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_K DATA FIRST_RESID 135 DATA SEQUENCE ERRSMHGVLV DIYGLGVLIT GDSGVGKSET ALELVQRGHR LIADDRVDVY DATA SEQUENCE QQDEQTIVGA APPILSHLLE IRGLGIIDVM NLFGAGAVRE DTTISLIVHL DATA SEQUENCE ENXXXXXXXX XXXXGEQTQL 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 0.000 176.535 176.600 -0.109 0.000 1.382 135 E CA 0.000 56.312 56.400 -0.147 0.000 0.976 135 E CB 0.000 29.620 29.700 -0.133 0.000 0.812 136 R N 2.067 122.590 120.500 0.039 0.000 2.843 136 R HA 0.624 4.960 4.340 -0.007 0.000 0.232 136 R C 0.243 176.752 176.300 0.348 0.000 1.305 136 R CA -0.983 55.238 56.100 0.201 0.000 1.096 136 R CB 1.339 31.715 30.300 0.126 0.000 1.455 136 R HN 0.432 nan 8.270 nan 0.000 0.520 137 R N 0.693 121.386 120.500 0.322 0.000 2.595 137 R HA 0.036 4.372 4.340 -0.007 0.000 0.192 137 R C -1.380 174.978 176.300 0.097 0.000 1.319 137 R CA 0.006 56.228 56.100 0.205 0.000 0.796 137 R CB 0.655 31.066 30.300 0.185 0.000 1.438 137 R HN 0.735 nan 8.270 nan 0.000 0.379 138 S N 3.217 118.964 115.700 0.079 0.000 2.952 138 S HA -0.080 4.386 4.470 -0.007 0.000 0.351 138 S C 0.387 175.005 174.600 0.031 0.000 1.211 138 S CA 0.846 59.078 58.200 0.053 0.000 1.002 138 S CB 0.108 63.333 63.200 0.042 0.000 0.702 138 S HN 0.389 nan 8.310 nan 0.000 0.495 139 M N 2.036 121.659 119.600 0.037 0.000 2.716 139 M HA 0.345 4.821 4.480 -0.007 0.000 0.307 139 M C -0.592 175.763 176.300 0.092 0.000 1.223 139 M CA -0.747 54.578 55.300 0.041 0.000 0.871 139 M CB 1.915 34.521 32.600 0.009 0.000 1.739 139 M HN 0.703 nan 8.290 nan 0.000 0.475 140 H N -0.022 119.040 119.070 -0.015 0.000 2.488 140 H HA 0.731 5.283 4.556 -0.007 0.000 0.322 140 H C -0.352 174.969 175.328 -0.013 0.000 1.078 140 H CA 0.706 56.748 56.048 -0.011 0.000 1.260 140 H CB 0.937 30.696 29.762 -0.004 0.000 1.425 140 H HN 0.777 nan 8.280 nan 0.000 0.471 141 G N 1.919 110.529 108.800 -0.316 0.000 2.362 141 G HA2 0.188 4.144 3.960 -0.007 0.000 0.288 141 G HA3 0.188 4.144 3.960 -0.007 0.000 0.288 141 G C -1.935 172.857 174.900 -0.180 0.000 1.305 141 G CA -0.332 44.609 45.100 -0.265 0.000 0.910 141 G HN 0.606 nan 8.290 nan 0.000 0.518 142 V N 0.956 120.783 119.914 -0.146 0.000 2.448 142 V HA 0.603 4.719 4.120 -0.007 0.000 0.295 142 V C 0.216 176.255 176.094 -0.093 0.000 1.025 142 V CA -0.733 61.503 62.300 -0.107 0.000 0.859 142 V CB 1.559 33.317 31.823 -0.108 0.000 0.988 142 V HN 0.710 nan 8.190 nan 0.000 0.431 143 L N 6.913 128.093 121.223 -0.071 0.000 2.257 143 L HA 0.647 4.982 4.340 -0.007 0.000 0.290 143 L C -0.504 176.329 176.870 -0.062 0.000 1.044 143 L CA -0.316 54.484 54.840 -0.067 0.000 0.810 143 L CB 1.425 43.453 42.059 -0.050 0.000 1.193 143 L HN 0.647 nan 8.230 nan 0.000 0.425 144 V N 0.878 120.742 119.914 -0.082 0.000 2.864 144 V HA 0.556 4.672 4.120 -0.007 0.000 0.314 144 V C -0.757 175.281 176.094 -0.094 0.000 1.073 144 V CA -0.947 61.303 62.300 -0.084 0.000 0.956 144 V CB 2.088 33.846 31.823 -0.109 0.000 1.023 144 V HN 0.690 nan 8.190 nan 0.000 0.435 145 D N 2.736 123.090 120.400 -0.077 0.000 2.329 145 D HA 0.501 5.137 4.640 -0.007 0.000 0.232 145 D C -0.741 175.477 176.300 -0.136 0.000 1.088 145 D CA -0.280 53.672 54.000 -0.079 0.000 0.835 145 D CB 1.076 41.856 40.800 -0.033 0.000 1.078 145 D HN 0.659 nan 8.370 nan 0.000 0.495 146 I N 4.768 125.196 120.570 -0.237 0.000 2.410 146 I HA 0.165 4.331 4.170 -0.007 0.000 0.286 146 I C -0.169 175.763 176.117 -0.310 0.000 1.009 146 I CA -0.969 59.983 61.300 -0.579 0.000 1.111 146 I CB 1.067 38.665 38.000 -0.669 0.000 1.262 146 I HN 0.470 nan 8.210 nan 0.000 0.443 147 Y N 5.130 125.411 120.300 -0.032 0.000 3.305 147 Y HA -0.320 4.225 4.550 -0.007 0.000 0.214 147 Y C 1.603 177.511 175.900 0.013 0.000 1.185 147 Y CA 0.702 58.817 58.100 0.024 0.000 1.326 147 Y CB -1.559 36.905 38.460 0.007 0.000 1.367 147 Y HN 0.984 nan 8.280 nan 0.000 0.588 148 G N -1.093 107.768 108.800 0.102 0.000 2.199 148 G HA2 -0.316 3.640 3.960 -0.007 0.000 0.254 148 G HA3 -0.316 3.640 3.960 -0.007 0.000 0.254 148 G C -0.192 174.738 174.900 0.050 0.000 0.982 148 G CA -0.014 45.131 45.100 0.074 0.000 0.632 148 G HN 0.471 nan 8.290 nan 0.000 0.529 149 L N 1.945 123.191 121.223 0.039 0.000 2.295 149 L HA 0.760 5.096 4.340 -0.007 0.000 0.285 149 L C 0.926 177.763 176.870 -0.055 0.000 1.035 149 L CA 0.108 54.955 54.840 0.012 0.000 0.806 149 L CB 1.345 43.431 42.059 0.045 0.000 1.214 149 L HN 0.364 nan 8.230 nan 0.000 0.426 150 G N 4.912 113.672 108.800 -0.067 0.000 2.356 150 G HA2 0.468 4.424 3.960 -0.007 0.000 0.273 150 G HA3 0.468 4.424 3.960 -0.007 0.000 0.273 150 G C -0.958 173.860 174.900 -0.137 0.000 1.213 150 G CA -0.215 44.830 45.100 -0.092 0.000 0.955 150 G HN 0.474 nan 8.290 nan 0.000 0.454 151 V N 4.273 124.106 119.914 -0.136 0.000 2.487 151 V HA 0.347 4.463 4.120 -0.007 0.000 0.298 151 V C -0.425 175.592 176.094 -0.129 0.000 1.028 151 V CA -0.866 61.342 62.300 -0.154 0.000 0.860 151 V CB 1.662 33.386 31.823 -0.164 0.000 0.991 151 V HN 0.675 nan 8.190 nan 0.000 0.427 152 L N 7.142 128.291 121.223 -0.122 0.000 2.265 152 L HA 0.620 4.956 4.340 -0.007 0.000 0.289 152 L C -0.388 176.424 176.870 -0.098 0.000 1.033 152 L CA 0.181 54.961 54.840 -0.100 0.000 0.814 152 L CB 0.999 43.008 42.059 -0.083 0.000 1.203 152 L HN 0.558 nan 8.230 nan 0.000 0.423 153 I N 5.046 125.551 120.570 -0.109 0.000 2.287 153 I HA 0.267 4.433 4.170 -0.007 0.000 0.290 153 I C 0.260 176.298 176.117 -0.132 0.000 1.069 153 I CA -0.392 60.833 61.300 -0.124 0.000 1.237 153 I CB 0.722 38.634 38.000 -0.148 0.000 1.418 153 I HN 0.653 nan 8.210 nan 0.000 0.481 154 T N 2.197 116.696 114.554 -0.092 0.000 2.867 154 T HA 0.865 5.211 4.350 -0.007 0.000 0.282 154 T C 0.035 174.581 174.700 -0.257 0.000 1.000 154 T CA -0.701 61.358 62.100 -0.068 0.000 1.042 154 T CB 2.117 71.075 68.868 0.149 0.000 0.973 154 T HN 0.805 nan 8.240 nan 0.000 0.465 155 G N 2.061 110.690 108.800 -0.285 0.000 2.506 155 G HA2 0.510 4.466 3.960 -0.007 0.000 0.292 155 G HA3 0.510 4.466 3.960 -0.007 0.000 0.292 155 G C -1.646 173.156 174.900 -0.162 0.000 1.425 155 G CA -0.778 44.049 45.100 -0.455 0.000 0.788 155 G HN 0.995 nan 8.290 nan 0.000 0.490 156 D N -0.414 119.930 120.400 -0.093 0.000 2.344 156 D HA 0.393 5.029 4.640 -0.007 0.000 0.244 156 D C 1.771 178.083 176.300 0.020 0.000 1.134 156 D CA 0.366 54.378 54.000 0.019 0.000 0.930 156 D CB 1.230 42.064 40.800 0.057 0.000 1.175 156 D HN 0.493 nan 8.370 nan 0.000 0.437 157 S N 2.005 117.732 115.700 0.046 0.000 2.460 157 S HA -0.140 4.326 4.470 -0.007 0.000 0.241 157 S C 1.820 176.467 174.600 0.079 0.000 1.051 157 S CA 0.931 59.158 58.200 0.046 0.000 1.223 157 S CB -1.988 61.243 63.200 0.052 0.000 1.160 157 S HN 1.441 nan 8.310 nan 0.000 0.424 158 G N 0.932 109.795 108.800 0.104 0.000 2.583 158 G HA2 -0.358 3.598 3.960 -0.007 0.000 0.292 158 G HA3 -0.358 3.598 3.960 -0.007 0.000 0.292 158 G C 0.780 175.757 174.900 0.129 0.000 1.203 158 G CA 0.984 46.179 45.100 0.159 0.000 0.987 158 G HN 1.444 nan 8.290 nan 0.000 0.554 159 V N 1.928 121.956 119.914 0.191 0.000 2.828 159 V HA 0.366 4.482 4.120 -0.007 0.000 0.260 159 V C 1.730 177.863 176.094 0.064 0.000 1.101 159 V CA 3.252 65.626 62.300 0.123 0.000 1.123 159 V CB -1.002 30.919 31.823 0.163 0.000 0.704 159 V HN 2.802 nan 8.190 nan 0.000 0.493 160 G N -0.809 108.020 108.800 0.049 0.000 2.362 160 G HA2 -0.077 3.879 3.960 -0.007 0.000 0.517 160 G HA3 -0.077 3.879 3.960 -0.007 0.000 0.517 160 G C -0.039 174.838 174.900 -0.038 0.000 1.256 160 G CA 0.089 45.193 45.100 0.008 0.000 1.027 160 G HN 0.202 nan 8.290 nan 0.000 0.491 161 K N -1.012 119.356 120.400 -0.053 0.000 2.711 161 K HA 0.145 4.461 4.320 -0.007 0.000 0.197 161 K C 2.611 179.170 176.600 -0.068 0.000 1.535 161 K CA 0.751 56.986 56.287 -0.088 0.000 1.170 161 K CB 0.160 32.587 32.500 -0.123 0.000 1.596 161 K HN 0.432 nan 8.250 nan 0.000 0.584 162 S N 2.485 118.158 115.700 -0.044 0.000 2.368 162 S HA -0.239 4.227 4.470 -0.007 0.000 0.226 162 S C 1.778 176.365 174.600 -0.023 0.000 1.044 162 S CA 1.573 59.758 58.200 -0.025 0.000 1.062 162 S CB -0.433 62.765 63.200 -0.003 0.000 0.931 162 S HN 0.281 nan 8.310 nan 0.000 0.440 163 E N 0.387 120.577 120.200 -0.016 0.000 2.051 163 E HA -0.137 4.209 4.350 -0.007 0.000 0.192 163 E C 2.378 178.959 176.600 -0.032 0.000 0.991 163 E CA 1.439 57.833 56.400 -0.011 0.000 0.799 163 E CB -0.419 29.282 29.700 0.002 0.000 0.748 163 E HN 0.509 nan 8.360 nan 0.000 0.449 164 T N 0.269 114.790 114.554 -0.055 0.000 2.720 164 T HA -0.160 4.186 4.350 -0.007 0.000 0.268 164 T C 1.839 176.491 174.700 -0.079 0.000 1.037 164 T CA 1.432 63.485 62.100 -0.078 0.000 1.144 164 T CB -0.111 68.686 68.868 -0.118 0.000 0.864 164 T HN 0.254 nan 8.240 nan 0.000 0.444 165 A N 0.800 123.573 122.820 -0.078 0.000 1.930 165 A HA 0.061 4.377 4.320 -0.007 0.000 0.217 165 A C 2.183 179.707 177.584 -0.102 0.000 1.175 165 A CA 1.398 53.384 52.037 -0.085 0.000 0.627 165 A CB -0.730 18.227 19.000 -0.073 0.000 0.815 165 A HN 0.512 nan 8.150 nan 0.000 0.443 166 L N 0.294 121.470 121.223 -0.079 0.000 2.046 166 L HA -0.138 4.198 4.340 -0.007 0.000 0.208 166 L C 2.101 178.902 176.870 -0.114 0.000 1.077 166 L CA 2.426 57.212 54.840 -0.091 0.000 0.747 166 L CB -0.734 41.322 42.059 -0.006 0.000 0.896 166 L HN 0.521 nan 8.230 nan 0.000 0.432 167 E N -0.446 119.712 120.200 -0.069 0.000 2.085 167 E HA -0.242 4.104 4.350 -0.007 0.000 0.194 167 E C 2.244 178.795 176.600 -0.081 0.000 0.994 167 E CA 1.684 58.050 56.400 -0.056 0.000 0.801 167 E CB -0.321 29.357 29.700 -0.037 0.000 0.743 167 E HN 0.525 nan 8.360 nan 0.000 0.453 168 L N 0.677 121.853 121.223 -0.079 0.000 2.056 168 L HA -0.144 4.192 4.340 -0.007 0.000 0.207 168 L C 2.746 179.528 176.870 -0.147 0.000 1.078 168 L CA 0.888 55.708 54.840 -0.033 0.000 0.749 168 L CB -0.648 41.409 42.059 -0.003 0.000 0.901 168 L HN 0.170 nan 8.230 nan 0.000 0.433 169 V N -2.662 117.092 119.914 -0.266 0.000 2.515 169 V HA -0.198 3.918 4.120 -0.007 0.000 0.250 169 V C 2.267 178.044 176.094 -0.528 0.000 1.058 169 V CA 1.261 63.290 62.300 -0.451 0.000 1.064 169 V CB -0.488 30.952 31.823 -0.638 0.000 0.675 169 V HN 0.434 nan 8.190 nan 0.000 0.461 170 Q N 0.687 120.236 119.800 -0.419 0.000 2.291 170 Q HA -0.047 4.289 4.340 -0.007 0.000 0.205 170 Q C 2.137 178.046 176.000 -0.152 0.000 0.970 170 Q CA 1.312 57.000 55.803 -0.191 0.000 0.876 170 Q CB -0.142 28.582 28.738 -0.023 0.000 0.935 170 Q HN 0.691 nan 8.270 nan 0.000 0.455 171 R N -0.858 119.514 120.500 -0.215 0.000 2.335 171 R HA 0.114 4.450 4.340 -0.007 0.000 0.223 171 R C 0.908 176.916 176.300 -0.488 0.000 0.940 171 R CA 0.530 56.473 56.100 -0.261 0.000 1.086 171 R CB 0.344 30.524 30.300 -0.200 0.000 1.073 171 R HN 0.303 nan 8.270 nan 0.000 0.504 172 G N 0.146 108.671 108.800 -0.459 0.000 2.179 172 G HA2 -0.204 3.752 3.960 -0.007 0.000 0.220 172 G HA3 -0.204 3.752 3.960 -0.007 0.000 0.220 172 G C -0.062 174.516 174.900 -0.538 0.000 0.990 172 G CA -0.487 44.341 45.100 -0.453 0.000 0.646 172 G HN 0.347 nan 8.290 nan 0.000 0.517 173 H N -0.291 118.661 119.070 -0.197 0.000 2.523 173 H HA 0.750 5.302 4.556 -0.006 0.000 0.345 173 H C 0.414 175.638 175.328 -0.173 0.000 1.261 173 H CA -0.352 55.572 56.048 -0.206 0.000 1.343 173 H CB 0.789 30.399 29.762 -0.252 0.000 1.650 173 H HN 0.140 nan 8.280 nan 0.000 0.591 174 R N 0.528 121.027 120.500 -0.001 0.000 2.460 174 R HA 0.246 4.581 4.340 -0.007 0.000 0.303 174 R C -0.738 175.538 176.300 -0.038 0.000 0.968 174 R CA -0.880 55.195 56.100 -0.042 0.000 0.889 174 R CB 0.853 31.138 30.300 -0.026 0.000 1.123 174 R HN 0.290 nan 8.270 nan 0.000 0.455 175 L N 4.342 125.541 121.223 -0.039 0.000 2.281 175 L HA 0.260 4.596 4.340 -0.007 0.000 0.285 175 L C 0.073 176.987 176.870 0.074 0.000 1.074 175 L CA 0.366 55.207 54.840 0.002 0.000 0.817 175 L CB 0.661 42.727 42.059 0.012 0.000 1.168 175 L HN 0.719 nan 8.230 nan 0.000 0.434 176 I N 4.603 125.202 120.570 0.049 0.000 2.429 176 I HA 0.341 4.506 4.170 -0.007 0.000 0.247 176 I C 0.729 176.877 176.117 0.052 0.000 1.099 176 I CA 1.004 62.352 61.300 0.079 0.000 1.422 176 I CB -0.447 37.569 38.000 0.028 0.000 1.112 176 I HN 0.746 nan 8.210 nan 0.000 0.430 177 A N -0.001 122.825 122.820 0.009 0.000 2.518 177 A HA 0.486 4.802 4.320 -0.007 0.000 0.295 177 A C -1.451 176.117 177.584 -0.028 0.000 1.052 177 A CA -0.693 51.331 52.037 -0.023 0.000 0.824 177 A CB 0.642 19.622 19.000 -0.033 0.000 1.325 177 A HN 0.088 nan 8.150 nan 0.000 0.394 178 D N 1.704 122.090 120.400 -0.023 0.000 2.225 178 D HA 0.523 5.159 4.640 -0.007 0.000 0.249 178 D C 0.765 177.048 176.300 -0.029 0.000 1.052 178 D CA 0.984 54.965 54.000 -0.032 0.000 0.909 178 D CB 1.162 41.953 40.800 -0.015 0.000 1.186 178 D HN 0.587 nan 8.370 nan 0.000 0.431 179 D N 0.025 120.392 120.400 -0.054 0.000 3.821 179 D HA -0.255 4.381 4.640 -0.007 0.000 0.204 179 D C -0.257 176.058 176.300 0.025 0.000 1.303 179 D CA 1.759 55.744 54.000 -0.024 0.000 2.340 179 D CB -0.341 40.483 40.800 0.039 0.000 1.233 179 D HN 0.489 nan 8.370 nan 0.000 0.420 180 R N -0.121 120.398 120.500 0.032 0.000 2.515 180 R HA 0.568 4.904 4.340 -0.007 0.000 0.291 180 R C -1.810 174.504 176.300 0.023 0.000 1.046 180 R CA -0.572 55.563 56.100 0.058 0.000 0.914 180 R CB 1.628 31.974 30.300 0.076 0.000 1.191 180 R HN -0.017 nan 8.270 nan 0.000 0.435 181 V N 4.165 124.093 119.914 0.023 0.000 2.378 181 V HA 0.240 4.356 4.120 -0.007 0.000 0.288 181 V C -0.331 175.785 176.094 0.037 0.000 1.016 181 V CA -1.014 61.294 62.300 0.014 0.000 0.840 181 V CB 1.561 33.380 31.823 -0.007 0.000 0.994 181 V HN 0.728 nan 8.190 nan 0.000 0.431 182 D N 3.618 124.051 120.400 0.054 0.000 2.424 182 D HA 0.318 4.954 4.640 -0.007 0.000 0.244 182 D C 0.383 176.756 176.300 0.123 0.000 1.134 182 D CA 0.347 54.407 54.000 0.100 0.000 0.881 182 D CB 2.210 43.077 40.800 0.113 0.000 1.191 182 D HN 0.508 nan 8.370 nan 0.000 0.445 183 V N 0.147 120.172 119.914 0.185 0.000 3.221 183 V HA 0.899 5.014 4.120 -0.007 0.000 0.305 183 V C -1.036 175.290 176.094 0.385 0.000 1.263 183 V CA -0.801 61.606 62.300 0.180 0.000 1.048 183 V CB 1.705 33.618 31.823 0.151 0.000 1.203 183 V HN 0.704 nan 8.190 nan 0.000 0.476 184 Y N -2.948 117.519 120.300 0.278 0.000 2.791 184 Y HA 0.482 5.028 4.550 -0.006 0.000 0.379 184 Y C -0.958 174.880 175.900 -0.103 0.000 1.168 184 Y CA -0.821 57.276 58.100 -0.005 0.000 1.356 184 Y CB 0.323 38.720 38.460 -0.104 0.000 1.444 184 Y HN 0.950 nan 8.280 nan 0.000 0.515 185 Q N 1.226 120.909 119.800 -0.196 0.000 2.407 185 Q HA 0.344 4.680 4.340 -0.007 0.000 0.214 185 Q C 0.175 176.225 176.000 0.084 0.000 1.043 185 Q CA 0.250 56.013 55.803 -0.066 0.000 0.983 185 Q CB 1.017 29.666 28.738 -0.148 0.000 1.211 185 Q HN 0.842 nan 8.270 nan 0.000 0.564 186 Q N -0.022 119.803 119.800 0.042 0.000 1.925 186 Q HA 0.080 4.416 4.340 -0.007 0.000 0.211 186 Q C -1.435 174.588 176.000 0.040 0.000 0.698 186 Q CA 0.651 56.500 55.803 0.078 0.000 0.840 186 Q CB 0.977 29.751 28.738 0.061 0.000 1.218 186 Q HN 0.797 nan 8.270 nan 0.000 0.432 187 D N -1.628 118.787 120.400 0.025 0.000 2.639 187 D HA 0.063 4.699 4.640 -0.007 0.000 0.271 187 D C 0.105 176.419 176.300 0.023 0.000 1.254 187 D CA -0.397 53.616 54.000 0.021 0.000 0.810 187 D CB 0.638 41.451 40.800 0.022 0.000 1.351 187 D HN -0.054 nan 8.370 nan 0.000 0.427 188 E N -0.820 119.394 120.200 0.023 0.000 2.219 188 E HA -0.234 4.112 4.350 -0.007 0.000 0.198 188 E C 0.588 177.210 176.600 0.037 0.000 0.998 188 E CA 1.279 57.697 56.400 0.030 0.000 0.818 188 E CB 0.162 29.878 29.700 0.026 0.000 0.741 188 E HN 0.468 nan 8.360 nan 0.000 0.477 189 Q N 0.089 119.909 119.800 0.033 0.000 2.318 189 Q HA 0.155 4.491 4.340 -0.007 0.000 0.371 189 Q C -1.199 174.821 176.000 0.033 0.000 0.896 189 Q CA -0.158 55.667 55.803 0.036 0.000 1.134 189 Q CB 1.084 29.843 28.738 0.036 0.000 1.329 189 Q HN -0.133 nan 8.270 nan 0.000 0.413 190 T N 1.599 116.169 114.554 0.027 0.000 3.237 190 T HA 0.444 4.790 4.350 -0.007 0.000 0.319 190 T C -0.696 173.998 174.700 -0.010 0.000 1.037 190 T CA -0.367 61.740 62.100 0.010 0.000 1.048 190 T CB 1.101 69.974 68.868 0.008 0.000 1.081 190 T HN 0.291 nan 8.240 nan 0.000 0.455 191 I N 3.334 123.886 120.570 -0.029 0.000 2.354 191 I HA 0.449 4.615 4.170 -0.007 0.000 0.292 191 I C -0.097 175.914 176.117 -0.177 0.000 0.989 191 I CA -0.941 60.318 61.300 -0.068 0.000 1.188 191 I CB 1.692 39.682 38.000 -0.017 0.000 1.342 191 I HN 0.266 nan 8.210 nan 0.000 0.457 192 V N 5.282 124.957 119.914 -0.398 0.000 2.481 192 V HA 0.551 4.667 4.120 -0.007 0.000 0.286 192 V C 0.648 176.471 176.094 -0.452 0.000 1.042 192 V CA -0.396 61.613 62.300 -0.484 0.000 0.928 192 V CB 1.718 33.134 31.823 -0.678 0.000 0.986 192 V HN 0.909 nan 8.190 nan 0.000 0.462 193 G N 2.575 111.239 108.800 -0.228 0.000 2.388 193 G HA2 0.759 4.715 3.960 -0.007 0.000 0.330 193 G HA3 0.759 4.715 3.960 -0.007 0.000 0.330 193 G C -0.713 174.155 174.900 -0.054 0.000 1.142 193 G CA -0.124 44.904 45.100 -0.119 0.000 0.908 193 G HN 1.120 nan 8.290 nan 0.000 0.473 194 A N 0.536 123.365 122.820 0.015 0.000 2.515 194 A HA 0.914 5.230 4.320 -0.007 0.000 0.296 194 A C 0.011 177.616 177.584 0.034 0.000 1.094 194 A CA -0.199 51.874 52.037 0.061 0.000 0.718 194 A CB 1.527 20.620 19.000 0.155 0.000 1.307 194 A HN 1.883 nan 8.150 nan 0.000 0.408 195 A N 2.196 125.021 122.820 0.009 0.000 2.327 195 A HA 0.730 5.046 4.320 -0.007 0.000 0.283 195 A C -2.203 175.355 177.584 -0.043 0.000 1.127 195 A CA -1.464 50.536 52.037 -0.061 0.000 0.810 195 A CB -0.375 18.518 19.000 -0.178 0.000 1.066 195 A HN 0.626 nan 8.150 nan 0.000 0.492 196 P HA 0.128 nan 4.420 nan 0.000 0.268 196 P C -2.259 175.017 177.300 -0.040 0.000 1.208 196 P CA -0.977 62.107 63.100 -0.027 0.000 0.777 196 P CB -0.070 31.613 31.700 -0.028 0.000 0.875 197 P HA 0.008 nan 4.420 nan 0.000 0.236 197 P C 0.610 177.900 177.300 -0.016 0.000 1.172 197 P CA 1.023 64.116 63.100 -0.012 0.000 0.759 197 P CB -0.001 31.698 31.700 -0.001 0.000 0.843 198 I N -2.999 117.556 120.570 -0.026 0.000 4.701 198 I HA 0.044 4.210 4.170 -0.007 0.000 0.247 198 I C 1.672 177.776 176.117 -0.022 0.000 0.922 198 I CA -0.196 61.094 61.300 -0.016 0.000 2.200 198 I CB -1.063 36.932 38.000 -0.007 0.000 1.517 198 I HN -0.315 nan 8.210 nan 0.000 0.478 199 L N 0.786 121.995 121.223 -0.022 0.000 2.131 199 L HA -0.337 3.999 4.340 -0.007 0.000 0.247 199 L C 1.108 177.948 176.870 -0.051 0.000 1.112 199 L CA 2.249 57.074 54.840 -0.026 0.000 0.843 199 L CB -1.405 40.638 42.059 -0.028 0.000 0.948 199 L HN 0.584 nan 8.230 nan 0.000 0.444 200 S N -0.588 115.040 115.700 -0.121 0.000 3.416 200 S HA -0.209 4.257 4.470 -0.007 0.000 0.534 200 S C 0.062 174.524 174.600 -0.230 0.000 0.664 200 S CA 0.500 58.527 58.200 -0.289 0.000 1.377 200 S CB -1.321 61.748 63.200 -0.218 0.000 1.037 200 S HN 0.743 nan 8.310 nan 0.000 0.845 201 H N -0.456 118.625 119.070 0.020 0.000 2.969 201 H HA -0.156 4.396 4.556 -0.007 0.000 0.269 201 H C -0.037 175.310 175.328 0.032 0.000 1.230 201 H CA 1.396 57.459 56.048 0.024 0.000 1.123 201 H CB -2.089 27.690 29.762 0.030 0.000 1.289 201 H HN 0.643 nan 8.280 nan 0.000 0.364 202 L N 0.622 121.896 121.223 0.085 0.000 2.334 202 L HA 0.635 4.971 4.340 -0.007 0.000 0.273 202 L C 0.459 177.361 176.870 0.053 0.000 1.013 202 L CA -0.686 54.197 54.840 0.070 0.000 0.816 202 L CB 2.194 44.279 42.059 0.042 0.000 1.278 202 L HN -0.051 nan 8.230 nan 0.000 0.431 203 L N 1.829 123.086 121.223 0.057 0.000 2.370 203 L HA 0.498 4.834 4.340 -0.007 0.000 0.266 203 L C -0.469 176.425 176.870 0.039 0.000 1.002 203 L CA -0.633 54.233 54.840 0.043 0.000 0.818 203 L CB 2.440 44.531 42.059 0.052 0.000 1.325 203 L HN 0.525 nan 8.230 nan 0.000 0.418 204 E N 3.322 123.540 120.200 0.030 0.000 2.133 204 E HA 0.383 4.729 4.350 -0.007 0.000 0.274 204 E C -1.285 175.332 176.600 0.027 0.000 0.930 204 E CA -0.603 55.814 56.400 0.028 0.000 0.770 204 E CB 1.652 31.367 29.700 0.025 0.000 1.104 204 E HN 0.256 nan 8.360 nan 0.000 0.403 205 I N 4.944 125.532 120.570 0.030 0.000 2.389 205 I HA 0.237 4.403 4.170 -0.007 0.000 0.288 205 I C 0.186 176.318 176.117 0.024 0.000 0.999 205 I CA -0.883 60.435 61.300 0.029 0.000 1.129 205 I CB 1.130 39.152 38.000 0.037 0.000 1.288 205 I HN 0.223 nan 8.210 nan 0.000 0.444 206 R N 5.245 125.758 120.500 0.022 0.000 2.402 206 R HA 0.375 4.711 4.340 -0.007 0.000 0.331 206 R C 1.014 177.325 176.300 0.019 0.000 1.040 206 R CA 0.221 56.333 56.100 0.020 0.000 0.980 206 R CB -0.521 29.791 30.300 0.020 0.000 0.967 206 R HN 1.002 nan 8.270 nan 0.000 0.440 207 G N 1.531 110.341 108.800 0.016 0.000 2.705 207 G HA2 -0.242 3.714 3.960 -0.007 0.000 0.193 207 G HA3 -0.242 3.714 3.960 -0.007 0.000 0.193 207 G C 0.266 175.174 174.900 0.013 0.000 1.015 207 G CA 0.140 45.249 45.100 0.014 0.000 0.743 207 G HN 0.469 nan 8.290 nan 0.000 0.476 208 L N -2.616 118.616 121.223 0.015 0.000 3.617 208 L HA 0.755 5.091 4.340 -0.007 0.000 0.336 208 L C 1.196 178.075 176.870 0.014 0.000 1.141 208 L CA 0.615 55.462 54.840 0.013 0.000 1.225 208 L CB 0.151 42.218 42.059 0.013 0.000 1.725 208 L HN 1.737 nan 8.230 nan 0.000 0.621 209 G N 0.815 109.625 108.800 0.018 0.000 2.456 209 G HA2 0.003 3.959 3.960 -0.007 0.000 0.204 209 G HA3 0.003 3.959 3.960 -0.007 0.000 0.204 209 G C -1.135 173.779 174.900 0.023 0.000 1.193 209 G CA -0.351 44.760 45.100 0.018 0.000 1.220 209 G HN 0.112 nan 8.290 nan 0.000 0.565 210 I N 2.394 122.977 120.570 0.022 0.000 2.365 210 I HA 0.555 4.721 4.170 -0.007 0.000 0.291 210 I C 0.765 176.901 176.117 0.033 0.000 1.004 210 I CA -0.283 61.034 61.300 0.028 0.000 1.311 210 I CB 0.618 38.633 38.000 0.025 0.000 1.401 210 I HN 0.731 nan 8.210 nan 0.000 0.491 211 I N 2.450 123.048 120.570 0.047 0.000 2.693 211 I HA 0.542 4.708 4.170 -0.007 0.000 0.303 211 I C -0.619 175.542 176.117 0.073 0.000 1.025 211 I CA -0.686 60.648 61.300 0.055 0.000 1.086 211 I CB 2.369 40.411 38.000 0.070 0.000 1.268 211 I HN 0.325 nan 8.210 nan 0.000 0.440 212 D N 4.526 124.966 120.400 0.068 0.000 2.396 212 D HA 0.268 4.904 4.640 -0.007 0.000 0.225 212 D C 0.893 177.268 176.300 0.126 0.000 1.121 212 D CA -0.439 53.614 54.000 0.088 0.000 0.853 212 D CB 1.731 42.567 40.800 0.061 0.000 1.043 212 D HN 0.464 nan 8.370 nan 0.000 0.500 213 V N 4.436 124.457 119.914 0.179 0.000 2.332 213 V HA -0.294 3.822 4.120 -0.007 0.000 0.248 213 V C 2.461 178.687 176.094 0.220 0.000 1.055 213 V CA 1.960 64.424 62.300 0.275 0.000 1.038 213 V CB -0.714 31.217 31.823 0.180 0.000 0.651 213 V HN 0.620 nan 8.190 nan 0.000 0.450 214 M N 1.496 121.152 119.600 0.094 0.000 2.149 214 M HA -0.187 4.289 4.480 -0.007 0.000 0.261 214 M C 1.687 178.013 176.300 0.043 0.000 1.064 214 M CA 2.332 57.647 55.300 0.024 0.000 1.102 214 M CB -0.949 31.633 32.600 -0.030 0.000 1.369 214 M HN 0.386 nan 8.290 nan 0.000 0.408 215 N N -0.772 117.953 118.700 0.042 0.000 2.290 215 N HA 0.064 4.800 4.740 -0.007 0.000 0.179 215 N C 1.424 176.903 175.510 -0.051 0.000 1.016 215 N CA 1.033 54.083 53.050 0.001 0.000 0.871 215 N CB -0.018 38.471 38.487 0.003 0.000 0.987 215 N HN 0.479 nan 8.380 nan 0.000 0.431 216 L N -1.372 119.796 121.223 -0.091 0.000 2.307 216 L HA 0.115 4.451 4.340 -0.007 0.000 0.211 216 L C 0.801 177.379 176.870 -0.486 0.000 1.099 216 L CA 0.708 55.359 54.840 -0.315 0.000 0.816 216 L CB -0.083 41.710 42.059 -0.443 0.000 0.952 216 L HN 0.188 nan 8.230 nan 0.000 0.455 217 F N -0.697 119.238 119.950 -0.026 0.000 2.752 217 F HA 0.386 4.910 4.527 -0.006 0.000 0.310 217 F C 1.342 177.118 175.800 -0.040 0.000 1.097 217 F CA 0.334 58.314 58.000 -0.034 0.000 1.238 217 F CB 0.659 39.636 39.000 -0.039 0.000 1.061 217 F HN 0.072 nan 8.300 nan 0.000 0.591 218 G N 0.629 109.494 108.800 0.109 0.000 2.712 218 G HA2 -0.017 3.939 3.960 -0.007 0.000 0.683 218 G HA3 -0.017 3.939 3.960 -0.007 0.000 0.683 218 G C 0.644 175.559 174.900 0.025 0.000 1.320 218 G CA -0.547 44.580 45.100 0.044 0.000 0.847 218 G HN 0.423 nan 8.290 nan 0.000 0.553 219 A N -0.469 122.349 122.820 -0.004 0.000 2.234 219 A HA 0.314 4.630 4.320 -0.007 0.000 0.216 219 A C 2.537 180.103 177.584 -0.030 0.000 1.167 219 A CA 2.430 54.449 52.037 -0.030 0.000 0.698 219 A CB -0.555 18.432 19.000 -0.022 0.000 0.779 219 A HN 2.301 nan 8.150 nan 0.000 0.475 220 G N -1.582 107.211 108.800 -0.012 0.000 2.744 220 G HA2 0.267 4.223 3.960 -0.007 0.000 0.211 220 G HA3 0.267 4.223 3.960 -0.007 0.000 0.211 220 G C 1.268 176.145 174.900 -0.038 0.000 1.146 220 G CA 0.774 45.863 45.100 -0.018 0.000 0.787 220 G HN 0.678 nan 8.290 nan 0.000 0.534 221 A N -0.103 122.694 122.820 -0.037 0.000 2.218 221 A HA 0.559 4.875 4.320 -0.007 0.000 0.209 221 A C 0.885 178.408 177.584 -0.102 0.000 1.168 221 A CA 0.911 52.898 52.037 -0.083 0.000 0.804 221 A CB -0.167 18.785 19.000 -0.080 0.000 0.834 221 A HN 0.855 nan 8.150 nan 0.000 0.482 222 V N -3.117 116.722 119.914 -0.125 0.000 3.102 222 V HA 0.935 5.051 4.120 -0.007 0.000 0.312 222 V C -0.860 175.150 176.094 -0.139 0.000 1.135 222 V CA -1.221 60.956 62.300 -0.206 0.000 1.022 222 V CB 1.782 33.261 31.823 -0.574 0.000 1.056 222 V HN 0.485 nan 8.190 nan 0.000 0.436 223 R N 0.820 121.296 120.500 -0.041 0.000 2.633 223 R HA 0.443 4.779 4.340 -0.007 0.000 0.255 223 R C 0.141 176.528 176.300 0.145 0.000 1.106 223 R CA -0.339 55.782 56.100 0.035 0.000 0.959 223 R CB 1.789 32.099 30.300 0.016 0.000 1.259 223 R HN 0.728 nan 8.270 nan 0.000 0.453 224 E N 1.542 121.815 120.200 0.121 0.000 2.031 224 E HA -0.073 4.273 4.350 -0.007 0.000 0.193 224 E C -0.121 176.536 176.600 0.095 0.000 0.994 224 E CA 2.155 58.637 56.400 0.136 0.000 0.800 224 E CB -0.035 29.727 29.700 0.104 0.000 0.752 224 E HN 0.772 nan 8.360 nan 0.000 0.447 225 D N -2.958 117.482 120.400 0.067 0.000 2.664 225 D HA 0.469 5.105 4.640 -0.007 0.000 0.292 225 D C -0.846 175.463 176.300 0.014 0.000 1.214 225 D CA -0.773 53.253 54.000 0.042 0.000 0.932 225 D CB 2.073 42.910 40.800 0.062 0.000 1.420 225 D HN -0.086 nan 8.370 nan 0.000 0.471 226 T N -0.848 113.695 114.554 -0.020 0.000 3.128 226 T HA 0.462 4.808 4.350 -0.007 0.000 0.363 226 T C -1.022 173.640 174.700 -0.064 0.000 1.610 226 T CA -0.278 61.805 62.100 -0.029 0.000 1.126 226 T CB 0.784 69.637 68.868 -0.025 0.000 1.416 226 T HN 0.855 nan 8.240 nan 0.000 0.480 227 T N 2.198 116.720 114.554 -0.054 0.000 2.856 227 T HA 0.579 4.925 4.350 -0.007 0.000 0.306 227 T C 0.396 175.052 174.700 -0.073 0.000 1.062 227 T CA -0.514 61.544 62.100 -0.070 0.000 1.083 227 T CB 0.088 68.934 68.868 -0.036 0.000 0.984 227 T HN 0.541 nan 8.240 nan 0.000 0.542 228 I N 2.585 123.105 120.570 -0.084 0.000 2.371 228 I HA 0.188 4.354 4.170 -0.007 0.000 0.282 228 I C 0.856 176.904 176.117 -0.116 0.000 1.031 228 I CA -0.512 60.728 61.300 -0.099 0.000 1.180 228 I CB 1.390 39.334 38.000 -0.092 0.000 1.336 228 I HN 0.745 nan 8.210 nan 0.000 0.467 229 S N 5.236 120.837 115.700 -0.165 0.000 2.478 229 S HA 0.212 4.678 4.470 -0.007 0.000 0.222 229 S C 0.106 174.398 174.600 -0.513 0.000 1.008 229 S CA 0.271 58.319 58.200 -0.254 0.000 0.928 229 S CB 0.129 63.198 63.200 -0.218 0.000 0.781 229 S HN 0.473 nan 8.310 nan 0.000 0.518 230 L N 0.579 121.548 121.223 -0.424 0.000 2.505 230 L HA 0.557 4.893 4.340 -0.007 0.000 0.259 230 L C -1.928 174.803 176.870 -0.232 0.000 0.952 230 L CA -0.410 54.169 54.840 -0.434 0.000 0.840 230 L CB 1.516 43.207 42.059 -0.614 0.000 1.358 230 L HN -0.031 nan 8.230 nan 0.000 0.409 231 I N 4.630 125.104 120.570 -0.161 0.000 2.377 231 I HA 0.553 4.719 4.170 -0.007 0.000 0.293 231 I C -0.813 175.265 176.117 -0.066 0.000 0.987 231 I CA -0.870 60.375 61.300 -0.093 0.000 1.185 231 I CB 1.885 39.853 38.000 -0.053 0.000 1.341 231 I HN 0.253 nan 8.210 nan 0.000 0.455 232 V N 5.621 125.500 119.914 -0.059 0.000 2.407 232 V HA 0.260 4.376 4.120 -0.007 0.000 0.291 232 V C -0.781 175.301 176.094 -0.020 0.000 1.018 232 V CA -0.601 61.674 62.300 -0.042 0.000 0.842 232 V CB 1.462 33.236 31.823 -0.083 0.000 0.996 232 V HN 0.617 nan 8.190 nan 0.000 0.426 233 H N 4.992 124.025 119.070 -0.062 0.000 2.504 233 H HA 0.668 5.220 4.556 -0.007 0.000 0.322 233 H C -0.500 174.804 175.328 -0.040 0.000 1.055 233 H CA -0.386 55.633 56.048 -0.048 0.000 1.231 233 H CB 1.008 30.753 29.762 -0.029 0.000 1.417 233 H HN 0.569 nan 8.280 nan 0.000 0.472 234 L N 3.121 124.046 121.223 -0.497 0.000 2.472 234 L HA 0.518 4.854 4.340 -0.007 0.000 0.256 234 L C 0.079 176.866 176.870 -0.138 0.000 1.111 234 L CA -0.641 54.038 54.840 -0.270 0.000 0.800 234 L CB 0.990 42.865 42.059 -0.307 0.000 1.286 234 L HN 0.677 nan 8.230 nan 0.000 0.479 235 E N -0.662 119.603 120.200 0.108 0.000 2.416 235 E HA 0.165 4.511 4.350 -0.007 0.000 0.280 235 E C -1.124 175.592 176.600 0.193 0.000 1.055 235 E CA -0.765 55.728 56.400 0.155 0.000 0.825 235 E CB 1.607 31.399 29.700 0.153 0.000 1.312 235 E HN 0.517 nan 8.360 nan 0.000 0.452 250 E N 0.813 121.029 120.200 0.027 0.000 2.493 250 E HA 0.337 4.683 4.350 -0.007 0.000 0.255 250 E C -0.485 176.130 176.600 0.024 0.000 0.999 250 E CA 0.582 57.001 56.400 0.032 0.000 0.934 250 E CB 0.572 30.288 29.700 0.026 0.000 0.940 250 E HN 0.459 nan 8.360 nan 0.000 0.473 251 Q N 1.191 121.008 119.800 0.028 0.000 2.685 251 Q HA 0.465 4.801 4.340 -0.007 0.000 0.301 251 Q C -1.249 174.760 176.000 0.016 0.000 0.924 251 Q CA -0.805 55.006 55.803 0.014 0.000 0.755 251 Q CB 2.781 31.521 28.738 0.005 0.000 1.470 251 Q HN 0.582 nan 8.270 nan 0.000 0.434 252 T N 0.679 115.234 114.554 0.001 0.000 3.012 252 T HA 0.308 4.654 4.350 -0.007 0.000 0.330 252 T C -2.135 172.555 174.700 -0.017 0.000 1.321 252 T CA -0.430 61.670 62.100 0.000 0.000 1.067 252 T CB 1.727 70.603 68.868 0.013 0.000 1.235 252 T HN 0.543 nan 8.240 nan 0.000 0.479 253 Q N 4.283 124.069 119.800 -0.024 0.000 2.321 253 Q HA 0.643 4.979 4.340 -0.007 0.000 0.270 253 Q C -1.454 174.527 176.000 -0.032 0.000 1.032 253 Q CA -0.791 54.990 55.803 -0.036 0.000 0.784 253 Q CB 1.487 30.195 28.738 -0.050 0.000 1.264 253 Q HN 0.618 nan 8.270 nan 0.000 0.448 254 L N 5.011 126.214 121.223 -0.033 0.000 2.331 254 L HA 0.433 4.769 4.340 -0.007 0.000 0.278 254 L C -0.612 176.223 176.870 -0.058 0.000 1.106 254 L CA 0.094 54.917 54.840 -0.028 0.000 0.824 254 L CB 0.763 42.810 42.059 -0.021 0.000 1.142 254 L HN 0.602 nan 8.230 nan 0.000 0.443 255 I N 3.908 124.449 120.570 -0.047 0.000 2.512 255 I HA 0.242 4.408 4.170 -0.007 0.000 0.287 255 I C -0.517 175.597 176.117 -0.004 0.000 1.069 255 I CA -0.743 60.480 61.300 -0.129 0.000 1.056 255 I CB 1.328 39.267 38.000 -0.101 0.000 1.229 255 I HN 0.510 nan 8.210 nan 0.000 0.429 256 F N 4.279 124.234 119.950 0.009 0.000 2.943 256 F HA -0.284 4.238 4.527 -0.007 0.000 0.258 256 F C 0.850 176.658 175.800 0.013 0.000 0.995 256 F CA 1.062 59.072 58.000 0.016 0.000 0.896 256 F CB -1.454 37.563 39.000 0.027 0.000 0.821 256 F HN 0.928 nan 8.300 nan 0.000 0.828 257 D N -2.117 118.363 120.400 0.134 0.000 2.702 257 D HA -0.131 4.505 4.640 -0.007 0.000 0.233 257 D C -0.647 175.705 176.300 0.086 0.000 1.164 257 D CA 0.680 54.732 54.000 0.088 0.000 0.638 257 D CB -1.457 39.389 40.800 0.076 0.000 1.041 257 D HN 0.229 nan 8.370 nan 0.000 0.422 258 V N 0.138 120.105 119.914 0.088 0.000 2.334 258 V HA 0.456 4.572 4.120 -0.007 0.000 0.281 258 V C -1.828 174.288 176.094 0.038 0.000 1.016 258 V CA -1.673 60.665 62.300 0.064 0.000 0.832 258 V CB 1.502 33.368 31.823 0.072 0.000 0.999 258 V HN 0.131 nan 8.190 nan 0.000 0.439 259 P HA 0.161 nan 4.420 nan 0.000 0.271 259 P C -0.331 176.981 177.300 0.021 0.000 1.380 259 P CA 0.091 63.203 63.100 0.020 0.000 0.992 259 P CB 0.804 32.517 31.700 0.022 0.000 1.230 260 V N 7.123 127.040 119.914 0.006 0.000 2.498 260 V HA 0.188 4.304 4.120 -0.007 0.000 0.279 260 V C -1.863 174.225 176.094 -0.010 0.000 1.048 260 V CA -1.954 60.342 62.300 -0.006 0.000 0.967 260 V CB 0.725 32.530 31.823 -0.030 0.000 0.988 260 V HN 0.370 nan 8.190 nan 0.000 0.473 261 P HA 0.170 nan 4.420 nan 0.000 0.266 261 P C -0.631 176.646 177.300 -0.039 0.000 1.195 261 P CA 0.113 63.225 63.100 0.019 0.000 0.768 261 P CB 0.491 32.258 31.700 0.112 0.000 0.838 262 K N 2.750 123.146 120.400 -0.006 0.000 2.512 262 K HA 0.698 5.014 4.320 -0.007 0.000 0.263 262 K C -1.609 174.996 176.600 0.008 0.000 0.966 262 K CA -0.757 55.520 56.287 -0.017 0.000 0.851 262 K CB 1.700 34.188 32.500 -0.021 0.000 1.395 262 K HN 0.347 nan 8.250 nan 0.000 0.440 263 I N 1.322 121.899 120.570 0.012 0.000 2.775 263 I HA 0.221 4.387 4.170 -0.007 0.000 0.295 263 I C -1.239 174.906 176.117 0.046 0.000 1.287 263 I CA -0.624 60.692 61.300 0.027 0.000 1.029 263 I CB 2.870 40.886 38.000 0.026 0.000 1.282 263 I HN 0.607 nan 8.210 nan 0.000 0.426 264 T N 4.818 119.406 114.554 0.056 0.000 2.812 264 T HA 0.333 4.679 4.350 -0.007 0.000 0.282 264 T C -0.938 173.807 174.700 0.075 0.000 0.990 264 T CA -0.364 61.794 62.100 0.098 0.000 0.960 264 T CB 1.967 70.889 68.868 0.090 0.000 0.948 264 T HN 0.291 nan 8.240 nan 0.000 0.438 265 V N 6.542 126.498 119.914 0.070 0.000 2.313 265 V HA 0.445 4.561 4.120 -0.007 0.000 0.278 265 V C -2.547 173.608 176.094 0.101 0.000 1.017 265 V CA -2.579 59.754 62.300 0.055 0.000 0.823 265 V CB 0.899 32.724 31.823 0.004 0.000 1.010 265 V HN 0.609 nan 8.190 nan 0.000 0.443 266 P HA -0.038 nan 4.420 nan 0.000 0.253 266 P C -1.056 176.355 177.300 0.184 0.000 1.159 266 P CA 0.676 63.844 63.100 0.115 0.000 0.779 266 P CB -0.281 31.463 31.700 0.074 0.000 0.745 267 F N 5.118 125.068 119.950 -0.001 0.000 2.403 267 F HA 0.301 4.824 4.527 -0.007 0.000 0.355 267 F C 1.263 177.059 175.800 -0.006 0.000 1.119 267 F CA -1.605 56.390 58.000 -0.009 0.000 1.007 267 F CB 1.082 40.069 39.000 -0.022 0.000 1.194 267 F HN 0.176 nan 8.300 nan 0.000 0.443 268 K N 4.142 124.489 120.400 -0.088 0.000 1.991 268 K HA 0.153 4.469 4.320 -0.007 0.000 0.208 268 K C 0.285 176.657 176.600 -0.380 0.000 1.038 268 K CA 2.268 58.447 56.287 -0.179 0.000 0.943 268 K CB -0.246 32.232 32.500 -0.037 0.000 0.736 268 K HN 0.514 nan 8.250 nan 0.000 0.440 269 V N -5.048 114.626 119.914 -0.400 0.000 4.671 269 V HA 0.212 4.328 4.120 -0.007 0.000 0.141 269 V C 1.063 177.061 176.094 -0.161 0.000 1.346 269 V CA -0.132 61.909 62.300 -0.431 0.000 0.938 269 V CB 0.005 31.689 31.823 -0.231 0.000 1.034 269 V HN 0.304 nan 8.190 nan 0.000 0.635 270 G N 2.232 111.022 108.800 -0.018 0.000 4.420 270 G HA2 0.473 4.429 3.960 -0.007 0.000 0.299 270 G HA3 0.473 4.429 3.960 -0.007 0.000 0.299 270 G C 0.157 175.135 174.900 0.129 0.000 1.343 270 G CA -0.126 45.019 45.100 0.074 0.000 1.272 270 G HN 0.651 nan 8.290 nan 0.000 0.610 271 R N 0.432 121.092 120.500 0.266 0.000 2.390 271 R HA 0.144 4.480 4.340 -0.007 0.000 0.291 271 R C -0.158 176.235 176.300 0.154 0.000 1.070 271 R CA -0.626 55.620 56.100 0.243 0.000 1.014 271 R CB 0.464 31.006 30.300 0.402 0.000 1.007 271 R HN 0.261 nan 8.270 nan 0.000 0.466 272 N N 4.337 123.085 118.700 0.079 0.000 2.400 272 N HA -0.010 4.726 4.740 -0.007 0.000 0.267 272 N C 0.627 176.133 175.510 -0.007 0.000 1.208 272 N CA -0.235 52.836 53.050 0.034 0.000 0.951 272 N CB 0.506 39.011 38.487 0.028 0.000 1.227 272 N HN 0.644 nan 8.380 nan 0.000 0.488 273 L N 3.343 124.533 121.223 -0.056 0.000 2.307 273 L HA 0.068 4.404 4.340 -0.007 0.000 0.211 273 L C 2.328 179.136 176.870 -0.103 0.000 1.099 273 L CA 0.456 55.213 54.840 -0.139 0.000 0.816 273 L CB -0.121 41.778 42.059 -0.266 0.000 0.952 273 L HN 0.634 nan 8.230 nan 0.000 0.455 274 A N -0.001 122.780 122.820 -0.065 0.000 1.898 274 A HA -0.172 4.144 4.320 -0.007 0.000 0.216 274 A C 2.205 179.774 177.584 -0.025 0.000 1.181 274 A CA 1.081 53.090 52.037 -0.048 0.000 0.620 274 A CB -0.465 18.521 19.000 -0.023 0.000 0.819 274 A HN 0.227 nan 8.150 nan 0.000 0.442 275 I N 0.652 121.219 120.570 -0.005 0.000 2.127 275 I HA -0.225 3.941 4.170 -0.007 0.000 0.241 275 I C 2.196 178.315 176.117 0.004 0.000 1.075 275 I CA 1.539 62.848 61.300 0.015 0.000 1.334 275 I CB -0.693 37.320 38.000 0.022 0.000 1.040 275 I HN 0.227 nan 8.210 nan 0.000 0.405 276 I N 0.601 121.161 120.570 -0.016 0.000 2.264 276 I HA -0.286 3.880 4.170 -0.007 0.000 0.248 276 I C 2.628 178.725 176.117 -0.033 0.000 1.111 276 I CA 1.552 62.839 61.300 -0.021 0.000 1.382 276 I CB -1.240 36.736 38.000 -0.040 0.000 1.060 276 I HN 0.209 nan 8.210 nan 0.000 0.418 277 I N 0.451 120.985 120.570 -0.060 0.000 2.277 277 I HA -0.201 3.965 4.170 -0.007 0.000 0.243 277 I C 2.469 178.545 176.117 -0.069 0.000 1.094 277 I CA 0.861 62.112 61.300 -0.082 0.000 1.393 277 I CB -0.330 37.598 38.000 -0.120 0.000 1.078 277 I HN 0.190 nan 8.210 nan 0.000 0.417 278 E N 0.556 120.721 120.200 -0.058 0.000 2.049 278 E HA -0.236 4.110 4.350 -0.007 0.000 0.198 278 E C 2.302 178.954 176.600 0.086 0.000 1.007 278 E CA 1.795 58.195 56.400 0.001 0.000 0.809 278 E CB -0.280 29.466 29.700 0.078 0.000 0.749 278 E HN 0.272 nan 8.360 nan 0.000 0.450 279 V N 1.292 121.243 119.914 0.061 0.000 2.490 279 V HA -0.272 3.844 4.120 -0.007 0.000 0.250 279 V C 2.286 178.413 176.094 0.054 0.000 1.061 279 V CA 1.711 64.046 62.300 0.058 0.000 1.064 279 V CB -0.738 31.109 31.823 0.040 0.000 0.670 279 V HN 0.332 nan 8.190 nan 0.000 0.461 280 A N 0.126 122.968 122.820 0.036 0.000 1.877 280 A HA -0.122 4.194 4.320 -0.007 0.000 0.216 280 A C 2.466 180.100 177.584 0.084 0.000 1.186 280 A CA 2.098 54.163 52.037 0.046 0.000 0.620 280 A CB -0.833 18.172 19.000 0.008 0.000 0.822 280 A HN 0.558 nan 8.150 nan 0.000 0.443 281 A N -0.525 122.331 122.820 0.060 0.000 1.865 281 A HA -0.186 4.130 4.320 -0.007 0.000 0.217 281 A C 2.293 179.977 177.584 0.168 0.000 1.191 281 A CA 2.004 54.098 52.037 0.094 0.000 0.623 281 A CB -0.608 18.419 19.000 0.045 0.000 0.826 281 A HN 0.528 nan 8.150 nan 0.000 0.444 282 M N -0.796 118.889 119.600 0.141 0.000 2.149 282 M HA -0.173 4.303 4.480 -0.007 0.000 0.261 282 M C 2.160 178.498 176.300 0.063 0.000 1.064 282 M CA 1.682 57.024 55.300 0.070 0.000 1.102 282 M CB -0.447 32.159 32.600 0.010 0.000 1.369 282 M HN 0.606 nan 8.290 nan 0.000 0.408 283 N N -0.292 118.460 118.700 0.087 0.000 2.250 283 N HA -0.121 4.615 4.740 -0.007 0.000 0.181 283 N C 1.714 177.284 175.510 0.100 0.000 1.017 283 N CA 0.674 53.768 53.050 0.074 0.000 0.866 283 N CB 0.101 38.632 38.487 0.072 0.000 0.985 283 N HN 0.170 nan 8.380 nan 0.000 0.429 284 F N 2.458 122.417 119.950 0.015 0.000 2.126 284 F HA -0.147 4.378 4.527 -0.003 0.000 0.299 284 F C 2.638 178.451 175.800 0.022 0.000 1.096 284 F CA 1.413 59.423 58.000 0.016 0.000 1.255 284 F CB -0.269 38.737 39.000 0.010 0.000 0.997 284 F HN -0.080 nan 8.300 nan 0.000 0.479 285 R N 0.342 120.920 120.500 0.130 0.000 2.062 285 R HA -0.097 4.239 4.340 -0.007 0.000 0.231 285 R C 2.440 178.709 176.300 -0.052 0.000 1.136 285 R CA 1.513 57.623 56.100 0.017 0.000 0.948 285 R CB -0.850 29.498 30.300 0.081 0.000 0.845 285 R HN 0.312 nan 8.270 nan 0.000 0.430 286 A N 0.988 123.797 122.820 -0.018 0.000 1.892 286 A HA -0.266 4.050 4.320 -0.007 0.000 0.218 286 A C 2.120 179.734 177.584 0.050 0.000 1.188 286 A CA 2.006 54.055 52.037 0.020 0.000 0.631 286 A CB -0.626 18.373 19.000 -0.002 0.000 0.822 286 A HN 0.414 nan 8.150 nan 0.000 0.447 287 K N -0.046 120.329 120.400 -0.040 0.000 2.074 287 K HA -0.173 4.143 4.320 -0.007 0.000 0.209 287 K C 2.334 178.853 176.600 -0.135 0.000 1.048 287 K CA 1.782 58.022 56.287 -0.078 0.000 0.926 287 K CB -0.205 32.215 32.500 -0.133 0.000 0.713 287 K HN 0.660 nan 8.250 nan 0.000 0.444 288 S N -0.159 115.394 115.700 -0.245 0.000 2.474 288 S HA -0.096 4.370 4.470 -0.007 0.000 0.235 288 S C 1.588 176.130 174.600 -0.096 0.000 0.997 288 S CA 0.846 58.909 58.200 -0.229 0.000 0.949 288 S CB -0.094 62.903 63.200 -0.337 0.000 0.766 288 S HN 0.259 nan 8.310 nan 0.000 0.517 289 M N 0.707 120.296 119.600 -0.017 0.000 2.453 289 M HA 0.316 4.792 4.480 -0.007 0.000 0.239 289 M C 1.490 177.784 176.300 -0.011 0.000 1.151 289 M CA 0.515 55.846 55.300 0.052 0.000 0.989 289 M CB 0.506 33.215 32.600 0.181 0.000 1.548 289 M HN 0.612 nan 8.290 nan 0.000 0.479 290 G N -0.286 108.463 108.800 -0.084 0.000 2.234 290 G HA2 -0.258 3.698 3.960 -0.007 0.000 0.235 290 G HA3 -0.258 3.698 3.960 -0.007 0.000 0.235 290 G C -0.213 174.519 174.900 -0.281 0.000 0.997 290 G CA -0.472 44.491 45.100 -0.227 0.000 0.623 290 G HN 0.430 nan 8.290 nan 0.000 0.514 291 Y N 0.548 120.825 120.300 -0.039 0.000 2.352 291 Y HA 0.652 5.202 4.550 -0.001 0.000 0.326 291 Y C 1.110 176.996 175.900 -0.023 0.000 1.166 291 Y CA 0.009 58.094 58.100 -0.025 0.000 1.182 291 Y CB 1.533 39.979 38.460 -0.024 0.000 1.216 291 Y HN 0.073 nan 8.280 nan 0.000 0.474 292 D N 0.278 120.764 120.400 0.144 0.000 2.618 292 D HA 0.177 4.813 4.640 -0.007 0.000 0.278 292 D C 1.174 177.519 176.300 0.075 0.000 1.203 292 D CA 1.203 55.248 54.000 0.075 0.000 1.073 292 D CB 0.961 41.782 40.800 0.036 0.000 1.632 292 D HN 0.618 nan 8.370 nan 0.000 0.473 293 A N -0.536 122.340 122.820 0.093 0.000 2.315 293 A HA -0.238 4.078 4.320 -0.007 0.000 0.214 293 A C 1.797 179.443 177.584 0.103 0.000 0.645 293 A CA 1.881 53.971 52.037 0.088 0.000 1.397 293 A CB -2.305 16.727 19.000 0.053 0.000 1.306 293 A HN 0.286 nan 8.150 nan 0.000 0.690 294 T N 1.481 116.075 114.554 0.066 0.000 2.720 294 T HA -0.152 4.193 4.350 -0.007 0.000 0.268 294 T C 1.737 176.518 174.700 0.136 0.000 1.037 294 T CA 2.110 64.257 62.100 0.079 0.000 1.144 294 T CB -0.416 68.471 68.868 0.030 0.000 0.864 294 T HN 0.929 nan 8.240 nan 0.000 0.444 295 K N 0.687 121.143 120.400 0.093 0.000 2.305 295 K HA 0.081 4.397 4.320 -0.007 0.000 0.199 295 K C 2.097 178.757 176.600 0.100 0.000 1.047 295 K CA 0.928 57.262 56.287 0.080 0.000 0.976 295 K CB -0.411 32.103 32.500 0.024 0.000 0.765 295 K HN 0.113 nan 8.250 nan 0.000 0.474 296 T N 1.200 115.832 114.554 0.129 0.000 2.867 296 T HA -0.104 4.242 4.350 -0.007 0.000 0.268 296 T C 1.213 175.999 174.700 0.144 0.000 1.057 296 T CA 1.101 63.279 62.100 0.130 0.000 1.136 296 T CB -0.267 68.681 68.868 0.133 0.000 0.874 296 T HN 0.302 nan 8.240 nan 0.000 0.466 297 F N 1.812 121.782 119.950 0.034 0.000 2.074 297 F HA 0.040 4.558 4.527 -0.014 0.000 0.293 297 F C 2.300 178.115 175.800 0.025 0.000 1.116 297 F CA 1.220 59.237 58.000 0.029 0.000 1.212 297 F CB -0.337 38.676 39.000 0.021 0.000 0.998 297 F HN -0.035 nan 8.300 nan 0.000 0.471 298 E N 0.993 121.284 120.200 0.151 0.000 2.119 298 E HA -0.341 4.005 4.350 -0.007 0.000 0.221 298 E C 2.229 178.784 176.600 -0.075 0.000 1.062 298 E CA 2.252 58.659 56.400 0.012 0.000 0.894 298 E CB -0.437 29.299 29.700 0.061 0.000 0.785 298 E HN 0.212 nan 8.360 nan 0.000 0.472 299 K N -0.001 120.392 120.400 -0.012 0.000 2.163 299 K HA -0.274 4.042 4.320 -0.007 0.000 0.210 299 K C 1.688 178.315 176.600 0.044 0.000 1.048 299 K CA 2.057 58.353 56.287 0.015 0.000 0.928 299 K CB -0.278 32.277 32.500 0.091 0.000 0.716 299 K HN 0.258 nan 8.250 nan 0.000 0.459 300 N N -0.263 118.401 118.700 -0.059 0.000 2.245 300 N HA 0.010 4.746 4.740 -0.007 0.000 0.185 300 N C 1.520 176.940 175.510 -0.150 0.000 1.036 300 N CA 0.445 53.456 53.050 -0.065 0.000 0.857 300 N CB 0.106 38.497 38.487 -0.160 0.000 1.015 300 N HN -0.021 nan 8.380 nan 0.000 0.436 301 L N 1.252 122.260 121.223 -0.360 0.000 3.483 301 L HA -0.478 3.858 4.340 -0.007 0.000 0.151 301 L C 1.471 178.238 176.870 -0.173 0.000 4.092 301 L CA 1.779 56.444 54.840 -0.291 0.000 0.973 301 L CB -1.034 40.828 42.059 -0.329 0.000 3.295 301 L HN 0.432 nan 8.230 nan 0.000 0.581 302 N N -1.424 117.166 118.700 -0.184 0.000 2.309 302 N HA -0.143 4.593 4.740 -0.007 0.000 0.182 302 N C 1.467 176.824 175.510 -0.255 0.000 1.018 302 N CA 1.702 54.622 53.050 -0.216 0.000 0.876 302 N CB -0.531 37.806 38.487 -0.250 0.000 0.972 302 N HN 0.610 nan 8.380 nan 0.000 0.434 303 H N 0.979 119.986 119.070 -0.105 0.000 2.321 303 H HA 0.062 4.616 4.556 -0.005 0.000 0.300 303 H C 2.225 177.506 175.328 -0.079 0.000 1.087 303 H CA 0.764 56.758 56.048 -0.091 0.000 1.319 303 H CB -0.066 29.652 29.762 -0.073 0.000 1.379 303 H HN 0.047 nan 8.280 nan 0.000 0.501 304 L N 0.442 121.679 121.223 0.024 0.000 2.012 304 L HA -0.203 4.133 4.340 -0.007 0.000 0.210 304 L C 2.008 178.867 176.870 -0.018 0.000 1.073 304 L CA 1.668 56.504 54.840 -0.008 0.000 0.748 304 L CB -0.367 41.662 42.059 -0.050 0.000 0.891 304 L HN 0.377 nan 8.230 nan 0.000 0.431 305 I N -0.838 119.705 120.570 -0.046 0.000 2.614 305 I HA -0.233 3.933 4.170 -0.007 0.000 0.258 305 I C 1.542 177.642 176.117 -0.028 0.000 1.189 305 I CA 0.824 62.101 61.300 -0.039 0.000 1.462 305 I CB 0.140 38.105 38.000 -0.057 0.000 1.092 305 I HN 0.427 nan 8.210 nan 0.000 0.442 306 E N -0.731 119.442 120.200 -0.045 0.000 4.050 306 E HA 0.197 4.543 4.350 -0.007 0.000 0.283 306 E C -0.381 176.235 176.600 0.027 0.000 0.811 306 E CA -0.449 55.917 56.400 -0.057 0.000 1.609 306 E CB 0.393 29.973 29.700 -0.200 0.000 2.009 306 E HN 0.376 nan 8.360 nan 0.000 0.442 307 H N 0.261 119.340 119.070 0.015 0.000 2.562 307 H HA 0.408 4.962 4.556 -0.004 0.000 0.230 307 H C -0.674 174.694 175.328 0.065 0.000 1.415 307 H CA -1.017 55.050 56.048 0.031 0.000 1.454 307 H CB -0.571 29.201 29.762 0.016 0.000 1.716 307 H HN 0.309 nan 8.280 nan 0.000 0.538 308 N N 0.000 118.750 118.700 0.084 0.000 1.763 308 N HA 0.000 4.736 4.740 -0.007 0.000 0.220 308 N CA 0.000 53.224 53.050 0.289 0.000 0.885 308 N CB 0.000 38.598 38.487 0.186 0.000 1.341 308 N HN 0.000 nan 8.380 nan 0.000 0.667