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 1hps_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 0.000 177.306 177.300 0.010 0.000 1.155 1 P CA 0.000 63.108 63.100 0.013 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 Q N 0.888 120.701 119.800 0.020 0.000 2.390 2 Q HA 0.510 4.842 4.340 -0.012 0.000 0.249 2 Q C -0.402 175.617 176.000 0.032 0.000 0.996 2 Q CA 0.046 55.866 55.803 0.028 0.000 0.899 2 Q CB 0.447 29.205 28.738 0.035 0.000 1.216 2 Q HN 0.300 nan 8.270 nan 0.000 0.465 3 I N 3.046 123.633 120.570 0.028 0.000 2.321 3 I HA 0.294 4.457 4.170 -0.012 0.000 0.291 3 I C 0.627 176.776 176.117 0.053 0.000 0.998 3 I CA -0.673 60.648 61.300 0.034 0.000 1.227 3 I CB 1.359 39.368 38.000 0.014 0.000 1.368 3 I HN 0.564 nan 8.210 nan 0.000 0.466 4 T N 3.583 118.192 114.554 0.091 0.000 2.810 4 T HA 0.501 4.843 4.350 -0.012 0.000 0.277 4 T C 0.440 175.195 174.700 0.091 0.000 0.973 4 T CA -0.674 61.504 62.100 0.129 0.000 0.949 4 T CB 1.446 70.478 68.868 0.272 0.000 1.075 4 T HN 0.481 nan 8.240 nan 0.000 0.537 5 L N -0.555 120.670 121.223 0.003 0.000 3.066 5 L HA 0.328 4.661 4.340 -0.012 0.000 0.265 5 L C 0.824 177.604 176.870 -0.150 0.000 1.232 5 L CA -0.520 54.268 54.840 -0.086 0.000 1.031 5 L CB -0.146 41.824 42.059 -0.149 0.000 1.379 5 L HN 0.732 nan 8.230 nan 0.000 0.563 6 W N 0.233 121.528 121.300 -0.009 0.000 2.525 6 W HA -0.022 4.631 4.660 -0.012 0.000 0.259 6 W C 1.176 177.689 176.519 -0.010 0.000 1.253 6 W CA 0.278 57.617 57.345 -0.009 0.000 1.262 6 W CB 0.086 29.542 29.460 -0.006 0.000 1.122 6 W HN 0.148 nan 8.180 nan 0.000 0.607 7 Q N -0.228 119.670 119.800 0.164 0.000 2.399 7 Q HA 0.353 4.686 4.340 -0.012 0.000 0.276 7 Q C -0.189 175.835 176.000 0.040 0.000 1.098 7 Q CA -1.168 54.692 55.803 0.094 0.000 0.827 7 Q CB 1.475 30.268 28.738 0.091 0.000 1.386 7 Q HN -0.013 nan 8.270 nan 0.000 0.443 8 R N 2.211 122.724 120.500 0.021 0.000 2.522 8 R HA 0.078 4.411 4.340 -0.012 0.000 0.284 8 R C -1.814 174.490 176.300 0.006 0.000 1.032 8 R CA -0.905 55.196 56.100 0.002 0.000 1.049 8 R CB -0.054 30.245 30.300 -0.001 0.000 0.956 8 R HN 0.242 nan 8.270 nan 0.000 0.422 9 P HA -0.002 nan 4.420 nan 0.000 0.259 9 P C -0.785 176.512 177.300 -0.005 0.000 1.635 9 P CA 0.398 63.497 63.100 -0.002 0.000 1.199 9 P CB 0.160 31.854 31.700 -0.011 0.000 1.850 10 L N 3.245 124.468 121.223 -0.000 0.000 2.289 10 L HA 0.496 4.829 4.340 -0.012 0.000 0.285 10 L C 0.560 177.427 176.870 -0.006 0.000 1.049 10 L CA -0.703 54.135 54.840 -0.003 0.000 0.804 10 L CB 1.845 43.904 42.059 0.000 0.000 1.195 10 L HN 0.079 nan 8.230 nan 0.000 0.428 11 V N 1.536 121.444 119.914 -0.010 0.000 3.141 11 V HA 0.485 4.597 4.120 -0.012 0.000 0.312 11 V C -0.258 175.831 176.094 -0.007 0.000 1.157 11 V CA -0.424 61.869 62.300 -0.012 0.000 1.041 11 V CB 2.967 34.774 31.823 -0.025 0.000 1.071 11 V HN 0.761 nan 8.190 nan 0.000 0.441 12 T N 4.861 119.413 114.554 -0.003 0.000 2.806 12 T HA 0.613 4.955 4.350 -0.012 0.000 0.290 12 T C -0.307 174.395 174.700 0.004 0.000 0.966 12 T CA 0.038 62.139 62.100 0.002 0.000 1.060 12 T CB 0.409 69.281 68.868 0.007 0.000 0.927 12 T HN 0.611 nan 8.240 nan 0.000 0.485 13 I N -0.223 120.348 120.570 0.001 0.000 2.740 13 I HA 0.777 4.940 4.170 -0.012 0.000 0.303 13 I C -0.680 175.437 176.117 0.001 0.000 1.044 13 I CA -1.291 60.011 61.300 0.003 0.000 1.064 13 I CB 2.252 40.250 38.000 -0.003 0.000 1.249 13 I HN 0.386 nan 8.210 nan 0.000 0.433 14 K N 5.671 126.073 120.400 0.003 0.000 2.413 14 K HA 0.780 5.092 4.320 -0.012 0.000 0.257 14 K C -1.747 174.850 176.600 -0.006 0.000 0.946 14 K CA -0.479 55.807 56.287 -0.001 0.000 0.823 14 K CB 1.491 33.994 32.500 0.005 0.000 1.109 14 K HN 0.763 nan 8.250 nan 0.000 0.427 15 I N 1.508 122.067 120.570 -0.017 0.000 2.752 15 I HA 0.380 4.543 4.170 -0.012 0.000 0.295 15 I C 0.579 176.673 176.117 -0.038 0.000 1.219 15 I CA -0.995 60.288 61.300 -0.029 0.000 1.030 15 I CB 2.204 40.178 38.000 -0.044 0.000 1.259 15 I HN 0.699 nan 8.210 nan 0.000 0.423 16 G N 3.167 111.941 108.800 -0.044 0.000 2.379 16 G HA2 0.094 4.047 3.960 -0.012 0.000 0.297 16 G HA3 0.094 4.047 3.960 -0.012 0.000 0.297 16 G C 1.059 175.941 174.900 -0.031 0.000 1.004 16 G CA 0.850 45.922 45.100 -0.047 0.000 0.921 16 G HN 2.223 nan 8.290 nan 0.000 0.511 17 G N -2.313 106.475 108.800 -0.020 0.000 2.148 17 G HA2 -0.161 3.792 3.960 -0.012 0.000 0.254 17 G HA3 -0.161 3.792 3.960 -0.012 0.000 0.254 17 G C 0.097 174.989 174.900 -0.013 0.000 0.981 17 G CA 1.167 46.259 45.100 -0.013 0.000 0.670 17 G HN 1.303 nan 8.290 nan 0.000 0.528 18 Q N -1.311 118.479 119.800 -0.016 0.000 2.451 18 Q HA 0.789 5.122 4.340 -0.012 0.000 0.281 18 Q C -1.014 174.978 176.000 -0.013 0.000 1.099 18 Q CA -1.168 54.626 55.803 -0.015 0.000 0.806 18 Q CB 1.961 30.687 28.738 -0.021 0.000 1.419 18 Q HN 0.088 nan 8.270 nan 0.000 0.427 19 L N 1.837 123.054 121.223 -0.011 0.000 2.317 19 L HA 0.573 4.906 4.340 -0.012 0.000 0.281 19 L C -0.845 176.019 176.870 -0.010 0.000 1.024 19 L CA -0.344 54.491 54.840 -0.008 0.000 0.810 19 L CB 1.157 43.214 42.059 -0.004 0.000 1.240 19 L HN 0.475 nan 8.230 nan 0.000 0.427 20 K N 2.536 122.931 120.400 -0.010 0.000 2.523 20 K HA 0.451 4.764 4.320 -0.012 0.000 0.257 20 K C -0.932 175.663 176.600 -0.008 0.000 0.932 20 K CA -0.684 55.596 56.287 -0.011 0.000 0.812 20 K CB 2.310 34.801 32.500 -0.015 0.000 1.326 20 K HN 0.449 nan 8.250 nan 0.000 0.433 21 E N 0.741 120.937 120.200 -0.008 0.000 2.277 21 E HA 0.600 4.943 4.350 -0.012 0.000 0.274 21 E C -0.857 175.738 176.600 -0.008 0.000 1.022 21 E CA -0.590 55.806 56.400 -0.006 0.000 0.853 21 E CB 1.569 31.266 29.700 -0.004 0.000 1.086 21 E HN 0.621 nan 8.360 nan 0.000 0.397 22 A N 2.745 125.560 122.820 -0.009 0.000 2.435 22 A HA 0.476 4.789 4.320 -0.012 0.000 0.304 22 A C -1.478 176.100 177.584 -0.011 0.000 1.064 22 A CA -0.726 51.305 52.037 -0.010 0.000 0.727 22 A CB 1.090 20.084 19.000 -0.010 0.000 1.284 22 A HN 0.508 nan 8.150 nan 0.000 0.415 23 L N 1.919 123.135 121.223 -0.011 0.000 2.290 23 L HA 0.433 4.765 4.340 -0.012 0.000 0.284 23 L C -0.842 176.019 176.870 -0.014 0.000 1.078 23 L CA -0.423 54.410 54.840 -0.012 0.000 0.815 23 L CB 0.579 42.630 42.059 -0.013 0.000 1.162 23 L HN 0.553 nan 8.230 nan 0.000 0.435 24 L N 5.340 126.554 121.223 -0.016 0.000 2.385 24 L HA 0.256 4.589 4.340 -0.012 0.000 0.281 24 L C -0.160 176.700 176.870 -0.017 0.000 1.106 24 L CA 0.427 55.257 54.840 -0.017 0.000 0.856 24 L CB 0.085 42.131 42.059 -0.022 0.000 1.186 24 L HN 0.574 nan 8.230 nan 0.000 0.453 25 D N 2.158 122.549 120.400 -0.014 0.000 2.464 25 D HA 0.129 4.762 4.640 -0.012 0.000 0.243 25 D C 0.987 177.279 176.300 -0.013 0.000 1.104 25 D CA -0.153 53.838 54.000 -0.015 0.000 0.883 25 D CB 1.266 42.058 40.800 -0.013 0.000 1.050 25 D HN 0.479 nan 8.370 nan 0.000 0.524 26 T N 1.553 116.097 114.554 -0.016 0.000 2.977 26 T HA -0.011 4.332 4.350 -0.012 0.000 0.271 26 T C 1.507 176.200 174.700 -0.012 0.000 1.105 26 T CA 1.245 63.338 62.100 -0.012 0.000 1.116 26 T CB 0.138 68.996 68.868 -0.017 0.000 0.878 26 T HN 0.499 nan 8.240 nan 0.000 0.509 27 G N 0.017 108.808 108.800 -0.016 0.000 3.141 27 G HA2 0.497 4.449 3.960 -0.012 0.000 0.218 27 G HA3 0.497 4.449 3.960 -0.012 0.000 0.218 27 G C 0.190 175.085 174.900 -0.008 0.000 1.170 27 G CA 0.144 45.235 45.100 -0.015 0.000 0.769 27 G HN 0.549 nan 8.290 nan 0.000 0.546 28 A N 0.279 123.096 122.820 -0.005 0.000 2.287 28 A HA 0.525 4.838 4.320 -0.012 0.000 0.317 28 A C 0.690 178.277 177.584 0.005 0.000 1.220 28 A CA -0.540 51.497 52.037 0.000 0.000 0.835 28 A CB 0.945 19.945 19.000 -0.000 0.000 1.180 28 A HN 0.085 nan 8.150 nan 0.000 0.500 29 D N 1.113 121.517 120.400 0.008 0.000 2.178 29 D HA -0.069 4.564 4.640 -0.012 0.000 0.202 29 D C -0.119 176.188 176.300 0.013 0.000 0.974 29 D CA 1.414 55.420 54.000 0.010 0.000 0.841 29 D CB 0.360 41.167 40.800 0.012 0.000 0.953 29 D HN 0.627 nan 8.370 nan 0.000 0.478 30 D N -0.021 120.388 120.400 0.014 0.000 2.374 30 D HA 0.220 4.853 4.640 -0.012 0.000 0.239 30 D C -0.374 175.935 176.300 0.016 0.000 0.991 30 D CA -0.283 53.727 54.000 0.018 0.000 0.960 30 D CB 1.884 42.697 40.800 0.022 0.000 1.284 30 D HN -0.268 nan 8.370 nan 0.000 0.512 31 T N 0.668 115.233 114.554 0.020 0.000 2.728 31 T HA 0.350 4.692 4.350 -0.012 0.000 0.296 31 T C -0.355 174.355 174.700 0.018 0.000 0.940 31 T CA -0.411 61.699 62.100 0.016 0.000 1.013 31 T CB 0.692 69.572 68.868 0.019 0.000 0.912 31 T HN 0.135 nan 8.240 nan 0.000 0.484 32 V N 6.866 126.785 119.914 0.010 0.000 2.525 32 V HA 0.615 4.728 4.120 -0.012 0.000 0.299 32 V C -1.206 174.886 176.094 -0.002 0.000 1.034 32 V CA -0.846 61.459 62.300 0.008 0.000 0.863 32 V CB 0.978 32.806 31.823 0.008 0.000 0.999 32 V HN 0.772 nan 8.190 nan 0.000 0.423 33 L N 6.090 127.309 121.223 -0.006 0.000 2.331 33 L HA 0.624 4.956 4.340 -0.012 0.000 0.275 33 L C 0.389 177.245 176.870 -0.023 0.000 1.022 33 L CA -0.796 54.033 54.840 -0.017 0.000 0.812 33 L CB 1.926 43.969 42.059 -0.027 0.000 1.257 33 L HN 0.757 nan 8.230 nan 0.000 0.435 34 E N 0.940 121.124 120.200 -0.025 0.000 2.373 34 E HA 0.058 4.401 4.350 -0.012 0.000 0.267 34 E C -0.517 176.061 176.600 -0.036 0.000 1.032 34 E CA -0.755 55.628 56.400 -0.028 0.000 0.889 34 E CB 0.717 30.402 29.700 -0.025 0.000 0.984 34 E HN 0.368 nan 8.360 nan 0.000 0.425 35 E N 2.194 122.371 120.200 -0.039 0.000 3.495 35 E HA -0.166 4.176 4.350 -0.012 0.000 0.272 35 E C -0.486 176.087 176.600 -0.044 0.000 0.845 35 E CA 1.039 57.412 56.400 -0.045 0.000 0.974 35 E CB 0.102 29.777 29.700 -0.041 0.000 0.919 35 E HN 0.566 nan 8.360 nan 0.000 0.556 36 M N 2.010 121.577 119.600 -0.054 0.000 2.644 36 M HA 0.375 4.847 4.480 -0.012 0.000 0.273 36 M C -1.183 175.082 176.300 -0.058 0.000 1.253 36 M CA -0.745 54.522 55.300 -0.054 0.000 0.852 36 M CB 1.803 34.365 32.600 -0.063 0.000 1.708 36 M HN 0.359 nan 8.290 nan 0.000 0.471 37 S N 2.473 118.147 115.700 -0.044 0.000 2.465 37 S HA 0.590 5.053 4.470 -0.012 0.000 0.280 37 S C -0.766 173.789 174.600 -0.074 0.000 1.232 37 S CA -0.567 57.614 58.200 -0.033 0.000 1.066 37 S CB 0.434 63.627 63.200 -0.012 0.000 0.929 37 S HN 0.614 nan 8.310 nan 0.000 0.494 38 L N 4.145 125.304 121.223 -0.106 0.000 2.422 38 L HA 0.690 5.023 4.340 -0.012 0.000 0.264 38 L C -2.543 174.268 176.870 -0.100 0.000 0.984 38 L CA -1.614 53.091 54.840 -0.225 0.000 0.819 38 L CB 2.197 43.915 42.059 -0.568 0.000 1.330 38 L HN 0.589 nan 8.230 nan 0.000 0.410 39 P HA 0.634 nan 4.420 nan 0.000 0.288 39 P C -0.236 177.232 177.300 0.280 0.000 1.267 39 P CA 0.093 63.267 63.100 0.122 0.000 0.815 39 P CB 1.606 33.345 31.700 0.064 0.000 0.989 40 G N 2.429 111.390 108.800 0.268 0.000 2.757 40 G HA2 -0.132 3.821 3.960 -0.012 0.000 0.638 40 G HA3 -0.132 3.821 3.960 -0.012 0.000 0.638 40 G C -0.311 174.727 174.900 0.229 0.000 1.344 40 G CA -0.398 44.835 45.100 0.221 0.000 0.855 40 G HN 1.009 nan 8.290 nan 0.000 0.537 41 R N -0.198 120.301 120.500 -0.001 0.000 2.817 41 R HA 0.478 4.811 4.340 -0.012 0.000 0.264 41 R C 0.880 177.020 176.300 -0.266 0.000 1.009 41 R CA 0.837 56.785 56.100 -0.254 0.000 1.133 41 R CB 0.361 30.520 30.300 -0.235 0.000 1.013 41 R HN 1.318 nan 8.270 nan 0.000 0.453 42 W N -1.650 119.440 121.300 -0.349 0.000 2.962 42 W HA 0.625 5.281 4.660 -0.007 0.000 0.405 42 W C -1.506 174.857 176.519 -0.260 0.000 1.121 42 W CA -1.234 55.793 57.345 -0.530 0.000 1.164 42 W CB 0.928 29.878 29.460 -0.850 0.000 1.489 42 W HN 0.429 nan 8.180 nan 0.000 0.599 43 K N 0.788 121.381 120.400 0.320 0.000 2.501 43 K HA 0.443 4.756 4.320 -0.012 0.000 0.252 43 K C -2.723 174.081 176.600 0.340 0.000 0.934 43 K CA -1.716 54.724 56.287 0.256 0.000 0.797 43 K CB 2.620 35.165 32.500 0.075 0.000 1.270 43 K HN -0.124 nan 8.250 nan 0.000 0.431 44 P HA -0.019 nan 4.420 nan 0.000 0.266 44 P C -1.395 175.959 177.300 0.090 0.000 1.186 44 P CA 0.091 63.294 63.100 0.171 0.000 0.767 44 P CB 0.457 32.250 31.700 0.155 0.000 0.820 45 K N 2.061 122.493 120.400 0.053 0.000 2.598 45 K HA 0.541 4.853 4.320 -0.012 0.000 0.271 45 K C -1.769 174.850 176.600 0.031 0.000 0.947 45 K CA -0.658 55.650 56.287 0.035 0.000 0.854 45 K CB 1.368 33.888 32.500 0.034 0.000 1.401 45 K HN 0.354 nan 8.250 nan 0.000 0.415 46 M N 4.871 124.488 119.600 0.029 0.000 2.602 46 M HA 0.608 5.080 4.480 -0.012 0.000 0.312 46 M C -0.992 175.335 176.300 0.045 0.000 1.181 46 M CA -0.911 54.417 55.300 0.047 0.000 0.910 46 M CB 1.677 34.291 32.600 0.025 0.000 1.723 46 M HN 0.623 nan 8.290 nan 0.000 0.459 47 I N -0.777 119.834 120.570 0.068 0.000 2.969 47 I HA 0.969 5.132 4.170 -0.012 0.000 0.307 47 I C -0.604 175.564 176.117 0.085 0.000 1.149 47 I CA -0.933 60.400 61.300 0.056 0.000 1.008 47 I CB 2.208 40.232 38.000 0.041 0.000 1.232 47 I HN 0.666 nan 8.210 nan 0.000 0.435 48 G N 0.986 109.828 108.800 0.069 0.000 2.453 48 G HA2 0.808 4.761 3.960 -0.012 0.000 0.323 48 G HA3 0.808 4.761 3.960 -0.012 0.000 0.323 48 G C -0.785 174.146 174.900 0.051 0.000 1.198 48 G CA -0.629 44.522 45.100 0.085 0.000 0.959 48 G HN 1.149 nan 8.290 nan 0.000 0.482 49 G N -0.639 108.188 108.800 0.044 0.000 2.706 49 G HA2 0.496 4.448 3.960 -0.012 0.000 0.307 49 G HA3 0.496 4.448 3.960 -0.012 0.000 0.307 49 G C -0.873 174.035 174.900 0.014 0.000 1.307 49 G CA -0.937 44.175 45.100 0.021 0.000 0.790 49 G HN 0.709 nan 8.290 nan 0.000 0.503 50 I N 1.030 121.601 120.570 0.002 0.000 2.710 50 I HA 0.280 4.443 4.170 -0.012 0.000 0.286 50 I C 1.624 177.733 176.117 -0.013 0.000 1.181 50 I CA 2.181 63.479 61.300 -0.004 0.000 1.430 50 I CB 0.989 38.983 38.000 -0.010 0.000 1.367 50 I HN 1.270 nan 8.210 nan 0.000 0.577 51 G N 3.754 112.545 108.800 -0.015 0.000 2.299 51 G HA2 -0.126 3.826 3.960 -0.012 0.000 0.237 51 G HA3 -0.126 3.826 3.960 -0.012 0.000 0.237 51 G C 0.453 175.322 174.900 -0.052 0.000 1.027 51 G CA -0.098 44.981 45.100 -0.034 0.000 0.619 51 G HN 1.565 nan 8.290 nan 0.000 0.513 52 G N -1.142 107.641 108.800 -0.027 0.000 2.320 52 G HA2 0.560 4.512 3.960 -0.012 0.000 0.274 52 G HA3 0.560 4.512 3.960 -0.012 0.000 0.274 52 G C -0.470 174.443 174.900 0.022 0.000 1.324 52 G CA -0.091 44.988 45.100 -0.035 0.000 0.957 52 G HN 1.712 nan 8.290 nan 0.000 0.481 53 F N 0.201 120.147 119.950 -0.007 0.000 2.450 53 F HA 0.883 5.403 4.527 -0.011 0.000 0.332 53 F C 0.283 176.078 175.800 -0.009 0.000 1.093 53 F CA -1.476 56.520 58.000 -0.007 0.000 1.003 53 F CB 1.227 40.224 39.000 -0.005 0.000 1.151 53 F HN 0.681 nan 8.300 nan 0.000 0.474 54 I N -0.079 120.592 120.570 0.168 0.000 2.828 54 I HA 0.613 4.776 4.170 -0.012 0.000 0.302 54 I C -1.081 175.112 176.117 0.127 0.000 1.101 54 I CA -1.376 59.973 61.300 0.081 0.000 1.031 54 I CB 2.140 40.145 38.000 0.007 0.000 1.231 54 I HN 0.335 nan 8.210 nan 0.000 0.427 55 K N 3.849 124.303 120.400 0.090 0.000 2.143 55 K HA 0.663 4.976 4.320 -0.012 0.000 0.272 55 K C -0.362 176.241 176.600 0.006 0.000 1.001 55 K CA -0.559 55.765 56.287 0.061 0.000 0.915 55 K CB 2.054 34.583 32.500 0.048 0.000 1.047 55 K HN 0.695 nan 8.250 nan 0.000 0.458 56 V N -1.070 118.836 119.914 -0.014 0.000 3.130 56 V HA 0.544 4.657 4.120 -0.012 0.000 0.310 56 V C -0.280 175.748 176.094 -0.109 0.000 1.158 56 V CA -1.369 60.899 62.300 -0.052 0.000 1.029 56 V CB 2.101 33.915 31.823 -0.015 0.000 1.057 56 V HN 0.632 nan 8.190 nan 0.000 0.436 57 R N 1.913 122.304 120.500 -0.181 0.000 2.296 57 R HA 0.283 4.616 4.340 -0.012 0.000 0.327 57 R C -0.257 175.990 176.300 -0.088 0.000 1.137 57 R CA -0.438 55.458 56.100 -0.340 0.000 1.020 57 R CB 0.644 30.668 30.300 -0.460 0.000 1.110 57 R HN 0.715 nan 8.270 nan 0.000 0.499 58 Q N 3.546 123.330 119.800 -0.027 0.000 2.359 58 Q HA -0.013 4.320 4.340 -0.012 0.000 0.249 58 Q C -1.217 174.770 176.000 -0.022 0.000 1.181 58 Q CA 0.423 56.242 55.803 0.027 0.000 0.897 58 Q CB 0.137 28.902 28.738 0.046 0.000 1.424 58 Q HN 0.395 nan 8.270 nan 0.000 0.478 59 Y N 2.574 122.926 120.300 0.087 0.000 2.326 59 Y HA 0.244 4.790 4.550 -0.006 0.000 0.337 59 Y C 0.268 176.209 175.900 0.068 0.000 1.023 59 Y CA -0.263 57.896 58.100 0.098 0.000 1.143 59 Y CB 1.171 39.674 38.460 0.071 0.000 1.183 59 Y HN 0.442 nan 8.280 nan 0.000 0.485 60 D N 2.201 122.721 120.400 0.200 0.000 2.423 60 D HA 0.182 4.815 4.640 -0.012 0.000 0.235 60 D C -0.688 175.690 176.300 0.130 0.000 1.011 60 D CA -0.822 53.258 54.000 0.132 0.000 0.963 60 D CB 1.823 42.669 40.800 0.077 0.000 1.349 60 D HN 0.526 nan 8.370 nan 0.000 0.508 61 Q N 0.412 120.266 119.800 0.090 0.000 2.453 61 Q HA -0.176 4.157 4.340 -0.012 0.000 0.330 61 Q C -1.371 174.674 176.000 0.075 0.000 1.417 61 Q CA 0.410 56.255 55.803 0.070 0.000 0.902 61 Q CB -0.884 27.888 28.738 0.057 0.000 1.154 61 Q HN 0.300 nan 8.270 nan 0.000 0.395 62 I N 1.913 122.527 120.570 0.074 0.000 2.354 62 I HA 0.299 4.462 4.170 -0.012 0.000 0.292 62 I C 0.155 176.291 176.117 0.032 0.000 0.989 62 I CA -0.907 60.425 61.300 0.054 0.000 1.188 62 I CB 1.240 39.270 38.000 0.051 0.000 1.342 62 I HN 0.393 nan 8.210 nan 0.000 0.457 63 L N 8.066 129.302 121.223 0.020 0.000 2.319 63 L HA 0.479 4.811 4.340 -0.012 0.000 0.280 63 L C -0.574 176.301 176.870 0.008 0.000 1.099 63 L CA 0.488 55.338 54.840 0.016 0.000 0.828 63 L CB 0.287 42.354 42.059 0.014 0.000 1.150 63 L HN 0.366 nan 8.230 nan 0.000 0.442 64 I N 4.646 125.225 120.570 0.014 0.000 2.498 64 I HA 0.315 4.477 4.170 -0.012 0.000 0.290 64 I C -0.632 175.499 176.117 0.024 0.000 1.032 64 I CA -0.629 60.679 61.300 0.012 0.000 1.073 64 I CB 2.155 40.163 38.000 0.012 0.000 1.251 64 I HN 0.632 nan 8.210 nan 0.000 0.426 65 E N 7.076 127.290 120.200 0.023 0.000 2.055 65 E HA 0.445 4.787 4.350 -0.012 0.000 0.274 65 E C -1.095 175.531 176.600 0.044 0.000 0.949 65 E CA -0.510 55.913 56.400 0.039 0.000 0.775 65 E CB 1.028 30.745 29.700 0.029 0.000 1.097 65 E HN 0.446 nan 8.360 nan 0.000 0.404 66 I N 4.420 125.027 120.570 0.061 0.000 2.315 66 I HA 0.077 4.240 4.170 -0.012 0.000 0.291 66 I C 0.512 176.655 176.117 0.044 0.000 1.006 66 I CA -0.620 60.701 61.300 0.035 0.000 1.265 66 I CB 1.243 39.251 38.000 0.014 0.000 1.387 66 I HN 0.786 nan 8.210 nan 0.000 0.475 67 C N 6.408 125.718 119.300 0.017 0.000 3.860 67 C HA -0.191 4.262 4.460 -0.012 0.000 0.292 67 C C 1.350 176.444 174.990 0.173 0.000 1.445 67 C CA 0.368 59.399 59.018 0.021 0.000 2.040 67 C CB -2.594 25.092 27.740 -0.090 0.000 1.314 67 C HN 1.363 nan 8.230 nan 0.000 0.678 68 G N 1.961 110.855 108.800 0.156 0.000 2.333 68 G HA2 -0.193 3.760 3.960 -0.012 0.000 0.296 68 G HA3 -0.193 3.760 3.960 -0.012 0.000 0.296 68 G C -0.463 174.578 174.900 0.236 0.000 1.059 68 G CA 0.821 46.015 45.100 0.155 0.000 1.050 68 G HN 1.354 nan 8.290 nan 0.000 0.508 69 H N -0.672 118.401 119.070 0.005 0.000 2.840 69 H HA 0.458 5.007 4.556 -0.012 0.000 0.340 69 H C 0.243 175.575 175.328 0.005 0.000 1.004 69 H CA -0.765 55.287 56.048 0.006 0.000 1.288 69 H CB 1.220 30.986 29.762 0.007 0.000 1.607 69 H HN 0.347 nan 8.280 nan 0.000 0.522 70 K N 1.697 122.132 120.400 0.058 0.000 2.154 70 K HA 0.826 5.139 4.320 -0.012 0.000 0.264 70 K C -0.412 176.214 176.600 0.045 0.000 1.008 70 K CA -0.550 55.762 56.287 0.041 0.000 0.937 70 K CB 1.337 33.847 32.500 0.016 0.000 1.002 70 K HN 0.649 nan 8.250 nan 0.000 0.469 71 A N 2.006 124.848 122.820 0.037 0.000 2.566 71 A HA 0.636 4.949 4.320 -0.012 0.000 0.290 71 A C -1.664 175.938 177.584 0.030 0.000 1.071 71 A CA -0.745 51.313 52.037 0.035 0.000 0.658 71 A CB 1.117 20.142 19.000 0.041 0.000 1.285 71 A HN 0.594 nan 8.150 nan 0.000 0.427 72 I N 0.259 120.847 120.570 0.030 0.000 2.569 72 I HA 0.663 4.826 4.170 -0.012 0.000 0.290 72 I C 0.349 176.488 176.117 0.036 0.000 1.088 72 I CA -0.132 61.187 61.300 0.032 0.000 1.047 72 I CB 2.329 40.347 38.000 0.030 0.000 1.237 72 I HN 1.152 nan 8.210 nan 0.000 0.421 73 G N 3.091 111.916 108.800 0.042 0.000 2.554 73 G HA2 0.357 4.310 3.960 -0.012 0.000 0.306 73 G HA3 0.357 4.310 3.960 -0.012 0.000 0.306 73 G C -1.353 173.586 174.900 0.065 0.000 1.320 73 G CA -0.420 44.708 45.100 0.047 0.000 0.800 73 G HN 0.328 nan 8.290 nan 0.000 0.481 74 T N 0.571 115.163 114.554 0.064 0.000 2.761 74 T HA 0.501 4.844 4.350 -0.012 0.000 0.296 74 T C -0.230 174.515 174.700 0.076 0.000 0.934 74 T CA -0.020 62.129 62.100 0.081 0.000 1.091 74 T CB 1.188 70.094 68.868 0.063 0.000 0.896 74 T HN 0.462 nan 8.240 nan 0.000 0.515 75 V N 5.381 125.359 119.914 0.107 0.000 2.540 75 V HA 0.497 4.609 4.120 -0.012 0.000 0.302 75 V C -0.309 175.863 176.094 0.131 0.000 1.035 75 V CA -0.883 61.471 62.300 0.090 0.000 0.873 75 V CB 1.741 33.602 31.823 0.062 0.000 0.992 75 V HN 0.729 nan 8.190 nan 0.000 0.428 76 L N 5.022 126.297 121.223 0.086 0.000 2.329 76 L HA 0.723 5.056 4.340 -0.012 0.000 0.279 76 L C -0.757 176.148 176.870 0.058 0.000 1.014 76 L CA -0.914 53.976 54.840 0.084 0.000 0.814 76 L CB 2.060 44.147 42.059 0.046 0.000 1.257 76 L HN 0.305 nan 8.230 nan 0.000 0.424 77 V N 1.731 121.681 119.914 0.060 0.000 2.417 77 V HA 0.937 5.050 4.120 -0.012 0.000 0.291 77 V C 0.373 176.442 176.094 -0.042 0.000 1.024 77 V CA -0.128 62.176 62.300 0.006 0.000 0.861 77 V CB 1.216 33.050 31.823 0.018 0.000 0.985 77 V HN 1.021 nan 8.190 nan 0.000 0.436 78 G N 4.943 113.719 108.800 -0.040 0.000 2.428 78 G HA2 0.409 4.362 3.960 -0.012 0.000 0.305 78 G HA3 0.409 4.362 3.960 -0.012 0.000 0.305 78 G C -3.116 171.761 174.900 -0.037 0.000 1.260 78 G CA -0.506 44.564 45.100 -0.049 0.000 0.853 78 G HN 0.416 nan 8.290 nan 0.000 0.480 79 P HA 0.210 nan 4.420 nan 0.000 0.252 79 P C -0.331 176.952 177.300 -0.028 0.000 1.694 79 P CA 0.769 63.849 63.100 -0.032 0.000 1.163 79 P CB 0.057 31.736 31.700 -0.035 0.000 1.934 80 T N 2.216 116.755 114.554 -0.025 0.000 2.876 80 T HA 0.516 4.858 4.350 -0.012 0.000 0.289 80 T C -1.902 172.784 174.700 -0.022 0.000 1.014 80 T CA -2.135 59.952 62.100 -0.022 0.000 0.986 80 T CB 1.626 70.484 68.868 -0.016 0.000 1.021 80 T HN -0.085 nan 8.240 nan 0.000 0.458 81 P HA 0.209 nan 4.420 nan 0.000 0.224 81 P C -0.274 177.016 177.300 -0.017 0.000 1.157 81 P CA 0.255 63.343 63.100 -0.020 0.000 0.799 81 P CB 0.265 31.953 31.700 -0.020 0.000 0.809 82 V N 0.127 120.032 119.914 -0.016 0.000 2.962 82 V HA 0.289 4.402 4.120 -0.012 0.000 0.313 82 V C -0.215 175.870 176.094 -0.014 0.000 1.099 82 V CA -1.039 61.252 62.300 -0.014 0.000 0.971 82 V CB 2.108 33.923 31.823 -0.014 0.000 1.028 82 V HN -0.129 nan 8.190 nan 0.000 0.430 83 N N 2.605 121.296 118.700 -0.014 0.000 2.520 83 N HA 0.561 5.294 4.740 -0.012 0.000 0.273 83 N C -0.878 174.625 175.510 -0.011 0.000 1.155 83 N CA 0.043 53.086 53.050 -0.013 0.000 0.967 83 N CB 1.382 39.860 38.487 -0.014 0.000 1.092 83 N HN 0.509 nan 8.380 nan 0.000 0.457 84 I N 2.556 123.121 120.570 -0.009 0.000 2.533 84 I HA 0.336 4.499 4.170 -0.012 0.000 0.290 84 I C -0.451 175.664 176.117 -0.004 0.000 1.056 84 I CA -0.654 60.642 61.300 -0.007 0.000 1.057 84 I CB 2.075 40.072 38.000 -0.006 0.000 1.240 84 I HN 0.156 nan 8.210 nan 0.000 0.423 85 I N 4.784 125.351 120.570 -0.005 0.000 2.339 85 I HA 0.455 4.618 4.170 -0.012 0.000 0.290 85 I C 0.657 176.773 176.117 -0.001 0.000 0.994 85 I CA 0.014 61.313 61.300 -0.002 0.000 1.191 85 I CB 1.084 39.081 38.000 -0.006 0.000 1.343 85 I HN 0.660 nan 8.210 nan 0.000 0.458 86 G N 5.361 114.163 108.800 0.004 0.000 2.601 86 G HA2 0.439 4.392 3.960 -0.012 0.000 0.317 86 G HA3 0.439 4.392 3.960 -0.012 0.000 0.317 86 G C 0.763 175.667 174.900 0.007 0.000 1.246 86 G CA -0.538 44.565 45.100 0.005 0.000 1.012 86 G HN 0.574 nan 8.290 nan 0.000 0.494 87 R N 0.084 120.588 120.500 0.007 0.000 2.159 87 R HA -0.129 4.204 4.340 -0.012 0.000 0.237 87 R C 2.241 178.549 176.300 0.013 0.000 1.131 87 R CA 1.357 57.462 56.100 0.009 0.000 0.982 87 R CB -0.074 30.231 30.300 0.010 0.000 0.868 87 R HN 0.691 nan 8.270 nan 0.000 0.453 88 N N 0.981 119.690 118.700 0.015 0.000 2.443 88 N HA -0.171 4.562 4.740 -0.012 0.000 0.184 88 N C 1.312 176.834 175.510 0.020 0.000 1.037 88 N CA 1.251 54.312 53.050 0.019 0.000 0.896 88 N CB -0.021 38.479 38.487 0.022 0.000 0.959 88 N HN 0.320 nan 8.380 nan 0.000 0.442 89 L N -0.459 120.775 121.223 0.018 0.000 2.642 89 L HA 0.258 4.591 4.340 -0.012 0.000 0.233 89 L C 2.176 179.055 176.870 0.017 0.000 1.077 89 L CA -0.065 54.787 54.840 0.019 0.000 0.879 89 L CB 0.058 42.127 42.059 0.018 0.000 1.151 89 L HN -0.029 nan 8.230 nan 0.000 0.495 90 L N 0.288 121.517 121.223 0.011 0.000 2.131 90 L HA -0.152 4.181 4.340 -0.012 0.000 0.210 90 L C 2.546 179.424 176.870 0.013 0.000 1.092 90 L CA 1.863 56.707 54.840 0.007 0.000 0.759 90 L CB -0.717 41.343 42.059 0.003 0.000 0.903 90 L HN 0.420 nan 8.230 nan 0.000 0.435 91 T N -4.291 110.273 114.554 0.017 0.000 3.067 91 T HA -0.095 4.247 4.350 -0.012 0.000 0.261 91 T C 1.734 176.449 174.700 0.025 0.000 1.110 91 T CA 0.358 62.470 62.100 0.020 0.000 1.113 91 T CB 0.033 68.912 68.868 0.018 0.000 0.917 91 T HN 0.321 nan 8.240 nan 0.000 0.499 92 Q N 0.916 120.733 119.800 0.028 0.000 2.083 92 Q HA 0.096 4.429 4.340 -0.012 0.000 0.198 92 Q C 2.288 178.318 176.000 0.050 0.000 0.969 92 Q CA 1.256 57.080 55.803 0.035 0.000 0.838 92 Q CB -0.257 28.502 28.738 0.035 0.000 0.900 92 Q HN 0.804 nan 8.270 nan 0.000 0.436 93 I N -3.447 117.154 120.570 0.052 0.000 3.684 93 I HA 0.295 4.458 4.170 -0.012 0.000 0.304 93 I C 0.876 177.033 176.117 0.066 0.000 1.278 93 I CA 0.565 61.913 61.300 0.081 0.000 1.272 93 I CB -0.361 37.658 38.000 0.032 0.000 1.029 93 I HN 0.141 nan 8.210 nan 0.000 0.458 94 G N 1.809 110.636 108.800 0.045 0.000 2.249 94 G HA2 -0.343 3.610 3.960 -0.012 0.000 0.273 94 G HA3 -0.343 3.610 3.960 -0.012 0.000 0.273 94 G C 0.291 175.206 174.900 0.025 0.000 1.036 94 G CA 0.223 45.346 45.100 0.037 0.000 0.824 94 G HN 0.705 nan 8.290 nan 0.000 0.504 95 C N 2.256 121.564 119.300 0.013 0.000 2.566 95 C HA 0.767 5.220 4.460 -0.012 0.000 0.393 95 C C 1.293 176.290 174.990 0.012 0.000 1.309 95 C CA 0.498 59.518 59.018 0.003 0.000 1.801 95 C CB -0.677 27.055 27.740 -0.013 0.000 2.493 95 C HN 1.020 nan 8.230 nan 0.000 0.575 96 T N 4.767 119.331 114.554 0.017 0.000 2.949 96 T HA 0.659 5.002 4.350 -0.012 0.000 0.287 96 T C -0.731 173.991 174.700 0.037 0.000 1.034 96 T CA -0.898 61.218 62.100 0.027 0.000 1.018 96 T CB 1.393 70.278 68.868 0.027 0.000 1.135 96 T HN 0.640 nan 8.240 nan 0.000 0.532 97 L N 1.672 122.929 121.223 0.057 0.000 2.329 97 L HA 0.615 4.947 4.340 -0.012 0.000 0.279 97 L C -0.798 176.152 176.870 0.133 0.000 1.014 97 L CA -0.706 54.184 54.840 0.083 0.000 0.814 97 L CB 1.067 43.173 42.059 0.080 0.000 1.257 97 L HN 0.857 nan 8.230 nan 0.000 0.424 98 N N 4.751 123.548 118.700 0.162 0.000 2.264 98 N HA 0.703 5.436 4.740 -0.012 0.000 0.288 98 N C -1.498 174.192 175.510 0.301 0.000 1.094 98 N CA -0.291 52.865 53.050 0.177 0.000 0.817 98 N CB 2.634 41.169 38.487 0.080 0.000 1.604 98 N HN 0.482 nan 8.380 nan 0.000 0.473 99 F N 0.000 119.948 119.950 -0.003 0.000 2.286 99 F HA 0.000 4.520 4.527 -0.012 0.000 0.279 99 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 99 F CB 0.000 38.993 39.000 -0.011 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574