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 1jie_1_B DATA FIRST_RESID 201 DATA SEQUENCE MVKFLGAVPV LTAVDVPANV SFWVDTLGFE KDFGDRDFAG VRRGDIRLHI DATA SEQUENCE SRTEHQIVAD NTSAWIEVTD PDALHEEWAR AVSTDYADTS GPAMTPVGES DATA SEQUENCE PAGREFAVRD PAGNCVHFTA GE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 201 M C 0.000 176.320 176.300 0.033 0.000 1.140 201 M CA 0.000 55.320 55.300 0.034 0.000 0.988 201 M CB 0.000 32.630 32.600 0.050 0.000 1.302 202 V N 2.258 122.200 119.914 0.047 0.000 2.521 202 V HA 0.363 4.561 4.120 0.130 0.000 0.286 202 V C -0.163 175.975 176.094 0.072 0.000 1.034 202 V CA 0.086 62.392 62.300 0.009 0.000 1.045 202 V CB 0.427 32.234 31.823 -0.027 0.000 0.974 202 V HN 0.553 nan 8.190 nan 0.000 0.480 203 K N 4.352 124.753 120.400 0.002 0.000 2.185 203 K HA 0.547 4.945 4.320 0.130 0.000 0.269 203 K C -0.914 175.698 176.600 0.018 0.000 0.987 203 K CA -0.326 56.010 56.287 0.082 0.000 0.865 203 K CB 0.845 33.366 32.500 0.034 0.000 1.090 203 K HN 0.378 nan 8.250 nan 0.000 0.450 204 F N 4.195 124.149 119.950 0.006 0.000 2.391 204 F HA 0.262 4.866 4.527 0.129 0.000 0.359 204 F C 1.148 176.954 175.800 0.010 0.000 1.122 204 F CA -0.500 57.505 58.000 0.008 0.000 1.120 204 F CB 0.507 39.510 39.000 0.005 0.000 1.142 204 F HN 0.358 nan 8.300 nan 0.000 0.483 205 L N 2.277 123.553 121.223 0.088 0.000 2.298 205 L HA 0.392 4.810 4.340 0.130 0.000 0.209 205 L C 1.079 177.992 176.870 0.071 0.000 1.084 205 L CA 0.343 55.223 54.840 0.067 0.000 0.816 205 L CB -0.037 42.037 42.059 0.025 0.000 0.967 205 L HN 0.748 nan 8.230 nan 0.000 0.460 206 G N -0.800 108.046 108.800 0.076 0.000 2.489 206 G HA2 0.600 4.638 3.960 0.130 0.000 0.291 206 G HA3 0.600 4.638 3.960 0.130 0.000 0.291 206 G C -2.142 172.796 174.900 0.062 0.000 1.487 206 G CA 0.075 45.213 45.100 0.064 0.000 0.795 206 G HN 0.033 nan 8.290 nan 0.000 0.513 207 A N -0.438 122.410 122.820 0.047 0.000 2.414 207 A HA 0.846 5.244 4.320 0.130 0.000 0.306 207 A C -1.061 176.521 177.584 -0.004 0.000 1.054 207 A CA -0.695 51.364 52.037 0.036 0.000 0.724 207 A CB 2.190 21.219 19.000 0.048 0.000 1.267 207 A HN 1.548 nan 8.150 nan 0.000 0.418 208 V N 3.634 123.522 119.914 -0.043 0.000 2.349 208 V HA 0.387 4.585 4.120 0.130 0.000 0.284 208 V C -2.296 173.723 176.094 -0.124 0.000 1.014 208 V CA -1.259 60.956 62.300 -0.143 0.000 0.826 208 V CB 1.114 32.742 31.823 -0.325 0.000 1.009 208 V HN 0.859 nan 8.190 nan 0.000 0.431 209 P HA 0.281 nan 4.420 nan 0.000 0.272 209 P C -0.794 176.448 177.300 -0.096 0.000 1.223 209 P CA -0.193 62.866 63.100 -0.069 0.000 0.784 209 P CB 0.777 32.432 31.700 -0.074 0.000 0.923 210 V N 3.516 123.409 119.914 -0.036 0.000 2.326 210 V HA 0.231 4.429 4.120 0.130 0.000 0.281 210 V C 0.318 176.374 176.094 -0.064 0.000 1.015 210 V CA -0.551 61.736 62.300 -0.022 0.000 0.823 210 V CB 0.666 32.541 31.823 0.087 0.000 1.009 210 V HN 0.382 nan 8.190 nan 0.000 0.436 211 L N 4.502 125.639 121.223 -0.144 0.000 2.436 211 L HA 0.589 5.007 4.340 0.130 0.000 0.265 211 L C 0.736 177.550 176.870 -0.093 0.000 1.168 211 L CA -0.086 54.675 54.840 -0.132 0.000 0.815 211 L CB 1.316 43.240 42.059 -0.224 0.000 1.109 211 L HN 0.729 nan 8.230 nan 0.000 0.462 212 T N -0.873 113.654 114.554 -0.046 0.000 2.908 212 T HA 0.853 5.281 4.350 0.130 0.000 0.290 212 T C -0.611 174.075 174.700 -0.022 0.000 1.034 212 T CA -0.831 61.254 62.100 -0.025 0.000 1.010 212 T CB 2.315 71.192 68.868 0.014 0.000 1.068 212 T HN 0.804 nan 8.240 nan 0.000 0.481 213 A N 1.273 124.081 122.820 -0.020 0.000 2.566 213 A HA 0.660 5.058 4.320 0.130 0.000 0.297 213 A C 0.889 178.465 177.584 -0.014 0.000 1.059 213 A CA -0.353 51.673 52.037 -0.018 0.000 0.691 213 A CB 1.189 20.175 19.000 -0.023 0.000 1.282 213 A HN 1.643 nan 8.150 nan 0.000 0.401 214 V N -1.581 118.323 119.914 -0.017 0.000 2.591 214 V HA 0.103 4.301 4.120 0.130 0.000 0.249 214 V C 0.487 176.570 176.094 -0.019 0.000 1.053 214 V CA 2.089 64.376 62.300 -0.021 0.000 1.068 214 V CB -0.250 31.557 31.823 -0.027 0.000 0.689 214 V HN 0.732 nan 8.190 nan 0.000 0.462 215 D N 0.047 120.436 120.400 -0.019 0.000 2.479 215 D HA 0.337 5.055 4.640 0.130 0.000 0.247 215 D C 0.969 177.263 176.300 -0.010 0.000 1.119 215 D CA -0.079 53.912 54.000 -0.014 0.000 0.922 215 D CB 1.380 42.170 40.800 -0.017 0.000 1.014 215 D HN 0.069 nan 8.370 nan 0.000 0.510 216 V N 4.878 124.785 119.914 -0.011 0.000 2.261 216 V HA -0.143 4.056 4.120 0.130 0.000 0.246 216 V C -0.717 175.373 176.094 -0.007 0.000 1.047 216 V CA 1.511 63.800 62.300 -0.020 0.000 1.015 216 V CB -1.171 30.636 31.823 -0.027 0.000 0.642 216 V HN 0.456 nan 8.190 nan 0.000 0.446 217 P HA -0.207 nan 4.420 nan 0.000 0.216 217 P C 1.664 178.977 177.300 0.021 0.000 1.150 217 P CA 2.164 65.269 63.100 0.008 0.000 0.843 217 P CB -0.136 31.569 31.700 0.009 0.000 0.787 218 A N -0.882 121.949 122.820 0.017 0.000 1.898 218 A HA -0.210 4.188 4.320 0.130 0.000 0.216 218 A C 2.269 179.888 177.584 0.059 0.000 1.181 218 A CA 2.028 54.080 52.037 0.025 0.000 0.620 218 A CB -1.567 17.434 19.000 0.002 0.000 0.819 218 A HN 0.140 nan 8.150 nan 0.000 0.442 219 N N -0.106 118.631 118.700 0.062 0.000 2.216 219 N HA -0.103 4.715 4.740 0.130 0.000 0.183 219 N C 1.480 177.138 175.510 0.246 0.000 1.017 219 N CA 1.482 54.618 53.050 0.144 0.000 0.861 219 N CB -0.269 38.281 38.487 0.104 0.000 0.986 219 N HN 0.143 nan 8.380 nan 0.000 0.428 220 V N -0.302 119.684 119.914 0.119 0.000 2.332 220 V HA -0.202 3.996 4.120 0.130 0.000 0.248 220 V C 2.405 178.578 176.094 0.131 0.000 1.055 220 V CA 1.911 64.273 62.300 0.104 0.000 1.038 220 V CB -0.904 30.924 31.823 0.009 0.000 0.651 220 V HN 0.391 nan 8.190 nan 0.000 0.450 221 S N -0.714 115.044 115.700 0.097 0.000 2.382 221 S HA -0.225 4.323 4.470 0.130 0.000 0.228 221 S C 1.881 176.518 174.600 0.062 0.000 1.027 221 S CA 1.873 60.112 58.200 0.066 0.000 0.991 221 S CB -0.462 62.766 63.200 0.046 0.000 0.823 221 S HN 0.575 nan 8.310 nan 0.000 0.469 222 F N 0.795 120.706 119.950 -0.066 0.000 2.065 222 F HA -0.125 4.477 4.527 0.126 0.000 0.298 222 F C 1.679 177.304 175.800 -0.291 0.000 1.112 222 F CA 1.950 59.825 58.000 -0.208 0.000 1.212 222 F CB -0.830 37.997 39.000 -0.289 0.000 0.975 222 F HN 0.320 nan 8.300 nan 0.000 0.476 223 W N -0.116 121.060 121.300 -0.207 0.000 2.355 223 W HA -0.157 4.573 4.660 0.118 0.000 0.309 223 W C 2.462 178.848 176.519 -0.222 0.000 1.206 223 W CA 1.877 58.992 57.345 -0.384 0.000 1.284 223 W CB -1.059 28.200 29.460 -0.336 0.000 1.145 223 W HN -0.166 nan 8.180 nan 0.000 0.502 224 V N 0.142 120.117 119.914 0.101 0.000 2.256 224 V HA -0.238 3.960 4.120 0.130 0.000 0.240 224 V C 1.730 177.822 176.094 -0.004 0.000 1.036 224 V CA 2.174 64.533 62.300 0.099 0.000 1.008 224 V CB -0.816 31.058 31.823 0.084 0.000 0.648 224 V HN 0.059 nan 8.190 nan 0.000 0.453 225 D N -0.733 119.633 120.400 -0.057 0.000 2.289 225 D HA -0.050 4.669 4.640 0.130 0.000 0.207 225 D C 2.055 178.258 176.300 -0.162 0.000 0.966 225 D CA 1.276 55.231 54.000 -0.076 0.000 0.868 225 D CB 0.195 40.967 40.800 -0.046 0.000 0.943 225 D HN 0.396 nan 8.370 nan 0.000 0.514 226 T N 0.409 114.767 114.554 -0.327 0.000 3.021 226 T HA 0.166 4.595 4.350 0.130 0.000 0.245 226 T C 1.873 176.208 174.700 -0.608 0.000 1.028 226 T CA 0.073 61.892 62.100 -0.468 0.000 1.139 226 T CB 0.422 68.889 68.868 -0.668 0.000 0.884 226 T HN 0.035 nan 8.240 nan 0.000 0.457 227 L N 0.805 121.544 121.223 -0.806 0.000 2.611 227 L HA 0.306 4.724 4.340 0.130 0.000 0.229 227 L C 1.636 178.464 176.870 -0.070 0.000 1.137 227 L CA 0.176 54.507 54.840 -0.850 0.000 0.901 227 L CB -0.264 41.029 42.059 -1.276 0.000 1.098 227 L HN 0.520 nan 8.230 nan 0.000 0.456 228 G N 0.022 108.831 108.800 0.016 0.000 2.147 228 G HA2 -0.303 3.735 3.960 0.130 0.000 0.244 228 G HA3 -0.303 3.735 3.960 0.130 0.000 0.244 228 G C 0.053 175.087 174.900 0.223 0.000 1.005 228 G CA -0.201 44.982 45.100 0.137 0.000 0.713 228 G HN 0.143 nan 8.290 nan 0.000 0.515 229 F N 0.901 120.893 119.950 0.070 0.000 2.378 229 F HA 0.510 5.110 4.527 0.120 0.000 0.319 229 F C 1.162 177.003 175.800 0.070 0.000 1.155 229 F CA -0.816 57.255 58.000 0.119 0.000 1.157 229 F CB 0.614 39.727 39.000 0.188 0.000 1.252 229 F HN 0.091 nan 8.300 nan 0.000 0.550 230 E N 0.816 121.127 120.200 0.184 0.000 2.231 230 E HA 0.178 4.606 4.350 0.130 0.000 0.277 230 E C -0.719 175.953 176.600 0.119 0.000 0.999 230 E CA -0.882 55.589 56.400 0.119 0.000 0.827 230 E CB 1.761 31.504 29.700 0.072 0.000 1.101 230 E HN 0.342 nan 8.360 nan 0.000 0.393 231 K N 2.398 122.844 120.400 0.077 0.000 2.258 231 K HA 0.040 4.438 4.320 0.130 0.000 0.284 231 K C -0.210 176.411 176.600 0.035 0.000 1.051 231 K CA -0.272 56.033 56.287 0.031 0.000 0.923 231 K CB 0.732 33.241 32.500 0.014 0.000 1.046 231 K HN 0.360 nan 8.250 nan 0.000 0.474 232 D N 3.493 123.894 120.400 0.002 0.000 2.269 232 D HA 0.086 4.804 4.640 0.130 0.000 0.220 232 D C 0.083 176.522 176.300 0.232 0.000 0.962 232 D CA 0.979 55.060 54.000 0.135 0.000 0.884 232 D CB 0.161 41.113 40.800 0.253 0.000 1.023 232 D HN 0.502 nan 8.370 nan 0.000 0.484 233 F N -2.195 117.794 119.950 0.065 0.000 2.779 233 F HA 0.683 5.288 4.527 0.130 0.000 0.316 233 F C -0.465 175.366 175.800 0.052 0.000 1.164 233 F CA -1.091 56.943 58.000 0.056 0.000 0.924 233 F CB 1.430 40.466 39.000 0.059 0.000 1.348 233 F HN -0.047 nan 8.300 nan 0.000 0.467 234 G N 0.686 109.600 108.800 0.190 0.000 2.378 234 G HA2 0.445 4.483 3.960 0.130 0.000 0.302 234 G HA3 0.445 4.483 3.960 0.130 0.000 0.302 234 G C -2.453 172.515 174.900 0.113 0.000 1.669 234 G CA -0.255 44.895 45.100 0.083 0.000 0.920 234 G HN 1.138 nan 8.290 nan 0.000 0.697 235 D N -0.316 120.157 120.400 0.122 0.000 3.035 235 D HA 0.439 5.157 4.640 0.130 0.000 0.248 235 D C 1.289 177.626 176.300 0.063 0.000 1.260 235 D CA -0.730 53.323 54.000 0.088 0.000 1.058 235 D CB 0.615 41.473 40.800 0.096 0.000 1.262 235 D HN 0.349 nan 8.370 nan 0.000 0.633 236 R N -0.940 119.595 120.500 0.057 0.000 2.276 236 R HA 0.153 4.571 4.340 0.130 0.000 0.196 236 R C 0.338 176.669 176.300 0.051 0.000 0.961 236 R CA 0.627 56.751 56.100 0.040 0.000 1.024 236 R CB 0.146 30.464 30.300 0.030 0.000 0.940 236 R HN 0.357 nan 8.270 nan 0.000 0.480 237 D N -1.458 118.996 120.400 0.090 0.000 2.380 237 D HA 0.053 4.771 4.640 0.130 0.000 0.212 237 D C -0.522 175.909 176.300 0.219 0.000 1.021 237 D CA 0.709 54.783 54.000 0.124 0.000 0.884 237 D CB 0.632 41.506 40.800 0.123 0.000 1.001 237 D HN -0.023 nan 8.370 nan 0.000 0.506 238 F N -0.030 119.936 119.950 0.026 0.000 2.650 238 F HA 0.516 5.122 4.527 0.131 0.000 0.310 238 F C -1.688 174.120 175.800 0.013 0.000 1.112 238 F CA -0.814 57.205 58.000 0.031 0.000 0.986 238 F CB 1.526 40.566 39.000 0.067 0.000 1.285 238 F HN -0.156 nan 8.300 nan 0.000 0.440 239 A N 2.325 124.890 122.820 -0.425 0.000 2.609 239 A HA 0.901 5.300 4.320 0.130 0.000 0.291 239 A C -1.330 175.752 177.584 -0.837 0.000 1.096 239 A CA -0.315 51.426 52.037 -0.494 0.000 0.684 239 A CB 1.605 20.413 19.000 -0.321 0.000 1.282 239 A HN 1.408 nan 8.150 nan 0.000 0.412 240 G N -0.470 107.599 108.800 -1.218 0.000 2.638 240 G HA2 0.749 4.787 3.960 0.130 0.000 0.302 240 G HA3 0.749 4.787 3.960 0.130 0.000 0.302 240 G C -0.648 174.019 174.900 -0.388 0.000 1.365 240 G CA 0.072 44.761 45.100 -0.686 0.000 0.987 240 G HN 1.945 nan 8.290 nan 0.000 0.495 241 V N -0.426 119.400 119.914 -0.147 0.000 3.113 241 V HA 1.019 5.217 4.120 0.130 0.000 0.316 241 V C -0.405 175.784 176.094 0.159 0.000 1.125 241 V CA -1.363 60.945 62.300 0.013 0.000 1.026 241 V CB 1.832 33.677 31.823 0.037 0.000 1.080 241 V HN 1.265 nan 8.190 nan 0.000 0.444 242 R N 1.046 121.700 120.500 0.256 0.000 2.710 242 R HA 0.829 5.247 4.340 0.130 0.000 0.270 242 R C -1.179 175.148 176.300 0.045 0.000 1.021 242 R CA -1.013 55.208 56.100 0.202 0.000 0.889 242 R CB 2.108 32.479 30.300 0.119 0.000 1.243 242 R HN 0.908 nan 8.270 nan 0.000 0.464 243 R N 1.353 121.779 120.500 -0.124 0.000 2.508 243 R HA 0.426 4.844 4.340 0.130 0.000 0.283 243 R C -0.181 176.033 176.300 -0.144 0.000 1.120 243 R CA 0.483 56.379 56.100 -0.341 0.000 0.958 243 R CB 1.635 31.319 30.300 -1.028 0.000 1.215 243 R HN 1.093 nan 8.270 nan 0.000 0.427 244 G N 3.266 112.017 108.800 -0.081 0.000 2.550 244 G HA2 -0.341 3.697 3.960 0.130 0.000 0.277 244 G HA3 -0.341 3.697 3.960 0.130 0.000 0.277 244 G C 0.087 174.990 174.900 0.005 0.000 1.190 244 G CA 0.441 45.524 45.100 -0.029 0.000 0.971 244 G HN 0.664 nan 8.290 nan 0.000 0.559 245 D N 0.757 121.171 120.400 0.023 0.000 2.349 245 D HA 0.238 4.956 4.640 0.130 0.000 0.224 245 D C 1.252 177.582 176.300 0.051 0.000 1.029 245 D CA 1.105 55.127 54.000 0.037 0.000 0.879 245 D CB -0.146 40.678 40.800 0.039 0.000 0.906 245 D HN 0.706 nan 8.370 nan 0.000 0.528 246 I N -2.735 117.872 120.570 0.062 0.000 2.863 246 I HA 0.564 4.812 4.170 0.130 0.000 0.311 246 I C -0.299 175.878 176.117 0.099 0.000 1.026 246 I CA -0.989 60.361 61.300 0.083 0.000 1.077 246 I CB 1.975 40.045 38.000 0.117 0.000 1.262 246 I HN -0.398 nan 8.210 nan 0.000 0.461 247 R N 3.288 123.833 120.500 0.075 0.000 2.867 247 R HA 0.840 5.258 4.340 0.130 0.000 0.268 247 R C -1.589 174.696 176.300 -0.026 0.000 1.014 247 R CA -1.006 55.134 56.100 0.066 0.000 0.946 247 R CB 2.173 32.506 30.300 0.056 0.000 1.208 247 R HN 0.561 nan 8.270 nan 0.000 0.477 248 L N 1.470 122.648 121.223 -0.074 0.000 2.408 248 L HA 0.500 4.918 4.340 0.130 0.000 0.268 248 L C -0.762 176.003 176.870 -0.174 0.000 0.986 248 L CA -1.168 53.539 54.840 -0.221 0.000 0.820 248 L CB 1.933 43.751 42.059 -0.402 0.000 1.303 248 L HN 0.435 nan 8.230 nan 0.000 0.411 249 H N 2.877 121.820 119.070 -0.212 0.000 2.483 249 H HA 0.616 5.252 4.556 0.134 0.000 0.338 249 H C -0.636 174.406 175.328 -0.476 0.000 1.152 249 H CA -0.606 55.229 56.048 -0.355 0.000 1.264 249 H CB 2.055 31.680 29.762 -0.229 0.000 1.510 249 H HN 0.369 nan 8.280 nan 0.000 0.530 250 I N 1.214 121.465 120.570 -0.530 0.000 2.468 250 I HA 0.146 4.394 4.170 0.130 0.000 0.285 250 I C -0.123 175.672 176.117 -0.537 0.000 1.039 250 I CA -0.357 60.686 61.300 -0.427 0.000 1.074 250 I CB 1.634 39.435 38.000 -0.331 0.000 1.228 250 I HN 0.298 nan 8.210 nan 0.000 0.436 251 S N 6.003 121.518 115.700 -0.309 0.000 2.472 251 S HA 0.499 5.047 4.470 0.130 0.000 0.303 251 S C -0.267 174.334 174.600 0.002 0.000 1.099 251 S CA -0.684 57.456 58.200 -0.100 0.000 1.077 251 S CB 1.342 64.615 63.200 0.121 0.000 1.031 251 S HN 0.632 nan 8.310 nan 0.000 0.487 252 R N 2.061 122.595 120.500 0.057 0.000 2.590 252 R HA 0.342 4.760 4.340 0.130 0.000 0.274 252 R C -0.220 176.106 176.300 0.043 0.000 1.061 252 R CA 0.259 56.381 56.100 0.036 0.000 1.081 252 R CB 0.538 30.865 30.300 0.044 0.000 0.984 252 R HN 0.608 nan 8.270 nan 0.000 0.448 253 T N 1.033 115.600 114.554 0.022 0.000 2.906 253 T HA 0.225 4.653 4.350 0.130 0.000 0.295 253 T C 0.133 174.812 174.700 -0.034 0.000 1.075 253 T CA -0.783 61.335 62.100 0.030 0.000 1.005 253 T CB 1.506 70.412 68.868 0.065 0.000 1.136 253 T HN 0.720 nan 8.240 nan 0.000 0.498 254 E N 1.375 121.500 120.200 -0.125 0.000 2.474 254 E HA 0.070 4.498 4.350 0.130 0.000 0.195 254 E C -0.129 176.202 176.600 -0.449 0.000 1.039 254 E CA 0.195 56.410 56.400 -0.308 0.000 0.881 254 E CB 0.207 29.638 29.700 -0.449 0.000 0.970 254 E HN 0.579 nan 8.360 nan 0.000 0.486 255 H N 1.068 120.142 119.070 0.008 0.000 2.587 255 H HA 0.153 4.787 4.556 0.130 0.000 0.325 255 H C 0.668 175.997 175.328 0.001 0.000 1.012 255 H CA -0.417 55.634 56.048 0.005 0.000 1.213 255 H CB 2.139 31.906 29.762 0.008 0.000 1.431 255 H HN -0.053 nan 8.280 nan 0.000 0.492 256 Q N 3.056 122.904 119.800 0.080 0.000 2.234 256 Q HA -0.106 4.312 4.340 0.130 0.000 0.206 256 Q C 1.721 177.751 176.000 0.050 0.000 0.980 256 Q CA 1.211 57.039 55.803 0.043 0.000 0.869 256 Q CB -0.189 28.560 28.738 0.017 0.000 0.912 256 Q HN 0.795 nan 8.270 nan 0.000 0.436 257 I N -1.143 119.470 120.570 0.072 0.000 2.493 257 I HA -0.190 4.058 4.170 0.130 0.000 0.254 257 I C 1.385 177.527 176.117 0.042 0.000 1.160 257 I CA 0.459 61.786 61.300 0.045 0.000 1.445 257 I CB 0.142 38.163 38.000 0.036 0.000 1.086 257 I HN 0.075 nan 8.210 nan 0.000 0.433 258 V N 1.280 121.233 119.914 0.065 0.000 2.270 258 V HA -0.274 3.924 4.120 0.130 0.000 0.245 258 V C 2.750 178.869 176.094 0.042 0.000 1.043 258 V CA 1.924 64.257 62.300 0.055 0.000 1.014 258 V CB -1.206 30.667 31.823 0.083 0.000 0.645 258 V HN 0.558 nan 8.190 nan 0.000 0.447 259 A N -0.290 122.552 122.820 0.037 0.000 1.940 259 A HA -0.255 4.143 4.320 0.130 0.000 0.219 259 A C 1.863 179.455 177.584 0.013 0.000 1.176 259 A CA 1.998 54.046 52.037 0.018 0.000 0.631 259 A CB -0.603 18.400 19.000 0.006 0.000 0.814 259 A HN 0.546 nan 8.150 nan 0.000 0.446 260 D N -0.285 120.123 120.400 0.013 0.000 2.378 260 D HA -0.014 4.704 4.640 0.130 0.000 0.227 260 D C 0.615 176.929 176.300 0.023 0.000 1.012 260 D CA 0.447 54.452 54.000 0.008 0.000 0.905 260 D CB -0.107 40.694 40.800 0.002 0.000 0.895 260 D HN 0.466 nan 8.370 nan 0.000 0.532 261 N N -0.457 118.261 118.700 0.031 0.000 2.160 261 N HA 0.019 4.837 4.740 0.130 0.000 0.226 261 N C -0.373 175.168 175.510 0.051 0.000 1.256 261 N CA 0.052 53.128 53.050 0.043 0.000 0.890 261 N CB 1.381 39.890 38.487 0.038 0.000 1.116 261 N HN -0.077 nan 8.380 nan 0.000 0.517 262 T N 1.075 115.655 114.554 0.043 0.000 2.845 262 T HA 0.427 4.855 4.350 0.130 0.000 0.288 262 T C 0.376 175.104 174.700 0.047 0.000 0.980 262 T CA -0.161 61.965 62.100 0.043 0.000 1.071 262 T CB 1.449 70.332 68.868 0.025 0.000 0.941 262 T HN 0.165 nan 8.240 nan 0.000 0.487 263 S N 0.920 116.659 115.700 0.064 0.000 2.671 263 S HA 0.931 5.479 4.470 0.130 0.000 0.277 263 S C -1.322 173.320 174.600 0.071 0.000 1.165 263 S CA -0.960 57.275 58.200 0.058 0.000 0.822 263 S CB 1.862 65.131 63.200 0.114 0.000 1.150 263 S HN 1.104 nan 8.310 nan 0.000 0.479 264 A N 0.088 122.915 122.820 0.011 0.000 2.608 264 A HA 0.674 5.072 4.320 0.130 0.000 0.292 264 A C -2.123 175.427 177.584 -0.056 0.000 1.066 264 A CA -0.697 51.377 52.037 0.062 0.000 0.676 264 A CB 0.909 19.883 19.000 -0.045 0.000 1.277 264 A HN 0.771 nan 8.150 nan 0.000 0.413 265 W N 1.564 122.814 121.300 -0.083 0.000 2.529 265 W HA 0.615 5.315 4.660 0.067 0.000 0.321 265 W C -1.041 175.400 176.519 -0.129 0.000 1.047 265 W CA -0.368 56.912 57.345 -0.108 0.000 1.216 265 W CB 1.789 31.187 29.460 -0.103 0.000 1.357 265 W HN 0.483 nan 8.180 nan 0.000 0.489 266 I N 2.861 123.388 120.570 -0.072 0.000 2.433 266 I HA 0.153 4.401 4.170 0.130 0.000 0.292 266 I C -0.372 175.815 176.117 0.116 0.000 1.001 266 I CA -0.875 60.428 61.300 0.004 0.000 1.119 266 I CB 2.129 40.074 38.000 -0.093 0.000 1.289 266 I HN 0.272 nan 8.210 nan 0.000 0.438 267 E N 5.571 125.858 120.200 0.146 0.000 2.200 267 E HA 0.451 4.879 4.350 0.130 0.000 0.283 267 E C -0.682 176.015 176.600 0.163 0.000 1.015 267 E CA -0.528 55.964 56.400 0.152 0.000 0.819 267 E CB 1.888 31.657 29.700 0.115 0.000 1.081 267 E HN 0.420 nan 8.360 nan 0.000 0.397 268 V N -0.399 119.620 119.914 0.175 0.000 3.074 268 V HA 0.436 4.634 4.120 0.130 0.000 0.314 268 V C 1.083 177.244 176.094 0.112 0.000 1.117 268 V CA -0.404 61.990 62.300 0.156 0.000 1.014 268 V CB 1.534 33.481 31.823 0.206 0.000 1.057 268 V HN 0.837 nan 8.190 nan 0.000 0.438 269 T N -2.191 112.410 114.554 0.078 0.000 2.857 269 T HA 0.010 4.438 4.350 0.130 0.000 0.266 269 T C 0.478 175.210 174.700 0.053 0.000 1.048 269 T CA 1.672 63.805 62.100 0.055 0.000 1.139 269 T CB -0.248 68.640 68.868 0.033 0.000 0.874 269 T HN 0.936 nan 8.240 nan 0.000 0.455 270 D N 1.396 121.828 120.400 0.053 0.000 2.323 270 D HA 0.293 5.011 4.640 0.130 0.000 0.242 270 D C -2.273 174.067 176.300 0.067 0.000 1.347 270 D CA -2.188 51.839 54.000 0.045 0.000 0.988 270 D CB 1.888 42.693 40.800 0.008 0.000 1.314 270 D HN -0.054 nan 8.370 nan 0.000 0.564 271 P HA -0.056 nan 4.420 nan 0.000 0.217 271 P C 0.869 178.242 177.300 0.123 0.000 1.151 271 P CA 0.725 63.988 63.100 0.272 0.000 0.828 271 P CB 0.678 32.597 31.700 0.365 0.000 0.788 272 D N 0.205 120.625 120.400 0.033 0.000 2.144 272 D HA -0.108 4.610 4.640 0.130 0.000 0.199 272 D C 1.994 178.239 176.300 -0.090 0.000 0.984 272 D CA 1.534 55.500 54.000 -0.057 0.000 0.834 272 D CB -0.186 40.586 40.800 -0.046 0.000 0.955 272 D HN 0.131 nan 8.370 nan 0.000 0.465 273 A N 0.881 123.655 122.820 -0.077 0.000 1.968 273 A HA -0.101 4.297 4.320 0.130 0.000 0.217 273 A C 2.139 179.602 177.584 -0.203 0.000 1.169 273 A CA 0.626 52.596 52.037 -0.112 0.000 0.638 273 A CB -0.424 18.525 19.000 -0.085 0.000 0.812 273 A HN 0.176 nan 8.150 nan 0.000 0.446 274 L N -1.083 119.998 121.223 -0.236 0.000 2.072 274 L HA -0.113 4.305 4.340 0.130 0.000 0.205 274 L C 2.356 178.840 176.870 -0.644 0.000 1.079 274 L CA 2.208 56.752 54.840 -0.494 0.000 0.752 274 L CB -0.670 41.123 42.059 -0.443 0.000 0.906 274 L HN 0.607 nan 8.230 nan 0.000 0.436 275 H N -0.303 118.333 119.070 -0.724 0.000 2.387 275 H HA -0.227 4.404 4.556 0.124 0.000 0.299 275 H C 2.038 177.109 175.328 -0.429 0.000 1.099 275 H CA 2.039 57.564 56.048 -0.872 0.000 1.315 275 H CB 0.300 29.483 29.762 -0.966 0.000 1.380 275 H HN 0.571 nan 8.280 nan 0.000 0.513 276 E N 0.498 120.594 120.200 -0.173 0.000 2.051 276 E HA -0.195 4.233 4.350 0.130 0.000 0.192 276 E C 2.315 178.830 176.600 -0.141 0.000 0.991 276 E CA 1.420 57.756 56.400 -0.106 0.000 0.799 276 E CB -0.085 29.566 29.700 -0.083 0.000 0.748 276 E HN 0.636 nan 8.360 nan 0.000 0.449 277 E N -0.758 119.315 120.200 -0.212 0.000 2.160 277 E HA -0.204 4.224 4.350 0.130 0.000 0.195 277 E C 1.183 177.768 176.600 -0.025 0.000 0.991 277 E CA 1.361 57.656 56.400 -0.174 0.000 0.810 277 E CB -0.107 29.407 29.700 -0.310 0.000 0.742 277 E HN 0.415 nan 8.360 nan 0.000 0.466 278 W N -0.401 120.769 121.300 -0.218 0.000 3.114 278 W HA 0.425 5.169 4.660 0.139 0.000 0.279 278 W C 2.034 178.407 176.519 -0.243 0.000 1.277 278 W CA 0.062 57.270 57.345 -0.229 0.000 1.630 278 W CB -0.421 28.886 29.460 -0.256 0.000 1.087 278 W HN 0.177 nan 8.180 nan 0.000 0.637 279 A N 0.968 123.737 122.820 -0.084 0.000 2.076 279 A HA -0.201 4.197 4.320 0.130 0.000 0.220 279 A C 2.068 179.627 177.584 -0.042 0.000 1.160 279 A CA 1.431 53.396 52.037 -0.119 0.000 0.653 279 A CB -0.446 18.493 19.000 -0.103 0.000 0.801 279 A HN 0.328 nan 8.150 nan 0.000 0.455 280 R N -0.900 119.590 120.500 -0.017 0.000 2.161 280 R HA 0.200 4.618 4.340 0.130 0.000 0.213 280 R C 2.155 178.444 176.300 -0.018 0.000 1.055 280 R CA 0.916 57.008 56.100 -0.014 0.000 0.996 280 R CB -0.236 30.058 30.300 -0.009 0.000 0.901 280 R HN 0.418 nan 8.270 nan 0.000 0.456 281 A N 0.968 123.775 122.820 -0.022 0.000 2.081 281 A HA 0.172 4.570 4.320 0.130 0.000 0.214 281 A C 0.689 178.237 177.584 -0.059 0.000 1.158 281 A CA 0.347 52.350 52.037 -0.056 0.000 0.724 281 A CB 0.602 19.537 19.000 -0.108 0.000 0.826 281 A HN 0.022 nan 8.150 nan 0.000 0.463 282 V N -0.070 119.820 119.914 -0.041 0.000 2.735 282 V HA 0.422 4.620 4.120 0.130 0.000 0.310 282 V C 0.304 176.396 176.094 -0.003 0.000 1.061 282 V CA -0.691 61.600 62.300 -0.015 0.000 0.913 282 V CB 1.721 33.540 31.823 -0.007 0.000 1.005 282 V HN 0.316 nan 8.190 nan 0.000 0.428 283 S N 2.189 117.894 115.700 0.010 0.000 2.560 283 S HA 0.075 4.623 4.470 0.130 0.000 0.284 283 S C 1.113 175.743 174.600 0.051 0.000 1.327 283 S CA 0.442 58.653 58.200 0.018 0.000 1.055 283 S CB 0.838 64.041 63.200 0.005 0.000 0.868 283 S HN 1.072 nan 8.310 nan 0.000 0.506 284 T N 0.569 115.160 114.554 0.062 0.000 3.122 284 T HA 0.172 4.600 4.350 0.130 0.000 0.250 284 T C 0.068 174.840 174.700 0.121 0.000 1.067 284 T CA -0.245 61.921 62.100 0.110 0.000 0.966 284 T CB -0.236 68.697 68.868 0.109 0.000 1.002 284 T HN 0.576 nan 8.240 nan 0.000 0.542 285 D N 0.956 121.408 120.400 0.087 0.000 2.522 285 D HA 0.152 4.870 4.640 0.130 0.000 0.218 285 D C 0.637 176.995 176.300 0.097 0.000 1.149 285 D CA -0.967 53.082 54.000 0.082 0.000 0.981 285 D CB -0.229 40.593 40.800 0.037 0.000 1.041 285 D HN 0.218 nan 8.370 nan 0.000 0.518 286 Y N 3.150 123.465 120.300 0.025 0.000 2.165 286 Y HA -0.240 4.392 4.550 0.136 0.000 0.286 286 Y C 2.157 178.060 175.900 0.005 0.000 1.155 286 Y CA 2.075 60.186 58.100 0.019 0.000 1.164 286 Y CB -0.119 38.363 38.460 0.036 0.000 0.978 286 Y HN 0.440 nan 8.280 nan 0.000 0.513 287 A N -0.467 122.408 122.820 0.091 0.000 2.076 287 A HA -0.185 4.214 4.320 0.130 0.000 0.220 287 A C 0.867 178.416 177.584 -0.058 0.000 1.160 287 A CA 1.271 53.316 52.037 0.012 0.000 0.653 287 A CB -0.834 18.197 19.000 0.051 0.000 0.801 287 A HN 0.485 nan 8.150 nan 0.000 0.455 288 D N -0.359 120.006 120.400 -0.058 0.000 2.383 288 D HA 0.174 4.892 4.640 0.130 0.000 0.245 288 D C 0.726 176.957 176.300 -0.115 0.000 1.263 288 D CA 0.337 54.296 54.000 -0.068 0.000 0.936 288 D CB 0.205 40.979 40.800 -0.043 0.000 1.053 288 D HN 0.033 nan 8.370 nan 0.000 0.507 289 T N 1.414 115.898 114.554 -0.117 0.000 3.163 289 T HA -0.104 4.324 4.350 0.130 0.000 0.260 289 T C 1.841 176.472 174.700 -0.115 0.000 1.156 289 T CA 1.076 63.093 62.100 -0.139 0.000 1.072 289 T CB -0.156 68.643 68.868 -0.115 0.000 0.937 289 T HN 0.523 nan 8.240 nan 0.000 0.528 290 S N -0.321 115.323 115.700 -0.093 0.000 2.442 290 S HA 0.207 4.755 4.470 0.130 0.000 0.236 290 S C 1.160 175.702 174.600 -0.098 0.000 1.007 290 S CA 0.556 58.708 58.200 -0.080 0.000 0.965 290 S CB 0.030 63.194 63.200 -0.060 0.000 0.773 290 S HN 0.580 nan 8.310 nan 0.000 0.504 291 G N 0.373 109.099 108.800 -0.123 0.000 2.561 291 G HA2 0.554 4.592 3.960 0.130 0.000 0.310 291 G HA3 0.554 4.592 3.960 0.130 0.000 0.310 291 G C -3.471 171.310 174.900 -0.198 0.000 1.292 291 G CA -1.136 43.873 45.100 -0.152 0.000 0.811 291 G HN 0.108 nan 8.290 nan 0.000 0.482 292 P HA 0.533 nan 4.420 nan 0.000 0.271 292 P C -0.167 177.039 177.300 -0.156 0.000 1.233 292 P CA 0.346 63.256 63.100 -0.318 0.000 0.789 292 P CB 1.369 32.751 31.700 -0.530 0.000 0.951 293 A N 0.857 123.624 122.820 -0.088 0.000 2.515 293 A HA 0.744 5.142 4.320 0.130 0.000 0.292 293 A C -1.260 176.470 177.584 0.244 0.000 1.065 293 A CA -0.631 51.436 52.037 0.050 0.000 0.641 293 A CB 0.919 19.921 19.000 0.004 0.000 1.306 293 A HN 0.615 nan 8.150 nan 0.000 0.441 294 M N -0.357 119.430 119.600 0.311 0.000 2.664 294 M HA 0.789 5.347 4.480 0.130 0.000 0.279 294 M C -0.263 176.235 176.300 0.331 0.000 1.275 294 M CA -0.153 55.380 55.300 0.389 0.000 0.829 294 M CB 1.794 34.614 32.600 0.367 0.000 1.727 294 M HN 1.121 nan 8.290 nan 0.000 0.459 295 T N -1.038 113.650 114.554 0.222 0.000 2.902 295 T HA 0.737 5.165 4.350 0.130 0.000 0.280 295 T C -2.620 172.218 174.700 0.230 0.000 0.992 295 T CA -1.453 60.700 62.100 0.089 0.000 1.015 295 T CB 0.779 69.576 68.868 -0.118 0.000 1.044 295 T HN 0.588 nan 8.240 nan 0.000 0.520 296 P HA 0.270 nan 4.420 nan 0.000 0.272 296 P C -0.535 176.701 177.300 -0.106 0.000 1.240 296 P CA -0.579 62.437 63.100 -0.139 0.000 0.791 296 P CB 0.296 31.938 31.700 -0.096 0.000 0.978 297 V N 0.817 120.571 119.914 -0.267 0.000 2.488 297 V HA 0.618 4.816 4.120 0.130 0.000 0.277 297 V C 1.063 177.139 176.094 -0.029 0.000 1.046 297 V CA 0.584 62.839 62.300 -0.075 0.000 0.986 297 V CB 0.118 31.864 31.823 -0.130 0.000 0.989 297 V HN 0.938 nan 8.190 nan 0.000 0.475 298 G N 3.308 112.133 108.800 0.041 0.000 2.645 298 G HA2 0.553 4.591 3.960 0.130 0.000 0.292 298 G HA3 0.553 4.591 3.960 0.130 0.000 0.292 298 G C -1.219 173.717 174.900 0.061 0.000 1.415 298 G CA -0.661 44.458 45.100 0.032 0.000 0.785 298 G HN 0.422 nan 8.290 nan 0.000 0.483 299 E N -0.151 120.078 120.200 0.049 0.000 2.404 299 E HA 0.498 4.926 4.350 0.130 0.000 0.261 299 E C 0.490 177.133 176.600 0.072 0.000 1.074 299 E CA 0.181 56.615 56.400 0.057 0.000 0.917 299 E CB 1.437 31.160 29.700 0.040 0.000 0.965 299 E HN 0.810 nan 8.360 nan 0.000 0.433 300 S N 0.076 115.825 115.700 0.082 0.000 2.643 300 S HA 0.459 5.007 4.470 0.130 0.000 0.270 300 S C -2.371 172.272 174.600 0.072 0.000 1.166 300 S CA -1.067 57.189 58.200 0.093 0.000 0.815 300 S CB 1.294 64.582 63.200 0.147 0.000 1.139 300 S HN 0.089 nan 8.310 nan 0.000 0.472 301 P HA 0.144 nan 4.420 nan 0.000 0.220 301 P C 1.259 178.559 177.300 0.000 0.000 1.148 301 P CA 1.552 64.663 63.100 0.018 0.000 0.803 301 P CB -0.193 31.507 31.700 0.000 0.000 0.782 302 A N -1.293 121.545 122.820 0.029 0.000 2.123 302 A HA 0.488 4.886 4.320 0.130 0.000 0.214 302 A C 1.171 178.788 177.584 0.056 0.000 1.152 302 A CA 1.102 53.140 52.037 0.001 0.000 0.728 302 A CB -0.631 18.409 19.000 0.066 0.000 0.814 302 A HN 0.359 nan 8.150 nan 0.000 0.464 303 G N -1.210 107.640 108.800 0.083 0.000 2.331 303 G HA2 0.149 4.187 3.960 0.130 0.000 0.402 303 G HA3 0.149 4.187 3.960 0.130 0.000 0.402 303 G C -0.455 174.511 174.900 0.110 0.000 1.275 303 G CA -0.421 44.728 45.100 0.082 0.000 1.003 303 G HN 0.584 nan 8.290 nan 0.000 0.500 304 R N 0.839 121.399 120.500 0.101 0.000 2.489 304 R HA 0.512 4.930 4.340 0.130 0.000 0.287 304 R C 0.454 176.852 176.300 0.163 0.000 1.053 304 R CA 1.032 57.199 56.100 0.112 0.000 1.036 304 R CB 0.122 30.474 30.300 0.087 0.000 0.966 304 R HN 0.875 nan 8.270 nan 0.000 0.432 305 E N 3.170 123.485 120.200 0.192 0.000 2.432 305 E HA 0.368 4.796 4.350 0.130 0.000 0.279 305 E C -1.537 175.261 176.600 0.330 0.000 1.099 305 E CA -0.983 55.570 56.400 0.256 0.000 0.859 305 E CB 0.644 30.485 29.700 0.234 0.000 1.402 305 E HN 0.389 nan 8.360 nan 0.000 0.451 306 F N -0.581 119.471 119.950 0.170 0.000 2.650 306 F HA 0.971 5.570 4.527 0.120 0.000 0.320 306 F C -1.353 174.520 175.800 0.120 0.000 1.091 306 F CA -0.927 57.155 58.000 0.136 0.000 0.962 306 F CB 1.408 40.537 39.000 0.215 0.000 1.363 306 F HN 0.753 nan 8.300 nan 0.000 0.482 307 A N 0.931 123.753 122.820 0.004 0.000 2.454 307 A HA 0.832 5.230 4.320 0.130 0.000 0.302 307 A C -1.797 175.832 177.584 0.076 0.000 1.079 307 A CA -0.889 50.987 52.037 -0.269 0.000 0.731 307 A CB 1.689 20.266 19.000 -0.705 0.000 1.299 307 A HN 0.840 nan 8.150 nan 0.000 0.413 308 V N 1.464 121.462 119.914 0.139 0.000 2.555 308 V HA 0.557 4.755 4.120 0.130 0.000 0.302 308 V C 0.208 176.407 176.094 0.174 0.000 1.038 308 V CA -0.693 61.767 62.300 0.266 0.000 0.887 308 V CB 1.681 33.707 31.823 0.337 0.000 0.991 308 V HN 0.919 nan 8.190 nan 0.000 0.434 309 R N 3.026 123.619 120.500 0.154 0.000 2.255 309 R HA 0.405 4.823 4.340 0.130 0.000 0.326 309 R C -0.624 175.548 176.300 -0.215 0.000 0.986 309 R CA -0.557 55.534 56.100 -0.016 0.000 0.847 309 R CB 0.991 31.214 30.300 -0.128 0.000 1.111 309 R HN 0.958 nan 8.270 nan 0.000 0.452 310 D N 4.580 124.828 120.400 -0.252 0.000 2.451 310 D HA 0.198 4.916 4.640 0.130 0.000 0.259 310 D C -1.879 174.057 176.300 -0.608 0.000 1.201 310 D CA -2.075 51.510 54.000 -0.692 0.000 1.028 310 D CB 0.386 41.039 40.800 -0.244 0.000 1.095 310 D HN 0.201 nan 8.370 nan 0.000 0.539 311 P HA -0.007 nan 4.420 nan 0.000 0.220 311 P C 1.004 178.175 177.300 -0.215 0.000 1.148 311 P CA 2.125 64.988 63.100 -0.395 0.000 0.803 311 P CB -0.029 31.477 31.700 -0.323 0.000 0.782 312 A N -1.196 121.532 122.820 -0.153 0.000 2.067 312 A HA 0.332 4.730 4.320 0.130 0.000 0.217 312 A C 1.834 179.374 177.584 -0.074 0.000 1.156 312 A CA 1.444 53.433 52.037 -0.080 0.000 0.683 312 A CB -1.070 17.911 19.000 -0.032 0.000 0.808 312 A HN 0.274 nan 8.150 nan 0.000 0.455 313 G N -1.423 107.320 108.800 -0.095 0.000 2.229 313 G HA2 -0.179 3.859 3.960 0.130 0.000 0.189 313 G HA3 -0.179 3.859 3.960 0.130 0.000 0.189 313 G C -0.043 174.835 174.900 -0.036 0.000 1.000 313 G CA -0.079 44.977 45.100 -0.074 0.000 0.663 313 G HN 0.444 nan 8.290 nan 0.000 0.493 314 N N 0.092 118.787 118.700 -0.008 0.000 2.479 314 N HA 0.326 5.144 4.740 0.130 0.000 0.257 314 N C -0.261 175.270 175.510 0.034 0.000 1.232 314 N CA 0.815 53.880 53.050 0.026 0.000 0.920 314 N CB 1.752 40.271 38.487 0.053 0.000 1.105 314 N HN 0.343 nan 8.380 nan 0.000 0.444 315 C N 2.889 122.200 119.300 0.020 0.000 2.271 315 C HA 0.475 5.013 4.460 0.130 0.000 0.323 315 C C -0.362 174.561 174.990 -0.111 0.000 1.245 315 C CA -0.420 58.584 59.018 -0.023 0.000 1.548 315 C CB -0.928 26.807 27.740 -0.009 0.000 2.214 315 C HN 0.396 nan 8.230 nan 0.000 0.477 316 V N 7.711 127.554 119.914 -0.118 0.000 2.417 316 V HA 0.464 4.662 4.120 0.130 0.000 0.291 316 V C 0.026 175.772 176.094 -0.581 0.000 1.024 316 V CA -0.421 61.723 62.300 -0.259 0.000 0.861 316 V CB 1.183 33.000 31.823 -0.010 0.000 0.985 316 V HN 0.811 nan 8.190 nan 0.000 0.436 317 H N 4.235 122.768 119.070 -0.895 0.000 2.467 317 H HA 0.440 5.066 4.556 0.117 0.000 0.331 317 H C -1.321 173.469 175.328 -0.897 0.000 1.120 317 H CA -0.244 55.257 56.048 -0.911 0.000 1.270 317 H CB 1.597 30.492 29.762 -1.444 0.000 1.466 317 H HN 0.497 nan 8.280 nan 0.000 0.504 318 F N 1.493 121.226 119.950 -0.362 0.000 2.366 318 F HA 0.190 4.777 4.527 0.099 0.000 0.366 318 F C 0.292 176.046 175.800 -0.076 0.000 1.096 318 F CA -0.486 57.354 58.000 -0.268 0.000 1.060 318 F CB 1.454 40.099 39.000 -0.591 0.000 1.282 318 F HN 0.292 nan 8.300 nan 0.000 0.450 319 T N 2.293 116.958 114.554 0.185 0.000 2.855 319 T HA 0.646 5.074 4.350 0.130 0.000 0.281 319 T C 0.018 174.831 174.700 0.188 0.000 1.007 319 T CA -0.706 61.524 62.100 0.217 0.000 1.009 319 T CB 1.646 70.685 68.868 0.284 0.000 0.983 319 T HN 0.604 nan 8.240 nan 0.000 0.455 320 A N 2.292 125.209 122.820 0.162 0.000 2.520 320 A HA 0.589 4.987 4.320 0.130 0.000 0.245 320 A C 0.953 178.599 177.584 0.102 0.000 1.072 320 A CA 0.008 52.120 52.037 0.125 0.000 0.761 320 A CB -0.218 18.843 19.000 0.101 0.000 1.004 320 A HN 0.976 nan 8.150 nan 0.000 0.499 321 G N 0.880 109.734 108.800 0.090 0.000 2.782 321 G HA2 0.574 4.612 3.960 0.130 0.000 0.201 321 G HA3 0.574 4.612 3.960 0.130 0.000 0.201 321 G C -0.173 174.758 174.900 0.052 0.000 1.374 321 G CA 0.296 45.440 45.100 0.073 0.000 1.039 321 G HN 0.981 nan 8.290 nan 0.000 0.576 322 E N 0.000 120.226 120.200 0.043 0.000 2.725 322 E HA 0.000 4.428 4.350 0.130 0.000 0.291 322 E CA 0.000 56.419 56.400 0.032 0.000 0.976 322 E CB 0.000 29.715 29.700 0.025 0.000 0.812 322 E HN 0.000 nan 8.360 nan 0.000 0.440