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 2qq2_1_B DATA FIRST_RESID 208 DATA SEQUENCE PEPNTVSYSQ SSLIHLVGPS DCTLHGFVHG GVTMKLMDEV AGIVAARHCK DATA SEQUENCE TNIVTASVDA INFHDKIRKG CVITISGRMT FTSNKSMEIE VLVDADPVVD DATA SEQUENCE SSQKRYRAAS AFFTYVSLSQ EGRSLPVPQL VPETEDEKKR FEEGKGRYLQ DATA SEQUENCE MKAKRQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 208 P HA 0.000 nan 4.420 nan 0.000 0.216 208 P C 0.000 177.394 177.300 0.157 0.000 1.155 208 P CA 0.000 63.160 63.100 0.101 0.000 0.800 208 P CB 0.000 31.758 31.700 0.097 0.000 0.726 209 E N 3.458 123.710 120.200 0.088 0.000 2.413 209 E HA 0.122 4.510 4.350 0.063 0.000 0.263 209 E C -1.993 174.575 176.600 -0.053 0.000 1.015 209 E CA -1.083 55.331 56.400 0.024 0.000 0.916 209 E CB 0.136 29.829 29.700 -0.011 0.000 0.947 209 E HN 0.274 nan 8.360 nan 0.000 0.440 210 P HA -0.008 nan 4.420 nan 0.000 0.269 210 P C -0.054 176.973 177.300 -0.455 0.000 1.215 210 P CA -0.079 62.513 63.100 -0.846 0.000 0.780 210 P CB 0.456 31.726 31.700 -0.718 0.000 0.898 211 N N -3.192 115.235 118.700 -0.455 0.000 2.936 211 N HA -0.134 4.644 4.740 0.063 0.000 0.236 211 N C 0.250 175.792 175.510 0.053 0.000 0.930 211 N CA 1.500 54.470 53.050 -0.134 0.000 0.966 211 N CB -2.153 36.246 38.487 -0.147 0.000 1.090 211 N HN 0.513 nan 8.380 nan 0.000 0.592 212 T N -0.587 113.997 114.554 0.051 0.000 2.927 212 T HA 0.516 4.904 4.350 0.063 0.000 0.281 212 T C 1.843 176.644 174.700 0.167 0.000 0.998 212 T CA -0.031 62.129 62.100 0.100 0.000 1.019 212 T CB 1.632 70.543 68.868 0.073 0.000 1.061 212 T HN 0.059 nan 8.240 nan 0.000 0.518 213 V N 1.664 121.657 119.914 0.133 0.000 2.427 213 V HA -0.022 4.136 4.120 0.063 0.000 0.248 213 V C 2.248 178.419 176.094 0.130 0.000 1.051 213 V CA 2.154 64.533 62.300 0.131 0.000 1.048 213 V CB -1.158 30.729 31.823 0.106 0.000 0.666 213 V HN 0.803 nan 8.190 nan 0.000 0.456 214 S N -0.304 115.466 115.700 0.117 0.000 2.419 214 S HA -0.194 4.314 4.470 0.063 0.000 0.235 214 S C 1.688 176.356 174.600 0.113 0.000 1.019 214 S CA 1.973 60.229 58.200 0.094 0.000 0.982 214 S CB -0.726 62.522 63.200 0.079 0.000 0.789 214 S HN 0.862 nan 8.310 nan 0.000 0.490 215 Y N 2.724 123.046 120.300 0.038 0.000 2.224 215 Y HA -0.168 4.415 4.550 0.054 0.000 0.289 215 Y C 2.384 178.303 175.900 0.032 0.000 1.146 215 Y CA 1.484 59.602 58.100 0.031 0.000 1.182 215 Y CB -0.111 38.369 38.460 0.033 0.000 0.983 215 Y HN 0.363 nan 8.280 nan 0.000 0.524 216 S N -1.286 114.497 115.700 0.138 0.000 2.540 216 S HA 0.104 4.612 4.470 0.063 0.000 0.222 216 S C 0.602 175.205 174.600 0.006 0.000 1.008 216 S CA -0.529 57.705 58.200 0.057 0.000 0.939 216 S CB -0.317 63.007 63.200 0.207 0.000 0.865 216 S HN 0.456 nan 8.310 nan 0.000 0.499 217 Q N 1.896 121.707 119.800 0.019 0.000 2.269 217 Q HA 0.244 4.622 4.340 0.063 0.000 0.300 217 Q C -1.000 174.985 176.000 -0.026 0.000 1.070 217 Q CA 0.483 56.289 55.803 0.006 0.000 0.957 217 Q CB 0.228 28.977 28.738 0.018 0.000 1.131 217 Q HN 0.412 nan 8.270 nan 0.000 0.377 218 S N 1.987 117.669 115.700 -0.030 0.000 2.546 218 S HA 0.656 5.164 4.470 0.063 0.000 0.274 218 S C -1.440 173.138 174.600 -0.038 0.000 1.121 218 S CA -0.664 57.510 58.200 -0.044 0.000 0.887 218 S CB 1.965 65.129 63.200 -0.061 0.000 1.094 218 S HN 0.759 nan 8.310 nan 0.000 0.474 219 S N 1.807 117.487 115.700 -0.034 0.000 2.685 219 S HA 0.906 5.414 4.470 0.063 0.000 0.282 219 S C -1.578 173.009 174.600 -0.022 0.000 1.159 219 S CA -0.769 57.415 58.200 -0.027 0.000 0.833 219 S CB 1.524 64.713 63.200 -0.019 0.000 1.151 219 S HN 0.737 nan 8.310 nan 0.000 0.485 220 L N 0.766 121.982 121.223 -0.012 0.000 2.549 220 L HA 0.678 5.056 4.340 0.063 0.000 0.259 220 L C -1.992 174.891 176.870 0.022 0.000 0.934 220 L CA -0.711 54.130 54.840 0.001 0.000 0.865 220 L CB 1.659 43.715 42.059 -0.006 0.000 1.352 220 L HN 0.861 nan 8.230 nan 0.000 0.410 221 I N 2.544 123.137 120.570 0.039 0.000 2.545 221 I HA 0.435 4.643 4.170 0.063 0.000 0.292 221 I C -1.392 174.786 176.117 0.100 0.000 1.040 221 I CA -0.715 60.615 61.300 0.049 0.000 1.068 221 I CB 2.086 40.096 38.000 0.017 0.000 1.251 221 I HN 0.631 nan 8.210 nan 0.000 0.424 222 H N 5.227 124.295 119.070 -0.004 0.000 2.856 222 H HA 0.475 5.069 4.556 0.063 0.000 0.355 222 H C -1.760 173.572 175.328 0.007 0.000 1.079 222 H CA -0.668 55.383 56.048 0.004 0.000 1.240 222 H CB 1.925 31.693 29.762 0.011 0.000 1.701 222 H HN 0.505 nan 8.280 nan 0.000 0.527 223 L N 6.419 127.346 121.223 -0.492 0.000 2.283 223 L HA 0.344 4.722 4.340 0.063 0.000 0.287 223 L C -0.827 175.830 176.870 -0.354 0.000 1.073 223 L CA -0.380 54.280 54.840 -0.300 0.000 0.822 223 L CB 0.499 42.433 42.059 -0.209 0.000 1.186 223 L HN 0.577 nan 8.230 nan 0.000 0.436 224 V N 6.664 126.551 119.914 -0.044 0.000 2.486 224 V HA 0.212 4.370 4.120 0.063 0.000 0.290 224 V C 1.218 177.324 176.094 0.020 0.000 0.991 224 V CA 0.823 63.175 62.300 0.086 0.000 1.142 224 V CB -0.555 31.336 31.823 0.115 0.000 0.926 224 V HN 0.961 nan 8.190 nan 0.000 0.472 225 G N 6.414 115.242 108.800 0.046 0.000 2.613 225 G HA2 0.578 4.576 3.960 0.063 0.000 0.303 225 G HA3 0.578 4.576 3.960 0.063 0.000 0.303 225 G C -1.624 173.300 174.900 0.040 0.000 1.312 225 G CA -0.781 44.331 45.100 0.020 0.000 1.036 225 G HN 0.522 nan 8.290 nan 0.000 0.513 226 P HA 0.003 nan 4.420 nan 0.000 0.230 226 P C 1.646 178.967 177.300 0.034 0.000 1.168 226 P CA 1.133 64.242 63.100 0.016 0.000 0.793 226 P CB 0.328 32.029 31.700 0.002 0.000 0.851 227 S N -1.315 114.417 115.700 0.053 0.000 2.607 227 S HA -0.003 4.505 4.470 0.063 0.000 0.224 227 S C 1.161 175.826 174.600 0.109 0.000 0.969 227 S CA 0.351 58.594 58.200 0.071 0.000 0.927 227 S CB -0.885 62.352 63.200 0.063 0.000 0.772 227 S HN -0.031 nan 8.310 nan 0.000 0.533 228 D N 0.574 121.040 120.400 0.111 0.000 2.350 228 D HA 0.245 4.923 4.640 0.063 0.000 0.213 228 D C 0.066 176.416 176.300 0.083 0.000 1.031 228 D CA 0.045 54.127 54.000 0.138 0.000 0.861 228 D CB 0.253 41.148 40.800 0.159 0.000 0.926 228 D HN 0.382 nan 8.370 nan 0.000 0.520 229 C N -0.024 119.284 119.300 0.014 0.000 2.399 229 C HA 0.475 4.973 4.460 0.063 0.000 0.348 229 C C 1.042 175.870 174.990 -0.268 0.000 1.183 229 C CA -0.655 58.282 59.018 -0.135 0.000 2.023 229 C CB 1.930 29.622 27.740 -0.080 0.000 2.361 229 C HN 0.094 nan 8.230 nan 0.000 0.521 230 T N 0.142 114.446 114.554 -0.416 0.000 2.698 230 T HA 0.137 4.525 4.350 0.063 0.000 0.295 230 T C 1.074 175.702 174.700 -0.121 0.000 1.007 230 T CA -0.200 61.727 62.100 -0.288 0.000 0.980 230 T CB 0.196 68.971 68.868 -0.154 0.000 1.036 230 T HN 0.535 nan 8.240 nan 0.000 0.526 231 L N 0.826 121.992 121.223 -0.094 0.000 2.201 231 L HA 0.111 4.489 4.340 0.063 0.000 0.212 231 L C 0.935 177.579 176.870 -0.376 0.000 1.105 231 L CA 1.670 56.373 54.840 -0.228 0.000 0.775 231 L CB -0.647 41.247 42.059 -0.276 0.000 0.913 231 L HN 0.659 nan 8.230 nan 0.000 0.440 232 H N -2.540 116.442 119.070 -0.146 0.000 2.423 232 H HA 0.386 4.980 4.556 0.063 0.000 0.309 232 H C 1.326 176.393 175.328 -0.435 0.000 1.584 232 H CA 0.168 56.057 56.048 -0.265 0.000 1.504 232 H CB -0.217 29.403 29.762 -0.236 0.000 1.740 232 H HN -0.089 nan 8.280 nan 0.000 0.744 233 G N -0.689 107.715 108.800 -0.660 0.000 2.956 233 G HA2 0.052 4.050 3.960 0.063 0.000 0.207 233 G HA3 0.052 4.050 3.960 0.063 0.000 0.207 233 G C -0.441 174.133 174.900 -0.544 0.000 1.162 233 G CA 0.018 44.735 45.100 -0.638 0.000 0.796 233 G HN 0.222 nan 8.290 nan 0.000 0.527 234 F N -0.674 119.264 119.950 -0.020 0.000 2.470 234 F HA 0.482 5.048 4.527 0.064 0.000 0.329 234 F C 0.229 175.951 175.800 -0.130 0.000 1.072 234 F CA -1.433 56.536 58.000 -0.052 0.000 0.989 234 F CB 1.856 40.826 39.000 -0.050 0.000 1.193 234 F HN -0.321 nan 8.300 nan 0.000 0.481 235 V N 1.680 121.672 119.914 0.130 0.000 2.470 235 V HA 0.023 4.181 4.120 0.063 0.000 0.276 235 V C -0.012 176.061 176.094 -0.035 0.000 1.040 235 V CA -0.513 61.798 62.300 0.018 0.000 1.008 235 V CB -0.365 31.508 31.823 0.083 0.000 0.990 235 V HN 0.637 nan 8.190 nan 0.000 0.477 236 H N 3.156 122.247 119.070 0.036 0.000 3.115 236 H HA 0.027 4.620 4.556 0.063 0.000 0.324 236 H C 1.454 176.735 175.328 -0.077 0.000 1.007 236 H CA 0.837 56.873 56.048 -0.020 0.000 1.385 236 H CB 0.635 30.396 29.762 -0.000 0.000 1.351 236 H HN 0.832 nan 8.280 nan 0.000 0.592 237 G N 2.653 111.417 108.800 -0.061 0.000 2.422 237 G HA2 -0.273 3.725 3.960 0.063 0.000 0.218 237 G HA3 -0.273 3.725 3.960 0.063 0.000 0.218 237 G C 1.906 176.837 174.900 0.053 0.000 1.146 237 G CA 0.590 45.548 45.100 -0.235 0.000 0.769 237 G HN 0.756 nan 8.290 nan 0.000 0.547 238 G N 0.626 109.464 108.800 0.064 0.000 2.476 238 G HA2 -0.216 3.782 3.960 0.063 0.000 0.218 238 G HA3 -0.216 3.782 3.960 0.063 0.000 0.218 238 G C 1.791 176.743 174.900 0.086 0.000 1.164 238 G CA 1.350 46.493 45.100 0.072 0.000 0.768 238 G HN 0.330 nan 8.290 nan 0.000 0.560 239 V N 0.991 120.961 119.914 0.095 0.000 2.233 239 V HA -0.222 3.936 4.120 0.063 0.000 0.247 239 V C 3.174 179.304 176.094 0.059 0.000 1.050 239 V CA 2.506 64.845 62.300 0.064 0.000 1.010 239 V CB -1.177 30.692 31.823 0.077 0.000 0.637 239 V HN 0.427 nan 8.190 nan 0.000 0.444 240 T N -0.143 114.477 114.554 0.111 0.000 2.665 240 T HA -0.299 4.089 4.350 0.063 0.000 0.268 240 T C 1.876 176.680 174.700 0.174 0.000 1.035 240 T CA 2.204 64.398 62.100 0.158 0.000 1.151 240 T CB -0.354 68.695 68.868 0.302 0.000 0.862 240 T HN 0.313 nan 8.240 nan 0.000 0.438 241 M N 0.457 120.191 119.600 0.224 0.000 2.117 241 M HA -0.091 4.427 4.480 0.063 0.000 0.262 241 M C 2.433 178.840 176.300 0.179 0.000 1.065 241 M CA 1.560 56.997 55.300 0.229 0.000 1.114 241 M CB -0.278 32.460 32.600 0.229 0.000 1.361 241 M HN 0.114 nan 8.290 nan 0.000 0.408 242 K N 0.855 121.322 120.400 0.112 0.000 2.026 242 K HA -0.153 4.205 4.320 0.063 0.000 0.208 242 K C 1.756 178.369 176.600 0.021 0.000 1.048 242 K CA 1.318 57.644 56.287 0.066 0.000 0.929 242 K CB -0.176 32.345 32.500 0.035 0.000 0.713 242 K HN 0.284 nan 8.250 nan 0.000 0.439 243 L N 0.412 121.630 121.223 -0.007 0.000 2.042 243 L HA -0.223 4.155 4.340 0.063 0.000 0.210 243 L C 2.621 179.462 176.870 -0.048 0.000 1.076 243 L CA 1.388 56.200 54.840 -0.047 0.000 0.749 243 L CB -0.347 41.663 42.059 -0.082 0.000 0.893 243 L HN 0.314 nan 8.230 nan 0.000 0.432 244 M N -0.555 119.042 119.600 -0.004 0.000 2.117 244 M HA -0.239 4.279 4.480 0.063 0.000 0.262 244 M C 1.913 178.010 176.300 -0.338 0.000 1.065 244 M CA 1.969 57.232 55.300 -0.062 0.000 1.114 244 M CB -0.473 32.219 32.600 0.154 0.000 1.361 244 M HN 0.185 nan 8.290 nan 0.000 0.408 245 D N 0.214 120.493 120.400 -0.202 0.000 2.144 245 D HA -0.165 4.513 4.640 0.063 0.000 0.199 245 D C 1.740 177.924 176.300 -0.192 0.000 0.984 245 D CA 1.359 55.184 54.000 -0.293 0.000 0.834 245 D CB 0.139 40.994 40.800 0.091 0.000 0.955 245 D HN 0.342 nan 8.370 nan 0.000 0.465 246 E N -0.633 119.500 120.200 -0.112 0.000 2.058 246 E HA -0.162 4.226 4.350 0.063 0.000 0.194 246 E C 2.246 178.763 176.600 -0.139 0.000 0.997 246 E CA 1.176 57.521 56.400 -0.091 0.000 0.801 246 E CB 0.067 29.732 29.700 -0.058 0.000 0.746 246 E HN 0.162 nan 8.360 nan 0.000 0.450 247 V N 1.000 120.815 119.914 -0.164 0.000 2.307 247 V HA -0.264 3.894 4.120 0.063 0.000 0.245 247 V C 2.279 178.240 176.094 -0.220 0.000 1.045 247 V CA 1.718 63.922 62.300 -0.159 0.000 1.024 247 V CB -0.772 30.974 31.823 -0.128 0.000 0.651 247 V HN 0.353 nan 8.190 nan 0.000 0.449 248 A N 0.728 123.347 122.820 -0.336 0.000 1.917 248 A HA -0.192 4.166 4.320 0.063 0.000 0.219 248 A C 2.425 179.707 177.584 -0.503 0.000 1.182 248 A CA 2.256 54.077 52.037 -0.361 0.000 0.633 248 A CB -1.342 17.333 19.000 -0.542 0.000 0.819 248 A HN 0.548 nan 8.150 nan 0.000 0.448 249 G N -0.365 108.151 108.800 -0.473 0.000 2.422 249 G HA2 -0.166 3.832 3.960 0.063 0.000 0.218 249 G HA3 -0.166 3.832 3.960 0.063 0.000 0.218 249 G C 1.532 176.217 174.900 -0.358 0.000 1.146 249 G CA 1.128 45.899 45.100 -0.550 0.000 0.769 249 G HN 0.491 nan 8.290 nan 0.000 0.547 250 I N 0.146 120.578 120.570 -0.230 0.000 2.202 250 I HA -0.125 4.083 4.170 0.063 0.000 0.242 250 I C 2.792 178.825 176.117 -0.140 0.000 1.091 250 I CA 0.343 61.554 61.300 -0.148 0.000 1.368 250 I CB -0.220 37.715 38.000 -0.108 0.000 1.058 250 I HN 0.020 nan 8.210 nan 0.000 0.410 251 V N 1.176 120.997 119.914 -0.154 0.000 2.231 251 V HA -0.386 3.772 4.120 0.063 0.000 0.248 251 V C 2.758 178.800 176.094 -0.087 0.000 1.054 251 V CA 2.234 64.474 62.300 -0.100 0.000 1.015 251 V CB -1.208 30.562 31.823 -0.089 0.000 0.638 251 V HN 0.531 nan 8.190 nan 0.000 0.444 252 A N -0.032 122.658 122.820 -0.217 0.000 1.884 252 A HA -0.265 4.093 4.320 0.063 0.000 0.219 252 A C 2.443 179.990 177.584 -0.062 0.000 1.197 252 A CA 2.850 54.774 52.037 -0.188 0.000 0.637 252 A CB -1.062 17.642 19.000 -0.494 0.000 0.827 252 A HN 0.667 nan 8.150 nan 0.000 0.450 253 A N -0.600 122.156 122.820 -0.108 0.000 1.883 253 A HA -0.199 4.159 4.320 0.063 0.000 0.217 253 A C 2.239 179.834 177.584 0.017 0.000 1.186 253 A CA 1.610 53.623 52.037 -0.040 0.000 0.624 253 A CB -0.526 18.440 19.000 -0.058 0.000 0.822 253 A HN 0.501 nan 8.150 nan 0.000 0.444 254 R N -1.360 119.152 120.500 0.019 0.000 2.105 254 R HA -0.180 4.198 4.340 0.063 0.000 0.239 254 R C 2.142 178.563 176.300 0.201 0.000 1.135 254 R CA 1.882 58.017 56.100 0.059 0.000 0.967 254 R CB -0.791 29.502 30.300 -0.011 0.000 0.861 254 R HN 0.871 nan 8.270 nan 0.000 0.442 255 H N -0.666 118.465 119.070 0.101 0.000 2.403 255 H HA -0.001 4.590 4.556 0.060 0.000 0.298 255 H C 1.784 177.146 175.328 0.057 0.000 1.059 255 H CA 1.598 57.718 56.048 0.119 0.000 1.363 255 H CB 0.113 29.915 29.762 0.067 0.000 1.410 255 H HN 0.084 nan 8.280 nan 0.000 0.528 256 C N 0.634 119.988 119.300 0.090 0.000 2.551 256 C HA 0.140 4.638 4.460 0.063 0.000 0.277 256 C C 0.634 175.624 174.990 -0.000 0.000 1.349 256 C CA 0.258 59.295 59.018 0.032 0.000 1.750 256 C CB -0.156 27.633 27.740 0.081 0.000 2.058 256 C HN 0.662 nan 8.230 nan 0.000 0.518 257 K N 0.792 121.205 120.400 0.021 0.000 3.071 257 K HA -0.205 4.153 4.320 0.063 0.000 0.265 257 K C -0.014 176.593 176.600 0.011 0.000 1.060 257 K CA 1.028 57.326 56.287 0.017 0.000 0.767 257 K CB -2.165 30.341 32.500 0.011 0.000 1.241 257 K HN 0.611 nan 8.250 nan 0.000 0.486 258 T N -0.707 113.857 114.554 0.017 0.000 2.754 258 T HA 0.306 4.694 4.350 0.063 0.000 0.296 258 T C -1.392 173.323 174.700 0.024 0.000 1.205 258 T CA -0.729 61.383 62.100 0.020 0.000 1.009 258 T CB 1.684 70.567 68.868 0.024 0.000 1.368 258 T HN 0.266 nan 8.240 nan 0.000 0.509 259 N N 1.005 119.723 118.700 0.029 0.000 2.492 259 N HA 0.413 5.191 4.740 0.063 0.000 0.262 259 N C -0.503 175.042 175.510 0.059 0.000 1.202 259 N CA 0.022 53.094 53.050 0.038 0.000 0.926 259 N CB -0.237 38.273 38.487 0.037 0.000 1.078 259 N HN 0.600 nan 8.380 nan 0.000 0.454 260 I N 0.354 120.969 120.570 0.075 0.000 2.730 260 I HA 0.668 4.876 4.170 0.063 0.000 0.298 260 I C -0.566 175.676 176.117 0.208 0.000 1.089 260 I CA -1.289 60.092 61.300 0.135 0.000 1.041 260 I CB 1.849 39.903 38.000 0.090 0.000 1.235 260 I HN 0.222 nan 8.210 nan 0.000 0.423 261 V N 0.009 120.080 119.914 0.262 0.000 2.962 261 V HA 0.665 4.823 4.120 0.063 0.000 0.313 261 V C 0.029 176.204 176.094 0.134 0.000 1.099 261 V CA -0.583 61.852 62.300 0.225 0.000 0.971 261 V CB 1.481 33.367 31.823 0.104 0.000 1.028 261 V HN 0.845 nan 8.190 nan 0.000 0.430 262 T N 2.614 117.093 114.554 -0.125 0.000 2.834 262 T HA 0.520 4.908 4.350 0.063 0.000 0.298 262 T C 1.091 175.659 174.700 -0.220 0.000 0.966 262 T CA 0.486 62.264 62.100 -0.535 0.000 1.141 262 T CB 1.356 70.008 68.868 -0.360 0.000 0.905 262 T HN 1.252 nan 8.240 nan 0.000 0.535 263 A N 3.373 126.069 122.820 -0.205 0.000 1.920 263 A HA 0.454 4.812 4.320 0.063 0.000 0.209 263 A C 1.143 178.677 177.584 -0.083 0.000 1.229 263 A CA 0.446 52.434 52.037 -0.081 0.000 0.671 263 A CB 0.097 19.084 19.000 -0.023 0.000 0.886 263 A HN 0.929 nan 8.150 nan 0.000 0.461 264 S N -2.151 113.484 115.700 -0.109 0.000 2.567 264 S HA 0.593 5.101 4.470 0.063 0.000 0.270 264 S C -1.371 173.129 174.600 -0.166 0.000 1.152 264 S CA -0.533 57.602 58.200 -0.108 0.000 0.835 264 S CB 1.416 64.575 63.200 -0.068 0.000 1.115 264 S HN 0.581 nan 8.310 nan 0.000 0.459 265 V N 1.527 121.304 119.914 -0.228 0.000 2.588 265 V HA 0.716 4.874 4.120 0.063 0.000 0.304 265 V C -1.202 174.736 176.094 -0.260 0.000 1.042 265 V CA -0.414 61.635 62.300 -0.418 0.000 0.877 265 V CB 1.732 33.147 31.823 -0.680 0.000 0.996 265 V HN 0.997 nan 8.190 nan 0.000 0.425 266 D N 2.949 123.232 120.400 -0.195 0.000 2.646 266 D HA 0.713 5.391 4.640 0.063 0.000 0.245 266 D C 0.077 176.338 176.300 -0.065 0.000 1.099 266 D CA 0.502 54.443 54.000 -0.097 0.000 0.849 266 D CB 2.001 42.778 40.800 -0.038 0.000 1.448 266 D HN 1.170 nan 8.370 nan 0.000 0.489 267 A N 3.267 126.043 122.820 -0.073 0.000 2.429 267 A HA -0.179 4.179 4.320 0.063 0.000 0.290 267 A C -0.215 177.269 177.584 -0.166 0.000 1.439 267 A CA 0.335 52.330 52.037 -0.070 0.000 0.731 267 A CB -2.195 16.822 19.000 0.030 0.000 1.138 267 A HN 0.486 nan 8.150 nan 0.000 0.384 268 I N 2.042 122.480 120.570 -0.220 0.000 2.337 268 I HA 0.196 4.404 4.170 0.063 0.000 0.291 268 I C 0.242 176.097 176.117 -0.436 0.000 1.046 268 I CA -0.327 60.762 61.300 -0.352 0.000 1.324 268 I CB 0.712 38.503 38.000 -0.348 0.000 1.409 268 I HN 0.467 nan 8.210 nan 0.000 0.494 269 N N 6.757 125.133 118.700 -0.539 0.000 2.417 269 N HA 0.348 5.126 4.740 0.063 0.000 0.274 269 N C -0.979 174.023 175.510 -0.848 0.000 0.987 269 N CA -0.443 52.260 53.050 -0.579 0.000 0.912 269 N CB 1.643 39.833 38.487 -0.495 0.000 1.177 269 N HN 0.294 nan 8.380 nan 0.000 0.490 270 F N 2.672 122.441 119.950 -0.302 0.000 2.377 270 F HA 0.220 4.787 4.527 0.067 0.000 0.360 270 F C 1.884 177.561 175.800 -0.205 0.000 1.147 270 F CA -0.552 57.315 58.000 -0.222 0.000 1.170 270 F CB 0.364 39.303 39.000 -0.102 0.000 1.339 270 F HN 0.456 nan 8.300 nan 0.000 0.552 271 H N 0.078 119.218 119.070 0.116 0.000 2.495 271 H HA 0.029 4.622 4.556 0.062 0.000 0.287 271 H C 0.206 175.590 175.328 0.093 0.000 1.033 271 H CA 0.902 57.001 56.048 0.085 0.000 1.307 271 H CB 0.351 30.154 29.762 0.068 0.000 1.401 271 H HN 0.413 nan 8.280 nan 0.000 0.555 272 D N -0.433 120.108 120.400 0.235 0.000 2.720 272 D HA 0.135 4.813 4.640 0.063 0.000 0.239 272 D C -0.849 175.540 176.300 0.147 0.000 1.218 272 D CA -0.621 53.465 54.000 0.143 0.000 0.748 272 D CB 1.863 42.743 40.800 0.132 0.000 1.387 272 D HN -0.064 nan 8.370 nan 0.000 0.438 273 K N 0.866 121.253 120.400 -0.022 0.000 2.319 273 K HA 0.500 4.858 4.320 0.063 0.000 0.265 273 K C -0.041 176.643 176.600 0.140 0.000 1.000 273 K CA -0.038 56.192 56.287 -0.096 0.000 0.943 273 K CB 0.854 33.043 32.500 -0.519 0.000 0.950 273 K HN 0.265 nan 8.250 nan 0.000 0.485 274 I N 1.950 122.627 120.570 0.178 0.000 2.410 274 I HA 0.308 4.516 4.170 0.063 0.000 0.286 274 I C 0.193 176.499 176.117 0.315 0.000 1.009 274 I CA -0.724 60.734 61.300 0.264 0.000 1.111 274 I CB 1.620 39.735 38.000 0.193 0.000 1.262 274 I HN 0.468 nan 8.210 nan 0.000 0.443 275 R N 4.299 124.996 120.500 0.327 0.000 2.549 275 R HA 0.396 4.774 4.340 0.063 0.000 0.259 275 R C -0.034 176.349 176.300 0.138 0.000 1.095 275 R CA -0.800 55.466 56.100 0.276 0.000 1.148 275 R CB 0.950 31.399 30.300 0.249 0.000 1.181 275 R HN 0.462 nan 8.270 nan 0.000 0.571 276 K N 0.071 120.505 120.400 0.056 0.000 2.489 276 K HA -0.008 4.350 4.320 0.063 0.000 0.278 276 K C 0.305 176.929 176.600 0.040 0.000 1.000 276 K CA 1.403 57.707 56.287 0.029 0.000 1.012 276 K CB 0.400 32.891 32.500 -0.016 0.000 0.903 276 K HN 0.876 nan 8.250 nan 0.000 0.485 277 G N 2.007 110.827 108.800 0.033 0.000 2.182 277 G HA2 -0.253 3.745 3.960 0.063 0.000 0.248 277 G HA3 -0.253 3.745 3.960 0.063 0.000 0.248 277 G C -0.020 174.904 174.900 0.040 0.000 1.042 277 G CA -0.294 44.821 45.100 0.025 0.000 0.775 277 G HN 0.589 nan 8.290 nan 0.000 0.501 278 C N -0.559 118.774 119.300 0.055 0.000 2.358 278 C HA 0.737 5.235 4.460 0.063 0.000 0.354 278 C C 0.918 175.926 174.990 0.029 0.000 1.183 278 C CA -0.767 58.284 59.018 0.054 0.000 2.150 278 C CB 1.679 29.466 27.740 0.078 0.000 2.361 278 C HN 0.439 nan 8.230 nan 0.000 0.535 279 V N 4.143 124.064 119.914 0.012 0.000 2.394 279 V HA 0.418 4.576 4.120 0.063 0.000 0.282 279 V C 0.101 176.198 176.094 0.005 0.000 1.031 279 V CA -0.130 62.173 62.300 0.005 0.000 0.881 279 V CB 1.044 32.862 31.823 -0.008 0.000 0.982 279 V HN 0.734 nan 8.190 nan 0.000 0.451 280 I N 1.613 122.208 120.570 0.042 0.000 2.412 280 I HA 0.656 4.864 4.170 0.063 0.000 0.296 280 I C -0.200 175.933 176.117 0.027 0.000 0.987 280 I CA -0.127 61.186 61.300 0.021 0.000 1.180 280 I CB 1.986 40.017 38.000 0.052 0.000 1.340 280 I HN 0.436 nan 8.210 nan 0.000 0.455 281 T N 7.393 121.942 114.554 -0.008 0.000 2.749 281 T HA 0.586 4.974 4.350 0.063 0.000 0.287 281 T C -0.211 174.485 174.700 -0.006 0.000 0.970 281 T CA -0.127 61.971 62.100 -0.004 0.000 0.980 281 T CB 0.959 69.817 68.868 -0.016 0.000 0.924 281 T HN 0.397 nan 8.240 nan 0.000 0.456 282 I N 3.751 124.320 120.570 -0.001 0.000 2.362 282 I HA 0.392 4.600 4.170 0.063 0.000 0.289 282 I C 0.335 176.440 176.117 -0.020 0.000 0.994 282 I CA -0.146 61.148 61.300 -0.010 0.000 1.158 282 I CB 1.494 39.486 38.000 -0.014 0.000 1.315 282 I HN 0.646 nan 8.210 nan 0.000 0.451 283 S N 3.607 119.294 115.700 -0.021 0.000 2.542 283 S HA 0.973 5.481 4.470 0.063 0.000 0.293 283 S C -0.392 174.195 174.600 -0.022 0.000 1.089 283 S CA -0.846 57.341 58.200 -0.021 0.000 0.961 283 S CB 2.032 65.224 63.200 -0.013 0.000 1.062 283 S HN 0.781 nan 8.310 nan 0.000 0.483 284 G N 0.793 109.579 108.800 -0.023 0.000 2.612 284 G HA2 0.786 4.784 3.960 0.063 0.000 0.298 284 G HA3 0.786 4.784 3.960 0.063 0.000 0.298 284 G C -1.232 173.671 174.900 0.005 0.000 1.336 284 G CA -1.162 43.928 45.100 -0.016 0.000 0.953 284 G HN 1.011 nan 8.290 nan 0.000 0.482 285 R N 0.453 120.974 120.500 0.034 0.000 2.663 285 R HA 0.641 5.019 4.340 0.063 0.000 0.267 285 R C -1.203 175.142 176.300 0.073 0.000 1.038 285 R CA -1.092 55.037 56.100 0.049 0.000 0.886 285 R CB 1.483 31.819 30.300 0.059 0.000 1.249 285 R HN 0.502 nan 8.270 nan 0.000 0.463 286 M N 2.027 121.662 119.600 0.057 0.000 2.228 286 M HA 0.151 4.669 4.480 0.063 0.000 0.351 286 M C 0.605 176.962 176.300 0.094 0.000 1.233 286 M CA 0.732 56.056 55.300 0.039 0.000 1.129 286 M CB 1.395 33.967 32.600 -0.045 0.000 1.604 286 M HN 0.908 nan 8.290 nan 0.000 0.457 287 T N 1.895 116.517 114.554 0.114 0.000 3.026 287 T HA 0.309 4.697 4.350 0.063 0.000 0.245 287 T C -0.139 174.638 174.700 0.128 0.000 1.004 287 T CA -0.228 61.961 62.100 0.149 0.000 1.069 287 T CB 0.084 69.050 68.868 0.165 0.000 1.005 287 T HN 0.562 nan 8.240 nan 0.000 0.472 288 F N 2.242 122.074 119.950 -0.197 0.000 2.665 288 F HA 0.571 5.125 4.527 0.046 0.000 0.308 288 F C -1.713 173.875 175.800 -0.353 0.000 1.112 288 F CA -0.619 57.051 58.000 -0.551 0.000 0.972 288 F CB 1.839 40.402 39.000 -0.729 0.000 1.295 288 F HN 0.210 nan 8.300 nan 0.000 0.440 289 T N 1.262 115.014 114.554 -1.336 0.000 2.876 289 T HA 0.682 5.070 4.350 0.063 0.000 0.289 289 T C -0.225 173.543 174.700 -1.553 0.000 1.014 289 T CA -0.117 61.346 62.100 -1.062 0.000 0.986 289 T CB 1.425 70.043 68.868 -0.417 0.000 1.021 289 T HN 0.897 nan 8.240 nan 0.000 0.458 290 S N 1.779 116.873 115.700 -1.010 0.000 2.495 290 S HA 0.304 4.812 4.470 0.063 0.000 0.273 290 S C 1.257 175.670 174.600 -0.312 0.000 1.156 290 S CA -0.494 57.309 58.200 -0.661 0.000 1.032 290 S CB 0.236 62.998 63.200 -0.731 0.000 1.160 290 S HN 0.847 nan 8.310 nan 0.000 0.489 291 N N 0.134 118.741 118.700 -0.155 0.000 2.216 291 N HA 0.010 4.788 4.740 0.063 0.000 0.183 291 N C 0.978 176.464 175.510 -0.040 0.000 1.017 291 N CA 0.754 53.765 53.050 -0.064 0.000 0.861 291 N CB -0.098 38.384 38.487 -0.009 0.000 0.986 291 N HN 0.517 nan 8.380 nan 0.000 0.428 292 K N 0.016 120.402 120.400 -0.023 0.000 2.447 292 K HA 0.117 4.475 4.320 0.063 0.000 0.205 292 K C -0.644 175.970 176.600 0.024 0.000 1.059 292 K CA -0.217 56.079 56.287 0.014 0.000 1.065 292 K CB 1.143 33.668 32.500 0.042 0.000 0.885 292 K HN 0.092 nan 8.250 nan 0.000 0.545 293 S N -0.067 115.621 115.700 -0.020 0.000 2.564 293 S HA 0.648 5.156 4.470 0.063 0.000 0.274 293 S C -0.797 173.768 174.600 -0.057 0.000 1.124 293 S CA -0.956 57.253 58.200 0.016 0.000 0.869 293 S CB 1.801 65.056 63.200 0.093 0.000 1.105 293 S HN 0.008 nan 8.310 nan 0.000 0.472 294 M N 1.937 121.552 119.600 0.025 0.000 2.393 294 M HA 0.497 5.015 4.480 0.063 0.000 0.316 294 M C -0.679 175.680 176.300 0.098 0.000 1.087 294 M CA -0.293 54.997 55.300 -0.016 0.000 0.937 294 M CB 2.286 34.879 32.600 -0.012 0.000 1.668 294 M HN 0.830 nan 8.290 nan 0.000 0.438 295 E N 3.399 123.648 120.200 0.082 0.000 2.151 295 E HA 0.619 5.007 4.350 0.063 0.000 0.275 295 E C -1.672 175.047 176.600 0.197 0.000 0.936 295 E CA -0.483 56.029 56.400 0.187 0.000 0.777 295 E CB 1.306 31.121 29.700 0.191 0.000 1.108 295 E HN 0.601 nan 8.360 nan 0.000 0.401 296 I N 3.375 124.123 120.570 0.296 0.000 2.465 296 I HA 0.212 4.420 4.170 0.063 0.000 0.291 296 I C -0.173 176.152 176.117 0.347 0.000 1.014 296 I CA -0.629 60.828 61.300 0.262 0.000 1.093 296 I CB 1.971 40.089 38.000 0.197 0.000 1.267 296 I HN 0.494 nan 8.210 nan 0.000 0.431 297 E N 5.940 126.303 120.200 0.272 0.000 2.200 297 E HA 0.488 4.876 4.350 0.063 0.000 0.283 297 E C -1.537 175.097 176.600 0.057 0.000 1.015 297 E CA -0.529 55.961 56.400 0.151 0.000 0.819 297 E CB 1.358 31.153 29.700 0.159 0.000 1.081 297 E HN 0.381 nan 8.360 nan 0.000 0.397 298 V N 6.418 126.348 119.914 0.027 0.000 2.417 298 V HA 0.366 4.524 4.120 0.063 0.000 0.291 298 V C -0.137 175.939 176.094 -0.030 0.000 1.024 298 V CA -0.718 61.594 62.300 0.019 0.000 0.861 298 V CB 1.288 33.157 31.823 0.076 0.000 0.985 298 V HN 0.647 nan 8.190 nan 0.000 0.436 299 L N 5.090 126.297 121.223 -0.026 0.000 2.346 299 L HA 0.697 5.075 4.340 0.063 0.000 0.276 299 L C -0.787 176.076 176.870 -0.010 0.000 1.006 299 L CA -0.916 53.909 54.840 -0.024 0.000 0.817 299 L CB 2.191 44.236 42.059 -0.023 0.000 1.272 299 L HN 0.357 nan 8.230 nan 0.000 0.421 300 V N 1.319 121.235 119.914 0.002 0.000 2.357 300 V HA 0.410 4.568 4.120 0.063 0.000 0.284 300 V C -0.611 175.469 176.094 -0.022 0.000 1.018 300 V CA -0.706 61.595 62.300 0.002 0.000 0.841 300 V CB 1.530 33.371 31.823 0.029 0.000 0.991 300 V HN 0.620 nan 8.190 nan 0.000 0.437 301 D N 3.019 123.383 120.400 -0.060 0.000 2.299 301 D HA 0.813 5.491 4.640 0.063 0.000 0.243 301 D C -0.242 175.929 176.300 -0.215 0.000 0.982 301 D CA -0.208 53.710 54.000 -0.136 0.000 0.924 301 D CB 2.510 43.252 40.800 -0.097 0.000 1.238 301 D HN 0.726 nan 8.370 nan 0.000 0.484 302 A N 1.157 123.715 122.820 -0.436 0.000 2.374 302 A HA 0.495 4.853 4.320 0.063 0.000 0.305 302 A C -1.269 176.123 177.584 -0.320 0.000 1.053 302 A CA -0.808 50.970 52.037 -0.432 0.000 0.726 302 A CB 1.147 19.745 19.000 -0.669 0.000 1.229 302 A HN 0.326 nan 8.150 nan 0.000 0.431 303 D N 3.490 123.820 120.400 -0.117 0.000 2.217 303 D HA 0.508 5.186 4.640 0.063 0.000 0.243 303 D C -2.686 173.632 176.300 0.028 0.000 1.054 303 D CA -1.109 52.877 54.000 -0.024 0.000 0.838 303 D CB 1.778 42.572 40.800 -0.010 0.000 1.162 303 D HN 0.194 nan 8.370 nan 0.000 0.472 304 P HA 0.117 nan 4.420 nan 0.000 0.274 304 P C 0.350 177.679 177.300 0.047 0.000 1.237 304 P CA -0.386 62.762 63.100 0.081 0.000 0.793 304 P CB 1.052 32.815 31.700 0.105 0.000 0.977 305 V N 0.623 120.560 119.914 0.037 0.000 3.252 305 V HA 0.024 4.182 4.120 0.063 0.000 0.320 305 V C 1.046 177.153 176.094 0.021 0.000 1.459 305 V CA 0.092 62.406 62.300 0.022 0.000 1.095 305 V CB 0.390 32.220 31.823 0.011 0.000 0.997 305 V HN 0.385 nan 8.190 nan 0.000 0.469 306 V N -2.668 117.263 119.914 0.030 0.000 4.825 306 V HA 0.480 4.638 4.120 0.063 0.000 0.171 306 V C 0.276 176.386 176.094 0.026 0.000 1.220 306 V CA -0.228 62.087 62.300 0.025 0.000 1.426 306 V CB -0.243 31.597 31.823 0.029 0.000 1.936 306 V HN 0.210 nan 8.190 nan 0.000 0.388 307 D N 0.960 121.378 120.400 0.029 0.000 2.401 307 D HA 0.312 4.990 4.640 0.063 0.000 0.254 307 D C 1.262 177.581 176.300 0.032 0.000 1.192 307 D CA 0.610 54.626 54.000 0.027 0.000 0.885 307 D CB 1.419 42.234 40.800 0.025 0.000 1.147 307 D HN 0.421 nan 8.370 nan 0.000 0.478 308 S N 0.852 116.568 115.700 0.026 0.000 2.348 308 S HA -0.147 4.361 4.470 0.063 0.000 0.221 308 S C 1.482 176.100 174.600 0.031 0.000 1.033 308 S CA 0.724 58.940 58.200 0.027 0.000 1.010 308 S CB -0.018 63.194 63.200 0.020 0.000 0.891 308 S HN 0.446 nan 8.310 nan 0.000 0.442 309 S N 1.713 117.429 115.700 0.026 0.000 3.170 309 S HA 0.015 4.523 4.470 0.063 0.000 0.251 309 S C 0.112 174.730 174.600 0.030 0.000 1.036 309 S CA 0.512 58.726 58.200 0.024 0.000 1.181 309 S CB -0.380 62.830 63.200 0.017 0.000 0.922 309 S HN 0.275 nan 8.310 nan 0.000 0.514 310 Q N 1.539 121.366 119.800 0.044 0.000 2.294 310 Q HA 0.285 4.663 4.340 0.063 0.000 0.264 310 Q C -0.572 175.483 176.000 0.091 0.000 0.992 310 Q CA -0.437 55.404 55.803 0.063 0.000 0.747 310 Q CB 1.419 30.203 28.738 0.076 0.000 1.262 310 Q HN 0.106 nan 8.270 nan 0.000 0.452 311 K N 2.128 122.587 120.400 0.097 0.000 2.174 311 K HA 0.263 4.621 4.320 0.063 0.000 0.275 311 K C 0.064 176.775 176.600 0.185 0.000 1.015 311 K CA -0.493 55.858 56.287 0.106 0.000 0.933 311 K CB 0.897 33.442 32.500 0.075 0.000 1.025 311 K HN 0.629 nan 8.250 nan 0.000 0.463 312 R N 3.212 123.786 120.500 0.123 0.000 2.538 312 R HA -0.154 4.224 4.340 0.063 0.000 0.273 312 R C -1.024 175.368 176.300 0.152 0.000 0.967 312 R CA 0.927 57.078 56.100 0.083 0.000 1.101 312 R CB 0.031 30.341 30.300 0.018 0.000 0.908 312 R HN 0.563 nan 8.270 nan 0.000 0.411 313 Y N 0.562 120.874 120.300 0.021 0.000 2.588 313 Y HA 0.437 5.025 4.550 0.064 0.000 0.343 313 Y C -1.126 174.787 175.900 0.022 0.000 1.065 313 Y CA -1.822 56.287 58.100 0.016 0.000 1.038 313 Y CB 0.687 39.159 38.460 0.020 0.000 1.297 313 Y HN 0.599 nan 8.280 nan 0.000 0.467 314 R N 1.694 122.274 120.500 0.134 0.000 2.316 314 R HA 0.660 5.038 4.340 0.063 0.000 0.314 314 R C -0.131 176.297 176.300 0.213 0.000 1.069 314 R CA 0.732 56.871 56.100 0.065 0.000 0.959 314 R CB 0.808 31.097 30.300 -0.018 0.000 0.987 314 R HN 0.962 nan 8.270 nan 0.000 0.446 315 A N 3.277 126.188 122.820 0.152 0.000 2.055 315 A HA 0.609 4.967 4.320 0.063 0.000 0.205 315 A C 0.170 177.908 177.584 0.257 0.000 1.235 315 A CA 0.722 52.912 52.037 0.254 0.000 0.822 315 A CB 0.164 19.247 19.000 0.138 0.000 0.903 315 A HN 0.811 nan 8.150 nan 0.000 0.473 316 A N -1.055 121.875 122.820 0.184 0.000 2.586 316 A HA 0.714 5.072 4.320 0.063 0.000 0.290 316 A C -0.611 176.962 177.584 -0.018 0.000 1.086 316 A CA 0.213 52.232 52.037 -0.030 0.000 0.665 316 A CB 0.532 19.440 19.000 -0.155 0.000 1.279 316 A HN 1.428 nan 8.150 nan 0.000 0.423 317 S N -0.984 114.607 115.700 -0.181 0.000 2.587 317 S HA 0.999 5.507 4.470 0.063 0.000 0.269 317 S C -0.640 173.806 174.600 -0.256 0.000 1.154 317 S CA -0.083 58.035 58.200 -0.137 0.000 0.824 317 S CB 1.161 64.346 63.200 -0.024 0.000 1.118 317 S HN 2.678 nan 8.310 nan 0.000 0.462 318 A N 0.474 123.121 122.820 -0.289 0.000 2.597 318 A HA 0.721 5.079 4.320 0.063 0.000 0.292 318 A C -2.224 175.119 177.584 -0.402 0.000 1.057 318 A CA -0.809 51.036 52.037 -0.319 0.000 0.674 318 A CB 0.639 19.507 19.000 -0.220 0.000 1.278 318 A HN 0.820 nan 8.150 nan 0.000 0.416 319 F N 0.754 120.679 119.950 -0.043 0.000 2.402 319 F HA 0.635 5.195 4.527 0.053 0.000 0.355 319 F C -0.376 175.405 175.800 -0.031 0.000 1.123 319 F CA -0.411 57.611 58.000 0.037 0.000 1.021 319 F CB 1.237 40.240 39.000 0.005 0.000 1.160 319 F HN 0.431 nan 8.300 nan 0.000 0.451 320 F N 1.225 121.296 119.950 0.202 0.000 2.399 320 F HA 0.533 5.095 4.527 0.059 0.000 0.334 320 F C 0.536 176.431 175.800 0.158 0.000 1.097 320 F CA -0.387 57.697 58.000 0.141 0.000 1.076 320 F CB 1.650 40.784 39.000 0.224 0.000 1.162 320 F HN 0.219 nan 8.300 nan 0.000 0.495 321 T N 2.719 117.377 114.554 0.173 0.000 2.809 321 T HA 0.411 4.799 4.350 0.063 0.000 0.284 321 T C -1.211 173.485 174.700 -0.007 0.000 0.992 321 T CA -0.538 61.646 62.100 0.141 0.000 0.957 321 T CB 0.404 69.327 68.868 0.092 0.000 0.942 321 T HN 0.248 nan 8.240 nan 0.000 0.439 322 Y N 1.233 121.608 120.300 0.124 0.000 2.528 322 Y HA 0.730 5.317 4.550 0.062 0.000 0.335 322 Y C 0.061 176.003 175.900 0.070 0.000 1.093 322 Y CA -0.834 57.324 58.100 0.097 0.000 1.134 322 Y CB 1.630 40.139 38.460 0.082 0.000 1.253 322 Y HN 0.325 nan 8.280 nan 0.000 0.478 323 V N 1.103 121.154 119.914 0.228 0.000 2.876 323 V HA 0.434 4.592 4.120 0.063 0.000 0.312 323 V C -0.778 175.405 176.094 0.147 0.000 1.085 323 V CA -0.873 61.515 62.300 0.147 0.000 0.945 323 V CB 2.273 34.153 31.823 0.096 0.000 1.017 323 V HN 0.744 nan 8.190 nan 0.000 0.428 324 S N 4.873 120.636 115.700 0.106 0.000 2.462 324 S HA 0.773 5.281 4.470 0.063 0.000 0.294 324 S C -0.988 173.652 174.600 0.066 0.000 1.144 324 S CA -0.457 57.795 58.200 0.087 0.000 1.088 324 S CB 0.488 63.732 63.200 0.073 0.000 1.009 324 S HN 0.521 nan 8.310 nan 0.000 0.484 325 L N 3.870 125.129 121.223 0.060 0.000 2.346 325 L HA 0.529 4.907 4.340 0.063 0.000 0.274 325 L C 0.612 177.504 176.870 0.036 0.000 1.007 325 L CA -0.835 54.033 54.840 0.046 0.000 0.818 325 L CB 2.359 44.447 42.059 0.048 0.000 1.284 325 L HN 0.846 nan 8.230 nan 0.000 0.424 326 S N 0.615 116.332 115.700 0.029 0.000 2.641 326 S HA 0.154 4.662 4.470 0.063 0.000 0.261 326 S C 0.729 175.342 174.600 0.022 0.000 1.257 326 S CA -0.636 57.577 58.200 0.022 0.000 0.983 326 S CB 0.876 64.088 63.200 0.018 0.000 0.990 326 S HN 0.600 nan 8.310 nan 0.000 0.572 327 Q N 0.399 120.210 119.800 0.017 0.000 2.124 327 Q HA -0.106 4.272 4.340 0.063 0.000 0.202 327 Q C 1.950 177.959 176.000 0.016 0.000 0.977 327 Q CA 1.405 57.218 55.803 0.016 0.000 0.850 327 Q CB -0.490 28.256 28.738 0.013 0.000 0.901 327 Q HN 0.791 nan 8.270 nan 0.000 0.429 328 E N -0.619 119.590 120.200 0.015 0.000 2.268 328 E HA -0.093 4.295 4.350 0.063 0.000 0.195 328 E C 0.625 177.236 176.600 0.017 0.000 0.995 328 E CA 0.947 57.356 56.400 0.015 0.000 0.836 328 E CB 0.190 29.898 29.700 0.013 0.000 0.763 328 E HN 0.539 nan 8.360 nan 0.000 0.491 329 G N 1.424 110.236 108.800 0.020 0.000 2.148 329 G HA2 -0.245 3.753 3.960 0.063 0.000 0.203 329 G HA3 -0.245 3.753 3.960 0.063 0.000 0.203 329 G C 0.259 175.174 174.900 0.025 0.000 0.993 329 G CA 0.215 45.330 45.100 0.024 0.000 0.661 329 G HN 0.224 nan 8.290 nan 0.000 0.518 330 R N 0.587 121.101 120.500 0.023 0.000 2.500 330 R HA 0.611 4.989 4.340 0.063 0.000 0.275 330 R C 0.584 176.901 176.300 0.028 0.000 1.051 330 R CA 0.178 56.292 56.100 0.024 0.000 1.088 330 R CB 0.723 31.035 30.300 0.020 0.000 1.063 330 R HN 0.152 nan 8.270 nan 0.000 0.511 331 S N 2.789 118.507 115.700 0.031 0.000 2.505 331 S HA 0.240 4.748 4.470 0.063 0.000 0.276 331 S C -0.679 173.941 174.600 0.033 0.000 1.274 331 S CA -0.608 57.614 58.200 0.036 0.000 1.053 331 S CB 0.255 63.479 63.200 0.040 0.000 0.919 331 S HN 0.285 nan 8.310 nan 0.000 0.490 332 L N 7.328 128.572 121.223 0.034 0.000 2.334 332 L HA 0.586 4.964 4.340 0.063 0.000 0.275 332 L C -1.917 174.969 176.870 0.026 0.000 1.036 332 L CA -2.198 52.659 54.840 0.027 0.000 0.807 332 L CB 0.911 42.986 42.059 0.026 0.000 1.231 332 L HN 0.469 nan 8.230 nan 0.000 0.438 333 P HA 0.033 nan 4.420 nan 0.000 0.267 333 P C -0.700 176.609 177.300 0.014 0.000 1.200 333 P CA 0.010 63.117 63.100 0.012 0.000 0.772 333 P CB 0.701 32.404 31.700 0.006 0.000 0.855 334 V N 5.132 125.055 119.914 0.014 0.000 2.581 334 V HA 0.308 4.466 4.120 0.063 0.000 0.303 334 V C -2.062 174.054 176.094 0.036 0.000 1.041 334 V CA -2.159 60.163 62.300 0.036 0.000 0.907 334 V CB 1.444 33.291 31.823 0.040 0.000 0.994 334 V HN 0.508 nan 8.190 nan 0.000 0.442 335 P HA 0.082 nan 4.420 nan 0.000 0.264 335 P C -0.653 176.725 177.300 0.130 0.000 1.193 335 P CA -0.098 62.998 63.100 -0.006 0.000 0.763 335 P CB 0.250 31.821 31.700 -0.215 0.000 0.810 336 Q N 1.749 121.581 119.800 0.053 0.000 2.352 336 Q HA 0.192 4.570 4.340 0.063 0.000 0.260 336 Q C -0.167 175.914 176.000 0.135 0.000 0.976 336 Q CA -0.461 55.382 55.803 0.065 0.000 0.881 336 Q CB 0.489 29.234 28.738 0.012 0.000 1.235 336 Q HN 0.372 nan 8.270 nan 0.000 0.419 337 L N 3.094 124.404 121.223 0.146 0.000 2.331 337 L HA 0.238 4.616 4.340 0.063 0.000 0.278 337 L C -0.661 176.256 176.870 0.077 0.000 1.106 337 L CA -0.335 54.608 54.840 0.171 0.000 0.824 337 L CB 0.956 43.115 42.059 0.168 0.000 1.142 337 L HN 0.386 nan 8.230 nan 0.000 0.443 338 V N 4.379 124.309 119.914 0.027 0.000 2.313 338 V HA 0.635 4.793 4.120 0.063 0.000 0.278 338 V C -2.443 173.622 176.094 -0.048 0.000 1.017 338 V CA -1.898 60.362 62.300 -0.067 0.000 0.823 338 V CB 0.564 32.349 31.823 -0.063 0.000 1.010 338 V HN 0.708 nan 8.190 nan 0.000 0.443 339 P HA 0.426 nan 4.420 nan 0.000 0.272 339 P C 0.149 177.424 177.300 -0.042 0.000 1.223 339 P CA -0.088 62.987 63.100 -0.041 0.000 0.784 339 P CB 1.361 33.014 31.700 -0.078 0.000 0.923 340 E N -0.877 119.319 120.200 -0.006 0.000 2.564 340 E HA 0.029 4.417 4.350 0.063 0.000 0.203 340 E C 0.518 177.119 176.600 0.002 0.000 0.867 340 E CA 0.257 56.653 56.400 -0.007 0.000 1.250 340 E CB 0.030 29.732 29.700 0.004 0.000 1.215 340 E HN 0.573 nan 8.360 nan 0.000 0.566 341 T N -0.426 114.138 114.554 0.017 0.000 2.771 341 T HA 0.128 4.516 4.350 0.063 0.000 0.290 341 T C 1.173 175.886 174.700 0.022 0.000 1.005 341 T CA -0.587 61.525 62.100 0.020 0.000 0.944 341 T CB 0.967 69.852 68.868 0.028 0.000 1.147 341 T HN -0.171 nan 8.240 nan 0.000 0.534 342 E N 0.929 121.143 120.200 0.024 0.000 2.023 342 E HA -0.149 4.239 4.350 0.063 0.000 0.196 342 E C 1.832 178.456 176.600 0.040 0.000 1.003 342 E CA 1.612 58.028 56.400 0.027 0.000 0.809 342 E CB -0.608 29.107 29.700 0.024 0.000 0.755 342 E HN 0.690 nan 8.360 nan 0.000 0.449 343 D N 0.923 121.350 120.400 0.046 0.000 2.178 343 D HA -0.116 4.562 4.640 0.063 0.000 0.201 343 D C 1.813 178.162 176.300 0.082 0.000 0.980 343 D CA 0.820 54.856 54.000 0.059 0.000 0.842 343 D CB -0.276 40.557 40.800 0.055 0.000 0.948 343 D HN 0.340 nan 8.370 nan 0.000 0.472 344 E N 0.404 120.651 120.200 0.079 0.000 2.106 344 E HA -0.105 4.283 4.350 0.063 0.000 0.192 344 E C 1.884 178.566 176.600 0.138 0.000 0.984 344 E CA 0.728 57.193 56.400 0.108 0.000 0.806 344 E CB 0.092 29.841 29.700 0.083 0.000 0.750 344 E HN 0.256 nan 8.360 nan 0.000 0.458 345 K N 0.862 121.314 120.400 0.085 0.000 2.062 345 K HA -0.112 4.246 4.320 0.063 0.000 0.205 345 K C 2.148 178.831 176.600 0.137 0.000 1.051 345 K CA 0.830 57.167 56.287 0.082 0.000 0.941 345 K CB 0.005 32.518 32.500 0.021 0.000 0.719 345 K HN -0.079 nan 8.250 nan 0.000 0.440 346 K N 1.346 121.807 120.400 0.102 0.000 2.002 346 K HA -0.147 4.211 4.320 0.063 0.000 0.209 346 K C 2.127 178.792 176.600 0.108 0.000 1.048 346 K CA 1.365 57.706 56.287 0.090 0.000 0.930 346 K CB 0.055 32.594 32.500 0.064 0.000 0.714 346 K HN -0.002 nan 8.250 nan 0.000 0.438 347 R N -0.579 119.997 120.500 0.126 0.000 2.096 347 R HA -0.137 4.241 4.340 0.063 0.000 0.235 347 R C 2.285 178.663 176.300 0.131 0.000 1.127 347 R CA 1.526 57.697 56.100 0.119 0.000 0.968 347 R CB -0.367 30.018 30.300 0.142 0.000 0.861 347 R HN 0.248 nan 8.270 nan 0.000 0.440 348 F N 1.891 121.883 119.950 0.070 0.000 2.134 348 F HA -0.222 4.328 4.527 0.039 0.000 0.299 348 F C 2.354 178.189 175.800 0.057 0.000 1.097 348 F CA 1.723 59.798 58.000 0.126 0.000 1.264 348 F CB -0.053 39.026 39.000 0.132 0.000 1.001 348 F HN -0.082 nan 8.300 nan 0.000 0.479 349 E N 0.684 121.045 120.200 0.267 0.000 2.031 349 E HA -0.217 4.171 4.350 0.063 0.000 0.193 349 E C 2.060 178.614 176.600 -0.077 0.000 0.994 349 E CA 1.987 58.456 56.400 0.116 0.000 0.800 349 E CB -0.328 29.433 29.700 0.102 0.000 0.752 349 E HN 0.543 nan 8.360 nan 0.000 0.447 350 E N -0.739 119.414 120.200 -0.078 0.000 2.118 350 E HA -0.166 4.222 4.350 0.063 0.000 0.195 350 E C 2.042 178.453 176.600 -0.315 0.000 0.992 350 E CA 0.960 57.267 56.400 -0.154 0.000 0.804 350 E CB -0.363 29.274 29.700 -0.104 0.000 0.741 350 E HN 0.412 nan 8.360 nan 0.000 0.458 351 G N 1.779 110.341 108.800 -0.397 0.000 2.433 351 G HA2 -0.342 3.656 3.960 0.063 0.000 0.216 351 G HA3 -0.342 3.656 3.960 0.063 0.000 0.216 351 G C 1.453 175.695 174.900 -1.098 0.000 1.186 351 G CA 0.980 45.682 45.100 -0.663 0.000 0.779 351 G HN 0.143 nan 8.290 nan 0.000 0.543 352 K N 0.361 119.979 120.400 -1.304 0.000 2.074 352 K HA -0.103 4.255 4.320 0.063 0.000 0.209 352 K C 2.605 178.933 176.600 -0.454 0.000 1.048 352 K CA 1.637 57.280 56.287 -1.073 0.000 0.926 352 K CB -0.698 31.550 32.500 -0.419 0.000 0.713 352 K HN 0.250 nan 8.250 nan 0.000 0.444 353 G N 0.975 109.577 108.800 -0.329 0.000 2.491 353 G HA2 -0.283 3.715 3.960 0.063 0.000 0.218 353 G HA3 -0.283 3.715 3.960 0.063 0.000 0.218 353 G C 1.454 176.228 174.900 -0.210 0.000 1.180 353 G CA 0.926 45.903 45.100 -0.205 0.000 0.774 353 G HN 0.337 nan 8.290 nan 0.000 0.562 354 R N -1.111 119.223 120.500 -0.276 0.000 2.148 354 R HA -0.045 4.333 4.340 0.063 0.000 0.227 354 R C 2.291 178.484 176.300 -0.178 0.000 1.103 354 R CA 1.124 57.081 56.100 -0.238 0.000 0.983 354 R CB -0.436 29.667 30.300 -0.328 0.000 0.874 354 R HN 0.548 nan 8.270 nan 0.000 0.451 355 Y N 1.541 121.631 120.300 -0.350 0.000 2.163 355 Y HA -0.147 4.444 4.550 0.069 0.000 0.288 355 Y C 1.886 177.700 175.900 -0.144 0.000 1.136 355 Y CA 1.355 59.315 58.100 -0.234 0.000 1.147 355 Y CB -0.302 37.980 38.460 -0.298 0.000 0.987 355 Y HN -0.102 nan 8.280 nan 0.000 0.509 356 L N 0.038 121.145 121.223 -0.195 0.000 2.012 356 L HA -0.297 4.081 4.340 0.063 0.000 0.210 356 L C 2.600 179.342 176.870 -0.212 0.000 1.073 356 L CA 1.907 56.616 54.840 -0.218 0.000 0.748 356 L CB -0.789 41.219 42.059 -0.085 0.000 0.891 356 L HN 0.273 nan 8.230 nan 0.000 0.431 357 Q N -0.632 119.070 119.800 -0.163 0.000 2.112 357 Q HA -0.254 4.124 4.340 0.063 0.000 0.206 357 Q C 2.329 178.242 176.000 -0.146 0.000 0.987 357 Q CA 1.839 57.562 55.803 -0.133 0.000 0.858 357 Q CB -0.155 28.517 28.738 -0.109 0.000 0.905 357 Q HN 0.490 nan 8.270 nan 0.000 0.420 358 M N -0.009 119.485 119.600 -0.178 0.000 2.159 358 M HA -0.190 4.328 4.480 0.063 0.000 0.263 358 M C 1.994 178.183 176.300 -0.186 0.000 1.063 358 M CA 1.272 56.475 55.300 -0.162 0.000 1.110 358 M CB -0.059 32.452 32.600 -0.148 0.000 1.374 358 M HN 0.021 nan 8.290 nan 0.000 0.411 359 K N 0.184 120.415 120.400 -0.281 0.000 2.057 359 K HA -0.124 4.234 4.320 0.063 0.000 0.207 359 K C 2.067 178.578 176.600 -0.149 0.000 1.049 359 K CA 1.595 57.734 56.287 -0.246 0.000 0.931 359 K CB -0.335 31.964 32.500 -0.334 0.000 0.714 359 K HN 0.330 nan 8.250 nan 0.000 0.440 360 A N 1.906 124.645 122.820 -0.135 0.000 1.845 360 A HA -0.213 4.145 4.320 0.063 0.000 0.215 360 A C 2.388 179.926 177.584 -0.076 0.000 1.195 360 A CA 2.944 54.926 52.037 -0.091 0.000 0.616 360 A CB -0.962 17.989 19.000 -0.081 0.000 0.832 360 A HN 0.348 nan 8.150 nan 0.000 0.443 361 K N -0.161 120.192 120.400 -0.078 0.000 2.259 361 K HA -0.246 4.112 4.320 0.063 0.000 0.206 361 K C 2.110 178.678 176.600 -0.054 0.000 1.044 361 K CA 2.459 58.709 56.287 -0.062 0.000 0.931 361 K CB -0.644 31.818 32.500 -0.064 0.000 0.726 361 K HN 0.710 nan 8.250 nan 0.000 0.467 362 R N -1.403 119.061 120.500 -0.060 0.000 2.243 362 R HA 0.102 4.480 4.340 0.063 0.000 0.193 362 R C 1.957 178.230 176.300 -0.044 0.000 0.933 362 R CA 1.064 57.135 56.100 -0.049 0.000 1.105 362 R CB -0.302 29.968 30.300 -0.051 0.000 1.169 362 R HN 0.570 nan 8.270 nan 0.000 0.599 363 Q N 0.000 119.769 119.800 -0.052 0.000 2.315 363 Q HA 0.000 4.378 4.340 0.063 0.000 0.214 363 Q CA 0.000 55.777 55.803 -0.044 0.000 1.022 363 Q CB 0.000 28.709 28.738 -0.048 0.000 1.108 363 Q HN 0.000 nan 8.270 nan 0.000 0.481