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 2qmh_1_I DATA FIRST_RESID 135 DATA SEQUENCE ERRSMHGVLV DIYGLGVLIT GDSGVGKSET ALELVQRGHR LIADDRVDVY DATA SEQUENCE QQDEQTIVGA APPILSHLLE IRGLGIIDVM NLFGAGAVRE DTTISLIVHL DATA SEQUENCE EXXXXXXXXX XXXXXEQTQL IFDVPVPKIT VPFKVGRNLA IIIEVAAMNF DATA SEQUENCE RAKSMGYDAT KTFEKNLNHL IEHN 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 135 E HA 0.000 nan 4.350 nan 0.000 0.291 135 E C 0.000 176.537 176.600 -0.104 0.000 1.382 135 E CA 0.000 56.362 56.400 -0.063 0.000 0.976 135 E CB 0.000 29.747 29.700 0.078 0.000 0.812 136 R N 2.550 123.148 120.500 0.163 0.000 2.837 136 R HA 0.201 4.541 4.340 -0.000 0.000 0.245 136 R C 0.054 176.553 176.300 0.332 0.000 1.712 136 R CA -0.236 56.003 56.100 0.231 0.000 1.539 136 R CB 0.687 31.002 30.300 0.026 0.000 1.490 136 R HN 0.494 nan 8.270 nan 0.000 0.667 137 R N 0.248 121.068 120.500 0.535 0.000 3.038 137 R HA 0.256 4.596 4.340 -0.000 0.000 0.263 137 R C -0.711 175.676 176.300 0.145 0.000 1.208 137 R CA 0.363 56.579 56.100 0.194 0.000 1.116 137 R CB 0.732 30.948 30.300 -0.140 0.000 1.045 137 R HN 0.280 nan 8.270 nan 0.000 0.549 138 S N -0.424 115.306 115.700 0.049 0.000 2.543 138 S HA 0.478 4.948 4.470 -0.000 0.000 0.273 138 S C -1.159 173.448 174.600 0.011 0.000 1.152 138 S CA -0.784 57.440 58.200 0.040 0.000 0.910 138 S CB 1.057 64.273 63.200 0.026 0.000 1.105 138 S HN 0.496 nan 8.310 nan 0.000 0.465 139 M N 2.752 122.364 119.600 0.019 0.000 2.691 139 M HA 0.444 4.924 4.480 -0.000 0.000 0.293 139 M C -0.814 175.519 176.300 0.054 0.000 1.259 139 M CA -0.770 54.548 55.300 0.029 0.000 0.827 139 M CB 2.386 35.000 32.600 0.024 0.000 1.753 139 M HN 0.875 nan 8.290 nan 0.000 0.465 140 H N -0.530 118.517 119.070 -0.038 0.000 2.463 140 H HA 0.684 5.240 4.556 -0.000 0.000 0.332 140 H C -0.054 175.239 175.328 -0.058 0.000 1.127 140 H CA 0.574 56.594 56.048 -0.045 0.000 1.238 140 H CB 1.114 30.847 29.762 -0.048 0.000 1.478 140 H HN 0.809 nan 8.280 nan 0.000 0.499 141 G N 1.599 110.580 108.800 0.301 0.000 2.298 141 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.309 141 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.309 141 G C -1.749 173.177 174.900 0.043 0.000 1.279 141 G CA -0.364 44.795 45.100 0.097 0.000 1.042 141 G HN 0.700 nan 8.290 nan 0.000 0.480 142 V N 0.435 120.345 119.914 -0.006 0.000 2.444 142 V HA 0.696 4.816 4.120 -0.000 0.000 0.294 142 V C 0.279 176.356 176.094 -0.028 0.000 1.022 142 V CA -0.777 61.514 62.300 -0.015 0.000 0.850 142 V CB 1.618 33.424 31.823 -0.028 0.000 0.992 142 V HN 0.834 nan 8.190 nan 0.000 0.426 143 L N 6.490 127.701 121.223 -0.020 0.000 2.265 143 L HA 0.719 5.059 4.340 -0.000 0.000 0.289 143 L C -0.559 176.293 176.870 -0.029 0.000 1.033 143 L CA -0.356 54.467 54.840 -0.028 0.000 0.814 143 L CB 1.512 43.559 42.059 -0.019 0.000 1.203 143 L HN 0.710 nan 8.230 nan 0.000 0.423 144 V N 0.907 120.790 119.914 -0.052 0.000 2.769 144 V HA 0.496 4.616 4.120 -0.000 0.000 0.312 144 V C -0.691 175.359 176.094 -0.072 0.000 1.061 144 V CA -0.996 61.267 62.300 -0.061 0.000 0.931 144 V CB 2.012 33.784 31.823 -0.085 0.000 1.010 144 V HN 0.730 nan 8.190 nan 0.000 0.433 145 D N 2.796 123.159 120.400 -0.062 0.000 2.396 145 D HA 0.410 5.050 4.640 -0.000 0.000 0.225 145 D C -0.533 175.699 176.300 -0.114 0.000 1.121 145 D CA -0.219 53.745 54.000 -0.060 0.000 0.853 145 D CB 0.784 41.571 40.800 -0.021 0.000 1.043 145 D HN 0.599 nan 8.370 nan 0.000 0.500 146 I N 4.698 125.145 120.570 -0.205 0.000 2.307 146 I HA 0.157 4.327 4.170 -0.000 0.000 0.289 146 I C 0.014 176.014 176.117 -0.196 0.000 1.021 146 I CA -0.869 60.127 61.300 -0.506 0.000 1.224 146 I CB 0.456 38.119 38.000 -0.562 0.000 1.376 146 I HN 0.471 nan 8.210 nan 0.000 0.470 147 Y N 5.041 125.321 120.300 -0.033 0.000 3.617 147 Y HA -0.323 4.227 4.550 -0.000 0.000 0.215 147 Y C 1.615 177.537 175.900 0.036 0.000 1.178 147 Y CA 0.695 58.835 58.100 0.066 0.000 1.517 147 Y CB -1.514 36.972 38.460 0.045 0.000 1.457 147 Y HN 0.969 nan 8.280 nan 0.000 0.615 148 G N -1.116 107.763 108.800 0.130 0.000 2.195 148 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.246 148 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.246 148 G C -0.172 174.768 174.900 0.067 0.000 0.984 148 G CA -0.061 45.093 45.100 0.091 0.000 0.633 148 G HN 0.385 nan 8.290 nan 0.000 0.525 149 L N 2.072 123.334 121.223 0.066 0.000 2.292 149 L HA 0.717 5.057 4.340 -0.000 0.000 0.284 149 L C 0.971 177.824 176.870 -0.029 0.000 1.065 149 L CA 0.239 55.102 54.840 0.039 0.000 0.806 149 L CB 1.268 43.373 42.059 0.076 0.000 1.175 149 L HN 0.334 nan 8.230 nan 0.000 0.431 150 G N 5.017 113.790 108.800 -0.045 0.000 2.356 150 G HA2 0.497 4.457 3.960 -0.000 0.000 0.300 150 G HA3 0.497 4.457 3.960 -0.000 0.000 0.300 150 G C -1.017 173.818 174.900 -0.108 0.000 1.107 150 G CA -0.267 44.792 45.100 -0.069 0.000 0.960 150 G HN 0.454 nan 8.290 nan 0.000 0.418 151 V N 4.037 123.885 119.914 -0.109 0.000 2.448 151 V HA 0.338 4.458 4.120 -0.000 0.000 0.295 151 V C -0.309 175.727 176.094 -0.096 0.000 1.025 151 V CA -0.876 61.349 62.300 -0.125 0.000 0.859 151 V CB 1.702 33.448 31.823 -0.128 0.000 0.988 151 V HN 0.644 nan 8.190 nan 0.000 0.431 152 L N 6.768 127.936 121.223 -0.091 0.000 2.257 152 L HA 0.553 4.893 4.340 -0.000 0.000 0.290 152 L C -0.242 176.587 176.870 -0.069 0.000 1.044 152 L CA 0.302 55.101 54.840 -0.068 0.000 0.810 152 L CB 0.789 42.814 42.059 -0.057 0.000 1.193 152 L HN 0.540 nan 8.230 nan 0.000 0.425 153 I N 5.637 126.167 120.570 -0.066 0.000 2.256 153 I HA 0.157 4.327 4.170 -0.000 0.000 0.294 153 I C 0.932 176.992 176.117 -0.096 0.000 1.127 153 I CA -0.273 60.983 61.300 -0.072 0.000 1.247 153 I CB 0.392 38.352 38.000 -0.067 0.000 1.460 153 I HN 0.725 nan 8.210 nan 0.000 0.511 154 T N 2.439 116.916 114.554 -0.128 0.000 2.801 154 T HA 0.772 5.122 4.350 -0.000 0.000 0.324 154 T C 0.518 175.006 174.700 -0.353 0.000 1.088 154 T CA 0.146 62.109 62.100 -0.228 0.000 0.975 154 T CB 1.502 70.220 68.868 -0.249 0.000 1.316 154 T HN 0.891 nan 8.240 nan 0.000 0.533 155 G N -0.254 108.194 108.800 -0.587 0.000 2.555 155 G HA2 0.245 4.205 3.960 -0.000 0.000 0.686 155 G HA3 0.245 4.205 3.960 -0.000 0.000 0.686 155 G C -0.832 173.868 174.900 -0.332 0.000 1.275 155 G CA -0.012 44.727 45.100 -0.602 0.000 0.871 155 G HN 1.018 nan 8.290 nan 0.000 0.603 156 D N -0.907 119.367 120.400 -0.211 0.000 3.216 156 D HA 0.323 4.963 4.640 -0.000 0.000 0.348 156 D C 0.241 176.491 176.300 -0.084 0.000 1.407 156 D CA 0.584 54.502 54.000 -0.137 0.000 0.744 156 D CB 0.178 40.901 40.800 -0.128 0.000 1.264 156 D HN 0.644 nan 8.370 nan 0.000 0.543 157 S N 0.248 115.887 115.700 -0.102 0.000 2.681 157 S HA 0.517 4.987 4.470 -0.000 0.000 0.313 157 S C 1.515 175.991 174.600 -0.206 0.000 1.137 157 S CA 0.479 58.619 58.200 -0.099 0.000 1.045 157 S CB -0.435 62.712 63.200 -0.088 0.000 1.208 157 S HN 0.551 nan 8.310 nan 0.000 0.523 158 G N 3.991 112.726 108.800 -0.110 0.000 2.693 158 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.354 158 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.354 158 G C 0.368 175.168 174.900 -0.166 0.000 1.207 158 G CA 0.563 45.601 45.100 -0.104 0.000 0.958 158 G HN 1.528 nan 8.290 nan 0.000 0.560 159 V N 2.894 122.655 119.914 -0.256 0.000 2.797 159 V HA 0.295 4.415 4.120 -0.000 0.000 0.264 159 V C 1.833 177.795 176.094 -0.219 0.000 0.949 159 V CA 0.278 62.432 62.300 -0.242 0.000 1.166 159 V CB -1.516 30.108 31.823 -0.331 0.000 0.901 159 V HN 1.425 nan 8.190 nan 0.000 0.464 160 G N 4.173 112.895 108.800 -0.130 0.000 2.349 160 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.232 160 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.232 160 G C 0.908 175.748 174.900 -0.101 0.000 1.240 160 G CA -0.082 44.958 45.100 -0.099 0.000 0.870 160 G HN 0.815 nan 8.290 nan 0.000 0.528 161 K N 1.420 121.766 120.400 -0.090 0.000 2.052 161 K HA -0.204 4.116 4.320 -0.000 0.000 0.215 161 K C 2.962 179.528 176.600 -0.058 0.000 1.053 161 K CA 2.071 58.312 56.287 -0.077 0.000 0.934 161 K CB -0.321 32.142 32.500 -0.061 0.000 0.717 161 K HN 0.405 nan 8.250 nan 0.000 0.450 162 S N 1.131 116.807 115.700 -0.040 0.000 2.372 162 S HA -0.224 4.246 4.470 -0.000 0.000 0.227 162 S C 1.846 176.430 174.600 -0.027 0.000 1.044 162 S CA 1.999 60.183 58.200 -0.026 0.000 1.050 162 S CB -0.367 62.825 63.200 -0.013 0.000 0.901 162 S HN 0.344 nan 8.310 nan 0.000 0.447 163 E N 0.651 120.833 120.200 -0.030 0.000 2.153 163 E HA -0.069 4.281 4.350 -0.000 0.000 0.194 163 E C 2.218 178.800 176.600 -0.030 0.000 0.988 163 E CA 1.442 57.830 56.400 -0.021 0.000 0.811 163 E CB -0.691 28.995 29.700 -0.024 0.000 0.746 163 E HN 0.444 nan 8.360 nan 0.000 0.466 164 T N 0.478 115.004 114.554 -0.047 0.000 2.812 164 T HA -0.072 4.278 4.350 -0.000 0.000 0.264 164 T C 2.004 176.673 174.700 -0.051 0.000 1.042 164 T CA 1.099 63.171 62.100 -0.047 0.000 1.140 164 T CB -0.382 68.451 68.868 -0.059 0.000 0.870 164 T HN 0.296 nan 8.240 nan 0.000 0.445 165 A N 1.271 124.057 122.820 -0.056 0.000 1.948 165 A HA -0.091 4.229 4.320 -0.000 0.000 0.220 165 A C 2.216 179.738 177.584 -0.103 0.000 1.177 165 A CA 1.381 53.377 52.037 -0.068 0.000 0.636 165 A CB -0.854 18.115 19.000 -0.052 0.000 0.815 165 A HN 0.387 nan 8.150 nan 0.000 0.449 166 L N -0.761 120.411 121.223 -0.084 0.000 2.109 166 L HA -0.072 4.268 4.340 -0.000 0.000 0.207 166 L C 2.353 179.136 176.870 -0.145 0.000 1.086 166 L CA 2.265 57.038 54.840 -0.112 0.000 0.760 166 L CB -0.359 41.700 42.059 0.001 0.000 0.910 166 L HN 0.537 nan 8.230 nan 0.000 0.437 167 E N -0.477 119.677 120.200 -0.076 0.000 2.072 167 E HA -0.175 4.175 4.350 -0.000 0.000 0.190 167 E C 2.164 178.711 176.600 -0.088 0.000 0.982 167 E CA 1.320 57.687 56.400 -0.055 0.000 0.803 167 E CB -0.330 29.360 29.700 -0.016 0.000 0.755 167 E HN 0.447 nan 8.360 nan 0.000 0.453 168 L N 0.324 121.504 121.223 -0.071 0.000 2.013 168 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 168 L C 2.651 179.438 176.870 -0.139 0.000 1.073 168 L CA 1.724 56.554 54.840 -0.018 0.000 0.753 168 L CB -0.914 41.140 42.059 -0.009 0.000 0.890 168 L HN 0.281 nan 8.230 nan 0.000 0.432 169 V N -3.217 116.527 119.914 -0.284 0.000 2.591 169 V HA -0.178 3.942 4.120 -0.000 0.000 0.249 169 V C 2.417 178.193 176.094 -0.529 0.000 1.053 169 V CA 1.120 63.153 62.300 -0.444 0.000 1.068 169 V CB -0.461 30.977 31.823 -0.643 0.000 0.689 169 V HN 0.381 nan 8.190 nan 0.000 0.462 170 Q N 1.258 120.757 119.800 -0.501 0.000 2.135 170 Q HA -0.138 4.201 4.340 -0.000 0.000 0.204 170 Q C 2.331 178.242 176.000 -0.150 0.000 0.981 170 Q CA 1.976 57.652 55.803 -0.211 0.000 0.856 170 Q CB -0.359 28.371 28.738 -0.013 0.000 0.902 170 Q HN 0.719 nan 8.270 nan 0.000 0.425 171 R N -1.311 119.063 120.500 -0.210 0.000 2.323 171 R HA 0.075 4.414 4.340 -0.000 0.000 0.198 171 R C 1.009 177.018 176.300 -0.484 0.000 0.988 171 R CA 0.591 56.533 56.100 -0.263 0.000 1.041 171 R CB 0.204 30.379 30.300 -0.208 0.000 0.926 171 R HN 0.357 nan 8.270 nan 0.000 0.476 172 G N 0.346 108.876 108.800 -0.451 0.000 2.154 172 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.186 172 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.186 172 G C -0.162 174.450 174.900 -0.480 0.000 1.000 172 G CA -0.528 44.320 45.100 -0.420 0.000 0.664 172 G HN 0.315 nan 8.290 nan 0.000 0.513 173 H N -0.503 118.436 119.070 -0.218 0.000 2.570 173 H HA 0.790 5.346 4.556 0.000 0.000 0.342 173 H C 0.273 175.489 175.328 -0.186 0.000 1.245 173 H CA -0.450 55.464 56.048 -0.224 0.000 1.318 173 H CB 1.061 30.663 29.762 -0.267 0.000 1.694 173 H HN 0.141 nan 8.280 nan 0.000 0.592 174 R N 0.577 121.073 120.500 -0.007 0.000 2.494 174 R HA 0.255 4.595 4.340 -0.000 0.000 0.305 174 R C -0.927 175.337 176.300 -0.060 0.000 0.959 174 R CA -0.882 55.181 56.100 -0.060 0.000 0.864 174 R CB 1.069 31.344 30.300 -0.043 0.000 1.159 174 R HN 0.291 nan 8.270 nan 0.000 0.446 175 L N 4.514 125.689 121.223 -0.079 0.000 2.319 175 L HA 0.268 4.607 4.340 -0.000 0.000 0.280 175 L C 0.093 176.988 176.870 0.041 0.000 1.099 175 L CA 0.520 55.344 54.840 -0.026 0.000 0.828 175 L CB 0.609 42.658 42.059 -0.017 0.000 1.150 175 L HN 0.768 nan 8.230 nan 0.000 0.442 176 I N 4.442 125.051 120.570 0.065 0.000 2.512 176 I HA 0.382 4.552 4.170 -0.000 0.000 0.247 176 I C 0.699 176.895 176.117 0.131 0.000 1.094 176 I CA 1.133 62.508 61.300 0.126 0.000 1.427 176 I CB -0.306 37.727 38.000 0.056 0.000 1.149 176 I HN 0.738 nan 8.210 nan 0.000 0.438 177 A N -0.790 122.066 122.820 0.059 0.000 2.594 177 A HA 0.548 4.868 4.320 -0.000 0.000 0.296 177 A C -1.738 175.851 177.584 0.010 0.000 1.061 177 A CA -0.610 51.440 52.037 0.022 0.000 0.689 177 A CB 1.155 20.151 19.000 -0.007 0.000 1.280 177 A HN 0.010 nan 8.150 nan 0.000 0.406 178 D N 0.305 120.705 120.400 0.000 0.000 2.269 178 D HA 0.478 5.118 4.640 -0.000 0.000 0.244 178 D C 0.212 176.495 176.300 -0.028 0.000 0.992 178 D CA 0.479 54.475 54.000 -0.006 0.000 0.894 178 D CB 1.641 42.440 40.800 -0.003 0.000 1.248 178 D HN 0.525 nan 8.370 nan 0.000 0.468 179 D N 0.163 120.546 120.400 -0.029 0.000 3.624 179 D HA -0.245 4.395 4.640 -0.000 0.000 0.198 179 D C 0.346 176.549 176.300 -0.161 0.000 1.553 179 D CA 1.334 55.254 54.000 -0.133 0.000 2.254 179 D CB -0.214 40.494 40.800 -0.154 0.000 1.308 179 D HN 0.532 nan 8.370 nan 0.000 0.404 180 R N 0.996 121.443 120.500 -0.088 0.000 2.487 180 R HA 0.440 4.780 4.340 -0.000 0.000 0.288 180 R C -1.361 174.920 176.300 -0.031 0.000 1.394 180 R CA -0.312 55.747 56.100 -0.068 0.000 1.155 180 R CB 0.682 30.940 30.300 -0.071 0.000 1.156 180 R HN -0.075 nan 8.270 nan 0.000 0.553 181 V N 3.733 123.641 119.914 -0.010 0.000 2.394 181 V HA 0.215 4.335 4.120 -0.000 0.000 0.282 181 V C 0.112 176.223 176.094 0.027 0.000 1.031 181 V CA -0.636 61.668 62.300 0.007 0.000 0.881 181 V CB 1.633 33.462 31.823 0.009 0.000 0.982 181 V HN 0.601 nan 8.190 nan 0.000 0.451 182 D N 3.999 124.425 120.400 0.043 0.000 2.522 182 D HA 0.185 4.825 4.640 -0.000 0.000 0.218 182 D C 0.071 176.452 176.300 0.134 0.000 1.149 182 D CA 0.064 54.117 54.000 0.088 0.000 0.981 182 D CB 1.396 42.248 40.800 0.088 0.000 1.041 182 D HN 0.272 nan 8.370 nan 0.000 0.518 183 V N 3.163 123.156 119.914 0.131 0.000 2.673 183 V HA 0.003 4.123 4.120 -0.000 0.000 0.303 183 V C 0.006 176.319 176.094 0.364 0.000 1.046 183 V CA 0.512 62.912 62.300 0.166 0.000 1.126 183 V CB -0.361 31.556 31.823 0.157 0.000 0.934 183 V HN 0.378 nan 8.190 nan 0.000 0.487 184 Y N 2.090 122.493 120.300 0.172 0.000 2.638 184 Y HA 0.611 5.161 4.550 -0.000 0.000 0.335 184 Y C -0.835 174.970 175.900 -0.159 0.000 1.155 184 Y CA -1.512 56.594 58.100 0.011 0.000 1.046 184 Y CB 1.622 40.044 38.460 -0.063 0.000 1.303 184 Y HN 0.507 nan 8.280 nan 0.000 0.460 185 Q N 2.980 122.679 119.800 -0.168 0.000 2.307 185 Q HA 0.335 4.675 4.340 -0.000 0.000 0.262 185 Q C -0.766 175.265 176.000 0.050 0.000 0.961 185 Q CA -0.619 55.086 55.803 -0.164 0.000 0.882 185 Q CB 1.898 30.427 28.738 -0.349 0.000 1.264 185 Q HN 0.927 nan 8.270 nan 0.000 0.446 186 Q N 1.913 121.731 119.800 0.030 0.000 2.394 186 Q HA 0.109 4.449 4.340 -0.000 0.000 0.166 186 Q C -0.563 175.446 176.000 0.016 0.000 1.037 186 Q CA -0.616 55.229 55.803 0.071 0.000 1.023 186 Q CB 0.503 29.277 28.738 0.059 0.000 2.067 186 Q HN 0.801 nan 8.270 nan 0.000 0.502 187 D N 0.911 121.322 120.400 0.019 0.000 2.749 187 D HA -0.205 4.435 4.640 -0.000 0.000 0.222 187 D C 0.445 176.751 176.300 0.010 0.000 1.131 187 D CA 0.533 54.540 54.000 0.012 0.000 0.845 187 D CB 0.396 41.204 40.800 0.014 0.000 1.196 187 D HN 0.604 nan 8.370 nan 0.000 0.503 188 E N 1.534 121.741 120.200 0.012 0.000 2.217 188 E HA -0.346 4.004 4.350 -0.000 0.000 0.219 188 E C 1.933 178.548 176.600 0.026 0.000 1.070 188 E CA 2.522 58.934 56.400 0.019 0.000 0.889 188 E CB -0.133 29.579 29.700 0.021 0.000 0.768 188 E HN 0.804 nan 8.360 nan 0.000 0.465 189 Q N -0.385 119.430 119.800 0.024 0.000 2.398 189 Q HA 0.041 4.381 4.340 -0.000 0.000 0.204 189 Q C 0.237 176.254 176.000 0.028 0.000 0.932 189 Q CA 0.671 56.492 55.803 0.030 0.000 0.916 189 Q CB 0.416 29.172 28.738 0.029 0.000 1.024 189 Q HN -0.093 nan 8.270 nan 0.000 0.504 190 T N 1.534 116.096 114.554 0.014 0.000 2.792 190 T HA 0.591 4.940 4.350 -0.000 0.000 0.280 190 T C -0.643 174.038 174.700 -0.032 0.000 0.990 190 T CA -0.554 61.545 62.100 -0.002 0.000 0.960 190 T CB 1.383 70.249 68.868 -0.003 0.000 0.939 190 T HN 0.109 nan 8.240 nan 0.000 0.439 191 I N 2.569 123.112 120.570 -0.046 0.000 2.460 191 I HA 0.554 4.723 4.170 -0.000 0.000 0.298 191 I C -0.499 175.512 176.117 -0.177 0.000 0.989 191 I CA -1.014 60.234 61.300 -0.087 0.000 1.173 191 I CB 1.906 39.897 38.000 -0.016 0.000 1.338 191 I HN 0.265 nan 8.210 nan 0.000 0.456 192 V N 3.961 123.664 119.914 -0.351 0.000 2.495 192 V HA 0.633 4.753 4.120 -0.000 0.000 0.298 192 V C 0.297 176.194 176.094 -0.327 0.000 1.031 192 V CA -0.546 61.481 62.300 -0.455 0.000 0.871 192 V CB 1.734 32.986 31.823 -0.952 0.000 0.988 192 V HN 0.877 nan 8.190 nan 0.000 0.432 193 G N 2.788 111.482 108.800 -0.175 0.000 2.372 193 G HA2 0.747 4.707 3.960 -0.000 0.000 0.323 193 G HA3 0.747 4.707 3.960 -0.000 0.000 0.323 193 G C -0.510 174.361 174.900 -0.048 0.000 1.152 193 G CA -0.029 45.022 45.100 -0.081 0.000 0.906 193 G HN 1.096 nan 8.290 nan 0.000 0.460 194 A N 1.166 123.989 122.820 0.007 0.000 2.430 194 A HA 0.927 5.247 4.320 -0.000 0.000 0.300 194 A C 0.121 177.725 177.584 0.033 0.000 1.124 194 A CA -0.281 51.782 52.037 0.044 0.000 0.766 194 A CB 1.531 20.600 19.000 0.114 0.000 1.328 194 A HN 1.807 nan 8.150 nan 0.000 0.424 195 A N 2.008 124.840 122.820 0.022 0.000 2.328 195 A HA 0.676 4.996 4.320 -0.000 0.000 0.284 195 A C -2.268 175.294 177.584 -0.037 0.000 1.160 195 A CA -1.454 50.561 52.037 -0.037 0.000 0.818 195 A CB -0.528 18.408 19.000 -0.108 0.000 1.087 195 A HN 0.598 nan 8.150 nan 0.000 0.504 196 P HA 0.024 nan 4.420 nan 0.000 0.264 196 P C -1.929 175.334 177.300 -0.061 0.000 1.179 196 P CA -0.729 62.344 63.100 -0.045 0.000 0.763 196 P CB 0.126 31.792 31.700 -0.056 0.000 0.806 197 P HA -0.043 nan 4.420 nan 0.000 0.223 197 P C 0.751 178.025 177.300 -0.043 0.000 1.151 197 P CA 1.322 64.402 63.100 -0.034 0.000 0.787 197 P CB 0.108 31.797 31.700 -0.018 0.000 0.788 198 I N -2.121 118.421 120.570 -0.047 0.000 2.441 198 I HA 0.233 4.403 4.170 -0.000 0.000 0.295 198 I C 0.240 176.321 176.117 -0.059 0.000 0.994 198 I CA -1.361 59.913 61.300 -0.043 0.000 1.144 198 I CB 1.168 39.151 38.000 -0.029 0.000 1.314 198 I HN -0.145 nan 8.210 nan 0.000 0.445 199 L N 4.809 126.002 121.223 -0.050 0.000 3.854 199 L HA -0.268 4.072 4.340 -0.000 0.000 0.460 199 L C 1.533 178.347 176.870 -0.093 0.000 1.228 199 L CA 0.696 55.508 54.840 -0.048 0.000 0.760 199 L CB -1.906 40.135 42.059 -0.030 0.000 1.597 199 L HN 0.866 nan 8.230 nan 0.000 0.852 200 S N -1.956 113.635 115.700 -0.182 0.000 2.402 200 S HA -0.089 4.381 4.470 -0.000 0.000 0.229 200 S C 1.067 175.384 174.600 -0.472 0.000 1.021 200 S CA 1.116 59.077 58.200 -0.399 0.000 0.974 200 S CB -0.100 62.721 63.200 -0.632 0.000 0.800 200 S HN 0.670 nan 8.310 nan 0.000 0.484 201 H N 0.533 119.609 119.070 0.010 0.000 2.587 201 H HA 0.532 5.088 4.556 -0.000 0.000 0.245 201 H C -0.560 174.780 175.328 0.020 0.000 1.238 201 H CA -0.401 55.655 56.048 0.014 0.000 0.963 201 H CB -0.018 29.756 29.762 0.020 0.000 1.904 201 H HN 0.306 nan 8.280 nan 0.000 0.584 202 L N 1.641 122.913 121.223 0.082 0.000 2.330 202 L HA 0.581 4.921 4.340 -0.000 0.000 0.271 202 L C -0.169 176.727 176.870 0.043 0.000 1.013 202 L CA -0.958 53.917 54.840 0.059 0.000 0.816 202 L CB 2.911 44.987 42.059 0.028 0.000 1.287 202 L HN 0.142 nan 8.230 nan 0.000 0.435 203 L N 0.250 121.498 121.223 0.041 0.000 2.582 203 L HA 0.572 4.912 4.340 -0.000 0.000 0.257 203 L C -1.680 175.206 176.870 0.026 0.000 0.974 203 L CA -0.556 54.301 54.840 0.029 0.000 0.851 203 L CB 2.653 44.732 42.059 0.034 0.000 1.424 203 L HN 0.642 nan 8.230 nan 0.000 0.412 204 E N 3.458 123.666 120.200 0.015 0.000 2.158 204 E HA 0.451 4.801 4.350 -0.000 0.000 0.271 204 E C -1.578 175.029 176.600 0.012 0.000 0.911 204 E CA -0.737 55.670 56.400 0.012 0.000 0.767 204 E CB 1.938 31.640 29.700 0.004 0.000 1.120 204 E HN 0.577 nan 8.360 nan 0.000 0.405 205 I N 4.341 124.920 120.570 0.016 0.000 2.389 205 I HA 0.311 4.481 4.170 -0.000 0.000 0.288 205 I C 0.703 176.826 176.117 0.009 0.000 0.999 205 I CA -0.737 60.571 61.300 0.014 0.000 1.129 205 I CB 1.229 39.243 38.000 0.024 0.000 1.288 205 I HN 0.452 nan 8.210 nan 0.000 0.444 206 R N 3.595 124.098 120.500 0.005 0.000 2.486 206 R HA 0.217 4.557 4.340 -0.000 0.000 0.303 206 R C 1.230 177.533 176.300 0.005 0.000 0.958 206 R CA 1.509 57.611 56.100 0.003 0.000 1.077 206 R CB 0.165 30.466 30.300 0.001 0.000 0.921 206 R HN 1.012 nan 8.270 nan 0.000 0.406 207 G N 2.869 111.671 108.800 0.004 0.000 2.420 207 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.221 207 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.221 207 G C 0.659 175.562 174.900 0.005 0.000 1.117 207 G CA 0.160 45.263 45.100 0.004 0.000 0.657 207 G HN 0.537 nan 8.290 nan 0.000 0.512 208 L N 1.442 122.669 121.223 0.007 0.000 2.416 208 L HA 0.442 4.782 4.340 -0.000 0.000 0.216 208 L C 2.033 178.907 176.870 0.007 0.000 1.098 208 L CA 0.989 55.833 54.840 0.007 0.000 0.840 208 L CB -0.556 41.510 42.059 0.012 0.000 0.981 208 L HN 1.320 nan 8.230 nan 0.000 0.462 209 G N 0.914 109.718 108.800 0.007 0.000 2.553 209 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.242 209 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.242 209 G C -0.207 174.700 174.900 0.011 0.000 1.277 209 G CA -0.601 44.503 45.100 0.007 0.000 0.910 209 G HN -0.052 nan 8.290 nan 0.000 0.576 210 I N 1.769 122.346 120.570 0.010 0.000 2.452 210 I HA 0.420 4.589 4.170 -0.000 0.000 0.287 210 I C 0.880 177.010 176.117 0.022 0.000 1.079 210 I CA -0.078 61.232 61.300 0.015 0.000 1.387 210 I CB -0.270 37.736 38.000 0.011 0.000 1.404 210 I HN 0.680 nan 8.210 nan 0.000 0.522 211 I N 3.040 123.631 120.570 0.035 0.000 2.693 211 I HA 0.564 4.734 4.170 -0.000 0.000 0.303 211 I C -0.354 175.800 176.117 0.063 0.000 1.025 211 I CA -0.763 60.563 61.300 0.044 0.000 1.086 211 I CB 1.659 39.692 38.000 0.055 0.000 1.268 211 I HN 0.330 nan 8.210 nan 0.000 0.440 212 D N 3.900 124.337 120.400 0.061 0.000 2.443 212 D HA 0.340 4.980 4.640 -0.000 0.000 0.221 212 D C 0.855 177.223 176.300 0.114 0.000 1.097 212 D CA -0.418 53.630 54.000 0.080 0.000 0.865 212 D CB 1.418 42.252 40.800 0.058 0.000 1.034 212 D HN 0.423 nan 8.370 nan 0.000 0.511 213 V N 4.653 124.661 119.914 0.156 0.000 2.250 213 V HA -0.303 3.816 4.120 -0.000 0.000 0.250 213 V C 2.456 178.669 176.094 0.199 0.000 1.060 213 V CA 2.146 64.584 62.300 0.230 0.000 1.030 213 V CB -0.680 31.217 31.823 0.124 0.000 0.643 213 V HN 0.710 nan 8.190 nan 0.000 0.445 214 M N -0.108 119.550 119.600 0.096 0.000 2.296 214 M HA -0.145 4.335 4.480 -0.000 0.000 0.265 214 M C 1.948 178.280 176.300 0.052 0.000 1.064 214 M CA 1.663 56.991 55.300 0.048 0.000 1.109 214 M CB -0.270 32.332 32.600 0.003 0.000 1.396 214 M HN 0.388 nan 8.290 nan 0.000 0.430 215 N N 0.332 119.061 118.700 0.048 0.000 2.333 215 N HA 0.007 4.747 4.740 -0.000 0.000 0.178 215 N C 1.518 177.011 175.510 -0.029 0.000 1.018 215 N CA 0.899 53.957 53.050 0.013 0.000 0.882 215 N CB 0.007 38.502 38.487 0.012 0.000 0.984 215 N HN 0.402 nan 8.380 nan 0.000 0.434 216 L N -1.398 119.802 121.223 -0.039 0.000 2.102 216 L HA 0.063 4.403 4.340 -0.000 0.000 0.202 216 L C 1.077 177.725 176.870 -0.369 0.000 1.076 216 L CA 0.837 55.535 54.840 -0.235 0.000 0.761 216 L CB -0.206 41.657 42.059 -0.326 0.000 0.921 216 L HN 0.046 nan 8.230 nan 0.000 0.444 217 F N -0.569 119.364 119.950 -0.027 0.000 2.704 217 F HA 0.365 4.892 4.527 -0.000 0.000 0.304 217 F C 1.381 177.157 175.800 -0.039 0.000 1.094 217 F CA 0.398 58.377 58.000 -0.035 0.000 1.275 217 F CB 0.381 39.355 39.000 -0.043 0.000 1.073 217 F HN 0.134 nan 8.300 nan 0.000 0.586 218 G N 0.753 109.620 108.800 0.112 0.000 2.660 218 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.215 218 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.215 218 G C 0.631 175.553 174.900 0.036 0.000 1.345 218 G CA -0.386 44.745 45.100 0.051 0.000 0.877 218 G HN 0.409 nan 8.290 nan 0.000 0.549 219 A N -0.517 122.310 122.820 0.011 0.000 2.178 219 A HA 0.518 4.838 4.320 -0.000 0.000 0.211 219 A C 2.440 180.010 177.584 -0.023 0.000 1.157 219 A CA 1.774 53.802 52.037 -0.014 0.000 0.780 219 A CB -0.373 18.623 19.000 -0.008 0.000 0.828 219 A HN 2.274 nan 8.150 nan 0.000 0.476 220 G N -1.265 107.530 108.800 -0.009 0.000 2.956 220 G HA2 0.277 4.237 3.960 -0.000 0.000 0.207 220 G HA3 0.277 4.237 3.960 -0.000 0.000 0.207 220 G C 0.854 175.728 174.900 -0.043 0.000 1.162 220 G CA 0.827 45.916 45.100 -0.019 0.000 0.796 220 G HN 0.720 nan 8.290 nan 0.000 0.527 221 A N -0.518 122.269 122.820 -0.056 0.000 2.508 221 A HA 0.599 4.919 4.320 -0.000 0.000 0.250 221 A C 0.416 177.906 177.584 -0.158 0.000 1.208 221 A CA 0.545 52.521 52.037 -0.101 0.000 0.960 221 A CB 0.422 19.371 19.000 -0.085 0.000 1.099 221 A HN 0.716 nan 8.150 nan 0.000 0.542 222 V N -3.073 116.718 119.914 -0.206 0.000 3.040 222 V HA 0.866 4.986 4.120 -0.000 0.000 0.312 222 V C -0.713 175.238 176.094 -0.238 0.000 1.115 222 V CA -1.166 60.897 62.300 -0.394 0.000 0.998 222 V CB 1.795 33.063 31.823 -0.924 0.000 1.042 222 V HN 0.324 nan 8.190 nan 0.000 0.433 223 R N 0.514 120.932 120.500 -0.136 0.000 2.604 223 R HA 0.452 4.792 4.340 -0.000 0.000 0.270 223 R C 0.227 176.616 176.300 0.148 0.000 1.052 223 R CA -0.558 55.550 56.100 0.012 0.000 0.902 223 R CB 2.384 32.689 30.300 0.008 0.000 1.233 223 R HN 0.870 nan 8.270 nan 0.000 0.455 224 E N 1.041 121.319 120.200 0.131 0.000 2.107 224 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 224 E C -0.239 176.415 176.600 0.090 0.000 0.982 224 E CA 1.427 57.908 56.400 0.134 0.000 0.809 224 E CB 0.155 29.914 29.700 0.099 0.000 0.756 224 E HN 0.657 nan 8.360 nan 0.000 0.459 225 D N -2.172 118.266 120.400 0.064 0.000 2.653 225 D HA 0.250 4.890 4.640 -0.000 0.000 0.258 225 D C -0.770 175.537 176.300 0.012 0.000 1.252 225 D CA -0.600 53.422 54.000 0.036 0.000 0.777 225 D CB 1.615 42.440 40.800 0.041 0.000 1.339 225 D HN -0.133 nan 8.370 nan 0.000 0.422 226 T N -1.012 113.532 114.554 -0.017 0.000 2.889 226 T HA 0.587 4.937 4.350 -0.000 0.000 0.315 226 T C -0.621 174.042 174.700 -0.062 0.000 1.291 226 T CA -0.175 61.910 62.100 -0.026 0.000 1.028 226 T CB 1.187 70.043 68.868 -0.020 0.000 1.235 226 T HN 0.752 nan 8.240 nan 0.000 0.491 227 T N 2.131 116.651 114.554 -0.056 0.000 2.903 227 T HA 0.483 4.833 4.350 -0.000 0.000 0.314 227 T C 0.338 174.999 174.700 -0.064 0.000 1.078 227 T CA -0.479 61.577 62.100 -0.072 0.000 1.114 227 T CB -0.091 68.753 68.868 -0.039 0.000 0.987 227 T HN 0.536 nan 8.240 nan 0.000 0.548 228 I N 2.798 123.322 120.570 -0.075 0.000 2.328 228 I HA 0.192 4.362 4.170 -0.000 0.000 0.287 228 I C 0.660 176.721 176.117 -0.093 0.000 1.012 228 I CA -0.706 60.544 61.300 -0.082 0.000 1.195 228 I CB 1.600 39.554 38.000 -0.076 0.000 1.350 228 I HN 0.761 nan 8.210 nan 0.000 0.464 229 S N 5.865 121.482 115.700 -0.139 0.000 2.517 229 S HA 0.256 4.726 4.470 -0.000 0.000 0.214 229 S C 0.032 174.343 174.600 -0.481 0.000 0.991 229 S CA -0.076 57.999 58.200 -0.208 0.000 0.906 229 S CB 0.140 63.271 63.200 -0.115 0.000 0.789 229 S HN 0.556 nan 8.310 nan 0.000 0.513 230 L N 0.342 121.328 121.223 -0.395 0.000 2.643 230 L HA 0.537 4.877 4.340 -0.000 0.000 0.256 230 L C -2.247 174.487 176.870 -0.227 0.000 0.931 230 L CA -0.436 54.139 54.840 -0.440 0.000 0.895 230 L CB 1.190 42.848 42.059 -0.669 0.000 1.430 230 L HN -0.009 nan 8.230 nan 0.000 0.419 231 I N 4.571 125.050 120.570 -0.151 0.000 2.465 231 I HA 0.609 4.779 4.170 -0.000 0.000 0.291 231 I C -0.993 175.094 176.117 -0.049 0.000 1.014 231 I CA -1.042 60.208 61.300 -0.082 0.000 1.093 231 I CB 2.123 40.096 38.000 -0.045 0.000 1.267 231 I HN 0.326 nan 8.210 nan 0.000 0.431 232 V N 5.157 125.051 119.914 -0.034 0.000 2.349 232 V HA 0.206 4.326 4.120 -0.000 0.000 0.284 232 V C -0.388 175.729 176.094 0.039 0.000 1.014 232 V CA -0.592 61.710 62.300 0.004 0.000 0.826 232 V CB 1.177 32.991 31.823 -0.015 0.000 1.009 232 V HN 0.671 nan 8.190 nan 0.000 0.431 233 H N 5.626 124.678 119.070 -0.030 0.000 2.820 233 H HA 0.539 5.095 4.556 -0.000 0.000 0.278 233 H C -0.376 174.944 175.328 -0.013 0.000 1.142 233 H CA -0.731 55.299 56.048 -0.029 0.000 1.346 233 H CB 0.611 30.356 29.762 -0.028 0.000 1.438 233 H HN 0.591 nan 8.280 nan 0.000 0.473 234 L N 4.482 125.788 121.223 0.139 0.000 2.410 234 L HA 0.170 4.510 4.340 -0.000 0.000 0.273 234 L C 0.325 177.360 176.870 0.274 0.000 1.152 234 L CA 0.226 55.159 54.840 0.155 0.000 0.855 234 L CB 0.729 42.796 42.059 0.014 0.000 1.129 234 L HN 0.696 nan 8.230 nan 0.000 0.463 251 Q N 0.015 119.826 119.800 0.018 0.000 2.624 251 Q HA 0.237 4.576 4.340 -0.000 0.000 0.256 251 Q C -0.343 175.671 176.000 0.023 0.000 1.119 251 Q CA 1.223 57.034 55.803 0.014 0.000 0.995 251 Q CB 0.325 29.063 28.738 0.000 0.000 1.318 251 Q HN 0.540 nan 8.270 nan 0.000 0.534 252 T N -0.281 114.285 114.554 0.019 0.000 3.688 252 T HA 0.031 4.381 4.350 -0.000 0.000 0.235 252 T C -1.103 173.607 174.700 0.018 0.000 0.649 252 T CA -0.437 61.677 62.100 0.023 0.000 1.302 252 T CB 0.170 69.057 68.868 0.032 0.000 1.026 252 T HN 0.585 nan 8.240 nan 0.000 0.551 253 Q N 2.672 122.481 119.800 0.015 0.000 2.414 253 Q HA 0.369 4.709 4.340 -0.000 0.000 0.288 253 Q C -1.017 174.991 176.000 0.012 0.000 1.086 253 Q CA 0.241 56.051 55.803 0.013 0.000 0.943 253 Q CB 0.523 29.270 28.738 0.015 0.000 1.282 253 Q HN 0.639 nan 8.270 nan 0.000 0.438 254 L N 4.025 125.254 121.223 0.009 0.000 2.346 254 L HA 0.585 4.925 4.340 -0.000 0.000 0.274 254 L C -0.893 175.981 176.870 0.007 0.000 1.007 254 L CA -0.326 54.523 54.840 0.015 0.000 0.818 254 L CB 1.868 43.937 42.059 0.015 0.000 1.284 254 L HN 0.650 nan 8.230 nan 0.000 0.424 255 I N 3.328 123.917 120.570 0.031 0.000 2.571 255 I HA 0.285 4.455 4.170 -0.000 0.000 0.289 255 I C -0.540 175.662 176.117 0.143 0.000 1.115 255 I CA -0.462 60.859 61.300 0.036 0.000 1.045 255 I CB 1.652 39.683 38.000 0.052 0.000 1.238 255 I HN 0.520 nan 8.210 nan 0.000 0.424 256 F N 4.869 124.831 119.950 0.019 0.000 3.079 256 F HA -0.294 4.233 4.527 -0.000 0.000 0.274 256 F C 0.117 175.931 175.800 0.023 0.000 0.940 256 F CA 1.048 59.064 58.000 0.026 0.000 0.932 256 F CB -1.071 37.952 39.000 0.038 0.000 0.891 256 F HN 0.691 nan 8.300 nan 0.000 0.722 257 D N -1.110 119.381 120.400 0.151 0.000 3.133 257 D HA -0.105 4.534 4.640 -0.000 0.000 0.239 257 D C -0.664 175.701 176.300 0.107 0.000 1.136 257 D CA 0.769 54.834 54.000 0.107 0.000 0.898 257 D CB -1.355 39.506 40.800 0.101 0.000 0.959 257 D HN 0.180 nan 8.370 nan 0.000 0.415 258 V N 1.121 121.090 119.914 0.091 0.000 2.752 258 V HA 0.339 4.459 4.120 -0.000 0.000 0.302 258 V C -2.215 173.912 176.094 0.054 0.000 1.133 258 V CA -1.403 60.940 62.300 0.072 0.000 0.919 258 V CB 2.706 34.576 31.823 0.079 0.000 1.026 258 V HN 0.049 nan 8.190 nan 0.000 0.429 259 P HA 0.229 nan 4.420 nan 0.000 0.276 259 P C -0.705 176.620 177.300 0.042 0.000 1.253 259 P CA 0.074 63.198 63.100 0.041 0.000 0.766 259 P CB 1.305 33.030 31.700 0.041 0.000 0.845 260 V N 7.201 127.133 119.914 0.031 0.000 2.370 260 V HA 0.261 4.381 4.120 -0.000 0.000 0.283 260 V C -2.065 174.038 176.094 0.014 0.000 1.023 260 V CA -2.258 60.053 62.300 0.017 0.000 0.857 260 V CB 1.372 33.193 31.823 -0.003 0.000 0.985 260 V HN 0.439 nan 8.190 nan 0.000 0.443 261 P HA 0.143 nan 4.420 nan 0.000 0.264 261 P C -0.722 176.562 177.300 -0.028 0.000 1.193 261 P CA 0.182 63.310 63.100 0.046 0.000 0.763 261 P CB 0.352 32.146 31.700 0.158 0.000 0.810 262 K N 3.826 124.229 120.400 0.005 0.000 2.498 262 K HA 0.646 4.966 4.320 -0.000 0.000 0.254 262 K C -1.272 175.337 176.600 0.016 0.000 0.933 262 K CA -1.000 55.284 56.287 -0.006 0.000 0.806 262 K CB 1.390 33.894 32.500 0.006 0.000 1.301 262 K HN 0.432 nan 8.250 nan 0.000 0.432 263 I N -0.754 119.826 120.570 0.015 0.000 2.934 263 I HA 0.525 4.695 4.170 -0.000 0.000 0.306 263 I C -1.211 174.924 176.117 0.031 0.000 1.110 263 I CA -0.347 60.969 61.300 0.026 0.000 1.019 263 I CB 2.666 40.688 38.000 0.038 0.000 1.227 263 I HN 0.444 nan 8.210 nan 0.000 0.434 264 T N 4.194 118.758 114.554 0.018 0.000 2.771 264 T HA 0.551 4.901 4.350 -0.000 0.000 0.281 264 T C -0.545 174.173 174.700 0.030 0.000 0.982 264 T CA -0.459 61.646 62.100 0.009 0.000 0.978 264 T CB 1.525 70.351 68.868 -0.070 0.000 0.930 264 T HN 0.434 nan 8.240 nan 0.000 0.447 265 V N 6.745 126.699 119.914 0.066 0.000 2.294 265 V HA 0.291 4.411 4.120 -0.000 0.000 0.272 265 V C -2.004 174.149 176.094 0.099 0.000 1.027 265 V CA -2.091 60.255 62.300 0.075 0.000 0.823 265 V CB 1.057 32.932 31.823 0.087 0.000 1.030 265 V HN 0.707 nan 8.190 nan 0.000 0.457 266 P HA -0.005 nan 4.420 nan 0.000 0.263 266 P C -0.100 177.253 177.300 0.088 0.000 1.345 266 P CA -0.009 63.129 63.100 0.063 0.000 1.119 266 P CB -0.099 31.609 31.700 0.013 0.000 1.363 267 F N 3.855 123.816 119.950 0.018 0.000 2.629 267 F HA 0.053 4.580 4.527 -0.000 0.000 0.369 267 F C 0.674 176.480 175.800 0.010 0.000 1.125 267 F CA 0.540 58.549 58.000 0.015 0.000 1.330 267 F CB 0.562 39.573 39.000 0.019 0.000 1.071 267 F HN 0.184 nan 8.300 nan 0.000 0.595 268 K N 7.423 127.238 120.400 -0.974 0.000 2.729 268 K HA 0.437 4.757 4.320 -0.000 0.000 0.269 268 K C -0.530 175.586 176.600 -0.806 0.000 1.065 268 K CA -0.242 55.640 56.287 -0.674 0.000 1.000 268 K CB 0.851 33.176 32.500 -0.293 0.000 1.283 268 K HN 0.866 nan 8.250 nan 0.000 0.491 269 V N 0.540 119.970 119.914 -0.806 0.000 2.102 269 V HA -0.289 3.831 4.120 -0.000 0.000 0.121 269 V C 0.780 176.685 176.094 -0.315 0.000 2.705 269 V CA 0.687 62.734 62.300 -0.421 0.000 2.040 269 V CB -1.449 30.271 31.823 -0.170 0.000 1.194 269 V HN 0.944 nan 8.190 nan 0.000 0.445 270 G N 1.988 110.752 108.800 -0.060 0.000 2.384 270 G HA2 0.264 4.223 3.960 -0.000 0.000 0.289 270 G HA3 0.264 4.223 3.960 -0.000 0.000 0.289 270 G C 0.264 175.164 174.900 -0.000 0.000 0.823 270 G CA 0.779 45.896 45.100 0.028 0.000 1.740 270 G HN 1.375 nan 8.290 nan 0.000 0.422 271 R N 2.365 122.905 120.500 0.066 0.000 2.604 271 R HA 0.185 4.525 4.340 -0.000 0.000 0.281 271 R C -1.235 175.168 176.300 0.172 0.000 1.020 271 R CA -0.947 55.193 56.100 0.066 0.000 0.899 271 R CB 1.154 31.435 30.300 -0.031 0.000 1.205 271 R HN 0.354 nan 8.270 nan 0.000 0.450 272 N N 5.630 124.395 118.700 0.108 0.000 2.401 272 N HA 0.071 4.811 4.740 -0.000 0.000 0.255 272 N C 0.808 176.379 175.510 0.101 0.000 1.110 272 N CA -0.039 53.072 53.050 0.102 0.000 0.949 272 N CB 0.916 39.443 38.487 0.066 0.000 1.110 272 N HN 0.664 nan 8.380 nan 0.000 0.490 273 L N 3.419 124.704 121.223 0.104 0.000 2.131 273 L HA -0.057 4.283 4.340 -0.000 0.000 0.206 273 L C 2.501 179.397 176.870 0.044 0.000 1.087 273 L CA 0.792 55.680 54.840 0.081 0.000 0.767 273 L CB -0.487 41.599 42.059 0.046 0.000 0.917 273 L HN 0.567 nan 8.230 nan 0.000 0.441 274 A N 0.834 123.674 122.820 0.033 0.000 1.903 274 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 274 A C 2.163 179.771 177.584 0.041 0.000 1.191 274 A CA 1.889 53.942 52.037 0.025 0.000 0.638 274 A CB -0.603 18.412 19.000 0.026 0.000 0.823 274 A HN 0.260 nan 8.150 nan 0.000 0.451 275 I N 0.200 120.801 120.570 0.052 0.000 2.179 275 I HA -0.194 3.976 4.170 -0.000 0.000 0.242 275 I C 2.348 178.499 176.117 0.058 0.000 1.088 275 I CA 0.907 62.244 61.300 0.061 0.000 1.357 275 I CB -1.099 36.933 38.000 0.054 0.000 1.051 275 I HN 0.239 nan 8.210 nan 0.000 0.409 276 I N 0.321 120.923 120.570 0.053 0.000 2.315 276 I HA -0.235 3.934 4.170 -0.000 0.000 0.248 276 I C 2.636 178.778 176.117 0.042 0.000 1.117 276 I CA 1.479 62.809 61.300 0.049 0.000 1.404 276 I CB -0.947 37.087 38.000 0.057 0.000 1.071 276 I HN 0.166 nan 8.210 nan 0.000 0.419 277 I N 0.412 120.999 120.570 0.028 0.000 2.286 277 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 277 I C 2.454 178.569 176.117 -0.003 0.000 1.104 277 I CA 0.864 62.165 61.300 0.002 0.000 1.397 277 I CB -0.295 37.690 38.000 -0.025 0.000 1.072 277 I HN 0.213 nan 8.210 nan 0.000 0.417 278 E N 0.612 120.815 120.200 0.006 0.000 2.035 278 E HA -0.256 4.094 4.350 -0.000 0.000 0.204 278 E C 2.267 178.937 176.600 0.117 0.000 1.025 278 E CA 2.253 58.690 56.400 0.063 0.000 0.835 278 E CB -0.158 29.628 29.700 0.143 0.000 0.764 278 E HN 0.263 nan 8.360 nan 0.000 0.457 279 V N 1.244 121.213 119.914 0.093 0.000 2.332 279 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 279 V C 2.319 178.457 176.094 0.074 0.000 1.055 279 V CA 1.865 64.210 62.300 0.076 0.000 1.038 279 V CB -1.016 30.838 31.823 0.052 0.000 0.651 279 V HN 0.377 nan 8.190 nan 0.000 0.450 280 A N 0.380 123.239 122.820 0.065 0.000 1.859 280 A HA -0.234 4.085 4.320 -0.000 0.000 0.217 280 A C 2.500 180.150 177.584 0.111 0.000 1.198 280 A CA 2.811 54.892 52.037 0.074 0.000 0.629 280 A CB -1.152 17.874 19.000 0.045 0.000 0.830 280 A HN 0.637 nan 8.150 nan 0.000 0.446 281 A N -0.843 122.029 122.820 0.086 0.000 1.869 281 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 281 A C 2.329 180.020 177.584 0.179 0.000 1.203 281 A CA 2.319 54.428 52.037 0.121 0.000 0.638 281 A CB -0.687 18.357 19.000 0.073 0.000 0.831 281 A HN 0.561 nan 8.150 nan 0.000 0.450 282 M N -1.274 118.408 119.600 0.137 0.000 2.073 282 M HA -0.226 4.253 4.480 -0.000 0.000 0.258 282 M C 2.199 178.539 176.300 0.067 0.000 1.070 282 M CA 2.174 57.512 55.300 0.063 0.000 1.103 282 M CB -0.509 32.085 32.600 -0.009 0.000 1.321 282 M HN 0.565 nan 8.290 nan 0.000 0.405 283 N N 0.061 118.808 118.700 0.080 0.000 2.149 283 N HA -0.196 4.544 4.740 -0.000 0.000 0.188 283 N C 1.439 177.017 175.510 0.113 0.000 1.019 283 N CA 1.344 54.441 53.050 0.078 0.000 0.857 283 N CB -0.266 38.266 38.487 0.075 0.000 0.997 283 N HN 0.315 nan 8.380 nan 0.000 0.426 284 F N 1.355 121.319 119.950 0.024 0.000 2.046 284 F HA -0.142 4.385 4.527 -0.000 0.000 0.297 284 F C 2.543 178.363 175.800 0.032 0.000 1.123 284 F CA 1.765 59.781 58.000 0.026 0.000 1.199 284 F CB -0.532 38.480 39.000 0.022 0.000 0.972 284 F HN -0.040 nan 8.300 nan 0.000 0.474 285 R N 0.626 121.172 120.500 0.077 0.000 2.091 285 R HA -0.172 4.167 4.340 -0.000 0.000 0.238 285 R C 2.313 178.587 176.300 -0.044 0.000 1.136 285 R CA 1.617 57.705 56.100 -0.019 0.000 0.959 285 R CB -0.833 29.522 30.300 0.093 0.000 0.856 285 R HN 0.414 nan 8.270 nan 0.000 0.437 286 A N 0.901 123.721 122.820 0.001 0.000 1.865 286 A HA -0.229 4.090 4.320 -0.000 0.000 0.217 286 A C 2.141 179.771 177.584 0.078 0.000 1.191 286 A CA 1.866 53.943 52.037 0.067 0.000 0.623 286 A CB -0.598 18.418 19.000 0.028 0.000 0.826 286 A HN 0.429 nan 8.150 nan 0.000 0.444 287 K N -0.384 119.999 120.400 -0.028 0.000 2.147 287 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 287 K C 1.951 178.458 176.600 -0.156 0.000 1.049 287 K CA 1.286 57.533 56.287 -0.067 0.000 0.936 287 K CB -0.159 32.290 32.500 -0.085 0.000 0.722 287 K HN 0.421 nan 8.250 nan 0.000 0.446 288 S N -0.536 114.999 115.700 -0.275 0.000 2.660 288 S HA 0.065 4.535 4.470 -0.000 0.000 0.223 288 S C 1.172 175.679 174.600 -0.156 0.000 0.963 288 S CA 0.287 58.296 58.200 -0.318 0.000 0.932 288 S CB 0.019 62.875 63.200 -0.573 0.000 0.775 288 S HN 0.322 nan 8.310 nan 0.000 0.531 289 M N -0.980 118.569 119.600 -0.084 0.000 2.231 289 M HA 0.301 4.781 4.480 -0.000 0.000 0.347 289 M C 1.202 177.390 176.300 -0.187 0.000 0.901 289 M CA 0.565 55.837 55.300 -0.046 0.000 1.064 289 M CB 1.470 34.144 32.600 0.122 0.000 1.861 289 M HN 0.429 nan 8.290 nan 0.000 0.638 290 G N 0.118 108.789 108.800 -0.215 0.000 2.480 290 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.193 290 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.193 290 G C -0.435 174.262 174.900 -0.338 0.000 1.004 290 G CA -0.661 44.231 45.100 -0.347 0.000 0.696 290 G HN 0.351 nan 8.290 nan 0.000 0.478 291 Y N 2.495 122.768 120.300 -0.044 0.000 2.595 291 Y HA 0.441 4.991 4.550 0.000 0.000 0.347 291 Y C 1.190 177.073 175.900 -0.028 0.000 1.025 291 Y CA -0.348 57.733 58.100 -0.030 0.000 1.295 291 Y CB 0.921 39.363 38.460 -0.030 0.000 1.147 291 Y HN 0.163 nan 8.280 nan 0.000 0.515 292 D N 2.734 123.180 120.400 0.076 0.000 2.113 292 D HA -0.101 4.539 4.640 -0.000 0.000 0.206 292 D C 1.668 178.013 176.300 0.074 0.000 0.979 292 D CA 1.913 55.945 54.000 0.055 0.000 0.862 292 D CB 0.363 41.180 40.800 0.028 0.000 1.013 292 D HN 0.649 nan 8.370 nan 0.000 0.455 293 A N -1.294 121.578 122.820 0.087 0.000 1.805 293 A HA -0.250 4.070 4.320 -0.000 0.000 0.216 293 A C 1.934 179.587 177.584 0.114 0.000 0.600 293 A CA 2.027 54.118 52.037 0.089 0.000 1.202 293 A CB -2.293 16.740 19.000 0.055 0.000 1.414 293 A HN 0.392 nan 8.150 nan 0.000 0.709 294 T N 0.410 115.020 114.554 0.094 0.000 2.674 294 T HA -0.099 4.251 4.350 -0.000 0.000 0.265 294 T C 1.766 176.556 174.700 0.151 0.000 1.039 294 T CA 1.802 63.977 62.100 0.125 0.000 1.150 294 T CB -0.284 68.634 68.868 0.083 0.000 0.864 294 T HN 0.705 nan 8.240 nan 0.000 0.427 295 K N 0.669 121.125 120.400 0.094 0.000 2.057 295 K HA -0.038 4.282 4.320 -0.000 0.000 0.206 295 K C 2.618 179.259 176.600 0.068 0.000 1.050 295 K CA 1.401 57.728 56.287 0.067 0.000 0.935 295 K CB -0.357 32.164 32.500 0.034 0.000 0.715 295 K HN 0.203 nan 8.250 nan 0.000 0.439 296 T N 0.972 115.578 114.554 0.087 0.000 2.833 296 T HA -0.134 4.216 4.350 -0.000 0.000 0.269 296 T C 1.381 176.143 174.700 0.103 0.000 1.054 296 T CA 1.046 63.193 62.100 0.078 0.000 1.135 296 T CB -0.245 68.674 68.868 0.086 0.000 0.869 296 T HN 0.235 nan 8.240 nan 0.000 0.466 297 F N 1.904 121.858 119.950 0.006 0.000 2.084 297 F HA -0.069 4.458 4.527 -0.000 0.000 0.296 297 F C 2.432 178.241 175.800 0.014 0.000 1.111 297 F CA 1.265 59.268 58.000 0.005 0.000 1.224 297 F CB -0.050 38.956 39.000 0.010 0.000 0.991 297 F HN 0.106 nan 8.300 nan 0.000 0.471 298 E N 0.461 120.603 120.200 -0.096 0.000 2.038 298 E HA -0.301 4.049 4.350 -0.000 0.000 0.195 298 E C 2.120 178.620 176.600 -0.165 0.000 1.000 298 E CA 1.490 57.776 56.400 -0.189 0.000 0.803 298 E CB -0.439 29.253 29.700 -0.014 0.000 0.750 298 E HN 0.399 nan 8.360 nan 0.000 0.448 299 K N 0.726 121.080 120.400 -0.078 0.000 2.286 299 K HA -0.147 4.173 4.320 -0.000 0.000 0.203 299 K C 1.453 178.010 176.600 -0.071 0.000 1.045 299 K CA 1.124 57.378 56.287 -0.054 0.000 0.935 299 K CB -0.040 32.446 32.500 -0.023 0.000 0.737 299 K HN 0.152 nan 8.250 nan 0.000 0.460 300 N N -0.206 118.419 118.700 -0.126 0.000 2.405 300 N HA -0.002 4.738 4.740 -0.000 0.000 0.175 300 N C 1.637 177.047 175.510 -0.166 0.000 1.051 300 N CA -0.045 52.912 53.050 -0.156 0.000 0.899 300 N CB 0.242 38.632 38.487 -0.162 0.000 1.000 300 N HN 0.103 nan 8.380 nan 0.000 0.451 301 L N 1.416 122.499 121.223 -0.234 0.000 2.109 301 L HA -0.079 4.261 4.340 -0.000 0.000 0.207 301 L C 1.930 178.861 176.870 0.101 0.000 1.086 301 L CA 0.865 55.641 54.840 -0.106 0.000 0.760 301 L CB -0.278 41.520 42.059 -0.435 0.000 0.910 301 L HN 0.214 nan 8.230 nan 0.000 0.437 302 N N -0.012 118.685 118.700 -0.005 0.000 2.182 302 N HA -0.285 4.454 4.740 -0.000 0.000 0.192 302 N C 1.560 177.090 175.510 0.033 0.000 1.007 302 N CA 1.542 54.592 53.050 0.001 0.000 0.873 302 N CB -0.515 37.964 38.487 -0.014 0.000 0.998 302 N HN 0.567 nan 8.380 nan 0.000 0.436 303 H N 0.769 119.800 119.070 -0.064 0.000 2.554 303 H HA -0.120 4.436 4.556 -0.000 0.000 0.292 303 H C 1.663 176.970 175.328 -0.034 0.000 1.066 303 H CA 0.370 56.393 56.048 -0.042 0.000 1.206 303 H CB -0.970 28.767 29.762 -0.042 0.000 1.351 303 H HN 0.290 nan 8.280 nan 0.000 0.598 304 L N 0.439 121.448 121.223 -0.358 0.000 2.740 304 L HA -0.068 4.271 4.340 -0.000 0.000 0.242 304 L C 2.153 178.931 176.870 -0.154 0.000 1.175 304 L CA 0.367 55.036 54.840 -0.285 0.000 0.859 304 L CB -0.289 41.684 42.059 -0.144 0.000 0.992 304 L HN 0.333 nan 8.230 nan 0.000 0.454 305 I N -1.033 119.469 120.570 -0.113 0.000 3.860 305 I HA -0.024 4.146 4.170 -0.000 0.000 0.319 305 I C 1.084 177.187 176.117 -0.024 0.000 1.279 305 I CA -0.017 61.258 61.300 -0.042 0.000 1.220 305 I CB 0.435 38.428 38.000 -0.013 0.000 1.027 305 I HN 0.146 nan 8.210 nan 0.000 0.428 306 E N 0.998 121.160 120.200 -0.064 0.000 2.166 306 E HA -0.062 4.288 4.350 -0.000 0.000 0.279 306 E C 0.720 177.313 176.600 -0.010 0.000 1.095 306 E CA 0.051 56.433 56.400 -0.029 0.000 0.888 306 E CB 0.415 30.095 29.700 -0.034 0.000 1.041 306 E HN 0.342 nan 8.360 nan 0.000 0.414 307 H N 4.038 123.080 119.070 -0.048 0.000 2.292 307 H HA 0.122 4.678 4.556 -0.000 0.000 0.325 307 H C 0.117 175.430 175.328 -0.026 0.000 1.119 307 H CA 0.445 56.469 56.048 -0.039 0.000 1.617 307 H CB 0.371 30.115 29.762 -0.031 0.000 1.502 307 H HN 0.458 nan 8.280 nan 0.000 0.615 308 N N 0.000 118.706 118.700 0.009 0.000 1.763 308 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 308 N CA 0.000 53.021 53.050 -0.048 0.000 0.885 308 N CB 0.000 38.539 38.487 0.088 0.000 1.341 308 N HN 0.000 nan 8.380 nan 0.000 0.667