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_A DATA FIRST_RESID 135 DATA SEQUENCE ERRSMHGVLV DIYGLGVLIT GDSGVGKSET ALELVQRGHR LIADDRVDVY DATA SEQUENCE QQDEQTIVGA APPILSHLLE IRGLGIIDVM NLFGAGAVRE DTTISLIVHL DATA SEQUENCE EXXXXXXXXX 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 0.000 176.605 176.600 0.008 0.000 1.382 135 E CA 0.000 56.329 56.400 -0.118 0.000 0.976 135 E CB 0.000 29.611 29.700 -0.148 0.000 0.812 136 R N 0.558 121.102 120.500 0.073 0.000 3.067 136 R HA 0.679 5.020 4.340 0.001 0.000 0.222 136 R C -0.644 175.833 176.300 0.296 0.000 1.551 136 R CA -0.266 55.925 56.100 0.151 0.000 1.034 136 R CB 1.300 31.652 30.300 0.086 0.000 1.889 136 R HN -0.086 nan 8.270 nan 0.000 0.526 137 R N -1.664 118.968 120.500 0.219 0.000 3.569 137 R HA 0.148 4.489 4.340 0.001 0.000 0.256 137 R C -2.158 174.195 176.300 0.088 0.000 0.855 137 R CA -0.275 55.934 56.100 0.181 0.000 0.768 137 R CB -0.120 30.313 30.300 0.222 0.000 1.489 137 R HN 0.552 nan 8.270 nan 0.000 0.485 138 S N -0.046 115.672 115.700 0.030 0.000 2.590 138 S HA 0.737 5.207 4.470 0.001 0.000 0.286 138 S C -1.499 173.097 174.600 -0.007 0.000 1.147 138 S CA -0.625 57.586 58.200 0.019 0.000 0.963 138 S CB 0.501 63.716 63.200 0.026 0.000 1.124 138 S HN 0.383 nan 8.310 nan 0.000 0.458 139 M N 2.799 122.395 119.600 -0.006 0.000 2.662 139 M HA 0.457 4.938 4.480 0.001 0.000 0.310 139 M C -0.816 175.515 176.300 0.052 0.000 1.204 139 M CA -0.837 54.462 55.300 -0.002 0.000 0.891 139 M CB 1.884 34.455 32.600 -0.048 0.000 1.732 139 M HN 0.789 nan 8.290 nan 0.000 0.467 140 H N 0.084 119.126 119.070 -0.047 0.000 2.502 140 H HA 0.736 5.293 4.556 0.001 0.000 0.327 140 H C -0.164 175.142 175.328 -0.037 0.000 1.099 140 H CA 1.005 57.033 56.048 -0.034 0.000 1.323 140 H CB 0.854 30.599 29.762 -0.028 0.000 1.450 140 H HN 0.768 nan 8.280 nan 0.000 0.502 141 G N 1.811 110.407 108.800 -0.340 0.000 2.350 141 G HA2 0.211 4.172 3.960 0.001 0.000 0.282 141 G HA3 0.211 4.172 3.960 0.001 0.000 0.282 141 G C -1.923 172.860 174.900 -0.196 0.000 1.314 141 G CA -0.260 44.683 45.100 -0.262 0.000 0.915 141 G HN 0.650 nan 8.290 nan 0.000 0.499 142 V N 0.424 120.251 119.914 -0.144 0.000 2.588 142 V HA 0.654 4.775 4.120 0.001 0.000 0.304 142 V C -0.745 175.293 176.094 -0.094 0.000 1.042 142 V CA -0.669 61.564 62.300 -0.112 0.000 0.877 142 V CB 1.534 33.291 31.823 -0.110 0.000 0.996 142 V HN 0.903 nan 8.190 nan 0.000 0.425 143 L N 7.977 129.156 121.223 -0.074 0.000 2.277 143 L HA 0.691 5.032 4.340 0.001 0.000 0.284 143 L C -0.236 176.599 176.870 -0.058 0.000 1.028 143 L CA -0.012 54.788 54.840 -0.067 0.000 0.835 143 L CB 1.258 43.285 42.059 -0.053 0.000 1.215 143 L HN 0.552 nan 8.230 nan 0.000 0.425 144 V N 1.319 121.184 119.914 -0.080 0.000 2.769 144 V HA 0.705 4.825 4.120 0.001 0.000 0.312 144 V C -0.702 175.338 176.094 -0.090 0.000 1.058 144 V CA -0.730 61.520 62.300 -0.083 0.000 0.952 144 V CB 1.889 33.645 31.823 -0.111 0.000 1.019 144 V HN 0.745 nan 8.190 nan 0.000 0.445 145 D N 3.256 123.611 120.400 -0.074 0.000 2.441 145 D HA 0.394 5.034 4.640 0.001 0.000 0.231 145 D C -0.772 175.456 176.300 -0.119 0.000 1.073 145 D CA -0.463 53.494 54.000 -0.072 0.000 0.850 145 D CB 1.064 41.846 40.800 -0.029 0.000 1.062 145 D HN 0.457 nan 8.370 nan 0.000 0.524 146 I N 5.174 125.609 120.570 -0.225 0.000 2.330 146 I HA 0.188 4.359 4.170 0.001 0.000 0.289 146 I C 0.082 176.049 176.117 -0.251 0.000 1.001 146 I CA -0.683 60.300 61.300 -0.528 0.000 1.193 146 I CB 0.024 37.656 38.000 -0.614 0.000 1.345 146 I HN 0.534 nan 8.210 nan 0.000 0.461 147 Y N 5.087 125.390 120.300 0.004 0.000 3.396 147 Y HA -0.265 4.286 4.550 0.002 0.000 0.214 147 Y C 1.637 177.552 175.900 0.025 0.000 1.203 147 Y CA 0.659 58.784 58.100 0.043 0.000 1.401 147 Y CB -1.646 36.828 38.460 0.022 0.000 1.409 147 Y HN 0.939 nan 8.280 nan 0.000 0.594 148 G N -0.846 108.023 108.800 0.115 0.000 2.179 148 G HA2 -0.316 3.644 3.960 0.001 0.000 0.260 148 G HA3 -0.316 3.644 3.960 0.001 0.000 0.260 148 G C -0.208 174.730 174.900 0.062 0.000 0.977 148 G CA 0.055 45.204 45.100 0.082 0.000 0.641 148 G HN 0.512 nan 8.290 nan 0.000 0.533 149 L N 1.755 123.011 121.223 0.055 0.000 2.295 149 L HA 0.768 5.108 4.340 0.001 0.000 0.285 149 L C 0.840 177.686 176.870 -0.041 0.000 1.035 149 L CA 0.062 54.920 54.840 0.030 0.000 0.806 149 L CB 1.340 43.443 42.059 0.072 0.000 1.214 149 L HN 0.340 nan 8.230 nan 0.000 0.426 150 G N 4.869 113.636 108.800 -0.054 0.000 2.360 150 G HA2 0.481 4.442 3.960 0.001 0.000 0.279 150 G HA3 0.481 4.442 3.960 0.001 0.000 0.279 150 G C -0.799 174.024 174.900 -0.128 0.000 1.189 150 G CA 0.100 45.150 45.100 -0.083 0.000 0.941 150 G HN 0.855 nan 8.290 nan 0.000 0.445 151 V N 2.774 122.609 119.914 -0.132 0.000 2.656 151 V HA 0.777 4.897 4.120 0.001 0.000 0.307 151 V C -1.003 175.014 176.094 -0.128 0.000 1.051 151 V CA -1.392 60.816 62.300 -0.152 0.000 0.893 151 V CB 1.875 33.596 31.823 -0.170 0.000 0.999 151 V HN 0.576 nan 8.190 nan 0.000 0.426 152 L N 6.968 128.116 121.223 -0.125 0.000 2.262 152 L HA 0.590 4.930 4.340 0.001 0.000 0.288 152 L C -0.281 176.531 176.870 -0.096 0.000 1.035 152 L CA -0.394 54.382 54.840 -0.107 0.000 0.820 152 L CB 0.946 42.943 42.059 -0.103 0.000 1.204 152 L HN 0.653 nan 8.230 nan 0.000 0.424 153 I N 4.739 125.250 120.570 -0.098 0.000 2.308 153 I HA 0.223 4.394 4.170 0.001 0.000 0.293 153 I C 0.523 176.597 176.117 -0.072 0.000 1.078 153 I CA -0.168 61.080 61.300 -0.087 0.000 1.292 153 I CB 0.337 38.270 38.000 -0.112 0.000 1.423 153 I HN 0.611 nan 8.210 nan 0.000 0.493 154 T N 1.593 116.148 114.554 0.001 0.000 2.929 154 T HA 0.756 5.107 4.350 0.001 0.000 0.284 154 T C 0.364 175.191 174.700 0.211 0.000 1.014 154 T CA -0.546 61.591 62.100 0.062 0.000 1.051 154 T CB 1.967 70.845 68.868 0.017 0.000 1.028 154 T HN 1.136 nan 8.240 nan 0.000 0.485 155 G N 2.023 110.926 108.800 0.173 0.000 3.439 155 G HA2 0.030 3.991 3.960 0.001 0.000 0.686 155 G HA3 0.030 3.991 3.960 0.001 0.000 0.686 155 G C -0.714 174.205 174.900 0.032 0.000 1.075 155 G CA -0.730 44.464 45.100 0.157 0.000 0.926 155 G HN 0.871 nan 8.290 nan 0.000 0.485 156 D N 0.298 120.744 120.400 0.077 0.000 2.249 156 D HA 0.681 5.322 4.640 0.001 0.000 0.269 156 D C 1.243 177.569 176.300 0.043 0.000 1.220 156 D CA 1.198 55.230 54.000 0.055 0.000 1.016 156 D CB 0.382 41.253 40.800 0.117 0.000 1.133 156 D HN 1.504 nan 8.370 nan 0.000 0.533 157 S N -2.248 113.487 115.700 0.058 0.000 3.493 157 S HA 0.096 4.567 4.470 0.001 0.000 0.825 157 S C 0.781 175.452 174.600 0.119 0.000 1.181 157 S CA 1.300 59.554 58.200 0.090 0.000 1.045 157 S CB -1.107 62.160 63.200 0.112 0.000 0.630 157 S HN 1.527 nan 8.310 nan 0.000 0.345 158 G N 0.959 109.864 108.800 0.174 0.000 2.153 158 G HA2 -0.070 3.890 3.960 0.001 0.000 0.252 158 G HA3 -0.070 3.890 3.960 0.001 0.000 0.252 158 G C 1.372 176.326 174.900 0.090 0.000 0.994 158 G CA 0.982 46.206 45.100 0.208 0.000 0.698 158 G HN 2.329 nan 8.290 nan 0.000 0.521 159 V N -1.742 118.208 119.914 0.059 0.000 3.919 159 V HA -0.249 3.872 4.120 0.001 0.000 0.203 159 V C 1.978 178.071 176.094 -0.002 0.000 0.540 159 V CA 2.227 64.543 62.300 0.028 0.000 0.950 159 V CB -1.204 30.637 31.823 0.029 0.000 1.024 159 V HN 2.003 nan 8.190 nan 0.000 1.096 160 G N -0.425 108.358 108.800 -0.028 0.000 2.466 160 G HA2 0.143 4.103 3.960 0.001 0.000 0.204 160 G HA3 0.143 4.103 3.960 0.001 0.000 0.204 160 G C 0.699 175.546 174.900 -0.089 0.000 1.600 160 G CA 0.675 45.718 45.100 -0.095 0.000 1.038 160 G HN 0.678 nan 8.290 nan 0.000 0.515 161 K N -1.624 118.703 120.400 -0.122 0.000 6.280 161 K HA -0.356 3.965 4.320 0.001 0.000 0.381 161 K C 2.714 179.263 176.600 -0.086 0.000 0.627 161 K CA 2.992 59.210 56.287 -0.114 0.000 1.297 161 K CB -1.486 30.936 32.500 -0.129 0.000 0.809 161 K HN 0.413 nan 8.250 nan 0.000 0.885 162 S N 0.557 116.219 115.700 -0.063 0.000 2.377 162 S HA -0.310 4.160 4.470 0.001 0.000 0.224 162 S C 1.882 176.459 174.600 -0.039 0.000 1.042 162 S CA 2.045 60.220 58.200 -0.041 0.000 1.086 162 S CB -0.538 62.651 63.200 -0.018 0.000 0.995 162 S HN 0.491 nan 8.310 nan 0.000 0.428 163 E N 0.512 120.693 120.200 -0.032 0.000 2.118 163 E HA -0.141 4.210 4.350 0.001 0.000 0.195 163 E C 2.098 178.672 176.600 -0.044 0.000 0.992 163 E CA 1.491 57.876 56.400 -0.025 0.000 0.804 163 E CB -0.225 29.466 29.700 -0.014 0.000 0.741 163 E HN 0.499 nan 8.360 nan 0.000 0.458 164 T N -0.298 114.216 114.554 -0.067 0.000 2.812 164 T HA -0.071 4.280 4.350 0.001 0.000 0.264 164 T C 1.728 176.377 174.700 -0.084 0.000 1.042 164 T CA 1.040 63.090 62.100 -0.083 0.000 1.140 164 T CB -0.273 68.525 68.868 -0.117 0.000 0.870 164 T HN 0.341 nan 8.240 nan 0.000 0.445 165 A N 0.913 123.682 122.820 -0.086 0.000 2.042 165 A HA -0.100 4.220 4.320 0.001 0.000 0.222 165 A C 2.147 179.664 177.584 -0.112 0.000 1.167 165 A CA 1.402 53.385 52.037 -0.090 0.000 0.649 165 A CB -0.644 18.310 19.000 -0.076 0.000 0.809 165 A HN 0.456 nan 8.150 nan 0.000 0.457 166 L N -0.693 120.471 121.223 -0.099 0.000 2.102 166 L HA 0.002 4.342 4.340 0.001 0.000 0.202 166 L C 2.197 178.981 176.870 -0.142 0.000 1.076 166 L CA 1.887 56.651 54.840 -0.126 0.000 0.761 166 L CB -0.581 41.450 42.059 -0.047 0.000 0.921 166 L HN 0.307 nan 8.230 nan 0.000 0.444 167 E N -0.006 120.144 120.200 -0.082 0.000 2.097 167 E HA -0.253 4.098 4.350 0.001 0.000 0.196 167 E C 2.257 178.809 176.600 -0.080 0.000 1.000 167 E CA 1.774 58.137 56.400 -0.062 0.000 0.804 167 E CB -0.401 29.274 29.700 -0.041 0.000 0.740 167 E HN 0.519 nan 8.360 nan 0.000 0.454 168 L N 0.055 121.232 121.223 -0.077 0.000 2.109 168 L HA -0.127 4.213 4.340 0.001 0.000 0.207 168 L C 2.533 179.332 176.870 -0.119 0.000 1.086 168 L CA 0.459 55.293 54.840 -0.011 0.000 0.760 168 L CB -0.255 41.808 42.059 0.007 0.000 0.910 168 L HN -0.023 nan 8.230 nan 0.000 0.437 169 V N -0.942 118.824 119.914 -0.248 0.000 2.323 169 V HA -0.229 3.892 4.120 0.001 0.000 0.244 169 V C 2.394 178.212 176.094 -0.459 0.000 1.041 169 V CA 1.336 63.381 62.300 -0.425 0.000 1.025 169 V CB -0.395 31.015 31.823 -0.688 0.000 0.656 169 V HN 0.419 nan 8.190 nan 0.000 0.451 170 Q N -0.045 119.521 119.800 -0.391 0.000 2.439 170 Q HA -0.097 4.244 4.340 0.001 0.000 0.211 170 Q C 2.004 177.928 176.000 -0.127 0.000 0.978 170 Q CA 1.149 56.861 55.803 -0.151 0.000 0.897 170 Q CB -0.196 28.550 28.738 0.013 0.000 0.956 170 Q HN 0.585 nan 8.270 nan 0.000 0.483 171 R N -1.737 118.633 120.500 -0.216 0.000 2.393 171 R HA 0.196 4.537 4.340 0.001 0.000 0.244 171 R C 0.874 176.876 176.300 -0.497 0.000 0.920 171 R CA 0.525 56.465 56.100 -0.268 0.000 1.076 171 R CB 0.727 30.901 30.300 -0.209 0.000 1.119 171 R HN 0.226 nan 8.270 nan 0.000 0.524 172 G N 0.522 109.056 108.800 -0.443 0.000 2.163 172 G HA2 -0.201 3.760 3.960 0.001 0.000 0.213 172 G HA3 -0.201 3.760 3.960 0.001 0.000 0.213 172 G C -0.001 174.623 174.900 -0.460 0.000 0.991 172 G CA -0.434 44.426 45.100 -0.400 0.000 0.653 172 G HN 0.315 nan 8.290 nan 0.000 0.518 173 H N -0.330 118.630 119.070 -0.184 0.000 2.580 173 H HA 0.745 5.301 4.556 0.001 0.000 0.324 173 H C 0.490 175.719 175.328 -0.165 0.000 1.436 173 H CA -0.307 55.623 56.048 -0.197 0.000 1.464 173 H CB 0.675 30.288 29.762 -0.248 0.000 1.752 173 H HN 0.211 nan 8.280 nan 0.000 0.726 174 R N 0.413 120.917 120.500 0.007 0.000 2.534 174 R HA 0.277 4.618 4.340 0.001 0.000 0.301 174 R C -0.934 175.341 176.300 -0.042 0.000 0.961 174 R CA -0.933 55.141 56.100 -0.043 0.000 0.871 174 R CB 1.657 31.937 30.300 -0.033 0.000 1.170 174 R HN 0.232 nan 8.270 nan 0.000 0.446 175 L N 4.470 125.664 121.223 -0.047 0.000 2.290 175 L HA 0.323 4.664 4.340 0.001 0.000 0.284 175 L C 0.113 177.037 176.870 0.090 0.000 1.078 175 L CA 0.535 55.378 54.840 0.005 0.000 0.815 175 L CB 0.770 42.839 42.059 0.016 0.000 1.162 175 L HN 0.787 nan 8.230 nan 0.000 0.435 176 I N 4.029 124.646 120.570 0.078 0.000 2.685 176 I HA 0.356 4.526 4.170 0.001 0.000 0.251 176 I C 0.545 176.718 176.117 0.093 0.000 1.102 176 I CA 0.692 62.069 61.300 0.128 0.000 1.442 176 I CB -0.015 38.018 38.000 0.055 0.000 1.194 176 I HN 0.724 nan 8.210 nan 0.000 0.448 177 A N 0.394 123.227 122.820 0.021 0.000 2.491 177 A HA 0.412 4.733 4.320 0.001 0.000 0.293 177 A C -1.589 175.976 177.584 -0.032 0.000 1.047 177 A CA -0.597 51.424 52.037 -0.026 0.000 0.735 177 A CB 1.085 20.058 19.000 -0.045 0.000 1.281 177 A HN 0.072 nan 8.150 nan 0.000 0.398 178 D N 1.463 121.844 120.400 -0.031 0.000 2.283 178 D HA 0.421 5.061 4.640 0.001 0.000 0.248 178 D C 0.855 177.126 176.300 -0.049 0.000 1.072 178 D CA 1.041 55.015 54.000 -0.044 0.000 0.929 178 D CB 1.412 42.196 40.800 -0.026 0.000 1.182 178 D HN 0.623 nan 8.370 nan 0.000 0.433 179 D N 0.144 120.493 120.400 -0.084 0.000 3.958 179 D HA -0.263 4.377 4.640 0.001 0.000 0.210 179 D C -0.091 176.200 176.300 -0.015 0.000 1.329 179 D CA 1.774 55.732 54.000 -0.070 0.000 2.355 179 D CB -0.366 40.444 40.800 0.016 0.000 1.233 179 D HN 0.560 nan 8.370 nan 0.000 0.407 180 R N -0.082 120.422 120.500 0.006 0.000 2.532 180 R HA 0.594 4.934 4.340 0.001 0.000 0.297 180 R C -1.573 174.727 176.300 -0.001 0.000 0.984 180 R CA -0.644 55.474 56.100 0.030 0.000 0.884 180 R CB 1.707 32.034 30.300 0.046 0.000 1.182 180 R HN -0.022 nan 8.270 nan 0.000 0.442 181 V N 3.500 123.413 119.914 -0.002 0.000 2.540 181 V HA 0.291 4.412 4.120 0.001 0.000 0.302 181 V C -0.654 175.447 176.094 0.011 0.000 1.035 181 V CA -0.952 61.343 62.300 -0.009 0.000 0.873 181 V CB 1.969 33.775 31.823 -0.029 0.000 0.992 181 V HN 0.738 nan 8.190 nan 0.000 0.428 182 D N 3.171 123.589 120.400 0.030 0.000 2.339 182 D HA 0.305 4.946 4.640 0.001 0.000 0.241 182 D C -0.400 175.960 176.300 0.099 0.000 1.183 182 D CA 0.253 54.296 54.000 0.072 0.000 0.859 182 D CB 2.131 42.982 40.800 0.086 0.000 1.067 182 D HN 0.362 nan 8.370 nan 0.000 0.484 183 V N 4.926 124.906 119.914 0.109 0.000 2.459 183 V HA 0.582 4.703 4.120 0.001 0.000 0.295 183 V C -1.129 175.168 176.094 0.338 0.000 1.029 183 V CA -0.355 62.009 62.300 0.106 0.000 0.874 183 V CB 0.931 32.752 31.823 -0.004 0.000 0.985 183 V HN 0.500 nan 8.190 nan 0.000 0.438 184 Y N 3.245 123.684 120.300 0.232 0.000 2.914 184 Y HA 0.715 5.266 4.550 0.001 0.000 0.315 184 Y C -0.530 175.497 175.900 0.211 0.000 1.345 184 Y CA -1.186 57.066 58.100 0.252 0.000 1.121 184 Y CB 1.365 39.869 38.460 0.074 0.000 1.363 184 Y HN 0.567 nan 8.280 nan 0.000 0.566 185 Q N 1.388 121.380 119.800 0.320 0.000 2.321 185 Q HA 0.280 4.620 4.340 0.001 0.000 0.270 185 Q C -0.808 175.307 176.000 0.192 0.000 1.032 185 Q CA -0.680 55.217 55.803 0.157 0.000 0.784 185 Q CB 2.480 31.258 28.738 0.067 0.000 1.264 185 Q HN 0.881 nan 8.270 nan 0.000 0.448 186 Q N 2.523 122.380 119.800 0.096 0.000 2.225 186 Q HA 0.136 4.477 4.340 0.001 0.000 0.357 186 Q C -0.217 175.827 176.000 0.074 0.000 1.007 186 Q CA 0.644 56.518 55.803 0.119 0.000 0.776 186 Q CB -0.011 28.768 28.738 0.067 0.000 2.677 186 Q HN 0.693 nan 8.270 nan 0.000 0.438 187 D N 0.245 120.675 120.400 0.051 0.000 2.349 187 D HA -0.069 4.572 4.640 0.001 0.000 0.239 187 D C 0.536 176.859 176.300 0.038 0.000 1.315 187 D CA 0.392 54.416 54.000 0.040 0.000 0.937 187 D CB 0.386 41.206 40.800 0.034 0.000 1.133 187 D HN 0.523 nan 8.370 nan 0.000 0.489 188 E N 0.052 120.272 120.200 0.033 0.000 2.526 188 E HA -0.166 4.185 4.350 0.001 0.000 0.198 188 E C 0.358 176.981 176.600 0.038 0.000 1.091 188 E CA 0.540 56.960 56.400 0.033 0.000 0.880 188 E CB -0.383 29.333 29.700 0.027 0.000 0.873 188 E HN 0.621 nan 8.360 nan 0.000 0.527 189 Q N -0.777 119.046 119.800 0.038 0.000 1.983 189 Q HA 0.213 4.554 4.340 0.001 0.000 0.204 189 Q C -0.600 175.422 176.000 0.036 0.000 0.789 189 Q CA -0.279 55.548 55.803 0.039 0.000 1.007 189 Q CB 0.381 29.142 28.738 0.038 0.000 1.229 189 Q HN -0.089 nan 8.270 nan 0.000 0.431 190 T N 2.148 116.721 114.554 0.032 0.000 2.815 190 T HA 0.462 4.813 4.350 0.001 0.000 0.289 190 T C -0.573 174.125 174.700 -0.003 0.000 1.000 190 T CA -0.424 61.684 62.100 0.014 0.000 0.958 190 T CB 1.082 69.958 68.868 0.014 0.000 0.944 190 T HN 0.158 nan 8.240 nan 0.000 0.442 191 I N 3.698 124.252 120.570 -0.026 0.000 2.440 191 I HA 0.429 4.599 4.170 0.001 0.000 0.294 191 I C 0.164 176.181 176.117 -0.167 0.000 0.995 191 I CA -0.838 60.421 61.300 -0.069 0.000 1.306 191 I CB 1.490 39.465 38.000 -0.041 0.000 1.407 191 I HN 0.298 nan 8.210 nan 0.000 0.501 192 V N 4.676 124.375 119.914 -0.359 0.000 2.555 192 V HA 0.713 4.833 4.120 0.001 0.000 0.302 192 V C 0.455 176.321 176.094 -0.380 0.000 1.038 192 V CA -0.641 61.402 62.300 -0.429 0.000 0.887 192 V CB 1.876 33.285 31.823 -0.690 0.000 0.991 192 V HN 0.923 nan 8.190 nan 0.000 0.434 193 G N 2.466 111.152 108.800 -0.191 0.000 2.388 193 G HA2 0.767 4.727 3.960 0.001 0.000 0.330 193 G HA3 0.767 4.727 3.960 0.001 0.000 0.330 193 G C -0.646 174.234 174.900 -0.033 0.000 1.142 193 G CA -0.123 44.918 45.100 -0.098 0.000 0.908 193 G HN 1.112 nan 8.290 nan 0.000 0.473 194 A N 0.677 123.513 122.820 0.026 0.000 2.469 194 A HA 0.911 5.231 4.320 0.001 0.000 0.299 194 A C 0.190 177.791 177.584 0.029 0.000 1.098 194 A CA -0.204 51.870 52.037 0.062 0.000 0.737 194 A CB 1.465 20.550 19.000 0.142 0.000 1.312 194 A HN 1.875 nan 8.150 nan 0.000 0.414 195 A N 2.116 124.941 122.820 0.009 0.000 2.401 195 A HA 0.641 4.961 4.320 0.001 0.000 0.259 195 A C -2.182 175.371 177.584 -0.053 0.000 1.103 195 A CA -1.235 50.757 52.037 -0.075 0.000 0.789 195 A CB -0.552 18.334 19.000 -0.191 0.000 1.035 195 A HN 0.598 nan 8.150 nan 0.000 0.491 196 P HA 0.132 nan 4.420 nan 0.000 0.268 196 P C -2.224 175.047 177.300 -0.049 0.000 1.205 196 P CA -1.051 62.025 63.100 -0.039 0.000 0.771 196 P CB 0.219 31.896 31.700 -0.039 0.000 0.858 197 P HA -0.018 nan 4.420 nan 0.000 0.242 197 P C 0.988 178.277 177.300 -0.018 0.000 1.197 197 P CA 0.512 63.602 63.100 -0.016 0.000 0.765 197 P CB 0.162 31.861 31.700 -0.002 0.000 0.936 198 I N 0.191 120.746 120.570 -0.025 0.000 4.049 198 I HA 0.050 4.221 4.170 0.001 0.000 0.237 198 I C 0.882 176.984 176.117 -0.024 0.000 1.076 198 I CA 0.150 61.440 61.300 -0.017 0.000 1.610 198 I CB -0.573 37.422 38.000 -0.009 0.000 1.544 198 I HN -0.216 nan 8.210 nan 0.000 0.458 199 L N 2.143 123.349 121.223 -0.029 0.000 2.697 199 L HA 0.262 4.602 4.340 0.001 0.000 0.239 199 L C 0.262 177.093 176.870 -0.066 0.000 1.430 199 L CA 0.066 54.889 54.840 -0.030 0.000 1.193 199 L CB -0.696 41.352 42.059 -0.018 0.000 1.516 199 L HN 0.155 nan 8.230 nan 0.000 0.439 200 S N 0.830 116.481 115.700 -0.081 0.000 2.452 200 S HA 0.279 4.750 4.470 0.001 0.000 0.284 200 S C 0.410 174.911 174.600 -0.164 0.000 1.171 200 S CA -0.223 57.852 58.200 -0.207 0.000 1.064 200 S CB -0.338 62.767 63.200 -0.157 0.000 0.967 200 S HN 0.854 nan 8.310 nan 0.000 0.484 201 H N 1.624 120.703 119.070 0.016 0.000 2.713 201 H HA -0.154 4.402 4.556 0.001 0.000 0.311 201 H C -0.607 174.737 175.328 0.025 0.000 1.175 201 H CA 0.774 56.832 56.048 0.018 0.000 1.143 201 H CB -1.854 27.922 29.762 0.024 0.000 1.434 201 H HN 0.454 nan 8.280 nan 0.000 0.418 202 L N 0.835 122.098 121.223 0.067 0.000 2.334 202 L HA 0.631 4.972 4.340 0.001 0.000 0.273 202 L C 0.105 177.001 176.870 0.044 0.000 1.013 202 L CA -1.308 53.568 54.840 0.060 0.000 0.816 202 L CB 1.387 43.466 42.059 0.034 0.000 1.278 202 L HN 0.118 nan 8.230 nan 0.000 0.431 203 L N -0.520 120.732 121.223 0.049 0.000 2.327 203 L HA 0.710 5.050 4.340 0.001 0.000 0.258 203 L C -0.680 176.210 176.870 0.033 0.000 1.024 203 L CA -0.617 54.242 54.840 0.031 0.000 0.825 203 L CB 1.439 43.511 42.059 0.021 0.000 1.386 203 L HN 0.398 nan 8.230 nan 0.000 0.417 204 E N 1.554 121.768 120.200 0.024 0.000 2.191 204 E HA 0.482 4.833 4.350 0.001 0.000 0.263 204 E C -1.771 174.843 176.600 0.023 0.000 0.881 204 E CA -0.524 55.891 56.400 0.025 0.000 0.757 204 E CB 1.818 31.531 29.700 0.022 0.000 1.147 204 E HN 0.573 nan 8.360 nan 0.000 0.414 205 I N 4.438 125.023 120.570 0.027 0.000 2.389 205 I HA 0.324 4.494 4.170 0.001 0.000 0.288 205 I C 0.462 176.592 176.117 0.023 0.000 0.999 205 I CA -0.763 60.552 61.300 0.025 0.000 1.129 205 I CB 1.351 39.371 38.000 0.032 0.000 1.288 205 I HN 0.377 nan 8.210 nan 0.000 0.444 206 R N 4.179 124.692 120.500 0.021 0.000 2.421 206 R HA 0.414 4.754 4.340 0.001 0.000 0.305 206 R C 0.962 177.273 176.300 0.018 0.000 1.039 206 R CA 0.537 56.648 56.100 0.019 0.000 1.003 206 R CB 0.330 30.641 30.300 0.019 0.000 0.959 206 R HN 1.000 nan 8.270 nan 0.000 0.427 207 G N 2.068 110.878 108.800 0.016 0.000 2.255 207 G HA2 -0.246 3.714 3.960 0.001 0.000 0.196 207 G HA3 -0.246 3.714 3.960 0.001 0.000 0.196 207 G C 0.320 175.228 174.900 0.015 0.000 0.998 207 G CA 0.190 45.299 45.100 0.015 0.000 0.656 207 G HN 0.540 nan 8.290 nan 0.000 0.490 208 L N -3.194 118.039 121.223 0.017 0.000 3.617 208 L HA 0.725 5.065 4.340 0.001 0.000 0.336 208 L C 1.387 178.267 176.870 0.017 0.000 1.141 208 L CA 0.752 55.601 54.840 0.016 0.000 1.225 208 L CB -0.019 42.051 42.059 0.018 0.000 1.725 208 L HN 1.746 nan 8.230 nan 0.000 0.621 209 G N 1.308 110.120 108.800 0.020 0.000 2.709 209 G HA2 -0.134 3.827 3.960 0.001 0.000 0.228 209 G HA3 -0.134 3.827 3.960 0.001 0.000 0.228 209 G C -0.683 174.231 174.900 0.024 0.000 1.215 209 G CA -0.200 44.912 45.100 0.019 0.000 1.003 209 G HN 0.145 nan 8.290 nan 0.000 0.584 210 I N 2.195 122.780 120.570 0.024 0.000 2.336 210 I HA 0.600 4.770 4.170 0.001 0.000 0.292 210 I C 0.610 176.748 176.117 0.036 0.000 0.991 210 I CA -0.714 60.604 61.300 0.029 0.000 1.227 210 I CB 1.369 39.384 38.000 0.025 0.000 1.366 210 I HN 0.711 nan 8.210 nan 0.000 0.466 211 I N 2.484 123.084 120.570 0.050 0.000 2.693 211 I HA 0.581 4.752 4.170 0.001 0.000 0.303 211 I C -0.819 175.345 176.117 0.078 0.000 1.025 211 I CA -0.572 60.766 61.300 0.062 0.000 1.086 211 I CB 1.932 39.981 38.000 0.082 0.000 1.268 211 I HN 0.360 nan 8.210 nan 0.000 0.440 212 D N 4.528 124.973 120.400 0.076 0.000 2.412 212 D HA 0.269 4.909 4.640 0.001 0.000 0.224 212 D C 0.897 177.278 176.300 0.134 0.000 1.093 212 D CA -0.459 53.596 54.000 0.092 0.000 0.850 212 D CB 1.756 42.594 40.800 0.063 0.000 1.046 212 D HN 0.474 nan 8.370 nan 0.000 0.507 213 V N 4.675 124.696 119.914 0.178 0.000 2.255 213 V HA -0.312 3.808 4.120 0.001 0.000 0.247 213 V C 2.546 178.773 176.094 0.222 0.000 1.051 213 V CA 2.171 64.628 62.300 0.262 0.000 1.018 213 V CB -0.797 31.120 31.823 0.157 0.000 0.641 213 V HN 0.635 nan 8.190 nan 0.000 0.445 214 M N 1.006 120.674 119.600 0.114 0.000 2.082 214 M HA -0.238 4.242 4.480 0.001 0.000 0.258 214 M C 2.027 178.363 176.300 0.061 0.000 1.069 214 M CA 2.300 57.634 55.300 0.056 0.000 1.102 214 M CB -0.877 31.738 32.600 0.025 0.000 1.336 214 M HN 0.417 nan 8.290 nan 0.000 0.404 215 N N -0.083 118.650 118.700 0.054 0.000 2.188 215 N HA -0.122 4.619 4.740 0.001 0.000 0.184 215 N C 1.661 177.148 175.510 -0.039 0.000 1.018 215 N CA 1.599 54.657 53.050 0.012 0.000 0.858 215 N CB -0.032 38.462 38.487 0.012 0.000 0.989 215 N HN 0.479 nan 8.380 nan 0.000 0.426 216 L N -0.968 120.218 121.223 -0.061 0.000 2.162 216 L HA 0.016 4.357 4.340 0.001 0.000 0.205 216 L C 1.339 177.931 176.870 -0.463 0.000 1.086 216 L CA 0.721 55.387 54.840 -0.290 0.000 0.778 216 L CB -0.244 41.574 42.059 -0.402 0.000 0.928 216 L HN 0.089 nan 8.230 nan 0.000 0.446 217 F N -0.393 119.545 119.950 -0.021 0.000 2.717 217 F HA 0.372 4.899 4.527 0.001 0.000 0.297 217 F C 1.383 177.162 175.800 -0.034 0.000 1.113 217 F CA 0.392 58.375 58.000 -0.029 0.000 1.319 217 F CB 0.364 39.343 39.000 -0.035 0.000 1.097 217 F HN 0.097 nan 8.300 nan 0.000 0.595 218 G N 0.432 109.293 108.800 0.101 0.000 2.746 218 G HA2 -0.004 3.957 3.960 0.001 0.000 0.685 218 G HA3 -0.004 3.957 3.960 0.001 0.000 0.685 218 G C 0.730 175.652 174.900 0.036 0.000 1.350 218 G CA -0.580 44.548 45.100 0.047 0.000 0.837 218 G HN 0.444 nan 8.290 nan 0.000 0.564 219 A N -0.389 122.434 122.820 0.006 0.000 2.148 219 A HA 0.198 4.519 4.320 0.001 0.000 0.222 219 A C 2.635 180.204 177.584 -0.025 0.000 1.161 219 A CA 2.658 54.684 52.037 -0.019 0.000 0.662 219 A CB -0.589 18.404 19.000 -0.013 0.000 0.799 219 A HN 2.361 nan 8.150 nan 0.000 0.466 220 G N -1.645 107.152 108.800 -0.006 0.000 2.683 220 G HA2 0.252 4.213 3.960 0.001 0.000 0.213 220 G HA3 0.252 4.213 3.960 0.001 0.000 0.213 220 G C 1.320 176.201 174.900 -0.033 0.000 1.142 220 G CA 0.819 45.911 45.100 -0.013 0.000 0.793 220 G HN 0.730 nan 8.290 nan 0.000 0.534 221 A N -0.113 122.690 122.820 -0.028 0.000 2.218 221 A HA 0.532 4.853 4.320 0.001 0.000 0.209 221 A C 0.905 178.421 177.584 -0.112 0.000 1.168 221 A CA 0.937 52.932 52.037 -0.071 0.000 0.804 221 A CB -0.162 18.807 19.000 -0.052 0.000 0.834 221 A HN 0.797 nan 8.150 nan 0.000 0.482 222 V N -4.800 115.023 119.914 -0.151 0.000 2.962 222 V HA 0.757 4.878 4.120 0.001 0.000 0.313 222 V C 0.252 176.208 176.094 -0.229 0.000 1.099 222 V CA -0.769 61.352 62.300 -0.298 0.000 0.971 222 V CB 1.819 33.244 31.823 -0.664 0.000 1.028 222 V HN 0.225 nan 8.190 nan 0.000 0.430 223 R N -0.247 120.156 120.500 -0.162 0.000 2.650 223 R HA 0.300 4.640 4.340 0.001 0.000 0.212 223 R C 1.118 177.468 176.300 0.083 0.000 0.904 223 R CA 0.990 57.077 56.100 -0.022 0.000 1.021 223 R CB 0.598 30.897 30.300 -0.002 0.000 1.519 223 R HN 1.066 nan 8.270 nan 0.000 0.639 224 E N -1.254 119.083 120.200 0.228 0.000 4.113 224 E HA -0.209 4.142 4.350 0.001 0.000 0.149 224 E C -0.059 176.605 176.600 0.108 0.000 0.938 224 E CA 2.037 58.544 56.400 0.179 0.000 2.745 224 E CB -1.327 28.448 29.700 0.126 0.000 1.513 224 E HN 0.350 nan 8.360 nan 0.000 0.633 225 D N -1.301 119.145 120.400 0.076 0.000 3.040 225 D HA 0.244 4.885 4.640 0.001 0.000 0.221 225 D C -0.497 175.811 176.300 0.014 0.000 1.515 225 D CA 2.387 56.416 54.000 0.049 0.000 1.379 225 D CB -0.274 40.559 40.800 0.054 0.000 0.992 225 D HN 0.368 nan 8.370 nan 0.000 0.234 226 T N -0.651 113.908 114.554 0.009 0.000 0.542 226 T HA -0.217 4.133 4.350 0.001 0.000 0.774 226 T C 0.295 174.971 174.700 -0.040 0.000 0.992 226 T CA 0.639 62.732 62.100 -0.012 0.000 4.077 226 T CB -1.447 67.407 68.868 -0.023 0.000 2.303 226 T HN 0.200 nan 8.240 nan 0.000 0.398 227 T N 1.055 115.586 114.554 -0.038 0.000 2.868 227 T HA 0.533 4.884 4.350 0.001 0.000 0.292 227 T C 0.410 175.070 174.700 -0.066 0.000 1.028 227 T CA -0.808 61.258 62.100 -0.058 0.000 1.059 227 T CB 0.023 68.877 68.868 -0.024 0.000 0.991 227 T HN 0.558 nan 8.240 nan 0.000 0.531 228 I N 3.601 124.121 120.570 -0.084 0.000 2.312 228 I HA 0.241 4.411 4.170 0.001 0.000 0.290 228 I C 0.947 176.997 176.117 -0.110 0.000 1.008 228 I CA -0.055 61.185 61.300 -0.100 0.000 1.226 228 I CB 1.720 39.656 38.000 -0.106 0.000 1.371 228 I HN 0.623 nan 8.210 nan 0.000 0.468 229 S N 5.523 121.125 115.700 -0.164 0.000 2.514 229 S HA 0.331 4.802 4.470 0.001 0.000 0.223 229 S C -0.128 174.173 174.600 -0.498 0.000 1.046 229 S CA 0.033 58.088 58.200 -0.242 0.000 0.914 229 S CB 0.359 63.443 63.200 -0.193 0.000 0.807 229 S HN 0.438 nan 8.310 nan 0.000 0.497 230 L N 0.891 121.856 121.223 -0.429 0.000 2.513 230 L HA 0.578 4.919 4.340 0.001 0.000 0.261 230 L C -1.986 174.735 176.870 -0.249 0.000 0.945 230 L CA -0.388 54.178 54.840 -0.457 0.000 0.848 230 L CB 1.504 43.176 42.059 -0.645 0.000 1.334 230 L HN -0.018 nan 8.230 nan 0.000 0.407 231 I N 4.757 125.220 120.570 -0.177 0.000 2.336 231 I HA 0.542 4.713 4.170 0.001 0.000 0.292 231 I C -0.719 175.352 176.117 -0.077 0.000 0.991 231 I CA -0.639 60.594 61.300 -0.112 0.000 1.227 231 I CB 1.810 39.758 38.000 -0.087 0.000 1.366 231 I HN 0.279 nan 8.210 nan 0.000 0.466 232 V N 6.098 125.975 119.914 -0.061 0.000 2.350 232 V HA 0.267 4.388 4.120 0.001 0.000 0.285 232 V C -0.259 175.844 176.094 0.016 0.000 1.014 232 V CA -0.608 61.671 62.300 -0.036 0.000 0.831 232 V CB 1.148 32.928 31.823 -0.072 0.000 1.000 232 V HN 0.648 nan 8.190 nan 0.000 0.433 233 H N 5.883 124.914 119.070 -0.066 0.000 2.488 233 H HA 0.597 5.153 4.556 0.001 0.000 0.322 233 H C -1.085 174.217 175.328 -0.043 0.000 1.078 233 H CA -0.761 55.255 56.048 -0.054 0.000 1.260 233 H CB 1.405 31.146 29.762 -0.036 0.000 1.425 233 H HN 0.507 nan 8.280 nan 0.000 0.471 234 L N 4.126 125.067 121.223 -0.470 0.000 2.379 234 L HA 0.140 4.480 4.340 0.001 0.000 0.269 234 L C 0.635 177.280 176.870 -0.375 0.000 1.084 234 L CA -0.531 54.088 54.840 -0.368 0.000 0.802 234 L CB 1.201 43.089 42.059 -0.285 0.000 1.175 234 L HN 0.864 nan 8.230 nan 0.000 0.448 250 E N -0.328 119.890 120.200 0.029 0.000 2.197 250 E HA 0.679 5.030 4.350 0.001 0.000 0.281 250 E C -0.162 176.458 176.600 0.034 0.000 0.995 250 E CA -0.516 55.907 56.400 0.039 0.000 0.808 250 E CB 1.738 31.466 29.700 0.047 0.000 1.093 250 E HN 0.544 nan 8.360 nan 0.000 0.394 251 Q N 1.195 121.016 119.800 0.035 0.000 2.882 251 Q HA 0.555 4.896 4.340 0.001 0.000 0.315 251 Q C -0.863 175.150 176.000 0.022 0.000 1.004 251 Q CA -1.192 54.626 55.803 0.025 0.000 0.777 251 Q CB 2.255 31.005 28.738 0.021 0.000 1.506 251 Q HN 0.638 nan 8.270 nan 0.000 0.489 252 T N -0.170 114.390 114.554 0.010 0.000 2.887 252 T HA 0.490 4.841 4.350 0.001 0.000 0.292 252 T C -2.008 172.682 174.700 -0.018 0.000 1.087 252 T CA -0.459 61.642 62.100 0.001 0.000 1.009 252 T CB 1.732 70.606 68.868 0.010 0.000 1.203 252 T HN 0.530 nan 8.240 nan 0.000 0.518 253 Q N 2.759 122.541 119.800 -0.030 0.000 2.418 253 Q HA 0.456 4.796 4.340 0.001 0.000 0.240 253 Q C -1.556 174.413 176.000 -0.052 0.000 0.859 253 Q CA -0.682 55.091 55.803 -0.049 0.000 0.916 253 Q CB 0.715 29.409 28.738 -0.073 0.000 1.448 253 Q HN 0.752 nan 8.270 nan 0.000 0.439 254 L N 2.772 123.968 121.223 -0.044 0.000 2.350 254 L HA 0.745 5.086 4.340 0.001 0.000 0.275 254 L C -0.206 176.616 176.870 -0.079 0.000 1.099 254 L CA -0.805 54.011 54.840 -0.039 0.000 0.808 254 L CB 0.841 42.894 42.059 -0.009 0.000 1.149 254 L HN 0.576 nan 8.230 nan 0.000 0.442 255 I N 0.342 120.853 120.570 -0.099 0.000 2.540 255 I HA 0.448 4.619 4.170 0.001 0.000 0.280 255 I C -1.274 174.715 176.117 -0.213 0.000 1.083 255 I CA -0.605 60.548 61.300 -0.244 0.000 1.080 255 I CB 1.258 39.065 38.000 -0.321 0.000 1.205 255 I HN 0.769 nan 8.210 nan 0.000 0.459 256 F N 4.553 124.502 119.950 -0.001 0.000 2.986 256 F HA -0.184 4.343 4.527 0.001 0.000 0.309 256 F C 0.792 176.595 175.800 0.006 0.000 0.884 256 F CA 0.829 58.833 58.000 0.007 0.000 1.263 256 F CB -2.462 36.547 39.000 0.015 0.000 1.315 256 F HN 1.061 nan 8.300 nan 0.000 0.595 257 D N -2.170 118.319 120.400 0.150 0.000 2.733 257 D HA -0.101 4.540 4.640 0.001 0.000 0.232 257 D C -0.472 175.876 176.300 0.080 0.000 1.161 257 D CA 0.842 54.896 54.000 0.090 0.000 0.653 257 D CB -1.523 39.322 40.800 0.075 0.000 1.052 257 D HN 0.292 nan 8.370 nan 0.000 0.424 258 V N 0.330 120.291 119.914 0.078 0.000 2.313 258 V HA 0.414 4.535 4.120 0.001 0.000 0.278 258 V C -1.792 174.316 176.094 0.023 0.000 1.017 258 V CA -1.619 60.712 62.300 0.053 0.000 0.823 258 V CB 1.478 33.338 31.823 0.062 0.000 1.010 258 V HN 0.117 nan 8.190 nan 0.000 0.443 259 P HA 0.125 nan 4.420 nan 0.000 0.268 259 P C -0.275 177.032 177.300 0.012 0.000 1.485 259 P CA 0.121 63.229 63.100 0.013 0.000 1.102 259 P CB 0.599 32.311 31.700 0.020 0.000 1.501 260 V N 6.775 126.684 119.914 -0.009 0.000 2.488 260 V HA 0.157 4.278 4.120 0.001 0.000 0.277 260 V C -1.834 174.244 176.094 -0.027 0.000 1.046 260 V CA -1.878 60.408 62.300 -0.023 0.000 0.986 260 V CB 0.526 32.315 31.823 -0.056 0.000 0.989 260 V HN 0.344 nan 8.190 nan 0.000 0.475 261 P HA 0.133 nan 4.420 nan 0.000 0.264 261 P C -0.563 176.704 177.300 -0.056 0.000 1.183 261 P CA 0.212 63.314 63.100 0.003 0.000 0.763 261 P CB 0.474 32.224 31.700 0.083 0.000 0.807 262 K N 2.792 123.180 120.400 -0.019 0.000 2.482 262 K HA 0.732 5.053 4.320 0.001 0.000 0.257 262 K C -1.601 175.002 176.600 0.005 0.000 0.969 262 K CA -0.829 55.443 56.287 -0.025 0.000 0.842 262 K CB 1.597 34.084 32.500 -0.022 0.000 1.359 262 K HN 0.331 nan 8.250 nan 0.000 0.441 263 I N 1.388 121.966 120.570 0.013 0.000 2.680 263 I HA 0.169 4.340 4.170 0.001 0.000 0.291 263 I C -1.293 174.851 176.117 0.045 0.000 1.244 263 I CA -0.434 60.882 61.300 0.027 0.000 1.042 263 I CB 2.759 40.770 38.000 0.019 0.000 1.277 263 I HN 0.581 nan 8.210 nan 0.000 0.423 264 T N 5.521 120.105 114.554 0.051 0.000 2.770 264 T HA 0.427 4.777 4.350 0.001 0.000 0.283 264 T C -0.504 174.200 174.700 0.006 0.000 0.988 264 T CA -0.373 61.757 62.100 0.049 0.000 0.957 264 T CB 1.472 70.395 68.868 0.091 0.000 0.930 264 T HN 0.140 nan 8.240 nan 0.000 0.443 265 V N 7.202 127.096 119.914 -0.032 0.000 2.350 265 V HA 0.298 4.419 4.120 0.001 0.000 0.276 265 V C -2.175 173.927 176.094 0.012 0.000 1.028 265 V CA -2.145 60.150 62.300 -0.010 0.000 0.860 265 V CB 1.078 32.886 31.823 -0.024 0.000 0.990 265 V HN 0.679 nan 8.190 nan 0.000 0.453 266 P HA 0.149 nan 4.420 nan 0.000 0.269 266 P C -0.884 176.483 177.300 0.111 0.000 1.252 266 P CA 0.071 63.199 63.100 0.047 0.000 0.780 266 P CB 0.046 31.761 31.700 0.024 0.000 0.829 267 F N 4.086 124.002 119.950 -0.057 0.000 2.443 267 F HA 0.555 5.083 4.527 0.001 0.000 0.335 267 F C -0.110 175.669 175.800 -0.036 0.000 1.104 267 F CA -1.069 56.901 58.000 -0.049 0.000 1.013 267 F CB 1.674 40.635 39.000 -0.065 0.000 1.136 267 F HN 0.044 nan 8.300 nan 0.000 0.470 268 K N 6.990 126.997 120.400 -0.656 0.000 2.664 268 K HA 0.451 4.772 4.320 0.001 0.000 0.234 268 K C 0.377 176.510 176.600 -0.778 0.000 0.980 268 K CA 0.110 55.974 56.287 -0.706 0.000 0.996 268 K CB 1.114 33.439 32.500 -0.292 0.000 1.190 268 K HN 0.890 nan 8.250 nan 0.000 0.479 269 V N 0.537 119.770 119.914 -1.135 0.000 0.572 269 V HA -0.410 3.710 4.120 0.001 0.000 0.092 269 V C 1.351 177.394 176.094 -0.085 0.000 1.935 269 V CA 2.542 64.589 62.300 -0.421 0.000 3.442 269 V CB -1.977 29.699 31.823 -0.245 0.000 0.733 269 V HN 0.693 nan 8.190 nan 0.000 0.760 270 G N 1.078 109.843 108.800 -0.057 0.000 2.414 270 G HA2 -0.090 3.870 3.960 0.001 0.000 0.215 270 G HA3 -0.090 3.870 3.960 0.001 0.000 0.215 270 G C 0.729 175.703 174.900 0.124 0.000 1.188 270 G CA 0.830 45.949 45.100 0.032 0.000 0.783 270 G HN 1.160 nan 8.290 nan 0.000 0.537 271 R N 0.942 121.551 120.500 0.181 0.000 3.292 271 R HA -0.197 4.143 4.340 0.001 0.000 0.196 271 R C 0.178 176.576 176.300 0.164 0.000 0.751 271 R CA 0.268 56.513 56.100 0.241 0.000 0.961 271 R CB -1.046 29.536 30.300 0.470 0.000 1.003 271 R HN 0.518 nan 8.270 nan 0.000 0.353 272 N N 4.767 123.520 118.700 0.090 0.000 2.466 272 N HA -0.041 4.700 4.740 0.001 0.000 0.263 272 N C 0.428 175.950 175.510 0.020 0.000 1.178 272 N CA -0.552 52.526 53.050 0.047 0.000 0.983 272 N CB 0.339 38.849 38.487 0.037 0.000 1.331 272 N HN 0.390 nan 8.380 nan 0.000 0.500 273 L N 3.191 124.400 121.223 -0.022 0.000 2.240 273 L HA 0.048 4.388 4.340 0.001 0.000 0.211 273 L C 2.314 179.142 176.870 -0.070 0.000 1.106 273 L CA 0.939 55.727 54.840 -0.086 0.000 0.793 273 L CB -1.539 40.398 42.059 -0.203 0.000 0.927 273 L HN 0.621 nan 8.230 nan 0.000 0.446 274 A N -0.196 122.597 122.820 -0.045 0.000 1.858 274 A HA -0.191 4.130 4.320 0.001 0.000 0.216 274 A C 2.252 179.826 177.584 -0.015 0.000 1.190 274 A CA 1.368 53.385 52.037 -0.034 0.000 0.617 274 A CB -0.612 18.381 19.000 -0.012 0.000 0.827 274 A HN 0.239 nan 8.150 nan 0.000 0.443 275 I N 0.305 120.879 120.570 0.007 0.000 2.286 275 I HA -0.201 3.969 4.170 0.001 0.000 0.248 275 I C 2.187 178.314 176.117 0.017 0.000 1.115 275 I CA 1.382 62.698 61.300 0.027 0.000 1.392 275 I CB -0.467 37.554 38.000 0.034 0.000 1.065 275 I HN 0.259 nan 8.210 nan 0.000 0.418 276 I N 0.744 121.315 120.570 0.001 0.000 2.208 276 I HA -0.311 3.860 4.170 0.001 0.000 0.245 276 I C 2.608 178.713 176.117 -0.021 0.000 1.097 276 I CA 1.700 62.997 61.300 -0.004 0.000 1.363 276 I CB -0.871 37.122 38.000 -0.011 0.000 1.051 276 I HN 0.187 nan 8.210 nan 0.000 0.413 277 I N 0.607 121.147 120.570 -0.051 0.000 2.202 277 I HA -0.251 3.920 4.170 0.001 0.000 0.242 277 I C 2.499 178.573 176.117 -0.071 0.000 1.091 277 I CA 1.106 62.359 61.300 -0.077 0.000 1.368 277 I CB -0.360 37.571 38.000 -0.115 0.000 1.058 277 I HN 0.207 nan 8.210 nan 0.000 0.410 278 E N 0.354 120.514 120.200 -0.066 0.000 2.065 278 E HA -0.250 4.100 4.350 0.001 0.000 0.201 278 E C 2.304 178.955 176.600 0.084 0.000 1.016 278 E CA 1.965 58.352 56.400 -0.021 0.000 0.818 278 E CB -0.118 29.614 29.700 0.053 0.000 0.749 278 E HN 0.266 nan 8.360 nan 0.000 0.453 279 V N 0.857 120.810 119.914 0.065 0.000 2.427 279 V HA -0.247 3.874 4.120 0.001 0.000 0.248 279 V C 2.227 178.356 176.094 0.059 0.000 1.051 279 V CA 1.566 63.905 62.300 0.065 0.000 1.048 279 V CB -0.657 31.195 31.823 0.047 0.000 0.666 279 V HN 0.353 nan 8.190 nan 0.000 0.456 280 A N 0.289 123.132 122.820 0.037 0.000 1.892 280 A HA -0.231 4.089 4.320 0.001 0.000 0.218 280 A C 2.443 180.073 177.584 0.076 0.000 1.188 280 A CA 2.508 54.569 52.037 0.041 0.000 0.631 280 A CB -0.885 18.115 19.000 -0.001 0.000 0.822 280 A HN 0.578 nan 8.150 nan 0.000 0.447 281 A N -0.892 121.962 122.820 0.058 0.000 1.858 281 A HA -0.117 4.203 4.320 0.001 0.000 0.216 281 A C 2.288 179.979 177.584 0.178 0.000 1.190 281 A CA 1.869 53.964 52.037 0.097 0.000 0.617 281 A CB -0.595 18.429 19.000 0.040 0.000 0.827 281 A HN 0.519 nan 8.150 nan 0.000 0.443 282 M N -0.589 119.103 119.600 0.152 0.000 2.106 282 M HA -0.220 4.261 4.480 0.001 0.000 0.259 282 M C 2.159 178.503 176.300 0.073 0.000 1.068 282 M CA 1.933 57.282 55.300 0.082 0.000 1.100 282 M CB -0.490 32.121 32.600 0.019 0.000 1.351 282 M HN 0.630 nan 8.290 nan 0.000 0.404 283 N N -0.426 118.332 118.700 0.096 0.000 2.300 283 N HA -0.128 4.612 4.740 0.001 0.000 0.179 283 N C 1.710 177.286 175.510 0.111 0.000 1.016 283 N CA 0.638 53.737 53.050 0.082 0.000 0.876 283 N CB 0.088 38.623 38.487 0.079 0.000 0.979 283 N HN 0.216 nan 8.380 nan 0.000 0.432 284 F N 2.318 122.279 119.950 0.018 0.000 2.171 284 F HA -0.114 4.414 4.527 0.001 0.000 0.300 284 F C 2.562 178.377 175.800 0.025 0.000 1.090 284 F CA 1.238 59.249 58.000 0.019 0.000 1.293 284 F CB -0.145 38.862 39.000 0.012 0.000 1.013 284 F HN -0.068 nan 8.300 nan 0.000 0.486 285 R N 0.721 121.280 120.500 0.098 0.000 2.073 285 R HA 0.000 4.341 4.340 0.001 0.000 0.229 285 R C 2.292 178.558 176.300 -0.058 0.000 1.120 285 R CA 1.425 57.519 56.100 -0.010 0.000 0.967 285 R CB -0.892 29.459 30.300 0.084 0.000 0.862 285 R HN 0.261 nan 8.270 nan 0.000 0.436 286 A N 1.284 124.090 122.820 -0.024 0.000 1.851 286 A HA -0.217 4.104 4.320 0.001 0.000 0.216 286 A C 2.072 179.687 177.584 0.053 0.000 1.195 286 A CA 1.935 53.977 52.037 0.008 0.000 0.622 286 A CB -0.684 18.308 19.000 -0.013 0.000 0.831 286 A HN 0.434 nan 8.150 nan 0.000 0.444 287 K N -0.054 120.333 120.400 -0.021 0.000 2.032 287 K HA -0.224 4.097 4.320 0.001 0.000 0.218 287 K C 2.334 178.868 176.600 -0.110 0.000 1.054 287 K CA 2.143 58.394 56.287 -0.059 0.000 0.941 287 K CB -0.322 32.115 32.500 -0.105 0.000 0.720 287 K HN 0.682 nan 8.250 nan 0.000 0.449 288 S N 0.048 115.603 115.700 -0.243 0.000 2.500 288 S HA -0.105 4.365 4.470 0.001 0.000 0.239 288 S C 1.620 176.162 174.600 -0.097 0.000 0.989 288 S CA 1.003 59.067 58.200 -0.226 0.000 0.951 288 S CB -0.100 62.883 63.200 -0.362 0.000 0.759 288 S HN 0.238 nan 8.310 nan 0.000 0.523 289 M N 0.514 120.105 119.600 -0.015 0.000 2.383 289 M HA 0.313 4.793 4.480 0.001 0.000 0.247 289 M C 1.373 177.675 176.300 0.003 0.000 1.117 289 M CA 0.567 55.904 55.300 0.062 0.000 0.995 289 M CB 0.681 33.400 32.600 0.198 0.000 1.480 289 M HN 0.587 nan 8.290 nan 0.000 0.485 290 G N -0.138 108.622 108.800 -0.066 0.000 2.179 290 G HA2 -0.238 3.723 3.960 0.001 0.000 0.220 290 G HA3 -0.238 3.723 3.960 0.001 0.000 0.220 290 G C -0.456 174.275 174.900 -0.283 0.000 0.990 290 G CA -0.562 44.409 45.100 -0.215 0.000 0.646 290 G HN 0.426 nan 8.290 nan 0.000 0.517 291 Y N 1.520 121.798 120.300 -0.036 0.000 2.409 291 Y HA 0.604 5.153 4.550 -0.000 0.000 0.339 291 Y C 0.292 176.182 175.900 -0.017 0.000 1.033 291 Y CA -0.185 57.902 58.100 -0.021 0.000 1.094 291 Y CB 2.064 40.511 38.460 -0.022 0.000 1.210 291 Y HN 0.392 nan 8.280 nan 0.000 0.456 292 D N -0.365 120.127 120.400 0.154 0.000 2.755 292 D HA 0.333 4.974 4.640 0.001 0.000 0.277 292 D C 0.150 176.508 176.300 0.097 0.000 1.261 292 D CA -0.458 53.603 54.000 0.103 0.000 0.759 292 D CB 0.529 41.365 40.800 0.060 0.000 1.279 292 D HN 0.536 nan 8.370 nan 0.000 0.420 293 A N 0.046 122.913 122.820 0.079 0.000 1.948 293 A HA -0.173 4.148 4.320 0.001 0.000 0.220 293 A C 2.064 179.715 177.584 0.113 0.000 1.177 293 A CA 3.386 55.476 52.037 0.087 0.000 0.636 293 A CB -1.385 17.649 19.000 0.056 0.000 0.815 293 A HN 0.846 nan 8.150 nan 0.000 0.449 294 T N -1.663 112.938 114.554 0.078 0.000 2.857 294 T HA -0.116 4.235 4.350 0.001 0.000 0.266 294 T C 1.833 176.615 174.700 0.138 0.000 1.048 294 T CA 1.678 63.835 62.100 0.095 0.000 1.139 294 T CB -0.329 68.560 68.868 0.035 0.000 0.874 294 T HN 0.549 nan 8.240 nan 0.000 0.455 295 K N 0.257 120.712 120.400 0.092 0.000 2.097 295 K HA -0.057 4.264 4.320 0.001 0.000 0.206 295 K C 2.555 179.212 176.600 0.094 0.000 1.049 295 K CA 1.785 58.116 56.287 0.074 0.000 0.933 295 K CB -0.387 32.132 32.500 0.031 0.000 0.717 295 K HN 0.347 nan 8.250 nan 0.000 0.442 296 T N 0.919 115.545 114.554 0.120 0.000 2.737 296 T HA -0.126 4.224 4.350 0.001 0.000 0.265 296 T C 1.433 176.205 174.700 0.121 0.000 1.038 296 T CA 1.038 63.205 62.100 0.112 0.000 1.144 296 T CB -0.301 68.635 68.868 0.114 0.000 0.866 296 T HN 0.205 nan 8.240 nan 0.000 0.434 297 F N 2.237 122.203 119.950 0.026 0.000 2.161 297 F HA -0.098 4.429 4.527 0.001 0.000 0.300 297 F C 2.274 178.085 175.800 0.018 0.000 1.089 297 F CA 1.309 59.321 58.000 0.021 0.000 1.282 297 F CB -0.170 38.840 39.000 0.016 0.000 1.010 297 F HN 0.172 nan 8.300 nan 0.000 0.485 298 E N 0.065 120.346 120.200 0.135 0.000 2.152 298 E HA -0.210 4.141 4.350 0.001 0.000 0.192 298 E C 2.175 178.740 176.600 -0.059 0.000 0.983 298 E CA 0.748 57.155 56.400 0.012 0.000 0.818 298 E CB -0.306 29.441 29.700 0.079 0.000 0.758 298 E HN 0.434 nan 8.360 nan 0.000 0.467 299 K N 0.995 121.391 120.400 -0.006 0.000 2.032 299 K HA -0.150 4.171 4.320 0.001 0.000 0.209 299 K C 1.803 178.434 176.600 0.052 0.000 1.048 299 K CA 1.105 57.421 56.287 0.048 0.000 0.927 299 K CB 0.019 32.570 32.500 0.085 0.000 0.712 299 K HN 0.020 nan 8.250 nan 0.000 0.441 300 N N 1.337 119.993 118.700 -0.074 0.000 2.120 300 N HA -0.184 4.556 4.740 0.001 0.000 0.188 300 N C 1.758 177.138 175.510 -0.217 0.000 1.024 300 N CA 0.796 53.765 53.050 -0.136 0.000 0.852 300 N CB -0.410 37.946 38.487 -0.220 0.000 1.003 300 N HN 0.126 nan 8.380 nan 0.000 0.424 301 L N 1.524 122.523 121.223 -0.373 0.000 2.046 301 L HA -0.069 4.271 4.340 0.001 0.000 0.208 301 L C 1.597 178.343 176.870 -0.206 0.000 1.077 301 L CA 1.659 56.304 54.840 -0.326 0.000 0.747 301 L CB -1.003 40.858 42.059 -0.330 0.000 0.896 301 L HN 0.034 nan 8.230 nan 0.000 0.432 302 N N -1.349 117.226 118.700 -0.208 0.000 2.104 302 N HA -0.194 4.546 4.740 0.001 0.000 0.190 302 N C 1.856 177.117 175.510 -0.415 0.000 1.024 302 N CA 1.455 54.338 53.050 -0.279 0.000 0.853 302 N CB -0.172 38.130 38.487 -0.308 0.000 1.008 302 N HN 0.496 nan 8.380 nan 0.000 0.424 303 H N -0.563 118.359 119.070 -0.246 0.000 2.423 303 H HA -0.050 4.507 4.556 0.001 0.000 0.297 303 H C 1.993 177.204 175.328 -0.195 0.000 1.075 303 H CA 0.909 56.766 56.048 -0.319 0.000 1.342 303 H CB -0.185 29.416 29.762 -0.267 0.000 1.395 303 H HN 0.225 nan 8.280 nan 0.000 0.530 304 L N 0.655 121.835 121.223 -0.073 0.000 2.072 304 L HA -0.034 4.306 4.340 0.001 0.000 0.205 304 L C 2.235 179.073 176.870 -0.054 0.000 1.079 304 L CA 1.184 55.994 54.840 -0.051 0.000 0.752 304 L CB -0.530 41.486 42.059 -0.072 0.000 0.906 304 L HN 0.046 nan 8.230 nan 0.000 0.436 305 I N -0.598 119.919 120.570 -0.089 0.000 2.286 305 I HA -0.241 3.930 4.170 0.001 0.000 0.248 305 I C 2.146 178.230 176.117 -0.055 0.000 1.115 305 I CA 1.600 62.859 61.300 -0.069 0.000 1.392 305 I CB -0.019 37.931 38.000 -0.083 0.000 1.065 305 I HN 0.435 nan 8.210 nan 0.000 0.418 306 E N -1.227 118.922 120.200 -0.086 0.000 2.182 306 E HA -0.059 4.292 4.350 0.001 0.000 0.195 306 E C 2.144 178.797 176.600 0.088 0.000 0.933 306 E CA 0.016 56.395 56.400 -0.036 0.000 0.940 306 E CB -0.026 29.617 29.700 -0.094 0.000 0.945 306 E HN 0.336 nan 8.360 nan 0.000 0.477 307 H N 1.103 120.166 119.070 -0.011 0.000 2.353 307 H HA -0.055 4.502 4.556 0.001 0.000 0.298 307 H C 0.858 176.193 175.328 0.011 0.000 1.103 307 H CA 1.068 57.128 56.048 0.020 0.000 1.293 307 H CB -0.422 29.383 29.762 0.072 0.000 1.372 307 H HN 0.090 nan 8.280 nan 0.000 0.501 308 N N 0.000 118.781 118.700 0.135 0.000 1.763 308 N HA 0.000 4.741 4.740 0.001 0.000 0.220 308 N CA 0.000 53.090 53.050 0.067 0.000 0.885 308 N CB 0.000 38.513 38.487 0.043 0.000 1.341 308 N HN 0.000 nan 8.380 nan 0.000 0.667