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 1kkl_1_B DATA FIRST_RESID 135 DATA SEQUENCE ERRSMHGVLV DIYGLGVLIT GDSGVGKSET ALELVQRGHR LIADDRVDVY DATA SEQUENCE QQDEQTIVGA APPILSHLLE IRGLGIIDVM NLFGAGAVRE DTTISLIVHL DATA SEQUENCE ENWTPXXXXX XXXXGEQTQL IFDVPVPKIT VPVKVGRNLA IIIEVAAMNF DATA SEQUENCE RAKSMGYDAT KTFEKNLNHL IEHNE 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 0.000 176.823 176.600 0.371 0.000 1.382 135 E CA 0.000 56.502 56.400 0.169 0.000 0.976 135 E CB 0.000 29.806 29.700 0.176 0.000 0.812 136 R N 0.179 120.831 120.500 0.254 0.000 2.404 136 R HA 0.900 5.241 4.340 0.002 0.000 0.291 136 R C 0.505 176.868 176.300 0.106 0.000 1.025 136 R CA -0.340 55.905 56.100 0.242 0.000 0.991 136 R CB 1.580 31.970 30.300 0.150 0.000 1.053 136 R HN 0.806 nan 8.270 nan 0.000 0.479 137 R N 0.993 121.447 120.500 -0.076 0.000 2.534 137 R HA 0.373 4.714 4.340 0.002 0.000 0.301 137 R C -0.616 175.591 176.300 -0.155 0.000 0.961 137 R CA -0.772 55.182 56.100 -0.244 0.000 0.871 137 R CB 1.573 31.450 30.300 -0.704 0.000 1.170 137 R HN 0.697 nan 8.270 nan 0.000 0.446 138 S N 2.540 118.186 115.700 -0.091 0.000 2.499 138 S HA 0.647 5.119 4.470 0.002 0.000 0.279 138 S C -0.095 174.475 174.600 -0.050 0.000 1.219 138 S CA -0.339 57.832 58.200 -0.048 0.000 1.062 138 S CB 0.551 63.742 63.200 -0.014 0.000 0.978 138 S HN 0.657 nan 8.310 nan 0.000 0.489 139 M N 2.202 121.781 119.600 -0.034 0.000 2.598 139 M HA 0.338 4.820 4.480 0.002 0.000 0.317 139 M C -0.730 175.596 176.300 0.042 0.000 1.179 139 M CA -0.743 54.550 55.300 -0.011 0.000 0.936 139 M CB 1.675 34.249 32.600 -0.044 0.000 1.713 139 M HN 0.700 nan 8.290 nan 0.000 0.460 140 H N 0.521 119.576 119.070 -0.024 0.000 2.594 140 H HA 0.693 5.250 4.556 0.002 0.000 0.304 140 H C -0.333 174.993 175.328 -0.003 0.000 1.068 140 H CA 0.731 56.773 56.048 -0.011 0.000 1.308 140 H CB 0.540 30.300 29.762 -0.004 0.000 1.409 140 H HN 0.772 nan 8.280 nan 0.000 0.460 141 G N 2.205 110.722 108.800 -0.471 0.000 2.323 141 G HA2 0.312 4.273 3.960 0.002 0.000 0.291 141 G HA3 0.312 4.273 3.960 0.002 0.000 0.291 141 G C -1.962 172.796 174.900 -0.236 0.000 1.278 141 G CA -0.227 44.662 45.100 -0.351 0.000 0.860 141 G HN 0.590 nan 8.290 nan 0.000 0.504 142 V N 0.624 120.445 119.914 -0.156 0.000 2.577 142 V HA 0.617 4.738 4.120 0.002 0.000 0.303 142 V C -0.312 175.729 176.094 -0.089 0.000 1.042 142 V CA -0.595 61.640 62.300 -0.109 0.000 0.872 142 V CB 1.648 33.412 31.823 -0.098 0.000 0.998 142 V HN 0.722 nan 8.190 nan 0.000 0.423 143 L N 6.396 127.576 121.223 -0.071 0.000 2.280 143 L HA 0.746 5.087 4.340 0.002 0.000 0.287 143 L C -0.550 176.281 176.870 -0.065 0.000 1.023 143 L CA -0.489 54.310 54.840 -0.069 0.000 0.819 143 L CB 1.464 43.489 42.059 -0.056 0.000 1.212 143 L HN 0.669 nan 8.230 nan 0.000 0.420 144 V N 0.450 120.313 119.914 -0.084 0.000 2.864 144 V HA 0.544 4.665 4.120 0.002 0.000 0.314 144 V C -0.795 175.239 176.094 -0.100 0.000 1.073 144 V CA -0.894 61.355 62.300 -0.086 0.000 0.956 144 V CB 2.047 33.805 31.823 -0.108 0.000 1.023 144 V HN 0.639 nan 8.190 nan 0.000 0.435 145 D N 2.832 123.187 120.400 -0.076 0.000 2.396 145 D HA 0.463 5.104 4.640 0.002 0.000 0.225 145 D C -0.561 175.677 176.300 -0.103 0.000 1.121 145 D CA -0.161 53.799 54.000 -0.067 0.000 0.853 145 D CB 0.603 41.389 40.800 -0.024 0.000 1.043 145 D HN 0.631 nan 8.370 nan 0.000 0.500 146 I N 4.670 125.126 120.570 -0.191 0.000 2.355 146 I HA 0.187 4.358 4.170 0.002 0.000 0.288 146 I C -0.084 175.945 176.117 -0.146 0.000 0.999 146 I CA -0.876 60.172 61.300 -0.421 0.000 1.163 146 I CB 0.804 38.453 38.000 -0.585 0.000 1.316 146 I HN 0.448 nan 8.210 nan 0.000 0.454 147 Y N 5.052 125.388 120.300 0.060 0.000 3.491 147 Y HA -0.307 4.244 4.550 0.002 0.000 0.215 147 Y C 1.621 177.544 175.900 0.039 0.000 1.219 147 Y CA 0.562 58.705 58.100 0.070 0.000 1.485 147 Y CB -1.454 37.037 38.460 0.050 0.000 1.450 147 Y HN 1.005 nan 8.280 nan 0.000 0.603 148 G N -0.740 108.142 108.800 0.136 0.000 2.234 148 G HA2 -0.336 3.626 3.960 0.002 0.000 0.260 148 G HA3 -0.336 3.626 3.960 0.002 0.000 0.260 148 G C 0.042 174.971 174.900 0.047 0.000 0.987 148 G CA 0.219 45.371 45.100 0.087 0.000 0.625 148 G HN 0.390 nan 8.290 nan 0.000 0.532 149 L N 1.494 122.733 121.223 0.027 0.000 2.289 149 L HA 0.614 4.955 4.340 0.002 0.000 0.285 149 L C 1.244 178.054 176.870 -0.100 0.000 1.049 149 L CA -0.364 54.449 54.840 -0.046 0.000 0.804 149 L CB 1.593 43.596 42.059 -0.093 0.000 1.195 149 L HN 0.175 nan 8.230 nan 0.000 0.428 150 G N 3.289 112.024 108.800 -0.107 0.000 2.360 150 G HA2 0.414 4.375 3.960 0.002 0.000 0.279 150 G HA3 0.414 4.375 3.960 0.002 0.000 0.279 150 G C -0.527 174.277 174.900 -0.160 0.000 1.189 150 G CA -0.182 44.852 45.100 -0.111 0.000 0.941 150 G HN 0.329 nan 8.290 nan 0.000 0.445 151 V N 4.433 124.255 119.914 -0.153 0.000 2.407 151 V HA 0.280 4.401 4.120 0.002 0.000 0.291 151 V C -0.223 175.796 176.094 -0.125 0.000 1.018 151 V CA -0.872 61.328 62.300 -0.166 0.000 0.842 151 V CB 1.411 33.126 31.823 -0.181 0.000 0.996 151 V HN 0.665 nan 8.190 nan 0.000 0.426 152 L N 7.001 128.159 121.223 -0.108 0.000 2.260 152 L HA 0.609 4.950 4.340 0.002 0.000 0.289 152 L C -0.514 176.314 176.870 -0.070 0.000 1.057 152 L CA 0.214 55.004 54.840 -0.084 0.000 0.811 152 L CB 0.877 42.894 42.059 -0.070 0.000 1.184 152 L HN 0.516 nan 8.230 nan 0.000 0.429 153 I N 4.929 125.453 120.570 -0.077 0.000 2.304 153 I HA 0.414 4.585 4.170 0.002 0.000 0.291 153 I C 0.712 176.791 176.117 -0.063 0.000 1.018 153 I CA 0.083 61.342 61.300 -0.069 0.000 1.260 153 I CB 1.240 39.188 38.000 -0.085 0.000 1.390 153 I HN 0.743 nan 8.210 nan 0.000 0.475 154 T N 2.030 116.581 114.554 -0.005 0.000 2.938 154 T HA 0.992 5.343 4.350 0.002 0.000 0.285 154 T C 0.017 174.739 174.700 0.035 0.000 1.028 154 T CA -0.684 61.450 62.100 0.057 0.000 1.005 154 T CB 1.895 70.876 68.868 0.188 0.000 1.157 154 T HN 1.101 nan 8.240 nan 0.000 0.550 155 G N 0.468 109.340 108.800 0.120 0.000 2.326 155 G HA2 0.317 4.279 3.960 0.002 0.000 0.478 155 G HA3 0.317 4.279 3.960 0.002 0.000 0.478 155 G C -1.500 173.470 174.900 0.117 0.000 1.551 155 G CA -1.088 44.009 45.100 -0.005 0.000 0.946 155 G HN 0.864 nan 8.290 nan 0.000 0.671 156 D N 0.438 120.905 120.400 0.111 0.000 2.601 156 D HA 0.312 4.954 4.640 0.002 0.000 0.229 156 D C 1.199 177.564 176.300 0.109 0.000 1.140 156 D CA 1.216 55.278 54.000 0.104 0.000 0.862 156 D CB 0.918 41.755 40.800 0.062 0.000 1.192 156 D HN 0.574 nan 8.370 nan 0.000 0.480 157 S N 0.928 116.694 115.700 0.111 0.000 2.552 157 S HA 0.350 4.822 4.470 0.002 0.000 0.289 157 S C 1.371 176.007 174.600 0.061 0.000 1.304 157 S CA 0.609 58.882 58.200 0.120 0.000 1.063 157 S CB 0.158 63.380 63.200 0.037 0.000 0.848 157 S HN 0.749 nan 8.310 nan 0.000 0.499 158 G N 2.787 111.621 108.800 0.056 0.000 2.218 158 G HA2 -0.242 3.719 3.960 0.002 0.000 0.216 158 G HA3 -0.242 3.719 3.960 0.002 0.000 0.216 158 G C 0.766 175.679 174.900 0.022 0.000 0.994 158 G CA 0.193 45.312 45.100 0.032 0.000 0.637 158 G HN 1.114 nan 8.290 nan 0.000 0.505 159 V N 1.087 121.013 119.914 0.020 0.000 2.970 159 V HA 0.419 4.541 4.120 0.002 0.000 0.260 159 V C 1.953 178.042 176.094 -0.008 0.000 1.100 159 V CA 2.915 65.215 62.300 -0.000 0.000 1.122 159 V CB -0.305 31.504 31.823 -0.023 0.000 0.721 159 V HN 2.283 nan 8.190 nan 0.000 0.483 160 G N 0.084 108.884 108.800 -0.001 0.000 2.164 160 G HA2 -0.232 3.729 3.960 0.002 0.000 0.212 160 G HA3 -0.232 3.729 3.960 0.002 0.000 0.212 160 G C 0.557 175.443 174.900 -0.023 0.000 1.031 160 G CA 0.460 45.555 45.100 -0.008 0.000 0.730 160 G HN 0.472 nan 8.290 nan 0.000 0.501 161 K N 0.158 120.540 120.400 -0.030 0.000 2.032 161 K HA -0.075 4.246 4.320 0.002 0.000 0.209 161 K C 2.656 179.227 176.600 -0.048 0.000 1.048 161 K CA 1.733 57.987 56.287 -0.055 0.000 0.927 161 K CB -0.245 32.203 32.500 -0.087 0.000 0.712 161 K HN 0.335 nan 8.250 nan 0.000 0.441 162 S N 1.185 116.866 115.700 -0.032 0.000 2.356 162 S HA -0.147 4.325 4.470 0.002 0.000 0.223 162 S C 1.838 176.427 174.600 -0.017 0.000 1.032 162 S CA 1.465 59.652 58.200 -0.021 0.000 1.005 162 S CB -0.179 63.019 63.200 -0.002 0.000 0.867 162 S HN 0.273 nan 8.310 nan 0.000 0.449 163 E N 0.892 121.085 120.200 -0.012 0.000 2.051 163 E HA -0.083 4.268 4.350 0.002 0.000 0.192 163 E C 2.308 178.893 176.600 -0.025 0.000 0.991 163 E CA 1.512 57.906 56.400 -0.011 0.000 0.799 163 E CB -0.749 28.947 29.700 -0.006 0.000 0.748 163 E HN 0.372 nan 8.360 nan 0.000 0.449 164 T N 0.422 114.956 114.554 -0.033 0.000 2.746 164 T HA -0.172 4.179 4.350 0.002 0.000 0.267 164 T C 1.912 176.580 174.700 -0.053 0.000 1.039 164 T CA 1.379 63.454 62.100 -0.042 0.000 1.142 164 T CB -0.405 68.435 68.868 -0.048 0.000 0.866 164 T HN 0.299 nan 8.240 nan 0.000 0.444 165 A N 1.274 124.061 122.820 -0.055 0.000 1.933 165 A HA -0.035 4.287 4.320 0.002 0.000 0.218 165 A C 2.228 179.767 177.584 -0.074 0.000 1.175 165 A CA 1.283 53.282 52.037 -0.064 0.000 0.628 165 A CB -0.798 18.169 19.000 -0.056 0.000 0.814 165 A HN 0.412 nan 8.150 nan 0.000 0.444 166 L N 0.123 121.310 121.223 -0.060 0.000 2.042 166 L HA -0.161 4.180 4.340 0.002 0.000 0.210 166 L C 2.227 179.016 176.870 -0.135 0.000 1.076 166 L CA 2.703 57.496 54.840 -0.077 0.000 0.749 166 L CB -0.616 41.434 42.059 -0.015 0.000 0.893 166 L HN 0.603 nan 8.230 nan 0.000 0.432 167 E N -0.935 119.212 120.200 -0.089 0.000 2.204 167 E HA -0.184 4.167 4.350 0.002 0.000 0.194 167 E C 2.192 178.734 176.600 -0.096 0.000 0.989 167 E CA 0.843 57.190 56.400 -0.089 0.000 0.824 167 E CB -0.091 29.579 29.700 -0.050 0.000 0.756 167 E HN 0.605 nan 8.360 nan 0.000 0.477 168 L N 0.345 121.523 121.223 -0.074 0.000 2.109 168 L HA -0.106 4.236 4.340 0.002 0.000 0.207 168 L C 2.676 179.509 176.870 -0.061 0.000 1.086 168 L CA 0.874 55.716 54.840 0.004 0.000 0.760 168 L CB -0.383 41.667 42.059 -0.015 0.000 0.910 168 L HN 0.205 nan 8.230 nan 0.000 0.437 169 V N -2.311 117.490 119.914 -0.188 0.000 2.548 169 V HA -0.228 3.894 4.120 0.002 0.000 0.249 169 V C 2.119 177.949 176.094 -0.441 0.000 1.055 169 V CA 1.335 63.454 62.300 -0.301 0.000 1.065 169 V CB -0.440 31.158 31.823 -0.375 0.000 0.681 169 V HN 0.485 nan 8.190 nan 0.000 0.462 170 Q N 0.300 119.818 119.800 -0.470 0.000 2.167 170 Q HA -0.087 4.254 4.340 0.002 0.000 0.202 170 Q C 2.277 178.124 176.000 -0.255 0.000 0.970 170 Q CA 1.661 57.221 55.803 -0.404 0.000 0.855 170 Q CB -0.149 28.423 28.738 -0.277 0.000 0.911 170 Q HN 0.665 nan 8.270 nan 0.000 0.438 171 R N -0.571 119.785 120.500 -0.240 0.000 2.323 171 R HA 0.037 4.378 4.340 0.002 0.000 0.198 171 R C 0.845 176.872 176.300 -0.456 0.000 0.988 171 R CA 0.607 56.553 56.100 -0.256 0.000 1.041 171 R CB 0.292 30.490 30.300 -0.169 0.000 0.926 171 R HN 0.329 nan 8.270 nan 0.000 0.476 172 G N 0.906 109.438 108.800 -0.446 0.000 2.135 172 G HA2 -0.182 3.780 3.960 0.002 0.000 0.183 172 G HA3 -0.182 3.780 3.960 0.002 0.000 0.183 172 G C -0.231 174.348 174.900 -0.536 0.000 1.004 172 G CA -0.525 44.309 45.100 -0.443 0.000 0.677 172 G HN 0.344 nan 8.290 nan 0.000 0.512 173 H N -0.454 118.498 119.070 -0.197 0.000 2.615 173 H HA 0.674 5.231 4.556 0.002 0.000 0.346 173 H C 0.469 175.706 175.328 -0.152 0.000 1.200 173 H CA -0.432 55.498 56.048 -0.196 0.000 1.264 173 H CB 1.037 30.654 29.762 -0.242 0.000 1.699 173 H HN 0.197 nan 8.280 nan 0.000 0.567 174 R N 0.790 121.301 120.500 0.019 0.000 2.346 174 R HA 0.235 4.576 4.340 0.002 0.000 0.311 174 R C -0.597 175.687 176.300 -0.026 0.000 0.983 174 R CA -0.875 55.214 56.100 -0.020 0.000 0.880 174 R CB 1.001 31.295 30.300 -0.011 0.000 1.100 174 R HN 0.220 nan 8.270 nan 0.000 0.453 175 L N 4.311 125.516 121.223 -0.030 0.000 2.281 175 L HA 0.270 4.612 4.340 0.002 0.000 0.285 175 L C -0.114 176.760 176.870 0.008 0.000 1.074 175 L CA 0.428 55.257 54.840 -0.019 0.000 0.817 175 L CB 0.709 42.761 42.059 -0.011 0.000 1.168 175 L HN 0.709 nan 8.230 nan 0.000 0.434 176 I N 4.333 124.904 120.570 0.002 0.000 2.681 176 I HA 0.450 4.621 4.170 0.002 0.000 0.247 176 I C 0.611 176.746 176.117 0.030 0.000 1.091 176 I CA 1.039 62.351 61.300 0.020 0.000 1.442 176 I CB -0.237 37.763 38.000 -0.000 0.000 1.219 176 I HN 0.737 nan 8.210 nan 0.000 0.451 177 A N -0.113 122.710 122.820 0.005 0.000 2.427 177 A HA 0.600 4.921 4.320 0.002 0.000 0.298 177 A C -1.647 175.928 177.584 -0.015 0.000 1.036 177 A CA -0.442 51.598 52.037 0.005 0.000 0.701 177 A CB 1.085 20.085 19.000 -0.000 0.000 1.250 177 A HN 0.117 nan 8.150 nan 0.000 0.412 178 D N 1.796 122.193 120.400 -0.005 0.000 2.308 178 D HA 0.501 5.142 4.640 0.002 0.000 0.242 178 D C 0.578 176.865 176.300 -0.023 0.000 1.059 178 D CA 0.737 54.724 54.000 -0.021 0.000 0.830 178 D CB 1.214 42.013 40.800 -0.001 0.000 1.161 178 D HN 0.556 nan 8.370 nan 0.000 0.494 179 D N 2.137 122.496 120.400 -0.069 0.000 3.507 179 D HA -0.238 4.403 4.640 0.002 0.000 0.208 179 D C -0.152 176.143 176.300 -0.008 0.000 1.223 179 D CA 1.260 55.228 54.000 -0.055 0.000 2.248 179 D CB -0.528 40.300 40.800 0.046 0.000 1.247 179 D HN 0.580 nan 8.370 nan 0.000 0.475 180 R N 0.758 121.269 120.500 0.018 0.000 2.288 180 R HA 0.560 4.902 4.340 0.002 0.000 0.326 180 R C -1.128 175.174 176.300 0.002 0.000 0.959 180 R CA -0.499 55.619 56.100 0.030 0.000 0.834 180 R CB 1.274 31.598 30.300 0.040 0.000 1.157 180 R HN -0.039 nan 8.270 nan 0.000 0.470 181 V N 4.549 124.456 119.914 -0.011 0.000 2.334 181 V HA 0.190 4.311 4.120 0.002 0.000 0.281 181 V C -0.569 175.518 176.094 -0.013 0.000 1.016 181 V CA -0.848 61.441 62.300 -0.018 0.000 0.832 181 V CB 1.386 33.185 31.823 -0.041 0.000 0.999 181 V HN 0.731 nan 8.190 nan 0.000 0.439 182 D N 4.244 124.650 120.400 0.010 0.000 2.336 182 D HA 0.349 4.991 4.640 0.002 0.000 0.249 182 D C 0.100 176.429 176.300 0.048 0.000 1.213 182 D CA 0.254 54.272 54.000 0.029 0.000 0.870 182 D CB 1.714 42.550 40.800 0.060 0.000 1.076 182 D HN 0.495 nan 8.370 nan 0.000 0.483 183 V N 1.030 120.953 119.914 0.014 0.000 2.850 183 V HA 0.837 4.959 4.120 0.002 0.000 0.315 183 V C -0.893 175.329 176.094 0.212 0.000 1.064 183 V CA -0.864 61.448 62.300 0.019 0.000 0.979 183 V CB 1.543 33.328 31.823 -0.065 0.000 1.039 183 V HN 0.426 nan 8.190 nan 0.000 0.452 184 Y N 0.116 120.558 120.300 0.237 0.000 2.482 184 Y HA 0.649 5.199 4.550 -0.001 0.000 0.334 184 Y C -0.614 175.453 175.900 0.279 0.000 1.091 184 Y CA -1.174 57.166 58.100 0.400 0.000 1.027 184 Y CB 1.312 39.899 38.460 0.211 0.000 1.306 184 Y HN 0.895 nan 8.280 nan 0.000 0.446 185 Q N 2.638 122.640 119.800 0.336 0.000 2.394 185 Q HA 0.223 4.565 4.340 0.002 0.000 0.248 185 Q C -0.123 175.979 176.000 0.169 0.000 0.992 185 Q CA 0.296 56.147 55.803 0.080 0.000 0.888 185 Q CB 1.444 30.052 28.738 -0.217 0.000 1.257 185 Q HN 1.016 nan 8.270 nan 0.000 0.462 186 Q N 1.460 121.312 119.800 0.087 0.000 2.129 186 Q HA 0.109 4.450 4.340 0.002 0.000 0.164 186 Q C -0.522 175.511 176.000 0.055 0.000 0.573 186 Q CA -0.132 55.751 55.803 0.133 0.000 0.812 186 Q CB 0.778 29.605 28.738 0.149 0.000 1.106 186 Q HN 0.676 nan 8.270 nan 0.000 0.405 187 D N 0.410 120.830 120.400 0.034 0.000 2.478 187 D HA 0.192 4.834 4.640 0.002 0.000 0.274 187 D C 0.575 176.880 176.300 0.009 0.000 1.234 187 D CA 0.784 54.797 54.000 0.020 0.000 1.069 187 D CB 0.534 41.346 40.800 0.021 0.000 1.113 187 D HN 0.421 nan 8.370 nan 0.000 0.571 188 E N -0.695 119.510 120.200 0.007 0.000 2.427 188 E HA -0.084 4.267 4.350 0.002 0.000 0.196 188 E C 1.154 177.760 176.600 0.011 0.000 1.028 188 E CA 0.977 57.380 56.400 0.004 0.000 0.864 188 E CB -0.732 28.970 29.700 0.004 0.000 0.813 188 E HN 0.534 nan 8.360 nan 0.000 0.514 189 Q N -1.628 118.182 119.800 0.015 0.000 2.057 189 Q HA 0.246 4.587 4.340 0.002 0.000 0.216 189 Q C -0.273 175.739 176.000 0.020 0.000 0.788 189 Q CA -0.190 55.626 55.803 0.021 0.000 1.053 189 Q CB 0.578 29.330 28.738 0.024 0.000 1.210 189 Q HN 0.113 nan 8.270 nan 0.000 0.455 190 T N 1.637 116.199 114.554 0.013 0.000 2.824 190 T HA 0.561 4.913 4.350 0.002 0.000 0.282 190 T C -0.936 173.751 174.700 -0.022 0.000 0.993 190 T CA -0.409 61.691 62.100 -0.001 0.000 0.967 190 T CB 1.424 70.293 68.868 0.002 0.000 0.960 190 T HN 0.157 nan 8.240 nan 0.000 0.441 191 I N 3.278 123.817 120.570 -0.050 0.000 2.509 191 I HA 0.551 4.722 4.170 0.002 0.000 0.293 191 I C -0.482 175.514 176.117 -0.202 0.000 1.020 191 I CA -0.901 60.343 61.300 -0.094 0.000 1.088 191 I CB 2.062 40.044 38.000 -0.029 0.000 1.267 191 I HN 0.336 nan 8.210 nan 0.000 0.430 192 V N 4.410 124.065 119.914 -0.432 0.000 2.604 192 V HA 0.838 4.960 4.120 0.002 0.000 0.305 192 V C 0.347 176.211 176.094 -0.383 0.000 1.043 192 V CA -0.500 61.512 62.300 -0.479 0.000 0.888 192 V CB 2.029 33.403 31.823 -0.748 0.000 0.995 192 V HN 0.925 nan 8.190 nan 0.000 0.429 193 G N 1.950 110.645 108.800 -0.174 0.000 2.537 193 G HA2 0.937 4.899 3.960 0.002 0.000 0.308 193 G HA3 0.937 4.899 3.960 0.002 0.000 0.308 193 G C -0.891 174.002 174.900 -0.011 0.000 1.237 193 G CA -0.113 44.941 45.100 -0.076 0.000 0.968 193 G HN 1.260 nan 8.290 nan 0.000 0.481 194 A N -0.894 121.941 122.820 0.025 0.000 2.564 194 A HA 0.916 5.238 4.320 0.002 0.000 0.291 194 A C -0.772 176.834 177.584 0.036 0.000 1.102 194 A CA -0.022 52.041 52.037 0.044 0.000 0.660 194 A CB 0.822 19.872 19.000 0.083 0.000 1.283 194 A HN 2.210 nan 8.150 nan 0.000 0.430 195 A N 0.643 123.484 122.820 0.034 0.000 2.324 195 A HA 0.821 5.142 4.320 0.002 0.000 0.330 195 A C -2.774 174.821 177.584 0.019 0.000 1.165 195 A CA -1.700 50.352 52.037 0.024 0.000 0.813 195 A CB 0.072 19.087 19.000 0.024 0.000 1.197 195 A HN 0.470 nan 8.150 nan 0.000 0.484 196 P HA 0.172 nan 4.420 nan 0.000 0.268 196 P C -1.975 175.322 177.300 -0.005 0.000 1.204 196 P CA -0.883 62.223 63.100 0.011 0.000 0.768 196 P CB 0.247 31.954 31.700 0.012 0.000 0.842 197 P HA -0.232 nan 4.420 nan 0.000 0.218 197 P C 1.463 178.738 177.300 -0.041 0.000 1.154 197 P CA 1.201 64.280 63.100 -0.036 0.000 0.872 197 P CB -0.223 31.460 31.700 -0.027 0.000 0.790 198 I N -1.564 118.993 120.570 -0.022 0.000 2.423 198 I HA -0.203 3.968 4.170 0.002 0.000 0.254 198 I C 1.480 177.589 176.117 -0.014 0.000 1.151 198 I CA 1.473 62.763 61.300 -0.017 0.000 1.421 198 I CB -0.051 37.946 38.000 -0.006 0.000 1.079 198 I HN -0.084 nan 8.210 nan 0.000 0.431 199 L N -0.484 120.733 121.223 -0.010 0.000 2.616 199 L HA 0.137 4.478 4.340 0.002 0.000 0.229 199 L C 1.229 178.101 176.870 0.003 0.000 1.110 199 L CA -0.229 54.613 54.840 0.004 0.000 0.884 199 L CB -0.100 41.968 42.059 0.014 0.000 1.115 199 L HN 0.062 nan 8.230 nan 0.000 0.481 200 S N 0.059 115.733 115.700 -0.042 0.000 2.626 200 S HA -0.109 4.362 4.470 0.002 0.000 0.303 200 S C 0.919 175.497 174.600 -0.036 0.000 1.256 200 S CA 0.224 58.366 58.200 -0.096 0.000 1.069 200 S CB -0.225 62.812 63.200 -0.272 0.000 0.807 200 S HN 0.575 nan 8.310 nan 0.000 0.500 201 H N 0.300 119.384 119.070 0.022 0.000 3.882 201 H HA -0.164 4.393 4.556 0.002 0.000 0.165 201 H C -0.134 175.215 175.328 0.035 0.000 0.896 201 H CA 1.349 57.415 56.048 0.031 0.000 1.243 201 H CB -2.148 27.632 29.762 0.030 0.000 0.958 201 H HN 0.562 nan 8.280 nan 0.000 0.400 202 L N 0.865 122.173 121.223 0.142 0.000 2.379 202 L HA 0.553 4.894 4.340 0.002 0.000 0.269 202 L C 0.510 177.421 176.870 0.068 0.000 1.084 202 L CA -0.438 54.457 54.840 0.091 0.000 0.802 202 L CB 1.441 43.536 42.059 0.060 0.000 1.175 202 L HN -0.025 nan 8.230 nan 0.000 0.448 203 L N 2.050 123.309 121.223 0.060 0.000 2.455 203 L HA 0.413 4.755 4.340 0.002 0.000 0.264 203 L C -0.646 176.249 176.870 0.041 0.000 0.968 203 L CA -0.488 54.380 54.840 0.047 0.000 0.827 203 L CB 2.520 44.611 42.059 0.053 0.000 1.317 203 L HN 0.572 nan 8.230 nan 0.000 0.407 204 E N 4.649 124.868 120.200 0.033 0.000 2.113 204 E HA 0.442 4.793 4.350 0.002 0.000 0.273 204 E C -1.455 175.161 176.600 0.028 0.000 0.924 204 E CA -0.486 55.932 56.400 0.030 0.000 0.764 204 E CB 1.507 31.225 29.700 0.030 0.000 1.104 204 E HN 0.482 nan 8.360 nan 0.000 0.406 205 I N 3.524 124.111 120.570 0.027 0.000 2.382 205 I HA 0.270 4.441 4.170 0.002 0.000 0.286 205 I C 0.791 176.920 176.117 0.021 0.000 1.002 205 I CA -0.563 60.751 61.300 0.024 0.000 1.135 205 I CB 1.498 39.515 38.000 0.028 0.000 1.288 205 I HN 0.527 nan 8.210 nan 0.000 0.448 206 R N 4.493 125.004 120.500 0.019 0.000 2.485 206 R HA 0.348 4.689 4.340 0.002 0.000 0.304 206 R C 1.164 177.473 176.300 0.014 0.000 0.934 206 R CA 0.850 56.960 56.100 0.016 0.000 1.102 206 R CB -1.222 29.087 30.300 0.015 0.000 0.906 206 R HN 1.186 nan 8.270 nan 0.000 0.407 207 G N 0.508 109.316 108.800 0.013 0.000 2.490 207 G HA2 -0.287 3.674 3.960 0.002 0.000 0.214 207 G HA3 -0.287 3.674 3.960 0.002 0.000 0.214 207 G C 1.266 176.173 174.900 0.012 0.000 1.151 207 G CA 0.498 45.605 45.100 0.011 0.000 0.684 207 G HN 0.653 nan 8.290 nan 0.000 0.518 208 L N 1.012 122.243 121.223 0.014 0.000 2.168 208 L HA 0.458 4.799 4.340 0.002 0.000 0.203 208 L C 2.009 178.888 176.870 0.014 0.000 1.078 208 L CA 1.489 56.338 54.840 0.015 0.000 0.780 208 L CB -0.771 41.300 42.059 0.020 0.000 0.939 208 L HN 1.453 nan 8.230 nan 0.000 0.451 209 G N 0.386 109.196 108.800 0.017 0.000 2.443 209 G HA2 -0.176 3.786 3.960 0.002 0.000 0.209 209 G HA3 -0.176 3.786 3.960 0.002 0.000 0.209 209 G C -0.867 174.046 174.900 0.021 0.000 1.176 209 G CA -0.665 44.445 45.100 0.017 0.000 1.074 209 G HN -0.028 nan 8.290 nan 0.000 0.577 210 I N 2.017 122.599 120.570 0.021 0.000 2.365 210 I HA 0.624 4.795 4.170 0.002 0.000 0.291 210 I C 0.806 176.939 176.117 0.028 0.000 1.004 210 I CA -0.557 60.758 61.300 0.026 0.000 1.311 210 I CB 1.280 39.294 38.000 0.024 0.000 1.401 210 I HN 0.717 nan 8.210 nan 0.000 0.491 211 I N 1.344 121.938 120.570 0.039 0.000 2.689 211 I HA 0.629 4.800 4.170 0.002 0.000 0.299 211 I C -1.046 175.106 176.117 0.059 0.000 1.059 211 I CA -0.781 60.544 61.300 0.042 0.000 1.055 211 I CB 2.249 40.282 38.000 0.055 0.000 1.243 211 I HN 0.345 nan 8.210 nan 0.000 0.425 212 D N 4.628 125.056 120.400 0.047 0.000 2.454 212 D HA 0.227 4.868 4.640 0.002 0.000 0.225 212 D C 0.953 177.290 176.300 0.062 0.000 1.081 212 D CA -0.578 53.464 54.000 0.069 0.000 0.864 212 D CB 1.994 42.828 40.800 0.057 0.000 1.040 212 D HN 0.573 nan 8.370 nan 0.000 0.517 213 V N 2.829 122.819 119.914 0.128 0.000 2.759 213 V HA -0.158 3.964 4.120 0.002 0.000 0.256 213 V C 2.073 178.258 176.094 0.151 0.000 1.080 213 V CA 1.345 63.800 62.300 0.257 0.000 1.101 213 V CB -0.834 31.155 31.823 0.278 0.000 0.698 213 V HN 0.510 nan 8.190 nan 0.000 0.477 214 M N 1.846 121.437 119.600 -0.016 0.000 2.254 214 M HA -0.044 4.437 4.480 0.002 0.000 0.265 214 M C 1.921 178.191 176.300 -0.050 0.000 1.066 214 M CA 2.094 57.318 55.300 -0.127 0.000 1.123 214 M CB -1.037 31.351 32.600 -0.352 0.000 1.388 214 M HN 0.497 nan 8.290 nan 0.000 0.425 215 N N -0.260 118.418 118.700 -0.037 0.000 2.376 215 N HA -0.023 4.718 4.740 0.002 0.000 0.177 215 N C 1.426 176.841 175.510 -0.159 0.000 1.024 215 N CA 0.902 53.914 53.050 -0.064 0.000 0.893 215 N CB 0.152 38.618 38.487 -0.035 0.000 0.980 215 N HN 0.473 nan 8.380 nan 0.000 0.439 216 L N -0.959 120.095 121.223 -0.282 0.000 2.463 216 L HA 0.156 4.498 4.340 0.002 0.000 0.219 216 L C 0.682 177.010 176.870 -0.904 0.000 1.088 216 L CA 0.413 54.863 54.840 -0.651 0.000 0.849 216 L CB 0.041 41.535 42.059 -0.942 0.000 1.012 216 L HN 0.049 nan 8.230 nan 0.000 0.468 217 F N -0.699 119.225 119.950 -0.043 0.000 2.817 217 F HA 0.461 4.989 4.527 0.002 0.000 0.333 217 F C 1.261 177.029 175.800 -0.054 0.000 1.085 217 F CA 0.100 58.071 58.000 -0.048 0.000 1.170 217 F CB 0.520 39.488 39.000 -0.053 0.000 1.066 217 F HN 0.020 nan 8.300 nan 0.000 0.564 218 G N 1.085 109.920 108.800 0.059 0.000 2.757 218 G HA2 -0.007 3.954 3.960 0.002 0.000 0.638 218 G HA3 -0.007 3.954 3.960 0.002 0.000 0.638 218 G C 0.823 175.720 174.900 -0.005 0.000 1.344 218 G CA -0.409 44.700 45.100 0.015 0.000 0.855 218 G HN 0.464 nan 8.290 nan 0.000 0.537 219 A N -0.594 122.214 122.820 -0.019 0.000 1.986 219 A HA 0.164 4.485 4.320 0.002 0.000 0.220 219 A C 2.843 180.411 177.584 -0.027 0.000 1.171 219 A CA 2.810 54.828 52.037 -0.031 0.000 0.640 219 A CB -0.918 18.076 19.000 -0.010 0.000 0.811 219 A HN 2.477 nan 8.150 nan 0.000 0.451 220 G N -1.575 107.219 108.800 -0.010 0.000 2.708 220 G HA2 0.182 4.143 3.960 0.002 0.000 0.210 220 G HA3 0.182 4.143 3.960 0.002 0.000 0.210 220 G C 1.106 175.986 174.900 -0.033 0.000 1.141 220 G CA 0.982 46.072 45.100 -0.017 0.000 0.788 220 G HN 0.848 nan 8.290 nan 0.000 0.531 221 A N -0.571 122.232 122.820 -0.029 0.000 2.343 221 A HA 0.589 4.911 4.320 0.002 0.000 0.223 221 A C 0.871 178.418 177.584 -0.062 0.000 1.214 221 A CA 0.813 52.821 52.037 -0.049 0.000 0.900 221 A CB 0.239 19.244 19.000 0.008 0.000 0.942 221 A HN 0.702 nan 8.150 nan 0.000 0.507 222 V N -3.325 116.542 119.914 -0.078 0.000 3.155 222 V HA 0.869 4.990 4.120 0.002 0.000 0.313 222 V C -0.583 175.502 176.094 -0.015 0.000 1.162 222 V CA -1.273 60.983 62.300 -0.073 0.000 1.048 222 V CB 1.741 33.427 31.823 -0.228 0.000 1.092 222 V HN 0.317 nan 8.190 nan 0.000 0.447 223 R N -0.423 120.096 120.500 0.032 0.000 2.563 223 R HA 0.520 4.861 4.340 0.002 0.000 0.262 223 R C 0.786 177.131 176.300 0.075 0.000 1.128 223 R CA 0.449 56.577 56.100 0.046 0.000 0.969 223 R CB 1.854 32.169 30.300 0.024 0.000 1.251 223 R HN 1.072 nan 8.270 nan 0.000 0.442 224 E N 2.333 122.580 120.200 0.080 0.000 2.097 224 E HA -0.174 4.177 4.350 0.002 0.000 0.196 224 E C 0.182 176.819 176.600 0.062 0.000 1.000 224 E CA 2.223 58.671 56.400 0.079 0.000 0.804 224 E CB -0.533 29.208 29.700 0.068 0.000 0.740 224 E HN 0.770 nan 8.360 nan 0.000 0.454 225 D N -4.678 115.752 120.400 0.049 0.000 2.792 225 D HA 0.537 5.179 4.640 0.002 0.000 0.335 225 D C -0.576 175.733 176.300 0.015 0.000 1.353 225 D CA 0.255 54.276 54.000 0.035 0.000 0.839 225 D CB 0.926 41.759 40.800 0.055 0.000 1.396 225 D HN 0.230 nan 8.370 nan 0.000 0.479 226 T N -1.060 113.488 114.554 -0.009 0.000 3.003 226 T HA 0.513 4.864 4.350 0.002 0.000 0.354 226 T C -1.295 173.373 174.700 -0.054 0.000 1.651 226 T CA -0.144 61.942 62.100 -0.023 0.000 1.103 226 T CB 0.872 69.725 68.868 -0.026 0.000 1.450 226 T HN 0.887 nan 8.240 nan 0.000 0.484 227 T N 2.498 117.022 114.554 -0.050 0.000 2.919 227 T HA 0.571 4.922 4.350 0.002 0.000 0.302 227 T C 0.471 175.129 174.700 -0.071 0.000 1.031 227 T CA -0.541 61.518 62.100 -0.069 0.000 1.127 227 T CB -0.128 68.716 68.868 -0.040 0.000 0.952 227 T HN 0.544 nan 8.240 nan 0.000 0.540 228 I N 3.645 124.166 120.570 -0.081 0.000 2.337 228 I HA 0.138 4.309 4.170 0.002 0.000 0.291 228 I C 1.058 177.124 176.117 -0.086 0.000 1.046 228 I CA -0.331 60.917 61.300 -0.086 0.000 1.324 228 I CB 1.119 39.071 38.000 -0.079 0.000 1.409 228 I HN 0.792 nan 8.210 nan 0.000 0.494 229 S N 5.576 121.193 115.700 -0.138 0.000 2.502 229 S HA 0.220 4.692 4.470 0.002 0.000 0.228 229 S C 0.076 174.496 174.600 -0.300 0.000 1.061 229 S CA 0.066 58.158 58.200 -0.181 0.000 0.935 229 S CB 0.283 63.331 63.200 -0.254 0.000 0.809 229 S HN 0.485 nan 8.310 nan 0.000 0.510 230 L N 0.803 121.811 121.223 -0.358 0.000 2.409 230 L HA 0.646 4.988 4.340 0.002 0.000 0.262 230 L C -1.883 174.889 176.870 -0.164 0.000 0.992 230 L CA -0.672 53.973 54.840 -0.324 0.000 0.817 230 L CB 1.608 43.326 42.059 -0.569 0.000 1.350 230 L HN 0.055 nan 8.230 nan 0.000 0.411 231 I N 4.289 124.809 120.570 -0.084 0.000 2.418 231 I HA 0.487 4.659 4.170 0.002 0.000 0.287 231 I C -1.046 175.067 176.117 -0.008 0.000 1.008 231 I CA -0.819 60.457 61.300 -0.040 0.000 1.104 231 I CB 1.994 39.987 38.000 -0.013 0.000 1.264 231 I HN 0.253 nan 8.210 nan 0.000 0.438 232 V N 5.591 125.500 119.914 -0.009 0.000 2.350 232 V HA 0.229 4.351 4.120 0.002 0.000 0.285 232 V C -0.531 175.591 176.094 0.047 0.000 1.014 232 V CA -0.647 61.660 62.300 0.013 0.000 0.831 232 V CB 1.195 33.003 31.823 -0.026 0.000 1.000 232 V HN 0.603 nan 8.190 nan 0.000 0.433 233 H N 5.456 124.519 119.070 -0.012 0.000 2.552 233 H HA 0.553 5.111 4.556 0.002 0.000 0.311 233 H C -0.617 174.714 175.328 0.005 0.000 1.071 233 H CA -0.468 55.577 56.048 -0.005 0.000 1.307 233 H CB 1.091 30.854 29.762 0.002 0.000 1.416 233 H HN 0.576 nan 8.280 nan 0.000 0.464 234 L N 5.154 126.075 121.223 -0.503 0.000 2.302 234 L HA 0.207 4.548 4.340 0.002 0.000 0.285 234 L C 0.011 176.590 176.870 -0.486 0.000 1.090 234 L CA -0.373 54.256 54.840 -0.351 0.000 0.866 234 L CB 0.329 42.270 42.059 -0.196 0.000 1.244 234 L HN 0.644 nan 8.230 nan 0.000 0.435 235 E N 2.803 122.825 120.200 -0.295 0.000 2.197 235 E HA 0.120 4.472 4.350 0.002 0.000 0.281 235 E C -0.209 176.389 176.600 -0.004 0.000 0.995 235 E CA -0.598 55.736 56.400 -0.110 0.000 0.808 235 E CB 0.913 30.663 29.700 0.083 0.000 1.093 235 E HN 0.354 nan 8.360 nan 0.000 0.394 236 N N 4.034 122.744 118.700 0.017 0.000 2.440 236 N HA -0.022 4.719 4.740 0.002 0.000 0.265 236 N C -1.177 174.396 175.510 0.106 0.000 1.239 236 N CA -0.201 52.890 53.050 0.067 0.000 0.909 236 N CB 0.245 38.763 38.487 0.052 0.000 1.066 236 N HN 0.515 nan 8.380 nan 0.000 0.474 237 W N 4.439 125.734 121.300 -0.009 0.000 2.343 237 W HA 0.161 4.822 4.660 0.002 0.000 0.337 237 W C -0.006 176.515 176.519 0.003 0.000 1.320 237 W CA 0.509 57.853 57.345 -0.001 0.000 1.290 237 W CB 0.248 29.706 29.460 -0.005 0.000 1.206 237 W HN 0.449 nan 8.180 nan 0.000 0.565 238 T N 7.044 121.043 114.554 -0.926 0.000 3.193 238 T HA 0.354 4.706 4.350 0.002 0.000 0.332 238 T C -1.998 172.123 174.700 -0.965 0.000 1.208 238 T CA -1.281 60.284 62.100 -0.891 0.000 1.080 238 T CB 0.385 69.036 68.868 -0.362 0.000 1.180 238 T HN 0.335 nan 8.240 nan 0.000 0.469 250 E N -0.912 119.304 120.200 0.027 0.000 2.502 250 E HA 0.476 4.827 4.350 0.002 0.000 0.261 250 E C 0.283 176.901 176.600 0.030 0.000 0.974 250 E CA 1.017 57.434 56.400 0.029 0.000 0.936 250 E CB 0.637 30.349 29.700 0.020 0.000 0.926 250 E HN 0.860 nan 8.360 nan 0.000 0.459 251 Q N 0.303 120.125 119.800 0.037 0.000 2.468 251 Q HA 0.489 4.830 4.340 0.002 0.000 0.263 251 Q C -1.222 174.800 176.000 0.037 0.000 0.979 251 Q CA -0.073 55.749 55.803 0.032 0.000 0.932 251 Q CB 1.992 30.749 28.738 0.030 0.000 1.462 251 Q HN 0.924 nan 8.270 nan 0.000 0.403 252 T N -0.088 114.483 114.554 0.027 0.000 2.916 252 T HA 0.504 4.856 4.350 0.002 0.000 0.305 252 T C -1.220 173.488 174.700 0.014 0.000 1.119 252 T CA -0.720 61.397 62.100 0.029 0.000 1.008 252 T CB 2.032 70.921 68.868 0.035 0.000 1.129 252 T HN 0.569 nan 8.240 nan 0.000 0.480 253 Q N 2.384 122.191 119.800 0.011 0.000 2.312 253 Q HA 0.643 4.985 4.340 0.002 0.000 0.263 253 Q C -0.877 175.129 176.000 0.010 0.000 0.995 253 Q CA -1.175 54.628 55.803 -0.001 0.000 0.853 253 Q CB 1.370 30.097 28.738 -0.017 0.000 1.300 253 Q HN 0.846 nan 8.270 nan 0.000 0.448 254 L N 1.841 123.073 121.223 0.014 0.000 2.255 254 L HA 0.524 4.865 4.340 0.002 0.000 0.289 254 L C -1.028 175.865 176.870 0.037 0.000 1.046 254 L CA -1.000 53.858 54.840 0.031 0.000 0.816 254 L CB 0.376 42.457 42.059 0.038 0.000 1.197 254 L HN 0.435 nan 8.230 nan 0.000 0.427 255 I N 5.000 125.597 120.570 0.045 0.000 2.325 255 I HA 0.342 4.513 4.170 0.002 0.000 0.291 255 I C 0.212 176.430 176.117 0.167 0.000 1.019 255 I CA -0.270 61.055 61.300 0.042 0.000 1.302 255 I CB 0.325 38.333 38.000 0.014 0.000 1.401 255 I HN 0.539 nan 8.210 nan 0.000 0.485 256 F N 5.129 125.082 119.950 0.004 0.000 3.067 256 F HA -0.302 4.229 4.527 0.006 0.000 0.279 256 F C 1.105 176.912 175.800 0.011 0.000 0.945 256 F CA 1.009 59.016 58.000 0.012 0.000 0.948 256 F CB -1.791 37.220 39.000 0.017 0.000 0.898 256 F HN 0.886 nan 8.300 nan 0.000 0.746 257 D N -0.879 119.640 120.400 0.199 0.000 2.907 257 D HA -0.116 4.526 4.640 0.002 0.000 0.226 257 D C -0.449 175.894 176.300 0.071 0.000 1.141 257 D CA 1.210 55.272 54.000 0.104 0.000 0.779 257 D CB -0.698 40.146 40.800 0.072 0.000 1.095 257 D HN 0.577 nan 8.370 nan 0.000 0.430 258 V N -0.408 119.553 119.914 0.078 0.000 2.653 258 V HA 0.583 4.705 4.120 0.002 0.000 0.298 258 V C -2.611 173.513 176.094 0.049 0.000 1.097 258 V CA -1.599 60.734 62.300 0.054 0.000 0.908 258 V CB 2.317 34.172 31.823 0.053 0.000 1.024 258 V HN 0.033 nan 8.190 nan 0.000 0.435 259 P HA 0.103 nan 4.420 nan 0.000 0.260 259 P C -0.417 176.907 177.300 0.041 0.000 1.207 259 P CA 0.473 63.595 63.100 0.037 0.000 0.780 259 P CB 0.915 32.635 31.700 0.033 0.000 0.789 260 V N 7.055 126.990 119.914 0.035 0.000 2.398 260 V HA 0.283 4.405 4.120 0.002 0.000 0.286 260 V C -2.077 174.044 176.094 0.045 0.000 1.026 260 V CA -2.470 59.851 62.300 0.034 0.000 0.868 260 V CB 1.439 33.268 31.823 0.010 0.000 0.982 260 V HN 0.387 nan 8.190 nan 0.000 0.443 261 P HA 0.168 nan 4.420 nan 0.000 0.267 261 P C -0.685 176.658 177.300 0.071 0.000 1.205 261 P CA 0.093 63.259 63.100 0.111 0.000 0.765 261 P CB 0.493 32.341 31.700 0.247 0.000 0.828 262 K N 3.752 124.190 120.400 0.064 0.000 2.426 262 K HA 0.672 4.993 4.320 0.002 0.000 0.251 262 K C -1.049 175.589 176.600 0.063 0.000 0.941 262 K CA -1.024 55.292 56.287 0.049 0.000 0.808 262 K CB 1.344 33.862 32.500 0.030 0.000 1.265 262 K HN 0.434 nan 8.250 nan 0.000 0.432 263 I N -1.198 119.412 120.570 0.066 0.000 2.865 263 I HA 0.478 4.650 4.170 0.002 0.000 0.302 263 I C -1.169 175.000 176.117 0.087 0.000 1.140 263 I CA -0.378 60.965 61.300 0.071 0.000 1.021 263 I CB 2.598 40.639 38.000 0.069 0.000 1.233 263 I HN 0.361 nan 8.210 nan 0.000 0.427 264 T N 5.018 119.626 114.554 0.091 0.000 2.791 264 T HA 0.600 4.952 4.350 0.002 0.000 0.288 264 T C -0.430 174.318 174.700 0.080 0.000 0.999 264 T CA -0.556 61.614 62.100 0.117 0.000 0.952 264 T CB 1.305 70.264 68.868 0.151 0.000 0.938 264 T HN 0.713 nan 8.240 nan 0.000 0.444 265 V N 2.279 122.223 119.914 0.050 0.000 2.513 265 V HA 0.806 4.927 4.120 0.002 0.000 0.299 265 V C -2.708 173.415 176.094 0.048 0.000 1.035 265 V CA -2.950 59.375 62.300 0.042 0.000 0.889 265 V CB 1.490 33.323 31.823 0.017 0.000 0.988 265 V HN 0.558 nan 8.190 nan 0.000 0.440 266 P HA 0.288 nan 4.420 nan 0.000 0.286 266 P C -0.499 176.861 177.300 0.099 0.000 1.269 266 P CA -0.196 62.997 63.100 0.154 0.000 0.787 266 P CB 1.733 33.631 31.700 0.329 0.000 0.920 267 V N 5.137 125.109 119.914 0.097 0.000 2.408 267 V HA 0.268 4.389 4.120 0.002 0.000 0.267 267 V C 0.625 176.769 176.094 0.084 0.000 1.047 267 V CA 0.365 62.697 62.300 0.053 0.000 0.937 267 V CB 0.058 31.899 31.823 0.030 0.000 0.999 267 V HN 0.602 nan 8.190 nan 0.000 0.472 268 K N 3.771 124.173 120.400 0.003 0.000 2.523 268 K HA 0.549 4.870 4.320 0.002 0.000 0.257 268 K C -0.570 175.977 176.600 -0.089 0.000 0.932 268 K CA -0.838 55.410 56.287 -0.064 0.000 0.812 268 K CB 2.409 34.756 32.500 -0.254 0.000 1.326 268 K HN 0.503 nan 8.250 nan 0.000 0.433 269 V N 1.195 121.057 119.914 -0.086 0.000 2.790 269 V HA 0.236 4.357 4.120 0.002 0.000 0.304 269 V C 0.974 177.015 176.094 -0.087 0.000 1.142 269 V CA 1.351 63.608 62.300 -0.072 0.000 1.282 269 V CB 0.001 31.784 31.823 -0.066 0.000 0.877 269 V HN 1.124 nan 8.190 nan 0.000 0.504 270 G N 3.400 112.162 108.800 -0.062 0.000 2.241 270 G HA2 -0.212 3.749 3.960 0.002 0.000 0.244 270 G HA3 -0.212 3.749 3.960 0.002 0.000 0.244 270 G C 0.356 175.222 174.900 -0.057 0.000 0.998 270 G CA 0.187 45.250 45.100 -0.060 0.000 0.621 270 G HN 0.950 nan 8.290 nan 0.000 0.519 271 R N 0.929 121.392 120.500 -0.060 0.000 2.438 271 R HA 0.294 4.635 4.340 0.002 0.000 0.287 271 R C -0.314 175.964 176.300 -0.035 0.000 1.077 271 R CA -0.627 55.443 56.100 -0.050 0.000 1.034 271 R CB 0.565 30.833 30.300 -0.052 0.000 0.993 271 R HN 0.292 nan 8.270 nan 0.000 0.459 272 N N 4.492 123.174 118.700 -0.030 0.000 2.589 272 N HA 0.065 4.807 4.740 0.002 0.000 0.232 272 N C 1.111 176.608 175.510 -0.023 0.000 1.015 272 N CA -0.091 52.944 53.050 -0.024 0.000 0.931 272 N CB 0.547 39.023 38.487 -0.019 0.000 1.150 272 N HN 0.523 nan 8.380 nan 0.000 0.512 273 L N 2.209 123.417 121.223 -0.025 0.000 2.043 273 L HA -0.227 4.114 4.340 0.002 0.000 0.212 273 L C 2.321 179.172 176.870 -0.031 0.000 1.075 273 L CA 1.639 56.462 54.840 -0.028 0.000 0.752 273 L CB -0.473 41.567 42.059 -0.032 0.000 0.891 273 L HN 0.513 nan 8.230 nan 0.000 0.432 274 A N 0.309 123.111 122.820 -0.031 0.000 1.908 274 A HA -0.199 4.122 4.320 0.002 0.000 0.218 274 A C 2.151 179.721 177.584 -0.023 0.000 1.181 274 A CA 1.567 53.584 52.037 -0.034 0.000 0.627 274 A CB -0.509 18.474 19.000 -0.029 0.000 0.818 274 A HN 0.307 nan 8.150 nan 0.000 0.445 275 I N -0.135 120.428 120.570 -0.011 0.000 2.226 275 I HA -0.211 3.960 4.170 0.002 0.000 0.245 275 I C 2.392 178.513 176.117 0.006 0.000 1.100 275 I CA 1.264 62.566 61.300 0.005 0.000 1.374 275 I CB -1.233 36.769 38.000 0.004 0.000 1.057 275 I HN 0.310 nan 8.210 nan 0.000 0.413 276 I N 0.318 120.885 120.570 -0.006 0.000 2.252 276 I HA -0.260 3.911 4.170 0.002 0.000 0.245 276 I C 2.418 178.532 176.117 -0.004 0.000 1.102 276 I CA 1.100 62.398 61.300 -0.002 0.000 1.385 276 I CB -0.218 37.777 38.000 -0.008 0.000 1.064 276 I HN 0.063 nan 8.210 nan 0.000 0.414 277 I N 0.725 121.280 120.570 -0.025 0.000 2.252 277 I HA -0.269 3.903 4.170 0.002 0.000 0.245 277 I C 2.544 178.627 176.117 -0.057 0.000 1.102 277 I CA 1.440 62.713 61.300 -0.046 0.000 1.385 277 I CB -0.785 37.171 38.000 -0.074 0.000 1.064 277 I HN 0.262 nan 8.210 nan 0.000 0.414 278 E N 0.638 120.802 120.200 -0.060 0.000 2.085 278 E HA -0.189 4.162 4.350 0.002 0.000 0.194 278 E C 2.259 178.912 176.600 0.088 0.000 0.994 278 E CA 1.591 57.955 56.400 -0.061 0.000 0.801 278 E CB 0.080 29.775 29.700 -0.009 0.000 0.743 278 E HN 0.285 nan 8.360 nan 0.000 0.453 279 V N 1.115 121.077 119.914 0.079 0.000 2.548 279 V HA -0.196 3.925 4.120 0.002 0.000 0.249 279 V C 2.423 178.566 176.094 0.081 0.000 1.055 279 V CA 1.468 63.822 62.300 0.091 0.000 1.065 279 V CB -0.608 31.246 31.823 0.052 0.000 0.681 279 V HN 0.421 nan 8.190 nan 0.000 0.462 280 A N 0.329 123.183 122.820 0.058 0.000 1.908 280 A HA -0.173 4.148 4.320 0.002 0.000 0.218 280 A C 2.437 180.086 177.584 0.108 0.000 1.181 280 A CA 2.268 54.346 52.037 0.069 0.000 0.627 280 A CB -0.758 18.263 19.000 0.035 0.000 0.818 280 A HN 0.562 nan 8.150 nan 0.000 0.445 281 A N -0.971 121.895 122.820 0.076 0.000 1.873 281 A HA -0.093 4.228 4.320 0.002 0.000 0.215 281 A C 2.290 180.002 177.584 0.213 0.000 1.186 281 A CA 1.784 53.878 52.037 0.095 0.000 0.616 281 A CB -0.545 18.468 19.000 0.021 0.000 0.823 281 A HN 0.557 nan 8.150 nan 0.000 0.442 282 M N -0.183 119.549 119.600 0.219 0.000 2.108 282 M HA -0.202 4.279 4.480 0.002 0.000 0.261 282 M C 2.142 178.482 176.300 0.066 0.000 1.066 282 M CA 2.133 57.487 55.300 0.090 0.000 1.107 282 M CB -0.373 32.250 32.600 0.038 0.000 1.356 282 M HN 0.670 nan 8.290 nan 0.000 0.406 283 N N -0.321 118.438 118.700 0.097 0.000 2.171 283 N HA -0.180 4.561 4.740 0.002 0.000 0.184 283 N C 1.829 177.409 175.510 0.118 0.000 1.021 283 N CA 1.156 54.254 53.050 0.080 0.000 0.854 283 N CB -0.155 38.374 38.487 0.071 0.000 0.994 283 N HN 0.367 nan 8.380 nan 0.000 0.426 284 F N 2.368 122.332 119.950 0.024 0.000 2.069 284 F HA -0.172 4.356 4.527 0.001 0.000 0.298 284 F C 2.801 178.620 175.800 0.031 0.000 1.113 284 F CA 1.516 59.532 58.000 0.027 0.000 1.214 284 F CB -0.329 38.687 39.000 0.026 0.000 0.978 284 F HN -0.061 nan 8.300 nan 0.000 0.474 285 R N 0.495 121.210 120.500 0.358 0.000 2.091 285 R HA -0.196 4.146 4.340 0.002 0.000 0.238 285 R C 2.347 178.694 176.300 0.078 0.000 1.136 285 R CA 1.484 57.715 56.100 0.219 0.000 0.959 285 R CB -0.745 29.655 30.300 0.167 0.000 0.856 285 R HN 0.415 nan 8.270 nan 0.000 0.437 286 A N 1.128 123.984 122.820 0.060 0.000 1.908 286 A HA -0.183 4.138 4.320 0.002 0.000 0.218 286 A C 1.975 179.628 177.584 0.114 0.000 1.181 286 A CA 1.686 53.776 52.037 0.088 0.000 0.627 286 A CB -0.371 18.650 19.000 0.035 0.000 0.818 286 A HN 0.368 nan 8.150 nan 0.000 0.445 287 K N -0.131 120.266 120.400 -0.005 0.000 2.209 287 K HA -0.053 4.269 4.320 0.002 0.000 0.204 287 K C 2.229 178.757 176.600 -0.120 0.000 1.048 287 K CA 1.283 57.526 56.287 -0.072 0.000 0.940 287 K CB -0.125 32.279 32.500 -0.159 0.000 0.729 287 K HN 0.438 nan 8.250 nan 0.000 0.451 288 S N 1.111 116.726 115.700 -0.141 0.000 2.387 288 S HA -0.027 4.444 4.470 0.002 0.000 0.226 288 S C 1.686 176.260 174.600 -0.043 0.000 1.026 288 S CA 1.057 59.188 58.200 -0.114 0.000 0.972 288 S CB -0.018 63.140 63.200 -0.070 0.000 0.814 288 S HN 0.268 nan 8.310 nan 0.000 0.477 289 M N 0.489 120.106 119.600 0.027 0.000 2.659 289 M HA 0.133 4.614 4.480 0.002 0.000 0.243 289 M C 1.422 177.645 176.300 -0.129 0.000 1.111 289 M CA 0.624 55.959 55.300 0.057 0.000 1.070 289 M CB 0.011 32.761 32.600 0.249 0.000 1.525 289 M HN 0.487 nan 8.290 nan 0.000 0.517 290 G N -0.078 108.624 108.800 -0.164 0.000 2.144 290 G HA2 -0.246 3.715 3.960 0.002 0.000 0.218 290 G HA3 -0.246 3.715 3.960 0.002 0.000 0.218 290 G C -0.467 174.181 174.900 -0.420 0.000 0.988 290 G CA -0.634 44.273 45.100 -0.322 0.000 0.659 290 G HN 0.506 nan 8.290 nan 0.000 0.522 291 Y N 1.294 121.568 120.300 -0.042 0.000 2.721 291 Y HA 0.536 5.088 4.550 0.002 0.000 0.328 291 Y C -0.047 175.832 175.900 -0.036 0.000 1.003 291 Y CA -1.390 56.690 58.100 -0.033 0.000 1.275 291 Y CB 1.201 39.644 38.460 -0.029 0.000 1.097 291 Y HN 0.078 nan 8.280 nan 0.000 0.514 292 D N 2.364 122.804 120.400 0.067 0.000 2.454 292 D HA 0.341 4.983 4.640 0.002 0.000 0.225 292 D C 0.887 177.219 176.300 0.055 0.000 1.081 292 D CA -0.007 54.015 54.000 0.037 0.000 0.864 292 D CB 1.530 42.327 40.800 -0.005 0.000 1.040 292 D HN 0.618 nan 8.370 nan 0.000 0.517 293 A N 3.095 125.951 122.820 0.060 0.000 1.940 293 A HA -0.169 4.153 4.320 0.002 0.000 0.219 293 A C 1.995 179.629 177.584 0.084 0.000 1.176 293 A CA 1.762 53.837 52.037 0.064 0.000 0.631 293 A CB -0.377 18.643 19.000 0.033 0.000 0.814 293 A HN 0.583 nan 8.150 nan 0.000 0.446 294 T N 0.023 114.615 114.554 0.063 0.000 2.668 294 T HA -0.126 4.225 4.350 0.002 0.000 0.262 294 T C 1.939 176.707 174.700 0.114 0.000 1.045 294 T CA 1.619 63.772 62.100 0.089 0.000 1.152 294 T CB -0.231 68.668 68.868 0.051 0.000 0.864 294 T HN 0.532 nan 8.240 nan 0.000 0.419 295 K N 0.596 121.031 120.400 0.057 0.000 2.103 295 K HA -0.091 4.230 4.320 0.002 0.000 0.207 295 K C 2.557 179.167 176.600 0.016 0.000 1.048 295 K CA 1.519 57.822 56.287 0.026 0.000 0.930 295 K CB -0.350 32.150 32.500 0.000 0.000 0.716 295 K HN 0.270 nan 8.250 nan 0.000 0.444 296 T N 0.796 115.374 114.554 0.040 0.000 2.821 296 T HA -0.122 4.229 4.350 0.002 0.000 0.267 296 T C 1.430 176.149 174.700 0.031 0.000 1.046 296 T CA 1.003 63.117 62.100 0.023 0.000 1.139 296 T CB -0.256 68.643 68.868 0.052 0.000 0.871 296 T HN 0.228 nan 8.240 nan 0.000 0.454 297 F N 2.003 121.928 119.950 -0.041 0.000 2.113 297 F HA -0.043 4.485 4.527 0.002 0.000 0.297 297 F C 2.328 178.092 175.800 -0.060 0.000 1.103 297 F CA 1.294 59.269 58.000 -0.041 0.000 1.248 297 F CB -0.144 38.843 39.000 -0.022 0.000 0.999 297 F HN 0.118 nan 8.300 nan 0.000 0.475 298 E N 0.315 120.494 120.200 -0.036 0.000 2.160 298 E HA -0.282 4.069 4.350 0.002 0.000 0.195 298 E C 2.122 178.568 176.600 -0.257 0.000 0.991 298 E CA 1.351 57.662 56.400 -0.148 0.000 0.810 298 E CB -0.249 29.449 29.700 -0.004 0.000 0.742 298 E HN 0.445 nan 8.360 nan 0.000 0.466 299 K N 0.877 121.130 120.400 -0.245 0.000 2.025 299 K HA -0.131 4.190 4.320 0.002 0.000 0.207 299 K C 1.834 178.099 176.600 -0.559 0.000 1.049 299 K CA 1.160 57.225 56.287 -0.371 0.000 0.933 299 K CB 0.080 32.397 32.500 -0.306 0.000 0.714 299 K HN 0.013 nan 8.250 nan 0.000 0.438 300 N N 1.279 119.718 118.700 -0.435 0.000 2.223 300 N HA -0.167 4.575 4.740 0.002 0.000 0.185 300 N C 1.810 177.081 175.510 -0.398 0.000 1.016 300 N CA 0.838 53.662 53.050 -0.375 0.000 0.863 300 N CB -0.208 38.127 38.487 -0.253 0.000 0.983 300 N HN 0.174 nan 8.380 nan 0.000 0.429 301 L N 1.711 122.588 121.223 -0.577 0.000 2.056 301 L HA -0.061 4.280 4.340 0.002 0.000 0.207 301 L C 1.543 178.254 176.870 -0.264 0.000 1.078 301 L CA 1.609 56.150 54.840 -0.499 0.000 0.749 301 L CB -0.779 40.909 42.059 -0.618 0.000 0.901 301 L HN 0.120 nan 8.230 nan 0.000 0.433 302 N N -1.776 116.779 118.700 -0.241 0.000 2.120 302 N HA -0.211 4.530 4.740 0.002 0.000 0.188 302 N C 1.688 177.200 175.510 0.002 0.000 1.024 302 N CA 1.137 54.121 53.050 -0.109 0.000 0.852 302 N CB -0.190 38.240 38.487 -0.095 0.000 1.003 302 N HN 0.436 nan 8.380 nan 0.000 0.424 303 H N 0.572 119.556 119.070 -0.144 0.000 2.387 303 H HA -0.055 4.502 4.556 0.002 0.000 0.299 303 H C 1.984 177.199 175.328 -0.187 0.000 1.090 303 H CA 0.592 56.559 56.048 -0.136 0.000 1.332 303 H CB -0.482 29.212 29.762 -0.114 0.000 1.386 303 H HN 0.188 nan 8.280 nan 0.000 0.516 304 L N 0.362 121.527 121.223 -0.097 0.000 2.027 304 L HA -0.075 4.266 4.340 0.002 0.000 0.206 304 L C 1.973 178.607 176.870 -0.394 0.000 1.074 304 L CA 1.334 56.030 54.840 -0.239 0.000 0.745 304 L CB -0.657 41.295 42.059 -0.177 0.000 0.898 304 L HN 0.118 nan 8.230 nan 0.000 0.433 305 I N 0.058 120.514 120.570 -0.191 0.000 2.423 305 I HA -0.230 3.941 4.170 0.002 0.000 0.254 305 I C 1.012 177.072 176.117 -0.096 0.000 1.151 305 I CA 0.833 62.078 61.300 -0.091 0.000 1.421 305 I CB -0.965 37.019 38.000 -0.027 0.000 1.079 305 I HN 0.431 nan 8.210 nan 0.000 0.431 306 E N 1.509 121.634 120.200 -0.126 0.000 2.127 306 E HA -0.086 4.265 4.350 0.002 0.000 0.295 306 E C -0.190 176.347 176.600 -0.105 0.000 1.155 306 E CA 0.002 56.355 56.400 -0.077 0.000 1.201 306 E CB -0.333 29.326 29.700 -0.068 0.000 1.083 306 E HN 0.239 nan 8.360 nan 0.000 0.472 307 H N 1.875 120.944 119.070 -0.003 0.000 2.818 307 H HA 0.131 4.689 4.556 0.002 0.000 0.269 307 H C 0.515 175.840 175.328 -0.004 0.000 1.277 307 H CA -0.164 55.882 56.048 -0.003 0.000 1.290 307 H CB 0.289 30.051 29.762 -0.000 0.000 1.479 307 H HN 0.514 nan 8.280 nan 0.000 0.507 308 N N 1.969 120.736 118.700 0.111 0.000 2.051 308 N HA -0.122 4.619 4.740 0.002 0.000 0.192 308 N C 0.577 176.123 175.510 0.060 0.000 1.049 308 N CA 0.510 53.597 53.050 0.061 0.000 0.845 308 N CB 0.408 38.914 38.487 0.033 0.000 1.031 308 N HN 0.613 nan 8.380 nan 0.000 0.425 309 E N 0.000 120.239 120.200 0.065 0.000 2.725 309 E HA 0.000 4.351 4.350 0.002 0.000 0.291 309 E CA 0.000 56.421 56.400 0.034 0.000 0.976 309 E CB 0.000 29.703 29.700 0.005 0.000 0.812 309 E HN 0.000 nan 8.360 nan 0.000 0.440