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 3bua_1_C DATA FIRST_RESID 44 DATA SEQUENCE GEARLEEAVN RWVLKFYFHE ALRAFRGSRY GDFRQIRDIM QALLVRPLGK DATA SEQUENCE EHTVSRLLRV MQCLSRIEEG ENLDCSFDME AELTPLESAI NVLEMIKTEF DATA SEQUENCE TLTEAVVESS RKLVKEAAVI ICIKNKEFEK ASKILKKHMS KDPTTQKLRN DATA SEQUENCE DLLNIIREKN LAHPVIQNFS YETFQQKMLR FLESHLDDAE PYLLTMAKKA DATA SEQUENCE LK 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 44 G HA2 0.000 nan 3.960 nan 0.000 0.244 44 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 44 G C 0.000 174.885 174.900 -0.024 0.000 0.946 44 G CA 0.000 45.090 45.100 -0.018 0.000 0.502 45 E N 1.294 121.479 120.200 -0.024 0.000 2.448 45 E HA 0.087 4.439 4.350 0.004 0.000 0.203 45 E C 2.318 178.894 176.600 -0.041 0.000 1.046 45 E CA 1.126 57.508 56.400 -0.030 0.000 0.871 45 E CB -0.033 29.652 29.700 -0.025 0.000 0.790 45 E HN 0.483 nan 8.360 nan 0.000 0.545 46 A N 0.958 123.756 122.820 -0.037 0.000 1.821 46 A HA -0.154 4.168 4.320 0.004 0.000 0.215 46 A C 1.948 179.497 177.584 -0.058 0.000 1.214 46 A CA 1.012 53.024 52.037 -0.042 0.000 0.608 46 A CB -0.300 18.681 19.000 -0.032 0.000 0.862 46 A HN 0.060 nan 8.150 nan 0.000 0.448 47 R N -0.414 120.055 120.500 -0.052 0.000 2.244 47 R HA -0.167 4.175 4.340 0.004 0.000 0.252 47 R C 1.832 178.072 176.300 -0.099 0.000 1.177 47 R CA 1.286 57.349 56.100 -0.062 0.000 1.004 47 R CB -0.805 29.470 30.300 -0.041 0.000 0.873 47 R HN 0.635 nan 8.270 nan 0.000 0.469 48 L N -0.708 120.454 121.223 -0.102 0.000 2.209 48 L HA -0.044 4.298 4.340 0.004 0.000 0.207 48 L C 2.450 179.205 176.870 -0.191 0.000 1.094 48 L CA 0.727 55.480 54.840 -0.145 0.000 0.790 48 L CB -0.292 41.707 42.059 -0.099 0.000 0.932 48 L HN 0.185 nan 8.230 nan 0.000 0.447 49 E N 0.670 120.788 120.200 -0.136 0.000 2.046 49 E HA -0.221 4.131 4.350 0.004 0.000 0.190 49 E C 1.900 178.401 176.600 -0.164 0.000 0.982 49 E CA 0.949 57.271 56.400 -0.131 0.000 0.800 49 E CB 0.126 29.779 29.700 -0.078 0.000 0.756 49 E HN 0.405 nan 8.360 nan 0.000 0.449 50 E N -0.151 119.966 120.200 -0.139 0.000 2.187 50 E HA -0.249 4.103 4.350 0.004 0.000 0.199 50 E C 1.813 178.288 176.600 -0.208 0.000 1.004 50 E CA 1.087 57.407 56.400 -0.134 0.000 0.813 50 E CB -0.093 29.549 29.700 -0.096 0.000 0.736 50 E HN 0.325 nan 8.360 nan 0.000 0.468 51 A N 0.252 122.874 122.820 -0.329 0.000 2.021 51 A HA -0.010 4.312 4.320 0.004 0.000 0.216 51 A C 2.317 179.267 177.584 -1.057 0.000 1.163 51 A CA 0.379 52.070 52.037 -0.576 0.000 0.676 51 A CB 0.094 18.756 19.000 -0.563 0.000 0.818 51 A HN 0.089 nan 8.150 nan 0.000 0.453 52 V N 0.926 120.394 119.914 -0.744 0.000 2.488 52 V HA -0.180 3.942 4.120 0.004 0.000 0.246 52 V C 2.186 178.169 176.094 -0.184 0.000 1.046 52 V CA 1.796 63.774 62.300 -0.536 0.000 1.053 52 V CB -0.883 30.775 31.823 -0.275 0.000 0.679 52 V HN 0.501 nan 8.190 nan 0.000 0.458 53 N N 0.562 119.173 118.700 -0.148 0.000 2.043 53 N HA -0.182 4.560 4.740 0.004 0.000 0.193 53 N C 1.960 177.483 175.510 0.022 0.000 1.037 53 N CA 1.563 54.596 53.050 -0.029 0.000 0.851 53 N CB -0.435 38.027 38.487 -0.042 0.000 1.027 53 N HN 0.390 nan 8.380 nan 0.000 0.422 54 R N -0.178 120.300 120.500 -0.037 0.000 2.094 54 R HA -0.160 4.182 4.340 0.004 0.000 0.239 54 R C 1.989 178.413 176.300 0.206 0.000 1.137 54 R CA 1.675 57.801 56.100 0.045 0.000 0.943 54 R CB -0.233 30.075 30.300 0.014 0.000 0.850 54 R HN 0.297 nan 8.270 nan 0.000 0.433 55 W N -0.214 121.091 121.300 0.009 0.000 2.338 55 W HA -0.136 4.527 4.660 0.003 0.000 0.304 55 W C 2.116 178.678 176.519 0.071 0.000 1.212 55 W CA 0.413 57.763 57.345 0.009 0.000 1.264 55 W CB -1.178 28.318 29.460 0.060 0.000 1.142 55 W HN -0.017 nan 8.180 nan 0.000 0.512 56 V N 0.286 120.397 119.914 0.329 0.000 2.358 56 V HA -0.260 3.862 4.120 0.004 0.000 0.246 56 V C 2.252 178.587 176.094 0.402 0.000 1.047 56 V CA 1.629 64.126 62.300 0.329 0.000 1.035 56 V CB -1.199 30.804 31.823 0.301 0.000 0.658 56 V HN 0.060 nan 8.190 nan 0.000 0.452 57 L N 0.263 121.660 121.223 0.290 0.000 2.017 57 L HA -0.180 4.162 4.340 0.004 0.000 0.208 57 L C 2.376 179.406 176.870 0.266 0.000 1.073 57 L CA 2.034 57.028 54.840 0.255 0.000 0.745 57 L CB -0.634 41.503 42.059 0.131 0.000 0.894 57 L HN 0.209 nan 8.230 nan 0.000 0.432 58 K N -1.543 118.985 120.400 0.213 0.000 2.148 58 K HA -0.173 4.149 4.320 0.004 0.000 0.204 58 K C 2.018 178.757 176.600 0.232 0.000 1.050 58 K CA 1.530 57.934 56.287 0.194 0.000 0.942 58 K CB -0.393 32.152 32.500 0.074 0.000 0.724 58 K HN 0.302 nan 8.250 nan 0.000 0.446 59 F N 0.709 120.692 119.950 0.055 0.000 2.075 59 F HA -0.231 4.298 4.527 0.004 0.000 0.297 59 F C 1.726 177.501 175.800 -0.042 0.000 1.113 59 F CA 1.482 59.441 58.000 -0.069 0.000 1.218 59 F CB -0.494 38.356 39.000 -0.250 0.000 0.984 59 F HN -0.020 nan 8.300 nan 0.000 0.472 60 Y N -1.345 118.955 120.300 -0.000 0.000 2.293 60 Y HA -0.201 4.351 4.550 0.004 0.000 0.291 60 Y C 2.303 178.173 175.900 -0.050 0.000 1.137 60 Y CA 1.311 59.340 58.100 -0.118 0.000 1.202 60 Y CB -0.711 37.791 38.460 0.070 0.000 0.990 60 Y HN 0.227 nan 8.280 nan 0.000 0.537 61 F N 0.362 120.360 119.950 0.080 0.000 2.134 61 F HA -0.252 4.277 4.527 0.004 0.000 0.299 61 F C 2.548 178.364 175.800 0.026 0.000 1.097 61 F CA 2.035 60.070 58.000 0.058 0.000 1.264 61 F CB -0.785 38.255 39.000 0.066 0.000 1.001 61 F HN 0.132 nan 8.300 nan 0.000 0.479 62 H N 0.115 119.072 119.070 -0.188 0.000 2.352 62 H HA -0.118 4.440 4.556 0.004 0.000 0.299 62 H C 2.059 177.204 175.328 -0.304 0.000 1.097 62 H CA 2.282 58.162 56.048 -0.280 0.000 1.311 62 H CB -0.137 29.508 29.762 -0.195 0.000 1.377 62 H HN 0.222 nan 8.280 nan 0.000 0.504 63 E N 0.250 120.236 120.200 -0.357 0.000 2.107 63 E HA -0.066 4.286 4.350 0.004 0.000 0.191 63 E C 2.445 178.946 176.600 -0.165 0.000 0.982 63 E CA 0.824 57.042 56.400 -0.303 0.000 0.809 63 E CB -0.607 28.922 29.700 -0.284 0.000 0.756 63 E HN 0.607 nan 8.360 nan 0.000 0.459 64 A N 1.671 124.416 122.820 -0.124 0.000 1.865 64 A HA -0.174 4.148 4.320 0.004 0.000 0.217 64 A C 2.401 180.071 177.584 0.143 0.000 1.191 64 A CA 1.349 53.410 52.037 0.040 0.000 0.623 64 A CB -0.868 18.104 19.000 -0.048 0.000 0.826 64 A HN 0.198 nan 8.150 nan 0.000 0.444 65 L N -1.496 119.614 121.223 -0.190 0.000 2.083 65 L HA -0.180 4.162 4.340 0.004 0.000 0.209 65 L C 2.823 179.626 176.870 -0.112 0.000 1.083 65 L CA 1.743 56.463 54.840 -0.200 0.000 0.752 65 L CB -0.458 41.339 42.059 -0.438 0.000 0.899 65 L HN 0.422 nan 8.230 nan 0.000 0.433 66 R N -0.039 120.333 120.500 -0.214 0.000 2.092 66 R HA -0.130 4.212 4.340 0.004 0.000 0.231 66 R C 2.341 178.601 176.300 -0.067 0.000 1.119 66 R CA 1.270 57.263 56.100 -0.179 0.000 0.970 66 R CB -0.147 29.996 30.300 -0.262 0.000 0.864 66 R HN 0.356 nan 8.270 nan 0.000 0.440 67 A N -0.157 122.667 122.820 0.007 0.000 1.897 67 A HA -0.137 4.185 4.320 0.004 0.000 0.215 67 A C 1.945 179.526 177.584 -0.005 0.000 1.181 67 A CA 0.892 52.947 52.037 0.030 0.000 0.620 67 A CB -0.670 18.415 19.000 0.141 0.000 0.821 67 A HN 0.427 nan 8.150 nan 0.000 0.443 68 F N 0.227 120.163 119.950 -0.024 0.000 2.095 68 F HA -0.168 4.361 4.527 0.004 0.000 0.298 68 F C 2.495 178.221 175.800 -0.124 0.000 1.104 68 F CA 2.048 59.994 58.000 -0.091 0.000 1.232 68 F CB -0.100 38.812 39.000 -0.147 0.000 0.987 68 F HN 0.126 nan 8.300 nan 0.000 0.475 69 R N -0.250 120.336 120.500 0.145 0.000 2.127 69 R HA -0.118 4.224 4.340 0.004 0.000 0.238 69 R C 1.973 178.237 176.300 -0.061 0.000 1.134 69 R CA 1.265 57.392 56.100 0.045 0.000 0.975 69 R CB -0.774 29.520 30.300 -0.010 0.000 0.865 69 R HN 0.406 nan 8.270 nan 0.000 0.447 70 G N -1.662 107.066 108.800 -0.119 0.000 3.141 70 G HA2 0.006 3.968 3.960 0.004 0.000 0.218 70 G HA3 0.006 3.968 3.960 0.004 0.000 0.218 70 G C 0.093 174.822 174.900 -0.285 0.000 1.170 70 G CA 0.275 45.280 45.100 -0.158 0.000 0.769 70 G HN 0.218 nan 8.290 nan 0.000 0.546 71 S N -1.020 114.389 115.700 -0.485 0.000 3.635 71 S HA -0.167 4.305 4.470 0.004 0.000 0.328 71 S C 0.921 174.895 174.600 -1.043 0.000 1.135 71 S CA 0.504 58.106 58.200 -0.997 0.000 0.942 71 S CB -0.996 61.886 63.200 -0.529 0.000 0.930 71 S HN 0.671 nan 8.310 nan 0.000 0.512 72 R N 0.343 120.434 120.500 -0.683 0.000 4.017 72 R HA 0.248 4.591 4.340 0.004 0.000 0.272 72 R C 0.625 176.786 176.300 -0.232 0.000 1.516 72 R CA -0.245 55.639 56.100 -0.360 0.000 1.519 72 R CB -0.184 30.020 30.300 -0.159 0.000 1.422 72 R HN 0.561 nan 8.270 nan 0.000 0.719 73 Y N -0.612 119.648 120.300 -0.067 0.000 2.384 73 Y HA -0.182 4.369 4.550 0.003 0.000 0.289 73 Y C 2.365 178.343 175.900 0.130 0.000 1.152 73 Y CA 0.641 58.732 58.100 -0.015 0.000 1.258 73 Y CB 0.111 38.496 38.460 -0.124 0.000 0.979 73 Y HN 0.483 nan 8.280 nan 0.000 0.549 74 G N -0.080 108.829 108.800 0.182 0.000 2.394 74 G HA2 -0.197 3.765 3.960 0.004 0.000 0.214 74 G HA3 -0.197 3.765 3.960 0.004 0.000 0.214 74 G C 1.236 176.217 174.900 0.135 0.000 1.176 74 G CA 0.986 46.173 45.100 0.144 0.000 0.786 74 G HN 0.248 nan 8.290 nan 0.000 0.533 75 D N 0.151 120.616 120.400 0.109 0.000 2.144 75 D HA -0.112 4.530 4.640 0.004 0.000 0.199 75 D C 1.969 178.349 176.300 0.134 0.000 0.984 75 D CA 0.557 54.613 54.000 0.093 0.000 0.834 75 D CB -0.298 40.539 40.800 0.061 0.000 0.955 75 D HN 0.301 nan 8.370 nan 0.000 0.465 76 F N 1.984 121.976 119.950 0.070 0.000 2.095 76 F HA -0.157 4.373 4.527 0.004 0.000 0.298 76 F C 2.322 178.200 175.800 0.130 0.000 1.104 76 F CA 1.462 59.537 58.000 0.124 0.000 1.232 76 F CB 0.026 39.158 39.000 0.221 0.000 0.987 76 F HN -0.214 nan 8.300 nan 0.000 0.475 77 R N -0.128 120.476 120.500 0.173 0.000 2.115 77 R HA -0.124 4.218 4.340 0.004 0.000 0.230 77 R C 2.237 178.510 176.300 -0.044 0.000 1.111 77 R CA 1.537 57.665 56.100 0.047 0.000 0.976 77 R CB -0.391 30.018 30.300 0.182 0.000 0.870 77 R HN 0.490 nan 8.270 nan 0.000 0.445 78 Q N 0.310 120.100 119.800 -0.015 0.000 2.079 78 Q HA -0.093 4.249 4.340 0.004 0.000 0.200 78 Q C 2.138 178.081 176.000 -0.096 0.000 0.974 78 Q CA 1.172 56.954 55.803 -0.035 0.000 0.840 78 Q CB -0.017 28.720 28.738 -0.002 0.000 0.898 78 Q HN 0.363 nan 8.270 nan 0.000 0.430 79 I N 0.544 121.047 120.570 -0.113 0.000 2.252 79 I HA -0.278 3.894 4.170 0.004 0.000 0.245 79 I C 2.687 178.682 176.117 -0.203 0.000 1.102 79 I CA 0.972 62.185 61.300 -0.145 0.000 1.385 79 I CB -0.318 37.641 38.000 -0.069 0.000 1.064 79 I HN 0.184 nan 8.210 nan 0.000 0.414 80 R N 1.194 121.515 120.500 -0.298 0.000 2.083 80 R HA -0.230 4.112 4.340 0.004 0.000 0.237 80 R C 1.727 177.952 176.300 -0.125 0.000 1.137 80 R CA 2.302 58.238 56.100 -0.274 0.000 0.951 80 R CB -0.283 29.787 30.300 -0.383 0.000 0.851 80 R HN 0.286 nan 8.270 nan 0.000 0.434 81 D N 0.384 120.720 120.400 -0.106 0.000 2.178 81 D HA -0.126 4.517 4.640 0.004 0.000 0.201 81 D C 1.898 178.145 176.300 -0.087 0.000 0.980 81 D CA 1.144 55.103 54.000 -0.068 0.000 0.842 81 D CB -0.099 40.669 40.800 -0.053 0.000 0.948 81 D HN 0.381 nan 8.370 nan 0.000 0.472 82 I N 0.049 120.529 120.570 -0.149 0.000 2.286 82 I HA -0.204 3.968 4.170 0.004 0.000 0.245 82 I C 2.337 178.373 176.117 -0.136 0.000 1.104 82 I CA 0.734 61.912 61.300 -0.204 0.000 1.397 82 I CB -0.165 37.563 38.000 -0.453 0.000 1.072 82 I HN -0.037 nan 8.210 nan 0.000 0.417 83 M N -0.126 119.416 119.600 -0.097 0.000 2.132 83 M HA -0.234 4.248 4.480 0.004 0.000 0.263 83 M C 2.405 178.708 176.300 0.005 0.000 1.065 83 M CA 1.669 56.968 55.300 -0.002 0.000 1.122 83 M CB -0.411 32.215 32.600 0.043 0.000 1.365 83 M HN 0.146 nan 8.290 nan 0.000 0.411 84 Q N 0.910 120.707 119.800 -0.006 0.000 2.096 84 Q HA -0.127 4.215 4.340 0.004 0.000 0.204 84 Q C 1.885 177.886 176.000 0.002 0.000 0.982 84 Q CA 2.428 58.237 55.803 0.010 0.000 0.850 84 Q CB -0.379 28.366 28.738 0.012 0.000 0.901 84 Q HN 0.488 nan 8.270 nan 0.000 0.422 85 A N -0.440 122.371 122.820 -0.014 0.000 2.066 85 A HA -0.032 4.290 4.320 0.004 0.000 0.218 85 A C 2.030 179.612 177.584 -0.004 0.000 1.157 85 A CA 0.949 52.978 52.037 -0.013 0.000 0.670 85 A CB -0.478 18.505 19.000 -0.027 0.000 0.804 85 A HN 0.450 nan 8.150 nan 0.000 0.453 86 L N -0.542 120.683 121.223 0.003 0.000 2.179 86 L HA -0.030 4.312 4.340 0.004 0.000 0.208 86 L C 2.166 179.045 176.870 0.016 0.000 1.096 86 L CA 0.458 55.309 54.840 0.018 0.000 0.779 86 L CB -0.250 41.836 42.059 0.045 0.000 0.922 86 L HN 0.367 nan 8.230 nan 0.000 0.443 87 L N -0.380 120.852 121.223 0.016 0.000 2.263 87 L HA -0.192 4.151 4.340 0.004 0.000 0.216 87 L C 2.428 179.303 176.870 0.008 0.000 1.111 87 L CA 1.096 55.944 54.840 0.013 0.000 0.773 87 L CB -0.742 41.329 42.059 0.019 0.000 0.906 87 L HN 0.321 nan 8.230 nan 0.000 0.439 88 V N -3.292 116.626 119.914 0.006 0.000 3.129 88 V HA 0.044 4.166 4.120 0.004 0.000 0.259 88 V C 1.500 177.593 176.094 -0.001 0.000 1.116 88 V CA 0.339 62.641 62.300 0.003 0.000 1.127 88 V CB -0.462 31.362 31.823 0.002 0.000 0.742 88 V HN 0.204 nan 8.190 nan 0.000 0.474 89 R N 1.906 122.406 120.500 -0.001 0.000 2.528 89 R HA 0.433 4.775 4.340 0.004 0.000 0.271 89 R C -2.515 173.777 176.300 -0.012 0.000 1.056 89 R CA -2.172 53.924 56.100 -0.007 0.000 1.117 89 R CB 0.165 30.462 30.300 -0.005 0.000 1.085 89 R HN 0.298 nan 8.270 nan 0.000 0.530 90 P HA 0.129 nan 4.420 nan 0.000 0.276 90 P C -0.098 177.180 177.300 -0.035 0.000 1.243 90 P CA 0.078 63.163 63.100 -0.025 0.000 0.768 90 P CB 0.633 32.317 31.700 -0.027 0.000 0.856 91 L N 1.970 123.171 121.223 -0.035 0.000 2.858 91 L HA 0.364 4.706 4.340 0.004 0.000 0.251 91 L C 1.406 178.241 176.870 -0.057 0.000 1.149 91 L CA 0.324 55.137 54.840 -0.046 0.000 0.955 91 L CB 0.163 42.200 42.059 -0.036 0.000 1.289 91 L HN 0.712 nan 8.230 nan 0.000 0.542 92 G N 1.605 110.375 108.800 -0.049 0.000 2.637 92 G HA2 -0.164 3.798 3.960 0.004 0.000 0.211 92 G HA3 -0.164 3.798 3.960 0.004 0.000 0.211 92 G C -0.786 174.091 174.900 -0.038 0.000 1.213 92 G CA -0.142 44.930 45.100 -0.047 0.000 1.207 92 G HN 0.214 nan 8.290 nan 0.000 0.559 93 K N 0.595 120.961 120.400 -0.057 0.000 2.471 93 K HA 0.739 5.061 4.320 0.004 0.000 0.252 93 K C 0.614 177.168 176.600 -0.076 0.000 0.938 93 K CA -0.024 56.248 56.287 -0.026 0.000 0.796 93 K CB 3.055 35.584 32.500 0.048 0.000 1.161 93 K HN 0.482 nan 8.250 nan 0.000 0.425 94 E N 1.724 121.903 120.200 -0.034 0.000 2.240 94 E HA -0.423 3.929 4.350 0.004 0.000 0.236 94 E C 1.626 178.180 176.600 -0.077 0.000 1.085 94 E CA 2.699 59.075 56.400 -0.039 0.000 0.979 94 E CB -0.469 29.233 29.700 0.004 0.000 0.845 94 E HN 0.907 nan 8.360 nan 0.000 0.483 95 H N -0.390 118.659 119.070 -0.036 0.000 2.312 95 H HA -0.257 4.301 4.556 0.004 0.000 0.285 95 H C 2.067 177.353 175.328 -0.069 0.000 1.120 95 H CA 2.057 58.072 56.048 -0.055 0.000 1.179 95 H CB -0.832 28.902 29.762 -0.047 0.000 1.349 95 H HN 0.275 nan 8.280 nan 0.000 0.473 96 T N -0.161 113.728 114.554 -1.109 0.000 3.139 96 T HA -0.000 4.352 4.350 0.004 0.000 0.267 96 T C 1.582 176.100 174.700 -0.302 0.000 1.164 96 T CA 1.528 63.178 62.100 -0.750 0.000 1.075 96 T CB -0.556 67.936 68.868 -0.626 0.000 0.904 96 T HN 0.524 nan 8.240 nan 0.000 0.540 97 V N -2.085 117.691 119.914 -0.230 0.000 3.443 97 V HA 0.330 4.452 4.120 0.004 0.000 0.277 97 V C 2.023 178.031 176.094 -0.143 0.000 1.648 97 V CA 0.519 62.715 62.300 -0.174 0.000 1.058 97 V CB -0.352 31.388 31.823 -0.138 0.000 0.877 97 V HN 0.346 nan 8.190 nan 0.000 0.417 98 S N 1.128 116.765 115.700 -0.104 0.000 2.442 98 S HA -0.163 4.309 4.470 0.004 0.000 0.236 98 S C 1.957 176.543 174.600 -0.023 0.000 1.007 98 S CA 1.780 59.953 58.200 -0.046 0.000 0.965 98 S CB -0.379 62.814 63.200 -0.012 0.000 0.773 98 S HN 0.627 nan 8.310 nan 0.000 0.504 99 R N 1.034 121.472 120.500 -0.102 0.000 2.062 99 R HA 0.230 4.573 4.340 0.004 0.000 0.229 99 R C 2.550 178.864 176.300 0.024 0.000 1.128 99 R CA 1.451 57.501 56.100 -0.083 0.000 0.960 99 R CB -0.411 29.713 30.300 -0.293 0.000 0.855 99 R HN 0.656 nan 8.270 nan 0.000 0.432 100 L N -0.757 120.335 121.223 -0.218 0.000 2.395 100 L HA 0.052 4.394 4.340 0.004 0.000 0.218 100 L C 1.390 177.958 176.870 -0.503 0.000 1.130 100 L CA 1.231 55.726 54.840 -0.575 0.000 0.826 100 L CB -0.218 41.144 42.059 -1.162 0.000 0.941 100 L HN 0.215 nan 8.230 nan 0.000 0.451 101 L N -0.173 120.910 121.223 -0.233 0.000 2.179 101 L HA -0.021 4.321 4.340 0.004 0.000 0.208 101 L C 2.914 179.785 176.870 0.003 0.000 1.096 101 L CA 0.351 55.130 54.840 -0.100 0.000 0.779 101 L CB -0.371 41.654 42.059 -0.057 0.000 0.922 101 L HN 0.278 nan 8.230 nan 0.000 0.443 102 R N -0.328 120.200 120.500 0.046 0.000 2.062 102 R HA -0.044 4.299 4.340 0.004 0.000 0.229 102 R C 2.241 178.568 176.300 0.045 0.000 1.128 102 R CA 0.890 57.028 56.100 0.064 0.000 0.960 102 R CB -0.955 29.418 30.300 0.122 0.000 0.855 102 R HN 0.152 nan 8.270 nan 0.000 0.432 103 V N 1.638 121.600 119.914 0.080 0.000 2.287 103 V HA -0.274 3.848 4.120 0.004 0.000 0.248 103 V C 2.428 178.613 176.094 0.151 0.000 1.053 103 V CA 1.968 64.327 62.300 0.098 0.000 1.027 103 V CB -0.440 31.504 31.823 0.202 0.000 0.646 103 V HN 0.197 nan 8.190 nan 0.000 0.447 104 M N -0.524 119.227 119.600 0.251 0.000 2.213 104 M HA -0.194 4.288 4.480 0.004 0.000 0.263 104 M C 2.057 178.472 176.300 0.191 0.000 1.062 104 M CA 1.764 57.260 55.300 0.328 0.000 1.105 104 M CB -0.582 32.232 32.600 0.357 0.000 1.385 104 M HN 0.324 nan 8.290 nan 0.000 0.417 105 Q N -1.593 118.268 119.800 0.101 0.000 2.046 105 Q HA -0.212 4.130 4.340 0.004 0.000 0.200 105 Q C 2.438 178.421 176.000 -0.028 0.000 0.975 105 Q CA 1.864 57.690 55.803 0.040 0.000 0.836 105 Q CB -0.528 28.221 28.738 0.018 0.000 0.896 105 Q HN 0.691 nan 8.270 nan 0.000 0.428 106 C N 0.440 119.726 119.300 -0.024 0.000 2.425 106 C HA -0.101 4.361 4.460 0.004 0.000 0.277 106 C C 2.502 177.456 174.990 -0.061 0.000 1.280 106 C CA 0.625 59.609 59.018 -0.057 0.000 1.744 106 C CB -0.991 26.724 27.740 -0.041 0.000 1.989 106 C HN 0.463 nan 8.230 nan 0.000 0.491 107 L N 0.314 121.513 121.223 -0.039 0.000 2.093 107 L HA -0.091 4.252 4.340 0.004 0.000 0.208 107 L C 2.743 179.699 176.870 0.143 0.000 1.085 107 L CA 1.613 56.390 54.840 -0.104 0.000 0.755 107 L CB -0.548 41.395 42.059 -0.194 0.000 0.904 107 L HN 0.302 nan 8.230 nan 0.000 0.435 108 S N -0.391 115.474 115.700 0.275 0.000 2.383 108 S HA -0.120 4.352 4.470 0.004 0.000 0.227 108 S C 2.046 176.735 174.600 0.148 0.000 1.026 108 S CA 1.027 59.468 58.200 0.401 0.000 0.981 108 S CB -0.117 63.292 63.200 0.348 0.000 0.818 108 S HN 0.354 nan 8.310 nan 0.000 0.472 109 R N 0.644 121.001 120.500 -0.237 0.000 2.090 109 R HA 0.172 4.514 4.340 0.004 0.000 0.228 109 R C 2.080 178.383 176.300 0.004 0.000 1.110 109 R CA 0.957 56.787 56.100 -0.450 0.000 0.973 109 R CB -0.312 29.623 30.300 -0.609 0.000 0.869 109 R HN 0.368 nan 8.270 nan 0.000 0.440 110 I N 0.627 121.243 120.570 0.077 0.000 2.315 110 I HA -0.213 3.959 4.170 0.004 0.000 0.248 110 I C 2.598 178.886 176.117 0.285 0.000 1.117 110 I CA 0.966 62.403 61.300 0.227 0.000 1.404 110 I CB -0.206 37.865 38.000 0.119 0.000 1.071 110 I HN 0.203 nan 8.210 nan 0.000 0.419 111 E N 1.219 121.540 120.200 0.200 0.000 2.153 111 E HA -0.219 4.133 4.350 0.004 0.000 0.194 111 E C 1.479 178.133 176.600 0.091 0.000 0.988 111 E CA 1.253 57.680 56.400 0.045 0.000 0.811 111 E CB 0.102 29.845 29.700 0.071 0.000 0.746 111 E HN 0.454 nan 8.360 nan 0.000 0.466 112 E N -0.682 119.642 120.200 0.207 0.000 2.465 112 E HA 0.058 4.410 4.350 0.004 0.000 0.191 112 E C 1.604 178.282 176.600 0.131 0.000 1.053 112 E CA 0.369 56.888 56.400 0.199 0.000 0.869 112 E CB 0.356 30.289 29.700 0.388 0.000 0.977 112 E HN 0.317 nan 8.360 nan 0.000 0.483 113 G N 1.632 110.516 108.800 0.140 0.000 2.485 113 G HA2 -0.282 3.680 3.960 0.004 0.000 0.221 113 G HA3 -0.282 3.680 3.960 0.004 0.000 0.221 113 G C 1.337 176.135 174.900 -0.170 0.000 1.115 113 G CA 0.519 45.678 45.100 0.099 0.000 0.751 113 G HN 0.285 nan 8.290 nan 0.000 0.567 114 E N 0.116 120.114 120.200 -0.337 0.000 2.478 114 E HA 0.035 4.387 4.350 0.004 0.000 0.194 114 E C -0.125 176.379 176.600 -0.159 0.000 1.045 114 E CA -0.291 55.903 56.400 -0.344 0.000 0.868 114 E CB 0.214 29.651 29.700 -0.439 0.000 0.885 114 E HN 0.234 nan 8.360 nan 0.000 0.505 115 N N 1.241 119.892 118.700 -0.082 0.000 2.500 115 N HA 0.129 4.871 4.740 0.004 0.000 0.236 115 N C 0.386 175.883 175.510 -0.023 0.000 1.022 115 N CA 0.026 53.052 53.050 -0.041 0.000 0.935 115 N CB 0.981 39.462 38.487 -0.009 0.000 1.147 115 N HN 0.068 nan 8.380 nan 0.000 0.512 116 L N 0.487 121.685 121.223 -0.041 0.000 2.610 116 L HA -0.009 4.333 4.340 0.004 0.000 0.232 116 L C 0.454 177.314 176.870 -0.017 0.000 1.149 116 L CA 0.689 55.511 54.840 -0.030 0.000 0.872 116 L CB -0.095 41.931 42.059 -0.055 0.000 0.992 116 L HN 0.373 nan 8.230 nan 0.000 0.447 117 D N -1.763 118.626 120.400 -0.019 0.000 2.559 117 D HA 0.057 4.699 4.640 0.004 0.000 0.234 117 D C -0.011 176.275 176.300 -0.023 0.000 1.226 117 D CA -0.287 53.701 54.000 -0.019 0.000 0.830 117 D CB -0.347 40.439 40.800 -0.024 0.000 1.028 117 D HN -0.029 nan 8.370 nan 0.000 0.492 118 C N 0.048 119.341 119.300 -0.012 0.000 2.456 118 C HA 0.798 5.261 4.460 0.004 0.000 0.325 118 C C -0.700 174.285 174.990 -0.009 0.000 1.217 118 C CA 0.005 59.001 59.018 -0.037 0.000 1.687 118 C CB 0.735 28.471 27.740 -0.007 0.000 2.270 118 C HN 0.311 nan 8.230 nan 0.000 0.499 119 S N 2.984 118.628 115.700 -0.092 0.000 2.536 119 S HA 0.589 5.061 4.470 0.004 0.000 0.271 119 S C -0.483 174.033 174.600 -0.139 0.000 1.134 119 S CA -0.314 57.884 58.200 -0.003 0.000 0.897 119 S CB 1.289 64.497 63.200 0.014 0.000 1.094 119 S HN 0.674 nan 8.310 nan 0.000 0.473 120 F N 1.088 121.058 119.950 0.033 0.000 2.717 120 F HA 0.162 4.691 4.527 0.003 0.000 0.297 120 F C 1.204 177.023 175.800 0.032 0.000 1.113 120 F CA -0.357 57.665 58.000 0.037 0.000 1.319 120 F CB 0.311 39.340 39.000 0.049 0.000 1.097 120 F HN 0.527 nan 8.300 nan 0.000 0.595 121 D N 0.279 120.794 120.400 0.192 0.000 2.302 121 D HA 0.014 4.657 4.640 0.004 0.000 0.248 121 D C 1.349 177.690 176.300 0.067 0.000 1.094 121 D CA -0.174 53.897 54.000 0.118 0.000 0.897 121 D CB 1.530 42.389 40.800 0.099 0.000 1.200 121 D HN -0.035 nan 8.370 nan 0.000 0.429 122 M N 1.401 121.034 119.600 0.055 0.000 2.116 122 M HA -0.221 4.262 4.480 0.004 0.000 0.255 122 M C 1.491 177.805 176.300 0.023 0.000 1.075 122 M CA 1.776 57.096 55.300 0.034 0.000 1.087 122 M CB -0.413 32.206 32.600 0.032 0.000 1.340 122 M HN 0.462 nan 8.290 nan 0.000 0.402 123 E N -1.119 119.096 120.200 0.026 0.000 2.474 123 E HA 0.337 4.689 4.350 0.004 0.000 0.194 123 E C 0.701 177.311 176.600 0.016 0.000 1.041 123 E CA 0.778 57.189 56.400 0.019 0.000 0.874 123 E CB -0.224 29.487 29.700 0.019 0.000 0.914 123 E HN 0.459 nan 8.360 nan 0.000 0.498 124 A N 1.541 124.374 122.820 0.022 0.000 2.930 124 A HA -0.227 4.095 4.320 0.004 0.000 0.273 124 A C 0.581 178.178 177.584 0.022 0.000 1.435 124 A CA 1.175 53.223 52.037 0.018 0.000 0.780 124 A CB -2.274 16.727 19.000 0.002 0.000 1.034 124 A HN 0.362 nan 8.150 nan 0.000 0.562 125 E N -1.554 118.665 120.200 0.031 0.000 2.624 125 E HA 0.443 4.795 4.350 0.004 0.000 0.210 125 E C -0.415 176.209 176.600 0.040 0.000 0.997 125 E CA -0.458 55.959 56.400 0.029 0.000 0.999 125 E CB 0.523 30.238 29.700 0.024 0.000 1.040 125 E HN 0.438 nan 8.360 nan 0.000 0.469 126 L N 1.948 123.204 121.223 0.055 0.000 2.365 126 L HA 0.278 4.620 4.340 0.004 0.000 0.273 126 L C 0.089 177.010 176.870 0.085 0.000 1.000 126 L CA -0.596 54.288 54.840 0.073 0.000 0.819 126 L CB 1.851 43.965 42.059 0.091 0.000 1.284 126 L HN -0.004 nan 8.230 nan 0.000 0.418 127 T N 1.143 115.739 114.554 0.070 0.000 2.910 127 T HA 0.352 4.704 4.350 0.004 0.000 0.293 127 T C -2.011 172.756 174.700 0.111 0.000 1.015 127 T CA -1.611 60.532 62.100 0.071 0.000 1.094 127 T CB 0.955 69.839 68.868 0.026 0.000 0.968 127 T HN 0.414 nan 8.240 nan 0.000 0.521 128 P HA -0.103 nan 4.420 nan 0.000 0.216 128 P C 1.487 178.826 177.300 0.066 0.000 1.154 128 P CA 1.011 64.229 63.100 0.197 0.000 0.865 128 P CB -0.042 31.820 31.700 0.270 0.000 0.789 129 L N -1.106 120.157 121.223 0.067 0.000 2.217 129 L HA -0.125 4.218 4.340 0.004 0.000 0.211 129 L C 2.360 179.217 176.870 -0.021 0.000 1.107 129 L CA 1.281 56.147 54.840 0.043 0.000 0.783 129 L CB -0.661 41.416 42.059 0.031 0.000 0.919 129 L HN 0.012 nan 8.230 nan 0.000 0.442 130 E N -0.535 119.656 120.200 -0.015 0.000 2.072 130 E HA -0.156 4.196 4.350 0.004 0.000 0.191 130 E C 2.308 178.906 176.600 -0.003 0.000 0.985 130 E CA 1.285 57.669 56.400 -0.027 0.000 0.801 130 E CB 0.070 29.792 29.700 0.036 0.000 0.750 130 E HN 0.329 nan 8.360 nan 0.000 0.452 131 S N 0.616 116.325 115.700 0.015 0.000 2.382 131 S HA -0.160 4.312 4.470 0.004 0.000 0.228 131 S C 2.065 176.632 174.600 -0.054 0.000 1.027 131 S CA 0.920 59.118 58.200 -0.003 0.000 0.991 131 S CB -0.133 63.063 63.200 -0.006 0.000 0.823 131 S HN 0.370 nan 8.310 nan 0.000 0.469 132 A N 1.369 124.149 122.820 -0.067 0.000 1.933 132 A HA -0.038 4.284 4.320 0.004 0.000 0.218 132 A C 2.029 179.591 177.584 -0.036 0.000 1.175 132 A CA 1.092 53.096 52.037 -0.056 0.000 0.628 132 A CB -0.662 18.337 19.000 -0.003 0.000 0.814 132 A HN 0.494 nan 8.150 nan 0.000 0.444 133 I N 0.066 120.610 120.570 -0.045 0.000 2.226 133 I HA -0.272 3.901 4.170 0.004 0.000 0.245 133 I C 2.164 178.268 176.117 -0.021 0.000 1.100 133 I CA 1.184 62.452 61.300 -0.055 0.000 1.374 133 I CB -0.458 37.465 38.000 -0.128 0.000 1.057 133 I HN 0.303 nan 8.210 nan 0.000 0.413 134 N N 0.663 119.361 118.700 -0.004 0.000 2.058 134 N HA -0.139 4.604 4.740 0.004 0.000 0.191 134 N C 1.930 177.436 175.510 -0.008 0.000 1.037 134 N CA 1.272 54.328 53.050 0.011 0.000 0.848 134 N CB -0.699 37.803 38.487 0.024 0.000 1.021 134 N HN 0.145 nan 8.380 nan 0.000 0.422 135 V N 1.415 121.315 119.914 -0.024 0.000 2.392 135 V HA -0.172 3.950 4.120 0.004 0.000 0.249 135 V C 2.325 178.386 176.094 -0.054 0.000 1.059 135 V CA 1.004 63.283 62.300 -0.036 0.000 1.051 135 V CB -0.535 31.258 31.823 -0.051 0.000 0.658 135 V HN 0.197 nan 8.190 nan 0.000 0.455 136 L N 0.060 121.256 121.223 -0.044 0.000 2.131 136 L HA -0.098 4.244 4.340 0.004 0.000 0.210 136 L C 2.426 179.260 176.870 -0.061 0.000 1.092 136 L CA 1.832 56.646 54.840 -0.045 0.000 0.759 136 L CB -0.677 41.364 42.059 -0.030 0.000 0.903 136 L HN 0.295 nan 8.230 nan 0.000 0.435 137 E N -0.742 119.434 120.200 -0.040 0.000 2.112 137 E HA -0.143 4.209 4.350 0.004 0.000 0.190 137 E C 2.157 178.735 176.600 -0.036 0.000 0.979 137 E CA 1.325 57.708 56.400 -0.029 0.000 0.814 137 E CB -0.272 29.426 29.700 -0.003 0.000 0.762 137 E HN 0.580 nan 8.360 nan 0.000 0.460 138 M N 0.132 119.711 119.600 -0.035 0.000 2.358 138 M HA -0.061 4.421 4.480 0.004 0.000 0.264 138 M C 2.210 178.476 176.300 -0.056 0.000 1.064 138 M CA 1.085 56.375 55.300 -0.017 0.000 1.093 138 M CB -0.254 32.347 32.600 0.001 0.000 1.401 138 M HN 0.040 nan 8.290 nan 0.000 0.440 139 I N 0.392 120.844 120.570 -0.197 0.000 2.480 139 I HA -0.220 3.952 4.170 0.004 0.000 0.251 139 I C 2.564 178.423 176.117 -0.430 0.000 1.124 139 I CA 0.988 61.950 61.300 -0.563 0.000 1.444 139 I CB -0.287 37.275 38.000 -0.729 0.000 1.098 139 I HN 0.295 nan 8.210 nan 0.000 0.428 140 K N 0.726 121.005 120.400 -0.202 0.000 2.155 140 K HA -0.110 4.212 4.320 0.004 0.000 0.203 140 K C 1.852 178.451 176.600 -0.003 0.000 1.052 140 K CA 1.639 57.870 56.287 -0.093 0.000 0.948 140 K CB -0.083 32.387 32.500 -0.050 0.000 0.728 140 K HN 0.083 nan 8.250 nan 0.000 0.448 141 T N 1.083 115.644 114.554 0.011 0.000 2.851 141 T HA -0.036 4.316 4.350 0.004 0.000 0.262 141 T C 1.350 176.110 174.700 0.100 0.000 1.043 141 T CA 1.372 63.500 62.100 0.047 0.000 1.140 141 T CB -0.050 68.839 68.868 0.035 0.000 0.872 141 T HN 0.382 nan 8.240 nan 0.000 0.446 142 E N 0.093 120.393 120.200 0.168 0.000 2.158 142 E HA 0.004 4.356 4.350 0.004 0.000 0.191 142 E C 1.320 178.130 176.600 0.349 0.000 0.982 142 E CA 0.790 57.346 56.400 0.260 0.000 0.823 142 E CB -0.024 29.879 29.700 0.339 0.000 0.766 142 E HN 0.421 nan 8.360 nan 0.000 0.468 143 F N 0.589 120.524 119.950 -0.025 0.000 2.776 143 F HA 0.057 4.586 4.527 0.004 0.000 0.300 143 F C 0.791 176.577 175.800 -0.024 0.000 1.116 143 F CA 0.786 58.767 58.000 -0.031 0.000 1.375 143 F CB -0.437 38.522 39.000 -0.069 0.000 1.109 143 F HN -0.130 nan 8.300 nan 0.000 0.585 144 T N -0.004 114.654 114.554 0.174 0.000 3.580 144 T HA -0.254 4.098 4.350 0.004 0.000 0.402 144 T C -0.341 174.408 174.700 0.081 0.000 0.765 144 T CA -0.007 62.148 62.100 0.092 0.000 2.064 144 T CB -2.256 66.651 68.868 0.065 0.000 1.724 144 T HN 0.175 nan 8.240 nan 0.000 0.719 145 L N 2.228 123.487 121.223 0.059 0.000 2.357 145 L HA 0.646 4.988 4.340 0.004 0.000 0.273 145 L C 1.522 178.415 176.870 0.038 0.000 1.080 145 L CA -0.651 54.211 54.840 0.037 0.000 0.803 145 L CB 1.491 43.525 42.059 -0.042 0.000 1.174 145 L HN 0.701 nan 8.230 nan 0.000 0.443 146 T N -2.637 111.948 114.554 0.051 0.000 2.913 146 T HA 0.065 4.417 4.350 0.004 0.000 0.297 146 T C 0.864 175.588 174.700 0.039 0.000 1.029 146 T CA -0.603 61.524 62.100 0.044 0.000 1.104 146 T CB 1.538 70.434 68.868 0.048 0.000 0.964 146 T HN 0.672 nan 8.240 nan 0.000 0.532 147 E N 2.237 122.453 120.200 0.027 0.000 2.147 147 E HA -0.181 4.171 4.350 0.004 0.000 0.199 147 E C 2.150 178.763 176.600 0.021 0.000 1.005 147 E CA 1.917 58.327 56.400 0.018 0.000 0.810 147 E CB -0.909 28.799 29.700 0.013 0.000 0.736 147 E HN 0.867 nan 8.360 nan 0.000 0.460 148 A N -0.291 122.547 122.820 0.031 0.000 2.067 148 A HA -0.061 4.261 4.320 0.004 0.000 0.219 148 A C 2.276 179.893 177.584 0.055 0.000 1.158 148 A CA 1.332 53.390 52.037 0.035 0.000 0.661 148 A CB -0.163 18.860 19.000 0.037 0.000 0.801 148 A HN 0.219 nan 8.150 nan 0.000 0.452 149 V N -1.184 118.779 119.914 0.081 0.000 3.608 149 V HA 0.002 4.124 4.120 0.004 0.000 0.269 149 V C 1.740 177.936 176.094 0.170 0.000 1.245 149 V CA 1.112 63.503 62.300 0.152 0.000 1.138 149 V CB 0.778 32.716 31.823 0.191 0.000 0.841 149 V HN 0.339 nan 8.190 nan 0.000 0.451 150 V N -0.121 119.826 119.914 0.054 0.000 3.484 150 V HA 0.010 4.132 4.120 0.004 0.000 0.252 150 V C 2.230 178.247 176.094 -0.129 0.000 1.282 150 V CA 0.931 63.204 62.300 -0.045 0.000 1.104 150 V CB 0.654 32.471 31.823 -0.010 0.000 0.868 150 V HN 0.710 nan 8.190 nan 0.000 0.457 151 E N 0.395 120.556 120.200 -0.066 0.000 2.085 151 E HA -0.234 4.118 4.350 0.004 0.000 0.194 151 E C 2.176 178.725 176.600 -0.086 0.000 0.994 151 E CA 1.851 58.212 56.400 -0.063 0.000 0.801 151 E CB -0.422 29.261 29.700 -0.028 0.000 0.743 151 E HN 0.406 nan 8.360 nan 0.000 0.453 152 S N 0.502 116.147 115.700 -0.092 0.000 2.351 152 S HA -0.152 4.320 4.470 0.004 0.000 0.220 152 S C 2.210 176.724 174.600 -0.144 0.000 1.035 152 S CA 1.504 59.651 58.200 -0.088 0.000 1.031 152 S CB -0.281 62.880 63.200 -0.065 0.000 0.928 152 S HN 0.352 nan 8.310 nan 0.000 0.433 153 S N 0.619 116.136 115.700 -0.305 0.000 2.382 153 S HA -0.066 4.407 4.470 0.004 0.000 0.228 153 S C 1.883 176.322 174.600 -0.269 0.000 1.027 153 S CA 1.045 58.987 58.200 -0.431 0.000 0.991 153 S CB -0.298 62.202 63.200 -1.167 0.000 0.823 153 S HN 0.476 nan 8.310 nan 0.000 0.469 154 R N 1.240 121.596 120.500 -0.240 0.000 2.115 154 R HA 0.008 4.350 4.340 0.004 0.000 0.230 154 R C 2.030 178.281 176.300 -0.082 0.000 1.111 154 R CA 1.244 57.263 56.100 -0.135 0.000 0.976 154 R CB -0.062 30.177 30.300 -0.102 0.000 0.870 154 R HN 0.187 nan 8.270 nan 0.000 0.445 155 K N 0.042 120.399 120.400 -0.072 0.000 2.211 155 K HA -0.017 4.305 4.320 0.004 0.000 0.203 155 K C 1.882 178.467 176.600 -0.024 0.000 1.050 155 K CA 0.842 57.104 56.287 -0.042 0.000 0.945 155 K CB 0.106 32.587 32.500 -0.031 0.000 0.732 155 K HN 0.191 nan 8.250 nan 0.000 0.451 156 L N -0.111 121.118 121.223 0.008 0.000 2.072 156 L HA -0.137 4.205 4.340 0.004 0.000 0.205 156 L C 2.040 178.962 176.870 0.086 0.000 1.079 156 L CA 0.799 55.703 54.840 0.107 0.000 0.752 156 L CB -0.317 41.875 42.059 0.221 0.000 0.906 156 L HN -0.007 nan 8.230 nan 0.000 0.436 157 V N -0.107 119.879 119.914 0.119 0.000 2.490 157 V HA -0.256 3.866 4.120 0.004 0.000 0.250 157 V C 2.382 178.394 176.094 -0.136 0.000 1.061 157 V CA 1.574 63.912 62.300 0.063 0.000 1.064 157 V CB -0.627 31.249 31.823 0.088 0.000 0.670 157 V HN 0.418 nan 8.190 nan 0.000 0.461 158 K N 0.118 120.434 120.400 -0.141 0.000 2.057 158 K HA -0.188 4.134 4.320 0.004 0.000 0.206 158 K C 2.286 178.768 176.600 -0.195 0.000 1.050 158 K CA 1.560 57.733 56.287 -0.189 0.000 0.935 158 K CB -0.155 32.270 32.500 -0.125 0.000 0.715 158 K HN 0.570 nan 8.250 nan 0.000 0.439 159 E N 0.903 120.991 120.200 -0.186 0.000 2.072 159 E HA -0.182 4.171 4.350 0.004 0.000 0.191 159 E C 1.897 178.220 176.600 -0.462 0.000 0.985 159 E CA 1.047 57.301 56.400 -0.243 0.000 0.801 159 E CB -0.011 29.601 29.700 -0.148 0.000 0.750 159 E HN 0.292 nan 8.360 nan 0.000 0.452 160 A N 1.179 123.674 122.820 -0.541 0.000 1.930 160 A HA 0.010 4.332 4.320 0.004 0.000 0.217 160 A C 2.383 179.692 177.584 -0.458 0.000 1.175 160 A CA 1.503 53.082 52.037 -0.762 0.000 0.627 160 A CB -0.624 17.668 19.000 -1.181 0.000 0.815 160 A HN 0.412 nan 8.150 nan 0.000 0.443 161 A N -0.386 122.243 122.820 -0.318 0.000 1.902 161 A HA -0.013 4.310 4.320 0.004 0.000 0.217 161 A C 2.226 179.693 177.584 -0.194 0.000 1.181 161 A CA 1.940 53.858 52.037 -0.200 0.000 0.623 161 A CB -0.882 18.009 19.000 -0.182 0.000 0.818 161 A HN 0.393 nan 8.150 nan 0.000 0.443 162 V N 0.096 119.880 119.914 -0.216 0.000 2.283 162 V HA -0.212 3.910 4.120 0.004 0.000 0.243 162 V C 2.407 178.367 176.094 -0.224 0.000 1.039 162 V CA 1.787 63.981 62.300 -0.178 0.000 1.016 162 V CB -0.749 30.986 31.823 -0.146 0.000 0.650 162 V HN 0.549 nan 8.190 nan 0.000 0.449 163 I N -0.094 120.269 120.570 -0.345 0.000 2.264 163 I HA -0.243 3.929 4.170 0.004 0.000 0.248 163 I C 2.372 178.312 176.117 -0.296 0.000 1.111 163 I CA 1.380 62.446 61.300 -0.391 0.000 1.382 163 I CB -0.305 37.235 38.000 -0.766 0.000 1.060 163 I HN 0.242 nan 8.210 nan 0.000 0.418 164 I N 0.279 120.682 120.570 -0.278 0.000 2.226 164 I HA -0.286 3.887 4.170 0.004 0.000 0.245 164 I C 2.734 178.750 176.117 -0.168 0.000 1.100 164 I CA 1.374 62.574 61.300 -0.167 0.000 1.374 164 I CB -1.302 36.619 38.000 -0.133 0.000 1.057 164 I HN 0.370 nan 8.210 nan 0.000 0.413 165 C N 0.790 119.983 119.300 -0.178 0.000 2.429 165 C HA -0.145 4.317 4.460 0.004 0.000 0.277 165 C C 2.874 177.698 174.990 -0.277 0.000 1.262 165 C CA 0.424 59.327 59.018 -0.191 0.000 1.733 165 C CB -0.856 26.790 27.740 -0.156 0.000 2.010 165 C HN 0.408 nan 8.230 nan 0.000 0.483 166 I N 0.720 121.141 120.570 -0.249 0.000 2.163 166 I HA -0.246 3.927 4.170 0.004 0.000 0.243 166 I C 2.463 178.422 176.117 -0.264 0.000 1.085 166 I CA 1.648 62.782 61.300 -0.278 0.000 1.347 166 I CB -0.472 37.472 38.000 -0.094 0.000 1.044 166 I HN 0.384 nan 8.210 nan 0.000 0.408 167 K N 0.411 120.718 120.400 -0.155 0.000 2.280 167 K HA -0.104 4.219 4.320 0.004 0.000 0.202 167 K C 1.232 177.754 176.600 -0.129 0.000 1.047 167 K CA 0.849 57.081 56.287 -0.092 0.000 0.942 167 K CB -0.136 32.340 32.500 -0.039 0.000 0.739 167 K HN 0.345 nan 8.250 nan 0.000 0.457 168 N N 0.783 119.366 118.700 -0.195 0.000 2.270 168 N HA 0.030 4.772 4.740 0.004 0.000 0.198 168 N C -0.693 174.649 175.510 -0.280 0.000 1.117 168 N CA 0.229 53.167 53.050 -0.186 0.000 0.845 168 N CB 0.625 39.017 38.487 -0.159 0.000 0.980 168 N HN 0.070 nan 8.380 nan 0.000 0.486 169 K N 0.811 120.911 120.400 -0.499 0.000 3.071 169 K HA -0.133 4.189 4.320 0.004 0.000 0.265 169 K C -0.848 175.281 176.600 -0.784 0.000 1.060 169 K CA 0.562 56.292 56.287 -0.929 0.000 0.767 169 K CB -1.095 31.209 32.500 -0.327 0.000 1.241 169 K HN 0.201 nan 8.250 nan 0.000 0.486 170 E N 0.397 120.232 120.200 -0.607 0.000 2.282 170 E HA 0.111 4.463 4.350 0.004 0.000 0.247 170 E C 0.506 176.923 176.600 -0.305 0.000 1.113 170 E CA -0.146 56.068 56.400 -0.311 0.000 1.095 170 E CB -0.225 29.361 29.700 -0.191 0.000 1.328 170 E HN 0.245 nan 8.360 nan 0.000 0.463 171 F N 0.601 120.536 119.950 -0.026 0.000 2.269 171 F HA -0.119 4.409 4.527 0.001 0.000 0.301 171 F C 2.113 177.897 175.800 -0.026 0.000 1.082 171 F CA 0.904 58.887 58.000 -0.029 0.000 1.360 171 F CB 0.184 39.169 39.000 -0.025 0.000 1.041 171 F HN 0.237 nan 8.300 nan 0.000 0.512 172 E N 0.163 120.438 120.200 0.125 0.000 2.112 172 E HA -0.136 4.216 4.350 0.004 0.000 0.190 172 E C 2.001 178.619 176.600 0.029 0.000 0.979 172 E CA 0.595 57.037 56.400 0.070 0.000 0.814 172 E CB -0.094 29.639 29.700 0.055 0.000 0.762 172 E HN 0.354 nan 8.360 nan 0.000 0.460 173 K N 0.893 121.292 120.400 -0.001 0.000 2.057 173 K HA -0.099 4.223 4.320 0.004 0.000 0.207 173 K C 2.124 178.715 176.600 -0.015 0.000 1.049 173 K CA 1.130 57.408 56.287 -0.015 0.000 0.931 173 K CB -0.089 32.386 32.500 -0.042 0.000 0.714 173 K HN 0.031 nan 8.250 nan 0.000 0.440 174 A N 0.222 123.024 122.820 -0.030 0.000 1.940 174 A HA -0.200 4.122 4.320 0.004 0.000 0.219 174 A C 2.169 179.755 177.584 0.003 0.000 1.176 174 A CA 2.130 54.149 52.037 -0.029 0.000 0.631 174 A CB -0.765 18.214 19.000 -0.035 0.000 0.814 174 A HN 0.291 nan 8.150 nan 0.000 0.446 175 S N -0.658 115.057 115.700 0.026 0.000 2.355 175 S HA -0.165 4.307 4.470 0.004 0.000 0.222 175 S C 2.041 176.650 174.600 0.015 0.000 1.031 175 S CA 1.782 59.996 58.200 0.024 0.000 0.993 175 S CB -0.264 62.956 63.200 0.033 0.000 0.859 175 S HN 0.626 nan 8.310 nan 0.000 0.453 176 K N 0.706 121.115 120.400 0.016 0.000 1.991 176 K HA -0.058 4.264 4.320 0.004 0.000 0.212 176 K C 2.029 178.647 176.600 0.031 0.000 1.049 176 K CA 1.842 58.137 56.287 0.014 0.000 0.932 176 K CB -0.423 32.086 32.500 0.015 0.000 0.717 176 K HN 0.390 nan 8.250 nan 0.000 0.441 177 I N 0.967 121.569 120.570 0.053 0.000 2.208 177 I HA -0.287 3.885 4.170 0.004 0.000 0.245 177 I C 2.413 178.616 176.117 0.144 0.000 1.097 177 I CA 0.785 62.164 61.300 0.132 0.000 1.363 177 I CB -0.271 37.766 38.000 0.062 0.000 1.051 177 I HN 0.144 nan 8.210 nan 0.000 0.413 178 L N 1.061 122.315 121.223 0.052 0.000 2.017 178 L HA -0.208 4.135 4.340 0.004 0.000 0.208 178 L C 2.333 179.218 176.870 0.025 0.000 1.073 178 L CA 1.983 56.841 54.840 0.029 0.000 0.745 178 L CB -0.512 41.546 42.059 -0.002 0.000 0.894 178 L HN 0.017 nan 8.230 nan 0.000 0.432 179 K N -0.862 119.542 120.400 0.007 0.000 2.365 179 K HA -0.160 4.162 4.320 0.004 0.000 0.199 179 K C 2.054 178.628 176.600 -0.044 0.000 1.045 179 K CA 0.965 57.243 56.287 -0.014 0.000 0.962 179 K CB 0.032 32.522 32.500 -0.016 0.000 0.759 179 K HN 0.322 nan 8.250 nan 0.000 0.469 180 K N -0.354 120.004 120.400 -0.070 0.000 2.166 180 K HA -0.054 4.268 4.320 0.004 0.000 0.201 180 K C 1.312 177.702 176.600 -0.349 0.000 1.052 180 K CA 0.937 57.092 56.287 -0.220 0.000 0.969 180 K CB 0.245 32.564 32.500 -0.301 0.000 0.761 180 K HN 0.234 nan 8.250 nan 0.000 0.459 181 H N -0.710 118.347 119.070 -0.023 0.000 2.654 181 H HA 0.199 4.757 4.556 0.004 0.000 0.264 181 H C 0.036 175.348 175.328 -0.027 0.000 0.954 181 H CA 0.314 56.347 56.048 -0.025 0.000 1.199 181 H CB 0.587 30.331 29.762 -0.030 0.000 1.446 181 H HN 0.157 nan 8.280 nan 0.000 0.516 182 M N 0.996 120.633 119.600 0.063 0.000 2.066 182 M HA 0.236 4.718 4.480 0.004 0.000 0.264 182 M C 0.354 176.655 176.300 0.002 0.000 0.886 182 M CA -0.361 54.955 55.300 0.026 0.000 0.810 182 M CB 1.793 34.403 32.600 0.018 0.000 1.451 182 M HN -0.014 nan 8.290 nan 0.000 0.373 183 S N 0.762 116.459 115.700 -0.006 0.000 3.472 183 S HA 0.250 4.722 4.470 0.004 0.000 0.247 183 S C 1.368 175.963 174.600 -0.009 0.000 1.084 183 S CA -0.207 57.985 58.200 -0.012 0.000 0.795 183 S CB 0.587 63.775 63.200 -0.021 0.000 0.892 183 S HN 0.353 nan 8.310 nan 0.000 0.513 184 K N 1.960 122.355 120.400 -0.009 0.000 2.027 184 K HA 0.149 4.471 4.320 0.004 0.000 0.215 184 K C 0.515 177.113 176.600 -0.002 0.000 1.027 184 K CA 1.201 57.485 56.287 -0.006 0.000 0.967 184 K CB -1.646 30.850 32.500 -0.006 0.000 0.867 184 K HN 0.560 nan 8.250 nan 0.000 0.449 185 D N 2.369 122.770 120.400 0.001 0.000 2.948 185 D HA -0.137 4.505 4.640 0.004 0.000 0.209 185 D C -1.839 174.461 176.300 0.000 0.000 1.239 185 D CA -0.170 53.832 54.000 0.004 0.000 0.604 185 D CB -0.185 40.622 40.800 0.012 0.000 0.987 185 D HN 0.043 nan 8.370 nan 0.000 0.394 186 P HA -0.262 nan 4.420 nan 0.000 0.222 186 P C 1.319 178.619 177.300 -0.001 0.000 0.846 186 P CA 1.707 64.807 63.100 -0.001 0.000 1.068 186 P CB -0.316 31.384 31.700 -0.000 0.000 0.669 187 T N -1.682 112.872 114.554 0.000 0.000 3.133 187 T HA -0.157 4.195 4.350 0.004 0.000 0.270 187 T C 1.300 176.001 174.700 0.001 0.000 1.201 187 T CA 1.559 63.660 62.100 0.002 0.000 1.062 187 T CB -1.478 67.392 68.868 0.003 0.000 0.821 187 T HN 0.153 nan 8.240 nan 0.000 0.602 188 T N 0.300 114.853 114.554 -0.001 0.000 3.235 188 T HA 0.140 4.492 4.350 0.004 0.000 0.251 188 T C 1.590 176.287 174.700 -0.005 0.000 1.060 188 T CA 0.003 62.101 62.100 -0.004 0.000 0.949 188 T CB -0.086 68.778 68.868 -0.006 0.000 1.020 188 T HN 0.565 nan 8.240 nan 0.000 0.564 189 Q N 0.725 120.523 119.800 -0.003 0.000 2.096 189 Q HA -0.203 4.139 4.340 0.004 0.000 0.208 189 Q C 2.154 178.152 176.000 -0.004 0.000 0.993 189 Q CA 2.048 57.849 55.803 -0.003 0.000 0.862 189 Q CB -0.125 28.613 28.738 -0.001 0.000 0.915 189 Q HN 0.416 nan 8.270 nan 0.000 0.416 190 K N 0.534 120.935 120.400 0.001 0.000 1.973 190 K HA -0.172 4.151 4.320 0.004 0.000 0.210 190 K C 1.898 178.495 176.600 -0.005 0.000 1.045 190 K CA 0.943 57.232 56.287 0.004 0.000 0.937 190 K CB -0.458 32.051 32.500 0.014 0.000 0.721 190 K HN 0.122 nan 8.250 nan 0.000 0.438 191 L N 1.975 123.195 121.223 -0.006 0.000 1.971 191 L HA -0.194 4.148 4.340 0.004 0.000 0.215 191 L C 2.493 179.340 176.870 -0.039 0.000 1.072 191 L CA 2.096 56.925 54.840 -0.020 0.000 0.758 191 L CB -0.832 41.219 42.059 -0.014 0.000 0.889 191 L HN 0.333 nan 8.230 nan 0.000 0.433 192 R N -0.701 119.781 120.500 -0.030 0.000 2.159 192 R HA -0.228 4.115 4.340 0.004 0.000 0.237 192 R C 2.024 178.302 176.300 -0.037 0.000 1.131 192 R CA 1.847 57.927 56.100 -0.033 0.000 0.982 192 R CB -0.454 29.834 30.300 -0.020 0.000 0.868 192 R HN 0.585 nan 8.270 nan 0.000 0.453 193 N N 0.288 118.969 118.700 -0.032 0.000 2.333 193 N HA -0.096 4.647 4.740 0.004 0.000 0.178 193 N C 1.167 176.646 175.510 -0.051 0.000 1.018 193 N CA 1.144 54.175 53.050 -0.032 0.000 0.882 193 N CB 0.074 38.550 38.487 -0.018 0.000 0.984 193 N HN 0.173 nan 8.380 nan 0.000 0.434 194 D N 0.216 120.575 120.400 -0.068 0.000 2.097 194 D HA -0.069 4.574 4.640 0.004 0.000 0.197 194 D C 1.946 178.130 176.300 -0.194 0.000 0.984 194 D CA 0.678 54.598 54.000 -0.133 0.000 0.826 194 D CB -0.156 40.560 40.800 -0.140 0.000 0.973 194 D HN 0.286 nan 8.370 nan 0.000 0.460 195 L N 0.584 121.718 121.223 -0.147 0.000 2.043 195 L HA -0.194 4.149 4.340 0.004 0.000 0.212 195 L C 2.670 179.490 176.870 -0.084 0.000 1.075 195 L CA 0.721 55.486 54.840 -0.126 0.000 0.752 195 L CB -0.388 41.615 42.059 -0.093 0.000 0.891 195 L HN 0.044 nan 8.230 nan 0.000 0.432 196 L N -0.394 120.790 121.223 -0.064 0.000 2.042 196 L HA -0.251 4.091 4.340 0.004 0.000 0.210 196 L C 2.456 179.296 176.870 -0.050 0.000 1.076 196 L CA 1.241 56.056 54.840 -0.043 0.000 0.749 196 L CB -0.472 41.567 42.059 -0.035 0.000 0.893 196 L HN 0.397 nan 8.230 nan 0.000 0.432 197 N N -0.128 118.532 118.700 -0.067 0.000 2.216 197 N HA -0.106 4.637 4.740 0.004 0.000 0.183 197 N C 1.908 177.374 175.510 -0.073 0.000 1.017 197 N CA 1.268 54.280 53.050 -0.063 0.000 0.861 197 N CB -0.045 38.409 38.487 -0.055 0.000 0.986 197 N HN 0.331 nan 8.380 nan 0.000 0.428 198 I N 1.198 121.703 120.570 -0.109 0.000 2.226 198 I HA -0.237 3.935 4.170 0.004 0.000 0.245 198 I C 2.123 178.229 176.117 -0.019 0.000 1.100 198 I CA 0.894 62.146 61.300 -0.081 0.000 1.374 198 I CB -0.143 37.772 38.000 -0.141 0.000 1.057 198 I HN 0.040 nan 8.210 nan 0.000 0.413 199 I N 0.303 120.875 120.570 0.003 0.000 2.090 199 I HA -0.313 3.859 4.170 0.004 0.000 0.236 199 I C 2.760 178.796 176.117 -0.135 0.000 1.064 199 I CA 1.356 62.694 61.300 0.062 0.000 1.324 199 I CB -0.390 37.665 38.000 0.091 0.000 1.044 199 I HN 0.148 nan 8.210 nan 0.000 0.399 200 R N 1.477 121.916 120.500 -0.102 0.000 2.139 200 R HA -0.194 4.148 4.340 0.004 0.000 0.243 200 R C 1.701 177.896 176.300 -0.176 0.000 1.145 200 R CA 1.723 57.744 56.100 -0.132 0.000 0.976 200 R CB -0.293 29.960 30.300 -0.077 0.000 0.866 200 R HN 0.431 nan 8.270 nan 0.000 0.449 201 E N 0.346 120.456 120.200 -0.150 0.000 2.479 201 E HA 0.052 4.405 4.350 0.004 0.000 0.193 201 E C -0.527 175.956 176.600 -0.195 0.000 1.049 201 E CA -0.036 56.284 56.400 -0.134 0.000 0.870 201 E CB 0.356 30.019 29.700 -0.062 0.000 0.944 201 E HN 0.213 nan 8.360 nan 0.000 0.492 202 K N 1.283 121.476 120.400 -0.345 0.000 3.156 202 K HA -0.205 4.117 4.320 0.004 0.000 0.266 202 K C -0.334 176.226 176.600 -0.068 0.000 0.966 202 K CA 0.224 56.214 56.287 -0.495 0.000 0.719 202 K CB -1.629 30.402 32.500 -0.781 0.000 1.333 202 K HN 0.067 nan 8.250 nan 0.000 0.468 203 N N 1.720 120.428 118.700 0.013 0.000 2.868 203 N HA 0.127 4.870 4.740 0.004 0.000 0.252 203 N C 0.808 176.398 175.510 0.133 0.000 1.130 203 N CA -0.334 52.761 53.050 0.075 0.000 1.026 203 N CB 0.237 38.773 38.487 0.082 0.000 1.335 203 N HN 0.280 nan 8.380 nan 0.000 0.516 204 L N 0.379 121.687 121.223 0.142 0.000 2.610 204 L HA 0.115 4.457 4.340 0.004 0.000 0.232 204 L C 1.659 178.597 176.870 0.114 0.000 1.149 204 L CA 0.353 55.272 54.840 0.133 0.000 0.872 204 L CB -0.339 41.792 42.059 0.121 0.000 0.992 204 L HN 0.392 nan 8.230 nan 0.000 0.447 205 A N -1.708 121.175 122.820 0.105 0.000 2.218 205 A HA -0.056 4.267 4.320 0.004 0.000 0.209 205 A C 1.053 178.685 177.584 0.080 0.000 1.168 205 A CA -0.054 52.029 52.037 0.075 0.000 0.804 205 A CB -0.491 18.538 19.000 0.049 0.000 0.834 205 A HN 0.348 nan 8.150 nan 0.000 0.482 206 H N 1.430 120.521 119.070 0.034 0.000 2.928 206 H HA 0.064 4.623 4.556 0.004 0.000 0.338 206 H C -1.566 173.784 175.328 0.037 0.000 1.047 206 H CA -1.038 55.028 56.048 0.030 0.000 1.435 206 H CB 1.223 31.001 29.762 0.027 0.000 1.428 206 H HN 0.103 nan 8.280 nan 0.000 0.590 207 P HA -0.156 nan 4.420 nan 0.000 0.221 207 P C 1.569 178.973 177.300 0.174 0.000 1.145 207 P CA 0.571 63.676 63.100 0.008 0.000 0.795 207 P CB 0.360 31.999 31.700 -0.101 0.000 0.775 208 V N 0.040 120.201 119.914 0.411 0.000 2.515 208 V HA -0.167 3.955 4.120 0.004 0.000 0.250 208 V C 2.483 178.695 176.094 0.196 0.000 1.058 208 V CA 1.353 63.813 62.300 0.267 0.000 1.064 208 V CB -0.724 31.204 31.823 0.175 0.000 0.675 208 V HN 0.006 nan 8.190 nan 0.000 0.461 209 I N -0.830 119.859 120.570 0.198 0.000 2.494 209 I HA -0.070 4.102 4.170 0.004 0.000 0.250 209 I C 2.405 178.624 176.117 0.170 0.000 1.112 209 I CA 1.135 62.521 61.300 0.144 0.000 1.438 209 I CB -1.262 36.807 38.000 0.116 0.000 1.111 209 I HN 0.339 nan 8.210 nan 0.000 0.431 210 Q N 0.627 120.514 119.800 0.145 0.000 2.291 210 Q HA -0.075 4.267 4.340 0.004 0.000 0.205 210 Q C 0.825 176.888 176.000 0.106 0.000 0.970 210 Q CA 0.797 56.665 55.803 0.108 0.000 0.876 210 Q CB 0.059 28.839 28.738 0.070 0.000 0.935 210 Q HN 0.507 nan 8.270 nan 0.000 0.455 211 N N -0.479 118.297 118.700 0.127 0.000 2.234 211 N HA 0.071 4.814 4.740 0.004 0.000 0.227 211 N C -1.082 174.501 175.510 0.123 0.000 1.151 211 N CA -0.041 53.068 53.050 0.099 0.000 0.865 211 N CB 0.446 38.977 38.487 0.073 0.000 1.066 211 N HN 0.055 nan 8.380 nan 0.000 0.515 212 F N 2.137 122.111 119.950 0.041 0.000 2.404 212 F HA 0.335 4.863 4.527 0.002 0.000 0.354 212 F C 0.123 175.956 175.800 0.055 0.000 1.122 212 F CA -0.869 57.153 58.000 0.037 0.000 1.080 212 F CB 1.068 40.079 39.000 0.018 0.000 1.131 212 F HN -0.211 nan 8.300 nan 0.000 0.471 213 S N 5.780 121.104 115.700 -0.625 0.000 2.478 213 S HA 0.221 4.693 4.470 0.004 0.000 0.312 213 S C 0.396 174.694 174.600 -0.503 0.000 1.094 213 S CA -0.544 57.450 58.200 -0.343 0.000 1.081 213 S CB 0.707 63.807 63.200 -0.167 0.000 1.007 213 S HN 0.786 nan 8.310 nan 0.000 0.475 214 Y N 3.585 123.750 120.300 -0.226 0.000 2.224 214 Y HA -0.075 4.477 4.550 0.003 0.000 0.289 214 Y C 2.257 178.170 175.900 0.023 0.000 1.146 214 Y CA 2.407 60.505 58.100 -0.003 0.000 1.182 214 Y CB -0.097 38.438 38.460 0.125 0.000 0.983 214 Y HN 0.910 nan 8.280 nan 0.000 0.524 215 E N -0.591 119.644 120.200 0.059 0.000 2.085 215 E HA -0.175 4.177 4.350 0.004 0.000 0.194 215 E C 2.043 178.605 176.600 -0.063 0.000 0.994 215 E CA 2.339 58.753 56.400 0.024 0.000 0.801 215 E CB -0.609 29.121 29.700 0.050 0.000 0.743 215 E HN 0.362 nan 8.360 nan 0.000 0.453 216 T N 0.208 114.696 114.554 -0.110 0.000 2.746 216 T HA -0.116 4.236 4.350 0.004 0.000 0.267 216 T C 1.410 176.029 174.700 -0.135 0.000 1.039 216 T CA 1.256 63.284 62.100 -0.120 0.000 1.142 216 T CB -0.554 68.226 68.868 -0.145 0.000 0.866 216 T HN 0.336 nan 8.240 nan 0.000 0.444 217 F N 1.909 121.641 119.950 -0.364 0.000 2.134 217 F HA -0.084 4.445 4.527 0.004 0.000 0.299 217 F C 2.357 178.007 175.800 -0.250 0.000 1.097 217 F CA 1.233 59.034 58.000 -0.331 0.000 1.264 217 F CB -0.490 38.248 39.000 -0.437 0.000 1.001 217 F HN 0.122 nan 8.300 nan 0.000 0.479 218 Q N -0.211 119.255 119.800 -0.558 0.000 2.020 218 Q HA -0.217 4.125 4.340 0.004 0.000 0.202 218 Q C 2.228 178.156 176.000 -0.120 0.000 0.982 218 Q CA 1.680 57.227 55.803 -0.427 0.000 0.838 218 Q CB -0.340 28.273 28.738 -0.209 0.000 0.899 218 Q HN 0.425 nan 8.270 nan 0.000 0.423 219 Q N 0.695 120.467 119.800 -0.048 0.000 2.170 219 Q HA -0.131 4.212 4.340 0.004 0.000 0.203 219 Q C 1.752 177.719 176.000 -0.055 0.000 0.976 219 Q CA 1.196 57.010 55.803 0.018 0.000 0.858 219 Q CB -0.088 28.652 28.738 0.003 0.000 0.907 219 Q HN 0.219 nan 8.270 nan 0.000 0.433 220 K N -0.237 120.086 120.400 -0.129 0.000 2.002 220 K HA -0.042 4.280 4.320 0.004 0.000 0.209 220 K C 2.061 178.592 176.600 -0.115 0.000 1.048 220 K CA 1.103 57.325 56.287 -0.107 0.000 0.930 220 K CB -0.017 32.417 32.500 -0.111 0.000 0.714 220 K HN 0.064 nan 8.250 nan 0.000 0.438 221 M N 0.444 119.878 119.600 -0.276 0.000 2.149 221 M HA -0.144 4.338 4.480 0.004 0.000 0.261 221 M C 2.169 178.407 176.300 -0.105 0.000 1.064 221 M CA 1.193 56.358 55.300 -0.225 0.000 1.102 221 M CB -0.886 31.406 32.600 -0.514 0.000 1.369 221 M HN 0.189 nan 8.290 nan 0.000 0.408 222 L N 0.335 121.456 121.223 -0.170 0.000 2.083 222 L HA -0.137 4.206 4.340 0.004 0.000 0.209 222 L C 2.426 179.236 176.870 -0.100 0.000 1.083 222 L CA 1.818 56.536 54.840 -0.205 0.000 0.752 222 L CB -0.551 41.409 42.059 -0.164 0.000 0.899 222 L HN 0.177 nan 8.230 nan 0.000 0.433 223 R N -1.590 118.885 120.500 -0.042 0.000 2.092 223 R HA -0.167 4.176 4.340 0.004 0.000 0.231 223 R C 2.199 178.498 176.300 -0.002 0.000 1.119 223 R CA 1.641 57.727 56.100 -0.024 0.000 0.970 223 R CB -0.552 29.744 30.300 -0.007 0.000 0.864 223 R HN 0.442 nan 8.270 nan 0.000 0.440 224 F N 1.574 121.478 119.950 -0.076 0.000 2.060 224 F HA -0.153 4.376 4.527 0.004 0.000 0.295 224 F C 1.832 177.651 175.800 0.031 0.000 1.120 224 F CA 1.436 59.422 58.000 -0.025 0.000 1.205 224 F CB -0.543 38.450 39.000 -0.011 0.000 0.986 224 F HN -0.141 nan 8.300 nan 0.000 0.470 225 L N 0.290 121.380 121.223 -0.222 0.000 2.013 225 L HA -0.245 4.097 4.340 0.004 0.000 0.212 225 L C 2.508 179.275 176.870 -0.172 0.000 1.073 225 L CA 1.963 56.644 54.840 -0.265 0.000 0.753 225 L CB -0.974 41.021 42.059 -0.108 0.000 0.890 225 L HN 0.243 nan 8.230 nan 0.000 0.432 226 E N -0.065 120.052 120.200 -0.138 0.000 2.118 226 E HA -0.230 4.122 4.350 0.004 0.000 0.195 226 E C 2.315 178.840 176.600 -0.125 0.000 0.992 226 E CA 1.590 57.934 56.400 -0.092 0.000 0.804 226 E CB -0.066 29.580 29.700 -0.090 0.000 0.741 226 E HN 0.553 nan 8.360 nan 0.000 0.458 227 S N 0.397 115.948 115.700 -0.248 0.000 2.419 227 S HA -0.162 4.310 4.470 0.004 0.000 0.233 227 S C 1.264 175.613 174.600 -0.417 0.000 1.016 227 S CA 0.880 58.873 58.200 -0.345 0.000 0.974 227 S CB -0.257 62.671 63.200 -0.453 0.000 0.786 227 S HN 0.317 nan 8.310 nan 0.000 0.492 228 H N 0.661 119.647 119.070 -0.139 0.000 2.640 228 H HA 0.539 5.097 4.556 0.003 0.000 0.312 228 H C 0.213 175.576 175.328 0.060 0.000 1.110 228 H CA -0.141 55.885 56.048 -0.037 0.000 1.098 228 H CB -0.182 29.531 29.762 -0.082 0.000 1.485 228 H HN 0.385 nan 8.280 nan 0.000 0.526 229 L N -0.745 120.522 121.223 0.074 0.000 2.225 229 L HA 0.273 4.615 4.340 0.004 0.000 0.257 229 L C -0.042 176.866 176.870 0.063 0.000 1.101 229 L CA -0.468 54.434 54.840 0.103 0.000 1.073 229 L CB 1.708 43.855 42.059 0.148 0.000 1.627 229 L HN 0.001 nan 8.230 nan 0.000 0.518 230 D N -0.958 119.493 120.400 0.085 0.000 2.908 230 D HA 0.020 4.662 4.640 0.004 0.000 0.361 230 D C -0.325 176.027 176.300 0.087 0.000 1.416 230 D CA -0.231 53.804 54.000 0.060 0.000 0.796 230 D CB 0.220 41.040 40.800 0.034 0.000 1.185 230 D HN 0.456 nan 8.370 nan 0.000 0.451 231 D N 0.672 121.134 120.400 0.104 0.000 2.937 231 D HA -0.134 4.508 4.640 0.004 0.000 0.218 231 D C 0.239 176.599 176.300 0.100 0.000 1.082 231 D CA 0.014 54.096 54.000 0.135 0.000 1.387 231 D CB -0.833 40.031 40.800 0.106 0.000 1.187 231 D HN 0.274 nan 8.370 nan 0.000 0.449 232 A N 0.966 123.824 122.820 0.064 0.000 2.580 232 A HA -0.057 4.265 4.320 0.004 0.000 0.244 232 A C 0.652 178.185 177.584 -0.084 0.000 1.045 232 A CA -0.069 51.964 52.037 -0.007 0.000 0.761 232 A CB -0.105 18.874 19.000 -0.035 0.000 0.962 232 A HN 0.521 nan 8.150 nan 0.000 0.512 233 E N 4.660 124.796 120.200 -0.107 0.000 1.858 233 E HA 0.136 4.488 4.350 0.004 0.000 0.267 233 E C -1.881 174.615 176.600 -0.173 0.000 1.215 233 E CA -1.880 54.387 56.400 -0.221 0.000 0.952 233 E CB 0.206 29.840 29.700 -0.110 0.000 1.058 233 E HN 0.541 nan 8.360 nan 0.000 0.407 234 P HA -0.199 nan 4.420 nan 0.000 0.264 234 P C 0.273 177.548 177.300 -0.042 0.000 1.173 234 P CA 0.637 63.647 63.100 -0.151 0.000 0.761 234 P CB 0.459 32.126 31.700 -0.056 0.000 0.794 235 Y N 0.675 120.836 120.300 -0.231 0.000 2.173 235 Y HA -0.269 4.283 4.550 0.004 0.000 0.282 235 Y C 2.342 178.085 175.900 -0.262 0.000 1.192 235 Y CA 0.331 58.219 58.100 -0.352 0.000 1.176 235 Y CB -0.471 37.543 38.460 -0.744 0.000 0.969 235 Y HN 0.177 nan 8.280 nan 0.000 0.519 236 L N -1.023 120.184 121.223 -0.026 0.000 2.093 236 L HA -0.191 4.151 4.340 0.004 0.000 0.208 236 L C 2.232 179.034 176.870 -0.113 0.000 1.085 236 L CA 1.189 55.951 54.840 -0.131 0.000 0.755 236 L CB -0.996 40.862 42.059 -0.336 0.000 0.904 236 L HN 0.223 nan 8.230 nan 0.000 0.435 237 L N -1.264 119.984 121.223 0.042 0.000 2.093 237 L HA -0.135 4.207 4.340 0.004 0.000 0.208 237 L C 2.296 179.168 176.870 0.004 0.000 1.085 237 L CA 1.809 56.701 54.840 0.087 0.000 0.755 237 L CB -0.801 41.325 42.059 0.111 0.000 0.904 237 L HN 0.222 nan 8.230 nan 0.000 0.435 238 T N -0.558 113.982 114.554 -0.022 0.000 2.821 238 T HA -0.119 4.233 4.350 0.004 0.000 0.267 238 T C 1.903 176.571 174.700 -0.054 0.000 1.046 238 T CA 1.465 63.543 62.100 -0.038 0.000 1.139 238 T CB -0.109 68.734 68.868 -0.043 0.000 0.871 238 T HN 0.189 nan 8.240 nan 0.000 0.454 239 M N 0.999 120.555 119.600 -0.072 0.000 2.200 239 M HA 0.127 4.609 4.480 0.004 0.000 0.265 239 M C 2.829 179.093 176.300 -0.060 0.000 1.066 239 M CA 1.026 56.278 55.300 -0.079 0.000 1.127 239 M CB -1.330 31.213 32.600 -0.095 0.000 1.379 239 M HN 0.293 nan 8.290 nan 0.000 0.420 240 A N 0.597 123.381 122.820 -0.061 0.000 1.902 240 A HA -0.190 4.133 4.320 0.004 0.000 0.217 240 A C 2.306 179.877 177.584 -0.021 0.000 1.181 240 A CA 1.749 53.759 52.037 -0.045 0.000 0.623 240 A CB -0.494 18.482 19.000 -0.039 0.000 0.818 240 A HN 0.446 nan 8.150 nan 0.000 0.443 241 K N -0.476 119.915 120.400 -0.014 0.000 1.984 241 K HA -0.085 4.237 4.320 0.004 0.000 0.209 241 K C 2.006 178.597 176.600 -0.017 0.000 1.046 241 K CA 1.239 57.522 56.287 -0.008 0.000 0.934 241 K CB -0.172 32.324 32.500 -0.006 0.000 0.717 241 K HN 0.213 nan 8.250 nan 0.000 0.438 242 K N 0.498 120.881 120.400 -0.027 0.000 2.589 242 K HA -0.123 4.199 4.320 0.004 0.000 0.195 242 K C 1.159 177.743 176.600 -0.026 0.000 1.042 242 K CA 0.955 57.223 56.287 -0.031 0.000 0.940 242 K CB 0.112 32.585 32.500 -0.044 0.000 0.776 242 K HN 0.201 nan 8.250 nan 0.000 0.487 243 A N -0.566 122.240 122.820 -0.023 0.000 2.211 243 A HA 0.187 4.509 4.320 0.004 0.000 0.208 243 A C 1.495 179.072 177.584 -0.012 0.000 1.250 243 A CA -0.252 51.774 52.037 -0.019 0.000 0.935 243 A CB 0.465 19.451 19.000 -0.023 0.000 0.982 243 A HN 0.186 nan 8.150 nan 0.000 0.490 244 L N -0.215 121.003 121.223 -0.008 0.000 2.664 244 L HA 0.187 4.529 4.340 0.004 0.000 0.233 244 L C 1.209 178.077 176.870 -0.002 0.000 1.113 244 L CA 0.113 54.952 54.840 -0.003 0.000 0.896 244 L CB -0.329 41.732 42.059 0.003 0.000 1.163 244 L HN 0.381 nan 8.230 nan 0.000 0.497 245 K N 0.000 120.397 120.400 -0.005 0.000 2.780 245 K HA 0.000 4.322 4.320 0.004 0.000 0.191 245 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 245 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543