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 1mt8_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLNTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEICGHK AIGTVLVGPT PANIIGRNLL 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 0.000 177.300 177.300 -0.000 0.000 1.155 1 P CA 0.000 63.107 63.100 0.012 0.000 0.800 1 P CB 0.000 31.711 31.700 0.019 0.000 0.726 2 Q N 0.990 120.796 119.800 0.010 0.000 2.303 2 Q HA 0.564 4.903 4.340 -0.001 0.000 0.257 2 Q C -0.843 175.164 176.000 0.011 0.000 0.941 2 Q CA -0.560 55.248 55.803 0.008 0.000 0.931 2 Q CB 0.682 29.430 28.738 0.017 0.000 1.215 2 Q HN 0.364 nan 8.270 nan 0.000 0.437 3 I N 4.065 124.635 120.570 0.000 0.000 2.362 3 I HA 0.237 4.407 4.170 -0.001 0.000 0.289 3 I C 0.545 176.655 176.117 -0.012 0.000 0.994 3 I CA -0.727 60.574 61.300 0.003 0.000 1.158 3 I CB 1.769 39.764 38.000 -0.008 0.000 1.315 3 I HN 0.666 nan 8.210 nan 0.000 0.451 4 T N 3.638 118.196 114.554 0.006 0.000 2.816 4 T HA 0.461 4.811 4.350 -0.001 0.000 0.282 4 T C 0.462 175.108 174.700 -0.090 0.000 0.993 4 T CA -0.615 61.453 62.100 -0.054 0.000 0.994 4 T CB 1.416 70.311 68.868 0.044 0.000 1.025 4 T HN 0.481 nan 8.240 nan 0.000 0.529 5 L N -0.122 120.956 121.223 -0.243 0.000 2.965 5 L HA 0.321 4.661 4.340 -0.001 0.000 0.254 5 L C 1.062 177.842 176.870 -0.150 0.000 1.220 5 L CA -0.542 54.187 54.840 -0.185 0.000 1.023 5 L CB -0.248 41.684 42.059 -0.211 0.000 1.355 5 L HN 0.777 nan 8.230 nan 0.000 0.545 6 W N 1.559 122.850 121.300 -0.015 0.000 2.392 6 W HA -0.094 4.564 4.660 -0.004 0.000 0.279 6 W C 1.489 178.000 176.519 -0.014 0.000 1.225 6 W CA 0.694 58.030 57.345 -0.014 0.000 1.233 6 W CB 0.060 29.514 29.460 -0.010 0.000 1.122 6 W HN 0.099 nan 8.180 nan 0.000 0.561 7 K N 0.525 121.043 120.400 0.197 0.000 2.409 7 K HA 0.572 4.891 4.320 -0.001 0.000 0.252 7 K C -0.441 176.192 176.600 0.054 0.000 1.036 7 K CA -1.092 55.262 56.287 0.111 0.000 0.871 7 K CB 0.442 33.003 32.500 0.101 0.000 1.374 7 K HN -0.089 nan 8.250 nan 0.000 0.459 8 R N 1.978 122.498 120.500 0.033 0.000 2.522 8 R HA 0.135 4.474 4.340 -0.001 0.000 0.284 8 R C -1.848 174.459 176.300 0.011 0.000 1.032 8 R CA -1.167 54.940 56.100 0.012 0.000 1.049 8 R CB 0.509 30.813 30.300 0.007 0.000 0.956 8 R HN 0.494 nan 8.270 nan 0.000 0.422 9 P HA 0.019 nan 4.420 nan 0.000 0.241 9 P C -0.733 176.565 177.300 -0.003 0.000 1.760 9 P CA 0.271 63.369 63.100 -0.003 0.000 1.081 9 P CB 0.068 31.758 31.700 -0.016 0.000 1.975 10 L N 2.877 124.102 121.223 0.003 0.000 2.305 10 L HA 0.393 4.733 4.340 -0.001 0.000 0.281 10 L C 0.951 177.823 176.870 0.003 0.000 1.085 10 L CA -0.649 54.192 54.840 0.002 0.000 0.813 10 L CB 1.368 43.429 42.059 0.004 0.000 1.157 10 L HN 0.119 nan 8.230 nan 0.000 0.436 11 V N -0.422 119.492 119.914 0.000 0.000 3.141 11 V HA 0.611 4.730 4.120 -0.001 0.000 0.312 11 V C -0.133 175.963 176.094 0.004 0.000 1.157 11 V CA -0.669 61.632 62.300 0.003 0.000 1.041 11 V CB 1.966 33.789 31.823 -0.001 0.000 1.071 11 V HN 0.599 nan 8.190 nan 0.000 0.441 12 T N 3.448 118.007 114.554 0.008 0.000 2.845 12 T HA 0.718 5.067 4.350 -0.001 0.000 0.288 12 T C -0.140 174.566 174.700 0.010 0.000 0.980 12 T CA 0.031 62.136 62.100 0.008 0.000 1.071 12 T CB 0.544 69.418 68.868 0.010 0.000 0.941 12 T HN 0.944 nan 8.240 nan 0.000 0.487 13 I N 0.423 120.996 120.570 0.005 0.000 2.785 13 I HA 0.727 4.896 4.170 -0.001 0.000 0.302 13 I C -0.502 175.616 176.117 0.002 0.000 1.069 13 I CA -1.412 59.892 61.300 0.006 0.000 1.045 13 I CB 2.264 40.264 38.000 0.001 0.000 1.236 13 I HN 0.417 nan 8.210 nan 0.000 0.429 14 R N 5.123 125.625 120.500 0.003 0.000 2.288 14 R HA 0.799 5.138 4.340 -0.001 0.000 0.326 14 R C -1.455 174.840 176.300 -0.008 0.000 0.959 14 R CA -0.341 55.758 56.100 -0.002 0.000 0.834 14 R CB 1.355 31.657 30.300 0.002 0.000 1.157 14 R HN 0.832 nan 8.270 nan 0.000 0.470 15 I N 1.818 122.377 120.570 -0.017 0.000 2.418 15 I HA 0.524 4.694 4.170 -0.001 0.000 0.287 15 I C 1.096 177.193 176.117 -0.034 0.000 1.008 15 I CA -0.259 61.024 61.300 -0.028 0.000 1.104 15 I CB 1.275 39.252 38.000 -0.039 0.000 1.264 15 I HN 0.833 nan 8.210 nan 0.000 0.438 16 G N 3.692 112.472 108.800 -0.034 0.000 2.402 16 G HA2 0.134 4.093 3.960 -0.001 0.000 0.300 16 G HA3 0.134 4.093 3.960 -0.001 0.000 0.300 16 G C 1.758 176.643 174.900 -0.025 0.000 0.987 16 G CA 1.584 46.664 45.100 -0.033 0.000 0.881 16 G HN 3.170 nan 8.290 nan 0.000 0.512 17 G N -3.355 105.434 108.800 -0.018 0.000 2.284 17 G HA2 0.245 4.205 3.960 -0.001 0.000 0.230 17 G HA3 0.245 4.205 3.960 -0.001 0.000 0.230 17 G C 0.591 175.482 174.900 -0.014 0.000 1.021 17 G CA 1.393 46.484 45.100 -0.014 0.000 0.619 17 G HN 2.200 nan 8.290 nan 0.000 0.510 18 Q N 0.597 120.385 119.800 -0.019 0.000 2.235 18 Q HA 0.829 5.168 4.340 -0.001 0.000 0.250 18 Q C -0.031 175.959 176.000 -0.016 0.000 0.909 18 Q CA -0.234 55.558 55.803 -0.018 0.000 0.910 18 Q CB 0.961 29.684 28.738 -0.024 0.000 1.223 18 Q HN 0.910 nan 8.270 nan 0.000 0.432 19 L N 1.330 122.546 121.223 -0.012 0.000 2.307 19 L HA 0.872 5.212 4.340 -0.001 0.000 0.284 19 L C 0.411 177.275 176.870 -0.009 0.000 1.023 19 L CA -0.717 54.118 54.840 -0.009 0.000 0.810 19 L CB 1.388 43.445 42.059 -0.004 0.000 1.231 19 L HN 0.944 nan 8.230 nan 0.000 0.423 20 K N 2.280 122.675 120.400 -0.009 0.000 2.466 20 K HA 0.650 4.969 4.320 -0.001 0.000 0.260 20 K C -0.947 175.649 176.600 -0.007 0.000 1.011 20 K CA -0.753 55.528 56.287 -0.010 0.000 0.871 20 K CB 1.595 34.086 32.500 -0.015 0.000 1.404 20 K HN 0.631 nan 8.250 nan 0.000 0.450 21 E N 0.096 120.292 120.200 -0.007 0.000 2.197 21 E HA 0.623 4.972 4.350 -0.001 0.000 0.281 21 E C -0.842 175.754 176.600 -0.007 0.000 0.995 21 E CA -0.817 55.580 56.400 -0.004 0.000 0.808 21 E CB 1.803 31.501 29.700 -0.003 0.000 1.093 21 E HN 0.765 nan 8.360 nan 0.000 0.394 22 A N 3.007 125.824 122.820 -0.006 0.000 2.435 22 A HA 0.498 4.817 4.320 -0.001 0.000 0.304 22 A C -1.358 176.221 177.584 -0.009 0.000 1.064 22 A CA -0.737 51.295 52.037 -0.009 0.000 0.727 22 A CB 1.130 20.125 19.000 -0.009 0.000 1.284 22 A HN 0.500 nan 8.150 nan 0.000 0.415 23 L N 1.931 123.148 121.223 -0.011 0.000 2.290 23 L HA 0.491 4.831 4.340 -0.001 0.000 0.284 23 L C -0.931 175.929 176.870 -0.016 0.000 1.078 23 L CA -0.441 54.392 54.840 -0.013 0.000 0.815 23 L CB 0.647 42.697 42.059 -0.014 0.000 1.162 23 L HN 0.532 nan 8.230 nan 0.000 0.435 24 L N 5.793 127.005 121.223 -0.017 0.000 2.407 24 L HA 0.247 4.586 4.340 -0.001 0.000 0.282 24 L C 0.171 177.027 176.870 -0.024 0.000 1.110 24 L CA 0.623 55.450 54.840 -0.021 0.000 0.863 24 L CB -0.506 41.538 42.059 -0.025 0.000 1.207 24 L HN 0.699 nan 8.230 nan 0.000 0.454 25 N N 0.798 119.485 118.700 -0.023 0.000 2.626 25 N HA 0.113 4.852 4.740 -0.001 0.000 0.242 25 N C 1.063 176.559 175.510 -0.024 0.000 1.005 25 N CA 0.018 53.053 53.050 -0.025 0.000 0.905 25 N CB 0.847 39.319 38.487 -0.025 0.000 1.128 25 N HN 0.671 nan 8.380 nan 0.000 0.512 26 T N -0.571 113.967 114.554 -0.025 0.000 3.007 26 T HA -0.028 4.321 4.350 -0.001 0.000 0.270 26 T C 1.552 176.239 174.700 -0.022 0.000 1.107 26 T CA 0.653 62.740 62.100 -0.021 0.000 1.118 26 T CB -0.036 68.820 68.868 -0.020 0.000 0.889 26 T HN 0.414 nan 8.240 nan 0.000 0.506 27 G N 0.459 109.242 108.800 -0.028 0.000 3.233 27 G HA2 0.549 4.508 3.960 -0.001 0.000 0.227 27 G HA3 0.549 4.508 3.960 -0.001 0.000 0.227 27 G C 0.252 175.134 174.900 -0.031 0.000 1.175 27 G CA -0.028 45.054 45.100 -0.030 0.000 0.781 27 G HN 0.818 nan 8.290 nan 0.000 0.542 28 A N -0.126 122.679 122.820 -0.026 0.000 2.343 28 A HA 0.584 4.903 4.320 -0.001 0.000 0.316 28 A C 0.466 178.039 177.584 -0.018 0.000 1.104 28 A CA -0.545 51.476 52.037 -0.026 0.000 0.768 28 A CB 1.270 20.256 19.000 -0.025 0.000 1.213 28 A HN 0.026 nan 8.150 nan 0.000 0.456 29 D N 0.670 121.061 120.400 -0.016 0.000 2.162 29 D HA -0.014 4.625 4.640 -0.001 0.000 0.203 29 D C -0.094 176.206 176.300 -0.001 0.000 0.967 29 D CA 1.360 55.356 54.000 -0.007 0.000 0.840 29 D CB 0.367 41.165 40.800 -0.004 0.000 0.972 29 D HN 0.647 nan 8.370 nan 0.000 0.482 30 D N -0.258 120.141 120.400 -0.002 0.000 2.467 30 D HA 0.264 4.903 4.640 -0.001 0.000 0.245 30 D C -0.322 175.980 176.300 0.003 0.000 1.038 30 D CA -0.295 53.709 54.000 0.006 0.000 1.038 30 D CB 1.526 42.334 40.800 0.013 0.000 1.278 30 D HN -0.263 nan 8.370 nan 0.000 0.564 31 T N 0.534 115.094 114.554 0.010 0.000 2.749 31 T HA 0.439 4.788 4.350 -0.001 0.000 0.287 31 T C -0.149 174.557 174.700 0.010 0.000 0.970 31 T CA -0.546 61.559 62.100 0.007 0.000 0.980 31 T CB 0.975 69.850 68.868 0.011 0.000 0.924 31 T HN 0.043 nan 8.240 nan 0.000 0.456 32 V N 5.451 125.365 119.914 -0.000 0.000 2.444 32 V HA 0.531 4.650 4.120 -0.001 0.000 0.294 32 V C -0.287 175.802 176.094 -0.009 0.000 1.022 32 V CA -0.859 61.441 62.300 -0.001 0.000 0.850 32 V CB 1.367 33.184 31.823 -0.009 0.000 0.992 32 V HN 0.735 nan 8.190 nan 0.000 0.426 33 L N 2.860 124.077 121.223 -0.010 0.000 2.333 33 L HA 0.588 4.927 4.340 -0.001 0.000 0.269 33 L C 0.475 177.328 176.870 -0.027 0.000 1.010 33 L CA -0.791 54.036 54.840 -0.021 0.000 0.818 33 L CB 1.985 44.026 42.059 -0.029 0.000 1.306 33 L HN 0.584 nan 8.230 nan 0.000 0.430 34 E N 0.726 120.909 120.200 -0.029 0.000 2.438 34 E HA -0.051 4.298 4.350 -0.001 0.000 0.261 34 E C -0.391 176.184 176.600 -0.041 0.000 1.103 34 E CA -0.132 56.250 56.400 -0.031 0.000 0.959 34 E CB 0.516 30.200 29.700 -0.027 0.000 0.958 34 E HN 0.357 nan 8.360 nan 0.000 0.447 35 E N 2.549 122.724 120.200 -0.042 0.000 2.608 35 E HA -0.057 4.292 4.350 -0.001 0.000 0.259 35 E C -0.674 175.892 176.600 -0.057 0.000 0.951 35 E CA 0.865 57.234 56.400 -0.052 0.000 0.945 35 E CB 0.089 29.761 29.700 -0.047 0.000 0.916 35 E HN 0.434 nan 8.360 nan 0.000 0.477 36 M N 2.423 121.977 119.600 -0.076 0.000 2.562 36 M HA 0.461 4.940 4.480 -0.001 0.000 0.281 36 M C -1.469 174.769 176.300 -0.103 0.000 1.195 36 M CA -0.911 54.340 55.300 -0.083 0.000 0.888 36 M CB 1.719 34.263 32.600 -0.093 0.000 1.731 36 M HN 0.089 nan 8.290 nan 0.000 0.493 37 N N 3.258 121.909 118.700 -0.081 0.000 2.645 37 N HA 0.451 5.190 4.740 -0.001 0.000 0.233 37 N C -1.238 174.210 175.510 -0.102 0.000 1.058 37 N CA -0.096 52.915 53.050 -0.064 0.000 0.942 37 N CB 0.659 39.137 38.487 -0.016 0.000 1.210 37 N HN 0.615 nan 8.380 nan 0.000 0.512 38 L N 2.588 123.674 121.223 -0.228 0.000 2.379 38 L HA 0.480 4.819 4.340 -0.001 0.000 0.269 38 L C -1.571 175.237 176.870 -0.103 0.000 1.084 38 L CA -1.612 53.040 54.840 -0.313 0.000 0.802 38 L CB 0.766 42.361 42.059 -0.773 0.000 1.175 38 L HN 0.206 nan 8.230 nan 0.000 0.448 39 P HA 0.499 nan 4.420 nan 0.000 0.281 39 P C -0.310 177.120 177.300 0.217 0.000 1.249 39 P CA -0.015 63.149 63.100 0.107 0.000 0.810 39 P CB 1.728 33.462 31.700 0.057 0.000 1.008 40 G N -1.031 107.925 108.800 0.261 0.000 2.497 40 G HA2 0.362 4.321 3.960 -0.001 0.000 0.686 40 G HA3 0.362 4.321 3.960 -0.001 0.000 0.686 40 G C -0.647 174.437 174.900 0.307 0.000 1.288 40 G CA -0.323 44.939 45.100 0.270 0.000 0.899 40 G HN 0.662 nan 8.290 nan 0.000 0.608 41 K N -0.094 120.387 120.400 0.134 0.000 2.168 41 K HA 0.773 5.092 4.320 -0.001 0.000 0.258 41 K C 0.290 176.841 176.600 -0.081 0.000 1.010 41 K CA 0.614 56.872 56.287 -0.050 0.000 0.929 41 K CB 0.714 33.154 32.500 -0.100 0.000 0.998 41 K HN 1.978 nan 8.250 nan 0.000 0.479 42 W N -2.097 119.026 121.300 -0.296 0.000 3.372 42 W HA 0.651 5.312 4.660 0.001 0.000 0.315 42 W C -0.572 175.793 176.519 -0.256 0.000 1.223 42 W CA -1.020 56.038 57.345 -0.477 0.000 1.202 42 W CB 0.266 29.130 29.460 -0.993 0.000 1.367 42 W HN 0.852 nan 8.180 nan 0.000 0.531 43 K N 2.599 123.059 120.400 0.099 0.000 2.182 43 K HA 0.707 5.026 4.320 -0.001 0.000 0.262 43 K C -2.999 173.750 176.600 0.248 0.000 0.957 43 K CA -1.660 54.674 56.287 0.077 0.000 0.842 43 K CB 0.847 33.353 32.500 0.011 0.000 1.099 43 K HN 0.288 nan 8.250 nan 0.000 0.438 44 P HA 0.262 nan 4.420 nan 0.000 0.271 44 P C -0.833 176.543 177.300 0.126 0.000 1.216 44 P CA -0.152 63.093 63.100 0.242 0.000 0.771 44 P CB 0.680 32.511 31.700 0.219 0.000 0.864 45 K N 2.507 122.969 120.400 0.103 0.000 2.512 45 K HA 0.603 4.922 4.320 -0.001 0.000 0.263 45 K C -1.247 175.409 176.600 0.093 0.000 0.966 45 K CA -0.758 55.580 56.287 0.085 0.000 0.851 45 K CB 1.382 33.928 32.500 0.077 0.000 1.395 45 K HN 0.331 nan 8.250 nan 0.000 0.440 46 M N 4.804 124.476 119.600 0.119 0.000 2.243 46 M HA 0.418 4.898 4.480 -0.001 0.000 0.324 46 M C -0.403 176.058 176.300 0.269 0.000 1.031 46 M CA -0.714 54.704 55.300 0.196 0.000 0.949 46 M CB 0.977 33.683 32.600 0.177 0.000 1.615 46 M HN 0.575 nan 8.290 nan 0.000 0.430 47 I N -0.314 120.384 120.570 0.212 0.000 2.646 47 I HA 1.001 5.171 4.170 -0.001 0.000 0.299 47 I C -0.084 175.887 176.117 -0.243 0.000 1.036 47 I CA -0.755 60.572 61.300 0.046 0.000 1.074 47 I CB 2.294 40.289 38.000 -0.009 0.000 1.258 47 I HN 0.627 nan 8.210 nan 0.000 0.430 48 G N 2.214 110.624 108.800 -0.651 0.000 2.473 48 G HA2 0.813 4.772 3.960 -0.001 0.000 0.321 48 G HA3 0.813 4.772 3.960 -0.001 0.000 0.321 48 G C -0.686 173.904 174.900 -0.516 0.000 1.200 48 G CA -0.554 43.862 45.100 -1.140 0.000 0.963 48 G HN 1.112 nan 8.290 nan 0.000 0.483 49 G N -1.032 107.526 108.800 -0.403 0.000 2.846 49 G HA2 0.488 4.447 3.960 -0.001 0.000 0.299 49 G HA3 0.488 4.447 3.960 -0.001 0.000 0.299 49 G C -0.949 173.855 174.900 -0.160 0.000 1.242 49 G CA -0.921 44.051 45.100 -0.213 0.000 0.800 49 G HN 0.674 nan 8.290 nan 0.000 0.538 50 I N 1.379 121.891 120.570 -0.097 0.000 2.588 50 I HA 0.366 4.536 4.170 -0.001 0.000 0.283 50 I C 1.503 177.590 176.117 -0.050 0.000 1.119 50 I CA 1.767 63.031 61.300 -0.061 0.000 1.419 50 I CB 1.086 39.060 38.000 -0.044 0.000 1.394 50 I HN 1.140 nan 8.210 nan 0.000 0.562 51 G N 3.878 112.662 108.800 -0.027 0.000 2.399 51 G HA2 -0.090 3.869 3.960 -0.001 0.000 0.216 51 G HA3 -0.090 3.869 3.960 -0.001 0.000 0.216 51 G C 0.409 175.319 174.900 0.016 0.000 1.096 51 G CA -0.073 45.024 45.100 -0.006 0.000 0.650 51 G HN 1.398 nan 8.290 nan 0.000 0.512 52 G N -1.125 107.669 108.800 -0.009 0.000 2.347 52 G HA2 0.511 4.470 3.960 -0.001 0.000 0.224 52 G HA3 0.511 4.470 3.960 -0.001 0.000 0.224 52 G C -1.127 173.761 174.900 -0.020 0.000 1.318 52 G CA -0.047 45.101 45.100 0.080 0.000 1.016 52 G HN 0.952 nan 8.290 nan 0.000 0.469 53 F N 0.734 120.684 119.950 0.001 0.000 2.523 53 F HA 0.863 5.389 4.527 -0.001 0.000 0.329 53 F C 0.752 176.553 175.800 0.001 0.000 1.061 53 F CA -0.659 57.342 58.000 0.002 0.000 0.967 53 F CB 1.996 40.998 39.000 0.004 0.000 1.218 53 F HN 0.618 nan 8.300 nan 0.000 0.480 54 I N -0.903 119.780 120.570 0.188 0.000 2.802 54 I HA 0.501 4.670 4.170 -0.001 0.000 0.298 54 I C -1.269 174.911 176.117 0.105 0.000 1.176 54 I CA -1.059 60.304 61.300 0.105 0.000 1.025 54 I CB 2.247 40.272 38.000 0.042 0.000 1.243 54 I HN 0.429 nan 8.210 nan 0.000 0.424 55 K N 4.382 124.825 120.400 0.071 0.000 2.205 55 K HA 0.692 5.011 4.320 -0.001 0.000 0.279 55 K C -0.751 175.863 176.600 0.023 0.000 1.027 55 K CA -0.466 55.856 56.287 0.059 0.000 0.932 55 K CB 1.611 34.140 32.500 0.048 0.000 1.032 55 K HN 0.698 nan 8.250 nan 0.000 0.466 56 V N 0.527 120.452 119.914 0.019 0.000 3.167 56 V HA 0.639 4.759 4.120 -0.001 0.000 0.310 56 V C -1.100 174.965 176.094 -0.049 0.000 1.207 56 V CA -1.266 61.021 62.300 -0.022 0.000 1.059 56 V CB 1.795 33.619 31.823 0.002 0.000 1.079 56 V HN 0.792 nan 8.190 nan 0.000 0.446 57 R N 1.119 121.545 120.500 -0.123 0.000 2.514 57 R HA 0.539 4.878 4.340 -0.001 0.000 0.301 57 R C -0.861 175.405 176.300 -0.057 0.000 0.962 57 R CA -0.519 55.455 56.100 -0.210 0.000 0.882 57 R CB 1.970 31.812 30.300 -0.762 0.000 1.143 57 R HN 0.891 nan 8.270 nan 0.000 0.452 58 Q N 3.273 123.067 119.800 -0.009 0.000 2.290 58 Q HA 0.257 4.596 4.340 -0.001 0.000 0.259 58 Q C -1.517 174.454 176.000 -0.048 0.000 0.941 58 Q CA -0.497 55.327 55.803 0.036 0.000 0.912 58 Q CB 0.931 29.705 28.738 0.060 0.000 1.244 58 Q HN 0.537 nan 8.270 nan 0.000 0.441 59 Y N 2.051 122.413 120.300 0.102 0.000 2.393 59 Y HA 0.355 4.903 4.550 -0.002 0.000 0.341 59 Y C -0.166 175.776 175.900 0.071 0.000 0.988 59 Y CA -0.717 57.447 58.100 0.107 0.000 1.078 59 Y CB 1.722 40.231 38.460 0.082 0.000 1.203 59 Y HN 0.610 nan 8.280 nan 0.000 0.453 60 D N 1.299 121.821 120.400 0.203 0.000 2.442 60 D HA 0.158 4.797 4.640 -0.001 0.000 0.254 60 D C -0.313 176.057 176.300 0.117 0.000 1.069 60 D CA -0.377 53.700 54.000 0.127 0.000 1.017 60 D CB 0.876 41.726 40.800 0.084 0.000 1.172 60 D HN 0.452 nan 8.370 nan 0.000 0.561 61 Q N -0.130 119.717 119.800 0.079 0.000 2.411 61 Q HA -0.176 4.163 4.340 -0.001 0.000 0.305 61 Q C -0.473 175.564 176.000 0.061 0.000 1.273 61 Q CA 0.697 56.537 55.803 0.062 0.000 0.895 61 Q CB -1.237 27.535 28.738 0.056 0.000 1.198 61 Q HN 0.372 nan 8.270 nan 0.000 0.470 62 I N 1.230 121.837 120.570 0.062 0.000 2.331 62 I HA 0.255 4.424 4.170 -0.001 0.000 0.292 62 I C -1.894 174.237 176.117 0.023 0.000 0.998 62 I CA -2.490 58.834 61.300 0.039 0.000 1.267 62 I CB 0.944 38.962 38.000 0.031 0.000 1.386 62 I HN -0.150 nan 8.210 nan 0.000 0.476 63 P HA 0.263 nan 4.420 nan 0.000 0.276 63 P C -0.801 176.502 177.300 0.005 0.000 1.235 63 P CA -0.060 63.047 63.100 0.011 0.000 0.772 63 P CB 0.912 32.617 31.700 0.008 0.000 0.871 64 V N 2.952 122.872 119.914 0.011 0.000 2.808 64 V HA 0.332 4.451 4.120 -0.001 0.000 0.308 64 V C -0.290 175.816 176.094 0.019 0.000 1.099 64 V CA -0.619 61.687 62.300 0.009 0.000 0.920 64 V CB 2.325 34.153 31.823 0.009 0.000 1.014 64 V HN 0.449 nan 8.190 nan 0.000 0.425 65 E N 3.823 124.034 120.200 0.019 0.000 2.145 65 E HA 0.601 4.950 4.350 -0.001 0.000 0.270 65 E C -1.394 175.230 176.600 0.040 0.000 0.906 65 E CA -0.575 55.845 56.400 0.033 0.000 0.761 65 E CB 1.469 31.183 29.700 0.023 0.000 1.116 65 E HN 0.632 nan 8.360 nan 0.000 0.408 66 I N 4.210 124.819 120.570 0.064 0.000 2.359 66 I HA 0.159 4.328 4.170 -0.001 0.000 0.284 66 I C -0.001 176.173 176.117 0.094 0.000 1.018 66 I CA -0.762 60.570 61.300 0.054 0.000 1.173 66 I CB 1.177 39.194 38.000 0.028 0.000 1.326 66 I HN 0.714 nan 8.210 nan 0.000 0.462 67 C N 6.076 125.420 119.300 0.073 0.000 3.744 67 C HA -0.176 4.283 4.460 -0.001 0.000 0.290 67 C C 1.654 176.762 174.990 0.196 0.000 1.385 67 C CA 0.963 60.040 59.018 0.099 0.000 2.099 67 C CB -2.421 25.360 27.740 0.069 0.000 1.359 67 C HN 1.282 nan 8.230 nan 0.000 0.629 68 G N -0.203 108.670 108.800 0.122 0.000 2.184 68 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.264 68 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.264 68 G C -0.091 174.791 174.900 -0.029 0.000 0.975 68 G CA 0.596 45.727 45.100 0.052 0.000 0.642 68 G HN 0.917 nan 8.290 nan 0.000 0.536 69 H N 0.988 120.059 119.070 0.002 0.000 2.551 69 H HA 0.577 5.133 4.556 -0.001 0.000 0.321 69 H C 0.641 175.971 175.328 0.002 0.000 1.028 69 H CA 0.056 56.106 56.048 0.002 0.000 1.215 69 H CB 1.250 31.013 29.762 0.003 0.000 1.414 69 H HN 0.547 nan 8.280 nan 0.000 0.480 70 K N 1.998 122.435 120.400 0.061 0.000 2.322 70 K HA 0.630 4.950 4.320 -0.001 0.000 0.283 70 K C -0.299 176.332 176.600 0.052 0.000 1.042 70 K CA -0.004 56.308 56.287 0.042 0.000 0.958 70 K CB 0.751 33.259 32.500 0.012 0.000 0.984 70 K HN 0.768 nan 8.250 nan 0.000 0.473 71 A N 1.582 124.427 122.820 0.042 0.000 2.587 71 A HA 0.871 5.190 4.320 -0.001 0.000 0.293 71 A C -1.218 176.383 177.584 0.028 0.000 1.087 71 A CA -0.591 51.468 52.037 0.037 0.000 0.692 71 A CB 1.283 20.306 19.000 0.039 0.000 1.291 71 A HN 1.306 nan 8.150 nan 0.000 0.407 72 I N 0.507 121.094 120.570 0.027 0.000 2.644 72 I HA 0.730 4.900 4.170 -0.001 0.000 0.291 72 I C -0.093 176.042 176.117 0.031 0.000 1.180 72 I CA 0.262 61.579 61.300 0.027 0.000 1.040 72 I CB 2.008 40.023 38.000 0.026 0.000 1.255 72 I HN 1.325 nan 8.210 nan 0.000 0.422 73 G N 3.797 112.619 108.800 0.036 0.000 2.348 73 G HA2 0.259 4.218 3.960 -0.001 0.000 0.296 73 G HA3 0.259 4.218 3.960 -0.001 0.000 0.296 73 G C -1.265 173.667 174.900 0.054 0.000 1.258 73 G CA -0.519 44.606 45.100 0.041 0.000 0.868 73 G HN 0.474 nan 8.290 nan 0.000 0.488 74 T N 0.074 114.662 114.554 0.056 0.000 2.919 74 T HA 0.496 4.845 4.350 -0.001 0.000 0.302 74 T C -0.325 174.419 174.700 0.074 0.000 1.031 74 T CA 0.137 62.282 62.100 0.075 0.000 1.127 74 T CB 1.359 70.266 68.868 0.064 0.000 0.952 74 T HN 0.664 nan 8.240 nan 0.000 0.540 75 V N 4.384 124.363 119.914 0.109 0.000 2.569 75 V HA 0.364 4.483 4.120 -0.001 0.000 0.301 75 V C -0.380 175.798 176.094 0.140 0.000 1.044 75 V CA -0.828 61.528 62.300 0.094 0.000 0.874 75 V CB 1.682 33.542 31.823 0.062 0.000 1.002 75 V HN 0.710 nan 8.190 nan 0.000 0.424 76 L N 5.221 126.498 121.223 0.089 0.000 2.312 76 L HA 0.668 5.008 4.340 -0.001 0.000 0.281 76 L C -0.572 176.335 176.870 0.062 0.000 1.070 76 L CA -0.731 54.160 54.840 0.084 0.000 0.805 76 L CB 1.741 43.828 42.059 0.047 0.000 1.174 76 L HN 0.331 nan 8.230 nan 0.000 0.434 77 V N 2.278 122.231 119.914 0.066 0.000 2.444 77 V HA 0.878 4.998 4.120 -0.001 0.000 0.294 77 V C 0.335 176.408 176.094 -0.034 0.000 1.022 77 V CA -0.276 62.031 62.300 0.011 0.000 0.850 77 V CB 1.357 33.192 31.823 0.020 0.000 0.992 77 V HN 0.979 nan 8.190 nan 0.000 0.426 78 G N 4.792 113.571 108.800 -0.035 0.000 2.606 78 G HA2 0.575 4.535 3.960 -0.001 0.000 0.300 78 G HA3 0.575 4.535 3.960 -0.001 0.000 0.300 78 G C -3.096 171.784 174.900 -0.032 0.000 1.360 78 G CA -0.798 44.277 45.100 -0.041 0.000 0.783 78 G HN 0.394 nan 8.290 nan 0.000 0.484 79 P HA 0.161 nan 4.420 nan 0.000 0.231 79 P C 0.098 177.389 177.300 -0.016 0.000 1.756 79 P CA 0.338 63.427 63.100 -0.020 0.000 0.990 79 P CB -0.093 31.599 31.700 -0.014 0.000 1.973 80 T N 2.081 116.624 114.554 -0.018 0.000 2.882 80 T HA 0.298 4.648 4.350 -0.001 0.000 0.287 80 T C -0.924 173.766 174.700 -0.017 0.000 0.992 80 T CA -2.090 60.000 62.100 -0.018 0.000 1.076 80 T CB 0.841 69.697 68.868 -0.020 0.000 0.961 80 T HN 0.062 nan 8.240 nan 0.000 0.490 81 P HA 0.115 nan 4.420 nan 0.000 0.217 81 P C 0.123 177.415 177.300 -0.014 0.000 1.150 81 P CA 0.636 63.728 63.100 -0.014 0.000 0.832 81 P CB 0.180 31.872 31.700 -0.014 0.000 0.787 82 A N -0.671 122.139 122.820 -0.016 0.000 2.479 82 A HA 0.524 4.843 4.320 -0.001 0.000 0.296 82 A C -0.546 177.028 177.584 -0.017 0.000 1.121 82 A CA -0.756 51.272 52.037 -0.015 0.000 0.743 82 A CB 0.804 19.795 19.000 -0.014 0.000 1.323 82 A HN -0.101 nan 8.150 nan 0.000 0.415 83 N N 0.762 119.452 118.700 -0.016 0.000 2.470 83 N HA 0.392 5.131 4.740 -0.001 0.000 0.268 83 N C -1.023 174.478 175.510 -0.015 0.000 1.136 83 N CA 0.474 53.515 53.050 -0.016 0.000 0.961 83 N CB 0.748 39.225 38.487 -0.016 0.000 1.067 83 N HN 0.505 nan 8.380 nan 0.000 0.468 84 I N 3.168 123.730 120.570 -0.015 0.000 2.418 84 I HA 0.295 4.464 4.170 -0.001 0.000 0.287 84 I C -0.259 175.851 176.117 -0.012 0.000 1.008 84 I CA -0.760 60.531 61.300 -0.015 0.000 1.104 84 I CB 1.778 39.767 38.000 -0.018 0.000 1.264 84 I HN 0.156 nan 8.210 nan 0.000 0.438 85 I N 5.647 126.210 120.570 -0.012 0.000 2.291 85 I HA 0.317 4.487 4.170 -0.001 0.000 0.290 85 I C 0.943 177.054 176.117 -0.010 0.000 1.050 85 I CA 0.065 61.360 61.300 -0.009 0.000 1.245 85 I CB 0.401 38.395 38.000 -0.010 0.000 1.405 85 I HN 0.615 nan 8.210 nan 0.000 0.478 86 G N 5.656 114.452 108.800 -0.007 0.000 2.543 86 G HA2 0.294 4.253 3.960 -0.001 0.000 0.290 86 G HA3 0.294 4.253 3.960 -0.001 0.000 0.290 86 G C 0.938 175.834 174.900 -0.005 0.000 1.310 86 G CA -0.505 44.591 45.100 -0.007 0.000 1.025 86 G HN 0.570 nan 8.290 nan 0.000 0.502 87 R N 0.155 120.652 120.500 -0.005 0.000 2.159 87 R HA -0.141 4.198 4.340 -0.001 0.000 0.237 87 R C 2.440 178.742 176.300 0.002 0.000 1.131 87 R CA 1.393 57.492 56.100 -0.003 0.000 0.982 87 R CB -0.186 30.113 30.300 -0.002 0.000 0.868 87 R HN 0.731 nan 8.270 nan 0.000 0.453 88 N N 1.216 119.920 118.700 0.006 0.000 2.205 88 N HA -0.205 4.534 4.740 -0.001 0.000 0.186 88 N C 1.531 177.049 175.510 0.012 0.000 1.015 88 N CA 1.498 54.555 53.050 0.012 0.000 0.862 88 N CB -0.256 38.242 38.487 0.017 0.000 0.986 88 N HN 0.304 nan 8.380 nan 0.000 0.429 89 L N -0.233 120.995 121.223 0.009 0.000 2.408 89 L HA 0.210 4.549 4.340 -0.001 0.000 0.215 89 L C 2.382 179.253 176.870 0.003 0.000 1.081 89 L CA 0.028 54.874 54.840 0.010 0.000 0.840 89 L CB -0.091 41.974 42.059 0.010 0.000 1.002 89 L HN 0.003 nan 8.230 nan 0.000 0.468 90 L N -0.044 121.176 121.223 -0.004 0.000 2.141 90 L HA -0.135 4.204 4.340 -0.001 0.000 0.209 90 L C 2.699 179.562 176.870 -0.011 0.000 1.094 90 L CA 1.678 56.509 54.840 -0.015 0.000 0.763 90 L CB -0.839 41.209 42.059 -0.018 0.000 0.908 90 L HN 0.403 nan 8.230 nan 0.000 0.437 91 T N -3.742 110.811 114.554 -0.002 0.000 3.035 91 T HA -0.153 4.196 4.350 -0.001 0.000 0.268 91 T C 1.664 176.369 174.700 0.007 0.000 1.109 91 T CA 0.742 62.843 62.100 0.001 0.000 1.119 91 T CB -0.108 68.763 68.868 0.005 0.000 0.900 91 T HN 0.406 nan 8.240 nan 0.000 0.503 92 Q N 0.790 120.596 119.800 0.011 0.000 2.269 92 Q HA 0.236 4.576 4.340 -0.001 0.000 0.201 92 Q C 2.073 178.094 176.000 0.034 0.000 0.946 92 Q CA 0.856 56.672 55.803 0.022 0.000 0.877 92 Q CB -0.173 28.580 28.738 0.026 0.000 0.963 92 Q HN 0.823 nan 8.270 nan 0.000 0.472 93 I N -3.834 116.745 120.570 0.016 0.000 3.891 93 I HA 0.436 4.605 4.170 -0.001 0.000 0.331 93 I C 0.723 176.823 176.117 -0.028 0.000 1.406 93 I CA 0.243 61.551 61.300 0.014 0.000 1.139 93 I CB -0.054 37.910 38.000 -0.061 0.000 1.056 93 I HN 0.122 nan 8.210 nan 0.000 0.399 94 G N 1.364 110.161 108.800 -0.005 0.000 2.168 94 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.257 94 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.257 94 G C 0.345 175.225 174.900 -0.033 0.000 0.997 94 G CA 0.166 45.261 45.100 -0.009 0.000 0.708 94 G HN 0.619 nan 8.290 nan 0.000 0.520 95 C N 2.252 121.523 119.300 -0.047 0.000 2.629 95 C HA 0.679 5.138 4.460 -0.001 0.000 0.410 95 C C 1.296 176.271 174.990 -0.024 0.000 1.339 95 C CA 0.810 59.799 59.018 -0.048 0.000 1.810 95 C CB -0.849 26.858 27.740 -0.054 0.000 2.549 95 C HN 1.018 nan 8.230 nan 0.000 0.589 96 T N 4.856 119.399 114.554 -0.018 0.000 2.901 96 T HA 0.628 4.978 4.350 -0.001 0.000 0.293 96 T C -0.818 173.887 174.700 0.008 0.000 1.084 96 T CA -0.847 61.251 62.100 -0.004 0.000 1.008 96 T CB 1.067 69.932 68.868 -0.004 0.000 1.170 96 T HN 0.596 nan 8.240 nan 0.000 0.509 97 L N 1.722 122.964 121.223 0.032 0.000 2.317 97 L HA 0.612 4.951 4.340 -0.001 0.000 0.281 97 L C -0.745 176.189 176.870 0.106 0.000 1.024 97 L CA -0.899 53.983 54.840 0.070 0.000 0.810 97 L CB 1.446 43.564 42.059 0.097 0.000 1.240 97 L HN 0.789 nan 8.230 nan 0.000 0.427 98 N N 3.197 121.982 118.700 0.142 0.000 2.287 98 N HA 0.761 5.500 4.740 -0.001 0.000 0.289 98 N C -1.212 174.457 175.510 0.266 0.000 1.066 98 N CA -0.511 52.613 53.050 0.122 0.000 0.841 98 N CB 2.181 40.689 38.487 0.035 0.000 1.599 98 N HN 0.414 nan 8.380 nan 0.000 0.476 99 F N 0.000 119.929 119.950 -0.035 0.000 2.286 99 F HA 0.000 4.528 4.527 0.001 0.000 0.279 99 F CA 0.000 57.978 58.000 -0.037 0.000 1.383 99 F CB 0.000 38.972 39.000 -0.046 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574