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 1bkc_1_A DATA FIRST_RESID 219 DATA SEQUENCE DPMKNTcKLL VVADHRFYRY MGRGEESTTT NYLIELIDRV DDIYRNTAWD DATA SEQUENCE NAGFKGYGIQ IEQIRILKSP QEVKPGEKHY NMAKSYPNEE KDAWDVKMLL DATA SEQUENCE EQFSFDIAEE ASKVcLAHLF TYQDFDMGTL GLAYVGSPRA NSHGGVcPKA DATA SEQUENCE YYSPVGKKNI YLNSGLTSTK NYGKTILTKE ADLVTTHELG HNFGAEHDPD DATA SEQUENCE GLAEcAPNED QGGKYVMYPI AVSGDHENNK MFSQcSKQSI YKTIESKAQE DATA SEQUENCE cFQER 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 219 D HA 0.000 nan 4.640 nan 0.000 0.175 219 D C 0.000 176.360 176.300 0.100 0.000 2.045 219 D CA 0.000 54.060 54.000 0.101 0.000 0.868 219 D CB 0.000 40.844 40.800 0.073 0.000 0.688 220 P HA 0.220 nan 4.420 nan 0.000 0.267 220 P C 0.534 177.823 177.300 -0.018 0.000 1.328 220 P CA 0.129 63.220 63.100 -0.015 0.000 0.990 220 P CB 0.542 32.246 31.700 0.008 0.000 1.168 221 M N 0.913 120.493 119.600 -0.033 0.000 1.336 221 M HA -0.071 4.410 4.480 0.002 0.000 0.171 221 M C -0.653 175.655 176.300 0.013 0.000 0.860 221 M CA 0.464 55.758 55.300 -0.011 0.000 0.605 221 M CB -0.179 32.427 32.600 0.010 0.000 1.692 221 M HN 0.108 nan 8.290 nan 0.000 0.662 222 K N 2.940 123.378 120.400 0.064 0.000 2.278 222 K HA 0.196 4.517 4.320 0.002 0.000 0.237 222 K C 0.368 177.119 176.600 0.252 0.000 1.229 222 K CA 0.298 56.669 56.287 0.140 0.000 1.155 222 K CB -0.732 31.858 32.500 0.150 0.000 1.590 222 K HN 0.535 nan 8.250 nan 0.000 0.290 223 N N -0.933 117.840 118.700 0.122 0.000 2.170 223 N HA 0.015 4.756 4.740 0.002 0.000 0.222 223 N C -0.615 174.943 175.510 0.080 0.000 1.218 223 N CA -0.497 52.578 53.050 0.041 0.000 0.889 223 N CB 0.862 39.062 38.487 -0.478 0.000 1.083 223 N HN -0.104 nan 8.380 nan 0.000 0.520 224 T N 0.884 115.430 114.554 -0.014 0.000 2.812 224 T HA 0.233 4.584 4.350 0.002 0.000 0.282 224 T C -0.915 173.492 174.700 -0.489 0.000 0.990 224 T CA -0.525 61.450 62.100 -0.207 0.000 0.960 224 T CB 1.899 70.706 68.868 -0.101 0.000 0.948 224 T HN 0.236 nan 8.240 nan 0.000 0.438 225 c N 6.192 124.362 118.600 -0.718 0.000 2.256 225 c HA 0.387 4.958 4.570 0.002 0.000 0.333 225 c C 0.329 174.276 174.090 -0.238 0.000 1.183 225 c CA -1.012 54.915 56.329 -0.669 0.000 1.692 225 c CB -1.383 40.705 42.510 -0.704 0.000 2.274 225 c HN 0.628 nan 8.230 nan 0.000 0.509 226 K N 6.038 126.353 120.400 -0.142 0.000 2.368 226 K HA 0.407 4.728 4.320 0.002 0.000 0.282 226 K C -0.374 176.208 176.600 -0.031 0.000 1.035 226 K CA 0.240 56.488 56.287 -0.064 0.000 0.973 226 K CB 0.763 33.239 32.500 -0.039 0.000 0.957 226 K HN 0.722 nan 8.250 nan 0.000 0.474 227 L N 2.847 124.070 121.223 -0.001 0.000 2.342 227 L HA 0.446 4.787 4.340 0.002 0.000 0.271 227 L C -0.332 176.576 176.870 0.063 0.000 1.008 227 L CA -1.395 53.470 54.840 0.042 0.000 0.818 227 L CB 1.347 43.448 42.059 0.069 0.000 1.296 227 L HN 0.322 nan 8.230 nan 0.000 0.427 228 L N 3.156 124.433 121.223 0.090 0.000 2.265 228 L HA 0.519 4.860 4.340 0.002 0.000 0.289 228 L C -0.746 176.236 176.870 0.186 0.000 1.033 228 L CA -0.063 54.843 54.840 0.109 0.000 0.814 228 L CB 1.404 43.515 42.059 0.087 0.000 1.203 228 L HN 0.287 nan 8.230 nan 0.000 0.423 229 V N 6.126 126.154 119.914 0.191 0.000 2.398 229 V HA 0.521 4.642 4.120 0.002 0.000 0.286 229 V C -0.371 175.874 176.094 0.251 0.000 1.026 229 V CA -0.543 61.922 62.300 0.276 0.000 0.868 229 V CB 1.856 33.834 31.823 0.258 0.000 0.982 229 V HN 0.543 nan 8.190 nan 0.000 0.443 230 V N 4.368 124.449 119.914 0.278 0.000 2.444 230 V HA 0.742 4.864 4.120 0.002 0.000 0.294 230 V C 0.231 176.445 176.094 0.200 0.000 1.022 230 V CA -0.604 61.844 62.300 0.246 0.000 0.850 230 V CB 1.761 33.788 31.823 0.340 0.000 0.992 230 V HN 0.943 nan 8.190 nan 0.000 0.426 231 A N 3.885 126.809 122.820 0.173 0.000 2.271 231 A HA 0.719 5.041 4.320 0.002 0.000 0.317 231 A C -0.081 177.645 177.584 0.237 0.000 1.245 231 A CA -0.656 51.460 52.037 0.132 0.000 0.857 231 A CB 0.450 19.536 19.000 0.144 0.000 1.175 231 A HN 0.904 nan 8.150 nan 0.000 0.512 232 D N 1.405 121.959 120.400 0.257 0.000 2.447 232 D HA -0.016 4.626 4.640 0.002 0.000 0.265 232 D C 1.338 177.792 176.300 0.257 0.000 1.250 232 D CA 0.188 54.337 54.000 0.248 0.000 1.046 232 D CB 0.001 40.925 40.800 0.206 0.000 1.095 232 D HN 0.691 nan 8.370 nan 0.000 0.555 233 H N -0.381 118.817 119.070 0.213 0.000 2.423 233 H HA -0.007 4.550 4.556 0.002 0.000 0.297 233 H C 1.489 177.003 175.328 0.310 0.000 1.075 233 H CA 0.968 57.150 56.048 0.223 0.000 1.342 233 H CB -0.074 29.772 29.762 0.140 0.000 1.395 233 H HN 0.334 nan 8.280 nan 0.000 0.530 234 R N -0.256 120.084 120.500 -0.266 0.000 2.066 234 R HA -0.079 4.263 4.340 0.002 0.000 0.232 234 R C 2.355 178.834 176.300 0.299 0.000 1.131 234 R CA 1.512 57.654 56.100 0.070 0.000 0.955 234 R CB -0.504 29.821 30.300 0.043 0.000 0.851 234 R HN 0.242 nan 8.270 nan 0.000 0.432 235 F N 0.646 120.693 119.950 0.163 0.000 2.102 235 F HA -0.259 4.269 4.527 0.003 0.000 0.298 235 F C 2.308 178.154 175.800 0.077 0.000 1.105 235 F CA 1.356 59.444 58.000 0.148 0.000 1.239 235 F CB -0.440 38.671 39.000 0.185 0.000 0.991 235 F HN -0.031 nan 8.300 nan 0.000 0.474 236 Y N 1.110 121.535 120.300 0.208 0.000 2.114 236 Y HA -0.312 4.240 4.550 0.002 0.000 0.282 236 Y C 2.420 178.244 175.900 -0.126 0.000 1.165 236 Y CA 2.057 60.199 58.100 0.071 0.000 1.148 236 Y CB -0.506 38.023 38.460 0.116 0.000 0.972 236 Y HN -0.097 nan 8.280 nan 0.000 0.504 237 R N -0.826 119.560 120.500 -0.191 0.000 2.062 237 R HA -0.106 4.236 4.340 0.002 0.000 0.231 237 R C 2.017 177.873 176.300 -0.740 0.000 1.136 237 R CA 2.156 57.942 56.100 -0.523 0.000 0.948 237 R CB -1.226 28.729 30.300 -0.575 0.000 0.845 237 R HN 0.500 nan 8.270 nan 0.000 0.430 238 Y N -1.500 118.525 120.300 -0.457 0.000 2.503 238 Y HA 0.170 4.722 4.550 0.002 0.000 0.278 238 Y C 1.834 177.209 175.900 -0.875 0.000 1.111 238 Y CA 0.417 58.081 58.100 -0.727 0.000 1.270 238 Y CB 0.236 37.971 38.460 -1.208 0.000 1.063 238 Y HN -0.092 nan 8.280 nan 0.000 0.548 239 M N -1.882 117.235 119.600 -0.805 0.000 2.638 239 M HA 0.306 4.788 4.480 0.002 0.000 0.256 239 M C 1.903 177.787 176.300 -0.693 0.000 1.282 239 M CA 0.816 55.559 55.300 -0.928 0.000 1.155 239 M CB -0.612 30.975 32.600 -1.689 0.000 1.345 239 M HN 0.230 nan 8.290 nan 0.000 0.523 240 G N -0.223 108.234 108.800 -0.572 0.000 3.088 240 G HA2 0.073 4.034 3.960 0.002 0.000 0.217 240 G HA3 0.073 4.034 3.960 0.002 0.000 0.217 240 G C 0.816 175.498 174.900 -0.364 0.000 1.159 240 G CA -0.202 44.687 45.100 -0.353 0.000 0.760 240 G HN 0.495 nan 8.290 nan 0.000 0.550 241 R N -1.545 118.711 120.500 -0.407 0.000 3.951 241 R HA -0.197 4.144 4.340 0.002 0.000 0.352 241 R C 1.456 177.507 176.300 -0.416 0.000 1.178 241 R CA 0.528 56.420 56.100 -0.346 0.000 0.949 241 R CB -1.950 28.212 30.300 -0.230 0.000 1.452 241 R HN 1.107 nan 8.270 nan 0.000 0.540 242 G N 0.299 108.687 108.800 -0.688 0.000 2.225 242 G HA2 -0.338 3.623 3.960 0.002 0.000 0.267 242 G HA3 -0.338 3.623 3.960 0.002 0.000 0.267 242 G C -0.222 174.261 174.900 -0.695 0.000 1.024 242 G CA 0.926 45.446 45.100 -0.967 0.000 0.784 242 G HN 0.526 nan 8.290 nan 0.000 0.507 243 E N -0.931 118.982 120.200 -0.478 0.000 2.199 243 E HA 0.406 4.758 4.350 0.002 0.000 0.265 243 E C 0.859 177.492 176.600 0.055 0.000 0.882 243 E CA -0.470 55.856 56.400 -0.123 0.000 0.759 243 E CB 1.622 31.271 29.700 -0.086 0.000 1.148 243 E HN 0.302 nan 8.360 nan 0.000 0.412 244 E N 2.082 122.408 120.200 0.210 0.000 2.110 244 E HA -0.202 4.149 4.350 0.002 0.000 0.193 244 E C 1.506 178.191 176.600 0.141 0.000 0.988 244 E CA 1.879 58.425 56.400 0.242 0.000 0.804 244 E CB 0.217 30.028 29.700 0.184 0.000 0.745 244 E HN 0.525 nan 8.360 nan 0.000 0.458 245 S N -0.451 115.302 115.700 0.088 0.000 2.355 245 S HA -0.128 4.343 4.470 0.002 0.000 0.222 245 S C 2.129 176.769 174.600 0.068 0.000 1.031 245 S CA 1.468 59.708 58.200 0.066 0.000 0.993 245 S CB -0.716 62.510 63.200 0.042 0.000 0.859 245 S HN 0.214 nan 8.310 nan 0.000 0.453 246 T N 2.396 116.979 114.554 0.047 0.000 2.746 246 T HA -0.077 4.274 4.350 0.002 0.000 0.267 246 T C 2.012 176.770 174.700 0.097 0.000 1.039 246 T CA 1.938 64.064 62.100 0.043 0.000 1.142 246 T CB -1.020 67.834 68.868 -0.024 0.000 0.866 246 T HN 0.585 nan 8.240 nan 0.000 0.444 247 T N 1.919 116.542 114.554 0.116 0.000 2.674 247 T HA -0.118 4.234 4.350 0.002 0.000 0.265 247 T C 2.330 177.177 174.700 0.245 0.000 1.039 247 T CA 1.684 63.921 62.100 0.229 0.000 1.150 247 T CB -0.850 68.210 68.868 0.320 0.000 0.864 247 T HN 0.378 nan 8.240 nan 0.000 0.427 248 T N 2.708 117.365 114.554 0.171 0.000 2.665 248 T HA -0.143 4.209 4.350 0.002 0.000 0.268 248 T C 2.055 176.812 174.700 0.095 0.000 1.035 248 T CA 1.292 63.462 62.100 0.116 0.000 1.151 248 T CB -0.457 68.467 68.868 0.093 0.000 0.862 248 T HN 0.293 nan 8.240 nan 0.000 0.438 249 N N 0.215 118.975 118.700 0.100 0.000 2.142 249 N HA -0.059 4.683 4.740 0.002 0.000 0.186 249 N C 1.533 177.093 175.510 0.083 0.000 1.023 249 N CA 0.913 54.006 53.050 0.072 0.000 0.852 249 N CB -0.606 37.919 38.487 0.063 0.000 0.998 249 N HN 0.482 nan 8.380 nan 0.000 0.424 250 Y N 1.705 122.024 120.300 0.030 0.000 2.097 250 Y HA -0.126 4.426 4.550 0.003 0.000 0.282 250 Y C 2.185 178.074 175.900 -0.019 0.000 1.152 250 Y CA 1.529 59.652 58.100 0.038 0.000 1.136 250 Y CB -0.362 38.161 38.460 0.105 0.000 0.975 250 Y HN -0.024 nan 8.280 nan 0.000 0.498 251 L N -0.501 120.790 121.223 0.113 0.000 2.056 251 L HA -0.234 4.108 4.340 0.002 0.000 0.207 251 L C 2.423 179.207 176.870 -0.145 0.000 1.078 251 L CA 1.313 56.049 54.840 -0.174 0.000 0.749 251 L CB -0.610 41.263 42.059 -0.310 0.000 0.901 251 L HN 0.304 nan 8.230 nan 0.000 0.433 252 I N -0.149 120.384 120.570 -0.062 0.000 2.208 252 I HA -0.297 3.874 4.170 0.002 0.000 0.245 252 I C 2.488 178.564 176.117 -0.068 0.000 1.097 252 I CA 1.499 62.772 61.300 -0.046 0.000 1.363 252 I CB -0.292 37.700 38.000 -0.014 0.000 1.051 252 I HN 0.340 nan 8.210 nan 0.000 0.413 253 E N 0.634 120.775 120.200 -0.097 0.000 2.072 253 E HA -0.214 4.138 4.350 0.002 0.000 0.190 253 E C 2.274 178.787 176.600 -0.146 0.000 0.982 253 E CA 0.958 57.288 56.400 -0.116 0.000 0.803 253 E CB -0.074 29.543 29.700 -0.140 0.000 0.755 253 E HN 0.465 nan 8.360 nan 0.000 0.453 254 L N 1.078 122.165 121.223 -0.226 0.000 2.017 254 L HA -0.178 4.164 4.340 0.002 0.000 0.208 254 L C 2.188 179.021 176.870 -0.062 0.000 1.073 254 L CA 0.993 55.728 54.840 -0.175 0.000 0.745 254 L CB -0.078 41.846 42.059 -0.226 0.000 0.894 254 L HN 0.100 nan 8.230 nan 0.000 0.432 255 I N 0.456 120.992 120.570 -0.056 0.000 2.286 255 I HA -0.303 3.869 4.170 0.002 0.000 0.248 255 I C 2.202 178.315 176.117 -0.006 0.000 1.115 255 I CA 1.784 63.080 61.300 -0.007 0.000 1.392 255 I CB -1.394 36.605 38.000 -0.002 0.000 1.065 255 I HN 0.454 nan 8.210 nan 0.000 0.418 256 D N 0.700 121.087 120.400 -0.020 0.000 2.149 256 D HA -0.193 4.449 4.640 0.002 0.000 0.198 256 D C 2.375 178.678 176.300 0.006 0.000 0.990 256 D CA 1.315 55.310 54.000 -0.009 0.000 0.839 256 D CB 0.131 40.919 40.800 -0.020 0.000 0.948 256 D HN 0.196 nan 8.370 nan 0.000 0.460 257 R N -0.325 120.173 120.500 -0.003 0.000 2.075 257 R HA -0.045 4.296 4.340 0.002 0.000 0.232 257 R C 2.443 178.779 176.300 0.060 0.000 1.126 257 R CA 1.016 57.124 56.100 0.014 0.000 0.963 257 R CB -0.349 29.946 30.300 -0.009 0.000 0.858 257 R HN 0.156 nan 8.270 nan 0.000 0.435 258 V N 1.610 121.570 119.914 0.077 0.000 2.287 258 V HA -0.271 3.851 4.120 0.002 0.000 0.248 258 V C 1.911 178.142 176.094 0.228 0.000 1.053 258 V CA 2.221 64.618 62.300 0.161 0.000 1.027 258 V CB -0.547 31.356 31.823 0.135 0.000 0.646 258 V HN 0.324 nan 8.190 nan 0.000 0.447 259 D N -0.035 120.438 120.400 0.122 0.000 2.182 259 D HA -0.198 4.444 4.640 0.002 0.000 0.201 259 D C 1.745 178.134 176.300 0.148 0.000 0.986 259 D CA 1.274 55.343 54.000 0.116 0.000 0.847 259 D CB -0.149 40.672 40.800 0.036 0.000 0.942 259 D HN 0.418 nan 8.370 nan 0.000 0.467 260 D N -0.217 120.244 120.400 0.102 0.000 2.117 260 D HA -0.125 4.517 4.640 0.002 0.000 0.197 260 D C 2.253 178.609 176.300 0.092 0.000 0.987 260 D CA 0.602 54.646 54.000 0.074 0.000 0.829 260 D CB -0.201 40.625 40.800 0.042 0.000 0.961 260 D HN 0.382 nan 8.370 nan 0.000 0.460 261 I N 0.004 120.651 120.570 0.128 0.000 2.142 261 I HA -0.316 3.855 4.170 0.002 0.000 0.240 261 I C 2.243 178.428 176.117 0.113 0.000 1.078 261 I CA 1.136 62.495 61.300 0.100 0.000 1.343 261 I CB -0.364 37.697 38.000 0.102 0.000 1.046 261 I HN 0.001 nan 8.210 nan 0.000 0.405 262 Y N 0.885 121.266 120.300 0.135 0.000 2.114 262 Y HA -0.207 4.344 4.550 0.002 0.000 0.284 262 Y C 2.813 178.788 175.900 0.125 0.000 1.143 262 Y CA 1.478 59.684 58.100 0.178 0.000 1.135 262 Y CB -0.531 37.999 38.460 0.118 0.000 0.980 262 Y HN -0.007 nan 8.280 nan 0.000 0.499 263 R N 0.049 120.699 120.500 0.250 0.000 2.105 263 R HA -0.168 4.174 4.340 0.002 0.000 0.239 263 R C 1.403 177.732 176.300 0.049 0.000 1.135 263 R CA 1.463 57.649 56.100 0.144 0.000 0.967 263 R CB -0.328 30.022 30.300 0.083 0.000 0.861 263 R HN 0.427 nan 8.270 nan 0.000 0.442 264 N N 0.107 118.809 118.700 0.002 0.000 2.461 264 N HA -0.030 4.712 4.740 0.002 0.000 0.188 264 N C -0.153 175.269 175.510 -0.147 0.000 1.134 264 N CA 0.515 53.535 53.050 -0.050 0.000 0.878 264 N CB 0.432 38.898 38.487 -0.035 0.000 0.972 264 N HN 0.062 nan 8.380 nan 0.000 0.456 265 T N 0.999 115.388 114.554 -0.275 0.000 2.817 265 T HA 0.362 4.714 4.350 0.002 0.000 0.293 265 T C 0.261 174.573 174.700 -0.646 0.000 0.964 265 T CA -0.484 61.255 62.100 -0.602 0.000 1.085 265 T CB 1.527 69.704 68.868 -1.152 0.000 0.921 265 T HN 0.061 nan 8.240 nan 0.000 0.502 266 A N 3.357 125.915 122.820 -0.437 0.000 2.650 266 A HA 0.318 4.639 4.320 0.002 0.000 0.320 266 A C 0.785 178.233 177.584 -0.225 0.000 1.466 266 A CA -0.782 51.117 52.037 -0.231 0.000 1.099 266 A CB -0.450 18.485 19.000 -0.109 0.000 1.136 266 A HN 1.122 nan 8.150 nan 0.000 0.532 267 W N 1.008 122.368 121.300 0.101 0.000 2.364 267 W HA -0.169 4.492 4.660 0.002 0.000 0.281 267 W C 1.178 177.558 176.519 -0.231 0.000 1.219 267 W CA 1.186 58.555 57.345 0.040 0.000 1.220 267 W CB 0.164 29.791 29.460 0.278 0.000 1.127 267 W HN 0.814 nan 8.180 nan 0.000 0.556 268 D N -1.308 118.992 120.400 -0.167 0.000 2.424 268 D HA -0.032 4.610 4.640 0.002 0.000 0.220 268 D C 0.236 176.411 176.300 -0.208 0.000 1.150 268 D CA 0.061 53.764 54.000 -0.496 0.000 0.831 268 D CB -1.128 39.210 40.800 -0.771 0.000 0.981 268 D HN 0.040 nan 8.370 nan 0.000 0.500 269 N N -0.321 118.310 118.700 -0.116 0.000 2.714 269 N HA -0.209 4.532 4.740 0.002 0.000 0.250 269 N C 0.252 175.734 175.510 -0.046 0.000 1.117 269 N CA 1.131 54.134 53.050 -0.077 0.000 0.719 269 N CB -1.200 37.246 38.487 -0.068 0.000 1.081 269 N HN 0.609 nan 8.380 nan 0.000 0.557 270 A N -0.472 122.334 122.820 -0.023 0.000 2.770 270 A HA 0.766 5.087 4.320 0.002 0.000 0.183 270 A C 1.303 178.919 177.584 0.054 0.000 1.077 270 A CA 0.446 52.490 52.037 0.012 0.000 1.468 270 A CB -0.405 18.603 19.000 0.013 0.000 2.037 270 A HN 0.178 nan 8.150 nan 0.000 0.730 271 G N -0.969 107.895 108.800 0.106 0.000 3.126 271 G HA2 0.345 4.306 3.960 0.002 0.000 0.224 271 G HA3 0.345 4.306 3.960 0.002 0.000 0.224 271 G C -0.172 174.868 174.900 0.232 0.000 1.142 271 G CA 0.051 45.231 45.100 0.134 0.000 0.759 271 G HN 0.286 nan 8.290 nan 0.000 0.550 272 F N 3.219 123.260 119.950 0.152 0.000 2.652 272 F HA 0.383 4.911 4.527 0.002 0.000 0.352 272 F C 0.911 176.966 175.800 0.425 0.000 1.259 272 F CA -0.814 57.384 58.000 0.330 0.000 1.249 272 F CB -0.221 38.970 39.000 0.317 0.000 1.628 272 F HN 0.103 nan 8.300 nan 0.000 0.654 273 K N 0.765 121.300 120.400 0.226 0.000 2.430 273 K HA 0.777 5.099 4.320 0.002 0.000 0.268 273 K C 0.452 177.081 176.600 0.048 0.000 1.043 273 K CA -0.637 55.756 56.287 0.176 0.000 0.899 273 K CB 1.328 33.855 32.500 0.045 0.000 1.472 273 K HN 0.269 nan 8.250 nan 0.000 0.451 274 G N -0.521 108.297 108.800 0.029 0.000 2.159 274 G HA2 -0.248 3.714 3.960 0.002 0.000 0.256 274 G HA3 -0.248 3.714 3.960 0.002 0.000 0.256 274 G C -0.878 173.924 174.900 -0.164 0.000 0.977 274 G CA 0.365 45.411 45.100 -0.090 0.000 0.652 274 G HN 0.445 nan 8.290 nan 0.000 0.531 275 Y N 0.614 121.027 120.300 0.187 0.000 2.313 275 Y HA 0.554 5.105 4.550 0.002 0.000 0.332 275 Y C 1.137 177.215 175.900 0.298 0.000 1.071 275 Y CA 0.807 59.072 58.100 0.274 0.000 1.169 275 Y CB 1.777 40.507 38.460 0.450 0.000 1.192 275 Y HN 0.419 nan 8.280 nan 0.000 0.487 276 G N 2.193 111.146 108.800 0.255 0.000 2.694 276 G HA2 0.579 4.540 3.960 0.002 0.000 0.246 276 G HA3 0.579 4.540 3.960 0.002 0.000 0.246 276 G C -1.542 173.333 174.900 -0.042 0.000 1.205 276 G CA -0.801 44.374 45.100 0.124 0.000 0.891 276 G HN 0.656 nan 8.290 nan 0.000 0.515 277 I N -2.520 117.991 120.570 -0.099 0.000 2.730 277 I HA 0.880 5.051 4.170 0.002 0.000 0.298 277 I C -1.233 174.841 176.117 -0.072 0.000 1.089 277 I CA -1.026 60.203 61.300 -0.118 0.000 1.041 277 I CB 2.429 40.328 38.000 -0.169 0.000 1.235 277 I HN 0.483 nan 8.210 nan 0.000 0.423 278 Q N 3.629 123.391 119.800 -0.062 0.000 2.389 278 Q HA 0.609 4.951 4.340 0.002 0.000 0.277 278 Q C -1.352 174.637 176.000 -0.017 0.000 1.082 278 Q CA -0.592 55.190 55.803 -0.035 0.000 0.810 278 Q CB 2.978 31.694 28.738 -0.036 0.000 1.374 278 Q HN 0.723 nan 8.270 nan 0.000 0.422 279 I N 2.746 123.315 120.570 -0.001 0.000 2.471 279 I HA 0.039 4.211 4.170 0.002 0.000 0.286 279 I C 0.849 176.973 176.117 0.013 0.000 1.079 279 I CA 0.283 61.593 61.300 0.017 0.000 1.398 279 I CB 1.132 39.147 38.000 0.024 0.000 1.403 279 I HN 0.799 nan 8.210 nan 0.000 0.530 280 E N 4.731 124.942 120.200 0.018 0.000 2.162 280 E HA 0.005 4.356 4.350 0.002 0.000 0.193 280 E C 0.094 176.707 176.600 0.022 0.000 0.953 280 E CA 0.763 57.170 56.400 0.012 0.000 0.849 280 E CB 0.459 30.161 29.700 0.004 0.000 0.810 280 E HN 0.624 nan 8.360 nan 0.000 0.470 281 Q N -0.204 119.618 119.800 0.037 0.000 2.353 281 Q HA 0.508 4.849 4.340 0.002 0.000 0.275 281 Q C -1.709 174.332 176.000 0.068 0.000 1.029 281 Q CA -0.351 55.480 55.803 0.045 0.000 0.848 281 Q CB 1.507 30.270 28.738 0.042 0.000 1.390 281 Q HN 0.166 nan 8.270 nan 0.000 0.401 282 I N 3.069 123.680 120.570 0.067 0.000 2.509 282 I HA 0.588 4.759 4.170 0.002 0.000 0.293 282 I C -0.588 175.583 176.117 0.090 0.000 1.020 282 I CA -1.041 60.309 61.300 0.084 0.000 1.088 282 I CB 1.731 39.772 38.000 0.068 0.000 1.267 282 I HN 0.463 nan 8.210 nan 0.000 0.430 283 R N 6.592 127.162 120.500 0.116 0.000 2.439 283 R HA 0.534 4.875 4.340 0.002 0.000 0.310 283 R C -1.203 175.170 176.300 0.122 0.000 0.955 283 R CA -0.869 55.301 56.100 0.117 0.000 0.853 283 R CB 2.228 32.620 30.300 0.154 0.000 1.171 283 R HN 0.409 nan 8.270 nan 0.000 0.449 284 I N 5.180 125.800 120.570 0.084 0.000 2.330 284 I HA 0.310 4.482 4.170 0.002 0.000 0.289 284 I C 0.389 176.491 176.117 -0.026 0.000 1.001 284 I CA -0.741 60.599 61.300 0.068 0.000 1.193 284 I CB 1.267 39.308 38.000 0.069 0.000 1.345 284 I HN 0.389 nan 8.210 nan 0.000 0.461 285 L N 7.061 128.285 121.223 0.001 0.000 2.282 285 L HA 0.313 4.654 4.340 0.002 0.000 0.287 285 L C 1.347 178.087 176.870 -0.217 0.000 1.075 285 L CA -0.356 54.460 54.840 -0.040 0.000 0.839 285 L CB 0.457 42.567 42.059 0.085 0.000 1.219 285 L HN 0.571 nan 8.230 nan 0.000 0.434 286 K N 0.980 121.120 120.400 -0.433 0.000 2.288 286 K HA -0.015 4.306 4.320 0.002 0.000 0.201 286 K C 0.678 177.134 176.600 -0.241 0.000 1.048 286 K CA 0.553 56.349 56.287 -0.817 0.000 0.956 286 K CB 0.177 32.291 32.500 -0.643 0.000 0.746 286 K HN 0.671 nan 8.250 nan 0.000 0.461 287 S N 0.069 115.707 115.700 -0.104 0.000 2.627 287 S HA 0.474 4.945 4.470 0.002 0.000 0.283 287 S C -3.023 171.508 174.600 -0.115 0.000 1.127 287 S CA -1.947 56.219 58.200 -0.056 0.000 0.863 287 S CB 2.161 65.323 63.200 -0.063 0.000 1.121 287 S HN -0.227 nan 8.310 nan 0.000 0.479 288 P HA 0.248 nan 4.420 nan 0.000 0.271 288 P C -0.921 176.250 177.300 -0.215 0.000 1.218 288 P CA -0.238 62.583 63.100 -0.465 0.000 0.780 288 P CB 0.294 31.526 31.700 -0.779 0.000 0.901 289 Q N 2.046 121.741 119.800 -0.175 0.000 2.286 289 Q HA 0.047 4.389 4.340 0.002 0.000 0.267 289 Q C -0.199 175.712 176.000 -0.149 0.000 1.028 289 Q CA 0.170 55.831 55.803 -0.236 0.000 0.901 289 Q CB -0.108 28.329 28.738 -0.502 0.000 1.183 289 Q HN 0.434 nan 8.270 nan 0.000 0.392 290 E N 1.526 121.652 120.200 -0.123 0.000 2.376 290 E HA 0.321 4.673 4.350 0.002 0.000 0.266 290 E C -0.917 175.652 176.600 -0.051 0.000 1.009 290 E CA -0.538 55.819 56.400 -0.071 0.000 0.902 290 E CB 0.976 30.643 29.700 -0.056 0.000 0.972 290 E HN 0.269 nan 8.360 nan 0.000 0.439 291 V N 3.230 123.135 119.914 -0.015 0.000 2.588 291 V HA 0.228 4.350 4.120 0.002 0.000 0.304 291 V C -0.339 175.764 176.094 0.014 0.000 1.042 291 V CA -0.950 61.356 62.300 0.012 0.000 0.877 291 V CB 1.962 33.812 31.823 0.045 0.000 0.996 291 V HN 0.680 nan 8.190 nan 0.000 0.425 292 K N 5.550 125.959 120.400 0.016 0.000 2.219 292 K HA 0.356 4.677 4.320 0.002 0.000 0.258 292 K C -2.478 174.133 176.600 0.018 0.000 1.008 292 K CA -1.207 55.089 56.287 0.015 0.000 0.928 292 K CB 0.355 32.864 32.500 0.016 0.000 0.983 292 K HN 0.406 nan 8.250 nan 0.000 0.484 293 P HA -0.036 nan 4.420 nan 0.000 0.264 293 P C 0.484 177.794 177.300 0.018 0.000 1.193 293 P CA 0.795 63.904 63.100 0.017 0.000 0.763 293 P CB 0.581 32.289 31.700 0.013 0.000 0.810 294 G N 1.971 110.784 108.800 0.022 0.000 2.284 294 G HA2 -0.248 3.713 3.960 0.002 0.000 0.247 294 G HA3 -0.248 3.713 3.960 0.002 0.000 0.247 294 G C 0.169 175.074 174.900 0.008 0.000 1.012 294 G CA -0.055 45.057 45.100 0.020 0.000 0.618 294 G HN 0.559 nan 8.290 nan 0.000 0.521 295 E N 0.845 121.052 120.200 0.011 0.000 2.351 295 E HA 0.612 4.963 4.350 0.002 0.000 0.255 295 E C 0.370 176.968 176.600 -0.002 0.000 1.188 295 E CA -0.097 56.307 56.400 0.008 0.000 0.940 295 E CB 0.610 30.333 29.700 0.038 0.000 1.094 295 E HN 0.590 nan 8.360 nan 0.000 0.474 296 K N 0.599 121.005 120.400 0.011 0.000 2.551 296 K HA 0.542 4.864 4.320 0.002 0.000 0.269 296 K C -1.594 175.142 176.600 0.226 0.000 0.949 296 K CA -0.880 55.438 56.287 0.051 0.000 0.849 296 K CB 2.088 34.466 32.500 -0.202 0.000 1.411 296 K HN 0.670 nan 8.250 nan 0.000 0.432 297 H N 0.194 119.401 119.070 0.228 0.000 2.996 297 H HA 0.181 4.739 4.556 0.003 0.000 0.368 297 H C 0.099 175.601 175.328 0.289 0.000 1.185 297 H CA -0.759 55.422 56.048 0.223 0.000 1.160 297 H CB 1.218 31.043 29.762 0.105 0.000 1.820 297 H HN 0.717 nan 8.280 nan 0.000 0.547 298 Y N 2.217 122.430 120.300 -0.145 0.000 2.333 298 Y HA -0.064 4.488 4.550 0.003 0.000 0.290 298 Y C 1.206 177.219 175.900 0.188 0.000 1.144 298 Y CA 1.451 59.468 58.100 -0.138 0.000 1.228 298 Y CB -0.370 37.966 38.460 -0.206 0.000 0.985 298 Y HN 0.499 nan 8.280 nan 0.000 0.542 299 N N 1.251 119.871 118.700 -0.134 0.000 2.276 299 N HA 0.068 4.810 4.740 0.002 0.000 0.212 299 N C 0.260 175.940 175.510 0.283 0.000 1.127 299 N CA -0.082 53.014 53.050 0.077 0.000 0.834 299 N CB -0.314 38.091 38.487 -0.137 0.000 1.014 299 N HN 0.590 nan 8.380 nan 0.000 0.491 300 M N -1.799 118.015 119.600 0.357 0.000 2.167 300 M HA 0.322 4.804 4.480 0.002 0.000 0.300 300 M C 1.092 177.574 176.300 0.304 0.000 1.171 300 M CA 0.094 55.546 55.300 0.253 0.000 1.171 300 M CB 0.675 33.435 32.600 0.267 0.000 1.396 300 M HN -0.073 nan 8.290 nan 0.000 0.466 301 A N 0.769 123.669 122.820 0.134 0.000 1.897 301 A HA 0.053 4.374 4.320 0.002 0.000 0.215 301 A C 0.934 178.660 177.584 0.237 0.000 1.181 301 A CA 0.929 53.056 52.037 0.150 0.000 0.620 301 A CB -0.219 18.797 19.000 0.026 0.000 0.821 301 A HN 0.773 nan 8.150 nan 0.000 0.443 302 K N 1.108 121.611 120.400 0.172 0.000 2.090 302 K HA 0.383 4.704 4.320 0.002 0.000 0.250 302 K C 0.190 176.850 176.600 0.101 0.000 1.004 302 K CA 0.038 56.395 56.287 0.117 0.000 0.919 302 K CB 0.769 33.301 32.500 0.052 0.000 1.045 302 K HN 0.388 nan 8.250 nan 0.000 0.471 303 S N 0.131 115.824 115.700 -0.012 0.000 2.646 303 S HA 0.419 4.890 4.470 0.002 0.000 0.276 303 S C -0.758 173.524 174.600 -0.530 0.000 1.222 303 S CA -0.649 57.413 58.200 -0.231 0.000 1.014 303 S CB 0.640 63.824 63.200 -0.028 0.000 0.991 303 S HN 0.560 nan 8.310 nan 0.000 0.533 304 Y N 2.146 121.628 120.300 -1.362 0.000 2.425 304 Y HA 0.509 5.060 4.550 0.002 0.000 0.344 304 Y C -2.325 173.234 175.900 -0.569 0.000 0.969 304 Y CA -2.278 55.165 58.100 -1.096 0.000 1.052 304 Y CB 2.543 39.925 38.460 -1.797 0.000 1.215 304 Y HN 0.505 nan 8.280 nan 0.000 0.451 305 P HA 0.032 nan 4.420 nan 0.000 0.245 305 P C -0.903 176.021 177.300 -0.626 0.000 1.203 305 P CA 0.754 63.076 63.100 -1.297 0.000 0.792 305 P CB 0.547 31.640 31.700 -1.012 0.000 0.997 306 N N 1.023 119.496 118.700 -0.379 0.000 2.511 306 N HA 0.100 4.841 4.740 0.002 0.000 0.249 306 N C 0.714 176.126 175.510 -0.163 0.000 0.971 306 N CA -0.315 52.603 53.050 -0.219 0.000 0.938 306 N CB 1.485 39.882 38.487 -0.149 0.000 1.131 306 N HN 0.083 nan 8.380 nan 0.000 0.505 307 E N 1.101 121.220 120.200 -0.134 0.000 2.209 307 E HA -0.203 4.149 4.350 0.002 0.000 0.196 307 E C 1.247 177.819 176.600 -0.047 0.000 0.993 307 E CA 1.028 57.380 56.400 -0.080 0.000 0.819 307 E CB 0.377 30.046 29.700 -0.052 0.000 0.745 307 E HN 0.562 nan 8.360 nan 0.000 0.477 308 E N 0.985 121.156 120.200 -0.048 0.000 2.285 308 E HA -0.070 4.281 4.350 0.002 0.000 0.194 308 E C 0.453 177.037 176.600 -0.026 0.000 0.997 308 E CA 0.597 56.979 56.400 -0.030 0.000 0.845 308 E CB 0.020 29.702 29.700 -0.030 0.000 0.782 308 E HN -0.094 nan 8.360 nan 0.000 0.491 309 K N 1.475 121.855 120.400 -0.034 0.000 2.138 309 K HA 0.056 4.377 4.320 0.002 0.000 0.251 309 K C 0.579 177.169 176.600 -0.016 0.000 1.015 309 K CA -0.128 56.144 56.287 -0.024 0.000 0.917 309 K CB 0.518 33.007 32.500 -0.019 0.000 1.021 309 K HN -0.052 nan 8.250 nan 0.000 0.485 310 D N -0.235 120.148 120.400 -0.029 0.000 2.219 310 D HA -0.046 4.596 4.640 0.002 0.000 0.205 310 D C -0.187 176.091 176.300 -0.037 0.000 0.970 310 D CA 0.964 54.934 54.000 -0.050 0.000 0.851 310 D CB 0.399 41.138 40.800 -0.103 0.000 0.943 310 D HN 0.547 nan 8.370 nan 0.000 0.488 311 A N -1.432 121.390 122.820 0.003 0.000 2.532 311 A HA 0.524 4.845 4.320 0.002 0.000 0.290 311 A C -1.357 176.382 177.584 0.258 0.000 1.143 311 A CA -0.835 51.262 52.037 0.099 0.000 0.728 311 A CB 0.262 19.240 19.000 -0.037 0.000 1.317 311 A HN 0.154 nan 8.150 nan 0.000 0.414 312 W N 0.443 121.868 121.300 0.208 0.000 2.079 312 W HA 0.351 5.013 4.660 0.003 0.000 0.354 312 W C 0.615 177.273 176.519 0.231 0.000 1.302 312 W CA 1.238 58.727 57.345 0.239 0.000 1.281 312 W CB 0.335 29.974 29.460 0.297 0.000 1.165 312 W HN 0.792 nan 8.180 nan 0.000 0.603 313 D N 0.682 121.311 120.400 0.382 0.000 2.450 313 D HA -0.029 4.612 4.640 0.002 0.000 0.247 313 D C 0.881 177.295 176.300 0.190 0.000 1.162 313 D CA 0.066 54.199 54.000 0.221 0.000 0.879 313 D CB 1.277 42.170 40.800 0.155 0.000 1.163 313 D HN 0.200 nan 8.370 nan 0.000 0.472 314 V N 4.433 124.301 119.914 -0.077 0.000 2.343 314 V HA -0.221 3.901 4.120 0.002 0.000 0.247 314 V C 1.901 177.848 176.094 -0.244 0.000 1.051 314 V CA 1.810 63.855 62.300 -0.426 0.000 1.036 314 V CB -0.347 30.937 31.823 -0.899 0.000 0.654 314 V HN 0.637 nan 8.190 nan 0.000 0.451 315 K N -0.685 119.634 120.400 -0.135 0.000 2.057 315 K HA -0.123 4.199 4.320 0.002 0.000 0.207 315 K C 2.144 178.745 176.600 0.002 0.000 1.049 315 K CA 1.908 58.136 56.287 -0.098 0.000 0.931 315 K CB -0.287 32.177 32.500 -0.059 0.000 0.714 315 K HN 0.426 nan 8.250 nan 0.000 0.440 316 M N 0.412 120.086 119.600 0.122 0.000 2.229 316 M HA -0.135 4.347 4.480 0.002 0.000 0.264 316 M C 2.160 178.596 176.300 0.226 0.000 1.063 316 M CA 1.028 56.487 55.300 0.266 0.000 1.114 316 M CB -0.197 32.684 32.600 0.467 0.000 1.387 316 M HN 0.116 nan 8.290 nan 0.000 0.420 317 L N 0.374 121.653 121.223 0.093 0.000 2.072 317 L HA -0.110 4.232 4.340 0.002 0.000 0.205 317 L C 2.110 178.841 176.870 -0.232 0.000 1.079 317 L CA 1.443 56.058 54.840 -0.374 0.000 0.752 317 L CB -0.654 41.193 42.059 -0.354 0.000 0.906 317 L HN 0.178 nan 8.230 nan 0.000 0.436 318 L N -0.174 120.960 121.223 -0.148 0.000 2.012 318 L HA -0.216 4.125 4.340 0.002 0.000 0.210 318 L C 2.377 179.292 176.870 0.073 0.000 1.073 318 L CA 1.875 56.666 54.840 -0.083 0.000 0.748 318 L CB -0.711 41.218 42.059 -0.217 0.000 0.891 318 L HN 0.390 nan 8.230 nan 0.000 0.431 319 E N -1.154 119.094 120.200 0.081 0.000 2.051 319 E HA -0.303 4.048 4.350 0.002 0.000 0.192 319 E C 2.159 178.812 176.600 0.088 0.000 0.991 319 E CA 1.368 57.848 56.400 0.134 0.000 0.799 319 E CB -0.140 29.623 29.700 0.106 0.000 0.748 319 E HN 0.485 nan 8.360 nan 0.000 0.449 320 Q N 0.210 120.031 119.800 0.035 0.000 2.084 320 Q HA -0.187 4.154 4.340 0.002 0.000 0.202 320 Q C 1.810 177.830 176.000 0.033 0.000 0.978 320 Q CA 1.390 57.210 55.803 0.029 0.000 0.844 320 Q CB -0.387 28.299 28.738 -0.087 0.000 0.898 320 Q HN 0.306 nan 8.270 nan 0.000 0.426 321 F N 0.290 120.092 119.950 -0.248 0.000 2.095 321 F HA -0.194 4.334 4.527 0.002 0.000 0.298 321 F C 2.066 177.698 175.800 -0.281 0.000 1.104 321 F CA 1.981 59.686 58.000 -0.492 0.000 1.232 321 F CB -0.739 37.920 39.000 -0.567 0.000 0.987 321 F HN 0.045 nan 8.300 nan 0.000 0.475 322 S N 0.386 115.949 115.700 -0.228 0.000 2.382 322 S HA -0.215 4.257 4.470 0.002 0.000 0.228 322 S C 1.854 176.360 174.600 -0.155 0.000 1.027 322 S CA 1.357 59.411 58.200 -0.243 0.000 0.991 322 S CB -1.006 62.196 63.200 0.004 0.000 0.823 322 S HN 0.522 nan 8.310 nan 0.000 0.469 323 F N 2.811 122.661 119.950 -0.167 0.000 2.075 323 F HA -0.154 4.375 4.527 0.002 0.000 0.297 323 F C 1.885 177.614 175.800 -0.119 0.000 1.113 323 F CA 1.632 59.561 58.000 -0.119 0.000 1.218 323 F CB -0.306 38.648 39.000 -0.078 0.000 0.984 323 F HN 0.092 nan 8.300 nan 0.000 0.472 324 D N -0.074 120.306 120.400 -0.033 0.000 2.224 324 D HA -0.078 4.563 4.640 0.002 0.000 0.205 324 D C 1.782 178.012 176.300 -0.118 0.000 0.965 324 D CA 1.029 54.999 54.000 -0.049 0.000 0.852 324 D CB -0.026 40.803 40.800 0.050 0.000 0.947 324 D HN 0.341 nan 8.370 nan 0.000 0.494 325 I N 0.266 120.657 120.570 -0.298 0.000 3.904 325 I HA 0.138 4.309 4.170 0.002 0.000 0.333 325 I C 1.814 177.780 176.117 -0.250 0.000 1.361 325 I CA -0.072 61.048 61.300 -0.301 0.000 1.116 325 I CB 0.119 37.728 38.000 -0.651 0.000 1.028 325 I HN -0.196 nan 8.210 nan 0.000 0.398 326 A N 0.177 122.865 122.820 -0.220 0.000 1.903 326 A HA -0.245 4.076 4.320 0.002 0.000 0.219 326 A C 2.270 179.845 177.584 -0.015 0.000 1.191 326 A CA 1.916 53.904 52.037 -0.082 0.000 0.638 326 A CB -0.497 18.425 19.000 -0.131 0.000 0.823 326 A HN 0.419 nan 8.150 nan 0.000 0.451 327 E N -0.086 120.079 120.200 -0.058 0.000 2.070 327 E HA -0.216 4.136 4.350 0.002 0.000 0.197 327 E C 2.013 178.570 176.600 -0.070 0.000 1.004 327 E CA 1.797 58.175 56.400 -0.037 0.000 0.805 327 E CB -0.300 29.379 29.700 -0.036 0.000 0.744 327 E HN 0.820 nan 8.360 nan 0.000 0.451 328 E N -0.017 120.136 120.200 -0.078 0.000 2.158 328 E HA -0.043 4.309 4.350 0.002 0.000 0.191 328 E C 2.005 178.532 176.600 -0.122 0.000 0.982 328 E CA 0.674 57.029 56.400 -0.076 0.000 0.823 328 E CB -0.082 29.596 29.700 -0.037 0.000 0.766 328 E HN 0.184 nan 8.360 nan 0.000 0.468 329 A N 1.888 124.612 122.820 -0.158 0.000 2.019 329 A HA -0.188 4.133 4.320 0.002 0.000 0.219 329 A C 2.322 179.686 177.584 -0.367 0.000 1.164 329 A CA 1.664 53.584 52.037 -0.196 0.000 0.644 329 A CB -0.618 18.285 19.000 -0.161 0.000 0.805 329 A HN 0.306 nan 8.150 nan 0.000 0.449 330 S N -0.306 115.085 115.700 -0.515 0.000 2.474 330 S HA -0.078 4.393 4.470 0.002 0.000 0.235 330 S C 1.459 175.805 174.600 -0.424 0.000 0.997 330 S CA 1.261 58.952 58.200 -0.847 0.000 0.949 330 S CB -0.266 62.586 63.200 -0.581 0.000 0.766 330 S HN 0.651 nan 8.310 nan 0.000 0.517 331 K N 0.884 121.136 120.400 -0.247 0.000 2.367 331 K HA 0.257 4.579 4.320 0.002 0.000 0.194 331 K C 0.397 176.932 176.600 -0.108 0.000 1.027 331 K CA 0.297 56.497 56.287 -0.144 0.000 1.075 331 K CB 0.799 33.243 32.500 -0.092 0.000 0.845 331 K HN 0.501 nan 8.250 nan 0.000 0.529 332 V N -3.355 116.487 119.914 -0.120 0.000 3.126 332 V HA 0.230 4.352 4.120 0.002 0.000 0.314 332 V C 1.224 177.278 176.094 -0.067 0.000 1.138 332 V CA -1.266 60.992 62.300 -0.069 0.000 1.034 332 V CB 1.278 33.078 31.823 -0.038 0.000 1.075 332 V HN 0.131 nan 8.190 nan 0.000 0.442 333 c N 1.338 119.920 118.600 -0.031 0.000 2.453 333 c HA 0.317 4.888 4.570 0.002 0.000 0.277 333 c C 0.645 174.734 174.090 -0.002 0.000 1.262 333 c CA 0.900 57.224 56.329 -0.008 0.000 1.718 333 c CB -1.389 41.114 42.510 -0.012 0.000 2.031 333 c HN 0.693 nan 8.230 nan 0.000 0.480 334 L N -0.267 120.966 121.223 0.016 0.000 2.465 334 L HA 0.648 4.989 4.340 0.002 0.000 0.257 334 L C -0.633 176.295 176.870 0.097 0.000 0.988 334 L CA -0.373 54.508 54.840 0.069 0.000 0.827 334 L CB 1.779 43.908 42.059 0.117 0.000 1.397 334 L HN 0.125 nan 8.230 nan 0.000 0.410 335 A N 0.434 123.341 122.820 0.145 0.000 2.342 335 A HA 0.724 5.046 4.320 0.002 0.000 0.323 335 A C -1.465 176.316 177.584 0.328 0.000 1.125 335 A CA -0.364 51.798 52.037 0.208 0.000 0.785 335 A CB 1.085 20.150 19.000 0.108 0.000 1.221 335 A HN 0.757 nan 8.150 nan 0.000 0.463 336 H N 2.374 121.553 119.070 0.181 0.000 2.667 336 H HA 0.479 5.037 4.556 0.003 0.000 0.353 336 H C -1.925 173.236 175.328 -0.279 0.000 1.072 336 H CA -0.515 55.498 56.048 -0.058 0.000 1.214 336 H CB 1.781 31.472 29.762 -0.118 0.000 1.600 336 H HN 0.607 nan 8.280 nan 0.000 0.527 337 L N 5.708 126.347 121.223 -0.974 0.000 2.272 337 L HA 0.395 4.737 4.340 0.002 0.000 0.289 337 L C -1.641 174.802 176.870 -0.711 0.000 1.032 337 L CA -0.113 54.147 54.840 -0.968 0.000 0.810 337 L CB 0.070 41.170 42.059 -1.598 0.000 1.205 337 L HN 0.339 nan 8.230 nan 0.000 0.422 338 F N 3.884 123.668 119.950 -0.277 0.000 2.411 338 F HA 0.641 5.170 4.527 0.002 0.000 0.352 338 F C 0.711 176.427 175.800 -0.141 0.000 1.123 338 F CA -0.253 57.580 58.000 -0.278 0.000 1.044 338 F CB 1.888 40.454 39.000 -0.725 0.000 1.135 338 F HN 0.560 nan 8.300 nan 0.000 0.461 339 T N 2.061 116.748 114.554 0.221 0.000 2.864 339 T HA 0.478 4.829 4.350 0.002 0.000 0.289 339 T C -2.030 172.926 174.700 0.425 0.000 1.082 339 T CA -0.495 61.779 62.100 0.289 0.000 1.009 339 T CB 1.088 70.019 68.868 0.105 0.000 1.234 339 T HN 0.441 nan 8.240 nan 0.000 0.526 340 Y N 2.624 123.000 120.300 0.127 0.000 2.628 340 Y HA 0.451 5.002 4.550 0.002 0.000 0.354 340 Y C -0.765 175.038 175.900 -0.162 0.000 1.061 340 Y CA -0.458 57.646 58.100 0.006 0.000 1.251 340 Y CB 0.316 38.800 38.460 0.039 0.000 1.098 340 Y HN 0.685 nan 8.280 nan 0.000 0.626 341 Q N 1.567 121.063 119.800 -0.507 0.000 2.353 341 Q HA 0.309 4.650 4.340 0.002 0.000 0.275 341 Q C -1.891 173.647 176.000 -0.770 0.000 1.029 341 Q CA -1.059 54.411 55.803 -0.555 0.000 0.848 341 Q CB 2.012 30.513 28.738 -0.395 0.000 1.390 341 Q HN 0.297 nan 8.270 nan 0.000 0.401 342 D N 2.450 122.524 120.400 -0.543 0.000 2.517 342 D HA 0.240 4.881 4.640 0.002 0.000 0.220 342 D C -0.862 175.263 176.300 -0.291 0.000 1.158 342 D CA -0.339 53.408 54.000 -0.422 0.000 0.992 342 D CB -0.209 40.413 40.800 -0.298 0.000 1.058 342 D HN 0.274 nan 8.370 nan 0.000 0.516 343 F N 1.560 121.444 119.950 -0.110 0.000 2.635 343 F HA -0.017 4.512 4.527 0.002 0.000 0.379 343 F C 1.511 177.240 175.800 -0.119 0.000 1.094 343 F CA -0.064 57.889 58.000 -0.078 0.000 1.300 343 F CB 0.081 39.043 39.000 -0.064 0.000 1.035 343 F HN 0.171 nan 8.300 nan 0.000 0.581 344 D N 3.585 124.058 120.400 0.122 0.000 2.419 344 D HA 0.013 4.654 4.640 0.002 0.000 0.236 344 D C 0.938 177.227 176.300 -0.017 0.000 1.165 344 D CA 0.551 54.561 54.000 0.017 0.000 0.882 344 D CB 0.257 41.072 40.800 0.025 0.000 1.201 344 D HN 0.501 nan 8.370 nan 0.000 0.443 345 M N 0.971 120.538 119.600 -0.056 0.000 2.360 345 M HA -0.256 4.225 4.480 0.002 0.000 0.202 345 M C 0.999 177.258 176.300 -0.068 0.000 0.390 345 M CA 0.961 56.240 55.300 -0.036 0.000 0.470 345 M CB -2.134 30.469 32.600 0.004 0.000 1.637 345 M HN 0.844 nan 8.290 nan 0.000 0.885 346 G N -0.980 107.661 108.800 -0.265 0.000 2.184 346 G HA2 -0.266 3.696 3.960 0.002 0.000 0.264 346 G HA3 -0.266 3.696 3.960 0.002 0.000 0.264 346 G C 0.155 175.002 174.900 -0.089 0.000 0.975 346 G CA 0.688 45.621 45.100 -0.277 0.000 0.642 346 G HN 0.556 nan 8.290 nan 0.000 0.536 347 T N 0.734 115.273 114.554 -0.025 0.000 2.928 347 T HA 0.437 4.788 4.350 0.002 0.000 0.305 347 T C 1.732 176.506 174.700 0.123 0.000 1.035 347 T CA 0.577 62.696 62.100 0.031 0.000 1.145 347 T CB 1.293 70.157 68.868 -0.006 0.000 0.963 347 T HN 0.244 nan 8.240 nan 0.000 0.545 348 L N 1.731 123.013 121.223 0.098 0.000 2.537 348 L HA 0.430 4.771 4.340 0.002 0.000 0.224 348 L C 1.322 178.301 176.870 0.182 0.000 1.065 348 L CA 0.053 54.982 54.840 0.148 0.000 0.860 348 L CB 0.240 42.350 42.059 0.085 0.000 1.086 348 L HN 0.812 nan 8.230 nan 0.000 0.482 349 G N -0.622 108.224 108.800 0.077 0.000 2.550 349 G HA2 0.565 4.526 3.960 0.002 0.000 0.293 349 G HA3 0.565 4.526 3.960 0.002 0.000 0.293 349 G C -2.410 172.466 174.900 -0.041 0.000 1.402 349 G CA -0.319 44.803 45.100 0.038 0.000 0.784 349 G HN -0.195 nan 8.290 nan 0.000 0.482 350 L N -0.758 120.422 121.223 -0.072 0.000 2.582 350 L HA 0.930 5.272 4.340 0.002 0.000 0.257 350 L C -0.723 176.091 176.870 -0.093 0.000 0.974 350 L CA 0.004 54.782 54.840 -0.104 0.000 0.851 350 L CB 2.105 44.008 42.059 -0.260 0.000 1.424 350 L HN 1.800 nan 8.230 nan 0.000 0.412 351 A N 1.648 124.398 122.820 -0.117 0.000 2.604 351 A HA 0.670 4.992 4.320 0.002 0.000 0.295 351 A C -2.072 175.394 177.584 -0.196 0.000 1.067 351 A CA -0.480 51.509 52.037 -0.081 0.000 0.683 351 A CB 0.763 19.883 19.000 0.200 0.000 1.281 351 A HN 0.496 nan 8.150 nan 0.000 0.407 352 Y N 0.549 120.869 120.300 0.033 0.000 2.346 352 Y HA 0.381 4.932 4.550 0.002 0.000 0.330 352 Y C 0.798 176.719 175.900 0.034 0.000 1.178 352 Y CA 0.094 58.203 58.100 0.014 0.000 1.331 352 Y CB 0.962 39.454 38.460 0.053 0.000 1.253 352 Y HN 0.403 nan 8.280 nan 0.000 0.529 353 V N 3.748 123.751 119.914 0.147 0.000 2.530 353 V HA 0.359 4.481 4.120 0.002 0.000 0.282 353 V C 0.830 176.995 176.094 0.119 0.000 1.048 353 V CA -0.592 61.779 62.300 0.117 0.000 0.997 353 V CB 0.620 32.465 31.823 0.037 0.000 0.987 353 V HN 0.971 nan 8.190 nan 0.000 0.477 354 G N 2.979 111.843 108.800 0.105 0.000 2.616 354 G HA2 0.514 4.475 3.960 0.002 0.000 0.268 354 G HA3 0.514 4.475 3.960 0.002 0.000 0.268 354 G C -0.215 174.686 174.900 0.002 0.000 1.213 354 G CA 0.034 45.157 45.100 0.038 0.000 0.926 354 G HN 0.904 nan 8.290 nan 0.000 0.523 355 S N -0.821 114.851 115.700 -0.046 0.000 2.565 355 S HA 0.606 5.077 4.470 0.002 0.000 0.269 355 S C -2.241 172.295 174.600 -0.108 0.000 1.153 355 S CA -0.909 57.254 58.200 -0.061 0.000 0.835 355 S CB 2.172 65.347 63.200 -0.041 0.000 1.122 355 S HN 0.233 nan 8.310 nan 0.000 0.462 356 P HA 0.083 nan 4.420 nan 0.000 0.231 356 P C -0.148 177.072 177.300 -0.133 0.000 1.168 356 P CA 0.259 63.267 63.100 -0.152 0.000 0.779 356 P CB -0.118 31.486 31.700 -0.160 0.000 0.844 357 R N 0.345 120.782 120.500 -0.106 0.000 2.504 357 R HA 0.154 4.496 4.340 0.002 0.000 0.291 357 R C 1.679 177.907 176.300 -0.119 0.000 0.974 357 R CA 0.201 56.242 56.100 -0.098 0.000 1.077 357 R CB 0.061 30.317 30.300 -0.074 0.000 0.926 357 R HN 0.042 nan 8.270 nan 0.000 0.407 358 A N 4.064 126.815 122.820 -0.115 0.000 1.881 358 A HA -0.270 4.051 4.320 0.002 0.000 0.219 358 A C 1.322 178.812 177.584 -0.156 0.000 1.215 358 A CA 1.821 53.784 52.037 -0.124 0.000 0.648 358 A CB -0.281 18.658 19.000 -0.103 0.000 0.832 358 A HN 0.735 nan 8.150 nan 0.000 0.455 359 N N 0.193 118.798 118.700 -0.158 0.000 2.370 359 N HA 0.042 4.783 4.740 0.002 0.000 0.198 359 N C 0.481 175.799 175.510 -0.319 0.000 1.156 359 N CA 0.719 53.632 53.050 -0.229 0.000 0.839 359 N CB -0.239 38.162 38.487 -0.143 0.000 0.989 359 N HN 0.524 nan 8.380 nan 0.000 0.468 360 S N 1.275 116.842 115.700 -0.222 0.000 2.573 360 S HA -0.080 4.391 4.470 0.002 0.000 0.297 360 S C -0.196 174.228 174.600 -0.292 0.000 1.280 360 S CA 0.089 58.188 58.200 -0.168 0.000 1.061 360 S CB 0.110 63.241 63.200 -0.115 0.000 0.812 360 S HN 0.274 nan 8.310 nan 0.000 0.500 361 H N 2.721 121.710 119.070 -0.135 0.000 2.685 361 H HA 0.594 5.152 4.556 0.003 0.000 0.307 361 H C 0.596 175.887 175.328 -0.061 0.000 1.017 361 H CA -0.186 55.756 56.048 -0.177 0.000 1.237 361 H CB 0.933 30.451 29.762 -0.407 0.000 1.409 361 H HN 1.085 nan 8.280 nan 0.000 0.488 362 G N 1.224 110.046 108.800 0.038 0.000 2.306 362 G HA2 0.364 4.326 3.960 0.002 0.000 0.340 362 G HA3 0.364 4.326 3.960 0.002 0.000 0.340 362 G C -0.005 174.938 174.900 0.072 0.000 1.630 362 G CA -0.034 45.103 45.100 0.063 0.000 0.937 362 G HN 0.928 nan 8.290 nan 0.000 0.693 363 G N -0.815 108.065 108.800 0.134 0.000 2.593 363 G HA2 0.262 4.223 3.960 0.002 0.000 0.237 363 G HA3 0.262 4.223 3.960 0.002 0.000 0.237 363 G C 0.792 175.713 174.900 0.036 0.000 1.312 363 G CA 0.692 45.856 45.100 0.107 0.000 0.896 363 G HN 2.457 nan 8.290 nan 0.000 0.574 364 V N -2.430 117.463 119.914 -0.035 0.000 2.720 364 V HA 0.364 4.486 4.120 0.002 0.000 0.307 364 V C 1.220 177.278 176.094 -0.061 0.000 1.071 364 V CA 0.008 62.260 62.300 -0.080 0.000 1.199 364 V CB -0.619 31.075 31.823 -0.214 0.000 0.900 364 V HN 2.477 nan 8.190 nan 0.000 0.494 365 c N 4.309 122.894 118.600 -0.026 0.000 0.326 365 c HA -0.046 4.525 4.570 0.002 0.000 0.051 365 c C -1.846 172.233 174.090 -0.019 0.000 0.198 365 c CA -0.511 55.798 56.329 -0.033 0.000 0.847 365 c CB -1.803 40.666 42.510 -0.068 0.000 3.166 365 c HN 1.116 nan 8.230 nan 0.000 1.095 366 P HA 0.330 nan 4.420 nan 0.000 0.271 366 P C -0.481 176.918 177.300 0.164 0.000 1.226 366 P CA 0.593 63.727 63.100 0.058 0.000 0.765 366 P CB 0.543 32.051 31.700 -0.321 0.000 0.835 367 K N 2.478 123.003 120.400 0.209 0.000 2.756 367 K HA 0.427 4.748 4.320 0.002 0.000 0.218 367 K C -0.344 176.218 176.600 -0.063 0.000 1.057 367 K CA -0.629 55.662 56.287 0.006 0.000 1.056 367 K CB 1.775 34.151 32.500 -0.208 0.000 1.235 367 K HN 0.520 nan 8.250 nan 0.000 0.547 368 A N 2.233 124.983 122.820 -0.116 0.000 2.587 368 A HA 0.040 4.361 4.320 0.002 0.000 0.233 368 A C -0.776 176.723 177.584 -0.143 0.000 1.049 368 A CA 0.776 52.586 52.037 -0.379 0.000 0.754 368 A CB -0.073 18.682 19.000 -0.408 0.000 0.977 368 A HN 0.525 nan 8.150 nan 0.000 0.509 369 Y N 0.030 120.231 120.300 -0.165 0.000 2.377 369 Y HA 0.414 4.966 4.550 0.003 0.000 0.339 369 Y C -0.124 175.729 175.900 -0.079 0.000 1.011 369 Y CA -0.044 57.990 58.100 -0.110 0.000 1.093 369 Y CB 1.468 39.816 38.460 -0.187 0.000 1.201 369 Y HN 0.675 nan 8.280 nan 0.000 0.455 370 Y N 2.518 122.854 120.300 0.060 0.000 2.319 370 Y HA 0.370 4.921 4.550 0.002 0.000 0.328 370 Y C -0.037 175.875 175.900 0.021 0.000 1.133 370 Y CA -0.543 57.561 58.100 0.006 0.000 1.265 370 Y CB 1.123 39.586 38.460 0.004 0.000 1.218 370 Y HN 0.454 nan 8.280 nan 0.000 0.508 371 S N 8.477 123.754 115.700 -0.706 0.000 2.594 371 S HA 0.511 4.983 4.470 0.002 0.000 0.322 371 S C -3.053 171.145 174.600 -0.671 0.000 1.085 371 S CA -1.834 56.077 58.200 -0.481 0.000 1.116 371 S CB 0.452 63.562 63.200 -0.151 0.000 0.979 371 S HN 0.495 nan 8.310 nan 0.000 0.465 372 P HA 0.346 nan 4.420 nan 0.000 0.281 372 P C -0.819 176.409 177.300 -0.119 0.000 1.286 372 P CA 0.023 62.987 63.100 -0.226 0.000 0.772 372 P CB 0.708 32.382 31.700 -0.044 0.000 0.862 373 V N 3.029 122.903 119.914 -0.066 0.000 2.940 373 V HA 0.044 4.165 4.120 0.002 0.000 0.418 373 V C 1.046 177.207 176.094 0.112 0.000 0.680 373 V CA 0.868 63.165 62.300 -0.004 0.000 1.940 373 V CB -1.236 30.554 31.823 -0.055 0.000 2.440 373 V HN 0.908 nan 8.190 nan 0.000 0.483 374 G N 2.926 111.809 108.800 0.137 0.000 2.352 374 G HA2 -0.171 3.790 3.960 0.002 0.000 0.204 374 G HA3 -0.171 3.790 3.960 0.002 0.000 0.204 374 G C 0.309 175.209 174.900 0.000 0.000 1.004 374 G CA 0.285 45.492 45.100 0.177 0.000 0.648 374 G HN 1.435 nan 8.290 nan 0.000 0.491 375 K N -0.782 119.584 120.400 -0.057 0.000 3.129 375 K HA -0.191 4.130 4.320 0.002 0.000 0.273 375 K C 0.245 176.844 176.600 -0.002 0.000 1.123 375 K CA 1.777 58.049 56.287 -0.025 0.000 0.800 375 K CB -0.759 31.774 32.500 0.055 0.000 1.238 375 K HN 0.581 nan 8.250 nan 0.000 0.492 376 K N 0.051 120.360 120.400 -0.151 0.000 2.614 376 K HA 0.302 4.624 4.320 0.002 0.000 0.293 376 K C -1.330 175.230 176.600 -0.067 0.000 1.045 376 K CA -0.815 55.465 56.287 -0.011 0.000 0.880 376 K CB 0.928 33.395 32.500 -0.054 0.000 1.552 376 K HN -0.041 nan 8.250 nan 0.000 0.404 377 N N 1.700 120.387 118.700 -0.020 0.000 2.472 377 N HA 0.360 5.102 4.740 0.002 0.000 0.277 377 N C -0.162 175.173 175.510 -0.292 0.000 1.081 377 N CA -0.194 52.776 53.050 -0.133 0.000 0.973 377 N CB 0.366 38.765 38.487 -0.145 0.000 1.105 377 N HN 0.437 nan 8.380 nan 0.000 0.470 378 I N -0.911 119.440 120.570 -0.365 0.000 2.646 378 I HA 0.555 4.726 4.170 0.002 0.000 0.299 378 I C -1.318 174.521 176.117 -0.463 0.000 1.036 378 I CA -0.949 60.167 61.300 -0.307 0.000 1.074 378 I CB 1.444 39.375 38.000 -0.114 0.000 1.258 378 I HN 0.205 nan 8.210 nan 0.000 0.430 379 Y N 4.892 125.171 120.300 -0.034 0.000 2.364 379 Y HA 0.512 5.063 4.550 0.002 0.000 0.340 379 Y C 0.123 175.975 175.900 -0.080 0.000 0.975 379 Y CA -0.928 57.152 58.100 -0.033 0.000 1.089 379 Y CB 1.964 40.392 38.460 -0.053 0.000 1.192 379 Y HN 0.441 nan 8.280 nan 0.000 0.454 380 L N 4.005 125.227 121.223 -0.002 0.000 3.001 380 L HA 0.179 4.521 4.340 0.002 0.000 0.234 380 L C 0.206 177.074 176.870 -0.003 0.000 1.321 380 L CA -0.216 54.475 54.840 -0.247 0.000 1.138 380 L CB -0.543 41.070 42.059 -0.743 0.000 1.503 380 L HN 0.645 nan 8.230 nan 0.000 0.487 381 N N -0.062 118.698 118.700 0.100 0.000 2.994 381 N HA 0.033 4.774 4.740 0.002 0.000 0.306 381 N C -0.163 175.452 175.510 0.175 0.000 1.348 381 N CA -0.205 52.918 53.050 0.122 0.000 1.109 381 N CB 0.337 38.865 38.487 0.068 0.000 1.415 381 N HN 0.281 nan 8.380 nan 0.000 0.529 382 S N -1.910 113.957 115.700 0.279 0.000 2.599 382 S HA 0.944 5.416 4.470 0.002 0.000 0.287 382 S C -0.217 174.539 174.600 0.260 0.000 1.105 382 S CA -0.549 57.832 58.200 0.302 0.000 0.899 382 S CB 2.275 65.669 63.200 0.324 0.000 1.100 382 S HN 0.451 nan 8.310 nan 0.000 0.482 383 G N 0.053 108.904 108.800 0.086 0.000 2.660 383 G HA2 0.672 4.634 3.960 0.002 0.000 0.290 383 G HA3 0.672 4.634 3.960 0.002 0.000 0.290 383 G C -1.742 172.719 174.900 -0.731 0.000 1.432 383 G CA -0.537 44.491 45.100 -0.120 0.000 0.807 383 G HN 1.573 nan 8.290 nan 0.000 0.485 384 L N -2.500 118.323 121.223 -0.667 0.000 2.465 384 L HA 0.974 5.316 4.340 0.002 0.000 0.257 384 L C -0.597 176.053 176.870 -0.366 0.000 0.988 384 L CA -0.807 53.536 54.840 -0.828 0.000 0.827 384 L CB 1.895 43.628 42.059 -0.545 0.000 1.397 384 L HN 0.463 nan 8.230 nan 0.000 0.410 385 T N 0.748 115.141 114.554 -0.267 0.000 2.881 385 T HA 0.620 4.972 4.350 0.002 0.000 0.290 385 T C -0.913 173.873 174.700 0.144 0.000 1.000 385 T CA -0.495 61.637 62.100 0.053 0.000 0.978 385 T CB 1.615 70.563 68.868 0.133 0.000 0.997 385 T HN 0.837 nan 8.240 nan 0.000 0.443 386 S N 1.208 117.044 115.700 0.227 0.000 2.509 386 S HA 0.531 5.003 4.470 0.002 0.000 0.297 386 S C 0.977 175.689 174.600 0.187 0.000 1.118 386 S CA -0.563 57.739 58.200 0.170 0.000 1.074 386 S CB 0.827 64.009 63.200 -0.030 0.000 1.038 386 S HN 0.822 nan 8.310 nan 0.000 0.498 387 T N 0.915 115.612 114.554 0.239 0.000 3.214 387 T HA 0.351 4.703 4.350 0.002 0.000 0.264 387 T C 0.099 174.809 174.700 0.017 0.000 1.012 387 T CA -0.377 61.870 62.100 0.245 0.000 0.901 387 T CB -0.307 68.807 68.868 0.410 0.000 1.070 387 T HN 0.506 nan 8.240 nan 0.000 0.561 388 K N 1.255 121.447 120.400 -0.346 0.000 2.292 388 K HA 0.578 4.899 4.320 0.002 0.000 0.257 388 K C -1.643 174.764 176.600 -0.322 0.000 0.940 388 K CA -0.732 55.194 56.287 -0.602 0.000 0.811 388 K CB 1.046 32.712 32.500 -1.390 0.000 1.120 388 K HN 0.087 nan 8.250 nan 0.000 0.428 389 N N 2.700 121.289 118.700 -0.186 0.000 2.452 389 N HA 0.208 4.950 4.740 0.002 0.000 0.277 389 N C -1.719 173.781 175.510 -0.016 0.000 1.078 389 N CA -0.232 52.732 53.050 -0.144 0.000 0.947 389 N CB 0.503 38.968 38.487 -0.036 0.000 1.655 389 N HN 0.650 nan 8.380 nan 0.000 0.490 390 Y N 1.441 121.703 120.300 -0.064 0.000 3.477 390 Y HA -0.182 4.370 4.550 0.002 0.000 0.216 390 Y C 1.359 177.228 175.900 -0.052 0.000 1.296 390 Y CA 1.387 59.461 58.100 -0.043 0.000 1.535 390 Y CB -1.624 36.823 38.460 -0.021 0.000 1.482 390 Y HN 0.939 nan 8.280 nan 0.000 0.597 391 G N -0.317 108.483 108.800 -0.000 0.000 2.198 391 G HA2 -0.296 3.665 3.960 0.002 0.000 0.260 391 G HA3 -0.296 3.665 3.960 0.002 0.000 0.260 391 G C 0.097 175.000 174.900 0.005 0.000 1.025 391 G CA 0.626 45.716 45.100 -0.017 0.000 0.769 391 G HN 0.535 nan 8.290 nan 0.000 0.507 392 K N -1.079 119.324 120.400 0.005 0.000 2.533 392 K HA 0.557 4.879 4.320 0.002 0.000 0.272 392 K C -0.422 176.210 176.600 0.054 0.000 0.985 392 K CA -0.793 55.522 56.287 0.047 0.000 0.876 392 K CB 1.375 33.911 32.500 0.061 0.000 1.452 392 K HN 0.031 nan 8.250 nan 0.000 0.439 393 T N 2.304 116.938 114.554 0.132 0.000 2.832 393 T HA 0.272 4.623 4.350 0.002 0.000 0.296 393 T C 0.589 175.363 174.700 0.124 0.000 0.968 393 T CA -0.562 61.653 62.100 0.192 0.000 1.107 393 T CB -0.056 68.931 68.868 0.198 0.000 0.916 393 T HN 0.440 nan 8.240 nan 0.000 0.517 394 I N 1.150 121.798 120.570 0.129 0.000 3.079 394 I HA 0.415 4.587 4.170 0.002 0.000 0.295 394 I C 0.204 176.399 176.117 0.129 0.000 1.094 394 I CA -1.005 60.366 61.300 0.118 0.000 1.295 394 I CB 0.345 38.420 38.000 0.126 0.000 1.443 394 I HN 0.432 nan 8.210 nan 0.000 0.607 395 L N 2.647 123.934 121.223 0.108 0.000 2.483 395 L HA 0.057 4.398 4.340 0.002 0.000 0.275 395 L C 1.720 178.672 176.870 0.138 0.000 1.220 395 L CA -0.100 54.802 54.840 0.103 0.000 0.833 395 L CB 0.348 42.449 42.059 0.070 0.000 1.102 395 L HN 0.788 nan 8.230 nan 0.000 0.490 396 T N 0.333 114.971 114.554 0.140 0.000 2.720 396 T HA -0.193 4.158 4.350 0.002 0.000 0.268 396 T C 1.682 176.443 174.700 0.101 0.000 1.037 396 T CA 2.012 64.203 62.100 0.150 0.000 1.144 396 T CB -0.166 68.761 68.868 0.098 0.000 0.864 396 T HN 0.664 nan 8.240 nan 0.000 0.444 397 K N 1.417 121.858 120.400 0.069 0.000 2.211 397 K HA -0.011 4.311 4.320 0.002 0.000 0.203 397 K C 1.958 178.598 176.600 0.066 0.000 1.050 397 K CA 1.273 57.589 56.287 0.049 0.000 0.945 397 K CB -0.126 32.387 32.500 0.022 0.000 0.732 397 K HN 0.339 nan 8.250 nan 0.000 0.451 398 E N 1.167 121.418 120.200 0.084 0.000 2.072 398 E HA -0.108 4.244 4.350 0.002 0.000 0.190 398 E C 2.216 178.896 176.600 0.132 0.000 0.982 398 E CA 1.001 57.458 56.400 0.095 0.000 0.803 398 E CB -0.151 29.606 29.700 0.095 0.000 0.755 398 E HN 0.484 nan 8.360 nan 0.000 0.453 399 A N 1.790 124.717 122.820 0.177 0.000 1.902 399 A HA -0.230 4.091 4.320 0.002 0.000 0.217 399 A C 1.623 179.338 177.584 0.218 0.000 1.181 399 A CA 1.822 54.007 52.037 0.246 0.000 0.623 399 A CB -0.425 18.791 19.000 0.360 0.000 0.818 399 A HN 0.099 nan 8.150 nan 0.000 0.443 400 D N 0.106 120.598 120.400 0.153 0.000 2.144 400 D HA -0.120 4.521 4.640 0.002 0.000 0.199 400 D C 1.841 178.218 176.300 0.128 0.000 0.984 400 D CA 1.121 55.195 54.000 0.124 0.000 0.834 400 D CB -0.350 40.492 40.800 0.071 0.000 0.955 400 D HN 0.483 nan 8.370 nan 0.000 0.465 401 L N 0.084 121.373 121.223 0.110 0.000 2.109 401 L HA -0.095 4.246 4.340 0.002 0.000 0.207 401 L C 2.496 179.450 176.870 0.141 0.000 1.086 401 L CA 0.356 55.255 54.840 0.099 0.000 0.760 401 L CB -0.316 41.784 42.059 0.069 0.000 0.910 401 L HN -0.084 nan 8.230 nan 0.000 0.437 402 V N -0.382 119.620 119.914 0.147 0.000 2.255 402 V HA -0.327 3.794 4.120 0.002 0.000 0.247 402 V C 2.557 178.783 176.094 0.220 0.000 1.051 402 V CA 2.564 64.962 62.300 0.163 0.000 1.018 402 V CB -0.961 30.966 31.823 0.175 0.000 0.641 402 V HN 0.474 nan 8.190 nan 0.000 0.445 403 T N -0.649 114.029 114.554 0.207 0.000 2.746 403 T HA -0.186 4.165 4.350 0.002 0.000 0.267 403 T C 1.946 176.747 174.700 0.170 0.000 1.039 403 T CA 1.969 64.150 62.100 0.135 0.000 1.142 403 T CB -0.425 68.516 68.868 0.121 0.000 0.866 403 T HN 0.561 nan 8.240 nan 0.000 0.444 404 T N 0.658 115.345 114.554 0.221 0.000 2.684 404 T HA -0.171 4.181 4.350 0.002 0.000 0.267 404 T C 1.753 176.652 174.700 0.332 0.000 1.036 404 T CA 1.818 64.108 62.100 0.316 0.000 1.148 404 T CB -0.458 68.517 68.868 0.179 0.000 0.863 404 T HN 0.615 nan 8.240 nan 0.000 0.436 405 H N 1.069 120.222 119.070 0.139 0.000 2.321 405 H HA -0.071 4.487 4.556 0.003 0.000 0.300 405 H C 2.333 177.740 175.328 0.132 0.000 1.087 405 H CA 1.671 57.782 56.048 0.104 0.000 1.319 405 H CB 0.110 29.927 29.762 0.091 0.000 1.379 405 H HN 0.165 nan 8.280 nan 0.000 0.501 406 E N 0.304 120.740 120.200 0.393 0.000 2.051 406 E HA -0.129 4.223 4.350 0.002 0.000 0.192 406 E C 2.362 179.174 176.600 0.352 0.000 0.991 406 E CA 0.479 57.127 56.400 0.413 0.000 0.799 406 E CB -0.384 29.569 29.700 0.422 0.000 0.748 406 E HN 0.380 nan 8.360 nan 0.000 0.449 407 L N 0.734 122.133 121.223 0.293 0.000 2.079 407 L HA -0.089 4.252 4.340 0.002 0.000 0.210 407 L C 2.350 179.476 176.870 0.426 0.000 1.081 407 L CA 1.917 56.940 54.840 0.305 0.000 0.752 407 L CB -1.558 40.575 42.059 0.123 0.000 0.896 407 L HN 0.189 nan 8.230 nan 0.000 0.433 408 G N -1.867 107.178 108.800 0.409 0.000 2.418 408 G HA2 -0.280 3.682 3.960 0.002 0.000 0.217 408 G HA3 -0.280 3.682 3.960 0.002 0.000 0.217 408 G C 1.525 176.551 174.900 0.210 0.000 1.158 408 G CA 0.600 45.924 45.100 0.374 0.000 0.771 408 G HN 0.412 nan 8.290 nan 0.000 0.545 409 H N 0.780 119.964 119.070 0.189 0.000 2.319 409 H HA -0.061 4.496 4.556 0.002 0.000 0.299 409 H C 2.632 178.060 175.328 0.168 0.000 1.092 409 H CA 1.494 57.614 56.048 0.122 0.000 1.302 409 H CB -0.570 29.247 29.762 0.092 0.000 1.373 409 H HN 0.441 nan 8.280 nan 0.000 0.497 410 N N -0.067 118.866 118.700 0.387 0.000 2.104 410 N HA -0.159 4.582 4.740 0.002 0.000 0.190 410 N C 1.345 176.988 175.510 0.223 0.000 1.024 410 N CA 0.806 54.033 53.050 0.295 0.000 0.853 410 N CB -0.219 38.452 38.487 0.306 0.000 1.008 410 N HN 0.102 nan 8.380 nan 0.000 0.424 411 F N -0.333 119.676 119.950 0.099 0.000 2.641 411 F HA 0.079 4.608 4.527 0.002 0.000 0.298 411 F C 1.902 177.668 175.800 -0.058 0.000 1.146 411 F CA 0.867 58.874 58.000 0.012 0.000 1.464 411 F CB 0.057 39.043 39.000 -0.022 0.000 1.101 411 F HN 0.153 nan 8.300 nan 0.000 0.585 412 G N -0.992 107.886 108.800 0.130 0.000 2.260 412 G HA2 -0.020 3.942 3.960 0.002 0.000 0.179 412 G HA3 -0.020 3.942 3.960 0.002 0.000 0.179 412 G C 0.263 175.207 174.900 0.073 0.000 1.002 412 G CA -0.348 44.782 45.100 0.052 0.000 0.677 412 G HN 0.524 nan 8.290 nan 0.000 0.486 413 A N 0.524 123.408 122.820 0.107 0.000 2.354 413 A HA 0.711 5.032 4.320 0.002 0.000 0.269 413 A C 0.533 178.207 177.584 0.149 0.000 1.109 413 A CA 0.020 52.115 52.037 0.096 0.000 0.800 413 A CB 0.631 19.685 19.000 0.089 0.000 1.045 413 A HN 0.261 nan 8.150 nan 0.000 0.489 414 E N 0.260 120.520 120.200 0.100 0.000 2.961 414 E HA 0.256 4.608 4.350 0.002 0.000 0.254 414 E C -0.585 176.057 176.600 0.070 0.000 1.192 414 E CA -0.467 55.976 56.400 0.071 0.000 1.069 414 E CB 0.270 29.992 29.700 0.037 0.000 1.338 414 E HN 0.805 nan 8.360 nan 0.000 0.596 415 H N 0.296 119.463 119.070 0.162 0.000 2.562 415 H HA 0.100 4.657 4.556 0.002 0.000 0.352 415 H C -0.431 174.944 175.328 0.079 0.000 1.125 415 H CA -0.583 55.530 56.048 0.109 0.000 1.379 415 H CB 0.680 30.491 29.762 0.082 0.000 1.464 415 H HN 0.121 nan 8.280 nan 0.000 0.563 416 D N 4.217 124.762 120.400 0.242 0.000 2.389 416 D HA 0.065 4.707 4.640 0.002 0.000 0.247 416 D C -2.016 174.372 176.300 0.147 0.000 1.128 416 D CA -1.122 53.005 54.000 0.212 0.000 0.884 416 D CB 1.022 42.017 40.800 0.326 0.000 1.194 416 D HN 0.379 nan 8.370 nan 0.000 0.441 417 P HA 0.218 nan 4.420 nan 0.000 0.282 417 P C -0.528 176.876 177.300 0.174 0.000 1.259 417 P CA -0.606 62.563 63.100 0.115 0.000 0.826 417 P CB 1.252 33.010 31.700 0.096 0.000 1.064 418 D N -0.225 120.274 120.400 0.165 0.000 2.302 418 D HA 0.489 5.130 4.640 0.002 0.000 0.248 418 D C 1.002 177.371 176.300 0.115 0.000 1.094 418 D CA 0.831 54.939 54.000 0.180 0.000 0.897 418 D CB 1.134 42.036 40.800 0.170 0.000 1.200 418 D HN 0.708 nan 8.370 nan 0.000 0.429 419 G N 0.175 109.035 108.800 0.099 0.000 2.352 419 G HA2 -0.194 3.767 3.960 0.002 0.000 0.324 419 G HA3 -0.194 3.767 3.960 0.002 0.000 0.324 419 G C 0.788 175.727 174.900 0.064 0.000 1.249 419 G CA -0.490 44.653 45.100 0.071 0.000 1.053 419 G HN 0.463 nan 8.290 nan 0.000 0.492 420 L N 0.538 121.791 121.223 0.050 0.000 2.198 420 L HA -0.258 4.084 4.340 0.002 0.000 0.218 420 L C 3.333 180.232 176.870 0.048 0.000 1.084 420 L CA 2.585 57.451 54.840 0.043 0.000 0.779 420 L CB -0.519 41.562 42.059 0.036 0.000 0.890 420 L HN 1.020 nan 8.230 nan 0.000 0.439 421 A N -0.432 122.422 122.820 0.057 0.000 2.125 421 A HA -0.224 4.098 4.320 0.002 0.000 0.219 421 A C 1.498 179.122 177.584 0.067 0.000 1.156 421 A CA 1.419 53.491 52.037 0.059 0.000 0.671 421 A CB -0.334 18.706 19.000 0.066 0.000 0.794 421 A HN 0.722 nan 8.150 nan 0.000 0.459 422 E N -3.047 117.201 120.200 0.079 0.000 3.927 422 E HA -0.254 4.097 4.350 0.002 0.000 0.330 422 E C 0.380 177.073 176.600 0.156 0.000 0.751 422 E CA 1.077 57.536 56.400 0.098 0.000 1.254 422 E CB -2.548 27.197 29.700 0.076 0.000 1.643 422 E HN 0.550 nan 8.360 nan 0.000 0.430 423 c N 0.847 119.541 118.600 0.155 0.000 2.697 423 c HA 0.656 5.227 4.570 0.002 0.000 0.267 423 c C 1.137 175.419 174.090 0.320 0.000 1.278 423 c CA 0.522 56.972 56.329 0.202 0.000 1.708 423 c CB -0.240 42.349 42.510 0.133 0.000 1.860 423 c HN 0.596 nan 8.230 nan 0.000 0.589 424 A N 1.131 124.091 122.820 0.234 0.000 3.300 424 A HA 0.549 4.871 4.320 0.002 0.000 0.300 424 A C -2.843 174.746 177.584 0.009 0.000 1.099 424 A CA -0.587 51.536 52.037 0.143 0.000 0.846 424 A CB 0.023 19.165 19.000 0.235 0.000 1.255 424 A HN 0.210 nan 8.150 nan 0.000 0.519 425 P HA 0.159 nan 4.420 nan 0.000 0.271 425 P C -0.106 177.105 177.300 -0.148 0.000 1.233 425 P CA -0.241 62.818 63.100 -0.068 0.000 0.789 425 P CB 0.599 32.248 31.700 -0.085 0.000 0.951 426 N N 0.718 119.346 118.700 -0.121 0.000 2.424 426 N HA -0.013 4.729 4.740 0.002 0.000 0.257 426 N C 1.261 176.651 175.510 -0.201 0.000 1.250 426 N CA -0.231 52.730 53.050 -0.148 0.000 0.946 426 N CB 0.211 38.640 38.487 -0.096 0.000 1.175 426 N HN 0.564 nan 8.380 nan 0.000 0.477 427 E N 0.739 120.793 120.200 -0.243 0.000 2.086 427 E HA -0.266 4.086 4.350 0.002 0.000 0.200 427 E C 0.412 176.900 176.600 -0.187 0.000 1.012 427 E CA 1.822 58.031 56.400 -0.318 0.000 0.812 427 E CB 0.029 29.560 29.700 -0.281 0.000 0.743 427 E HN 0.556 nan 8.360 nan 0.000 0.453 428 D N -0.048 120.281 120.400 -0.119 0.000 2.309 428 D HA -0.186 4.455 4.640 0.002 0.000 0.212 428 D C 1.100 177.361 176.300 -0.066 0.000 0.968 428 D CA 0.688 54.645 54.000 -0.072 0.000 0.882 428 D CB -0.204 40.565 40.800 -0.053 0.000 0.918 428 D HN 0.304 nan 8.370 nan 0.000 0.503 429 Q N -0.527 119.221 119.800 -0.087 0.000 2.198 429 Q HA 0.333 4.674 4.340 0.002 0.000 0.209 429 Q C 1.203 177.143 176.000 -0.100 0.000 0.848 429 Q CA 0.379 56.139 55.803 -0.072 0.000 0.974 429 Q CB 1.164 29.868 28.738 -0.057 0.000 1.115 429 Q HN 0.487 nan 8.270 nan 0.000 0.494 430 G N -0.453 108.274 108.800 -0.121 0.000 2.211 430 G HA2 -0.087 3.874 3.960 0.002 0.000 0.201 430 G HA3 -0.087 3.874 3.960 0.002 0.000 0.201 430 G C 0.568 175.341 174.900 -0.213 0.000 0.997 430 G CA -0.017 45.004 45.100 -0.132 0.000 0.652 430 G HN 0.791 nan 8.290 nan 0.000 0.500 431 G N -0.224 108.397 108.800 -0.297 0.000 2.693 431 G HA2 -0.042 3.920 3.960 0.002 0.000 0.226 431 G HA3 -0.042 3.920 3.960 0.002 0.000 0.226 431 G C -0.036 174.619 174.900 -0.409 0.000 1.354 431 G CA 0.286 45.153 45.100 -0.389 0.000 0.873 431 G HN 0.947 nan 8.290 nan 0.000 0.562 432 K N -0.588 119.586 120.400 -0.378 0.000 2.138 432 K HA 0.493 4.815 4.320 0.002 0.000 0.251 432 K C -0.266 176.165 176.600 -0.283 0.000 1.015 432 K CA -0.131 55.952 56.287 -0.340 0.000 0.917 432 K CB 0.532 32.746 32.500 -0.477 0.000 1.021 432 K HN 0.407 nan 8.250 nan 0.000 0.485 433 Y N -0.520 119.778 120.300 -0.003 0.000 2.458 433 Y HA 0.036 4.587 4.550 0.003 0.000 0.322 433 Y C 1.349 177.263 175.900 0.024 0.000 1.259 433 Y CA -0.403 57.697 58.100 0.000 0.000 1.302 433 Y CB 0.837 39.310 38.460 0.021 0.000 1.314 433 Y HN 0.286 nan 8.280 nan 0.000 0.509 434 V N 1.475 121.439 119.914 0.084 0.000 2.720 434 V HA -0.211 3.910 4.120 0.002 0.000 0.256 434 V C 1.345 177.552 176.094 0.188 0.000 1.082 434 V CA 1.671 63.976 62.300 0.008 0.000 1.101 434 V CB -0.356 31.284 31.823 -0.305 0.000 0.693 434 V HN 0.695 nan 8.190 nan 0.000 0.479 435 M N -0.911 118.779 119.600 0.150 0.000 2.568 435 M HA 0.166 4.648 4.480 0.002 0.000 0.226 435 M C 0.315 176.832 176.300 0.361 0.000 1.148 435 M CA -0.563 54.831 55.300 0.158 0.000 1.007 435 M CB -1.304 31.341 32.600 0.075 0.000 1.651 435 M HN 0.349 nan 8.290 nan 0.000 0.488 436 Y N 3.615 124.051 120.300 0.226 0.000 2.712 436 Y HA 0.025 4.577 4.550 0.002 0.000 0.333 436 Y C -1.215 174.737 175.900 0.086 0.000 1.225 436 Y CA -0.855 57.329 58.100 0.140 0.000 1.499 436 Y CB 0.544 39.053 38.460 0.082 0.000 1.288 436 Y HN 0.106 nan 8.280 nan 0.000 0.575 437 P HA -0.079 nan 4.420 nan 0.000 0.221 437 P C -0.188 176.935 177.300 -0.296 0.000 1.150 437 P CA 1.373 64.074 63.100 -0.665 0.000 0.800 437 P CB 0.318 31.561 31.700 -0.761 0.000 0.787 438 I N 0.657 121.151 120.570 -0.127 0.000 2.312 438 I HA 0.246 4.418 4.170 0.002 0.000 0.291 438 I C 0.594 176.795 176.117 0.140 0.000 1.031 438 I CA -1.190 60.153 61.300 0.071 0.000 1.293 438 I CB 0.943 39.055 38.000 0.186 0.000 1.403 438 I HN -0.132 nan 8.210 nan 0.000 0.484 439 A N 7.136 129.982 122.820 0.043 0.000 2.572 439 A HA 0.180 4.501 4.320 0.002 0.000 0.256 439 A C 0.459 178.088 177.584 0.075 0.000 1.041 439 A CA -0.203 51.852 52.037 0.030 0.000 0.790 439 A CB -0.378 18.634 19.000 0.019 0.000 0.947 439 A HN 0.666 nan 8.150 nan 0.000 0.518 440 V N 2.163 122.126 119.914 0.081 0.000 2.924 440 V HA 0.337 4.458 4.120 0.002 0.000 0.305 440 V C 1.361 177.486 176.094 0.052 0.000 1.073 440 V CA 0.309 62.648 62.300 0.066 0.000 1.098 440 V CB 0.729 32.586 31.823 0.056 0.000 1.000 440 V HN 1.346 nan 8.190 nan 0.000 0.484 441 S N 1.299 117.030 115.700 0.051 0.000 2.387 441 S HA 0.176 4.647 4.470 0.002 0.000 0.226 441 S C 1.709 176.301 174.600 -0.013 0.000 1.026 441 S CA 1.117 59.326 58.200 0.016 0.000 0.972 441 S CB -0.461 62.735 63.200 -0.008 0.000 0.814 441 S HN 2.710 nan 8.310 nan 0.000 0.477 442 G N 0.925 109.710 108.800 -0.025 0.000 2.176 442 G HA2 -0.198 3.764 3.960 0.002 0.000 0.232 442 G HA3 -0.198 3.764 3.960 0.002 0.000 0.232 442 G C 0.313 175.142 174.900 -0.117 0.000 0.986 442 G CA 0.367 45.441 45.100 -0.044 0.000 0.643 442 G HN 0.517 nan 8.290 nan 0.000 0.522 443 D N 0.277 120.534 120.400 -0.239 0.000 2.317 443 D HA 0.105 4.747 4.640 0.002 0.000 0.211 443 D C 0.974 176.953 176.300 -0.535 0.000 0.966 443 D CA 0.747 54.497 54.000 -0.416 0.000 0.876 443 D CB 0.035 40.475 40.800 -0.600 0.000 0.927 443 D HN 0.656 nan 8.370 nan 0.000 0.519 444 H N 0.026 119.054 119.070 -0.070 0.000 2.567 444 H HA 0.215 4.772 4.556 0.002 0.000 0.345 444 H C 0.968 176.236 175.328 -0.100 0.000 1.169 444 H CA -0.449 55.544 56.048 -0.090 0.000 1.227 444 H CB 1.741 31.432 29.762 -0.119 0.000 1.607 444 H HN -0.110 nan 8.280 nan 0.000 0.534 445 E N 0.970 121.181 120.200 0.018 0.000 2.086 445 E HA -0.243 4.108 4.350 0.002 0.000 0.205 445 E C 0.980 177.535 176.600 -0.075 0.000 1.027 445 E CA 1.633 58.013 56.400 -0.034 0.000 0.830 445 E CB 0.186 29.861 29.700 -0.041 0.000 0.751 445 E HN 0.451 nan 8.360 nan 0.000 0.456 446 N N 0.281 118.881 118.700 -0.168 0.000 2.457 446 N HA -0.063 4.679 4.740 0.002 0.000 0.180 446 N C 1.033 176.420 175.510 -0.205 0.000 1.050 446 N CA 0.570 53.425 53.050 -0.325 0.000 0.906 446 N CB -0.340 37.630 38.487 -0.863 0.000 0.968 446 N HN 0.275 nan 8.380 nan 0.000 0.445 447 N N 0.745 119.375 118.700 -0.117 0.000 2.137 447 N HA -0.110 4.631 4.740 0.002 0.000 0.190 447 N C 0.787 176.266 175.510 -0.053 0.000 1.017 447 N CA 0.877 53.891 53.050 -0.059 0.000 0.859 447 N CB 0.061 38.541 38.487 -0.012 0.000 1.002 447 N HN 0.195 nan 8.380 nan 0.000 0.428 448 K N -0.245 120.121 120.400 -0.058 0.000 2.410 448 K HA 0.180 4.502 4.320 0.002 0.000 0.200 448 K C -0.096 176.431 176.600 -0.121 0.000 1.023 448 K CA 0.140 56.380 56.287 -0.079 0.000 1.149 448 K CB 0.449 32.922 32.500 -0.045 0.000 0.859 448 K HN 0.159 nan 8.250 nan 0.000 0.514 449 M N -0.263 119.295 119.600 -0.070 0.000 2.821 449 M HA 0.387 4.869 4.480 0.002 0.000 0.304 449 M C -0.325 175.917 176.300 -0.096 0.000 1.233 449 M CA -0.794 54.490 55.300 -0.026 0.000 0.851 449 M CB 0.751 33.446 32.600 0.158 0.000 1.723 449 M HN -0.199 nan 8.290 nan 0.000 0.493 450 F N 0.290 120.236 119.950 -0.006 0.000 2.404 450 F HA 0.329 4.858 4.527 0.003 0.000 0.339 450 F C 1.145 176.718 175.800 -0.378 0.000 1.105 450 F CA -0.255 57.701 58.000 -0.074 0.000 1.087 450 F CB 1.273 40.234 39.000 -0.064 0.000 1.143 450 F HN 0.578 nan 8.300 nan 0.000 0.491 451 S N 1.444 116.912 115.700 -0.385 0.000 2.606 451 S HA 0.032 4.504 4.470 0.002 0.000 0.257 451 S C 1.031 175.432 174.600 -0.331 0.000 1.327 451 S CA -0.521 57.138 58.200 -0.902 0.000 0.984 451 S CB 0.857 63.832 63.200 -0.374 0.000 0.941 451 S HN 0.685 nan 8.310 nan 0.000 0.576 452 Q N 0.119 119.753 119.800 -0.277 0.000 2.124 452 Q HA -0.062 4.280 4.340 0.002 0.000 0.202 452 Q C 2.111 178.106 176.000 -0.009 0.000 0.977 452 Q CA 2.088 57.836 55.803 -0.092 0.000 0.850 452 Q CB -1.248 27.452 28.738 -0.062 0.000 0.901 452 Q HN 0.806 nan 8.270 nan 0.000 0.429 453 c N -0.566 118.036 118.600 0.003 0.000 2.429 453 c HA -0.069 4.502 4.570 0.002 0.000 0.277 453 c C 2.746 176.886 174.090 0.083 0.000 1.262 453 c CA 1.034 57.394 56.329 0.052 0.000 1.733 453 c CB -1.179 41.373 42.510 0.070 0.000 2.010 453 c HN 0.530 nan 8.230 nan 0.000 0.483 454 S N 0.716 116.484 115.700 0.113 0.000 2.368 454 S HA -0.183 4.289 4.470 0.002 0.000 0.225 454 S C 1.833 176.542 174.600 0.182 0.000 1.030 454 S CA 1.355 59.663 58.200 0.180 0.000 0.999 454 S CB -0.272 63.152 63.200 0.373 0.000 0.844 454 S HN 0.648 nan 8.310 nan 0.000 0.459 455 K N 1.078 121.598 120.400 0.199 0.000 2.057 455 K HA -0.100 4.222 4.320 0.002 0.000 0.207 455 K C 2.496 179.236 176.600 0.234 0.000 1.049 455 K CA 1.237 57.706 56.287 0.304 0.000 0.931 455 K CB -0.177 32.430 32.500 0.178 0.000 0.714 455 K HN 0.394 nan 8.250 nan 0.000 0.440 456 Q N 0.094 119.979 119.800 0.142 0.000 2.096 456 Q HA -0.139 4.203 4.340 0.002 0.000 0.204 456 Q C 2.230 178.299 176.000 0.116 0.000 0.982 456 Q CA 1.741 57.626 55.803 0.136 0.000 0.850 456 Q CB -0.019 28.768 28.738 0.083 0.000 0.901 456 Q HN 0.191 nan 8.270 nan 0.000 0.422 457 S N 0.626 116.371 115.700 0.075 0.000 2.355 457 S HA -0.093 4.379 4.470 0.002 0.000 0.222 457 S C 1.949 176.535 174.600 -0.023 0.000 1.031 457 S CA 0.950 59.166 58.200 0.026 0.000 0.993 457 S CB -0.153 63.069 63.200 0.037 0.000 0.859 457 S HN 0.274 nan 8.310 nan 0.000 0.453 458 I N 0.230 120.770 120.570 -0.049 0.000 2.353 458 I HA -0.154 4.018 4.170 0.002 0.000 0.248 458 I C 2.296 178.278 176.117 -0.224 0.000 1.119 458 I CA 1.062 62.230 61.300 -0.220 0.000 1.417 458 I CB -0.344 37.300 38.000 -0.592 0.000 1.078 458 I HN 0.264 nan 8.210 nan 0.000 0.421 459 Y N 2.449 122.632 120.300 -0.195 0.000 2.081 459 Y HA -0.317 4.235 4.550 0.002 0.000 0.280 459 Y C 2.462 178.213 175.900 -0.248 0.000 1.163 459 Y CA 1.644 59.644 58.100 -0.167 0.000 1.135 459 Y CB -0.337 38.094 38.460 -0.047 0.000 0.970 459 Y HN -0.056 nan 8.280 nan 0.000 0.498 460 K N -0.308 119.900 120.400 -0.321 0.000 2.063 460 K HA -0.143 4.178 4.320 0.002 0.000 0.208 460 K C 2.075 178.468 176.600 -0.345 0.000 1.048 460 K CA 1.888 57.938 56.287 -0.395 0.000 0.928 460 K CB -1.031 31.351 32.500 -0.198 0.000 0.713 460 K HN 0.418 nan 8.250 nan 0.000 0.442 461 T N 1.935 116.330 114.554 -0.264 0.000 2.701 461 T HA -0.046 4.305 4.350 0.002 0.000 0.263 461 T C 2.141 176.637 174.700 -0.340 0.000 1.040 461 T CA 1.203 63.148 62.100 -0.258 0.000 1.147 461 T CB -0.228 68.525 68.868 -0.193 0.000 0.865 461 T HN 0.117 nan 8.240 nan 0.000 0.426 462 I N 1.537 121.893 120.570 -0.357 0.000 2.163 462 I HA -0.217 3.954 4.170 0.002 0.000 0.243 462 I C 2.875 178.765 176.117 -0.377 0.000 1.085 462 I CA 1.700 62.748 61.300 -0.420 0.000 1.347 462 I CB -0.533 37.283 38.000 -0.306 0.000 1.044 462 I HN 0.461 nan 8.210 nan 0.000 0.408 463 E N 0.658 120.621 120.200 -0.395 0.000 2.160 463 E HA -0.273 4.078 4.350 0.002 0.000 0.195 463 E C 2.157 178.578 176.600 -0.299 0.000 0.991 463 E CA 1.789 57.965 56.400 -0.374 0.000 0.810 463 E CB -0.201 29.053 29.700 -0.743 0.000 0.742 463 E HN 0.393 nan 8.360 nan 0.000 0.466 464 S N -0.366 115.144 115.700 -0.317 0.000 2.425 464 S HA 0.005 4.476 4.470 0.002 0.000 0.225 464 S C 1.726 176.173 174.600 -0.256 0.000 1.024 464 S CA 0.887 58.935 58.200 -0.252 0.000 0.951 464 S CB 0.095 63.155 63.200 -0.234 0.000 0.796 464 S HN 0.124 nan 8.310 nan 0.000 0.498 465 K N 0.718 120.912 120.400 -0.343 0.000 2.348 465 K HA 0.521 4.842 4.320 0.002 0.000 0.194 465 K C 1.996 178.278 176.600 -0.531 0.000 1.052 465 K CA 0.666 56.724 56.287 -0.382 0.000 1.004 465 K CB -0.322 31.941 32.500 -0.395 0.000 0.873 465 K HN 0.301 nan 8.250 nan 0.000 0.523 466 A N 0.823 123.220 122.820 -0.704 0.000 1.903 466 A HA -0.289 4.033 4.320 0.002 0.000 0.219 466 A C 2.092 179.527 177.584 -0.249 0.000 1.191 466 A CA 1.887 53.468 52.037 -0.760 0.000 0.638 466 A CB -0.520 18.246 19.000 -0.389 0.000 0.823 466 A HN 0.233 nan 8.150 nan 0.000 0.451 467 Q N -0.476 119.236 119.800 -0.147 0.000 2.170 467 Q HA -0.127 4.214 4.340 0.002 0.000 0.203 467 Q C 1.895 177.863 176.000 -0.055 0.000 0.976 467 Q CA 1.919 57.689 55.803 -0.056 0.000 0.858 467 Q CB -0.301 28.411 28.738 -0.044 0.000 0.907 467 Q HN 0.806 nan 8.270 nan 0.000 0.433 468 E N -1.752 118.389 120.200 -0.098 0.000 2.051 468 E HA -0.141 4.210 4.350 0.002 0.000 0.192 468 E C 1.544 178.124 176.600 -0.034 0.000 0.991 468 E CA 1.520 57.875 56.400 -0.076 0.000 0.799 468 E CB 0.092 29.724 29.700 -0.113 0.000 0.748 468 E HN 0.612 nan 8.360 nan 0.000 0.449 469 c N -1.260 117.334 118.600 -0.011 0.000 3.911 469 c HA 0.410 4.982 4.570 0.002 0.000 0.318 469 c C 0.107 174.362 174.090 0.276 0.000 1.643 469 c CA -0.968 55.413 56.329 0.087 0.000 1.845 469 c CB -0.676 41.867 42.510 0.055 0.000 2.981 469 c HN -0.071 nan 8.230 nan 0.000 0.656 470 F N 3.044 122.981 119.950 -0.021 0.000 2.410 470 F HA 0.596 5.125 4.527 0.002 0.000 0.334 470 F C 0.749 176.557 175.800 0.014 0.000 1.134 470 F CA -0.043 57.965 58.000 0.012 0.000 1.227 470 F CB 0.433 39.475 39.000 0.071 0.000 1.194 470 F HN 0.360 nan 8.300 nan 0.000 0.571 471 Q N 0.016 119.913 119.800 0.161 0.000 2.633 471 Q HA 0.380 4.721 4.340 0.002 0.000 0.292 471 Q C -1.083 174.943 176.000 0.045 0.000 1.089 471 Q CA -1.239 54.609 55.803 0.076 0.000 0.811 471 Q CB 1.913 30.669 28.738 0.030 0.000 1.472 471 Q HN 0.463 nan 8.270 nan 0.000 0.464 472 E N 0.809 121.023 120.200 0.023 0.000 2.398 472 E HA 0.144 4.496 4.350 0.002 0.000 0.263 472 E C -0.460 176.132 176.600 -0.013 0.000 1.046 472 E CA -0.233 56.169 56.400 0.003 0.000 0.908 472 E CB 0.611 30.312 29.700 0.001 0.000 0.963 472 E HN 0.272 nan 8.360 nan 0.000 0.431 473 R N 0.000 120.484 120.500 -0.026 0.000 2.786 473 R HA 0.000 4.341 4.340 0.002 0.000 0.208 473 R CA 0.000 56.081 56.100 -0.031 0.000 0.921 473 R CB 0.000 30.276 30.300 -0.039 0.000 0.687 473 R HN 0.000 nan 8.270 nan 0.000 0.535