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 1nbf_1_E DATA FIRST_RESID 208 DATA SEQUENCE KKHTGYVGLK NQGATCYMNS LLQTLFFTNQ LRKAVYMMPT EGDDSSKSVP DATA SEQUENCE LALQRVFYEL QHSDKPVGTK KLTKSFGWET LDSFMQHDVQ ELCRVLLDNV DATA SEQUENCE ENKMKGTCVE GTIPKLFRGK MVSYIQCKEV DYRSDRREDY YDIQLSIKGK DATA SEQUENCE KNIFESFVDY VAVEQLDGDN KYDAGEHGLQ EAEKGVKFLT LPPVLHLQLM DATA SEQUENCE RFMXXXXXXX NIKINDRFEF PEQLPLDEFL QKTDPKDPAN YILHAVLVHS DATA SEQUENCE GDNHGGHYVV YLNPKGDGKW CKFDDDVVSR CTKEEAIEHN YGGHDDDLSV DATA SEQUENCE RHCTNAYMLV YIRESKLSEV LQAVTDHDIP QQLVERLQEE KRIEAQK 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 208 K HA 0.000 nan 4.320 nan 0.000 0.191 208 K C 0.000 176.514 176.600 -0.143 0.000 0.988 208 K CA 0.000 56.236 56.287 -0.086 0.000 0.838 208 K CB 0.000 32.442 32.500 -0.096 0.000 1.064 209 K N 2.041 122.374 120.400 -0.111 0.000 2.313 209 K HA 0.598 4.919 4.320 0.002 0.000 0.235 209 K C -0.955 175.614 176.600 -0.052 0.000 1.035 209 K CA -0.704 55.533 56.287 -0.083 0.000 0.868 209 K CB 1.922 34.434 32.500 0.020 0.000 1.232 209 K HN 0.863 nan 8.250 nan 0.000 0.459 210 H N -2.094 116.977 119.070 0.001 0.000 3.064 210 H HA 0.389 4.946 4.556 0.002 0.000 0.352 210 H C -1.710 173.613 175.328 -0.008 0.000 1.260 210 H CA -1.154 54.896 56.048 0.003 0.000 1.160 210 H CB 2.282 32.051 29.762 0.013 0.000 1.879 210 H HN 0.722 nan 8.280 nan 0.000 0.544 211 T N 0.726 115.331 114.554 0.084 0.000 3.109 211 T HA 0.531 4.882 4.350 0.002 0.000 0.311 211 T C 0.046 174.721 174.700 -0.042 0.000 1.011 211 T CA 0.233 62.328 62.100 -0.008 0.000 1.026 211 T CB 0.718 69.590 68.868 0.006 0.000 1.047 211 T HN 1.460 nan 8.240 nan 0.000 0.448 212 G N 3.669 112.413 108.800 -0.093 0.000 2.467 212 G HA2 0.067 4.028 3.960 0.002 0.000 0.226 212 G HA3 0.067 4.028 3.960 0.002 0.000 0.226 212 G C -0.008 174.905 174.900 0.022 0.000 1.162 212 G CA -0.122 44.941 45.100 -0.062 0.000 0.838 212 G HN 1.077 nan 8.290 nan 0.000 0.498 213 Y N -2.470 117.811 120.300 -0.031 0.000 2.545 213 Y HA -0.199 4.352 4.550 0.002 0.000 0.300 213 Y C 0.951 176.839 175.900 -0.020 0.000 0.909 213 Y CA 1.268 59.373 58.100 0.009 0.000 1.256 213 Y CB -0.691 37.794 38.460 0.041 0.000 0.879 213 Y HN 1.336 nan 8.280 nan 0.000 0.711 214 V N -0.638 119.418 119.914 0.237 0.000 3.002 214 V HA 0.598 4.719 4.120 0.002 0.000 0.259 214 V C -0.421 175.732 176.094 0.098 0.000 1.748 214 V CA 0.103 62.461 62.300 0.097 0.000 0.954 214 V CB 1.465 33.312 31.823 0.040 0.000 1.323 214 V HN 1.305 nan 8.190 nan 0.000 0.458 215 G N 3.432 112.275 108.800 0.072 0.000 3.212 215 G HA2 0.777 4.738 3.960 0.002 0.000 0.188 215 G HA3 0.777 4.738 3.960 0.002 0.000 0.188 215 G C -1.486 173.449 174.900 0.058 0.000 1.254 215 G CA -0.628 44.533 45.100 0.102 0.000 0.957 215 G HN 0.739 nan 8.290 nan 0.000 0.596 216 L N -0.767 120.494 121.223 0.063 0.000 2.341 216 L HA 0.548 4.889 4.340 0.002 0.000 0.267 216 L C 0.944 177.835 176.870 0.034 0.000 1.022 216 L CA -0.684 54.181 54.840 0.042 0.000 0.844 216 L CB 1.280 43.363 42.059 0.040 0.000 1.436 216 L HN 0.534 nan 8.230 nan 0.000 0.483 217 K N 0.059 120.472 120.400 0.022 0.000 2.711 217 K HA 0.313 4.634 4.320 0.002 0.000 0.305 217 K C -0.044 176.562 176.600 0.010 0.000 0.974 217 K CA -0.463 55.834 56.287 0.017 0.000 1.394 217 K CB 0.109 32.615 32.500 0.010 0.000 1.670 217 K HN 0.417 nan 8.250 nan 0.000 0.748 218 N N 0.986 119.685 118.700 -0.000 0.000 2.622 218 N HA 0.004 4.745 4.740 0.002 0.000 0.293 218 N C -1.245 174.246 175.510 -0.031 0.000 1.788 218 N CA 0.085 53.130 53.050 -0.010 0.000 0.860 218 N CB 0.661 39.163 38.487 0.026 0.000 1.388 218 N HN 0.379 nan 8.380 nan 0.000 0.496 219 Q N 0.826 120.598 119.800 -0.045 0.000 2.388 219 Q HA 0.344 4.685 4.340 0.002 0.000 0.246 219 Q C 0.932 176.881 176.000 -0.084 0.000 1.246 219 Q CA 0.581 56.355 55.803 -0.049 0.000 0.895 219 Q CB 0.092 28.807 28.738 -0.037 0.000 1.510 219 Q HN 0.556 nan 8.270 nan 0.000 0.503 220 G N 1.852 110.611 108.800 -0.069 0.000 2.632 220 G HA2 -0.210 3.751 3.960 0.002 0.000 0.224 220 G HA3 -0.210 3.751 3.960 0.002 0.000 0.224 220 G C -0.456 174.362 174.900 -0.136 0.000 1.341 220 G CA -0.502 44.547 45.100 -0.086 0.000 0.880 220 G HN 0.745 nan 8.290 nan 0.000 0.566 221 A N -0.058 122.666 122.820 -0.160 0.000 3.175 221 A HA 0.664 4.985 4.320 0.002 0.000 0.289 221 A C 1.509 178.813 177.584 -0.466 0.000 1.429 221 A CA 1.214 53.128 52.037 -0.206 0.000 1.155 221 A CB -0.584 18.360 19.000 -0.093 0.000 1.169 221 A HN 2.136 nan 8.150 nan 0.000 0.574 222 T N -3.341 110.769 114.554 -0.739 0.000 3.088 222 T HA 0.026 4.377 4.350 0.002 0.000 0.259 222 T C 1.298 175.284 174.700 -1.190 0.000 1.122 222 T CA 0.747 61.888 62.100 -1.598 0.000 1.095 222 T CB -1.183 66.961 68.868 -1.207 0.000 0.930 222 T HN 0.886 nan 8.240 nan 0.000 0.508 223 C N 0.987 119.801 119.300 -0.810 0.000 1.976 223 C HA -0.306 4.155 4.460 0.002 0.000 0.111 223 C C 1.593 175.893 174.990 -1.150 0.000 0.830 223 C CA 0.926 59.285 59.018 -1.098 0.000 0.873 223 C CB -2.086 24.886 27.740 -1.280 0.000 3.215 223 C HN 0.804 nan 8.230 nan 0.000 1.057 224 Y N 1.522 121.281 120.300 -0.903 0.000 2.578 224 Y HA 0.290 4.841 4.550 0.002 0.000 0.297 224 Y C 2.197 178.091 175.900 -0.009 0.000 1.176 224 Y CA 1.196 59.127 58.100 -0.282 0.000 1.315 224 Y CB -0.815 37.622 38.460 -0.038 0.000 1.031 224 Y HN 0.626 nan 8.280 nan 0.000 0.524 225 M N 1.022 120.561 119.600 -0.101 0.000 2.117 225 M HA -0.228 4.253 4.480 0.002 0.000 0.262 225 M C 1.090 177.445 176.300 0.092 0.000 1.065 225 M CA 2.097 57.476 55.300 0.131 0.000 1.114 225 M CB -0.129 32.545 32.600 0.124 0.000 1.361 225 M HN 0.330 nan 8.290 nan 0.000 0.408 226 N N 0.012 118.716 118.700 0.007 0.000 2.142 226 N HA -0.081 4.660 4.740 0.002 0.000 0.186 226 N C 1.585 177.144 175.510 0.081 0.000 1.023 226 N CA 1.789 54.862 53.050 0.038 0.000 0.852 226 N CB -0.265 38.225 38.487 0.004 0.000 0.998 226 N HN 0.281 nan 8.380 nan 0.000 0.424 227 S N 0.345 116.115 115.700 0.116 0.000 2.419 227 S HA -0.024 4.447 4.470 0.002 0.000 0.233 227 S C 1.625 176.281 174.600 0.094 0.000 1.016 227 S CA 0.493 58.767 58.200 0.124 0.000 0.974 227 S CB -0.125 63.220 63.200 0.241 0.000 0.786 227 S HN 0.297 nan 8.310 nan 0.000 0.492 228 L N 1.088 122.393 121.223 0.137 0.000 2.202 228 L HA 0.185 4.526 4.340 0.002 0.000 0.205 228 L C 1.765 178.716 176.870 0.135 0.000 1.083 228 L CA 1.178 56.088 54.840 0.116 0.000 0.790 228 L CB -0.744 41.402 42.059 0.145 0.000 0.942 228 L HN 0.328 nan 8.230 nan 0.000 0.452 229 L N -0.285 121.025 121.223 0.146 0.000 2.083 229 L HA -0.217 4.124 4.340 0.002 0.000 0.209 229 L C 2.833 179.871 176.870 0.281 0.000 1.083 229 L CA 0.991 55.952 54.840 0.203 0.000 0.752 229 L CB -0.424 41.724 42.059 0.150 0.000 0.899 229 L HN 0.334 nan 8.230 nan 0.000 0.433 230 Q N -0.559 119.345 119.800 0.174 0.000 2.046 230 Q HA -0.151 4.189 4.340 0.002 0.000 0.200 230 Q C 2.248 178.401 176.000 0.254 0.000 0.975 230 Q CA 1.986 57.896 55.803 0.179 0.000 0.836 230 Q CB -0.696 27.961 28.738 -0.135 0.000 0.896 230 Q HN 0.465 nan 8.270 nan 0.000 0.428 231 T N 2.254 116.875 114.554 0.112 0.000 2.720 231 T HA -0.115 4.236 4.350 0.002 0.000 0.268 231 T C 2.080 176.930 174.700 0.249 0.000 1.037 231 T CA 1.001 63.180 62.100 0.133 0.000 1.144 231 T CB -0.248 68.664 68.868 0.074 0.000 0.864 231 T HN 0.164 nan 8.240 nan 0.000 0.444 232 L N -0.435 120.942 121.223 0.257 0.000 2.056 232 L HA 0.005 4.346 4.340 0.002 0.000 0.207 232 L C 2.284 179.193 176.870 0.065 0.000 1.078 232 L CA 1.271 56.259 54.840 0.247 0.000 0.749 232 L CB -0.554 41.722 42.059 0.362 0.000 0.901 232 L HN 0.206 nan 8.230 nan 0.000 0.433 233 F N 0.427 120.355 119.950 -0.037 0.000 2.134 233 F HA -0.216 4.312 4.527 0.002 0.000 0.299 233 F C 1.861 177.379 175.800 -0.471 0.000 1.097 233 F CA 1.436 59.148 58.000 -0.481 0.000 1.264 233 F CB -0.193 38.676 39.000 -0.219 0.000 1.001 233 F HN -0.108 nan 8.300 nan 0.000 0.479 234 F N -0.107 119.850 119.950 0.012 0.000 2.795 234 F HA 0.064 4.592 4.527 0.002 0.000 0.303 234 F C 1.306 177.085 175.800 -0.034 0.000 1.186 234 F CA 0.510 58.510 58.000 0.000 0.000 1.415 234 F CB -0.720 38.319 39.000 0.066 0.000 1.106 234 F HN -0.256 nan 8.300 nan 0.000 0.558 235 T N 0.222 114.760 114.554 -0.026 0.000 3.218 235 T HA 0.053 4.404 4.350 0.002 0.000 0.241 235 T C 1.076 175.653 174.700 -0.205 0.000 0.929 235 T CA -0.183 61.887 62.100 -0.051 0.000 0.979 235 T CB -0.574 68.355 68.868 0.102 0.000 1.129 235 T HN 0.127 nan 8.240 nan 0.000 0.559 236 N N 2.243 120.770 118.700 -0.288 0.000 2.165 236 N HA -0.340 4.401 4.740 0.002 0.000 0.175 236 N C 1.647 176.982 175.510 -0.292 0.000 0.833 236 N CA 2.017 54.855 53.050 -0.353 0.000 0.886 236 N CB -0.413 37.925 38.487 -0.247 0.000 1.015 236 N HN 0.545 nan 8.380 nan 0.000 0.938 237 Q N -0.397 119.288 119.800 -0.193 0.000 2.217 237 Q HA -0.191 4.150 4.340 0.002 0.000 0.209 237 Q C 1.892 177.809 176.000 -0.138 0.000 0.988 237 Q CA 1.470 57.186 55.803 -0.145 0.000 0.878 237 Q CB -0.185 28.486 28.738 -0.113 0.000 0.909 237 Q HN 0.442 nan 8.270 nan 0.000 0.424 238 L N 0.471 121.612 121.223 -0.136 0.000 2.179 238 L HA -0.055 4.286 4.340 0.002 0.000 0.208 238 L C 2.398 179.128 176.870 -0.234 0.000 1.096 238 L CA 1.511 56.294 54.840 -0.095 0.000 0.779 238 L CB -0.479 41.597 42.059 0.028 0.000 0.922 238 L HN 0.115 nan 8.230 nan 0.000 0.443 239 R N -0.109 120.104 120.500 -0.478 0.000 2.066 239 R HA -0.151 4.190 4.340 0.002 0.000 0.232 239 R C 2.178 178.026 176.300 -0.753 0.000 1.131 239 R CA 1.558 57.150 56.100 -0.847 0.000 0.955 239 R CB -0.095 29.459 30.300 -1.243 0.000 0.851 239 R HN 0.361 nan 8.270 nan 0.000 0.432 240 K N 0.074 120.188 120.400 -0.476 0.000 2.063 240 K HA -0.094 4.227 4.320 0.002 0.000 0.208 240 K C 2.087 178.614 176.600 -0.122 0.000 1.048 240 K CA 1.486 57.631 56.287 -0.237 0.000 0.928 240 K CB -0.162 32.267 32.500 -0.119 0.000 0.713 240 K HN 0.208 nan 8.250 nan 0.000 0.442 241 A N 1.024 123.770 122.820 -0.122 0.000 1.969 241 A HA -0.095 4.226 4.320 0.002 0.000 0.218 241 A C 2.343 179.921 177.584 -0.010 0.000 1.169 241 A CA 1.175 53.188 52.037 -0.040 0.000 0.635 241 A CB -0.498 18.483 19.000 -0.032 0.000 0.810 241 A HN 0.070 nan 8.150 nan 0.000 0.445 242 V N -1.292 118.585 119.914 -0.060 0.000 2.358 242 V HA -0.284 3.837 4.120 0.002 0.000 0.246 242 V C 2.265 178.449 176.094 0.149 0.000 1.047 242 V CA 1.756 64.081 62.300 0.042 0.000 1.035 242 V CB -1.075 30.839 31.823 0.152 0.000 0.658 242 V HN 0.739 nan 8.190 nan 0.000 0.452 243 Y N -1.464 118.911 120.300 0.125 0.000 2.352 243 Y HA -0.120 4.431 4.550 0.002 0.000 0.292 243 Y C 2.269 178.220 175.900 0.084 0.000 1.136 243 Y CA 0.332 58.505 58.100 0.121 0.000 1.227 243 Y CB -0.095 38.431 38.460 0.111 0.000 0.991 243 Y HN 0.204 nan 8.280 nan 0.000 0.545 244 M N 0.249 119.973 119.600 0.207 0.000 2.704 244 M HA 0.049 4.530 4.480 0.002 0.000 0.215 244 M C -0.292 176.064 176.300 0.094 0.000 1.156 244 M CA 0.875 56.251 55.300 0.126 0.000 1.002 244 M CB -1.038 31.613 32.600 0.085 0.000 1.781 244 M HN 0.198 nan 8.290 nan 0.000 0.486 245 M N 1.250 120.914 119.600 0.106 0.000 2.144 245 M HA 0.259 4.740 4.480 0.002 0.000 0.356 245 M C -1.870 174.467 176.300 0.062 0.000 1.217 245 M CA -1.500 53.843 55.300 0.073 0.000 1.087 245 M CB 0.805 33.447 32.600 0.070 0.000 1.609 245 M HN -0.208 nan 8.290 nan 0.000 0.467 246 P HA 0.013 nan 4.420 nan 0.000 0.244 246 P C 0.140 177.456 177.300 0.027 0.000 1.723 246 P CA 0.408 63.528 63.100 0.032 0.000 1.110 246 P CB -0.615 31.100 31.700 0.024 0.000 1.972 247 T N -2.685 111.888 114.554 0.032 0.000 3.258 247 T HA 0.180 4.531 4.350 0.002 0.000 0.263 247 T C 0.857 175.566 174.700 0.015 0.000 0.983 247 T CA -0.318 61.796 62.100 0.023 0.000 0.907 247 T CB -0.338 68.549 68.868 0.030 0.000 1.096 247 T HN 0.190 nan 8.240 nan 0.000 0.556 248 E N 1.015 121.223 120.200 0.013 0.000 2.318 248 E HA 0.129 4.480 4.350 0.002 0.000 0.193 248 E C 1.524 178.125 176.600 0.002 0.000 0.998 248 E CA 0.276 56.679 56.400 0.007 0.000 0.859 248 E CB 0.113 29.819 29.700 0.009 0.000 0.812 248 E HN 0.600 nan 8.360 nan 0.000 0.492 249 G N 1.606 110.407 108.800 0.003 0.000 4.331 249 G HA2 0.129 4.090 3.960 0.002 0.000 0.299 249 G HA3 0.129 4.090 3.960 0.002 0.000 0.299 249 G C -0.987 173.913 174.900 -0.001 0.000 1.158 249 G CA -0.433 44.667 45.100 0.000 0.000 0.916 249 G HN -0.066 nan 8.290 nan 0.000 0.553 250 D N 0.015 120.414 120.400 -0.001 0.000 2.163 250 D HA 0.281 4.922 4.640 0.002 0.000 0.248 250 D C -0.424 175.873 176.300 -0.006 0.000 1.035 250 D CA -0.396 53.602 54.000 -0.002 0.000 0.872 250 D CB 1.927 42.727 40.800 0.000 0.000 1.183 250 D HN 0.047 nan 8.370 nan 0.000 0.445 251 D N 0.626 121.022 120.400 -0.006 0.000 2.357 251 D HA -0.038 4.603 4.640 0.002 0.000 0.265 251 D C -0.204 176.089 176.300 -0.011 0.000 1.334 251 D CA 0.116 54.111 54.000 -0.008 0.000 0.984 251 D CB 0.087 40.882 40.800 -0.008 0.000 1.077 251 D HN 0.075 nan 8.370 nan 0.000 0.514 252 S N 3.277 118.969 115.700 -0.013 0.000 3.399 252 S HA 0.105 4.576 4.470 0.002 0.000 0.267 252 S C 0.727 175.317 174.600 -0.018 0.000 1.088 252 S CA 0.695 58.885 58.200 -0.016 0.000 1.306 252 S CB -0.711 62.477 63.200 -0.019 0.000 1.601 252 S HN 0.536 nan 8.310 nan 0.000 0.558 253 S N 2.969 118.658 115.700 -0.018 0.000 6.297 253 S HA 0.073 4.544 4.470 0.002 0.000 0.089 253 S C 0.722 175.307 174.600 -0.025 0.000 1.226 253 S CA -0.092 58.095 58.200 -0.023 0.000 1.326 253 S CB -0.810 62.377 63.200 -0.021 0.000 1.661 253 S HN 0.606 nan 8.310 nan 0.000 0.504 254 K N 1.544 121.933 120.400 -0.018 0.000 2.404 254 K HA 0.308 4.629 4.320 0.002 0.000 0.194 254 K C 0.224 176.819 176.600 -0.008 0.000 1.023 254 K CA 0.311 56.590 56.287 -0.015 0.000 1.094 254 K CB 0.554 33.048 32.500 -0.010 0.000 0.841 254 K HN 0.210 nan 8.250 nan 0.000 0.523 255 S N 1.358 117.053 115.700 -0.008 0.000 2.416 255 S HA 0.091 4.562 4.470 0.002 0.000 0.302 255 S C 1.286 175.884 174.600 -0.003 0.000 1.120 255 S CA -0.619 57.578 58.200 -0.005 0.000 1.067 255 S CB 0.394 63.591 63.200 -0.005 0.000 1.057 255 S HN -0.013 nan 8.310 nan 0.000 0.518 256 V N 8.134 128.047 119.914 -0.001 0.000 2.270 256 V HA -0.047 4.074 4.120 0.002 0.000 0.245 256 V C -0.723 175.357 176.094 -0.024 0.000 1.043 256 V CA 1.400 63.700 62.300 0.001 0.000 1.014 256 V CB -1.569 30.247 31.823 -0.012 0.000 0.645 256 V HN 0.602 nan 8.190 nan 0.000 0.447 257 P HA -0.144 nan 4.420 nan 0.000 0.219 257 P C 1.911 179.214 177.300 0.006 0.000 1.146 257 P CA 1.180 64.272 63.100 -0.013 0.000 0.808 257 P CB -0.006 31.694 31.700 0.001 0.000 0.779 258 L N -0.729 120.497 121.223 0.005 0.000 2.095 258 L HA 0.043 4.384 4.340 0.002 0.000 0.204 258 L C 1.995 178.867 176.870 0.003 0.000 1.080 258 L CA 1.982 56.830 54.840 0.013 0.000 0.759 258 L CB -1.561 40.500 42.059 0.004 0.000 0.914 258 L HN -0.074 nan 8.230 nan 0.000 0.439 259 A N 0.053 122.866 122.820 -0.011 0.000 1.877 259 A HA -0.235 4.086 4.320 0.002 0.000 0.216 259 A C 2.197 179.753 177.584 -0.047 0.000 1.186 259 A CA 1.844 53.871 52.037 -0.017 0.000 0.620 259 A CB -0.830 18.167 19.000 -0.006 0.000 0.822 259 A HN 0.444 nan 8.150 nan 0.000 0.443 260 L N -0.239 120.924 121.223 -0.100 0.000 2.056 260 L HA -0.155 4.186 4.340 0.002 0.000 0.207 260 L C 2.428 179.131 176.870 -0.279 0.000 1.078 260 L CA 2.140 56.812 54.840 -0.279 0.000 0.749 260 L CB -0.701 41.150 42.059 -0.346 0.000 0.901 260 L HN 0.493 nan 8.230 nan 0.000 0.433 261 Q N -0.868 118.909 119.800 -0.038 0.000 2.234 261 Q HA -0.254 4.087 4.340 0.002 0.000 0.206 261 Q C 2.335 178.492 176.000 0.261 0.000 0.980 261 Q CA 1.593 57.519 55.803 0.205 0.000 0.869 261 Q CB -0.163 28.708 28.738 0.222 0.000 0.912 261 Q HN 0.490 nan 8.270 nan 0.000 0.436 262 R N -0.017 120.553 120.500 0.116 0.000 2.073 262 R HA -0.103 4.238 4.340 0.002 0.000 0.229 262 R C 2.076 178.486 176.300 0.184 0.000 1.120 262 R CA 1.023 57.194 56.100 0.120 0.000 0.967 262 R CB 0.039 30.360 30.300 0.036 0.000 0.862 262 R HN 0.092 nan 8.270 nan 0.000 0.436 263 V N 0.795 120.760 119.914 0.085 0.000 2.307 263 V HA -0.221 3.900 4.120 0.002 0.000 0.245 263 V C 2.098 178.366 176.094 0.290 0.000 1.045 263 V CA 1.572 63.926 62.300 0.090 0.000 1.024 263 V CB -0.590 31.194 31.823 -0.064 0.000 0.651 263 V HN 0.215 nan 8.190 nan 0.000 0.449 264 F N -0.746 119.414 119.950 0.351 0.000 2.234 264 F HA -0.101 4.427 4.527 0.002 0.000 0.299 264 F C 2.280 178.472 175.800 0.654 0.000 1.087 264 F CA 0.851 59.190 58.000 0.565 0.000 1.340 264 F CB -1.215 38.028 39.000 0.403 0.000 1.031 264 F HN 0.207 nan 8.300 nan 0.000 0.500 265 Y N 1.174 121.843 120.300 0.615 0.000 2.163 265 Y HA -0.188 4.363 4.550 0.002 0.000 0.288 265 Y C 2.394 178.526 175.900 0.386 0.000 1.136 265 Y CA 1.761 60.130 58.100 0.449 0.000 1.147 265 Y CB -0.296 38.312 38.460 0.246 0.000 0.987 265 Y HN -0.071 nan 8.280 nan 0.000 0.509 266 E N 0.577 121.066 120.200 0.483 0.000 2.021 266 E HA -0.254 4.097 4.350 0.002 0.000 0.200 266 E C 2.363 179.035 176.600 0.120 0.000 1.015 266 E CA 1.825 58.404 56.400 0.298 0.000 0.824 266 E CB -0.889 28.933 29.700 0.204 0.000 0.762 266 E HN 0.531 nan 8.360 nan 0.000 0.454 267 L N 0.542 121.761 121.223 -0.008 0.000 2.034 267 L HA -0.269 4.072 4.340 0.002 0.000 0.217 267 L C 2.681 179.402 176.870 -0.250 0.000 1.077 267 L CA 1.709 56.362 54.840 -0.312 0.000 0.769 267 L CB -0.487 40.972 42.059 -1.000 0.000 0.890 267 L HN 0.216 nan 8.230 nan 0.000 0.435 268 Q N -1.789 117.983 119.800 -0.048 0.000 2.415 268 Q HA -0.083 4.257 4.340 0.002 0.000 0.206 268 Q C 1.148 176.885 176.000 -0.438 0.000 0.946 268 Q CA 0.346 56.122 55.803 -0.046 0.000 0.951 268 Q CB 0.312 29.125 28.738 0.124 0.000 1.026 268 Q HN 0.593 nan 8.270 nan 0.000 0.510 269 H N -1.944 117.079 119.070 -0.078 0.000 1.855 269 H HA 0.095 4.652 4.556 0.002 0.000 0.178 269 H C 0.500 175.842 175.328 0.025 0.000 0.923 269 H CA 0.766 56.768 56.048 -0.078 0.000 0.993 269 H CB -0.087 29.519 29.762 -0.260 0.000 1.078 269 H HN 0.191 nan 8.280 nan 0.000 0.349 270 S N 2.307 118.112 115.700 0.175 0.000 2.562 270 S HA 0.028 4.499 4.470 0.002 0.000 0.281 270 S C 0.334 174.979 174.600 0.076 0.000 1.333 270 S CA -0.182 58.099 58.200 0.135 0.000 1.052 270 S CB 1.052 64.328 63.200 0.127 0.000 0.884 270 S HN 0.130 nan 8.310 nan 0.000 0.506 271 D N 0.896 121.350 120.400 0.090 0.000 2.360 271 D HA 0.192 4.833 4.640 0.002 0.000 0.210 271 D C 0.219 176.549 176.300 0.050 0.000 1.047 271 D CA 0.484 54.519 54.000 0.059 0.000 0.854 271 D CB 0.191 41.055 40.800 0.106 0.000 0.936 271 D HN 0.542 nan 8.370 nan 0.000 0.514 272 K N 0.849 121.283 120.400 0.057 0.000 2.156 272 K HA 0.382 4.703 4.320 0.002 0.000 0.250 272 K C -2.610 174.015 176.600 0.042 0.000 0.955 272 K CA -2.230 54.085 56.287 0.047 0.000 0.855 272 K CB 1.601 34.130 32.500 0.049 0.000 1.101 272 K HN -0.267 nan 8.250 nan 0.000 0.434 273 P HA -0.097 nan 4.420 nan 0.000 0.263 273 P C -0.984 176.337 177.300 0.036 0.000 1.175 273 P CA -0.073 63.046 63.100 0.033 0.000 0.761 273 P CB 0.442 32.159 31.700 0.029 0.000 0.794 274 V N 3.213 123.147 119.914 0.034 0.000 2.686 274 V HA 0.543 4.664 4.120 0.002 0.000 0.295 274 V C 1.065 177.179 176.094 0.033 0.000 1.057 274 V CA -0.008 62.316 62.300 0.040 0.000 1.012 274 V CB 1.225 33.070 31.823 0.037 0.000 1.006 274 V HN 0.725 nan 8.190 nan 0.000 0.477 275 G N 1.055 109.876 108.800 0.034 0.000 2.417 275 G HA2 0.545 4.506 3.960 0.002 0.000 0.334 275 G HA3 0.545 4.506 3.960 0.002 0.000 0.334 275 G C 0.313 175.226 174.900 0.022 0.000 1.150 275 G CA 0.208 45.321 45.100 0.022 0.000 0.923 275 G HN 0.837 nan 8.290 nan 0.000 0.485 276 T N -1.687 112.876 114.554 0.014 0.000 3.200 276 T HA 0.160 4.511 4.350 0.002 0.000 0.284 276 T C 1.507 176.212 174.700 0.009 0.000 1.009 276 T CA -0.255 61.858 62.100 0.021 0.000 0.907 276 T CB 0.440 69.330 68.868 0.037 0.000 1.120 276 T HN 0.378 nan 8.240 nan 0.000 0.534 277 K N 2.159 122.558 120.400 -0.002 0.000 2.103 277 K HA 0.044 4.365 4.320 0.002 0.000 0.207 277 K C 1.919 178.501 176.600 -0.029 0.000 1.048 277 K CA 1.365 57.644 56.287 -0.013 0.000 0.930 277 K CB -0.227 32.266 32.500 -0.011 0.000 0.716 277 K HN 0.160 nan 8.250 nan 0.000 0.444 278 K N -0.031 120.355 120.400 -0.024 0.000 2.296 278 K HA 0.133 4.454 4.320 0.002 0.000 0.200 278 K C 1.771 178.338 176.600 -0.055 0.000 1.048 278 K CA 0.518 56.783 56.287 -0.036 0.000 0.966 278 K CB -0.043 32.444 32.500 -0.021 0.000 0.754 278 K HN 0.148 nan 8.250 nan 0.000 0.466 279 L N 0.350 121.551 121.223 -0.037 0.000 2.044 279 L HA -0.172 4.169 4.340 0.002 0.000 0.205 279 L C 2.124 178.812 176.870 -0.303 0.000 1.075 279 L CA 1.758 56.591 54.840 -0.012 0.000 0.747 279 L CB -0.673 41.459 42.059 0.121 0.000 0.903 279 L HN 0.385 nan 8.230 nan 0.000 0.435 280 T N -2.531 111.856 114.554 -0.278 0.000 2.635 280 T HA -0.301 4.050 4.350 0.002 0.000 0.267 280 T C 1.865 176.258 174.700 -0.512 0.000 1.040 280 T CA 1.407 63.239 62.100 -0.447 0.000 1.156 280 T CB -0.370 68.460 68.868 -0.063 0.000 0.863 280 T HN 0.212 nan 8.240 nan 0.000 0.430 281 K N 0.800 121.044 120.400 -0.259 0.000 2.020 281 K HA -0.137 4.184 4.320 0.002 0.000 0.212 281 K C 2.818 179.291 176.600 -0.212 0.000 1.050 281 K CA 1.466 57.645 56.287 -0.179 0.000 0.929 281 K CB -0.603 31.838 32.500 -0.099 0.000 0.714 281 K HN 0.416 nan 8.250 nan 0.000 0.443 282 S N 1.127 116.701 115.700 -0.210 0.000 2.434 282 S HA -0.228 4.243 4.470 0.002 0.000 0.240 282 S C 1.685 176.235 174.600 -0.082 0.000 1.052 282 S CA 2.288 60.422 58.200 -0.109 0.000 1.198 282 S CB -0.445 62.749 63.200 -0.009 0.000 1.124 282 S HN 0.375 nan 8.310 nan 0.000 0.426 283 F N 0.142 120.007 119.950 -0.142 0.000 2.773 283 F HA 0.562 5.090 4.527 0.002 0.000 0.304 283 F C 1.623 177.377 175.800 -0.076 0.000 1.129 283 F CA 0.222 58.108 58.000 -0.189 0.000 1.378 283 F CB -0.766 37.987 39.000 -0.411 0.000 1.095 283 F HN 0.437 nan 8.300 nan 0.000 0.565 284 G N -0.772 107.916 108.800 -0.187 0.000 2.241 284 G HA2 -0.308 3.653 3.960 0.002 0.000 0.244 284 G HA3 -0.308 3.653 3.960 0.002 0.000 0.244 284 G C 0.045 174.999 174.900 0.090 0.000 0.998 284 G CA -0.093 45.005 45.100 -0.004 0.000 0.621 284 G HN 0.289 nan 8.290 nan 0.000 0.519 285 W N 2.763 123.842 121.300 -0.367 0.000 1.160 285 W HA 0.561 5.222 4.660 0.002 0.000 0.525 285 W C 1.152 177.574 176.519 -0.162 0.000 0.583 285 W CA 0.230 57.401 57.345 -0.290 0.000 2.494 285 W CB -0.904 28.258 29.460 -0.498 0.000 1.262 285 W HN 0.495 nan 8.180 nan 0.000 0.206 286 E N -0.687 119.559 120.200 0.076 0.000 2.460 286 E HA -0.023 4.328 4.350 0.002 0.000 0.200 286 E C 1.431 178.071 176.600 0.067 0.000 1.011 286 E CA 0.193 56.628 56.400 0.057 0.000 0.912 286 E CB 0.292 29.993 29.700 0.001 0.000 0.953 286 E HN 0.103 nan 8.360 nan 0.000 0.494 287 T N -0.983 113.604 114.554 0.055 0.000 2.813 287 T HA 0.124 4.475 4.350 0.002 0.000 0.297 287 T C 1.561 176.296 174.700 0.059 0.000 1.036 287 T CA -0.600 61.518 62.100 0.029 0.000 1.044 287 T CB 0.960 69.820 68.868 -0.013 0.000 0.993 287 T HN 0.145 nan 8.240 nan 0.000 0.535 288 L N -0.048 121.194 121.223 0.031 0.000 1.961 288 L HA 0.065 4.406 4.340 0.002 0.000 0.210 288 L C 1.432 178.327 176.870 0.043 0.000 1.072 288 L CA 1.660 56.521 54.840 0.035 0.000 0.749 288 L CB -1.049 41.017 42.059 0.011 0.000 0.889 288 L HN 0.720 nan 8.230 nan 0.000 0.432 289 D N 0.262 120.664 120.400 0.003 0.000 2.881 289 D HA 0.017 4.658 4.640 0.002 0.000 0.240 289 D C 1.414 177.663 176.300 -0.085 0.000 1.249 289 D CA 0.394 54.381 54.000 -0.021 0.000 0.839 289 D CB 0.225 41.002 40.800 -0.038 0.000 1.042 289 D HN 0.559 nan 8.370 nan 0.000 0.475 290 S N -0.785 114.873 115.700 -0.071 0.000 2.388 290 S HA -0.052 4.419 4.470 0.002 0.000 0.223 290 S C 1.604 175.910 174.600 -0.491 0.000 1.034 290 S CA 0.064 58.074 58.200 -0.317 0.000 0.963 290 S CB -0.710 62.294 63.200 -0.326 0.000 0.827 290 S HN 0.195 nan 8.310 nan 0.000 0.481 291 F N 3.302 123.104 119.950 -0.247 0.000 2.128 291 F HA 0.163 4.691 4.527 0.002 0.000 0.295 291 F C 2.530 178.246 175.800 -0.140 0.000 1.100 291 F CA 0.961 58.858 58.000 -0.172 0.000 1.260 291 F CB -0.579 38.292 39.000 -0.215 0.000 1.009 291 F HN 0.195 nan 8.300 nan 0.000 0.476 292 M N -0.279 119.343 119.600 0.036 0.000 2.740 292 M HA 0.006 4.487 4.480 0.002 0.000 0.230 292 M C 0.779 177.028 176.300 -0.085 0.000 1.100 292 M CA 1.102 56.400 55.300 -0.003 0.000 1.047 292 M CB -0.719 31.881 32.600 -0.000 0.000 1.652 292 M HN 0.202 nan 8.290 nan 0.000 0.528 293 Q N -0.107 119.563 119.800 -0.217 0.000 2.281 293 Q HA 0.258 4.599 4.340 0.002 0.000 0.215 293 Q C -0.258 175.333 176.000 -0.682 0.000 0.867 293 Q CA 0.420 55.965 55.803 -0.430 0.000 0.940 293 Q CB 0.566 28.976 28.738 -0.547 0.000 1.111 293 Q HN 0.581 nan 8.270 nan 0.000 0.513 294 H N -1.171 117.795 119.070 -0.174 0.000 3.048 294 H HA 0.412 4.969 4.556 0.002 0.000 0.296 294 H C -0.993 174.367 175.328 0.053 0.000 1.508 294 H CA -0.521 55.479 56.048 -0.079 0.000 1.250 294 H CB 1.439 31.107 29.762 -0.157 0.000 1.896 294 H HN 0.108 nan 8.280 nan 0.000 0.604 295 D N -1.097 119.370 120.400 0.111 0.000 2.559 295 D HA 0.182 4.823 4.640 0.002 0.000 0.250 295 D C 1.180 177.115 176.300 -0.608 0.000 1.135 295 D CA -0.685 53.114 54.000 -0.335 0.000 0.955 295 D CB 0.721 41.386 40.800 -0.226 0.000 1.442 295 D HN 0.213 nan 8.370 nan 0.000 0.471 296 V N -1.001 118.327 119.914 -0.976 0.000 2.370 296 V HA -0.365 3.756 4.120 0.002 0.000 0.252 296 V C 2.105 178.069 176.094 -0.216 0.000 1.068 296 V CA 2.062 64.019 62.300 -0.570 0.000 1.061 296 V CB -1.579 30.108 31.823 -0.227 0.000 0.656 296 V HN 0.572 nan 8.190 nan 0.000 0.455 297 Q N 0.594 120.307 119.800 -0.147 0.000 2.030 297 Q HA -0.241 4.100 4.340 0.002 0.000 0.204 297 Q C 2.375 178.348 176.000 -0.046 0.000 0.986 297 Q CA 2.280 58.052 55.803 -0.053 0.000 0.843 297 Q CB -0.346 28.381 28.738 -0.018 0.000 0.904 297 Q HN 0.760 nan 8.270 nan 0.000 0.420 298 E N 0.582 120.768 120.200 -0.023 0.000 2.150 298 E HA -0.117 4.234 4.350 0.002 0.000 0.193 298 E C 2.043 178.588 176.600 -0.091 0.000 0.985 298 E CA 0.497 56.896 56.400 -0.000 0.000 0.814 298 E CB -0.049 29.721 29.700 0.117 0.000 0.752 298 E HN 0.300 nan 8.360 nan 0.000 0.466 299 L N 0.601 121.770 121.223 -0.089 0.000 2.027 299 L HA -0.167 4.174 4.340 0.002 0.000 0.206 299 L C 2.561 179.221 176.870 -0.351 0.000 1.074 299 L CA 1.051 55.688 54.840 -0.338 0.000 0.745 299 L CB -0.246 41.765 42.059 -0.080 0.000 0.898 299 L HN 0.328 nan 8.230 nan 0.000 0.433 300 C N 0.340 119.524 119.300 -0.195 0.000 2.419 300 C HA -0.141 4.320 4.460 0.002 0.000 0.281 300 C C 2.883 177.741 174.990 -0.220 0.000 1.336 300 C CA 0.744 59.660 59.018 -0.171 0.000 1.770 300 C CB -0.966 26.736 27.740 -0.063 0.000 1.929 300 C HN 0.452 nan 8.230 nan 0.000 0.509 301 R N -0.156 120.219 120.500 -0.208 0.000 2.062 301 R HA -0.057 4.284 4.340 0.002 0.000 0.229 301 R C 2.145 178.285 176.300 -0.267 0.000 1.128 301 R CA 1.702 57.667 56.100 -0.225 0.000 0.960 301 R CB -0.440 29.761 30.300 -0.166 0.000 0.855 301 R HN 0.462 nan 8.270 nan 0.000 0.432 302 V N 1.925 121.648 119.914 -0.317 0.000 2.287 302 V HA -0.260 3.861 4.120 0.002 0.000 0.248 302 V C 2.377 178.249 176.094 -0.371 0.000 1.053 302 V CA 1.781 63.863 62.300 -0.364 0.000 1.027 302 V CB -0.580 30.912 31.823 -0.551 0.000 0.646 302 V HN 0.278 nan 8.190 nan 0.000 0.447 303 L N -0.653 120.307 121.223 -0.439 0.000 2.012 303 L HA -0.195 4.146 4.340 0.002 0.000 0.210 303 L C 2.430 179.156 176.870 -0.241 0.000 1.073 303 L CA 1.606 56.235 54.840 -0.353 0.000 0.748 303 L CB -0.632 41.223 42.059 -0.340 0.000 0.891 303 L HN 0.301 nan 8.230 nan 0.000 0.431 304 L N -0.830 120.244 121.223 -0.248 0.000 2.217 304 L HA -0.136 4.205 4.340 0.002 0.000 0.211 304 L C 2.196 178.948 176.870 -0.197 0.000 1.107 304 L CA 0.665 55.369 54.840 -0.226 0.000 0.783 304 L CB -0.552 41.326 42.059 -0.301 0.000 0.919 304 L HN 0.291 nan 8.230 nan 0.000 0.442 305 D N 0.504 120.778 120.400 -0.209 0.000 2.084 305 D HA -0.150 4.490 4.640 0.002 0.000 0.196 305 D C 1.784 178.010 176.300 -0.123 0.000 0.985 305 D CA 1.301 55.198 54.000 -0.172 0.000 0.826 305 D CB -0.196 40.502 40.800 -0.170 0.000 0.978 305 D HN 0.280 nan 8.370 nan 0.000 0.456 306 N N 0.023 118.648 118.700 -0.125 0.000 2.289 306 N HA -0.097 4.644 4.740 0.002 0.000 0.184 306 N C 1.810 177.280 175.510 -0.068 0.000 1.016 306 N CA 0.316 53.314 53.050 -0.088 0.000 0.872 306 N CB 0.042 38.475 38.487 -0.090 0.000 0.973 306 N HN 0.003 nan 8.380 nan 0.000 0.433 307 V N 0.627 120.494 119.914 -0.079 0.000 2.256 307 V HA -0.149 3.972 4.120 0.002 0.000 0.240 307 V C 2.227 178.301 176.094 -0.034 0.000 1.036 307 V CA 1.460 63.731 62.300 -0.048 0.000 1.008 307 V CB -0.535 31.259 31.823 -0.049 0.000 0.648 307 V HN 0.344 nan 8.190 nan 0.000 0.453 308 E N 0.661 120.833 120.200 -0.047 0.000 2.021 308 E HA -0.342 4.009 4.350 0.002 0.000 0.200 308 E C 2.162 178.749 176.600 -0.021 0.000 1.015 308 E CA 2.159 58.544 56.400 -0.026 0.000 0.824 308 E CB -0.444 29.235 29.700 -0.035 0.000 0.762 308 E HN 0.639 nan 8.360 nan 0.000 0.454 309 N N -0.079 118.599 118.700 -0.036 0.000 2.069 309 N HA -0.246 4.495 4.740 0.002 0.000 0.196 309 N C 2.025 177.525 175.510 -0.016 0.000 1.024 309 N CA 1.337 54.370 53.050 -0.028 0.000 0.869 309 N CB -0.045 38.419 38.487 -0.040 0.000 1.035 309 N HN 0.007 nan 8.380 nan 0.000 0.434 310 K N 0.716 121.106 120.400 -0.017 0.000 2.288 310 K HA -0.039 4.282 4.320 0.002 0.000 0.201 310 K C 1.695 178.297 176.600 0.004 0.000 1.048 310 K CA 0.780 57.063 56.287 -0.006 0.000 0.956 310 K CB -0.032 32.464 32.500 -0.006 0.000 0.746 310 K HN 0.405 nan 8.250 nan 0.000 0.461 311 M N 0.636 120.238 119.600 0.004 0.000 2.558 311 M HA -0.004 4.477 4.480 0.002 0.000 0.255 311 M C 0.287 176.593 176.300 0.011 0.000 1.113 311 M CA 0.559 55.866 55.300 0.012 0.000 1.097 311 M CB 0.090 32.698 32.600 0.014 0.000 1.426 311 M HN -0.205 nan 8.290 nan 0.000 0.488 312 K N 1.275 121.679 120.400 0.007 0.000 2.451 312 K HA 0.164 4.485 4.320 0.002 0.000 0.280 312 K C 1.072 177.678 176.600 0.009 0.000 1.020 312 K CA 0.701 56.992 56.287 0.008 0.000 1.008 312 K CB 0.157 32.660 32.500 0.005 0.000 0.917 312 K HN 0.427 nan 8.250 nan 0.000 0.478 313 G N 1.586 110.391 108.800 0.009 0.000 2.176 313 G HA2 -0.296 3.665 3.960 0.002 0.000 0.253 313 G HA3 -0.296 3.665 3.960 0.002 0.000 0.253 313 G C 0.359 175.266 174.900 0.011 0.000 0.979 313 G CA 0.658 45.763 45.100 0.009 0.000 0.641 313 G HN 0.743 nan 8.290 nan 0.000 0.530 314 T N -3.236 111.326 114.554 0.013 0.000 2.797 314 T HA 0.533 4.884 4.350 0.002 0.000 0.267 314 T C 1.987 176.696 174.700 0.015 0.000 0.986 314 T CA 0.847 62.956 62.100 0.016 0.000 0.999 314 T CB 1.116 69.996 68.868 0.020 0.000 1.508 314 T HN 1.127 nan 8.240 nan 0.000 0.595 315 C N -0.478 118.832 119.300 0.017 0.000 2.634 315 C HA 0.481 4.942 4.460 0.002 0.000 0.268 315 C C 2.164 177.163 174.990 0.015 0.000 1.322 315 C CA 0.215 59.242 59.018 0.015 0.000 1.737 315 C CB -1.232 26.518 27.740 0.017 0.000 1.976 315 C HN 0.604 nan 8.230 nan 0.000 0.547 316 V N 1.328 121.253 119.914 0.018 0.000 3.621 316 V HA 0.163 4.284 4.120 0.002 0.000 0.285 316 V C 1.048 177.152 176.094 0.016 0.000 1.346 316 V CA 0.153 62.462 62.300 0.016 0.000 1.104 316 V CB -0.627 31.208 31.823 0.020 0.000 0.913 316 V HN 0.659 nan 8.190 nan 0.000 0.432 317 E N 0.555 120.765 120.200 0.016 0.000 2.652 317 E HA 0.134 4.485 4.350 0.002 0.000 0.255 317 E C 1.179 177.791 176.600 0.019 0.000 0.952 317 E CA 1.093 57.503 56.400 0.017 0.000 0.947 317 E CB 0.096 29.805 29.700 0.014 0.000 0.912 317 E HN 0.631 nan 8.360 nan 0.000 0.489 318 G N 3.200 112.016 108.800 0.027 0.000 2.194 318 G HA2 -0.316 3.645 3.960 0.002 0.000 0.236 318 G HA3 -0.316 3.645 3.960 0.002 0.000 0.236 318 G C 0.698 175.624 174.900 0.042 0.000 0.987 318 G CA 0.435 45.556 45.100 0.036 0.000 0.635 318 G HN 0.732 nan 8.290 nan 0.000 0.520 319 T N -0.475 114.101 114.554 0.035 0.000 3.650 319 T HA 0.517 4.868 4.350 0.002 0.000 0.254 319 T C 1.686 176.439 174.700 0.089 0.000 1.130 319 T CA 0.984 63.107 62.100 0.038 0.000 0.984 319 T CB -0.170 68.708 68.868 0.018 0.000 1.039 319 T HN 0.521 nan 8.240 nan 0.000 0.586 320 I N -0.277 120.365 120.570 0.121 0.000 3.746 320 I HA 0.193 4.364 4.170 0.002 0.000 0.262 320 I C -1.238 175.053 176.117 0.290 0.000 1.153 320 I CA -1.068 60.364 61.300 0.219 0.000 1.395 320 I CB -0.098 37.968 38.000 0.111 0.000 1.589 320 I HN -0.010 nan 8.210 nan 0.000 0.441 321 P HA -0.160 nan 4.420 nan 0.000 0.222 321 P C 1.323 178.640 177.300 0.027 0.000 1.147 321 P CA 1.312 64.513 63.100 0.168 0.000 0.790 321 P CB -0.027 31.755 31.700 0.136 0.000 0.780 322 K N -0.170 120.248 120.400 0.031 0.000 2.211 322 K HA -0.056 4.265 4.320 0.002 0.000 0.203 322 K C 1.458 178.008 176.600 -0.084 0.000 1.050 322 K CA 1.070 57.339 56.287 -0.030 0.000 0.945 322 K CB -0.237 32.250 32.500 -0.021 0.000 0.732 322 K HN 0.168 nan 8.250 nan 0.000 0.451 323 L N -1.086 120.092 121.223 -0.075 0.000 2.609 323 L HA 0.165 4.506 4.340 0.002 0.000 0.230 323 L C 0.796 177.307 176.870 -0.597 0.000 1.064 323 L CA -0.008 54.633 54.840 -0.332 0.000 0.873 323 L CB 0.359 42.185 42.059 -0.389 0.000 1.139 323 L HN 0.048 nan 8.230 nan 0.000 0.490 324 F N -0.775 119.130 119.950 -0.074 0.000 2.746 324 F HA 0.270 4.798 4.527 0.002 0.000 0.320 324 F C 1.130 176.796 175.800 -0.223 0.000 1.097 324 F CA -0.539 57.414 58.000 -0.079 0.000 1.195 324 F CB 0.334 39.337 39.000 0.004 0.000 1.056 324 F HN -0.170 nan 8.300 nan 0.000 0.562 325 R N 1.218 121.579 120.500 -0.231 0.000 2.308 325 R HA 0.604 4.945 4.340 0.002 0.000 0.305 325 R C -0.071 175.871 176.300 -0.598 0.000 1.053 325 R CA -0.093 55.610 56.100 -0.662 0.000 0.957 325 R CB 0.606 30.584 30.300 -0.537 0.000 1.022 325 R HN 0.227 nan 8.270 nan 0.000 0.461 326 G N 2.746 110.947 108.800 -0.998 0.000 2.630 326 G HA2 0.481 4.442 3.960 0.002 0.000 0.296 326 G HA3 0.481 4.442 3.960 0.002 0.000 0.296 326 G C -1.410 173.059 174.900 -0.717 0.000 1.285 326 G CA -0.825 43.630 45.100 -1.075 0.000 0.958 326 G HN 0.521 nan 8.290 nan 0.000 0.479 327 K N -0.313 120.017 120.400 -0.118 0.000 2.375 327 K HA 0.710 5.031 4.320 0.002 0.000 0.249 327 K C -0.210 176.576 176.600 0.309 0.000 0.942 327 K CA -0.577 55.766 56.287 0.094 0.000 0.806 327 K CB 2.555 35.074 32.500 0.032 0.000 1.227 327 K HN 0.737 nan 8.250 nan 0.000 0.430 328 M N -1.452 118.278 119.600 0.216 0.000 3.213 328 M HA 0.683 5.164 4.480 0.002 0.000 0.278 328 M C -1.483 174.850 176.300 0.055 0.000 1.332 328 M CA -1.129 54.244 55.300 0.121 0.000 0.810 328 M CB 1.701 34.310 32.600 0.015 0.000 1.676 328 M HN 0.225 nan 8.290 nan 0.000 0.463 329 V N 0.432 120.351 119.914 0.008 0.000 2.932 329 V HA 0.507 4.628 4.120 0.002 0.000 0.307 329 V C -1.027 175.088 176.094 0.034 0.000 1.147 329 V CA -0.589 61.723 62.300 0.021 0.000 0.951 329 V CB 2.346 34.177 31.823 0.014 0.000 1.031 329 V HN 0.917 nan 8.190 nan 0.000 0.426 330 S N 3.646 119.376 115.700 0.049 0.000 2.328 330 S HA 0.412 4.883 4.470 0.002 0.000 0.204 330 S C -0.611 174.037 174.600 0.080 0.000 1.475 330 S CA -0.472 57.754 58.200 0.044 0.000 1.148 330 S CB -0.222 62.966 63.200 -0.019 0.000 1.077 330 S HN 0.699 nan 8.310 nan 0.000 0.479 331 Y N 0.982 121.230 120.300 -0.086 0.000 2.346 331 Y HA 0.677 5.228 4.550 0.001 0.000 0.330 331 Y C -0.454 175.372 175.900 -0.123 0.000 1.178 331 Y CA -1.612 56.434 58.100 -0.089 0.000 1.331 331 Y CB 0.037 38.456 38.460 -0.069 0.000 1.253 331 Y HN 0.345 nan 8.280 nan 0.000 0.529 332 I N 4.482 124.907 120.570 -0.242 0.000 2.537 332 I HA 0.170 4.341 4.170 0.002 0.000 0.276 332 I C -0.803 175.159 176.117 -0.258 0.000 1.063 332 I CA -0.724 60.322 61.300 -0.423 0.000 1.144 332 I CB 1.252 38.856 38.000 -0.660 0.000 1.252 332 I HN 0.567 nan 8.210 nan 0.000 0.480 333 Q N 4.775 124.450 119.800 -0.208 0.000 2.322 333 Q HA 0.326 4.667 4.340 0.002 0.000 0.256 333 Q C -0.679 175.320 176.000 -0.001 0.000 0.960 333 Q CA -0.097 55.692 55.803 -0.023 0.000 0.934 333 Q CB 0.948 29.714 28.738 0.047 0.000 1.200 333 Q HN 0.653 nan 8.270 nan 0.000 0.435 334 C N 3.924 123.282 119.300 0.097 0.000 2.657 334 C HA 0.111 4.572 4.460 0.002 0.000 0.404 334 C C 1.873 176.895 174.990 0.054 0.000 1.291 334 C CA -0.363 58.710 59.018 0.092 0.000 2.218 334 C CB 0.410 28.229 27.740 0.131 0.000 2.687 334 C HN 1.016 nan 8.230 nan 0.000 0.634 335 K N 0.660 121.082 120.400 0.037 0.000 2.057 335 K HA -0.160 4.161 4.320 0.002 0.000 0.207 335 K C 1.216 177.828 176.600 0.020 0.000 1.049 335 K CA 2.001 58.302 56.287 0.024 0.000 0.931 335 K CB 0.158 32.670 32.500 0.019 0.000 0.714 335 K HN 0.696 nan 8.250 nan 0.000 0.440 336 E N -0.430 119.779 120.200 0.015 0.000 2.290 336 E HA 0.093 4.444 4.350 0.002 0.000 0.195 336 E C -0.278 176.326 176.600 0.006 0.000 0.938 336 E CA 0.042 56.447 56.400 0.008 0.000 1.018 336 E CB 0.191 29.892 29.700 0.002 0.000 1.042 336 E HN -0.083 nan 8.360 nan 0.000 0.483 337 V N 3.955 123.862 119.914 -0.011 0.000 2.625 337 V HA -0.132 3.989 4.120 0.002 0.000 0.305 337 V C 0.223 176.333 176.094 0.027 0.000 1.055 337 V CA 0.844 63.129 62.300 -0.026 0.000 1.209 337 V CB 0.216 31.963 31.823 -0.126 0.000 0.877 337 V HN 0.242 nan 8.190 nan 0.000 0.489 338 D N 2.195 122.612 120.400 0.028 0.000 2.392 338 D HA -0.048 4.593 4.640 0.002 0.000 0.228 338 D C 0.512 176.853 176.300 0.067 0.000 1.003 338 D CA 0.325 54.348 54.000 0.039 0.000 0.917 338 D CB -0.285 40.526 40.800 0.017 0.000 0.890 338 D HN 0.663 nan 8.370 nan 0.000 0.532 339 Y N 2.093 122.369 120.300 -0.042 0.000 2.804 339 Y HA -0.028 4.523 4.550 0.001 0.000 0.338 339 Y C 0.423 176.342 175.900 0.032 0.000 1.252 339 Y CA 0.041 58.139 58.100 -0.003 0.000 1.576 339 Y CB 0.035 38.474 38.460 -0.035 0.000 1.223 339 Y HN -0.200 nan 8.280 nan 0.000 0.536 340 R N 3.701 124.066 120.500 -0.224 0.000 2.740 340 R HA 0.497 4.837 4.340 0.002 0.000 0.282 340 R C -1.086 175.076 176.300 -0.230 0.000 0.969 340 R CA -0.654 55.392 56.100 -0.091 0.000 0.918 340 R CB 1.616 31.894 30.300 -0.038 0.000 1.175 340 R HN 0.610 nan 8.270 nan 0.000 0.464 341 S N 2.985 118.648 115.700 -0.061 0.000 2.150 341 S HA 0.218 4.689 4.470 0.002 0.000 0.171 341 S C -1.026 173.568 174.600 -0.011 0.000 1.620 341 S CA -0.815 57.364 58.200 -0.034 0.000 1.190 341 S CB 0.050 63.245 63.200 -0.007 0.000 1.102 341 S HN 0.554 nan 8.310 nan 0.000 0.464 342 D N 2.756 123.156 120.400 0.001 0.000 2.304 342 D HA 0.236 4.877 4.640 0.002 0.000 0.247 342 D C 0.311 176.627 176.300 0.027 0.000 1.089 342 D CA -0.054 53.966 54.000 0.034 0.000 0.910 342 D CB 0.857 41.667 40.800 0.017 0.000 1.199 342 D HN 0.485 nan 8.370 nan 0.000 0.426 343 R N 2.021 122.543 120.500 0.036 0.000 2.912 343 R HA 0.143 4.484 4.340 0.002 0.000 0.278 343 R C -0.937 175.384 176.300 0.035 0.000 1.533 343 R CA -0.617 55.503 56.100 0.034 0.000 1.061 343 R CB 0.728 31.049 30.300 0.035 0.000 1.313 343 R HN 0.348 nan 8.270 nan 0.000 0.443 344 R N 2.488 123.008 120.500 0.033 0.000 2.489 344 R HA 0.121 4.462 4.340 0.002 0.000 0.287 344 R C -0.414 175.915 176.300 0.048 0.000 1.053 344 R CA 0.428 56.551 56.100 0.038 0.000 1.036 344 R CB 0.815 31.134 30.300 0.031 0.000 0.966 344 R HN 0.533 nan 8.270 nan 0.000 0.432 345 E N 1.220 121.458 120.200 0.064 0.000 2.312 345 E HA 0.170 4.521 4.350 0.002 0.000 0.267 345 E C -1.402 175.265 176.600 0.112 0.000 0.894 345 E CA -0.828 55.623 56.400 0.086 0.000 0.773 345 E CB 2.276 32.029 29.700 0.089 0.000 1.241 345 E HN 0.396 nan 8.360 nan 0.000 0.432 346 D N 1.074 121.537 120.400 0.105 0.000 2.308 346 D HA 0.295 4.936 4.640 0.002 0.000 0.242 346 D C -1.569 174.787 176.300 0.093 0.000 1.059 346 D CA -0.356 53.664 54.000 0.032 0.000 0.830 346 D CB 0.631 41.429 40.800 -0.003 0.000 1.161 346 D HN 0.322 nan 8.370 nan 0.000 0.494 347 Y N 1.143 121.407 120.300 -0.061 0.000 2.598 347 Y HA 0.554 5.105 4.550 0.001 0.000 0.340 347 Y C -0.820 174.996 175.900 -0.141 0.000 1.038 347 Y CA -0.880 57.236 58.100 0.027 0.000 1.100 347 Y CB 0.914 39.429 38.460 0.092 0.000 1.281 347 Y HN 0.341 nan 8.280 nan 0.000 0.488 348 Y N -0.083 120.356 120.300 0.231 0.000 2.499 348 Y HA 0.263 4.814 4.550 0.002 0.000 0.253 348 Y C -0.859 175.221 175.900 0.301 0.000 1.105 348 Y CA -0.542 57.659 58.100 0.168 0.000 1.240 348 Y CB 0.764 39.281 38.460 0.095 0.000 1.289 348 Y HN 0.755 nan 8.280 nan 0.000 0.534 349 D N -0.659 120.059 120.400 0.530 0.000 2.622 349 D HA 0.440 5.081 4.640 0.002 0.000 0.255 349 D C -1.088 175.353 176.300 0.235 0.000 1.246 349 D CA -0.480 53.749 54.000 0.381 0.000 0.795 349 D CB 1.230 42.200 40.800 0.283 0.000 1.369 349 D HN -0.034 nan 8.370 nan 0.000 0.425 350 I N 0.012 120.631 120.570 0.081 0.000 2.466 350 I HA 0.253 4.424 4.170 0.002 0.000 0.289 350 I C -0.624 175.384 176.117 -0.180 0.000 1.026 350 I CA -0.792 60.412 61.300 -0.159 0.000 1.078 350 I CB 2.068 39.885 38.000 -0.305 0.000 1.249 350 I HN 0.153 nan 8.210 nan 0.000 0.429 351 Q N 6.684 126.366 119.800 -0.198 0.000 2.368 351 Q HA 0.545 4.886 4.340 0.002 0.000 0.256 351 Q C -1.167 174.717 176.000 -0.194 0.000 0.980 351 Q CA -0.468 55.260 55.803 -0.124 0.000 0.887 351 Q CB 1.922 30.649 28.738 -0.018 0.000 1.221 351 Q HN 0.509 nan 8.270 nan 0.000 0.458 352 L N 1.389 122.478 121.223 -0.222 0.000 2.289 352 L HA 0.370 4.710 4.340 0.002 0.000 0.285 352 L C 0.402 177.185 176.870 -0.145 0.000 1.049 352 L CA -0.647 54.049 54.840 -0.240 0.000 0.804 352 L CB 1.623 43.495 42.059 -0.312 0.000 1.195 352 L HN 0.488 nan 8.230 nan 0.000 0.428 353 S N 2.674 118.337 115.700 -0.063 0.000 2.531 353 S HA 0.334 4.805 4.470 0.002 0.000 0.279 353 S C 0.836 175.404 174.600 -0.054 0.000 1.305 353 S CA -0.330 57.852 58.200 -0.030 0.000 1.058 353 S CB 0.432 63.650 63.200 0.029 0.000 0.899 353 S HN 0.580 nan 8.310 nan 0.000 0.493 354 I N 2.933 123.439 120.570 -0.108 0.000 4.187 354 I HA 0.183 4.354 4.170 0.002 0.000 0.326 354 I C 0.931 177.084 176.117 0.059 0.000 1.302 354 I CA -0.045 61.161 61.300 -0.156 0.000 1.196 354 I CB 0.155 37.872 38.000 -0.472 0.000 1.095 354 I HN 0.552 nan 8.210 nan 0.000 0.411 355 K N 1.555 121.975 120.400 0.034 0.000 2.412 355 K HA 0.168 4.489 4.320 0.002 0.000 0.284 355 K C 1.110 177.758 176.600 0.081 0.000 1.046 355 K CA 1.044 57.362 56.287 0.052 0.000 0.999 355 K CB 0.324 32.841 32.500 0.028 0.000 0.941 355 K HN 0.319 nan 8.250 nan 0.000 0.474 356 G N 3.067 111.919 108.800 0.087 0.000 2.212 356 G HA2 -0.287 3.674 3.960 0.002 0.000 0.266 356 G HA3 -0.287 3.674 3.960 0.002 0.000 0.266 356 G C -0.357 174.609 174.900 0.110 0.000 0.978 356 G CA 0.561 45.711 45.100 0.083 0.000 0.632 356 G HN 0.528 nan 8.290 nan 0.000 0.537 357 K N 0.373 120.875 120.400 0.170 0.000 2.130 357 K HA 0.647 4.968 4.320 0.002 0.000 0.268 357 K C 1.298 178.008 176.600 0.183 0.000 0.983 357 K CA -0.521 55.890 56.287 0.207 0.000 0.893 357 K CB 1.222 33.925 32.500 0.339 0.000 1.066 357 K HN 0.117 nan 8.250 nan 0.000 0.450 358 K N 0.822 121.233 120.400 0.018 0.000 2.190 358 K HA 0.090 4.411 4.320 0.002 0.000 0.202 358 K C 0.386 176.713 176.600 -0.455 0.000 1.045 358 K CA 0.544 56.759 56.287 -0.120 0.000 0.976 358 K CB 0.067 32.516 32.500 -0.084 0.000 0.849 358 K HN 0.687 nan 8.250 nan 0.000 0.468 359 N N 0.672 119.100 118.700 -0.453 0.000 2.619 359 N HA 0.111 4.852 4.740 0.002 0.000 0.294 359 N C 0.846 175.953 175.510 -0.671 0.000 1.279 359 N CA -0.527 52.154 53.050 -0.616 0.000 0.867 359 N CB 1.331 39.678 38.487 -0.233 0.000 1.329 359 N HN -0.173 nan 8.380 nan 0.000 0.557 360 I N -0.351 120.010 120.570 -0.348 0.000 2.353 360 I HA -0.025 4.146 4.170 0.002 0.000 0.248 360 I C 1.885 178.184 176.117 0.303 0.000 1.119 360 I CA 0.707 62.100 61.300 0.155 0.000 1.417 360 I CB -0.455 37.709 38.000 0.274 0.000 1.078 360 I HN 0.589 nan 8.210 nan 0.000 0.421 361 F N 1.253 121.249 119.950 0.076 0.000 2.216 361 F HA -0.193 4.335 4.527 0.002 0.000 0.300 361 F C 2.368 178.310 175.800 0.237 0.000 1.085 361 F CA 1.816 59.905 58.000 0.149 0.000 1.326 361 F CB -0.298 38.764 39.000 0.103 0.000 1.027 361 F HN 0.142 nan 8.300 nan 0.000 0.497 362 E N -0.564 119.828 120.200 0.320 0.000 2.150 362 E HA -0.149 4.202 4.350 0.002 0.000 0.193 362 E C 2.246 178.956 176.600 0.182 0.000 0.985 362 E CA 1.120 57.666 56.400 0.243 0.000 0.814 362 E CB -0.022 29.794 29.700 0.194 0.000 0.752 362 E HN 0.386 nan 8.360 nan 0.000 0.466 363 S N 0.048 115.883 115.700 0.224 0.000 2.371 363 S HA -0.077 4.394 4.470 0.002 0.000 0.224 363 S C 1.515 176.130 174.600 0.025 0.000 1.029 363 S CA 0.675 58.973 58.200 0.164 0.000 0.978 363 S CB -0.229 63.113 63.200 0.236 0.000 0.833 363 S HN 0.239 nan 8.310 nan 0.000 0.466 364 F N 1.319 121.192 119.950 -0.127 0.000 2.234 364 F HA -0.037 4.491 4.527 0.001 0.000 0.299 364 F C 2.191 178.011 175.800 0.033 0.000 1.087 364 F CA 0.620 58.450 58.000 -0.283 0.000 1.340 364 F CB -0.380 37.960 39.000 -1.101 0.000 1.031 364 F HN 0.007 nan 8.300 nan 0.000 0.500 365 V N -0.530 119.501 119.914 0.195 0.000 2.809 365 V HA -0.234 3.887 4.120 0.002 0.000 0.256 365 V C 1.706 177.899 176.094 0.165 0.000 1.080 365 V CA 1.917 64.338 62.300 0.201 0.000 1.102 365 V CB -0.447 31.415 31.823 0.065 0.000 0.705 365 V HN 0.273 nan 8.190 nan 0.000 0.475 366 D N -1.260 119.227 120.400 0.145 0.000 2.213 366 D HA -0.169 4.472 4.640 0.002 0.000 0.205 366 D C 1.940 178.305 176.300 0.109 0.000 0.961 366 D CA 0.688 54.755 54.000 0.111 0.000 0.853 366 D CB -0.041 40.821 40.800 0.103 0.000 0.967 366 D HN 0.440 nan 8.370 nan 0.000 0.496 367 Y N 0.619 120.921 120.300 0.003 0.000 2.184 367 Y HA -0.048 4.503 4.550 0.002 0.000 0.290 367 Y C 1.988 177.905 175.900 0.028 0.000 1.129 367 Y CA 1.610 59.695 58.100 -0.025 0.000 1.144 367 Y CB -0.287 38.123 38.460 -0.084 0.000 0.995 367 Y HN 0.018 nan 8.280 nan 0.000 0.513 368 V N -0.787 119.244 119.914 0.195 0.000 3.630 368 V HA 0.401 4.522 4.120 0.002 0.000 0.273 368 V C 0.889 177.031 176.094 0.081 0.000 1.248 368 V CA 0.011 62.399 62.300 0.147 0.000 1.170 368 V CB -1.959 30.069 31.823 0.340 0.000 0.899 368 V HN 0.350 nan 8.190 nan 0.000 0.457 369 A N 0.732 123.578 122.820 0.042 0.000 2.477 369 A HA 0.532 4.853 4.320 0.002 0.000 0.246 369 A C 0.157 177.733 177.584 -0.014 0.000 1.078 369 A CA 0.041 52.095 52.037 0.029 0.000 0.770 369 A CB 0.250 19.264 19.000 0.023 0.000 1.011 369 A HN 0.474 nan 8.150 nan 0.000 0.494 370 V N 2.892 122.807 119.914 0.002 0.000 2.546 370 V HA 0.223 4.344 4.120 0.002 0.000 0.284 370 V C 0.596 176.652 176.094 -0.063 0.000 1.050 370 V CA -0.427 61.847 62.300 -0.044 0.000 0.981 370 V CB 1.230 33.047 31.823 -0.010 0.000 0.990 370 V HN 0.997 nan 8.190 nan 0.000 0.474 371 E N 2.535 122.671 120.200 -0.106 0.000 2.266 371 E HA 0.273 4.624 4.350 0.002 0.000 0.277 371 E C -0.710 175.845 176.600 -0.075 0.000 1.018 371 E CA -0.636 55.715 56.400 -0.083 0.000 0.840 371 E CB 0.818 30.461 29.700 -0.095 0.000 1.082 371 E HN 0.542 nan 8.360 nan 0.000 0.395 372 Q N 3.945 123.718 119.800 -0.044 0.000 2.706 372 Q HA 0.244 4.585 4.340 0.002 0.000 0.250 372 Q C -0.677 175.310 176.000 -0.021 0.000 1.120 372 Q CA -0.318 55.467 55.803 -0.032 0.000 0.972 372 Q CB 0.443 29.171 28.738 -0.017 0.000 1.173 372 Q HN 0.551 nan 8.270 nan 0.000 0.522 373 L N 2.071 123.280 121.223 -0.023 0.000 2.562 373 L HA 0.062 4.403 4.340 0.002 0.000 0.271 373 L C 0.711 177.585 176.870 0.006 0.000 1.167 373 L CA 0.618 55.456 54.840 -0.004 0.000 0.917 373 L CB 0.153 42.219 42.059 0.011 0.000 1.187 373 L HN 0.299 nan 8.230 nan 0.000 0.482 374 D N 1.927 122.329 120.400 0.004 0.000 2.535 374 D HA 0.235 4.876 4.640 0.002 0.000 0.240 374 D C 0.319 176.621 176.300 0.004 0.000 1.200 374 D CA -0.317 53.686 54.000 0.005 0.000 1.088 374 D CB 0.421 41.223 40.800 0.002 0.000 1.197 374 D HN 0.490 nan 8.370 nan 0.000 0.620 375 G N 0.723 109.524 108.800 0.001 0.000 2.178 375 G HA2 -0.007 3.954 3.960 0.002 0.000 0.244 375 G HA3 -0.007 3.954 3.960 0.002 0.000 0.244 375 G C 0.689 175.587 174.900 -0.004 0.000 1.213 375 G CA 0.836 45.934 45.100 -0.002 0.000 0.912 375 G HN 0.630 nan 8.290 nan 0.000 0.474 376 D N 1.156 121.552 120.400 -0.008 0.000 2.978 376 D HA -0.196 4.445 4.640 0.002 0.000 0.205 376 D C 0.958 177.255 176.300 -0.006 0.000 1.093 376 D CA 1.805 55.799 54.000 -0.010 0.000 1.006 376 D CB -0.881 39.914 40.800 -0.009 0.000 1.116 376 D HN 0.509 nan 8.370 nan 0.000 0.419 377 N N 0.233 118.933 118.700 0.001 0.000 2.273 377 N HA 0.048 4.789 4.740 0.002 0.000 0.192 377 N C -0.034 175.492 175.510 0.026 0.000 1.132 377 N CA -0.087 52.968 53.050 0.010 0.000 0.887 377 N CB 0.348 38.839 38.487 0.006 0.000 1.048 377 N HN 0.296 nan 8.380 nan 0.000 0.490 378 K N 1.432 121.843 120.400 0.018 0.000 2.504 378 K HA -0.131 4.190 4.320 0.002 0.000 0.278 378 K C -0.328 176.299 176.600 0.044 0.000 1.025 378 K CA 0.348 56.654 56.287 0.032 0.000 1.093 378 K CB 0.185 32.688 32.500 0.006 0.000 0.873 378 K HN 0.149 nan 8.250 nan 0.000 0.483 379 Y N 5.351 125.623 120.300 -0.046 0.000 2.393 379 Y HA -0.030 4.521 4.550 0.001 0.000 0.338 379 Y C 0.458 176.300 175.900 -0.097 0.000 1.029 379 Y CA -0.338 57.727 58.100 -0.059 0.000 1.239 379 Y CB 0.283 38.717 38.460 -0.043 0.000 1.170 379 Y HN 0.690 nan 8.280 nan 0.000 0.515 380 D N 3.837 123.830 120.400 -0.678 0.000 2.539 380 D HA 0.620 5.261 4.640 0.002 0.000 0.280 380 D C -0.107 175.602 176.300 -0.985 0.000 1.208 380 D CA -0.008 53.604 54.000 -0.647 0.000 1.088 380 D CB 1.647 42.202 40.800 -0.410 0.000 1.149 380 D HN 0.614 nan 8.370 nan 0.000 0.596 381 A N -2.849 119.532 122.820 -0.731 0.000 1.475 381 A HA 0.464 4.785 4.320 0.002 0.000 0.201 381 A C 1.213 178.557 177.584 -0.401 0.000 1.981 381 A CA 1.100 52.792 52.037 -0.575 0.000 1.612 381 A CB -0.064 18.532 19.000 -0.673 0.000 1.532 381 A HN 1.260 nan 8.150 nan 0.000 0.294 382 G N -0.370 108.120 108.800 -0.517 0.000 3.180 382 G HA2 -0.145 3.816 3.960 0.002 0.000 0.197 382 G HA3 -0.145 3.816 3.960 0.002 0.000 0.197 382 G C 0.663 175.410 174.900 -0.254 0.000 1.149 382 G CA 0.971 45.892 45.100 -0.297 0.000 0.847 382 G HN 0.513 nan 8.290 nan 0.000 0.469 383 E N 1.161 121.223 120.200 -0.229 0.000 2.472 383 E HA 0.044 4.395 4.350 0.002 0.000 0.200 383 E C 1.719 178.423 176.600 0.174 0.000 1.046 383 E CA 1.946 58.378 56.400 0.054 0.000 0.871 383 E CB -0.027 29.836 29.700 0.272 0.000 0.806 383 E HN 0.826 nan 8.360 nan 0.000 0.533 384 H N -4.569 114.458 119.070 -0.072 0.000 2.587 384 H HA 0.501 5.058 4.556 0.001 0.000 0.133 384 H C 1.191 176.469 175.328 -0.083 0.000 1.140 384 H CA 0.310 56.317 56.048 -0.069 0.000 1.119 384 H CB 0.106 29.823 29.762 -0.075 0.000 0.844 384 H HN 0.083 nan 8.280 nan 0.000 0.265 385 G N 1.274 109.940 108.800 -0.223 0.000 2.366 385 G HA2 0.138 4.099 3.960 0.002 0.000 0.190 385 G HA3 0.138 4.099 3.960 0.002 0.000 0.190 385 G C -1.618 173.191 174.900 -0.151 0.000 1.299 385 G CA -0.393 44.606 45.100 -0.169 0.000 1.056 385 G HN 0.214 nan 8.290 nan 0.000 0.468 386 L N 2.245 123.419 121.223 -0.082 0.000 2.282 386 L HA 0.408 4.749 4.340 0.002 0.000 0.287 386 L C 0.118 176.987 176.870 -0.002 0.000 1.075 386 L CA -0.592 54.213 54.840 -0.058 0.000 0.839 386 L CB 1.001 43.030 42.059 -0.050 0.000 1.219 386 L HN 0.370 nan 8.230 nan 0.000 0.434 387 Q N 1.966 121.786 119.800 0.033 0.000 2.195 387 Q HA 0.293 4.634 4.340 0.002 0.000 0.250 387 Q C -0.365 175.669 176.000 0.057 0.000 0.988 387 Q CA -0.805 55.034 55.803 0.059 0.000 0.911 387 Q CB 1.409 30.203 28.738 0.093 0.000 1.258 387 Q HN 0.349 nan 8.270 nan 0.000 0.475 388 E N 0.734 120.959 120.200 0.041 0.000 2.110 388 E HA 0.352 4.703 4.350 0.002 0.000 0.300 388 E C -0.202 176.415 176.600 0.028 0.000 1.278 388 E CA -0.185 56.232 56.400 0.029 0.000 1.365 388 E CB -0.079 29.631 29.700 0.017 0.000 1.283 388 E HN 0.538 nan 8.360 nan 0.000 0.490 389 A N 1.974 124.822 122.820 0.046 0.000 2.256 389 A HA 0.379 4.700 4.320 0.002 0.000 0.276 389 A C 0.227 177.776 177.584 -0.058 0.000 1.259 389 A CA -0.258 51.783 52.037 0.007 0.000 0.813 389 A CB 0.486 19.497 19.000 0.018 0.000 1.200 389 A HN 0.392 nan 8.150 nan 0.000 0.506 390 E N -1.091 119.022 120.200 -0.145 0.000 2.356 390 E HA 0.523 4.874 4.350 0.002 0.000 0.275 390 E C -1.294 175.089 176.600 -0.361 0.000 0.904 390 E CA -0.724 55.554 56.400 -0.204 0.000 0.757 390 E CB 2.304 31.892 29.700 -0.188 0.000 1.232 390 E HN 0.517 nan 8.360 nan 0.000 0.442 391 K N 0.974 121.169 120.400 -0.341 0.000 2.427 391 K HA 0.732 5.053 4.320 0.002 0.000 0.252 391 K C -1.006 175.369 176.600 -0.375 0.000 0.931 391 K CA -0.528 55.517 56.287 -0.403 0.000 0.793 391 K CB 1.895 34.245 32.500 -0.250 0.000 1.211 391 K HN 0.656 nan 8.250 nan 0.000 0.426 392 G N 0.803 109.350 108.800 -0.421 0.000 2.645 392 G HA2 0.545 4.506 3.960 0.002 0.000 0.292 392 G HA3 0.545 4.506 3.960 0.002 0.000 0.292 392 G C -1.792 173.092 174.900 -0.027 0.000 1.415 392 G CA -0.558 44.446 45.100 -0.159 0.000 0.785 392 G HN 0.366 nan 8.290 nan 0.000 0.483 393 V N 0.821 120.701 119.914 -0.055 0.000 2.482 393 V HA 0.456 4.577 4.120 0.002 0.000 0.295 393 V C -0.570 175.470 176.094 -0.091 0.000 1.026 393 V CA -0.895 61.314 62.300 -0.152 0.000 0.856 393 V CB 1.514 33.048 31.823 -0.482 0.000 1.001 393 V HN 0.671 nan 8.190 nan 0.000 0.424 394 K N 4.401 124.771 120.400 -0.050 0.000 2.182 394 K HA 0.638 4.959 4.320 0.002 0.000 0.262 394 K C -1.088 175.508 176.600 -0.007 0.000 0.957 394 K CA -0.478 55.811 56.287 0.003 0.000 0.842 394 K CB 1.967 34.432 32.500 -0.057 0.000 1.099 394 K HN 0.402 nan 8.250 nan 0.000 0.438 395 F N 2.391 122.427 119.950 0.143 0.000 2.412 395 F HA 0.124 4.652 4.527 0.002 0.000 0.348 395 F C 1.420 177.302 175.800 0.137 0.000 1.102 395 F CA -0.217 57.882 58.000 0.165 0.000 1.196 395 F CB 0.681 39.797 39.000 0.194 0.000 1.144 395 F HN 0.405 nan 8.300 nan 0.000 0.541 396 L N 0.783 122.207 121.223 0.335 0.000 2.265 396 L HA 0.143 4.484 4.340 0.002 0.000 0.195 396 L C 0.799 177.794 176.870 0.208 0.000 1.083 396 L CA 0.745 55.710 54.840 0.209 0.000 0.798 396 L CB 0.138 42.284 42.059 0.145 0.000 0.989 396 L HN 0.573 nan 8.230 nan 0.000 0.472 397 T N -0.047 114.657 114.554 0.251 0.000 2.952 397 T HA 0.494 4.845 4.350 0.002 0.000 0.305 397 T C -1.180 173.668 174.700 0.246 0.000 1.064 397 T CA -0.519 61.690 62.100 0.182 0.000 1.008 397 T CB 1.183 70.099 68.868 0.080 0.000 1.078 397 T HN -0.063 nan 8.240 nan 0.000 0.459 398 L N 6.100 127.444 121.223 0.202 0.000 2.264 398 L HA 0.443 4.784 4.340 0.002 0.000 0.289 398 L C -2.053 174.947 176.870 0.215 0.000 1.044 398 L CA -2.187 52.794 54.840 0.234 0.000 0.807 398 L CB 1.399 43.552 42.059 0.156 0.000 1.192 398 L HN 0.509 nan 8.230 nan 0.000 0.425 399 P HA -0.007 nan 4.420 nan 0.000 0.267 399 P C -2.054 175.260 177.300 0.024 0.000 1.195 399 P CA -0.734 62.370 63.100 0.006 0.000 0.773 399 P CB 0.136 31.804 31.700 -0.054 0.000 0.837 400 P HA -0.092 nan 4.420 nan 0.000 0.216 400 P C -0.191 176.963 177.300 -0.244 0.000 1.150 400 P CA 1.323 64.291 63.100 -0.220 0.000 0.837 400 P CB 0.231 31.791 31.700 -0.233 0.000 0.786 401 V N 0.551 120.283 119.914 -0.302 0.000 2.340 401 V HA 0.203 4.324 4.120 0.002 0.000 0.277 401 V C 0.014 176.027 176.094 -0.136 0.000 1.017 401 V CA -0.665 61.452 62.300 -0.305 0.000 0.820 401 V CB 1.239 32.640 31.823 -0.703 0.000 1.028 401 V HN -0.018 nan 8.190 nan 0.000 0.436 402 L N 4.395 125.756 121.223 0.229 0.000 2.397 402 L HA 0.424 4.765 4.340 0.002 0.000 0.271 402 L C -0.009 177.102 176.870 0.401 0.000 1.148 402 L CA -0.113 54.903 54.840 0.293 0.000 0.825 402 L CB 0.576 42.786 42.059 0.251 0.000 1.117 402 L HN 0.609 nan 8.230 nan 0.000 0.456 403 H N 5.316 124.533 119.070 0.244 0.000 2.762 403 H HA 0.371 4.928 4.556 0.002 0.000 0.310 403 H C -0.988 174.416 175.328 0.127 0.000 1.004 403 H CA -0.795 55.374 56.048 0.203 0.000 1.267 403 H CB 1.174 31.087 29.762 0.251 0.000 1.437 403 H HN 0.369 nan 8.280 nan 0.000 0.498 404 L N 4.307 125.627 121.223 0.162 0.000 2.294 404 L HA 0.288 4.629 4.340 0.002 0.000 0.283 404 L C -0.484 176.365 176.870 -0.035 0.000 1.015 404 L CA -0.728 54.142 54.840 0.051 0.000 0.831 404 L CB 1.519 43.636 42.059 0.096 0.000 1.217 404 L HN 0.476 nan 8.230 nan 0.000 0.420 405 Q N 4.008 123.778 119.800 -0.049 0.000 2.360 405 Q HA 0.461 4.802 4.340 0.002 0.000 0.254 405 Q C -0.799 175.163 176.000 -0.064 0.000 0.975 405 Q CA -0.084 55.687 55.803 -0.052 0.000 0.912 405 Q CB 1.604 30.333 28.738 -0.015 0.000 1.212 405 Q HN 0.521 nan 8.270 nan 0.000 0.452 406 L N 3.112 124.292 121.223 -0.071 0.000 2.369 406 L HA 0.174 4.515 4.340 0.002 0.000 0.279 406 L C 0.198 177.049 176.870 -0.032 0.000 1.108 406 L CA -0.473 54.284 54.840 -0.139 0.000 0.852 406 L CB 0.300 42.231 42.059 -0.215 0.000 1.169 406 L HN 0.555 nan 8.230 nan 0.000 0.452 407 M N 3.964 123.525 119.600 -0.066 0.000 3.698 407 M HA 0.025 4.506 4.480 0.002 0.000 0.183 407 M C 1.317 177.623 176.300 0.010 0.000 1.633 407 M CA 0.550 55.855 55.300 0.009 0.000 1.740 407 M CB -0.961 31.634 32.600 -0.010 0.000 1.191 407 M HN 0.490 nan 8.290 nan 0.000 0.535 408 R N 0.160 120.693 120.500 0.054 0.000 2.090 408 R HA 0.049 4.390 4.340 0.002 0.000 0.228 408 R C 0.044 176.246 176.300 -0.163 0.000 1.110 408 R CA 0.862 56.913 56.100 -0.082 0.000 0.973 408 R CB -0.061 30.159 30.300 -0.133 0.000 0.869 408 R HN 0.266 nan 8.270 nan 0.000 0.440 409 F N 1.007 120.944 119.950 -0.022 0.000 2.411 409 F HA 0.399 4.927 4.527 0.002 0.000 0.355 409 F C 0.704 176.492 175.800 -0.020 0.000 1.117 409 F CA -0.113 57.869 58.000 -0.030 0.000 1.139 409 F CB 0.715 39.686 39.000 -0.048 0.000 1.120 409 F HN -0.233 nan 8.300 nan 0.000 0.493 419 I N 0.758 121.335 120.570 0.010 0.000 3.133 419 I HA 0.474 4.645 4.170 0.002 0.000 0.311 419 I C 0.227 176.275 176.117 -0.115 0.000 1.072 419 I CA -0.783 60.487 61.300 -0.050 0.000 1.015 419 I CB 1.109 39.079 38.000 -0.049 0.000 1.233 419 I HN -0.182 nan 8.210 nan 0.000 0.473 420 K N 2.392 122.658 120.400 -0.223 0.000 2.425 420 K HA 0.575 4.896 4.320 0.002 0.000 0.259 420 K C -1.370 175.074 176.600 -0.259 0.000 0.978 420 K CA -0.402 55.614 56.287 -0.451 0.000 0.883 420 K CB 0.880 33.005 32.500 -0.624 0.000 1.110 420 K HN 0.605 nan 8.250 nan 0.000 0.436 421 I N 4.159 124.595 120.570 -0.224 0.000 2.396 421 I HA 0.060 4.231 4.170 0.002 0.000 0.289 421 I C 0.679 176.749 176.117 -0.078 0.000 1.056 421 I CA -0.275 60.962 61.300 -0.105 0.000 1.365 421 I CB 0.724 38.684 38.000 -0.066 0.000 1.407 421 I HN 0.513 nan 8.210 nan 0.000 0.509 422 N N 4.987 123.673 118.700 -0.024 0.000 2.321 422 N HA 0.116 4.856 4.740 0.002 0.000 0.242 422 N C -0.353 175.186 175.510 0.048 0.000 1.141 422 N CA -0.115 52.944 53.050 0.016 0.000 0.864 422 N CB 0.248 38.750 38.487 0.025 0.000 1.100 422 N HN 0.554 nan 8.380 nan 0.000 0.510 423 D N 0.757 121.190 120.400 0.054 0.000 2.371 423 D HA 0.033 4.674 4.640 0.002 0.000 0.242 423 D C 0.764 177.138 176.300 0.124 0.000 1.218 423 D CA 0.046 54.092 54.000 0.078 0.000 0.945 423 D CB 1.436 42.281 40.800 0.074 0.000 1.137 423 D HN -0.039 nan 8.370 nan 0.000 0.464 424 R N 0.450 121.018 120.500 0.114 0.000 2.316 424 R HA 0.216 4.557 4.340 0.002 0.000 0.314 424 R C -1.202 175.193 176.300 0.158 0.000 1.069 424 R CA -0.102 56.072 56.100 0.124 0.000 0.959 424 R CB 0.006 30.345 30.300 0.065 0.000 0.987 424 R HN 0.304 nan 8.270 nan 0.000 0.446 425 F N 4.184 124.138 119.950 0.007 0.000 2.659 425 F HA 0.272 4.800 4.527 0.002 0.000 0.342 425 F C -0.836 174.842 175.800 -0.203 0.000 1.168 425 F CA -0.673 57.312 58.000 -0.024 0.000 1.003 425 F CB 1.351 40.394 39.000 0.073 0.000 1.267 425 F HN 0.524 nan 8.300 nan 0.000 0.463 426 E N 6.221 125.942 120.200 -0.799 0.000 2.316 426 E HA 0.338 4.689 4.350 0.002 0.000 0.275 426 E C -1.215 174.919 176.600 -0.776 0.000 1.029 426 E CA -0.369 55.221 56.400 -1.350 0.000 0.871 426 E CB 1.117 30.227 29.700 -0.983 0.000 1.022 426 E HN 0.440 nan 8.360 nan 0.000 0.418 427 F N 0.593 120.234 119.950 -0.515 0.000 2.556 427 F HA 0.628 5.156 4.527 0.002 0.000 0.314 427 F C -2.966 172.984 175.800 0.250 0.000 1.106 427 F CA -3.484 54.548 58.000 0.054 0.000 0.911 427 F CB 0.639 39.834 39.000 0.326 0.000 1.190 427 F HN 0.180 nan 8.300 nan 0.000 0.448 428 P HA 0.206 nan 4.420 nan 0.000 0.275 428 P C 0.065 177.695 177.300 0.549 0.000 1.266 428 P CA -0.242 63.074 63.100 0.358 0.000 0.793 428 P CB 1.033 32.857 31.700 0.207 0.000 1.074 429 E N -0.656 119.783 120.200 0.397 0.000 2.201 429 E HA -0.008 4.343 4.350 0.002 0.000 0.193 429 E C -0.075 176.790 176.600 0.442 0.000 0.957 429 E CA 0.449 57.111 56.400 0.437 0.000 0.858 429 E CB 0.374 30.256 29.700 0.304 0.000 0.816 429 E HN 0.417 nan 8.360 nan 0.000 0.475 430 Q N 1.162 121.137 119.800 0.291 0.000 2.333 430 Q HA 0.354 4.695 4.340 0.002 0.000 0.268 430 Q C -1.375 174.682 176.000 0.095 0.000 1.007 430 Q CA -0.650 55.275 55.803 0.203 0.000 0.810 430 Q CB 2.395 31.216 28.738 0.138 0.000 1.264 430 Q HN 0.089 nan 8.270 nan 0.000 0.452 431 L N 4.962 126.171 121.223 -0.023 0.000 2.316 431 L HA 0.498 4.839 4.340 0.002 0.000 0.280 431 L C -2.682 174.103 176.870 -0.141 0.000 1.006 431 L CA -1.853 52.869 54.840 -0.196 0.000 0.836 431 L CB 1.465 43.150 42.059 -0.623 0.000 1.221 431 L HN 0.310 nan 8.230 nan 0.000 0.418 432 P HA 0.300 nan 4.420 nan 0.000 0.280 432 P C -0.187 177.087 177.300 -0.044 0.000 1.386 432 P CA 0.127 63.216 63.100 -0.019 0.000 0.899 432 P CB 0.408 32.123 31.700 0.025 0.000 1.098 433 L N 1.880 123.031 121.223 -0.121 0.000 2.928 433 L HA 0.190 4.531 4.340 0.002 0.000 0.246 433 L C 1.247 178.146 176.870 0.048 0.000 1.239 433 L CA 0.176 54.910 54.840 -0.177 0.000 1.035 433 L CB -0.038 41.652 42.059 -0.614 0.000 1.360 433 L HN 0.213 nan 8.230 nan 0.000 0.529 434 D N 1.326 121.773 120.400 0.079 0.000 2.149 434 D HA -0.205 4.436 4.640 0.002 0.000 0.201 434 D C 1.826 178.156 176.300 0.050 0.000 0.972 434 D CA 1.020 55.059 54.000 0.065 0.000 0.835 434 D CB 0.421 41.246 40.800 0.042 0.000 0.966 434 D HN 0.501 nan 8.370 nan 0.000 0.476 435 E N -0.981 119.222 120.200 0.005 0.000 2.485 435 E HA -0.067 4.284 4.350 0.002 0.000 0.194 435 E C 0.260 176.650 176.600 -0.349 0.000 1.098 435 E CA 0.141 56.445 56.400 -0.160 0.000 0.878 435 E CB -0.322 29.251 29.700 -0.211 0.000 0.939 435 E HN 0.350 nan 8.360 nan 0.000 0.503 436 F N 0.694 120.634 119.950 -0.016 0.000 2.661 436 F HA 0.329 4.857 4.527 0.002 0.000 0.306 436 F C 0.355 176.221 175.800 0.110 0.000 1.094 436 F CA -0.415 57.607 58.000 0.036 0.000 1.254 436 F CB 0.664 39.633 39.000 -0.052 0.000 1.040 436 F HN -0.064 nan 8.300 nan 0.000 0.562 437 L N 0.520 121.852 121.223 0.182 0.000 2.295 437 L HA 0.287 4.628 4.340 0.002 0.000 0.285 437 L C 1.465 178.395 176.870 0.101 0.000 1.035 437 L CA -0.353 54.587 54.840 0.167 0.000 0.806 437 L CB 1.578 43.709 42.059 0.120 0.000 1.214 437 L HN 0.054 nan 8.230 nan 0.000 0.426 438 Q N 1.746 121.605 119.800 0.099 0.000 2.368 438 Q HA -0.110 4.231 4.340 0.002 0.000 0.210 438 Q C 0.105 176.119 176.000 0.023 0.000 0.982 438 Q CA 1.413 57.239 55.803 0.038 0.000 0.884 438 Q CB 0.282 29.031 28.738 0.018 0.000 0.933 438 Q HN 0.386 nan 8.270 nan 0.000 0.460 439 K N 0.301 120.724 120.400 0.038 0.000 2.606 439 K HA 0.108 4.429 4.320 0.002 0.000 0.259 439 K C -1.196 175.424 176.600 0.033 0.000 1.001 439 K CA -0.227 56.075 56.287 0.025 0.000 0.881 439 K CB 1.243 33.754 32.500 0.018 0.000 1.288 439 K HN -0.039 nan 8.250 nan 0.000 0.452 440 T N -0.054 114.515 114.554 0.025 0.000 2.899 440 T HA 0.477 4.828 4.350 0.002 0.000 0.284 440 T C -0.474 174.237 174.700 0.018 0.000 1.004 440 T CA -0.595 61.521 62.100 0.027 0.000 1.043 440 T CB 1.092 69.973 68.868 0.021 0.000 1.013 440 T HN 0.400 nan 8.240 nan 0.000 0.518 441 D N 2.404 122.814 120.400 0.017 0.000 2.686 441 D HA 0.370 5.011 4.640 0.002 0.000 0.249 441 D C -2.594 173.710 176.300 0.005 0.000 1.260 441 D CA -1.091 52.914 54.000 0.009 0.000 0.910 441 D CB 1.979 42.784 40.800 0.008 0.000 1.323 441 D HN 0.325 nan 8.370 nan 0.000 0.561 442 P HA 0.064 nan 4.420 nan 0.000 0.273 442 P C 0.423 177.719 177.300 -0.005 0.000 1.258 442 P CA -0.131 62.968 63.100 -0.001 0.000 0.802 442 P CB 0.683 32.382 31.700 -0.002 0.000 1.040 443 K N -1.997 118.398 120.400 -0.009 0.000 3.587 443 K HA -0.194 4.127 4.320 0.002 0.000 0.294 443 K C -0.099 176.490 176.600 -0.019 0.000 1.279 443 K CA 1.392 57.671 56.287 -0.014 0.000 1.004 443 K CB -1.118 31.374 32.500 -0.013 0.000 1.276 443 K HN 0.556 nan 8.250 nan 0.000 0.459 444 D N -0.359 120.032 120.400 -0.017 0.000 3.784 444 D HA 0.177 4.818 4.640 0.002 0.000 0.261 444 D C -2.877 173.416 176.300 -0.012 0.000 1.391 444 D CA -0.916 53.069 54.000 -0.025 0.000 0.797 444 D CB 0.768 41.552 40.800 -0.027 0.000 1.391 444 D HN -0.101 nan 8.370 nan 0.000 0.734 445 P HA 0.272 nan 4.420 nan 0.000 0.269 445 P C -0.208 177.110 177.300 0.031 0.000 1.215 445 P CA -0.262 62.846 63.100 0.014 0.000 0.780 445 P CB 0.789 32.496 31.700 0.012 0.000 0.898 446 A N 2.618 125.484 122.820 0.077 0.000 3.051 446 A HA 0.063 4.384 4.320 0.002 0.000 0.257 446 A C 0.065 177.783 177.584 0.223 0.000 1.785 446 A CA 0.091 52.239 52.037 0.186 0.000 1.420 446 A CB -1.395 17.696 19.000 0.151 0.000 1.063 446 A HN 0.378 nan 8.150 nan 0.000 0.630 447 N N 1.185 119.962 118.700 0.128 0.000 2.707 447 N HA 0.303 5.044 4.740 0.002 0.000 0.235 447 N C -1.164 174.403 175.510 0.096 0.000 1.028 447 N CA 0.011 53.133 53.050 0.119 0.000 0.906 447 N CB 0.590 39.104 38.487 0.046 0.000 1.131 447 N HN 0.413 nan 8.380 nan 0.000 0.509 448 Y N 1.070 121.347 120.300 -0.038 0.000 2.295 448 Y HA 0.481 5.032 4.550 0.002 0.000 0.331 448 Y C 0.954 176.934 175.900 0.133 0.000 1.311 448 Y CA -0.401 57.716 58.100 0.029 0.000 1.430 448 Y CB 1.097 39.554 38.460 -0.005 0.000 1.339 448 Y HN 0.210 nan 8.280 nan 0.000 0.552 449 I N 1.824 122.641 120.570 0.411 0.000 2.607 449 I HA 0.145 4.316 4.170 0.002 0.000 0.290 449 I C -1.240 175.168 176.117 0.485 0.000 1.129 449 I CA -1.111 60.430 61.300 0.402 0.000 1.042 449 I CB 1.956 40.074 38.000 0.196 0.000 1.242 449 I HN 0.281 nan 8.210 nan 0.000 0.421 450 L N 5.718 127.226 121.223 0.476 0.000 2.540 450 L HA -0.017 4.324 4.340 0.002 0.000 0.276 450 L C 0.477 177.402 176.870 0.091 0.000 1.212 450 L CA 1.289 56.150 54.840 0.035 0.000 0.893 450 L CB 0.017 42.236 42.059 0.267 0.000 1.138 450 L HN 0.660 nan 8.230 nan 0.000 0.491 451 H N 3.492 122.477 119.070 -0.141 0.000 2.348 451 H HA 0.604 5.161 4.556 0.002 0.000 0.233 451 H C -0.471 174.743 175.328 -0.191 0.000 0.889 451 H CA 0.530 56.468 56.048 -0.184 0.000 1.034 451 H CB 0.615 30.318 29.762 -0.099 0.000 1.393 451 H HN 0.643 nan 8.280 nan 0.000 0.422 452 A N 0.898 123.649 122.820 -0.114 0.000 2.371 452 A HA 0.627 4.948 4.320 0.002 0.000 0.311 452 A C -1.458 176.106 177.584 -0.034 0.000 1.068 452 A CA -0.553 51.420 52.037 -0.107 0.000 0.744 452 A CB 1.672 20.611 19.000 -0.101 0.000 1.239 452 A HN 0.111 nan 8.150 nan 0.000 0.435 453 V N 4.560 124.527 119.914 0.088 0.000 2.289 453 V HA 0.196 4.317 4.120 0.002 0.000 0.272 453 V C -0.462 175.651 176.094 0.033 0.000 1.026 453 V CA -0.539 61.768 62.300 0.012 0.000 0.807 453 V CB 0.895 32.775 31.823 0.094 0.000 1.044 453 V HN 0.745 nan 8.190 nan 0.000 0.443 454 L N 5.329 126.452 121.223 -0.167 0.000 2.530 454 L HA 0.267 4.608 4.340 0.002 0.000 0.273 454 L C 0.077 176.889 176.870 -0.097 0.000 1.141 454 L CA 0.785 55.483 54.840 -0.237 0.000 0.905 454 L CB 0.616 42.232 42.059 -0.739 0.000 1.202 454 L HN 0.314 nan 8.230 nan 0.000 0.473 455 V N 3.577 123.684 119.914 0.323 0.000 2.581 455 V HA 0.424 4.545 4.120 0.002 0.000 0.303 455 V C -0.421 175.983 176.094 0.517 0.000 1.041 455 V CA -0.828 61.746 62.300 0.456 0.000 0.907 455 V CB 2.054 34.129 31.823 0.419 0.000 0.994 455 V HN 0.803 nan 8.190 nan 0.000 0.442 456 H N 1.830 121.060 119.070 0.267 0.000 2.679 456 H HA 0.671 5.228 4.556 0.002 0.000 0.360 456 H C -0.859 174.447 175.328 -0.036 0.000 1.105 456 H CA -0.181 55.790 56.048 -0.129 0.000 1.196 456 H CB 1.991 31.462 29.762 -0.486 0.000 1.636 456 H HN 0.661 nan 8.280 nan 0.000 0.531 457 S N 3.752 119.019 115.700 -0.721 0.000 2.498 457 S HA 0.782 5.253 4.470 0.002 0.000 0.317 457 S C -0.252 173.945 174.600 -0.672 0.000 1.090 457 S CA 0.446 58.369 58.200 -0.461 0.000 1.089 457 S CB 0.245 63.375 63.200 -0.117 0.000 0.997 457 S HN 1.315 nan 8.310 nan 0.000 0.470 458 G N 3.994 112.532 108.800 -0.436 0.000 2.339 458 G HA2 0.158 4.119 3.960 0.002 0.000 0.275 458 G HA3 0.158 4.119 3.960 0.002 0.000 0.275 458 G C -1.335 173.366 174.900 -0.332 0.000 1.323 458 G CA -0.431 44.454 45.100 -0.357 0.000 0.927 458 G HN 0.603 nan 8.290 nan 0.000 0.486 459 D N -1.312 118.872 120.400 -0.360 0.000 2.466 459 D HA 0.288 4.929 4.640 0.002 0.000 0.271 459 D C 1.471 177.714 176.300 -0.095 0.000 1.193 459 D CA -0.087 53.739 54.000 -0.290 0.000 1.103 459 D CB 1.128 41.715 40.800 -0.355 0.000 1.184 459 D HN 0.388 nan 8.370 nan 0.000 0.593 460 N N -1.261 117.304 118.700 -0.225 0.000 2.368 460 N HA -0.081 4.660 4.740 0.002 0.000 0.178 460 N C 0.505 175.883 175.510 -0.220 0.000 1.021 460 N CA 0.185 53.073 53.050 -0.270 0.000 0.875 460 N CB 0.115 38.295 38.487 -0.511 0.000 1.020 460 N HN 0.270 nan 8.380 nan 0.000 0.433 461 H N 0.032 119.136 119.070 0.058 0.000 2.660 461 H HA 0.386 4.943 4.556 0.002 0.000 0.310 461 H C 0.325 175.690 175.328 0.060 0.000 1.080 461 H CA 0.456 56.536 56.048 0.054 0.000 1.145 461 H CB -0.031 29.750 29.762 0.031 0.000 1.432 461 H HN 0.372 nan 8.280 nan 0.000 0.542 462 G N -1.251 107.638 108.800 0.147 0.000 2.337 462 G HA2 0.387 4.348 3.960 0.002 0.000 0.310 462 G HA3 0.387 4.348 3.960 0.002 0.000 0.310 462 G C -0.643 174.370 174.900 0.188 0.000 1.534 462 G CA -0.316 44.880 45.100 0.160 0.000 0.982 462 G HN 0.601 nan 8.290 nan 0.000 0.672 463 G N -1.013 107.941 108.800 0.256 0.000 2.320 463 G HA2 0.634 4.595 3.960 0.002 0.000 0.296 463 G HA3 0.634 4.595 3.960 0.002 0.000 0.296 463 G C -1.890 173.174 174.900 0.272 0.000 1.306 463 G CA -0.168 45.061 45.100 0.215 0.000 0.836 463 G HN 1.581 nan 8.290 nan 0.000 0.517 464 H N -1.014 118.011 119.070 -0.075 0.000 2.495 464 H HA 0.740 5.297 4.556 0.002 0.000 0.348 464 H C -1.480 173.871 175.328 0.038 0.000 1.113 464 H CA -0.694 55.396 56.048 0.070 0.000 1.195 464 H CB 1.318 31.086 29.762 0.010 0.000 1.521 464 H HN 0.414 nan 8.280 nan 0.000 0.509 465 Y N 3.599 123.707 120.300 -0.320 0.000 2.328 465 Y HA 0.500 5.051 4.550 0.002 0.000 0.337 465 Y C -0.521 175.274 175.900 -0.175 0.000 0.966 465 Y CA -0.659 57.397 58.100 -0.072 0.000 1.136 465 Y CB 1.268 39.755 38.460 0.044 0.000 1.170 465 Y HN 0.330 nan 8.280 nan 0.000 0.470 466 V N 3.657 123.662 119.914 0.151 0.000 3.001 466 V HA 0.688 4.809 4.120 0.002 0.000 0.314 466 V C -1.040 175.159 176.094 0.174 0.000 1.099 466 V CA -1.062 61.303 62.300 0.108 0.000 0.989 466 V CB 2.489 34.371 31.823 0.099 0.000 1.040 466 V HN 0.444 nan 8.190 nan 0.000 0.434 467 V N 2.509 122.460 119.914 0.062 0.000 2.760 467 V HA 0.654 4.775 4.120 0.002 0.000 0.309 467 V C -1.865 174.234 176.094 0.008 0.000 1.077 467 V CA -0.347 62.008 62.300 0.092 0.000 0.910 467 V CB 2.009 33.853 31.823 0.035 0.000 1.008 467 V HN 0.743 nan 8.190 nan 0.000 0.424 468 Y N 5.833 126.239 120.300 0.177 0.000 2.420 468 Y HA 0.821 5.372 4.550 0.002 0.000 0.334 468 Y C 0.042 176.090 175.900 0.247 0.000 1.094 468 Y CA -0.748 57.545 58.100 0.321 0.000 1.126 468 Y CB 1.910 40.563 38.460 0.321 0.000 1.217 468 Y HN 0.489 nan 8.280 nan 0.000 0.462 469 L N 2.167 123.578 121.223 0.313 0.000 2.506 469 L HA 0.400 4.741 4.340 0.002 0.000 0.257 469 L C -0.949 175.582 176.870 -0.564 0.000 0.964 469 L CA -0.850 53.779 54.840 -0.352 0.000 0.836 469 L CB 2.534 44.089 42.059 -0.840 0.000 1.384 469 L HN 0.769 nan 8.230 nan 0.000 0.410 470 N N 0.356 118.419 118.700 -1.062 0.000 2.886 470 N HA 0.290 5.031 4.740 0.002 0.000 0.285 470 N C -2.554 172.688 175.510 -0.446 0.000 1.706 470 N CA -1.511 51.013 53.050 -0.878 0.000 0.904 470 N CB 1.121 38.797 38.487 -1.353 0.000 1.224 470 N HN 0.198 nan 8.380 nan 0.000 0.488 471 P HA -0.305 nan 4.420 nan 0.000 0.221 471 P C 0.798 178.267 177.300 0.282 0.000 1.107 471 P CA 1.982 65.151 63.100 0.115 0.000 0.986 471 P CB 0.163 32.026 31.700 0.273 0.000 0.774 472 K N -2.322 118.177 120.400 0.166 0.000 2.442 472 K HA 0.084 4.405 4.320 0.002 0.000 0.198 472 K C 1.407 178.043 176.600 0.061 0.000 1.042 472 K CA 0.894 57.247 56.287 0.111 0.000 0.958 472 K CB -0.577 31.975 32.500 0.087 0.000 0.766 472 K HN 0.340 nan 8.250 nan 0.000 0.474 473 G N 1.820 110.652 108.800 0.053 0.000 2.143 473 G HA2 -0.276 3.685 3.960 0.002 0.000 0.249 473 G HA3 -0.276 3.685 3.960 0.002 0.000 0.249 473 G C 0.368 175.264 174.900 -0.006 0.000 0.981 473 G CA 0.477 45.595 45.100 0.030 0.000 0.665 473 G HN 0.276 nan 8.290 nan 0.000 0.528 474 D N 0.014 120.402 120.400 -0.021 0.000 2.123 474 D HA 0.228 4.869 4.640 0.002 0.000 0.196 474 D C 2.339 178.644 176.300 0.009 0.000 0.992 474 D CA 2.886 56.885 54.000 -0.002 0.000 0.833 474 D CB -0.375 40.430 40.800 0.008 0.000 0.954 474 D HN 1.589 nan 8.370 nan 0.000 0.455 475 G N -1.221 107.548 108.800 -0.052 0.000 2.184 475 G HA2 -0.197 3.764 3.960 0.002 0.000 0.206 475 G HA3 -0.197 3.764 3.960 0.002 0.000 0.206 475 G C 0.021 175.002 174.900 0.135 0.000 0.995 475 G CA -0.191 44.954 45.100 0.075 0.000 0.651 475 G HN 0.138 nan 8.290 nan 0.000 0.511 476 K N 0.741 121.149 120.400 0.013 0.000 2.266 476 K HA 0.406 4.727 4.320 0.002 0.000 0.274 476 K C -0.323 176.298 176.600 0.035 0.000 1.090 476 K CA -0.561 55.783 56.287 0.094 0.000 0.925 476 K CB 0.418 32.961 32.500 0.071 0.000 1.225 476 K HN 0.298 nan 8.250 nan 0.000 0.458 477 W N 1.547 122.890 121.300 0.072 0.000 2.283 477 W HA 0.313 4.974 4.660 0.002 0.000 0.341 477 W C 0.289 176.858 176.519 0.083 0.000 1.206 477 W CA -0.309 57.089 57.345 0.087 0.000 1.294 477 W CB 0.879 30.402 29.460 0.105 0.000 1.154 477 W HN 0.320 nan 8.180 nan 0.000 0.613 478 C N 1.698 121.203 119.300 0.342 0.000 2.783 478 C HA 0.365 4.826 4.460 0.002 0.000 0.312 478 C C -0.335 174.697 174.990 0.069 0.000 1.182 478 C CA -1.468 57.598 59.018 0.081 0.000 1.432 478 C CB 1.446 29.074 27.740 -0.186 0.000 1.933 478 C HN 0.602 nan 8.230 nan 0.000 0.473 479 K N 2.633 122.940 120.400 -0.154 0.000 2.268 479 K HA 0.501 4.822 4.320 0.002 0.000 0.276 479 K C -1.444 174.934 176.600 -0.370 0.000 1.080 479 K CA -0.198 55.895 56.287 -0.324 0.000 0.910 479 K CB 0.276 32.595 32.500 -0.301 0.000 1.163 479 K HN 0.530 nan 8.250 nan 0.000 0.465 480 F N 3.227 122.990 119.950 -0.311 0.000 2.375 480 F HA 0.154 4.682 4.527 0.002 0.000 0.362 480 F C 0.435 176.141 175.800 -0.156 0.000 1.129 480 F CA -0.818 57.066 58.000 -0.194 0.000 1.154 480 F CB 0.873 39.766 39.000 -0.178 0.000 1.205 480 F HN 0.463 nan 8.300 nan 0.000 0.513 481 D N 3.697 124.105 120.400 0.014 0.000 2.551 481 D HA 0.218 4.858 4.640 0.002 0.000 0.294 481 D C 0.193 176.538 176.300 0.076 0.000 1.201 481 D CA -0.096 53.934 54.000 0.049 0.000 0.941 481 D CB -0.066 40.763 40.800 0.049 0.000 0.995 481 D HN 0.558 nan 8.370 nan 0.000 0.502 482 D N 0.820 121.267 120.400 0.079 0.000 4.344 482 D HA -0.305 4.336 4.640 0.002 0.000 0.144 482 D C 0.773 177.110 176.300 0.061 0.000 0.730 482 D CA 2.203 56.245 54.000 0.068 0.000 1.156 482 D CB -0.863 39.982 40.800 0.076 0.000 0.570 482 D HN 0.566 nan 8.370 nan 0.000 0.533 483 D N 0.284 120.714 120.400 0.049 0.000 2.355 483 D HA 0.181 4.822 4.640 0.002 0.000 0.218 483 D C 0.204 176.515 176.300 0.018 0.000 1.004 483 D CA 0.206 54.226 54.000 0.034 0.000 0.880 483 D CB 0.213 41.031 40.800 0.030 0.000 0.911 483 D HN 0.239 nan 8.370 nan 0.000 0.528 484 V N 1.368 121.288 119.914 0.010 0.000 2.326 484 V HA 0.318 4.439 4.120 0.002 0.000 0.281 484 V C -0.465 175.584 176.094 -0.076 0.000 1.015 484 V CA -0.963 61.325 62.300 -0.021 0.000 0.823 484 V CB 1.835 33.652 31.823 -0.010 0.000 1.009 484 V HN -0.026 nan 8.190 nan 0.000 0.436 485 V N 4.789 124.624 119.914 -0.131 0.000 2.334 485 V HA 0.629 4.750 4.120 0.002 0.000 0.281 485 V C 0.292 176.236 176.094 -0.250 0.000 1.016 485 V CA -0.224 61.888 62.300 -0.313 0.000 0.832 485 V CB 1.484 33.031 31.823 -0.460 0.000 0.999 485 V HN 0.952 nan 8.190 nan 0.000 0.439 486 S N 4.746 120.302 115.700 -0.240 0.000 2.638 486 S HA 0.715 5.186 4.470 0.002 0.000 0.302 486 S C -0.504 174.025 174.600 -0.117 0.000 1.096 486 S CA -1.080 57.041 58.200 -0.132 0.000 0.953 486 S CB 2.101 65.258 63.200 -0.071 0.000 1.107 486 S HN 0.584 nan 8.310 nan 0.000 0.503 487 R N 0.159 120.638 120.500 -0.036 0.000 2.308 487 R HA 0.539 4.880 4.340 0.002 0.000 0.305 487 R C 0.170 176.501 176.300 0.052 0.000 1.053 487 R CA -0.354 55.760 56.100 0.022 0.000 0.957 487 R CB 0.402 30.727 30.300 0.043 0.000 1.022 487 R HN 0.942 nan 8.270 nan 0.000 0.461 488 C N 0.142 119.510 119.300 0.114 0.000 3.363 488 C HA 0.763 5.224 4.460 0.002 0.000 0.364 488 C C 0.460 175.510 174.990 0.101 0.000 2.827 488 C CA -0.688 58.398 59.018 0.112 0.000 1.656 488 C CB 1.148 29.005 27.740 0.196 0.000 3.126 488 C HN 0.817 nan 8.230 nan 0.000 0.506 489 T N -1.818 112.744 114.554 0.013 0.000 2.932 489 T HA 0.473 4.824 4.350 0.002 0.000 0.289 489 T C 0.228 174.806 174.700 -0.203 0.000 1.039 489 T CA -0.706 61.364 62.100 -0.049 0.000 1.024 489 T CB 1.364 70.162 68.868 -0.117 0.000 1.090 489 T HN 0.758 nan 8.240 nan 0.000 0.496 490 K N 0.352 120.634 120.400 -0.196 0.000 2.360 490 K HA -0.075 4.246 4.320 0.002 0.000 0.201 490 K C 1.604 177.900 176.600 -0.506 0.000 1.046 490 K CA 1.128 57.123 56.287 -0.488 0.000 0.945 490 K CB -0.014 32.430 32.500 -0.094 0.000 0.750 490 K HN 0.591 nan 8.250 nan 0.000 0.464 491 E N 1.145 121.130 120.200 -0.358 0.000 2.076 491 E HA -0.156 4.194 4.350 0.002 0.000 0.190 491 E C 1.615 177.943 176.600 -0.455 0.000 0.979 491 E CA 1.229 57.427 56.400 -0.336 0.000 0.807 491 E CB 0.081 29.639 29.700 -0.237 0.000 0.761 491 E HN 0.462 nan 8.360 nan 0.000 0.454 492 E N -0.090 119.746 120.200 -0.607 0.000 2.481 492 E HA 0.091 4.442 4.350 0.002 0.000 0.195 492 E C 1.587 177.738 176.600 -0.748 0.000 1.047 492 E CA 0.688 56.708 56.400 -0.634 0.000 0.867 492 E CB 0.231 29.642 29.700 -0.481 0.000 0.858 492 E HN 0.178 nan 8.360 nan 0.000 0.513 493 A N 1.179 123.497 122.820 -0.837 0.000 1.924 493 A HA 0.168 4.489 4.320 0.002 0.000 0.211 493 A C 1.978 179.120 177.584 -0.736 0.000 1.198 493 A CA 0.477 51.847 52.037 -1.111 0.000 0.657 493 A CB -0.077 17.949 19.000 -1.622 0.000 0.852 493 A HN 0.204 nan 8.150 nan 0.000 0.454 494 I N -1.182 119.003 120.570 -0.642 0.000 3.325 494 I HA 0.006 4.177 4.170 0.002 0.000 0.237 494 I C 2.211 177.834 176.117 -0.824 0.000 1.068 494 I CA 0.286 61.312 61.300 -0.457 0.000 1.511 494 I CB -0.524 37.228 38.000 -0.412 0.000 1.409 494 I HN 0.140 nan 8.210 nan 0.000 0.464 495 E N 1.093 120.769 120.200 -0.873 0.000 2.065 495 E HA -0.272 4.079 4.350 0.002 0.000 0.201 495 E C 1.794 178.011 176.600 -0.639 0.000 1.016 495 E CA 1.882 57.661 56.400 -1.035 0.000 0.818 495 E CB -0.826 28.607 29.700 -0.445 0.000 0.749 495 E HN 0.564 nan 8.360 nan 0.000 0.453 496 H N 0.165 118.952 119.070 -0.472 0.000 2.572 496 H HA 0.137 4.694 4.556 0.002 0.000 0.278 496 H C 0.549 175.770 175.328 -0.179 0.000 1.050 496 H CA 0.218 56.104 56.048 -0.271 0.000 1.168 496 H CB -0.155 29.472 29.762 -0.225 0.000 1.316 496 H HN 0.076 nan 8.280 nan 0.000 0.610 497 N N -1.018 117.643 118.700 -0.066 0.000 2.194 497 N HA 0.028 4.769 4.740 0.002 0.000 0.231 497 N C 0.428 176.170 175.510 0.387 0.000 1.247 497 N CA -0.004 53.136 53.050 0.150 0.000 0.884 497 N CB 0.677 39.282 38.487 0.196 0.000 1.146 497 N HN 0.400 nan 8.380 nan 0.000 0.516 498 Y N 0.683 121.010 120.300 0.046 0.000 2.433 498 Y HA 0.128 4.679 4.550 0.002 0.000 0.250 498 Y C 1.961 177.935 175.900 0.124 0.000 1.027 498 Y CA 0.145 58.280 58.100 0.057 0.000 1.040 498 Y CB -0.222 38.177 38.460 -0.102 0.000 1.033 498 Y HN -0.066 nan 8.280 nan 0.000 0.469 499 G N -0.649 108.308 108.800 0.261 0.000 2.532 499 G HA2 0.424 4.385 3.960 0.002 0.000 0.291 499 G HA3 0.424 4.385 3.960 0.002 0.000 0.291 499 G C -0.662 174.303 174.900 0.109 0.000 1.349 499 G CA -0.147 45.049 45.100 0.160 0.000 1.038 499 G HN 0.417 nan 8.290 nan 0.000 0.518 500 G N -2.236 106.617 108.800 0.088 0.000 2.395 500 G HA2 0.493 4.454 3.960 0.002 0.000 0.283 500 G HA3 0.493 4.454 3.960 0.002 0.000 0.283 500 G C -0.429 174.535 174.900 0.107 0.000 1.178 500 G CA 0.058 45.201 45.100 0.071 0.000 0.837 500 G HN 1.195 nan 8.290 nan 0.000 0.518 501 H N -0.185 118.866 119.070 -0.032 0.000 4.135 501 H HA -0.176 4.381 4.556 0.002 0.000 0.298 501 H C 0.000 175.304 175.328 -0.041 0.000 0.730 501 H CA 0.418 56.437 56.048 -0.048 0.000 0.850 501 H CB -0.136 29.593 29.762 -0.055 0.000 1.269 501 H HN 0.650 nan 8.280 nan 0.000 0.324 502 D N 2.376 122.734 120.400 -0.070 0.000 2.354 502 D HA -0.063 4.578 4.640 0.002 0.000 0.238 502 D C 1.218 177.600 176.300 0.137 0.000 1.250 502 D CA 0.690 54.694 54.000 0.006 0.000 0.911 502 D CB 0.778 41.537 40.800 -0.068 0.000 1.163 502 D HN 0.747 nan 8.370 nan 0.000 0.456 503 D N -0.122 120.311 120.400 0.055 0.000 2.269 503 D HA -0.152 4.489 4.640 0.002 0.000 0.208 503 D C -0.015 176.328 176.300 0.071 0.000 0.963 503 D CA 0.477 54.507 54.000 0.049 0.000 0.864 503 D CB 0.155 40.962 40.800 0.012 0.000 0.936 503 D HN 0.169 nan 8.370 nan 0.000 0.505 504 D N 0.343 120.782 120.400 0.065 0.000 2.336 504 D HA 0.016 4.657 4.640 0.002 0.000 0.249 504 D C 1.074 177.440 176.300 0.109 0.000 1.213 504 D CA -0.163 53.870 54.000 0.056 0.000 0.870 504 D CB 0.864 41.677 40.800 0.021 0.000 1.076 504 D HN 0.201 nan 8.370 nan 0.000 0.483 505 L N 2.897 124.200 121.223 0.133 0.000 2.610 505 L HA -0.082 4.259 4.340 0.002 0.000 0.232 505 L C 2.163 179.107 176.870 0.122 0.000 1.149 505 L CA 0.302 55.267 54.840 0.209 0.000 0.872 505 L CB -0.180 41.938 42.059 0.098 0.000 0.992 505 L HN 0.344 nan 8.230 nan 0.000 0.447 506 S N -1.699 114.034 115.700 0.056 0.000 2.470 506 S HA 0.049 4.520 4.470 0.002 0.000 0.222 506 S C 0.858 175.455 174.600 -0.004 0.000 1.024 506 S CA -0.273 57.943 58.200 0.027 0.000 0.931 506 S CB -0.187 63.025 63.200 0.018 0.000 0.791 506 S HN 0.035 nan 8.310 nan 0.000 0.513 507 V N 4.309 124.200 119.914 -0.040 0.000 2.479 507 V HA 0.219 4.340 4.120 0.002 0.000 0.281 507 V C 1.407 177.395 176.094 -0.177 0.000 1.031 507 V CA -0.408 61.841 62.300 -0.084 0.000 1.038 507 V CB 0.611 32.376 31.823 -0.096 0.000 0.981 507 V HN 0.385 nan 8.190 nan 0.000 0.478 508 R N 2.809 123.256 120.500 -0.089 0.000 2.057 508 R HA 0.022 4.363 4.340 0.002 0.000 0.229 508 R C 0.136 176.214 176.300 -0.370 0.000 1.136 508 R CA 1.206 57.230 56.100 -0.127 0.000 0.952 508 R CB -0.211 30.171 30.300 0.136 0.000 0.848 508 R HN 0.764 nan 8.270 nan 0.000 0.430 509 H N -1.332 117.660 119.070 -0.130 0.000 2.689 509 H HA 0.263 4.820 4.556 0.002 0.000 0.346 509 H C -0.218 175.039 175.328 -0.118 0.000 1.037 509 H CA -1.050 54.924 56.048 -0.124 0.000 1.234 509 H CB 1.356 31.061 29.762 -0.096 0.000 1.572 509 H HN 0.300 nan 8.280 nan 0.000 0.524 510 C N 0.937 120.219 119.300 -0.030 0.000 2.325 510 C HA 0.702 5.163 4.460 0.002 0.000 0.370 510 C C 0.929 175.931 174.990 0.021 0.000 1.217 510 C CA -0.791 58.219 59.018 -0.013 0.000 2.254 510 C CB 1.179 28.899 27.740 -0.034 0.000 2.282 510 C HN 0.773 nan 8.230 nan 0.000 0.564 511 T N 2.552 117.137 114.554 0.052 0.000 2.870 511 T HA 0.394 4.745 4.350 0.002 0.000 0.300 511 T C -0.058 174.715 174.700 0.121 0.000 0.989 511 T CA 0.119 62.273 62.100 0.091 0.000 1.139 511 T CB -0.650 68.316 68.868 0.163 0.000 0.920 511 T HN 0.984 nan 8.240 nan 0.000 0.537 512 N N 1.671 120.466 118.700 0.159 0.000 2.416 512 N HA 0.673 5.414 4.740 0.002 0.000 0.276 512 N C -1.177 174.501 175.510 0.281 0.000 1.261 512 N CA -1.302 51.874 53.050 0.210 0.000 0.790 512 N CB 1.605 40.202 38.487 0.184 0.000 1.554 512 N HN 0.547 nan 8.380 nan 0.000 0.481 513 A N 0.473 123.467 122.820 0.289 0.000 2.371 513 A HA 0.316 4.637 4.320 0.002 0.000 0.257 513 A C -0.547 177.178 177.584 0.236 0.000 1.089 513 A CA -0.318 51.844 52.037 0.208 0.000 0.794 513 A CB -0.475 18.553 19.000 0.047 0.000 1.029 513 A HN 0.923 nan 8.150 nan 0.000 0.488 514 Y N -0.649 119.713 120.300 0.102 0.000 2.666 514 Y HA 0.653 5.204 4.550 0.002 0.000 0.260 514 Y C -0.427 175.493 175.900 0.034 0.000 1.089 514 Y CA -0.626 57.540 58.100 0.111 0.000 1.246 514 Y CB 0.201 38.824 38.460 0.273 0.000 1.353 514 Y HN 0.514 nan 8.280 nan 0.000 0.558 515 M N 1.833 121.158 119.600 -0.460 0.000 2.346 515 M HA 0.503 4.984 4.480 0.002 0.000 0.287 515 M C -2.731 173.358 176.300 -0.351 0.000 1.100 515 M CA -0.438 54.612 55.300 -0.418 0.000 0.950 515 M CB 1.906 34.154 32.600 -0.588 0.000 1.815 515 M HN 0.212 nan 8.290 nan 0.000 0.497 516 L N 4.705 125.782 121.223 -0.243 0.000 2.362 516 L HA 0.797 5.138 4.340 0.002 0.000 0.271 516 L C -1.060 175.731 176.870 -0.132 0.000 1.002 516 L CA -1.129 53.559 54.840 -0.253 0.000 0.818 516 L CB 2.298 44.215 42.059 -0.236 0.000 1.298 516 L HN 0.451 nan 8.230 nan 0.000 0.420 517 V N 2.657 122.473 119.914 -0.163 0.000 2.325 517 V HA 0.366 4.487 4.120 0.002 0.000 0.280 517 V C -0.922 175.181 176.094 0.015 0.000 1.016 517 V CA -0.525 61.810 62.300 0.058 0.000 0.818 517 V CB 0.817 32.731 31.823 0.151 0.000 1.019 517 V HN 0.432 nan 8.190 nan 0.000 0.434 518 Y N 4.428 124.874 120.300 0.242 0.000 2.361 518 Y HA 0.695 5.246 4.550 0.002 0.000 0.332 518 Y C 0.292 176.363 175.900 0.286 0.000 1.101 518 Y CA -0.656 57.611 58.100 0.279 0.000 1.137 518 Y CB 1.750 40.391 38.460 0.302 0.000 1.207 518 Y HN 0.434 nan 8.280 nan 0.000 0.463 519 I N 2.902 123.650 120.570 0.297 0.000 2.569 519 I HA 0.421 4.592 4.170 0.002 0.000 0.296 519 I C -0.080 175.904 176.117 -0.221 0.000 1.028 519 I CA -1.173 60.125 61.300 -0.004 0.000 1.082 519 I CB 1.723 39.641 38.000 -0.136 0.000 1.264 519 I HN 0.495 nan 8.210 nan 0.000 0.429 520 R N 2.807 122.958 120.500 -0.582 0.000 2.861 520 R HA 0.020 4.361 4.340 0.002 0.000 0.268 520 R C 0.872 176.985 176.300 -0.312 0.000 1.027 520 R CA 0.090 55.766 56.100 -0.708 0.000 1.163 520 R CB 0.659 30.571 30.300 -0.648 0.000 1.060 520 R HN 0.692 nan 8.270 nan 0.000 0.483 521 E N 0.248 120.311 120.200 -0.228 0.000 2.122 521 E HA -0.105 4.246 4.350 0.002 0.000 0.190 521 E C 1.584 178.116 176.600 -0.114 0.000 0.977 521 E CA 1.209 57.540 56.400 -0.116 0.000 0.820 521 E CB 0.211 29.872 29.700 -0.065 0.000 0.770 521 E HN 0.625 nan 8.360 nan 0.000 0.462 522 S N 0.161 115.781 115.700 -0.133 0.000 2.561 522 S HA 0.042 4.513 4.470 0.002 0.000 0.225 522 S C 1.400 175.928 174.600 -0.121 0.000 0.977 522 S CA 0.398 58.533 58.200 -0.108 0.000 0.926 522 S CB 0.161 63.302 63.200 -0.097 0.000 0.769 522 S HN 0.029 nan 8.310 nan 0.000 0.533 523 K N 0.620 120.924 120.400 -0.160 0.000 2.402 523 K HA 0.412 4.733 4.320 0.002 0.000 0.203 523 K C 1.528 178.035 176.600 -0.155 0.000 1.077 523 K CA -0.091 56.099 56.287 -0.162 0.000 1.051 523 K CB -0.289 32.088 32.500 -0.206 0.000 0.907 523 K HN 0.334 nan 8.250 nan 0.000 0.554 524 L N 1.211 122.347 121.223 -0.144 0.000 1.990 524 L HA -0.240 4.101 4.340 0.002 0.000 0.213 524 L C 2.086 178.892 176.870 -0.107 0.000 1.072 524 L CA 1.549 56.312 54.840 -0.128 0.000 0.755 524 L CB -0.709 41.294 42.059 -0.093 0.000 0.889 524 L HN 0.074 nan 8.230 nan 0.000 0.432 525 S N -0.958 114.691 115.700 -0.084 0.000 2.402 525 S HA -0.271 4.200 4.470 0.002 0.000 0.233 525 S C 1.850 176.405 174.600 -0.074 0.000 1.030 525 S CA 1.734 59.894 58.200 -0.067 0.000 1.003 525 S CB -0.249 62.919 63.200 -0.054 0.000 0.813 525 S HN 0.460 nan 8.310 nan 0.000 0.477 526 E N 0.158 120.304 120.200 -0.089 0.000 2.307 526 E HA 0.016 4.367 4.350 0.002 0.000 0.195 526 E C 1.714 178.248 176.600 -0.110 0.000 0.975 526 E CA 0.250 56.596 56.400 -0.090 0.000 0.878 526 E CB 0.246 29.895 29.700 -0.087 0.000 0.845 526 E HN 0.317 nan 8.360 nan 0.000 0.488 527 V N 1.287 121.119 119.914 -0.138 0.000 2.346 527 V HA -0.112 4.009 4.120 0.002 0.000 0.244 527 V C 1.685 177.683 176.094 -0.160 0.000 1.037 527 V CA 0.977 63.177 62.300 -0.166 0.000 1.029 527 V CB -0.162 31.532 31.823 -0.216 0.000 0.663 527 V HN 0.257 nan 8.190 nan 0.000 0.454 528 L N 1.608 122.742 121.223 -0.148 0.000 2.727 528 L HA 0.199 4.540 4.340 0.002 0.000 0.237 528 L C 0.387 177.208 176.870 -0.081 0.000 1.370 528 L CA 0.078 54.849 54.840 -0.115 0.000 1.248 528 L CB -0.707 41.294 42.059 -0.096 0.000 1.556 528 L HN 0.401 nan 8.230 nan 0.000 0.420 529 Q N 1.267 121.008 119.800 -0.098 0.000 2.332 529 Q HA 0.309 4.650 4.340 0.002 0.000 0.263 529 Q C 0.469 176.424 176.000 -0.075 0.000 0.979 529 Q CA -0.375 55.380 55.803 -0.081 0.000 0.885 529 Q CB 1.461 30.145 28.738 -0.089 0.000 1.218 529 Q HN 0.539 nan 8.270 nan 0.000 0.405 530 A N 3.446 126.237 122.820 -0.048 0.000 2.475 530 A HA 0.240 4.561 4.320 0.002 0.000 0.293 530 A C -0.107 177.446 177.584 -0.052 0.000 1.252 530 A CA -0.452 51.562 52.037 -0.038 0.000 0.920 530 A CB -0.071 18.919 19.000 -0.016 0.000 1.125 530 A HN 0.529 nan 8.150 nan 0.000 0.528 531 V N 3.983 123.846 119.914 -0.085 0.000 2.555 531 V HA 0.302 4.423 4.120 0.002 0.000 0.286 531 V C 1.079 177.135 176.094 -0.062 0.000 1.044 531 V CA 0.282 62.530 62.300 -0.087 0.000 1.026 531 V CB 0.787 32.516 31.823 -0.157 0.000 0.981 531 V HN 0.977 nan 8.190 nan 0.000 0.480 532 T N 0.140 114.673 114.554 -0.036 0.000 2.943 532 T HA 0.263 4.614 4.350 0.002 0.000 0.284 532 T C 0.664 175.280 174.700 -0.141 0.000 1.015 532 T CA -0.699 61.360 62.100 -0.069 0.000 1.042 532 T CB 1.497 70.378 68.868 0.021 0.000 1.055 532 T HN 0.602 nan 8.240 nan 0.000 0.500 533 D N -0.621 119.596 120.400 -0.306 0.000 2.392 533 D HA -0.082 4.559 4.640 0.002 0.000 0.228 533 D C 0.873 176.984 176.300 -0.315 0.000 1.003 533 D CA 0.633 54.451 54.000 -0.304 0.000 0.917 533 D CB 0.088 40.719 40.800 -0.282 0.000 0.890 533 D HN 0.561 nan 8.370 nan 0.000 0.532 534 H N -0.732 118.358 119.070 0.033 0.000 2.648 534 H HA 0.082 4.639 4.556 0.002 0.000 0.265 534 H C 0.741 176.096 175.328 0.044 0.000 0.961 534 H CA 0.014 56.083 56.048 0.035 0.000 1.185 534 H CB 0.471 30.249 29.762 0.027 0.000 1.449 534 H HN 0.158 nan 8.280 nan 0.000 0.523 535 D N 1.231 121.705 120.400 0.124 0.000 2.358 535 D HA 0.053 4.694 4.640 0.002 0.000 0.241 535 D C 0.437 176.854 176.300 0.195 0.000 1.094 535 D CA 0.413 54.504 54.000 0.150 0.000 0.907 535 D CB 0.462 41.347 40.800 0.141 0.000 0.893 535 D HN 0.398 nan 8.370 nan 0.000 0.528 536 I N 1.288 121.904 120.570 0.077 0.000 2.389 536 I HA 0.236 4.407 4.170 0.002 0.000 0.288 536 I C -2.410 173.729 176.117 0.036 0.000 0.999 536 I CA -2.330 58.943 61.300 -0.044 0.000 1.129 536 I CB 1.898 39.731 38.000 -0.278 0.000 1.288 536 I HN -0.440 nan 8.210 nan 0.000 0.444 537 P HA 0.045 nan 4.420 nan 0.000 0.267 537 P C 0.357 177.682 177.300 0.042 0.000 1.209 537 P CA -0.226 62.909 63.100 0.060 0.000 0.763 537 P CB 0.609 32.350 31.700 0.067 0.000 0.816 538 Q N 2.280 122.105 119.800 0.042 0.000 2.181 538 Q HA -0.236 4.105 4.340 0.002 0.000 0.205 538 Q C 1.832 177.839 176.000 0.011 0.000 0.980 538 Q CA 1.652 57.474 55.803 0.032 0.000 0.862 538 Q CB -0.132 28.626 28.738 0.033 0.000 0.905 538 Q HN 0.602 nan 8.270 nan 0.000 0.429 539 Q N -0.192 119.615 119.800 0.011 0.000 2.084 539 Q HA -0.136 4.205 4.340 0.002 0.000 0.202 539 Q C 1.939 177.930 176.000 -0.015 0.000 0.978 539 Q CA 0.906 56.709 55.803 -0.001 0.000 0.844 539 Q CB -0.071 28.671 28.738 0.007 0.000 0.898 539 Q HN 0.300 nan 8.270 nan 0.000 0.426 540 L N 0.306 121.525 121.223 -0.006 0.000 2.156 540 L HA -0.056 4.285 4.340 0.002 0.000 0.208 540 L C 1.971 178.786 176.870 -0.092 0.000 1.095 540 L CA 1.089 55.914 54.840 -0.025 0.000 0.770 540 L CB -0.537 41.537 42.059 0.024 0.000 0.914 540 L HN 0.183 nan 8.230 nan 0.000 0.439 541 V N 0.011 119.889 119.914 -0.060 0.000 2.759 541 V HA -0.197 3.924 4.120 0.002 0.000 0.256 541 V C 2.376 178.368 176.094 -0.169 0.000 1.080 541 V CA 1.553 63.797 62.300 -0.094 0.000 1.101 541 V CB -0.400 31.462 31.823 0.064 0.000 0.698 541 V HN 0.457 nan 8.190 nan 0.000 0.477 542 E N -0.254 119.882 120.200 -0.107 0.000 2.307 542 E HA -0.078 4.273 4.350 0.002 0.000 0.195 542 E C 2.262 178.798 176.600 -0.106 0.000 0.975 542 E CA 0.085 56.430 56.400 -0.093 0.000 0.878 542 E CB 0.206 29.877 29.700 -0.049 0.000 0.845 542 E HN 0.442 nan 8.360 nan 0.000 0.488 543 R N 0.985 121.421 120.500 -0.107 0.000 2.070 543 R HA -0.118 4.223 4.340 0.002 0.000 0.232 543 R C 2.058 178.283 176.300 -0.125 0.000 1.138 543 R CA 1.641 57.685 56.100 -0.093 0.000 0.936 543 R CB -0.647 29.608 30.300 -0.074 0.000 0.839 543 R HN 0.133 nan 8.270 nan 0.000 0.429 544 L N 0.266 121.373 121.223 -0.194 0.000 2.191 544 L HA -0.097 4.244 4.340 0.002 0.000 0.212 544 L C 2.782 179.513 176.870 -0.233 0.000 1.103 544 L CA 1.417 56.117 54.840 -0.234 0.000 0.769 544 L CB -0.611 41.217 42.059 -0.384 0.000 0.908 544 L HN 0.405 nan 8.230 nan 0.000 0.438 545 Q N 0.138 119.787 119.800 -0.250 0.000 2.167 545 Q HA -0.232 4.109 4.340 0.002 0.000 0.202 545 Q C 2.199 178.142 176.000 -0.096 0.000 0.970 545 Q CA 1.437 57.138 55.803 -0.170 0.000 0.855 545 Q CB 0.134 28.787 28.738 -0.143 0.000 0.911 545 Q HN 0.512 nan 8.270 nan 0.000 0.438 546 E N 0.279 120.427 120.200 -0.087 0.000 2.112 546 E HA -0.172 4.179 4.350 0.002 0.000 0.190 546 E C 1.366 177.936 176.600 -0.049 0.000 0.979 546 E CA 0.707 57.073 56.400 -0.057 0.000 0.814 546 E CB 0.191 29.861 29.700 -0.049 0.000 0.762 546 E HN 0.378 nan 8.360 nan 0.000 0.460 547 E N 0.632 120.797 120.200 -0.059 0.000 2.204 547 E HA -0.147 4.204 4.350 0.002 0.000 0.195 547 E C 1.600 178.179 176.600 -0.036 0.000 0.990 547 E CA 0.715 57.088 56.400 -0.045 0.000 0.821 547 E CB 0.015 29.684 29.700 -0.051 0.000 0.750 547 E HN 0.143 nan 8.360 nan 0.000 0.477 548 K N 0.524 120.898 120.400 -0.043 0.000 2.616 548 K HA -0.024 4.297 4.320 0.002 0.000 0.192 548 K C 1.530 178.119 176.600 -0.017 0.000 1.031 548 K CA 0.422 56.694 56.287 -0.025 0.000 1.004 548 K CB 0.170 32.655 32.500 -0.025 0.000 0.810 548 K HN 0.043 nan 8.250 nan 0.000 0.497 549 R N -0.215 120.272 120.500 -0.021 0.000 2.243 549 R HA 0.172 4.513 4.340 0.002 0.000 0.193 549 R C 1.857 178.149 176.300 -0.014 0.000 0.933 549 R CA 0.200 56.291 56.100 -0.016 0.000 1.105 549 R CB 0.224 30.512 30.300 -0.019 0.000 1.169 549 R HN 0.140 nan 8.270 nan 0.000 0.599 550 I N -1.168 119.392 120.570 -0.017 0.000 3.793 550 I HA 0.203 4.374 4.170 0.002 0.000 0.315 550 I C 0.843 176.952 176.117 -0.013 0.000 1.275 550 I CA 0.742 62.034 61.300 -0.014 0.000 1.214 550 I CB 0.224 38.214 38.000 -0.017 0.000 1.018 550 I HN 0.038 nan 8.210 nan 0.000 0.439 551 E N 1.428 121.621 120.200 -0.012 0.000 2.508 551 E HA 0.253 4.604 4.350 0.002 0.000 0.217 551 E C 2.093 178.689 176.600 -0.006 0.000 0.896 551 E CA 0.511 56.905 56.400 -0.009 0.000 1.118 551 E CB 0.812 30.506 29.700 -0.011 0.000 1.133 551 E HN 0.507 nan 8.360 nan 0.000 0.526 552 A N 1.016 123.833 122.820 -0.005 0.000 2.121 552 A HA -0.147 4.174 4.320 0.002 0.000 0.218 552 A C 1.938 179.521 177.584 -0.002 0.000 1.154 552 A CA 1.057 53.093 52.037 -0.002 0.000 0.679 552 A CB -0.068 18.931 19.000 -0.002 0.000 0.795 552 A HN 0.120 nan 8.150 nan 0.000 0.458 553 Q N -1.470 118.327 119.800 -0.004 0.000 2.159 553 Q HA 0.279 4.620 4.340 0.002 0.000 0.194 553 Q C -0.030 175.968 176.000 -0.004 0.000 0.968 553 Q CA 0.719 56.520 55.803 -0.004 0.000 0.837 553 Q CB 0.267 29.002 28.738 -0.006 0.000 0.920 553 Q HN 0.469 nan 8.270 nan 0.000 0.485 554 K N 0.000 120.397 120.400 -0.005 0.000 2.780 554 K HA 0.000 4.321 4.320 0.002 0.000 0.191 554 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 554 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 554 K HN 0.000 nan 8.250 nan 0.000 0.543