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_B DATA FIRST_RESID 217 DATA SEQUENCE MKVVIAGRPN AGKSSLLNAL AGREAAIVTD IAGTTRDVLR EHIHIDGMPL DATA SEQUENCE HIIDTAGLRE ASDEVERIGI ERAWQEIEQA DRVLFMVDGT TTDAVDPAEI DATA SEQUENCE WPEFIARLPA KLPITVVRNK ADITGETLGM SEVNGHALIR LSARTGEGVD DATA SEQUENCE VLRNHLKQSM 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 217 M HA 0.000 nan 4.480 nan 0.000 0.227 217 M C 0.000 176.423 176.300 0.206 0.000 1.140 217 M CA 0.000 55.371 55.300 0.118 0.000 0.988 217 M CB 0.000 32.623 32.600 0.038 0.000 1.302 218 K N 1.545 122.007 120.400 0.104 0.000 2.253 218 K HA 0.544 4.865 4.320 0.002 0.000 0.277 218 K C -0.583 176.047 176.600 0.050 0.000 1.053 218 K CA -0.408 55.921 56.287 0.069 0.000 0.892 218 K CB 1.739 34.216 32.500 -0.037 0.000 1.102 218 K HN 0.457 nan 8.250 nan 0.000 0.469 219 V N 4.359 124.311 119.914 0.063 0.000 2.357 219 V HA 0.378 4.499 4.120 0.002 0.000 0.284 219 V C -0.800 175.319 176.094 0.041 0.000 1.018 219 V CA -0.597 61.729 62.300 0.043 0.000 0.841 219 V CB 1.393 33.237 31.823 0.035 0.000 0.991 219 V HN 0.403 nan 8.190 nan 0.000 0.437 220 V N 8.199 128.131 119.914 0.031 0.000 2.394 220 V HA 0.483 4.604 4.120 0.002 0.000 0.282 220 V C 0.248 176.360 176.094 0.031 0.000 1.031 220 V CA -0.460 61.852 62.300 0.019 0.000 0.881 220 V CB 1.591 33.409 31.823 -0.008 0.000 0.982 220 V HN 0.812 nan 8.190 nan 0.000 0.451 221 I N 4.637 125.222 120.570 0.025 0.000 2.325 221 I HA 0.712 4.883 4.170 0.002 0.000 0.291 221 I C 0.372 176.499 176.117 0.017 0.000 1.019 221 I CA 0.121 61.442 61.300 0.034 0.000 1.302 221 I CB 1.055 39.071 38.000 0.026 0.000 1.401 221 I HN 0.711 nan 8.210 nan 0.000 0.485 222 A N 4.581 127.427 122.820 0.043 0.000 2.572 222 A HA 1.000 5.321 4.320 0.002 0.000 0.295 222 A C -0.308 177.281 177.584 0.008 0.000 1.072 222 A CA -0.116 51.915 52.037 -0.010 0.000 0.691 222 A CB 1.944 20.923 19.000 -0.036 0.000 1.291 222 A HN 0.955 nan 8.150 nan 0.000 0.404 223 G N 0.386 109.137 108.800 -0.082 0.000 2.345 223 G HA2 0.414 4.376 3.960 0.002 0.000 0.285 223 G HA3 0.414 4.376 3.960 0.002 0.000 0.285 223 G C -1.273 173.690 174.900 0.106 0.000 1.297 223 G CA -1.052 44.060 45.100 0.020 0.000 0.875 223 G HN 0.714 nan 8.290 nan 0.000 0.506 224 R N 0.226 120.815 120.500 0.149 0.000 2.774 224 R HA 0.344 4.685 4.340 0.002 0.000 0.269 224 R C -2.213 174.084 176.300 -0.005 0.000 1.068 224 R CA -1.041 55.067 56.100 0.015 0.000 1.180 224 R CB -0.148 30.070 30.300 -0.136 0.000 1.077 224 R HN 0.254 nan 8.270 nan 0.000 0.513 225 P HA 0.028 nan 4.420 nan 0.000 0.268 225 P C -0.152 177.131 177.300 -0.030 0.000 1.208 225 P CA 0.192 63.282 63.100 -0.017 0.000 0.777 225 P CB 0.379 32.068 31.700 -0.019 0.000 0.875 226 N N -0.094 118.593 118.700 -0.023 0.000 2.863 226 N HA -0.232 4.509 4.740 0.002 0.000 0.245 226 N C 0.988 176.477 175.510 -0.034 0.000 1.001 226 N CA 1.304 54.338 53.050 -0.028 0.000 0.901 226 N CB -1.728 36.741 38.487 -0.031 0.000 1.124 226 N HN 0.499 nan 8.380 nan 0.000 0.582 227 A N 0.030 122.829 122.820 -0.035 0.000 2.019 227 A HA 0.330 4.651 4.320 0.002 0.000 0.219 227 A C 1.779 179.339 177.584 -0.040 0.000 1.164 227 A CA 2.177 54.188 52.037 -0.044 0.000 0.644 227 A CB -0.380 18.597 19.000 -0.039 0.000 0.805 227 A HN 1.418 nan 8.150 nan 0.000 0.449 228 G N -1.374 107.409 108.800 -0.027 0.000 2.181 228 G HA2 -0.170 3.791 3.960 0.002 0.000 0.152 228 G HA3 -0.170 3.791 3.960 0.002 0.000 0.152 228 G C 0.586 175.477 174.900 -0.015 0.000 1.026 228 G CA 0.479 45.566 45.100 -0.022 0.000 0.699 228 G HN 0.468 nan 8.290 nan 0.000 0.497 229 K N 0.212 120.606 120.400 -0.010 0.000 2.097 229 K HA 0.019 4.340 4.320 0.002 0.000 0.205 229 K C 2.488 179.088 176.600 -0.001 0.000 1.050 229 K CA 1.576 57.861 56.287 -0.003 0.000 0.938 229 K CB -0.120 32.381 32.500 0.000 0.000 0.718 229 K HN 0.294 nan 8.250 nan 0.000 0.442 230 S N 0.547 116.246 115.700 -0.003 0.000 2.436 230 S HA -0.027 4.444 4.470 0.002 0.000 0.228 230 S C 1.944 176.542 174.600 -0.003 0.000 1.014 230 S CA 0.766 58.964 58.200 -0.002 0.000 0.950 230 S CB 0.051 63.249 63.200 -0.003 0.000 0.784 230 S HN 0.198 nan 8.310 nan 0.000 0.504 231 S N 1.903 117.600 115.700 -0.005 0.000 2.368 231 S HA -0.019 4.453 4.470 0.002 0.000 0.224 231 S C 1.786 176.385 174.600 -0.003 0.000 1.029 231 S CA 0.819 59.016 58.200 -0.005 0.000 0.988 231 S CB -0.345 62.850 63.200 -0.009 0.000 0.838 231 S HN 0.372 nan 8.310 nan 0.000 0.462 232 L N 1.539 122.761 121.223 -0.002 0.000 2.109 232 L HA 0.120 4.461 4.340 0.002 0.000 0.207 232 L C 2.018 178.891 176.870 0.005 0.000 1.086 232 L CA 1.130 55.971 54.840 0.002 0.000 0.760 232 L CB -0.600 41.461 42.059 0.004 0.000 0.910 232 L HN 0.266 nan 8.230 nan 0.000 0.437 233 L N -0.080 121.146 121.223 0.005 0.000 2.012 233 L HA -0.257 4.084 4.340 0.002 0.000 0.210 233 L C 2.069 178.941 176.870 0.003 0.000 1.073 233 L CA 2.219 57.063 54.840 0.006 0.000 0.748 233 L CB -0.931 41.131 42.059 0.005 0.000 0.891 233 L HN 0.437 nan 8.230 nan 0.000 0.431 234 N N -0.661 118.039 118.700 0.001 0.000 2.166 234 N HA -0.163 4.578 4.740 0.002 0.000 0.186 234 N C 1.819 177.330 175.510 0.001 0.000 1.019 234 N CA 0.989 54.038 53.050 -0.000 0.000 0.856 234 N CB -0.258 38.228 38.487 -0.001 0.000 0.993 234 N HN 0.548 nan 8.380 nan 0.000 0.426 235 A N 1.405 124.226 122.820 0.002 0.000 1.855 235 A HA -0.060 4.262 4.320 0.002 0.000 0.215 235 A C 2.147 179.733 177.584 0.005 0.000 1.191 235 A CA 0.960 52.999 52.037 0.003 0.000 0.613 235 A CB -0.747 18.255 19.000 0.003 0.000 0.829 235 A HN 0.143 nan 8.150 nan 0.000 0.442 236 L N -0.722 120.504 121.223 0.005 0.000 2.131 236 L HA -0.182 4.159 4.340 0.002 0.000 0.210 236 L C 2.963 179.832 176.870 -0.003 0.000 1.092 236 L CA 1.034 55.875 54.840 0.003 0.000 0.759 236 L CB -0.415 41.647 42.059 0.004 0.000 0.903 236 L HN 0.444 nan 8.230 nan 0.000 0.435 237 A N -0.342 122.476 122.820 -0.002 0.000 1.970 237 A HA 0.189 4.510 4.320 0.002 0.000 0.216 237 A C 1.672 179.257 177.584 0.002 0.000 1.170 237 A CA 0.846 52.880 52.037 -0.005 0.000 0.645 237 A CB -0.581 18.416 19.000 -0.005 0.000 0.816 237 A HN 0.481 nan 8.150 nan 0.000 0.447 238 G N -0.822 107.981 108.800 0.005 0.000 2.353 238 G HA2 -0.169 3.792 3.960 0.002 0.000 0.294 238 G HA3 -0.169 3.792 3.960 0.002 0.000 0.294 238 G C -0.036 174.868 174.900 0.007 0.000 1.077 238 G CA 0.659 45.764 45.100 0.008 0.000 1.098 238 G HN 1.080 nan 8.290 nan 0.000 0.511 239 R N -0.923 119.579 120.500 0.004 0.000 3.964 239 R HA 0.163 4.504 4.340 0.002 0.000 0.244 239 R C -1.111 175.189 176.300 0.000 0.000 1.004 239 R CA -0.782 55.320 56.100 0.003 0.000 1.148 239 R CB 0.257 30.558 30.300 0.003 0.000 1.234 239 R HN 0.017 nan 8.270 nan 0.000 0.567 240 E N 3.201 123.401 120.200 -0.000 0.000 2.467 240 E HA 0.127 4.478 4.350 0.002 0.000 0.321 240 E C 0.632 177.230 176.600 -0.003 0.000 1.388 240 E CA 0.523 56.922 56.400 -0.002 0.000 1.508 240 E CB 0.832 30.531 29.700 -0.002 0.000 1.250 240 E HN 0.592 nan 8.360 nan 0.000 0.500 241 A N 0.825 123.642 122.820 -0.004 0.000 1.930 241 A HA 0.197 4.518 4.320 0.002 0.000 0.215 241 A C 1.249 178.830 177.584 -0.006 0.000 1.176 241 A CA 1.073 53.106 52.037 -0.007 0.000 0.632 241 A CB 0.316 19.311 19.000 -0.008 0.000 0.819 241 A HN 0.374 nan 8.150 nan 0.000 0.445 242 A N -0.530 122.287 122.820 -0.004 0.000 2.337 242 A HA 0.652 4.973 4.320 0.002 0.000 0.329 242 A C -0.169 177.413 177.584 -0.003 0.000 1.146 242 A CA -0.675 51.360 52.037 -0.004 0.000 0.800 242 A CB 0.344 19.343 19.000 -0.003 0.000 1.220 242 A HN 0.305 nan 8.150 nan 0.000 0.472 243 I N 1.209 121.778 120.570 -0.003 0.000 2.752 243 I HA 0.190 4.362 4.170 0.002 0.000 0.287 243 I C -0.393 175.722 176.117 -0.003 0.000 1.188 243 I CA 0.335 61.633 61.300 -0.003 0.000 1.427 243 I CB 0.827 38.825 38.000 -0.002 0.000 1.365 243 I HN 0.247 nan 8.210 nan 0.000 0.585 244 V N 4.881 124.792 119.914 -0.004 0.000 2.482 244 V HA 0.532 4.653 4.120 0.002 0.000 0.295 244 V C -0.059 176.031 176.094 -0.006 0.000 1.026 244 V CA -0.296 62.001 62.300 -0.005 0.000 0.856 244 V CB 1.909 33.729 31.823 -0.006 0.000 1.001 244 V HN 0.960 nan 8.190 nan 0.000 0.424 245 T N 0.135 114.685 114.554 -0.007 0.000 2.787 245 T HA 0.399 4.750 4.350 0.002 0.000 0.297 245 T C 0.070 174.764 174.700 -0.009 0.000 1.221 245 T CA -0.143 61.953 62.100 -0.007 0.000 1.006 245 T CB 2.061 70.926 68.868 -0.006 0.000 1.328 245 T HN 0.568 nan 8.240 nan 0.000 0.509 246 D N 0.183 120.577 120.400 -0.010 0.000 2.340 246 D HA 0.141 4.782 4.640 0.002 0.000 0.220 246 D C 0.614 176.906 176.300 -0.013 0.000 1.039 246 D CA -0.158 53.835 54.000 -0.013 0.000 0.866 246 D CB -0.423 40.369 40.800 -0.013 0.000 0.913 246 D HN 0.659 nan 8.370 nan 0.000 0.523 247 I N 1.472 122.036 120.570 -0.010 0.000 2.436 247 I HA 0.220 4.391 4.170 0.002 0.000 0.289 247 I C 0.626 176.738 176.117 -0.008 0.000 1.083 247 I CA -0.825 60.470 61.300 -0.008 0.000 1.372 247 I CB 0.741 38.737 38.000 -0.005 0.000 1.408 247 I HN -0.020 nan 8.210 nan 0.000 0.516 248 A N 5.093 127.907 122.820 -0.010 0.000 2.520 248 A HA 0.440 4.761 4.320 0.002 0.000 0.245 248 A C 1.162 178.744 177.584 -0.002 0.000 1.072 248 A CA 0.541 52.572 52.037 -0.010 0.000 0.761 248 A CB -0.101 18.890 19.000 -0.015 0.000 1.004 248 A HN 1.217 nan 8.150 nan 0.000 0.499 249 G N 2.291 111.092 108.800 0.002 0.000 2.203 249 G HA2 -0.191 3.770 3.960 0.002 0.000 0.231 249 G HA3 -0.191 3.770 3.960 0.002 0.000 0.231 249 G C 0.598 175.501 174.900 0.006 0.000 1.058 249 G CA 0.608 45.713 45.100 0.008 0.000 0.781 249 G HN 0.957 nan 8.290 nan 0.000 0.496 250 T N 0.444 115.000 114.554 0.003 0.000 2.735 250 T HA 0.067 4.418 4.350 0.002 0.000 0.256 250 T C 1.613 176.315 174.700 0.004 0.000 1.042 250 T CA 1.676 63.778 62.100 0.002 0.000 1.147 250 T CB -0.089 68.779 68.868 -0.001 0.000 0.865 250 T HN 0.527 nan 8.240 nan 0.000 0.421 251 T N 2.489 117.045 114.554 0.003 0.000 2.834 251 T HA 0.340 4.691 4.350 0.002 0.000 0.298 251 T C 0.727 175.432 174.700 0.010 0.000 0.966 251 T CA -0.041 62.062 62.100 0.005 0.000 1.141 251 T CB 1.401 70.271 68.868 0.002 0.000 0.905 251 T HN 0.185 nan 8.240 nan 0.000 0.535 252 R N 0.770 121.277 120.500 0.011 0.000 2.610 252 R HA 0.191 4.532 4.340 0.002 0.000 0.171 252 R C 0.113 176.423 176.300 0.016 0.000 0.892 252 R CA -0.247 55.863 56.100 0.017 0.000 1.086 252 R CB 0.041 30.352 30.300 0.018 0.000 1.320 252 R HN 0.503 nan 8.270 nan 0.000 0.582 253 D N 1.722 122.129 120.400 0.012 0.000 2.472 253 D HA 0.001 4.642 4.640 0.002 0.000 0.237 253 D C -0.196 176.108 176.300 0.007 0.000 1.141 253 D CA 0.421 54.426 54.000 0.010 0.000 0.875 253 D CB 1.047 41.850 40.800 0.006 0.000 1.192 253 D HN -0.180 nan 8.370 nan 0.000 0.450 254 V N 3.319 123.237 119.914 0.007 0.000 2.585 254 V HA -0.005 4.116 4.120 0.002 0.000 0.296 254 V C 0.346 176.440 176.094 0.001 0.000 1.035 254 V CA -0.072 62.230 62.300 0.004 0.000 1.084 254 V CB 0.775 32.601 31.823 0.005 0.000 0.953 254 V HN 0.268 nan 8.190 nan 0.000 0.483 255 L N 6.876 128.099 121.223 0.000 0.000 2.349 255 L HA 0.591 4.932 4.340 0.002 0.000 0.278 255 L C 0.056 176.927 176.870 0.002 0.000 0.996 255 L CA -0.190 54.648 54.840 -0.004 0.000 0.825 255 L CB 1.706 43.763 42.059 -0.003 0.000 1.243 255 L HN 0.611 nan 8.230 nan 0.000 0.412 256 R N 2.875 123.370 120.500 -0.007 0.000 2.637 256 R HA 0.756 5.098 4.340 0.002 0.000 0.291 256 R C -0.924 175.358 176.300 -0.030 0.000 0.963 256 R CA -0.899 55.206 56.100 0.009 0.000 0.901 256 R CB 2.487 32.798 30.300 0.018 0.000 1.160 256 R HN 0.327 nan 8.270 nan 0.000 0.457 257 E N 1.996 122.208 120.200 0.020 0.000 2.275 257 E HA 0.238 4.590 4.350 0.002 0.000 0.270 257 E C -1.150 175.513 176.600 0.105 0.000 0.882 257 E CA -0.797 55.600 56.400 -0.006 0.000 0.758 257 E CB 1.752 31.450 29.700 -0.005 0.000 1.195 257 E HN 0.436 nan 8.360 nan 0.000 0.419 258 H N 2.592 121.618 119.070 -0.073 0.000 2.604 258 H HA 0.405 4.962 4.556 0.002 0.000 0.306 258 H C 0.441 175.573 175.328 -0.327 0.000 1.075 258 H CA -0.353 55.586 56.048 -0.182 0.000 1.357 258 H CB 0.210 29.889 29.762 -0.138 0.000 1.426 258 H HN 0.491 nan 8.280 nan 0.000 0.470 259 I N 0.235 120.601 120.570 -0.339 0.000 3.264 259 I HA 0.592 4.763 4.170 0.002 0.000 0.309 259 I C -0.746 174.850 176.117 -0.867 0.000 1.099 259 I CA -0.947 60.017 61.300 -0.561 0.000 0.989 259 I CB 2.723 40.594 38.000 -0.215 0.000 1.250 259 I HN 0.372 nan 8.210 nan 0.000 0.478 260 H N 2.442 121.496 119.070 -0.027 0.000 2.877 260 H HA 0.442 4.999 4.556 0.002 0.000 0.347 260 H C -0.097 175.218 175.328 -0.022 0.000 1.042 260 H CA -0.694 55.333 56.048 -0.035 0.000 1.276 260 H CB 2.317 32.061 29.762 -0.031 0.000 1.681 260 H HN 0.457 nan 8.280 nan 0.000 0.521 261 I N 0.962 121.565 120.570 0.056 0.000 2.641 261 I HA -0.032 4.139 4.170 0.002 0.000 0.232 261 I C 0.165 176.309 176.117 0.044 0.000 1.060 261 I CA 0.978 62.299 61.300 0.035 0.000 1.417 261 I CB -0.167 37.838 38.000 0.009 0.000 1.227 261 I HN 0.569 nan 8.210 nan 0.000 0.434 262 D N -0.680 119.739 120.400 0.032 0.000 2.621 262 D HA 0.463 5.104 4.640 0.002 0.000 0.274 262 D C 0.445 176.754 176.300 0.016 0.000 1.215 262 D CA 0.529 54.542 54.000 0.022 0.000 0.810 262 D CB 0.571 41.380 40.800 0.013 0.000 1.248 262 D HN 0.525 nan 8.370 nan 0.000 0.517 263 G N 1.961 110.773 108.800 0.020 0.000 2.184 263 G HA2 -0.320 3.641 3.960 0.002 0.000 0.264 263 G HA3 -0.320 3.641 3.960 0.002 0.000 0.264 263 G C 0.401 175.309 174.900 0.014 0.000 0.975 263 G CA 0.296 45.402 45.100 0.009 0.000 0.642 263 G HN 0.457 nan 8.290 nan 0.000 0.536 264 M N 2.345 121.957 119.600 0.021 0.000 2.066 264 M HA 0.480 4.961 4.480 0.002 0.000 0.340 264 M C -2.515 173.788 176.300 0.006 0.000 1.053 264 M CA -2.259 53.044 55.300 0.005 0.000 0.983 264 M CB 1.908 34.502 32.600 -0.009 0.000 1.520 264 M HN 0.027 nan 8.290 nan 0.000 0.428 265 P HA 0.491 nan 4.420 nan 0.000 0.292 265 P C -1.826 175.367 177.300 -0.178 0.000 1.283 265 P CA -0.542 62.521 63.100 -0.062 0.000 0.835 265 P CB 1.256 32.938 31.700 -0.029 0.000 1.017 266 L N 0.332 121.397 121.223 -0.264 0.000 2.465 266 L HA 0.642 4.984 4.340 0.002 0.000 0.257 266 L C -0.908 175.752 176.870 -0.349 0.000 0.988 266 L CA -1.078 53.602 54.840 -0.267 0.000 0.827 266 L CB 0.998 43.005 42.059 -0.087 0.000 1.397 266 L HN 0.229 nan 8.230 nan 0.000 0.410 267 H N 2.218 121.229 119.070 -0.099 0.000 2.604 267 H HA 0.613 5.170 4.556 0.002 0.000 0.306 267 H C -0.449 174.899 175.328 0.034 0.000 1.075 267 H CA -0.648 55.417 56.048 0.029 0.000 1.357 267 H CB 1.199 30.993 29.762 0.055 0.000 1.426 267 H HN 0.700 nan 8.280 nan 0.000 0.470 268 I N 4.810 125.469 120.570 0.148 0.000 2.354 268 I HA 0.335 4.506 4.170 0.002 0.000 0.292 268 I C -0.924 175.244 176.117 0.084 0.000 0.989 268 I CA -0.781 60.571 61.300 0.085 0.000 1.188 268 I CB 0.506 38.530 38.000 0.039 0.000 1.342 268 I HN 0.630 nan 8.210 nan 0.000 0.457 269 I N 6.802 127.409 120.570 0.061 0.000 2.411 269 I HA 0.242 4.414 4.170 0.002 0.000 0.284 269 I C -0.717 175.412 176.117 0.020 0.000 1.012 269 I CA -0.583 60.742 61.300 0.042 0.000 1.119 269 I CB 1.633 39.654 38.000 0.036 0.000 1.261 269 I HN 0.472 nan 8.210 nan 0.000 0.448 270 D N 4.956 125.364 120.400 0.013 0.000 2.210 270 D HA 0.528 5.169 4.640 0.002 0.000 0.249 270 D C -0.392 175.906 176.300 -0.003 0.000 1.062 270 D CA 0.074 54.077 54.000 0.005 0.000 0.891 270 D CB 1.430 42.233 40.800 0.005 0.000 1.186 270 D HN 0.594 nan 8.370 nan 0.000 0.432 271 T N -0.250 114.298 114.554 -0.011 0.000 2.906 271 T HA 0.745 5.096 4.350 0.002 0.000 0.295 271 T C -0.161 174.531 174.700 -0.014 0.000 1.075 271 T CA -0.955 61.133 62.100 -0.020 0.000 1.005 271 T CB 1.238 70.075 68.868 -0.051 0.000 1.136 271 T HN 0.456 nan 8.240 nan 0.000 0.498 272 A N 1.116 123.932 122.820 -0.006 0.000 2.546 272 A HA 0.539 4.861 4.320 0.002 0.000 0.243 272 A C 1.138 178.725 177.584 0.006 0.000 1.063 272 A CA 0.081 52.123 52.037 0.007 0.000 0.757 272 A CB -0.865 18.150 19.000 0.025 0.000 0.991 272 A HN 1.479 nan 8.150 nan 0.000 0.503 273 G N 1.746 110.556 108.800 0.016 0.000 2.265 273 G HA2 0.374 4.335 3.960 0.002 0.000 0.240 273 G HA3 0.374 4.335 3.960 0.002 0.000 0.240 273 G C 0.076 175.019 174.900 0.072 0.000 1.270 273 G CA -0.428 44.689 45.100 0.029 0.000 0.901 273 G HN 0.761 nan 8.290 nan 0.000 0.507 274 L N 2.925 124.225 121.223 0.129 0.000 2.367 274 L HA 0.566 4.907 4.340 0.002 0.000 0.275 274 L C 0.984 178.031 176.870 0.295 0.000 1.129 274 L CA -0.193 54.808 54.840 0.269 0.000 0.839 274 L CB 0.330 42.633 42.059 0.406 0.000 1.133 274 L HN 0.911 nan 8.230 nan 0.000 0.453 275 R N 1.275 121.933 120.500 0.264 0.000 2.855 275 R HA 0.389 4.730 4.340 0.002 0.000 0.274 275 R C -1.622 174.784 176.300 0.177 0.000 0.997 275 R CA -1.069 55.148 56.100 0.195 0.000 0.856 275 R CB 0.835 31.182 30.300 0.079 0.000 1.378 275 R HN 0.194 nan 8.270 nan 0.000 0.462 276 E N 0.575 120.848 120.200 0.121 0.000 2.089 276 E HA 0.481 4.832 4.350 0.002 0.000 0.284 276 E C -0.795 175.845 176.600 0.066 0.000 1.023 276 E CA -0.406 56.050 56.400 0.093 0.000 0.819 276 E CB 1.578 31.322 29.700 0.072 0.000 1.076 276 E HN 0.594 nan 8.360 nan 0.000 0.396 277 A N 1.949 124.808 122.820 0.066 0.000 2.317 277 A HA 0.405 4.726 4.320 0.002 0.000 0.327 277 A C 0.959 178.565 177.584 0.038 0.000 1.178 277 A CA -0.517 51.549 52.037 0.049 0.000 0.817 277 A CB 0.780 19.812 19.000 0.053 0.000 1.189 277 A HN 0.544 nan 8.150 nan 0.000 0.489 278 S N 0.771 116.487 115.700 0.028 0.000 2.524 278 S HA 0.019 4.490 4.470 0.002 0.000 0.216 278 S C 0.325 174.937 174.600 0.021 0.000 0.987 278 S CA 0.450 58.664 58.200 0.022 0.000 0.909 278 S CB -0.117 63.093 63.200 0.017 0.000 0.781 278 S HN 0.725 nan 8.310 nan 0.000 0.521 279 D N 2.294 122.707 120.400 0.022 0.000 2.338 279 D HA 0.154 4.795 4.640 0.002 0.000 0.255 279 D C 1.021 177.336 176.300 0.024 0.000 1.237 279 D CA -0.023 53.989 54.000 0.020 0.000 0.883 279 D CB 1.362 42.173 40.800 0.019 0.000 1.087 279 D HN 0.233 nan 8.370 nan 0.000 0.485 280 E N 3.037 123.249 120.200 0.021 0.000 2.038 280 E HA -0.181 4.170 4.350 0.002 0.000 0.195 280 E C 1.665 178.280 176.600 0.026 0.000 1.000 280 E CA 1.556 57.969 56.400 0.023 0.000 0.803 280 E CB -0.249 29.462 29.700 0.018 0.000 0.750 280 E HN 0.381 nan 8.360 nan 0.000 0.448 281 V N 1.041 120.968 119.914 0.022 0.000 2.332 281 V HA -0.274 3.848 4.120 0.002 0.000 0.248 281 V C 2.512 178.624 176.094 0.029 0.000 1.055 281 V CA 2.349 64.663 62.300 0.023 0.000 1.038 281 V CB -0.691 31.142 31.823 0.018 0.000 0.651 281 V HN 0.414 nan 8.190 nan 0.000 0.450 282 E N 0.274 120.493 120.200 0.030 0.000 2.047 282 E HA -0.259 4.093 4.350 0.002 0.000 0.191 282 E C 2.487 179.119 176.600 0.052 0.000 0.987 282 E CA 1.209 57.631 56.400 0.037 0.000 0.799 282 E CB -0.143 29.578 29.700 0.034 0.000 0.752 282 E HN 0.471 nan 8.360 nan 0.000 0.449 283 R N 0.588 121.119 120.500 0.051 0.000 2.113 283 R HA -0.211 4.130 4.340 0.002 0.000 0.244 283 R C 2.352 178.693 176.300 0.068 0.000 1.142 283 R CA 2.081 58.219 56.100 0.062 0.000 0.953 283 R CB -0.450 29.880 30.300 0.049 0.000 0.860 283 R HN 0.264 nan 8.270 nan 0.000 0.438 284 I N -0.075 120.526 120.570 0.053 0.000 2.226 284 I HA -0.160 4.011 4.170 0.002 0.000 0.245 284 I C 2.536 178.689 176.117 0.060 0.000 1.100 284 I CA 1.409 62.740 61.300 0.052 0.000 1.374 284 I CB -0.617 37.406 38.000 0.038 0.000 1.057 284 I HN 0.407 nan 8.210 nan 0.000 0.413 285 G N 1.122 109.954 108.800 0.053 0.000 2.432 285 G HA2 -0.180 3.782 3.960 0.002 0.000 0.219 285 G HA3 -0.180 3.782 3.960 0.002 0.000 0.219 285 G C 1.705 176.644 174.900 0.066 0.000 1.135 285 G CA 0.597 45.726 45.100 0.049 0.000 0.767 285 G HN 0.337 nan 8.290 nan 0.000 0.550 286 I N 0.048 120.676 120.570 0.096 0.000 2.353 286 I HA -0.078 4.093 4.170 0.002 0.000 0.248 286 I C 2.590 178.852 176.117 0.243 0.000 1.119 286 I CA 1.038 62.430 61.300 0.153 0.000 1.417 286 I CB -0.194 37.915 38.000 0.182 0.000 1.078 286 I HN 0.232 nan 8.210 nan 0.000 0.421 287 E N 1.243 121.559 120.200 0.193 0.000 2.049 287 E HA -0.269 4.082 4.350 0.002 0.000 0.198 287 E C 2.360 179.066 176.600 0.177 0.000 1.007 287 E CA 1.651 58.163 56.400 0.187 0.000 0.809 287 E CB 0.054 29.819 29.700 0.108 0.000 0.749 287 E HN 0.365 nan 8.360 nan 0.000 0.450 288 R N -0.125 120.441 120.500 0.110 0.000 2.092 288 R HA -0.068 4.273 4.340 0.002 0.000 0.231 288 R C 2.407 178.744 176.300 0.062 0.000 1.119 288 R CA 0.871 57.017 56.100 0.076 0.000 0.970 288 R CB -0.307 30.021 30.300 0.046 0.000 0.864 288 R HN 0.155 nan 8.270 nan 0.000 0.440 289 A N 0.897 123.740 122.820 0.038 0.000 1.883 289 A HA -0.189 4.132 4.320 0.002 0.000 0.217 289 A C 1.807 179.317 177.584 -0.124 0.000 1.186 289 A CA 1.227 53.224 52.037 -0.066 0.000 0.624 289 A CB -0.918 18.006 19.000 -0.127 0.000 0.822 289 A HN 0.454 nan 8.150 nan 0.000 0.444 290 W N 0.022 121.340 121.300 0.031 0.000 2.338 290 W HA -0.195 4.466 4.660 0.001 0.000 0.304 290 W C 2.767 179.281 176.519 -0.009 0.000 1.212 290 W CA 1.516 58.865 57.345 0.007 0.000 1.264 290 W CB -0.271 29.189 29.460 0.001 0.000 1.142 290 W HN 0.445 nan 8.180 nan 0.000 0.512 291 Q N -0.067 119.866 119.800 0.223 0.000 2.096 291 Q HA -0.223 4.119 4.340 0.002 0.000 0.204 291 Q C 2.013 178.050 176.000 0.062 0.000 0.982 291 Q CA 1.382 57.256 55.803 0.119 0.000 0.850 291 Q CB -0.351 28.438 28.738 0.084 0.000 0.901 291 Q HN 0.286 nan 8.270 nan 0.000 0.422 292 E N 0.808 121.026 120.200 0.031 0.000 2.051 292 E HA -0.152 4.199 4.350 0.002 0.000 0.192 292 E C 2.096 178.687 176.600 -0.014 0.000 0.991 292 E CA 0.826 57.224 56.400 -0.003 0.000 0.799 292 E CB -0.276 29.412 29.700 -0.020 0.000 0.748 292 E HN 0.424 nan 8.360 nan 0.000 0.449 293 I N 1.334 121.881 120.570 -0.039 0.000 2.145 293 I HA -0.329 3.842 4.170 0.002 0.000 0.244 293 I C 2.312 178.433 176.117 0.008 0.000 1.075 293 I CA 1.510 62.780 61.300 -0.050 0.000 1.332 293 I CB -0.399 37.515 38.000 -0.143 0.000 1.033 293 I HN 0.137 nan 8.210 nan 0.000 0.410 294 E N 0.135 120.370 120.200 0.058 0.000 2.160 294 E HA -0.233 4.118 4.350 0.002 0.000 0.195 294 E C 1.893 178.503 176.600 0.016 0.000 0.991 294 E CA 0.954 57.383 56.400 0.048 0.000 0.810 294 E CB 0.039 29.777 29.700 0.063 0.000 0.742 294 E HN 0.519 nan 8.360 nan 0.000 0.466 295 Q N -0.668 119.136 119.800 0.006 0.000 2.319 295 Q HA 0.222 4.563 4.340 0.002 0.000 0.202 295 Q C 0.280 176.269 176.000 -0.017 0.000 0.896 295 Q CA 0.069 55.867 55.803 -0.010 0.000 0.942 295 Q CB 0.680 29.407 28.738 -0.018 0.000 1.083 295 Q HN 0.085 nan 8.270 nan 0.000 0.510 296 A N 1.402 124.214 122.820 -0.014 0.000 2.425 296 A HA 0.056 4.377 4.320 0.002 0.000 0.242 296 A C 0.550 178.130 177.584 -0.007 0.000 1.077 296 A CA 0.044 52.074 52.037 -0.011 0.000 0.781 296 A CB 0.345 19.338 19.000 -0.011 0.000 1.020 296 A HN 0.052 nan 8.150 nan 0.000 0.494 297 D N -0.383 120.017 120.400 0.000 0.000 2.355 297 D HA 0.112 4.753 4.640 0.002 0.000 0.206 297 D C 0.645 176.951 176.300 0.010 0.000 1.010 297 D CA 0.788 54.790 54.000 0.004 0.000 0.875 297 D CB 0.389 41.193 40.800 0.007 0.000 0.966 297 D HN 0.576 nan 8.370 nan 0.000 0.512 298 R N 0.445 120.955 120.500 0.016 0.000 2.566 298 R HA 0.386 4.727 4.340 0.002 0.000 0.271 298 R C -2.046 174.277 176.300 0.039 0.000 1.071 298 R CA -0.498 55.620 56.100 0.030 0.000 0.915 298 R CB 2.285 32.600 30.300 0.026 0.000 1.228 298 R HN -0.169 nan 8.270 nan 0.000 0.449 299 V N 6.091 126.038 119.914 0.055 0.000 2.483 299 V HA 0.497 4.618 4.120 0.002 0.000 0.295 299 V C -0.771 175.401 176.094 0.130 0.000 1.035 299 V CA -0.752 61.594 62.300 0.076 0.000 0.896 299 V CB 1.556 33.411 31.823 0.053 0.000 0.986 299 V HN 0.704 nan 8.190 nan 0.000 0.447 300 L N 7.551 128.853 121.223 0.131 0.000 2.270 300 L HA 0.390 4.732 4.340 0.002 0.000 0.286 300 L C -0.469 176.532 176.870 0.218 0.000 1.059 300 L CA -0.405 54.527 54.840 0.153 0.000 0.839 300 L CB 0.807 42.928 42.059 0.105 0.000 1.221 300 L HN 0.620 nan 8.230 nan 0.000 0.431 301 F N 5.255 125.245 119.950 0.066 0.000 2.439 301 F HA 0.304 4.833 4.527 0.002 0.000 0.356 301 F C 0.143 175.938 175.800 -0.007 0.000 1.161 301 F CA -1.174 56.854 58.000 0.046 0.000 1.151 301 F CB 0.777 39.860 39.000 0.137 0.000 1.222 301 F HN 0.393 nan 8.300 nan 0.000 0.558 302 M N 6.643 126.277 119.600 0.057 0.000 2.146 302 M HA 0.473 4.955 4.480 0.002 0.000 0.357 302 M C -1.486 174.643 176.300 -0.285 0.000 1.261 302 M CA -0.024 55.198 55.300 -0.131 0.000 1.106 302 M CB 0.645 33.230 32.600 -0.026 0.000 1.612 302 M HN 0.275 nan 8.290 nan 0.000 0.470 303 V N 4.111 123.816 119.914 -0.349 0.000 2.588 303 V HA 0.317 4.439 4.120 0.002 0.000 0.304 303 V C -0.782 175.207 176.094 -0.176 0.000 1.042 303 V CA -1.073 61.032 62.300 -0.325 0.000 0.877 303 V CB 1.902 33.441 31.823 -0.473 0.000 0.996 303 V HN 0.711 nan 8.190 nan 0.000 0.425 304 D N 3.473 123.799 120.400 -0.124 0.000 2.344 304 D HA 0.203 4.844 4.640 0.002 0.000 0.253 304 D C 1.391 177.639 176.300 -0.086 0.000 1.255 304 D CA 0.592 54.539 54.000 -0.089 0.000 0.894 304 D CB 1.573 42.330 40.800 -0.071 0.000 1.067 304 D HN 0.677 nan 8.370 nan 0.000 0.492 305 G N 2.703 111.455 108.800 -0.080 0.000 2.479 305 G HA2 -0.285 3.676 3.960 0.002 0.000 0.220 305 G HA3 -0.285 3.676 3.960 0.002 0.000 0.220 305 G C 1.427 176.297 174.900 -0.051 0.000 1.115 305 G CA 1.335 46.395 45.100 -0.067 0.000 0.757 305 G HN 0.601 nan 8.290 nan 0.000 0.560 306 T N -1.286 113.240 114.554 -0.047 0.000 3.072 306 T HA -0.080 4.271 4.350 0.002 0.000 0.266 306 T C 2.208 176.885 174.700 -0.039 0.000 1.127 306 T CA 1.856 63.932 62.100 -0.038 0.000 1.107 306 T CB -0.432 68.415 68.868 -0.035 0.000 0.910 306 T HN 0.329 nan 8.240 nan 0.000 0.513 307 T N -2.130 112.396 114.554 -0.047 0.000 3.065 307 T HA 0.304 4.656 4.350 0.002 0.000 0.252 307 T C 0.639 175.315 174.700 -0.040 0.000 1.099 307 T CA 0.217 62.289 62.100 -0.047 0.000 1.063 307 T CB 0.135 68.966 68.868 -0.061 0.000 0.948 307 T HN 0.426 nan 8.240 nan 0.000 0.506 308 T N 0.538 115.070 114.554 -0.037 0.000 3.087 308 T HA 0.298 4.649 4.350 0.002 0.000 0.351 308 T C -1.153 173.533 174.700 -0.024 0.000 1.520 308 T CA -0.624 61.461 62.100 -0.025 0.000 1.111 308 T CB 1.574 70.430 68.868 -0.019 0.000 1.353 308 T HN -0.054 nan 8.240 nan 0.000 0.481 309 D N 1.737 122.129 120.400 -0.013 0.000 2.350 309 D HA 0.246 4.887 4.640 0.002 0.000 0.213 309 D C 1.143 177.441 176.300 -0.004 0.000 1.031 309 D CA 0.091 54.085 54.000 -0.011 0.000 0.861 309 D CB 0.059 40.855 40.800 -0.007 0.000 0.926 309 D HN 0.729 nan 8.370 nan 0.000 0.520 310 A N 1.153 123.975 122.820 0.004 0.000 2.540 310 A HA 0.202 4.523 4.320 0.002 0.000 0.239 310 A C 1.517 179.108 177.584 0.011 0.000 1.061 310 A CA 0.055 52.103 52.037 0.019 0.000 0.758 310 A CB 0.442 19.465 19.000 0.040 0.000 0.991 310 A HN 0.097 nan 8.150 nan 0.000 0.502 311 V N -0.525 119.402 119.914 0.022 0.000 3.212 311 V HA 0.139 4.260 4.120 0.002 0.000 0.244 311 V C 0.724 176.849 176.094 0.052 0.000 1.151 311 V CA 0.635 62.946 62.300 0.018 0.000 1.119 311 V CB -0.687 31.145 31.823 0.015 0.000 0.838 311 V HN 0.737 nan 8.190 nan 0.000 0.470 312 D N 3.389 123.836 120.400 0.078 0.000 2.401 312 D HA 0.146 4.787 4.640 0.002 0.000 0.254 312 D C -1.349 175.038 176.300 0.145 0.000 1.192 312 D CA -1.614 52.459 54.000 0.121 0.000 0.885 312 D CB 2.004 42.874 40.800 0.116 0.000 1.147 312 D HN 0.231 nan 8.370 nan 0.000 0.478 313 P HA -0.067 nan 4.420 nan 0.000 0.223 313 P C 0.916 178.378 177.300 0.268 0.000 1.151 313 P CA 0.503 63.770 63.100 0.279 0.000 0.787 313 P CB 0.219 32.104 31.700 0.307 0.000 0.788 314 A N 0.568 123.499 122.820 0.187 0.000 2.015 314 A HA -0.166 4.155 4.320 0.002 0.000 0.219 314 A C 2.280 179.965 177.584 0.168 0.000 1.163 314 A CA 1.278 53.413 52.037 0.163 0.000 0.646 314 A CB -1.152 17.928 19.000 0.134 0.000 0.806 314 A HN 0.168 nan 8.150 nan 0.000 0.448 315 E N -0.649 119.645 120.200 0.156 0.000 2.285 315 E HA -0.013 4.338 4.350 0.002 0.000 0.194 315 E C 1.675 178.372 176.600 0.162 0.000 0.997 315 E CA 0.463 56.944 56.400 0.135 0.000 0.845 315 E CB -0.051 29.707 29.700 0.098 0.000 0.782 315 E HN 0.720 nan 8.360 nan 0.000 0.491 316 I N -0.763 119.940 120.570 0.222 0.000 2.296 316 I HA -0.091 4.080 4.170 0.002 0.000 0.242 316 I C 0.597 176.957 176.117 0.405 0.000 1.087 316 I CA 0.487 61.942 61.300 0.259 0.000 1.393 316 I CB 0.304 38.467 38.000 0.271 0.000 1.093 316 I HN 0.161 nan 8.210 nan 0.000 0.421 317 W N 2.771 124.213 121.300 0.236 0.000 2.055 317 W HA 0.285 4.946 4.660 0.000 0.000 0.291 317 W C -2.515 174.109 176.519 0.176 0.000 1.037 317 W CA -2.493 54.969 57.345 0.196 0.000 1.061 317 W CB 0.221 29.806 29.460 0.209 0.000 0.994 317 W HN -0.164 nan 8.180 nan 0.000 0.273 318 P HA -0.212 nan 4.420 nan 0.000 0.217 318 P C 0.998 178.316 177.300 0.030 0.000 1.150 318 P CA 2.024 65.211 63.100 0.144 0.000 0.832 318 P CB 0.635 32.419 31.700 0.141 0.000 0.787 319 E N -0.380 119.866 120.200 0.076 0.000 2.049 319 E HA -0.195 4.156 4.350 0.002 0.000 0.198 319 E C 1.919 178.361 176.600 -0.263 0.000 1.007 319 E CA 1.253 57.636 56.400 -0.028 0.000 0.809 319 E CB -1.246 28.563 29.700 0.182 0.000 0.749 319 E HN 0.267 nan 8.360 nan 0.000 0.450 320 F N 0.828 120.240 119.950 -0.897 0.000 2.069 320 F HA -0.232 4.296 4.527 0.001 0.000 0.298 320 F C 1.893 177.397 175.800 -0.494 0.000 1.113 320 F CA 1.290 58.718 58.000 -0.953 0.000 1.214 320 F CB -0.027 37.847 39.000 -1.877 0.000 0.978 320 F HN -0.035 nan 8.300 nan 0.000 0.474 321 I N 1.038 121.316 120.570 -0.486 0.000 2.226 321 I HA -0.284 3.887 4.170 0.002 0.000 0.245 321 I C 2.777 178.705 176.117 -0.314 0.000 1.100 321 I CA 1.537 62.576 61.300 -0.436 0.000 1.374 321 I CB -2.110 35.797 38.000 -0.155 0.000 1.057 321 I HN 0.313 nan 8.210 nan 0.000 0.413 322 A N 0.336 123.031 122.820 -0.208 0.000 1.972 322 A HA -0.188 4.133 4.320 0.002 0.000 0.219 322 A C 2.464 179.943 177.584 -0.174 0.000 1.169 322 A CA 1.203 53.155 52.037 -0.141 0.000 0.635 322 A CB -0.585 18.362 19.000 -0.089 0.000 0.810 322 A HN 0.307 nan 8.150 nan 0.000 0.446 323 R N -0.930 119.427 120.500 -0.238 0.000 2.236 323 R HA 0.158 4.499 4.340 0.002 0.000 0.208 323 R C -0.081 176.113 176.300 -0.176 0.000 1.036 323 R CA -0.111 55.842 56.100 -0.246 0.000 1.001 323 R CB -0.300 29.783 30.300 -0.361 0.000 0.896 323 R HN 0.449 nan 8.270 nan 0.000 0.464 324 L N 2.382 123.470 121.223 -0.225 0.000 2.456 324 L HA 0.111 4.452 4.340 0.002 0.000 0.272 324 L C -1.890 174.919 176.870 -0.103 0.000 1.189 324 L CA -1.794 52.939 54.840 -0.179 0.000 0.846 324 L CB 0.117 41.971 42.059 -0.343 0.000 1.111 324 L HN -0.105 nan 8.230 nan 0.000 0.475 325 P HA -0.041 nan 4.420 nan 0.000 0.261 325 P C -0.528 176.746 177.300 -0.043 0.000 1.173 325 P CA -0.071 63.006 63.100 -0.039 0.000 0.760 325 P CB 0.422 32.110 31.700 -0.021 0.000 0.783 326 A N 4.070 126.868 122.820 -0.036 0.000 2.561 326 A HA -0.022 4.299 4.320 0.002 0.000 0.234 326 A C 0.887 178.462 177.584 -0.015 0.000 1.055 326 A CA 0.154 52.175 52.037 -0.027 0.000 0.756 326 A CB -0.597 18.389 19.000 -0.024 0.000 0.986 326 A HN 0.690 nan 8.150 nan 0.000 0.505 327 K N -1.042 119.355 120.400 -0.006 0.000 2.960 327 K HA -0.223 4.098 4.320 0.002 0.000 0.259 327 K C -0.179 176.424 176.600 0.005 0.000 1.025 327 K CA 0.907 57.196 56.287 0.003 0.000 0.756 327 K CB -1.669 30.831 32.500 0.000 0.000 1.221 327 K HN 0.620 nan 8.250 nan 0.000 0.483 328 L N 1.134 122.355 121.223 -0.003 0.000 2.313 328 L HA 0.279 4.620 4.340 0.002 0.000 0.282 328 L C -2.268 174.616 176.870 0.023 0.000 1.092 328 L CA -1.478 53.362 54.840 -0.000 0.000 0.831 328 L CB 0.486 42.531 42.059 -0.023 0.000 1.159 328 L HN -0.182 nan 8.230 nan 0.000 0.442 329 P HA 0.321 nan 4.420 nan 0.000 0.275 329 P C -1.052 176.309 177.300 0.102 0.000 1.227 329 P CA 0.155 63.304 63.100 0.083 0.000 0.781 329 P CB 0.682 32.425 31.700 0.073 0.000 0.906 330 I N 1.803 122.469 120.570 0.159 0.000 2.389 330 I HA 0.255 4.426 4.170 0.002 0.000 0.288 330 I C 0.068 176.307 176.117 0.204 0.000 0.999 330 I CA -0.200 61.194 61.300 0.157 0.000 1.129 330 I CB 1.713 39.768 38.000 0.091 0.000 1.288 330 I HN 0.148 nan 8.210 nan 0.000 0.444 331 T N 5.674 120.349 114.554 0.202 0.000 2.749 331 T HA 0.379 4.731 4.350 0.002 0.000 0.287 331 T C -0.022 174.765 174.700 0.144 0.000 0.970 331 T CA -0.474 61.737 62.100 0.185 0.000 0.980 331 T CB 1.187 70.205 68.868 0.251 0.000 0.924 331 T HN 0.156 nan 8.240 nan 0.000 0.456 332 V N 4.527 124.494 119.914 0.089 0.000 2.461 332 V HA 0.320 4.442 4.120 0.002 0.000 0.275 332 V C 0.051 176.107 176.094 -0.064 0.000 1.047 332 V CA -0.514 61.792 62.300 0.011 0.000 0.955 332 V CB 1.223 33.045 31.823 -0.001 0.000 0.988 332 V HN 0.689 nan 8.190 nan 0.000 0.471 333 V N 6.241 126.076 119.914 -0.131 0.000 2.357 333 V HA 0.380 4.501 4.120 0.002 0.000 0.281 333 V C 0.243 176.243 176.094 -0.156 0.000 1.015 333 V CA -0.767 61.470 62.300 -0.105 0.000 0.827 333 V CB 1.169 32.959 31.823 -0.054 0.000 1.018 333 V HN 0.793 nan 8.190 nan 0.000 0.432 334 R N 3.218 123.640 120.500 -0.130 0.000 2.291 334 R HA 0.259 4.600 4.340 0.002 0.000 0.333 334 R C -0.096 176.151 176.300 -0.088 0.000 1.082 334 R CA -0.166 55.860 56.100 -0.124 0.000 0.948 334 R CB 0.428 30.671 30.300 -0.095 0.000 1.009 334 R HN 0.674 nan 8.270 nan 0.000 0.460 335 N N 1.407 120.053 118.700 -0.090 0.000 2.502 335 N HA 0.125 4.866 4.740 0.002 0.000 0.280 335 N C -0.582 174.895 175.510 -0.054 0.000 1.223 335 N CA -0.560 52.452 53.050 -0.064 0.000 0.966 335 N CB 0.730 39.181 38.487 -0.060 0.000 1.203 335 N HN 0.383 nan 8.380 nan 0.000 0.565 336 K N -0.896 119.480 120.400 -0.041 0.000 3.117 336 K HA -0.202 4.120 4.320 0.002 0.000 0.269 336 K C 0.343 176.924 176.600 -0.032 0.000 1.098 336 K CA 0.573 56.839 56.287 -0.034 0.000 0.785 336 K CB -2.237 30.242 32.500 -0.036 0.000 1.242 336 K HN 0.502 nan 8.250 nan 0.000 0.491 337 A N 1.430 124.231 122.820 -0.031 0.000 2.186 337 A HA -0.213 4.108 4.320 0.002 0.000 0.219 337 A C 1.911 179.482 177.584 -0.021 0.000 1.159 337 A CA 1.830 53.851 52.037 -0.027 0.000 0.680 337 A CB -0.277 18.708 19.000 -0.025 0.000 0.787 337 A HN 0.640 nan 8.150 nan 0.000 0.467 338 D N -0.076 120.312 120.400 -0.020 0.000 2.277 338 D HA -0.065 4.576 4.640 0.002 0.000 0.208 338 D C 1.505 177.796 176.300 -0.016 0.000 0.962 338 D CA 0.785 54.776 54.000 -0.016 0.000 0.865 338 D CB -0.361 40.431 40.800 -0.015 0.000 0.939 338 D HN 0.562 nan 8.370 nan 0.000 0.510 339 I N 0.865 121.423 120.570 -0.019 0.000 2.927 339 I HA -0.092 4.080 4.170 0.002 0.000 0.268 339 I C 2.422 178.527 176.117 -0.019 0.000 1.153 339 I CA 1.140 62.429 61.300 -0.019 0.000 1.459 339 I CB -0.377 37.611 38.000 -0.021 0.000 1.149 339 I HN 0.049 nan 8.210 nan 0.000 0.443 340 T N -1.082 113.459 114.554 -0.021 0.000 2.737 340 T HA 0.024 4.375 4.350 0.002 0.000 0.265 340 T C 1.799 176.489 174.700 -0.017 0.000 1.038 340 T CA 1.302 63.389 62.100 -0.021 0.000 1.144 340 T CB -0.399 68.454 68.868 -0.026 0.000 0.866 340 T HN 0.506 nan 8.240 nan 0.000 0.434 341 G N 1.209 110.000 108.800 -0.017 0.000 2.195 341 G HA2 -0.234 3.727 3.960 0.002 0.000 0.246 341 G HA3 -0.234 3.727 3.960 0.002 0.000 0.246 341 G C -0.116 174.775 174.900 -0.014 0.000 0.984 341 G CA 0.097 45.189 45.100 -0.014 0.000 0.633 341 G HN 0.720 nan 8.290 nan 0.000 0.525 342 E N 1.581 121.771 120.200 -0.017 0.000 2.696 342 E HA 0.175 4.526 4.350 0.002 0.000 0.270 342 E C 0.564 177.155 176.600 -0.016 0.000 0.958 342 E CA 1.173 57.563 56.400 -0.018 0.000 0.964 342 E CB 0.235 29.921 29.700 -0.023 0.000 0.948 342 E HN 0.330 nan 8.360 nan 0.000 0.472 343 T N 3.845 118.390 114.554 -0.014 0.000 2.870 343 T HA 0.168 4.519 4.350 0.002 0.000 0.300 343 T C 0.548 175.239 174.700 -0.015 0.000 0.989 343 T CA -0.357 61.735 62.100 -0.013 0.000 1.139 343 T CB 0.240 69.102 68.868 -0.010 0.000 0.920 343 T HN 0.233 nan 8.240 nan 0.000 0.537 344 L N 2.600 123.814 121.223 -0.014 0.000 2.453 344 L HA 0.612 4.953 4.340 0.002 0.000 0.261 344 L C 1.231 178.092 176.870 -0.016 0.000 1.179 344 L CA 0.036 54.866 54.840 -0.015 0.000 0.813 344 L CB 0.243 42.295 42.059 -0.012 0.000 1.110 344 L HN 1.022 nan 8.230 nan 0.000 0.466 345 G N 1.628 110.416 108.800 -0.020 0.000 2.422 345 G HA2 -0.084 3.877 3.960 0.002 0.000 0.607 345 G HA3 -0.084 3.877 3.960 0.002 0.000 0.607 345 G C -1.230 173.650 174.900 -0.034 0.000 1.270 345 G CA -0.519 44.568 45.100 -0.021 0.000 0.992 345 G HN 0.554 nan 8.290 nan 0.000 0.499 346 M N 0.864 120.441 119.600 -0.038 0.000 2.314 346 M HA 0.714 5.195 4.480 0.002 0.000 0.342 346 M C 0.723 176.995 176.300 -0.045 0.000 1.171 346 M CA 0.993 56.256 55.300 -0.062 0.000 1.098 346 M CB 1.482 34.042 32.600 -0.067 0.000 1.559 346 M HN 1.936 nan 8.290 nan 0.000 0.459 347 S N 1.569 117.238 115.700 -0.052 0.000 3.003 347 S HA 0.613 5.084 4.470 0.002 0.000 0.313 347 S C -1.359 173.227 174.600 -0.023 0.000 1.230 347 S CA -1.005 57.178 58.200 -0.028 0.000 0.977 347 S CB 1.181 64.372 63.200 -0.015 0.000 1.340 347 S HN 0.821 nan 8.310 nan 0.000 0.608 348 E N -0.144 120.056 120.200 -0.001 0.000 2.304 348 E HA 0.565 4.917 4.350 0.002 0.000 0.277 348 E C -2.270 174.351 176.600 0.034 0.000 0.898 348 E CA -0.672 55.739 56.400 0.018 0.000 0.764 348 E CB 2.523 32.230 29.700 0.012 0.000 1.216 348 E HN 0.561 nan 8.360 nan 0.000 0.419 349 V N 5.579 125.535 119.914 0.070 0.000 2.531 349 V HA 0.335 4.456 4.120 0.002 0.000 0.301 349 V C 0.459 176.612 176.094 0.098 0.000 1.034 349 V CA -0.111 62.242 62.300 0.088 0.000 0.865 349 V CB 1.186 33.073 31.823 0.106 0.000 0.995 349 V HN 1.027 nan 8.190 nan 0.000 0.424 350 N N 4.536 123.261 118.700 0.042 0.000 2.696 350 N HA -0.242 4.499 4.740 0.002 0.000 0.249 350 N C 1.014 176.414 175.510 -0.184 0.000 1.090 350 N CA 1.064 54.101 53.050 -0.022 0.000 0.716 350 N CB -0.652 37.870 38.487 0.057 0.000 1.020 350 N HN 1.673 nan 8.380 nan 0.000 0.548 351 G N -1.179 107.548 108.800 -0.122 0.000 2.175 351 G HA2 -0.265 3.696 3.960 0.002 0.000 0.244 351 G HA3 -0.265 3.696 3.960 0.002 0.000 0.244 351 G C -0.248 174.556 174.900 -0.160 0.000 0.982 351 G CA 0.484 45.493 45.100 -0.151 0.000 0.641 351 G HN 0.691 nan 8.290 nan 0.000 0.527 352 H N 0.877 119.973 119.070 0.043 0.000 2.527 352 H HA 0.621 5.178 4.556 0.002 0.000 0.321 352 H C 0.912 176.261 175.328 0.034 0.000 1.087 352 H CA 0.008 56.090 56.048 0.056 0.000 1.337 352 H CB 1.364 31.174 29.762 0.080 0.000 1.440 352 H HN 0.556 nan 8.280 nan 0.000 0.490 353 A N 3.341 126.248 122.820 0.146 0.000 2.561 353 A HA 0.174 4.495 4.320 0.002 0.000 0.234 353 A C 0.049 177.632 177.584 -0.002 0.000 1.055 353 A CA 0.076 52.122 52.037 0.016 0.000 0.756 353 A CB -0.198 18.757 19.000 -0.075 0.000 0.986 353 A HN 0.545 nan 8.150 nan 0.000 0.505 354 L N 3.855 125.041 121.223 -0.063 0.000 2.504 354 L HA 0.619 4.960 4.340 0.002 0.000 0.265 354 L C -1.135 175.686 176.870 -0.082 0.000 0.975 354 L CA -0.021 54.791 54.840 -0.047 0.000 0.864 354 L CB 1.006 43.060 42.059 -0.008 0.000 1.212 354 L HN 0.585 nan 8.230 nan 0.000 0.416 355 I N 4.326 124.842 120.570 -0.089 0.000 2.404 355 I HA 0.507 4.678 4.170 0.002 0.000 0.293 355 I C -0.200 175.882 176.117 -0.059 0.000 0.992 355 I CA -0.795 60.457 61.300 -0.081 0.000 1.149 355 I CB 1.758 39.708 38.000 -0.083 0.000 1.315 355 I HN 0.562 nan 8.210 nan 0.000 0.446 356 R N 6.731 127.203 120.500 -0.047 0.000 2.246 356 R HA 0.654 4.995 4.340 0.002 0.000 0.332 356 R C -1.068 175.213 176.300 -0.032 0.000 0.974 356 R CA -0.574 55.501 56.100 -0.041 0.000 0.837 356 R CB 1.134 31.413 30.300 -0.036 0.000 1.145 356 R HN 0.452 nan 8.270 nan 0.000 0.467 357 L N -1.317 119.887 121.223 -0.032 0.000 2.301 357 L HA 0.754 5.095 4.340 0.002 0.000 0.249 357 L C -0.386 176.470 176.870 -0.023 0.000 1.069 357 L CA -0.905 53.922 54.840 -0.022 0.000 0.865 357 L CB 1.895 43.945 42.059 -0.015 0.000 1.467 357 L HN 0.292 nan 8.230 nan 0.000 0.419 358 S N -0.993 114.697 115.700 -0.017 0.000 2.659 358 S HA 0.750 5.221 4.470 0.002 0.000 0.312 358 S C 0.516 175.109 174.600 -0.013 0.000 1.114 358 S CA 0.028 58.218 58.200 -0.017 0.000 1.063 358 S CB 1.383 64.574 63.200 -0.015 0.000 0.996 358 S HN 1.049 nan 8.310 nan 0.000 0.478 359 A N 4.959 127.771 122.820 -0.014 0.000 1.930 359 A HA 0.055 4.377 4.320 0.002 0.000 0.215 359 A C 1.989 179.568 177.584 -0.008 0.000 1.176 359 A CA 1.133 53.164 52.037 -0.010 0.000 0.632 359 A CB -0.431 18.563 19.000 -0.012 0.000 0.819 359 A HN 0.854 nan 8.150 nan 0.000 0.445 360 R N 0.004 120.497 120.500 -0.011 0.000 2.081 360 R HA -0.120 4.221 4.340 0.002 0.000 0.235 360 R C 1.858 178.153 176.300 -0.007 0.000 1.131 360 R CA 2.184 58.279 56.100 -0.009 0.000 0.960 360 R CB -0.329 29.964 30.300 -0.012 0.000 0.856 360 R HN 0.578 nan 8.270 nan 0.000 0.436 361 T N -4.323 110.226 114.554 -0.008 0.000 3.069 361 T HA 0.293 4.644 4.350 0.002 0.000 0.252 361 T C 1.292 175.990 174.700 -0.004 0.000 1.053 361 T CA 0.272 62.368 62.100 -0.006 0.000 0.964 361 T CB 0.944 69.807 68.868 -0.007 0.000 1.005 361 T HN 0.422 nan 8.240 nan 0.000 0.532 362 G N 1.753 110.551 108.800 -0.004 0.000 2.212 362 G HA2 -0.264 3.697 3.960 0.002 0.000 0.266 362 G HA3 -0.264 3.697 3.960 0.002 0.000 0.266 362 G C 0.023 174.922 174.900 -0.001 0.000 0.978 362 G CA 0.042 45.141 45.100 -0.001 0.000 0.632 362 G HN 0.578 nan 8.290 nan 0.000 0.537 363 E N 1.119 121.316 120.200 -0.004 0.000 2.311 363 E HA 0.338 4.689 4.350 0.002 0.000 0.247 363 E C 1.401 177.999 176.600 -0.005 0.000 1.215 363 E CA 1.287 57.684 56.400 -0.004 0.000 0.957 363 E CB -0.465 29.231 29.700 -0.007 0.000 1.020 363 E HN 1.495 nan 8.360 nan 0.000 0.461 364 G N 2.072 110.872 108.800 -0.001 0.000 2.176 364 G HA2 -0.294 3.667 3.960 0.002 0.000 0.232 364 G HA3 -0.294 3.667 3.960 0.002 0.000 0.232 364 G C 0.958 175.860 174.900 0.004 0.000 0.986 364 G CA 0.092 45.191 45.100 -0.001 0.000 0.643 364 G HN 0.434 nan 8.290 nan 0.000 0.522 365 V N 1.506 121.423 119.914 0.006 0.000 2.970 365 V HA -0.040 4.081 4.120 0.002 0.000 0.260 365 V C 2.544 178.650 176.094 0.020 0.000 1.100 365 V CA 2.659 64.966 62.300 0.012 0.000 1.122 365 V CB -0.374 31.454 31.823 0.009 0.000 0.721 365 V HN 0.740 nan 8.190 nan 0.000 0.483 366 D N 0.285 120.695 120.400 0.017 0.000 2.117 366 D HA -0.156 4.485 4.640 0.002 0.000 0.198 366 D C 1.926 178.244 176.300 0.031 0.000 0.982 366 D CA 1.088 55.101 54.000 0.021 0.000 0.828 366 D CB -0.592 40.217 40.800 0.016 0.000 0.967 366 D HN 0.254 nan 8.370 nan 0.000 0.464 367 V N 0.616 120.547 119.914 0.029 0.000 2.287 367 V HA -0.238 3.884 4.120 0.002 0.000 0.248 367 V C 2.450 178.589 176.094 0.074 0.000 1.053 367 V CA 1.546 63.869 62.300 0.038 0.000 1.027 367 V CB -0.711 31.123 31.823 0.018 0.000 0.646 367 V HN 0.205 nan 8.190 nan 0.000 0.447 368 L N 0.478 121.742 121.223 0.069 0.000 2.051 368 L HA -0.241 4.100 4.340 0.002 0.000 0.214 368 L C 2.618 179.556 176.870 0.113 0.000 1.076 368 L CA 2.032 56.943 54.840 0.118 0.000 0.758 368 L CB -0.640 41.467 42.059 0.080 0.000 0.890 368 L HN 0.235 nan 8.230 nan 0.000 0.433 369 R N -0.637 119.901 120.500 0.064 0.000 2.083 369 R HA -0.146 4.195 4.340 0.002 0.000 0.237 369 R C 2.068 178.392 176.300 0.040 0.000 1.137 369 R CA 1.529 57.654 56.100 0.042 0.000 0.951 369 R CB -0.720 29.597 30.300 0.028 0.000 0.851 369 R HN 0.495 nan 8.270 nan 0.000 0.434 370 N N 0.274 119.007 118.700 0.055 0.000 2.142 370 N HA -0.172 4.569 4.740 0.002 0.000 0.186 370 N C 1.702 177.254 175.510 0.070 0.000 1.023 370 N CA 1.314 54.395 53.050 0.052 0.000 0.852 370 N CB -0.594 37.924 38.487 0.051 0.000 0.998 370 N HN 0.336 nan 8.380 nan 0.000 0.424 371 H N 1.406 120.483 119.070 0.013 0.000 2.289 371 H HA -0.054 4.504 4.556 0.002 0.000 0.294 371 H C 2.072 177.411 175.328 0.017 0.000 1.095 371 H CA 1.714 57.772 56.048 0.016 0.000 1.256 371 H CB -0.577 29.197 29.762 0.019 0.000 1.359 371 H HN 0.111 nan 8.280 nan 0.000 0.487 372 L N 0.096 121.206 121.223 -0.189 0.000 2.012 372 L HA -0.195 4.147 4.340 0.002 0.000 0.210 372 L C 2.829 179.614 176.870 -0.141 0.000 1.073 372 L CA 1.970 56.675 54.840 -0.225 0.000 0.748 372 L CB -0.542 41.462 42.059 -0.091 0.000 0.891 372 L HN 0.296 nan 8.230 nan 0.000 0.431 373 K N -0.295 120.064 120.400 -0.068 0.000 2.009 373 K HA -0.274 4.048 4.320 0.002 0.000 0.210 373 K C 2.320 178.893 176.600 -0.045 0.000 1.049 373 K CA 1.657 57.919 56.287 -0.041 0.000 0.929 373 K CB -0.173 32.319 32.500 -0.013 0.000 0.714 373 K HN 0.212 nan 8.250 nan 0.000 0.440 374 Q N 0.723 120.500 119.800 -0.038 0.000 2.014 374 Q HA -0.185 4.156 4.340 0.002 0.000 0.207 374 Q C 2.076 178.049 176.000 -0.045 0.000 0.993 374 Q CA 2.761 58.552 55.803 -0.020 0.000 0.850 374 Q CB -0.306 28.446 28.738 0.022 0.000 0.916 374 Q HN 0.505 nan 8.270 nan 0.000 0.417 375 S N -0.224 115.409 115.700 -0.113 0.000 2.406 375 S HA -0.001 4.470 4.470 0.002 0.000 0.228 375 S C 1.547 176.098 174.600 -0.082 0.000 1.020 375 S CA 0.430 58.566 58.200 -0.107 0.000 0.965 375 S CB -0.147 62.928 63.200 -0.209 0.000 0.798 375 S HN 0.224 nan 8.310 nan 0.000 0.488 376 M N 0.000 119.544 119.600 -0.094 0.000 2.572 376 M HA 0.000 4.481 4.480 0.002 0.000 0.227 376 M CA 0.000 55.266 55.300 -0.056 0.000 0.988 376 M CB 0.000 32.566 32.600 -0.057 0.000 1.302 376 M HN 0.000 nan 8.290 nan 0.000 0.411