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 3e05_1_D DATA FIRST_RESID 214 DATA SEQUENCE YPVIGIDDDE FATAKKLITK QEVRAVTLSK LRLQDDLVMW DIGAGSASVS DATA SEQUENCE IEASNLMPNG RIFALERNPQ YLGFIRDNLK KFVARNVTLV EAFAPEGLDD DATA SEQUENCE LPDPDRVFIG GSGGMLEEII DAVDRRLKSE GVIVLNAVTL DTLTKAVEFL DATA SEQUENCE EDHGYMVEVA CVNVAKTKGL TEYKMFESHN PVYIITAWKS DE 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 214 Y HA 0.000 nan 4.550 nan 0.000 0.201 214 Y C 0.000 175.918 175.900 0.030 0.000 1.272 214 Y CA 0.000 58.133 58.100 0.056 0.000 1.940 214 Y CB 0.000 38.540 38.460 0.134 0.000 1.050 215 P HA 0.255 nan 4.420 nan 0.000 0.274 215 P C 0.646 177.990 177.300 0.074 0.000 1.256 215 P CA -0.487 62.668 63.100 0.092 0.000 0.795 215 P CB 1.239 32.978 31.700 0.065 0.000 1.038 216 V N 0.133 120.072 119.914 0.042 0.000 2.295 216 V HA -0.128 3.993 4.120 0.001 0.000 0.246 216 V C 1.446 177.541 176.094 0.002 0.000 1.049 216 V CA 1.885 64.199 62.300 0.023 0.000 1.024 216 V CB -0.886 30.945 31.823 0.013 0.000 0.648 216 V HN 0.611 nan 8.190 nan 0.000 0.447 217 I N -4.383 116.187 120.570 -0.000 0.000 2.969 217 I HA 0.816 4.987 4.170 0.001 0.000 0.307 217 I C 0.411 176.529 176.117 0.000 0.000 1.149 217 I CA -0.264 61.027 61.300 -0.015 0.000 1.008 217 I CB 2.055 40.038 38.000 -0.029 0.000 1.232 217 I HN 0.246 nan 8.210 nan 0.000 0.435 218 G N 3.682 112.481 108.800 -0.002 0.000 2.140 218 G HA2 -0.162 3.799 3.960 0.001 0.000 0.211 218 G HA3 -0.162 3.799 3.960 0.001 0.000 0.211 218 G C -0.198 174.727 174.900 0.041 0.000 1.013 218 G CA -0.117 44.993 45.100 0.018 0.000 0.705 218 G HN 0.697 nan 8.290 nan 0.000 0.508 219 I N 1.314 121.903 120.570 0.031 0.000 2.683 219 I HA 0.100 4.271 4.170 0.001 0.000 0.286 219 I C 0.455 176.632 176.117 0.099 0.000 1.175 219 I CA -0.345 60.962 61.300 0.013 0.000 1.429 219 I CB 0.352 38.198 38.000 -0.256 0.000 1.371 219 I HN 0.033 nan 8.210 nan 0.000 0.569 220 D N 5.933 126.387 120.400 0.091 0.000 2.455 220 D HA -0.046 4.595 4.640 0.001 0.000 0.241 220 D C 0.873 177.283 176.300 0.182 0.000 1.138 220 D CA 0.048 54.115 54.000 0.113 0.000 0.877 220 D CB 0.770 41.627 40.800 0.095 0.000 1.187 220 D HN 0.442 nan 8.370 nan 0.000 0.451 221 D N 1.044 121.549 120.400 0.174 0.000 2.158 221 D HA -0.188 4.452 4.640 0.001 0.000 0.197 221 D C 1.242 177.680 176.300 0.230 0.000 0.995 221 D CA 1.148 55.270 54.000 0.204 0.000 0.846 221 D CB -0.066 40.766 40.800 0.054 0.000 0.941 221 D HN 0.572 nan 8.370 nan 0.000 0.456 222 D N 0.210 120.687 120.400 0.129 0.000 2.378 222 D HA -0.101 4.540 4.640 0.001 0.000 0.227 222 D C 1.191 177.537 176.300 0.076 0.000 1.012 222 D CA 0.423 54.474 54.000 0.086 0.000 0.905 222 D CB -0.235 40.598 40.800 0.055 0.000 0.895 222 D HN 0.105 nan 8.370 nan 0.000 0.532 223 E N -0.617 119.624 120.200 0.068 0.000 2.478 223 E HA 0.071 4.422 4.350 0.001 0.000 0.194 223 E C -0.249 176.308 176.600 -0.071 0.000 1.045 223 E CA 0.008 56.399 56.400 -0.016 0.000 0.868 223 E CB 0.080 29.754 29.700 -0.043 0.000 0.885 223 E HN 0.361 nan 8.360 nan 0.000 0.505 224 F N 0.795 120.796 119.950 0.084 0.000 2.399 224 F HA 0.410 4.938 4.527 0.001 0.000 0.334 224 F C 0.668 176.435 175.800 -0.054 0.000 1.097 224 F CA -1.066 56.974 58.000 0.066 0.000 1.076 224 F CB 1.036 40.010 39.000 -0.044 0.000 1.162 224 F HN -0.244 nan 8.300 nan 0.000 0.495 225 A N 2.596 125.488 122.820 0.119 0.000 2.444 225 A HA 0.535 4.856 4.320 0.001 0.000 0.273 225 A C 0.159 177.439 177.584 -0.506 0.000 1.136 225 A CA 0.265 52.250 52.037 -0.087 0.000 0.799 225 A CB 0.101 19.175 19.000 0.123 0.000 1.081 225 A HN 0.774 nan 8.150 nan 0.000 0.509 226 T N 0.435 114.477 114.554 -0.853 0.000 2.739 226 T HA 0.664 5.015 4.350 0.001 0.000 0.303 226 T C -0.552 173.643 174.700 -0.841 0.000 1.389 226 T CA 0.293 61.788 62.100 -1.009 0.000 1.001 226 T CB 1.248 69.864 68.868 -0.420 0.000 1.436 226 T HN 1.598 nan 8.240 nan 0.000 0.500 227 A N 1.362 123.900 122.820 -0.469 0.000 2.288 227 A HA 0.793 5.113 4.320 0.001 0.000 0.328 227 A C -0.296 177.230 177.584 -0.097 0.000 1.123 227 A CA -0.727 51.243 52.037 -0.112 0.000 0.861 227 A CB 0.874 19.955 19.000 0.135 0.000 1.272 227 A HN 0.889 nan 8.150 nan 0.000 0.490 228 K N 0.601 120.988 120.400 -0.023 0.000 2.451 228 K HA 0.117 4.438 4.320 0.001 0.000 0.280 228 K C -0.150 176.437 176.600 -0.023 0.000 1.020 228 K CA 0.257 56.532 56.287 -0.021 0.000 1.008 228 K CB 0.130 32.636 32.500 0.009 0.000 0.917 228 K HN 0.584 nan 8.250 nan 0.000 0.478 229 K N 1.555 121.930 120.400 -0.043 0.000 3.547 229 K HA -0.224 4.097 4.320 0.001 0.000 0.309 229 K C 0.799 177.358 176.600 -0.068 0.000 1.324 229 K CA 1.215 57.477 56.287 -0.042 0.000 0.988 229 K CB -1.466 31.031 32.500 -0.005 0.000 1.261 229 K HN 0.672 nan 8.250 nan 0.000 0.444 230 L N 1.000 122.154 121.223 -0.116 0.000 2.145 230 L HA 0.267 4.608 4.340 0.001 0.000 0.201 230 L C 1.242 178.000 176.870 -0.187 0.000 1.075 230 L CA 0.893 55.625 54.840 -0.181 0.000 0.773 230 L CB 0.056 41.917 42.059 -0.331 0.000 0.936 230 L HN 0.308 nan 8.230 nan 0.000 0.451 231 I N 0.633 121.076 120.570 -0.211 0.000 2.815 231 I HA -0.084 4.087 4.170 0.001 0.000 0.291 231 I C -0.147 175.850 176.117 -0.201 0.000 1.209 231 I CA 0.142 61.296 61.300 -0.243 0.000 1.431 231 I CB 0.654 38.487 38.000 -0.277 0.000 1.351 231 I HN 0.178 nan 8.210 nan 0.000 0.585 232 T N 8.227 122.654 114.554 -0.210 0.000 2.743 232 T HA 0.133 4.483 4.350 0.001 0.000 0.290 232 T C 0.060 174.623 174.700 -0.228 0.000 0.908 232 T CA -0.470 61.528 62.100 -0.171 0.000 1.092 232 T CB -0.090 68.687 68.868 -0.150 0.000 0.882 232 T HN 0.450 nan 8.240 nan 0.000 0.531 233 K N 2.588 122.862 120.400 -0.209 0.000 2.276 233 K HA 0.051 4.371 4.320 0.001 0.000 0.259 233 K C 1.631 178.143 176.600 -0.147 0.000 1.001 233 K CA -0.459 55.698 56.287 -0.216 0.000 0.927 233 K CB 0.659 32.945 32.500 -0.358 0.000 0.969 233 K HN 0.610 nan 8.250 nan 0.000 0.490 234 Q N 1.733 121.481 119.800 -0.085 0.000 2.077 234 Q HA -0.269 4.071 4.340 0.001 0.000 0.206 234 Q C 1.081 177.061 176.000 -0.033 0.000 0.989 234 Q CA 2.112 57.888 55.803 -0.045 0.000 0.853 234 Q CB 0.143 28.890 28.738 0.015 0.000 0.907 234 Q HN 0.550 nan 8.270 nan 0.000 0.418 235 E N -0.158 120.047 120.200 0.009 0.000 2.031 235 E HA -0.157 4.194 4.350 0.001 0.000 0.193 235 E C 2.060 178.650 176.600 -0.018 0.000 0.994 235 E CA 1.496 57.905 56.400 0.015 0.000 0.800 235 E CB -0.308 29.430 29.700 0.064 0.000 0.752 235 E HN 0.158 nan 8.360 nan 0.000 0.447 236 V N 0.756 120.655 119.914 -0.026 0.000 2.407 236 V HA -0.254 3.866 4.120 0.001 0.000 0.248 236 V C 2.400 178.439 176.094 -0.091 0.000 1.055 236 V CA 1.907 64.178 62.300 -0.047 0.000 1.049 236 V CB -0.416 31.381 31.823 -0.044 0.000 0.662 236 V HN 0.186 nan 8.190 nan 0.000 0.455 237 R N 0.162 120.588 120.500 -0.124 0.000 2.083 237 R HA -0.203 4.138 4.340 0.001 0.000 0.237 237 R C 2.331 178.538 176.300 -0.155 0.000 1.137 237 R CA 1.861 57.852 56.100 -0.182 0.000 0.951 237 R CB -0.516 29.666 30.300 -0.196 0.000 0.851 237 R HN 0.487 nan 8.270 nan 0.000 0.434 238 A N 0.126 122.884 122.820 -0.103 0.000 1.883 238 A HA -0.141 4.180 4.320 0.001 0.000 0.217 238 A C 2.283 179.820 177.584 -0.078 0.000 1.186 238 A CA 1.872 53.861 52.037 -0.080 0.000 0.624 238 A CB -0.702 18.268 19.000 -0.049 0.000 0.822 238 A HN 0.245 nan 8.150 nan 0.000 0.444 239 V N -0.248 119.626 119.914 -0.066 0.000 2.343 239 V HA -0.241 3.880 4.120 0.001 0.000 0.247 239 V C 2.701 178.753 176.094 -0.070 0.000 1.051 239 V CA 2.454 64.721 62.300 -0.055 0.000 1.036 239 V CB -1.469 30.333 31.823 -0.036 0.000 0.654 239 V HN 0.608 nan 8.190 nan 0.000 0.451 240 T N 0.597 115.088 114.554 -0.106 0.000 2.684 240 T HA -0.156 4.195 4.350 0.001 0.000 0.267 240 T C 1.901 176.502 174.700 -0.165 0.000 1.036 240 T CA 1.698 63.707 62.100 -0.152 0.000 1.148 240 T CB -0.338 68.344 68.868 -0.309 0.000 0.863 240 T HN 0.311 nan 8.240 nan 0.000 0.436 241 L N 0.605 121.723 121.223 -0.175 0.000 2.046 241 L HA -0.108 4.233 4.340 0.001 0.000 0.208 241 L C 2.894 179.709 176.870 -0.092 0.000 1.077 241 L CA 0.963 55.719 54.840 -0.138 0.000 0.747 241 L CB -0.643 41.340 42.059 -0.128 0.000 0.896 241 L HN 0.246 nan 8.230 nan 0.000 0.432 242 S N -0.308 115.344 115.700 -0.081 0.000 2.359 242 S HA -0.196 4.275 4.470 0.001 0.000 0.223 242 S C 2.083 176.640 174.600 -0.071 0.000 1.039 242 S CA 1.421 59.580 58.200 -0.068 0.000 1.042 242 S CB -0.035 63.130 63.200 -0.058 0.000 0.915 242 S HN 0.247 nan 8.310 nan 0.000 0.439 243 K N 0.973 121.335 120.400 -0.064 0.000 2.211 243 K HA 0.081 4.402 4.320 0.001 0.000 0.203 243 K C 1.907 178.476 176.600 -0.052 0.000 1.050 243 K CA 0.647 56.901 56.287 -0.056 0.000 0.945 243 K CB -0.671 31.821 32.500 -0.013 0.000 0.732 243 K HN 0.425 nan 8.250 nan 0.000 0.451 244 L N 0.422 121.618 121.223 -0.045 0.000 2.456 244 L HA -0.015 4.325 4.340 0.001 0.000 0.224 244 L C 0.165 177.010 176.870 -0.042 0.000 1.148 244 L CA 0.290 55.114 54.840 -0.026 0.000 0.825 244 L CB -0.315 41.727 42.059 -0.029 0.000 0.937 244 L HN 0.184 nan 8.230 nan 0.000 0.450 245 R N 0.542 121.003 120.500 -0.065 0.000 3.188 245 R HA -0.169 4.172 4.340 0.001 0.000 0.247 245 R C -0.564 175.708 176.300 -0.048 0.000 0.918 245 R CA 0.102 56.160 56.100 -0.071 0.000 0.629 245 R CB -1.970 28.270 30.300 -0.100 0.000 1.087 245 R HN 0.292 nan 8.270 nan 0.000 0.462 246 L N 1.516 122.714 121.223 -0.041 0.000 2.397 246 L HA 0.175 4.516 4.340 0.001 0.000 0.271 246 L C 1.038 177.893 176.870 -0.025 0.000 1.148 246 L CA 0.220 55.043 54.840 -0.029 0.000 0.825 246 L CB 0.840 42.882 42.059 -0.030 0.000 1.117 246 L HN 0.361 nan 8.230 nan 0.000 0.456 247 Q N 0.450 120.240 119.800 -0.016 0.000 2.501 247 Q HA 0.407 4.747 4.340 0.001 0.000 0.288 247 Q C -1.483 174.514 176.000 -0.005 0.000 1.051 247 Q CA -1.091 54.705 55.803 -0.012 0.000 0.788 247 Q CB 2.013 30.744 28.738 -0.012 0.000 1.469 247 Q HN 0.349 nan 8.270 nan 0.000 0.416 248 D N 0.322 120.720 120.400 -0.003 0.000 2.378 248 D HA 0.021 4.661 4.640 0.001 0.000 0.238 248 D C -0.051 176.253 176.300 0.008 0.000 1.180 248 D CA 1.055 55.057 54.000 0.002 0.000 0.895 248 D CB 0.417 41.218 40.800 0.002 0.000 1.192 248 D HN 0.675 nan 8.370 nan 0.000 0.438 249 D N -0.444 119.963 120.400 0.012 0.000 2.911 249 D HA -0.197 4.444 4.640 0.001 0.000 0.199 249 D C 0.081 176.398 176.300 0.029 0.000 1.041 249 D CA 0.501 54.513 54.000 0.021 0.000 1.013 249 D CB -1.223 39.588 40.800 0.019 0.000 1.093 249 D HN 0.329 nan 8.370 nan 0.000 0.431 250 L N 0.609 121.847 121.223 0.025 0.000 2.456 250 L HA 0.427 4.768 4.340 0.001 0.000 0.257 250 L C 0.898 177.804 176.870 0.059 0.000 1.162 250 L CA -0.634 54.224 54.840 0.032 0.000 0.808 250 L CB 1.164 43.233 42.059 0.017 0.000 1.136 250 L HN -0.266 nan 8.230 nan 0.000 0.466 251 V N 2.612 122.571 119.914 0.075 0.000 2.394 251 V HA 0.369 4.490 4.120 0.001 0.000 0.282 251 V C -0.007 176.156 176.094 0.114 0.000 1.031 251 V CA -0.287 62.105 62.300 0.154 0.000 0.881 251 V CB 1.495 33.447 31.823 0.214 0.000 0.982 251 V HN 0.674 nan 8.190 nan 0.000 0.451 252 M N 5.285 125.006 119.600 0.202 0.000 2.321 252 M HA 0.529 5.010 4.480 0.001 0.000 0.315 252 M C -1.883 174.690 176.300 0.456 0.000 1.052 252 M CA -0.448 54.970 55.300 0.196 0.000 0.936 252 M CB 1.731 34.414 32.600 0.138 0.000 1.639 252 M HN 0.593 nan 8.290 nan 0.000 0.433 253 W N 2.961 124.373 121.300 0.188 0.000 2.390 253 W HA 0.359 5.020 4.660 0.002 0.000 0.312 253 W C -0.479 176.143 176.519 0.172 0.000 1.123 253 W CA -0.623 56.836 57.345 0.190 0.000 1.202 253 W CB 0.704 30.238 29.460 0.124 0.000 1.251 253 W HN 0.517 nan 8.180 nan 0.000 0.511 254 D N 3.551 124.179 120.400 0.380 0.000 2.472 254 D HA 0.313 4.953 4.640 0.001 0.000 0.234 254 D C -0.663 175.764 176.300 0.212 0.000 1.088 254 D CA -0.289 53.899 54.000 0.313 0.000 0.882 254 D CB 0.149 41.116 40.800 0.278 0.000 1.037 254 D HN 0.225 nan 8.370 nan 0.000 0.520 255 I N 2.621 123.281 120.570 0.149 0.000 2.337 255 I HA 0.348 4.519 4.170 0.001 0.000 0.291 255 I C 1.268 177.402 176.117 0.029 0.000 1.046 255 I CA -0.219 61.125 61.300 0.074 0.000 1.324 255 I CB 1.235 39.270 38.000 0.059 0.000 1.409 255 I HN 0.654 nan 8.210 nan 0.000 0.494 256 G N 4.666 113.508 108.800 0.070 0.000 2.401 256 G HA2 -0.185 3.775 3.960 0.001 0.000 0.283 256 G HA3 -0.185 3.775 3.960 0.001 0.000 0.283 256 G C 0.783 175.740 174.900 0.096 0.000 1.117 256 G CA 0.034 45.183 45.100 0.082 0.000 1.051 256 G HN 0.908 nan 8.290 nan 0.000 0.510 257 A N -0.341 122.552 122.820 0.122 0.000 2.015 257 A HA 0.443 4.764 4.320 0.001 0.000 0.219 257 A C 3.084 180.720 177.584 0.086 0.000 1.163 257 A CA 2.345 54.459 52.037 0.129 0.000 0.646 257 A CB -0.501 18.576 19.000 0.129 0.000 0.806 257 A HN 2.783 nan 8.150 nan 0.000 0.448 258 G N -1.284 107.565 108.800 0.083 0.000 2.889 258 G HA2 -0.354 3.606 3.960 0.001 0.000 0.308 258 G HA3 -0.354 3.606 3.960 0.001 0.000 0.308 258 G C 1.141 176.036 174.900 -0.008 0.000 1.248 258 G CA 0.808 45.875 45.100 -0.054 0.000 0.982 258 G HN 0.910 nan 8.290 nan 0.000 0.571 259 S N 1.483 117.142 115.700 -0.068 0.000 2.540 259 S HA 0.505 4.976 4.470 0.001 0.000 0.218 259 S C 1.499 176.113 174.600 0.024 0.000 0.977 259 S CA 1.456 59.652 58.200 -0.006 0.000 0.918 259 S CB 0.398 63.508 63.200 -0.150 0.000 0.806 259 S HN 2.392 nan 8.310 nan 0.000 0.496 260 A N 1.446 124.266 122.820 -0.001 0.000 2.887 260 A HA -0.240 4.081 4.320 0.001 0.000 0.257 260 A C 1.783 179.325 177.584 -0.071 0.000 1.372 260 A CA 1.065 53.113 52.037 0.018 0.000 0.879 260 A CB -2.695 16.360 19.000 0.091 0.000 1.082 260 A HN 0.852 nan 8.150 nan 0.000 0.703 261 S N -1.292 114.230 115.700 -0.296 0.000 2.382 261 S HA -0.111 4.360 4.470 0.001 0.000 0.228 261 S C 1.720 176.131 174.600 -0.314 0.000 1.027 261 S CA 1.608 59.466 58.200 -0.570 0.000 0.991 261 S CB -0.659 61.795 63.200 -1.243 0.000 0.823 261 S HN 1.126 nan 8.310 nan 0.000 0.469 262 V N 1.881 121.646 119.914 -0.248 0.000 2.270 262 V HA -0.130 3.990 4.120 0.001 0.000 0.245 262 V C 2.943 178.958 176.094 -0.132 0.000 1.043 262 V CA 2.069 64.224 62.300 -0.242 0.000 1.014 262 V CB -1.345 30.259 31.823 -0.364 0.000 0.645 262 V HN 0.544 nan 8.190 nan 0.000 0.447 263 S N -0.216 115.456 115.700 -0.047 0.000 2.374 263 S HA -0.171 4.300 4.470 0.001 0.000 0.227 263 S C 1.866 176.459 174.600 -0.012 0.000 1.037 263 S CA 1.860 60.061 58.200 0.003 0.000 1.024 263 S CB -0.376 62.852 63.200 0.046 0.000 0.861 263 S HN 0.486 nan 8.310 nan 0.000 0.456 264 I N 1.079 121.641 120.570 -0.014 0.000 2.202 264 I HA -0.151 4.019 4.170 0.001 0.000 0.242 264 I C 2.478 178.573 176.117 -0.036 0.000 1.091 264 I CA 1.212 62.513 61.300 0.001 0.000 1.368 264 I CB -0.301 37.723 38.000 0.039 0.000 1.058 264 I HN 0.308 nan 8.210 nan 0.000 0.410 265 E N 0.845 121.004 120.200 -0.068 0.000 2.150 265 E HA -0.172 4.179 4.350 0.001 0.000 0.193 265 E C 2.322 178.887 176.600 -0.058 0.000 0.985 265 E CA 1.064 57.422 56.400 -0.069 0.000 0.814 265 E CB -0.144 29.504 29.700 -0.087 0.000 0.752 265 E HN 0.488 nan 8.360 nan 0.000 0.466 266 A N 1.596 124.377 122.820 -0.065 0.000 1.908 266 A HA -0.245 4.075 4.320 0.001 0.000 0.218 266 A C 2.345 179.913 177.584 -0.026 0.000 1.181 266 A CA 2.084 54.092 52.037 -0.048 0.000 0.627 266 A CB -0.702 18.272 19.000 -0.043 0.000 0.818 266 A HN 0.346 nan 8.150 nan 0.000 0.445 267 S N 0.188 115.876 115.700 -0.020 0.000 2.402 267 S HA -0.166 4.305 4.470 0.001 0.000 0.229 267 S C 1.650 176.248 174.600 -0.004 0.000 1.021 267 S CA 1.348 59.541 58.200 -0.011 0.000 0.974 267 S CB -0.614 62.583 63.200 -0.006 0.000 0.800 267 S HN 0.550 nan 8.310 nan 0.000 0.484 268 N N 1.884 120.581 118.700 -0.004 0.000 2.244 268 N HA 0.118 4.858 4.740 0.001 0.000 0.183 268 N C 1.597 177.105 175.510 -0.002 0.000 1.016 268 N CA 1.149 54.201 53.050 0.003 0.000 0.866 268 N CB -0.533 37.956 38.487 0.003 0.000 0.980 268 N HN 0.465 nan 8.380 nan 0.000 0.430 269 L N -0.559 120.657 121.223 -0.013 0.000 2.341 269 L HA 0.173 4.514 4.340 0.001 0.000 0.214 269 L C 0.514 177.378 176.870 -0.011 0.000 1.115 269 L CA 0.550 55.381 54.840 -0.015 0.000 0.820 269 L CB 0.005 42.048 42.059 -0.026 0.000 0.944 269 L HN 0.011 nan 8.230 nan 0.000 0.452 270 M N -0.096 119.499 119.600 -0.009 0.000 2.488 270 M HA 0.235 4.716 4.480 0.001 0.000 0.204 270 M C -1.949 174.350 176.300 -0.003 0.000 0.969 270 M CA -1.415 53.882 55.300 -0.004 0.000 0.720 270 M CB 1.359 33.957 32.600 -0.003 0.000 1.427 270 M HN -0.236 nan 8.290 nan 0.000 0.427 271 P HA -0.083 nan 4.420 nan 0.000 0.218 271 P C 0.539 177.840 177.300 0.003 0.000 1.149 271 P CA 1.376 64.478 63.100 0.004 0.000 0.817 271 P CB 0.168 31.872 31.700 0.007 0.000 0.785 272 N N -1.116 117.587 118.700 0.004 0.000 2.236 272 N HA 0.089 4.830 4.740 0.001 0.000 0.196 272 N C 1.090 176.606 175.510 0.009 0.000 1.114 272 N CA 0.194 53.248 53.050 0.008 0.000 0.859 272 N CB 0.389 38.883 38.487 0.011 0.000 0.982 272 N HN 0.102 nan 8.380 nan 0.000 0.493 273 G N 0.516 109.319 108.800 0.005 0.000 2.616 273 G HA2 0.381 4.342 3.960 0.001 0.000 0.268 273 G HA3 0.381 4.342 3.960 0.001 0.000 0.268 273 G C -0.194 174.699 174.900 -0.010 0.000 1.213 273 G CA -0.413 44.693 45.100 0.009 0.000 0.926 273 G HN 0.110 nan 8.290 nan 0.000 0.523 274 R N -0.580 119.919 120.500 -0.003 0.000 2.439 274 R HA 0.439 4.780 4.340 0.001 0.000 0.310 274 R C -1.225 174.973 176.300 -0.170 0.000 0.955 274 R CA -0.564 55.469 56.100 -0.110 0.000 0.853 274 R CB 1.841 32.130 30.300 -0.018 0.000 1.171 274 R HN 0.311 nan 8.270 nan 0.000 0.449 275 I N 3.246 123.611 120.570 -0.342 0.000 2.433 275 I HA 0.370 4.540 4.170 0.001 0.000 0.292 275 I C -0.838 175.015 176.117 -0.440 0.000 1.001 275 I CA -0.358 60.822 61.300 -0.200 0.000 1.119 275 I CB 1.240 39.205 38.000 -0.059 0.000 1.289 275 I HN 0.394 nan 8.210 nan 0.000 0.438 276 F N 5.003 125.055 119.950 0.169 0.000 2.427 276 F HA 0.693 5.221 4.527 0.001 0.000 0.348 276 F C 0.275 176.134 175.800 0.097 0.000 1.125 276 F CA -0.741 57.326 58.000 0.112 0.000 0.989 276 F CB 1.653 40.701 39.000 0.080 0.000 1.165 276 F HN 0.431 nan 8.300 nan 0.000 0.442 277 A N 5.002 127.937 122.820 0.192 0.000 2.273 277 A HA 0.738 5.059 4.320 0.001 0.000 0.320 277 A C -1.025 176.632 177.584 0.121 0.000 1.358 277 A CA -0.497 51.630 52.037 0.150 0.000 0.910 277 A CB 0.136 19.206 19.000 0.116 0.000 1.159 277 A HN 0.679 nan 8.150 nan 0.000 0.526 278 L N 2.054 123.338 121.223 0.102 0.000 2.275 278 L HA 0.664 5.005 4.340 0.001 0.000 0.288 278 L C 0.057 176.978 176.870 0.086 0.000 1.046 278 L CA 0.123 55.001 54.840 0.064 0.000 0.805 278 L CB 1.499 43.563 42.059 0.007 0.000 1.193 278 L HN 0.775 nan 8.230 nan 0.000 0.426 279 E N 1.673 121.923 120.200 0.083 0.000 2.304 279 E HA 0.346 4.697 4.350 0.001 0.000 0.277 279 E C 0.047 176.681 176.600 0.057 0.000 0.898 279 E CA -0.611 55.848 56.400 0.099 0.000 0.764 279 E CB 1.228 31.010 29.700 0.137 0.000 1.216 279 E HN 0.485 nan 8.360 nan 0.000 0.419 280 R N 3.248 123.764 120.500 0.027 0.000 2.156 280 R HA 0.215 4.555 4.340 0.001 0.000 0.207 280 R C 0.324 176.544 176.300 -0.133 0.000 1.040 280 R CA -0.104 55.959 56.100 -0.062 0.000 1.013 280 R CB -0.045 30.151 30.300 -0.173 0.000 0.931 280 R HN 0.276 nan 8.270 nan 0.000 0.465 281 N N 2.174 120.779 118.700 -0.158 0.000 2.430 281 N HA 0.083 4.824 4.740 0.001 0.000 0.265 281 N C -1.917 173.442 175.510 -0.251 0.000 1.100 281 N CA -1.877 50.980 53.050 -0.321 0.000 0.961 281 N CB 1.707 39.763 38.487 -0.719 0.000 1.075 281 N HN -0.079 nan 8.380 nan 0.000 0.478 282 P HA -0.172 nan 4.420 nan 0.000 0.216 282 P C 1.165 178.334 177.300 -0.219 0.000 1.150 282 P CA 1.214 64.209 63.100 -0.175 0.000 0.843 282 P CB 0.327 31.934 31.700 -0.155 0.000 0.787 283 Q N -1.599 118.013 119.800 -0.313 0.000 2.119 283 Q HA -0.181 4.160 4.340 0.001 0.000 0.201 283 Q C 1.615 177.317 176.000 -0.496 0.000 0.972 283 Q CA 1.311 56.875 55.803 -0.398 0.000 0.847 283 Q CB -0.298 28.240 28.738 -0.335 0.000 0.903 283 Q HN 0.212 nan 8.270 nan 0.000 0.433 284 Y N 0.406 120.525 120.300 -0.302 0.000 2.373 284 Y HA -0.083 4.468 4.550 0.001 0.000 0.293 284 Y C 2.026 177.901 175.900 -0.042 0.000 1.129 284 Y CA 0.348 58.400 58.100 -0.080 0.000 1.226 284 Y CB -0.569 37.952 38.460 0.102 0.000 1.000 284 Y HN 0.120 nan 8.280 nan 0.000 0.549 285 L N -0.753 120.500 121.223 0.049 0.000 2.083 285 L HA -0.153 4.188 4.340 0.001 0.000 0.209 285 L C 2.648 179.531 176.870 0.021 0.000 1.083 285 L CA 1.444 56.307 54.840 0.038 0.000 0.752 285 L CB -1.017 41.038 42.059 -0.006 0.000 0.899 285 L HN 0.264 nan 8.230 nan 0.000 0.433 286 G N -0.498 108.256 108.800 -0.077 0.000 2.402 286 G HA2 -0.239 3.722 3.960 0.001 0.000 0.216 286 G HA3 -0.239 3.722 3.960 0.001 0.000 0.216 286 G C 1.313 176.254 174.900 0.067 0.000 1.162 286 G CA 0.299 45.363 45.100 -0.060 0.000 0.777 286 G HN 0.135 nan 8.290 nan 0.000 0.539 287 F N 1.157 121.170 119.950 0.105 0.000 2.095 287 F HA -0.001 4.526 4.527 0.001 0.000 0.298 287 F C 2.662 178.528 175.800 0.110 0.000 1.104 287 F CA 0.272 58.336 58.000 0.107 0.000 1.232 287 F CB -0.910 38.156 39.000 0.109 0.000 0.987 287 F HN 0.079 nan 8.300 nan 0.000 0.475 288 I N -0.461 120.292 120.570 0.305 0.000 2.099 288 I HA -0.335 3.836 4.170 0.001 0.000 0.239 288 I C 2.681 178.897 176.117 0.165 0.000 1.066 288 I CA 1.479 62.907 61.300 0.213 0.000 1.324 288 I CB -0.558 37.543 38.000 0.168 0.000 1.037 288 I HN 0.017 nan 8.210 nan 0.000 0.401 289 R N 0.861 121.435 120.500 0.124 0.000 2.133 289 R HA -0.269 4.072 4.340 0.001 0.000 0.245 289 R C 1.954 178.307 176.300 0.089 0.000 1.137 289 R CA 2.558 58.711 56.100 0.088 0.000 0.947 289 R CB -0.306 30.030 30.300 0.061 0.000 0.865 289 R HN 0.360 nan 8.270 nan 0.000 0.437 290 D N -0.358 120.108 120.400 0.110 0.000 2.117 290 D HA -0.123 4.518 4.640 0.001 0.000 0.197 290 D C 1.604 177.947 176.300 0.071 0.000 0.987 290 D CA 1.051 55.103 54.000 0.086 0.000 0.829 290 D CB -0.407 40.465 40.800 0.120 0.000 0.961 290 D HN 0.268 nan 8.370 nan 0.000 0.460 291 N N 0.353 119.148 118.700 0.158 0.000 2.142 291 N HA -0.058 4.683 4.740 0.001 0.000 0.186 291 N C 2.093 177.744 175.510 0.235 0.000 1.023 291 N CA 0.379 53.571 53.050 0.238 0.000 0.852 291 N CB -0.357 38.377 38.487 0.412 0.000 0.998 291 N HN 0.239 nan 8.380 nan 0.000 0.424 292 L N 1.077 122.407 121.223 0.178 0.000 2.042 292 L HA -0.172 4.169 4.340 0.001 0.000 0.210 292 L C 2.497 179.417 176.870 0.084 0.000 1.076 292 L CA 1.269 56.192 54.840 0.138 0.000 0.749 292 L CB -0.380 41.738 42.059 0.099 0.000 0.893 292 L HN 0.207 nan 8.230 nan 0.000 0.432 293 K N 0.844 121.269 120.400 0.041 0.000 2.025 293 K HA -0.232 4.089 4.320 0.001 0.000 0.207 293 K C 2.261 178.824 176.600 -0.061 0.000 1.049 293 K CA 1.473 57.760 56.287 -0.000 0.000 0.933 293 K CB -0.013 32.485 32.500 -0.003 0.000 0.714 293 K HN 0.055 nan 8.250 nan 0.000 0.438 294 K N -0.498 119.804 120.400 -0.163 0.000 2.057 294 K HA -0.135 4.186 4.320 0.001 0.000 0.207 294 K C 1.149 177.456 176.600 -0.489 0.000 1.049 294 K CA 1.548 57.590 56.287 -0.408 0.000 0.931 294 K CB -0.043 32.020 32.500 -0.728 0.000 0.714 294 K HN 0.136 nan 8.250 nan 0.000 0.440 295 F N 0.405 120.297 119.950 -0.096 0.000 2.727 295 F HA 0.158 4.686 4.527 0.001 0.000 0.302 295 F C 0.044 175.833 175.800 -0.017 0.000 1.097 295 F CA -0.270 57.662 58.000 -0.114 0.000 1.330 295 F CB 0.606 39.481 39.000 -0.209 0.000 1.084 295 F HN -0.271 nan 8.300 nan 0.000 0.578 296 V N 0.520 120.499 119.914 0.108 0.000 5.949 296 V HA -0.291 3.830 4.120 0.001 0.000 0.287 296 V C 0.545 176.691 176.094 0.087 0.000 0.603 296 V CA 0.358 62.706 62.300 0.080 0.000 0.608 296 V CB -2.551 29.312 31.823 0.068 0.000 0.259 296 V HN 0.394 nan 8.190 nan 0.000 0.742 297 A N 2.369 125.245 122.820 0.094 0.000 3.094 297 A HA 0.520 4.841 4.320 0.001 0.000 0.288 297 A C 1.405 179.011 177.584 0.036 0.000 1.519 297 A CA -0.437 51.641 52.037 0.069 0.000 1.227 297 A CB -0.032 19.020 19.000 0.086 0.000 1.175 297 A HN 0.526 nan 8.150 nan 0.000 0.568 298 R N 1.253 121.768 120.500 0.024 0.000 2.189 298 R HA -0.082 4.259 4.340 0.001 0.000 0.218 298 R C 0.639 176.930 176.300 -0.015 0.000 1.074 298 R CA 1.138 57.244 56.100 0.010 0.000 0.991 298 R CB -0.187 30.121 30.300 0.013 0.000 0.883 298 R HN 0.822 nan 8.270 nan 0.000 0.457 299 N N 0.568 119.252 118.700 -0.028 0.000 2.383 299 N HA -0.012 4.729 4.740 0.001 0.000 0.192 299 N C -0.081 175.349 175.510 -0.134 0.000 1.141 299 N CA 0.039 53.047 53.050 -0.070 0.000 0.851 299 N CB 0.228 38.684 38.487 -0.052 0.000 0.976 299 N HN -0.140 nan 8.380 nan 0.000 0.465 300 V N 1.161 121.019 119.914 -0.094 0.000 2.383 300 V HA 0.251 4.372 4.120 0.001 0.000 0.275 300 V C 0.115 176.146 176.094 -0.105 0.000 1.036 300 V CA -0.465 61.766 62.300 -0.114 0.000 0.889 300 V CB 1.249 33.057 31.823 -0.026 0.000 0.985 300 V HN 0.091 nan 8.190 nan 0.000 0.459 301 T N 6.443 120.890 114.554 -0.179 0.000 2.743 301 T HA 0.417 4.768 4.350 0.001 0.000 0.292 301 T C -0.327 174.409 174.700 0.061 0.000 0.972 301 T CA -0.248 61.828 62.100 -0.039 0.000 0.967 301 T CB 0.996 69.871 68.868 0.012 0.000 0.926 301 T HN 0.452 nan 8.240 nan 0.000 0.459 302 L N 6.288 127.553 121.223 0.069 0.000 2.361 302 L HA 0.475 4.816 4.340 0.001 0.000 0.278 302 L C -0.765 176.158 176.870 0.090 0.000 1.113 302 L CA 0.087 54.977 54.840 0.083 0.000 0.849 302 L CB 0.272 42.374 42.059 0.072 0.000 1.155 302 L HN 0.389 nan 8.230 nan 0.000 0.452 303 V N 5.450 125.419 119.914 0.091 0.000 2.409 303 V HA 0.343 4.464 4.120 0.001 0.000 0.291 303 V C -0.016 176.103 176.094 0.041 0.000 1.020 303 V CA -0.728 61.610 62.300 0.064 0.000 0.848 303 V CB 1.389 33.242 31.823 0.050 0.000 0.990 303 V HN 0.792 nan 8.190 nan 0.000 0.430 304 E N 3.851 124.068 120.200 0.028 0.000 2.052 304 E HA 0.642 4.993 4.350 0.001 0.000 0.283 304 E C -0.354 176.256 176.600 0.018 0.000 1.071 304 E CA -0.108 56.305 56.400 0.022 0.000 0.851 304 E CB 0.794 30.502 29.700 0.012 0.000 1.066 304 E HN 0.910 nan 8.360 nan 0.000 0.396 305 A N 4.272 127.112 122.820 0.033 0.000 2.608 305 A HA 0.423 4.744 4.320 0.001 0.000 0.292 305 A C -1.892 175.775 177.584 0.138 0.000 1.066 305 A CA -0.754 51.315 52.037 0.052 0.000 0.676 305 A CB 1.098 20.096 19.000 -0.004 0.000 1.277 305 A HN 0.538 nan 8.150 nan 0.000 0.413 306 F N 2.486 122.410 119.950 -0.044 0.000 2.319 306 F HA 0.637 5.165 4.527 0.001 0.000 0.356 306 F C 0.621 176.393 175.800 -0.047 0.000 1.100 306 F CA -1.266 56.712 58.000 -0.037 0.000 1.220 306 F CB 0.119 39.100 39.000 -0.033 0.000 1.506 306 F HN 0.890 nan 8.300 nan 0.000 0.512 307 A N 7.022 129.888 122.820 0.076 0.000 2.561 307 A HA 0.251 4.571 4.320 0.001 0.000 0.234 307 A C -1.485 175.966 177.584 -0.222 0.000 1.055 307 A CA -0.641 51.345 52.037 -0.085 0.000 0.756 307 A CB -0.359 18.616 19.000 -0.042 0.000 0.986 307 A HN 0.582 nan 8.150 nan 0.000 0.505 308 P HA -0.017 nan 4.420 nan 0.000 0.242 308 P C 0.042 177.248 177.300 -0.155 0.000 1.197 308 P CA 0.464 63.473 63.100 -0.152 0.000 0.765 308 P CB 0.047 31.672 31.700 -0.125 0.000 0.936 309 E N 0.152 120.254 120.200 -0.163 0.000 2.392 309 E HA 0.281 4.632 4.350 0.001 0.000 0.264 309 E C 1.128 177.657 176.600 -0.119 0.000 1.024 309 E CA 0.527 56.855 56.400 -0.120 0.000 0.903 309 E CB -0.188 29.460 29.700 -0.087 0.000 0.963 309 E HN 0.152 nan 8.360 nan 0.000 0.432 310 G N 2.303 111.029 108.800 -0.125 0.000 2.176 310 G HA2 -0.298 3.663 3.960 0.001 0.000 0.253 310 G HA3 -0.298 3.663 3.960 0.001 0.000 0.253 310 G C 0.720 175.460 174.900 -0.267 0.000 0.979 310 G CA 0.290 45.299 45.100 -0.152 0.000 0.641 310 G HN 0.500 nan 8.290 nan 0.000 0.530 311 L N 0.272 121.307 121.223 -0.313 0.000 2.341 311 L HA 0.128 4.469 4.340 0.001 0.000 0.214 311 L C 2.267 178.940 176.870 -0.329 0.000 1.115 311 L CA 0.949 55.476 54.840 -0.522 0.000 0.820 311 L CB -0.293 41.459 42.059 -0.512 0.000 0.944 311 L HN 0.081 nan 8.230 nan 0.000 0.452 312 D N 0.533 120.824 120.400 -0.181 0.000 2.144 312 D HA -0.169 4.471 4.640 0.001 0.000 0.200 312 D C 1.351 177.596 176.300 -0.092 0.000 0.978 312 D CA 1.282 55.226 54.000 -0.092 0.000 0.833 312 D CB -0.040 40.720 40.800 -0.066 0.000 0.961 312 D HN 0.287 nan 8.370 nan 0.000 0.470 313 D N -0.002 120.320 120.400 -0.131 0.000 2.347 313 D HA 0.054 4.695 4.640 0.001 0.000 0.215 313 D C 0.593 176.786 176.300 -0.177 0.000 0.976 313 D CA 0.124 54.052 54.000 -0.120 0.000 0.884 313 D CB 0.169 40.906 40.800 -0.104 0.000 0.915 313 D HN 0.201 nan 8.370 nan 0.000 0.526 314 L N 1.710 122.771 121.223 -0.269 0.000 2.418 314 L HA 0.294 4.635 4.340 0.001 0.000 0.265 314 L C -1.862 174.940 176.870 -0.113 0.000 1.143 314 L CA -1.890 52.708 54.840 -0.402 0.000 0.809 314 L CB 0.121 41.797 42.059 -0.639 0.000 1.124 314 L HN -0.160 nan 8.230 nan 0.000 0.456 315 P HA 0.073 nan 4.420 nan 0.000 0.272 315 P C -1.146 176.284 177.300 0.218 0.000 1.230 315 P CA -0.516 62.626 63.100 0.069 0.000 0.788 315 P CB 0.387 32.138 31.700 0.085 0.000 0.949 316 D N 2.459 122.929 120.400 0.117 0.000 2.525 316 D HA 0.073 4.714 4.640 0.001 0.000 0.235 316 D C -1.923 174.278 176.300 -0.165 0.000 1.137 316 D CA -0.277 53.721 54.000 -0.004 0.000 0.868 316 D CB -0.615 40.173 40.800 -0.020 0.000 1.180 316 D HN 0.291 nan 8.370 nan 0.000 0.465 317 P HA 0.238 nan 4.420 nan 0.000 0.292 317 P C -0.217 176.887 177.300 -0.326 0.000 1.283 317 P CA -0.488 62.237 63.100 -0.625 0.000 0.835 317 P CB 1.555 32.372 31.700 -1.472 0.000 1.017 318 D N 1.433 121.728 120.400 -0.176 0.000 2.271 318 D HA 0.028 4.668 4.640 0.001 0.000 0.206 318 D C 0.287 176.537 176.300 -0.084 0.000 0.967 318 D CA 1.062 55.007 54.000 -0.093 0.000 0.867 318 D CB 0.511 41.290 40.800 -0.035 0.000 0.960 318 D HN 0.249 nan 8.370 nan 0.000 0.509 319 R N 0.499 120.938 120.500 -0.101 0.000 2.533 319 R HA 0.488 4.829 4.340 0.001 0.000 0.288 319 R C -1.076 175.208 176.300 -0.028 0.000 1.039 319 R CA -0.651 55.429 56.100 -0.033 0.000 0.909 319 R CB 2.349 32.656 30.300 0.013 0.000 1.195 319 R HN -0.222 nan 8.270 nan 0.000 0.438 320 V N 4.045 123.969 119.914 0.017 0.000 2.531 320 V HA 0.452 4.573 4.120 0.001 0.000 0.301 320 V C -0.914 175.295 176.094 0.190 0.000 1.034 320 V CA -0.907 61.455 62.300 0.104 0.000 0.865 320 V CB 2.021 33.872 31.823 0.048 0.000 0.995 320 V HN 0.606 nan 8.190 nan 0.000 0.424 321 F N 6.313 126.317 119.950 0.089 0.000 2.427 321 F HA 0.689 5.217 4.527 0.001 0.000 0.346 321 F C -0.264 175.589 175.800 0.088 0.000 1.120 321 F CA -1.070 56.971 58.000 0.067 0.000 1.033 321 F CB 1.136 40.166 39.000 0.049 0.000 1.126 321 F HN 0.371 nan 8.300 nan 0.000 0.462 322 I N 6.471 126.632 120.570 -0.682 0.000 2.337 322 I HA 0.279 4.450 4.170 0.001 0.000 0.285 322 I C 0.970 176.493 176.117 -0.990 0.000 1.041 322 I CA -0.182 60.769 61.300 -0.581 0.000 1.199 322 I CB 1.299 39.153 38.000 -0.244 0.000 1.370 322 I HN 0.888 nan 8.210 nan 0.000 0.470 323 G N 4.150 112.438 108.800 -0.854 0.000 2.796 323 G HA2 0.398 4.359 3.960 0.001 0.000 0.210 323 G HA3 0.398 4.359 3.960 0.001 0.000 0.210 323 G C 0.566 175.375 174.900 -0.152 0.000 1.146 323 G CA 0.179 44.985 45.100 -0.490 0.000 0.779 323 G HN 0.686 nan 8.290 nan 0.000 0.535 324 G N -1.020 107.717 108.800 -0.105 0.000 2.761 324 G HA2 0.419 4.380 3.960 0.001 0.000 0.296 324 G HA3 0.419 4.380 3.960 0.001 0.000 0.296 324 G C -0.185 174.731 174.900 0.027 0.000 1.416 324 G CA 0.062 45.161 45.100 -0.003 0.000 1.105 324 G HN -0.047 nan 8.290 nan 0.000 0.565 325 S N 0.135 115.868 115.700 0.055 0.000 2.505 325 S HA 0.320 4.791 4.470 0.001 0.000 0.216 325 S C 1.808 176.513 174.600 0.175 0.000 1.018 325 S CA 0.767 59.018 58.200 0.086 0.000 0.911 325 S CB 0.423 63.660 63.200 0.063 0.000 0.818 325 S HN 2.195 nan 8.310 nan 0.000 0.497 326 G N 1.503 110.410 108.800 0.178 0.000 2.356 326 G HA2 -0.097 3.864 3.960 0.001 0.000 0.296 326 G HA3 -0.097 3.864 3.960 0.001 0.000 0.296 326 G C 0.979 176.050 174.900 0.286 0.000 1.022 326 G CA 0.363 45.605 45.100 0.238 0.000 0.961 326 G HN 1.317 nan 8.290 nan 0.000 0.510 327 G N -1.829 107.072 108.800 0.168 0.000 2.162 327 G HA2 -0.198 3.763 3.960 0.001 0.000 0.260 327 G HA3 -0.198 3.763 3.960 0.001 0.000 0.260 327 G C 0.710 175.666 174.900 0.093 0.000 0.976 327 G CA 1.034 46.213 45.100 0.132 0.000 0.655 327 G HN 0.994 nan 8.290 nan 0.000 0.533 328 M N 0.114 119.758 119.600 0.074 0.000 2.869 328 M HA 0.416 4.897 4.480 0.001 0.000 0.353 328 M C 1.696 177.987 176.300 -0.016 0.000 1.224 328 M CA -0.480 54.804 55.300 -0.028 0.000 0.917 328 M CB -0.001 32.498 32.600 -0.169 0.000 1.322 328 M HN 0.206 nan 8.290 nan 0.000 0.516 329 L N 1.414 122.665 121.223 0.046 0.000 1.994 329 L HA -0.118 4.223 4.340 0.001 0.000 0.208 329 L C 2.178 179.067 176.870 0.032 0.000 1.071 329 L CA 2.253 57.147 54.840 0.089 0.000 0.745 329 L CB -0.415 41.760 42.059 0.193 0.000 0.892 329 L HN 0.452 nan 8.230 nan 0.000 0.431 330 E N -0.777 119.354 120.200 -0.115 0.000 2.077 330 E HA -0.267 4.084 4.350 0.001 0.000 0.193 330 E C 1.944 178.371 176.600 -0.289 0.000 0.989 330 E CA 1.492 57.564 56.400 -0.546 0.000 0.800 330 E CB 0.047 29.215 29.700 -0.885 0.000 0.746 330 E HN 0.591 nan 8.360 nan 0.000 0.452 331 E N 0.351 120.439 120.200 -0.187 0.000 2.106 331 E HA -0.134 4.217 4.350 0.001 0.000 0.192 331 E C 1.970 178.508 176.600 -0.104 0.000 0.984 331 E CA 0.879 57.194 56.400 -0.141 0.000 0.806 331 E CB -0.034 29.581 29.700 -0.142 0.000 0.750 331 E HN 0.340 nan 8.360 nan 0.000 0.458 332 I N 0.326 120.848 120.570 -0.082 0.000 2.202 332 I HA -0.231 3.940 4.170 0.001 0.000 0.242 332 I C 2.107 178.209 176.117 -0.025 0.000 1.091 332 I CA 0.953 62.230 61.300 -0.038 0.000 1.368 332 I CB -0.138 37.853 38.000 -0.015 0.000 1.058 332 I HN 0.098 nan 8.210 nan 0.000 0.410 333 I N 0.622 121.163 120.570 -0.048 0.000 2.226 333 I HA -0.308 3.863 4.170 0.001 0.000 0.245 333 I C 2.018 178.028 176.117 -0.179 0.000 1.100 333 I CA 1.431 62.683 61.300 -0.081 0.000 1.374 333 I CB -0.442 37.553 38.000 -0.009 0.000 1.057 333 I HN 0.222 nan 8.210 nan 0.000 0.413 334 D N 1.076 121.371 120.400 -0.175 0.000 2.104 334 D HA -0.183 4.457 4.640 0.001 0.000 0.194 334 D C 2.241 178.495 176.300 -0.076 0.000 0.994 334 D CA 1.700 55.606 54.000 -0.157 0.000 0.830 334 D CB -0.250 40.515 40.800 -0.058 0.000 0.959 334 D HN 0.348 nan 8.370 nan 0.000 0.452 335 A N 0.270 123.071 122.820 -0.031 0.000 1.902 335 A HA -0.132 4.189 4.320 0.001 0.000 0.217 335 A C 2.487 180.135 177.584 0.105 0.000 1.181 335 A CA 1.270 53.326 52.037 0.032 0.000 0.623 335 A CB -0.796 18.219 19.000 0.025 0.000 0.818 335 A HN 0.149 nan 8.150 nan 0.000 0.443 336 V N 0.660 120.639 119.914 0.110 0.000 2.343 336 V HA -0.279 3.842 4.120 0.001 0.000 0.247 336 V C 2.360 178.459 176.094 0.008 0.000 1.051 336 V CA 2.561 64.928 62.300 0.111 0.000 1.036 336 V CB -0.835 31.031 31.823 0.072 0.000 0.654 336 V HN 0.792 nan 8.190 nan 0.000 0.451 337 D N -0.113 120.276 120.400 -0.018 0.000 2.123 337 D HA -0.216 4.425 4.640 0.001 0.000 0.196 337 D C 2.293 178.614 176.300 0.035 0.000 0.992 337 D CA 1.478 55.499 54.000 0.036 0.000 0.833 337 D CB -0.104 40.637 40.800 -0.099 0.000 0.954 337 D HN 0.310 nan 8.370 nan 0.000 0.455 338 R N -0.771 119.741 120.500 0.019 0.000 2.096 338 R HA 0.060 4.401 4.340 0.001 0.000 0.235 338 R C 2.170 178.486 176.300 0.027 0.000 1.127 338 R CA 1.024 57.142 56.100 0.030 0.000 0.968 338 R CB 0.059 30.379 30.300 0.034 0.000 0.861 338 R HN 0.132 nan 8.270 nan 0.000 0.440 339 R N 0.056 120.571 120.500 0.026 0.000 2.223 339 R HA 0.096 4.437 4.340 0.001 0.000 0.198 339 R C 0.320 176.562 176.300 -0.097 0.000 0.984 339 R CA -0.072 56.026 56.100 -0.003 0.000 1.018 339 R CB -0.413 29.932 30.300 0.074 0.000 0.945 339 R HN 0.088 nan 8.270 nan 0.000 0.479 340 L N 2.637 123.804 121.223 -0.094 0.000 2.513 340 L HA 0.033 4.374 4.340 0.001 0.000 0.272 340 L C 0.424 177.261 176.870 -0.055 0.000 1.187 340 L CA 0.533 55.305 54.840 -0.114 0.000 0.895 340 L CB 0.342 42.389 42.059 -0.020 0.000 1.147 340 L HN -0.129 nan 8.230 nan 0.000 0.483 341 K N 2.481 122.835 120.400 -0.077 0.000 2.230 341 K HA 0.079 4.400 4.320 0.001 0.000 0.253 341 K C 0.239 176.839 176.600 0.000 0.000 1.008 341 K CA -0.225 56.040 56.287 -0.036 0.000 0.910 341 K CB 0.676 33.150 32.500 -0.043 0.000 0.994 341 K HN 0.723 nan 8.250 nan 0.000 0.495 342 S N 1.352 117.056 115.700 0.007 0.000 2.558 342 S HA -0.047 4.424 4.470 0.001 0.000 0.288 342 S C -0.249 174.371 174.600 0.033 0.000 1.318 342 S CA 0.516 58.729 58.200 0.022 0.000 1.056 342 S CB -0.087 63.122 63.200 0.015 0.000 0.853 342 S HN 0.649 nan 8.310 nan 0.000 0.505 343 E N 0.405 120.640 120.200 0.058 0.000 2.971 343 E HA -0.180 4.171 4.350 0.001 0.000 0.278 343 E C 0.506 177.152 176.600 0.077 0.000 1.009 343 E CA 0.439 56.883 56.400 0.074 0.000 0.862 343 E CB -2.102 27.625 29.700 0.045 0.000 1.436 343 E HN 0.773 nan 8.360 nan 0.000 0.434 344 G N 0.129 108.982 108.800 0.087 0.000 2.636 344 G HA2 0.417 4.378 3.960 0.001 0.000 0.246 344 G HA3 0.417 4.378 3.960 0.001 0.000 0.246 344 G C -0.080 174.900 174.900 0.135 0.000 1.216 344 G CA -0.197 44.948 45.100 0.074 0.000 0.854 344 G HN 0.073 nan 8.290 nan 0.000 0.572 345 V N 1.410 121.376 119.914 0.087 0.000 2.638 345 V HA 0.402 4.523 4.120 0.001 0.000 0.306 345 V C -0.237 175.893 176.094 0.060 0.000 1.052 345 V CA -0.513 61.856 62.300 0.115 0.000 0.885 345 V CB 1.685 33.546 31.823 0.063 0.000 0.999 345 V HN 0.623 nan 8.190 nan 0.000 0.424 346 I N 4.385 124.979 120.570 0.041 0.000 2.377 346 I HA 0.640 4.811 4.170 0.001 0.000 0.293 346 I C -0.662 175.495 176.117 0.067 0.000 0.987 346 I CA -0.830 60.468 61.300 -0.004 0.000 1.185 346 I CB 2.004 39.910 38.000 -0.157 0.000 1.341 346 I HN 0.278 nan 8.210 nan 0.000 0.455 347 V N 6.948 126.942 119.914 0.133 0.000 2.656 347 V HA 0.530 4.651 4.120 0.001 0.000 0.307 347 V C -0.562 175.654 176.094 0.203 0.000 1.051 347 V CA -0.659 61.768 62.300 0.212 0.000 0.893 347 V CB 2.401 34.386 31.823 0.270 0.000 0.999 347 V HN 0.510 nan 8.190 nan 0.000 0.426 348 L N 4.041 125.346 121.223 0.136 0.000 2.408 348 L HA 0.613 4.953 4.340 0.001 0.000 0.268 348 L C -0.499 176.451 176.870 0.134 0.000 0.986 348 L CA -0.268 54.568 54.840 -0.006 0.000 0.820 348 L CB 2.113 44.151 42.059 -0.035 0.000 1.303 348 L HN 0.678 nan 8.230 nan 0.000 0.411 349 N N 3.520 122.290 118.700 0.115 0.000 2.424 349 N HA 0.656 5.397 4.740 0.001 0.000 0.271 349 N C -1.071 174.501 175.510 0.102 0.000 0.985 349 N CA -0.518 52.645 53.050 0.188 0.000 0.921 349 N CB 1.787 40.455 38.487 0.301 0.000 1.149 349 N HN 0.605 nan 8.380 nan 0.000 0.492 350 A N 2.001 124.904 122.820 0.139 0.000 2.342 350 A HA 0.428 4.748 4.320 0.001 0.000 0.323 350 A C 0.284 177.983 177.584 0.192 0.000 1.125 350 A CA -0.544 51.562 52.037 0.116 0.000 0.785 350 A CB 1.617 20.659 19.000 0.069 0.000 1.221 350 A HN 0.518 nan 8.150 nan 0.000 0.463 351 V N 1.955 121.951 119.914 0.137 0.000 3.604 351 V HA 0.145 4.266 4.120 0.001 0.000 0.277 351 V C 0.937 177.107 176.094 0.127 0.000 1.399 351 V CA 1.754 64.153 62.300 0.165 0.000 1.034 351 V CB 0.130 32.014 31.823 0.101 0.000 0.824 351 V HN 1.089 nan 8.190 nan 0.000 0.439 352 T N -2.714 111.877 114.554 0.061 0.000 2.943 352 T HA 0.385 4.736 4.350 0.001 0.000 0.284 352 T C 0.730 175.399 174.700 -0.051 0.000 1.015 352 T CA -0.165 61.946 62.100 0.019 0.000 1.042 352 T CB 1.888 70.765 68.868 0.014 0.000 1.055 352 T HN 0.014 nan 8.240 nan 0.000 0.500 353 L N 0.950 122.131 121.223 -0.069 0.000 2.056 353 L HA 0.110 4.451 4.340 0.001 0.000 0.207 353 L C 2.133 178.934 176.870 -0.116 0.000 1.078 353 L CA 2.025 56.787 54.840 -0.129 0.000 0.749 353 L CB -1.096 40.909 42.059 -0.090 0.000 0.901 353 L HN 0.976 nan 8.230 nan 0.000 0.433 354 D N -1.582 118.776 120.400 -0.070 0.000 2.104 354 D HA -0.211 4.429 4.640 0.001 0.000 0.194 354 D C 1.894 178.149 176.300 -0.075 0.000 0.994 354 D CA 1.915 55.878 54.000 -0.062 0.000 0.830 354 D CB 0.044 40.830 40.800 -0.024 0.000 0.959 354 D HN 0.368 nan 8.370 nan 0.000 0.452 355 T N 0.144 114.665 114.554 -0.054 0.000 2.708 355 T HA -0.142 4.209 4.350 0.001 0.000 0.266 355 T C 1.798 176.444 174.700 -0.090 0.000 1.037 355 T CA 1.100 63.173 62.100 -0.045 0.000 1.146 355 T CB -0.460 68.402 68.868 -0.010 0.000 0.865 355 T HN 0.123 nan 8.240 nan 0.000 0.435 356 L N 1.137 122.283 121.223 -0.129 0.000 2.012 356 L HA -0.120 4.221 4.340 0.001 0.000 0.210 356 L C 2.447 179.206 176.870 -0.185 0.000 1.073 356 L CA 1.972 56.702 54.840 -0.184 0.000 0.748 356 L CB -1.329 40.509 42.059 -0.368 0.000 0.891 356 L HN 0.172 nan 8.230 nan 0.000 0.431 357 T N -0.229 114.211 114.554 -0.191 0.000 2.674 357 T HA -0.137 4.214 4.350 0.001 0.000 0.265 357 T C 1.900 176.434 174.700 -0.277 0.000 1.039 357 T CA 1.528 63.511 62.100 -0.195 0.000 1.150 357 T CB -0.109 68.662 68.868 -0.162 0.000 0.864 357 T HN 0.248 nan 8.240 nan 0.000 0.427 358 K N 1.258 121.456 120.400 -0.337 0.000 2.103 358 K HA 0.165 4.486 4.320 0.001 0.000 0.204 358 K C 2.580 178.718 176.600 -0.769 0.000 1.052 358 K CA 1.071 56.939 56.287 -0.700 0.000 0.945 358 K CB -0.663 31.533 32.500 -0.506 0.000 0.722 358 K HN 0.334 nan 8.250 nan 0.000 0.443 359 A N 1.262 123.899 122.820 -0.305 0.000 1.877 359 A HA -0.125 4.196 4.320 0.001 0.000 0.216 359 A C 2.500 180.018 177.584 -0.110 0.000 1.186 359 A CA 1.647 53.614 52.037 -0.117 0.000 0.620 359 A CB -0.704 18.270 19.000 -0.043 0.000 0.822 359 A HN 0.056 nan 8.150 nan 0.000 0.443 360 V N 0.067 119.899 119.914 -0.137 0.000 2.343 360 V HA -0.264 3.857 4.120 0.001 0.000 0.247 360 V C 2.523 178.560 176.094 -0.094 0.000 1.051 360 V CA 2.261 64.508 62.300 -0.088 0.000 1.036 360 V CB -0.736 31.038 31.823 -0.082 0.000 0.654 360 V HN 0.761 nan 8.190 nan 0.000 0.451 361 E N -0.077 119.996 120.200 -0.212 0.000 2.051 361 E HA -0.223 4.128 4.350 0.001 0.000 0.192 361 E C 2.156 178.743 176.600 -0.022 0.000 0.991 361 E CA 1.702 57.986 56.400 -0.193 0.000 0.799 361 E CB -0.119 29.369 29.700 -0.354 0.000 0.748 361 E HN 0.555 nan 8.360 nan 0.000 0.449 362 F N 0.733 120.721 119.950 0.063 0.000 2.146 362 F HA -0.068 4.460 4.527 0.001 0.000 0.298 362 F C 2.279 178.243 175.800 0.273 0.000 1.096 362 F CA 0.668 58.754 58.000 0.143 0.000 1.275 362 F CB -0.799 38.280 39.000 0.132 0.000 1.008 362 F HN 0.048 nan 8.300 nan 0.000 0.480 363 L N -0.316 121.107 121.223 0.334 0.000 2.093 363 L HA -0.156 4.184 4.340 0.001 0.000 0.208 363 L C 2.285 179.357 176.870 0.337 0.000 1.085 363 L CA 1.292 56.313 54.840 0.302 0.000 0.755 363 L CB -0.605 41.493 42.059 0.065 0.000 0.904 363 L HN 0.140 nan 8.230 nan 0.000 0.435 364 E N -0.143 120.161 120.200 0.174 0.000 2.208 364 E HA -0.193 4.158 4.350 0.001 0.000 0.193 364 E C 1.540 178.184 176.600 0.072 0.000 0.988 364 E CA 0.847 57.304 56.400 0.096 0.000 0.828 364 E CB 0.011 29.726 29.700 0.026 0.000 0.763 364 E HN 0.437 nan 8.360 nan 0.000 0.478 365 D N 0.181 120.632 120.400 0.085 0.000 2.178 365 D HA -0.118 4.523 4.640 0.001 0.000 0.201 365 D C 1.038 177.242 176.300 -0.159 0.000 0.980 365 D CA 1.178 55.151 54.000 -0.046 0.000 0.842 365 D CB -0.150 40.604 40.800 -0.076 0.000 0.948 365 D HN 0.328 nan 8.370 nan 0.000 0.472 366 H N -1.329 117.806 119.070 0.107 0.000 2.524 366 H HA 0.368 4.925 4.556 0.001 0.000 0.280 366 H C 1.308 176.554 175.328 -0.137 0.000 1.018 366 H CA 0.466 56.541 56.048 0.044 0.000 1.165 366 H CB 0.407 30.284 29.762 0.191 0.000 1.411 366 H HN 0.120 nan 8.280 nan 0.000 0.569 367 G N -0.123 108.661 108.800 -0.026 0.000 2.147 367 G HA2 -0.321 3.639 3.960 0.001 0.000 0.244 367 G HA3 -0.321 3.639 3.960 0.001 0.000 0.244 367 G C -0.436 174.331 174.900 -0.222 0.000 1.005 367 G CA -0.334 44.685 45.100 -0.134 0.000 0.713 367 G HN 0.358 nan 8.290 nan 0.000 0.515 368 Y N -0.151 120.116 120.300 -0.055 0.000 2.309 368 Y HA 0.558 5.109 4.550 0.001 0.000 0.327 368 Y C 1.387 177.121 175.900 -0.278 0.000 1.172 368 Y CA -0.586 57.424 58.100 -0.150 0.000 1.280 368 Y CB 0.699 39.107 38.460 -0.085 0.000 1.234 368 Y HN 0.147 nan 8.280 nan 0.000 0.512 369 M N 3.277 122.646 119.600 -0.385 0.000 2.219 369 M HA 0.204 4.684 4.480 0.001 0.000 0.353 369 M C -1.118 174.780 176.300 -0.670 0.000 1.304 369 M CA 0.034 54.928 55.300 -0.676 0.000 1.115 369 M CB 0.354 32.175 32.600 -1.299 0.000 1.664 369 M HN 0.339 nan 8.290 nan 0.000 0.459 370 V N 3.860 123.565 119.914 -0.348 0.000 2.531 370 V HA 0.355 4.475 4.120 0.001 0.000 0.301 370 V C -0.284 175.824 176.094 0.024 0.000 1.034 370 V CA -0.811 61.424 62.300 -0.109 0.000 0.865 370 V CB 1.949 33.756 31.823 -0.027 0.000 0.995 370 V HN 0.801 nan 8.190 nan 0.000 0.424 371 E N 3.650 123.979 120.200 0.216 0.000 2.195 371 E HA 0.696 5.047 4.350 0.001 0.000 0.271 371 E C -1.753 174.950 176.600 0.171 0.000 0.923 371 E CA -0.538 56.000 56.400 0.230 0.000 0.790 371 E CB 2.240 32.146 29.700 0.342 0.000 1.155 371 E HN 0.458 nan 8.360 nan 0.000 0.402 372 V N 2.488 122.484 119.914 0.136 0.000 2.448 372 V HA 0.639 4.760 4.120 0.001 0.000 0.295 372 V C -0.438 175.741 176.094 0.141 0.000 1.025 372 V CA -0.718 61.669 62.300 0.146 0.000 0.859 372 V CB 1.246 33.153 31.823 0.141 0.000 0.988 372 V HN 0.751 nan 8.190 nan 0.000 0.431 373 A N 3.576 126.474 122.820 0.131 0.000 2.311 373 A HA 0.573 4.893 4.320 0.001 0.000 0.306 373 A C -0.400 177.197 177.584 0.022 0.000 1.189 373 A CA -0.374 51.707 52.037 0.074 0.000 0.791 373 A CB 0.977 20.007 19.000 0.049 0.000 1.172 373 A HN 0.941 nan 8.150 nan 0.000 0.481 374 C N 3.991 123.263 119.300 -0.047 0.000 2.303 374 C HA 0.628 5.088 4.460 0.001 0.000 0.341 374 C C -0.095 174.777 174.990 -0.196 0.000 1.244 374 C CA -0.072 58.773 59.018 -0.289 0.000 1.765 374 C CB -0.939 26.548 27.740 -0.422 0.000 2.379 374 C HN 0.636 nan 8.230 nan 0.000 0.530 375 V N 8.545 128.343 119.914 -0.193 0.000 2.384 375 V HA 0.429 4.550 4.120 0.001 0.000 0.287 375 V C -0.097 175.938 176.094 -0.099 0.000 1.020 375 V CA -0.340 61.897 62.300 -0.104 0.000 0.850 375 V CB 1.277 33.067 31.823 -0.056 0.000 0.987 375 V HN 0.839 nan 8.190 nan 0.000 0.436 376 N N 3.447 122.104 118.700 -0.073 0.000 2.392 376 N HA 0.584 5.324 4.740 0.001 0.000 0.283 376 N C -1.197 174.297 175.510 -0.026 0.000 1.003 376 N CA -0.212 52.808 53.050 -0.050 0.000 0.892 376 N CB 2.496 40.946 38.487 -0.063 0.000 1.193 376 N HN 0.370 nan 8.380 nan 0.000 0.487 377 V N 1.386 121.301 119.914 0.001 0.000 2.487 377 V HA 0.694 4.815 4.120 0.001 0.000 0.298 377 V C -0.298 175.729 176.094 -0.112 0.000 1.028 377 V CA -0.820 61.465 62.300 -0.024 0.000 0.860 377 V CB 1.489 33.349 31.823 0.062 0.000 0.991 377 V HN 0.740 nan 8.190 nan 0.000 0.427 378 A N 5.246 128.020 122.820 -0.077 0.000 2.343 378 A HA 0.862 5.182 4.320 0.001 0.000 0.316 378 A C -0.533 177.118 177.584 0.111 0.000 1.104 378 A CA -0.729 51.294 52.037 -0.023 0.000 0.768 378 A CB 1.255 20.267 19.000 0.020 0.000 1.213 378 A HN 0.740 nan 8.150 nan 0.000 0.456 379 K N 1.045 121.465 120.400 0.034 0.000 2.375 379 K HA 0.586 4.907 4.320 0.001 0.000 0.249 379 K C -0.346 176.196 176.600 -0.097 0.000 0.942 379 K CA -0.564 55.728 56.287 0.007 0.000 0.806 379 K CB 2.215 34.661 32.500 -0.090 0.000 1.227 379 K HN 0.845 nan 8.250 nan 0.000 0.430 380 T N -0.389 114.001 114.554 -0.272 0.000 2.910 380 T HA 0.408 4.759 4.350 0.001 0.000 0.293 380 T C -0.010 174.594 174.700 -0.160 0.000 1.015 380 T CA -0.469 61.416 62.100 -0.357 0.000 1.094 380 T CB 1.126 69.692 68.868 -0.504 0.000 0.968 380 T HN 0.771 nan 8.240 nan 0.000 0.521 381 K N 0.268 120.602 120.400 -0.111 0.000 2.228 381 K HA 0.731 5.052 4.320 0.001 0.000 0.261 381 K C 0.488 177.071 176.600 -0.027 0.000 0.941 381 K CA -0.556 55.697 56.287 -0.056 0.000 0.792 381 K CB 0.571 33.056 32.500 -0.024 0.000 1.495 381 K HN 1.302 nan 8.250 nan 0.000 0.387 382 G N -0.078 108.717 108.800 -0.009 0.000 2.503 382 G HA2 -0.218 3.743 3.960 0.001 0.000 0.235 382 G HA3 -0.218 3.743 3.960 0.001 0.000 0.235 382 G C 0.098 174.994 174.900 -0.006 0.000 1.179 382 G CA 0.103 45.203 45.100 0.001 0.000 0.944 382 G HN 0.553 nan 8.290 nan 0.000 0.580 383 L N -1.461 119.761 121.223 -0.002 0.000 2.603 383 L HA 0.557 4.898 4.340 0.001 0.000 0.189 383 L C 1.038 177.902 176.870 -0.010 0.000 1.082 383 L CA 0.813 55.648 54.840 -0.008 0.000 0.921 383 L CB 0.893 42.950 42.059 -0.003 0.000 1.694 383 L HN 0.936 nan 8.230 nan 0.000 0.491 384 T N -1.753 112.803 114.554 0.002 0.000 2.787 384 T HA 0.405 4.756 4.350 0.001 0.000 0.297 384 T C -0.556 174.159 174.700 0.024 0.000 1.221 384 T CA 0.265 62.365 62.100 -0.000 0.000 1.006 384 T CB 1.835 70.702 68.868 -0.002 0.000 1.328 384 T HN 0.442 nan 8.240 nan 0.000 0.509 385 E N -0.447 119.759 120.200 0.011 0.000 4.363 385 E HA -0.246 4.105 4.350 0.001 0.000 0.168 385 E C -0.709 175.913 176.600 0.037 0.000 1.142 385 E CA 1.642 58.059 56.400 0.027 0.000 2.522 385 E CB -1.102 28.631 29.700 0.056 0.000 1.706 385 E HN 0.630 nan 8.360 nan 0.000 0.510 386 Y N 2.386 122.666 120.300 -0.034 0.000 2.827 386 Y HA 0.225 4.775 4.550 0.001 0.000 0.373 386 Y C -0.237 175.624 175.900 -0.065 0.000 1.198 386 Y CA -0.004 58.073 58.100 -0.038 0.000 1.589 386 Y CB 0.266 38.709 38.460 -0.027 0.000 1.682 386 Y HN -0.105 nan 8.280 nan 0.000 0.506 387 K N 3.533 123.889 120.400 -0.073 0.000 2.111 387 K HA 0.108 4.428 4.320 0.001 0.000 0.249 387 K C -0.150 176.306 176.600 -0.239 0.000 1.157 387 K CA 0.009 56.206 56.287 -0.150 0.000 1.048 387 K CB 0.119 32.504 32.500 -0.192 0.000 1.498 387 K HN 0.529 nan 8.250 nan 0.000 0.344 388 M N 2.575 122.097 119.600 -0.129 0.000 2.216 388 M HA 0.244 4.725 4.480 0.001 0.000 0.356 388 M C -0.828 175.385 176.300 -0.145 0.000 1.205 388 M CA -0.508 54.742 55.300 -0.083 0.000 1.122 388 M CB 0.518 33.188 32.600 0.116 0.000 1.571 388 M HN 0.197 nan 8.290 nan 0.000 0.464 389 F N 3.714 123.651 119.950 -0.021 0.000 2.472 389 F HA 0.204 4.732 4.527 0.001 0.000 0.364 389 F C 0.310 176.095 175.800 -0.025 0.000 1.090 389 F CA 0.131 58.111 58.000 -0.032 0.000 1.188 389 F CB 0.419 39.393 39.000 -0.044 0.000 1.105 389 F HN 0.492 nan 8.300 nan 0.000 0.536 390 E N 2.066 122.331 120.200 0.109 0.000 2.151 390 E HA 0.335 4.686 4.350 0.001 0.000 0.275 390 E C -0.785 175.819 176.600 0.005 0.000 0.936 390 E CA -0.731 55.704 56.400 0.058 0.000 0.777 390 E CB 1.634 31.353 29.700 0.032 0.000 1.108 390 E HN 0.415 nan 8.360 nan 0.000 0.401 391 S N 1.724 117.434 115.700 0.017 0.000 2.537 391 S HA 0.183 4.653 4.470 0.001 0.000 0.275 391 S C -0.274 174.346 174.600 0.033 0.000 1.272 391 S CA -0.513 57.680 58.200 -0.012 0.000 1.050 391 S CB 0.377 63.587 63.200 0.016 0.000 0.961 391 S HN 0.384 nan 8.310 nan 0.000 0.496 392 H N 1.460 120.544 119.070 0.023 0.000 2.546 392 H HA 0.215 4.772 4.556 0.001 0.000 0.365 392 H C 0.245 175.574 175.328 0.001 0.000 1.220 392 H CA -0.840 55.214 56.048 0.009 0.000 1.386 392 H CB 0.574 30.335 29.762 -0.001 0.000 1.510 392 H HN 0.447 nan 8.280 nan 0.000 0.591 393 N N 2.189 120.971 118.700 0.137 0.000 2.482 393 N HA 0.078 4.818 4.740 0.001 0.000 0.260 393 N C -2.320 173.215 175.510 0.041 0.000 1.236 393 N CA -1.291 51.800 53.050 0.069 0.000 0.938 393 N CB 0.158 38.676 38.487 0.052 0.000 1.128 393 N HN 0.405 nan 8.380 nan 0.000 0.448 394 P HA 0.175 nan 4.420 nan 0.000 0.274 394 P C -0.717 176.526 177.300 -0.095 0.000 1.231 394 P CA -0.250 62.798 63.100 -0.087 0.000 0.790 394 P CB 0.683 32.283 31.700 -0.167 0.000 0.951 395 V N 2.739 122.561 119.914 -0.153 0.000 2.540 395 V HA 0.283 4.404 4.120 0.001 0.000 0.302 395 V C -0.767 175.218 176.094 -0.183 0.000 1.035 395 V CA -0.594 61.660 62.300 -0.077 0.000 0.873 395 V CB 1.269 33.090 31.823 -0.004 0.000 0.992 395 V HN 0.366 nan 8.190 nan 0.000 0.428 396 Y N 4.436 124.758 120.300 0.036 0.000 2.404 396 Y HA 0.535 5.086 4.550 0.001 0.000 0.344 396 Y C 0.369 176.301 175.900 0.053 0.000 0.970 396 Y CA -0.377 57.745 58.100 0.037 0.000 1.180 396 Y CB 0.996 39.472 38.460 0.027 0.000 1.138 396 Y HN 0.461 nan 8.280 nan 0.000 0.510 397 I N 5.883 126.546 120.570 0.155 0.000 2.301 397 I HA 0.247 4.417 4.170 0.001 0.000 0.292 397 I C -0.413 175.796 176.117 0.153 0.000 1.046 397 I CA -0.160 61.227 61.300 0.145 0.000 1.282 397 I CB 0.417 38.472 38.000 0.092 0.000 1.409 397 I HN 0.448 nan 8.210 nan 0.000 0.484 398 I N 6.218 126.881 120.570 0.155 0.000 2.321 398 I HA 0.276 4.447 4.170 0.001 0.000 0.291 398 I C -0.062 176.143 176.117 0.146 0.000 0.998 398 I CA -0.127 61.254 61.300 0.135 0.000 1.227 398 I CB 1.300 39.355 38.000 0.091 0.000 1.368 398 I HN 0.471 nan 8.210 nan 0.000 0.466 399 T N 5.532 120.200 114.554 0.190 0.000 2.792 399 T HA 0.731 5.082 4.350 0.001 0.000 0.280 399 T C -0.339 174.593 174.700 0.385 0.000 0.990 399 T CA -0.622 61.633 62.100 0.257 0.000 0.960 399 T CB 1.650 70.658 68.868 0.232 0.000 0.939 399 T HN 0.668 nan 8.240 nan 0.000 0.439 400 A N 3.429 126.443 122.820 0.323 0.000 2.374 400 A HA 0.879 5.200 4.320 0.001 0.000 0.305 400 A C -1.407 176.419 177.584 0.404 0.000 1.053 400 A CA -1.055 51.112 52.037 0.216 0.000 0.726 400 A CB 1.114 20.032 19.000 -0.137 0.000 1.229 400 A HN 0.983 nan 8.150 nan 0.000 0.431 401 W N 1.565 122.991 121.300 0.210 0.000 3.025 401 W HA 0.711 5.371 4.660 0.001 0.000 0.343 401 W C -1.251 175.447 176.519 0.299 0.000 1.246 401 W CA -0.884 56.617 57.345 0.260 0.000 1.178 401 W CB 1.088 30.620 29.460 0.119 0.000 1.463 401 W HN 0.378 nan 8.180 nan 0.000 0.578 402 K N 1.526 122.074 120.400 0.247 0.000 2.227 402 K HA 0.195 4.516 4.320 0.001 0.000 0.280 402 K C 0.594 177.226 176.600 0.052 0.000 1.041 402 K CA -0.279 55.998 56.287 -0.017 0.000 0.905 402 K CB 1.880 34.348 32.500 -0.053 0.000 1.068 402 K HN 0.700 nan 8.250 nan 0.000 0.470 403 S N 2.577 118.223 115.700 -0.091 0.000 2.453 403 S HA -0.108 4.362 4.470 0.001 0.000 0.231 403 S C 0.948 175.581 174.600 0.054 0.000 1.005 403 S CA 1.044 59.262 58.200 0.030 0.000 0.949 403 S CB 0.126 63.298 63.200 -0.047 0.000 0.774 403 S HN 0.447 nan 8.310 nan 0.000 0.510 404 D N 1.587 121.991 120.400 0.006 0.000 2.087 404 D HA -0.082 4.559 4.640 0.001 0.000 0.192 404 D C 1.044 177.363 176.300 0.033 0.000 0.993 404 D CA 0.941 54.944 54.000 0.005 0.000 0.828 404 D CB -0.462 40.322 40.800 -0.027 0.000 0.968 404 D HN 0.582 nan 8.370 nan 0.000 0.448 405 E N 0.000 120.230 120.200 0.051 0.000 2.725 405 E HA 0.000 4.351 4.350 0.001 0.000 0.291 405 E CA 0.000 56.431 56.400 0.051 0.000 0.976 405 E CB 0.000 29.741 29.700 0.068 0.000 0.812 405 E HN 0.000 nan 8.360 nan 0.000 0.440