8.270 nan 0.000 0.441 223 I N 0.057 120.569 120.570 -0.097 0.000 4.030 223 I HA 0.711 4.881 4.170 0.000 0.000 0.248 223 I C -1.193 174.965 176.117 0.069 0.000 1.284 223 I CA -0.917 60.456 61.300 0.121 0.000 1.223 223 I CB 1.729 39.861 38.000 0.219 0.000 1.446 223 I HN 0.790 nan 8.210 nan 0.000 0.519 224 S N 2.164 117.914 115.700 0.084 0.000 2.523 224 S HA 0.328 4.799 4.470 0.000 0.000 0.335 224 S C -1.376 173.260 174.600 0.061 0.000 0.817 224 S CA -0.815 57.426 58.200 0.068 0.000 0.800 224 S CB -0.198 63.038 63.200 0.059 0.000 1.106 224 S HN 0.392 nan 8.310 nan 0.000 0.490 225 L N 2.771 124.016 121.223 0.036 0.000 2.309 225 L HA 0.725 5.065 4.340 0.000 0.000 0.282 225 L C 0.098 177.010 176.870 0.071 0.000 1.036 225 L CA -0.251 54.561 54.840 -0.047 0.000 0.806 225 L CB 1.499 43.365 42.059 -0.322 0.000 1.220 225 L HN 0.847 nan 8.230 nan 0.000 0.429 226 N N 1.257 120.027 118.700 0.116 0.000 2.399 226 N HA 0.582 5.322 4.740 0.000 0.000 0.284 226 N C -1.029 174.646 175.510 0.275 0.000 1.025 226 N CA -0.507 52.628 53.050 0.142 0.000 0.885 226 N CB 1.511 40.059 38.487 0.101 0.000 1.339 226 N HN 0.253 nan 8.380 nan 0.000 0.487 227 V N 1.693 121.764 119.914 0.261 0.000 3.083 227 V HA 0.716 4.836 4.120 0.000 0.000 0.306 227 V C 0.864 177.061 176.094 0.172 0.000 1.077 227 V CA -0.016 62.463 62.300 0.298 0.000 1.073 227 V CB 1.360 33.341 31.823 0.263 0.000 1.081 227 V HN 0.917 nan 8.190 nan 0.000 0.474 228 A N 2.331 125.229 122.820 0.130 0.000 2.556 228 A HA 0.516 4.836 4.320 0.000 0.000 0.208 228 A C -0.175 177.434 177.584 0.041 0.000 1.156 228 A CA -0.244 51.839 52.037 0.075 0.000 1.290 228 A CB 0.065 19.107 19.000 0.071 0.000 1.169 228 A HN 0.696 nan 8.150 nan 0.000 0.468 229 K N -0.662 119.763 120.400 0.041 0.000 2.806 229 K HA 0.440 4.760 4.320 0.000 0.000 0.293 229 K C -1.913 174.702 176.600 0.024 0.000 1.135 229 K CA -0.350 55.946 56.287 0.016 0.000 0.960 229 K CB 1.947 34.435 32.500 -0.019 0.000 1.374 229 K HN 0.302 nan 8.250 nan 0.000 0.400 230 V N 1.228 121.160 119.914 0.031 0.000 3.023 230 V HA 0.243 4.363 4.120 0.000 0.000 0.294 230 V C -1.597 174.524 176.094 0.045 0.000 1.324 230 V CA -0.828 61.501 62.300 0.048 0.000 0.979 230 V CB 2.150 34.028 31.823 0.091 0.000 1.093 230 V HN 0.776 nan 8.190 nan 0.000 0.434 231 D N 2.250 122.673 120.400 0.039 0.000 2.493 231 D HA 0.400 5.041 4.640 0.000 0.000 0.235 231 D C 1.392 177.742 176.300 0.083 0.000 1.117 231 D CA 0.444 54.469 54.000 0.042 0.000 0.930 231 D CB 1.357 42.167 40.800 0.016 0.000 1.010 231 D HN 0.730 nan 8.370 nan 0.000 0.514 232 G N 3.016 111.891 108.800 0.125 0.000 2.657 232 G HA2 -0.338 3.622 3.960 0.000 0.000 0.224 232 G HA3 -0.338 3.622 3.960 0.000 0.000 0.224 232 G C 1.530 176.591 174.900 0.268 0.000 1.086 232 G CA 0.649 45.881 45.100 0.220 0.000 0.730 232 G HN 0.443 nan 8.290 nan 0.000 0.602 233 R N -0.871 119.721 120.500 0.153 0.000 2.080 233 R HA 0.031 4.371 4.340 0.000 0.000 0.222 233 R C 2.602 178.966 176.300 0.107 0.000 1.107 233 R CA 1.537 57.718 56.100 0.135 0.000 0.980 233 R CB -0.055 30.292 30.300 0.079 0.000 0.879 233 R HN 0.381 nan 8.270 nan 0.000 0.439 234 T N -1.799 112.779 114.554 0.039 0.000 2.837 234 T HA 0.174 4.524 4.350 0.000 0.000 0.242 234 T C 1.138 175.734 174.700 -0.173 0.000 1.044 234 T CA 1.061 63.145 62.100 -0.026 0.000 1.202 234 T CB 0.054 68.914 68.868 -0.014 0.000 0.905 234 T HN 0.476 nan 8.240 nan 0.000 0.413 235 G N 0.951 109.637 108.800 -0.190 0.000 2.507 235 G HA2 -0.095 3.865 3.960 0.000 0.000 0.205 235 G HA3 -0.095 3.865 3.960 0.000 0.000 0.205 235 G C -0.336 174.490 174.900 -0.123 0.000 0.996 235 G CA -0.604 44.266 45.100 -0.383 0.000 0.776 235 G HN 0.457 nan 8.290 nan 0.000 0.532 236 E N 1.381 121.578 120.200 -0.005 0.000 2.161 236 E HA 0.308 4.659 4.350 0.000 0.000 0.263 236 E C 0.673 177.331 176.600 0.096 0.000 1.185 236 E CA 0.119 56.603 56.400 0.140 0.000 0.938 236 E CB 0.288 30.034 29.700 0.077 0.000 1.023 236 E HN 0.678 nan 8.360 nan 0.000 0.433 237 I N -0.014 120.628 120.570 0.121 0.000 2.347 237 I HA 0.584 4.754 4.170 0.000 0.000 0.283 237 I C -0.078 175.970 176.117 -0.114 0.000 1.058 237 I CA -0.763 60.575 61.300 0.063 0.000 1.202 237 I CB 1.034 39.117 38.000 0.138 0.000 1.386 237 I HN 0.222 nan 8.210 nan 0.000 0.475 238 A N 4.697 127.391 122.820 -0.210 0.000 2.242 238 A HA 1.030 5.350 4.320 0.000 0.000 0.304 238 A C 0.430 177.733 177.584 -0.469 0.000 1.100 238 A CA 0.137 51.867 52.037 -0.511 0.000 0.860 238 A CB 0.895 19.721 19.000 -0.289 0.000 1.168 238 A HN 1.156 nan 8.150 nan 0.000 0.503 239 G N -1.555 106.991 108.800 -0.424 0.000 2.336 239 G HA2 0.550 4.510 3.960 0.000 0.000 0.286 239 G HA3 0.550 4.510 3.960 0.000 0.000 0.286 239 G C -0.466 174.682 174.900 0.414 0.000 1.269 239 G CA 0.260 45.464 45.100 0.173 0.000 0.873 239 G HN 1.586 nan 8.290 nan 0.000 0.494 240 T N -1.698 113.120 114.554 0.441 0.000 2.949 240 T HA 0.890 5.241 4.350 0.000 0.000 0.287 240 T C -0.456 174.471 174.700 0.378 0.000 1.034 240 T CA -0.125 62.162 62.100 0.311 0.000 1.018 240 T CB 2.022 70.956 68.868 0.110 0.000 1.135 240 T HN 1.914 nan 8.240 nan 0.000 0.532 241 F N -1.816 118.218 119.950 0.139 0.000 2.789 241 F HA 0.908 5.435 4.527 0.000 0.000 0.319 241 F C -1.234 174.596 175.800 0.049 0.000 1.168 241 F CA -1.153 56.880 58.000 0.055 0.000 0.934 241 F CB 1.214 40.219 39.000 0.008 0.000 1.375 241 F HN 0.748 nan 8.300 nan 0.000 0.480 242 E N -0.071 120.333 120.200 0.340 0.000 2.454 242 E HA 0.690 5.040 4.350 0.000 0.000 0.279 242 E C -1.904 174.908 176.600 0.353 0.000 1.029 242 E CA -1.175 55.338 56.400 0.189 0.000 0.831 242 E CB 2.546 32.285 29.700 0.065 0.000 1.405 242 E HN 0.874 nan 8.360 nan 0.000 0.463 243 S N 0.109 115.953 115.700 0.240 0.000 2.579 243 S HA 0.321 4.792 4.470 0.000 0.000 0.290 243 S C -1.309 173.398 174.600 0.179 0.000 1.123 243 S CA -0.959 57.400 58.200 0.264 0.000 0.894 243 S CB 1.303 64.735 63.200 0.387 0.000 1.095 243 S HN 0.465 nan 8.310 nan 0.000 0.450 244 E N 2.156 122.441 120.200 0.142 0.000 2.795 244 E HA 0.241 4.591 4.350 0.000 0.000 0.226 244 E C -0.238 176.436 176.600 0.124 0.000 1.088 244 E CA -0.394 56.079 56.400 0.121 0.000 0.812 244 E CB 1.122 30.889 29.700 0.113 0.000 1.328 244 E HN 0.719 nan 8.360 nan 0.000 0.410 245 Q N 2.479 122.395 119.800 0.194 0.000 2.252 245 Q HA 0.581 4.922 4.340 0.000 0.000 0.256 245 Q C -0.535 175.552 176.000 0.146 0.000 1.020 245 Q CA -0.919 55.007 55.803 0.206 0.000 0.913 245 Q CB 1.454 30.395 28.738 0.338 0.000 1.286 245 Q HN 0.252 nan 8.270 nan 0.000 0.480 246 L N 1.578 122.871 121.223 0.117 0.000 2.334 246 L HA 0.351 4.691 4.340 0.000 0.000 0.275 246 L C 0.826 177.731 176.870 0.058 0.000 1.036 246 L CA -0.911 53.979 54.840 0.083 0.000 0.807 246 L CB 1.640 43.731 42.059 0.054 0.000 1.231 246 L HN 0.988 nan 8.230 nan 0.000 0.438 247 S N 0.631 116.356 115.700 0.041 0.000 2.612 247 S HA -0.067 4.404 4.470 0.000 0.000 0.236 247 S C 0.005 174.551 174.600 -0.089 0.000 1.395 247 S CA -0.112 58.070 58.200 -0.029 0.000 1.010 247 S CB 0.126 63.297 63.200 -0.049 0.000 0.829 247 S HN 0.691 nan 8.310 nan 0.000 0.491 248 D N -0.059 120.238 120.400 -0.172 0.000 2.225 248 D HA 0.282 4.922 4.640 0.000 0.000 0.248 248 D C 0.313 176.561 176.300 -0.086 0.000 1.096 248 D CA -0.400 53.514 54.000 -0.144 0.000 0.863 248 D CB 1.166 41.837 40.800 -0.214 0.000 1.156 248 D HN 0.492 nan 8.370 nan 0.000 0.450 249 D N 2.382 122.762 120.400 -0.034 0.000 2.249 249 D HA -0.136 4.504 4.640 0.000 0.000 0.205 249 D C -0.064 176.290 176.300 0.090 0.000 0.962 249 D CA 0.425 54.422 54.000 -0.005 0.000 0.860 249 D CB 0.165 40.938 40.800 -0.046 0.000 0.955 249 D HN 0.693 nan 8.370 nan 0.000 0.505 250 D N 0.932 121.392 120.400 0.099 0.000 2.697 250 D HA -0.218 4.422 4.640 0.000 0.000 0.238 250 D C 0.559 176.931 176.300 0.120 0.000 1.152 250 D CA 0.257 54.343 54.000 0.144 0.000 0.666 250 D CB -0.826 40.102 40.800 0.213 0.000 1.037 250 D HN 0.252 nan 8.370 nan 0.000 0.423 251 M N -2.656 116.991 119.600 0.079 0.000 7.319 251 M HA -0.232 4.248 4.480 0.000 0.000 0.151 251 M C 1.193 177.546 176.300 0.088 0.000 0.480 251 M CA 1.679 57.032 55.300 0.088 0.000 1.311 251 M CB -2.026 30.652 32.600 0.130 0.000 0.421 251 M HN 0.417 nan 8.290 nan 0.000 0.175 252 G N 0.992 109.845 108.800 0.089 0.000 2.526 252 G HA2 0.448 4.408 3.960 0.000 0.000 0.293 252 G HA3 0.448 4.408 3.960 0.000 0.000 0.293 252 G C 0.347 175.299 174.900 0.086 0.000 0.882 252 G CA 0.711 45.859 45.100 0.080 0.000 1.656 252 G HN 1.027 nan 8.290 nan 0.000 0.474 253 A N 2.843 125.729 122.820 0.111 0.000 2.043 253 A HA 0.626 4.946 4.320 0.000 0.000 0.183 253 A C 0.038 177.734 177.584 0.186 0.000 1.568 253 A CA -0.162 51.950 52.037 0.126 0.000 1.796 253 A CB 0.440 19.520 19.000 0.132 0.000 1.908 253 A HN 0.829 nan 8.150 nan 0.000 0.851 254 H N 1.783 120.871 119.070 0.030 0.000 2.708 254 H HA 0.529 5.085 4.556 0.000 0.000 0.320 254 H C -1.105 174.251 175.328 0.047 0.000 0.991 254 H CA -1.019 55.050 56.048 0.036 0.000 1.243 254 H CB -0.457 29.322 29.762 0.028 0.000 1.446 254 H HN 0.553 nan 8.280 nan 0.000 0.502 255 E N 4.909 125.146 120.200 0.061 0.000 2.975 255 E HA -0.085 4.266 4.350 0.000 0.000 0.269 255 E C -1.783 174.775 176.600 -0.070 0.000 0.905 255 E CA -0.366 56.035 56.400 0.002 0.000 0.967 255 E CB 0.366 30.081 29.700 0.025 0.000 0.925 255 E HN 0.569 nan 8.360 nan 0.000 0.507 256 P HA -0.086 nan 4.420 nan 0.000 0.275 256 P C -0.414 176.962 177.300 0.127 0.000 1.262 256 P CA 0.624 63.692 63.100 -0.053 0.000 0.834 256 P CB 0.615 32.301 31.700 -0.023 0.000 1.098 257 H N -1.560 117.450 119.070 -0.101 0.000 2.747 257 H HA 0.256 4.812 4.556 0.000 0.000 0.371 257 H C -0.113 175.225 175.328 0.016 0.000 1.161 257 H CA -0.792 55.231 56.048 -0.041 0.000 1.167 257 H CB 1.836 31.574 29.762 -0.040 0.000 1.732 257 H HN 0.429 nan 8.280 nan 0.000 0.544 258 E N 1.957 122.236 120.200 0.132 0.000 2.227 258 E HA 0.315 4.665 4.350 0.000 0.000 0.282 258 E C -0.819 175.926 176.600 0.240 0.000 1.015 258 E CA -0.622 55.881 56.400 0.172 0.000 0.823 258 E CB 2.347 32.147 29.700 0.167 0.000 1.081 258 E HN 0.101 nan 8.360 nan 0.000 0.396 259 V N 3.222 123.245 119.914 0.182 0.000 2.525 259 V HA 0.243 4.363 4.120 0.000 0.000 0.299 259 V C -0.115 175.968 176.094 -0.019 0.000 1.034 259 V CA -0.891 61.465 62.300 0.092 0.000 0.863 259 V CB 1.783 33.662 31.823 0.093 0.000 0.999 259 V HN 0.567 nan 8.190 nan 0.000 0.423 260 K N 5.139 125.361 120.400 -0.297 0.000 2.138 260 K HA 0.801 5.121 4.320 0.000 0.000 0.263 260 K C -1.339 175.088 176.600 -0.289 0.000 0.965 260 K CA -0.515 55.558 56.287 -0.358 0.000 0.868 260 K CB 1.278 33.285 32.500 -0.821 0.000 1.083 260 K HN 0.677 nan 8.250 nan 0.000 0.443 261 I N 4.014 124.475 120.570 -0.181 0.000 2.607 261 I HA 0.203 4.373 4.170 0.000 0.000 0.290 261 I C -0.989 175.010 176.117 -0.197 0.000 1.129 261 I CA -0.835 60.296 61.300 -0.282 0.000 1.042 261 I CB 2.232 39.985 38.000 -0.412 0.000 1.242 261 I HN 0.720 nan 8.210 nan 0.000 0.421 262 Q N 4.657 124.232 119.800 -0.376 0.000 2.421 262 Q HA 0.930 5.270 4.340 0.000 0.000 0.280 262 Q C -0.958 174.582 176.000 -0.767 0.000 1.085 262 Q CA -0.922 54.503 55.803 -0.631 0.000 0.807 262 Q CB 3.570 32.094 28.738 -0.357 0.000 1.405 262 Q HN 0.801 nan 8.270 nan 0.000 0.419 263 G N 0.156 108.228 108.800 -1.213 0.000 2.427 263 G HA2 0.437 4.397 3.960 0.000 0.000 0.306 263 G HA3 0.437 4.397 3.960 0.000 0.000 0.306 263 G C -1.345 173.391 174.900 -0.272 0.000 1.280 263 G CA -0.356 44.402 45.100 -0.569 0.000 0.837 263 G HN 0.518 nan 8.290 nan 0.000 0.482 264 V N 0.147 120.147 119.914 0.144 0.000 3.134 264 V HA 0.827 4.947 4.120 0.000 0.000 0.313 264 V C 0.229 176.683 176.094 0.599 0.000 1.069 264 V CA -0.095 62.384 62.300 0.297 0.000 1.048 264 V CB 1.060 32.965 31.823 0.137 0.000 1.119 264 V HN 1.039 nan 8.190 nan 0.000 0.461 265 F N 0.176 120.318 119.950 0.320 0.000 3.084 265 F HA 0.907 5.434 4.527 0.000 0.000 0.336 265 F C -1.266 174.672 175.800 0.230 0.000 1.230 265 F CA -1.203 56.940 58.000 0.238 0.000 0.993 265 F CB 1.676 40.762 39.000 0.144 0.000 1.496 265 F HN 0.522 nan 8.300 nan 0.000 0.522 266 Y N 0.704 120.810 120.300 -0.323 0.000 2.554 266 Y HA 0.591 5.141 4.550 0.000 0.000 0.338 266 Y C -2.078 173.768 175.900 -0.090 0.000 1.247 266 Y CA -0.938 56.894 58.100 -0.447 0.000 1.255 266 Y CB 0.788 39.099 38.460 -0.247 0.000 1.346 266 Y HN 1.476 nan 8.280 nan 0.000 0.481 267 A N 2.926 125.333 122.820 -0.690 0.000 2.594 267 A HA 0.761 5.081 4.320 0.000 0.000 0.296 267 A C -1.468 175.814 177.584 -0.504 0.000 1.061 267 A CA -0.205 51.413 52.037 -0.699 0.000 0.689 267 A CB 1.135 19.942 19.000 -0.323 0.000 1.280 267 A HN 1.766 nan 8.150 nan 0.000 0.406 268 S N 2.461 117.920 115.700 -0.402 0.000 2.707 268 S HA 0.630 5.101 4.470 0.000 0.000 0.312 268 S C 0.156 174.675 174.600 -0.135 0.000 1.116 268 S CA -0.751 57.358 58.200 -0.151 0.000 1.078 268 S CB 0.236 63.419 63.200 -0.028 0.000 0.997 268 S HN 0.783 nan 8.310 nan 0.000 0.477 269 I N 1.849 122.328 120.570 -0.151 0.000 3.466 269 I HA 0.331 4.501 4.170 0.000 0.000 0.272 269 I C 0.846 176.924 176.117 -0.065 0.000 1.305 269 I CA 0.505 61.747 61.300 -0.097 0.000 1.307 269 I CB -0.403 37.488 38.000 -0.182 0.000 1.365 269 I HN 1.005 nan 8.210 nan 0.000 0.629 270 E N 1.257 121.504 120.200 0.078 0.000 2.745 270 E HA 0.335 4.685 4.350 0.000 0.000 0.306 270 E C -2.851 173.763 176.600 0.024 0.000 1.090 270 E CA -1.041 55.386 56.400 0.044 0.000 0.893 270 E CB 2.156 31.860 29.700 0.005 0.000 1.205 270 E HN 0.233 nan 8.360 nan 0.000 0.438 271 P HA 0.000 nan 4.420 nan 0.000 0.216 271 P CA 0.000 62.910 63.100 -0.317 0.000 0.800 271 P CB 0.000 31.535 31.700 -0.276 0.000 0.726