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_L DATA FIRST_RESID 136 DATA SEQUENCE RRSMHGVLVD IYGLGVLITG DSGVGKSETA LELVQRGHRL IADDRVDVYQ DATA SEQUENCE QDEQTIVGAA PPILSHLLEI RGLGIIDVMN LFGAGAVRED TTISLIVHLE DATA SEQUENCE NXXXXXXXXX XXXXEQTQLI FDVPVPKITV PFKVGRNLAI IIEVAAMNFR DATA SEQUENCE AKSMGYDATK TFEKNLNHLI EHNE 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 136 R HA 0.000 nan 4.340 nan 0.000 0.208 136 R C 0.000 176.520 176.300 0.367 0.000 0.893 136 R CA 0.000 56.296 56.100 0.327 0.000 0.921 136 R CB 0.000 30.358 30.300 0.096 0.000 0.687 137 R N 0.313 121.138 120.500 0.541 0.000 3.141 137 R HA 0.321 4.662 4.340 0.001 0.000 0.244 137 R C -0.464 175.948 176.300 0.186 0.000 1.161 137 R CA 0.427 56.672 56.100 0.242 0.000 1.091 137 R CB 0.724 31.071 30.300 0.078 0.000 0.957 137 R HN 0.341 nan 8.270 nan 0.000 0.512 138 S N -0.376 115.390 115.700 0.109 0.000 2.543 138 S HA 0.464 4.935 4.470 0.001 0.000 0.273 138 S C -1.180 173.460 174.600 0.066 0.000 1.152 138 S CA -0.766 57.484 58.200 0.084 0.000 0.910 138 S CB 1.104 64.341 63.200 0.062 0.000 1.105 138 S HN 0.450 nan 8.310 nan 0.000 0.465 139 M N 2.795 122.432 119.600 0.062 0.000 2.619 139 M HA 0.462 4.943 4.480 0.001 0.000 0.297 139 M C -0.767 175.580 176.300 0.077 0.000 1.229 139 M CA -0.710 54.635 55.300 0.074 0.000 0.860 139 M CB 2.347 34.987 32.600 0.068 0.000 1.741 139 M HN 0.937 nan 8.290 nan 0.000 0.462 140 H N -0.355 118.718 119.070 0.006 0.000 2.488 140 H HA 0.713 5.269 4.556 0.001 0.000 0.347 140 H C 0.203 175.525 175.328 -0.010 0.000 1.174 140 H CA 1.287 57.334 56.048 -0.001 0.000 1.307 140 H CB 1.095 30.858 29.762 0.002 0.000 1.517 140 H HN 0.800 nan 8.280 nan 0.000 0.554 141 G N 0.405 109.211 108.800 0.010 0.000 2.549 141 G HA2 -0.114 3.846 3.960 0.001 0.000 0.404 141 G HA3 -0.114 3.846 3.960 0.001 0.000 0.404 141 G C -1.583 173.285 174.900 -0.052 0.000 1.292 141 G CA -0.410 44.701 45.100 0.017 0.000 0.935 141 G HN 0.695 nan 8.290 nan 0.000 0.512 142 V N 0.893 120.779 119.914 -0.046 0.000 2.495 142 V HA 0.684 4.804 4.120 0.001 0.000 0.298 142 V C 0.483 176.543 176.094 -0.056 0.000 1.031 142 V CA -0.812 61.455 62.300 -0.057 0.000 0.871 142 V CB 1.652 33.438 31.823 -0.062 0.000 0.988 142 V HN 0.786 nan 8.190 nan 0.000 0.432 143 L N 6.550 127.742 121.223 -0.052 0.000 2.287 143 L HA 0.752 5.093 4.340 0.001 0.000 0.287 143 L C -0.657 176.180 176.870 -0.056 0.000 1.022 143 L CA -0.386 54.421 54.840 -0.055 0.000 0.814 143 L CB 1.658 43.688 42.059 -0.048 0.000 1.217 143 L HN 0.672 nan 8.230 nan 0.000 0.420 144 V N 0.919 120.788 119.914 -0.075 0.000 2.962 144 V HA 0.602 4.723 4.120 0.001 0.000 0.313 144 V C -1.025 175.012 176.094 -0.094 0.000 1.099 144 V CA -0.939 61.311 62.300 -0.084 0.000 0.971 144 V CB 2.157 33.914 31.823 -0.110 0.000 1.028 144 V HN 0.780 nan 8.190 nan 0.000 0.430 145 D N 2.202 122.551 120.400 -0.085 0.000 2.414 145 D HA 0.512 5.152 4.640 0.001 0.000 0.232 145 D C -0.705 175.520 176.300 -0.125 0.000 1.070 145 D CA -0.307 53.645 54.000 -0.082 0.000 0.839 145 D CB 1.187 41.962 40.800 -0.043 0.000 1.079 145 D HN 0.675 nan 8.370 nan 0.000 0.521 146 I N 4.304 124.745 120.570 -0.216 0.000 2.355 146 I HA 0.190 4.361 4.170 0.001 0.000 0.288 146 I C -0.138 175.851 176.117 -0.213 0.000 0.999 146 I CA -1.018 59.969 61.300 -0.521 0.000 1.163 146 I CB 0.750 38.409 38.000 -0.568 0.000 1.316 146 I HN 0.526 nan 8.210 nan 0.000 0.454 147 Y N 5.183 125.482 120.300 -0.002 0.000 3.617 147 Y HA -0.326 4.225 4.550 0.001 0.000 0.215 147 Y C 1.596 177.513 175.900 0.029 0.000 1.178 147 Y CA 0.771 58.910 58.100 0.064 0.000 1.517 147 Y CB -1.450 37.033 38.460 0.039 0.000 1.457 147 Y HN 0.980 nan 8.280 nan 0.000 0.615 148 G N -0.973 107.892 108.800 0.109 0.000 2.241 148 G HA2 -0.332 3.628 3.960 0.001 0.000 0.244 148 G HA3 -0.332 3.628 3.960 0.001 0.000 0.244 148 G C -0.084 174.842 174.900 0.044 0.000 0.998 148 G CA -0.052 45.091 45.100 0.072 0.000 0.621 148 G HN 0.423 nan 8.290 nan 0.000 0.519 149 L N 2.379 123.628 121.223 0.043 0.000 2.290 149 L HA 0.699 5.040 4.340 0.001 0.000 0.284 149 L C 0.996 177.832 176.870 -0.057 0.000 1.078 149 L CA 0.352 55.198 54.840 0.011 0.000 0.815 149 L CB 1.059 43.142 42.059 0.039 0.000 1.162 149 L HN 0.354 nan 8.230 nan 0.000 0.435 150 G N 5.020 113.776 108.800 -0.073 0.000 2.349 150 G HA2 0.501 4.461 3.960 0.001 0.000 0.281 150 G HA3 0.501 4.461 3.960 0.001 0.000 0.281 150 G C -1.087 173.733 174.900 -0.134 0.000 1.182 150 G CA -0.280 44.763 45.100 -0.095 0.000 0.899 150 G HN 0.481 nan 8.290 nan 0.000 0.455 151 V N 4.091 123.927 119.914 -0.130 0.000 2.531 151 V HA 0.325 4.446 4.120 0.001 0.000 0.301 151 V C -0.509 175.520 176.094 -0.109 0.000 1.034 151 V CA -0.891 61.324 62.300 -0.141 0.000 0.865 151 V CB 1.695 33.430 31.823 -0.146 0.000 0.995 151 V HN 0.682 nan 8.190 nan 0.000 0.424 152 L N 6.909 128.075 121.223 -0.096 0.000 2.275 152 L HA 0.633 4.973 4.340 0.001 0.000 0.288 152 L C -0.508 176.327 176.870 -0.060 0.000 1.046 152 L CA 0.222 55.022 54.840 -0.066 0.000 0.805 152 L CB 0.946 42.977 42.059 -0.046 0.000 1.193 152 L HN 0.533 nan 8.230 nan 0.000 0.426 153 I N 4.659 125.193 120.570 -0.061 0.000 2.362 153 I HA 0.453 4.624 4.170 0.001 0.000 0.289 153 I C 0.139 176.218 176.117 -0.064 0.000 0.994 153 I CA -0.262 60.997 61.300 -0.068 0.000 1.158 153 I CB 1.722 39.671 38.000 -0.084 0.000 1.315 153 I HN 0.729 nan 8.210 nan 0.000 0.451 154 T N 1.107 115.608 114.554 -0.089 0.000 2.924 154 T HA 0.824 5.174 4.350 0.001 0.000 0.291 154 T C 0.306 174.802 174.700 -0.341 0.000 1.045 154 T CA -0.381 61.651 62.100 -0.113 0.000 1.015 154 T CB 2.021 70.876 68.868 -0.022 0.000 1.103 154 T HN 0.927 nan 8.240 nan 0.000 0.496 155 G N 1.587 110.185 108.800 -0.337 0.000 2.598 155 G HA2 0.090 4.051 3.960 0.001 0.000 0.221 155 G HA3 0.090 4.051 3.960 0.001 0.000 0.221 155 G C -0.449 174.377 174.900 -0.123 0.000 1.019 155 G CA -0.196 44.646 45.100 -0.430 0.000 0.912 155 G HN 1.282 nan 8.290 nan 0.000 0.574 156 D N 0.516 120.892 120.400 -0.040 0.000 2.703 156 D HA 0.288 4.928 4.640 0.001 0.000 0.220 156 D C 0.694 177.016 176.300 0.036 0.000 1.188 156 D CA 0.967 54.986 54.000 0.031 0.000 0.862 156 D CB 0.260 41.078 40.800 0.029 0.000 1.223 156 D HN 1.171 nan 8.370 nan 0.000 0.524 157 S N 0.766 116.500 115.700 0.056 0.000 3.441 157 S HA 0.231 4.701 4.470 0.001 0.000 0.856 157 S C 0.336 174.990 174.600 0.090 0.000 1.189 157 S CA 1.209 59.445 58.200 0.060 0.000 0.923 157 S CB -1.166 62.058 63.200 0.040 0.000 0.627 157 S HN 2.236 nan 8.310 nan 0.000 0.276 158 G N 1.232 110.097 108.800 0.108 0.000 2.662 158 G HA2 0.041 4.001 3.960 0.001 0.000 0.686 158 G HA3 0.041 4.001 3.960 0.001 0.000 0.686 158 G C -0.232 174.826 174.900 0.263 0.000 1.271 158 G CA -0.316 44.908 45.100 0.205 0.000 0.816 158 G HN 1.982 nan 8.290 nan 0.000 0.608 159 V N 1.852 122.019 119.914 0.421 0.000 2.621 159 V HA 0.364 4.485 4.120 0.001 0.000 0.300 159 V C 1.775 177.896 176.094 0.045 0.000 1.031 159 V CA 1.656 64.073 62.300 0.195 0.000 1.210 159 V CB -0.045 31.888 31.823 0.183 0.000 0.864 159 V HN 2.053 nan 8.190 nan 0.000 0.477 160 G N 5.656 114.474 108.800 0.030 0.000 2.484 160 G HA2 0.043 4.003 3.960 0.001 0.000 0.235 160 G HA3 0.043 4.003 3.960 0.001 0.000 0.235 160 G C 0.751 175.625 174.900 -0.042 0.000 1.282 160 G CA -0.207 44.895 45.100 0.004 0.000 0.857 160 G HN 0.921 nan 8.290 nan 0.000 0.571 161 K N 1.211 121.584 120.400 -0.045 0.000 2.127 161 K HA -0.164 4.156 4.320 0.001 0.000 0.208 161 K C 2.819 179.383 176.600 -0.059 0.000 1.047 161 K CA 1.845 58.093 56.287 -0.065 0.000 0.927 161 K CB -0.100 32.368 32.500 -0.053 0.000 0.716 161 K HN 0.381 nan 8.250 nan 0.000 0.450 162 S N 0.842 116.519 115.700 -0.039 0.000 2.355 162 S HA -0.170 4.300 4.470 0.001 0.000 0.222 162 S C 1.911 176.492 174.600 -0.032 0.000 1.031 162 S CA 1.030 59.211 58.200 -0.032 0.000 0.993 162 S CB -0.133 63.058 63.200 -0.015 0.000 0.859 162 S HN 0.343 nan 8.310 nan 0.000 0.453 163 E N 0.627 120.811 120.200 -0.027 0.000 2.077 163 E HA -0.150 4.200 4.350 0.001 0.000 0.193 163 E C 1.858 178.429 176.600 -0.048 0.000 0.989 163 E CA 1.442 57.827 56.400 -0.024 0.000 0.800 163 E CB -0.127 29.564 29.700 -0.016 0.000 0.746 163 E HN 0.449 nan 8.360 nan 0.000 0.452 164 T N 0.844 115.355 114.554 -0.071 0.000 2.708 164 T HA -0.133 4.217 4.350 0.001 0.000 0.266 164 T C 1.937 176.585 174.700 -0.086 0.000 1.037 164 T CA 1.398 63.445 62.100 -0.088 0.000 1.146 164 T CB -0.382 68.415 68.868 -0.119 0.000 0.865 164 T HN 0.317 nan 8.240 nan 0.000 0.435 165 A N 1.309 124.078 122.820 -0.085 0.000 1.903 165 A HA -0.121 4.199 4.320 0.001 0.000 0.219 165 A C 2.267 179.777 177.584 -0.122 0.000 1.191 165 A CA 1.620 53.600 52.037 -0.094 0.000 0.638 165 A CB -1.014 17.939 19.000 -0.078 0.000 0.823 165 A HN 0.405 nan 8.150 nan 0.000 0.451 166 L N -0.511 120.649 121.223 -0.104 0.000 2.083 166 L HA -0.147 4.194 4.340 0.001 0.000 0.209 166 L C 2.381 179.154 176.870 -0.160 0.000 1.083 166 L CA 2.490 57.249 54.840 -0.134 0.000 0.752 166 L CB -0.362 41.679 42.059 -0.029 0.000 0.899 166 L HN 0.581 nan 8.230 nan 0.000 0.433 167 E N -0.547 119.595 120.200 -0.096 0.000 2.107 167 E HA -0.187 4.164 4.350 0.001 0.000 0.191 167 E C 2.114 178.657 176.600 -0.096 0.000 0.982 167 E CA 1.271 57.625 56.400 -0.076 0.000 0.809 167 E CB -0.348 29.325 29.700 -0.046 0.000 0.756 167 E HN 0.518 nan 8.360 nan 0.000 0.459 168 L N 0.354 121.525 121.223 -0.086 0.000 2.081 168 L HA -0.190 4.150 4.340 0.001 0.000 0.212 168 L C 2.612 179.396 176.870 -0.143 0.000 1.080 168 L CA 1.485 56.306 54.840 -0.030 0.000 0.754 168 L CB -0.821 41.219 42.059 -0.032 0.000 0.893 168 L HN 0.272 nan 8.230 nan 0.000 0.433 169 V N -3.599 116.134 119.914 -0.300 0.000 2.488 169 V HA -0.158 3.963 4.120 0.001 0.000 0.246 169 V C 2.428 178.224 176.094 -0.496 0.000 1.046 169 V CA 0.978 62.995 62.300 -0.471 0.000 1.053 169 V CB -0.460 30.936 31.823 -0.713 0.000 0.679 169 V HN 0.331 nan 8.190 nan 0.000 0.458 170 Q N 1.250 120.794 119.800 -0.428 0.000 2.096 170 Q HA -0.130 4.210 4.340 0.001 0.000 0.204 170 Q C 2.379 178.299 176.000 -0.133 0.000 0.982 170 Q CA 2.093 57.816 55.803 -0.134 0.000 0.850 170 Q CB -0.420 28.339 28.738 0.035 0.000 0.901 170 Q HN 0.725 nan 8.270 nan 0.000 0.422 171 R N -1.234 119.154 120.500 -0.186 0.000 2.339 171 R HA 0.043 4.383 4.340 0.001 0.000 0.199 171 R C 1.143 177.161 176.300 -0.471 0.000 1.018 171 R CA 0.653 56.611 56.100 -0.237 0.000 1.036 171 R CB 0.157 30.358 30.300 -0.165 0.000 0.899 171 R HN 0.365 nan 8.270 nan 0.000 0.473 172 G N -0.178 108.330 108.800 -0.486 0.000 2.205 172 G HA2 -0.166 3.795 3.960 0.001 0.000 0.180 172 G HA3 -0.166 3.795 3.960 0.001 0.000 0.180 172 G C -0.177 174.387 174.900 -0.560 0.000 1.004 172 G CA -0.621 44.181 45.100 -0.495 0.000 0.670 172 G HN 0.304 nan 8.290 nan 0.000 0.496 173 H N -0.287 118.639 119.070 -0.240 0.000 2.559 173 H HA 0.764 5.321 4.556 0.001 0.000 0.343 173 H C 0.155 175.362 175.328 -0.202 0.000 1.209 173 H CA -0.390 55.513 56.048 -0.241 0.000 1.287 173 H CB 1.056 30.650 29.762 -0.280 0.000 1.650 173 H HN 0.085 nan 8.280 nan 0.000 0.567 174 R N 0.647 121.133 120.500 -0.024 0.000 2.346 174 R HA 0.242 4.582 4.340 0.001 0.000 0.311 174 R C -0.767 175.489 176.300 -0.073 0.000 0.983 174 R CA -0.864 55.192 56.100 -0.073 0.000 0.880 174 R CB 0.707 30.972 30.300 -0.058 0.000 1.100 174 R HN 0.311 nan 8.270 nan 0.000 0.453 175 L N 4.231 125.401 121.223 -0.087 0.000 2.319 175 L HA 0.279 4.619 4.340 0.001 0.000 0.280 175 L C 0.122 177.007 176.870 0.024 0.000 1.099 175 L CA 0.478 55.295 54.840 -0.038 0.000 0.828 175 L CB 0.753 42.798 42.059 -0.023 0.000 1.150 175 L HN 0.753 nan 8.230 nan 0.000 0.442 176 I N 4.348 124.941 120.570 0.037 0.000 2.628 176 I HA 0.438 4.609 4.170 0.001 0.000 0.255 176 I C 0.553 176.729 176.117 0.098 0.000 1.119 176 I CA 0.974 62.327 61.300 0.088 0.000 1.448 176 I CB -0.217 37.796 38.000 0.022 0.000 1.133 176 I HN 0.729 nan 8.210 nan 0.000 0.438 177 A N -0.680 122.159 122.820 0.032 0.000 2.583 177 A HA 0.413 4.733 4.320 0.001 0.000 0.298 177 A C -0.769 176.797 177.584 -0.031 0.000 1.055 177 A CA -0.706 51.324 52.037 -0.010 0.000 0.714 177 A CB 0.767 19.745 19.000 -0.037 0.000 1.277 177 A HN -0.021 nan 8.150 nan 0.000 0.406 178 D N 0.235 120.609 120.400 -0.043 0.000 2.311 178 D HA 0.127 4.768 4.640 0.001 0.000 0.278 178 D C 0.682 176.918 176.300 -0.106 0.000 1.189 178 D CA 0.462 54.423 54.000 -0.065 0.000 1.117 178 D CB 0.376 41.145 40.800 -0.051 0.000 1.168 178 D HN 0.470 nan 8.370 nan 0.000 0.509 179 D N -0.061 120.255 120.400 -0.139 0.000 2.242 179 D HA -0.207 4.433 4.640 0.001 0.000 0.190 179 D C 0.491 176.622 176.300 -0.282 0.000 1.012 179 D CA 1.436 55.279 54.000 -0.262 0.000 0.875 179 D CB -0.063 40.597 40.800 -0.232 0.000 0.922 179 D HN 0.206 nan 8.370 nan 0.000 0.448 180 R N 0.365 120.773 120.500 -0.154 0.000 2.407 180 R HA 0.406 4.746 4.340 0.001 0.000 0.298 180 R C -0.963 175.307 176.300 -0.051 0.000 1.166 180 R CA -0.389 55.652 56.100 -0.098 0.000 1.006 180 R CB 1.977 32.237 30.300 -0.067 0.000 1.145 180 R HN -0.090 nan 8.270 nan 0.000 0.538 181 V N 1.634 121.527 119.914 -0.035 0.000 2.686 181 V HA 0.134 4.255 4.120 0.001 0.000 0.295 181 V C 0.600 176.702 176.094 0.014 0.000 1.057 181 V CA -0.373 61.917 62.300 -0.017 0.000 1.012 181 V CB 1.639 33.450 31.823 -0.019 0.000 1.006 181 V HN 0.547 nan 8.190 nan 0.000 0.477 182 D N 2.752 123.164 120.400 0.020 0.000 2.540 182 D HA 0.257 4.897 4.640 0.001 0.000 0.251 182 D C -0.015 176.325 176.300 0.067 0.000 1.159 182 D CA 0.031 54.071 54.000 0.066 0.000 0.974 182 D CB 1.463 42.311 40.800 0.080 0.000 0.996 182 D HN 0.515 nan 8.370 nan 0.000 0.512 183 V N 1.324 121.284 119.914 0.077 0.000 2.924 183 V HA 0.510 4.630 4.120 0.001 0.000 0.305 183 V C -0.639 175.548 176.094 0.154 0.000 1.073 183 V CA 0.116 62.439 62.300 0.039 0.000 1.098 183 V CB 0.706 32.582 31.823 0.089 0.000 1.000 183 V HN 0.357 nan 8.190 nan 0.000 0.484 184 Y N 0.425 120.691 120.300 -0.057 0.000 2.741 184 Y HA 0.615 5.166 4.550 0.001 0.000 0.339 184 Y C -0.861 174.740 175.900 -0.497 0.000 1.226 184 Y CA -1.394 56.466 58.100 -0.400 0.000 1.072 184 Y CB 1.118 39.406 38.460 -0.287 0.000 1.331 184 Y HN 0.817 nan 8.280 nan 0.000 0.453 185 Q N 1.199 120.736 119.800 -0.438 0.000 2.230 185 Q HA 0.426 4.767 4.340 0.001 0.000 0.248 185 Q C -0.018 176.016 176.000 0.056 0.000 0.915 185 Q CA -0.209 55.465 55.803 -0.216 0.000 0.900 185 Q CB 1.875 30.427 28.738 -0.309 0.000 1.229 185 Q HN 0.826 nan 8.270 nan 0.000 0.439 186 Q N 1.956 121.785 119.800 0.049 0.000 2.586 186 Q HA 0.160 4.500 4.340 0.001 0.000 0.243 186 Q C -1.093 174.927 176.000 0.034 0.000 0.846 186 Q CA 1.111 56.972 55.803 0.096 0.000 0.959 186 Q CB 0.788 29.577 28.738 0.084 0.000 1.227 186 Q HN 0.780 nan 8.270 nan 0.000 0.611 187 D N -1.529 118.882 120.400 0.018 0.000 2.759 187 D HA 0.129 4.769 4.640 0.001 0.000 0.321 187 D C -0.484 175.825 176.300 0.016 0.000 1.267 187 D CA -0.578 53.431 54.000 0.015 0.000 0.933 187 D CB 0.129 40.939 40.800 0.017 0.000 1.431 187 D HN -0.003 nan 8.370 nan 0.000 0.504 188 E N -0.333 119.879 120.200 0.020 0.000 2.405 188 E HA -0.022 4.329 4.350 0.001 0.000 0.194 188 E C 0.289 176.907 176.600 0.030 0.000 1.149 188 E CA 0.471 56.886 56.400 0.026 0.000 0.933 188 E CB -0.390 29.325 29.700 0.025 0.000 1.028 188 E HN 0.681 nan 8.360 nan 0.000 0.487 189 Q N -2.053 117.763 119.800 0.027 0.000 1.784 189 Q HA 0.110 4.450 4.340 0.001 0.000 0.191 189 Q C 0.032 176.048 176.000 0.027 0.000 0.694 189 Q CA -0.055 55.767 55.803 0.031 0.000 0.794 189 Q CB 0.210 28.967 28.738 0.032 0.000 1.209 189 Q HN -0.095 nan 8.270 nan 0.000 0.406 190 T N 2.012 116.575 114.554 0.016 0.000 2.758 190 T HA 0.612 4.963 4.350 0.001 0.000 0.285 190 T C -0.470 174.214 174.700 -0.026 0.000 0.981 190 T CA -0.381 61.719 62.100 0.001 0.000 0.965 190 T CB 1.152 70.021 68.868 0.002 0.000 0.927 190 T HN 0.165 nan 8.240 nan 0.000 0.448 191 I N 2.931 123.473 120.570 -0.047 0.000 2.437 191 I HA 0.473 4.643 4.170 0.001 0.000 0.298 191 I C -0.136 175.869 176.117 -0.187 0.000 0.984 191 I CA -0.847 60.392 61.300 -0.103 0.000 1.214 191 I CB 1.595 39.561 38.000 -0.056 0.000 1.365 191 I HN 0.255 nan 8.210 nan 0.000 0.469 192 V N 3.872 123.558 119.914 -0.380 0.000 2.769 192 V HA 0.744 4.864 4.120 0.001 0.000 0.312 192 V C 0.267 176.078 176.094 -0.472 0.000 1.058 192 V CA -0.466 61.536 62.300 -0.497 0.000 0.952 192 V CB 1.959 33.267 31.823 -0.858 0.000 1.019 192 V HN 0.888 nan 8.190 nan 0.000 0.445 193 G N 1.503 110.120 108.800 -0.305 0.000 2.590 193 G HA2 0.782 4.743 3.960 0.001 0.000 0.310 193 G HA3 0.782 4.743 3.960 0.001 0.000 0.310 193 G C -0.818 173.996 174.900 -0.143 0.000 1.347 193 G CA 0.032 45.015 45.100 -0.195 0.000 0.963 193 G HN 1.096 nan 8.290 nan 0.000 0.494 194 A N 0.941 123.709 122.820 -0.086 0.000 2.486 194 A HA 0.971 5.291 4.320 0.001 0.000 0.289 194 A C -0.045 177.538 177.584 -0.002 0.000 1.176 194 A CA -0.256 51.769 52.037 -0.020 0.000 0.757 194 A CB 1.457 20.482 19.000 0.041 0.000 1.337 194 A HN 1.951 nan 8.150 nan 0.000 0.423 195 A N 1.408 124.230 122.820 0.003 0.000 2.290 195 A HA 0.723 5.044 4.320 0.001 0.000 0.310 195 A C -2.391 175.173 177.584 -0.035 0.000 1.202 195 A CA -1.582 50.432 52.037 -0.038 0.000 0.837 195 A CB -0.458 18.486 19.000 -0.093 0.000 1.139 195 A HN 0.583 nan 8.150 nan 0.000 0.509 196 P HA 0.006 nan 4.420 nan 0.000 0.266 196 P C -2.042 175.227 177.300 -0.053 0.000 1.180 196 P CA -0.480 62.596 63.100 -0.040 0.000 0.765 196 P CB 0.036 31.703 31.700 -0.055 0.000 0.806 197 P HA 0.091 nan 4.420 nan 0.000 0.245 197 P C 0.271 177.548 177.300 -0.038 0.000 1.206 197 P CA 0.956 64.038 63.100 -0.029 0.000 0.781 197 P CB 0.214 31.907 31.700 -0.011 0.000 0.994 198 I N -3.345 117.198 120.570 -0.044 0.000 2.646 198 I HA 0.314 4.485 4.170 0.001 0.000 0.299 198 I C 0.482 176.563 176.117 -0.060 0.000 1.036 198 I CA -1.423 59.851 61.300 -0.043 0.000 1.074 198 I CB 1.996 39.981 38.000 -0.025 0.000 1.258 198 I HN -0.267 nan 8.210 nan 0.000 0.430 199 L N 1.578 122.769 121.223 -0.054 0.000 3.717 199 L HA -0.214 4.126 4.340 0.001 0.000 0.414 199 L C 0.588 177.405 176.870 -0.089 0.000 1.228 199 L CA 0.408 55.218 54.840 -0.050 0.000 0.918 199 L CB -1.495 40.543 42.059 -0.034 0.000 1.865 199 L HN 0.908 nan 8.230 nan 0.000 0.922 200 S N -0.769 114.831 115.700 -0.168 0.000 2.632 200 S HA 0.472 4.942 4.470 0.001 0.000 0.267 200 S C 0.995 175.431 174.600 -0.274 0.000 1.276 200 S CA 0.214 58.217 58.200 -0.330 0.000 0.998 200 S CB 0.483 63.316 63.200 -0.613 0.000 0.953 200 S HN 0.522 nan 8.310 nan 0.000 0.547 201 H N -0.723 118.345 119.070 -0.003 0.000 2.958 201 H HA -0.134 4.423 4.556 0.001 0.000 0.274 201 H C -0.720 174.615 175.328 0.010 0.000 1.184 201 H CA 0.784 56.834 56.048 0.003 0.000 1.143 201 H CB -2.374 27.394 29.762 0.010 0.000 1.297 201 H HN 0.365 nan 8.280 nan 0.000 0.356 202 L N 1.262 122.518 121.223 0.055 0.000 2.325 202 L HA 0.615 4.955 4.340 0.001 0.000 0.278 202 L C 0.713 177.597 176.870 0.024 0.000 1.023 202 L CA -0.740 54.123 54.840 0.039 0.000 0.811 202 L CB 2.166 44.232 42.059 0.011 0.000 1.249 202 L HN 0.105 nan 8.230 nan 0.000 0.431 203 L N 0.070 121.311 121.223 0.030 0.000 2.469 203 L HA 0.651 4.992 4.340 0.001 0.000 0.256 203 L C -1.310 175.571 176.870 0.018 0.000 1.006 203 L CA -0.578 54.271 54.840 0.014 0.000 0.832 203 L CB 2.401 44.466 42.059 0.011 0.000 1.421 203 L HN 0.627 nan 8.230 nan 0.000 0.410 204 E N 2.225 122.430 120.200 0.009 0.000 2.166 204 E HA 0.508 4.858 4.350 0.001 0.000 0.275 204 E C -1.521 175.088 176.600 0.015 0.000 0.941 204 E CA -0.741 55.666 56.400 0.012 0.000 0.784 204 E CB 2.095 31.799 29.700 0.007 0.000 1.115 204 E HN 0.564 nan 8.360 nan 0.000 0.399 205 I N 4.833 125.415 120.570 0.020 0.000 2.406 205 I HA 0.245 4.415 4.170 0.001 0.000 0.290 205 I C -0.151 175.977 176.117 0.018 0.000 0.999 205 I CA -1.068 60.244 61.300 0.021 0.000 1.124 205 I CB 1.189 39.205 38.000 0.028 0.000 1.289 205 I HN 0.401 nan 8.210 nan 0.000 0.441 206 R N 5.019 125.529 120.500 0.018 0.000 2.404 206 R HA 0.454 4.794 4.340 0.001 0.000 0.315 206 R C 0.894 177.204 176.300 0.016 0.000 1.032 206 R CA 0.000 56.111 56.100 0.017 0.000 0.992 206 R CB -1.142 29.169 30.300 0.019 0.000 0.959 206 R HN 0.973 nan 8.270 nan 0.000 0.428 207 G N 1.982 110.790 108.800 0.014 0.000 2.561 207 G HA2 -0.297 3.664 3.960 0.001 0.000 0.203 207 G HA3 -0.297 3.664 3.960 0.001 0.000 0.203 207 G C 0.416 175.323 174.900 0.011 0.000 1.101 207 G CA -0.068 45.040 45.100 0.012 0.000 0.711 207 G HN 0.460 nan 8.290 nan 0.000 0.511 208 L N 0.837 122.068 121.223 0.013 0.000 2.640 208 L HA 0.657 4.997 4.340 0.001 0.000 0.230 208 L C 1.649 178.526 176.870 0.011 0.000 1.123 208 L CA 0.577 55.423 54.840 0.011 0.000 0.900 208 L CB -0.160 41.907 42.059 0.013 0.000 1.146 208 L HN 1.564 nan 8.230 nan 0.000 0.484 209 G N 1.229 110.036 108.800 0.012 0.000 2.562 209 G HA2 -0.221 3.740 3.960 0.001 0.000 0.250 209 G HA3 -0.221 3.740 3.960 0.001 0.000 0.250 209 G C -0.190 174.719 174.900 0.015 0.000 1.269 209 G CA -0.260 44.846 45.100 0.012 0.000 0.919 209 G HN 0.065 nan 8.290 nan 0.000 0.574 210 I N 1.541 122.118 120.570 0.013 0.000 2.416 210 I HA 0.443 4.614 4.170 0.001 0.000 0.288 210 I C 0.844 176.974 176.117 0.022 0.000 1.051 210 I CA 0.067 61.376 61.300 0.016 0.000 1.375 210 I CB 0.208 38.215 38.000 0.012 0.000 1.407 210 I HN 0.718 nan 8.210 nan 0.000 0.516 211 I N 3.633 124.223 120.570 0.033 0.000 2.603 211 I HA 0.492 4.663 4.170 0.001 0.000 0.300 211 I C -0.384 175.769 176.117 0.060 0.000 1.017 211 I CA -0.437 60.890 61.300 0.045 0.000 1.098 211 I CB 2.069 40.105 38.000 0.061 0.000 1.279 211 I HN 0.365 nan 8.210 nan 0.000 0.437 212 D N 4.943 125.380 120.400 0.061 0.000 2.396 212 D HA 0.206 4.846 4.640 0.001 0.000 0.225 212 D C 0.968 177.339 176.300 0.119 0.000 1.121 212 D CA -0.217 53.831 54.000 0.080 0.000 0.853 212 D CB 1.927 42.761 40.800 0.057 0.000 1.043 212 D HN 0.541 nan 8.370 nan 0.000 0.500 213 V N 5.011 125.018 119.914 0.155 0.000 2.332 213 V HA -0.278 3.843 4.120 0.001 0.000 0.248 213 V C 2.511 178.725 176.094 0.200 0.000 1.055 213 V CA 1.919 64.350 62.300 0.219 0.000 1.038 213 V CB -0.545 31.350 31.823 0.121 0.000 0.651 213 V HN 0.651 nan 8.190 nan 0.000 0.450 214 M N -0.021 119.640 119.600 0.102 0.000 2.175 214 M HA -0.180 4.300 4.480 0.001 0.000 0.264 214 M C 1.980 178.311 176.300 0.053 0.000 1.063 214 M CA 2.100 57.429 55.300 0.048 0.000 1.119 214 M CB -0.535 32.076 32.600 0.019 0.000 1.377 214 M HN 0.404 nan 8.290 nan 0.000 0.415 215 N N -0.025 118.704 118.700 0.049 0.000 2.025 215 N HA -0.181 4.559 4.740 0.001 0.000 0.194 215 N C 1.714 177.205 175.510 -0.031 0.000 1.044 215 N CA 1.753 54.810 53.050 0.012 0.000 0.851 215 N CB -0.092 38.403 38.487 0.014 0.000 1.036 215 N HN 0.359 nan 8.380 nan 0.000 0.422 216 L N -0.725 120.468 121.223 -0.049 0.000 2.005 216 L HA -0.107 4.234 4.340 0.001 0.000 0.207 216 L C 1.354 177.991 176.870 -0.388 0.000 1.072 216 L CA 1.229 55.917 54.840 -0.254 0.000 0.744 216 L CB -0.299 41.569 42.059 -0.318 0.000 0.895 216 L HN 0.229 nan 8.230 nan 0.000 0.433 217 F N -0.678 119.254 119.950 -0.031 0.000 2.721 217 F HA 0.347 4.875 4.527 0.001 0.000 0.301 217 F C 1.420 177.192 175.800 -0.046 0.000 1.096 217 F CA 0.361 58.336 58.000 -0.041 0.000 1.308 217 F CB 0.037 39.008 39.000 -0.049 0.000 1.086 217 F HN 0.152 nan 8.300 nan 0.000 0.587 218 G N 0.752 109.610 108.800 0.098 0.000 2.782 218 G HA2 -0.081 3.879 3.960 0.001 0.000 0.228 218 G HA3 -0.081 3.879 3.960 0.001 0.000 0.228 218 G C 0.808 175.721 174.900 0.021 0.000 1.372 218 G CA -0.426 44.700 45.100 0.042 0.000 0.862 218 G HN 0.437 nan 8.290 nan 0.000 0.547 219 A N -0.577 122.241 122.820 -0.004 0.000 2.119 219 A HA 0.381 4.701 4.320 0.001 0.000 0.217 219 A C 2.641 180.201 177.584 -0.039 0.000 1.153 219 A CA 2.170 54.189 52.037 -0.030 0.000 0.692 219 A CB -0.592 18.396 19.000 -0.021 0.000 0.799 219 A HN 2.324 nan 8.150 nan 0.000 0.458 220 G N -1.375 107.410 108.800 -0.024 0.000 2.776 220 G HA2 0.232 4.192 3.960 0.001 0.000 0.209 220 G HA3 0.232 4.192 3.960 0.001 0.000 0.209 220 G C 1.021 175.883 174.900 -0.062 0.000 1.145 220 G CA 0.846 45.924 45.100 -0.036 0.000 0.791 220 G HN 0.734 nan 8.290 nan 0.000 0.530 221 A N -0.425 122.354 122.820 -0.068 0.000 2.431 221 A HA 0.599 4.919 4.320 0.001 0.000 0.239 221 A C 0.589 178.077 177.584 -0.161 0.000 1.230 221 A CA 0.626 52.596 52.037 -0.111 0.000 0.928 221 A CB 0.272 19.220 19.000 -0.087 0.000 1.006 221 A HN 0.723 nan 8.150 nan 0.000 0.520 222 V N -3.059 116.732 119.914 -0.205 0.000 3.040 222 V HA 0.881 5.001 4.120 0.001 0.000 0.312 222 V C -0.741 175.209 176.094 -0.239 0.000 1.115 222 V CA -1.214 60.867 62.300 -0.365 0.000 0.998 222 V CB 1.748 33.056 31.823 -0.859 0.000 1.042 222 V HN 0.346 nan 8.190 nan 0.000 0.433 223 R N 0.583 120.984 120.500 -0.166 0.000 2.604 223 R HA 0.465 4.806 4.340 0.001 0.000 0.270 223 R C 0.277 176.625 176.300 0.079 0.000 1.052 223 R CA -0.525 55.554 56.100 -0.034 0.000 0.902 223 R CB 2.291 32.577 30.300 -0.024 0.000 1.233 223 R HN 0.840 nan 8.270 nan 0.000 0.455 224 E N 1.076 121.326 120.200 0.082 0.000 2.107 224 E HA -0.059 4.292 4.350 0.001 0.000 0.191 224 E C -0.306 176.335 176.600 0.069 0.000 0.982 224 E CA 1.479 57.946 56.400 0.112 0.000 0.809 224 E CB 0.137 29.885 29.700 0.081 0.000 0.756 224 E HN 0.673 nan 8.360 nan 0.000 0.459 225 D N -2.454 117.967 120.400 0.035 0.000 2.671 225 D HA 0.256 4.897 4.640 0.001 0.000 0.273 225 D C -0.781 175.506 176.300 -0.021 0.000 1.264 225 D CA -0.622 53.379 54.000 0.001 0.000 0.788 225 D CB 1.493 42.293 40.800 0.000 0.000 1.324 225 D HN -0.131 nan 8.370 nan 0.000 0.424 226 T N -1.072 113.448 114.554 -0.056 0.000 2.885 226 T HA 0.572 4.923 4.350 0.001 0.000 0.322 226 T C -0.885 173.757 174.700 -0.097 0.000 1.387 226 T CA -0.170 61.894 62.100 -0.059 0.000 1.041 226 T CB 1.122 69.960 68.868 -0.050 0.000 1.287 226 T HN 0.804 nan 8.240 nan 0.000 0.491 227 T N 2.636 117.142 114.554 -0.080 0.000 2.940 227 T HA 0.455 4.805 4.350 0.001 0.000 0.309 227 T C 0.555 175.201 174.700 -0.091 0.000 1.056 227 T CA -0.501 61.543 62.100 -0.093 0.000 1.137 227 T CB -0.214 68.622 68.868 -0.053 0.000 0.976 227 T HN 0.538 nan 8.240 nan 0.000 0.547 228 I N 2.893 123.401 120.570 -0.104 0.000 2.428 228 I HA 0.195 4.365 4.170 0.001 0.000 0.289 228 I C 0.865 176.917 176.117 -0.108 0.000 1.019 228 I CA -0.509 60.729 61.300 -0.104 0.000 1.351 228 I CB 1.624 39.568 38.000 -0.094 0.000 1.412 228 I HN 0.788 nan 8.210 nan 0.000 0.513 229 S N 5.068 120.667 115.700 -0.169 0.000 2.589 229 S HA 0.286 4.756 4.470 0.001 0.000 0.235 229 S C -0.213 174.110 174.600 -0.461 0.000 1.051 229 S CA -0.177 57.873 58.200 -0.249 0.000 0.978 229 S CB 0.602 63.639 63.200 -0.271 0.000 0.929 229 S HN 0.532 nan 8.310 nan 0.000 0.523 230 L N 0.687 121.672 121.223 -0.395 0.000 2.592 230 L HA 0.590 4.931 4.340 0.001 0.000 0.258 230 L C -2.176 174.573 176.870 -0.201 0.000 0.926 230 L CA -0.425 54.178 54.840 -0.395 0.000 0.885 230 L CB 1.078 42.748 42.059 -0.649 0.000 1.380 230 L HN 0.006 nan 8.230 nan 0.000 0.415 231 I N 4.631 125.132 120.570 -0.115 0.000 2.412 231 I HA 0.650 4.820 4.170 0.001 0.000 0.296 231 I C -0.795 175.305 176.117 -0.029 0.000 0.987 231 I CA -1.051 60.216 61.300 -0.055 0.000 1.180 231 I CB 2.047 40.040 38.000 -0.010 0.000 1.340 231 I HN 0.376 nan 8.210 nan 0.000 0.455 232 V N 5.235 125.137 119.914 -0.019 0.000 2.409 232 V HA 0.252 4.373 4.120 0.001 0.000 0.290 232 V C -0.383 175.730 176.094 0.031 0.000 1.017 232 V CA -0.613 61.690 62.300 0.005 0.000 0.841 232 V CB 1.400 33.204 31.823 -0.032 0.000 1.003 232 V HN 0.610 nan 8.190 nan 0.000 0.426 233 H N 6.059 125.123 119.070 -0.010 0.000 2.594 233 H HA 0.525 5.082 4.556 0.001 0.000 0.304 233 H C -0.698 174.639 175.328 0.015 0.000 1.068 233 H CA -0.331 55.720 56.048 0.004 0.000 1.308 233 H CB 1.180 30.948 29.762 0.010 0.000 1.409 233 H HN 0.519 nan 8.280 nan 0.000 0.460 234 L N 3.664 124.794 121.223 -0.155 0.000 2.439 234 L HA 0.323 4.664 4.340 0.001 0.000 0.261 234 L C 0.313 177.248 176.870 0.108 0.000 1.153 234 L CA -0.177 54.651 54.840 -0.018 0.000 0.808 234 L CB 0.833 42.830 42.059 -0.102 0.000 1.126 234 L HN 0.602 nan 8.230 nan 0.000 0.460 235 E N 1.260 121.612 120.200 0.253 0.000 2.343 235 E HA 0.563 4.914 4.350 0.001 0.000 0.278 235 E C -1.377 175.358 176.600 0.226 0.000 0.910 235 E CA -0.475 56.086 56.400 0.268 0.000 0.757 235 E CB 1.503 31.354 29.700 0.251 0.000 1.218 235 E HN 0.636 nan 8.360 nan 0.000 0.435 251 Q N 0.031 119.849 119.800 0.031 0.000 3.072 251 Q HA 0.548 4.889 4.340 0.001 0.000 0.231 251 Q C 0.154 176.171 176.000 0.029 0.000 1.167 251 Q CA -0.003 55.812 55.803 0.021 0.000 0.318 251 Q CB 1.151 29.892 28.738 0.005 0.000 5.789 251 Q HN 0.160 nan 8.270 nan 0.000 0.322 252 T N -1.194 113.373 114.554 0.022 0.000 2.678 252 T HA 0.190 4.540 4.350 0.001 0.000 0.298 252 T C -2.329 172.382 174.700 0.019 0.000 1.875 252 T CA -0.641 61.475 62.100 0.027 0.000 0.981 252 T CB 0.980 69.866 68.868 0.030 0.000 1.953 252 T HN 0.459 nan 8.240 nan 0.000 0.510 253 Q N 2.097 121.910 119.800 0.023 0.000 2.429 253 Q HA 0.542 4.882 4.340 0.001 0.000 0.247 253 Q C -1.925 174.092 176.000 0.029 0.000 0.915 253 Q CA -0.613 55.203 55.803 0.021 0.000 0.971 253 Q CB 1.464 30.214 28.738 0.021 0.000 1.468 253 Q HN 0.782 nan 8.270 nan 0.000 0.439 254 L N 5.274 126.513 121.223 0.028 0.000 2.367 254 L HA 0.530 4.871 4.340 0.001 0.000 0.275 254 L C -1.080 175.817 176.870 0.046 0.000 1.129 254 L CA -0.041 54.822 54.840 0.038 0.000 0.839 254 L CB 0.563 42.640 42.059 0.030 0.000 1.133 254 L HN 0.673 nan 8.230 nan 0.000 0.453 255 I N 5.607 126.223 120.570 0.077 0.000 2.478 255 I HA 0.215 4.385 4.170 0.001 0.000 0.287 255 I C -0.159 176.095 176.117 0.227 0.000 1.042 255 I CA -0.490 60.880 61.300 0.115 0.000 1.067 255 I CB 1.399 39.474 38.000 0.125 0.000 1.233 255 I HN 0.729 nan 8.210 nan 0.000 0.431 256 F N 4.107 124.072 119.950 0.026 0.000 2.825 256 F HA -0.407 4.120 4.527 0.001 0.000 0.358 256 F C 0.894 176.712 175.800 0.030 0.000 0.639 256 F CA 1.522 59.542 58.000 0.033 0.000 1.153 256 F CB -0.465 38.564 39.000 0.048 0.000 1.610 256 F HN 0.729 nan 8.300 nan 0.000 0.305 257 D N -2.806 117.702 120.400 0.179 0.000 2.316 257 D HA -0.085 4.556 4.640 0.001 0.000 0.205 257 D C -0.083 176.274 176.300 0.095 0.000 0.803 257 D CA 1.038 55.110 54.000 0.121 0.000 0.961 257 D CB -0.654 40.224 40.800 0.129 0.000 1.426 257 D HN 0.063 nan 8.370 nan 0.000 0.654 258 V N 3.579 123.558 119.914 0.108 0.000 2.455 258 V HA 0.340 4.461 4.120 0.001 0.000 0.273 258 V C -1.972 174.159 176.094 0.062 0.000 1.045 258 V CA -0.878 61.468 62.300 0.077 0.000 0.976 258 V CB 0.973 32.838 31.823 0.071 0.000 0.993 258 V HN -0.008 nan 8.190 nan 0.000 0.475 259 P HA 0.179 nan 4.420 nan 0.000 0.271 259 P C -0.794 176.536 177.300 0.049 0.000 1.233 259 P CA 0.086 63.214 63.100 0.047 0.000 0.764 259 P CB 1.027 32.753 31.700 0.045 0.000 0.825 260 V N 6.922 126.861 119.914 0.042 0.000 2.407 260 V HA 0.289 4.409 4.120 0.001 0.000 0.291 260 V C -2.184 173.926 176.094 0.027 0.000 1.018 260 V CA -2.313 60.005 62.300 0.030 0.000 0.842 260 V CB 1.750 33.580 31.823 0.013 0.000 0.996 260 V HN 0.407 nan 8.190 nan 0.000 0.426 261 P HA 0.206 nan 4.420 nan 0.000 0.266 261 P C -0.683 176.621 177.300 0.007 0.000 1.195 261 P CA 0.042 63.179 63.100 0.061 0.000 0.768 261 P CB 0.657 32.457 31.700 0.167 0.000 0.838 262 K N 2.471 122.887 120.400 0.027 0.000 2.443 262 K HA 0.693 5.013 4.320 0.001 0.000 0.251 262 K C -1.546 175.074 176.600 0.033 0.000 0.972 262 K CA -0.709 55.589 56.287 0.019 0.000 0.833 262 K CB 1.337 33.850 32.500 0.022 0.000 1.317 262 K HN 0.250 nan 8.250 nan 0.000 0.441 263 I N 1.943 122.536 120.570 0.038 0.000 2.710 263 I HA 0.180 4.351 4.170 0.001 0.000 0.290 263 I C -1.244 174.912 176.117 0.064 0.000 1.318 263 I CA -0.338 60.989 61.300 0.046 0.000 1.045 263 I CB 2.211 40.237 38.000 0.043 0.000 1.307 263 I HN 0.647 nan 8.210 nan 0.000 0.424 264 T N 5.157 119.748 114.554 0.063 0.000 2.812 264 T HA 0.572 4.922 4.350 0.001 0.000 0.282 264 T C -0.383 174.366 174.700 0.083 0.000 0.990 264 T CA -0.591 61.563 62.100 0.090 0.000 0.960 264 T CB 2.085 70.977 68.868 0.040 0.000 0.948 264 T HN 0.429 nan 8.240 nan 0.000 0.438 265 V N 2.152 122.128 119.914 0.103 0.000 2.409 265 V HA 0.649 4.770 4.120 0.001 0.000 0.291 265 V C -2.731 173.435 176.094 0.120 0.000 1.020 265 V CA -2.940 59.411 62.300 0.085 0.000 0.848 265 V CB 1.333 33.187 31.823 0.051 0.000 0.990 265 V HN 0.592 nan 8.190 nan 0.000 0.430 266 P HA -0.040 nan 4.420 nan 0.000 0.257 266 P C 0.500 177.915 177.300 0.192 0.000 1.189 266 P CA 0.230 63.407 63.100 0.127 0.000 0.780 266 P CB 0.357 32.106 31.700 0.083 0.000 0.772 267 F N 5.486 125.452 119.950 0.027 0.000 2.069 267 F HA -0.100 4.427 4.527 0.000 0.000 0.298 267 F C 1.117 176.924 175.800 0.013 0.000 1.113 267 F CA 0.823 58.833 58.000 0.016 0.000 1.214 267 F CB -0.913 38.096 39.000 0.014 0.000 0.978 267 F HN 0.325 nan 8.300 nan 0.000 0.474 268 K N 1.461 122.011 120.400 0.249 0.000 5.230 268 K HA -0.136 4.185 4.320 0.001 0.000 0.331 268 K C 0.231 176.925 176.600 0.156 0.000 0.863 268 K CA 0.288 56.637 56.287 0.104 0.000 1.030 268 K CB -1.012 31.541 32.500 0.089 0.000 1.845 268 K HN 0.525 nan 8.250 nan 0.000 0.404 269 V N -0.535 119.409 119.914 0.051 0.000 2.251 269 V HA -0.323 3.798 4.120 0.001 0.000 0.120 269 V C 1.421 177.643 176.094 0.214 0.000 2.679 269 V CA 0.747 63.112 62.300 0.109 0.000 1.910 269 V CB -1.245 30.594 31.823 0.027 0.000 1.193 269 V HN 1.083 nan 8.190 nan 0.000 0.463 270 G N 1.312 110.196 108.800 0.141 0.000 2.390 270 G HA2 -0.090 3.870 3.960 0.001 0.000 0.265 270 G HA3 -0.090 3.870 3.960 0.001 0.000 0.265 270 G C 0.474 175.428 174.900 0.088 0.000 0.614 270 G CA 1.040 46.205 45.100 0.109 0.000 1.967 270 G HN 1.236 nan 8.290 nan 0.000 0.559 271 R N 0.288 120.852 120.500 0.106 0.000 2.514 271 R HA 0.234 4.574 4.340 0.001 0.000 0.301 271 R C -0.534 175.760 176.300 -0.009 0.000 0.962 271 R CA -0.866 55.265 56.100 0.053 0.000 0.882 271 R CB 0.856 31.202 30.300 0.077 0.000 1.143 271 R HN 0.255 nan 8.270 nan 0.000 0.452 272 N N 5.165 123.856 118.700 -0.016 0.000 2.415 272 N HA 0.078 4.818 4.740 0.001 0.000 0.246 272 N C 0.867 176.341 175.510 -0.061 0.000 1.078 272 N CA -0.341 52.687 53.050 -0.038 0.000 0.942 272 N CB 0.780 39.258 38.487 -0.015 0.000 1.140 272 N HN 0.616 nan 8.380 nan 0.000 0.501 273 L N 3.461 124.618 121.223 -0.111 0.000 2.072 273 L HA -0.058 4.282 4.340 0.001 0.000 0.205 273 L C 2.621 179.440 176.870 -0.084 0.000 1.079 273 L CA 0.815 55.579 54.840 -0.126 0.000 0.752 273 L CB -0.629 41.305 42.059 -0.208 0.000 0.906 273 L HN 0.628 nan 8.230 nan 0.000 0.436 274 A N 0.885 123.662 122.820 -0.073 0.000 1.927 274 A HA -0.242 4.078 4.320 0.001 0.000 0.220 274 A C 2.132 179.703 177.584 -0.022 0.000 1.185 274 A CA 1.906 53.914 52.037 -0.048 0.000 0.639 274 A CB -0.576 18.404 19.000 -0.033 0.000 0.820 274 A HN 0.323 nan 8.150 nan 0.000 0.451 275 I N -0.189 120.374 120.570 -0.010 0.000 2.286 275 I HA -0.137 4.033 4.170 0.001 0.000 0.245 275 I C 2.243 178.365 176.117 0.007 0.000 1.104 275 I CA 0.817 62.125 61.300 0.012 0.000 1.397 275 I CB -1.232 36.775 38.000 0.013 0.000 1.072 275 I HN 0.198 nan 8.210 nan 0.000 0.417 276 I N 1.003 121.567 120.570 -0.010 0.000 2.315 276 I HA -0.220 3.951 4.170 0.001 0.000 0.248 276 I C 2.657 178.768 176.117 -0.011 0.000 1.117 276 I CA 1.410 62.705 61.300 -0.008 0.000 1.404 276 I CB -0.932 37.058 38.000 -0.016 0.000 1.071 276 I HN 0.144 nan 8.210 nan 0.000 0.419 277 I N 0.268 120.819 120.570 -0.032 0.000 2.233 277 I HA -0.247 3.923 4.170 0.001 0.000 0.243 277 I C 2.489 178.581 176.117 -0.041 0.000 1.093 277 I CA 1.012 62.283 61.300 -0.047 0.000 1.380 277 I CB -0.442 37.510 38.000 -0.079 0.000 1.067 277 I HN 0.222 nan 8.210 nan 0.000 0.413 278 E N 0.949 121.127 120.200 -0.036 0.000 2.068 278 E HA -0.255 4.096 4.350 0.001 0.000 0.207 278 E C 2.248 178.893 176.600 0.076 0.000 1.032 278 E CA 2.408 58.817 56.400 0.015 0.000 0.839 278 E CB 0.000 29.755 29.700 0.092 0.000 0.758 278 E HN 0.243 nan 8.360 nan 0.000 0.457 279 V N 0.928 120.876 119.914 0.057 0.000 2.332 279 V HA -0.324 3.796 4.120 0.001 0.000 0.248 279 V C 2.322 178.446 176.094 0.050 0.000 1.055 279 V CA 1.846 64.175 62.300 0.048 0.000 1.038 279 V CB -0.970 30.870 31.823 0.029 0.000 0.651 279 V HN 0.447 nan 8.190 nan 0.000 0.450 280 A N 0.244 123.087 122.820 0.039 0.000 1.865 280 A HA -0.195 4.125 4.320 0.001 0.000 0.217 280 A C 2.487 180.124 177.584 0.088 0.000 1.191 280 A CA 2.535 54.604 52.037 0.053 0.000 0.623 280 A CB -1.046 17.968 19.000 0.023 0.000 0.826 280 A HN 0.604 nan 8.150 nan 0.000 0.444 281 A N -0.649 122.204 122.820 0.056 0.000 1.859 281 A HA -0.246 4.074 4.320 0.001 0.000 0.217 281 A C 2.317 179.996 177.584 0.158 0.000 1.198 281 A CA 2.245 54.331 52.037 0.081 0.000 0.629 281 A CB -0.718 18.301 19.000 0.031 0.000 0.830 281 A HN 0.551 nan 8.150 nan 0.000 0.446 282 M N -1.028 118.643 119.600 0.118 0.000 2.110 282 M HA -0.234 4.246 4.480 0.001 0.000 0.257 282 M C 2.231 178.571 176.300 0.066 0.000 1.071 282 M CA 2.054 57.388 55.300 0.056 0.000 1.096 282 M CB -0.610 31.983 32.600 -0.012 0.000 1.300 282 M HN 0.518 nan 8.290 nan 0.000 0.411 283 N N 0.158 118.902 118.700 0.073 0.000 2.094 283 N HA -0.194 4.547 4.740 0.001 0.000 0.191 283 N C 1.543 177.118 175.510 0.109 0.000 1.023 283 N CA 1.474 54.567 53.050 0.072 0.000 0.857 283 N CB -0.362 38.166 38.487 0.069 0.000 1.013 283 N HN 0.353 nan 8.380 nan 0.000 0.426 284 F N 1.729 121.688 119.950 0.014 0.000 2.134 284 F HA -0.135 4.393 4.527 0.001 0.000 0.299 284 F C 2.631 178.446 175.800 0.026 0.000 1.097 284 F CA 1.572 59.584 58.000 0.019 0.000 1.264 284 F CB -0.261 38.748 39.000 0.014 0.000 1.001 284 F HN -0.033 nan 8.300 nan 0.000 0.479 285 R N 0.730 121.326 120.500 0.160 0.000 2.092 285 R HA -0.089 4.251 4.340 0.001 0.000 0.231 285 R C 2.322 178.600 176.300 -0.036 0.000 1.119 285 R CA 1.376 57.498 56.100 0.037 0.000 0.970 285 R CB -0.749 29.627 30.300 0.127 0.000 0.864 285 R HN 0.355 nan 8.270 nan 0.000 0.440 286 A N 1.324 124.143 122.820 -0.002 0.000 1.851 286 A HA -0.218 4.102 4.320 0.001 0.000 0.216 286 A C 2.072 179.696 177.584 0.066 0.000 1.195 286 A CA 1.912 53.979 52.037 0.050 0.000 0.622 286 A CB -0.598 18.413 19.000 0.018 0.000 0.831 286 A HN 0.413 nan 8.150 nan 0.000 0.444 287 K N -0.436 119.942 120.400 -0.036 0.000 2.044 287 K HA -0.154 4.166 4.320 0.001 0.000 0.210 287 K C 2.185 178.694 176.600 -0.152 0.000 1.049 287 K CA 1.605 57.842 56.287 -0.083 0.000 0.927 287 K CB -0.256 32.159 32.500 -0.141 0.000 0.713 287 K HN 0.478 nan 8.250 nan 0.000 0.443 288 S N -0.302 115.226 115.700 -0.286 0.000 2.653 288 S HA -0.007 4.463 4.470 0.001 0.000 0.233 288 S C 1.260 175.774 174.600 -0.142 0.000 0.970 288 S CA 0.656 58.664 58.200 -0.319 0.000 0.947 288 S CB 0.007 62.858 63.200 -0.582 0.000 0.771 288 S HN 0.223 nan 8.310 nan 0.000 0.538 289 M N -0.878 118.684 119.600 -0.062 0.000 2.268 289 M HA 0.297 4.778 4.480 0.001 0.000 0.355 289 M C 1.127 177.368 176.300 -0.098 0.000 0.938 289 M CA 0.522 55.817 55.300 -0.009 0.000 1.025 289 M CB 1.478 34.155 32.600 0.129 0.000 1.773 289 M HN 0.412 nan 8.290 nan 0.000 0.613 290 G N 0.249 108.964 108.800 -0.142 0.000 2.205 290 G HA2 -0.206 3.754 3.960 0.001 0.000 0.180 290 G HA3 -0.206 3.754 3.960 0.001 0.000 0.180 290 G C -0.500 174.198 174.900 -0.337 0.000 1.004 290 G CA -0.639 44.299 45.100 -0.270 0.000 0.670 290 G HN 0.384 nan 8.290 nan 0.000 0.496 291 Y N 1.939 122.210 120.300 -0.049 0.000 2.594 291 Y HA 0.448 4.999 4.550 0.001 0.000 0.342 291 Y C 1.140 177.021 175.900 -0.032 0.000 1.010 291 Y CA -0.511 57.569 58.100 -0.033 0.000 1.270 291 Y CB 1.061 39.502 38.460 -0.032 0.000 1.125 291 Y HN 0.113 nan 8.280 nan 0.000 0.513 292 D N 2.611 123.052 120.400 0.069 0.000 2.144 292 D HA -0.061 4.579 4.640 0.001 0.000 0.207 292 D C 1.798 178.141 176.300 0.072 0.000 0.970 292 D CA 1.649 55.678 54.000 0.050 0.000 0.853 292 D CB 0.405 41.218 40.800 0.021 0.000 1.007 292 D HN 0.669 nan 8.370 nan 0.000 0.469 293 A N -0.961 121.913 122.820 0.091 0.000 2.079 293 A HA -0.313 4.008 4.320 0.001 0.000 0.230 293 A C 1.979 179.630 177.584 0.111 0.000 0.537 293 A CA 2.519 54.612 52.037 0.093 0.000 1.134 293 A CB -2.313 16.723 19.000 0.060 0.000 1.423 293 A HN 0.386 nan 8.150 nan 0.000 0.706 294 T N 0.236 114.845 114.554 0.090 0.000 2.737 294 T HA -0.072 4.279 4.350 0.001 0.000 0.265 294 T C 1.735 176.527 174.700 0.154 0.000 1.038 294 T CA 1.607 63.781 62.100 0.123 0.000 1.144 294 T CB -0.266 68.652 68.868 0.083 0.000 0.866 294 T HN 0.703 nan 8.240 nan 0.000 0.434 295 K N 0.660 121.117 120.400 0.096 0.000 2.211 295 K HA -0.031 4.290 4.320 0.001 0.000 0.203 295 K C 2.400 179.045 176.600 0.075 0.000 1.050 295 K CA 1.233 57.562 56.287 0.071 0.000 0.945 295 K CB -0.208 32.312 32.500 0.034 0.000 0.732 295 K HN 0.274 nan 8.250 nan 0.000 0.451 296 T N 0.706 115.321 114.554 0.102 0.000 2.937 296 T HA -0.052 4.298 4.350 0.001 0.000 0.260 296 T C 1.384 176.164 174.700 0.133 0.000 1.051 296 T CA 0.531 62.688 62.100 0.095 0.000 1.141 296 T CB -0.173 68.754 68.868 0.098 0.000 0.879 296 T HN 0.240 nan 8.240 nan 0.000 0.459 297 F N 1.994 121.961 119.950 0.029 0.000 2.146 297 F HA -0.012 4.516 4.527 0.001 0.000 0.298 297 F C 2.245 178.066 175.800 0.034 0.000 1.096 297 F CA 1.224 59.243 58.000 0.032 0.000 1.275 297 F CB -0.043 38.973 39.000 0.027 0.000 1.008 297 F HN 0.099 nan 8.300 nan 0.000 0.480 298 E N 0.561 120.744 120.200 -0.028 0.000 2.023 298 E HA -0.263 4.087 4.350 0.001 0.000 0.196 298 E C 2.239 178.769 176.600 -0.117 0.000 1.003 298 E CA 1.529 57.851 56.400 -0.130 0.000 0.809 298 E CB -0.232 29.480 29.700 0.019 0.000 0.755 298 E HN 0.341 nan 8.360 nan 0.000 0.449 299 K N 0.570 120.948 120.400 -0.037 0.000 2.044 299 K HA -0.210 4.111 4.320 0.001 0.000 0.210 299 K C 1.878 178.476 176.600 -0.003 0.000 1.049 299 K CA 1.663 57.940 56.287 -0.016 0.000 0.927 299 K CB -0.160 32.336 32.500 -0.008 0.000 0.713 299 K HN 0.135 nan 8.250 nan 0.000 0.443 300 N N 0.258 118.946 118.700 -0.019 0.000 2.120 300 N HA -0.175 4.566 4.740 0.001 0.000 0.188 300 N C 1.684 177.160 175.510 -0.057 0.000 1.024 300 N CA 0.626 53.683 53.050 0.011 0.000 0.852 300 N CB -0.026 38.477 38.487 0.025 0.000 1.003 300 N HN 0.035 nan 8.380 nan 0.000 0.424 301 L N 1.702 122.776 121.223 -0.248 0.000 2.027 301 L HA -0.084 4.257 4.340 0.001 0.000 0.206 301 L C 1.704 178.493 176.870 -0.134 0.000 1.074 301 L CA 1.681 56.346 54.840 -0.291 0.000 0.745 301 L CB -1.143 40.573 42.059 -0.570 0.000 0.898 301 L HN 0.084 nan 8.230 nan 0.000 0.433 302 N N -1.393 117.251 118.700 -0.094 0.000 2.069 302 N HA -0.272 4.468 4.740 0.001 0.000 0.191 302 N C 2.140 177.678 175.510 0.046 0.000 1.031 302 N CA 1.582 54.615 53.050 -0.028 0.000 0.852 302 N CB -0.271 38.209 38.487 -0.013 0.000 1.018 302 N HN 0.575 nan 8.380 nan 0.000 0.423 303 H N -0.249 118.818 119.070 -0.006 0.000 2.387 303 H HA -0.085 4.472 4.556 0.001 0.000 0.299 303 H C 2.183 177.579 175.328 0.113 0.000 1.090 303 H CA 1.095 57.194 56.048 0.084 0.000 1.332 303 H CB -0.083 29.708 29.762 0.050 0.000 1.386 303 H HN 0.254 nan 8.280 nan 0.000 0.516 304 L N 0.529 121.719 121.223 -0.055 0.000 2.056 304 L HA -0.143 4.197 4.340 0.001 0.000 0.207 304 L C 2.478 179.306 176.870 -0.070 0.000 1.078 304 L CA 0.934 55.712 54.840 -0.104 0.000 0.749 304 L CB -0.248 41.767 42.059 -0.074 0.000 0.901 304 L HN 0.266 nan 8.230 nan 0.000 0.433 305 I N -0.333 120.201 120.570 -0.060 0.000 2.090 305 I HA -0.315 3.855 4.170 0.001 0.000 0.236 305 I C 2.351 178.420 176.117 -0.081 0.000 1.064 305 I CA 1.580 62.844 61.300 -0.060 0.000 1.324 305 I CB -0.363 37.603 38.000 -0.057 0.000 1.044 305 I HN 0.293 nan 8.210 nan 0.000 0.399 306 E N 0.467 120.600 120.200 -0.112 0.000 2.448 306 E HA -0.220 4.130 4.350 0.001 0.000 0.203 306 E C 0.028 176.368 176.600 -0.435 0.000 1.046 306 E CA 1.237 57.489 56.400 -0.246 0.000 0.871 306 E CB -0.237 29.307 29.700 -0.259 0.000 0.790 306 E HN 0.548 nan 8.360 nan 0.000 0.545 307 H N -1.109 117.895 119.070 -0.109 0.000 2.448 307 H HA 0.308 4.864 4.556 0.001 0.000 0.237 307 H C -0.397 174.874 175.328 -0.096 0.000 1.391 307 H CA -0.381 55.596 56.048 -0.118 0.000 1.477 307 H CB 0.537 30.173 29.762 -0.210 0.000 1.520 307 H HN -0.011 nan 8.280 nan 0.000 0.502 308 N N 1.158 119.864 118.700 0.009 0.000 2.145 308 N HA 0.058 4.798 4.740 0.001 0.000 0.219 308 N C -0.515 174.997 175.510 0.003 0.000 1.266 308 N CA 0.111 53.160 53.050 -0.000 0.000 0.902 308 N CB 0.769 39.246 38.487 -0.017 0.000 1.078 308 N HN 0.553 nan 8.380 nan 0.000 0.513 309 E N 0.000 120.204 120.200 0.006 0.000 2.725 309 E HA 0.000 4.350 4.350 0.001 0.000 0.291 309 E CA 0.000 56.403 56.400 0.005 0.000 0.976 309 E CB 0.000 29.706 29.700 0.011 0.000 0.812 309 E HN 0.000 nan 8.360 nan 0.000 0.440