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 3edz_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 0.000 177.293 177.300 -0.011 0.000 1.155 220 P CA 0.000 63.133 63.100 0.055 0.000 0.800 220 P CB 0.000 31.766 31.700 0.109 0.000 0.726 221 M N -1.480 118.138 119.600 0.029 0.000 2.553 221 M HA 0.278 4.758 4.480 -0.000 0.000 0.255 221 M C 0.377 176.689 176.300 0.021 0.000 1.181 221 M CA 0.968 56.277 55.300 0.015 0.000 1.210 221 M CB -0.446 32.174 32.600 0.034 0.000 1.280 221 M HN 0.066 nan 8.290 nan 0.000 0.495 222 K N 3.210 123.661 120.400 0.084 0.000 2.110 222 K HA 0.100 4.420 4.320 -0.000 0.000 0.260 222 K C -0.225 176.522 176.600 0.244 0.000 1.126 222 K CA 0.110 56.493 56.287 0.159 0.000 1.005 222 K CB -0.899 31.717 32.500 0.194 0.000 1.336 222 K HN 0.578 nan 8.250 nan 0.000 0.369 223 N N -0.156 118.589 118.700 0.074 0.000 2.177 223 N HA 0.006 4.746 4.740 -0.000 0.000 0.218 223 N C -0.666 174.855 175.510 0.018 0.000 1.182 223 N CA -0.510 52.489 53.050 -0.084 0.000 0.882 223 N CB 0.864 38.989 38.487 -0.603 0.000 1.052 223 N HN -0.001 nan 8.380 nan 0.000 0.519 224 T N 0.939 115.463 114.554 -0.050 0.000 2.812 224 T HA 0.236 4.586 4.350 -0.000 0.000 0.282 224 T C -0.955 173.441 174.700 -0.506 0.000 0.990 224 T CA -0.508 61.460 62.100 -0.220 0.000 0.960 224 T CB 1.732 70.535 68.868 -0.109 0.000 0.948 224 T HN 0.230 nan 8.240 nan 0.000 0.438 225 c N 6.244 124.418 118.600 -0.710 0.000 2.256 225 c HA 0.416 4.986 4.570 -0.000 0.000 0.333 225 c C 0.283 174.222 174.090 -0.252 0.000 1.183 225 c CA -1.016 54.909 56.329 -0.674 0.000 1.692 225 c CB -1.257 40.821 42.510 -0.720 0.000 2.274 225 c HN 0.633 nan 8.230 nan 0.000 0.509 226 K N 5.895 126.204 120.400 -0.153 0.000 2.350 226 K HA 0.425 4.745 4.320 -0.000 0.000 0.279 226 K C -0.366 176.211 176.600 -0.038 0.000 1.027 226 K CA 0.195 56.440 56.287 -0.071 0.000 0.969 226 K CB 0.730 33.205 32.500 -0.042 0.000 0.954 226 K HN 0.719 nan 8.250 nan 0.000 0.474 227 L N 2.837 124.055 121.223 -0.007 0.000 2.334 227 L HA 0.437 4.777 4.340 -0.000 0.000 0.276 227 L C -0.297 176.606 176.870 0.055 0.000 1.014 227 L CA -1.404 53.457 54.840 0.035 0.000 0.815 227 L CB 1.220 43.314 42.059 0.059 0.000 1.268 227 L HN 0.292 nan 8.230 nan 0.000 0.428 228 L N 3.486 124.756 121.223 0.079 0.000 2.265 228 L HA 0.537 4.877 4.340 -0.000 0.000 0.289 228 L C -0.716 176.251 176.870 0.162 0.000 1.033 228 L CA -0.108 54.788 54.840 0.093 0.000 0.814 228 L CB 1.464 43.564 42.059 0.068 0.000 1.203 228 L HN 0.291 nan 8.230 nan 0.000 0.423 229 V N 6.181 126.194 119.914 0.165 0.000 2.398 229 V HA 0.534 4.654 4.120 -0.000 0.000 0.286 229 V C -0.364 175.856 176.094 0.210 0.000 1.026 229 V CA -0.558 61.882 62.300 0.233 0.000 0.868 229 V CB 1.785 33.731 31.823 0.205 0.000 0.982 229 V HN 0.560 nan 8.190 nan 0.000 0.443 230 V N 4.253 124.310 119.914 0.239 0.000 2.444 230 V HA 0.764 4.884 4.120 -0.000 0.000 0.294 230 V C 0.244 176.430 176.094 0.153 0.000 1.022 230 V CA -0.622 61.802 62.300 0.205 0.000 0.850 230 V CB 1.710 33.706 31.823 0.288 0.000 0.992 230 V HN 0.937 nan 8.190 nan 0.000 0.426 231 A N 3.793 126.694 122.820 0.135 0.000 2.271 231 A HA 0.722 5.042 4.320 -0.000 0.000 0.317 231 A C -0.142 177.564 177.584 0.203 0.000 1.245 231 A CA -0.627 51.470 52.037 0.099 0.000 0.857 231 A CB 0.530 19.600 19.000 0.117 0.000 1.175 231 A HN 0.908 nan 8.150 nan 0.000 0.512 232 D N 1.482 122.016 120.400 0.224 0.000 2.411 232 D HA -0.012 4.628 4.640 -0.000 0.000 0.251 232 D C 1.344 177.764 176.300 0.201 0.000 1.201 232 D CA 0.084 54.218 54.000 0.224 0.000 0.996 232 D CB 0.086 41.007 40.800 0.201 0.000 1.101 232 D HN 0.710 nan 8.370 nan 0.000 0.504 233 H N 0.209 119.379 119.070 0.167 0.000 2.422 233 H HA -0.079 4.477 4.556 -0.000 0.000 0.298 233 H C 1.415 176.836 175.328 0.156 0.000 1.098 233 H CA 1.170 57.307 56.048 0.149 0.000 1.315 233 H CB -0.083 29.728 29.762 0.082 0.000 1.382 233 H HN 0.357 nan 8.280 nan 0.000 0.523 234 R N -0.157 120.132 120.500 -0.351 0.000 2.066 234 R HA -0.048 4.292 4.340 -0.000 0.000 0.232 234 R C 2.391 178.735 176.300 0.075 0.000 1.131 234 R CA 1.475 57.524 56.100 -0.084 0.000 0.955 234 R CB -0.560 29.781 30.300 0.068 0.000 0.851 234 R HN 0.244 nan 8.270 nan 0.000 0.432 235 F N 0.448 120.432 119.950 0.057 0.000 2.134 235 F HA -0.254 4.273 4.527 0.000 0.000 0.299 235 F C 2.241 178.026 175.800 -0.024 0.000 1.097 235 F CA 1.367 59.400 58.000 0.056 0.000 1.264 235 F CB -0.297 38.774 39.000 0.118 0.000 1.001 235 F HN 0.009 nan 8.300 nan 0.000 0.479 236 Y N 1.162 121.527 120.300 0.109 0.000 2.128 236 Y HA -0.259 4.291 4.550 -0.000 0.000 0.284 236 Y C 2.738 178.530 175.900 -0.179 0.000 1.154 236 Y CA 2.355 60.462 58.100 0.012 0.000 1.149 236 Y CB -0.654 37.840 38.460 0.057 0.000 0.976 236 Y HN 0.072 nan 8.280 nan 0.000 0.505 237 R N -1.221 119.082 120.500 -0.328 0.000 2.055 237 R HA -0.147 4.193 4.340 -0.000 0.000 0.226 237 R C 1.551 177.441 176.300 -0.683 0.000 1.135 237 R CA 1.827 57.554 56.100 -0.622 0.000 0.959 237 R CB -0.596 29.268 30.300 -0.727 0.000 0.854 237 R HN 0.427 nan 8.270 nan 0.000 0.431 238 Y N -0.938 119.106 120.300 -0.426 0.000 2.500 238 Y HA 0.181 4.731 4.550 0.000 0.000 0.270 238 Y C 1.817 177.202 175.900 -0.858 0.000 1.134 238 Y CA 0.213 57.901 58.100 -0.688 0.000 1.293 238 Y CB 0.419 38.266 38.460 -1.023 0.000 1.063 238 Y HN 0.042 nan 8.280 nan 0.000 0.534 239 M N -2.106 117.042 119.600 -0.754 0.000 2.532 239 M HA 0.327 4.807 4.480 -0.000 0.000 0.244 239 M C 1.861 177.769 176.300 -0.654 0.000 1.390 239 M CA 0.803 55.573 55.300 -0.883 0.000 1.132 239 M CB -0.456 31.147 32.600 -1.661 0.000 1.466 239 M HN 0.210 nan 8.290 nan 0.000 0.550 240 G N 0.053 108.522 108.800 -0.552 0.000 3.141 240 G HA2 0.044 4.004 3.960 -0.000 0.000 0.218 240 G HA3 0.044 4.004 3.960 -0.000 0.000 0.218 240 G C 0.522 175.217 174.900 -0.341 0.000 1.170 240 G CA -0.075 44.825 45.100 -0.332 0.000 0.769 240 G HN 0.321 nan 8.290 nan 0.000 0.546 241 R N -1.169 119.109 120.500 -0.370 0.000 3.516 241 R HA -0.197 4.143 4.340 -0.000 0.000 0.271 241 R C 1.782 177.846 176.300 -0.394 0.000 1.098 241 R CA 0.983 56.897 56.100 -0.311 0.000 0.732 241 R CB -2.628 27.555 30.300 -0.196 0.000 1.152 241 R HN 2.056 nan 8.270 nan 0.000 0.455 242 G N -1.125 107.263 108.800 -0.686 0.000 2.233 242 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.270 242 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.270 242 G C -0.163 174.320 174.900 -0.694 0.000 1.011 242 G CA 0.852 45.380 45.100 -0.952 0.000 0.762 242 G HN 0.712 nan 8.290 nan 0.000 0.511 243 E N -0.876 119.027 120.200 -0.495 0.000 2.176 243 E HA 0.403 4.753 4.350 -0.000 0.000 0.267 243 E C 0.888 177.562 176.600 0.123 0.000 0.893 243 E CA -0.469 55.876 56.400 -0.092 0.000 0.761 243 E CB 1.630 31.290 29.700 -0.068 0.000 1.133 243 E HN 0.312 nan 8.360 nan 0.000 0.409 244 E N 2.186 122.545 120.200 0.266 0.000 2.058 244 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 244 E C 1.739 178.425 176.600 0.143 0.000 0.997 244 E CA 1.980 58.526 56.400 0.244 0.000 0.801 244 E CB 0.159 29.956 29.700 0.162 0.000 0.746 244 E HN 0.543 nan 8.360 nan 0.000 0.450 245 S N -0.243 115.513 115.700 0.093 0.000 2.353 245 S HA -0.206 4.264 4.470 -0.000 0.000 0.222 245 S C 2.153 176.793 174.600 0.067 0.000 1.035 245 S CA 1.907 60.147 58.200 0.066 0.000 1.025 245 S CB -1.086 62.140 63.200 0.043 0.000 0.902 245 S HN 0.277 nan 8.310 nan 0.000 0.440 246 T N 2.096 116.679 114.554 0.048 0.000 2.746 246 T HA -0.083 4.267 4.350 -0.000 0.000 0.267 246 T C 2.059 176.812 174.700 0.088 0.000 1.039 246 T CA 1.956 64.080 62.100 0.041 0.000 1.142 246 T CB -1.157 67.699 68.868 -0.020 0.000 0.866 246 T HN 0.633 nan 8.240 nan 0.000 0.444 247 T N 1.942 116.559 114.554 0.104 0.000 2.708 247 T HA -0.127 4.223 4.350 -0.000 0.000 0.266 247 T C 2.311 177.139 174.700 0.214 0.000 1.037 247 T CA 1.715 63.934 62.100 0.198 0.000 1.146 247 T CB -0.849 68.196 68.868 0.296 0.000 0.865 247 T HN 0.394 nan 8.240 nan 0.000 0.435 248 T N 2.673 117.320 114.554 0.154 0.000 2.684 248 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 248 T C 2.064 176.822 174.700 0.097 0.000 1.036 248 T CA 1.209 63.375 62.100 0.109 0.000 1.148 248 T CB -0.441 68.478 68.868 0.084 0.000 0.863 248 T HN 0.310 nan 8.240 nan 0.000 0.436 249 N N 0.427 119.187 118.700 0.099 0.000 2.120 249 N HA -0.083 4.657 4.740 -0.000 0.000 0.188 249 N C 1.565 177.132 175.510 0.095 0.000 1.024 249 N CA 1.028 54.124 53.050 0.076 0.000 0.852 249 N CB -0.645 37.880 38.487 0.063 0.000 1.003 249 N HN 0.474 nan 8.380 nan 0.000 0.424 250 Y N 1.615 121.930 120.300 0.024 0.000 2.165 250 Y HA -0.088 4.462 4.550 0.000 0.000 0.286 250 Y C 2.148 178.037 175.900 -0.019 0.000 1.155 250 Y CA 1.396 59.514 58.100 0.029 0.000 1.164 250 Y CB -0.337 38.174 38.460 0.085 0.000 0.978 250 Y HN -0.014 nan 8.280 nan 0.000 0.513 251 L N -0.738 120.596 121.223 0.185 0.000 2.072 251 L HA -0.189 4.151 4.340 -0.000 0.000 0.205 251 L C 2.434 179.252 176.870 -0.088 0.000 1.079 251 L CA 1.147 55.945 54.840 -0.070 0.000 0.752 251 L CB -0.532 41.423 42.059 -0.174 0.000 0.906 251 L HN 0.248 nan 8.230 nan 0.000 0.436 252 I N -0.092 120.461 120.570 -0.029 0.000 2.163 252 I HA -0.297 3.873 4.170 -0.000 0.000 0.243 252 I C 2.526 178.614 176.117 -0.048 0.000 1.085 252 I CA 1.474 62.758 61.300 -0.026 0.000 1.347 252 I CB -0.221 37.776 38.000 -0.004 0.000 1.044 252 I HN 0.324 nan 8.210 nan 0.000 0.408 253 E N 0.519 120.675 120.200 -0.073 0.000 2.072 253 E HA -0.235 4.115 4.350 -0.000 0.000 0.191 253 E C 2.245 178.772 176.600 -0.122 0.000 0.985 253 E CA 1.057 57.398 56.400 -0.097 0.000 0.801 253 E CB -0.112 29.515 29.700 -0.121 0.000 0.750 253 E HN 0.462 nan 8.360 nan 0.000 0.452 254 L N 1.079 122.192 121.223 -0.183 0.000 2.017 254 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 254 L C 2.214 179.057 176.870 -0.045 0.000 1.073 254 L CA 1.030 55.782 54.840 -0.146 0.000 0.745 254 L CB -0.087 41.863 42.059 -0.182 0.000 0.894 254 L HN 0.086 nan 8.230 nan 0.000 0.432 255 I N 0.314 120.859 120.570 -0.041 0.000 2.286 255 I HA -0.297 3.873 4.170 -0.000 0.000 0.248 255 I C 2.201 178.320 176.117 0.004 0.000 1.115 255 I CA 1.767 63.068 61.300 0.001 0.000 1.392 255 I CB -1.434 36.567 38.000 0.003 0.000 1.065 255 I HN 0.462 nan 8.210 nan 0.000 0.418 256 D N 0.752 121.145 120.400 -0.011 0.000 2.117 256 D HA -0.186 4.454 4.640 -0.000 0.000 0.197 256 D C 2.377 178.684 176.300 0.012 0.000 0.987 256 D CA 1.314 55.313 54.000 -0.002 0.000 0.829 256 D CB 0.125 40.917 40.800 -0.013 0.000 0.961 256 D HN 0.186 nan 8.370 nan 0.000 0.460 257 R N -0.328 120.174 120.500 0.002 0.000 2.075 257 R HA -0.033 4.307 4.340 -0.000 0.000 0.232 257 R C 2.418 178.752 176.300 0.056 0.000 1.126 257 R CA 0.943 57.052 56.100 0.015 0.000 0.963 257 R CB -0.268 30.027 30.300 -0.009 0.000 0.858 257 R HN 0.162 nan 8.270 nan 0.000 0.435 258 V N 1.482 121.443 119.914 0.077 0.000 2.343 258 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 258 V C 1.885 178.118 176.094 0.231 0.000 1.051 258 V CA 2.127 64.522 62.300 0.157 0.000 1.036 258 V CB -0.517 31.396 31.823 0.151 0.000 0.654 258 V HN 0.310 nan 8.190 nan 0.000 0.451 259 D N 0.206 120.685 120.400 0.131 0.000 2.123 259 D HA -0.216 4.424 4.640 -0.000 0.000 0.196 259 D C 1.756 178.152 176.300 0.161 0.000 0.992 259 D CA 1.474 55.553 54.000 0.132 0.000 0.833 259 D CB -0.158 40.674 40.800 0.054 0.000 0.954 259 D HN 0.400 nan 8.370 nan 0.000 0.455 260 D N -0.220 120.242 120.400 0.104 0.000 2.133 260 D HA -0.153 4.487 4.640 -0.000 0.000 0.195 260 D C 2.240 178.592 176.300 0.087 0.000 0.997 260 D CA 0.715 54.759 54.000 0.075 0.000 0.840 260 D CB -0.284 40.540 40.800 0.040 0.000 0.947 260 D HN 0.394 nan 8.370 nan 0.000 0.452 261 I N -0.207 120.428 120.570 0.109 0.000 2.179 261 I HA -0.307 3.863 4.170 -0.000 0.000 0.242 261 I C 2.182 178.347 176.117 0.081 0.000 1.088 261 I CA 1.040 62.377 61.300 0.061 0.000 1.357 261 I CB -0.297 37.719 38.000 0.028 0.000 1.051 261 I HN 0.006 nan 8.210 nan 0.000 0.409 262 Y N 1.011 121.393 120.300 0.137 0.000 2.145 262 Y HA -0.201 4.349 4.550 -0.000 0.000 0.286 262 Y C 2.761 178.751 175.900 0.150 0.000 1.145 262 Y CA 1.319 59.541 58.100 0.203 0.000 1.148 262 Y CB -0.328 38.227 38.460 0.158 0.000 0.981 262 Y HN 0.020 nan 8.280 nan 0.000 0.507 263 R N 0.066 120.715 120.500 0.248 0.000 2.105 263 R HA -0.130 4.210 4.340 -0.000 0.000 0.239 263 R C 1.305 177.635 176.300 0.051 0.000 1.135 263 R CA 1.160 57.350 56.100 0.149 0.000 0.967 263 R CB -0.860 29.495 30.300 0.092 0.000 0.861 263 R HN 0.404 nan 8.270 nan 0.000 0.442 264 N N 0.362 119.064 118.700 0.004 0.000 2.467 264 N HA -0.027 4.713 4.740 -0.000 0.000 0.184 264 N C -0.161 175.257 175.510 -0.153 0.000 1.106 264 N CA 0.408 53.425 53.050 -0.055 0.000 0.892 264 N CB 0.193 38.656 38.487 -0.040 0.000 0.969 264 N HN 0.075 nan 8.380 nan 0.000 0.454 265 T N 0.998 115.393 114.554 -0.266 0.000 2.794 265 T HA 0.394 4.744 4.350 -0.000 0.000 0.296 265 T C 0.227 174.476 174.700 -0.751 0.000 0.949 265 T CA -0.479 61.261 62.100 -0.600 0.000 1.101 265 T CB 1.288 69.525 68.868 -1.052 0.000 0.905 265 T HN 0.078 nan 8.240 nan 0.000 0.516 266 A N 3.352 125.846 122.820 -0.543 0.000 2.366 266 A HA 0.364 4.684 4.320 -0.000 0.000 0.322 266 A C 0.638 177.988 177.584 -0.390 0.000 1.397 266 A CA -0.860 50.965 52.037 -0.352 0.000 0.984 266 A CB -0.203 18.703 19.000 -0.158 0.000 1.149 266 A HN 1.111 nan 8.150 nan 0.000 0.540 267 W N 1.160 122.469 121.300 0.015 0.000 2.468 267 W HA -0.111 4.549 4.660 -0.000 0.000 0.262 267 W C 1.064 177.336 176.519 -0.411 0.000 1.241 267 W CA 1.109 58.392 57.345 -0.103 0.000 1.232 267 W CB 0.196 29.707 29.460 0.086 0.000 1.124 267 W HN 0.824 nan 8.180 nan 0.000 0.597 268 D N -1.658 118.575 120.400 -0.278 0.000 2.440 268 D HA -0.026 4.614 4.640 -0.000 0.000 0.216 268 D C 0.414 176.608 176.300 -0.178 0.000 1.150 268 D CA 0.045 53.792 54.000 -0.422 0.000 0.832 268 D CB -1.016 39.456 40.800 -0.547 0.000 0.992 268 D HN 0.012 nan 8.370 nan 0.000 0.502 269 N N -0.409 118.211 118.700 -0.134 0.000 2.753 269 N HA -0.204 4.536 4.740 -0.000 0.000 0.251 269 N C 0.396 175.872 175.510 -0.058 0.000 1.097 269 N CA 1.050 54.044 53.050 -0.095 0.000 0.786 269 N CB -1.131 37.309 38.487 -0.078 0.000 1.137 269 N HN 0.560 nan 8.380 nan 0.000 0.566 270 A N -0.191 122.607 122.820 -0.038 0.000 2.611 270 A HA 0.751 5.071 4.320 -0.000 0.000 0.208 270 A C 1.362 178.956 177.584 0.017 0.000 1.958 270 A CA 0.800 52.835 52.037 -0.002 0.000 1.718 270 A CB -0.232 18.779 19.000 0.018 0.000 1.357 270 A HN 0.275 nan 8.150 nan 0.000 0.428 271 G N -1.394 107.446 108.800 0.068 0.000 3.979 271 G HA2 0.364 4.324 3.960 -0.000 0.000 0.287 271 G HA3 0.364 4.324 3.960 -0.000 0.000 0.287 271 G C -0.336 174.653 174.900 0.148 0.000 1.011 271 G CA -0.003 45.143 45.100 0.076 0.000 0.818 271 G HN 0.303 nan 8.290 nan 0.000 0.470 272 F N 3.667 123.646 119.950 0.049 0.000 2.661 272 F HA 0.377 4.904 4.527 -0.000 0.000 0.356 272 F C 1.037 176.991 175.800 0.255 0.000 1.244 272 F CA -0.751 57.351 58.000 0.170 0.000 1.290 272 F CB -0.142 38.932 39.000 0.124 0.000 1.677 272 F HN 0.098 nan 8.300 nan 0.000 0.649 273 K N 0.550 120.975 120.400 0.042 0.000 2.208 273 K HA 0.801 5.121 4.320 -0.000 0.000 0.240 273 K C 0.603 177.243 176.600 0.065 0.000 1.088 273 K CA -0.434 55.891 56.287 0.064 0.000 0.902 273 K CB 1.056 33.538 32.500 -0.030 0.000 1.355 273 K HN 0.289 nan 8.250 nan 0.000 0.526 274 G N -0.546 108.299 108.800 0.075 0.000 2.141 274 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.242 274 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.242 274 G C -0.917 173.943 174.900 -0.066 0.000 0.982 274 G CA 0.220 45.305 45.100 -0.026 0.000 0.662 274 G HN 0.436 nan 8.290 nan 0.000 0.527 275 Y N 0.386 120.812 120.300 0.210 0.000 2.334 275 Y HA 0.599 5.149 4.550 -0.000 0.000 0.328 275 Y C 1.081 177.169 175.900 0.314 0.000 1.130 275 Y CA 0.727 59.009 58.100 0.304 0.000 1.163 275 Y CB 1.955 40.702 38.460 0.480 0.000 1.207 275 Y HN 0.445 nan 8.280 nan 0.000 0.471 276 G N 1.816 110.792 108.800 0.293 0.000 2.588 276 G HA2 0.560 4.520 3.960 -0.000 0.000 0.281 276 G HA3 0.560 4.520 3.960 -0.000 0.000 0.281 276 G C -1.512 173.384 174.900 -0.008 0.000 1.223 276 G CA -0.676 44.522 45.100 0.163 0.000 0.871 276 G HN 0.690 nan 8.290 nan 0.000 0.492 277 I N -2.795 117.736 120.570 -0.065 0.000 3.145 277 I HA 0.905 5.075 4.170 -0.000 0.000 0.313 277 I C -1.145 174.936 176.117 -0.060 0.000 1.122 277 I CA -1.046 60.195 61.300 -0.098 0.000 0.987 277 I CB 2.552 40.471 38.000 -0.135 0.000 1.236 277 I HN 0.640 nan 8.210 nan 0.000 0.453 278 Q N 2.727 122.494 119.800 -0.055 0.000 2.378 278 Q HA 0.468 4.808 4.340 -0.000 0.000 0.262 278 Q C -1.832 174.157 176.000 -0.017 0.000 0.978 278 Q CA -0.620 55.164 55.803 -0.031 0.000 0.918 278 Q CB 2.716 31.433 28.738 -0.036 0.000 1.415 278 Q HN 0.769 nan 8.270 nan 0.000 0.409 279 I N 3.463 124.033 120.570 -0.001 0.000 2.598 279 I HA -0.059 4.111 4.170 -0.000 0.000 0.284 279 I C 1.078 177.201 176.117 0.010 0.000 1.140 279 I CA 0.530 61.839 61.300 0.016 0.000 1.420 279 I CB 0.887 38.900 38.000 0.022 0.000 1.387 279 I HN 0.816 nan 8.210 nan 0.000 0.553 280 E N 5.195 125.404 120.200 0.014 0.000 2.127 280 E HA 0.023 4.373 4.350 -0.000 0.000 0.191 280 E C 0.358 176.968 176.600 0.017 0.000 0.964 280 E CA 0.575 56.980 56.400 0.009 0.000 0.832 280 E CB 0.481 30.183 29.700 0.003 0.000 0.790 280 E HN 0.664 nan 8.360 nan 0.000 0.465 281 Q N -0.070 119.748 119.800 0.030 0.000 2.377 281 Q HA 0.446 4.786 4.340 -0.000 0.000 0.279 281 Q C -1.618 174.416 176.000 0.056 0.000 1.049 281 Q CA -0.671 55.154 55.803 0.037 0.000 0.825 281 Q CB 1.509 30.267 28.738 0.033 0.000 1.401 281 Q HN 0.180 nan 8.270 nan 0.000 0.404 282 I N 2.548 123.151 120.570 0.056 0.000 2.474 282 I HA 0.521 4.691 4.170 -0.000 0.000 0.294 282 I C -0.556 175.607 176.117 0.075 0.000 1.005 282 I CA -0.722 60.621 61.300 0.071 0.000 1.113 282 I CB 2.020 40.055 38.000 0.058 0.000 1.289 282 I HN 0.490 nan 8.210 nan 0.000 0.436 283 R N 7.158 127.717 120.500 0.099 0.000 2.388 283 R HA 0.535 4.875 4.340 -0.000 0.000 0.314 283 R C -1.448 174.915 176.300 0.104 0.000 0.959 283 R CA -0.576 55.584 56.100 0.100 0.000 0.851 283 R CB 0.944 31.322 30.300 0.131 0.000 1.168 283 R HN 0.513 nan 8.270 nan 0.000 0.472 284 I N 6.889 127.496 120.570 0.062 0.000 2.312 284 I HA 0.215 4.385 4.170 -0.000 0.000 0.290 284 I C -0.043 176.047 176.117 -0.045 0.000 1.008 284 I CA -0.692 60.627 61.300 0.033 0.000 1.226 284 I CB 1.413 39.425 38.000 0.020 0.000 1.371 284 I HN 0.591 nan 8.210 nan 0.000 0.468 285 L N 7.176 128.392 121.223 -0.012 0.000 2.315 285 L HA 0.294 4.634 4.340 -0.000 0.000 0.278 285 L C 1.393 178.152 176.870 -0.185 0.000 1.088 285 L CA -0.383 54.435 54.840 -0.037 0.000 0.899 285 L CB 0.356 42.467 42.059 0.086 0.000 1.277 285 L HN 0.575 nan 8.230 nan 0.000 0.431 286 K N 0.869 121.030 120.400 -0.399 0.000 2.147 286 K HA -0.072 4.248 4.320 -0.000 0.000 0.205 286 K C 0.782 177.271 176.600 -0.185 0.000 1.049 286 K CA 0.981 56.853 56.287 -0.692 0.000 0.936 286 K CB 0.091 32.213 32.500 -0.630 0.000 0.722 286 K HN 0.687 nan 8.250 nan 0.000 0.446 287 S N -0.155 115.488 115.700 -0.095 0.000 2.632 287 S HA 0.479 4.949 4.470 -0.000 0.000 0.289 287 S C -2.947 171.568 174.600 -0.140 0.000 1.115 287 S CA -1.970 56.185 58.200 -0.075 0.000 0.889 287 S CB 2.074 65.222 63.200 -0.086 0.000 1.116 287 S HN -0.218 nan 8.310 nan 0.000 0.486 288 P HA 0.227 nan 4.420 nan 0.000 0.272 288 P C -0.977 176.196 177.300 -0.211 0.000 1.223 288 P CA -0.147 62.667 63.100 -0.478 0.000 0.784 288 P CB 0.261 31.567 31.700 -0.657 0.000 0.923 289 Q N 1.451 121.150 119.800 -0.169 0.000 2.267 289 Q HA 0.130 4.470 4.340 -0.000 0.000 0.255 289 Q C -0.396 175.509 176.000 -0.159 0.000 0.923 289 Q CA 0.099 55.753 55.803 -0.248 0.000 0.925 289 Q CB 0.320 28.701 28.738 -0.596 0.000 1.195 289 Q HN 0.289 nan 8.270 nan 0.000 0.417 290 E N 2.368 122.489 120.200 -0.131 0.000 2.338 290 E HA 0.315 4.665 4.350 -0.000 0.000 0.272 290 E C -0.599 175.968 176.600 -0.055 0.000 1.029 290 E CA -0.368 55.988 56.400 -0.073 0.000 0.872 290 E CB 0.930 30.595 29.700 -0.059 0.000 1.015 290 E HN 0.542 nan 8.360 nan 0.000 0.417 291 V N -0.280 119.626 119.914 -0.014 0.000 2.914 291 V HA 0.489 4.609 4.120 -0.000 0.000 0.314 291 V C -0.345 175.759 176.094 0.017 0.000 1.084 291 V CA -1.243 61.066 62.300 0.015 0.000 0.963 291 V CB 1.842 33.698 31.823 0.055 0.000 1.025 291 V HN 0.488 nan 8.190 nan 0.000 0.432 292 K N 1.815 122.228 120.400 0.022 0.000 2.107 292 K HA 0.474 4.794 4.320 -0.000 0.000 0.251 292 K C -2.549 174.062 176.600 0.019 0.000 1.012 292 K CA -1.543 54.755 56.287 0.018 0.000 0.920 292 K CB 0.457 32.968 32.500 0.019 0.000 1.033 292 K HN 0.525 nan 8.250 nan 0.000 0.478 293 P HA -0.056 nan 4.420 nan 0.000 0.265 293 P C 0.539 177.849 177.300 0.017 0.000 1.193 293 P CA 0.890 64.000 63.100 0.016 0.000 0.765 293 P CB 0.478 32.186 31.700 0.013 0.000 0.823 294 G N 1.400 110.212 108.800 0.020 0.000 2.267 294 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.257 294 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.257 294 G C 0.360 175.259 174.900 -0.001 0.000 0.998 294 G CA 0.054 45.165 45.100 0.017 0.000 0.620 294 G HN 0.636 nan 8.290 nan 0.000 0.529 295 E N 0.796 120.999 120.200 0.006 0.000 2.374 295 E HA 0.576 4.926 4.350 -0.000 0.000 0.260 295 E C -0.010 176.594 176.600 0.008 0.000 1.101 295 E CA -0.056 56.347 56.400 0.005 0.000 0.907 295 E CB 0.439 30.159 29.700 0.034 0.000 1.014 295 E HN 0.364 nan 8.360 nan 0.000 0.427 296 K N 1.205 121.614 120.400 0.016 0.000 2.482 296 K HA 0.359 4.679 4.320 -0.000 0.000 0.257 296 K C -1.150 175.595 176.600 0.241 0.000 0.969 296 K CA -0.804 55.529 56.287 0.076 0.000 0.842 296 K CB 1.736 34.191 32.500 -0.075 0.000 1.359 296 K HN 0.439 nan 8.250 nan 0.000 0.441 297 H N 1.287 120.512 119.070 0.260 0.000 3.085 297 H HA 0.030 4.586 4.556 -0.000 0.000 0.356 297 H C -0.309 175.223 175.328 0.341 0.000 1.178 297 H CA -0.475 55.721 56.048 0.246 0.000 1.214 297 H CB 1.067 30.896 29.762 0.113 0.000 1.881 297 H HN 0.734 nan 8.280 nan 0.000 0.538 298 Y N 3.091 123.360 120.300 -0.052 0.000 2.352 298 Y HA -0.062 4.488 4.550 -0.000 0.000 0.292 298 Y C 1.196 177.245 175.900 0.248 0.000 1.136 298 Y CA 1.532 59.595 58.100 -0.061 0.000 1.227 298 Y CB -0.197 38.172 38.460 -0.152 0.000 0.991 298 Y HN 0.337 nan 8.280 nan 0.000 0.545 299 N N 1.171 119.804 118.700 -0.112 0.000 2.270 299 N HA 0.064 4.804 4.740 -0.000 0.000 0.198 299 N C 0.304 175.994 175.510 0.301 0.000 1.117 299 N CA -0.041 53.051 53.050 0.070 0.000 0.845 299 N CB -0.263 38.113 38.487 -0.184 0.000 0.980 299 N HN 0.587 nan 8.380 nan 0.000 0.486 300 M N -1.492 118.332 119.600 0.373 0.000 2.219 300 M HA 0.265 4.745 4.480 -0.000 0.000 0.307 300 M C 1.094 177.588 176.300 0.323 0.000 1.116 300 M CA 0.260 55.718 55.300 0.264 0.000 1.181 300 M CB 0.773 33.543 32.600 0.283 0.000 1.410 300 M HN -0.066 nan 8.290 nan 0.000 0.454 301 A N 1.225 124.131 122.820 0.144 0.000 1.929 301 A HA 0.064 4.384 4.320 -0.000 0.000 0.216 301 A C 1.023 178.745 177.584 0.230 0.000 1.176 301 A CA 0.951 53.074 52.037 0.144 0.000 0.628 301 A CB -0.170 18.828 19.000 -0.002 0.000 0.816 301 A HN 0.773 nan 8.150 nan 0.000 0.444 302 K N 0.553 121.049 120.400 0.160 0.000 2.090 302 K HA 0.493 4.813 4.320 -0.000 0.000 0.250 302 K C -0.048 176.586 176.600 0.056 0.000 1.004 302 K CA -0.179 56.167 56.287 0.098 0.000 0.919 302 K CB 1.024 33.543 32.500 0.031 0.000 1.045 302 K HN 0.201 nan 8.250 nan 0.000 0.471 303 S N 0.101 115.771 115.700 -0.050 0.000 2.681 303 S HA 0.406 4.876 4.470 -0.000 0.000 0.270 303 S C -0.978 173.276 174.600 -0.576 0.000 1.209 303 S CA -0.418 57.610 58.200 -0.286 0.000 0.988 303 S CB 0.361 63.519 63.200 -0.070 0.000 1.006 303 S HN 0.509 nan 8.310 nan 0.000 0.558 304 Y N 1.161 120.786 120.300 -1.124 0.000 2.482 304 Y HA 0.384 4.934 4.550 0.000 0.000 0.334 304 Y C -2.428 173.233 175.900 -0.398 0.000 1.091 304 Y CA -1.726 55.851 58.100 -0.870 0.000 1.027 304 Y CB 1.959 39.591 38.460 -1.381 0.000 1.306 304 Y HN 0.378 nan 8.280 nan 0.000 0.446 305 P HA -0.035 nan 4.420 nan 0.000 0.222 305 P C -0.165 176.749 177.300 -0.643 0.000 1.157 305 P CA 0.903 63.213 63.100 -1.317 0.000 0.816 305 P CB 0.450 31.613 31.700 -0.894 0.000 0.813 306 N N 1.532 120.025 118.700 -0.344 0.000 2.555 306 N HA -0.023 4.717 4.740 -0.000 0.000 0.244 306 N C 1.028 176.440 175.510 -0.164 0.000 1.114 306 N CA 0.092 53.019 53.050 -0.205 0.000 0.963 306 N CB 0.139 38.554 38.487 -0.120 0.000 1.276 306 N HN 0.146 nan 8.380 nan 0.000 0.510 307 E N 2.063 122.165 120.200 -0.163 0.000 2.331 307 E HA -0.171 4.179 4.350 -0.000 0.000 0.199 307 E C 0.097 176.662 176.600 -0.057 0.000 1.008 307 E CA 0.989 57.325 56.400 -0.107 0.000 0.843 307 E CB 0.430 30.079 29.700 -0.084 0.000 0.761 307 E HN 0.414 nan 8.360 nan 0.000 0.507 308 E N 0.735 120.901 120.200 -0.055 0.000 2.358 308 E HA 0.036 4.386 4.350 -0.000 0.000 0.195 308 E C 0.110 176.697 176.600 -0.022 0.000 1.010 308 E CA 0.538 56.919 56.400 -0.031 0.000 0.856 308 E CB 0.151 29.832 29.700 -0.032 0.000 0.795 308 E HN 0.236 nan 8.360 nan 0.000 0.504 309 K N 0.399 120.784 120.400 -0.026 0.000 2.087 309 K HA 0.078 4.398 4.320 -0.000 0.000 0.255 309 K C 0.567 177.168 176.600 0.003 0.000 0.988 309 K CA -0.279 56.001 56.287 -0.011 0.000 0.915 309 K CB 0.976 33.472 32.500 -0.006 0.000 1.043 309 K HN -0.215 nan 8.250 nan 0.000 0.457 310 D N 0.399 120.796 120.400 -0.004 0.000 2.219 310 D HA -0.064 4.576 4.640 -0.000 0.000 0.205 310 D C -0.304 176.007 176.300 0.018 0.000 0.970 310 D CA 0.851 54.847 54.000 -0.007 0.000 0.851 310 D CB 0.370 41.135 40.800 -0.058 0.000 0.943 310 D HN 0.525 nan 8.370 nan 0.000 0.488 311 A N -1.341 121.506 122.820 0.045 0.000 2.479 311 A HA 0.539 4.859 4.320 -0.000 0.000 0.296 311 A C -1.146 176.626 177.584 0.314 0.000 1.121 311 A CA -0.864 51.260 52.037 0.144 0.000 0.743 311 A CB 0.409 19.388 19.000 -0.035 0.000 1.323 311 A HN 0.176 nan 8.150 nan 0.000 0.415 312 W N 0.499 121.938 121.300 0.231 0.000 1.975 312 W HA 0.273 4.934 4.660 0.000 0.000 0.359 312 W C 0.774 177.440 176.519 0.246 0.000 1.363 312 W CA 0.744 58.240 57.345 0.252 0.000 1.376 312 W CB 0.375 30.012 29.460 0.294 0.000 1.231 312 W HN 0.668 nan 8.180 nan 0.000 0.641 313 D N 0.792 121.469 120.400 0.462 0.000 2.348 313 D HA -0.034 4.606 4.640 -0.000 0.000 0.253 313 D C 1.011 177.422 176.300 0.186 0.000 1.161 313 D CA -0.065 54.086 54.000 0.252 0.000 0.876 313 D CB 1.789 42.705 40.800 0.193 0.000 1.160 313 D HN 0.283 nan 8.370 nan 0.000 0.459 314 V N 5.189 125.043 119.914 -0.099 0.000 2.324 314 V HA -0.250 3.870 4.120 -0.000 0.000 0.250 314 V C 2.455 178.396 176.094 -0.255 0.000 1.060 314 V CA 2.309 64.314 62.300 -0.492 0.000 1.042 314 V CB -0.369 30.869 31.823 -0.975 0.000 0.650 314 V HN 0.671 nan 8.190 nan 0.000 0.450 315 K N -1.011 119.315 120.400 -0.122 0.000 2.057 315 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 315 K C 2.181 178.795 176.600 0.023 0.000 1.049 315 K CA 2.110 58.363 56.287 -0.057 0.000 0.931 315 K CB -0.240 32.253 32.500 -0.012 0.000 0.714 315 K HN 0.492 nan 8.250 nan 0.000 0.440 316 M N 0.361 120.034 119.600 0.121 0.000 2.159 316 M HA -0.158 4.322 4.480 -0.000 0.000 0.263 316 M C 2.137 178.535 176.300 0.162 0.000 1.063 316 M CA 0.988 56.428 55.300 0.233 0.000 1.110 316 M CB -0.217 32.650 32.600 0.446 0.000 1.374 316 M HN 0.208 nan 8.290 nan 0.000 0.411 317 L N 0.496 121.742 121.223 0.038 0.000 2.056 317 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 317 L C 2.141 178.845 176.870 -0.275 0.000 1.078 317 L CA 1.540 56.132 54.840 -0.414 0.000 0.749 317 L CB -0.679 41.116 42.059 -0.440 0.000 0.901 317 L HN 0.187 nan 8.230 nan 0.000 0.433 318 L N -0.167 120.949 121.223 -0.178 0.000 2.083 318 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 318 L C 2.491 179.393 176.870 0.054 0.000 1.083 318 L CA 2.122 56.888 54.840 -0.123 0.000 0.752 318 L CB -0.735 41.161 42.059 -0.272 0.000 0.899 318 L HN 0.564 nan 8.230 nan 0.000 0.433 319 E N -1.247 119.002 120.200 0.081 0.000 2.072 319 E HA -0.304 4.046 4.350 -0.000 0.000 0.191 319 E C 2.172 178.819 176.600 0.078 0.000 0.985 319 E CA 1.152 57.625 56.400 0.122 0.000 0.801 319 E CB -0.090 29.663 29.700 0.089 0.000 0.750 319 E HN 0.570 nan 8.360 nan 0.000 0.452 320 Q N -0.182 119.631 119.800 0.023 0.000 2.079 320 Q HA -0.167 4.173 4.340 -0.000 0.000 0.200 320 Q C 1.787 177.830 176.000 0.073 0.000 0.974 320 Q CA 1.672 57.492 55.803 0.029 0.000 0.840 320 Q CB -0.487 28.213 28.738 -0.063 0.000 0.898 320 Q HN 0.426 nan 8.270 nan 0.000 0.430 321 F N 0.211 120.032 119.950 -0.215 0.000 2.102 321 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 321 F C 2.054 177.712 175.800 -0.237 0.000 1.105 321 F CA 1.917 59.651 58.000 -0.442 0.000 1.239 321 F CB -0.734 37.915 39.000 -0.584 0.000 0.991 321 F HN 0.028 nan 8.300 nan 0.000 0.474 322 S N 0.444 116.022 115.700 -0.203 0.000 2.383 322 S HA -0.221 4.249 4.470 -0.000 0.000 0.229 322 S C 1.843 176.362 174.600 -0.135 0.000 1.030 322 S CA 1.451 59.519 58.200 -0.221 0.000 1.002 322 S CB -0.986 62.234 63.200 0.034 0.000 0.829 322 S HN 0.555 nan 8.310 nan 0.000 0.467 323 F N 2.806 122.666 119.950 -0.150 0.000 2.084 323 F HA -0.140 4.388 4.527 0.000 0.000 0.296 323 F C 1.934 177.678 175.800 -0.094 0.000 1.111 323 F CA 1.604 59.542 58.000 -0.103 0.000 1.224 323 F CB -0.362 38.594 39.000 -0.072 0.000 0.991 323 F HN 0.073 nan 8.300 nan 0.000 0.471 324 D N 0.337 120.769 120.400 0.054 0.000 2.178 324 D HA -0.155 4.485 4.640 -0.000 0.000 0.201 324 D C 1.915 178.160 176.300 -0.091 0.000 0.980 324 D CA 1.335 55.344 54.000 0.014 0.000 0.842 324 D CB -0.235 40.635 40.800 0.118 0.000 0.948 324 D HN 0.350 nan 8.370 nan 0.000 0.472 325 I N 0.336 120.740 120.570 -0.277 0.000 3.875 325 I HA 0.109 4.279 4.170 -0.000 0.000 0.329 325 I C 1.839 177.812 176.117 -0.240 0.000 1.295 325 I CA -0.095 61.024 61.300 -0.302 0.000 1.129 325 I CB -0.043 37.559 38.000 -0.664 0.000 1.008 325 I HN -0.179 nan 8.210 nan 0.000 0.413 326 A N 0.461 123.164 122.820 -0.195 0.000 1.884 326 A HA -0.306 4.013 4.320 -0.000 0.000 0.219 326 A C 2.229 179.777 177.584 -0.061 0.000 1.197 326 A CA 2.253 54.270 52.037 -0.033 0.000 0.637 326 A CB -0.684 18.292 19.000 -0.040 0.000 0.827 326 A HN 0.492 nan 8.150 nan 0.000 0.450 327 E N 0.050 120.200 120.200 -0.083 0.000 2.070 327 E HA -0.220 4.130 4.350 -0.000 0.000 0.197 327 E C 1.920 178.443 176.600 -0.128 0.000 1.004 327 E CA 1.997 58.348 56.400 -0.080 0.000 0.805 327 E CB -0.209 29.457 29.700 -0.056 0.000 0.744 327 E HN 0.628 nan 8.360 nan 0.000 0.451 328 E N -0.007 120.122 120.200 -0.119 0.000 2.072 328 E HA -0.077 4.273 4.350 -0.000 0.000 0.190 328 E C 2.107 178.602 176.600 -0.175 0.000 0.982 328 E CA 1.039 57.370 56.400 -0.115 0.000 0.803 328 E CB -0.574 29.086 29.700 -0.066 0.000 0.755 328 E HN 0.391 nan 8.360 nan 0.000 0.453 329 A N 1.928 124.614 122.820 -0.223 0.000 1.978 329 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 329 A C 2.394 179.704 177.584 -0.456 0.000 1.170 329 A CA 2.072 53.954 52.037 -0.259 0.000 0.636 329 A CB -0.678 18.201 19.000 -0.202 0.000 0.810 329 A HN 0.325 nan 8.150 nan 0.000 0.448 330 S N -0.212 115.055 115.700 -0.722 0.000 2.469 330 S HA -0.133 4.337 4.470 -0.000 0.000 0.238 330 S C 1.382 175.730 174.600 -0.421 0.000 0.998 330 S CA 1.510 59.137 58.200 -0.955 0.000 0.957 330 S CB -0.297 62.421 63.200 -0.803 0.000 0.764 330 S HN 0.658 nan 8.310 nan 0.000 0.514 331 K N 0.810 121.052 120.400 -0.264 0.000 2.358 331 K HA 0.317 4.637 4.320 -0.000 0.000 0.200 331 K C -0.011 176.529 176.600 -0.100 0.000 1.030 331 K CA 0.070 56.269 56.287 -0.147 0.000 1.097 331 K CB 1.133 33.570 32.500 -0.104 0.000 0.862 331 K HN 0.466 nan 8.250 nan 0.000 0.534 332 V N -3.643 116.207 119.914 -0.107 0.000 3.102 332 V HA 0.238 4.358 4.120 -0.000 0.000 0.312 332 V C 1.211 177.281 176.094 -0.039 0.000 1.135 332 V CA -1.359 60.908 62.300 -0.056 0.000 1.022 332 V CB 1.254 33.055 31.823 -0.036 0.000 1.056 332 V HN 0.137 nan 8.190 nan 0.000 0.436 333 c N 1.733 120.323 118.600 -0.015 0.000 2.432 333 c HA 0.247 4.817 4.570 -0.000 0.000 0.277 333 c C 0.695 174.792 174.090 0.011 0.000 1.249 333 c CA 1.029 57.362 56.329 0.006 0.000 1.725 333 c CB -1.287 41.211 42.510 -0.021 0.000 2.028 333 c HN 0.700 nan 8.230 nan 0.000 0.477 334 L N -0.516 120.717 121.223 0.017 0.000 2.469 334 L HA 0.645 4.985 4.340 -0.000 0.000 0.256 334 L C -0.679 176.241 176.870 0.084 0.000 1.006 334 L CA -0.363 54.515 54.840 0.062 0.000 0.832 334 L CB 1.846 43.958 42.059 0.088 0.000 1.421 334 L HN 0.155 nan 8.230 nan 0.000 0.410 335 A N 0.347 123.242 122.820 0.126 0.000 2.343 335 A HA 0.734 5.054 4.320 -0.000 0.000 0.316 335 A C -1.691 176.072 177.584 0.297 0.000 1.104 335 A CA -0.312 51.833 52.037 0.181 0.000 0.768 335 A CB 1.034 20.078 19.000 0.074 0.000 1.213 335 A HN 0.794 nan 8.150 nan 0.000 0.456 336 H N 1.238 120.407 119.070 0.166 0.000 2.667 336 H HA 0.587 5.143 4.556 0.000 0.000 0.353 336 H C -1.265 173.911 175.328 -0.253 0.000 1.072 336 H CA -0.490 55.527 56.048 -0.051 0.000 1.214 336 H CB 1.443 31.138 29.762 -0.112 0.000 1.600 336 H HN 0.682 nan 8.280 nan 0.000 0.527 337 L N 5.358 125.998 121.223 -0.972 0.000 2.289 337 L HA 0.459 4.799 4.340 -0.000 0.000 0.285 337 L C -1.692 174.721 176.870 -0.763 0.000 1.049 337 L CA -0.043 54.200 54.840 -0.996 0.000 0.804 337 L CB 0.095 41.132 42.059 -1.703 0.000 1.195 337 L HN 0.532 nan 8.230 nan 0.000 0.428 338 F N 3.862 123.615 119.950 -0.329 0.000 2.426 338 F HA 0.609 5.136 4.527 -0.000 0.000 0.348 338 F C 0.584 176.261 175.800 -0.205 0.000 1.124 338 F CA -0.212 57.586 58.000 -0.337 0.000 1.008 338 F CB 1.984 40.525 39.000 -0.766 0.000 1.139 338 F HN 0.583 nan 8.300 nan 0.000 0.452 339 T N 2.184 116.838 114.554 0.167 0.000 2.831 339 T HA 0.456 4.806 4.350 -0.000 0.000 0.287 339 T C -1.980 172.973 174.700 0.422 0.000 1.070 339 T CA -0.450 61.808 62.100 0.263 0.000 1.010 339 T CB 1.119 70.036 68.868 0.082 0.000 1.264 339 T HN 0.421 nan 8.240 nan 0.000 0.532 340 Y N 2.510 122.904 120.300 0.156 0.000 2.628 340 Y HA 0.445 4.995 4.550 -0.000 0.000 0.354 340 Y C -0.687 175.183 175.900 -0.050 0.000 1.061 340 Y CA -0.502 57.644 58.100 0.077 0.000 1.251 340 Y CB 0.278 38.816 38.460 0.130 0.000 1.098 340 Y HN 0.659 nan 8.280 nan 0.000 0.626 341 Q N 1.400 120.951 119.800 -0.416 0.000 2.379 341 Q HA 0.336 4.676 4.340 -0.000 0.000 0.278 341 Q C -1.733 173.830 176.000 -0.729 0.000 1.068 341 Q CA -1.151 54.354 55.803 -0.497 0.000 0.816 341 Q CB 2.324 30.846 28.738 -0.359 0.000 1.387 341 Q HN 0.277 nan 8.270 nan 0.000 0.413 342 D N 2.158 122.255 120.400 -0.505 0.000 2.483 342 D HA 0.238 4.878 4.640 -0.000 0.000 0.220 342 D C -0.961 175.165 176.300 -0.290 0.000 1.173 342 D CA -0.269 53.484 54.000 -0.410 0.000 0.964 342 D CB -0.127 40.503 40.800 -0.284 0.000 1.046 342 D HN 0.256 nan 8.370 nan 0.000 0.517 343 F N 1.465 121.346 119.950 -0.115 0.000 2.553 343 F HA 0.080 4.607 4.527 -0.000 0.000 0.356 343 F C 1.553 177.282 175.800 -0.119 0.000 1.142 343 F CA -0.239 57.716 58.000 -0.075 0.000 1.322 343 F CB 0.266 39.232 39.000 -0.058 0.000 1.126 343 F HN 0.161 nan 8.300 nan 0.000 0.599 344 D N 1.899 122.381 120.400 0.136 0.000 2.400 344 D HA 0.086 4.726 4.640 -0.000 0.000 0.238 344 D C 0.828 177.131 176.300 0.005 0.000 1.157 344 D CA 0.429 54.448 54.000 0.032 0.000 0.889 344 D CB 0.345 41.174 40.800 0.048 0.000 1.199 344 D HN 0.556 nan 8.370 nan 0.000 0.436 345 M N 0.370 119.963 119.600 -0.012 0.000 2.682 345 M HA -0.266 4.214 4.480 -0.000 0.000 0.196 345 M C 0.915 177.222 176.300 0.011 0.000 0.542 345 M CA 0.827 56.144 55.300 0.028 0.000 0.593 345 M CB -1.775 30.851 32.600 0.043 0.000 2.183 345 M HN 0.767 nan 8.290 nan 0.000 0.663 346 G N -0.710 107.993 108.800 -0.161 0.000 2.153 346 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.252 346 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.252 346 G C 0.023 174.912 174.900 -0.019 0.000 0.994 346 G CA 0.494 45.503 45.100 -0.151 0.000 0.698 346 G HN 0.532 nan 8.290 nan 0.000 0.521 347 T N 0.412 114.977 114.554 0.018 0.000 2.870 347 T HA 0.458 4.808 4.350 -0.000 0.000 0.300 347 T C 1.692 176.487 174.700 0.160 0.000 0.989 347 T CA 0.389 62.526 62.100 0.061 0.000 1.139 347 T CB 1.216 70.090 68.868 0.010 0.000 0.920 347 T HN 0.249 nan 8.240 nan 0.000 0.537 348 L N 1.862 123.156 121.223 0.119 0.000 2.672 348 L HA 0.442 4.782 4.340 -0.000 0.000 0.236 348 L C 1.231 178.207 176.870 0.176 0.000 1.092 348 L CA -0.144 54.792 54.840 0.160 0.000 0.887 348 L CB 0.396 42.510 42.059 0.093 0.000 1.168 348 L HN 0.802 nan 8.230 nan 0.000 0.502 349 G N -0.195 108.653 108.800 0.080 0.000 2.495 349 G HA2 0.555 4.515 3.960 -0.000 0.000 0.294 349 G HA3 0.555 4.515 3.960 -0.000 0.000 0.294 349 G C -2.461 172.413 174.900 -0.043 0.000 1.397 349 G CA -0.340 44.779 45.100 0.032 0.000 0.790 349 G HN -0.199 nan 8.290 nan 0.000 0.486 350 L N -0.581 120.588 121.223 -0.089 0.000 2.556 350 L HA 0.920 5.260 4.340 -0.000 0.000 0.257 350 L C -0.672 176.093 176.870 -0.175 0.000 0.955 350 L CA 0.174 54.932 54.840 -0.137 0.000 0.850 350 L CB 2.019 43.912 42.059 -0.276 0.000 1.398 350 L HN 1.919 nan 8.230 nan 0.000 0.412 351 A N 1.809 124.515 122.820 -0.190 0.000 2.605 351 A HA 0.737 5.057 4.320 -0.000 0.000 0.294 351 A C -2.167 175.264 177.584 -0.257 0.000 1.062 351 A CA -0.478 51.427 52.037 -0.219 0.000 0.682 351 A CB 0.896 19.954 19.000 0.098 0.000 1.278 351 A HN 0.483 nan 8.150 nan 0.000 0.410 352 Y N 0.074 120.385 120.300 0.017 0.000 2.354 352 Y HA 0.608 5.158 4.550 -0.000 0.000 0.322 352 Y C 1.519 177.441 175.900 0.037 0.000 1.253 352 Y CA 0.512 58.602 58.100 -0.017 0.000 1.272 352 Y CB 1.698 40.137 38.460 -0.036 0.000 1.255 352 Y HN 1.581 nan 8.280 nan 0.000 0.500 353 G N -0.187 108.730 108.800 0.195 0.000 2.480 353 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.193 353 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.193 353 G C 0.770 175.731 174.900 0.101 0.000 1.004 353 G CA -0.109 45.076 45.100 0.142 0.000 0.696 353 G HN 1.215 nan 8.290 nan 0.000 0.478 354 G N 0.331 109.174 108.800 0.072 0.000 3.969 354 G HA2 0.581 4.541 3.960 -0.000 0.000 0.291 354 G HA3 0.581 4.541 3.960 -0.000 0.000 0.291 354 G C 0.137 175.002 174.900 -0.058 0.000 1.016 354 G CA 1.306 46.436 45.100 0.051 0.000 0.819 354 G HN 1.602 nan 8.290 nan 0.000 0.493 355 S N -0.036 115.637 115.700 -0.045 0.000 2.548 355 S HA 0.651 5.121 4.470 -0.000 0.000 0.276 355 S C -2.382 172.229 174.600 0.017 0.000 1.129 355 S CA -1.188 56.984 58.200 -0.046 0.000 0.931 355 S CB 3.012 66.161 63.200 -0.085 0.000 1.068 355 S HN -0.080 nan 8.310 nan 0.000 0.480 356 P HA 0.169 nan 4.420 nan 0.000 0.253 356 P C -0.106 177.188 177.300 -0.010 0.000 1.260 356 P CA 0.103 63.202 63.100 -0.002 0.000 0.800 356 P CB -0.227 31.481 31.700 0.012 0.000 1.162 357 R N -2.167 118.326 120.500 -0.011 0.000 2.733 357 R HA 0.706 5.046 4.340 -0.000 0.000 0.272 357 R C -1.010 175.288 176.300 -0.004 0.000 1.029 357 R CA -1.016 55.079 56.100 -0.009 0.000 0.888 357 R CB 0.369 30.663 30.300 -0.009 0.000 1.251 357 R HN -0.192 nan 8.270 nan 0.000 0.464 358 A N 1.083 123.908 122.820 0.008 0.000 2.507 358 A HA 0.152 4.472 4.320 -0.000 0.000 0.235 358 A C -0.088 177.495 177.584 -0.002 0.000 1.070 358 A CA 0.609 52.658 52.037 0.020 0.000 0.768 358 A CB -0.691 18.325 19.000 0.027 0.000 1.011 358 A HN 0.949 nan 8.150 nan 0.000 0.502 359 N N -0.352 118.350 118.700 0.003 0.000 2.727 359 N HA -0.165 4.575 4.740 -0.000 0.000 0.249 359 N C 0.173 175.654 175.510 -0.049 0.000 1.048 359 N CA 0.957 53.992 53.050 -0.024 0.000 0.714 359 N CB -1.216 37.245 38.487 -0.045 0.000 0.959 359 N HN 0.704 nan 8.380 nan 0.000 0.544 360 S N -0.988 114.689 115.700 -0.038 0.000 2.495 360 S HA 0.328 4.798 4.470 -0.000 0.000 0.273 360 S C 0.229 174.778 174.600 -0.086 0.000 1.156 360 S CA -0.580 57.560 58.200 -0.100 0.000 1.032 360 S CB 0.384 63.553 63.200 -0.051 0.000 1.160 360 S HN 0.382 nan 8.310 nan 0.000 0.489 361 H N 0.170 119.230 119.070 -0.017 0.000 2.948 361 H HA 0.445 5.001 4.556 0.000 0.000 0.351 361 H C 1.099 176.391 175.328 -0.061 0.000 1.079 361 H CA 1.413 57.437 56.048 -0.039 0.000 1.407 361 H CB -0.301 29.321 29.762 -0.232 0.000 1.373 361 H HN 0.980 nan 8.280 nan 0.000 0.605 362 G N 0.302 109.181 108.800 0.133 0.000 2.642 362 G HA2 0.227 4.187 3.960 -0.000 0.000 0.231 362 G HA3 0.227 4.187 3.960 -0.000 0.000 0.231 362 G C 0.378 175.362 174.900 0.139 0.000 1.338 362 G CA -0.262 44.902 45.100 0.107 0.000 0.883 362 G HN 1.605 nan 8.290 nan 0.000 0.570 363 G N -2.783 106.117 108.800 0.167 0.000 2.627 363 G HA2 0.361 4.321 3.960 -0.000 0.000 0.214 363 G HA3 0.361 4.321 3.960 -0.000 0.000 0.214 363 G C 0.892 175.838 174.900 0.076 0.000 1.331 363 G CA 1.541 46.716 45.100 0.125 0.000 0.891 363 G HN 2.623 nan 8.290 nan 0.000 0.539 364 V N -2.418 117.486 119.914 -0.017 0.000 2.814 364 V HA 0.363 4.483 4.120 -0.000 0.000 0.307 364 V C 1.275 177.375 176.094 0.010 0.000 1.089 364 V CA 0.166 62.438 62.300 -0.047 0.000 1.212 364 V CB -0.425 31.286 31.823 -0.186 0.000 0.912 364 V HN 2.550 nan 8.190 nan 0.000 0.497 365 c N 4.294 122.920 118.600 0.043 0.000 0.798 365 c HA -0.046 4.524 4.570 -0.000 0.000 0.126 365 c C -1.723 172.406 174.090 0.065 0.000 0.299 365 c CA -0.498 55.858 56.329 0.044 0.000 1.638 365 c CB -1.877 40.641 42.510 0.013 0.000 2.934 365 c HN 1.175 nan 8.230 nan 0.000 0.981 366 P HA 0.379 nan 4.420 nan 0.000 0.271 366 P C -0.760 176.651 177.300 0.186 0.000 1.216 366 P CA 0.483 63.649 63.100 0.109 0.000 0.771 366 P CB 0.821 32.443 31.700 -0.130 0.000 0.864 367 K N 2.217 122.802 120.400 0.310 0.000 2.581 367 K HA 0.546 4.866 4.320 -0.000 0.000 0.249 367 K C -0.945 175.610 176.600 -0.074 0.000 0.966 367 K CA -0.747 55.590 56.287 0.083 0.000 0.811 367 K CB 1.980 34.450 32.500 -0.050 0.000 1.223 367 K HN 0.492 nan 8.250 nan 0.000 0.438 368 A N 3.538 126.231 122.820 -0.211 0.000 2.462 368 A HA 0.347 4.667 4.320 -0.000 0.000 0.243 368 A C -1.307 175.909 177.584 -0.613 0.000 1.076 368 A CA 0.270 51.957 52.037 -0.584 0.000 0.773 368 A CB -0.069 18.703 19.000 -0.381 0.000 1.010 368 A HN 0.629 nan 8.150 nan 0.000 0.493 369 Y N 0.339 120.438 120.300 -0.334 0.000 2.346 369 Y HA 0.330 4.880 4.550 0.000 0.000 0.332 369 Y C -0.475 175.331 175.900 -0.156 0.000 0.985 369 Y CA -0.354 57.633 58.100 -0.188 0.000 1.112 369 Y CB 1.438 39.769 38.460 -0.215 0.000 1.170 369 Y HN 0.693 nan 8.280 nan 0.000 0.447 370 Y N 2.780 123.048 120.300 -0.053 0.000 2.465 370 Y HA 0.250 4.800 4.550 0.000 0.000 0.331 370 Y C 0.413 176.302 175.900 -0.018 0.000 1.102 370 Y CA 0.165 58.234 58.100 -0.052 0.000 1.358 370 Y CB 0.851 39.282 38.460 -0.049 0.000 1.213 370 Y HN 0.518 nan 8.280 nan 0.000 0.525 371 S N 8.242 123.599 115.700 -0.571 0.000 2.420 371 S HA 0.346 4.816 4.470 -0.000 0.000 0.313 371 S C -1.906 172.397 174.600 -0.494 0.000 1.079 371 S CA -1.668 56.318 58.200 -0.356 0.000 1.104 371 S CB 0.990 64.076 63.200 -0.190 0.000 0.969 371 S HN 0.621 nan 8.310 nan 0.000 0.471 372 P HA -0.070 nan 4.420 nan 0.000 0.216 372 P C 1.523 178.806 177.300 -0.027 0.000 1.153 372 P CA 0.614 63.729 63.100 0.025 0.000 0.848 372 P CB 0.097 31.852 31.700 0.093 0.000 0.787 373 V N -0.148 119.732 119.914 -0.057 0.000 2.407 373 V HA -0.151 3.969 4.120 -0.000 0.000 0.248 373 V C 2.440 178.483 176.094 -0.084 0.000 1.055 373 V CA 2.518 64.780 62.300 -0.064 0.000 1.049 373 V CB -1.698 30.076 31.823 -0.082 0.000 0.662 373 V HN 0.196 nan 8.190 nan 0.000 0.455 374 G N -1.444 107.305 108.800 -0.086 0.000 2.551 374 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.216 374 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.216 374 G C 0.892 175.848 174.900 0.093 0.000 1.137 374 G CA 0.437 45.581 45.100 0.075 0.000 0.798 374 G HN 0.524 nan 8.290 nan 0.000 0.536 375 K N -0.935 119.401 120.400 -0.105 0.000 3.160 375 K HA -0.219 4.101 4.320 -0.000 0.000 0.280 375 K C 0.020 176.596 176.600 -0.040 0.000 1.154 375 K CA 1.340 57.615 56.287 -0.020 0.000 0.822 375 K CB -1.593 30.964 32.500 0.094 0.000 1.239 375 K HN 0.752 nan 8.250 nan 0.000 0.489 376 K N -1.629 118.568 120.400 -0.338 0.000 2.658 376 K HA 0.353 4.673 4.320 -0.000 0.000 0.293 376 K C -1.351 175.059 176.600 -0.317 0.000 1.026 376 K CA -1.175 55.016 56.287 -0.160 0.000 0.871 376 K CB 0.789 33.233 32.500 -0.092 0.000 1.524 376 K HN -0.150 nan 8.250 nan 0.000 0.400 377 N N 0.840 119.472 118.700 -0.114 0.000 2.513 377 N HA 0.319 5.059 4.740 -0.000 0.000 0.268 377 N C -0.365 174.955 175.510 -0.317 0.000 1.180 377 N CA -0.162 52.773 53.050 -0.193 0.000 0.948 377 N CB 0.348 38.735 38.487 -0.166 0.000 1.083 377 N HN 0.571 nan 8.380 nan 0.000 0.455 378 I N -1.113 119.225 120.570 -0.386 0.000 3.170 378 I HA 0.615 4.785 4.170 -0.000 0.000 0.312 378 I C -1.201 174.587 176.117 -0.548 0.000 1.085 378 I CA -0.845 60.264 61.300 -0.318 0.000 0.999 378 I CB 1.114 39.033 38.000 -0.135 0.000 1.233 378 I HN 0.218 nan 8.210 nan 0.000 0.467 379 Y N 1.364 121.653 120.300 -0.017 0.000 2.499 379 Y HA 0.643 5.192 4.550 -0.000 0.000 0.347 379 Y C 0.105 176.008 175.900 0.006 0.000 0.987 379 Y CA -0.813 57.318 58.100 0.052 0.000 1.044 379 Y CB 2.042 40.505 38.460 0.005 0.000 1.245 379 Y HN 0.412 nan 8.280 nan 0.000 0.461 380 L N 2.421 123.732 121.223 0.146 0.000 2.818 380 L HA 0.174 4.514 4.340 -0.000 0.000 0.243 380 L C 0.364 177.368 176.870 0.224 0.000 1.185 380 L CA -0.110 54.717 54.840 -0.023 0.000 0.988 380 L CB -0.172 41.590 42.059 -0.496 0.000 1.292 380 L HN 0.613 nan 8.230 nan 0.000 0.519 381 N N 0.230 119.065 118.700 0.226 0.000 3.091 381 N HA 0.030 4.770 4.740 -0.000 0.000 0.301 381 N C -0.217 175.402 175.510 0.183 0.000 1.325 381 N CA -0.077 53.084 53.050 0.186 0.000 1.143 381 N CB 0.030 38.597 38.487 0.133 0.000 1.450 381 N HN 0.207 nan 8.380 nan 0.000 0.542 382 S N -2.061 113.788 115.700 0.248 0.000 2.661 382 S HA 0.965 5.435 4.470 -0.000 0.000 0.285 382 S C -0.172 174.469 174.600 0.068 0.000 1.138 382 S CA -0.579 57.742 58.200 0.202 0.000 0.855 382 S CB 2.166 65.502 63.200 0.227 0.000 1.136 382 S HN 0.518 nan 8.310 nan 0.000 0.484 383 G N -0.367 108.400 108.800 -0.054 0.000 2.523 383 G HA2 0.604 4.564 3.960 -0.000 0.000 0.291 383 G HA3 0.604 4.564 3.960 -0.000 0.000 0.291 383 G C -1.921 172.497 174.900 -0.802 0.000 1.450 383 G CA -0.406 44.530 45.100 -0.274 0.000 0.790 383 G HN 1.550 nan 8.290 nan 0.000 0.496 384 L N -2.471 118.301 121.223 -0.752 0.000 2.415 384 L HA 0.997 5.337 4.340 -0.000 0.000 0.256 384 L C -0.529 176.089 176.870 -0.420 0.000 1.010 384 L CA -0.801 53.507 54.840 -0.888 0.000 0.826 384 L CB 1.933 43.636 42.059 -0.594 0.000 1.405 384 L HN 0.496 nan 8.230 nan 0.000 0.410 385 T N 0.720 115.078 114.554 -0.326 0.000 2.881 385 T HA 0.627 4.977 4.350 -0.000 0.000 0.290 385 T C -0.932 173.827 174.700 0.098 0.000 1.000 385 T CA -0.516 61.588 62.100 0.008 0.000 0.978 385 T CB 1.628 70.546 68.868 0.083 0.000 0.997 385 T HN 0.818 nan 8.240 nan 0.000 0.443 386 S N 1.051 116.869 115.700 0.197 0.000 2.472 386 S HA 0.518 4.988 4.470 -0.000 0.000 0.303 386 S C 0.999 175.698 174.600 0.165 0.000 1.099 386 S CA -0.563 57.727 58.200 0.150 0.000 1.077 386 S CB 0.867 64.045 63.200 -0.036 0.000 1.031 386 S HN 0.838 nan 8.310 nan 0.000 0.487 387 T N 1.020 115.703 114.554 0.215 0.000 3.186 387 T HA 0.351 4.701 4.350 -0.000 0.000 0.257 387 T C 0.173 174.880 174.700 0.012 0.000 1.029 387 T CA -0.279 61.955 62.100 0.223 0.000 0.916 387 T CB -0.262 68.841 68.868 0.392 0.000 1.041 387 T HN 0.476 nan 8.240 nan 0.000 0.562 388 K N 1.269 121.475 120.400 -0.323 0.000 2.292 388 K HA 0.560 4.880 4.320 -0.000 0.000 0.257 388 K C -1.610 174.789 176.600 -0.335 0.000 0.940 388 K CA -0.720 55.215 56.287 -0.587 0.000 0.811 388 K CB 0.980 32.678 32.500 -1.336 0.000 1.120 388 K HN 0.095 nan 8.250 nan 0.000 0.428 389 N N 2.635 121.213 118.700 -0.203 0.000 2.406 389 N HA 0.213 4.953 4.740 -0.000 0.000 0.283 389 N C -1.670 173.816 175.510 -0.040 0.000 1.074 389 N CA -0.279 52.670 53.050 -0.167 0.000 0.916 389 N CB 0.535 38.993 38.487 -0.048 0.000 1.639 389 N HN 0.601 nan 8.380 nan 0.000 0.485 390 Y N 1.753 122.016 120.300 -0.061 0.000 3.108 390 Y HA -0.197 4.353 4.550 -0.000 0.000 0.208 390 Y C 1.534 177.403 175.900 -0.052 0.000 1.245 390 Y CA 1.515 59.589 58.100 -0.043 0.000 1.171 390 Y CB -1.658 36.789 38.460 -0.021 0.000 1.331 390 Y HN 0.923 nan 8.280 nan 0.000 0.534 391 G N -0.905 107.895 108.800 -0.000 0.000 2.189 391 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.267 391 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.267 391 G C 0.280 175.175 174.900 -0.008 0.000 0.975 391 G CA 0.660 45.749 45.100 -0.019 0.000 0.644 391 G HN 0.520 nan 8.290 nan 0.000 0.537 392 K N -0.296 120.106 120.400 0.003 0.000 2.443 392 K HA 0.587 4.907 4.320 -0.000 0.000 0.251 392 K C -0.254 176.372 176.600 0.044 0.000 0.972 392 K CA -0.683 55.627 56.287 0.038 0.000 0.833 392 K CB 1.533 34.066 32.500 0.055 0.000 1.317 392 K HN 0.028 nan 8.250 nan 0.000 0.441 393 T N 2.387 117.016 114.554 0.124 0.000 2.901 393 T HA 0.196 4.546 4.350 -0.000 0.000 0.301 393 T C 0.625 175.395 174.700 0.118 0.000 1.012 393 T CA -0.408 61.802 62.100 0.183 0.000 1.135 393 T CB -0.113 68.874 68.868 0.198 0.000 0.936 393 T HN 0.434 nan 8.240 nan 0.000 0.539 394 I N 0.908 121.551 120.570 0.122 0.000 2.886 394 I HA 0.449 4.619 4.170 -0.000 0.000 0.299 394 I C 0.056 176.250 176.117 0.128 0.000 1.044 394 I CA -1.058 60.309 61.300 0.113 0.000 1.310 394 I CB 0.357 38.425 38.000 0.113 0.000 1.441 394 I HN 0.421 nan 8.210 nan 0.000 0.578 395 L N 2.960 124.245 121.223 0.104 0.000 2.461 395 L HA 0.095 4.435 4.340 -0.000 0.000 0.272 395 L C 1.634 178.578 176.870 0.124 0.000 1.197 395 L CA -0.053 54.844 54.840 0.095 0.000 0.836 395 L CB 0.729 42.824 42.059 0.060 0.000 1.105 395 L HN 0.788 nan 8.230 nan 0.000 0.477 396 T N 0.688 115.317 114.554 0.124 0.000 2.699 396 T HA -0.213 4.137 4.350 -0.000 0.000 0.268 396 T C 1.730 176.477 174.700 0.077 0.000 1.036 396 T CA 1.961 64.133 62.100 0.121 0.000 1.147 396 T CB -0.172 68.723 68.868 0.046 0.000 0.862 396 T HN 0.695 nan 8.240 nan 0.000 0.446 397 K N 1.526 121.956 120.400 0.050 0.000 2.147 397 K HA -0.116 4.204 4.320 -0.000 0.000 0.205 397 K C 1.889 178.520 176.600 0.053 0.000 1.049 397 K CA 1.563 57.870 56.287 0.034 0.000 0.936 397 K CB -0.189 32.319 32.500 0.012 0.000 0.722 397 K HN 0.381 nan 8.250 nan 0.000 0.446 398 E N 0.922 121.166 120.200 0.073 0.000 2.107 398 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 398 E C 2.198 178.870 176.600 0.120 0.000 0.982 398 E CA 0.865 57.315 56.400 0.083 0.000 0.809 398 E CB -0.116 29.634 29.700 0.083 0.000 0.756 398 E HN 0.500 nan 8.360 nan 0.000 0.459 399 A N 1.846 124.765 122.820 0.165 0.000 1.902 399 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 399 A C 1.647 179.355 177.584 0.207 0.000 1.181 399 A CA 1.850 54.029 52.037 0.236 0.000 0.623 399 A CB -0.450 18.762 19.000 0.353 0.000 0.818 399 A HN 0.085 nan 8.150 nan 0.000 0.443 400 D N 0.164 120.649 120.400 0.141 0.000 2.104 400 D HA -0.149 4.491 4.640 -0.000 0.000 0.194 400 D C 1.897 178.264 176.300 0.112 0.000 0.994 400 D CA 1.276 55.342 54.000 0.110 0.000 0.830 400 D CB -0.390 40.444 40.800 0.056 0.000 0.959 400 D HN 0.482 nan 8.370 nan 0.000 0.452 401 L N 0.026 121.304 121.223 0.091 0.000 2.056 401 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 401 L C 2.521 179.463 176.870 0.119 0.000 1.078 401 L CA 0.517 55.403 54.840 0.076 0.000 0.749 401 L CB -0.427 41.662 42.059 0.049 0.000 0.901 401 L HN -0.047 nan 8.230 nan 0.000 0.433 402 V N -0.462 119.531 119.914 0.131 0.000 2.261 402 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 402 V C 2.579 178.795 176.094 0.203 0.000 1.047 402 V CA 2.439 64.828 62.300 0.147 0.000 1.015 402 V CB -0.816 31.096 31.823 0.148 0.000 0.642 402 V HN 0.472 nan 8.190 nan 0.000 0.446 403 T N -0.487 114.181 114.554 0.190 0.000 2.746 403 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 403 T C 1.942 176.740 174.700 0.163 0.000 1.039 403 T CA 2.049 64.225 62.100 0.127 0.000 1.142 403 T CB -0.425 68.524 68.868 0.135 0.000 0.866 403 T HN 0.557 nan 8.240 nan 0.000 0.444 404 T N 0.599 115.277 114.554 0.206 0.000 2.684 404 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 404 T C 1.750 176.628 174.700 0.296 0.000 1.036 404 T CA 1.777 64.046 62.100 0.281 0.000 1.148 404 T CB -0.454 68.482 68.868 0.113 0.000 0.863 404 T HN 0.627 nan 8.240 nan 0.000 0.436 405 H N 1.099 120.239 119.070 0.116 0.000 2.321 405 H HA -0.071 4.485 4.556 0.000 0.000 0.300 405 H C 2.316 177.732 175.328 0.145 0.000 1.087 405 H CA 1.639 57.745 56.048 0.097 0.000 1.319 405 H CB 0.111 29.922 29.762 0.080 0.000 1.379 405 H HN 0.148 nan 8.280 nan 0.000 0.501 406 E N 0.705 121.140 120.200 0.392 0.000 2.051 406 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 406 E C 2.559 179.357 176.600 0.330 0.000 0.991 406 E CA 0.932 57.563 56.400 0.385 0.000 0.799 406 E CB -0.400 29.528 29.700 0.381 0.000 0.748 406 E HN 0.563 nan 8.360 nan 0.000 0.449 407 L N 0.367 121.771 121.223 0.302 0.000 2.191 407 L HA -0.078 4.262 4.340 -0.000 0.000 0.212 407 L C 2.413 179.578 176.870 0.492 0.000 1.103 407 L CA 1.050 56.099 54.840 0.349 0.000 0.769 407 L CB -0.765 41.414 42.059 0.200 0.000 0.908 407 L HN 0.185 nan 8.230 nan 0.000 0.438 408 G N -0.961 108.106 108.800 0.444 0.000 2.421 408 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.216 408 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.216 408 G C 1.369 176.404 174.900 0.224 0.000 1.171 408 G CA 0.476 45.810 45.100 0.390 0.000 0.775 408 G HN 0.341 nan 8.290 nan 0.000 0.543 409 H N 0.718 119.901 119.070 0.188 0.000 2.352 409 H HA -0.051 4.505 4.556 -0.000 0.000 0.299 409 H C 2.603 178.033 175.328 0.171 0.000 1.097 409 H CA 1.417 57.538 56.048 0.121 0.000 1.311 409 H CB -0.506 29.300 29.762 0.074 0.000 1.377 409 H HN 0.448 nan 8.280 nan 0.000 0.504 410 N N -0.060 118.853 118.700 0.355 0.000 2.149 410 N HA -0.150 4.590 4.740 -0.000 0.000 0.188 410 N C 1.060 176.699 175.510 0.215 0.000 1.019 410 N CA 0.674 53.889 53.050 0.276 0.000 0.857 410 N CB -0.160 38.497 38.487 0.282 0.000 0.997 410 N HN 0.110 nan 8.380 nan 0.000 0.426 411 F N -0.313 119.704 119.950 0.112 0.000 2.802 411 F HA 0.171 4.697 4.527 -0.000 0.000 0.300 411 F C 1.838 177.619 175.800 -0.032 0.000 1.168 411 F CA 0.534 58.552 58.000 0.031 0.000 1.433 411 F CB 0.179 39.171 39.000 -0.014 0.000 1.115 411 F HN 0.105 nan 8.300 nan 0.000 0.582 412 G N -0.597 108.298 108.800 0.158 0.000 2.231 412 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.206 412 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.206 412 G C 0.467 175.423 174.900 0.094 0.000 0.996 412 G CA -0.296 44.855 45.100 0.085 0.000 0.645 412 G HN 0.560 nan 8.290 nan 0.000 0.498 413 A N 0.594 123.481 122.820 0.113 0.000 2.425 413 A HA 0.627 4.947 4.320 -0.000 0.000 0.242 413 A C 0.662 178.339 177.584 0.156 0.000 1.077 413 A CA 0.870 52.966 52.037 0.098 0.000 0.781 413 A CB 0.234 19.282 19.000 0.079 0.000 1.020 413 A HN 1.019 nan 8.150 nan 0.000 0.494 414 E N 0.998 121.270 120.200 0.120 0.000 2.469 414 E HA 0.452 4.802 4.350 -0.000 0.000 0.246 414 E C -0.813 175.869 176.600 0.137 0.000 0.969 414 E CA -0.830 55.639 56.400 0.115 0.000 0.881 414 E CB 0.379 30.110 29.700 0.052 0.000 1.320 414 E HN 0.781 nan 8.360 nan 0.000 0.421 415 H N -0.123 119.058 119.070 0.184 0.000 2.690 415 H HA 0.093 4.649 4.556 -0.000 0.000 0.365 415 H C -0.384 174.998 175.328 0.090 0.000 1.142 415 H CA -0.659 55.467 56.048 0.130 0.000 1.417 415 H CB 0.670 30.505 29.762 0.121 0.000 1.446 415 H HN 0.365 nan 8.280 nan 0.000 0.599 416 D N 2.481 123.027 120.400 0.243 0.000 2.360 416 D HA 0.074 4.714 4.640 -0.000 0.000 0.242 416 D C -2.091 174.279 176.300 0.116 0.000 1.184 416 D CA -1.275 52.840 54.000 0.192 0.000 0.930 416 D CB 0.409 41.377 40.800 0.280 0.000 1.161 416 D HN 0.355 nan 8.370 nan 0.000 0.447 417 P HA 0.088 nan 4.420 nan 0.000 0.271 417 P C -0.271 177.075 177.300 0.075 0.000 1.218 417 P CA -0.376 62.773 63.100 0.081 0.000 0.780 417 P CB 0.548 32.310 31.700 0.103 0.000 0.901 418 D N 0.500 120.905 120.400 0.009 0.000 2.383 418 D HA 0.376 5.016 4.640 -0.000 0.000 0.248 418 D C 0.824 177.237 176.300 0.187 0.000 1.170 418 D CA 0.005 54.035 54.000 0.051 0.000 0.977 418 D CB 0.720 41.501 40.800 -0.033 0.000 1.120 418 D HN 0.574 nan 8.370 nan 0.000 0.481 419 G N -0.237 108.720 108.800 0.262 0.000 2.554 419 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.253 419 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.253 419 G C -0.953 174.016 174.900 0.115 0.000 1.172 419 G CA 0.185 45.375 45.100 0.150 0.000 0.950 419 G HN 0.805 nan 8.290 nan 0.000 0.557 420 L N 0.993 122.262 121.223 0.077 0.000 2.356 420 L HA 0.926 5.266 4.340 -0.000 0.000 0.277 420 L C 0.270 177.179 176.870 0.066 0.000 0.996 420 L CA 0.834 55.705 54.840 0.052 0.000 0.822 420 L CB 1.161 43.234 42.059 0.024 0.000 1.256 420 L HN 2.286 nan 8.230 nan 0.000 0.413 421 A N 3.504 126.370 122.820 0.076 0.000 2.511 421 A HA 0.368 4.688 4.320 -0.000 0.000 0.293 421 A C 0.431 178.070 177.584 0.093 0.000 1.098 421 A CA 0.098 52.184 52.037 0.081 0.000 0.643 421 A CB 0.563 19.621 19.000 0.097 0.000 1.302 421 A HN 0.767 nan 8.150 nan 0.000 0.446 422 E N -0.598 119.655 120.200 0.088 0.000 2.085 422 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 422 E C 0.880 177.574 176.600 0.158 0.000 0.994 422 E CA 2.054 58.513 56.400 0.098 0.000 0.801 422 E CB -0.167 29.575 29.700 0.071 0.000 0.743 422 E HN 0.613 nan 8.360 nan 0.000 0.453 423 c N 0.400 119.098 118.600 0.164 0.000 2.559 423 c HA 0.531 5.101 4.570 -0.000 0.000 0.300 423 c C 0.655 174.949 174.090 0.340 0.000 1.288 423 c CA 0.114 56.584 56.329 0.235 0.000 1.699 423 c CB -0.736 41.868 42.510 0.157 0.000 1.819 423 c HN 0.393 nan 8.230 nan 0.000 0.600 424 A N 0.974 123.941 122.820 0.245 0.000 3.422 424 A HA 0.526 4.846 4.320 -0.000 0.000 0.271 424 A C -2.947 174.653 177.584 0.027 0.000 1.104 424 A CA -0.624 51.516 52.037 0.171 0.000 0.899 424 A CB 0.157 19.316 19.000 0.265 0.000 1.309 424 A HN 0.193 nan 8.150 nan 0.000 0.580 425 P HA 0.150 nan 4.420 nan 0.000 0.270 425 P C 0.057 177.265 177.300 -0.155 0.000 1.223 425 P CA -0.076 62.970 63.100 -0.090 0.000 0.785 425 P CB 0.609 32.224 31.700 -0.142 0.000 0.923 426 N N 0.553 119.179 118.700 -0.123 0.000 2.347 426 N HA 0.019 4.759 4.740 -0.000 0.000 0.253 426 N C 0.790 176.178 175.510 -0.203 0.000 1.274 426 N CA -0.136 52.827 53.050 -0.145 0.000 0.941 426 N CB -0.190 38.241 38.487 -0.093 0.000 1.200 426 N HN 0.250 nan 8.380 nan 0.000 0.514 427 E N -0.069 119.991 120.200 -0.233 0.000 2.153 427 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 427 E C 0.635 177.132 176.600 -0.172 0.000 0.988 427 E CA 1.279 57.499 56.400 -0.300 0.000 0.811 427 E CB -0.635 28.876 29.700 -0.314 0.000 0.746 427 E HN 0.709 nan 8.360 nan 0.000 0.466 428 D N 0.646 120.978 120.400 -0.114 0.000 2.264 428 D HA -0.107 4.533 4.640 -0.000 0.000 0.208 428 D C 1.415 177.674 176.300 -0.069 0.000 0.966 428 D CA 0.669 54.627 54.000 -0.070 0.000 0.864 428 D CB -0.005 40.765 40.800 -0.051 0.000 0.933 428 D HN 0.028 nan 8.370 nan 0.000 0.499 429 Q N -0.486 119.259 119.800 -0.092 0.000 2.280 429 Q HA 0.257 4.597 4.340 -0.000 0.000 0.201 429 Q C 1.173 177.105 176.000 -0.113 0.000 0.890 429 Q CA 0.489 56.244 55.803 -0.081 0.000 0.947 429 Q CB 1.235 29.931 28.738 -0.069 0.000 1.081 429 Q HN 0.399 nan 8.270 nan 0.000 0.502 430 G N -0.649 108.067 108.800 -0.139 0.000 2.192 430 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.193 430 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.193 430 G C 0.529 175.288 174.900 -0.236 0.000 0.999 430 G CA -0.032 44.978 45.100 -0.149 0.000 0.659 430 G HN 0.732 nan 8.290 nan 0.000 0.503 431 G N -0.177 108.425 108.800 -0.330 0.000 2.725 431 G HA2 0.161 4.121 3.960 -0.000 0.000 0.220 431 G HA3 0.161 4.121 3.960 -0.000 0.000 0.220 431 G C -0.048 174.575 174.900 -0.461 0.000 1.357 431 G CA 0.098 44.937 45.100 -0.435 0.000 0.866 431 G HN 0.877 nan 8.290 nan 0.000 0.548 432 K N -0.614 119.511 120.400 -0.458 0.000 2.138 432 K HA 0.495 4.815 4.320 -0.000 0.000 0.251 432 K C 0.036 176.411 176.600 -0.376 0.000 1.015 432 K CA -0.141 55.877 56.287 -0.450 0.000 0.917 432 K CB 0.225 32.330 32.500 -0.658 0.000 1.021 432 K HN 0.440 nan 8.250 nan 0.000 0.485 433 Y N -0.709 119.585 120.300 -0.011 0.000 2.408 433 Y HA 0.040 4.590 4.550 -0.000 0.000 0.324 433 Y C 1.752 177.668 175.900 0.028 0.000 1.302 433 Y CA -0.330 57.771 58.100 0.002 0.000 1.384 433 Y CB 0.467 38.949 38.460 0.037 0.000 1.367 433 Y HN 0.294 nan 8.280 nan 0.000 0.525 434 V N 1.386 121.370 119.914 0.116 0.000 2.568 434 V HA -0.221 3.899 4.120 -0.000 0.000 0.253 434 V C 1.326 177.549 176.094 0.214 0.000 1.072 434 V CA 1.745 64.060 62.300 0.026 0.000 1.084 434 V CB -0.344 31.305 31.823 -0.289 0.000 0.676 434 V HN 0.677 nan 8.190 nan 0.000 0.469 435 M N -0.774 118.952 119.600 0.210 0.000 2.530 435 M HA 0.187 4.667 4.480 -0.000 0.000 0.231 435 M C 0.274 176.767 176.300 0.321 0.000 1.180 435 M CA -0.621 54.813 55.300 0.223 0.000 0.985 435 M CB -1.263 31.421 32.600 0.141 0.000 1.623 435 M HN 0.374 nan 8.290 nan 0.000 0.475 436 Y N 3.836 124.242 120.300 0.178 0.000 2.578 436 Y HA 0.042 4.592 4.550 -0.000 0.000 0.339 436 Y C -1.173 174.698 175.900 -0.048 0.000 1.231 436 Y CA -0.838 57.311 58.100 0.082 0.000 1.461 436 Y CB 0.563 39.049 38.460 0.043 0.000 1.323 436 Y HN 0.117 nan 8.280 nan 0.000 0.590 437 P HA -0.020 nan 4.420 nan 0.000 0.229 437 P C -0.347 176.714 177.300 -0.399 0.000 1.160 437 P CA 1.416 64.081 63.100 -0.725 0.000 0.777 437 P CB 0.528 31.930 31.700 -0.498 0.000 0.814 438 I N -0.274 120.180 120.570 -0.192 0.000 2.509 438 I HA 0.376 4.546 4.170 -0.000 0.000 0.293 438 I C 0.133 176.313 176.117 0.104 0.000 1.020 438 I CA -1.383 59.924 61.300 0.011 0.000 1.088 438 I CB 2.314 40.390 38.000 0.126 0.000 1.267 438 I HN -0.248 nan 8.210 nan 0.000 0.430 439 A N 5.716 128.555 122.820 0.032 0.000 3.004 439 A HA 0.257 4.577 4.320 -0.000 0.000 0.286 439 A C 0.750 178.375 177.584 0.068 0.000 1.632 439 A CA -0.033 52.024 52.037 0.034 0.000 1.339 439 A CB -0.020 18.981 19.000 0.002 0.000 1.136 439 A HN 0.657 nan 8.150 nan 0.000 0.577 440 V N 1.383 121.353 119.914 0.093 0.000 3.307 440 V HA 0.030 4.149 4.120 -0.000 0.000 0.253 440 V C 1.642 177.765 176.094 0.048 0.000 1.149 440 V CA 2.343 64.687 62.300 0.074 0.000 1.112 440 V CB 0.483 32.364 31.823 0.097 0.000 0.777 440 V HN 0.770 nan 8.190 nan 0.000 0.464 441 S N -1.346 114.381 115.700 0.045 0.000 3.152 441 S HA 0.470 4.940 4.470 -0.000 0.000 0.173 441 S C 1.467 176.080 174.600 0.022 0.000 0.751 441 S CA 1.111 59.351 58.200 0.067 0.000 0.933 441 S CB 0.771 64.078 63.200 0.178 0.000 0.877 441 S HN 1.279 nan 8.310 nan 0.000 0.766 442 G N 1.224 110.033 108.800 0.016 0.000 2.234 442 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.235 442 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.235 442 G C 0.032 174.897 174.900 -0.058 0.000 0.997 442 G CA 0.916 46.010 45.100 -0.011 0.000 0.623 442 G HN 0.781 nan 8.290 nan 0.000 0.514 443 D N -0.424 119.891 120.400 -0.142 0.000 2.538 443 D HA 0.424 5.064 4.640 -0.000 0.000 0.231 443 D C 0.340 176.406 176.300 -0.389 0.000 1.229 443 D CA -0.334 53.518 54.000 -0.246 0.000 0.828 443 D CB -0.115 40.524 40.800 -0.269 0.000 1.035 443 D HN 0.574 nan 8.370 nan 0.000 0.495 444 H N -0.410 118.617 119.070 -0.072 0.000 2.569 444 H HA 0.267 4.823 4.556 -0.000 0.000 0.357 444 H C 0.829 176.099 175.328 -0.097 0.000 1.153 444 H CA -0.886 55.108 56.048 -0.090 0.000 1.193 444 H CB 2.368 32.057 29.762 -0.121 0.000 1.602 444 H HN -0.091 nan 8.280 nan 0.000 0.523 445 E N 1.512 121.735 120.200 0.038 0.000 2.086 445 E HA -0.299 4.051 4.350 -0.000 0.000 0.200 445 E C 0.874 177.443 176.600 -0.051 0.000 1.012 445 E CA 1.729 58.118 56.400 -0.018 0.000 0.812 445 E CB 0.120 29.806 29.700 -0.022 0.000 0.743 445 E HN 0.536 nan 8.360 nan 0.000 0.453 446 N N 0.540 119.168 118.700 -0.120 0.000 2.459 446 N HA -0.074 4.666 4.740 -0.000 0.000 0.181 446 N C 1.120 176.550 175.510 -0.133 0.000 1.046 446 N CA 0.694 53.617 53.050 -0.212 0.000 0.904 446 N CB -0.416 37.682 38.487 -0.647 0.000 0.964 446 N HN 0.321 nan 8.380 nan 0.000 0.444 447 N N 0.905 119.548 118.700 -0.094 0.000 2.132 447 N HA -0.154 4.586 4.740 -0.000 0.000 0.191 447 N C 1.253 176.735 175.510 -0.047 0.000 1.015 447 N CA 0.975 53.994 53.050 -0.052 0.000 0.864 447 N CB 0.006 38.481 38.487 -0.019 0.000 1.006 447 N HN 0.318 nan 8.380 nan 0.000 0.430 448 K N -0.464 119.904 120.400 -0.054 0.000 2.296 448 K HA 0.037 4.357 4.320 -0.000 0.000 0.200 448 K C 0.465 176.970 176.600 -0.159 0.000 1.048 448 K CA 0.515 56.752 56.287 -0.083 0.000 0.966 448 K CB 0.214 32.682 32.500 -0.054 0.000 0.754 448 K HN 0.137 nan 8.250 nan 0.000 0.466 449 M N 0.058 119.610 119.600 -0.080 0.000 2.471 449 M HA 0.280 4.760 4.480 -0.000 0.000 0.309 449 M C -0.061 176.175 176.300 -0.107 0.000 1.186 449 M CA -0.640 54.619 55.300 -0.068 0.000 1.008 449 M CB 0.213 32.888 32.600 0.123 0.000 1.551 449 M HN -0.233 nan 8.290 nan 0.000 0.477 450 F N 0.249 120.147 119.950 -0.087 0.000 2.385 450 F HA 0.346 4.873 4.527 0.000 0.000 0.336 450 F C 1.204 176.713 175.800 -0.486 0.000 1.100 450 F CA -0.251 57.651 58.000 -0.163 0.000 1.116 450 F CB 1.085 39.986 39.000 -0.165 0.000 1.166 450 F HN 0.631 nan 8.300 nan 0.000 0.511 451 S N 1.709 117.183 115.700 -0.376 0.000 2.641 451 S HA 0.129 4.599 4.470 -0.000 0.000 0.261 451 S C 0.855 175.264 174.600 -0.317 0.000 1.257 451 S CA -0.713 56.989 58.200 -0.830 0.000 0.983 451 S CB 0.854 63.851 63.200 -0.339 0.000 0.990 451 S HN 0.622 nan 8.310 nan 0.000 0.572 452 Q N -0.189 119.459 119.800 -0.253 0.000 2.167 452 Q HA -0.046 4.294 4.340 -0.000 0.000 0.202 452 Q C 2.448 178.439 176.000 -0.016 0.000 0.970 452 Q CA 1.225 56.970 55.803 -0.097 0.000 0.855 452 Q CB -1.190 27.512 28.738 -0.059 0.000 0.911 452 Q HN 0.816 nan 8.270 nan 0.000 0.438 453 c N 0.211 118.814 118.600 0.003 0.000 2.446 453 c HA -0.048 4.522 4.570 -0.000 0.000 0.277 453 c C 2.953 177.088 174.090 0.075 0.000 1.275 453 c CA 0.820 57.180 56.329 0.051 0.000 1.727 453 c CB -0.894 41.661 42.510 0.075 0.000 2.010 453 c HN 0.459 nan 8.230 nan 0.000 0.486 454 S N 0.492 116.250 115.700 0.097 0.000 2.383 454 S HA -0.149 4.321 4.470 -0.000 0.000 0.227 454 S C 1.857 176.532 174.600 0.125 0.000 1.026 454 S CA 1.261 59.543 58.200 0.138 0.000 0.981 454 S CB -0.202 63.173 63.200 0.292 0.000 0.818 454 S HN 0.642 nan 8.310 nan 0.000 0.472 455 K N 1.106 121.592 120.400 0.144 0.000 2.057 455 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 455 K C 2.439 179.171 176.600 0.220 0.000 1.050 455 K CA 1.170 57.614 56.287 0.261 0.000 0.935 455 K CB -0.182 32.393 32.500 0.125 0.000 0.715 455 K HN 0.316 nan 8.250 nan 0.000 0.439 456 Q N 0.562 120.441 119.800 0.133 0.000 2.061 456 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 456 Q C 2.000 178.064 176.000 0.107 0.000 0.984 456 Q CA 2.074 57.954 55.803 0.129 0.000 0.846 456 Q CB 0.072 28.857 28.738 0.078 0.000 0.902 456 Q HN 0.182 nan 8.270 nan 0.000 0.421 457 S N 0.258 116.000 115.700 0.071 0.000 2.355 457 S HA -0.109 4.361 4.470 -0.000 0.000 0.222 457 S C 1.854 176.451 174.600 -0.005 0.000 1.031 457 S CA 1.228 59.446 58.200 0.031 0.000 0.993 457 S CB -0.210 63.012 63.200 0.038 0.000 0.859 457 S HN 0.368 nan 8.310 nan 0.000 0.453 458 I N 0.172 120.729 120.570 -0.022 0.000 2.315 458 I HA -0.163 4.007 4.170 -0.000 0.000 0.248 458 I C 2.271 178.288 176.117 -0.168 0.000 1.117 458 I CA 1.078 62.277 61.300 -0.169 0.000 1.404 458 I CB -0.337 37.382 38.000 -0.470 0.000 1.071 458 I HN 0.250 nan 8.210 nan 0.000 0.419 459 Y N 2.246 122.453 120.300 -0.154 0.000 2.207 459 Y HA -0.252 4.298 4.550 -0.000 0.000 0.287 459 Y C 2.366 178.157 175.900 -0.181 0.000 1.156 459 Y CA 1.407 59.427 58.100 -0.134 0.000 1.182 459 Y CB -0.351 38.095 38.460 -0.024 0.000 0.979 459 Y HN 0.051 nan 8.280 nan 0.000 0.521 460 K N -1.037 119.258 120.400 -0.176 0.000 2.026 460 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 460 K C 2.075 178.521 176.600 -0.258 0.000 1.048 460 K CA 1.953 58.089 56.287 -0.252 0.000 0.929 460 K CB -0.447 31.969 32.500 -0.141 0.000 0.713 460 K HN 0.226 nan 8.250 nan 0.000 0.439 461 T N 1.922 116.352 114.554 -0.207 0.000 2.607 461 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 461 T C 1.921 176.429 174.700 -0.320 0.000 1.049 461 T CA 1.439 63.402 62.100 -0.228 0.000 1.162 461 T CB -0.263 68.496 68.868 -0.182 0.000 0.863 461 T HN 0.142 nan 8.240 nan 0.000 0.424 462 I N 1.391 121.756 120.570 -0.342 0.000 2.163 462 I HA -0.229 3.941 4.170 -0.000 0.000 0.243 462 I C 2.763 178.679 176.117 -0.335 0.000 1.085 462 I CA 1.821 62.881 61.300 -0.400 0.000 1.347 462 I CB -0.551 37.214 38.000 -0.392 0.000 1.044 462 I HN 0.526 nan 8.210 nan 0.000 0.408 463 E N 0.077 120.062 120.200 -0.357 0.000 2.409 463 E HA -0.138 4.212 4.350 -0.000 0.000 0.198 463 E C 1.706 178.154 176.600 -0.253 0.000 1.024 463 E CA 1.277 57.479 56.400 -0.329 0.000 0.861 463 E CB 0.012 29.387 29.700 -0.541 0.000 0.788 463 E HN 0.327 nan 8.360 nan 0.000 0.521 464 S N -0.261 115.278 115.700 -0.268 0.000 2.613 464 S HA 0.166 4.636 4.470 -0.000 0.000 0.235 464 S C 1.401 175.859 174.600 -0.236 0.000 1.073 464 S CA -0.198 57.871 58.200 -0.217 0.000 0.899 464 S CB 0.393 63.477 63.200 -0.192 0.000 0.818 464 S HN 0.137 nan 8.310 nan 0.000 0.484 465 K N 1.415 121.610 120.400 -0.342 0.000 2.334 465 K HA 0.345 4.665 4.320 -0.000 0.000 0.195 465 K C 2.090 178.323 176.600 -0.612 0.000 1.045 465 K CA 0.602 56.641 56.287 -0.413 0.000 1.004 465 K CB 0.023 32.269 32.500 -0.424 0.000 0.837 465 K HN 0.232 nan 8.250 nan 0.000 0.510 466 A N 1.616 123.982 122.820 -0.757 0.000 1.877 466 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 466 A C 2.091 179.580 177.584 -0.158 0.000 1.186 466 A CA 1.302 52.931 52.037 -0.680 0.000 0.620 466 A CB -0.335 18.526 19.000 -0.231 0.000 0.822 466 A HN 0.140 nan 8.150 nan 0.000 0.443 467 Q N -0.547 119.188 119.800 -0.109 0.000 2.096 467 Q HA -0.229 4.111 4.340 -0.000 0.000 0.204 467 Q C 2.004 177.985 176.000 -0.031 0.000 0.982 467 Q CA 1.938 57.721 55.803 -0.032 0.000 0.850 467 Q CB -0.392 28.324 28.738 -0.038 0.000 0.901 467 Q HN 0.910 nan 8.270 nan 0.000 0.422 468 E N -0.663 119.492 120.200 -0.074 0.000 2.047 468 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 468 E C 1.613 178.214 176.600 0.001 0.000 0.987 468 E CA 1.677 58.049 56.400 -0.046 0.000 0.799 468 E CB 0.171 29.826 29.700 -0.073 0.000 0.752 468 E HN 0.479 nan 8.360 nan 0.000 0.449 469 c N -1.139 117.485 118.600 0.039 0.000 4.015 469 c HA 0.461 5.031 4.570 -0.000 0.000 0.323 469 c C 0.060 174.325 174.090 0.291 0.000 1.724 469 c CA -0.994 55.411 56.329 0.127 0.000 1.828 469 c CB -0.855 41.716 42.510 0.102 0.000 3.083 469 c HN 0.044 nan 8.230 nan 0.000 0.640 470 F N 3.270 123.220 119.950 0.001 0.000 2.418 470 F HA 0.588 5.115 4.527 -0.000 0.000 0.341 470 F C 0.782 176.598 175.800 0.027 0.000 1.120 470 F CA 0.236 58.254 58.000 0.029 0.000 1.232 470 F CB 0.531 39.585 39.000 0.089 0.000 1.175 470 F HN 0.388 nan 8.300 nan 0.000 0.569 471 Q N 0.356 120.248 119.800 0.155 0.000 2.873 471 Q HA 0.399 4.739 4.340 -0.000 0.000 0.297 471 Q C -0.878 175.147 176.000 0.042 0.000 1.064 471 Q CA -1.117 54.733 55.803 0.080 0.000 0.816 471 Q CB 1.978 30.737 28.738 0.035 0.000 1.481 471 Q HN 0.521 nan 8.270 nan 0.000 0.488 472 E N 0.599 120.811 120.200 0.020 0.000 2.345 472 E HA 0.215 4.565 4.350 -0.000 0.000 0.259 472 E C -0.377 176.214 176.600 -0.015 0.000 1.117 472 E CA -0.343 56.056 56.400 -0.002 0.000 0.913 472 E CB 0.853 30.552 29.700 -0.001 0.000 1.057 472 E HN 0.191 nan 8.360 nan 0.000 0.432 473 R N 0.000 120.486 120.500 -0.024 0.000 2.786 473 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 473 R CA 0.000 56.086 56.100 -0.024 0.000 0.921 473 R CB 0.000 30.285 30.300 -0.024 0.000 0.687 473 R HN 0.000 nan 8.270 nan 0.000 0.535