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 3kmc_1_B DATA FIRST_RESID 220 DATA SEQUENCE PMKNTcKLLV VADHRFYRYM GRGEESTTTN YLIELIDRVD DIYRNTAWDN DATA SEQUENCE AGFKGYGIQI EQIRILKSPQ EVKPGEKHYN MAKSYPNEEK DAWDVKMLLE DATA SEQUENCE QFSFDIAEEA SKVcLAHLFT YQDFDMGTLG LAYGGSPRAN SHGGVcPKAY DATA SEQUENCE YSPVGKKNIY LNSGLTSTKN YGKTILTKEA DLVTTHELGH NFGAEHDPDG DATA SEQUENCE LAEcAPNEDQ GGKYVMYPIA VSGDHENNKM FSQcSKQSIY KTIESKAQEc DATA SEQUENCE FQER 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 220 P HA 0.000 nan 4.420 nan 0.000 0.216 220 P C 0.000 177.271 177.300 -0.049 0.000 1.155 220 P CA 0.000 63.111 63.100 0.019 0.000 0.800 220 P CB 0.000 31.738 31.700 0.063 0.000 0.726 221 M N 0.688 120.286 119.600 -0.003 0.000 2.412 221 M HA 0.511 4.991 4.480 0.000 0.000 0.263 221 M C 1.695 177.992 176.300 -0.005 0.000 1.122 221 M CA 2.110 57.402 55.300 -0.012 0.000 1.179 221 M CB -1.541 31.065 32.600 0.010 0.000 1.335 221 M HN 0.276 nan 8.290 nan 0.000 0.465 222 K N 3.324 123.756 120.400 0.054 0.000 2.111 222 K HA 0.427 4.747 4.320 0.000 0.000 0.249 222 K C 0.129 176.858 176.600 0.215 0.000 1.157 222 K CA 0.205 56.569 56.287 0.128 0.000 1.048 222 K CB -1.640 30.951 32.500 0.152 0.000 1.498 222 K HN 0.943 nan 8.250 nan 0.000 0.344 223 N N -1.032 117.697 118.700 0.047 0.000 2.171 223 N HA 0.053 4.793 4.740 0.000 0.000 0.212 223 N C -0.523 174.976 175.510 -0.019 0.000 1.184 223 N CA -0.120 52.850 53.050 -0.133 0.000 0.888 223 N CB 0.574 38.693 38.487 -0.614 0.000 1.038 223 N HN 0.214 nan 8.380 nan 0.000 0.517 224 T N 0.627 115.139 114.554 -0.071 0.000 2.812 224 T HA 0.278 4.628 4.350 0.000 0.000 0.282 224 T C -0.952 173.449 174.700 -0.498 0.000 0.990 224 T CA -0.600 61.358 62.100 -0.236 0.000 0.960 224 T CB 1.533 70.331 68.868 -0.118 0.000 0.948 224 T HN 0.257 nan 8.240 nan 0.000 0.438 225 c N 6.094 124.261 118.600 -0.722 0.000 2.349 225 c HA 0.394 4.964 4.570 0.000 0.000 0.348 225 c C 0.324 174.271 174.090 -0.238 0.000 1.223 225 c CA -0.937 55.006 56.329 -0.642 0.000 1.746 225 c CB -1.258 40.858 42.510 -0.657 0.000 2.360 225 c HN 0.639 nan 8.230 nan 0.000 0.533 226 K N 6.039 126.359 120.400 -0.135 0.000 2.298 226 K HA 0.440 4.760 4.320 0.000 0.000 0.280 226 K C -0.440 176.143 176.600 -0.027 0.000 1.032 226 K CA 0.127 56.378 56.287 -0.061 0.000 0.958 226 K CB 0.825 33.306 32.500 -0.033 0.000 0.978 226 K HN 0.710 nan 8.250 nan 0.000 0.472 227 L N 2.961 124.185 121.223 0.001 0.000 2.329 227 L HA 0.413 4.753 4.340 0.000 0.000 0.279 227 L C -0.275 176.633 176.870 0.064 0.000 1.014 227 L CA -1.362 53.504 54.840 0.044 0.000 0.814 227 L CB 1.283 43.382 42.059 0.066 0.000 1.257 227 L HN 0.309 nan 8.230 nan 0.000 0.424 228 L N 3.903 125.178 121.223 0.087 0.000 2.257 228 L HA 0.461 4.801 4.340 0.000 0.000 0.290 228 L C -0.600 176.373 176.870 0.170 0.000 1.044 228 L CA 0.006 54.908 54.840 0.104 0.000 0.810 228 L CB 1.346 43.455 42.059 0.084 0.000 1.193 228 L HN 0.298 nan 8.230 nan 0.000 0.425 229 V N 6.289 126.307 119.914 0.172 0.000 2.370 229 V HA 0.482 4.602 4.120 0.000 0.000 0.279 229 V C -0.283 175.941 176.094 0.217 0.000 1.029 229 V CA -0.549 61.895 62.300 0.240 0.000 0.870 229 V CB 1.663 33.614 31.823 0.212 0.000 0.984 229 V HN 0.548 nan 8.190 nan 0.000 0.451 230 V N 4.312 124.367 119.914 0.234 0.000 2.448 230 V HA 0.770 4.890 4.120 0.000 0.000 0.295 230 V C 0.256 176.447 176.094 0.162 0.000 1.025 230 V CA -0.606 61.814 62.300 0.200 0.000 0.859 230 V CB 1.715 33.698 31.823 0.267 0.000 0.988 230 V HN 0.937 nan 8.190 nan 0.000 0.431 231 A N 3.725 126.646 122.820 0.168 0.000 2.271 231 A HA 0.730 5.050 4.320 0.000 0.000 0.317 231 A C -0.142 177.583 177.584 0.236 0.000 1.245 231 A CA -0.631 51.500 52.037 0.157 0.000 0.857 231 A CB 0.606 19.724 19.000 0.197 0.000 1.175 231 A HN 0.912 nan 8.150 nan 0.000 0.512 232 D N 1.339 121.888 120.400 0.248 0.000 2.447 232 D HA -0.016 4.624 4.640 0.000 0.000 0.265 232 D C 1.327 177.768 176.300 0.236 0.000 1.250 232 D CA 0.193 54.335 54.000 0.237 0.000 1.046 232 D CB 0.022 40.936 40.800 0.190 0.000 1.095 232 D HN 0.699 nan 8.370 nan 0.000 0.555 233 H N -0.279 118.909 119.070 0.196 0.000 2.421 233 H HA -0.005 4.551 4.556 0.000 0.000 0.298 233 H C 1.509 176.978 175.328 0.234 0.000 1.087 233 H CA 0.974 57.132 56.048 0.184 0.000 1.330 233 H CB -0.064 29.766 29.762 0.113 0.000 1.388 233 H HN 0.340 nan 8.280 nan 0.000 0.526 234 R N -0.455 119.923 120.500 -0.203 0.000 2.075 234 R HA -0.048 4.292 4.340 0.000 0.000 0.232 234 R C 2.263 178.734 176.300 0.286 0.000 1.126 234 R CA 1.362 57.550 56.100 0.147 0.000 0.963 234 R CB -0.347 30.041 30.300 0.147 0.000 0.858 234 R HN 0.232 nan 8.270 nan 0.000 0.435 235 F N 0.253 120.288 119.950 0.142 0.000 2.084 235 F HA -0.234 4.293 4.527 0.000 0.000 0.296 235 F C 2.240 178.064 175.800 0.039 0.000 1.111 235 F CA 1.383 59.450 58.000 0.112 0.000 1.224 235 F CB -0.460 38.631 39.000 0.152 0.000 0.991 235 F HN -0.041 nan 8.300 nan 0.000 0.471 236 Y N 1.047 121.417 120.300 0.116 0.000 2.114 236 Y HA -0.307 4.243 4.550 0.000 0.000 0.282 236 Y C 2.650 178.451 175.900 -0.166 0.000 1.165 236 Y CA 3.182 61.285 58.100 0.005 0.000 1.148 236 Y CB -0.952 37.550 38.460 0.071 0.000 0.972 236 Y HN 0.002 nan 8.280 nan 0.000 0.504 237 R N -0.807 119.577 120.500 -0.194 0.000 2.062 237 R HA -0.091 4.249 4.340 0.000 0.000 0.229 237 R C 1.982 177.863 176.300 -0.699 0.000 1.128 237 R CA 1.954 57.740 56.100 -0.522 0.000 0.960 237 R CB -2.038 27.888 30.300 -0.623 0.000 0.855 237 R HN 0.670 nan 8.270 nan 0.000 0.432 238 Y N -0.954 119.119 120.300 -0.378 0.000 2.497 238 Y HA 0.295 4.845 4.550 0.000 0.000 0.265 238 Y C 2.185 177.606 175.900 -0.798 0.000 1.111 238 Y CA 0.449 58.177 58.100 -0.620 0.000 1.288 238 Y CB 0.657 38.598 38.460 -0.866 0.000 1.082 238 Y HN 0.050 nan 8.280 nan 0.000 0.536 239 M N -1.799 117.364 119.600 -0.728 0.000 2.740 239 M HA 0.314 4.794 4.480 0.000 0.000 0.253 239 M C 1.863 177.760 176.300 -0.671 0.000 1.341 239 M CA 0.846 55.615 55.300 -0.886 0.000 1.176 239 M CB -0.510 31.103 32.600 -1.645 0.000 1.310 239 M HN 0.236 nan 8.290 nan 0.000 0.531 240 G N 0.145 108.601 108.800 -0.573 0.000 3.141 240 G HA2 0.222 4.182 3.960 0.000 0.000 0.218 240 G HA3 0.222 4.182 3.960 0.000 0.000 0.218 240 G C 0.995 175.661 174.900 -0.389 0.000 1.170 240 G CA 0.653 45.530 45.100 -0.371 0.000 0.769 240 G HN 0.590 nan 8.290 nan 0.000 0.546 241 R N -0.371 119.886 120.500 -0.406 0.000 3.741 241 R HA -0.053 4.287 4.340 0.000 0.000 0.292 241 R C 1.939 177.995 176.300 -0.407 0.000 1.176 241 R CA 1.833 57.726 56.100 -0.345 0.000 0.794 241 R CB -2.644 27.519 30.300 -0.229 0.000 1.213 241 R HN 2.230 nan 8.270 nan 0.000 0.494 242 G N -2.098 106.299 108.800 -0.672 0.000 2.143 242 G HA2 -0.251 3.710 3.960 0.000 0.000 0.248 242 G HA3 -0.251 3.710 3.960 0.000 0.000 0.248 242 G C -0.094 174.351 174.900 -0.758 0.000 0.991 242 G CA 0.614 45.186 45.100 -0.880 0.000 0.689 242 G HN 1.138 nan 8.290 nan 0.000 0.522 243 E N -0.552 119.296 120.200 -0.586 0.000 2.171 243 E HA 0.400 4.750 4.350 0.000 0.000 0.271 243 E C 0.895 177.483 176.600 -0.021 0.000 0.916 243 E CA -0.575 55.706 56.400 -0.197 0.000 0.774 243 E CB 1.642 31.270 29.700 -0.121 0.000 1.128 243 E HN 0.289 nan 8.360 nan 0.000 0.403 244 E N 1.836 122.159 120.200 0.205 0.000 2.051 244 E HA -0.204 4.146 4.350 0.000 0.000 0.192 244 E C 1.790 178.476 176.600 0.142 0.000 0.991 244 E CA 1.733 58.289 56.400 0.259 0.000 0.799 244 E CB 0.187 30.003 29.700 0.193 0.000 0.748 244 E HN 0.541 nan 8.360 nan 0.000 0.449 245 S N -0.305 115.445 115.700 0.083 0.000 2.368 245 S HA -0.150 4.321 4.470 0.000 0.000 0.225 245 S C 2.106 176.740 174.600 0.057 0.000 1.030 245 S CA 1.727 59.963 58.200 0.059 0.000 0.999 245 S CB -0.788 62.434 63.200 0.037 0.000 0.844 245 S HN 0.203 nan 8.310 nan 0.000 0.459 246 T N 2.174 116.746 114.554 0.030 0.000 2.746 246 T HA -0.074 4.276 4.350 0.000 0.000 0.267 246 T C 2.029 176.772 174.700 0.072 0.000 1.039 246 T CA 1.910 64.022 62.100 0.021 0.000 1.142 246 T CB -1.127 67.711 68.868 -0.049 0.000 0.866 246 T HN 0.609 nan 8.240 nan 0.000 0.444 247 T N 2.117 116.721 114.554 0.082 0.000 2.674 247 T HA -0.126 4.224 4.350 0.000 0.000 0.265 247 T C 2.336 177.175 174.700 0.230 0.000 1.039 247 T CA 1.748 63.964 62.100 0.193 0.000 1.150 247 T CB -0.929 68.108 68.868 0.281 0.000 0.864 247 T HN 0.390 nan 8.240 nan 0.000 0.427 248 T N 2.693 117.344 114.554 0.161 0.000 2.684 248 T HA -0.129 4.221 4.350 0.000 0.000 0.267 248 T C 2.056 176.811 174.700 0.092 0.000 1.036 248 T CA 1.188 63.355 62.100 0.112 0.000 1.148 248 T CB -0.432 68.490 68.868 0.090 0.000 0.863 248 T HN 0.294 nan 8.240 nan 0.000 0.436 249 N N 0.331 119.088 118.700 0.095 0.000 2.142 249 N HA -0.066 4.674 4.740 0.000 0.000 0.186 249 N C 1.570 177.127 175.510 0.078 0.000 1.023 249 N CA 0.978 54.070 53.050 0.069 0.000 0.852 249 N CB -0.606 37.914 38.487 0.056 0.000 0.998 249 N HN 0.472 nan 8.380 nan 0.000 0.424 250 Y N 1.791 122.104 120.300 0.021 0.000 2.128 250 Y HA -0.110 4.440 4.550 0.000 0.000 0.284 250 Y C 2.191 178.079 175.900 -0.020 0.000 1.154 250 Y CA 1.486 59.604 58.100 0.030 0.000 1.149 250 Y CB -0.376 38.136 38.460 0.087 0.000 0.976 250 Y HN -0.023 nan 8.280 nan 0.000 0.505 251 L N -0.644 120.660 121.223 0.136 0.000 2.093 251 L HA -0.206 4.134 4.340 0.000 0.000 0.208 251 L C 2.406 179.205 176.870 -0.118 0.000 1.085 251 L CA 1.271 56.039 54.840 -0.120 0.000 0.755 251 L CB -0.582 41.329 42.059 -0.247 0.000 0.904 251 L HN 0.281 nan 8.230 nan 0.000 0.435 252 I N -0.138 120.403 120.570 -0.049 0.000 2.142 252 I HA -0.278 3.893 4.170 0.000 0.000 0.240 252 I C 2.559 178.640 176.117 -0.059 0.000 1.078 252 I CA 1.429 62.706 61.300 -0.038 0.000 1.343 252 I CB -0.257 37.736 38.000 -0.011 0.000 1.046 252 I HN 0.281 nan 8.210 nan 0.000 0.405 253 E N 0.614 120.765 120.200 -0.083 0.000 2.077 253 E HA -0.250 4.100 4.350 0.000 0.000 0.193 253 E C 2.251 178.775 176.600 -0.127 0.000 0.989 253 E CA 1.165 57.505 56.400 -0.101 0.000 0.800 253 E CB -0.176 29.454 29.700 -0.116 0.000 0.746 253 E HN 0.452 nan 8.360 nan 0.000 0.452 254 L N 1.123 122.226 121.223 -0.200 0.000 1.989 254 L HA -0.208 4.132 4.340 0.000 0.000 0.211 254 L C 2.249 179.086 176.870 -0.054 0.000 1.071 254 L CA 1.164 55.907 54.840 -0.163 0.000 0.749 254 L CB -0.139 41.792 42.059 -0.213 0.000 0.890 254 L HN 0.099 nan 8.230 nan 0.000 0.431 255 I N 0.281 120.820 120.570 -0.050 0.000 2.264 255 I HA -0.305 3.865 4.170 0.000 0.000 0.248 255 I C 2.238 178.357 176.117 0.002 0.000 1.111 255 I CA 1.846 63.143 61.300 -0.005 0.000 1.382 255 I CB -1.485 36.513 38.000 -0.004 0.000 1.060 255 I HN 0.473 nan 8.210 nan 0.000 0.418 256 D N 0.768 121.160 120.400 -0.013 0.000 2.117 256 D HA -0.184 4.456 4.640 0.000 0.000 0.197 256 D C 2.368 178.676 176.300 0.013 0.000 0.987 256 D CA 1.324 55.322 54.000 -0.003 0.000 0.829 256 D CB 0.107 40.898 40.800 -0.014 0.000 0.961 256 D HN 0.190 nan 8.370 nan 0.000 0.460 257 R N -0.315 120.187 120.500 0.003 0.000 2.075 257 R HA -0.034 4.306 4.340 0.000 0.000 0.232 257 R C 2.430 178.767 176.300 0.062 0.000 1.126 257 R CA 0.946 57.057 56.100 0.018 0.000 0.963 257 R CB -0.292 30.005 30.300 -0.005 0.000 0.858 257 R HN 0.156 nan 8.270 nan 0.000 0.435 258 V N 1.500 121.465 119.914 0.084 0.000 2.343 258 V HA -0.254 3.866 4.120 0.000 0.000 0.247 258 V C 1.889 178.133 176.094 0.250 0.000 1.051 258 V CA 2.155 64.558 62.300 0.172 0.000 1.036 258 V CB -0.512 31.407 31.823 0.161 0.000 0.654 258 V HN 0.308 nan 8.190 nan 0.000 0.451 259 D N 0.136 120.621 120.400 0.141 0.000 2.149 259 D HA -0.211 4.429 4.640 0.000 0.000 0.198 259 D C 1.757 178.155 176.300 0.164 0.000 0.990 259 D CA 1.421 55.504 54.000 0.138 0.000 0.839 259 D CB -0.163 40.669 40.800 0.054 0.000 0.948 259 D HN 0.408 nan 8.370 nan 0.000 0.460 260 D N -0.306 120.159 120.400 0.109 0.000 2.149 260 D HA -0.137 4.504 4.640 0.000 0.000 0.198 260 D C 2.234 178.587 176.300 0.089 0.000 0.990 260 D CA 0.630 54.677 54.000 0.078 0.000 0.839 260 D CB -0.237 40.589 40.800 0.043 0.000 0.948 260 D HN 0.391 nan 8.370 nan 0.000 0.460 261 I N -0.155 120.483 120.570 0.114 0.000 2.142 261 I HA -0.306 3.864 4.170 0.000 0.000 0.240 261 I C 2.171 178.331 176.117 0.072 0.000 1.078 261 I CA 1.037 62.376 61.300 0.065 0.000 1.343 261 I CB -0.296 37.728 38.000 0.040 0.000 1.046 261 I HN -0.010 nan 8.210 nan 0.000 0.405 262 Y N 0.978 121.365 120.300 0.145 0.000 2.128 262 Y HA -0.217 4.333 4.550 0.000 0.000 0.284 262 Y C 2.767 178.752 175.900 0.141 0.000 1.154 262 Y CA 1.334 59.546 58.100 0.187 0.000 1.149 262 Y CB -0.342 38.197 38.460 0.132 0.000 0.976 262 Y HN 0.020 nan 8.280 nan 0.000 0.505 263 R N 0.096 120.742 120.500 0.244 0.000 2.096 263 R HA -0.131 4.209 4.340 0.000 0.000 0.235 263 R C 1.393 177.727 176.300 0.057 0.000 1.127 263 R CA 1.149 57.338 56.100 0.148 0.000 0.968 263 R CB -0.930 29.425 30.300 0.091 0.000 0.861 263 R HN 0.429 nan 8.270 nan 0.000 0.440 264 N N 0.544 119.252 118.700 0.012 0.000 2.515 264 N HA -0.038 4.702 4.740 0.000 0.000 0.185 264 N C -0.150 175.282 175.510 -0.131 0.000 1.109 264 N CA 0.478 53.503 53.050 -0.040 0.000 0.903 264 N CB 0.174 38.644 38.487 -0.028 0.000 0.969 264 N HN 0.100 nan 8.380 nan 0.000 0.450 265 T N 1.006 115.410 114.554 -0.251 0.000 2.749 265 T HA 0.405 4.755 4.350 0.000 0.000 0.295 265 T C 0.192 174.478 174.700 -0.689 0.000 0.936 265 T CA -0.529 61.221 62.100 -0.584 0.000 1.060 265 T CB 1.430 69.660 68.868 -1.063 0.000 0.904 265 T HN 0.058 nan 8.240 nan 0.000 0.500 266 A N 3.341 125.896 122.820 -0.442 0.000 2.366 266 A HA 0.358 4.678 4.320 0.000 0.000 0.322 266 A C 0.664 178.118 177.584 -0.217 0.000 1.397 266 A CA -0.853 51.055 52.037 -0.214 0.000 0.984 266 A CB -0.244 18.712 19.000 -0.074 0.000 1.149 266 A HN 1.106 nan 8.150 nan 0.000 0.540 267 W N 1.152 122.567 121.300 0.192 0.000 2.424 267 W HA -0.130 4.530 4.660 0.000 0.000 0.264 267 W C 1.066 177.524 176.519 -0.101 0.000 1.229 267 W CA 1.194 58.628 57.345 0.149 0.000 1.208 267 W CB 0.169 29.862 29.460 0.388 0.000 1.127 267 W HN 0.829 nan 8.180 nan 0.000 0.588 268 D N -1.783 118.587 120.400 -0.050 0.000 2.469 268 D HA -0.025 4.615 4.640 0.000 0.000 0.215 268 D C 0.439 176.648 176.300 -0.151 0.000 1.154 268 D CA 0.104 53.901 54.000 -0.338 0.000 0.832 268 D CB -1.029 39.456 40.800 -0.526 0.000 1.008 268 D HN 0.064 nan 8.370 nan 0.000 0.506 269 N N -0.453 118.198 118.700 -0.082 0.000 2.828 269 N HA -0.204 4.536 4.740 0.000 0.000 0.248 269 N C 0.478 175.968 175.510 -0.033 0.000 1.044 269 N CA 1.093 54.105 53.050 -0.063 0.000 0.851 269 N CB -1.215 37.232 38.487 -0.067 0.000 1.136 269 N HN 0.528 nan 8.380 nan 0.000 0.572 270 A N 0.117 122.934 122.820 -0.005 0.000 2.611 270 A HA 0.738 5.058 4.320 0.000 0.000 0.208 270 A C 1.410 179.027 177.584 0.055 0.000 1.958 270 A CA 0.790 52.840 52.037 0.023 0.000 1.718 270 A CB -0.332 18.686 19.000 0.030 0.000 1.357 270 A HN 0.250 nan 8.150 nan 0.000 0.428 271 G N -1.336 107.529 108.800 0.109 0.000 3.735 271 G HA2 0.383 4.343 3.960 0.000 0.000 0.283 271 G HA3 0.383 4.343 3.960 0.000 0.000 0.283 271 G C -0.429 174.601 174.900 0.217 0.000 1.007 271 G CA -0.015 45.160 45.100 0.126 0.000 0.821 271 G HN 0.269 nan 8.290 nan 0.000 0.505 272 F N 3.399 123.439 119.950 0.149 0.000 2.605 272 F HA 0.416 4.943 4.527 0.000 0.000 0.352 272 F C 0.910 176.927 175.800 0.362 0.000 1.236 272 F CA -0.782 57.395 58.000 0.296 0.000 1.267 272 F CB -0.056 39.162 39.000 0.364 0.000 1.632 272 F HN 0.090 nan 8.300 nan 0.000 0.639 273 K N 0.753 121.257 120.400 0.175 0.000 2.197 273 K HA 0.803 5.123 4.320 0.000 0.000 0.247 273 K C 0.529 177.216 176.600 0.145 0.000 1.077 273 K CA -0.601 55.787 56.287 0.168 0.000 0.882 273 K CB 1.182 33.705 32.500 0.038 0.000 1.396 273 K HN 0.288 nan 8.250 nan 0.000 0.482 274 G N -0.390 108.476 108.800 0.111 0.000 2.136 274 G HA2 -0.242 3.718 3.960 0.000 0.000 0.242 274 G HA3 -0.242 3.718 3.960 0.000 0.000 0.242 274 G C -0.953 173.914 174.900 -0.056 0.000 0.989 274 G CA 0.321 45.421 45.100 -0.000 0.000 0.682 274 G HN 0.435 nan 8.290 nan 0.000 0.522 275 Y N 0.262 120.694 120.300 0.219 0.000 2.323 275 Y HA 0.584 5.135 4.550 0.000 0.000 0.331 275 Y C 1.091 177.178 175.900 0.311 0.000 1.092 275 Y CA 0.745 59.029 58.100 0.306 0.000 1.150 275 Y CB 1.944 40.700 38.460 0.493 0.000 1.200 275 Y HN 0.431 nan 8.280 nan 0.000 0.472 276 G N 2.004 110.963 108.800 0.264 0.000 2.677 276 G HA2 0.573 4.533 3.960 0.000 0.000 0.283 276 G HA3 0.573 4.533 3.960 0.000 0.000 0.283 276 G C -1.471 173.396 174.900 -0.055 0.000 1.221 276 G CA -0.654 44.521 45.100 0.125 0.000 0.851 276 G HN 0.677 nan 8.290 nan 0.000 0.504 277 I N -2.883 117.631 120.570 -0.094 0.000 3.145 277 I HA 0.913 5.084 4.170 0.000 0.000 0.313 277 I C -1.104 174.971 176.117 -0.070 0.000 1.122 277 I CA -1.084 60.145 61.300 -0.118 0.000 0.987 277 I CB 2.546 40.452 38.000 -0.156 0.000 1.236 277 I HN 0.629 nan 8.210 nan 0.000 0.453 278 Q N 2.240 122.004 119.800 -0.060 0.000 2.403 278 Q HA 0.499 4.839 4.340 0.000 0.000 0.267 278 Q C -1.813 174.177 176.000 -0.016 0.000 0.991 278 Q CA -0.608 55.175 55.803 -0.033 0.000 0.906 278 Q CB 2.753 31.468 28.738 -0.038 0.000 1.422 278 Q HN 0.740 nan 8.270 nan 0.000 0.400 279 I N 3.300 123.869 120.570 -0.000 0.000 2.598 279 I HA -0.035 4.135 4.170 0.000 0.000 0.284 279 I C 1.164 177.288 176.117 0.013 0.000 1.140 279 I CA 0.604 61.914 61.300 0.017 0.000 1.420 279 I CB 0.848 38.862 38.000 0.022 0.000 1.387 279 I HN 0.833 nan 8.210 nan 0.000 0.553 280 E N 4.975 125.186 120.200 0.018 0.000 2.127 280 E HA 0.037 4.387 4.350 0.000 0.000 0.191 280 E C 0.453 177.066 176.600 0.022 0.000 0.964 280 E CA 0.447 56.854 56.400 0.013 0.000 0.832 280 E CB 0.634 30.338 29.700 0.007 0.000 0.790 280 E HN 0.654 nan 8.360 nan 0.000 0.465 281 Q N 0.468 120.290 119.800 0.036 0.000 2.320 281 Q HA 0.358 4.698 4.340 0.000 0.000 0.272 281 Q C -1.715 174.323 176.000 0.063 0.000 1.023 281 Q CA -0.504 55.325 55.803 0.043 0.000 0.855 281 Q CB 1.790 30.552 28.738 0.040 0.000 1.367 281 Q HN 0.130 nan 8.270 nan 0.000 0.406 282 I N 2.028 122.636 120.570 0.063 0.000 2.362 282 I HA 0.597 4.767 4.170 0.000 0.000 0.289 282 I C 0.090 176.258 176.117 0.084 0.000 0.994 282 I CA -0.436 60.911 61.300 0.078 0.000 1.158 282 I CB 1.647 39.686 38.000 0.065 0.000 1.315 282 I HN 0.650 nan 8.210 nan 0.000 0.451 283 R N 6.158 126.723 120.500 0.109 0.000 2.388 283 R HA 0.744 5.084 4.340 0.000 0.000 0.314 283 R C -1.126 175.247 176.300 0.123 0.000 0.959 283 R CA -0.517 55.649 56.100 0.110 0.000 0.851 283 R CB 0.578 30.954 30.300 0.127 0.000 1.168 283 R HN 0.627 nan 8.270 nan 0.000 0.472 284 I N 2.615 123.238 120.570 0.089 0.000 2.331 284 I HA 0.355 4.525 4.170 0.000 0.000 0.292 284 I C 0.023 176.137 176.117 -0.004 0.000 0.998 284 I CA -0.608 60.738 61.300 0.078 0.000 1.267 284 I CB 1.886 39.943 38.000 0.095 0.000 1.386 284 I HN 0.528 nan 8.210 nan 0.000 0.476 285 L N 6.719 127.953 121.223 0.019 0.000 2.287 285 L HA 0.293 4.633 4.340 0.000 0.000 0.280 285 L C 1.280 178.058 176.870 -0.154 0.000 1.055 285 L CA -0.517 54.311 54.840 -0.020 0.000 0.863 285 L CB 0.529 42.640 42.059 0.087 0.000 1.245 285 L HN 0.533 nan 8.230 nan 0.000 0.432 286 K N 1.097 121.262 120.400 -0.391 0.000 2.057 286 K HA -0.015 4.305 4.320 0.000 0.000 0.207 286 K C 1.105 177.572 176.600 -0.221 0.000 1.049 286 K CA 1.326 57.169 56.287 -0.739 0.000 0.931 286 K CB -0.381 31.729 32.500 -0.649 0.000 0.714 286 K HN 0.832 nan 8.250 nan 0.000 0.440 287 S N 1.022 116.655 115.700 -0.113 0.000 2.607 287 S HA 0.693 5.163 4.470 0.000 0.000 0.303 287 S C -2.798 171.731 174.600 -0.119 0.000 1.086 287 S CA -2.182 55.972 58.200 -0.076 0.000 0.995 287 S CB 1.076 64.224 63.200 -0.086 0.000 1.084 287 S HN -0.048 nan 8.310 nan 0.000 0.507 288 P HA 0.336 nan 4.420 nan 0.000 0.272 288 P C -0.924 176.255 177.300 -0.201 0.000 1.240 288 P CA -0.317 62.527 63.100 -0.427 0.000 0.791 288 P CB 0.367 31.670 31.700 -0.662 0.000 0.978 289 Q N 0.759 120.460 119.800 -0.165 0.000 2.286 289 Q HA 0.404 4.744 4.340 0.000 0.000 0.257 289 Q C -0.114 175.800 176.000 -0.144 0.000 0.941 289 Q CA -0.089 55.570 55.803 -0.241 0.000 0.912 289 Q CB -0.088 28.301 28.738 -0.582 0.000 1.192 289 Q HN 0.465 nan 8.270 nan 0.000 0.410 290 E N 2.881 123.005 120.200 -0.127 0.000 2.217 290 E HA 0.457 4.807 4.350 0.000 0.000 0.279 290 E C -0.558 176.014 176.600 -0.047 0.000 1.068 290 E CA 0.049 56.407 56.400 -0.069 0.000 0.882 290 E CB 0.193 29.858 29.700 -0.059 0.000 1.039 290 E HN 0.666 nan 8.360 nan 0.000 0.418 291 V N -1.361 118.549 119.914 -0.007 0.000 2.547 291 V HA 0.950 5.070 4.120 0.000 0.000 0.299 291 V C 0.523 176.632 176.094 0.024 0.000 1.040 291 V CA -0.866 61.449 62.300 0.025 0.000 0.913 291 V CB 0.629 32.491 31.823 0.064 0.000 0.992 291 V HN 0.947 nan 8.190 nan 0.000 0.449 292 K N 3.581 123.998 120.400 0.029 0.000 2.180 292 K HA 0.604 4.924 4.320 0.000 0.000 0.251 292 K C -2.511 174.104 176.600 0.026 0.000 1.014 292 K CA -1.366 54.936 56.287 0.025 0.000 0.913 292 K CB -0.889 31.627 32.500 0.027 0.000 1.008 292 K HN 0.829 nan 8.250 nan 0.000 0.490 293 P HA 0.184 nan 4.420 nan 0.000 0.264 293 P C 0.992 178.306 177.300 0.023 0.000 1.193 293 P CA 1.500 64.614 63.100 0.022 0.000 0.763 293 P CB 0.758 32.469 31.700 0.018 0.000 0.810 294 G N 1.725 110.542 108.800 0.029 0.000 2.302 294 G HA2 -0.319 3.641 3.960 0.000 0.000 0.263 294 G HA3 -0.319 3.641 3.960 0.000 0.000 0.263 294 G C 0.347 175.248 174.900 0.001 0.000 0.995 294 G CA 0.170 45.287 45.100 0.028 0.000 0.622 294 G HN 0.655 nan 8.290 nan 0.000 0.538 295 E N 1.413 121.618 120.200 0.007 0.000 2.383 295 E HA 0.430 4.780 4.350 0.000 0.000 0.264 295 E C 0.536 177.142 176.600 0.009 0.000 1.050 295 E CA -0.007 56.397 56.400 0.007 0.000 0.896 295 E CB 0.263 29.988 29.700 0.041 0.000 0.982 295 E HN 0.591 nan 8.360 nan 0.000 0.424 296 K N 3.105 123.509 120.400 0.006 0.000 2.395 296 K HA 0.464 4.785 4.320 0.000 0.000 0.247 296 K C -0.794 175.962 176.600 0.259 0.000 0.973 296 K CA -0.952 55.378 56.287 0.071 0.000 0.828 296 K CB 2.123 34.535 32.500 -0.147 0.000 1.272 296 K HN 0.484 nan 8.250 nan 0.000 0.439 297 H N 1.099 120.327 119.070 0.264 0.000 3.038 297 H HA 0.040 4.596 4.556 0.000 0.000 0.362 297 H C -0.168 175.337 175.328 0.297 0.000 1.167 297 H CA -0.648 55.545 56.048 0.242 0.000 1.197 297 H CB 1.333 31.157 29.762 0.105 0.000 1.840 297 H HN 0.828 nan 8.280 nan 0.000 0.540 298 Y N 3.138 123.371 120.300 -0.111 0.000 2.256 298 Y HA -0.141 4.410 4.550 0.000 0.000 0.288 298 Y C 1.221 177.217 175.900 0.159 0.000 1.155 298 Y CA 1.706 59.712 58.100 -0.156 0.000 1.203 298 Y CB -0.295 38.058 38.460 -0.178 0.000 0.980 298 Y HN 0.352 nan 8.280 nan 0.000 0.530 299 N N 1.138 119.783 118.700 -0.092 0.000 2.268 299 N HA 0.057 4.797 4.740 0.000 0.000 0.204 299 N C 0.243 175.947 175.510 0.324 0.000 1.124 299 N CA -0.043 53.072 53.050 0.109 0.000 0.838 299 N CB -0.283 38.122 38.487 -0.137 0.000 0.994 299 N HN 0.583 nan 8.380 nan 0.000 0.489 300 M N -1.455 118.378 119.600 0.388 0.000 2.232 300 M HA 0.298 4.778 4.480 0.000 0.000 0.321 300 M C 1.096 177.616 176.300 0.367 0.000 1.101 300 M CA 0.052 55.529 55.300 0.295 0.000 1.181 300 M CB 0.975 33.755 32.600 0.301 0.000 1.432 300 M HN -0.060 nan 8.290 nan 0.000 0.457 301 A N 2.328 125.244 122.820 0.161 0.000 1.902 301 A HA 0.078 4.398 4.320 0.000 0.000 0.217 301 A C 1.407 179.152 177.584 0.269 0.000 1.181 301 A CA 2.129 54.265 52.037 0.166 0.000 0.623 301 A CB -0.996 18.019 19.000 0.025 0.000 0.818 301 A HN 0.932 nan 8.150 nan 0.000 0.443 302 K N 0.297 120.816 120.400 0.198 0.000 2.118 302 K HA 0.593 4.913 4.320 0.000 0.000 0.264 302 K C 0.142 176.816 176.600 0.122 0.000 1.000 302 K CA 0.043 56.412 56.287 0.136 0.000 0.929 302 K CB 0.250 32.789 32.500 0.066 0.000 1.021 302 K HN 0.365 nan 8.250 nan 0.000 0.463 303 S N -0.277 115.427 115.700 0.008 0.000 2.603 303 S HA 0.527 4.997 4.470 0.000 0.000 0.268 303 S C -0.820 173.447 174.600 -0.555 0.000 1.317 303 S CA -0.270 57.798 58.200 -0.219 0.000 1.012 303 S CB 0.209 63.382 63.200 -0.044 0.000 0.926 303 S HN 0.590 nan 8.310 nan 0.000 0.539 304 Y N 2.526 122.012 120.300 -1.357 0.000 2.421 304 Y HA 0.395 4.945 4.550 0.000 0.000 0.339 304 Y C -2.208 173.356 175.900 -0.560 0.000 0.996 304 Y CA -2.015 55.449 58.100 -1.060 0.000 1.046 304 Y CB 2.080 39.610 38.460 -1.550 0.000 1.226 304 Y HN 0.405 nan 8.280 nan 0.000 0.445 305 P HA -0.008 nan 4.420 nan 0.000 0.219 305 P C -0.142 176.803 177.300 -0.592 0.000 1.154 305 P CA 1.021 63.437 63.100 -1.140 0.000 0.826 305 P CB 0.072 31.284 31.700 -0.814 0.000 0.795 306 N N 1.527 120.028 118.700 -0.330 0.000 2.402 306 N HA 0.006 4.746 4.740 0.000 0.000 0.259 306 N C 1.053 176.469 175.510 -0.158 0.000 1.167 306 N CA -0.150 52.782 53.050 -0.197 0.000 0.949 306 N CB -0.736 37.681 38.487 -0.117 0.000 1.212 306 N HN 0.265 nan 8.380 nan 0.000 0.493 307 E N 0.888 121.005 120.200 -0.140 0.000 2.110 307 E HA -0.253 4.097 4.350 0.000 0.000 0.193 307 E C 2.302 178.877 176.600 -0.042 0.000 0.988 307 E CA 1.738 58.090 56.400 -0.081 0.000 0.804 307 E CB 0.119 29.785 29.700 -0.056 0.000 0.745 307 E HN 0.824 nan 8.360 nan 0.000 0.458 308 E N 0.857 121.031 120.200 -0.044 0.000 2.085 308 E HA -0.144 4.206 4.350 0.000 0.000 0.194 308 E C 1.368 177.957 176.600 -0.019 0.000 0.994 308 E CA 1.765 58.150 56.400 -0.026 0.000 0.801 308 E CB -1.032 28.650 29.700 -0.029 0.000 0.743 308 E HN 0.429 nan 8.360 nan 0.000 0.453 309 K N 1.110 121.495 120.400 -0.026 0.000 2.258 309 K HA 0.278 4.598 4.320 0.000 0.000 0.264 309 K C 0.791 177.389 176.600 -0.003 0.000 1.007 309 K CA 0.341 56.619 56.287 -0.015 0.000 0.941 309 K CB 0.150 32.644 32.500 -0.010 0.000 0.966 309 K HN 0.420 nan 8.250 nan 0.000 0.480 310 D N -0.352 120.039 120.400 -0.014 0.000 2.178 310 D HA 0.026 4.666 4.640 0.000 0.000 0.202 310 D C 0.598 176.902 176.300 0.006 0.000 0.974 310 D CA 1.779 55.765 54.000 -0.024 0.000 0.841 310 D CB 0.173 40.922 40.800 -0.085 0.000 0.953 310 D HN 0.816 nan 8.370 nan 0.000 0.478 311 A N -1.127 121.707 122.820 0.024 0.000 2.354 311 A HA 0.527 4.847 4.320 0.000 0.000 0.321 311 A C -1.084 176.684 177.584 0.307 0.000 1.125 311 A CA -0.786 51.326 52.037 0.125 0.000 0.799 311 A CB 0.478 19.451 19.000 -0.045 0.000 1.293 311 A HN 0.242 nan 8.150 nan 0.000 0.452 312 W N 0.157 121.602 121.300 0.241 0.000 2.049 312 W HA 0.350 5.010 4.660 0.001 0.000 0.356 312 W C 0.490 177.154 176.519 0.241 0.000 1.323 312 W CA 0.923 58.419 57.345 0.252 0.000 1.336 312 W CB 0.400 30.036 29.460 0.295 0.000 1.176 312 W HN 0.775 nan 8.180 nan 0.000 0.623 313 D N 0.488 121.138 120.400 0.417 0.000 2.343 313 D HA 0.026 4.666 4.640 0.000 0.000 0.255 313 D C 0.949 177.346 176.300 0.161 0.000 1.187 313 D CA -0.046 54.087 54.000 0.221 0.000 0.875 313 D CB 1.319 42.213 40.800 0.156 0.000 1.136 313 D HN 0.200 nan 8.370 nan 0.000 0.469 314 V N 4.767 124.595 119.914 -0.144 0.000 2.317 314 V HA -0.280 3.840 4.120 0.000 0.000 0.251 314 V C 2.180 178.122 176.094 -0.253 0.000 1.065 314 V CA 2.139 64.126 62.300 -0.521 0.000 1.049 314 V CB -0.414 30.805 31.823 -1.008 0.000 0.651 314 V HN 0.726 nan 8.190 nan 0.000 0.450 315 K N -1.221 119.108 120.400 -0.119 0.000 2.026 315 K HA -0.156 4.164 4.320 0.000 0.000 0.208 315 K C 2.210 178.831 176.600 0.036 0.000 1.048 315 K CA 2.106 58.362 56.287 -0.051 0.000 0.929 315 K CB -0.224 32.268 32.500 -0.013 0.000 0.713 315 K HN 0.472 nan 8.250 nan 0.000 0.439 316 M N 0.405 120.084 119.600 0.133 0.000 2.117 316 M HA -0.178 4.302 4.480 0.000 0.000 0.262 316 M C 2.211 178.652 176.300 0.236 0.000 1.065 316 M CA 1.068 56.524 55.300 0.260 0.000 1.114 316 M CB -0.290 32.566 32.600 0.427 0.000 1.361 316 M HN 0.184 nan 8.290 nan 0.000 0.408 317 L N 0.654 121.963 121.223 0.143 0.000 2.017 317 L HA -0.179 4.162 4.340 0.000 0.000 0.208 317 L C 2.182 178.920 176.870 -0.220 0.000 1.073 317 L CA 1.660 56.306 54.840 -0.323 0.000 0.745 317 L CB -0.768 41.062 42.059 -0.380 0.000 0.894 317 L HN 0.200 nan 8.230 nan 0.000 0.432 318 L N -0.200 120.936 121.223 -0.145 0.000 2.046 318 L HA -0.198 4.142 4.340 0.000 0.000 0.208 318 L C 2.507 179.415 176.870 0.063 0.000 1.077 318 L CA 2.129 56.907 54.840 -0.103 0.000 0.747 318 L CB -0.787 41.109 42.059 -0.272 0.000 0.896 318 L HN 0.576 nan 8.230 nan 0.000 0.432 319 E N -1.284 118.979 120.200 0.104 0.000 2.072 319 E HA -0.304 4.047 4.350 0.000 0.000 0.191 319 E C 2.168 178.824 176.600 0.093 0.000 0.985 319 E CA 1.114 57.597 56.400 0.139 0.000 0.801 319 E CB -0.080 29.681 29.700 0.101 0.000 0.750 319 E HN 0.531 nan 8.360 nan 0.000 0.452 320 Q N -0.023 119.812 119.800 0.059 0.000 2.050 320 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 320 Q C 1.815 177.867 176.000 0.086 0.000 0.980 320 Q CA 1.841 57.687 55.803 0.071 0.000 0.840 320 Q CB -0.573 28.156 28.738 -0.016 0.000 0.898 320 Q HN 0.431 nan 8.270 nan 0.000 0.424 321 F N 0.130 119.962 119.950 -0.196 0.000 2.102 321 F HA -0.162 4.365 4.527 0.000 0.000 0.298 321 F C 2.101 177.746 175.800 -0.259 0.000 1.105 321 F CA 1.869 59.599 58.000 -0.450 0.000 1.239 321 F CB -0.705 37.924 39.000 -0.618 0.000 0.991 321 F HN 0.018 nan 8.300 nan 0.000 0.474 322 S N 0.434 115.963 115.700 -0.285 0.000 2.383 322 S HA -0.206 4.264 4.470 0.000 0.000 0.229 322 S C 1.815 176.331 174.600 -0.141 0.000 1.030 322 S CA 1.412 59.471 58.200 -0.235 0.000 1.002 322 S CB -0.925 62.299 63.200 0.040 0.000 0.829 322 S HN 0.543 nan 8.310 nan 0.000 0.467 323 F N 2.934 122.788 119.950 -0.160 0.000 2.051 323 F HA -0.152 4.375 4.527 0.000 0.000 0.296 323 F C 1.971 177.710 175.800 -0.100 0.000 1.122 323 F CA 1.724 59.659 58.000 -0.109 0.000 1.201 323 F CB -0.558 38.398 39.000 -0.073 0.000 0.978 323 F HN 0.085 nan 8.300 nan 0.000 0.472 324 D N 0.352 120.663 120.400 -0.149 0.000 2.144 324 D HA -0.172 4.468 4.640 0.000 0.000 0.199 324 D C 2.059 178.252 176.300 -0.178 0.000 0.984 324 D CA 1.483 55.386 54.000 -0.162 0.000 0.834 324 D CB -0.325 40.491 40.800 0.026 0.000 0.955 324 D HN 0.344 nan 8.370 nan 0.000 0.465 325 I N 0.565 120.938 120.570 -0.329 0.000 3.793 325 I HA 0.059 4.230 4.170 0.000 0.000 0.315 325 I C 1.952 177.917 176.117 -0.253 0.000 1.275 325 I CA -0.072 61.023 61.300 -0.341 0.000 1.214 325 I CB -0.121 37.438 38.000 -0.734 0.000 1.018 325 I HN -0.165 nan 8.210 nan 0.000 0.439 326 A N 0.665 123.365 122.820 -0.201 0.000 1.896 326 A HA -0.352 3.968 4.320 0.000 0.000 0.220 326 A C 2.368 179.929 177.584 -0.038 0.000 1.206 326 A CA 2.698 54.724 52.037 -0.018 0.000 0.647 326 A CB -1.212 17.783 19.000 -0.008 0.000 0.828 326 A HN 0.469 nan 8.150 nan 0.000 0.455 327 E N -0.026 120.127 120.200 -0.078 0.000 2.058 327 E HA -0.260 4.090 4.350 0.000 0.000 0.194 327 E C 1.832 178.356 176.600 -0.126 0.000 0.997 327 E CA 1.655 58.006 56.400 -0.081 0.000 0.801 327 E CB -0.806 28.859 29.700 -0.059 0.000 0.746 327 E HN 0.850 nan 8.360 nan 0.000 0.450 328 E N -0.142 119.988 120.200 -0.116 0.000 2.047 328 E HA -0.012 4.338 4.350 0.000 0.000 0.191 328 E C 2.576 179.080 176.600 -0.160 0.000 0.987 328 E CA 0.857 57.194 56.400 -0.106 0.000 0.799 328 E CB -0.277 29.388 29.700 -0.058 0.000 0.752 328 E HN 0.527 nan 8.360 nan 0.000 0.449 329 A N 2.046 124.742 122.820 -0.206 0.000 1.978 329 A HA -0.218 4.102 4.320 0.000 0.000 0.220 329 A C 2.397 179.726 177.584 -0.425 0.000 1.170 329 A CA 2.053 53.948 52.037 -0.236 0.000 0.636 329 A CB -0.702 18.193 19.000 -0.176 0.000 0.810 329 A HN 0.340 nan 8.150 nan 0.000 0.448 330 S N -0.302 114.970 115.700 -0.714 0.000 2.442 330 S HA -0.131 4.339 4.470 0.000 0.000 0.236 330 S C 1.490 175.851 174.600 -0.398 0.000 1.007 330 S CA 1.520 59.166 58.200 -0.923 0.000 0.965 330 S CB -0.266 62.432 63.200 -0.837 0.000 0.773 330 S HN 0.659 nan 8.310 nan 0.000 0.504 331 K N 0.874 121.124 120.400 -0.250 0.000 2.358 331 K HA 0.274 4.594 4.320 0.000 0.000 0.197 331 K C 0.114 176.658 176.600 -0.093 0.000 1.025 331 K CA 0.154 56.358 56.287 -0.137 0.000 1.104 331 K CB 0.961 33.402 32.500 -0.098 0.000 0.855 331 K HN 0.492 nan 8.250 nan 0.000 0.531 332 V N -3.207 116.647 119.914 -0.099 0.000 2.864 332 V HA 0.215 4.335 4.120 0.000 0.000 0.314 332 V C 1.254 177.329 176.094 -0.031 0.000 1.073 332 V CA -1.350 60.921 62.300 -0.048 0.000 0.956 332 V CB 1.306 33.114 31.823 -0.025 0.000 1.023 332 V HN 0.156 nan 8.190 nan 0.000 0.435 333 c N 2.841 121.439 118.600 -0.004 0.000 2.413 333 c HA 0.189 4.759 4.570 0.000 0.000 0.276 333 c C 0.710 174.813 174.090 0.021 0.000 1.236 333 c CA 1.030 57.371 56.329 0.020 0.000 1.735 333 c CB -1.308 41.206 42.510 0.007 0.000 2.031 333 c HN 0.734 nan 8.230 nan 0.000 0.474 334 L N -0.406 120.833 121.223 0.027 0.000 2.465 334 L HA 0.630 4.970 4.340 0.000 0.000 0.257 334 L C -0.632 176.293 176.870 0.091 0.000 0.988 334 L CA -0.343 54.539 54.840 0.069 0.000 0.827 334 L CB 1.836 43.951 42.059 0.093 0.000 1.397 334 L HN 0.165 nan 8.230 nan 0.000 0.410 335 A N 0.559 123.456 122.820 0.128 0.000 2.331 335 A HA 0.717 5.037 4.320 0.000 0.000 0.320 335 A C -1.600 176.153 177.584 0.281 0.000 1.138 335 A CA -0.308 51.840 52.037 0.185 0.000 0.790 335 A CB 0.886 19.946 19.000 0.099 0.000 1.206 335 A HN 0.791 nan 8.150 nan 0.000 0.470 336 H N 1.363 120.522 119.070 0.149 0.000 2.609 336 H HA 0.563 5.119 4.556 0.000 0.000 0.344 336 H C -1.231 173.929 175.328 -0.281 0.000 1.040 336 H CA -0.469 55.541 56.048 -0.063 0.000 1.216 336 H CB 1.388 31.088 29.762 -0.103 0.000 1.529 336 H HN 0.654 nan 8.280 nan 0.000 0.519 337 L N 5.601 126.229 121.223 -0.992 0.000 2.275 337 L HA 0.426 4.767 4.340 0.000 0.000 0.288 337 L C -1.634 174.772 176.870 -0.773 0.000 1.046 337 L CA 0.004 54.230 54.840 -1.023 0.000 0.805 337 L CB -0.048 40.966 42.059 -1.741 0.000 1.193 337 L HN 0.522 nan 8.230 nan 0.000 0.426 338 F N 3.996 123.750 119.950 -0.327 0.000 2.411 338 F HA 0.601 5.128 4.527 0.000 0.000 0.352 338 F C 0.635 176.299 175.800 -0.226 0.000 1.123 338 F CA -0.194 57.589 58.000 -0.362 0.000 1.044 338 F CB 1.918 40.435 39.000 -0.806 0.000 1.135 338 F HN 0.552 nan 8.300 nan 0.000 0.461 339 T N 2.085 116.723 114.554 0.139 0.000 2.831 339 T HA 0.441 4.792 4.350 0.000 0.000 0.287 339 T C -1.971 172.987 174.700 0.429 0.000 1.070 339 T CA -0.446 61.808 62.100 0.257 0.000 1.010 339 T CB 1.074 69.990 68.868 0.081 0.000 1.264 339 T HN 0.409 nan 8.240 nan 0.000 0.532 340 Y N 1.860 122.248 120.300 0.146 0.000 2.705 340 Y HA 0.530 5.080 4.550 0.000 0.000 0.355 340 Y C -0.556 175.270 175.900 -0.122 0.000 1.039 340 Y CA -0.395 57.728 58.100 0.040 0.000 1.233 340 Y CB 0.448 38.952 38.460 0.073 0.000 1.103 340 Y HN 0.537 nan 8.280 nan 0.000 0.624 341 Q N 2.202 121.718 119.800 -0.473 0.000 2.347 341 Q HA 0.229 4.569 4.340 0.000 0.000 0.271 341 Q C -1.551 173.942 176.000 -0.844 0.000 1.064 341 Q CA -1.022 54.406 55.803 -0.624 0.000 0.800 341 Q CB 2.221 30.538 28.738 -0.701 0.000 1.304 341 Q HN 0.351 nan 8.270 nan 0.000 0.438 342 D N 2.568 122.613 120.400 -0.592 0.000 2.494 342 D HA 0.182 4.822 4.640 0.000 0.000 0.217 342 D C -0.951 175.148 176.300 -0.335 0.000 1.153 342 D CA -0.219 53.503 54.000 -0.462 0.000 0.954 342 D CB -0.051 40.555 40.800 -0.323 0.000 1.034 342 D HN 0.196 nan 8.370 nan 0.000 0.518 343 F N 1.574 121.443 119.950 -0.135 0.000 2.459 343 F HA 0.129 4.656 4.527 0.000 0.000 0.346 343 F C 1.607 177.330 175.800 -0.127 0.000 1.128 343 F CA -0.390 57.557 58.000 -0.088 0.000 1.268 343 F CB 0.340 39.303 39.000 -0.062 0.000 1.161 343 F HN 0.148 nan 8.300 nan 0.000 0.583 344 D N 2.428 122.902 120.400 0.125 0.000 2.378 344 D HA 0.041 4.681 4.640 0.000 0.000 0.238 344 D C 0.896 177.207 176.300 0.018 0.000 1.180 344 D CA 0.417 54.438 54.000 0.035 0.000 0.895 344 D CB 0.412 41.241 40.800 0.048 0.000 1.192 344 D HN 0.594 nan 8.370 nan 0.000 0.438 345 M N -0.136 119.473 119.600 0.015 0.000 2.682 345 M HA -0.257 4.223 4.480 0.000 0.000 0.196 345 M C 0.900 177.224 176.300 0.040 0.000 0.542 345 M CA 0.797 56.128 55.300 0.051 0.000 0.593 345 M CB -2.096 30.534 32.600 0.050 0.000 2.183 345 M HN 0.800 nan 8.290 nan 0.000 0.663 346 G N -0.031 108.707 108.800 -0.103 0.000 2.198 346 G HA2 -0.262 3.699 3.960 0.000 0.000 0.260 346 G HA3 -0.262 3.699 3.960 0.000 0.000 0.260 346 G C 0.035 174.918 174.900 -0.028 0.000 1.025 346 G CA 0.622 45.629 45.100 -0.155 0.000 0.769 346 G HN 0.551 nan 8.290 nan 0.000 0.507 347 T N 0.055 114.617 114.554 0.014 0.000 2.901 347 T HA 0.440 4.790 4.350 0.000 0.000 0.301 347 T C 1.680 176.470 174.700 0.149 0.000 1.012 347 T CA 0.348 62.483 62.100 0.060 0.000 1.135 347 T CB 1.223 70.106 68.868 0.024 0.000 0.936 347 T HN 0.246 nan 8.240 nan 0.000 0.539 348 L N 1.949 123.245 121.223 0.121 0.000 2.749 348 L HA 0.446 4.786 4.340 0.000 0.000 0.242 348 L C 1.226 178.212 176.870 0.193 0.000 1.103 348 L CA -0.106 54.831 54.840 0.162 0.000 0.906 348 L CB 0.430 42.543 42.059 0.091 0.000 1.228 348 L HN 0.810 nan 8.230 nan 0.000 0.517 349 G N -0.368 108.496 108.800 0.107 0.000 2.488 349 G HA2 0.564 4.524 3.960 0.000 0.000 0.301 349 G HA3 0.564 4.524 3.960 0.000 0.000 0.301 349 G C -2.446 172.427 174.900 -0.045 0.000 1.339 349 G CA -0.354 44.774 45.100 0.046 0.000 0.803 349 G HN -0.208 nan 8.290 nan 0.000 0.482 350 L N -0.757 120.408 121.223 -0.097 0.000 2.612 350 L HA 0.890 5.230 4.340 0.000 0.000 0.256 350 L C -0.738 176.007 176.870 -0.208 0.000 0.949 350 L CA 0.179 54.919 54.840 -0.168 0.000 0.867 350 L CB 1.948 43.829 42.059 -0.296 0.000 1.417 350 L HN 1.895 nan 8.230 nan 0.000 0.414 351 A N 2.014 124.689 122.820 -0.243 0.000 2.604 351 A HA 0.754 5.074 4.320 0.000 0.000 0.295 351 A C -2.120 175.284 177.584 -0.301 0.000 1.067 351 A CA -0.468 51.424 52.037 -0.241 0.000 0.683 351 A CB 0.952 19.998 19.000 0.076 0.000 1.281 351 A HN 0.494 nan 8.150 nan 0.000 0.407 352 Y N 0.110 120.409 120.300 -0.001 0.000 2.354 352 Y HA 0.578 5.128 4.550 0.000 0.000 0.322 352 Y C 1.530 177.442 175.900 0.020 0.000 1.253 352 Y CA 0.665 58.748 58.100 -0.029 0.000 1.272 352 Y CB 1.627 40.060 38.460 -0.045 0.000 1.255 352 Y HN 1.563 nan 8.280 nan 0.000 0.500 353 G N -0.191 108.716 108.800 0.180 0.000 2.336 353 G HA2 -0.147 3.813 3.960 0.000 0.000 0.194 353 G HA3 -0.147 3.813 3.960 0.000 0.000 0.194 353 G C 0.767 175.725 174.900 0.097 0.000 0.999 353 G CA -0.081 45.094 45.100 0.125 0.000 0.669 353 G HN 1.235 nan 8.290 nan 0.000 0.482 354 G N 0.146 108.993 108.800 0.078 0.000 3.979 354 G HA2 0.567 4.527 3.960 0.000 0.000 0.287 354 G HA3 0.567 4.527 3.960 0.000 0.000 0.287 354 G C 0.189 175.068 174.900 -0.035 0.000 1.011 354 G CA 1.301 46.447 45.100 0.076 0.000 0.818 354 G HN 1.582 nan 8.290 nan 0.000 0.470 355 S N 0.130 115.807 115.700 -0.038 0.000 2.538 355 S HA 0.641 5.111 4.470 0.000 0.000 0.288 355 S C -2.150 172.461 174.600 0.018 0.000 1.108 355 S CA -1.282 56.895 58.200 -0.039 0.000 0.971 355 S CB 3.046 66.201 63.200 -0.075 0.000 1.041 355 S HN -0.068 nan 8.310 nan 0.000 0.483 356 P HA 0.124 nan 4.420 nan 0.000 0.249 356 P C -0.032 177.267 177.300 -0.002 0.000 1.229 356 P CA 0.217 63.319 63.100 0.004 0.000 0.788 356 P CB -0.063 31.646 31.700 0.015 0.000 1.072 357 R N -1.969 118.529 120.500 -0.003 0.000 2.795 357 R HA 0.740 5.080 4.340 0.000 0.000 0.268 357 R C -0.965 175.336 176.300 0.001 0.000 1.041 357 R CA -1.070 55.029 56.100 -0.002 0.000 0.927 357 R CB 0.433 30.730 30.300 -0.004 0.000 1.235 357 R HN -0.206 nan 8.270 nan 0.000 0.463 358 A N 1.050 123.877 122.820 0.011 0.000 2.483 358 A HA 0.208 4.528 4.320 0.000 0.000 0.238 358 A C -0.235 177.346 177.584 -0.004 0.000 1.070 358 A CA 0.405 52.454 52.037 0.019 0.000 0.770 358 A CB -0.679 18.336 19.000 0.025 0.000 1.008 358 A HN 0.927 nan 8.150 nan 0.000 0.497 359 N N -0.286 118.412 118.700 -0.003 0.000 2.740 359 N HA -0.190 4.550 4.740 0.000 0.000 0.248 359 N C 0.177 175.651 175.510 -0.061 0.000 1.062 359 N CA 0.906 53.937 53.050 -0.032 0.000 0.704 359 N CB -1.715 36.743 38.487 -0.050 0.000 0.968 359 N HN 0.952 nan 8.380 nan 0.000 0.547 360 S N -1.235 114.435 115.700 -0.051 0.000 2.690 360 S HA 0.327 4.797 4.470 0.000 0.000 0.285 360 S C 0.201 174.736 174.600 -0.107 0.000 1.135 360 S CA -0.931 57.199 58.200 -0.117 0.000 1.020 360 S CB 0.607 63.776 63.200 -0.050 0.000 1.159 360 S HN 0.249 nan 8.310 nan 0.000 0.534 361 H N 1.154 120.212 119.070 -0.020 0.000 3.140 361 H HA 0.372 4.928 4.556 0.000 0.000 0.316 361 H C 1.288 176.561 175.328 -0.093 0.000 0.986 361 H CA 1.536 57.552 56.048 -0.054 0.000 1.397 361 H CB -0.750 28.865 29.762 -0.246 0.000 1.377 361 H HN 1.150 nan 8.280 nan 0.000 0.585 362 G N 1.249 110.111 108.800 0.103 0.000 2.587 362 G HA2 0.197 4.157 3.960 0.000 0.000 0.212 362 G HA3 0.197 4.157 3.960 0.000 0.000 0.212 362 G C 0.174 175.147 174.900 0.122 0.000 1.327 362 G CA -0.049 45.107 45.100 0.093 0.000 0.898 362 G HN 1.431 nan 8.290 nan 0.000 0.551 363 G N -2.394 106.500 108.800 0.156 0.000 2.584 363 G HA2 0.330 4.290 3.960 0.000 0.000 0.229 363 G HA3 0.330 4.290 3.960 0.000 0.000 0.229 363 G C 1.084 176.019 174.900 0.059 0.000 1.320 363 G CA 1.759 46.926 45.100 0.112 0.000 0.891 363 G HN 2.626 nan 8.290 nan 0.000 0.573 364 V N -2.156 117.734 119.914 -0.040 0.000 2.843 364 V HA 0.338 4.458 4.120 0.000 0.000 0.305 364 V C 1.275 177.365 176.094 -0.007 0.000 1.120 364 V CA 0.172 62.433 62.300 -0.065 0.000 1.254 364 V CB -0.626 31.082 31.823 -0.192 0.000 0.901 364 V HN 2.555 nan 8.190 nan 0.000 0.503 365 c N 4.343 122.963 118.600 0.033 0.000 0.326 365 c HA -0.052 4.518 4.570 0.000 0.000 0.051 365 c C -1.671 172.456 174.090 0.063 0.000 0.198 365 c CA -0.454 55.896 56.329 0.036 0.000 0.847 365 c CB -1.885 40.623 42.510 -0.002 0.000 3.166 365 c HN 1.173 nan 8.230 nan 0.000 1.095 366 P HA 0.376 nan 4.420 nan 0.000 0.271 366 P C -0.713 176.704 177.300 0.195 0.000 1.220 366 P CA 0.531 63.705 63.100 0.123 0.000 0.768 366 P CB 0.791 32.429 31.700 -0.104 0.000 0.848 367 K N 2.325 122.910 120.400 0.308 0.000 2.565 367 K HA 0.570 4.890 4.320 0.000 0.000 0.249 367 K C -0.874 175.698 176.600 -0.046 0.000 0.958 367 K CA -0.770 55.573 56.287 0.094 0.000 0.806 367 K CB 1.941 34.426 32.500 -0.025 0.000 1.194 367 K HN 0.483 nan 8.250 nan 0.000 0.434 368 A N 3.447 126.148 122.820 -0.200 0.000 2.425 368 A HA 0.373 4.694 4.320 0.000 0.000 0.249 368 A C -1.325 175.909 177.584 -0.583 0.000 1.084 368 A CA 0.185 51.901 52.037 -0.536 0.000 0.781 368 A CB -0.017 18.777 19.000 -0.343 0.000 1.019 368 A HN 0.641 nan 8.150 nan 0.000 0.490 369 Y N 0.341 120.450 120.300 -0.318 0.000 2.329 369 Y HA 0.319 4.869 4.550 0.000 0.000 0.328 369 Y C -0.514 175.298 175.900 -0.148 0.000 0.992 369 Y CA -0.366 57.624 58.100 -0.183 0.000 1.151 369 Y CB 1.435 39.769 38.460 -0.211 0.000 1.150 369 Y HN 0.688 nan 8.280 nan 0.000 0.450 370 Y N 2.711 122.980 120.300 -0.052 0.000 2.496 370 Y HA 0.207 4.757 4.550 0.000 0.000 0.334 370 Y C 0.528 176.415 175.900 -0.021 0.000 1.080 370 Y CA 0.226 58.297 58.100 -0.049 0.000 1.355 370 Y CB 0.799 39.230 38.460 -0.049 0.000 1.193 370 Y HN 0.532 nan 8.280 nan 0.000 0.523 371 S N 8.709 124.130 115.700 -0.465 0.000 2.409 371 S HA 0.278 4.748 4.470 0.000 0.000 0.308 371 S C -1.729 172.613 174.600 -0.430 0.000 1.080 371 S CA -1.662 56.352 58.200 -0.311 0.000 1.081 371 S CB 0.583 63.669 63.200 -0.189 0.000 1.009 371 S HN 0.633 nan 8.310 nan 0.000 0.502 372 P HA -0.115 nan 4.420 nan 0.000 0.215 372 P C 1.580 178.867 177.300 -0.022 0.000 1.153 372 P CA 0.524 63.661 63.100 0.062 0.000 0.853 372 P CB 0.070 31.849 31.700 0.130 0.000 0.788 373 V N 0.095 119.967 119.914 -0.070 0.000 2.358 373 V HA -0.097 4.023 4.120 0.000 0.000 0.246 373 V C 2.167 178.185 176.094 -0.126 0.000 1.047 373 V CA 2.617 64.865 62.300 -0.087 0.000 1.035 373 V CB -1.517 30.245 31.823 -0.101 0.000 0.658 373 V HN 0.163 nan 8.190 nan 0.000 0.452 374 G N -1.266 107.434 108.800 -0.167 0.000 2.534 374 G HA2 -0.115 3.845 3.960 0.000 0.000 0.217 374 G HA3 -0.115 3.845 3.960 0.000 0.000 0.217 374 G C 0.888 175.810 174.900 0.036 0.000 1.128 374 G CA 0.464 45.518 45.100 -0.076 0.000 0.784 374 G HN 0.502 nan 8.290 nan 0.000 0.542 375 K N -0.636 119.689 120.400 -0.125 0.000 3.071 375 K HA -0.200 4.121 4.320 0.000 0.000 0.265 375 K C 0.175 176.708 176.600 -0.112 0.000 1.060 375 K CA 1.690 57.937 56.287 -0.067 0.000 0.767 375 K CB -1.829 30.710 32.500 0.066 0.000 1.241 375 K HN 0.839 nan 8.250 nan 0.000 0.486 376 K N -1.751 118.392 120.400 -0.428 0.000 2.642 376 K HA 0.338 4.658 4.320 0.000 0.000 0.290 376 K C -1.009 175.368 176.600 -0.372 0.000 1.006 376 K CA -1.040 55.101 56.287 -0.243 0.000 0.869 376 K CB 0.741 33.201 32.500 -0.067 0.000 1.499 376 K HN -0.181 nan 8.250 nan 0.000 0.403 377 N N 0.961 119.578 118.700 -0.139 0.000 2.518 377 N HA 0.294 5.034 4.740 0.000 0.000 0.266 377 N C -0.266 175.083 175.510 -0.268 0.000 1.196 377 N CA -0.071 52.867 53.050 -0.187 0.000 0.947 377 N CB 0.334 38.724 38.487 -0.160 0.000 1.098 377 N HN 0.569 nan 8.380 nan 0.000 0.450 378 I N -1.148 119.211 120.570 -0.352 0.000 3.206 378 I HA 0.615 4.785 4.170 0.000 0.000 0.313 378 I C -1.294 174.499 176.117 -0.540 0.000 1.103 378 I CA -0.834 60.300 61.300 -0.277 0.000 0.985 378 I CB 1.229 39.178 38.000 -0.085 0.000 1.240 378 I HN 0.225 nan 8.210 nan 0.000 0.464 379 Y N 1.560 121.862 120.300 0.002 0.000 2.477 379 Y HA 0.619 5.169 4.550 0.000 0.000 0.347 379 Y C 0.011 175.915 175.900 0.006 0.000 0.981 379 Y CA -0.818 57.317 58.100 0.057 0.000 1.033 379 Y CB 2.096 40.565 38.460 0.015 0.000 1.245 379 Y HN 0.418 nan 8.280 nan 0.000 0.455 380 L N 2.767 124.066 121.223 0.126 0.000 2.791 380 L HA 0.171 4.512 4.340 0.000 0.000 0.239 380 L C 0.346 177.349 176.870 0.221 0.000 1.203 380 L CA -0.097 54.726 54.840 -0.028 0.000 1.002 380 L CB -0.248 41.526 42.059 -0.474 0.000 1.295 380 L HN 0.618 nan 8.230 nan 0.000 0.504 381 N N 0.086 118.918 118.700 0.220 0.000 3.052 381 N HA 0.034 4.775 4.740 0.000 0.000 0.302 381 N C -0.243 175.371 175.510 0.173 0.000 1.332 381 N CA -0.127 53.029 53.050 0.177 0.000 1.129 381 N CB 0.141 38.705 38.487 0.128 0.000 1.436 381 N HN 0.196 nan 8.380 nan 0.000 0.536 382 S N -2.070 113.769 115.700 0.232 0.000 2.627 382 S HA 0.959 5.429 4.470 0.000 0.000 0.283 382 S C -0.195 174.437 174.600 0.053 0.000 1.127 382 S CA -0.609 57.698 58.200 0.180 0.000 0.863 382 S CB 2.187 65.502 63.200 0.192 0.000 1.121 382 S HN 0.496 nan 8.310 nan 0.000 0.479 383 G N -0.240 108.525 108.800 -0.060 0.000 2.576 383 G HA2 0.620 4.580 3.960 0.000 0.000 0.290 383 G HA3 0.620 4.580 3.960 0.000 0.000 0.290 383 G C -1.854 172.566 174.900 -0.799 0.000 1.442 383 G CA -0.491 44.443 45.100 -0.277 0.000 0.792 383 G HN 1.529 nan 8.290 nan 0.000 0.491 384 L N -2.343 118.444 121.223 -0.728 0.000 2.424 384 L HA 0.993 5.333 4.340 0.000 0.000 0.258 384 L C -0.521 176.105 176.870 -0.406 0.000 0.995 384 L CA -0.782 53.557 54.840 -0.834 0.000 0.821 384 L CB 2.010 43.735 42.059 -0.557 0.000 1.383 384 L HN 0.466 nan 8.230 nan 0.000 0.410 385 T N 0.850 115.207 114.554 -0.328 0.000 2.881 385 T HA 0.631 4.981 4.350 0.000 0.000 0.290 385 T C -0.906 173.836 174.700 0.070 0.000 1.000 385 T CA -0.497 61.591 62.100 -0.019 0.000 0.978 385 T CB 1.614 70.475 68.868 -0.011 0.000 0.997 385 T HN 0.825 nan 8.240 nan 0.000 0.443 386 S N 0.982 116.790 115.700 0.179 0.000 2.501 386 S HA 0.527 4.997 4.470 0.000 0.000 0.301 386 S C 1.033 175.738 174.600 0.174 0.000 1.096 386 S CA -0.569 57.716 58.200 0.142 0.000 1.063 386 S CB 0.962 64.142 63.200 -0.033 0.000 1.042 386 S HN 0.826 nan 8.310 nan 0.000 0.494 387 T N 0.847 115.543 114.554 0.237 0.000 3.145 387 T HA 0.346 4.696 4.350 0.000 0.000 0.255 387 T C 0.249 174.972 174.700 0.038 0.000 1.039 387 T CA -0.212 62.043 62.100 0.257 0.000 0.928 387 T CB -0.216 68.914 68.868 0.437 0.000 1.029 387 T HN 0.468 nan 8.240 nan 0.000 0.554 388 K N 1.320 121.521 120.400 -0.333 0.000 2.221 388 K HA 0.561 4.882 4.320 0.000 0.000 0.258 388 K C -1.521 174.871 176.600 -0.346 0.000 0.944 388 K CA -0.730 55.200 56.287 -0.595 0.000 0.823 388 K CB 0.928 32.645 32.500 -1.305 0.000 1.113 388 K HN 0.070 nan 8.250 nan 0.000 0.431 389 N N 2.404 120.967 118.700 -0.228 0.000 2.452 389 N HA 0.192 4.932 4.740 0.000 0.000 0.277 389 N C -1.678 173.779 175.510 -0.088 0.000 1.078 389 N CA -0.309 52.609 53.050 -0.220 0.000 0.947 389 N CB 0.533 38.958 38.487 -0.103 0.000 1.655 389 N HN 0.599 nan 8.380 nan 0.000 0.490 390 Y N 1.601 121.863 120.300 -0.062 0.000 3.108 390 Y HA -0.201 4.349 4.550 0.000 0.000 0.208 390 Y C 1.569 177.440 175.900 -0.049 0.000 1.245 390 Y CA 1.531 59.606 58.100 -0.042 0.000 1.171 390 Y CB -1.730 36.719 38.460 -0.019 0.000 1.331 390 Y HN 0.914 nan 8.280 nan 0.000 0.534 391 G N -2.519 106.281 108.800 -0.000 0.000 2.184 391 G HA2 -0.068 3.892 3.960 0.000 0.000 0.264 391 G HA3 -0.068 3.892 3.960 0.000 0.000 0.264 391 G C 0.237 175.134 174.900 -0.005 0.000 0.975 391 G CA 0.763 45.852 45.100 -0.019 0.000 0.642 391 G HN 1.183 nan 8.290 nan 0.000 0.536 392 K N -0.198 120.209 120.400 0.012 0.000 2.395 392 K HA 0.864 5.185 4.320 0.000 0.000 0.247 392 K C 0.188 176.828 176.600 0.067 0.000 0.973 392 K CA 0.240 56.559 56.287 0.054 0.000 0.828 392 K CB 0.761 33.299 32.500 0.064 0.000 1.272 392 K HN 0.694 nan 8.250 nan 0.000 0.439 393 T N 2.494 117.144 114.554 0.160 0.000 2.888 393 T HA 0.315 4.665 4.350 0.000 0.000 0.301 393 T C 0.968 175.750 174.700 0.137 0.000 1.001 393 T CA 0.150 62.382 62.100 0.220 0.000 1.147 393 T CB -0.701 68.290 68.868 0.204 0.000 0.931 393 T HN 0.605 nan 8.240 nan 0.000 0.541 394 I N 1.054 121.707 120.570 0.139 0.000 2.945 394 I HA 0.424 4.594 4.170 0.000 0.000 0.292 394 I C 0.189 176.391 176.117 0.141 0.000 1.093 394 I CA -1.042 60.334 61.300 0.126 0.000 1.336 394 I CB 0.359 38.433 38.000 0.124 0.000 1.435 394 I HN 0.425 nan 8.210 nan 0.000 0.593 395 L N 3.342 124.635 121.223 0.117 0.000 2.461 395 L HA 0.062 4.402 4.340 0.000 0.000 0.272 395 L C 1.658 178.614 176.870 0.143 0.000 1.197 395 L CA -0.003 54.903 54.840 0.111 0.000 0.836 395 L CB 0.723 42.828 42.059 0.075 0.000 1.105 395 L HN 0.808 nan 8.230 nan 0.000 0.477 396 T N 0.896 115.539 114.554 0.148 0.000 2.699 396 T HA -0.222 4.128 4.350 0.000 0.000 0.268 396 T C 1.725 176.482 174.700 0.095 0.000 1.036 396 T CA 2.033 64.223 62.100 0.149 0.000 1.147 396 T CB -0.177 68.741 68.868 0.084 0.000 0.862 396 T HN 0.685 nan 8.240 nan 0.000 0.446 397 K N 1.542 121.981 120.400 0.065 0.000 2.152 397 K HA -0.127 4.193 4.320 0.000 0.000 0.206 397 K C 1.979 178.619 176.600 0.067 0.000 1.048 397 K CA 1.649 57.965 56.287 0.048 0.000 0.933 397 K CB -0.203 32.313 32.500 0.026 0.000 0.721 397 K HN 0.368 nan 8.250 nan 0.000 0.447 398 E N 0.971 121.223 120.200 0.087 0.000 2.046 398 E HA -0.104 4.246 4.350 0.000 0.000 0.190 398 E C 2.255 178.934 176.600 0.131 0.000 0.982 398 E CA 0.930 57.388 56.400 0.097 0.000 0.800 398 E CB -0.179 29.581 29.700 0.099 0.000 0.756 398 E HN 0.487 nan 8.360 nan 0.000 0.449 399 A N 1.860 124.786 122.820 0.178 0.000 1.892 399 A HA -0.269 4.051 4.320 0.000 0.000 0.218 399 A C 1.681 179.398 177.584 0.221 0.000 1.188 399 A CA 2.063 54.250 52.037 0.250 0.000 0.631 399 A CB -0.593 18.628 19.000 0.368 0.000 0.822 399 A HN 0.112 nan 8.150 nan 0.000 0.447 400 D N -0.001 120.491 120.400 0.153 0.000 2.123 400 D HA -0.135 4.505 4.640 0.000 0.000 0.196 400 D C 1.839 178.216 176.300 0.127 0.000 0.992 400 D CA 1.188 55.260 54.000 0.120 0.000 0.833 400 D CB -0.324 40.515 40.800 0.066 0.000 0.954 400 D HN 0.498 nan 8.370 nan 0.000 0.455 401 L N -0.081 121.208 121.223 0.109 0.000 2.240 401 L HA -0.064 4.277 4.340 0.000 0.000 0.211 401 L C 2.372 179.327 176.870 0.141 0.000 1.106 401 L CA 0.224 55.122 54.840 0.098 0.000 0.793 401 L CB -0.203 41.892 42.059 0.062 0.000 0.927 401 L HN -0.052 nan 8.230 nan 0.000 0.446 402 V N -0.246 119.760 119.914 0.153 0.000 2.261 402 V HA -0.282 3.838 4.120 0.000 0.000 0.246 402 V C 2.577 178.805 176.094 0.224 0.000 1.047 402 V CA 2.488 64.891 62.300 0.172 0.000 1.015 402 V CB -0.858 31.069 31.823 0.173 0.000 0.642 402 V HN 0.455 nan 8.190 nan 0.000 0.446 403 T N -0.393 114.284 114.554 0.204 0.000 2.746 403 T HA -0.194 4.156 4.350 0.000 0.000 0.267 403 T C 1.946 176.752 174.700 0.177 0.000 1.039 403 T CA 2.035 64.212 62.100 0.128 0.000 1.142 403 T CB -0.465 68.483 68.868 0.133 0.000 0.866 403 T HN 0.569 nan 8.240 nan 0.000 0.444 404 T N 0.718 115.407 114.554 0.226 0.000 2.684 404 T HA -0.175 4.175 4.350 0.000 0.000 0.267 404 T C 1.761 176.654 174.700 0.321 0.000 1.036 404 T CA 1.832 64.118 62.100 0.310 0.000 1.148 404 T CB -0.492 68.463 68.868 0.146 0.000 0.863 404 T HN 0.620 nan 8.240 nan 0.000 0.436 405 H N 1.120 120.275 119.070 0.142 0.000 2.321 405 H HA -0.069 4.487 4.556 0.000 0.000 0.300 405 H C 2.329 177.770 175.328 0.187 0.000 1.087 405 H CA 1.654 57.776 56.048 0.123 0.000 1.319 405 H CB 0.075 29.900 29.762 0.106 0.000 1.379 405 H HN 0.131 nan 8.280 nan 0.000 0.501 406 E N 0.628 121.069 120.200 0.402 0.000 2.077 406 E HA -0.135 4.215 4.350 0.000 0.000 0.193 406 E C 2.566 179.373 176.600 0.344 0.000 0.989 406 E CA 0.953 57.594 56.400 0.401 0.000 0.800 406 E CB -0.394 29.540 29.700 0.391 0.000 0.746 406 E HN 0.553 nan 8.360 nan 0.000 0.452 407 L N 0.242 121.655 121.223 0.316 0.000 2.131 407 L HA -0.083 4.257 4.340 0.000 0.000 0.210 407 L C 2.418 179.592 176.870 0.507 0.000 1.092 407 L CA 1.106 56.163 54.840 0.362 0.000 0.759 407 L CB -0.722 41.454 42.059 0.196 0.000 0.903 407 L HN 0.182 nan 8.230 nan 0.000 0.435 408 G N -1.049 108.026 108.800 0.459 0.000 2.418 408 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 408 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 408 G C 1.388 176.417 174.900 0.214 0.000 1.158 408 G CA 0.497 45.837 45.100 0.399 0.000 0.771 408 G HN 0.351 nan 8.290 nan 0.000 0.545 409 H N 0.649 119.822 119.070 0.171 0.000 2.353 409 H HA -0.037 4.519 4.556 0.000 0.000 0.300 409 H C 2.585 178.001 175.328 0.146 0.000 1.090 409 H CA 1.395 57.502 56.048 0.099 0.000 1.327 409 H CB -0.431 29.357 29.762 0.043 0.000 1.383 409 H HN 0.443 nan 8.280 nan 0.000 0.508 410 N N -0.036 118.865 118.700 0.334 0.000 2.205 410 N HA -0.140 4.600 4.740 0.000 0.000 0.186 410 N C 1.027 176.642 175.510 0.175 0.000 1.015 410 N CA 0.543 53.742 53.050 0.248 0.000 0.862 410 N CB -0.131 38.512 38.487 0.261 0.000 0.986 410 N HN 0.104 nan 8.380 nan 0.000 0.429 411 F N -0.133 119.873 119.950 0.094 0.000 2.802 411 F HA 0.173 4.700 4.527 0.000 0.000 0.300 411 F C 1.791 177.561 175.800 -0.050 0.000 1.168 411 F CA 0.458 58.464 58.000 0.011 0.000 1.433 411 F CB 0.140 39.126 39.000 -0.025 0.000 1.115 411 F HN 0.076 nan 8.300 nan 0.000 0.582 412 G N -0.319 108.557 108.800 0.127 0.000 2.179 412 G HA2 -0.106 3.854 3.960 0.000 0.000 0.220 412 G HA3 -0.106 3.854 3.960 0.000 0.000 0.220 412 G C 0.348 175.293 174.900 0.075 0.000 0.990 412 G CA -0.215 44.923 45.100 0.065 0.000 0.646 412 G HN 0.593 nan 8.290 nan 0.000 0.517 413 A N 0.382 123.260 122.820 0.097 0.000 2.388 413 A HA 0.670 4.990 4.320 0.000 0.000 0.257 413 A C 0.617 178.260 177.584 0.097 0.000 1.095 413 A CA 0.585 52.668 52.037 0.076 0.000 0.791 413 A CB 0.350 19.398 19.000 0.080 0.000 1.029 413 A HN 0.990 nan 8.150 nan 0.000 0.489 414 E N 1.519 121.772 120.200 0.088 0.000 2.284 414 E HA 0.406 4.756 4.350 0.000 0.000 0.255 414 E C -0.764 175.901 176.600 0.109 0.000 1.052 414 E CA -0.774 55.682 56.400 0.094 0.000 0.904 414 E CB 0.356 30.092 29.700 0.060 0.000 1.217 414 E HN 0.778 nan 8.360 nan 0.000 0.438 415 H N -0.001 119.164 119.070 0.159 0.000 2.790 415 H HA 0.048 4.604 4.556 0.000 0.000 0.358 415 H C -0.378 174.994 175.328 0.074 0.000 1.103 415 H CA -0.543 55.571 56.048 0.110 0.000 1.426 415 H CB 0.586 30.415 29.762 0.111 0.000 1.424 415 H HN 0.385 nan 8.280 nan 0.000 0.599 416 D N 3.161 123.692 120.400 0.218 0.000 2.357 416 D HA 0.052 4.692 4.640 0.000 0.000 0.242 416 D C -1.960 174.402 176.300 0.103 0.000 1.153 416 D CA -1.244 52.861 54.000 0.175 0.000 0.918 416 D CB 0.443 41.403 40.800 0.267 0.000 1.181 416 D HN 0.382 nan 8.370 nan 0.000 0.435 417 P HA 0.046 nan 4.420 nan 0.000 0.272 417 P C -0.245 177.098 177.300 0.071 0.000 1.223 417 P CA -0.361 62.784 63.100 0.076 0.000 0.784 417 P CB 0.681 32.437 31.700 0.092 0.000 0.923 418 D N 0.086 120.490 120.400 0.006 0.000 2.358 418 D HA 0.300 4.940 4.640 0.000 0.000 0.244 418 D C 0.954 177.369 176.300 0.191 0.000 1.163 418 D CA 0.230 54.260 54.000 0.049 0.000 0.945 418 D CB 0.617 41.398 40.800 -0.031 0.000 1.152 418 D HN 0.605 nan 8.370 nan 0.000 0.451 419 G N -0.029 108.936 108.800 0.274 0.000 2.536 419 G HA2 -0.230 3.730 3.960 0.000 0.000 0.277 419 G HA3 -0.230 3.730 3.960 0.000 0.000 0.277 419 G C -0.728 174.240 174.900 0.112 0.000 1.155 419 G CA 0.356 45.548 45.100 0.152 0.000 0.960 419 G HN 0.801 nan 8.290 nan 0.000 0.544 420 L N 1.041 122.310 121.223 0.077 0.000 2.356 420 L HA 0.901 5.241 4.340 0.000 0.000 0.277 420 L C 0.266 177.175 176.870 0.065 0.000 0.996 420 L CA 0.860 55.732 54.840 0.052 0.000 0.822 420 L CB 1.240 43.313 42.059 0.023 0.000 1.256 420 L HN 2.179 nan 8.230 nan 0.000 0.413 421 A N 3.450 126.315 122.820 0.076 0.000 2.536 421 A HA 0.362 4.682 4.320 0.000 0.000 0.293 421 A C 0.463 178.101 177.584 0.090 0.000 1.119 421 A CA 0.038 52.123 52.037 0.081 0.000 0.654 421 A CB 0.625 19.683 19.000 0.097 0.000 1.291 421 A HN 0.756 nan 8.150 nan 0.000 0.439 422 E N -0.651 119.600 120.200 0.085 0.000 2.130 422 E HA -0.215 4.136 4.350 0.000 0.000 0.196 422 E C 0.936 177.626 176.600 0.149 0.000 0.998 422 E CA 2.091 58.547 56.400 0.092 0.000 0.806 422 E CB -0.158 29.581 29.700 0.065 0.000 0.738 422 E HN 0.624 nan 8.360 nan 0.000 0.459 423 c N 0.107 118.801 118.600 0.157 0.000 2.693 423 c HA 0.519 5.089 4.570 0.000 0.000 0.286 423 c C 0.719 175.007 174.090 0.330 0.000 1.277 423 c CA 0.074 56.537 56.329 0.223 0.000 1.705 423 c CB -0.463 42.134 42.510 0.145 0.000 1.879 423 c HN 0.377 nan 8.230 nan 0.000 0.607 424 A N 1.171 124.134 122.820 0.239 0.000 3.300 424 A HA 0.552 4.872 4.320 0.000 0.000 0.300 424 A C -2.902 174.698 177.584 0.028 0.000 1.099 424 A CA -0.675 51.462 52.037 0.167 0.000 0.846 424 A CB 0.189 19.350 19.000 0.267 0.000 1.255 424 A HN 0.187 nan 8.150 nan 0.000 0.519 425 P HA 0.160 nan 4.420 nan 0.000 0.271 425 P C 0.016 177.234 177.300 -0.136 0.000 1.244 425 P CA -0.167 62.891 63.100 -0.070 0.000 0.793 425 P CB 0.582 32.219 31.700 -0.105 0.000 0.984 426 N N -0.993 117.645 118.700 -0.104 0.000 2.381 426 N HA 0.188 4.928 4.740 0.000 0.000 0.254 426 N C 1.419 176.837 175.510 -0.154 0.000 1.264 426 N CA 0.012 52.990 53.050 -0.120 0.000 0.942 426 N CB -0.912 37.532 38.487 -0.072 0.000 1.190 426 N HN 0.415 nan 8.380 nan 0.000 0.495 427 E N -0.249 119.855 120.200 -0.161 0.000 2.130 427 E HA -0.286 4.064 4.350 0.000 0.000 0.196 427 E C 1.381 177.942 176.600 -0.065 0.000 0.998 427 E CA 1.999 58.310 56.400 -0.148 0.000 0.806 427 E CB -1.262 28.373 29.700 -0.108 0.000 0.738 427 E HN 0.871 nan 8.360 nan 0.000 0.459 428 D N -0.639 119.730 120.400 -0.053 0.000 2.178 428 D HA -0.125 4.515 4.640 0.000 0.000 0.202 428 D C 1.953 178.230 176.300 -0.039 0.000 0.974 428 D CA 1.091 55.071 54.000 -0.033 0.000 0.841 428 D CB 0.078 40.862 40.800 -0.026 0.000 0.953 428 D HN 0.373 nan 8.370 nan 0.000 0.478 429 Q N -1.081 118.683 119.800 -0.059 0.000 2.403 429 Q HA 0.216 4.556 4.340 0.000 0.000 0.203 429 Q C 1.149 177.094 176.000 -0.092 0.000 0.932 429 Q CA 0.745 56.512 55.803 -0.059 0.000 0.945 429 Q CB 1.332 30.040 28.738 -0.050 0.000 1.045 429 Q HN 0.456 nan 8.270 nan 0.000 0.511 430 G N -0.657 108.081 108.800 -0.104 0.000 2.255 430 G HA2 -0.114 3.846 3.960 0.000 0.000 0.196 430 G HA3 -0.114 3.846 3.960 0.000 0.000 0.196 430 G C 0.518 175.307 174.900 -0.185 0.000 0.998 430 G CA -0.140 44.886 45.100 -0.123 0.000 0.656 430 G HN 0.734 nan 8.290 nan 0.000 0.490 431 G N 0.020 108.659 108.800 -0.268 0.000 2.660 431 G HA2 0.212 4.172 3.960 0.000 0.000 0.215 431 G HA3 0.212 4.172 3.960 0.000 0.000 0.215 431 G C -0.221 174.400 174.900 -0.465 0.000 1.345 431 G CA 0.061 44.922 45.100 -0.398 0.000 0.877 431 G HN 0.887 nan 8.290 nan 0.000 0.549 432 K N -0.432 119.676 120.400 -0.487 0.000 2.168 432 K HA 0.496 4.816 4.320 0.000 0.000 0.258 432 K C -0.094 176.301 176.600 -0.340 0.000 1.010 432 K CA -0.217 55.800 56.287 -0.451 0.000 0.929 432 K CB 0.373 32.459 32.500 -0.690 0.000 0.998 432 K HN 0.437 nan 8.250 nan 0.000 0.479 433 Y N -0.387 119.896 120.300 -0.027 0.000 2.326 433 Y HA -0.007 4.543 4.550 0.000 0.000 0.324 433 Y C 1.838 177.742 175.900 0.006 0.000 1.291 433 Y CA -0.185 57.905 58.100 -0.016 0.000 1.348 433 Y CB 0.567 39.038 38.460 0.019 0.000 1.294 433 Y HN 0.333 nan 8.280 nan 0.000 0.525 434 V N 1.789 121.745 119.914 0.070 0.000 2.453 434 V HA -0.269 3.852 4.120 0.000 0.000 0.252 434 V C 1.500 177.716 176.094 0.204 0.000 1.068 434 V CA 1.855 64.153 62.300 -0.004 0.000 1.070 434 V CB -0.325 31.309 31.823 -0.314 0.000 0.664 434 V HN 0.717 nan 8.190 nan 0.000 0.461 435 M N -0.846 118.863 119.600 0.181 0.000 2.633 435 M HA 0.146 4.626 4.480 0.000 0.000 0.226 435 M C 0.342 176.838 176.300 0.327 0.000 1.137 435 M CA -0.545 54.885 55.300 0.217 0.000 1.020 435 M CB -1.487 31.184 32.600 0.117 0.000 1.675 435 M HN 0.410 nan 8.290 nan 0.000 0.500 436 Y N 3.790 124.197 120.300 0.177 0.000 2.597 436 Y HA 0.047 4.597 4.550 0.000 0.000 0.336 436 Y C -1.186 174.688 175.900 -0.043 0.000 1.216 436 Y CA -1.000 57.145 58.100 0.076 0.000 1.463 436 Y CB 0.593 39.071 38.460 0.029 0.000 1.303 436 Y HN 0.107 nan 8.280 nan 0.000 0.576 437 P HA -0.059 nan 4.420 nan 0.000 0.226 437 P C -0.270 176.800 177.300 -0.382 0.000 1.153 437 P CA 1.346 63.998 63.100 -0.746 0.000 0.777 437 P CB 0.350 31.676 31.700 -0.622 0.000 0.794 438 I N 0.398 120.867 120.570 -0.167 0.000 2.336 438 I HA 0.318 4.488 4.170 0.000 0.000 0.292 438 I C 0.511 176.687 176.117 0.098 0.000 0.991 438 I CA -1.381 59.944 61.300 0.040 0.000 1.227 438 I CB 1.530 39.629 38.000 0.165 0.000 1.366 438 I HN -0.162 nan 8.210 nan 0.000 0.466 439 A N 6.763 129.591 122.820 0.013 0.000 2.563 439 A HA 0.178 4.499 4.320 0.000 0.000 0.256 439 A C 0.276 177.890 177.584 0.051 0.000 1.056 439 A CA -0.181 51.857 52.037 0.001 0.000 0.775 439 A CB -0.410 18.597 19.000 0.011 0.000 0.973 439 A HN 0.648 nan 8.150 nan 0.000 0.516 440 V N 2.761 122.704 119.914 0.048 0.000 2.508 440 V HA 0.325 4.445 4.120 0.000 0.000 0.281 440 V C 1.249 177.374 176.094 0.052 0.000 1.041 440 V CA 0.219 62.546 62.300 0.045 0.000 1.016 440 V CB 0.324 32.164 31.823 0.028 0.000 0.984 440 V HN 1.246 nan 8.190 nan 0.000 0.478 441 S N 2.911 118.651 115.700 0.066 0.000 2.383 441 S HA 0.061 4.531 4.470 0.000 0.000 0.229 441 S C 1.764 176.388 174.600 0.041 0.000 1.030 441 S CA 1.264 59.500 58.200 0.059 0.000 1.002 441 S CB -0.627 62.610 63.200 0.061 0.000 0.829 441 S HN 2.572 nan 8.310 nan 0.000 0.467 442 G N 0.946 109.771 108.800 0.042 0.000 2.195 442 G HA2 -0.223 3.737 3.960 0.000 0.000 0.224 442 G HA3 -0.223 3.737 3.960 0.000 0.000 0.224 442 G C 0.358 175.241 174.900 -0.028 0.000 0.990 442 G CA 0.356 45.464 45.100 0.013 0.000 0.639 442 G HN 0.488 nan 8.290 nan 0.000 0.514 443 D N 0.632 120.987 120.400 -0.075 0.000 2.264 443 D HA 0.076 4.716 4.640 0.000 0.000 0.208 443 D C 1.026 177.076 176.300 -0.417 0.000 0.966 443 D CA 0.975 54.819 54.000 -0.260 0.000 0.864 443 D CB -0.044 40.525 40.800 -0.386 0.000 0.933 443 D HN 0.710 nan 8.370 nan 0.000 0.499 444 H N -0.334 118.694 119.070 -0.070 0.000 2.529 444 H HA 0.193 4.750 4.556 0.000 0.000 0.348 444 H C 0.871 176.140 175.328 -0.099 0.000 1.152 444 H CA -0.507 55.487 56.048 -0.091 0.000 1.202 444 H CB 1.994 31.683 29.762 -0.121 0.000 1.562 444 H HN -0.081 nan 8.280 nan 0.000 0.515 445 E N 1.318 121.527 120.200 0.014 0.000 2.086 445 E HA -0.219 4.131 4.350 0.000 0.000 0.200 445 E C 0.781 177.344 176.600 -0.062 0.000 1.012 445 E CA 1.305 57.686 56.400 -0.031 0.000 0.812 445 E CB 0.226 29.906 29.700 -0.033 0.000 0.743 445 E HN 0.462 nan 8.360 nan 0.000 0.453 446 N N 0.471 119.084 118.700 -0.145 0.000 2.457 446 N HA -0.061 4.679 4.740 0.000 0.000 0.180 446 N C 1.063 176.475 175.510 -0.164 0.000 1.050 446 N CA 0.499 53.390 53.050 -0.265 0.000 0.906 446 N CB -0.381 37.636 38.487 -0.783 0.000 0.968 446 N HN 0.290 nan 8.380 nan 0.000 0.445 447 N N 0.845 119.482 118.700 -0.106 0.000 2.192 447 N HA -0.133 4.607 4.740 0.000 0.000 0.188 447 N C 0.657 176.136 175.510 -0.051 0.000 1.013 447 N CA 0.916 53.933 53.050 -0.054 0.000 0.863 447 N CB -0.006 38.477 38.487 -0.006 0.000 0.990 447 N HN 0.256 nan 8.380 nan 0.000 0.430 448 K N -0.131 120.237 120.400 -0.053 0.000 2.446 448 K HA 0.251 4.571 4.320 0.000 0.000 0.203 448 K C -0.100 176.435 176.600 -0.109 0.000 1.027 448 K CA 0.104 56.347 56.287 -0.074 0.000 1.166 448 K CB 0.479 32.955 32.500 -0.040 0.000 0.869 448 K HN 0.128 nan 8.250 nan 0.000 0.504 449 M N -0.086 119.471 119.600 -0.071 0.000 2.690 449 M HA 0.385 4.865 4.480 0.000 0.000 0.302 449 M C -1.000 175.259 176.300 -0.069 0.000 1.234 449 M CA -0.940 54.352 55.300 -0.013 0.000 0.853 449 M CB 1.691 34.407 32.600 0.194 0.000 1.748 449 M HN -0.170 nan 8.290 nan 0.000 0.469 450 F N 0.342 120.256 119.950 -0.060 0.000 2.399 450 F HA 0.377 4.905 4.527 0.000 0.000 0.334 450 F C 0.942 176.452 175.800 -0.483 0.000 1.097 450 F CA -0.277 57.637 58.000 -0.142 0.000 1.076 450 F CB 1.493 40.413 39.000 -0.134 0.000 1.162 450 F HN 0.540 nan 8.300 nan 0.000 0.495 451 S N 1.879 117.342 115.700 -0.396 0.000 2.617 451 S HA 0.090 4.560 4.470 0.000 0.000 0.259 451 S C 0.934 175.348 174.600 -0.310 0.000 1.301 451 S CA -0.706 57.006 58.200 -0.813 0.000 0.984 451 S CB 0.808 63.818 63.200 -0.317 0.000 0.954 451 S HN 0.638 nan 8.310 nan 0.000 0.572 452 Q N -0.013 119.642 119.800 -0.242 0.000 2.124 452 Q HA -0.077 4.263 4.340 0.000 0.000 0.202 452 Q C 2.551 178.542 176.000 -0.015 0.000 0.977 452 Q CA 1.535 57.283 55.803 -0.092 0.000 0.850 452 Q CB -1.339 27.364 28.738 -0.059 0.000 0.901 452 Q HN 0.838 nan 8.270 nan 0.000 0.429 453 c N 0.384 118.986 118.600 0.003 0.000 2.413 453 c HA -0.107 4.463 4.570 0.000 0.000 0.276 453 c C 3.002 177.138 174.090 0.076 0.000 1.236 453 c CA 1.078 57.435 56.329 0.047 0.000 1.735 453 c CB -1.087 41.463 42.510 0.067 0.000 2.031 453 c HN 0.477 nan 8.230 nan 0.000 0.474 454 S N 0.443 116.206 115.700 0.106 0.000 2.368 454 S HA -0.171 4.299 4.470 0.000 0.000 0.225 454 S C 1.873 176.571 174.600 0.163 0.000 1.030 454 S CA 1.305 59.606 58.200 0.168 0.000 0.999 454 S CB -0.274 63.135 63.200 0.348 0.000 0.844 454 S HN 0.633 nan 8.310 nan 0.000 0.459 455 K N 1.054 121.563 120.400 0.182 0.000 2.063 455 K HA -0.161 4.159 4.320 0.000 0.000 0.208 455 K C 2.485 179.223 176.600 0.229 0.000 1.048 455 K CA 1.251 57.715 56.287 0.295 0.000 0.928 455 K CB -0.206 32.381 32.500 0.145 0.000 0.713 455 K HN 0.379 nan 8.250 nan 0.000 0.442 456 Q N 0.555 120.427 119.800 0.119 0.000 2.084 456 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 456 Q C 1.878 177.933 176.000 0.092 0.000 0.978 456 Q CA 1.843 57.702 55.803 0.093 0.000 0.844 456 Q CB 0.121 28.887 28.738 0.048 0.000 0.898 456 Q HN 0.200 nan 8.270 nan 0.000 0.426 457 S N 0.494 116.233 115.700 0.066 0.000 2.371 457 S HA -0.049 4.421 4.470 0.000 0.000 0.224 457 S C 1.898 176.490 174.600 -0.014 0.000 1.029 457 S CA 0.972 59.189 58.200 0.028 0.000 0.978 457 S CB -0.132 63.088 63.200 0.035 0.000 0.833 457 S HN 0.365 nan 8.310 nan 0.000 0.466 458 I N 0.141 120.691 120.570 -0.034 0.000 2.353 458 I HA -0.141 4.029 4.170 0.000 0.000 0.248 458 I C 2.253 178.227 176.117 -0.240 0.000 1.119 458 I CA 1.082 62.260 61.300 -0.203 0.000 1.417 458 I CB -0.349 37.350 38.000 -0.501 0.000 1.078 458 I HN 0.225 nan 8.210 nan 0.000 0.421 459 Y N 2.427 122.623 120.300 -0.173 0.000 2.207 459 Y HA -0.363 4.187 4.550 0.000 0.000 0.287 459 Y C 2.644 178.414 175.900 -0.218 0.000 1.156 459 Y CA 2.463 60.462 58.100 -0.167 0.000 1.182 459 Y CB -0.528 37.896 38.460 -0.060 0.000 0.979 459 Y HN 0.097 nan 8.280 nan 0.000 0.521 460 K N -0.703 119.592 120.400 -0.175 0.000 2.057 460 K HA -0.092 4.228 4.320 0.000 0.000 0.206 460 K C 2.041 178.478 176.600 -0.271 0.000 1.050 460 K CA 1.940 58.096 56.287 -0.218 0.000 0.935 460 K CB -1.589 30.852 32.500 -0.100 0.000 0.715 460 K HN 0.455 nan 8.250 nan 0.000 0.439 461 T N 1.020 115.425 114.554 -0.248 0.000 2.701 461 T HA -0.013 4.337 4.350 0.000 0.000 0.263 461 T C 2.043 176.516 174.700 -0.379 0.000 1.040 461 T CA 1.401 63.340 62.100 -0.268 0.000 1.147 461 T CB -0.290 68.447 68.868 -0.218 0.000 0.865 461 T HN 0.404 nan 8.240 nan 0.000 0.426 462 I N 1.668 121.976 120.570 -0.437 0.000 2.163 462 I HA -0.196 3.974 4.170 0.000 0.000 0.243 462 I C 3.225 179.063 176.117 -0.464 0.000 1.085 462 I CA 1.858 62.855 61.300 -0.506 0.000 1.347 462 I CB -0.753 36.949 38.000 -0.497 0.000 1.044 462 I HN 0.370 nan 8.210 nan 0.000 0.408 463 E N 0.522 120.405 120.200 -0.529 0.000 2.267 463 E HA -0.239 4.112 4.350 0.000 0.000 0.197 463 E C 2.103 178.519 176.600 -0.307 0.000 0.998 463 E CA 1.736 57.855 56.400 -0.468 0.000 0.830 463 E CB -0.631 28.675 29.700 -0.656 0.000 0.751 463 E HN 0.733 nan 8.360 nan 0.000 0.491 464 S N -1.656 113.862 115.700 -0.304 0.000 2.539 464 S HA 0.116 4.586 4.470 0.000 0.000 0.226 464 S C 1.741 176.192 174.600 -0.249 0.000 1.054 464 S CA 0.252 58.311 58.200 -0.234 0.000 0.910 464 S CB 0.364 63.447 63.200 -0.196 0.000 0.818 464 S HN 0.323 nan 8.310 nan 0.000 0.490 465 K N 1.600 121.787 120.400 -0.355 0.000 2.334 465 K HA 0.452 4.772 4.320 0.000 0.000 0.195 465 K C 2.185 178.427 176.600 -0.595 0.000 1.045 465 K CA 0.855 56.897 56.287 -0.408 0.000 1.004 465 K CB -0.418 31.830 32.500 -0.420 0.000 0.837 465 K HN 0.420 nan 8.250 nan 0.000 0.510 466 A N 1.992 124.362 122.820 -0.750 0.000 1.877 466 A HA -0.250 4.070 4.320 0.000 0.000 0.216 466 A C 2.515 179.975 177.584 -0.207 0.000 1.186 466 A CA 2.622 54.218 52.037 -0.734 0.000 0.620 466 A CB -0.897 17.906 19.000 -0.328 0.000 0.822 466 A HN 0.398 nan 8.150 nan 0.000 0.443 467 Q N -0.357 119.359 119.800 -0.140 0.000 2.170 467 Q HA -0.187 4.153 4.340 0.000 0.000 0.203 467 Q C 1.954 177.924 176.000 -0.049 0.000 0.976 467 Q CA 2.004 57.775 55.803 -0.053 0.000 0.858 467 Q CB -0.781 27.926 28.738 -0.051 0.000 0.907 467 Q HN 0.905 nan 8.270 nan 0.000 0.433 468 E N -0.889 119.256 120.200 -0.092 0.000 2.047 468 E HA -0.114 4.237 4.350 0.000 0.000 0.191 468 E C 1.819 178.410 176.600 -0.015 0.000 0.987 468 E CA 1.924 58.286 56.400 -0.062 0.000 0.799 468 E CB -0.043 29.603 29.700 -0.090 0.000 0.752 468 E HN 0.904 nan 8.360 nan 0.000 0.449 469 c N -1.145 117.467 118.600 0.019 0.000 4.015 469 c HA 0.458 5.028 4.570 0.000 0.000 0.323 469 c C 0.028 174.271 174.090 0.256 0.000 1.724 469 c CA -0.973 55.420 56.329 0.106 0.000 1.828 469 c CB -0.840 41.722 42.510 0.087 0.000 3.083 469 c HN 0.025 nan 8.230 nan 0.000 0.640 470 F N 3.292 123.238 119.950 -0.008 0.000 2.429 470 F HA 0.576 5.103 4.527 0.000 0.000 0.348 470 F C 0.792 176.602 175.800 0.016 0.000 1.109 470 F CA 0.154 58.165 58.000 0.018 0.000 1.232 470 F CB 0.502 39.545 39.000 0.072 0.000 1.157 470 F HN 0.386 nan 8.300 nan 0.000 0.564 471 Q N 0.503 120.389 119.800 0.144 0.000 2.852 471 Q HA 0.642 4.982 4.340 0.000 0.000 0.262 471 Q C -0.164 175.857 176.000 0.034 0.000 1.051 471 Q CA -0.924 54.920 55.803 0.069 0.000 0.894 471 Q CB 0.958 29.713 28.738 0.029 0.000 1.381 471 Q HN 0.676 nan 8.270 nan 0.000 0.501 472 E N 0.564 120.771 120.200 0.012 0.000 2.280 472 E HA 0.303 4.653 4.350 0.000 0.000 0.264 472 E C -0.450 176.137 176.600 -0.021 0.000 1.064 472 E CA -0.469 55.925 56.400 -0.010 0.000 0.900 472 E CB 0.577 30.273 29.700 -0.007 0.000 1.123 472 E HN 0.370 nan 8.360 nan 0.000 0.418 473 R N 0.000 120.482 120.500 -0.030 0.000 2.786 473 R HA 0.000 4.340 4.340 0.000 0.000 0.208 473 R CA 0.000 56.083 56.100 -0.028 0.000 0.921 473 R CB 0.000 30.282 30.300 -0.030 0.000 0.687 473 R HN 0.000 nan 8.270 nan 0.000 0.535