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 2gj9_1_A DATA FIRST_RESID 216 DATA SEQUENCE GMKVVIAGRP NAGKSSLLNA LAGREAAIVT DIAGTTRDVL REHIHIDGMP DATA SEQUENCE LHIIDTAGLR EASDEVERIG IERAWQEIEQ ADRVLFMVDG TTTDAVDPAE DATA SEQUENCE IWPEFIARLP AKLPITVVRN KADITGETLG MSEVNGHALI RLSARTGEGV DATA SEQUENCE DVLRNHLKQS M 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 216 G HA2 0.000 nan 3.960 nan 0.000 0.244 216 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 216 G C 0.000 174.928 174.900 0.047 0.000 0.946 216 G CA 0.000 45.119 45.100 0.031 0.000 0.502 217 M N 0.920 120.545 119.600 0.042 0.000 2.267 217 M HA 0.451 4.929 4.480 -0.004 0.000 0.303 217 M C -0.117 176.230 176.300 0.078 0.000 1.164 217 M CA -0.044 55.284 55.300 0.047 0.000 1.060 217 M CB 1.247 33.859 32.600 0.020 0.000 1.455 217 M HN 0.083 nan 8.290 nan 0.000 0.483 218 K N 1.399 121.834 120.400 0.059 0.000 2.281 218 K HA 0.446 4.763 4.320 -0.004 0.000 0.272 218 K C -1.575 175.034 176.600 0.014 0.000 1.048 218 K CA -0.374 55.940 56.287 0.045 0.000 0.898 218 K CB 1.064 33.564 32.500 0.001 0.000 1.128 218 K HN 0.381 nan 8.250 nan 0.000 0.460 219 V N 4.555 124.480 119.914 0.017 0.000 2.350 219 V HA 0.210 4.327 4.120 -0.004 0.000 0.276 219 V C -0.115 175.976 176.094 -0.005 0.000 1.028 219 V CA -0.869 61.436 62.300 0.009 0.000 0.860 219 V CB 1.507 33.339 31.823 0.014 0.000 0.990 219 V HN 0.400 nan 8.190 nan 0.000 0.453 220 V N 6.790 126.699 119.914 -0.008 0.000 2.394 220 V HA 0.462 4.580 4.120 -0.004 0.000 0.282 220 V C 0.036 176.135 176.094 0.009 0.000 1.031 220 V CA -0.442 61.845 62.300 -0.021 0.000 0.881 220 V CB 1.699 33.494 31.823 -0.047 0.000 0.982 220 V HN 0.664 nan 8.190 nan 0.000 0.451 221 I N 4.673 125.246 120.570 0.006 0.000 2.325 221 I HA 0.713 4.881 4.170 -0.004 0.000 0.291 221 I C 0.390 176.518 176.117 0.018 0.000 1.019 221 I CA 0.095 61.410 61.300 0.024 0.000 1.302 221 I CB 1.164 39.172 38.000 0.013 0.000 1.401 221 I HN 0.720 nan 8.210 nan 0.000 0.485 222 A N 4.594 127.448 122.820 0.056 0.000 2.556 222 A HA 1.016 5.333 4.320 -0.004 0.000 0.294 222 A C -0.239 177.380 177.584 0.059 0.000 1.091 222 A CA -0.126 51.935 52.037 0.041 0.000 0.704 222 A CB 1.958 21.003 19.000 0.076 0.000 1.300 222 A HN 0.938 nan 8.150 nan 0.000 0.406 223 G N 0.095 108.886 108.800 -0.016 0.000 2.352 223 G HA2 0.365 4.322 3.960 -0.004 0.000 0.283 223 G HA3 0.365 4.322 3.960 -0.004 0.000 0.283 223 G C -1.202 173.745 174.900 0.078 0.000 1.308 223 G CA -0.997 44.124 45.100 0.035 0.000 0.892 223 G HN 0.773 nan 8.290 nan 0.000 0.504 224 R N 0.448 120.979 120.500 0.052 0.000 2.560 224 R HA 0.431 4.769 4.340 -0.004 0.000 0.270 224 R C -2.310 173.978 176.300 -0.020 0.000 1.074 224 R CA -1.225 54.874 56.100 -0.003 0.000 1.140 224 R CB 0.550 30.763 30.300 -0.145 0.000 1.073 224 R HN 0.247 nan 8.270 nan 0.000 0.527 225 P HA -0.061 nan 4.420 nan 0.000 0.266 225 P C -0.410 176.868 177.300 -0.037 0.000 1.193 225 P CA 0.341 63.431 63.100 -0.016 0.000 0.770 225 P CB 0.355 32.049 31.700 -0.010 0.000 0.836 226 N N 0.233 118.915 118.700 -0.031 0.000 2.828 226 N HA -0.230 4.508 4.740 -0.004 0.000 0.248 226 N C 0.948 176.428 175.510 -0.050 0.000 1.044 226 N CA 1.297 54.325 53.050 -0.037 0.000 0.851 226 N CB -1.658 36.806 38.487 -0.038 0.000 1.136 226 N HN 0.507 nan 8.380 nan 0.000 0.572 227 A N -0.111 122.674 122.820 -0.058 0.000 2.015 227 A HA 0.389 4.706 4.320 -0.004 0.000 0.219 227 A C 1.757 179.301 177.584 -0.066 0.000 1.163 227 A CA 2.012 54.002 52.037 -0.079 0.000 0.646 227 A CB -0.255 18.687 19.000 -0.097 0.000 0.806 227 A HN 1.364 nan 8.150 nan 0.000 0.448 228 G N -1.244 107.528 108.800 -0.047 0.000 2.151 228 G HA2 -0.162 3.796 3.960 -0.004 0.000 0.156 228 G HA3 -0.162 3.796 3.960 -0.004 0.000 0.156 228 G C 0.637 175.519 174.900 -0.029 0.000 1.017 228 G CA 0.440 45.518 45.100 -0.037 0.000 0.686 228 G HN 0.449 nan 8.290 nan 0.000 0.503 229 K N 0.354 120.739 120.400 -0.025 0.000 2.062 229 K HA 0.031 4.348 4.320 -0.004 0.000 0.205 229 K C 2.552 179.147 176.600 -0.009 0.000 1.051 229 K CA 1.497 57.774 56.287 -0.016 0.000 0.941 229 K CB -0.173 32.320 32.500 -0.013 0.000 0.719 229 K HN 0.292 nan 8.250 nan 0.000 0.440 230 S N 1.134 116.829 115.700 -0.008 0.000 2.382 230 S HA -0.099 4.369 4.470 -0.004 0.000 0.228 230 S C 2.099 176.697 174.600 -0.004 0.000 1.027 230 S CA 1.241 59.439 58.200 -0.003 0.000 0.991 230 S CB -0.152 63.046 63.200 -0.002 0.000 0.823 230 S HN 0.195 nan 8.310 nan 0.000 0.469 231 S N 1.679 117.374 115.700 -0.008 0.000 2.370 231 S HA -0.059 4.409 4.470 -0.004 0.000 0.226 231 S C 1.797 176.393 174.600 -0.006 0.000 1.033 231 S CA 0.977 59.172 58.200 -0.009 0.000 1.011 231 S CB -0.420 62.771 63.200 -0.014 0.000 0.852 231 S HN 0.317 nan 8.310 nan 0.000 0.457 232 L N 1.490 122.709 121.223 -0.007 0.000 2.027 232 L HA 0.058 4.396 4.340 -0.004 0.000 0.206 232 L C 2.100 178.972 176.870 0.002 0.000 1.074 232 L CA 1.325 56.164 54.840 -0.003 0.000 0.745 232 L CB -0.778 41.279 42.059 -0.003 0.000 0.898 232 L HN 0.279 nan 8.230 nan 0.000 0.433 233 L N -0.111 121.114 121.223 0.003 0.000 2.043 233 L HA -0.301 4.037 4.340 -0.004 0.000 0.212 233 L C 2.052 178.927 176.870 0.007 0.000 1.075 233 L CA 2.375 57.219 54.840 0.007 0.000 0.752 233 L CB -0.782 41.282 42.059 0.009 0.000 0.891 233 L HN 0.477 nan 8.230 nan 0.000 0.432 234 N N -0.873 117.830 118.700 0.005 0.000 2.270 234 N HA -0.081 4.656 4.740 -0.004 0.000 0.181 234 N C 1.835 177.347 175.510 0.004 0.000 1.016 234 N CA 0.837 53.890 53.050 0.005 0.000 0.870 234 N CB -0.269 38.221 38.487 0.004 0.000 0.979 234 N HN 0.500 nan 8.380 nan 0.000 0.431 235 A N 1.418 124.240 122.820 0.002 0.000 1.898 235 A HA -0.055 4.263 4.320 -0.004 0.000 0.216 235 A C 2.149 179.734 177.584 0.003 0.000 1.181 235 A CA 0.933 52.971 52.037 0.002 0.000 0.620 235 A CB -0.654 18.346 19.000 0.000 0.000 0.819 235 A HN 0.136 nan 8.150 nan 0.000 0.442 236 L N -0.734 120.492 121.223 0.004 0.000 2.017 236 L HA -0.177 4.161 4.340 -0.004 0.000 0.208 236 L C 3.013 179.882 176.870 -0.002 0.000 1.073 236 L CA 1.194 56.035 54.840 0.002 0.000 0.745 236 L CB -0.528 41.532 42.059 0.003 0.000 0.894 236 L HN 0.407 nan 8.230 nan 0.000 0.432 237 A N -0.309 122.511 122.820 0.001 0.000 2.121 237 A HA 0.058 4.376 4.320 -0.004 0.000 0.218 237 A C 1.865 179.452 177.584 0.005 0.000 1.154 237 A CA 1.022 53.060 52.037 0.002 0.000 0.679 237 A CB -0.842 18.164 19.000 0.010 0.000 0.795 237 A HN 0.594 nan 8.150 nan 0.000 0.458 238 G N -0.694 108.109 108.800 0.005 0.000 2.179 238 G HA2 -0.303 3.654 3.960 -0.004 0.000 0.257 238 G HA3 -0.303 3.654 3.960 -0.004 0.000 0.257 238 G C 0.185 175.089 174.900 0.007 0.000 1.010 238 G CA 1.139 46.242 45.100 0.006 0.000 0.736 238 G HN 1.411 nan 8.290 nan 0.000 0.513 239 R N -2.519 117.986 120.500 0.008 0.000 2.747 239 R HA 0.624 4.961 4.340 -0.004 0.000 0.272 239 R C -0.871 175.434 176.300 0.009 0.000 1.032 239 R CA -1.012 55.093 56.100 0.009 0.000 0.896 239 R CB 0.591 30.898 30.300 0.012 0.000 1.253 239 R HN -0.095 nan 8.270 nan 0.000 0.461 240 E N 0.966 121.172 120.200 0.009 0.000 2.232 240 E HA 0.165 4.512 4.350 -0.004 0.000 0.296 240 E C 0.553 177.160 176.600 0.011 0.000 1.372 240 E CA 0.254 56.659 56.400 0.008 0.000 1.527 240 E CB 1.027 30.731 29.700 0.006 0.000 1.424 240 E HN 0.667 nan 8.360 nan 0.000 0.485 241 A N 1.192 124.020 122.820 0.013 0.000 1.908 241 A HA 0.001 4.319 4.320 -0.004 0.000 0.218 241 A C 1.329 178.922 177.584 0.015 0.000 1.181 241 A CA 1.512 53.559 52.037 0.017 0.000 0.627 241 A CB 0.134 19.148 19.000 0.022 0.000 0.818 241 A HN 0.383 nan 8.150 nan 0.000 0.445 242 A N -0.728 122.099 122.820 0.012 0.000 2.324 242 A HA 0.635 4.953 4.320 -0.004 0.000 0.330 242 A C -0.148 177.439 177.584 0.006 0.000 1.165 242 A CA -0.673 51.370 52.037 0.009 0.000 0.813 242 A CB 0.361 19.365 19.000 0.008 0.000 1.197 242 A HN 0.329 nan 8.150 nan 0.000 0.484 243 I N 2.073 122.646 120.570 0.006 0.000 2.618 243 I HA 0.149 4.317 4.170 -0.004 0.000 0.284 243 I C -0.421 175.697 176.117 0.002 0.000 1.146 243 I CA 0.226 61.528 61.300 0.004 0.000 1.425 243 I CB 0.733 38.736 38.000 0.005 0.000 1.383 243 I HN 0.242 nan 8.210 nan 0.000 0.562 244 V N 5.665 125.579 119.914 -0.000 0.000 2.495 244 V HA 0.611 4.729 4.120 -0.004 0.000 0.298 244 V C 0.146 176.237 176.094 -0.004 0.000 1.031 244 V CA -0.279 62.019 62.300 -0.003 0.000 0.871 244 V CB 2.004 33.824 31.823 -0.005 0.000 0.988 244 V HN 0.956 nan 8.190 nan 0.000 0.432 245 T N -0.386 114.165 114.554 -0.006 0.000 2.787 245 T HA 0.343 4.691 4.350 -0.004 0.000 0.297 245 T C 0.115 174.810 174.700 -0.009 0.000 1.221 245 T CA -0.169 61.927 62.100 -0.006 0.000 1.006 245 T CB 1.781 70.646 68.868 -0.004 0.000 1.328 245 T HN 0.598 nan 8.240 nan 0.000 0.509 246 D N 0.036 120.430 120.400 -0.010 0.000 2.363 246 D HA 0.106 4.743 4.640 -0.004 0.000 0.226 246 D C 0.412 176.705 176.300 -0.013 0.000 1.020 246 D CA 0.012 54.004 54.000 -0.013 0.000 0.892 246 D CB -0.646 40.146 40.800 -0.013 0.000 0.900 246 D HN 0.658 nan 8.370 nan 0.000 0.531 247 I N 1.045 121.609 120.570 -0.009 0.000 2.312 247 I HA 0.340 4.508 4.170 -0.004 0.000 0.291 247 I C 0.620 176.733 176.117 -0.007 0.000 1.031 247 I CA -1.081 60.215 61.300 -0.008 0.000 1.293 247 I CB 1.199 39.197 38.000 -0.004 0.000 1.403 247 I HN -0.054 nan 8.210 nan 0.000 0.484 248 A N 4.838 127.652 122.820 -0.009 0.000 2.498 248 A HA 0.459 4.777 4.320 -0.004 0.000 0.239 248 A C 1.233 178.817 177.584 0.001 0.000 1.068 248 A CA 0.527 52.560 52.037 -0.008 0.000 0.766 248 A CB -0.206 18.787 19.000 -0.012 0.000 1.003 248 A HN 1.277 nan 8.150 nan 0.000 0.497 249 G N 1.803 110.606 108.800 0.005 0.000 2.149 249 G HA2 -0.211 3.747 3.960 -0.004 0.000 0.235 249 G HA3 -0.211 3.747 3.960 -0.004 0.000 0.235 249 G C 0.668 175.574 174.900 0.010 0.000 1.018 249 G CA 0.761 45.869 45.100 0.012 0.000 0.728 249 G HN 0.991 nan 8.290 nan 0.000 0.508 250 T N 0.527 115.085 114.554 0.006 0.000 2.698 250 T HA 0.059 4.407 4.350 -0.004 0.000 0.260 250 T C 1.600 176.305 174.700 0.008 0.000 1.044 250 T CA 1.729 63.833 62.100 0.005 0.000 1.149 250 T CB -0.102 68.767 68.868 0.002 0.000 0.864 250 T HN 0.505 nan 8.240 nan 0.000 0.419 251 T N 2.207 116.765 114.554 0.008 0.000 2.851 251 T HA 0.392 4.740 4.350 -0.004 0.000 0.298 251 T C 0.711 175.420 174.700 0.014 0.000 0.977 251 T CA -0.078 62.028 62.100 0.009 0.000 1.126 251 T CB 1.523 70.394 68.868 0.006 0.000 0.916 251 T HN 0.181 nan 8.240 nan 0.000 0.529 252 R N 0.603 121.112 120.500 0.016 0.000 3.275 252 R HA 0.189 4.526 4.340 -0.004 0.000 0.154 252 R C 0.007 176.318 176.300 0.019 0.000 0.843 252 R CA -0.329 55.783 56.100 0.021 0.000 1.027 252 R CB -0.010 30.304 30.300 0.022 0.000 1.423 252 R HN 0.510 nan 8.270 nan 0.000 0.530 253 D N 1.736 122.146 120.400 0.016 0.000 2.478 253 D HA -0.007 4.630 4.640 -0.004 0.000 0.234 253 D C -0.230 176.076 176.300 0.009 0.000 1.154 253 D CA 0.536 54.544 54.000 0.014 0.000 0.874 253 D CB 0.987 41.795 40.800 0.014 0.000 1.198 253 D HN -0.166 nan 8.370 nan 0.000 0.455 254 V N 3.321 123.238 119.914 0.006 0.000 2.555 254 V HA 0.121 4.238 4.120 -0.004 0.000 0.286 254 V C 0.541 176.634 176.094 -0.003 0.000 1.044 254 V CA -0.193 62.104 62.300 -0.005 0.000 1.026 254 V CB 0.596 32.411 31.823 -0.013 0.000 0.981 254 V HN 0.230 nan 8.190 nan 0.000 0.480 255 L N 6.557 127.778 121.223 -0.004 0.000 2.333 255 L HA 0.656 4.994 4.340 -0.004 0.000 0.280 255 L C -0.068 176.804 176.870 0.004 0.000 1.004 255 L CA -0.630 54.214 54.840 0.008 0.000 0.820 255 L CB 1.504 43.570 42.059 0.013 0.000 1.247 255 L HN 0.553 nan 8.230 nan 0.000 0.416 256 R N 2.441 122.959 120.500 0.030 0.000 2.437 256 R HA 0.563 4.901 4.340 -0.004 0.000 0.310 256 R C -0.991 175.404 176.300 0.158 0.000 0.955 256 R CA -0.847 55.287 56.100 0.057 0.000 0.851 256 R CB 2.401 32.740 30.300 0.066 0.000 1.161 256 R HN 0.439 nan 8.270 nan 0.000 0.446 257 E N 1.599 121.915 120.200 0.194 0.000 2.238 257 E HA 0.159 4.507 4.350 -0.004 0.000 0.267 257 E C -1.266 175.474 176.600 0.233 0.000 0.887 257 E CA -0.864 55.637 56.400 0.168 0.000 0.769 257 E CB 2.164 31.913 29.700 0.081 0.000 1.187 257 E HN 0.478 nan 8.360 nan 0.000 0.416 258 H N 2.551 121.621 119.070 -0.000 0.000 2.504 258 H HA 0.515 5.069 4.556 -0.004 0.000 0.322 258 H C -0.357 174.899 175.328 -0.120 0.000 1.055 258 H CA -0.536 55.418 56.048 -0.157 0.000 1.231 258 H CB 0.175 29.764 29.762 -0.288 0.000 1.417 258 H HN 0.538 nan 8.280 nan 0.000 0.472 259 I N 1.226 121.413 120.570 -0.638 0.000 3.170 259 I HA 0.556 4.724 4.170 -0.004 0.000 0.312 259 I C -0.966 174.680 176.117 -0.785 0.000 1.085 259 I CA -1.023 59.972 61.300 -0.508 0.000 0.999 259 I CB 2.542 40.428 38.000 -0.190 0.000 1.233 259 I HN 0.531 nan 8.210 nan 0.000 0.467 260 H N 2.510 121.428 119.070 -0.253 0.000 2.679 260 H HA 0.617 5.170 4.556 -0.004 0.000 0.360 260 H C -1.270 174.007 175.328 -0.085 0.000 1.105 260 H CA -0.463 55.492 56.048 -0.155 0.000 1.196 260 H CB 2.589 32.285 29.762 -0.110 0.000 1.636 260 H HN 0.472 nan 8.280 nan 0.000 0.531 261 I N 1.721 122.316 120.570 0.042 0.000 2.466 261 I HA 0.038 4.206 4.170 -0.004 0.000 0.289 261 I C 0.227 176.365 176.117 0.036 0.000 1.026 261 I CA -0.577 60.739 61.300 0.027 0.000 1.078 261 I CB 1.649 39.650 38.000 0.002 0.000 1.249 261 I HN 0.609 nan 8.210 nan 0.000 0.429 262 D N 5.178 125.595 120.400 0.029 0.000 2.692 262 D HA -0.222 4.416 4.640 -0.004 0.000 0.233 262 D C 1.236 177.556 176.300 0.033 0.000 1.172 262 D CA 1.679 55.693 54.000 0.023 0.000 0.636 262 D CB -0.602 40.208 40.800 0.016 0.000 1.028 262 D HN 1.118 nan 8.370 nan 0.000 0.419 263 G N -0.270 108.559 108.800 0.049 0.000 2.328 263 G HA2 -0.384 3.573 3.960 -0.004 0.000 0.256 263 G HA3 -0.384 3.573 3.960 -0.004 0.000 0.256 263 G C 0.619 175.603 174.900 0.139 0.000 1.014 263 G CA 0.511 45.650 45.100 0.064 0.000 0.620 263 G HN 0.597 nan 8.290 nan 0.000 0.530 264 M N 3.574 123.231 119.600 0.094 0.000 2.251 264 M HA 0.306 4.784 4.480 -0.004 0.000 0.346 264 M C -1.886 174.442 176.300 0.047 0.000 1.499 264 M CA -1.373 53.968 55.300 0.069 0.000 1.128 264 M CB 0.648 33.263 32.600 0.025 0.000 1.809 264 M HN 0.124 nan 8.290 nan 0.000 0.464 265 P HA 0.257 nan 4.420 nan 0.000 0.275 265 P C -1.447 175.782 177.300 -0.118 0.000 1.228 265 P CA -0.377 62.634 63.100 -0.149 0.000 0.786 265 P CB 1.340 33.088 31.700 0.080 0.000 0.927 266 L N 2.120 123.205 121.223 -0.230 0.000 2.526 266 L HA 0.303 4.641 4.340 -0.004 0.000 0.263 266 L C -0.730 176.129 176.870 -0.018 0.000 0.943 266 L CA -0.612 54.179 54.840 -0.081 0.000 0.859 266 L CB 2.220 44.229 42.059 -0.083 0.000 1.313 266 L HN 0.583 nan 8.230 nan 0.000 0.406 267 H N 4.555 123.631 119.070 0.010 0.000 2.580 267 H HA 0.457 5.010 4.556 -0.004 0.000 0.322 267 H C -0.583 174.742 175.328 -0.004 0.000 1.082 267 H CA -0.766 55.299 56.048 0.028 0.000 1.383 267 H CB 1.164 30.950 29.762 0.040 0.000 1.450 267 H HN 0.262 nan 8.280 nan 0.000 0.505 268 I N 6.741 127.425 120.570 0.189 0.000 2.389 268 I HA 0.211 4.379 4.170 -0.004 0.000 0.288 268 I C -0.462 175.664 176.117 0.015 0.000 0.999 268 I CA -0.605 60.732 61.300 0.062 0.000 1.129 268 I CB 1.098 39.123 38.000 0.042 0.000 1.288 268 I HN 0.479 nan 8.210 nan 0.000 0.444 269 I N 5.120 125.667 120.570 -0.038 0.000 2.406 269 I HA 0.312 4.480 4.170 -0.004 0.000 0.290 269 I C -0.151 175.945 176.117 -0.034 0.000 0.999 269 I CA -0.290 60.969 61.300 -0.069 0.000 1.124 269 I CB 1.759 39.678 38.000 -0.135 0.000 1.289 269 I HN 0.400 nan 8.210 nan 0.000 0.441 270 D N 4.177 124.564 120.400 -0.022 0.000 2.181 270 D HA 0.679 5.316 4.640 -0.004 0.000 0.248 270 D C -0.591 175.698 176.300 -0.018 0.000 1.020 270 D CA -0.064 53.928 54.000 -0.013 0.000 0.891 270 D CB 1.429 42.228 40.800 -0.002 0.000 1.187 270 D HN 0.630 nan 8.370 nan 0.000 0.443 271 T N -0.610 113.934 114.554 -0.017 0.000 2.896 271 T HA 0.747 5.095 4.350 -0.004 0.000 0.297 271 T C -0.330 174.367 174.700 -0.006 0.000 1.108 271 T CA -0.993 61.096 62.100 -0.019 0.000 1.004 271 T CB 1.159 70.001 68.868 -0.043 0.000 1.159 271 T HN 0.433 nan 8.240 nan 0.000 0.499 272 A N 1.055 123.878 122.820 0.005 0.000 2.520 272 A HA 0.593 4.910 4.320 -0.004 0.000 0.245 272 A C 1.099 178.700 177.584 0.027 0.000 1.072 272 A CA 0.032 52.080 52.037 0.020 0.000 0.761 272 A CB -0.780 18.241 19.000 0.034 0.000 1.004 272 A HN 1.442 nan 8.150 nan 0.000 0.499 273 G N 1.290 110.108 108.800 0.031 0.000 2.414 273 G HA2 0.393 4.351 3.960 -0.004 0.000 0.236 273 G HA3 0.393 4.351 3.960 -0.004 0.000 0.236 273 G C -0.008 174.951 174.900 0.100 0.000 1.293 273 G CA -0.508 44.621 45.100 0.048 0.000 0.869 273 G HN 0.759 nan 8.290 nan 0.000 0.556 274 L N 2.690 124.018 121.223 0.175 0.000 2.325 274 L HA 0.506 4.844 4.340 -0.004 0.000 0.284 274 L C 0.898 177.967 176.870 0.332 0.000 1.089 274 L CA -0.388 54.638 54.840 0.311 0.000 0.836 274 L CB 0.138 42.469 42.059 0.454 0.000 1.184 274 L HN 0.848 nan 8.230 nan 0.000 0.444 275 R N 1.376 122.019 120.500 0.237 0.000 2.781 275 R HA 0.418 4.756 4.340 -0.004 0.000 0.268 275 R C -0.983 175.409 176.300 0.154 0.000 1.047 275 R CA -1.013 55.187 56.100 0.167 0.000 0.925 275 R CB 1.247 31.587 30.300 0.065 0.000 1.246 275 R HN 0.278 nan 8.270 nan 0.000 0.456 276 E N 0.690 120.955 120.200 0.109 0.000 1.893 276 E HA 0.308 4.656 4.350 -0.004 0.000 0.269 276 E C -0.972 175.665 176.600 0.062 0.000 1.129 276 E CA -0.291 56.161 56.400 0.088 0.000 0.904 276 E CB 0.968 30.711 29.700 0.071 0.000 1.077 276 E HN 0.529 nan 8.360 nan 0.000 0.407 277 A N 2.586 125.445 122.820 0.065 0.000 2.309 277 A HA 0.224 4.542 4.320 -0.004 0.000 0.298 277 A C 1.092 178.699 177.584 0.038 0.000 1.165 277 A CA -0.354 51.712 52.037 0.048 0.000 0.821 277 A CB 0.969 20.002 19.000 0.054 0.000 1.102 277 A HN 0.672 nan 8.150 nan 0.000 0.500 278 S N 1.030 116.747 115.700 0.028 0.000 2.446 278 S HA -0.039 4.428 4.470 -0.004 0.000 0.225 278 S C 0.527 175.140 174.600 0.022 0.000 1.016 278 S CA 0.758 58.972 58.200 0.023 0.000 0.943 278 S CB -0.173 63.037 63.200 0.017 0.000 0.786 278 S HN 0.783 nan 8.310 nan 0.000 0.508 279 D N 1.797 122.211 120.400 0.023 0.000 2.295 279 D HA 0.099 4.737 4.640 -0.004 0.000 0.248 279 D C 0.837 177.152 176.300 0.026 0.000 1.154 279 D CA -0.074 53.939 54.000 0.022 0.000 0.857 279 D CB 1.339 42.151 40.800 0.020 0.000 1.117 279 D HN 0.427 nan 8.370 nan 0.000 0.468 280 E N 2.722 122.936 120.200 0.023 0.000 2.085 280 E HA -0.166 4.182 4.350 -0.004 0.000 0.194 280 E C 1.594 178.210 176.600 0.027 0.000 0.994 280 E CA 1.045 57.460 56.400 0.024 0.000 0.801 280 E CB 0.296 30.008 29.700 0.020 0.000 0.743 280 E HN 0.408 nan 8.360 nan 0.000 0.453 281 V N 1.277 121.205 119.914 0.024 0.000 2.295 281 V HA -0.252 3.866 4.120 -0.004 0.000 0.246 281 V C 2.453 178.566 176.094 0.031 0.000 1.049 281 V CA 2.270 64.585 62.300 0.025 0.000 1.024 281 V CB -0.651 31.184 31.823 0.020 0.000 0.648 281 V HN 0.387 nan 8.190 nan 0.000 0.447 282 E N 0.202 120.421 120.200 0.032 0.000 2.077 282 E HA -0.235 4.113 4.350 -0.004 0.000 0.193 282 E C 2.465 179.096 176.600 0.052 0.000 0.989 282 E CA 1.177 57.600 56.400 0.039 0.000 0.800 282 E CB -0.030 29.691 29.700 0.036 0.000 0.746 282 E HN 0.538 nan 8.360 nan 0.000 0.452 283 R N 0.202 120.732 120.500 0.051 0.000 2.094 283 R HA -0.170 4.168 4.340 -0.004 0.000 0.239 283 R C 2.538 178.876 176.300 0.065 0.000 1.137 283 R CA 1.804 57.940 56.100 0.061 0.000 0.943 283 R CB -0.537 29.793 30.300 0.050 0.000 0.850 283 R HN 0.292 nan 8.270 nan 0.000 0.433 284 I N 0.227 120.827 120.570 0.051 0.000 2.208 284 I HA -0.210 3.957 4.170 -0.004 0.000 0.245 284 I C 2.594 178.745 176.117 0.056 0.000 1.097 284 I CA 1.604 62.934 61.300 0.049 0.000 1.363 284 I CB -0.698 37.324 38.000 0.036 0.000 1.051 284 I HN 0.344 nan 8.210 nan 0.000 0.413 285 G N 0.876 109.706 108.800 0.051 0.000 2.432 285 G HA2 -0.172 3.786 3.960 -0.004 0.000 0.219 285 G HA3 -0.172 3.786 3.960 -0.004 0.000 0.219 285 G C 1.692 176.632 174.900 0.066 0.000 1.135 285 G CA 0.495 45.624 45.100 0.048 0.000 0.767 285 G HN 0.333 nan 8.290 nan 0.000 0.550 286 I N 0.347 120.971 120.570 0.090 0.000 2.252 286 I HA -0.133 4.034 4.170 -0.004 0.000 0.245 286 I C 2.732 178.966 176.117 0.194 0.000 1.102 286 I CA 1.134 62.517 61.300 0.138 0.000 1.385 286 I CB -0.279 37.815 38.000 0.157 0.000 1.064 286 I HN 0.264 nan 8.210 nan 0.000 0.414 287 E N 0.768 121.064 120.200 0.159 0.000 2.058 287 E HA -0.226 4.122 4.350 -0.004 0.000 0.194 287 E C 2.367 179.057 176.600 0.151 0.000 0.997 287 E CA 1.168 57.664 56.400 0.161 0.000 0.801 287 E CB -0.091 29.666 29.700 0.096 0.000 0.746 287 E HN 0.451 nan 8.360 nan 0.000 0.450 288 R N 0.492 121.050 120.500 0.097 0.000 2.075 288 R HA -0.069 4.269 4.340 -0.004 0.000 0.232 288 R C 2.461 178.795 176.300 0.057 0.000 1.126 288 R CA 0.910 57.051 56.100 0.068 0.000 0.963 288 R CB -0.419 29.905 30.300 0.041 0.000 0.858 288 R HN 0.106 nan 8.270 nan 0.000 0.435 289 A N 1.094 123.941 122.820 0.045 0.000 1.869 289 A HA -0.229 4.089 4.320 -0.004 0.000 0.218 289 A C 1.901 179.447 177.584 -0.063 0.000 1.203 289 A CA 1.570 53.593 52.037 -0.024 0.000 0.638 289 A CB -1.131 17.845 19.000 -0.041 0.000 0.831 289 A HN 0.487 nan 8.150 nan 0.000 0.450 290 W N -0.322 120.992 121.300 0.024 0.000 2.338 290 W HA -0.205 4.453 4.660 -0.003 0.000 0.304 290 W C 2.700 179.206 176.519 -0.022 0.000 1.212 290 W CA 1.788 59.131 57.345 -0.003 0.000 1.264 290 W CB -0.145 29.305 29.460 -0.017 0.000 1.142 290 W HN 0.552 nan 8.180 nan 0.000 0.512 291 Q N 0.302 120.230 119.800 0.214 0.000 2.226 291 Q HA -0.212 4.126 4.340 -0.004 0.000 0.204 291 Q C 1.786 177.819 176.000 0.056 0.000 0.975 291 Q CA 1.304 57.178 55.803 0.119 0.000 0.866 291 Q CB -0.016 28.772 28.738 0.083 0.000 0.915 291 Q HN 0.217 nan 8.270 nan 0.000 0.440 292 E N 0.487 120.698 120.200 0.018 0.000 2.107 292 E HA -0.112 4.235 4.350 -0.004 0.000 0.191 292 E C 2.041 178.615 176.600 -0.043 0.000 0.982 292 E CA 0.692 57.077 56.400 -0.026 0.000 0.809 292 E CB -0.174 29.493 29.700 -0.054 0.000 0.756 292 E HN 0.468 nan 8.360 nan 0.000 0.459 293 I N 1.515 122.038 120.570 -0.079 0.000 2.163 293 I HA -0.283 3.885 4.170 -0.004 0.000 0.243 293 I C 2.174 178.271 176.117 -0.034 0.000 1.085 293 I CA 1.333 62.551 61.300 -0.136 0.000 1.347 293 I CB -0.324 37.428 38.000 -0.413 0.000 1.044 293 I HN 0.071 nan 8.210 nan 0.000 0.408 294 E N 0.276 120.514 120.200 0.064 0.000 2.219 294 E HA -0.252 4.096 4.350 -0.004 0.000 0.198 294 E C 1.666 178.280 176.600 0.023 0.000 0.998 294 E CA 0.916 57.359 56.400 0.072 0.000 0.818 294 E CB -0.060 29.697 29.700 0.094 0.000 0.741 294 E HN 0.552 nan 8.360 nan 0.000 0.477 295 Q N -0.663 119.142 119.800 0.008 0.000 2.247 295 Q HA 0.248 4.585 4.340 -0.004 0.000 0.211 295 Q C 0.193 176.186 176.000 -0.012 0.000 0.861 295 Q CA -0.028 55.774 55.803 -0.002 0.000 0.949 295 Q CB 1.053 29.790 28.738 -0.003 0.000 1.115 295 Q HN 0.093 nan 8.270 nan 0.000 0.507 296 A N 1.095 123.903 122.820 -0.020 0.000 2.366 296 A HA 0.093 4.411 4.320 -0.004 0.000 0.249 296 A C 0.548 178.127 177.584 -0.008 0.000 1.084 296 A CA -0.072 51.953 52.037 -0.021 0.000 0.794 296 A CB 0.417 19.400 19.000 -0.029 0.000 1.034 296 A HN 0.024 nan 8.150 nan 0.000 0.491 297 D N -0.527 119.872 120.400 -0.002 0.000 2.301 297 D HA 0.095 4.733 4.640 -0.004 0.000 0.206 297 D C 0.723 177.028 176.300 0.007 0.000 0.979 297 D CA 0.895 54.897 54.000 0.003 0.000 0.874 297 D CB 0.339 41.143 40.800 0.007 0.000 0.968 297 D HN 0.559 nan 8.370 nan 0.000 0.510 298 R N 0.291 120.796 120.500 0.009 0.000 2.698 298 R HA 0.438 4.776 4.340 -0.004 0.000 0.275 298 R C -1.768 174.551 176.300 0.031 0.000 1.001 298 R CA -0.504 55.612 56.100 0.026 0.000 0.896 298 R CB 2.139 32.456 30.300 0.028 0.000 1.218 298 R HN -0.278 nan 8.270 nan 0.000 0.462 299 V N 5.104 125.048 119.914 0.052 0.000 2.435 299 V HA 0.385 4.503 4.120 -0.004 0.000 0.290 299 V C -0.068 176.106 176.094 0.134 0.000 1.030 299 V CA -0.779 61.565 62.300 0.072 0.000 0.881 299 V CB 1.614 33.469 31.823 0.052 0.000 0.983 299 V HN 0.589 nan 8.190 nan 0.000 0.445 300 L N 5.365 126.667 121.223 0.130 0.000 2.259 300 L HA 0.401 4.739 4.340 -0.004 0.000 0.288 300 L C -0.446 176.553 176.870 0.214 0.000 1.051 300 L CA -0.246 54.686 54.840 0.153 0.000 0.824 300 L CB 0.388 42.507 42.059 0.099 0.000 1.206 300 L HN 0.580 nan 8.230 nan 0.000 0.429 301 F N 5.349 125.341 119.950 0.070 0.000 2.405 301 F HA 0.378 4.904 4.527 -0.003 0.000 0.358 301 F C 0.093 175.883 175.800 -0.016 0.000 1.151 301 F CA -1.107 56.919 58.000 0.045 0.000 1.161 301 F CB 0.910 39.997 39.000 0.145 0.000 1.245 301 F HN 0.407 nan 8.300 nan 0.000 0.545 302 M N 6.726 126.254 119.600 -0.120 0.000 2.146 302 M HA 0.513 4.991 4.480 -0.004 0.000 0.357 302 M C -1.532 174.513 176.300 -0.425 0.000 1.261 302 M CA -0.078 55.085 55.300 -0.229 0.000 1.106 302 M CB 0.732 33.275 32.600 -0.096 0.000 1.612 302 M HN 0.310 nan 8.290 nan 0.000 0.470 303 V N 4.129 123.792 119.914 -0.419 0.000 2.531 303 V HA 0.288 4.406 4.120 -0.004 0.000 0.301 303 V C -0.613 175.346 176.094 -0.225 0.000 1.034 303 V CA -1.130 60.931 62.300 -0.399 0.000 0.865 303 V CB 1.801 33.332 31.823 -0.488 0.000 0.995 303 V HN 0.731 nan 8.190 nan 0.000 0.424 304 D N 3.553 123.848 120.400 -0.175 0.000 2.356 304 D HA 0.081 4.719 4.640 -0.004 0.000 0.272 304 D C 1.454 177.687 176.300 -0.113 0.000 1.337 304 D CA 0.878 54.805 54.000 -0.123 0.000 0.970 304 D CB 1.494 42.233 40.800 -0.102 0.000 1.092 304 D HN 0.725 nan 8.370 nan 0.000 0.516 305 G N 2.883 111.624 108.800 -0.098 0.000 2.485 305 G HA2 -0.299 3.659 3.960 -0.004 0.000 0.221 305 G HA3 -0.299 3.659 3.960 -0.004 0.000 0.221 305 G C 1.425 176.285 174.900 -0.065 0.000 1.115 305 G CA 1.368 46.419 45.100 -0.082 0.000 0.751 305 G HN 0.601 nan 8.290 nan 0.000 0.567 306 T N -1.502 113.016 114.554 -0.061 0.000 3.118 306 T HA -0.029 4.318 4.350 -0.004 0.000 0.260 306 T C 2.234 176.903 174.700 -0.052 0.000 1.139 306 T CA 1.763 63.833 62.100 -0.050 0.000 1.085 306 T CB -0.291 68.551 68.868 -0.044 0.000 0.934 306 T HN 0.340 nan 8.240 nan 0.000 0.518 307 T N -1.878 112.637 114.554 -0.065 0.000 3.051 307 T HA 0.243 4.591 4.350 -0.004 0.000 0.255 307 T C 0.770 175.434 174.700 -0.061 0.000 1.085 307 T CA 0.528 62.587 62.100 -0.067 0.000 1.109 307 T CB 0.071 68.887 68.868 -0.087 0.000 0.921 307 T HN 0.429 nan 8.240 nan 0.000 0.488 308 T N 0.020 114.538 114.554 -0.059 0.000 2.932 308 T HA 0.339 4.687 4.350 -0.004 0.000 0.318 308 T C -1.184 173.493 174.700 -0.039 0.000 1.265 308 T CA -0.644 61.429 62.100 -0.045 0.000 1.036 308 T CB 1.760 70.601 68.868 -0.045 0.000 1.209 308 T HN -0.097 nan 8.240 nan 0.000 0.484 309 D N 1.878 122.263 120.400 -0.026 0.000 2.340 309 D HA 0.277 4.914 4.640 -0.004 0.000 0.220 309 D C 0.908 177.201 176.300 -0.012 0.000 1.039 309 D CA 0.138 54.126 54.000 -0.020 0.000 0.866 309 D CB 0.277 41.069 40.800 -0.013 0.000 0.913 309 D HN 0.699 nan 8.370 nan 0.000 0.523 310 A N 0.600 123.414 122.820 -0.009 0.000 2.425 310 A HA 0.283 4.600 4.320 -0.004 0.000 0.249 310 A C 1.458 179.043 177.584 0.003 0.000 1.084 310 A CA -0.279 51.763 52.037 0.008 0.000 0.781 310 A CB 0.720 19.735 19.000 0.024 0.000 1.019 310 A HN 0.063 nan 8.150 nan 0.000 0.490 311 V N -0.954 118.973 119.914 0.021 0.000 3.307 311 V HA 0.151 4.269 4.120 -0.004 0.000 0.244 311 V C 0.639 176.769 176.094 0.060 0.000 1.196 311 V CA 0.642 62.957 62.300 0.024 0.000 1.132 311 V CB -0.615 31.222 31.823 0.023 0.000 0.875 311 V HN 0.744 nan 8.190 nan 0.000 0.468 312 D N 3.163 123.610 120.400 0.079 0.000 2.343 312 D HA 0.183 4.821 4.640 -0.004 0.000 0.255 312 D C -1.364 175.020 176.300 0.139 0.000 1.187 312 D CA -1.731 52.336 54.000 0.111 0.000 0.875 312 D CB 2.101 42.965 40.800 0.106 0.000 1.136 312 D HN 0.173 nan 8.370 nan 0.000 0.469 313 P HA -0.164 nan 4.420 nan 0.000 0.218 313 P C 0.950 178.385 177.300 0.226 0.000 1.146 313 P CA 0.863 64.120 63.100 0.263 0.000 0.813 313 P CB 0.201 31.950 31.700 0.081 0.000 0.778 314 A N 1.004 123.914 122.820 0.150 0.000 1.969 314 A HA -0.179 4.139 4.320 -0.004 0.000 0.218 314 A C 2.178 179.852 177.584 0.151 0.000 1.169 314 A CA 1.463 53.585 52.037 0.141 0.000 0.635 314 A CB -0.958 18.111 19.000 0.115 0.000 0.810 314 A HN 0.391 nan 8.150 nan 0.000 0.445 315 E N -0.294 119.990 120.200 0.141 0.000 2.230 315 E HA -0.004 4.344 4.350 -0.004 0.000 0.192 315 E C 1.681 178.367 176.600 0.143 0.000 0.987 315 E CA 0.812 57.284 56.400 0.120 0.000 0.841 315 E CB -0.345 29.405 29.700 0.083 0.000 0.783 315 E HN 0.630 nan 8.360 nan 0.000 0.481 316 I N -0.513 120.177 120.570 0.200 0.000 2.277 316 I HA -0.054 4.113 4.170 -0.004 0.000 0.243 316 I C 0.677 177.012 176.117 0.363 0.000 1.094 316 I CA 0.620 62.060 61.300 0.233 0.000 1.393 316 I CB 0.206 38.355 38.000 0.249 0.000 1.078 316 I HN 0.171 nan 8.210 nan 0.000 0.417 317 W N 2.430 123.864 121.300 0.224 0.000 2.113 317 W HA 0.293 4.951 4.660 -0.003 0.000 0.290 317 W C -2.458 174.147 176.519 0.143 0.000 1.033 317 W CA -2.657 54.791 57.345 0.172 0.000 1.156 317 W CB 0.431 30.000 29.460 0.181 0.000 1.109 317 W HN -0.142 nan 8.180 nan 0.000 0.290 318 P HA -0.220 nan 4.420 nan 0.000 0.215 318 P C 1.183 178.513 177.300 0.050 0.000 1.157 318 P CA 2.035 65.235 63.100 0.166 0.000 0.868 318 P CB 0.594 32.379 31.700 0.143 0.000 0.788 319 E N -0.587 119.644 120.200 0.051 0.000 2.086 319 E HA -0.208 4.140 4.350 -0.004 0.000 0.200 319 E C 1.881 178.315 176.600 -0.276 0.000 1.012 319 E CA 1.241 57.579 56.400 -0.104 0.000 0.812 319 E CB -1.409 28.267 29.700 -0.039 0.000 0.743 319 E HN 0.315 nan 8.360 nan 0.000 0.453 320 F N 0.624 120.132 119.950 -0.738 0.000 2.051 320 F HA -0.196 4.330 4.527 -0.002 0.000 0.296 320 F C 1.962 177.567 175.800 -0.326 0.000 1.122 320 F CA 1.295 58.890 58.000 -0.676 0.000 1.201 320 F CB -0.106 38.180 39.000 -1.190 0.000 0.978 320 F HN -0.049 nan 8.300 nan 0.000 0.472 321 I N 1.162 121.546 120.570 -0.309 0.000 2.163 321 I HA -0.322 3.845 4.170 -0.004 0.000 0.243 321 I C 2.766 178.735 176.117 -0.245 0.000 1.085 321 I CA 1.647 62.752 61.300 -0.324 0.000 1.347 321 I CB -2.021 35.906 38.000 -0.122 0.000 1.044 321 I HN 0.337 nan 8.210 nan 0.000 0.408 322 A N 0.429 123.152 122.820 -0.163 0.000 1.972 322 A HA -0.229 4.089 4.320 -0.004 0.000 0.219 322 A C 2.471 179.960 177.584 -0.158 0.000 1.169 322 A CA 1.624 53.588 52.037 -0.122 0.000 0.635 322 A CB -0.661 18.287 19.000 -0.087 0.000 0.810 322 A HN 0.394 nan 8.150 nan 0.000 0.446 323 R N -0.573 119.795 120.500 -0.221 0.000 2.235 323 R HA 0.125 4.462 4.340 -0.004 0.000 0.213 323 R C 0.076 176.277 176.300 -0.166 0.000 1.059 323 R CA -0.023 55.913 56.100 -0.272 0.000 0.997 323 R CB -0.455 29.539 30.300 -0.510 0.000 0.884 323 R HN 0.480 nan 8.270 nan 0.000 0.462 324 L N 2.445 123.589 121.223 -0.131 0.000 2.483 324 L HA 0.134 4.472 4.340 -0.004 0.000 0.275 324 L C -1.834 175.001 176.870 -0.059 0.000 1.220 324 L CA -1.825 52.969 54.840 -0.076 0.000 0.833 324 L CB -0.042 41.893 42.059 -0.207 0.000 1.102 324 L HN 0.044 nan 8.230 nan 0.000 0.490 325 P HA -0.019 nan 4.420 nan 0.000 0.266 325 P C 0.235 177.517 177.300 -0.030 0.000 1.195 325 P CA 0.053 63.136 63.100 -0.027 0.000 0.768 325 P CB 0.815 32.508 31.700 -0.012 0.000 0.838 326 A N 3.990 126.793 122.820 -0.028 0.000 1.915 326 A HA -0.300 4.018 4.320 -0.004 0.000 0.220 326 A C 1.972 179.548 177.584 -0.013 0.000 1.198 326 A CA 2.220 54.244 52.037 -0.022 0.000 0.647 326 A CB -1.046 17.942 19.000 -0.020 0.000 0.825 326 A HN 0.516 nan 8.150 nan 0.000 0.456 327 K N -1.492 118.902 120.400 -0.011 0.000 2.418 327 K HA 0.146 4.463 4.320 -0.004 0.000 0.195 327 K C 0.154 176.755 176.600 0.002 0.000 1.035 327 K CA -0.138 56.146 56.287 -0.005 0.000 1.003 327 K CB -0.190 32.307 32.500 -0.004 0.000 0.793 327 K HN 0.382 nan 8.250 nan 0.000 0.494 328 L N 2.625 123.847 121.223 -0.001 0.000 2.315 328 L HA 0.282 4.620 4.340 -0.004 0.000 0.283 328 L C -2.456 174.430 176.870 0.026 0.000 1.089 328 L CA -2.063 52.779 54.840 0.002 0.000 0.833 328 L CB 0.312 42.360 42.059 -0.019 0.000 1.170 328 L HN -0.029 nan 8.230 nan 0.000 0.442 329 P HA 0.353 nan 4.420 nan 0.000 0.279 329 P C -0.990 176.380 177.300 0.116 0.000 1.252 329 P CA -0.435 62.717 63.100 0.087 0.000 0.811 329 P CB 1.486 33.232 31.700 0.077 0.000 1.035 330 I N -0.420 120.266 120.570 0.193 0.000 2.647 330 I HA 0.441 4.609 4.170 -0.004 0.000 0.295 330 I C -1.381 174.881 176.117 0.242 0.000 1.078 330 I CA -0.568 60.851 61.300 0.198 0.000 1.048 330 I CB 2.546 40.638 38.000 0.153 0.000 1.239 330 I HN 0.133 nan 8.210 nan 0.000 0.421 331 T N 6.307 120.997 114.554 0.227 0.000 2.772 331 T HA 0.357 4.705 4.350 -0.004 0.000 0.288 331 T C -0.308 174.494 174.700 0.169 0.000 0.994 331 T CA -0.323 61.896 62.100 0.198 0.000 0.951 331 T CB 1.421 70.448 68.868 0.264 0.000 0.933 331 T HN 0.370 nan 8.240 nan 0.000 0.447 332 V N 4.746 124.738 119.914 0.129 0.000 2.439 332 V HA 0.194 4.311 4.120 -0.004 0.000 0.271 332 V C 0.202 176.285 176.094 -0.020 0.000 1.040 332 V CA -0.337 62.007 62.300 0.073 0.000 1.002 332 V CB 0.731 32.595 31.823 0.068 0.000 1.000 332 V HN 0.660 nan 8.190 nan 0.000 0.477 333 V N 6.934 126.801 119.914 -0.077 0.000 2.357 333 V HA 0.423 4.540 4.120 -0.004 0.000 0.284 333 V C 0.324 176.334 176.094 -0.140 0.000 1.018 333 V CA -0.758 61.493 62.300 -0.081 0.000 0.841 333 V CB 1.455 33.249 31.823 -0.049 0.000 0.991 333 V HN 0.782 nan 8.190 nan 0.000 0.437 334 R N 3.517 123.952 120.500 -0.108 0.000 2.287 334 R HA 0.302 4.639 4.340 -0.004 0.000 0.327 334 R C -0.063 176.184 176.300 -0.088 0.000 1.109 334 R CA -0.431 55.600 56.100 -0.115 0.000 1.013 334 R CB 0.432 30.677 30.300 -0.092 0.000 1.126 334 R HN 0.675 nan 8.270 nan 0.000 0.503 335 N N 1.640 120.280 118.700 -0.099 0.000 2.381 335 N HA 0.015 4.753 4.740 -0.004 0.000 0.254 335 N C -0.273 175.198 175.510 -0.065 0.000 1.264 335 N CA 0.119 53.124 53.050 -0.074 0.000 0.942 335 N CB 0.532 38.972 38.487 -0.077 0.000 1.190 335 N HN 0.409 nan 8.380 nan 0.000 0.495 336 K N -0.870 119.500 120.400 -0.050 0.000 3.251 336 K HA -0.186 4.131 4.320 -0.004 0.000 0.282 336 K C 0.284 176.862 176.600 -0.038 0.000 1.201 336 K CA 0.626 56.888 56.287 -0.043 0.000 0.827 336 K CB -2.136 30.336 32.500 -0.047 0.000 1.286 336 K HN 0.523 nan 8.250 nan 0.000 0.503 337 A N 1.610 124.409 122.820 -0.035 0.000 2.067 337 A HA -0.188 4.130 4.320 -0.004 0.000 0.219 337 A C 1.975 179.544 177.584 -0.024 0.000 1.158 337 A CA 1.701 53.720 52.037 -0.030 0.000 0.661 337 A CB -0.239 18.744 19.000 -0.028 0.000 0.801 337 A HN 0.608 nan 8.150 nan 0.000 0.452 338 D N 0.256 120.643 120.400 -0.023 0.000 2.221 338 D HA -0.174 4.463 4.640 -0.004 0.000 0.204 338 D C 1.501 177.789 176.300 -0.019 0.000 0.982 338 D CA 1.110 55.099 54.000 -0.019 0.000 0.857 338 D CB -0.275 40.514 40.800 -0.017 0.000 0.934 338 D HN 0.400 nan 8.370 nan 0.000 0.475 339 I N 1.267 121.824 120.570 -0.023 0.000 2.810 339 I HA -0.101 4.067 4.170 -0.004 0.000 0.262 339 I C 2.593 178.697 176.117 -0.023 0.000 1.131 339 I CA 1.270 62.556 61.300 -0.023 0.000 1.453 339 I CB -1.162 36.822 38.000 -0.026 0.000 1.161 339 I HN 0.175 nan 8.210 nan 0.000 0.444 340 T N -1.343 113.195 114.554 -0.026 0.000 2.985 340 T HA 0.081 4.428 4.350 -0.004 0.000 0.266 340 T C 1.683 176.370 174.700 -0.020 0.000 1.076 340 T CA 0.977 63.062 62.100 -0.025 0.000 1.135 340 T CB -0.255 68.595 68.868 -0.030 0.000 0.890 340 T HN 0.461 nan 8.240 nan 0.000 0.480 341 G N 2.360 111.149 108.800 -0.019 0.000 2.143 341 G HA2 -0.257 3.701 3.960 -0.004 0.000 0.248 341 G HA3 -0.257 3.701 3.960 -0.004 0.000 0.248 341 G C -0.184 174.707 174.900 -0.016 0.000 0.991 341 G CA 0.192 45.282 45.100 -0.016 0.000 0.689 341 G HN 1.033 nan 8.290 nan 0.000 0.522 342 E N 0.641 120.830 120.200 -0.019 0.000 2.383 342 E HA 0.427 4.775 4.350 -0.004 0.000 0.264 342 E C -0.029 176.562 176.600 -0.016 0.000 1.050 342 E CA -0.134 56.255 56.400 -0.018 0.000 0.896 342 E CB 0.497 30.184 29.700 -0.022 0.000 0.982 342 E HN 0.095 nan 8.360 nan 0.000 0.424 343 T N 3.607 118.152 114.554 -0.014 0.000 2.871 343 T HA 0.094 4.442 4.350 -0.004 0.000 0.296 343 T C 0.504 175.196 174.700 -0.014 0.000 0.998 343 T CA -0.150 61.943 62.100 -0.012 0.000 1.162 343 T CB -0.110 68.752 68.868 -0.010 0.000 0.947 343 T HN 0.286 nan 8.240 nan 0.000 0.536 344 L N 3.011 124.226 121.223 -0.013 0.000 2.452 344 L HA 0.583 4.920 4.340 -0.004 0.000 0.267 344 L C 1.293 178.156 176.870 -0.012 0.000 1.188 344 L CA 0.008 54.840 54.840 -0.014 0.000 0.821 344 L CB 0.007 42.059 42.059 -0.010 0.000 1.102 344 L HN 0.968 nan 8.230 nan 0.000 0.470 345 G N 1.966 110.756 108.800 -0.015 0.000 2.280 345 G HA2 0.006 3.964 3.960 -0.004 0.000 0.277 345 G HA3 0.006 3.964 3.960 -0.004 0.000 0.277 345 G C -1.371 173.514 174.900 -0.026 0.000 1.288 345 G CA -0.872 44.219 45.100 -0.015 0.000 1.075 345 G HN 0.340 nan 8.290 nan 0.000 0.480 346 M N 0.809 120.393 119.600 -0.027 0.000 2.456 346 M HA 0.770 5.248 4.480 -0.004 0.000 0.324 346 M C 0.213 176.493 176.300 -0.034 0.000 1.124 346 M CA -0.484 54.788 55.300 -0.046 0.000 0.959 346 M CB 1.568 34.137 32.600 -0.052 0.000 1.692 346 M HN 0.986 nan 8.290 nan 0.000 0.444 347 S N 1.760 117.435 115.700 -0.041 0.000 3.121 347 S HA 0.609 5.076 4.470 -0.004 0.000 0.324 347 S C -1.787 172.802 174.600 -0.018 0.000 1.192 347 S CA -0.551 57.636 58.200 -0.021 0.000 0.937 347 S CB 1.931 65.124 63.200 -0.011 0.000 1.336 347 S HN 0.768 nan 8.310 nan 0.000 0.664 348 E N 0.184 120.386 120.200 0.005 0.000 2.321 348 E HA 0.579 4.927 4.350 -0.004 0.000 0.278 348 E C -2.156 174.472 176.600 0.046 0.000 0.902 348 E CA -0.608 55.807 56.400 0.024 0.000 0.758 348 E CB 2.212 31.922 29.700 0.017 0.000 1.213 348 E HN 0.388 nan 8.360 nan 0.000 0.426 349 V N 4.820 124.788 119.914 0.089 0.000 2.531 349 V HA 0.371 4.489 4.120 -0.004 0.000 0.301 349 V C -0.322 175.866 176.094 0.156 0.000 1.034 349 V CA -0.149 62.217 62.300 0.111 0.000 0.865 349 V CB 1.396 33.289 31.823 0.117 0.000 0.995 349 V HN 0.958 nan 8.190 nan 0.000 0.424 350 N N 4.859 123.617 118.700 0.096 0.000 2.710 350 N HA -0.173 4.564 4.740 -0.004 0.000 0.249 350 N C 1.017 176.495 175.510 -0.054 0.000 1.059 350 N CA 1.985 55.077 53.050 0.069 0.000 0.720 350 N CB -1.094 37.481 38.487 0.148 0.000 0.983 350 N HN 2.087 nan 8.380 nan 0.000 0.544 351 G N -2.190 106.571 108.800 -0.064 0.000 2.284 351 G HA2 -0.347 3.611 3.960 -0.004 0.000 0.247 351 G HA3 -0.347 3.611 3.960 -0.004 0.000 0.247 351 G C -0.000 174.788 174.900 -0.185 0.000 1.012 351 G CA 0.474 45.487 45.100 -0.145 0.000 0.618 351 G HN 0.804 nan 8.290 nan 0.000 0.521 352 H N 1.422 120.521 119.070 0.047 0.000 2.683 352 H HA 0.610 5.163 4.556 -0.003 0.000 0.339 352 H C 0.926 176.275 175.328 0.035 0.000 1.081 352 H CA 0.145 56.228 56.048 0.058 0.000 1.432 352 H CB 1.109 30.923 29.762 0.086 0.000 1.462 352 H HN 0.636 nan 8.280 nan 0.000 0.557 353 A N 2.861 125.766 122.820 0.143 0.000 2.483 353 A HA 0.341 4.659 4.320 -0.004 0.000 0.238 353 A C -0.448 177.134 177.584 -0.002 0.000 1.070 353 A CA -0.142 51.898 52.037 0.006 0.000 0.770 353 A CB -0.064 18.882 19.000 -0.091 0.000 1.008 353 A HN 0.561 nan 8.150 nan 0.000 0.497 354 L N 2.820 124.006 121.223 -0.061 0.000 2.438 354 L HA 0.776 5.114 4.340 -0.004 0.000 0.270 354 L C -1.031 175.793 176.870 -0.077 0.000 0.972 354 L CA -0.241 54.575 54.840 -0.039 0.000 0.831 354 L CB 1.507 43.568 42.059 0.004 0.000 1.273 354 L HN 0.703 nan 8.230 nan 0.000 0.405 355 I N 4.216 124.743 120.570 -0.072 0.000 2.582 355 I HA 0.568 4.735 4.170 -0.004 0.000 0.292 355 I C -1.011 175.076 176.117 -0.050 0.000 1.066 355 I CA -0.659 60.600 61.300 -0.067 0.000 1.053 355 I CB 1.621 39.576 38.000 -0.074 0.000 1.241 355 I HN 0.710 nan 8.210 nan 0.000 0.421 356 R N 7.192 127.668 120.500 -0.041 0.000 2.387 356 R HA 0.742 5.079 4.340 -0.004 0.000 0.314 356 R C -1.496 174.786 176.300 -0.030 0.000 0.958 356 R CA -0.498 55.579 56.100 -0.038 0.000 0.846 356 R CB 1.586 31.866 30.300 -0.033 0.000 1.147 356 R HN 0.481 nan 8.270 nan 0.000 0.447 357 L N -1.161 120.043 121.223 -0.032 0.000 2.720 357 L HA 0.670 5.007 4.340 -0.004 0.000 0.261 357 L C -0.765 176.089 176.870 -0.026 0.000 1.046 357 L CA -0.779 54.047 54.840 -0.023 0.000 0.886 357 L CB 2.020 44.069 42.059 -0.017 0.000 1.493 357 L HN 0.376 nan 8.230 nan 0.000 0.407 358 S N -0.238 115.449 115.700 -0.020 0.000 2.640 358 S HA 0.759 5.226 4.470 -0.004 0.000 0.320 358 S C 0.776 175.366 174.600 -0.017 0.000 1.097 358 S CA 0.013 58.200 58.200 -0.021 0.000 1.092 358 S CB 1.268 64.456 63.200 -0.020 0.000 0.988 358 S HN 1.207 nan 8.310 nan 0.000 0.470 359 A N 5.292 128.100 122.820 -0.019 0.000 1.969 359 A HA 0.003 4.321 4.320 -0.004 0.000 0.218 359 A C 2.129 179.706 177.584 -0.012 0.000 1.169 359 A CA 1.097 53.125 52.037 -0.014 0.000 0.635 359 A CB -0.434 18.556 19.000 -0.017 0.000 0.810 359 A HN 0.865 nan 8.150 nan 0.000 0.445 360 R N -0.293 120.198 120.500 -0.015 0.000 2.075 360 R HA -0.121 4.217 4.340 -0.004 0.000 0.232 360 R C 2.213 178.507 176.300 -0.010 0.000 1.126 360 R CA 2.066 58.158 56.100 -0.013 0.000 0.963 360 R CB -0.306 29.985 30.300 -0.015 0.000 0.858 360 R HN 0.645 nan 8.270 nan 0.000 0.435 361 T N -4.266 110.281 114.554 -0.011 0.000 3.057 361 T HA 0.197 4.544 4.350 -0.004 0.000 0.254 361 T C 1.357 176.053 174.700 -0.006 0.000 1.094 361 T CA 0.689 62.784 62.100 -0.008 0.000 1.088 361 T CB 0.667 69.529 68.868 -0.009 0.000 0.934 361 T HN 0.424 nan 8.240 nan 0.000 0.497 362 G N 1.359 110.155 108.800 -0.006 0.000 2.176 362 G HA2 -0.248 3.710 3.960 -0.004 0.000 0.253 362 G HA3 -0.248 3.710 3.960 -0.004 0.000 0.253 362 G C -0.181 174.717 174.900 -0.003 0.000 0.979 362 G CA 0.082 45.180 45.100 -0.004 0.000 0.641 362 G HN 0.670 nan 8.290 nan 0.000 0.530 363 E N 0.160 120.356 120.200 -0.006 0.000 2.417 363 E HA 0.386 4.734 4.350 -0.004 0.000 0.261 363 E C 1.428 178.025 176.600 -0.006 0.000 1.000 363 E CA 0.896 57.292 56.400 -0.006 0.000 0.919 363 E CB 0.278 29.973 29.700 -0.008 0.000 0.955 363 E HN 1.374 nan 8.360 nan 0.000 0.455 364 G N 2.044 110.842 108.800 -0.003 0.000 2.179 364 G HA2 -0.330 3.628 3.960 -0.004 0.000 0.260 364 G HA3 -0.330 3.628 3.960 -0.004 0.000 0.260 364 G C 0.945 175.848 174.900 0.005 0.000 0.977 364 G CA 0.307 45.406 45.100 -0.002 0.000 0.641 364 G HN 0.447 nan 8.290 nan 0.000 0.533 365 V N 0.801 120.718 119.914 0.006 0.000 2.719 365 V HA -0.044 4.074 4.120 -0.004 0.000 0.252 365 V C 2.477 178.582 176.094 0.019 0.000 1.065 365 V CA 2.210 64.517 62.300 0.012 0.000 1.086 365 V CB -0.249 31.579 31.823 0.008 0.000 0.700 365 V HN 0.373 nan 8.190 nan 0.000 0.467 366 D N 0.377 120.787 120.400 0.016 0.000 2.144 366 D HA -0.130 4.507 4.640 -0.004 0.000 0.199 366 D C 2.203 178.521 176.300 0.030 0.000 0.984 366 D CA 1.212 55.224 54.000 0.020 0.000 0.834 366 D CB -0.120 40.689 40.800 0.015 0.000 0.955 366 D HN 0.326 nan 8.370 nan 0.000 0.465 367 V N 1.303 121.234 119.914 0.029 0.000 2.287 367 V HA -0.237 3.881 4.120 -0.004 0.000 0.248 367 V C 2.523 178.661 176.094 0.073 0.000 1.053 367 V CA 1.127 63.450 62.300 0.039 0.000 1.027 367 V CB -0.523 31.311 31.823 0.018 0.000 0.646 367 V HN 0.149 nan 8.190 nan 0.000 0.447 368 L N 0.469 121.732 121.223 0.068 0.000 1.990 368 L HA -0.210 4.127 4.340 -0.004 0.000 0.213 368 L C 2.592 179.525 176.870 0.105 0.000 1.072 368 L CA 2.028 56.935 54.840 0.112 0.000 0.755 368 L CB -0.775 41.331 42.059 0.077 0.000 0.889 368 L HN 0.200 nan 8.230 nan 0.000 0.432 369 R N -0.374 120.160 120.500 0.058 0.000 2.091 369 R HA -0.181 4.157 4.340 -0.004 0.000 0.238 369 R C 2.092 178.412 176.300 0.034 0.000 1.136 369 R CA 2.070 58.191 56.100 0.034 0.000 0.959 369 R CB -0.662 29.651 30.300 0.022 0.000 0.856 369 R HN 0.623 nan 8.270 nan 0.000 0.437 370 N N -0.639 118.092 118.700 0.052 0.000 2.142 370 N HA -0.200 4.538 4.740 -0.004 0.000 0.186 370 N C 1.798 177.351 175.510 0.072 0.000 1.023 370 N CA 1.039 54.120 53.050 0.051 0.000 0.852 370 N CB -0.196 38.321 38.487 0.051 0.000 0.998 370 N HN 0.308 nan 8.380 nan 0.000 0.424 371 H N 1.345 120.424 119.070 0.014 0.000 2.387 371 H HA 0.020 4.573 4.556 -0.004 0.000 0.299 371 H C 1.875 177.215 175.328 0.019 0.000 1.090 371 H CA 1.221 57.279 56.048 0.018 0.000 1.332 371 H CB -0.236 29.538 29.762 0.021 0.000 1.386 371 H HN 0.138 nan 8.280 nan 0.000 0.516 372 L N -0.241 120.881 121.223 -0.168 0.000 2.093 372 L HA -0.117 4.221 4.340 -0.004 0.000 0.208 372 L C 2.530 179.321 176.870 -0.131 0.000 1.085 372 L CA 1.571 56.287 54.840 -0.206 0.000 0.755 372 L CB -0.368 41.640 42.059 -0.084 0.000 0.904 372 L HN 0.232 nan 8.230 nan 0.000 0.435 373 K N -0.112 120.249 120.400 -0.066 0.000 2.062 373 K HA -0.144 4.174 4.320 -0.004 0.000 0.205 373 K C 2.172 178.751 176.600 -0.036 0.000 1.051 373 K CA 1.312 57.577 56.287 -0.036 0.000 0.941 373 K CB -0.071 32.423 32.500 -0.009 0.000 0.719 373 K HN 0.123 nan 8.250 nan 0.000 0.440 374 Q N 0.053 119.835 119.800 -0.031 0.000 2.119 374 Q HA -0.069 4.268 4.340 -0.004 0.000 0.201 374 Q C 2.160 178.141 176.000 -0.032 0.000 0.972 374 Q CA 1.786 57.582 55.803 -0.012 0.000 0.847 374 Q CB -0.282 28.471 28.738 0.026 0.000 0.903 374 Q HN 0.546 nan 8.270 nan 0.000 0.433 375 S N -1.142 114.497 115.700 -0.101 0.000 2.461 375 S HA 0.055 4.523 4.470 -0.004 0.000 0.228 375 S C 1.183 175.735 174.600 -0.080 0.000 1.005 375 S CA 0.196 58.328 58.200 -0.112 0.000 0.942 375 S CB 0.180 63.203 63.200 -0.295 0.000 0.776 375 S HN 0.142 nan 8.310 nan 0.000 0.514 376 M N 0.000 119.554 119.600 -0.077 0.000 2.572 376 M HA 0.000 4.478 4.480 -0.004 0.000 0.227 376 M CA 0.000 55.272 55.300 -0.047 0.000 0.988 376 M CB 0.000 32.566 32.600 -0.056 0.000 1.302 376 M HN 0.000 nan 8.290 nan 0.000 0.411