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 1iwh_1_B DATA FIRST_RESID 201 DATA SEQUENCE VQLSGEEKAA VLALWDKVNE EEVGGEALGR LLVVYPWTQR FFDSFGDLSN DATA SEQUENCE PGAVMGNPKV KAHGKKVLHS FGEGVHHLDN LKGTFAALSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VVVLARHFGK DFTPELQASY QKVVAGVANA LAHKYH 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 201 V HA 0.000 nan 4.120 nan 0.000 0.244 201 V C 0.000 176.078 176.094 -0.026 0.000 1.182 201 V CA 0.000 62.287 62.300 -0.022 0.000 1.235 201 V CB 0.000 31.802 31.823 -0.036 0.000 1.184 202 Q N 3.371 123.158 119.800 -0.021 0.000 3.223 202 Q HA 0.453 4.793 4.340 0.000 0.000 0.299 202 Q C -0.468 175.514 176.000 -0.030 0.000 1.385 202 Q CA 0.356 56.146 55.803 -0.022 0.000 0.942 202 Q CB 0.156 28.885 28.738 -0.015 0.000 1.748 202 Q HN 0.635 nan 8.270 nan 0.000 0.523 203 L N 1.251 122.449 121.223 -0.041 0.000 2.307 203 L HA 0.351 4.691 4.340 0.000 0.000 0.282 203 L C 0.362 177.204 176.870 -0.046 0.000 1.051 203 L CA -0.192 54.616 54.840 -0.053 0.000 0.804 203 L CB 1.408 43.421 42.059 -0.077 0.000 1.197 203 L HN 0.583 nan 8.230 nan 0.000 0.431 204 S N 2.236 117.910 115.700 -0.043 0.000 2.596 204 S HA 0.204 4.674 4.470 0.000 0.000 0.260 204 S C 1.336 175.912 174.600 -0.039 0.000 1.336 204 S CA -0.062 58.117 58.200 -0.035 0.000 0.993 204 S CB 1.159 64.341 63.200 -0.030 0.000 0.923 204 S HN 0.803 nan 8.310 nan 0.000 0.567 205 G N 0.631 109.412 108.800 -0.031 0.000 2.418 205 G HA2 -0.173 3.787 3.960 0.000 0.000 0.217 205 G HA3 -0.173 3.787 3.960 0.000 0.000 0.217 205 G C 1.198 176.080 174.900 -0.030 0.000 1.158 205 G CA 0.912 45.993 45.100 -0.030 0.000 0.771 205 G HN 0.918 nan 8.290 nan 0.000 0.545 206 E N 0.464 120.649 120.200 -0.026 0.000 2.204 206 E HA -0.041 4.309 4.350 0.000 0.000 0.194 206 E C 2.143 178.724 176.600 -0.032 0.000 0.989 206 E CA 0.843 57.228 56.400 -0.024 0.000 0.824 206 E CB -0.135 29.553 29.700 -0.019 0.000 0.756 206 E HN 0.530 nan 8.360 nan 0.000 0.477 207 E N 1.506 121.680 120.200 -0.042 0.000 2.047 207 E HA -0.140 4.210 4.350 0.000 0.000 0.191 207 E C 1.955 178.509 176.600 -0.077 0.000 0.987 207 E CA 0.792 57.157 56.400 -0.058 0.000 0.799 207 E CB 0.054 29.715 29.700 -0.065 0.000 0.752 207 E HN 0.133 nan 8.360 nan 0.000 0.449 208 K N 0.468 120.821 120.400 -0.078 0.000 2.059 208 K HA -0.221 4.099 4.320 0.000 0.000 0.212 208 K C 2.136 178.695 176.600 -0.069 0.000 1.050 208 K CA 1.439 57.671 56.287 -0.092 0.000 0.927 208 K CB -0.213 32.241 32.500 -0.076 0.000 0.714 208 K HN 0.066 nan 8.250 nan 0.000 0.447 209 A N 0.980 123.777 122.820 -0.038 0.000 1.940 209 A HA -0.160 4.160 4.320 0.000 0.000 0.219 209 A C 2.285 179.869 177.584 -0.000 0.000 1.176 209 A CA 2.009 54.038 52.037 -0.013 0.000 0.631 209 A CB -0.676 18.321 19.000 -0.006 0.000 0.814 209 A HN 0.399 nan 8.150 nan 0.000 0.446 210 A N -0.805 122.009 122.820 -0.009 0.000 1.929 210 A HA 0.100 4.420 4.320 0.000 0.000 0.216 210 A C 2.200 179.815 177.584 0.051 0.000 1.176 210 A CA 1.465 53.510 52.037 0.014 0.000 0.628 210 A CB -0.783 18.218 19.000 0.002 0.000 0.816 210 A HN 0.339 nan 8.150 nan 0.000 0.444 211 V N -0.266 119.640 119.914 -0.013 0.000 2.287 211 V HA -0.248 3.872 4.120 0.000 0.000 0.248 211 V C 2.520 178.665 176.094 0.085 0.000 1.053 211 V CA 2.030 64.304 62.300 -0.043 0.000 1.027 211 V CB -0.686 30.916 31.823 -0.368 0.000 0.646 211 V HN 0.499 nan 8.190 nan 0.000 0.447 212 L N 0.160 121.391 121.223 0.014 0.000 2.093 212 L HA -0.064 4.276 4.340 0.000 0.000 0.208 212 L C 2.564 179.533 176.870 0.165 0.000 1.085 212 L CA 2.119 56.995 54.840 0.060 0.000 0.755 212 L CB -1.103 40.983 42.059 0.045 0.000 0.904 212 L HN 0.283 nan 8.230 nan 0.000 0.435 213 A N -0.976 121.911 122.820 0.113 0.000 1.933 213 A HA -0.210 4.110 4.320 0.000 0.000 0.218 213 A C 2.259 179.898 177.584 0.093 0.000 1.175 213 A CA 1.780 53.876 52.037 0.098 0.000 0.628 213 A CB -0.777 18.257 19.000 0.056 0.000 0.814 213 A HN 0.345 nan 8.150 nan 0.000 0.444 214 L N -1.433 119.853 121.223 0.105 0.000 2.093 214 L HA -0.081 4.259 4.340 0.000 0.000 0.208 214 L C 2.226 179.125 176.870 0.048 0.000 1.085 214 L CA 1.545 56.367 54.840 -0.029 0.000 0.755 214 L CB -0.499 41.546 42.059 -0.023 0.000 0.904 214 L HN 0.672 nan 8.230 nan 0.000 0.435 215 W N 0.499 121.841 121.300 0.070 0.000 2.392 215 W HA -0.199 4.461 4.660 0.000 0.000 0.279 215 W C 1.600 178.196 176.519 0.127 0.000 1.225 215 W CA 1.372 58.782 57.345 0.108 0.000 1.233 215 W CB -0.015 29.510 29.460 0.108 0.000 1.122 215 W HN 0.309 nan 8.180 nan 0.000 0.561 216 D N 0.014 120.562 120.400 0.247 0.000 2.265 216 D HA -0.162 4.478 4.640 0.000 0.000 0.208 216 D C 1.538 177.887 176.300 0.081 0.000 0.977 216 D CA 1.339 55.438 54.000 0.166 0.000 0.871 216 D CB -0.116 40.770 40.800 0.143 0.000 0.925 216 D HN 0.314 nan 8.370 nan 0.000 0.485 217 K N 0.021 120.456 120.400 0.059 0.000 2.358 217 K HA 0.147 4.467 4.320 0.000 0.000 0.197 217 K C 0.130 176.788 176.600 0.096 0.000 1.025 217 K CA -0.067 56.292 56.287 0.119 0.000 1.104 217 K CB 1.771 34.423 32.500 0.254 0.000 0.855 217 K HN -0.076 nan 8.250 nan 0.000 0.531 218 V N 3.333 123.170 119.914 -0.128 0.000 2.408 218 V HA 0.028 4.148 4.120 0.000 0.000 0.267 218 V C 0.226 176.130 176.094 -0.316 0.000 1.047 218 V CA -0.727 61.357 62.300 -0.359 0.000 0.937 218 V CB 0.710 31.900 31.823 -1.055 0.000 0.999 218 V HN 0.232 nan 8.190 nan 0.000 0.472 219 N N 4.590 123.150 118.700 -0.234 0.000 2.402 219 N HA 0.062 4.802 4.740 0.000 0.000 0.259 219 N C 1.093 176.498 175.510 -0.175 0.000 1.167 219 N CA 0.162 53.117 53.050 -0.158 0.000 0.949 219 N CB 0.753 39.167 38.487 -0.120 0.000 1.212 219 N HN 0.680 nan 8.380 nan 0.000 0.493 220 E N 1.958 122.099 120.200 -0.097 0.000 2.204 220 E HA -0.210 4.140 4.350 0.000 0.000 0.195 220 E C 1.016 177.613 176.600 -0.005 0.000 0.990 220 E CA 0.870 57.260 56.400 -0.017 0.000 0.821 220 E CB 0.286 30.085 29.700 0.165 0.000 0.750 220 E HN 0.722 nan 8.360 nan 0.000 0.477 221 E N 1.158 121.349 120.200 -0.015 0.000 2.046 221 E HA -0.228 4.122 4.350 0.000 0.000 0.190 221 E C 2.149 178.730 176.600 -0.032 0.000 0.982 221 E CA 1.246 57.639 56.400 -0.011 0.000 0.800 221 E CB 0.092 29.785 29.700 -0.012 0.000 0.756 221 E HN 0.281 nan 8.360 nan 0.000 0.449 222 E N 0.049 120.212 120.200 -0.061 0.000 2.046 222 E HA -0.144 4.206 4.350 0.000 0.000 0.190 222 E C 2.131 178.660 176.600 -0.117 0.000 0.982 222 E CA 1.390 57.755 56.400 -0.059 0.000 0.800 222 E CB -0.039 29.638 29.700 -0.038 0.000 0.756 222 E HN 0.170 nan 8.360 nan 0.000 0.449 223 V N 1.316 121.079 119.914 -0.251 0.000 2.358 223 V HA -0.146 3.974 4.120 0.000 0.000 0.246 223 V C 2.509 178.504 176.094 -0.164 0.000 1.047 223 V CA 1.913 63.999 62.300 -0.357 0.000 1.035 223 V CB -0.819 30.702 31.823 -0.504 0.000 0.658 223 V HN 0.552 nan 8.190 nan 0.000 0.452 224 G N -0.001 108.752 108.800 -0.078 0.000 2.404 224 G HA2 -0.108 3.852 3.960 0.000 0.000 0.215 224 G HA3 -0.108 3.852 3.960 0.000 0.000 0.215 224 G C 1.654 176.567 174.900 0.021 0.000 1.174 224 G CA 0.846 45.952 45.100 0.010 0.000 0.780 224 G HN 0.563 nan 8.290 nan 0.000 0.537 225 G N 0.497 109.303 108.800 0.010 0.000 2.440 225 G HA2 -0.237 3.723 3.960 0.000 0.000 0.218 225 G HA3 -0.237 3.723 3.960 0.000 0.000 0.218 225 G C 1.553 176.457 174.900 0.007 0.000 1.154 225 G CA 1.283 46.395 45.100 0.019 0.000 0.767 225 G HN 0.536 nan 8.290 nan 0.000 0.552 226 E N 0.385 120.579 120.200 -0.009 0.000 2.072 226 E HA -0.015 4.335 4.350 0.000 0.000 0.191 226 E C 2.794 179.387 176.600 -0.011 0.000 0.985 226 E CA 0.973 57.369 56.400 -0.006 0.000 0.801 226 E CB -0.245 29.465 29.700 0.018 0.000 0.750 226 E HN 0.338 nan 8.360 nan 0.000 0.452 227 A N 1.011 123.818 122.820 -0.020 0.000 1.877 227 A HA -0.158 4.162 4.320 0.000 0.000 0.216 227 A C 2.131 179.728 177.584 0.022 0.000 1.186 227 A CA 1.292 53.325 52.037 -0.008 0.000 0.620 227 A CB -0.645 18.338 19.000 -0.028 0.000 0.822 227 A HN 0.385 nan 8.150 nan 0.000 0.443 228 L N 0.058 121.301 121.223 0.033 0.000 2.093 228 L HA 0.043 4.383 4.340 0.000 0.000 0.208 228 L C 2.373 179.225 176.870 -0.030 0.000 1.085 228 L CA 2.204 57.057 54.840 0.022 0.000 0.755 228 L CB -1.034 41.050 42.059 0.041 0.000 0.904 228 L HN 0.293 nan 8.230 nan 0.000 0.435 229 G N -0.832 107.955 108.800 -0.022 0.000 2.418 229 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 229 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 229 G C 1.769 176.641 174.900 -0.046 0.000 1.158 229 G CA 0.707 45.785 45.100 -0.037 0.000 0.771 229 G HN 0.372 nan 8.290 nan 0.000 0.545 230 R N -0.654 119.826 120.500 -0.034 0.000 2.096 230 R HA 0.021 4.361 4.340 0.000 0.000 0.235 230 R C 2.490 178.757 176.300 -0.056 0.000 1.127 230 R CA 0.982 57.051 56.100 -0.051 0.000 0.968 230 R CB -0.483 29.796 30.300 -0.034 0.000 0.861 230 R HN 0.368 nan 8.270 nan 0.000 0.440 231 L N 1.129 122.355 121.223 0.005 0.000 2.043 231 L HA -0.191 4.149 4.340 0.000 0.000 0.212 231 L C 1.933 178.786 176.870 -0.029 0.000 1.075 231 L CA 1.725 56.605 54.840 0.068 0.000 0.752 231 L CB -0.228 41.889 42.059 0.097 0.000 0.891 231 L HN 0.144 nan 8.230 nan 0.000 0.432 232 L N -2.118 119.063 121.223 -0.069 0.000 2.156 232 L HA -0.136 4.204 4.340 0.000 0.000 0.208 232 L C 2.282 179.087 176.870 -0.107 0.000 1.095 232 L CA 0.517 55.304 54.840 -0.089 0.000 0.770 232 L CB -0.480 41.519 42.059 -0.100 0.000 0.914 232 L HN 0.114 nan 8.230 nan 0.000 0.439 233 V N -1.028 118.817 119.914 -0.115 0.000 2.346 233 V HA -0.148 3.972 4.120 0.000 0.000 0.244 233 V C 2.244 178.216 176.094 -0.203 0.000 1.037 233 V CA 1.153 63.378 62.300 -0.124 0.000 1.029 233 V CB 0.230 31.993 31.823 -0.100 0.000 0.663 233 V HN 0.161 nan 8.190 nan 0.000 0.454 234 V N -1.523 118.197 119.914 -0.325 0.000 2.591 234 V HA -0.056 4.064 4.120 0.000 0.000 0.249 234 V C 0.642 176.242 176.094 -0.822 0.000 1.053 234 V CA 1.127 63.078 62.300 -0.581 0.000 1.068 234 V CB -0.508 30.858 31.823 -0.761 0.000 0.689 234 V HN 0.610 nan 8.190 nan 0.000 0.462 235 Y N -0.334 119.736 120.300 -0.384 0.000 2.658 235 Y HA 0.409 4.959 4.550 0.000 0.000 0.362 235 Y C -1.988 173.326 175.900 -0.976 0.000 1.017 235 Y CA -2.981 54.546 58.100 -0.955 0.000 1.134 235 Y CB 0.430 38.210 38.460 -1.132 0.000 1.144 235 Y HN 0.168 nan 8.280 nan 0.000 0.655 236 P HA -0.145 nan 4.420 nan 0.000 0.225 236 P C 1.234 178.527 177.300 -0.011 0.000 1.148 236 P CA 1.202 64.227 63.100 -0.126 0.000 0.779 236 P CB -0.106 31.601 31.700 0.011 0.000 0.780 237 W N 0.636 122.026 121.300 0.150 0.000 2.421 237 W HA -0.100 4.560 4.660 0.000 0.000 0.270 237 W C 1.448 178.082 176.519 0.192 0.000 1.233 237 W CA 1.518 58.941 57.345 0.131 0.000 1.226 237 W CB -2.499 27.030 29.460 0.115 0.000 1.121 237 W HN -0.060 nan 8.180 nan 0.000 0.579 238 T N -1.573 112.893 114.554 -0.147 0.000 3.007 238 T HA -0.175 4.175 4.350 0.000 0.000 0.270 238 T C 1.500 176.426 174.700 0.377 0.000 1.107 238 T CA 1.462 63.692 62.100 0.216 0.000 1.118 238 T CB -0.575 68.345 68.868 0.086 0.000 0.889 238 T HN 0.477 nan 8.240 nan 0.000 0.506 239 Q N 0.515 120.440 119.800 0.208 0.000 2.364 239 Q HA -0.012 4.328 4.340 0.000 0.000 0.209 239 Q C 2.413 178.510 176.000 0.162 0.000 0.977 239 Q CA 0.720 56.654 55.803 0.218 0.000 0.885 239 Q CB -0.293 28.510 28.738 0.108 0.000 0.941 239 Q HN 0.575 nan 8.270 nan 0.000 0.464 240 R N 0.263 120.802 120.500 0.066 0.000 2.139 240 R HA -0.164 4.176 4.340 0.000 0.000 0.243 240 R C 0.938 177.023 176.300 -0.357 0.000 1.145 240 R CA 1.258 57.252 56.100 -0.177 0.000 0.976 240 R CB -0.026 30.079 30.300 -0.324 0.000 0.866 240 R HN 0.214 nan 8.270 nan 0.000 0.449 241 F N -1.334 118.546 119.950 -0.117 0.000 2.797 241 F HA 0.140 4.667 4.527 -0.000 0.000 0.302 241 F C 0.288 175.584 175.800 -0.840 0.000 1.130 241 F CA 0.255 57.969 58.000 -0.475 0.000 1.387 241 F CB 0.518 39.136 39.000 -0.638 0.000 1.107 241 F HN -0.083 nan 8.300 nan 0.000 0.577 242 F N -0.846 119.029 119.950 -0.125 0.000 2.841 242 F HA 0.232 4.759 4.527 0.000 0.000 0.358 242 F C 1.024 176.726 175.800 -0.163 0.000 1.261 242 F CA -0.751 57.018 58.000 -0.386 0.000 1.233 242 F CB -0.275 38.381 39.000 -0.573 0.000 1.008 242 F HN -0.195 nan 8.300 nan 0.000 0.507 243 D N 0.055 120.466 120.400 0.018 0.000 2.182 243 D HA -0.162 4.478 4.640 0.000 0.000 0.201 243 D C 2.280 178.665 176.300 0.140 0.000 0.986 243 D CA 1.784 55.824 54.000 0.068 0.000 0.847 243 D CB -0.092 40.718 40.800 0.017 0.000 0.942 243 D HN 0.304 nan 8.370 nan 0.000 0.467 244 S N -0.523 115.292 115.700 0.193 0.000 2.603 244 S HA -0.058 4.412 4.470 0.000 0.000 0.229 244 S C 1.428 176.277 174.600 0.415 0.000 0.972 244 S CA -0.004 58.354 58.200 0.263 0.000 0.935 244 S CB -0.421 62.930 63.200 0.251 0.000 0.769 244 S HN 0.018 nan 8.310 nan 0.000 0.536 245 F N 2.653 122.660 119.950 0.095 0.000 2.811 245 F HA 0.405 4.932 4.527 0.000 0.000 0.301 245 F C 1.917 177.748 175.800 0.053 0.000 1.151 245 F CA -0.434 57.615 58.000 0.081 0.000 1.412 245 F CB -0.619 38.443 39.000 0.103 0.000 1.113 245 F HN 0.488 nan 8.300 nan 0.000 0.579 246 G N 0.037 108.966 108.800 0.216 0.000 2.488 246 G HA2 -0.264 3.696 3.960 0.000 0.000 0.237 246 G HA3 -0.264 3.696 3.960 0.000 0.000 0.237 246 G C -0.658 174.307 174.900 0.108 0.000 1.209 246 G CA -0.314 44.859 45.100 0.122 0.000 0.929 246 G HN 0.163 nan 8.290 nan 0.000 0.578 247 D N 1.243 121.687 120.400 0.074 0.000 2.363 247 D HA 0.409 5.049 4.640 0.000 0.000 0.263 247 D C 1.150 177.487 176.300 0.061 0.000 1.258 247 D CA 0.176 54.211 54.000 0.057 0.000 0.907 247 D CB 0.083 40.905 40.800 0.038 0.000 1.107 247 D HN 0.471 nan 8.370 nan 0.000 0.495 248 L N 2.934 124.193 121.223 0.059 0.000 3.289 248 L HA 0.092 4.432 4.340 0.000 0.000 0.291 248 L C 1.610 178.498 176.870 0.031 0.000 1.279 248 L CA -0.182 54.687 54.840 0.048 0.000 1.025 248 L CB 0.277 42.372 42.059 0.061 0.000 1.413 248 L HN 0.302 nan 8.230 nan 0.000 0.593 249 S N -1.113 114.604 115.700 0.027 0.000 2.527 249 S HA 0.082 4.552 4.470 0.000 0.000 0.222 249 S C 0.614 175.221 174.600 0.013 0.000 0.985 249 S CA -0.259 57.954 58.200 0.022 0.000 0.921 249 S CB -0.285 62.928 63.200 0.022 0.000 0.772 249 S HN 0.651 nan 8.310 nan 0.000 0.529 250 N N -0.360 118.345 118.700 0.007 0.000 2.825 250 N HA 0.286 5.026 4.740 0.000 0.000 0.253 250 N C -3.209 172.297 175.510 -0.008 0.000 1.426 250 N CA -1.636 51.414 53.050 -0.001 0.000 0.851 250 N CB 1.030 39.517 38.487 -0.000 0.000 1.470 250 N HN -0.238 nan 8.380 nan 0.000 0.517 251 P HA -0.039 nan 4.420 nan 0.000 0.215 251 P C 1.533 178.823 177.300 -0.018 0.000 1.153 251 P CA 1.903 64.989 63.100 -0.023 0.000 0.853 251 P CB -0.211 31.471 31.700 -0.030 0.000 0.788 252 G N 0.112 108.904 108.800 -0.014 0.000 2.418 252 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 252 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 252 G C 1.666 176.562 174.900 -0.006 0.000 1.158 252 G CA 0.984 46.077 45.100 -0.011 0.000 0.771 252 G HN 0.341 nan 8.290 nan 0.000 0.545 253 A N 0.063 122.882 122.820 -0.001 0.000 1.898 253 A HA 0.110 4.430 4.320 0.000 0.000 0.216 253 A C 2.617 180.207 177.584 0.010 0.000 1.181 253 A CA 1.768 53.809 52.037 0.006 0.000 0.620 253 A CB -0.629 18.378 19.000 0.012 0.000 0.819 253 A HN 0.244 nan 8.150 nan 0.000 0.442 254 V N 0.274 120.191 119.914 0.006 0.000 2.261 254 V HA -0.299 3.821 4.120 0.000 0.000 0.246 254 V C 2.686 178.781 176.094 0.001 0.000 1.047 254 V CA 2.124 64.427 62.300 0.005 0.000 1.015 254 V CB -0.684 31.131 31.823 -0.013 0.000 0.642 254 V HN 0.524 nan 8.190 nan 0.000 0.446 255 M N 0.422 120.017 119.600 -0.008 0.000 2.296 255 M HA -0.021 4.459 4.480 0.000 0.000 0.265 255 M C 2.100 178.397 176.300 -0.005 0.000 1.064 255 M CA 1.874 57.169 55.300 -0.010 0.000 1.109 255 M CB -1.561 31.029 32.600 -0.017 0.000 1.396 255 M HN 0.452 nan 8.290 nan 0.000 0.430 256 G N 0.105 108.904 108.800 -0.003 0.000 3.042 256 G HA2 -0.080 3.880 3.960 0.000 0.000 0.212 256 G HA3 -0.080 3.880 3.960 0.000 0.000 0.212 256 G C 0.615 175.516 174.900 0.000 0.000 1.166 256 G CA -0.253 44.845 45.100 -0.003 0.000 0.767 256 G HN 0.373 nan 8.290 nan 0.000 0.546 257 N N 1.419 120.124 118.700 0.008 0.000 2.429 257 N HA 0.087 4.827 4.740 0.000 0.000 0.271 257 N C -1.415 174.094 175.510 -0.003 0.000 1.272 257 N CA -1.403 51.654 53.050 0.012 0.000 0.921 257 N CB 1.835 40.346 38.487 0.041 0.000 1.128 257 N HN -0.064 nan 8.380 nan 0.000 0.481 258 P HA -0.125 nan 4.420 nan 0.000 0.216 258 P C 0.824 178.084 177.300 -0.067 0.000 1.150 258 P CA 1.512 64.590 63.100 -0.037 0.000 0.837 258 P CB 0.347 32.022 31.700 -0.043 0.000 0.786 259 K N -0.702 119.617 120.400 -0.135 0.000 2.097 259 K HA -0.041 4.279 4.320 0.000 0.000 0.205 259 K C 1.955 178.467 176.600 -0.146 0.000 1.050 259 K CA 1.014 57.107 56.287 -0.324 0.000 0.938 259 K CB -0.727 31.335 32.500 -0.730 0.000 0.718 259 K HN 0.029 nan 8.250 nan 0.000 0.442 260 V N 1.965 121.910 119.914 0.051 0.000 2.358 260 V HA -0.242 3.878 4.120 0.000 0.000 0.246 260 V C 2.025 178.194 176.094 0.125 0.000 1.047 260 V CA 1.706 64.111 62.300 0.174 0.000 1.035 260 V CB -0.335 31.546 31.823 0.096 0.000 0.658 260 V HN 0.285 nan 8.190 nan 0.000 0.452 261 K N 0.314 120.748 120.400 0.058 0.000 2.025 261 K HA -0.094 4.226 4.320 0.000 0.000 0.207 261 K C 2.326 178.961 176.600 0.059 0.000 1.049 261 K CA 1.473 57.787 56.287 0.044 0.000 0.933 261 K CB -0.444 32.065 32.500 0.015 0.000 0.714 261 K HN 0.455 nan 8.250 nan 0.000 0.438 262 A N 0.860 123.707 122.820 0.046 0.000 1.902 262 A HA -0.225 4.095 4.320 0.000 0.000 0.217 262 A C 1.961 179.615 177.584 0.117 0.000 1.181 262 A CA 1.798 53.865 52.037 0.050 0.000 0.623 262 A CB -0.749 18.258 19.000 0.011 0.000 0.818 262 A HN 0.345 nan 8.150 nan 0.000 0.443 263 H N -0.521 118.603 119.070 0.090 0.000 2.357 263 H HA 0.008 4.564 4.556 0.000 0.000 0.301 263 H C 2.220 177.656 175.328 0.181 0.000 1.082 263 H CA 1.724 57.892 56.048 0.201 0.000 1.342 263 H CB -0.481 29.533 29.762 0.420 0.000 1.389 263 H HN 0.372 nan 8.280 nan 0.000 0.511 264 G N 0.363 109.279 108.800 0.192 0.000 2.442 264 G HA2 -0.332 3.628 3.960 0.000 0.000 0.219 264 G HA3 -0.332 3.628 3.960 0.000 0.000 0.219 264 G C 1.690 176.649 174.900 0.097 0.000 1.141 264 G CA 0.855 46.029 45.100 0.125 0.000 0.763 264 G HN 0.413 nan 8.290 nan 0.000 0.554 265 K N 0.521 120.967 120.400 0.077 0.000 2.032 265 K HA -0.128 4.192 4.320 0.000 0.000 0.209 265 K C 2.500 179.163 176.600 0.106 0.000 1.048 265 K CA 1.517 57.850 56.287 0.077 0.000 0.927 265 K CB -0.167 32.357 32.500 0.041 0.000 0.712 265 K HN 0.241 nan 8.250 nan 0.000 0.441 266 K N 0.086 120.513 120.400 0.046 0.000 2.057 266 K HA -0.103 4.217 4.320 0.000 0.000 0.207 266 K C 2.037 178.698 176.600 0.103 0.000 1.049 266 K CA 1.360 57.674 56.287 0.045 0.000 0.931 266 K CB -0.063 32.399 32.500 -0.063 0.000 0.714 266 K HN -0.015 nan 8.250 nan 0.000 0.440 267 V N 1.888 121.837 119.914 0.057 0.000 2.287 267 V HA -0.252 3.868 4.120 0.000 0.000 0.248 267 V C 2.239 178.553 176.094 0.368 0.000 1.053 267 V CA 1.488 63.895 62.300 0.177 0.000 1.027 267 V CB -0.380 31.568 31.823 0.209 0.000 0.646 267 V HN 0.337 nan 8.190 nan 0.000 0.447 268 L N -0.559 120.885 121.223 0.368 0.000 2.141 268 L HA -0.183 4.157 4.340 0.000 0.000 0.209 268 L C 2.441 179.643 176.870 0.554 0.000 1.094 268 L CA 1.998 57.138 54.840 0.500 0.000 0.763 268 L CB -1.373 40.877 42.059 0.317 0.000 0.908 268 L HN 0.554 nan 8.230 nan 0.000 0.437 269 H N -0.484 118.766 119.070 0.301 0.000 2.387 269 H HA -0.148 4.408 4.556 0.000 0.000 0.299 269 H C 2.329 177.787 175.328 0.216 0.000 1.090 269 H CA 1.787 57.991 56.048 0.260 0.000 1.332 269 H CB 0.561 30.414 29.762 0.153 0.000 1.386 269 H HN 0.402 nan 8.280 nan 0.000 0.516 270 S N -0.329 115.496 115.700 0.208 0.000 2.414 270 S HA -0.103 4.367 4.470 0.000 0.000 0.227 270 S C 2.031 176.704 174.600 0.121 0.000 1.022 270 S CA 0.437 58.674 58.200 0.063 0.000 0.958 270 S CB -0.785 62.458 63.200 0.071 0.000 0.797 270 S HN 0.252 nan 8.310 nan 0.000 0.493 271 F N 2.821 122.865 119.950 0.157 0.000 2.126 271 F HA 0.116 4.643 4.527 0.000 0.000 0.299 271 F C 2.756 178.372 175.800 -0.306 0.000 1.096 271 F CA 1.196 59.224 58.000 0.047 0.000 1.255 271 F CB -1.018 38.038 39.000 0.093 0.000 0.997 271 F HN 0.393 nan 8.300 nan 0.000 0.479 272 G N -0.623 108.115 108.800 -0.104 0.000 2.422 272 G HA2 -0.202 3.758 3.960 0.000 0.000 0.218 272 G HA3 -0.202 3.758 3.960 0.000 0.000 0.218 272 G C 1.620 176.387 174.900 -0.221 0.000 1.146 272 G CA 0.674 45.480 45.100 -0.490 0.000 0.769 272 G HN 0.233 nan 8.290 nan 0.000 0.547 273 E N 0.691 120.816 120.200 -0.125 0.000 2.110 273 E HA -0.095 4.255 4.350 0.000 0.000 0.193 273 E C 2.750 179.360 176.600 0.017 0.000 0.988 273 E CA 1.082 57.451 56.400 -0.052 0.000 0.804 273 E CB -0.632 28.934 29.700 -0.222 0.000 0.745 273 E HN 0.395 nan 8.360 nan 0.000 0.458 274 G N 1.059 109.831 108.800 -0.047 0.000 2.402 274 G HA2 -0.187 3.773 3.960 0.000 0.000 0.216 274 G HA3 -0.187 3.773 3.960 0.000 0.000 0.216 274 G C 1.856 176.720 174.900 -0.061 0.000 1.162 274 G CA 0.682 45.834 45.100 0.086 0.000 0.777 274 G HN 0.161 nan 8.290 nan 0.000 0.539 275 V N 0.788 120.532 119.914 -0.284 0.000 2.324 275 V HA -0.201 3.919 4.120 0.000 0.000 0.250 275 V C 2.253 178.039 176.094 -0.514 0.000 1.060 275 V CA 1.774 63.773 62.300 -0.502 0.000 1.042 275 V CB -0.548 30.737 31.823 -0.897 0.000 0.650 275 V HN 0.488 nan 8.190 nan 0.000 0.450 276 H N -1.509 117.416 119.070 -0.241 0.000 2.539 276 H HA 0.159 4.715 4.556 0.000 0.000 0.267 276 H C 0.336 175.267 175.328 -0.661 0.000 0.982 276 H CA 0.453 56.286 56.048 -0.359 0.000 1.146 276 H CB 0.063 29.620 29.762 -0.340 0.000 1.382 276 H HN 0.618 nan 8.280 nan 0.000 0.577 277 H N -0.209 118.825 119.070 -0.059 0.000 2.779 277 H HA 0.181 4.737 4.556 0.000 0.000 0.230 277 H C 1.231 176.522 175.328 -0.062 0.000 1.365 277 H CA -0.114 55.897 56.048 -0.062 0.000 1.086 277 H CB 0.142 29.848 29.762 -0.093 0.000 2.038 277 H HN 0.055 nan 8.280 nan 0.000 0.558 278 L N 0.204 121.410 121.223 -0.028 0.000 2.353 278 L HA -0.146 4.194 4.340 0.000 0.000 0.220 278 L C 0.891 177.754 176.870 -0.012 0.000 1.133 278 L CA 1.560 56.381 54.840 -0.032 0.000 0.798 278 L CB -0.053 41.956 42.059 -0.084 0.000 0.922 278 L HN 0.528 nan 8.230 nan 0.000 0.445 279 D N -2.564 117.835 120.400 -0.002 0.000 2.350 279 D HA -0.074 4.566 4.640 0.000 0.000 0.213 279 D C 0.856 177.160 176.300 0.007 0.000 1.031 279 D CA 0.153 54.152 54.000 -0.002 0.000 0.861 279 D CB -0.007 40.789 40.800 -0.005 0.000 0.926 279 D HN 0.060 nan 8.370 nan 0.000 0.520 280 N N 0.231 118.945 118.700 0.025 0.000 2.636 280 N HA 0.145 4.885 4.740 0.000 0.000 0.287 280 N C 0.288 175.800 175.510 0.002 0.000 1.817 280 N CA -0.153 52.899 53.050 0.002 0.000 0.842 280 N CB 0.081 38.564 38.487 -0.006 0.000 1.353 280 N HN 0.028 nan 8.380 nan 0.000 0.500 281 L N -0.015 121.231 121.223 0.038 0.000 2.083 281 L HA -0.088 4.252 4.340 0.000 0.000 0.209 281 L C 2.342 179.277 176.870 0.108 0.000 1.083 281 L CA 1.085 56.002 54.840 0.128 0.000 0.752 281 L CB -0.158 41.978 42.059 0.128 0.000 0.899 281 L HN 0.352 nan 8.230 nan 0.000 0.433 282 K N 0.396 120.792 120.400 -0.007 0.000 2.032 282 K HA -0.177 4.143 4.320 0.000 0.000 0.209 282 K C 2.041 178.582 176.600 -0.098 0.000 1.048 282 K CA 1.663 57.892 56.287 -0.097 0.000 0.927 282 K CB -0.345 32.023 32.500 -0.222 0.000 0.712 282 K HN 0.317 nan 8.250 nan 0.000 0.441 283 G N -0.345 108.393 108.800 -0.103 0.000 2.402 283 G HA2 -0.191 3.769 3.960 0.000 0.000 0.216 283 G HA3 -0.191 3.769 3.960 0.000 0.000 0.216 283 G C 1.396 176.188 174.900 -0.181 0.000 1.162 283 G CA 1.208 46.233 45.100 -0.124 0.000 0.777 283 G HN 0.351 nan 8.290 nan 0.000 0.539 284 T N 0.913 115.321 114.554 -0.244 0.000 2.759 284 T HA -0.101 4.249 4.350 0.000 0.000 0.269 284 T C 1.628 175.951 174.700 -0.629 0.000 1.042 284 T CA 1.002 62.811 62.100 -0.485 0.000 1.140 284 T CB -0.281 68.228 68.868 -0.599 0.000 0.864 284 T HN 0.255 nan 8.240 nan 0.000 0.455 285 F N 0.493 120.338 119.950 -0.174 0.000 2.664 285 F HA 0.519 5.046 4.527 -0.000 0.000 0.303 285 F C 2.032 177.740 175.800 -0.152 0.000 1.092 285 F CA -0.598 57.289 58.000 -0.188 0.000 1.305 285 F CB -0.422 38.435 39.000 -0.238 0.000 1.054 285 F HN 0.075 nan 8.300 nan 0.000 0.565 286 A N 0.563 123.359 122.820 -0.039 0.000 1.892 286 A HA -0.171 4.149 4.320 0.000 0.000 0.218 286 A C 2.487 180.056 177.584 -0.025 0.000 1.188 286 A CA 2.092 54.111 52.037 -0.028 0.000 0.631 286 A CB -1.053 17.915 19.000 -0.054 0.000 0.822 286 A HN 0.319 nan 8.150 nan 0.000 0.447 287 A N -0.635 122.157 122.820 -0.047 0.000 1.898 287 A HA 0.029 4.349 4.320 0.000 0.000 0.216 287 A C 2.162 179.745 177.584 -0.001 0.000 1.181 287 A CA 1.407 53.424 52.037 -0.032 0.000 0.620 287 A CB -0.567 18.405 19.000 -0.046 0.000 0.819 287 A HN 0.460 nan 8.150 nan 0.000 0.442 288 L N -0.630 120.607 121.223 0.023 0.000 2.131 288 L HA -0.140 4.200 4.340 0.000 0.000 0.210 288 L C 2.887 179.821 176.870 0.107 0.000 1.092 288 L CA 1.338 56.245 54.840 0.112 0.000 0.759 288 L CB -0.273 41.860 42.059 0.123 0.000 0.903 288 L HN 0.495 nan 8.230 nan 0.000 0.435 289 S N -0.277 115.425 115.700 0.003 0.000 2.368 289 S HA -0.255 4.215 4.470 0.000 0.000 0.224 289 S C 1.963 176.524 174.600 -0.065 0.000 1.029 289 S CA 1.677 59.842 58.200 -0.060 0.000 0.988 289 S CB -0.080 63.093 63.200 -0.045 0.000 0.838 289 S HN 0.506 nan 8.310 nan 0.000 0.462 290 E N -0.014 120.157 120.200 -0.048 0.000 2.110 290 E HA -0.168 4.182 4.350 0.000 0.000 0.193 290 E C 2.081 178.631 176.600 -0.083 0.000 0.988 290 E CA 1.286 57.642 56.400 -0.074 0.000 0.804 290 E CB -0.286 29.385 29.700 -0.049 0.000 0.745 290 E HN 0.479 nan 8.360 nan 0.000 0.458 291 L N 0.567 121.763 121.223 -0.045 0.000 1.994 291 L HA -0.174 4.166 4.340 0.000 0.000 0.208 291 L C 1.916 178.701 176.870 -0.141 0.000 1.071 291 L CA 2.218 57.004 54.840 -0.091 0.000 0.745 291 L CB -0.687 41.323 42.059 -0.082 0.000 0.892 291 L HN 0.192 nan 8.230 nan 0.000 0.431 292 H N -2.051 116.961 119.070 -0.098 0.000 2.470 292 H HA 0.010 4.566 4.556 0.000 0.000 0.289 292 H C 2.108 177.407 175.328 -0.049 0.000 1.033 292 H CA 1.493 57.516 56.048 -0.042 0.000 1.331 292 H CB -0.202 29.560 29.762 -0.001 0.000 1.414 292 H HN 0.406 nan 8.280 nan 0.000 0.545 293 C N -0.235 119.012 119.300 -0.090 0.000 2.684 293 C HA -0.000 4.460 4.460 0.000 0.000 0.283 293 C C 2.190 176.947 174.990 -0.388 0.000 1.346 293 C CA 0.312 59.091 59.018 -0.399 0.000 1.707 293 C CB -0.071 27.114 27.740 -0.925 0.000 2.137 293 C HN 0.575 nan 8.230 nan 0.000 0.544 294 D N 1.046 121.251 120.400 -0.326 0.000 2.183 294 D HA -0.066 4.574 4.640 0.000 0.000 0.203 294 D C 1.934 177.989 176.300 -0.409 0.000 0.969 294 D CA 1.240 55.074 54.000 -0.276 0.000 0.842 294 D CB -0.200 40.517 40.800 -0.137 0.000 0.957 294 D HN 0.332 nan 8.370 nan 0.000 0.484 295 K N -0.011 120.186 120.400 -0.338 0.000 2.214 295 K HA 0.242 4.562 4.320 0.000 0.000 0.201 295 K C 2.115 178.557 176.600 -0.263 0.000 1.049 295 K CA 0.205 56.349 56.287 -0.239 0.000 0.978 295 K CB -0.176 32.250 32.500 -0.125 0.000 0.842 295 K HN 0.084 nan 8.250 nan 0.000 0.474 296 L N -0.060 121.016 121.223 -0.246 0.000 2.416 296 L HA 0.102 4.442 4.340 0.000 0.000 0.216 296 L C -0.317 176.632 176.870 0.132 0.000 1.098 296 L CA 0.090 54.905 54.840 -0.042 0.000 0.840 296 L CB -0.277 41.721 42.059 -0.102 0.000 0.981 296 L HN 0.413 nan 8.230 nan 0.000 0.462 297 H N -0.730 118.444 119.070 0.173 0.000 2.770 297 H HA -0.106 4.450 4.556 0.000 0.000 0.309 297 H C -0.110 175.386 175.328 0.280 0.000 1.206 297 H CA 0.078 56.280 56.048 0.256 0.000 1.147 297 H CB -2.119 27.772 29.762 0.215 0.000 1.422 297 H HN 0.055 nan 8.280 nan 0.000 0.420 298 V N 1.327 121.366 119.914 0.208 0.000 2.555 298 V HA -0.014 4.106 4.120 0.000 0.000 0.286 298 V C 1.300 177.392 176.094 -0.004 0.000 1.044 298 V CA -0.138 62.134 62.300 -0.046 0.000 1.026 298 V CB 1.610 33.315 31.823 -0.197 0.000 0.981 298 V HN 0.345 nan 8.190 nan 0.000 0.480 299 D N 7.694 128.062 120.400 -0.053 0.000 2.458 299 D HA 0.051 4.691 4.640 0.000 0.000 0.243 299 D C -1.335 174.657 176.300 -0.513 0.000 1.146 299 D CA -1.241 52.621 54.000 -0.230 0.000 0.877 299 D CB 1.936 42.657 40.800 -0.130 0.000 1.176 299 D HN 0.302 nan 8.370 nan 0.000 0.461 300 P HA -0.147 nan 4.420 nan 0.000 0.222 300 P C 0.994 177.953 177.300 -0.568 0.000 1.147 300 P CA 0.750 63.275 63.100 -0.959 0.000 0.790 300 P CB 0.375 31.866 31.700 -0.350 0.000 0.780 301 E N 1.564 121.576 120.200 -0.313 0.000 2.160 301 E HA -0.211 4.139 4.350 0.000 0.000 0.195 301 E C 1.522 178.054 176.600 -0.113 0.000 0.991 301 E CA 1.710 58.019 56.400 -0.152 0.000 0.810 301 E CB -1.092 28.547 29.700 -0.102 0.000 0.742 301 E HN 0.312 nan 8.360 nan 0.000 0.466 302 N N -0.922 117.685 118.700 -0.156 0.000 2.396 302 N HA -0.072 4.668 4.740 0.000 0.000 0.180 302 N C 0.937 176.508 175.510 0.101 0.000 1.028 302 N CA 0.807 53.852 53.050 -0.010 0.000 0.893 302 N CB -0.114 38.412 38.487 0.064 0.000 0.967 302 N HN 0.133 nan 8.380 nan 0.000 0.440 303 F N 1.324 121.282 119.950 0.014 0.000 2.146 303 F HA 0.015 4.542 4.527 -0.000 0.000 0.298 303 F C 2.125 177.940 175.800 0.025 0.000 1.096 303 F CA 0.730 58.723 58.000 -0.013 0.000 1.275 303 F CB -0.684 38.275 39.000 -0.068 0.000 1.008 303 F HN -0.011 nan 8.300 nan 0.000 0.480 304 R N 0.242 120.857 120.500 0.191 0.000 2.075 304 R HA -0.102 4.238 4.340 0.000 0.000 0.232 304 R C 2.258 178.617 176.300 0.098 0.000 1.126 304 R CA 1.230 57.405 56.100 0.126 0.000 0.963 304 R CB -0.818 29.526 30.300 0.073 0.000 0.858 304 R HN 0.290 nan 8.270 nan 0.000 0.435 305 L N 0.557 121.801 121.223 0.035 0.000 2.042 305 L HA -0.201 4.139 4.340 0.000 0.000 0.210 305 L C 2.436 179.351 176.870 0.074 0.000 1.076 305 L CA 0.795 55.607 54.840 -0.048 0.000 0.749 305 L CB -0.468 41.409 42.059 -0.303 0.000 0.893 305 L HN 0.182 nan 8.230 nan 0.000 0.432 306 L N 0.261 121.570 121.223 0.142 0.000 2.093 306 L HA -0.036 4.304 4.340 0.000 0.000 0.208 306 L C 2.332 179.322 176.870 0.200 0.000 1.085 306 L CA 1.992 56.951 54.840 0.198 0.000 0.755 306 L CB -1.107 41.110 42.059 0.263 0.000 0.904 306 L HN 0.122 nan 8.230 nan 0.000 0.435 307 G N -0.652 108.295 108.800 0.246 0.000 2.440 307 G HA2 -0.313 3.647 3.960 0.000 0.000 0.218 307 G HA3 -0.313 3.647 3.960 0.000 0.000 0.218 307 G C 1.454 176.425 174.900 0.119 0.000 1.154 307 G CA 0.843 46.075 45.100 0.220 0.000 0.767 307 G HN 0.443 nan 8.290 nan 0.000 0.552 308 N N 0.148 118.925 118.700 0.128 0.000 2.216 308 N HA -0.057 4.683 4.740 0.000 0.000 0.183 308 N C 2.365 177.939 175.510 0.106 0.000 1.017 308 N CA 0.776 53.898 53.050 0.121 0.000 0.861 308 N CB -0.393 38.170 38.487 0.126 0.000 0.986 308 N HN 0.169 nan 8.380 nan 0.000 0.428 309 V N 1.472 121.458 119.914 0.121 0.000 2.332 309 V HA -0.205 3.915 4.120 0.000 0.000 0.248 309 V C 2.357 178.459 176.094 0.013 0.000 1.055 309 V CA 1.195 63.553 62.300 0.097 0.000 1.038 309 V CB -0.561 31.342 31.823 0.133 0.000 0.651 309 V HN 0.234 nan 8.190 nan 0.000 0.450 310 L N 0.000 121.205 121.223 -0.030 0.000 2.046 310 L HA -0.110 4.230 4.340 0.000 0.000 0.208 310 L C 2.334 179.126 176.870 -0.131 0.000 1.077 310 L CA 1.852 56.610 54.840 -0.137 0.000 0.747 310 L CB -0.582 41.282 42.059 -0.325 0.000 0.896 310 L HN 0.121 nan 8.230 nan 0.000 0.432 311 V N -0.990 118.900 119.914 -0.041 0.000 2.343 311 V HA -0.282 3.838 4.120 0.000 0.000 0.247 311 V C 2.550 178.596 176.094 -0.080 0.000 1.051 311 V CA 1.686 63.982 62.300 -0.006 0.000 1.036 311 V CB -0.550 31.375 31.823 0.169 0.000 0.654 311 V HN 0.375 nan 8.190 nan 0.000 0.451 312 V N -0.334 119.573 119.914 -0.012 0.000 2.392 312 V HA -0.228 3.892 4.120 0.000 0.000 0.249 312 V C 2.387 178.431 176.094 -0.083 0.000 1.059 312 V CA 1.897 64.186 62.300 -0.018 0.000 1.051 312 V CB -0.433 31.404 31.823 0.023 0.000 0.658 312 V HN 0.421 nan 8.190 nan 0.000 0.455 313 V N -0.374 119.481 119.914 -0.098 0.000 2.358 313 V HA -0.217 3.903 4.120 0.000 0.000 0.246 313 V C 2.284 178.299 176.094 -0.132 0.000 1.047 313 V CA 1.763 64.020 62.300 -0.072 0.000 1.035 313 V CB -0.471 31.295 31.823 -0.095 0.000 0.658 313 V HN 0.441 nan 8.190 nan 0.000 0.452 314 L N 0.203 121.226 121.223 -0.332 0.000 2.042 314 L HA -0.192 4.148 4.340 0.000 0.000 0.210 314 L C 2.744 179.243 176.870 -0.618 0.000 1.076 314 L CA 1.643 56.185 54.840 -0.496 0.000 0.749 314 L CB -0.838 40.704 42.059 -0.862 0.000 0.893 314 L HN 0.374 nan 8.230 nan 0.000 0.432 315 A N -0.146 122.244 122.820 -0.717 0.000 1.933 315 A HA -0.245 4.075 4.320 0.000 0.000 0.218 315 A C 2.447 179.977 177.584 -0.089 0.000 1.175 315 A CA 1.710 53.564 52.037 -0.305 0.000 0.628 315 A CB -0.553 18.445 19.000 -0.004 0.000 0.814 315 A HN 0.323 nan 8.150 nan 0.000 0.444 316 R N -1.463 118.979 120.500 -0.096 0.000 2.075 316 R HA -0.125 4.215 4.340 0.000 0.000 0.232 316 R C 2.108 178.295 176.300 -0.188 0.000 1.126 316 R CA 1.472 57.511 56.100 -0.100 0.000 0.963 316 R CB -0.342 29.901 30.300 -0.094 0.000 0.858 316 R HN 0.732 nan 8.270 nan 0.000 0.435 317 H N -1.706 117.193 119.070 -0.285 0.000 2.395 317 H HA -0.074 4.482 4.556 0.000 0.000 0.299 317 H C 1.145 176.137 175.328 -0.560 0.000 1.070 317 H CA 1.346 57.108 56.048 -0.476 0.000 1.356 317 H CB 0.225 29.560 29.762 -0.712 0.000 1.401 317 H HN 0.199 nan 8.280 nan 0.000 0.524 318 F N -0.053 119.874 119.950 -0.037 0.000 2.721 318 F HA 0.205 4.732 4.527 -0.000 0.000 0.301 318 F C 1.831 177.652 175.800 0.035 0.000 1.096 318 F CA 0.511 58.511 58.000 -0.000 0.000 1.308 318 F CB 0.358 39.367 39.000 0.016 0.000 1.086 318 F HN 0.206 nan 8.300 nan 0.000 0.587 319 G N 1.859 110.749 108.800 0.149 0.000 2.596 319 G HA2 -0.438 3.522 3.960 0.000 0.000 0.295 319 G HA3 -0.438 3.522 3.960 0.000 0.000 0.295 319 G C 1.464 176.470 174.900 0.176 0.000 1.240 319 G CA 0.647 45.818 45.100 0.119 0.000 0.985 319 G HN 0.306 nan 8.290 nan 0.000 0.555 320 K N 0.944 121.418 120.400 0.122 0.000 2.360 320 K HA -0.061 4.259 4.320 0.000 0.000 0.201 320 K C 1.501 178.177 176.600 0.126 0.000 1.046 320 K CA 2.348 58.700 56.287 0.108 0.000 0.945 320 K CB -0.311 32.230 32.500 0.069 0.000 0.750 320 K HN 0.464 nan 8.250 nan 0.000 0.464 321 D N 0.430 120.931 120.400 0.169 0.000 2.312 321 D HA -0.075 4.565 4.640 0.000 0.000 0.211 321 D C -0.079 176.328 176.300 0.178 0.000 0.964 321 D CA 0.442 54.536 54.000 0.155 0.000 0.877 321 D CB -0.264 40.647 40.800 0.185 0.000 0.924 321 D HN 0.162 nan 8.370 nan 0.000 0.515 322 F N 2.633 122.623 119.950 0.067 0.000 2.626 322 F HA 0.101 4.628 4.527 -0.000 0.000 0.353 322 F C 0.762 176.583 175.800 0.035 0.000 1.230 322 F CA -0.803 57.217 58.000 0.033 0.000 1.298 322 F CB -0.727 38.315 39.000 0.071 0.000 1.670 322 F HN -0.278 nan 8.300 nan 0.000 0.633 323 T N 1.765 116.242 114.554 -0.129 0.000 2.795 323 T HA 0.122 4.472 4.350 0.000 0.000 0.314 323 T C -1.535 173.040 174.700 -0.208 0.000 1.069 323 T CA -1.240 60.791 62.100 -0.114 0.000 1.071 323 T CB 0.865 69.686 68.868 -0.077 0.000 0.988 323 T HN 0.194 nan 8.240 nan 0.000 0.543 324 P HA -0.088 nan 4.420 nan 0.000 0.216 324 P C 1.282 178.508 177.300 -0.122 0.000 1.150 324 P CA 1.110 64.150 63.100 -0.101 0.000 0.843 324 P CB 0.031 31.706 31.700 -0.042 0.000 0.787 325 E N -0.979 119.157 120.200 -0.106 0.000 2.072 325 E HA -0.134 4.216 4.350 0.000 0.000 0.191 325 E C 1.830 178.357 176.600 -0.123 0.000 0.985 325 E CA 0.688 57.033 56.400 -0.091 0.000 0.801 325 E CB -1.181 28.481 29.700 -0.062 0.000 0.750 325 E HN 0.106 nan 8.360 nan 0.000 0.452 326 L N 0.985 122.096 121.223 -0.187 0.000 2.056 326 L HA -0.186 4.154 4.340 0.000 0.000 0.207 326 L C 2.341 179.039 176.870 -0.287 0.000 1.078 326 L CA 1.903 56.624 54.840 -0.198 0.000 0.749 326 L CB -0.625 41.292 42.059 -0.237 0.000 0.901 326 L HN 0.154 nan 8.230 nan 0.000 0.433 327 Q N -0.721 118.690 119.800 -0.649 0.000 2.096 327 Q HA -0.235 4.105 4.340 0.000 0.000 0.204 327 Q C 2.120 178.078 176.000 -0.070 0.000 0.982 327 Q CA 2.062 57.568 55.803 -0.495 0.000 0.850 327 Q CB -0.251 28.251 28.738 -0.393 0.000 0.901 327 Q HN 0.612 nan 8.270 nan 0.000 0.422 328 A N 0.068 122.843 122.820 -0.076 0.000 1.908 328 A HA -0.202 4.118 4.320 0.000 0.000 0.218 328 A C 2.260 179.842 177.584 -0.003 0.000 1.181 328 A CA 1.890 53.916 52.037 -0.018 0.000 0.627 328 A CB -0.733 18.249 19.000 -0.030 0.000 0.818 328 A HN 0.473 nan 8.150 nan 0.000 0.445 329 S N -1.550 114.133 115.700 -0.028 0.000 2.368 329 S HA -0.148 4.322 4.470 0.000 0.000 0.225 329 S C 1.792 176.340 174.600 -0.086 0.000 1.030 329 S CA 1.477 59.633 58.200 -0.073 0.000 0.999 329 S CB -0.566 62.563 63.200 -0.117 0.000 0.844 329 S HN 0.658 nan 8.310 nan 0.000 0.459 330 Y N 2.207 122.517 120.300 0.017 0.000 2.352 330 Y HA -0.071 4.479 4.550 0.000 0.000 0.292 330 Y C 2.713 178.669 175.900 0.093 0.000 1.136 330 Y CA 0.857 59.016 58.100 0.098 0.000 1.227 330 Y CB -0.150 38.455 38.460 0.242 0.000 0.991 330 Y HN 0.223 nan 8.280 nan 0.000 0.545 331 Q N 0.313 120.224 119.800 0.184 0.000 2.119 331 Q HA -0.167 4.173 4.340 0.000 0.000 0.201 331 Q C 1.982 178.029 176.000 0.078 0.000 0.972 331 Q CA 1.176 57.059 55.803 0.134 0.000 0.847 331 Q CB -0.256 28.542 28.738 0.099 0.000 0.903 331 Q HN 0.497 nan 8.270 nan 0.000 0.433 332 K N 0.176 120.595 120.400 0.032 0.000 2.097 332 K HA -0.083 4.237 4.320 0.000 0.000 0.206 332 K C 2.213 178.808 176.600 -0.007 0.000 1.049 332 K CA 1.066 57.355 56.287 0.002 0.000 0.933 332 K CB -0.024 32.458 32.500 -0.030 0.000 0.717 332 K HN -0.009 nan 8.250 nan 0.000 0.442 333 V N 1.303 121.197 119.914 -0.034 0.000 2.261 333 V HA -0.220 3.900 4.120 0.000 0.000 0.246 333 V C 2.351 178.481 176.094 0.060 0.000 1.047 333 V CA 1.988 64.263 62.300 -0.041 0.000 1.015 333 V CB -0.444 31.284 31.823 -0.159 0.000 0.642 333 V HN 0.238 nan 8.190 nan 0.000 0.446 334 V N -1.181 118.823 119.914 0.148 0.000 2.809 334 V HA 0.009 4.129 4.120 0.000 0.000 0.256 334 V C 2.360 178.527 176.094 0.121 0.000 1.080 334 V CA 1.576 64.008 62.300 0.221 0.000 1.102 334 V CB -1.119 30.865 31.823 0.268 0.000 0.705 334 V HN 0.370 nan 8.190 nan 0.000 0.475 335 A N 1.459 124.329 122.820 0.083 0.000 1.929 335 A HA 0.146 4.466 4.320 0.000 0.000 0.216 335 A C 2.345 179.943 177.584 0.023 0.000 1.176 335 A CA 1.619 53.692 52.037 0.059 0.000 0.628 335 A CB -1.304 17.729 19.000 0.054 0.000 0.816 335 A HN 0.644 nan 8.150 nan 0.000 0.444 336 G N -0.419 108.382 108.800 0.002 0.000 2.418 336 G HA2 -0.104 3.856 3.960 0.000 0.000 0.217 336 G HA3 -0.104 3.856 3.960 0.000 0.000 0.217 336 G C 1.503 176.340 174.900 -0.105 0.000 1.158 336 G CA 1.234 46.319 45.100 -0.025 0.000 0.771 336 G HN 0.292 nan 8.290 nan 0.000 0.545 337 V N 1.590 121.393 119.914 -0.186 0.000 2.295 337 V HA -0.135 3.985 4.120 0.000 0.000 0.246 337 V C 3.336 179.112 176.094 -0.529 0.000 1.049 337 V CA 2.048 64.014 62.300 -0.557 0.000 1.024 337 V CB -0.871 30.558 31.823 -0.655 0.000 0.648 337 V HN 0.472 nan 8.190 nan 0.000 0.447 338 A N 0.281 122.965 122.820 -0.227 0.000 1.902 338 A HA -0.288 4.032 4.320 0.000 0.000 0.217 338 A C 2.065 179.667 177.584 0.031 0.000 1.181 338 A CA 2.351 54.350 52.037 -0.063 0.000 0.623 338 A CB -0.852 18.215 19.000 0.111 0.000 0.818 338 A HN 0.611 nan 8.150 nan 0.000 0.443 339 N N 0.059 118.780 118.700 0.035 0.000 2.120 339 N HA -0.071 4.669 4.740 0.000 0.000 0.188 339 N C 1.719 177.280 175.510 0.086 0.000 1.024 339 N CA 1.830 54.960 53.050 0.134 0.000 0.852 339 N CB -0.330 38.233 38.487 0.125 0.000 1.003 339 N HN 0.360 nan 8.380 nan 0.000 0.424 340 A N 0.377 123.168 122.820 -0.049 0.000 1.930 340 A HA -0.034 4.286 4.320 0.000 0.000 0.217 340 A C 2.223 179.747 177.584 -0.099 0.000 1.175 340 A CA 0.745 52.751 52.037 -0.052 0.000 0.627 340 A CB -0.726 18.250 19.000 -0.040 0.000 0.815 340 A HN 0.395 nan 8.150 nan 0.000 0.443 341 L N -0.969 120.068 121.223 -0.309 0.000 2.201 341 L HA -0.121 4.219 4.340 0.000 0.000 0.212 341 L C 2.493 179.256 176.870 -0.178 0.000 1.105 341 L CA 1.183 55.752 54.840 -0.452 0.000 0.775 341 L CB -0.331 41.090 42.059 -1.062 0.000 0.913 341 L HN 0.463 nan 8.230 nan 0.000 0.440 342 A N -2.317 120.533 122.820 0.050 0.000 2.275 342 A HA -0.128 4.192 4.320 0.000 0.000 0.212 342 A C 1.642 179.017 177.584 -0.348 0.000 1.201 342 A CA 0.118 52.241 52.037 0.142 0.000 0.843 342 A CB -0.548 18.598 19.000 0.244 0.000 0.873 342 A HN 0.452 nan 8.150 nan 0.000 0.492 343 H N 1.269 120.142 119.070 -0.329 0.000 2.353 343 H HA -0.122 4.434 4.556 0.000 0.000 0.298 343 H C 1.673 176.847 175.328 -0.257 0.000 1.103 343 H CA 2.167 58.029 56.048 -0.310 0.000 1.293 343 H CB 0.195 29.900 29.762 -0.096 0.000 1.372 343 H HN 0.268 nan 8.280 nan 0.000 0.501 344 K N -0.128 120.110 120.400 -0.270 0.000 2.360 344 K HA -0.155 4.165 4.320 0.000 0.000 0.201 344 K C 1.616 178.033 176.600 -0.304 0.000 1.046 344 K CA 1.015 57.126 56.287 -0.293 0.000 0.945 344 K CB -0.257 32.082 32.500 -0.268 0.000 0.750 344 K HN 0.565 nan 8.250 nan 0.000 0.464 345 Y N -0.047 120.140 120.300 -0.188 0.000 2.519 345 Y HA -0.054 4.496 4.550 -0.000 0.000 0.287 345 Y C 1.216 177.124 175.900 0.013 0.000 1.128 345 Y CA -0.125 57.928 58.100 -0.078 0.000 1.282 345 Y CB 0.125 38.562 38.460 -0.039 0.000 1.027 345 Y HN 0.064 nan 8.280 nan 0.000 0.551 346 H N 0.000 119.066 119.070 -0.007 0.000 2.539 346 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 346 H CA 0.000 56.012 56.048 -0.060 0.000 1.023 346 H CB 0.000 29.689 29.762 -0.122 0.000 1.292 346 H HN 0.000 nan 8.280 nan 0.000 0.496