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 2bpv_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.315 177.300 0.025 0.000 1.155 1 P CA 0.000 63.123 63.100 0.039 0.000 0.800 1 P CB 0.000 31.726 31.700 0.044 0.000 0.726 2 Q N 1.700 121.518 119.800 0.030 0.000 2.331 2 Q HA 0.708 5.057 4.340 0.016 0.000 0.267 2 Q C -1.293 174.729 176.000 0.036 0.000 1.006 2 Q CA -0.619 55.202 55.803 0.030 0.000 0.818 2 Q CB 1.137 29.897 28.738 0.037 0.000 1.276 2 Q HN 0.425 nan 8.270 nan 0.000 0.450 3 I N 3.731 124.318 120.570 0.029 0.000 2.389 3 I HA 0.304 4.484 4.170 0.016 0.000 0.288 3 I C 0.272 176.408 176.117 0.031 0.000 0.999 3 I CA -0.763 60.556 61.300 0.032 0.000 1.129 3 I CB 1.945 39.955 38.000 0.016 0.000 1.288 3 I HN 0.684 nan 8.210 nan 0.000 0.444 4 T N 3.540 118.132 114.554 0.063 0.000 2.874 4 T HA 0.498 4.857 4.350 0.016 0.000 0.281 4 T C 0.451 175.136 174.700 -0.025 0.000 0.994 4 T CA -0.680 61.454 62.100 0.057 0.000 1.015 4 T CB 1.427 70.441 68.868 0.243 0.000 1.028 4 T HN 0.461 nan 8.240 nan 0.000 0.523 5 L N -0.084 121.011 121.223 -0.214 0.000 2.872 5 L HA 0.320 4.670 4.340 0.016 0.000 0.245 5 L C 0.938 177.631 176.870 -0.296 0.000 1.211 5 L CA -0.534 54.162 54.840 -0.241 0.000 1.013 5 L CB -0.331 41.569 42.059 -0.266 0.000 1.326 5 L HN 0.756 nan 8.230 nan 0.000 0.525 6 W N 0.111 121.406 121.300 -0.008 0.000 2.425 6 W HA -0.017 4.653 4.660 0.016 0.000 0.277 6 W C 1.345 177.859 176.519 -0.009 0.000 1.231 6 W CA 0.276 57.616 57.345 -0.008 0.000 1.248 6 W CB 0.172 29.629 29.460 -0.005 0.000 1.117 6 W HN 0.173 nan 8.180 nan 0.000 0.568 7 Q N -0.253 119.635 119.800 0.147 0.000 2.445 7 Q HA 0.377 4.727 4.340 0.016 0.000 0.281 7 Q C -0.370 175.648 176.000 0.029 0.000 1.101 7 Q CA -1.214 54.640 55.803 0.085 0.000 0.833 7 Q CB 1.392 30.183 28.738 0.089 0.000 1.416 7 Q HN -0.075 nan 8.270 nan 0.000 0.451 8 R N 2.126 122.636 120.500 0.017 0.000 2.489 8 R HA 0.115 4.464 4.340 0.016 0.000 0.287 8 R C -1.810 174.491 176.300 0.001 0.000 1.053 8 R CA -1.030 55.069 56.100 -0.001 0.000 1.036 8 R CB 0.183 30.482 30.300 -0.002 0.000 0.966 8 R HN 0.245 nan 8.270 nan 0.000 0.432 9 P HA 0.041 nan 4.420 nan 0.000 0.237 9 P C -0.810 176.488 177.300 -0.003 0.000 1.788 9 P CA 0.249 63.346 63.100 -0.006 0.000 1.061 9 P CB 0.019 31.709 31.700 -0.017 0.000 1.967 10 L N 2.647 123.872 121.223 0.003 0.000 2.292 10 L HA 0.443 4.792 4.340 0.016 0.000 0.284 10 L C 0.904 177.778 176.870 0.007 0.000 1.065 10 L CA -0.796 54.046 54.840 0.003 0.000 0.806 10 L CB 1.471 43.532 42.059 0.004 0.000 1.175 10 L HN 0.089 nan 8.230 nan 0.000 0.431 11 V N -0.618 119.300 119.914 0.006 0.000 3.141 11 V HA 0.639 4.769 4.120 0.016 0.000 0.312 11 V C -0.110 175.990 176.094 0.011 0.000 1.157 11 V CA -0.670 61.638 62.300 0.012 0.000 1.041 11 V CB 1.908 33.740 31.823 0.015 0.000 1.071 11 V HN 0.626 nan 8.190 nan 0.000 0.441 12 T N 3.605 118.168 114.554 0.015 0.000 2.799 12 T HA 0.725 5.084 4.350 0.016 0.000 0.286 12 T C -0.095 174.614 174.700 0.015 0.000 0.973 12 T CA -0.022 62.085 62.100 0.012 0.000 1.035 12 T CB 0.702 69.577 68.868 0.011 0.000 0.932 12 T HN 0.923 nan 8.240 nan 0.000 0.469 13 I N -0.238 120.337 120.570 0.009 0.000 2.740 13 I HA 0.771 4.951 4.170 0.016 0.000 0.303 13 I C -0.674 175.445 176.117 0.003 0.000 1.044 13 I CA -1.247 60.059 61.300 0.010 0.000 1.064 13 I CB 2.191 40.194 38.000 0.005 0.000 1.249 13 I HN 0.364 nan 8.210 nan 0.000 0.433 14 K N 5.463 125.865 120.400 0.004 0.000 2.413 14 K HA 0.698 5.028 4.320 0.016 0.000 0.257 14 K C -1.791 174.805 176.600 -0.006 0.000 0.946 14 K CA -0.691 55.594 56.287 -0.003 0.000 0.823 14 K CB 2.094 34.593 32.500 -0.001 0.000 1.109 14 K HN 0.837 nan 8.250 nan 0.000 0.427 15 I N 3.045 123.606 120.570 -0.015 0.000 2.548 15 I HA 0.355 4.535 4.170 0.016 0.000 0.287 15 I C 0.220 176.319 176.117 -0.030 0.000 1.103 15 I CA 0.111 61.397 61.300 -0.023 0.000 1.049 15 I CB 1.667 39.649 38.000 -0.030 0.000 1.232 15 I HN 0.893 nan 8.210 nan 0.000 0.429 16 G N 4.532 113.315 108.800 -0.029 0.000 2.198 16 G HA2 -0.139 3.831 3.960 0.016 0.000 0.260 16 G HA3 -0.139 3.831 3.960 0.016 0.000 0.260 16 G C 1.030 175.917 174.900 -0.022 0.000 1.025 16 G CA 0.373 45.455 45.100 -0.030 0.000 0.769 16 G HN 2.069 nan 8.290 nan 0.000 0.507 17 G N -2.014 106.776 108.800 -0.016 0.000 2.184 17 G HA2 -0.239 3.731 3.960 0.016 0.000 0.264 17 G HA3 -0.239 3.731 3.960 0.016 0.000 0.264 17 G C 0.208 175.101 174.900 -0.013 0.000 0.975 17 G CA 1.199 46.291 45.100 -0.013 0.000 0.642 17 G HN 1.209 nan 8.290 nan 0.000 0.536 18 Q N -0.610 119.181 119.800 -0.016 0.000 2.306 18 Q HA 0.732 5.082 4.340 0.016 0.000 0.265 18 Q C 0.003 175.996 176.000 -0.013 0.000 1.022 18 Q CA -0.785 55.009 55.803 -0.015 0.000 0.853 18 Q CB 1.997 30.723 28.738 -0.020 0.000 1.327 18 Q HN 0.306 nan 8.270 nan 0.000 0.449 19 L N 2.118 123.335 121.223 -0.010 0.000 2.307 19 L HA 0.516 4.866 4.340 0.016 0.000 0.282 19 L C -0.444 176.421 176.870 -0.009 0.000 1.051 19 L CA -0.379 54.457 54.840 -0.007 0.000 0.804 19 L CB 1.048 43.105 42.059 -0.004 0.000 1.197 19 L HN 0.456 nan 8.230 nan 0.000 0.431 20 K N 1.609 122.004 120.400 -0.008 0.000 2.509 20 K HA 0.442 4.772 4.320 0.016 0.000 0.266 20 K C -1.221 175.375 176.600 -0.005 0.000 0.987 20 K CA -0.806 55.476 56.287 -0.009 0.000 0.868 20 K CB 2.000 34.491 32.500 -0.014 0.000 1.421 20 K HN 0.272 nan 8.250 nan 0.000 0.444 21 E N 0.769 120.966 120.200 -0.006 0.000 2.191 21 E HA 0.654 5.013 4.350 0.016 0.000 0.278 21 E C -1.116 175.481 176.600 -0.006 0.000 0.972 21 E CA -0.596 55.802 56.400 -0.004 0.000 0.804 21 E CB 1.899 31.597 29.700 -0.003 0.000 1.110 21 E HN 0.610 nan 8.360 nan 0.000 0.394 22 A N 2.617 125.434 122.820 -0.004 0.000 2.539 22 A HA 0.544 4.874 4.320 0.016 0.000 0.296 22 A C -1.443 176.137 177.584 -0.007 0.000 1.073 22 A CA -0.726 51.306 52.037 -0.007 0.000 0.700 22 A CB 1.242 20.238 19.000 -0.006 0.000 1.296 22 A HN 0.433 nan 8.150 nan 0.000 0.405 23 L N 1.961 123.177 121.223 -0.011 0.000 2.264 23 L HA 0.531 4.881 4.340 0.016 0.000 0.289 23 L C -0.730 176.131 176.870 -0.016 0.000 1.044 23 L CA -0.241 54.591 54.840 -0.013 0.000 0.807 23 L CB 0.644 42.693 42.059 -0.017 0.000 1.192 23 L HN 0.591 nan 8.230 nan 0.000 0.425 24 L N 5.237 126.450 121.223 -0.017 0.000 2.407 24 L HA 0.234 4.583 4.340 0.016 0.000 0.282 24 L C -0.329 176.526 176.870 -0.025 0.000 1.110 24 L CA 0.093 54.921 54.840 -0.020 0.000 0.863 24 L CB 0.078 42.124 42.059 -0.021 0.000 1.207 24 L HN 0.601 nan 8.230 nan 0.000 0.454 25 D N 2.121 122.506 120.400 -0.024 0.000 2.461 25 D HA 0.107 4.756 4.640 0.016 0.000 0.240 25 D C 1.180 177.464 176.300 -0.027 0.000 1.094 25 D CA -0.328 53.655 54.000 -0.028 0.000 0.868 25 D CB 1.546 42.330 40.800 -0.027 0.000 1.062 25 D HN 0.570 nan 8.370 nan 0.000 0.530 26 T N -0.283 114.254 114.554 -0.029 0.000 3.072 26 T HA 0.040 4.400 4.350 0.016 0.000 0.266 26 T C 1.590 176.275 174.700 -0.025 0.000 1.127 26 T CA 0.569 62.655 62.100 -0.024 0.000 1.107 26 T CB 0.156 69.011 68.868 -0.023 0.000 0.910 26 T HN 0.290 nan 8.240 nan 0.000 0.513 27 G N 0.487 109.268 108.800 -0.032 0.000 3.042 27 G HA2 0.530 4.500 3.960 0.016 0.000 0.212 27 G HA3 0.530 4.500 3.960 0.016 0.000 0.212 27 G C 0.376 175.257 174.900 -0.033 0.000 1.166 27 G CA -0.009 45.071 45.100 -0.034 0.000 0.767 27 G HN 0.787 nan 8.290 nan 0.000 0.546 28 A N 0.412 123.215 122.820 -0.029 0.000 2.271 28 A HA 0.520 4.850 4.320 0.016 0.000 0.317 28 A C 0.717 178.290 177.584 -0.019 0.000 1.245 28 A CA -0.527 51.493 52.037 -0.028 0.000 0.857 28 A CB 0.850 19.834 19.000 -0.026 0.000 1.175 28 A HN 0.099 nan 8.150 nan 0.000 0.512 29 D N 1.147 121.537 120.400 -0.017 0.000 2.149 29 D HA -0.060 4.589 4.640 0.016 0.000 0.201 29 D C -0.134 176.166 176.300 -0.001 0.000 0.972 29 D CA 1.337 55.333 54.000 -0.007 0.000 0.835 29 D CB 0.314 41.112 40.800 -0.003 0.000 0.966 29 D HN 0.628 nan 8.370 nan 0.000 0.476 30 D N 0.130 120.529 120.400 -0.002 0.000 2.392 30 D HA 0.236 4.886 4.640 0.016 0.000 0.246 30 D C -0.302 176.000 176.300 0.003 0.000 1.013 30 D CA -0.257 53.747 54.000 0.006 0.000 0.993 30 D CB 1.668 42.476 40.800 0.013 0.000 1.219 30 D HN -0.267 nan 8.370 nan 0.000 0.538 31 T N 0.669 115.230 114.554 0.010 0.000 2.733 31 T HA 0.397 4.756 4.350 0.016 0.000 0.294 31 T C -0.134 174.573 174.700 0.011 0.000 0.956 31 T CA -0.489 61.616 62.100 0.007 0.000 0.987 31 T CB 0.744 69.619 68.868 0.012 0.000 0.920 31 T HN 0.040 nan 8.240 nan 0.000 0.470 32 V N 5.414 125.329 119.914 0.001 0.000 2.444 32 V HA 0.485 4.615 4.120 0.016 0.000 0.294 32 V C -0.630 175.459 176.094 -0.008 0.000 1.022 32 V CA -0.934 61.365 62.300 -0.000 0.000 0.850 32 V CB 1.411 33.229 31.823 -0.008 0.000 0.992 32 V HN 0.580 nan 8.190 nan 0.000 0.426 33 L N 3.587 124.805 121.223 -0.009 0.000 2.334 33 L HA 0.549 4.898 4.340 0.016 0.000 0.272 33 L C 0.528 177.381 176.870 -0.028 0.000 1.020 33 L CA -0.280 54.547 54.840 -0.022 0.000 0.812 33 L CB 1.572 43.612 42.059 -0.031 0.000 1.264 33 L HN 0.643 nan 8.230 nan 0.000 0.439 34 E N 0.396 120.577 120.200 -0.031 0.000 2.409 34 E HA 0.037 4.396 4.350 0.016 0.000 0.257 34 E C -0.411 176.162 176.600 -0.044 0.000 1.150 34 E CA -0.409 55.971 56.400 -0.033 0.000 0.942 34 E CB 0.367 30.050 29.700 -0.029 0.000 0.979 34 E HN 0.354 nan 8.360 nan 0.000 0.447 35 E N 2.184 122.357 120.200 -0.045 0.000 2.694 35 E HA -0.071 4.289 4.350 0.016 0.000 0.250 35 E C -0.724 175.840 176.600 -0.060 0.000 0.963 35 E CA 0.927 57.294 56.400 -0.055 0.000 0.949 35 E CB -0.098 29.574 29.700 -0.047 0.000 0.911 35 E HN 0.437 nan 8.360 nan 0.000 0.500 36 M N 1.057 120.608 119.600 -0.081 0.000 2.833 36 M HA 0.450 4.939 4.480 0.016 0.000 0.270 36 M C -1.133 175.092 176.300 -0.124 0.000 1.209 36 M CA -0.887 54.358 55.300 -0.091 0.000 0.826 36 M CB 1.582 34.125 32.600 -0.095 0.000 1.657 36 M HN 0.055 nan 8.290 nan 0.000 0.492 37 S N 1.873 117.505 115.700 -0.114 0.000 2.422 37 S HA 0.714 5.193 4.470 0.016 0.000 0.298 37 S C -0.677 173.804 174.600 -0.197 0.000 1.118 37 S CA -0.708 57.418 58.200 -0.122 0.000 1.083 37 S CB 0.312 63.478 63.200 -0.057 0.000 0.971 37 S HN 0.470 nan 8.310 nan 0.000 0.478 38 L N 4.890 125.895 121.223 -0.364 0.000 2.342 38 L HA 0.580 4.929 4.340 0.016 0.000 0.271 38 L C -1.916 174.823 176.870 -0.220 0.000 1.008 38 L CA -2.279 52.283 54.840 -0.463 0.000 0.818 38 L CB 1.661 43.102 42.059 -1.030 0.000 1.296 38 L HN 0.388 nan 8.230 nan 0.000 0.427 39 P HA 0.331 nan 4.420 nan 0.000 0.274 39 P C 0.037 177.461 177.300 0.207 0.000 1.231 39 P CA 0.270 63.411 63.100 0.070 0.000 0.790 39 P CB 1.278 33.002 31.700 0.039 0.000 0.951 40 G N 1.466 110.387 108.800 0.201 0.000 2.660 40 G HA2 -0.145 3.825 3.960 0.016 0.000 0.215 40 G HA3 -0.145 3.825 3.960 0.016 0.000 0.215 40 G C -0.574 174.477 174.900 0.252 0.000 1.345 40 G CA -0.767 44.456 45.100 0.205 0.000 0.877 40 G HN 0.724 nan 8.290 nan 0.000 0.549 41 R N -0.371 120.214 120.500 0.141 0.000 2.546 41 R HA 0.606 4.956 4.340 0.016 0.000 0.266 41 R C 0.156 176.448 176.300 -0.013 0.000 1.086 41 R CA 0.190 56.311 56.100 0.036 0.000 1.160 41 R CB 0.989 31.250 30.300 -0.065 0.000 1.138 41 R HN 0.832 nan 8.270 nan 0.000 0.567 42 W N -0.014 121.108 121.300 -0.296 0.000 3.033 42 W HA 0.585 5.249 4.660 0.006 0.000 0.336 42 W C -1.367 174.993 176.519 -0.265 0.000 1.173 42 W CA -1.004 56.029 57.345 -0.520 0.000 1.185 42 W CB 0.782 29.698 29.460 -0.907 0.000 1.425 42 W HN 0.214 nan 8.180 nan 0.000 0.536 43 K N 2.391 122.820 120.400 0.047 0.000 2.281 43 K HA 0.588 4.917 4.320 0.016 0.000 0.242 43 K C -2.449 174.291 176.600 0.234 0.000 0.971 43 K CA -2.042 54.232 56.287 -0.021 0.000 0.834 43 K CB 1.903 34.390 32.500 -0.022 0.000 1.181 43 K HN 0.111 nan 8.250 nan 0.000 0.435 44 P HA 0.306 nan 4.420 nan 0.000 0.282 44 P C -1.157 176.229 177.300 0.143 0.000 1.249 44 P CA -0.437 62.814 63.100 0.251 0.000 0.806 44 P CB 1.092 32.891 31.700 0.164 0.000 0.984 45 K N 2.531 123.013 120.400 0.137 0.000 2.542 45 K HA 0.452 4.782 4.320 0.016 0.000 0.259 45 K C -1.047 175.616 176.600 0.106 0.000 0.932 45 K CA -0.621 55.727 56.287 0.101 0.000 0.820 45 K CB 1.974 34.527 32.500 0.088 0.000 1.345 45 K HN 0.506 nan 8.250 nan 0.000 0.432 46 M N 5.097 124.771 119.600 0.122 0.000 2.227 46 M HA 0.487 4.977 4.480 0.016 0.000 0.335 46 M C -0.010 176.433 176.300 0.239 0.000 1.053 46 M CA -0.797 54.613 55.300 0.183 0.000 0.973 46 M CB 1.016 33.719 32.600 0.172 0.000 1.623 46 M HN 0.504 nan 8.290 nan 0.000 0.434 47 I N -0.240 120.451 120.570 0.202 0.000 2.608 47 I HA 0.893 5.072 4.170 0.016 0.000 0.295 47 I C 0.003 175.998 176.117 -0.204 0.000 1.049 47 I CA -0.904 60.432 61.300 0.060 0.000 1.063 47 I CB 2.166 40.166 38.000 0.001 0.000 1.248 47 I HN 0.651 nan 8.210 nan 0.000 0.424 48 G N 2.912 111.359 108.800 -0.589 0.000 2.372 48 G HA2 0.663 4.632 3.960 0.016 0.000 0.323 48 G HA3 0.663 4.632 3.960 0.016 0.000 0.323 48 G C -0.301 174.284 174.900 -0.525 0.000 1.152 48 G CA -0.456 43.935 45.100 -1.181 0.000 0.906 48 G HN 1.041 nan 8.290 nan 0.000 0.460 49 G N 0.628 109.191 108.800 -0.396 0.000 3.122 49 G HA2 0.415 4.385 3.960 0.016 0.000 0.180 49 G HA3 0.415 4.385 3.960 0.016 0.000 0.180 49 G C 0.674 175.471 174.900 -0.173 0.000 1.279 49 G CA -0.466 44.505 45.100 -0.214 0.000 0.987 49 G HN 0.470 nan 8.290 nan 0.000 0.589 50 I N 0.575 121.080 120.570 -0.108 0.000 2.353 50 I HA 0.112 4.291 4.170 0.016 0.000 0.248 50 I C 2.514 178.595 176.117 -0.060 0.000 1.119 50 I CA 1.865 63.120 61.300 -0.076 0.000 1.417 50 I CB -0.136 37.831 38.000 -0.055 0.000 1.078 50 I HN 0.435 nan 8.210 nan 0.000 0.421 51 G N -0.810 107.956 108.800 -0.057 0.000 3.042 51 G HA2 0.491 4.461 3.960 0.016 0.000 0.212 51 G HA3 0.491 4.461 3.960 0.016 0.000 0.212 51 G C 0.698 175.588 174.900 -0.017 0.000 1.166 51 G CA 0.464 45.547 45.100 -0.029 0.000 0.767 51 G HN 0.776 nan 8.290 nan 0.000 0.546 52 G N -0.919 107.845 108.800 -0.060 0.000 2.293 52 G HA2 0.154 4.124 3.960 0.016 0.000 0.282 52 G HA3 0.154 4.124 3.960 0.016 0.000 0.282 52 G C -1.067 173.758 174.900 -0.126 0.000 1.299 52 G CA -1.110 43.986 45.100 -0.008 0.000 1.018 52 G HN 0.123 nan 8.290 nan 0.000 0.478 53 F N 0.854 120.805 119.950 0.001 0.000 2.399 53 F HA 0.809 5.343 4.527 0.012 0.000 0.328 53 F C 1.123 176.925 175.800 0.003 0.000 1.084 53 F CA -0.159 57.843 58.000 0.003 0.000 1.053 53 F CB 1.606 40.609 39.000 0.005 0.000 1.209 53 F HN 0.623 nan 8.300 nan 0.000 0.502 54 I N -0.930 119.740 120.570 0.166 0.000 2.969 54 I HA 0.579 4.759 4.170 0.016 0.000 0.307 54 I C -1.188 174.992 176.117 0.105 0.000 1.149 54 I CA -1.250 60.109 61.300 0.098 0.000 1.008 54 I CB 2.143 40.165 38.000 0.036 0.000 1.232 54 I HN 0.170 nan 8.210 nan 0.000 0.435 55 K N 3.380 123.823 120.400 0.072 0.000 2.183 55 K HA 0.665 4.994 4.320 0.016 0.000 0.274 55 K C -0.681 175.936 176.600 0.027 0.000 1.009 55 K CA -0.401 55.926 56.287 0.066 0.000 0.888 55 K CB 1.982 34.520 32.500 0.064 0.000 1.078 55 K HN 0.670 nan 8.250 nan 0.000 0.459 56 V N 0.363 120.295 119.914 0.029 0.000 3.141 56 V HA 0.641 4.771 4.120 0.016 0.000 0.312 56 V C -0.458 175.612 176.094 -0.039 0.000 1.157 56 V CA -1.289 61.000 62.300 -0.018 0.000 1.041 56 V CB 2.108 33.936 31.823 0.008 0.000 1.071 56 V HN 0.627 nan 8.190 nan 0.000 0.441 57 R N 1.844 122.259 120.500 -0.141 0.000 2.338 57 R HA 0.528 4.877 4.340 0.016 0.000 0.317 57 R C -0.657 175.620 176.300 -0.038 0.000 0.968 57 R CA -0.509 55.450 56.100 -0.235 0.000 0.849 57 R CB 1.742 31.540 30.300 -0.838 0.000 1.128 57 R HN 0.952 nan 8.270 nan 0.000 0.448 58 Q N 2.751 122.571 119.800 0.034 0.000 2.271 58 Q HA 0.310 4.659 4.340 0.016 0.000 0.258 58 Q C -1.397 174.565 176.000 -0.063 0.000 0.936 58 Q CA -0.582 55.252 55.803 0.051 0.000 0.909 58 Q CB 1.184 29.967 28.738 0.076 0.000 1.253 58 Q HN 0.494 nan 8.270 nan 0.000 0.440 59 Y N 1.339 121.699 120.300 0.101 0.000 2.393 59 Y HA 0.385 4.943 4.550 0.013 0.000 0.341 59 Y C -0.427 175.513 175.900 0.066 0.000 0.988 59 Y CA -0.770 57.389 58.100 0.098 0.000 1.078 59 Y CB 1.856 40.359 38.460 0.071 0.000 1.203 59 Y HN 0.679 nan 8.280 nan 0.000 0.453 60 D N 1.577 122.092 120.400 0.191 0.000 2.272 60 D HA 0.199 4.849 4.640 0.016 0.000 0.247 60 D C -0.453 175.913 176.300 0.110 0.000 0.990 60 D CA -0.456 53.617 54.000 0.121 0.000 0.931 60 D CB 1.427 42.273 40.800 0.077 0.000 1.195 60 D HN 0.570 nan 8.370 nan 0.000 0.477 61 Q N 0.067 119.914 119.800 0.078 0.000 2.452 61 Q HA -0.166 4.183 4.340 0.016 0.000 0.318 61 Q C -0.710 175.326 176.000 0.058 0.000 1.386 61 Q CA 0.345 56.184 55.803 0.060 0.000 0.872 61 Q CB -0.606 28.162 28.738 0.051 0.000 1.151 61 Q HN 0.352 nan 8.270 nan 0.000 0.417 62 I N 1.218 121.823 120.570 0.058 0.000 2.353 62 I HA 0.200 4.379 4.170 0.016 0.000 0.293 62 I C 0.507 176.638 176.117 0.023 0.000 0.992 62 I CA -0.505 60.817 61.300 0.037 0.000 1.268 62 I CB 1.140 39.158 38.000 0.030 0.000 1.387 62 I HN 0.250 nan 8.210 nan 0.000 0.478 63 L N 8.264 129.496 121.223 0.014 0.000 2.331 63 L HA 0.487 4.836 4.340 0.016 0.000 0.278 63 L C -0.700 176.173 176.870 0.006 0.000 1.106 63 L CA 0.031 54.878 54.840 0.012 0.000 0.824 63 L CB 1.136 43.201 42.059 0.010 0.000 1.142 63 L HN 0.608 nan 8.230 nan 0.000 0.443 64 I N 4.879 125.456 120.570 0.012 0.000 2.571 64 I HA 0.294 4.474 4.170 0.016 0.000 0.289 64 I C -0.903 175.226 176.117 0.021 0.000 1.115 64 I CA -0.456 60.850 61.300 0.010 0.000 1.045 64 I CB 2.003 40.008 38.000 0.007 0.000 1.238 64 I HN 0.706 nan 8.210 nan 0.000 0.424 65 E N 8.410 128.622 120.200 0.020 0.000 2.134 65 E HA 0.432 4.791 4.350 0.016 0.000 0.278 65 E C -1.414 175.212 176.600 0.043 0.000 0.959 65 E CA -0.634 55.786 56.400 0.033 0.000 0.783 65 E CB 1.222 30.934 29.700 0.019 0.000 1.095 65 E HN 0.580 nan 8.360 nan 0.000 0.399 66 I N 4.264 124.878 120.570 0.073 0.000 2.354 66 I HA 0.161 4.340 4.170 0.016 0.000 0.286 66 I C 0.072 176.278 176.117 0.148 0.000 1.007 66 I CA -0.781 60.565 61.300 0.075 0.000 1.167 66 I CB 1.106 39.134 38.000 0.047 0.000 1.320 66 I HN 0.682 nan 8.210 nan 0.000 0.458 67 C N 5.512 124.881 119.300 0.115 0.000 4.028 67 C HA -0.155 4.314 4.460 0.016 0.000 0.300 67 C C 1.631 176.705 174.990 0.140 0.000 1.399 67 C CA 0.664 59.770 59.018 0.147 0.000 2.051 67 C CB -2.588 25.264 27.740 0.185 0.000 1.318 67 C HN 1.317 nan 8.230 nan 0.000 0.696 68 G N -0.650 108.169 108.800 0.031 0.000 2.184 68 G HA2 -0.254 3.715 3.960 0.016 0.000 0.264 68 G HA3 -0.254 3.715 3.960 0.016 0.000 0.264 68 G C -0.131 174.651 174.900 -0.197 0.000 0.975 68 G CA 0.625 45.669 45.100 -0.094 0.000 0.642 68 G HN 0.930 nan 8.290 nan 0.000 0.536 69 H N 0.746 119.818 119.070 0.002 0.000 2.541 69 H HA 0.348 4.913 4.556 0.015 0.000 0.316 69 H C 0.231 175.561 175.328 0.003 0.000 1.043 69 H CA -0.500 55.550 56.048 0.003 0.000 1.232 69 H CB 1.017 30.781 29.762 0.004 0.000 1.406 69 H HN 0.210 nan 8.280 nan 0.000 0.469 70 K N 1.925 122.375 120.400 0.083 0.000 2.249 70 K HA 0.548 4.878 4.320 0.016 0.000 0.280 70 K C -0.362 176.274 176.600 0.060 0.000 1.033 70 K CA -0.395 55.924 56.287 0.054 0.000 0.946 70 K CB 1.173 33.690 32.500 0.027 0.000 1.005 70 K HN 0.614 nan 8.250 nan 0.000 0.469 71 A N 3.566 126.413 122.820 0.045 0.000 2.475 71 A HA 0.677 5.006 4.320 0.016 0.000 0.301 71 A C -1.009 176.592 177.584 0.029 0.000 1.059 71 A CA -0.798 51.261 52.037 0.037 0.000 0.710 71 A CB 0.928 19.948 19.000 0.033 0.000 1.288 71 A HN 0.684 nan 8.150 nan 0.000 0.408 72 I N 1.794 122.381 120.570 0.027 0.000 2.468 72 I HA 0.647 4.827 4.170 0.016 0.000 0.285 72 I C 0.493 176.628 176.117 0.030 0.000 1.039 72 I CA -0.123 61.193 61.300 0.027 0.000 1.074 72 I CB 2.013 40.029 38.000 0.026 0.000 1.228 72 I HN 0.935 nan 8.210 nan 0.000 0.436 73 G N 3.280 112.101 108.800 0.035 0.000 2.570 73 G HA2 0.351 4.321 3.960 0.016 0.000 0.310 73 G HA3 0.351 4.321 3.960 0.016 0.000 0.310 73 G C -1.241 173.690 174.900 0.053 0.000 1.266 73 G CA -0.414 44.709 45.100 0.039 0.000 0.825 73 G HN 0.267 nan 8.290 nan 0.000 0.483 74 T N 0.582 115.169 114.554 0.054 0.000 2.794 74 T HA 0.513 4.872 4.350 0.016 0.000 0.296 74 T C -0.212 174.531 174.700 0.072 0.000 0.949 74 T CA 0.064 62.207 62.100 0.072 0.000 1.101 74 T CB 1.121 70.026 68.868 0.062 0.000 0.905 74 T HN 0.492 nan 8.240 nan 0.000 0.516 75 V N 5.272 125.248 119.914 0.103 0.000 2.604 75 V HA 0.488 4.618 4.120 0.016 0.000 0.305 75 V C -0.222 175.953 176.094 0.136 0.000 1.043 75 V CA -0.944 61.410 62.300 0.090 0.000 0.888 75 V CB 1.772 33.632 31.823 0.061 0.000 0.995 75 V HN 0.715 nan 8.190 nan 0.000 0.429 76 L N 4.468 125.745 121.223 0.091 0.000 2.325 76 L HA 0.733 5.083 4.340 0.016 0.000 0.278 76 L C -0.742 176.167 176.870 0.066 0.000 1.023 76 L CA -0.876 54.019 54.840 0.091 0.000 0.811 76 L CB 1.941 44.032 42.059 0.053 0.000 1.249 76 L HN 0.328 nan 8.230 nan 0.000 0.431 77 V N 1.632 121.587 119.914 0.067 0.000 2.487 77 V HA 0.922 5.051 4.120 0.016 0.000 0.298 77 V C 0.306 176.379 176.094 -0.034 0.000 1.028 77 V CA -0.217 62.090 62.300 0.012 0.000 0.860 77 V CB 1.340 33.176 31.823 0.022 0.000 0.991 77 V HN 1.009 nan 8.190 nan 0.000 0.427 78 G N 4.873 113.651 108.800 -0.037 0.000 2.490 78 G HA2 0.520 4.489 3.960 0.016 0.000 0.308 78 G HA3 0.520 4.489 3.960 0.016 0.000 0.308 78 G C -3.177 171.703 174.900 -0.033 0.000 1.286 78 G CA -0.615 44.460 45.100 -0.043 0.000 0.825 78 G HN 0.415 nan 8.290 nan 0.000 0.479 79 P HA 0.223 nan 4.420 nan 0.000 0.244 79 P C -0.242 177.046 177.300 -0.020 0.000 1.769 79 P CA 0.406 63.493 63.100 -0.022 0.000 1.102 79 P CB 0.280 31.971 31.700 -0.016 0.000 1.937 80 T N 2.317 116.858 114.554 -0.022 0.000 2.895 80 T HA 0.424 4.783 4.350 0.016 0.000 0.283 80 T C -1.484 173.204 174.700 -0.021 0.000 1.014 80 T CA -2.181 59.906 62.100 -0.022 0.000 1.037 80 T CB 1.011 69.865 68.868 -0.022 0.000 1.006 80 T HN -0.050 nan 8.240 nan 0.000 0.468 81 P HA 0.045 nan 4.420 nan 0.000 0.216 81 P C -0.060 177.229 177.300 -0.017 0.000 1.150 81 P CA 0.740 63.829 63.100 -0.018 0.000 0.837 81 P CB 0.028 31.717 31.700 -0.019 0.000 0.786 82 V N -5.909 113.994 119.914 -0.019 0.000 3.216 82 V HA 0.471 4.600 4.120 0.016 0.000 0.302 82 V C -1.065 175.018 176.094 -0.018 0.000 1.286 82 V CA -1.429 60.860 62.300 -0.017 0.000 1.048 82 V CB 1.718 33.531 31.823 -0.016 0.000 1.081 82 V HN -0.258 nan 8.190 nan 0.000 0.442 83 N N 1.574 120.264 118.700 -0.017 0.000 2.483 83 N HA 0.488 5.238 4.740 0.016 0.000 0.264 83 N C -0.783 174.718 175.510 -0.015 0.000 1.197 83 N CA 0.299 53.339 53.050 -0.017 0.000 0.927 83 N CB 1.041 39.518 38.487 -0.016 0.000 1.065 83 N HN 0.702 nan 8.380 nan 0.000 0.461 84 I N 3.206 123.766 120.570 -0.015 0.000 2.406 84 I HA 0.285 4.465 4.170 0.016 0.000 0.290 84 I C -0.204 175.906 176.117 -0.012 0.000 0.999 84 I CA -0.725 60.565 61.300 -0.015 0.000 1.124 84 I CB 1.627 39.615 38.000 -0.019 0.000 1.289 84 I HN 0.164 nan 8.210 nan 0.000 0.441 85 I N 5.655 126.218 120.570 -0.012 0.000 2.307 85 I HA 0.361 4.540 4.170 0.016 0.000 0.289 85 I C 0.835 176.945 176.117 -0.012 0.000 1.021 85 I CA 0.044 61.339 61.300 -0.009 0.000 1.224 85 I CB 0.610 38.604 38.000 -0.010 0.000 1.376 85 I HN 0.609 nan 8.210 nan 0.000 0.470 86 G N 5.685 114.480 108.800 -0.008 0.000 2.557 86 G HA2 0.367 4.337 3.960 0.016 0.000 0.302 86 G HA3 0.367 4.337 3.960 0.016 0.000 0.302 86 G C 0.913 175.808 174.900 -0.008 0.000 1.311 86 G CA -0.522 44.572 45.100 -0.010 0.000 1.030 86 G HN 0.564 nan 8.290 nan 0.000 0.509 87 R N -0.369 120.127 120.500 -0.008 0.000 2.127 87 R HA -0.177 4.173 4.340 0.016 0.000 0.238 87 R C 2.385 178.684 176.300 -0.002 0.000 1.134 87 R CA 1.803 57.899 56.100 -0.006 0.000 0.975 87 R CB -0.411 29.887 30.300 -0.005 0.000 0.865 87 R HN 0.797 nan 8.270 nan 0.000 0.447 88 N N 0.474 119.176 118.700 0.003 0.000 2.149 88 N HA -0.178 4.571 4.740 0.016 0.000 0.188 88 N C 1.557 177.071 175.510 0.007 0.000 1.019 88 N CA 1.222 54.277 53.050 0.008 0.000 0.857 88 N CB -0.216 38.279 38.487 0.014 0.000 0.997 88 N HN 0.199 nan 8.380 nan 0.000 0.426 89 L N -0.413 120.812 121.223 0.004 0.000 2.408 89 L HA 0.205 4.555 4.340 0.016 0.000 0.215 89 L C 2.071 178.936 176.870 -0.009 0.000 1.081 89 L CA 0.047 54.889 54.840 0.002 0.000 0.840 89 L CB -0.150 41.912 42.059 0.005 0.000 1.002 89 L HN 0.211 nan 8.230 nan 0.000 0.468 90 L N 0.149 121.363 121.223 -0.014 0.000 2.083 90 L HA -0.178 4.171 4.340 0.016 0.000 0.209 90 L C 2.796 179.650 176.870 -0.027 0.000 1.083 90 L CA 1.950 56.774 54.840 -0.027 0.000 0.752 90 L CB -0.888 41.157 42.059 -0.024 0.000 0.899 90 L HN 0.438 nan 8.230 nan 0.000 0.433 91 T N -3.670 110.875 114.554 -0.015 0.000 2.867 91 T HA -0.188 4.171 4.350 0.016 0.000 0.268 91 T C 1.748 176.443 174.700 -0.009 0.000 1.057 91 T CA 0.808 62.901 62.100 -0.011 0.000 1.136 91 T CB -0.196 68.670 68.868 -0.003 0.000 0.874 91 T HN 0.368 nan 8.240 nan 0.000 0.466 92 Q N 0.949 120.746 119.800 -0.005 0.000 2.119 92 Q HA 0.082 4.431 4.340 0.016 0.000 0.201 92 Q C 2.377 178.377 176.000 0.001 0.000 0.972 92 Q CA 1.437 57.242 55.803 0.004 0.000 0.847 92 Q CB -0.403 28.342 28.738 0.013 0.000 0.903 92 Q HN 0.841 nan 8.270 nan 0.000 0.433 93 I N -3.788 116.765 120.570 -0.028 0.000 3.684 93 I HA 0.325 4.504 4.170 0.016 0.000 0.304 93 I C 0.807 176.858 176.117 -0.111 0.000 1.278 93 I CA 0.565 61.817 61.300 -0.079 0.000 1.272 93 I CB -0.121 37.777 38.000 -0.170 0.000 1.029 93 I HN 0.154 nan 8.210 nan 0.000 0.458 94 G N 1.507 110.273 108.800 -0.058 0.000 2.182 94 G HA2 -0.297 3.673 3.960 0.016 0.000 0.248 94 G HA3 -0.297 3.673 3.960 0.016 0.000 0.248 94 G C 0.170 175.036 174.900 -0.058 0.000 1.042 94 G CA 0.080 45.153 45.100 -0.046 0.000 0.775 94 G HN 0.588 nan 8.290 nan 0.000 0.501 95 C N 1.842 121.104 119.300 -0.064 0.000 2.514 95 C HA 0.827 5.297 4.460 0.016 0.000 0.392 95 C C 1.156 176.129 174.990 -0.028 0.000 1.294 95 C CA 0.787 59.772 59.018 -0.055 0.000 1.957 95 C CB -0.275 27.429 27.740 -0.060 0.000 2.541 95 C HN 1.105 nan 8.230 nan 0.000 0.569 96 T N 4.477 119.020 114.554 -0.018 0.000 2.901 96 T HA 0.605 4.965 4.350 0.016 0.000 0.293 96 T C -0.921 173.786 174.700 0.012 0.000 1.084 96 T CA -0.805 61.294 62.100 -0.002 0.000 1.008 96 T CB 1.021 69.888 68.868 -0.003 0.000 1.170 96 T HN 0.603 nan 8.240 nan 0.000 0.509 97 L N 2.035 123.279 121.223 0.035 0.000 2.309 97 L HA 0.569 4.919 4.340 0.016 0.000 0.282 97 L C -0.185 176.749 176.870 0.107 0.000 1.036 97 L CA -0.881 54.004 54.840 0.075 0.000 0.806 97 L CB 1.162 43.281 42.059 0.100 0.000 1.220 97 L HN 0.697 nan 8.230 nan 0.000 0.429 98 N N 3.995 122.775 118.700 0.133 0.000 2.249 98 N HA 0.663 5.413 4.740 0.016 0.000 0.296 98 N C -1.195 174.453 175.510 0.229 0.000 1.051 98 N CA -0.304 52.805 53.050 0.098 0.000 0.815 98 N CB 2.925 41.432 38.487 0.033 0.000 1.487 98 N HN 0.415 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.942 119.950 -0.014 0.000 2.286 99 F HA 0.000 4.536 4.527 0.016 0.000 0.279 99 F CA 0.000 57.992 58.000 -0.013 0.000 1.383 99 F CB 0.000 38.986 39.000 -0.023 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574