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 1hiy_1_B DATA FIRST_RESID 206 DATA SEQUENCE VNKERTFLAV KPDGVARGLV GEIIARYEKK GFVLVGLKQL VPTKDLAESH DATA SEQUENCE YAEHKERPFF GGLVSFITSG PVVAMVFEGK GVVASARLMI GVTNPLASAP DATA SEQUENCE GSIRGDFGVD VGRNIIHGSD SVESANREIA LWFKPEELLT EVKPNPNLYE 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 206 V HA 0.000 nan 4.120 nan 0.000 0.244 206 V C 0.000 176.041 176.094 -0.088 0.000 1.182 206 V CA 0.000 62.266 62.300 -0.057 0.000 1.235 206 V CB 0.000 31.793 31.823 -0.051 0.000 1.184 207 N N 2.666 121.241 118.700 -0.208 0.000 2.523 207 N HA 0.159 4.900 4.740 0.001 0.000 0.208 207 N C 0.145 175.553 175.510 -0.169 0.000 1.313 207 N CA 0.098 52.921 53.050 -0.377 0.000 0.853 207 N CB 0.030 37.960 38.487 -0.928 0.000 1.090 207 N HN 0.448 nan 8.380 nan 0.000 0.463 208 K N 0.324 120.678 120.400 -0.077 0.000 2.734 208 K HA 0.091 4.412 4.320 0.001 0.000 0.200 208 K C -0.482 176.108 176.600 -0.016 0.000 1.120 208 K CA -0.147 56.120 56.287 -0.033 0.000 1.067 208 K CB 0.797 33.273 32.500 -0.040 0.000 0.771 208 K HN 0.223 nan 8.250 nan 0.000 0.481 209 E N 1.467 121.664 120.200 -0.006 0.000 2.374 209 E HA 0.201 4.551 4.350 0.001 0.000 0.260 209 E C -0.626 175.960 176.600 -0.024 0.000 1.101 209 E CA -0.092 56.302 56.400 -0.010 0.000 0.907 209 E CB 0.763 30.462 29.700 -0.001 0.000 1.014 209 E HN 0.059 nan 8.360 nan 0.000 0.427 210 R N 1.071 121.549 120.500 -0.037 0.000 2.651 210 R HA 0.350 4.691 4.340 0.001 0.000 0.278 210 R C -1.157 175.108 176.300 -0.060 0.000 1.010 210 R CA -0.712 55.355 56.100 -0.055 0.000 0.896 210 R CB 2.343 32.617 30.300 -0.045 0.000 1.211 210 R HN 0.468 nan 8.270 nan 0.000 0.456 211 T N 1.347 115.846 114.554 -0.092 0.000 2.907 211 T HA 0.527 4.878 4.350 0.001 0.000 0.292 211 T C -1.633 173.052 174.700 -0.026 0.000 1.043 211 T CA -0.543 61.513 62.100 -0.072 0.000 1.003 211 T CB 0.904 69.668 68.868 -0.173 0.000 1.084 211 T HN 0.383 nan 8.240 nan 0.000 0.483 212 F N 5.412 125.295 119.950 -0.113 0.000 2.361 212 F HA 0.691 5.218 4.527 0.001 0.000 0.364 212 F C -1.439 174.279 175.800 -0.137 0.000 1.117 212 F CA -0.883 57.052 58.000 -0.110 0.000 1.071 212 F CB 0.332 39.308 39.000 -0.040 0.000 1.188 212 F HN 0.389 nan 8.300 nan 0.000 0.464 213 L N 5.800 126.503 121.223 -0.868 0.000 2.334 213 L HA 0.898 5.239 4.340 0.001 0.000 0.272 213 L C -0.521 175.723 176.870 -1.042 0.000 1.020 213 L CA -1.187 53.196 54.840 -0.762 0.000 0.812 213 L CB 1.880 43.668 42.059 -0.453 0.000 1.264 213 L HN 0.753 nan 8.230 nan 0.000 0.439 214 A N 1.739 124.170 122.820 -0.648 0.000 2.442 214 A HA 0.606 4.927 4.320 0.001 0.000 0.284 214 A C -0.993 176.474 177.584 -0.194 0.000 1.058 214 A CA -0.464 51.269 52.037 -0.506 0.000 0.738 214 A CB 1.336 19.949 19.000 -0.645 0.000 1.242 214 A HN 0.331 nan 8.150 nan 0.000 0.421 215 V N 4.118 123.957 119.914 -0.124 0.000 2.415 215 V HA 0.105 4.226 4.120 0.001 0.000 0.267 215 V C 0.722 176.799 176.094 -0.028 0.000 1.042 215 V CA -0.101 62.179 62.300 -0.033 0.000 1.000 215 V CB 0.094 31.910 31.823 -0.012 0.000 1.015 215 V HN 0.860 nan 8.190 nan 0.000 0.478 216 K N 5.616 126.030 120.400 0.022 0.000 2.187 216 K HA 0.128 4.449 4.320 0.001 0.000 0.247 216 K C -1.452 175.130 176.600 -0.031 0.000 1.019 216 K CA -1.175 55.116 56.287 0.006 0.000 0.893 216 K CB 0.244 32.825 32.500 0.135 0.000 1.025 216 K HN 0.263 nan 8.250 nan 0.000 0.500 217 P HA -0.253 nan 4.420 nan 0.000 0.216 217 P C 0.623 177.940 177.300 0.028 0.000 1.154 217 P CA 1.608 64.621 63.100 -0.144 0.000 0.865 217 P CB 0.047 31.519 31.700 -0.379 0.000 0.789 218 D N -1.444 119.081 120.400 0.208 0.000 2.264 218 D HA -0.075 4.566 4.640 0.001 0.000 0.208 218 D C 2.015 178.385 176.300 0.117 0.000 0.966 218 D CA 1.483 55.630 54.000 0.246 0.000 0.864 218 D CB -1.181 39.839 40.800 0.366 0.000 0.933 218 D HN 0.174 nan 8.370 nan 0.000 0.499 219 G N 1.004 109.857 108.800 0.088 0.000 2.408 219 G HA2 -0.091 3.870 3.960 0.001 0.000 0.213 219 G HA3 -0.091 3.870 3.960 0.001 0.000 0.213 219 G C 1.887 176.783 174.900 -0.006 0.000 1.177 219 G CA 0.726 45.842 45.100 0.028 0.000 0.802 219 G HN 0.249 nan 8.290 nan 0.000 0.533 220 V N 1.867 121.780 119.914 -0.002 0.000 2.332 220 V HA -0.157 3.964 4.120 0.001 0.000 0.248 220 V C 3.301 179.389 176.094 -0.011 0.000 1.055 220 V CA 2.022 64.315 62.300 -0.013 0.000 1.038 220 V CB -0.830 30.984 31.823 -0.016 0.000 0.651 220 V HN 0.441 nan 8.190 nan 0.000 0.450 221 A N -0.485 122.337 122.820 0.004 0.000 2.067 221 A HA -0.142 4.178 4.320 0.001 0.000 0.219 221 A C 2.248 179.831 177.584 -0.002 0.000 1.158 221 A CA 1.256 53.298 52.037 0.008 0.000 0.661 221 A CB -0.400 18.619 19.000 0.031 0.000 0.801 221 A HN 0.537 nan 8.150 nan 0.000 0.452 222 R N -1.429 119.061 120.500 -0.016 0.000 2.359 222 R HA 0.240 4.581 4.340 0.001 0.000 0.231 222 R C 0.928 177.185 176.300 -0.072 0.000 0.913 222 R CA 0.455 56.531 56.100 -0.039 0.000 1.075 222 R CB 0.103 30.376 30.300 -0.045 0.000 1.087 222 R HN 0.598 nan 8.270 nan 0.000 0.515 223 G N 1.360 110.123 108.800 -0.062 0.000 2.225 223 G HA2 -0.240 3.720 3.960 0.001 0.000 0.264 223 G HA3 -0.240 3.720 3.960 0.001 0.000 0.264 223 G C 0.399 175.232 174.900 -0.112 0.000 1.060 223 G CA -0.074 44.985 45.100 -0.069 0.000 0.833 223 G HN 0.306 nan 8.290 nan 0.000 0.498 224 L N -0.638 120.504 121.223 -0.134 0.000 2.590 224 L HA 0.131 4.471 4.340 0.001 0.000 0.227 224 L C 2.691 179.504 176.870 -0.095 0.000 1.099 224 L CA 0.136 54.858 54.840 -0.196 0.000 0.872 224 L CB -0.068 41.810 42.059 -0.301 0.000 1.088 224 L HN 0.202 nan 8.230 nan 0.000 0.479 225 V N 1.219 121.107 119.914 -0.044 0.000 2.231 225 V HA -0.318 3.802 4.120 0.001 0.000 0.250 225 V C 2.672 178.781 176.094 0.025 0.000 1.058 225 V CA 2.512 64.812 62.300 0.001 0.000 1.022 225 V CB -1.239 30.586 31.823 0.003 0.000 0.640 225 V HN 0.592 nan 8.190 nan 0.000 0.445 226 G N -0.743 108.063 108.800 0.011 0.000 2.440 226 G HA2 -0.344 3.616 3.960 0.001 0.000 0.218 226 G HA3 -0.344 3.616 3.960 0.001 0.000 0.218 226 G C 1.501 176.424 174.900 0.038 0.000 1.154 226 G CA 1.202 46.319 45.100 0.029 0.000 0.767 226 G HN 0.567 nan 8.290 nan 0.000 0.552 227 E N 0.713 120.918 120.200 0.009 0.000 2.051 227 E HA -0.063 4.288 4.350 0.001 0.000 0.192 227 E C 2.448 179.086 176.600 0.063 0.000 0.991 227 E CA 0.886 57.302 56.400 0.027 0.000 0.799 227 E CB -0.462 29.227 29.700 -0.018 0.000 0.748 227 E HN 0.487 nan 8.360 nan 0.000 0.449 228 I N 0.380 120.991 120.570 0.070 0.000 2.179 228 I HA -0.263 3.908 4.170 0.001 0.000 0.242 228 I C 2.337 178.581 176.117 0.211 0.000 1.088 228 I CA 1.163 62.543 61.300 0.134 0.000 1.357 228 I CB -0.268 37.818 38.000 0.142 0.000 1.051 228 I HN 0.188 nan 8.210 nan 0.000 0.409 229 I N 0.647 121.347 120.570 0.217 0.000 2.361 229 I HA -0.261 3.910 4.170 0.001 0.000 0.251 229 I C 2.674 178.944 176.117 0.255 0.000 1.133 229 I CA 1.234 62.728 61.300 0.322 0.000 1.413 229 I CB -0.474 37.673 38.000 0.245 0.000 1.073 229 I HN 0.197 nan 8.210 nan 0.000 0.424 230 A N 0.645 123.543 122.820 0.131 0.000 2.016 230 A HA -0.107 4.213 4.320 0.001 0.000 0.217 230 A C 2.367 179.950 177.584 -0.002 0.000 1.162 230 A CA 0.800 52.882 52.037 0.074 0.000 0.662 230 A CB -0.392 18.637 19.000 0.048 0.000 0.812 230 A HN 0.278 nan 8.150 nan 0.000 0.450 231 R N -1.594 118.865 120.500 -0.069 0.000 2.091 231 R HA -0.172 4.169 4.340 0.001 0.000 0.238 231 R C 1.869 177.967 176.300 -0.337 0.000 1.136 231 R CA 1.915 57.880 56.100 -0.225 0.000 0.959 231 R CB -0.462 29.640 30.300 -0.331 0.000 0.856 231 R HN 0.658 nan 8.270 nan 0.000 0.437 232 Y N 0.853 121.073 120.300 -0.133 0.000 2.220 232 Y HA -0.114 4.437 4.550 0.001 0.000 0.291 232 Y C 2.214 177.992 175.900 -0.204 0.000 1.129 232 Y CA 1.087 59.007 58.100 -0.301 0.000 1.161 232 Y CB -0.230 37.677 38.460 -0.923 0.000 0.997 232 Y HN 0.090 nan 8.280 nan 0.000 0.522 233 E N 0.084 120.341 120.200 0.096 0.000 2.204 233 E HA -0.197 4.154 4.350 0.001 0.000 0.195 233 E C 1.952 178.558 176.600 0.010 0.000 0.990 233 E CA 0.985 57.468 56.400 0.139 0.000 0.821 233 E CB -0.100 29.705 29.700 0.174 0.000 0.750 233 E HN 0.482 nan 8.360 nan 0.000 0.477 234 K N 0.910 121.280 120.400 -0.050 0.000 2.031 234 K HA -0.152 4.168 4.320 0.001 0.000 0.205 234 K C 2.156 178.656 176.600 -0.167 0.000 1.049 234 K CA 1.065 57.296 56.287 -0.094 0.000 0.939 234 K CB -0.039 32.401 32.500 -0.101 0.000 0.717 234 K HN -0.154 nan 8.250 nan 0.000 0.438 235 K N -0.499 119.754 120.400 -0.245 0.000 2.113 235 K HA -0.173 4.148 4.320 0.001 0.000 0.208 235 K C 1.014 177.331 176.600 -0.471 0.000 1.047 235 K CA 2.040 58.096 56.287 -0.384 0.000 0.928 235 K CB 0.002 32.183 32.500 -0.532 0.000 0.716 235 K HN 0.377 nan 8.250 nan 0.000 0.446 236 G N -2.422 106.131 108.800 -0.412 0.000 2.370 236 G HA2 -0.105 3.855 3.960 0.001 0.000 0.174 236 G HA3 -0.105 3.855 3.960 0.001 0.000 0.174 236 G C -0.274 174.520 174.900 -0.177 0.000 1.002 236 G CA -0.298 44.606 45.100 -0.327 0.000 0.730 236 G HN 0.092 nan 8.290 nan 0.000 0.497 237 F N 0.785 120.755 119.950 0.032 0.000 2.406 237 F HA 0.634 5.161 4.527 0.001 0.000 0.327 237 F C 0.908 176.885 175.800 0.294 0.000 1.153 237 F CA -0.978 57.107 58.000 0.141 0.000 1.218 237 F CB 1.246 40.269 39.000 0.038 0.000 1.215 237 F HN -0.068 nan 8.300 nan 0.000 0.570 238 V N 3.489 123.732 119.914 0.548 0.000 2.483 238 V HA 0.275 4.396 4.120 0.001 0.000 0.295 238 V C -0.487 175.746 176.094 0.233 0.000 1.035 238 V CA -0.963 61.554 62.300 0.362 0.000 0.896 238 V CB 1.763 33.712 31.823 0.212 0.000 0.986 238 V HN 0.482 nan 8.190 nan 0.000 0.447 239 L N 4.948 126.158 121.223 -0.021 0.000 2.361 239 L HA 0.302 4.643 4.340 0.001 0.000 0.278 239 L C 0.597 177.304 176.870 -0.273 0.000 1.113 239 L CA 0.941 55.480 54.840 -0.501 0.000 0.849 239 L CB 1.303 43.097 42.059 -0.440 0.000 1.155 239 L HN 0.492 nan 8.230 nan 0.000 0.452 240 V N 3.945 123.659 119.914 -0.334 0.000 3.455 240 V HA 0.502 4.623 4.120 0.001 0.000 0.250 240 V C 0.752 176.680 176.094 -0.277 0.000 1.230 240 V CA 0.748 62.911 62.300 -0.227 0.000 1.105 240 V CB 0.791 32.501 31.823 -0.189 0.000 0.850 240 V HN 0.858 nan 8.190 nan 0.000 0.461 241 G N 0.043 108.596 108.800 -0.412 0.000 2.706 241 G HA2 0.633 4.594 3.960 0.001 0.000 0.297 241 G HA3 0.633 4.594 3.960 0.001 0.000 0.297 241 G C -2.252 172.506 174.900 -0.236 0.000 1.403 241 G CA -0.382 44.448 45.100 -0.451 0.000 0.954 241 G HN 0.080 nan 8.290 nan 0.000 0.500 242 L N 0.936 122.250 121.223 0.150 0.000 2.666 242 L HA 0.790 5.130 4.340 0.001 0.000 0.259 242 L C -1.124 175.884 176.870 0.230 0.000 0.919 242 L CA -0.622 54.327 54.840 0.182 0.000 0.927 242 L CB 1.938 43.999 42.059 0.003 0.000 1.423 242 L HN 0.941 nan 8.230 nan 0.000 0.426 243 K N 3.405 123.903 120.400 0.164 0.000 2.622 243 K HA 0.402 4.723 4.320 0.001 0.000 0.273 243 K C -2.101 174.505 176.600 0.011 0.000 0.957 243 K CA -0.895 55.423 56.287 0.052 0.000 0.861 243 K CB 1.487 33.985 32.500 -0.004 0.000 1.405 243 K HN 0.636 nan 8.250 nan 0.000 0.406 244 Q N 3.098 122.899 119.800 0.001 0.000 2.293 244 Q HA 0.640 4.981 4.340 0.001 0.000 0.261 244 Q C -1.095 174.899 176.000 -0.010 0.000 0.960 244 Q CA -0.795 55.006 55.803 -0.002 0.000 0.882 244 Q CB 1.057 29.794 28.738 -0.002 0.000 1.275 244 Q HN 0.644 nan 8.270 nan 0.000 0.445 245 L N -0.162 121.060 121.223 -0.001 0.000 2.654 245 L HA 0.776 5.117 4.340 0.001 0.000 0.257 245 L C -1.474 175.396 176.870 0.000 0.000 1.093 245 L CA -1.198 53.636 54.840 -0.009 0.000 0.903 245 L CB 1.519 43.568 42.059 -0.018 0.000 1.520 245 L HN 0.246 nan 8.230 nan 0.000 0.402 246 V N 1.119 121.022 119.914 -0.019 0.000 2.378 246 V HA 0.484 4.605 4.120 0.001 0.000 0.288 246 V C -2.190 173.876 176.094 -0.046 0.000 1.016 246 V CA -1.239 61.045 62.300 -0.026 0.000 0.840 246 V CB 1.083 32.885 31.823 -0.035 0.000 0.994 246 V HN 0.703 nan 8.190 nan 0.000 0.431 247 P HA 0.096 nan 4.420 nan 0.000 0.264 247 P C 0.142 177.361 177.300 -0.135 0.000 1.193 247 P CA 0.232 63.254 63.100 -0.129 0.000 0.763 247 P CB 0.607 32.248 31.700 -0.098 0.000 0.810 248 T N -0.388 114.060 114.554 -0.177 0.000 2.910 248 T HA 0.165 4.515 4.350 0.001 0.000 0.293 248 T C 1.246 175.865 174.700 -0.135 0.000 1.015 248 T CA -0.697 61.322 62.100 -0.135 0.000 1.094 248 T CB 1.238 70.023 68.868 -0.139 0.000 0.968 248 T HN 0.276 nan 8.240 nan 0.000 0.521 249 K N 1.346 121.693 120.400 -0.089 0.000 2.218 249 K HA -0.189 4.132 4.320 0.001 0.000 0.205 249 K C 1.492 178.052 176.600 -0.067 0.000 1.046 249 K CA 1.881 58.127 56.287 -0.068 0.000 0.933 249 K CB -0.329 32.144 32.500 -0.045 0.000 0.728 249 K HN 0.695 nan 8.250 nan 0.000 0.454 250 D N 0.373 120.723 120.400 -0.084 0.000 2.088 250 D HA -0.209 4.432 4.640 0.001 0.000 0.191 250 D C 1.905 178.134 176.300 -0.119 0.000 0.992 250 D CA 1.261 55.213 54.000 -0.080 0.000 0.831 250 D CB -0.476 40.268 40.800 -0.094 0.000 0.973 250 D HN 0.143 nan 8.370 nan 0.000 0.447 251 L N 1.089 122.174 121.223 -0.230 0.000 2.043 251 L HA -0.198 4.142 4.340 0.001 0.000 0.212 251 L C 2.344 179.027 176.870 -0.312 0.000 1.075 251 L CA 1.827 56.425 54.840 -0.404 0.000 0.752 251 L CB -0.538 41.099 42.059 -0.704 0.000 0.891 251 L HN 0.002 nan 8.230 nan 0.000 0.432 252 A N -1.479 121.224 122.820 -0.194 0.000 1.969 252 A HA -0.203 4.118 4.320 0.001 0.000 0.218 252 A C 2.199 179.881 177.584 0.164 0.000 1.169 252 A CA 1.739 53.776 52.037 -0.001 0.000 0.635 252 A CB -0.449 18.562 19.000 0.019 0.000 0.810 252 A HN 0.581 nan 8.150 nan 0.000 0.445 253 E N -1.002 119.274 120.200 0.126 0.000 2.076 253 E HA -0.073 4.278 4.350 0.001 0.000 0.190 253 E C 2.249 179.032 176.600 0.305 0.000 0.979 253 E CA 0.859 57.456 56.400 0.327 0.000 0.807 253 E CB -0.091 29.760 29.700 0.252 0.000 0.761 253 E HN 0.556 nan 8.360 nan 0.000 0.454 254 S N 0.133 115.906 115.700 0.123 0.000 2.338 254 S HA -0.231 4.240 4.470 0.001 0.000 0.218 254 S C 2.016 176.674 174.600 0.097 0.000 1.032 254 S CA 1.721 59.962 58.200 0.067 0.000 0.999 254 S CB -0.318 62.867 63.200 -0.024 0.000 0.905 254 S HN 0.403 nan 8.310 nan 0.000 0.439 255 H N -0.783 118.278 119.070 -0.014 0.000 2.357 255 H HA -0.126 4.431 4.556 0.001 0.000 0.296 255 H C 0.996 176.370 175.328 0.077 0.000 1.108 255 H CA 2.318 58.373 56.048 0.011 0.000 1.273 255 H CB -0.326 29.430 29.762 -0.009 0.000 1.367 255 H HN 0.487 nan 8.280 nan 0.000 0.498 256 Y N 0.063 120.452 120.300 0.148 0.000 2.532 256 Y HA 0.416 4.967 4.550 0.002 0.000 0.283 256 Y C 2.061 178.189 175.900 0.380 0.000 1.181 256 Y CA -0.047 58.207 58.100 0.257 0.000 1.256 256 Y CB -0.595 38.135 38.460 0.448 0.000 1.112 256 Y HN 0.435 nan 8.280 nan 0.000 0.521 257 A N 0.556 123.558 122.820 0.302 0.000 1.873 257 A HA -0.335 3.986 4.320 0.001 0.000 0.219 257 A C 2.117 179.648 177.584 -0.088 0.000 1.269 257 A CA 2.371 54.439 52.037 0.050 0.000 0.671 257 A CB -0.737 18.277 19.000 0.024 0.000 0.842 257 A HN 0.546 nan 8.150 nan 0.000 0.460 258 E N -1.056 119.137 120.200 -0.011 0.000 2.396 258 E HA -0.258 4.092 4.350 0.001 0.000 0.209 258 E C 0.940 177.370 176.600 -0.283 0.000 1.056 258 E CA 1.374 57.703 56.400 -0.119 0.000 0.851 258 E CB -0.413 29.238 29.700 -0.081 0.000 0.754 258 E HN 0.812 nan 8.360 nan 0.000 0.504 259 H N -0.632 118.360 119.070 -0.131 0.000 2.505 259 H HA 0.183 4.740 4.556 0.001 0.000 0.286 259 H C 1.279 176.302 175.328 -0.509 0.000 1.072 259 H CA -0.099 55.816 56.048 -0.221 0.000 1.141 259 H CB 0.492 30.236 29.762 -0.031 0.000 1.550 259 H HN 0.096 nan 8.280 nan 0.000 0.547 260 K N 1.268 121.255 120.400 -0.689 0.000 2.000 260 K HA -0.245 4.076 4.320 0.001 0.000 0.218 260 K C 1.944 178.303 176.600 -0.403 0.000 1.053 260 K CA 1.924 57.685 56.287 -0.877 0.000 0.946 260 K CB 0.028 32.160 32.500 -0.613 0.000 0.723 260 K HN 0.273 nan 8.250 nan 0.000 0.446 261 E N 0.813 120.846 120.200 -0.279 0.000 2.204 261 E HA -0.132 4.219 4.350 0.001 0.000 0.195 261 E C -0.081 176.408 176.600 -0.184 0.000 0.990 261 E CA 0.413 56.706 56.400 -0.178 0.000 0.821 261 E CB 0.295 29.911 29.700 -0.139 0.000 0.750 261 E HN 0.009 nan 8.360 nan 0.000 0.477 262 R N 0.963 121.308 120.500 -0.258 0.000 2.489 262 R HA 0.057 4.397 4.340 0.001 0.000 0.287 262 R C -1.809 174.247 176.300 -0.407 0.000 1.053 262 R CA -2.325 53.559 56.100 -0.360 0.000 1.036 262 R CB -0.345 29.667 30.300 -0.479 0.000 0.966 262 R HN 0.120 nan 8.270 nan 0.000 0.432 263 P HA -0.200 nan 4.420 nan 0.000 0.214 263 P C 0.754 178.009 177.300 -0.075 0.000 1.169 263 P CA 1.552 64.577 63.100 -0.125 0.000 0.908 263 P CB -0.213 31.482 31.700 -0.007 0.000 0.791 264 F N -3.005 116.998 119.950 0.089 0.000 2.724 264 F HA 0.043 4.571 4.527 0.001 0.000 0.297 264 F C 1.838 177.686 175.800 0.080 0.000 1.200 264 F CA -0.135 57.896 58.000 0.052 0.000 1.468 264 F CB -1.796 37.202 39.000 -0.004 0.000 1.116 264 F HN -0.138 nan 8.300 nan 0.000 0.599 265 F N 1.897 121.763 119.950 -0.141 0.000 2.161 265 F HA -0.052 4.476 4.527 0.001 0.000 0.300 265 F C 2.472 178.297 175.800 0.041 0.000 1.089 265 F CA 1.191 59.165 58.000 -0.043 0.000 1.282 265 F CB -0.581 38.380 39.000 -0.066 0.000 1.010 265 F HN 0.163 nan 8.300 nan 0.000 0.485 266 G N -0.090 108.743 108.800 0.054 0.000 2.553 266 G HA2 -0.345 3.616 3.960 0.001 0.000 0.218 266 G HA3 -0.345 3.616 3.960 0.001 0.000 0.218 266 G C 1.818 176.695 174.900 -0.037 0.000 1.195 266 G CA 0.970 46.060 45.100 -0.017 0.000 0.779 266 G HN 0.562 nan 8.290 nan 0.000 0.577 267 G N 0.640 109.457 108.800 0.028 0.000 2.404 267 G HA2 -0.110 3.851 3.960 0.001 0.000 0.215 267 G HA3 -0.110 3.851 3.960 0.001 0.000 0.215 267 G C 1.843 176.782 174.900 0.065 0.000 1.174 267 G CA 0.779 45.905 45.100 0.044 0.000 0.780 267 G HN 0.414 nan 8.290 nan 0.000 0.537 268 L N 0.148 121.376 121.223 0.008 0.000 2.051 268 L HA -0.165 4.176 4.340 0.001 0.000 0.214 268 L C 2.863 179.777 176.870 0.074 0.000 1.076 268 L CA 1.426 56.232 54.840 -0.055 0.000 0.758 268 L CB -0.793 41.008 42.059 -0.431 0.000 0.890 268 L HN 0.233 nan 8.230 nan 0.000 0.433 269 V N -0.519 119.355 119.914 -0.067 0.000 2.446 269 V HA -0.188 3.933 4.120 0.001 0.000 0.244 269 V C 2.704 178.801 176.094 0.004 0.000 1.039 269 V CA 1.812 64.091 62.300 -0.034 0.000 1.045 269 V CB 0.242 31.891 31.823 -0.290 0.000 0.681 269 V HN 0.658 nan 8.190 nan 0.000 0.459 270 S N 0.236 115.938 115.700 0.003 0.000 2.348 270 S HA -0.259 4.211 4.470 0.001 0.000 0.221 270 S C 2.070 176.732 174.600 0.103 0.000 1.033 270 S CA 1.832 60.055 58.200 0.037 0.000 1.010 270 S CB -1.087 62.137 63.200 0.041 0.000 0.891 270 S HN 0.666 nan 8.310 nan 0.000 0.442 271 F N 2.465 122.419 119.950 0.006 0.000 2.069 271 F HA 0.036 4.564 4.527 0.002 0.000 0.298 271 F C 2.067 177.902 175.800 0.059 0.000 1.113 271 F CA 1.327 59.344 58.000 0.027 0.000 1.214 271 F CB -0.745 38.270 39.000 0.026 0.000 0.978 271 F HN 0.279 nan 8.300 nan 0.000 0.474 272 I N 0.189 120.683 120.570 -0.126 0.000 2.567 272 I HA -0.260 3.911 4.170 0.001 0.000 0.257 272 I C 1.697 177.728 176.117 -0.144 0.000 1.184 272 I CA 1.869 63.042 61.300 -0.211 0.000 1.451 272 I CB -0.372 37.725 38.000 0.162 0.000 1.089 272 I HN 0.446 nan 8.210 nan 0.000 0.441 273 T N -3.658 110.846 114.554 -0.084 0.000 3.065 273 T HA 0.101 4.451 4.350 0.001 0.000 0.252 273 T C 1.470 176.127 174.700 -0.072 0.000 1.099 273 T CA 0.306 62.366 62.100 -0.067 0.000 1.063 273 T CB -0.044 68.797 68.868 -0.045 0.000 0.948 273 T HN 0.131 nan 8.240 nan 0.000 0.506 274 S N 1.400 117.046 115.700 -0.090 0.000 2.894 274 S HA 0.475 4.946 4.470 0.001 0.000 0.231 274 S C 0.986 175.546 174.600 -0.066 0.000 0.971 274 S CA 0.170 58.339 58.200 -0.052 0.000 1.005 274 S CB -0.715 62.492 63.200 0.011 0.000 0.799 274 S HN 1.013 nan 8.310 nan 0.000 0.527 275 G N 1.507 110.256 108.800 -0.085 0.000 2.337 275 G HA2 0.266 4.227 3.960 0.001 0.000 0.298 275 G HA3 0.266 4.227 3.960 0.001 0.000 0.298 275 G C -3.493 171.369 174.900 -0.064 0.000 1.335 275 G CA -1.070 43.991 45.100 -0.065 0.000 0.875 275 G HN -0.028 nan 8.290 nan 0.000 0.579 276 P HA 0.517 nan 4.420 nan 0.000 0.272 276 P C -0.685 176.594 177.300 -0.034 0.000 1.230 276 P CA -0.196 62.886 63.100 -0.030 0.000 0.788 276 P CB 1.818 33.506 31.700 -0.020 0.000 0.949 277 V N 1.584 121.492 119.914 -0.010 0.000 2.841 277 V HA 0.237 4.358 4.120 0.001 0.000 0.310 277 V C -0.383 175.707 176.094 -0.006 0.000 1.090 277 V CA -0.822 61.474 62.300 -0.007 0.000 0.930 277 V CB 2.734 34.591 31.823 0.056 0.000 1.014 277 V HN 0.223 nan 8.190 nan 0.000 0.425 278 V N 4.596 124.491 119.914 -0.033 0.000 2.313 278 V HA 0.658 4.779 4.120 0.001 0.000 0.278 278 V C 0.433 176.484 176.094 -0.071 0.000 1.017 278 V CA -0.436 61.847 62.300 -0.027 0.000 0.823 278 V CB 1.416 33.229 31.823 -0.017 0.000 1.010 278 V HN 0.985 nan 8.190 nan 0.000 0.443 279 A N 7.817 130.621 122.820 -0.028 0.000 2.331 279 A HA 0.891 5.211 4.320 0.001 0.000 0.283 279 A C -0.227 177.429 177.584 0.120 0.000 1.142 279 A CA -0.245 51.783 52.037 -0.015 0.000 0.812 279 A CB 0.451 19.521 19.000 0.115 0.000 1.074 279 A HN 0.798 nan 8.150 nan 0.000 0.497 280 M N 2.034 121.564 119.600 -0.117 0.000 2.501 280 M HA 0.533 5.014 4.480 0.001 0.000 0.293 280 M C -1.452 174.653 176.300 -0.325 0.000 1.192 280 M CA -0.732 54.450 55.300 -0.197 0.000 0.886 280 M CB 2.447 34.904 32.600 -0.239 0.000 1.710 280 M HN 0.237 nan 8.290 nan 0.000 0.457 281 V N 2.491 122.134 119.914 -0.453 0.000 2.488 281 V HA 0.487 4.608 4.120 0.001 0.000 0.293 281 V C -1.444 174.397 176.094 -0.421 0.000 1.027 281 V CA -0.400 61.670 62.300 -0.383 0.000 0.862 281 V CB 1.610 33.121 31.823 -0.521 0.000 1.008 281 V HN 0.639 nan 8.190 nan 0.000 0.428 282 F N 2.650 122.438 119.950 -0.270 0.000 2.450 282 F HA 0.575 5.103 4.527 0.001 0.000 0.332 282 F C 0.449 176.124 175.800 -0.208 0.000 1.093 282 F CA -0.441 57.421 58.000 -0.230 0.000 1.003 282 F CB 1.791 40.588 39.000 -0.337 0.000 1.151 282 F HN 0.485 nan 8.300 nan 0.000 0.474 283 E N 1.497 121.768 120.200 0.117 0.000 2.195 283 E HA 0.719 5.070 4.350 0.001 0.000 0.271 283 E C -0.658 176.061 176.600 0.197 0.000 0.923 283 E CA -0.686 55.761 56.400 0.078 0.000 0.790 283 E CB 1.775 31.515 29.700 0.066 0.000 1.155 283 E HN 0.837 nan 8.360 nan 0.000 0.402 284 G N 2.825 111.726 108.800 0.168 0.000 2.384 284 G HA2 0.026 3.987 3.960 0.001 0.000 0.300 284 G HA3 0.026 3.987 3.960 0.001 0.000 0.300 284 G C -1.465 173.625 174.900 0.317 0.000 1.582 284 G CA -1.029 44.327 45.100 0.426 0.000 0.875 284 G HN 0.547 nan 8.290 nan 0.000 0.628 285 K N 0.370 121.022 120.400 0.420 0.000 2.437 285 K HA 0.392 4.713 4.320 0.001 0.000 0.277 285 K C 1.404 178.183 176.600 0.297 0.000 1.073 285 K CA 1.319 57.771 56.287 0.276 0.000 1.105 285 K CB -0.163 32.561 32.500 0.373 0.000 0.881 285 K HN 2.171 nan 8.250 nan 0.000 0.475 286 G N 2.984 111.879 108.800 0.158 0.000 2.225 286 G HA2 -0.299 3.662 3.960 0.001 0.000 0.267 286 G HA3 -0.299 3.662 3.960 0.001 0.000 0.267 286 G C 0.605 175.564 174.900 0.098 0.000 1.024 286 G CA 0.372 45.548 45.100 0.126 0.000 0.784 286 G HN 0.619 nan 8.290 nan 0.000 0.507 287 V N -0.285 119.600 119.914 -0.048 0.000 2.332 287 V HA -0.239 3.881 4.120 0.001 0.000 0.248 287 V C 2.771 178.685 176.094 -0.301 0.000 1.055 287 V CA 3.027 65.015 62.300 -0.519 0.000 1.038 287 V CB -0.286 31.064 31.823 -0.788 0.000 0.651 287 V HN 0.508 nan 8.190 nan 0.000 0.450 288 V N 0.819 120.643 119.914 -0.150 0.000 2.252 288 V HA -0.279 3.842 4.120 0.001 0.000 0.249 288 V C 2.844 178.914 176.094 -0.040 0.000 1.056 288 V CA 2.562 64.809 62.300 -0.089 0.000 1.022 288 V CB -1.551 30.250 31.823 -0.037 0.000 0.641 288 V HN 0.672 nan 8.190 nan 0.000 0.445 289 A N -1.255 121.566 122.820 0.002 0.000 1.968 289 A HA -0.150 4.170 4.320 0.001 0.000 0.217 289 A C 2.497 180.117 177.584 0.059 0.000 1.169 289 A CA 1.820 53.876 52.037 0.032 0.000 0.638 289 A CB -0.591 18.434 19.000 0.042 0.000 0.812 289 A HN 0.445 nan 8.150 nan 0.000 0.446 290 S N -0.414 115.346 115.700 0.099 0.000 2.368 290 S HA -0.013 4.458 4.470 0.001 0.000 0.224 290 S C 2.228 176.945 174.600 0.195 0.000 1.029 290 S CA 1.392 59.703 58.200 0.186 0.000 0.988 290 S CB -0.399 63.047 63.200 0.410 0.000 0.838 290 S HN 0.753 nan 8.310 nan 0.000 0.462 291 A N 1.871 124.773 122.820 0.136 0.000 1.877 291 A HA -0.064 4.257 4.320 0.001 0.000 0.216 291 A C 2.229 179.900 177.584 0.146 0.000 1.186 291 A CA 1.152 53.312 52.037 0.205 0.000 0.620 291 A CB -0.587 18.355 19.000 -0.096 0.000 0.822 291 A HN 0.433 nan 8.150 nan 0.000 0.443 292 R N -1.141 119.390 120.500 0.053 0.000 2.120 292 R HA -0.101 4.240 4.340 0.001 0.000 0.234 292 R C 2.027 178.359 176.300 0.053 0.000 1.123 292 R CA 1.354 57.477 56.100 0.039 0.000 0.975 292 R CB -0.620 29.691 30.300 0.018 0.000 0.866 292 R HN 0.527 nan 8.270 nan 0.000 0.446 293 L N 0.621 121.880 121.223 0.060 0.000 2.056 293 L HA -0.085 4.256 4.340 0.001 0.000 0.207 293 L C 2.129 179.018 176.870 0.031 0.000 1.078 293 L CA 1.625 56.491 54.840 0.043 0.000 0.749 293 L CB -0.318 41.768 42.059 0.045 0.000 0.901 293 L HN 0.079 nan 8.230 nan 0.000 0.433 294 M N -1.206 118.422 119.600 0.046 0.000 2.279 294 M HA -0.192 4.289 4.480 0.001 0.000 0.264 294 M C 2.127 178.429 176.300 0.005 0.000 1.062 294 M CA 1.607 56.901 55.300 -0.010 0.000 1.099 294 M CB -0.298 32.258 32.600 -0.073 0.000 1.394 294 M HN 0.266 nan 8.290 nan 0.000 0.426 295 I N -0.308 120.299 120.570 0.062 0.000 2.353 295 I HA -0.066 4.104 4.170 0.001 0.000 0.248 295 I C 1.376 177.516 176.117 0.038 0.000 1.119 295 I CA 0.834 62.175 61.300 0.069 0.000 1.417 295 I CB -0.554 37.495 38.000 0.082 0.000 1.078 295 I HN 0.501 nan 8.210 nan 0.000 0.421 296 G N 0.324 109.138 108.800 0.024 0.000 2.500 296 G HA2 -0.137 3.824 3.960 0.001 0.000 0.209 296 G HA3 -0.137 3.824 3.960 0.001 0.000 0.209 296 G C -0.440 174.472 174.900 0.020 0.000 1.283 296 G CA -0.388 44.718 45.100 0.011 0.000 0.960 296 G HN 0.305 nan 8.290 nan 0.000 0.528 297 V N -2.858 117.065 119.914 0.015 0.000 3.096 297 V HA 0.794 4.915 4.120 0.001 0.000 0.319 297 V C 1.746 177.851 176.094 0.019 0.000 1.082 297 V CA 0.750 63.061 62.300 0.019 0.000 1.022 297 V CB 0.748 32.579 31.823 0.013 0.000 1.103 297 V HN 1.352 nan 8.190 nan 0.000 0.455 298 T N 0.944 115.510 114.554 0.020 0.000 2.653 298 T HA -0.212 4.138 4.350 0.001 0.000 0.267 298 T C 1.001 175.694 174.700 -0.013 0.000 1.037 298 T CA 2.443 64.547 62.100 0.006 0.000 1.159 298 T CB -0.517 68.346 68.868 -0.008 0.000 0.859 298 T HN 0.810 nan 8.240 nan 0.000 0.449 299 N N 1.134 119.825 118.700 -0.015 0.000 2.419 299 N HA 0.159 4.899 4.740 0.001 0.000 0.264 299 N C -2.344 173.160 175.510 -0.010 0.000 1.031 299 N CA -2.176 50.861 53.050 -0.022 0.000 0.951 299 N CB 1.926 40.399 38.487 -0.024 0.000 1.101 299 N HN -0.044 nan 8.380 nan 0.000 0.488 300 P HA 0.023 nan 4.420 nan 0.000 0.223 300 P C 1.210 178.505 177.300 -0.008 0.000 1.151 300 P CA 0.820 63.921 63.100 0.002 0.000 0.787 300 P CB 0.394 32.103 31.700 0.015 0.000 0.788 301 L N -1.605 119.611 121.223 -0.012 0.000 2.291 301 L HA -0.017 4.324 4.340 0.001 0.000 0.214 301 L C 2.214 179.075 176.870 -0.016 0.000 1.120 301 L CA 1.075 55.906 54.840 -0.014 0.000 0.799 301 L CB -0.777 41.273 42.059 -0.015 0.000 0.925 301 L HN -0.038 nan 8.230 nan 0.000 0.446 302 A N -1.074 121.738 122.820 -0.014 0.000 2.081 302 A HA 0.098 4.419 4.320 0.001 0.000 0.214 302 A C 1.323 178.899 177.584 -0.014 0.000 1.158 302 A CA 0.033 52.063 52.037 -0.012 0.000 0.724 302 A CB -0.064 18.931 19.000 -0.008 0.000 0.826 302 A HN 0.273 nan 8.150 nan 0.000 0.463 303 S N 0.430 116.121 115.700 -0.015 0.000 2.572 303 S HA 0.508 4.979 4.470 0.001 0.000 0.279 303 S C 0.376 174.956 174.600 -0.034 0.000 1.341 303 S CA 0.017 58.205 58.200 -0.020 0.000 1.043 303 S CB 1.079 64.268 63.200 -0.018 0.000 0.887 303 S HN 0.662 nan 8.310 nan 0.000 0.516 304 A N 3.480 126.278 122.820 -0.038 0.000 2.282 304 A HA 0.689 5.010 4.320 0.001 0.000 0.319 304 A C -2.665 174.877 177.584 -0.070 0.000 1.121 304 A CA -2.077 49.932 52.037 -0.047 0.000 0.836 304 A CB -0.195 18.782 19.000 -0.039 0.000 1.146 304 A HN 0.500 nan 8.150 nan 0.000 0.494 305 P HA 0.313 nan 4.420 nan 0.000 0.265 305 P C 0.945 178.179 177.300 -0.110 0.000 1.193 305 P CA 1.801 64.836 63.100 -0.109 0.000 0.765 305 P CB 0.771 32.416 31.700 -0.090 0.000 0.823 306 G N 1.344 110.056 108.800 -0.147 0.000 2.352 306 G HA2 -0.164 3.797 3.960 0.001 0.000 0.204 306 G HA3 -0.164 3.797 3.960 0.001 0.000 0.204 306 G C 0.144 174.961 174.900 -0.138 0.000 1.004 306 G CA 0.163 45.185 45.100 -0.130 0.000 0.648 306 G HN 0.737 nan 8.290 nan 0.000 0.491 307 S N 0.376 115.996 115.700 -0.132 0.000 2.608 307 S HA 0.744 5.215 4.470 0.001 0.000 0.291 307 S C 1.514 176.038 174.600 -0.128 0.000 1.146 307 S CA -0.270 57.868 58.200 -0.103 0.000 1.043 307 S CB 1.999 65.164 63.200 -0.058 0.000 1.037 307 S HN 0.288 nan 8.310 nan 0.000 0.520 308 I N 0.953 121.497 120.570 -0.043 0.000 2.113 308 I HA -0.254 3.916 4.170 0.001 0.000 0.242 308 I C 2.802 178.970 176.117 0.086 0.000 1.064 308 I CA 1.551 62.899 61.300 0.079 0.000 1.320 308 I CB -0.384 37.713 38.000 0.163 0.000 1.028 308 I HN 0.695 nan 8.210 nan 0.000 0.406 309 R N 0.539 121.074 120.500 0.059 0.000 2.189 309 R HA -0.056 4.285 4.340 0.001 0.000 0.223 309 R C 2.280 178.573 176.300 -0.012 0.000 1.092 309 R CA 1.149 57.283 56.100 0.056 0.000 0.989 309 R CB -0.415 29.915 30.300 0.049 0.000 0.876 309 R HN 0.489 nan 8.270 nan 0.000 0.457 310 G N 0.539 109.293 108.800 -0.078 0.000 2.492 310 G HA2 -0.155 3.806 3.960 0.001 0.000 0.214 310 G HA3 -0.155 3.806 3.960 0.001 0.000 0.214 310 G C 0.833 175.626 174.900 -0.177 0.000 1.147 310 G CA 0.210 45.250 45.100 -0.101 0.000 0.809 310 G HN 0.140 nan 8.290 nan 0.000 0.533 311 D N -0.006 120.180 120.400 -0.358 0.000 2.194 311 D HA 0.060 4.700 4.640 0.001 0.000 0.204 311 D C 1.663 177.618 176.300 -0.575 0.000 0.964 311 D CA 0.613 54.250 54.000 -0.605 0.000 0.846 311 D CB -0.029 40.156 40.800 -1.025 0.000 0.962 311 D HN 0.482 nan 8.370 nan 0.000 0.490 312 F N -0.351 119.597 119.950 -0.002 0.000 2.740 312 F HA 0.325 4.853 4.527 0.001 0.000 0.304 312 F C 1.524 177.328 175.800 0.007 0.000 1.098 312 F CA -0.454 57.549 58.000 0.004 0.000 1.258 312 F CB 0.658 39.664 39.000 0.011 0.000 1.061 312 F HN -0.193 nan 8.300 nan 0.000 0.598 313 G N 0.363 109.260 108.800 0.162 0.000 2.441 313 G HA2 0.471 4.431 3.960 0.001 0.000 0.334 313 G HA3 0.471 4.431 3.960 0.001 0.000 0.334 313 G C 0.134 175.062 174.900 0.047 0.000 1.161 313 G CA -0.048 45.113 45.100 0.101 0.000 0.935 313 G HN 0.052 nan 8.290 nan 0.000 0.488 314 V N -2.360 117.571 119.914 0.028 0.000 3.411 314 V HA 0.377 4.498 4.120 0.001 0.000 0.287 314 V C -0.245 175.843 176.094 -0.010 0.000 1.543 314 V CA 0.321 62.625 62.300 0.007 0.000 1.028 314 V CB 0.615 32.442 31.823 0.007 0.000 0.840 314 V HN 0.553 nan 8.190 nan 0.000 0.435 315 D N 0.031 120.420 120.400 -0.019 0.000 2.649 315 D HA 0.368 5.009 4.640 0.001 0.000 0.249 315 D C 0.986 177.249 176.300 -0.062 0.000 1.112 315 D CA -0.116 53.857 54.000 -0.045 0.000 0.850 315 D CB 2.880 43.644 40.800 -0.059 0.000 1.399 315 D HN -0.063 nan 8.370 nan 0.000 0.503 316 V N 3.692 123.561 119.914 -0.074 0.000 2.380 316 V HA -0.188 3.933 4.120 0.001 0.000 0.251 316 V C 2.454 178.467 176.094 -0.135 0.000 1.063 316 V CA 2.344 64.586 62.300 -0.096 0.000 1.055 316 V CB -0.680 31.071 31.823 -0.119 0.000 0.657 316 V HN 0.761 nan 8.190 nan 0.000 0.455 317 G N 0.434 109.133 108.800 -0.168 0.000 2.422 317 G HA2 -0.176 3.785 3.960 0.001 0.000 0.218 317 G HA3 -0.176 3.785 3.960 0.001 0.000 0.218 317 G C 1.071 175.760 174.900 -0.352 0.000 1.146 317 G CA 0.278 45.228 45.100 -0.249 0.000 0.769 317 G HN 0.481 nan 8.290 nan 0.000 0.547 318 R N 1.184 121.521 120.500 -0.273 0.000 2.664 318 R HA 0.155 4.495 4.340 0.001 0.000 0.281 318 R C -0.643 175.647 176.300 -0.016 0.000 1.383 318 R CA -0.388 55.578 56.100 -0.223 0.000 1.563 318 R CB 0.328 30.504 30.300 -0.206 0.000 1.131 318 R HN 0.383 nan 8.270 nan 0.000 0.599 319 N N 1.966 120.694 118.700 0.047 0.000 2.453 319 N HA 0.105 4.846 4.740 0.001 0.000 0.270 319 N C 0.823 176.415 175.510 0.136 0.000 1.195 319 N CA -0.538 52.560 53.050 0.080 0.000 0.902 319 N CB -0.279 38.239 38.487 0.053 0.000 1.186 319 N HN 0.548 nan 8.380 nan 0.000 0.510 320 I N -1.995 118.674 120.570 0.165 0.000 4.198 320 I HA -0.399 3.771 4.170 0.001 0.000 0.096 320 I C 0.296 176.504 176.117 0.150 0.000 0.540 320 I CA 1.716 63.111 61.300 0.158 0.000 1.132 320 I CB -0.839 37.244 38.000 0.138 0.000 1.005 320 I HN 0.435 nan 8.210 nan 0.000 0.186 321 I N -0.816 119.847 120.570 0.154 0.000 2.827 321 I HA 0.477 4.648 4.170 0.001 0.000 0.298 321 I C -0.633 175.586 176.117 0.170 0.000 1.235 321 I CA -0.716 60.662 61.300 0.130 0.000 1.021 321 I CB 2.004 40.065 38.000 0.101 0.000 1.259 321 I HN 0.206 nan 8.210 nan 0.000 0.427 322 H N 5.082 124.185 119.070 0.055 0.000 2.529 322 H HA 0.837 5.394 4.556 0.001 0.000 0.348 322 H C -0.844 174.488 175.328 0.006 0.000 1.152 322 H CA -0.264 55.848 56.048 0.108 0.000 1.202 322 H CB 2.035 31.917 29.762 0.200 0.000 1.562 322 H HN 0.707 nan 8.280 nan 0.000 0.515 323 G N 1.954 110.321 108.800 -0.722 0.000 2.682 323 G HA2 0.371 4.332 3.960 0.001 0.000 0.300 323 G HA3 0.371 4.332 3.960 0.001 0.000 0.300 323 G C -1.108 173.450 174.900 -0.570 0.000 1.391 323 G CA -0.895 43.872 45.100 -0.555 0.000 0.990 323 G HN 0.704 nan 8.290 nan 0.000 0.501 324 S N 0.935 116.491 115.700 -0.240 0.000 2.563 324 S HA 0.054 4.525 4.470 0.001 0.000 0.294 324 S C 1.265 175.859 174.600 -0.009 0.000 1.279 324 S CA 0.263 58.464 58.200 0.003 0.000 1.069 324 S CB 0.996 64.262 63.200 0.111 0.000 0.828 324 S HN 0.789 nan 8.310 nan 0.000 0.497 325 D N 1.054 121.489 120.400 0.058 0.000 2.277 325 D HA -0.024 4.617 4.640 0.001 0.000 0.208 325 D C 0.629 176.959 176.300 0.049 0.000 0.962 325 D CA 0.397 54.432 54.000 0.059 0.000 0.865 325 D CB -0.056 40.804 40.800 0.099 0.000 0.939 325 D HN 0.473 nan 8.370 nan 0.000 0.510 326 S N -1.534 114.198 115.700 0.052 0.000 2.625 326 S HA 0.348 4.819 4.470 0.001 0.000 0.271 326 S C 0.579 175.202 174.600 0.037 0.000 1.161 326 S CA -0.592 57.633 58.200 0.041 0.000 0.820 326 S CB 1.648 64.874 63.200 0.043 0.000 1.137 326 S HN -0.165 nan 8.310 nan 0.000 0.470 327 V N 1.035 120.966 119.914 0.027 0.000 2.867 327 V HA -0.084 4.037 4.120 0.001 0.000 0.260 327 V C 2.216 178.328 176.094 0.031 0.000 1.099 327 V CA 2.050 64.364 62.300 0.023 0.000 1.122 327 V CB -1.408 30.424 31.823 0.016 0.000 0.708 327 V HN 0.824 nan 8.190 nan 0.000 0.490 328 E N 0.734 120.955 120.200 0.035 0.000 2.015 328 E HA -0.111 4.240 4.350 0.001 0.000 0.191 328 E C 2.504 179.134 176.600 0.049 0.000 0.991 328 E CA 1.688 58.110 56.400 0.036 0.000 0.802 328 E CB -0.509 29.212 29.700 0.034 0.000 0.759 328 E HN 0.525 nan 8.360 nan 0.000 0.447 329 S N 0.566 116.306 115.700 0.066 0.000 2.402 329 S HA -0.085 4.385 4.470 0.001 0.000 0.229 329 S C 1.971 176.637 174.600 0.110 0.000 1.021 329 S CA 0.760 59.016 58.200 0.094 0.000 0.974 329 S CB -0.309 62.966 63.200 0.125 0.000 0.800 329 S HN 0.376 nan 8.310 nan 0.000 0.484 330 A N 2.794 125.672 122.820 0.097 0.000 1.841 330 A HA -0.208 4.113 4.320 0.001 0.000 0.216 330 A C 1.874 179.507 177.584 0.081 0.000 1.199 330 A CA 1.978 54.079 52.037 0.107 0.000 0.621 330 A CB -1.156 17.883 19.000 0.065 0.000 0.835 330 A HN 0.573 nan 8.150 nan 0.000 0.445 331 N N -1.046 117.685 118.700 0.052 0.000 2.272 331 N HA -0.191 4.550 4.740 0.001 0.000 0.185 331 N C 1.952 177.486 175.510 0.039 0.000 1.014 331 N CA 1.341 54.413 53.050 0.038 0.000 0.870 331 N CB -0.188 38.315 38.487 0.026 0.000 0.975 331 N HN 0.625 nan 8.380 nan 0.000 0.433 332 R N 1.533 122.060 120.500 0.045 0.000 2.061 332 R HA -0.090 4.251 4.340 0.001 0.000 0.230 332 R C 1.550 177.876 176.300 0.044 0.000 1.140 332 R CA 1.480 57.605 56.100 0.042 0.000 0.940 332 R CB -0.120 30.209 30.300 0.048 0.000 0.839 332 R HN 0.259 nan 8.270 nan 0.000 0.429 333 E N 0.461 120.690 120.200 0.048 0.000 2.110 333 E HA -0.163 4.188 4.350 0.001 0.000 0.193 333 E C 2.085 178.571 176.600 -0.189 0.000 0.988 333 E CA 1.484 57.869 56.400 -0.025 0.000 0.804 333 E CB -0.116 29.575 29.700 -0.016 0.000 0.745 333 E HN 0.454 nan 8.360 nan 0.000 0.458 334 I N 0.951 121.482 120.570 -0.064 0.000 2.286 334 I HA -0.256 3.914 4.170 0.001 0.000 0.248 334 I C 2.447 178.648 176.117 0.142 0.000 1.115 334 I CA 0.941 62.273 61.300 0.053 0.000 1.392 334 I CB -0.230 37.811 38.000 0.069 0.000 1.065 334 I HN 0.091 nan 8.210 nan 0.000 0.418 335 A N 0.490 123.361 122.820 0.085 0.000 1.930 335 A HA -0.103 4.218 4.320 0.001 0.000 0.215 335 A C 2.192 179.816 177.584 0.067 0.000 1.176 335 A CA 0.848 52.935 52.037 0.083 0.000 0.632 335 A CB -0.543 18.484 19.000 0.045 0.000 0.819 335 A HN 0.371 nan 8.150 nan 0.000 0.445 336 L N -2.141 119.108 121.223 0.042 0.000 2.141 336 L HA -0.004 4.337 4.340 0.001 0.000 0.209 336 L C 1.658 178.471 176.870 -0.094 0.000 1.094 336 L CA 1.684 56.502 54.840 -0.037 0.000 0.763 336 L CB -0.444 41.587 42.059 -0.048 0.000 0.908 336 L HN 0.541 nan 8.230 nan 0.000 0.437 337 W N -2.085 119.102 121.300 -0.188 0.000 2.993 337 W HA 0.301 4.962 4.660 0.001 0.000 0.290 337 W C 0.265 176.624 176.519 -0.268 0.000 1.203 337 W CA -0.392 56.813 57.345 -0.233 0.000 1.582 337 W CB 0.106 29.378 29.460 -0.313 0.000 1.033 337 W HN -0.153 nan 8.180 nan 0.000 0.594 338 F N 0.367 120.395 119.950 0.131 0.000 2.611 338 F HA 0.447 4.974 4.527 0.001 0.000 0.324 338 F C 0.006 175.831 175.800 0.042 0.000 1.061 338 F CA -1.481 56.575 58.000 0.093 0.000 0.954 338 F CB 1.692 40.749 39.000 0.095 0.000 1.301 338 F HN -0.571 nan 8.300 nan 0.000 0.482 339 K N 2.311 122.859 120.400 0.247 0.000 2.270 339 K HA 0.467 4.788 4.320 0.001 0.000 0.255 339 K C -2.264 174.416 176.600 0.133 0.000 0.936 339 K CA -1.852 54.514 56.287 0.132 0.000 0.809 339 K CB 1.849 34.392 32.500 0.072 0.000 1.131 339 K HN 0.070 nan 8.250 nan 0.000 0.427 340 P HA -0.306 nan 4.420 nan 0.000 0.222 340 P C -0.021 177.310 177.300 0.053 0.000 1.154 340 P CA 1.790 64.925 63.100 0.058 0.000 0.874 340 P CB 0.147 31.869 31.700 0.037 0.000 0.787 341 E N -0.687 119.547 120.200 0.057 0.000 2.285 341 E HA -0.132 4.219 4.350 0.001 0.000 0.194 341 E C 1.634 178.272 176.600 0.063 0.000 0.997 341 E CA 0.732 57.160 56.400 0.048 0.000 0.845 341 E CB -0.605 29.118 29.700 0.038 0.000 0.782 341 E HN 0.368 nan 8.360 nan 0.000 0.491 342 E N 0.967 121.232 120.200 0.109 0.000 2.158 342 E HA 0.053 4.403 4.350 0.001 0.000 0.191 342 E C 0.321 176.984 176.600 0.105 0.000 0.982 342 E CA 0.180 56.671 56.400 0.153 0.000 0.823 342 E CB 0.156 30.034 29.700 0.296 0.000 0.766 342 E HN 0.222 nan 8.360 nan 0.000 0.468 343 L N 2.528 123.784 121.223 0.055 0.000 2.319 343 L HA 0.166 4.506 4.340 0.001 0.000 0.280 343 L C 0.167 177.015 176.870 -0.038 0.000 1.099 343 L CA -0.449 54.355 54.840 -0.059 0.000 0.828 343 L CB 0.512 42.517 42.059 -0.090 0.000 1.150 343 L HN 0.049 nan 8.230 nan 0.000 0.442 344 L N 3.095 124.284 121.223 -0.057 0.000 2.483 344 L HA 0.046 4.387 4.340 0.001 0.000 0.276 344 L C 1.131 177.985 176.870 -0.027 0.000 1.213 344 L CA 0.151 54.971 54.840 -0.033 0.000 0.843 344 L CB 0.536 42.573 42.059 -0.036 0.000 1.107 344 L HN 0.756 nan 8.230 nan 0.000 0.487 345 T N -1.288 113.258 114.554 -0.013 0.000 3.000 345 T HA 0.014 4.364 4.350 0.001 0.000 0.248 345 T C 0.388 175.085 174.700 -0.005 0.000 1.034 345 T CA -0.175 61.920 62.100 -0.009 0.000 1.060 345 T CB 0.027 68.893 68.868 -0.003 0.000 0.983 345 T HN 0.701 nan 8.240 nan 0.000 0.482 346 E N 2.283 122.482 120.200 -0.002 0.000 2.152 346 E HA 0.467 4.818 4.350 0.001 0.000 0.285 346 E C -1.156 175.449 176.600 0.009 0.000 1.043 346 E CA -0.622 55.781 56.400 0.004 0.000 0.839 346 E CB 0.922 30.626 29.700 0.006 0.000 1.069 346 E HN 0.004 nan 8.360 nan 0.000 0.399 347 V N 4.108 124.031 119.914 0.015 0.000 2.531 347 V HA 0.303 4.424 4.120 0.001 0.000 0.301 347 V C -0.431 175.686 176.094 0.039 0.000 1.034 347 V CA -0.994 61.324 62.300 0.029 0.000 0.865 347 V CB 1.632 33.474 31.823 0.033 0.000 0.995 347 V HN 0.666 nan 8.190 nan 0.000 0.424 348 K N 4.658 125.089 120.400 0.051 0.000 2.478 348 K HA 0.482 4.803 4.320 0.001 0.000 0.236 348 K C -2.694 173.959 176.600 0.088 0.000 1.021 348 K CA -1.462 54.859 56.287 0.057 0.000 1.010 348 K CB 1.262 33.788 32.500 0.044 0.000 1.331 348 K HN 0.462 nan 8.250 nan 0.000 0.470 349 P HA 0.007 nan 4.420 nan 0.000 0.271 349 P C -0.461 176.943 177.300 0.174 0.000 1.233 349 P CA -0.485 62.743 63.100 0.213 0.000 0.764 349 P CB 0.404 32.284 31.700 0.299 0.000 0.825 350 N N 4.823 123.592 118.700 0.115 0.000 2.292 350 N HA -0.072 4.669 4.740 0.001 0.000 0.258 350 N C -1.089 174.457 175.510 0.060 0.000 1.261 350 N CA -0.781 52.301 53.050 0.053 0.000 0.845 350 N CB 0.620 39.106 38.487 -0.001 0.000 1.064 350 N HN 0.297 nan 8.380 nan 0.000 0.471 351 P HA -0.062 nan 4.420 nan 0.000 0.223 351 P C 0.143 177.455 177.300 0.021 0.000 1.151 351 P CA 0.985 64.115 63.100 0.050 0.000 0.787 351 P CB 0.415 32.136 31.700 0.036 0.000 0.788 352 N N -0.775 117.919 118.700 -0.010 0.000 2.336 352 N HA 0.042 4.783 4.740 0.001 0.000 0.189 352 N C 1.428 176.890 175.510 -0.080 0.000 1.113 352 N CA 0.144 53.173 53.050 -0.034 0.000 0.858 352 N CB 0.155 38.620 38.487 -0.036 0.000 0.970 352 N HN 0.177 nan 8.380 nan 0.000 0.471 353 L N -0.556 120.596 121.223 -0.117 0.000 2.265 353 L HA 0.203 4.544 4.340 0.001 0.000 0.195 353 L C -0.215 176.437 176.870 -0.363 0.000 1.083 353 L CA 1.040 55.698 54.840 -0.304 0.000 0.798 353 L CB 0.005 41.801 42.059 -0.438 0.000 0.989 353 L HN -0.073 nan 8.230 nan 0.000 0.472 354 Y N -0.419 119.881 120.300 -0.000 0.000 2.487 354 Y HA 0.436 4.987 4.550 0.001 0.000 0.337 354 Y C 0.420 176.323 175.900 0.005 0.000 1.076 354 Y CA -1.147 56.956 58.100 0.006 0.000 1.115 354 Y CB 0.873 39.344 38.460 0.018 0.000 1.235 354 Y HN 0.019 nan 8.280 nan 0.000 0.468 355 E N 0.000 120.313 120.200 0.189 0.000 2.725 355 E HA 0.000 4.351 4.350 0.001 0.000 0.291 355 E CA 0.000 56.460 56.400 0.100 0.000 0.976 355 E CB 0.000 29.743 29.700 0.072 0.000 0.812 355 E HN 0.000 nan 8.360 nan 0.000 0.440