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 2gwf_1_B DATA FIRST_RESID 197 DATA SEQUENCE NEILEWVNSL QPARVTRWGG MISTPDAVLQ AVIKRSLVES GCPASIVNEL DATA SEQUENCE IENAHERSWP QGLATLETRQ MNRRYYENYV AKRIPGKQAV VVMACENQHM DATA SEQUENCE GDDMVQEPGL VMIFAHGVEE I 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 197 N HA 0.000 nan 4.740 nan 0.000 0.220 197 N C 0.000 175.546 175.510 0.060 0.000 1.280 197 N CA 0.000 53.077 53.050 0.044 0.000 0.885 197 N CB 0.000 38.511 38.487 0.040 0.000 1.341 198 E N -0.379 119.855 120.200 0.056 0.000 2.153 198 E HA -0.021 4.329 4.350 -0.000 0.000 0.194 198 E C 1.087 177.757 176.600 0.118 0.000 0.988 198 E CA 1.264 57.705 56.400 0.069 0.000 0.811 198 E CB -0.132 29.589 29.700 0.034 0.000 0.746 198 E HN 0.549 nan 8.360 nan 0.000 0.466 199 I N 0.483 121.121 120.570 0.114 0.000 2.193 199 I HA -0.275 3.895 4.170 -0.000 0.000 0.240 199 I C 2.376 178.631 176.117 0.230 0.000 1.084 199 I CA 0.760 62.170 61.300 0.184 0.000 1.365 199 I CB -0.195 37.885 38.000 0.132 0.000 1.064 199 I HN 0.149 nan 8.210 nan 0.000 0.410 200 L N 0.493 121.800 121.223 0.141 0.000 2.042 200 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 200 L C 2.617 179.543 176.870 0.093 0.000 1.076 200 L CA 1.596 56.498 54.840 0.103 0.000 0.749 200 L CB -0.547 41.553 42.059 0.068 0.000 0.893 200 L HN 0.344 nan 8.230 nan 0.000 0.432 201 E N -0.375 119.891 120.200 0.110 0.000 2.051 201 E HA -0.298 4.052 4.350 -0.000 0.000 0.192 201 E C 2.076 178.753 176.600 0.128 0.000 0.991 201 E CA 1.688 58.147 56.400 0.098 0.000 0.799 201 E CB -0.295 29.463 29.700 0.097 0.000 0.748 201 E HN 0.455 nan 8.360 nan 0.000 0.449 202 W N 0.635 121.942 121.300 0.012 0.000 2.355 202 W HA -0.210 4.450 4.660 -0.000 0.000 0.309 202 W C 1.923 178.450 176.519 0.014 0.000 1.206 202 W CA 1.679 59.031 57.345 0.012 0.000 1.284 202 W CB -0.574 28.893 29.460 0.012 0.000 1.145 202 W HN -0.056 nan 8.180 nan 0.000 0.502 203 V N 1.868 121.700 119.914 -0.135 0.000 2.287 203 V HA -0.380 3.740 4.120 -0.000 0.000 0.248 203 V C 2.185 178.119 176.094 -0.267 0.000 1.053 203 V CA 2.380 64.477 62.300 -0.338 0.000 1.027 203 V CB -1.083 30.695 31.823 -0.075 0.000 0.646 203 V HN 0.255 nan 8.190 nan 0.000 0.447 204 N N 0.470 119.093 118.700 -0.127 0.000 2.396 204 N HA -0.100 4.640 4.740 -0.000 0.000 0.180 204 N C 2.069 177.515 175.510 -0.106 0.000 1.028 204 N CA 1.501 54.497 53.050 -0.091 0.000 0.893 204 N CB -0.207 38.260 38.487 -0.033 0.000 0.967 204 N HN 0.666 nan 8.380 nan 0.000 0.440 205 S N 0.052 115.670 115.700 -0.138 0.000 2.453 205 S HA 0.032 4.502 4.470 -0.000 0.000 0.231 205 S C 0.935 175.434 174.600 -0.169 0.000 1.005 205 S CA 0.054 58.182 58.200 -0.119 0.000 0.949 205 S CB -0.219 62.939 63.200 -0.071 0.000 0.774 205 S HN 0.120 nan 8.310 nan 0.000 0.510 206 L N 1.893 122.949 121.223 -0.279 0.000 2.399 206 L HA 0.387 4.727 4.340 -0.000 0.000 0.266 206 L C 0.289 177.061 176.870 -0.164 0.000 1.114 206 L CA -0.808 53.872 54.840 -0.265 0.000 0.804 206 L CB 0.530 42.331 42.059 -0.429 0.000 1.146 206 L HN 0.201 nan 8.230 nan 0.000 0.451 207 Q N 1.797 121.525 119.800 -0.121 0.000 2.261 207 Q HA 0.336 4.676 4.340 -0.000 0.000 0.252 207 Q C -2.287 173.666 176.000 -0.077 0.000 0.915 207 Q CA -2.036 53.718 55.803 -0.082 0.000 0.915 207 Q CB 1.058 29.760 28.738 -0.060 0.000 1.204 207 Q HN 0.250 nan 8.270 nan 0.000 0.421 208 P HA 0.053 nan 4.420 nan 0.000 0.265 208 P C -1.189 176.085 177.300 -0.043 0.000 1.193 208 P CA 0.251 63.325 63.100 -0.043 0.000 0.765 208 P CB 0.586 32.269 31.700 -0.028 0.000 0.823 209 A N 3.577 126.373 122.820 -0.041 0.000 2.355 209 A HA 0.719 5.039 4.320 -0.000 0.000 0.324 209 A C -0.391 177.155 177.584 -0.063 0.000 1.117 209 A CA -0.751 51.250 52.037 -0.060 0.000 0.785 209 A CB 1.058 20.014 19.000 -0.072 0.000 1.254 209 A HN 0.519 nan 8.150 nan 0.000 0.453 210 R N 1.819 122.258 120.500 -0.102 0.000 2.393 210 R HA 0.567 4.907 4.340 -0.000 0.000 0.315 210 R C -1.777 174.364 176.300 -0.265 0.000 0.952 210 R CA -0.349 55.678 56.100 -0.121 0.000 0.842 210 R CB 1.426 31.679 30.300 -0.078 0.000 1.163 210 R HN 0.470 nan 8.270 nan 0.000 0.450 211 V N 4.751 124.418 119.914 -0.412 0.000 2.385 211 V HA 0.145 4.265 4.120 -0.000 0.000 0.269 211 V C 1.135 176.837 176.094 -0.653 0.000 1.043 211 V CA -0.045 61.748 62.300 -0.846 0.000 0.906 211 V CB 1.174 32.007 31.823 -1.650 0.000 0.995 211 V HN 1.044 nan 8.190 nan 0.000 0.467 212 T N 1.515 115.775 114.554 -0.491 0.000 3.022 212 T HA 0.209 4.559 4.350 -0.000 0.000 0.250 212 T C 0.730 175.310 174.700 -0.199 0.000 1.060 212 T CA -0.130 61.816 62.100 -0.256 0.000 1.013 212 T CB 0.228 69.005 68.868 -0.152 0.000 0.982 212 T HN 0.431 nan 8.240 nan 0.000 0.508 213 R N 0.289 120.609 120.500 -0.300 0.000 2.585 213 R HA 0.239 4.579 4.340 -0.000 0.000 0.278 213 R C -0.552 175.733 176.300 -0.025 0.000 1.663 213 R CA -0.458 55.605 56.100 -0.060 0.000 1.592 213 R CB -0.164 30.201 30.300 0.108 0.000 1.200 213 R HN 0.373 nan 8.270 nan 0.000 0.611 214 W N 0.705 122.081 121.300 0.128 0.000 2.350 214 W HA -0.090 4.570 4.660 0.000 0.000 0.289 214 W C 2.082 178.797 176.519 0.326 0.000 1.215 214 W CA 1.471 58.991 57.345 0.291 0.000 1.236 214 W CB 0.050 29.674 29.460 0.274 0.000 1.130 214 W HN 0.599 nan 8.180 nan 0.000 0.541 215 G N -0.182 108.872 108.800 0.423 0.000 2.559 215 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.216 215 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.216 215 G C 1.581 176.643 174.900 0.270 0.000 1.126 215 G CA 0.807 46.091 45.100 0.306 0.000 0.778 215 G HN 0.376 nan 8.290 nan 0.000 0.543 216 G N -0.222 108.767 108.800 0.316 0.000 3.088 216 G HA2 0.228 4.188 3.960 -0.000 0.000 0.212 216 G HA3 0.228 4.188 3.960 -0.000 0.000 0.212 216 G C 0.656 175.674 174.900 0.196 0.000 1.173 216 G CA -0.512 44.715 45.100 0.211 0.000 0.779 216 G HN 0.393 nan 8.290 nan 0.000 0.540 217 M N 1.315 121.051 119.600 0.227 0.000 2.248 217 M HA 0.210 4.690 4.480 -0.000 0.000 0.345 217 M C -0.502 175.727 176.300 -0.118 0.000 1.243 217 M CA 0.505 55.695 55.300 -0.184 0.000 1.090 217 M CB 0.441 32.989 32.600 -0.087 0.000 1.683 217 M HN -0.073 nan 8.290 nan 0.000 0.450 218 I N 4.713 125.156 120.570 -0.213 0.000 2.307 218 I HA 0.093 4.263 4.170 -0.000 0.000 0.287 218 I C 0.968 177.009 176.117 -0.126 0.000 1.054 218 I CA -0.278 60.943 61.300 -0.133 0.000 1.218 218 I CB 0.970 38.892 38.000 -0.129 0.000 1.398 218 I HN 0.807 nan 8.210 nan 0.000 0.475 219 S N 2.146 117.773 115.700 -0.121 0.000 2.503 219 S HA -0.018 4.452 4.470 -0.000 0.000 0.217 219 S C 1.008 175.196 174.600 -0.687 0.000 0.999 219 S CA 0.260 58.303 58.200 -0.262 0.000 0.914 219 S CB -0.127 63.053 63.200 -0.034 0.000 0.782 219 S HN 0.668 nan 8.310 nan 0.000 0.520 220 T N 1.122 115.362 114.554 -0.523 0.000 3.514 220 T HA 0.468 4.818 4.350 -0.000 0.000 0.259 220 T C -2.929 171.584 174.700 -0.311 0.000 1.466 220 T CA -1.675 60.017 62.100 -0.680 0.000 1.562 220 T CB 0.677 69.349 68.868 -0.326 0.000 0.924 220 T HN 0.139 nan 8.240 nan 0.000 0.678 221 P HA 0.259 nan 4.420 nan 0.000 0.271 221 P C -0.243 177.054 177.300 -0.005 0.000 1.216 221 P CA -0.114 62.928 63.100 -0.096 0.000 0.776 221 P CB 0.799 32.451 31.700 -0.079 0.000 0.881 222 D N 1.128 121.524 120.400 -0.007 0.000 2.371 222 D HA 0.194 4.834 4.640 -0.000 0.000 0.242 222 D C 1.404 177.708 176.300 0.005 0.000 1.218 222 D CA -0.538 53.467 54.000 0.008 0.000 0.945 222 D CB 0.032 40.831 40.800 -0.002 0.000 1.137 222 D HN 0.296 nan 8.370 nan 0.000 0.464 223 A N 0.379 123.198 122.820 -0.001 0.000 1.908 223 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 223 A C 2.250 179.830 177.584 -0.007 0.000 1.181 223 A CA 1.743 53.775 52.037 -0.008 0.000 0.627 223 A CB -1.078 17.912 19.000 -0.016 0.000 0.818 223 A HN 0.431 nan 8.150 nan 0.000 0.445 224 V N -0.312 119.598 119.914 -0.006 0.000 2.287 224 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 224 V C 2.497 178.589 176.094 -0.002 0.000 1.053 224 V CA 2.076 64.373 62.300 -0.004 0.000 1.027 224 V CB -0.787 31.033 31.823 -0.004 0.000 0.646 224 V HN 0.605 nan 8.190 nan 0.000 0.447 225 L N -0.118 121.103 121.223 -0.003 0.000 2.046 225 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 225 L C 2.439 179.310 176.870 0.002 0.000 1.077 225 L CA 1.905 56.744 54.840 -0.003 0.000 0.747 225 L CB -0.877 41.176 42.059 -0.011 0.000 0.896 225 L HN 0.357 nan 8.230 nan 0.000 0.432 226 Q N -0.834 118.967 119.800 0.001 0.000 2.084 226 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 226 Q C 2.236 178.238 176.000 0.004 0.000 0.978 226 Q CA 1.683 57.489 55.803 0.005 0.000 0.844 226 Q CB -0.334 28.405 28.738 0.002 0.000 0.898 226 Q HN 0.691 nan 8.270 nan 0.000 0.426 227 A N 0.230 123.050 122.820 -0.000 0.000 1.902 227 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 227 A C 2.319 179.906 177.584 0.005 0.000 1.181 227 A CA 1.328 53.365 52.037 -0.001 0.000 0.623 227 A CB -0.708 18.289 19.000 -0.004 0.000 0.818 227 A HN 0.216 nan 8.150 nan 0.000 0.443 228 V N 0.593 120.511 119.914 0.007 0.000 2.295 228 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 228 V C 2.457 178.563 176.094 0.021 0.000 1.049 228 V CA 1.815 64.123 62.300 0.012 0.000 1.024 228 V CB -0.630 31.200 31.823 0.011 0.000 0.648 228 V HN 0.514 nan 8.190 nan 0.000 0.447 229 I N 0.034 120.618 120.570 0.023 0.000 2.179 229 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 229 I C 2.445 178.586 176.117 0.040 0.000 1.088 229 I CA 1.749 63.072 61.300 0.037 0.000 1.357 229 I CB -1.183 36.840 38.000 0.039 0.000 1.051 229 I HN 0.380 nan 8.210 nan 0.000 0.409 230 K N 0.834 121.250 120.400 0.025 0.000 2.063 230 K HA -0.227 4.093 4.320 -0.000 0.000 0.208 230 K C 2.345 178.953 176.600 0.013 0.000 1.048 230 K CA 1.429 57.725 56.287 0.015 0.000 0.928 230 K CB -0.053 32.447 32.500 -0.000 0.000 0.713 230 K HN 0.103 nan 8.250 nan 0.000 0.442 231 R N 0.184 120.693 120.500 0.014 0.000 2.096 231 R HA -0.130 4.210 4.340 -0.000 0.000 0.240 231 R C 2.245 178.562 176.300 0.029 0.000 1.139 231 R CA 2.173 58.281 56.100 0.014 0.000 0.952 231 R CB -0.206 30.102 30.300 0.013 0.000 0.854 231 R HN 0.147 nan 8.270 nan 0.000 0.436 232 S N 0.840 116.565 115.700 0.043 0.000 2.382 232 S HA -0.122 4.348 4.470 -0.000 0.000 0.228 232 S C 1.907 176.567 174.600 0.100 0.000 1.027 232 S CA 1.107 59.346 58.200 0.064 0.000 0.991 232 S CB -0.203 63.036 63.200 0.065 0.000 0.823 232 S HN 0.263 nan 8.310 nan 0.000 0.469 233 L N 1.013 122.297 121.223 0.101 0.000 1.994 233 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 233 L C 2.403 179.301 176.870 0.047 0.000 1.071 233 L CA 1.035 55.956 54.840 0.134 0.000 0.745 233 L CB -0.759 41.348 42.059 0.081 0.000 0.892 233 L HN 0.197 nan 8.230 nan 0.000 0.431 234 V N -0.173 119.737 119.914 -0.008 0.000 2.332 234 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 234 V C 2.310 178.404 176.094 0.000 0.000 1.055 234 V CA 1.920 64.195 62.300 -0.041 0.000 1.038 234 V CB -0.529 31.273 31.823 -0.035 0.000 0.651 234 V HN 0.474 nan 8.190 nan 0.000 0.450 235 E N 0.470 120.692 120.200 0.036 0.000 2.208 235 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 235 E C 2.227 178.880 176.600 0.089 0.000 0.988 235 E CA 1.281 57.711 56.400 0.049 0.000 0.828 235 E CB -0.172 29.554 29.700 0.044 0.000 0.763 235 E HN 0.748 nan 8.360 nan 0.000 0.478 236 S N -0.472 115.318 115.700 0.150 0.000 2.561 236 S HA 0.068 4.538 4.470 -0.000 0.000 0.225 236 S C 1.515 176.313 174.600 0.331 0.000 0.977 236 S CA 0.464 58.819 58.200 0.258 0.000 0.926 236 S CB 0.250 63.683 63.200 0.388 0.000 0.769 236 S HN 0.324 nan 8.310 nan 0.000 0.533 237 G N 0.265 109.154 108.800 0.148 0.000 2.164 237 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.212 237 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.212 237 G C 0.114 174.840 174.900 -0.290 0.000 1.031 237 G CA -0.310 44.812 45.100 0.037 0.000 0.730 237 G HN 0.821 nan 8.290 nan 0.000 0.501 238 C N 1.641 120.560 119.300 -0.636 0.000 2.638 238 C HA 0.478 4.938 4.460 -0.000 0.000 0.410 238 C C -0.764 173.816 174.990 -0.684 0.000 1.404 238 C CA -1.234 56.971 59.018 -1.356 0.000 1.651 238 C CB -0.297 26.802 27.740 -1.067 0.000 2.495 238 C HN 0.479 nan 8.230 nan 0.000 0.606 239 P HA 0.118 nan 4.420 nan 0.000 0.266 239 P C 0.270 177.429 177.300 -0.236 0.000 1.195 239 P CA 0.467 63.397 63.100 -0.284 0.000 0.768 239 P CB 0.540 32.125 31.700 -0.191 0.000 0.838 240 A N 2.864 125.594 122.820 -0.150 0.000 2.019 240 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 240 A C 2.125 179.652 177.584 -0.096 0.000 1.164 240 A CA 2.075 54.044 52.037 -0.114 0.000 0.644 240 A CB -1.543 17.411 19.000 -0.078 0.000 0.805 240 A HN 0.613 nan 8.150 nan 0.000 0.449 241 S N 0.235 115.883 115.700 -0.087 0.000 2.419 241 S HA -0.112 4.358 4.470 -0.000 0.000 0.233 241 S C 1.594 176.156 174.600 -0.063 0.000 1.016 241 S CA 1.403 59.567 58.200 -0.061 0.000 0.974 241 S CB -0.661 62.513 63.200 -0.044 0.000 0.786 241 S HN 0.948 nan 8.310 nan 0.000 0.492 242 I N -2.738 117.772 120.570 -0.099 0.000 4.323 242 I HA 0.430 4.600 4.170 -0.000 0.000 0.328 242 I C 1.952 178.006 176.117 -0.106 0.000 1.310 242 I CA -0.179 61.070 61.300 -0.086 0.000 1.186 242 I CB 0.120 38.079 38.000 -0.069 0.000 1.130 242 I HN 0.115 nan 8.210 nan 0.000 0.411 243 V N 2.958 122.776 119.914 -0.159 0.000 2.332 243 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 243 V C 2.042 178.091 176.094 -0.075 0.000 1.055 243 V CA 2.849 65.056 62.300 -0.154 0.000 1.038 243 V CB -0.785 30.927 31.823 -0.185 0.000 0.651 243 V HN 0.597 nan 8.190 nan 0.000 0.450 244 N N -0.537 118.127 118.700 -0.061 0.000 2.270 244 N HA -0.143 4.597 4.740 -0.000 0.000 0.181 244 N C 1.673 177.171 175.510 -0.021 0.000 1.016 244 N CA 1.355 54.383 53.050 -0.038 0.000 0.870 244 N CB -0.097 38.368 38.487 -0.037 0.000 0.979 244 N HN 0.520 nan 8.380 nan 0.000 0.431 245 E N 0.762 120.952 120.200 -0.017 0.000 2.107 245 E HA -0.011 4.339 4.350 -0.000 0.000 0.191 245 E C 1.813 178.430 176.600 0.027 0.000 0.982 245 E CA 0.500 56.903 56.400 0.004 0.000 0.809 245 E CB -0.138 29.566 29.700 0.007 0.000 0.756 245 E HN 0.292 nan 8.360 nan 0.000 0.459 246 L N 0.265 121.505 121.223 0.028 0.000 2.046 246 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 246 L C 2.121 179.033 176.870 0.071 0.000 1.077 246 L CA 0.640 55.519 54.840 0.065 0.000 0.747 246 L CB -0.247 41.855 42.059 0.072 0.000 0.896 246 L HN 0.226 nan 8.230 nan 0.000 0.432 247 I N -0.081 120.511 120.570 0.037 0.000 2.353 247 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 247 I C 2.433 178.562 176.117 0.019 0.000 1.119 247 I CA 1.337 62.656 61.300 0.031 0.000 1.417 247 I CB -0.644 37.361 38.000 0.010 0.000 1.078 247 I HN 0.345 nan 8.210 nan 0.000 0.421 248 E N 0.725 120.929 120.200 0.007 0.000 2.097 248 E HA -0.228 4.122 4.350 -0.000 0.000 0.196 248 E C 0.780 177.381 176.600 0.002 0.000 1.000 248 E CA 1.076 57.469 56.400 -0.011 0.000 0.804 248 E CB -0.036 29.658 29.700 -0.011 0.000 0.740 248 E HN 0.443 nan 8.360 nan 0.000 0.454 249 N N -0.289 118.449 118.700 0.063 0.000 2.375 249 N HA 0.065 4.805 4.740 -0.000 0.000 0.220 249 N C 0.062 175.734 175.510 0.269 0.000 1.170 249 N CA 0.173 53.317 53.050 0.157 0.000 0.833 249 N CB 0.855 39.468 38.487 0.209 0.000 1.069 249 N HN 0.068 nan 8.380 nan 0.000 0.479 250 A N -0.818 122.069 122.820 0.113 0.000 2.348 250 A HA 0.088 4.408 4.320 -0.000 0.000 0.224 250 A C 0.244 177.729 177.584 -0.165 0.000 1.227 250 A CA 0.102 52.220 52.037 0.136 0.000 0.885 250 A CB -0.143 18.907 19.000 0.082 0.000 0.933 250 A HN 0.414 nan 8.150 nan 0.000 0.506 251 H N -0.739 117.968 119.070 -0.605 0.000 2.637 251 H HA 0.346 4.902 4.556 -0.000 0.000 0.363 251 H C 1.080 175.604 175.328 -1.340 0.000 1.131 251 H CA -0.051 55.491 56.048 -0.842 0.000 1.183 251 H CB 1.365 30.873 29.762 -0.424 0.000 1.637 251 H HN 0.316 nan 8.280 nan 0.000 0.531 252 E N 4.183 123.607 120.200 -1.293 0.000 2.209 252 E HA -0.269 4.081 4.350 -0.000 0.000 0.196 252 E C 1.587 178.086 176.600 -0.169 0.000 0.993 252 E CA 1.237 57.170 56.400 -0.778 0.000 0.819 252 E CB -0.012 29.462 29.700 -0.375 0.000 0.745 252 E HN 0.694 nan 8.360 nan 0.000 0.477 253 R N 0.757 121.270 120.500 0.022 0.000 2.241 253 R HA 0.020 4.360 4.340 -0.000 0.000 0.224 253 R C 0.986 177.256 176.300 -0.051 0.000 1.101 253 R CA 1.488 57.571 56.100 -0.028 0.000 0.995 253 R CB -0.059 30.155 30.300 -0.144 0.000 0.870 253 R HN 0.024 nan 8.270 nan 0.000 0.463 254 S N -0.775 114.876 115.700 -0.081 0.000 2.666 254 S HA 0.177 4.647 4.470 -0.000 0.000 0.239 254 S C -0.805 173.888 174.600 0.154 0.000 1.031 254 S CA -0.788 57.414 58.200 0.004 0.000 1.015 254 S CB 0.211 63.399 63.200 -0.020 0.000 0.981 254 S HN 0.242 nan 8.310 nan 0.000 0.547 255 W N 3.684 125.006 121.300 0.036 0.000 2.184 255 W HA 0.393 5.053 4.660 -0.000 0.000 0.338 255 W C -2.544 173.993 176.519 0.029 0.000 1.257 255 W CA -2.918 54.441 57.345 0.023 0.000 1.243 255 W CB -0.768 28.700 29.460 0.012 0.000 1.122 255 W HN 0.023 nan 8.180 nan 0.000 0.585 256 P HA 0.020 nan 4.420 nan 0.000 0.271 256 P C 0.726 178.110 177.300 0.140 0.000 1.244 256 P CA 0.088 63.274 63.100 0.144 0.000 0.793 256 P CB 0.667 32.424 31.700 0.095 0.000 0.984 257 Q N 0.257 120.115 119.800 0.097 0.000 2.152 257 Q HA -0.133 4.207 4.340 -0.000 0.000 0.206 257 Q C 2.084 178.139 176.000 0.091 0.000 0.985 257 Q CA 1.912 57.766 55.803 0.085 0.000 0.863 257 Q CB -0.863 27.905 28.738 0.051 0.000 0.904 257 Q HN 0.708 nan 8.270 nan 0.000 0.422 258 G N -0.375 108.474 108.800 0.083 0.000 2.708 258 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.210 258 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.210 258 G C 1.012 176.023 174.900 0.185 0.000 1.141 258 G CA 0.303 45.462 45.100 0.098 0.000 0.788 258 G HN 0.217 nan 8.290 nan 0.000 0.531 259 L N -0.961 120.358 121.223 0.160 0.000 3.217 259 L HA 0.318 4.658 4.340 -0.000 0.000 0.288 259 L C 2.483 179.532 176.870 0.298 0.000 1.202 259 L CA 0.394 55.321 54.840 0.145 0.000 1.027 259 L CB 0.464 42.438 42.059 -0.142 0.000 1.427 259 L HN 0.166 nan 8.230 nan 0.000 0.600 260 A N -0.024 122.952 122.820 0.261 0.000 1.929 260 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 260 A C 1.243 178.955 177.584 0.213 0.000 1.176 260 A CA 1.717 53.913 52.037 0.265 0.000 0.628 260 A CB -0.391 18.713 19.000 0.174 0.000 0.816 260 A HN 0.372 nan 8.150 nan 0.000 0.444 261 T N -4.399 110.260 114.554 0.176 0.000 2.932 261 T HA 0.486 4.836 4.350 -0.000 0.000 0.289 261 T C 0.794 175.584 174.700 0.149 0.000 1.039 261 T CA -0.197 61.983 62.100 0.135 0.000 1.024 261 T CB 1.267 70.191 68.868 0.094 0.000 1.090 261 T HN 0.159 nan 8.240 nan 0.000 0.496 262 L N 0.961 122.257 121.223 0.121 0.000 2.013 262 L HA -0.033 4.307 4.340 -0.000 0.000 0.212 262 L C 2.588 179.524 176.870 0.109 0.000 1.073 262 L CA 2.297 57.208 54.840 0.119 0.000 0.753 262 L CB -0.941 41.170 42.059 0.087 0.000 0.890 262 L HN 1.002 nan 8.230 nan 0.000 0.432 263 E N -1.325 118.926 120.200 0.085 0.000 2.038 263 E HA -0.247 4.103 4.350 -0.000 0.000 0.195 263 E C 1.913 178.556 176.600 0.072 0.000 1.000 263 E CA 2.016 58.457 56.400 0.068 0.000 0.803 263 E CB -0.163 29.568 29.700 0.052 0.000 0.750 263 E HN 0.607 nan 8.360 nan 0.000 0.448 264 T N 0.684 115.289 114.554 0.086 0.000 2.720 264 T HA -0.161 4.189 4.350 -0.000 0.000 0.268 264 T C 1.852 176.621 174.700 0.115 0.000 1.037 264 T CA 1.453 63.606 62.100 0.089 0.000 1.144 264 T CB -0.217 68.715 68.868 0.107 0.000 0.864 264 T HN 0.203 nan 8.240 nan 0.000 0.444 265 R N 0.781 121.389 120.500 0.180 0.000 2.075 265 R HA -0.036 4.304 4.340 -0.000 0.000 0.232 265 R C 2.769 179.162 176.300 0.155 0.000 1.126 265 R CA 1.182 57.447 56.100 0.277 0.000 0.963 265 R CB -0.242 30.248 30.300 0.317 0.000 0.858 265 R HN 0.539 nan 8.270 nan 0.000 0.435 266 Q N 0.074 119.940 119.800 0.109 0.000 2.124 266 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 266 Q C 2.108 178.104 176.000 -0.006 0.000 0.977 266 Q CA 1.574 57.413 55.803 0.061 0.000 0.850 266 Q CB -0.056 28.720 28.738 0.063 0.000 0.901 266 Q HN 0.361 nan 8.270 nan 0.000 0.429 267 M N 0.054 119.649 119.600 -0.009 0.000 2.156 267 M HA -0.100 4.380 4.480 -0.000 0.000 0.264 267 M C 1.162 177.414 176.300 -0.081 0.000 1.067 267 M CA 0.966 56.249 55.300 -0.028 0.000 1.131 267 M CB 0.062 32.663 32.600 0.001 0.000 1.368 267 M HN 0.080 nan 8.290 nan 0.000 0.416 268 N N -0.182 118.419 118.700 -0.165 0.000 2.412 268 N HA 0.015 4.755 4.740 -0.000 0.000 0.184 268 N C 1.316 176.323 175.510 -0.839 0.000 1.101 268 N CA 0.291 53.147 53.050 -0.325 0.000 0.881 268 N CB -0.246 38.026 38.487 -0.358 0.000 0.969 268 N HN 0.242 nan 8.380 nan 0.000 0.459 269 R N 1.278 121.357 120.500 -0.701 0.000 2.134 269 R HA -0.128 4.212 4.340 -0.000 0.000 0.248 269 R C 1.680 177.550 176.300 -0.717 0.000 1.143 269 R CA 1.677 57.350 56.100 -0.712 0.000 0.957 269 R CB 0.015 30.173 30.300 -0.235 0.000 0.867 269 R HN 0.165 nan 8.270 nan 0.000 0.441 270 R N -1.164 119.009 120.500 -0.545 0.000 2.152 270 R HA -0.160 4.180 4.340 -0.000 0.000 0.232 270 R C 1.945 177.894 176.300 -0.584 0.000 1.117 270 R CA 1.717 57.503 56.100 -0.522 0.000 0.981 270 R CB -0.226 29.744 30.300 -0.550 0.000 0.870 270 R HN 0.431 nan 8.270 nan 0.000 0.451 271 Y N -1.650 118.372 120.300 -0.464 0.000 2.457 271 Y HA -0.108 4.442 4.550 0.000 0.000 0.292 271 Y C 1.499 177.165 175.900 -0.391 0.000 1.125 271 Y CA 0.426 58.294 58.100 -0.387 0.000 1.254 271 Y CB 0.005 38.243 38.460 -0.371 0.000 1.012 271 Y HN 0.016 nan 8.280 nan 0.000 0.555 272 Y N 0.212 120.241 120.300 -0.452 0.000 2.421 272 Y HA -0.171 4.379 4.550 -0.000 0.000 0.292 272 Y C 2.259 177.991 175.900 -0.281 0.000 1.136 272 Y CA 0.393 58.095 58.100 -0.663 0.000 1.255 272 Y CB -0.860 36.754 38.460 -1.410 0.000 0.991 272 Y HN 0.275 nan 8.280 nan 0.000 0.552 273 E N 0.645 120.828 120.200 -0.029 0.000 2.219 273 E HA -0.253 4.097 4.350 -0.000 0.000 0.198 273 E C 0.944 177.658 176.600 0.189 0.000 0.998 273 E CA 1.369 57.891 56.400 0.204 0.000 0.818 273 E CB -0.195 29.563 29.700 0.096 0.000 0.741 273 E HN 0.628 nan 8.360 nan 0.000 0.477 274 N N -1.094 117.663 118.700 0.094 0.000 2.463 274 N HA -0.043 4.697 4.740 -0.000 0.000 0.181 274 N C -0.474 175.199 175.510 0.271 0.000 1.078 274 N CA -0.173 52.962 53.050 0.141 0.000 0.902 274 N CB 0.112 38.663 38.487 0.107 0.000 0.970 274 N HN 0.061 nan 8.380 nan 0.000 0.451 275 Y N 1.051 121.490 120.300 0.231 0.000 2.712 275 Y HA -0.013 4.537 4.550 -0.000 0.000 0.333 275 Y C 0.494 176.523 175.900 0.214 0.000 1.225 275 Y CA -0.514 57.707 58.100 0.201 0.000 1.499 275 Y CB 0.338 38.914 38.460 0.192 0.000 1.288 275 Y HN -0.224 nan 8.280 nan 0.000 0.575 276 V N 4.632 124.785 119.914 0.399 0.000 2.368 276 V HA 0.575 4.695 4.120 -0.000 0.000 0.266 276 V C 0.184 176.374 176.094 0.160 0.000 1.045 276 V CA -0.650 61.793 62.300 0.239 0.000 0.899 276 V CB 0.117 32.065 31.823 0.208 0.000 1.006 276 V HN 0.831 nan 8.190 nan 0.000 0.470 277 A N 6.378 129.266 122.820 0.112 0.000 2.365 277 A HA 0.878 5.198 4.320 -0.000 0.000 0.318 277 A C -0.457 177.123 177.584 -0.006 0.000 1.091 277 A CA -0.847 51.216 52.037 0.045 0.000 0.763 277 A CB 1.486 20.520 19.000 0.057 0.000 1.248 277 A HN 0.556 nan 8.150 nan 0.000 0.442 278 K N 0.929 121.304 120.400 -0.042 0.000 2.203 278 K HA 0.433 4.753 4.320 -0.000 0.000 0.251 278 K C -0.475 176.082 176.600 -0.071 0.000 0.944 278 K CA -0.865 55.371 56.287 -0.085 0.000 0.829 278 K CB 2.008 34.409 32.500 -0.165 0.000 1.125 278 K HN 0.749 nan 8.250 nan 0.000 0.430 279 R N 2.029 122.485 120.500 -0.075 0.000 2.347 279 R HA 0.227 4.567 4.340 -0.000 0.000 0.304 279 R C -0.202 176.077 176.300 -0.035 0.000 1.072 279 R CA -0.034 56.038 56.100 -0.048 0.000 0.980 279 R CB -0.064 30.207 30.300 -0.048 0.000 0.986 279 R HN 0.546 nan 8.270 nan 0.000 0.448 280 I N 8.253 128.830 120.570 0.011 0.000 2.436 280 I HA 0.172 4.342 4.170 -0.000 0.000 0.289 280 I C -1.752 174.388 176.117 0.039 0.000 1.083 280 I CA -2.038 59.292 61.300 0.051 0.000 1.372 280 I CB 1.097 39.148 38.000 0.085 0.000 1.408 280 I HN 0.483 nan 8.210 nan 0.000 0.516 281 P HA -0.016 nan 4.420 nan 0.000 0.260 281 P C 0.807 178.127 177.300 0.032 0.000 1.185 281 P CA 0.703 63.821 63.100 0.029 0.000 0.763 281 P CB 0.457 32.183 31.700 0.042 0.000 0.776 282 G N 1.504 110.316 108.800 0.020 0.000 2.148 282 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.254 282 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.254 282 G C 0.092 175.006 174.900 0.023 0.000 0.981 282 G CA -0.021 45.091 45.100 0.020 0.000 0.670 282 G HN 0.505 nan 8.290 nan 0.000 0.528 283 K N -0.602 119.815 120.400 0.027 0.000 2.443 283 K HA 0.485 4.805 4.320 -0.000 0.000 0.251 283 K C -0.133 176.489 176.600 0.038 0.000 0.972 283 K CA -0.879 55.429 56.287 0.035 0.000 0.833 283 K CB 1.198 33.724 32.500 0.044 0.000 1.317 283 K HN 0.033 nan 8.250 nan 0.000 0.441 284 Q N 0.839 120.670 119.800 0.051 0.000 3.207 284 Q HA 0.393 4.733 4.340 -0.000 0.000 0.335 284 Q C -0.745 175.343 176.000 0.147 0.000 1.374 284 Q CA -0.211 55.637 55.803 0.075 0.000 1.023 284 Q CB 0.271 29.054 28.738 0.074 0.000 1.576 284 Q HN 0.581 nan 8.270 nan 0.000 0.515 285 A N 0.090 122.988 122.820 0.131 0.000 2.594 285 A HA 0.755 5.075 4.320 -0.000 0.000 0.295 285 A C -0.834 176.822 177.584 0.120 0.000 1.071 285 A CA -0.649 51.485 52.037 0.161 0.000 0.685 285 A CB 1.544 20.602 19.000 0.097 0.000 1.285 285 A HN 0.194 nan 8.150 nan 0.000 0.405 286 V N -0.673 119.323 119.914 0.137 0.000 2.962 286 V HA 0.933 5.053 4.120 -0.000 0.000 0.313 286 V C -0.204 175.924 176.094 0.056 0.000 1.099 286 V CA -0.553 61.788 62.300 0.069 0.000 0.971 286 V CB 1.300 33.148 31.823 0.042 0.000 1.028 286 V HN 1.803 nan 8.190 nan 0.000 0.430 287 V N 0.880 120.812 119.914 0.031 0.000 2.547 287 V HA 0.867 4.987 4.120 -0.000 0.000 0.299 287 V C -0.280 175.803 176.094 -0.018 0.000 1.040 287 V CA -0.570 61.753 62.300 0.038 0.000 0.913 287 V CB 1.374 33.263 31.823 0.111 0.000 0.992 287 V HN 0.853 nan 8.190 nan 0.000 0.449 288 V N 6.165 126.048 119.914 -0.052 0.000 2.325 288 V HA 0.438 4.558 4.120 -0.000 0.000 0.280 288 V C -0.014 176.069 176.094 -0.018 0.000 1.016 288 V CA -0.409 61.833 62.300 -0.096 0.000 0.818 288 V CB 1.313 32.925 31.823 -0.352 0.000 1.019 288 V HN 0.869 nan 8.190 nan 0.000 0.434 289 M N 2.939 122.560 119.600 0.034 0.000 2.233 289 M HA 0.416 4.896 4.480 -0.000 0.000 0.355 289 M C 1.367 177.709 176.300 0.070 0.000 1.191 289 M CA -0.216 55.127 55.300 0.071 0.000 1.101 289 M CB 1.224 33.877 32.600 0.089 0.000 1.592 289 M HN 0.645 nan 8.290 nan 0.000 0.461 290 A N 2.658 125.519 122.820 0.069 0.000 1.978 290 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 290 A C 2.159 179.785 177.584 0.070 0.000 1.170 290 A CA 2.213 54.288 52.037 0.063 0.000 0.636 290 A CB -0.992 18.041 19.000 0.057 0.000 0.810 290 A HN 1.020 nan 8.150 nan 0.000 0.448 291 C N -1.106 118.239 119.300 0.075 0.000 2.432 291 C HA 0.040 4.500 4.460 -0.000 0.000 0.280 291 C C 1.981 177.022 174.990 0.084 0.000 1.353 291 C CA 0.939 60.002 59.018 0.074 0.000 1.766 291 C CB -1.364 26.419 27.740 0.071 0.000 1.924 291 C HN 0.643 nan 8.230 nan 0.000 0.509 292 E N 0.757 121.015 120.200 0.095 0.000 2.447 292 E HA 0.061 4.411 4.350 -0.000 0.000 0.195 292 E C 0.449 177.174 176.600 0.208 0.000 1.028 292 E CA 0.200 56.674 56.400 0.123 0.000 0.876 292 E CB -0.023 29.738 29.700 0.103 0.000 0.885 292 E HN 0.675 nan 8.360 nan 0.000 0.500 293 N N 0.942 119.737 118.700 0.158 0.000 2.497 293 N HA 0.046 4.786 4.740 -0.000 0.000 0.284 293 N C 0.153 175.640 175.510 -0.039 0.000 1.459 293 N CA 0.135 53.229 53.050 0.073 0.000 0.899 293 N CB 1.061 39.592 38.487 0.072 0.000 1.316 293 N HN 0.084 nan 8.380 nan 0.000 0.500 294 Q N -0.127 119.731 119.800 0.098 0.000 2.224 294 Q HA -0.124 4.216 4.340 -0.000 0.000 0.203 294 Q C 1.884 177.911 176.000 0.045 0.000 0.970 294 Q CA 1.232 57.073 55.803 0.064 0.000 0.865 294 Q CB -0.382 28.409 28.738 0.089 0.000 0.922 294 Q HN 0.538 nan 8.270 nan 0.000 0.445 295 H N -0.709 118.376 119.070 0.025 0.000 2.457 295 H HA 0.046 4.602 4.556 -0.000 0.000 0.294 295 H C 0.249 175.572 175.328 -0.008 0.000 1.064 295 H CA 0.466 56.519 56.048 0.009 0.000 1.330 295 H CB -0.204 29.565 29.762 0.011 0.000 1.395 295 H HN 0.162 nan 8.280 nan 0.000 0.541 296 M N 1.891 121.177 119.600 -0.524 0.000 2.235 296 M HA 0.317 4.797 4.480 -0.000 0.000 0.351 296 M C 1.121 177.330 176.300 -0.151 0.000 1.178 296 M CA -0.349 54.751 55.300 -0.333 0.000 1.143 296 M CB 1.114 33.492 32.600 -0.370 0.000 1.530 296 M HN 0.188 nan 8.290 nan 0.000 0.461 297 G N 1.394 110.128 108.800 -0.109 0.000 2.653 297 G HA2 0.169 4.129 3.960 -0.000 0.000 0.265 297 G HA3 0.169 4.129 3.960 -0.000 0.000 0.265 297 G C 0.436 175.319 174.900 -0.028 0.000 1.237 297 G CA -0.458 44.606 45.100 -0.060 0.000 0.946 297 G HN 0.803 nan 8.290 nan 0.000 0.522 298 D N -0.388 120.005 120.400 -0.012 0.000 2.310 298 D HA -0.117 4.523 4.640 -0.000 0.000 0.212 298 D C 1.230 177.539 176.300 0.016 0.000 0.965 298 D CA 1.056 55.060 54.000 0.007 0.000 0.879 298 D CB -0.082 40.724 40.800 0.010 0.000 0.921 298 D HN 0.519 nan 8.370 nan 0.000 0.510 299 D N -0.549 119.854 120.400 0.005 0.000 2.339 299 D HA -0.043 4.597 4.640 -0.000 0.000 0.217 299 D C 1.359 177.678 176.300 0.030 0.000 1.050 299 D CA -0.009 54.001 54.000 0.017 0.000 0.856 299 D CB 0.110 40.910 40.800 -0.000 0.000 0.922 299 D HN 0.117 nan 8.370 nan 0.000 0.518 300 M N 0.255 119.873 119.600 0.030 0.000 2.538 300 M HA 0.225 4.705 4.480 -0.000 0.000 0.259 300 M C 0.257 176.644 176.300 0.144 0.000 1.217 300 M CA 0.102 55.451 55.300 0.082 0.000 1.131 300 M CB 1.598 34.196 32.600 -0.005 0.000 1.382 300 M HN -0.087 nan 8.290 nan 0.000 0.520 301 V N 1.462 121.428 119.914 0.087 0.000 2.891 301 V HA 0.392 4.512 4.120 -0.000 0.000 0.304 301 V C -1.722 174.402 176.094 0.050 0.000 1.171 301 V CA -0.575 61.765 62.300 0.067 0.000 0.943 301 V CB 2.690 34.565 31.823 0.086 0.000 1.037 301 V HN 0.334 nan 8.190 nan 0.000 0.427 302 Q N 3.055 122.886 119.800 0.052 0.000 2.351 302 Q HA 0.586 4.926 4.340 -0.000 0.000 0.273 302 Q C -1.042 174.989 176.000 0.051 0.000 1.077 302 Q CA -0.917 54.917 55.803 0.051 0.000 0.843 302 Q CB 2.704 31.476 28.738 0.057 0.000 1.367 302 Q HN 0.743 nan 8.270 nan 0.000 0.449 303 E N 2.473 122.700 120.200 0.046 0.000 2.414 303 E HA -0.009 4.341 4.350 -0.000 0.000 0.263 303 E C -1.444 175.185 176.600 0.048 0.000 1.000 303 E CA -0.822 55.607 56.400 0.047 0.000 0.914 303 E CB 0.602 30.325 29.700 0.040 0.000 0.948 303 E HN 0.340 nan 8.360 nan 0.000 0.444 304 P HA 0.185 nan 4.420 nan 0.000 0.240 304 P C -0.016 177.331 177.300 0.078 0.000 1.190 304 P CA 0.367 63.504 63.100 0.063 0.000 0.781 304 P CB 0.750 32.484 31.700 0.058 0.000 0.931 305 G N -0.295 108.549 108.800 0.073 0.000 2.352 305 G HA2 0.399 4.359 3.960 -0.000 0.000 0.283 305 G HA3 0.399 4.359 3.960 -0.000 0.000 0.283 305 G C -2.219 172.724 174.900 0.071 0.000 1.308 305 G CA -0.477 44.664 45.100 0.068 0.000 0.892 305 G HN 0.329 nan 8.290 nan 0.000 0.504 306 L N -2.938 118.311 121.223 0.043 0.000 2.403 306 L HA 0.988 5.328 4.340 -0.000 0.000 0.253 306 L C -0.708 176.203 176.870 0.068 0.000 1.045 306 L CA -1.351 53.537 54.840 0.079 0.000 0.845 306 L CB 1.686 43.760 42.059 0.024 0.000 1.447 306 L HN 0.685 nan 8.230 nan 0.000 0.411 307 V N 1.221 121.237 119.914 0.170 0.000 2.540 307 V HA 0.629 4.749 4.120 -0.000 0.000 0.302 307 V C -0.319 175.891 176.094 0.193 0.000 1.035 307 V CA -0.314 62.074 62.300 0.146 0.000 0.873 307 V CB 1.745 33.659 31.823 0.153 0.000 0.992 307 V HN 0.782 nan 8.190 nan 0.000 0.428 308 M N 5.484 125.119 119.600 0.057 0.000 2.253 308 M HA 0.612 5.092 4.480 -0.000 0.000 0.314 308 M C -1.134 175.098 176.300 -0.114 0.000 1.019 308 M CA -0.291 54.980 55.300 -0.049 0.000 0.932 308 M CB 2.152 34.623 32.600 -0.216 0.000 1.606 308 M HN 0.439 nan 8.290 nan 0.000 0.430 309 I N 2.574 123.000 120.570 -0.240 0.000 2.460 309 I HA 0.573 4.743 4.170 -0.000 0.000 0.298 309 I C -1.080 174.739 176.117 -0.496 0.000 0.989 309 I CA -0.461 60.730 61.300 -0.182 0.000 1.173 309 I CB 1.447 39.401 38.000 -0.076 0.000 1.338 309 I HN 0.509 nan 8.210 nan 0.000 0.456 310 F N 1.927 121.851 119.950 -0.042 0.000 2.593 310 F HA 0.529 5.056 4.527 -0.000 0.000 0.320 310 F C 0.968 176.686 175.800 -0.138 0.000 1.060 310 F CA -0.609 57.338 58.000 -0.087 0.000 0.940 310 F CB 1.828 40.759 39.000 -0.114 0.000 1.268 310 F HN 0.446 nan 8.300 nan 0.000 0.475 311 A N 0.144 122.916 122.820 -0.080 0.000 1.929 311 A HA 0.082 4.402 4.320 -0.000 0.000 0.216 311 A C 0.288 177.723 177.584 -0.248 0.000 1.176 311 A CA 1.445 53.300 52.037 -0.303 0.000 0.628 311 A CB -0.734 17.896 19.000 -0.617 0.000 0.816 311 A HN 0.842 nan 8.150 nan 0.000 0.444 312 H N -6.614 112.509 119.070 0.088 0.000 2.917 312 H HA 0.430 4.986 4.556 -0.000 0.000 0.299 312 H C 0.491 175.787 175.328 -0.053 0.000 1.418 312 H CA -0.745 55.314 56.048 0.018 0.000 1.138 312 H CB 0.387 30.155 29.762 0.009 0.000 1.830 312 H HN 0.970 nan 8.280 nan 0.000 0.514 313 G N -0.050 108.806 108.800 0.093 0.000 2.143 313 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.249 313 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.249 313 G C -0.152 174.626 174.900 -0.202 0.000 0.981 313 G CA 0.170 45.230 45.100 -0.065 0.000 0.665 313 G HN 0.528 nan 8.290 nan 0.000 0.528 314 V N 0.841 120.644 119.914 -0.185 0.000 2.432 314 V HA 0.561 4.681 4.120 -0.000 0.000 0.271 314 V C 0.481 176.492 176.094 -0.137 0.000 1.046 314 V CA -0.053 62.107 62.300 -0.234 0.000 0.945 314 V CB 1.331 33.040 31.823 -0.191 0.000 0.992 314 V HN 0.434 nan 8.190 nan 0.000 0.471 315 E N 2.668 122.782 120.200 -0.143 0.000 2.378 315 E HA 0.514 4.864 4.350 -0.000 0.000 0.265 315 E C -0.763 175.789 176.600 -0.081 0.000 0.932 315 E CA -0.923 55.422 56.400 -0.093 0.000 0.795 315 E CB 2.287 31.935 29.700 -0.086 0.000 1.296 315 E HN 0.660 nan 8.360 nan 0.000 0.438 316 E N 0.900 121.065 120.200 -0.058 0.000 2.318 316 E HA 0.216 4.566 4.350 -0.000 0.000 0.265 316 E C 0.134 176.709 176.600 -0.043 0.000 1.069 316 E CA -0.586 55.785 56.400 -0.049 0.000 0.893 316 E CB 0.882 30.558 29.700 -0.039 0.000 1.076 316 E HN 0.253 nan 8.360 nan 0.000 0.414 317 I N 0.000 120.549 120.570 -0.035 0.000 2.984 317 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 317 I CA 0.000 61.285 61.300 -0.026 0.000 1.566 317 I CB 0.000 37.989 38.000 -0.018 0.000 1.214 317 I HN 0.000 nan 8.210 nan 0.000 0.494