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 2q3k_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK 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 0.000 177.310 177.300 0.016 0.000 1.155 1 P CA 0.000 63.119 63.100 0.032 0.000 0.800 1 P CB 0.000 31.719 31.700 0.032 0.000 0.726 2 Q N 1.701 121.513 119.800 0.019 0.000 2.293 2 Q HA 0.716 5.055 4.340 -0.002 0.000 0.261 2 Q C -1.144 174.867 176.000 0.018 0.000 0.960 2 Q CA -0.619 55.193 55.803 0.015 0.000 0.882 2 Q CB 1.049 29.800 28.738 0.020 0.000 1.275 2 Q HN 0.437 nan 8.270 nan 0.000 0.445 3 I N 3.930 124.505 120.570 0.008 0.000 2.410 3 I HA 0.259 4.428 4.170 -0.002 0.000 0.286 3 I C 0.338 176.454 176.117 -0.002 0.000 1.009 3 I CA -0.691 60.616 61.300 0.011 0.000 1.111 3 I CB 1.886 39.886 38.000 0.001 0.000 1.262 3 I HN 0.740 nan 8.210 nan 0.000 0.443 4 T N 3.650 118.213 114.554 0.016 0.000 2.788 4 T HA 0.481 4.830 4.350 -0.002 0.000 0.280 4 T C 0.442 175.106 174.700 -0.060 0.000 0.984 4 T CA -0.530 61.544 62.100 -0.043 0.000 0.972 4 T CB 1.222 70.093 68.868 0.005 0.000 1.039 4 T HN 0.484 nan 8.240 nan 0.000 0.530 5 L N -0.583 120.525 121.223 -0.191 0.000 3.168 5 L HA 0.336 4.675 4.340 -0.002 0.000 0.277 5 L C 1.208 178.017 176.870 -0.102 0.000 1.245 5 L CA -0.588 54.169 54.840 -0.139 0.000 1.035 5 L CB -0.191 41.763 42.059 -0.176 0.000 1.399 5 L HN 0.767 nan 8.230 nan 0.000 0.580 6 W N 1.807 123.099 121.300 -0.013 0.000 2.363 6 W HA -0.135 4.524 4.660 -0.002 0.000 0.296 6 W C 1.582 178.093 176.519 -0.013 0.000 1.212 6 W CA 0.851 58.188 57.345 -0.013 0.000 1.260 6 W CB 0.099 29.554 29.460 -0.009 0.000 1.131 6 W HN 0.113 nan 8.180 nan 0.000 0.530 7 K N 0.690 121.224 120.400 0.224 0.000 2.352 7 K HA 0.528 4.847 4.320 -0.002 0.000 0.240 7 K C -0.311 176.328 176.600 0.064 0.000 1.017 7 K CA -1.033 55.325 56.287 0.118 0.000 0.851 7 K CB 0.357 32.916 32.500 0.098 0.000 1.261 7 K HN -0.066 nan 8.250 nan 0.000 0.451 8 R N 2.010 122.533 120.500 0.040 0.000 2.538 8 R HA 0.084 4.423 4.340 -0.002 0.000 0.282 8 R C -1.898 174.412 176.300 0.017 0.000 1.009 8 R CA -1.108 55.003 56.100 0.018 0.000 1.063 8 R CB 0.312 30.619 30.300 0.012 0.000 0.945 8 R HN 0.494 nan 8.270 nan 0.000 0.414 9 P HA 0.059 nan 4.420 nan 0.000 0.244 9 P C -0.740 176.560 177.300 0.001 0.000 1.769 9 P CA 0.193 63.295 63.100 0.003 0.000 1.102 9 P CB 0.151 31.845 31.700 -0.009 0.000 1.937 10 L N 3.360 124.587 121.223 0.006 0.000 2.312 10 L HA 0.530 4.869 4.340 -0.002 0.000 0.281 10 L C 0.911 177.784 176.870 0.005 0.000 1.070 10 L CA -0.779 54.063 54.840 0.004 0.000 0.805 10 L CB 1.590 43.652 42.059 0.005 0.000 1.174 10 L HN 0.141 nan 8.230 nan 0.000 0.434 11 V N -0.941 118.974 119.914 0.002 0.000 3.160 11 V HA 0.587 4.706 4.120 -0.002 0.000 0.310 11 V C -0.174 175.923 176.094 0.005 0.000 1.181 11 V CA -0.700 61.603 62.300 0.005 0.000 1.047 11 V CB 1.923 33.746 31.823 0.002 0.000 1.068 11 V HN 0.615 nan 8.190 nan 0.000 0.441 12 T N 3.437 117.997 114.554 0.010 0.000 2.817 12 T HA 0.670 5.019 4.350 -0.002 0.000 0.293 12 T C -0.078 174.628 174.700 0.011 0.000 0.964 12 T CA 0.217 62.322 62.100 0.009 0.000 1.085 12 T CB 0.277 69.152 68.868 0.012 0.000 0.921 12 T HN 0.941 nan 8.240 nan 0.000 0.502 13 I N 0.601 121.174 120.570 0.005 0.000 2.646 13 I HA 0.764 4.933 4.170 -0.002 0.000 0.299 13 I C -0.580 175.538 176.117 0.001 0.000 1.036 13 I CA -1.306 59.997 61.300 0.005 0.000 1.074 13 I CB 2.006 40.005 38.000 0.000 0.000 1.258 13 I HN 0.348 nan 8.210 nan 0.000 0.430 14 R N 5.457 125.959 120.500 0.003 0.000 2.534 14 R HA 0.725 5.064 4.340 -0.002 0.000 0.301 14 R C -1.261 175.035 176.300 -0.007 0.000 0.961 14 R CA -0.791 55.308 56.100 -0.003 0.000 0.871 14 R CB 2.703 33.003 30.300 0.001 0.000 1.170 14 R HN 0.822 nan 8.270 nan 0.000 0.446 15 I N 0.198 120.759 120.570 -0.016 0.000 2.512 15 I HA 0.353 4.522 4.170 -0.002 0.000 0.287 15 I C 0.522 176.622 176.117 -0.029 0.000 1.069 15 I CA 0.025 61.311 61.300 -0.023 0.000 1.056 15 I CB 1.812 39.791 38.000 -0.035 0.000 1.229 15 I HN 0.847 nan 8.210 nan 0.000 0.429 16 G N 4.877 113.663 108.800 -0.023 0.000 2.390 16 G HA2 -0.128 3.831 3.960 -0.002 0.000 0.299 16 G HA3 -0.128 3.831 3.960 -0.002 0.000 0.299 16 G C 1.070 175.958 174.900 -0.019 0.000 1.002 16 G CA 0.587 45.674 45.100 -0.022 0.000 0.979 16 G HN 2.150 nan 8.290 nan 0.000 0.513 17 G N -3.481 105.311 108.800 -0.014 0.000 2.179 17 G HA2 0.236 4.195 3.960 -0.002 0.000 0.260 17 G HA3 0.236 4.195 3.960 -0.002 0.000 0.260 17 G C 0.509 175.401 174.900 -0.014 0.000 0.977 17 G CA 1.556 46.649 45.100 -0.012 0.000 0.641 17 G HN 2.264 nan 8.290 nan 0.000 0.533 18 Q N -0.554 119.234 119.800 -0.019 0.000 2.256 18 Q HA 0.822 5.161 4.340 -0.002 0.000 0.254 18 Q C -0.233 175.757 176.000 -0.016 0.000 0.916 18 Q CA -0.169 55.621 55.803 -0.020 0.000 0.932 18 Q CB 1.748 30.468 28.738 -0.029 0.000 1.207 18 Q HN 1.319 nan 8.270 nan 0.000 0.426 19 L N 2.007 123.222 121.223 -0.013 0.000 2.305 19 L HA 0.685 5.024 4.340 -0.002 0.000 0.284 19 L C -0.630 176.234 176.870 -0.010 0.000 1.013 19 L CA -0.139 54.696 54.840 -0.009 0.000 0.819 19 L CB 1.682 43.738 42.059 -0.006 0.000 1.227 19 L HN 0.808 nan 8.230 nan 0.000 0.417 20 K N 2.766 123.160 120.400 -0.010 0.000 2.466 20 K HA 0.489 4.808 4.320 -0.002 0.000 0.260 20 K C -1.447 175.149 176.600 -0.007 0.000 1.011 20 K CA -0.820 55.460 56.287 -0.011 0.000 0.871 20 K CB 2.079 34.569 32.500 -0.016 0.000 1.404 20 K HN 0.586 nan 8.250 nan 0.000 0.450 21 E N 0.929 121.125 120.200 -0.007 0.000 2.175 21 E HA 0.627 4.976 4.350 -0.002 0.000 0.278 21 E C -1.602 174.994 176.600 -0.007 0.000 0.969 21 E CA -0.744 55.654 56.400 -0.004 0.000 0.796 21 E CB 1.441 31.139 29.700 -0.003 0.000 1.104 21 E HN 0.597 nan 8.360 nan 0.000 0.395 22 A N 4.079 126.896 122.820 -0.006 0.000 2.475 22 A HA 0.489 4.808 4.320 -0.002 0.000 0.301 22 A C -1.585 175.995 177.584 -0.008 0.000 1.059 22 A CA -0.822 51.211 52.037 -0.008 0.000 0.710 22 A CB 1.400 20.395 19.000 -0.009 0.000 1.288 22 A HN 0.615 nan 8.150 nan 0.000 0.408 23 L N 1.888 123.106 121.223 -0.010 0.000 2.290 23 L HA 0.454 4.793 4.340 -0.002 0.000 0.284 23 L C -0.525 176.336 176.870 -0.014 0.000 1.078 23 L CA -0.069 54.765 54.840 -0.011 0.000 0.815 23 L CB 0.365 42.417 42.059 -0.012 0.000 1.162 23 L HN 0.574 nan 8.230 nan 0.000 0.435 24 L N 5.185 126.398 121.223 -0.016 0.000 2.369 24 L HA 0.276 4.615 4.340 -0.002 0.000 0.279 24 L C -0.291 176.566 176.870 -0.021 0.000 1.108 24 L CA 0.015 54.843 54.840 -0.021 0.000 0.852 24 L CB 0.363 42.407 42.059 -0.025 0.000 1.169 24 L HN 0.571 nan 8.230 nan 0.000 0.452 25 D N 1.832 122.220 120.400 -0.021 0.000 2.378 25 D HA 0.088 4.727 4.640 -0.002 0.000 0.265 25 D C 1.132 177.420 176.300 -0.020 0.000 1.229 25 D CA -0.330 53.657 54.000 -0.021 0.000 0.914 25 D CB 1.275 42.063 40.800 -0.020 0.000 1.140 25 D HN 0.593 nan 8.370 nan 0.000 0.516 26 T N -0.674 113.867 114.554 -0.021 0.000 2.962 26 T HA -0.010 4.339 4.350 -0.002 0.000 0.270 26 T C 1.895 176.586 174.700 -0.016 0.000 1.088 26 T CA 0.959 63.049 62.100 -0.016 0.000 1.127 26 T CB -0.002 68.858 68.868 -0.014 0.000 0.883 26 T HN 0.264 nan 8.240 nan 0.000 0.493 27 G N 1.505 110.292 108.800 -0.022 0.000 2.422 27 G HA2 0.311 4.270 3.960 -0.002 0.000 0.218 27 G HA3 0.311 4.270 3.960 -0.002 0.000 0.218 27 G C 0.697 175.584 174.900 -0.023 0.000 1.140 27 G CA 0.202 45.288 45.100 -0.024 0.000 0.775 27 G HN 0.867 nan 8.290 nan 0.000 0.545 28 A N 0.638 123.445 122.820 -0.021 0.000 2.362 28 A HA 0.446 4.765 4.320 -0.002 0.000 0.276 28 A C 0.947 178.524 177.584 -0.011 0.000 1.153 28 A CA -0.245 51.780 52.037 -0.020 0.000 0.813 28 A CB 0.515 19.504 19.000 -0.018 0.000 1.081 28 A HN 0.127 nan 8.150 nan 0.000 0.507 29 D N 0.965 121.360 120.400 -0.007 0.000 2.117 29 D HA -0.055 4.584 4.640 -0.002 0.000 0.197 29 D C 0.030 176.335 176.300 0.008 0.000 0.987 29 D CA 1.530 55.531 54.000 0.002 0.000 0.829 29 D CB 0.201 41.005 40.800 0.008 0.000 0.961 29 D HN 0.630 nan 8.370 nan 0.000 0.460 30 D N -0.740 119.665 120.400 0.008 0.000 2.450 30 D HA 0.268 4.907 4.640 -0.002 0.000 0.238 30 D C -0.425 175.882 176.300 0.011 0.000 1.020 30 D CA -0.344 53.666 54.000 0.016 0.000 1.010 30 D CB 1.652 42.468 40.800 0.026 0.000 1.342 30 D HN -0.275 nan 8.370 nan 0.000 0.530 31 T N 0.527 115.092 114.554 0.018 0.000 2.767 31 T HA 0.437 4.786 4.350 -0.002 0.000 0.288 31 T C -0.208 174.502 174.700 0.017 0.000 0.963 31 T CA -0.463 61.645 62.100 0.013 0.000 1.019 31 T CB 0.893 69.769 68.868 0.014 0.000 0.923 31 T HN 0.020 nan 8.240 nan 0.000 0.468 32 V N 5.737 125.655 119.914 0.007 0.000 2.407 32 V HA 0.457 4.576 4.120 -0.002 0.000 0.291 32 V C -0.269 175.823 176.094 -0.003 0.000 1.018 32 V CA -0.820 61.484 62.300 0.006 0.000 0.842 32 V CB 1.242 33.065 31.823 0.000 0.000 0.996 32 V HN 0.728 nan 8.190 nan 0.000 0.426 33 L N 4.114 125.333 121.223 -0.005 0.000 2.331 33 L HA 0.562 4.901 4.340 -0.002 0.000 0.275 33 L C 0.835 177.689 176.870 -0.026 0.000 1.022 33 L CA -0.684 54.145 54.840 -0.019 0.000 0.812 33 L CB 1.867 43.907 42.059 -0.031 0.000 1.257 33 L HN 0.805 nan 8.230 nan 0.000 0.435 34 E N 1.855 122.038 120.200 -0.028 0.000 2.461 34 E HA -0.025 4.324 4.350 -0.002 0.000 0.263 34 E C -0.602 175.971 176.600 -0.044 0.000 1.143 34 E CA -0.606 55.775 56.400 -0.032 0.000 0.994 34 E CB 0.562 30.245 29.700 -0.028 0.000 0.973 34 E HN 0.350 nan 8.360 nan 0.000 0.457 35 E N 1.472 121.645 120.200 -0.045 0.000 2.558 35 E HA -0.002 4.347 4.350 -0.002 0.000 0.255 35 E C -0.002 176.558 176.600 -0.067 0.000 0.968 35 E CA 0.811 57.175 56.400 -0.059 0.000 0.939 35 E CB 0.175 29.844 29.700 -0.051 0.000 0.921 35 E HN 0.508 nan 8.360 nan 0.000 0.477 36 M N 1.154 120.699 119.600 -0.093 0.000 2.490 36 M HA 0.383 4.862 4.480 -0.002 0.000 0.286 36 M C -1.211 175.003 176.300 -0.144 0.000 1.185 36 M CA -1.002 54.235 55.300 -0.104 0.000 0.912 36 M CB 1.432 33.967 32.600 -0.107 0.000 1.744 36 M HN -0.142 nan 8.290 nan 0.000 0.494 37 N N 2.640 121.271 118.700 -0.114 0.000 2.475 37 N HA 0.602 5.341 4.740 -0.002 0.000 0.267 37 N C -1.386 174.009 175.510 -0.191 0.000 1.169 37 N CA 0.143 53.124 53.050 -0.114 0.000 0.947 37 N CB 0.606 39.064 38.487 -0.048 0.000 1.061 37 N HN 0.581 nan 8.380 nan 0.000 0.466 38 L N 3.078 124.100 121.223 -0.334 0.000 2.341 38 L HA 0.634 4.973 4.340 -0.002 0.000 0.267 38 L C -1.948 174.839 176.870 -0.138 0.000 1.009 38 L CA -1.953 52.652 54.840 -0.392 0.000 0.819 38 L CB 1.833 43.367 42.059 -0.874 0.000 1.323 38 L HN 0.362 nan 8.230 nan 0.000 0.425 39 P HA 0.447 nan 4.420 nan 0.000 0.274 39 P C -0.120 177.318 177.300 0.230 0.000 1.237 39 P CA 0.103 63.263 63.100 0.099 0.000 0.793 39 P CB 1.070 32.804 31.700 0.056 0.000 0.977 40 G N -1.404 107.539 108.800 0.239 0.000 2.661 40 G HA2 0.308 4.267 3.960 -0.002 0.000 0.685 40 G HA3 0.308 4.267 3.960 -0.002 0.000 0.685 40 G C -0.427 174.635 174.900 0.270 0.000 1.298 40 G CA -0.349 44.891 45.100 0.233 0.000 0.855 40 G HN 0.664 nan 8.290 nan 0.000 0.560 41 K N 0.240 120.709 120.400 0.114 0.000 2.382 41 K HA 0.584 4.903 4.320 -0.002 0.000 0.275 41 K C 0.552 177.104 176.600 -0.079 0.000 1.009 41 K CA 0.894 57.160 56.287 -0.037 0.000 0.970 41 K CB 0.304 32.753 32.500 -0.086 0.000 0.934 41 K HN 1.810 nan 8.250 nan 0.000 0.479 42 W N 0.923 122.025 121.300 -0.329 0.000 2.864 42 W HA 0.652 5.312 4.660 -0.001 0.000 0.343 42 W C -0.514 175.838 176.519 -0.279 0.000 1.109 42 W CA -1.131 55.885 57.345 -0.548 0.000 1.192 42 W CB 0.962 29.751 29.460 -1.118 0.000 1.426 42 W HN 0.730 nan 8.180 nan 0.000 0.529 43 K N 1.381 121.791 120.400 0.016 0.000 2.375 43 K HA 0.616 4.935 4.320 -0.002 0.000 0.249 43 K C -2.876 173.858 176.600 0.223 0.000 0.942 43 K CA -1.969 54.321 56.287 0.006 0.000 0.806 43 K CB 2.172 34.643 32.500 -0.047 0.000 1.227 43 K HN -0.036 nan 8.250 nan 0.000 0.430 44 P HA 0.102 nan 4.420 nan 0.000 0.268 44 P C -1.171 176.196 177.300 0.113 0.000 1.205 44 P CA -0.164 63.063 63.100 0.212 0.000 0.771 44 P CB 0.683 32.489 31.700 0.176 0.000 0.858 45 K N 1.990 122.451 120.400 0.103 0.000 2.512 45 K HA 0.595 4.914 4.320 -0.002 0.000 0.263 45 K C -1.236 175.421 176.600 0.095 0.000 0.966 45 K CA -0.790 55.547 56.287 0.083 0.000 0.851 45 K CB 1.394 33.943 32.500 0.082 0.000 1.395 45 K HN 0.301 nan 8.250 nan 0.000 0.440 46 M N 4.404 124.070 119.600 0.110 0.000 2.243 46 M HA 0.416 4.895 4.480 -0.002 0.000 0.324 46 M C -0.403 176.087 176.300 0.317 0.000 1.031 46 M CA -0.717 54.698 55.300 0.191 0.000 0.949 46 M CB 0.965 33.622 32.600 0.094 0.000 1.615 46 M HN 0.558 nan 8.290 nan 0.000 0.430 47 I N -0.272 120.484 120.570 0.310 0.000 2.509 47 I HA 0.890 5.059 4.170 -0.002 0.000 0.293 47 I C 0.219 176.257 176.117 -0.132 0.000 1.020 47 I CA -0.840 60.552 61.300 0.153 0.000 1.088 47 I CB 2.029 40.058 38.000 0.048 0.000 1.267 47 I HN 0.646 nan 8.210 nan 0.000 0.430 48 G N 2.972 111.410 108.800 -0.604 0.000 2.400 48 G HA2 0.691 4.650 3.960 -0.002 0.000 0.301 48 G HA3 0.691 4.650 3.960 -0.002 0.000 0.301 48 G C -0.342 174.244 174.900 -0.523 0.000 1.154 48 G CA -0.417 43.932 45.100 -1.252 0.000 0.852 48 G HN 1.070 nan 8.290 nan 0.000 0.511 49 G N -0.349 108.195 108.800 -0.426 0.000 3.022 49 G HA2 0.424 4.383 3.960 -0.002 0.000 0.284 49 G HA3 0.424 4.383 3.960 -0.002 0.000 0.284 49 G C 0.880 175.676 174.900 -0.174 0.000 1.375 49 G CA -0.738 44.229 45.100 -0.220 0.000 0.902 49 G HN 0.492 nan 8.290 nan 0.000 0.538 50 I N 0.433 120.940 120.570 -0.106 0.000 2.335 50 I HA -0.130 4.039 4.170 -0.002 0.000 0.251 50 I C 2.532 178.616 176.117 -0.056 0.000 1.129 50 I CA 1.755 63.012 61.300 -0.072 0.000 1.402 50 I CB 0.045 38.015 38.000 -0.050 0.000 1.069 50 I HN 0.554 nan 8.210 nan 0.000 0.424 51 G N -0.340 108.428 108.800 -0.053 0.000 2.880 51 G HA2 0.408 4.367 3.960 -0.002 0.000 0.209 51 G HA3 0.408 4.367 3.960 -0.002 0.000 0.209 51 G C 0.655 175.550 174.900 -0.008 0.000 1.157 51 G CA 0.601 45.687 45.100 -0.025 0.000 0.779 51 G HN 0.603 nan 8.290 nan 0.000 0.539 52 G N -0.964 107.811 108.800 -0.041 0.000 2.280 52 G HA2 0.133 4.092 3.960 -0.002 0.000 0.277 52 G HA3 0.133 4.092 3.960 -0.002 0.000 0.277 52 G C -1.167 173.690 174.900 -0.071 0.000 1.288 52 G CA -1.026 44.090 45.100 0.028 0.000 1.075 52 G HN 0.162 nan 8.290 nan 0.000 0.480 53 F N 0.856 120.808 119.950 0.004 0.000 2.458 53 F HA 0.790 5.316 4.527 -0.001 0.000 0.330 53 F C 0.988 176.790 175.800 0.005 0.000 1.082 53 F CA -0.435 57.568 58.000 0.005 0.000 0.995 53 F CB 1.819 40.823 39.000 0.007 0.000 1.170 53 F HN 0.614 nan 8.300 nan 0.000 0.478 54 I N -0.456 120.214 120.570 0.167 0.000 2.740 54 I HA 0.563 4.732 4.170 -0.002 0.000 0.303 54 I C -0.920 175.271 176.117 0.123 0.000 1.044 54 I CA -1.099 60.269 61.300 0.112 0.000 1.064 54 I CB 2.001 40.031 38.000 0.050 0.000 1.249 54 I HN 0.447 nan 8.210 nan 0.000 0.433 55 K N 4.125 124.577 120.400 0.086 0.000 2.205 55 K HA 0.638 4.957 4.320 -0.002 0.000 0.279 55 K C -0.712 175.915 176.600 0.046 0.000 1.027 55 K CA -0.576 55.755 56.287 0.074 0.000 0.932 55 K CB 1.386 33.922 32.500 0.060 0.000 1.032 55 K HN 0.686 nan 8.250 nan 0.000 0.466 56 V N 0.658 120.602 119.914 0.050 0.000 3.158 56 V HA 0.627 4.746 4.120 -0.002 0.000 0.311 56 V C -1.047 175.057 176.094 0.016 0.000 1.181 56 V CA -1.269 61.044 62.300 0.022 0.000 1.054 56 V CB 1.799 33.645 31.823 0.040 0.000 1.085 56 V HN 0.771 nan 8.190 nan 0.000 0.446 57 R N 1.415 121.892 120.500 -0.038 0.000 2.295 57 R HA 0.479 4.818 4.340 -0.002 0.000 0.324 57 R C -0.667 175.658 176.300 0.041 0.000 0.968 57 R CA -0.432 55.626 56.100 -0.069 0.000 0.837 57 R CB 1.748 31.760 30.300 -0.480 0.000 1.133 57 R HN 0.873 nan 8.270 nan 0.000 0.450 58 Q N 3.470 123.305 119.800 0.058 0.000 2.296 58 Q HA 0.197 4.536 4.340 -0.002 0.000 0.257 58 Q C -1.404 174.588 176.000 -0.014 0.000 0.942 58 Q CA -0.351 55.496 55.803 0.074 0.000 0.939 58 Q CB 0.704 29.484 28.738 0.071 0.000 1.198 58 Q HN 0.512 nan 8.270 nan 0.000 0.429 59 Y N 2.188 122.556 120.300 0.113 0.000 2.393 59 Y HA 0.332 4.882 4.550 -0.001 0.000 0.341 59 Y C -0.274 175.670 175.900 0.072 0.000 0.988 59 Y CA -0.826 57.341 58.100 0.111 0.000 1.078 59 Y CB 1.667 40.179 38.460 0.087 0.000 1.203 59 Y HN 0.583 nan 8.280 nan 0.000 0.453 60 D N 2.338 122.860 120.400 0.204 0.000 2.228 60 D HA 0.189 4.828 4.640 -0.002 0.000 0.247 60 D C -0.409 175.958 176.300 0.113 0.000 0.995 60 D CA -0.253 53.822 54.000 0.125 0.000 0.903 60 D CB 1.256 42.105 40.800 0.082 0.000 1.205 60 D HN 0.494 nan 8.370 nan 0.000 0.459 61 Q N 0.263 120.111 119.800 0.079 0.000 2.451 61 Q HA -0.174 4.165 4.340 -0.002 0.000 0.305 61 Q C -0.518 175.518 176.000 0.060 0.000 1.345 61 Q CA 0.640 56.480 55.803 0.061 0.000 0.854 61 Q CB -1.136 27.633 28.738 0.053 0.000 1.162 61 Q HN 0.406 nan 8.270 nan 0.000 0.440 62 I N 1.604 122.209 120.570 0.060 0.000 2.331 62 I HA 0.270 4.439 4.170 -0.002 0.000 0.292 62 I C -1.893 174.238 176.117 0.023 0.000 0.998 62 I CA -2.437 58.885 61.300 0.037 0.000 1.267 62 I CB 0.925 38.939 38.000 0.024 0.000 1.386 62 I HN -0.104 nan 8.210 nan 0.000 0.476 63 P HA 0.407 nan 4.420 nan 0.000 0.282 63 P C -0.616 176.687 177.300 0.006 0.000 1.262 63 P CA -0.101 63.007 63.100 0.013 0.000 0.773 63 P CB 0.721 32.428 31.700 0.011 0.000 0.879 64 I N 1.937 122.514 120.570 0.011 0.000 2.466 64 I HA 0.296 4.465 4.170 -0.002 0.000 0.289 64 I C 0.382 176.511 176.117 0.020 0.000 1.026 64 I CA -0.872 60.434 61.300 0.009 0.000 1.078 64 I CB 2.360 40.364 38.000 0.006 0.000 1.249 64 I HN 0.267 nan 8.210 nan 0.000 0.429 65 E N 6.897 127.109 120.200 0.020 0.000 2.229 65 E HA 0.492 4.841 4.350 -0.002 0.000 0.283 65 E C -1.211 175.413 176.600 0.039 0.000 1.030 65 E CA -0.414 56.006 56.400 0.034 0.000 0.836 65 E CB 1.035 30.750 29.700 0.025 0.000 1.068 65 E HN 0.450 nan 8.360 nan 0.000 0.401 66 I N 4.652 125.260 120.570 0.064 0.000 2.411 66 I HA 0.167 4.336 4.170 -0.002 0.000 0.284 66 I C -0.249 175.927 176.117 0.098 0.000 1.012 66 I CA -0.883 60.448 61.300 0.052 0.000 1.119 66 I CB 1.347 39.358 38.000 0.018 0.000 1.261 66 I HN 0.721 nan 8.210 nan 0.000 0.448 67 C N 5.393 124.743 119.300 0.082 0.000 4.028 67 C HA -0.159 4.300 4.460 -0.002 0.000 0.300 67 C C 1.691 176.801 174.990 0.200 0.000 1.399 67 C CA 0.725 59.815 59.018 0.120 0.000 2.051 67 C CB -2.593 25.211 27.740 0.107 0.000 1.318 67 C HN 1.326 nan 8.230 nan 0.000 0.696 68 G N -1.198 107.671 108.800 0.114 0.000 2.212 68 G HA2 -0.268 3.692 3.960 -0.002 0.000 0.266 68 G HA3 -0.268 3.692 3.960 -0.002 0.000 0.266 68 G C -0.249 174.650 174.900 -0.000 0.000 0.978 68 G CA 0.778 45.903 45.100 0.042 0.000 0.632 68 G HN 0.873 nan 8.290 nan 0.000 0.537 69 H N 1.142 120.213 119.070 0.002 0.000 2.527 69 H HA 0.628 5.183 4.556 -0.002 0.000 0.321 69 H C 0.700 176.029 175.328 0.003 0.000 1.087 69 H CA 0.658 56.707 56.048 0.003 0.000 1.337 69 H CB 1.057 30.821 29.762 0.003 0.000 1.440 69 H HN 0.608 nan 8.280 nan 0.000 0.490 70 K N 1.896 122.350 120.400 0.089 0.000 2.312 70 K HA 0.693 5.012 4.320 -0.002 0.000 0.287 70 K C -0.139 176.499 176.600 0.063 0.000 1.062 70 K CA -0.157 56.164 56.287 0.056 0.000 0.934 70 K CB 0.313 32.828 32.500 0.026 0.000 1.027 70 K HN 0.801 nan 8.250 nan 0.000 0.478 71 A N 2.012 124.861 122.820 0.050 0.000 2.380 71 A HA 0.927 5.246 4.320 -0.002 0.000 0.315 71 A C -0.734 176.868 177.584 0.030 0.000 1.101 71 A CA -0.749 51.312 52.037 0.040 0.000 0.771 71 A CB 0.914 19.935 19.000 0.034 0.000 1.287 71 A HN 0.761 nan 8.150 nan 0.000 0.436 72 I N 1.073 121.660 120.570 0.029 0.000 2.586 72 I HA 0.636 4.805 4.170 -0.002 0.000 0.288 72 I C 0.330 176.467 176.117 0.032 0.000 1.147 72 I CA -0.206 61.112 61.300 0.029 0.000 1.047 72 I CB 2.147 40.164 38.000 0.027 0.000 1.244 72 I HN 1.007 nan 8.210 nan 0.000 0.429 73 G N 3.378 112.200 108.800 0.037 0.000 2.364 73 G HA2 0.283 4.242 3.960 -0.002 0.000 0.286 73 G HA3 0.283 4.242 3.960 -0.002 0.000 0.286 73 G C -1.278 173.655 174.900 0.056 0.000 1.241 73 G CA -0.417 44.708 45.100 0.042 0.000 0.887 73 G HN 0.316 nan 8.290 nan 0.000 0.484 74 T N 0.396 114.985 114.554 0.057 0.000 2.832 74 T HA 0.535 4.884 4.350 -0.002 0.000 0.296 74 T C -0.320 174.426 174.700 0.076 0.000 0.968 74 T CA 0.083 62.229 62.100 0.077 0.000 1.107 74 T CB 1.206 70.115 68.868 0.067 0.000 0.916 74 T HN 0.579 nan 8.240 nan 0.000 0.517 75 V N 5.220 125.200 119.914 0.110 0.000 2.588 75 V HA 0.446 4.565 4.120 -0.002 0.000 0.304 75 V C -0.373 175.809 176.094 0.146 0.000 1.042 75 V CA -0.900 61.456 62.300 0.095 0.000 0.877 75 V CB 1.764 33.622 31.823 0.059 0.000 0.996 75 V HN 0.704 nan 8.190 nan 0.000 0.425 76 L N 5.033 126.316 121.223 0.099 0.000 2.282 76 L HA 0.673 5.012 4.340 -0.002 0.000 0.288 76 L C -0.633 176.282 176.870 0.075 0.000 1.033 76 L CA -0.780 54.122 54.840 0.103 0.000 0.807 76 L CB 1.750 43.849 42.059 0.067 0.000 1.209 76 L HN 0.331 nan 8.230 nan 0.000 0.423 77 V N 2.332 122.299 119.914 0.088 0.000 2.417 77 V HA 0.912 5.031 4.120 -0.002 0.000 0.291 77 V C 0.428 176.511 176.094 -0.018 0.000 1.024 77 V CA -0.220 62.093 62.300 0.021 0.000 0.861 77 V CB 1.324 33.152 31.823 0.010 0.000 0.985 77 V HN 0.996 nan 8.190 nan 0.000 0.436 78 G N 4.997 113.782 108.800 -0.025 0.000 2.554 78 G HA2 0.541 4.500 3.960 -0.002 0.000 0.306 78 G HA3 0.541 4.500 3.960 -0.002 0.000 0.306 78 G C -3.235 171.650 174.900 -0.024 0.000 1.320 78 G CA -0.760 44.323 45.100 -0.028 0.000 0.800 78 G HN 0.403 nan 8.290 nan 0.000 0.481 79 P HA 0.238 nan 4.420 nan 0.000 0.244 79 P C -0.321 176.972 177.300 -0.011 0.000 1.769 79 P CA 0.379 63.471 63.100 -0.014 0.000 1.102 79 P CB 0.363 32.058 31.700 -0.009 0.000 1.937 80 T N 2.892 117.437 114.554 -0.015 0.000 2.829 80 T HA 0.456 4.805 4.350 -0.002 0.000 0.280 80 T C -1.418 173.273 174.700 -0.015 0.000 0.999 80 T CA -2.230 59.861 62.100 -0.014 0.000 0.983 80 T CB 1.293 70.153 68.868 -0.015 0.000 0.968 80 T HN 0.057 nan 8.240 nan 0.000 0.446 81 P HA 0.131 nan 4.420 nan 0.000 0.229 81 P C 0.207 177.499 177.300 -0.013 0.000 1.160 81 P CA 0.325 63.417 63.100 -0.012 0.000 0.777 81 P CB 0.292 31.986 31.700 -0.011 0.000 0.814 82 V N 0.945 120.850 119.914 -0.014 0.000 2.638 82 V HA 0.365 4.484 4.120 -0.002 0.000 0.306 82 V C -0.891 175.194 176.094 -0.014 0.000 1.052 82 V CA -1.151 61.141 62.300 -0.013 0.000 0.885 82 V CB 1.639 33.454 31.823 -0.012 0.000 0.999 82 V HN -0.105 nan 8.190 nan 0.000 0.424 83 N N 6.689 125.380 118.700 -0.014 0.000 2.447 83 N HA 0.276 5.015 4.740 -0.002 0.000 0.263 83 N C -0.263 175.240 175.510 -0.013 0.000 1.226 83 N CA 0.364 53.405 53.050 -0.014 0.000 0.906 83 N CB 0.999 39.477 38.487 -0.015 0.000 1.060 83 N HN 0.842 nan 8.380 nan 0.000 0.468 84 I N -0.469 120.094 120.570 -0.012 0.000 2.406 84 I HA 0.442 4.612 4.170 -0.002 0.000 0.290 84 I C -0.708 175.403 176.117 -0.010 0.000 0.999 84 I CA -0.903 60.390 61.300 -0.012 0.000 1.124 84 I CB 1.451 39.442 38.000 -0.015 0.000 1.289 84 I HN 0.079 nan 8.210 nan 0.000 0.441 85 I N 6.072 126.635 120.570 -0.011 0.000 2.297 85 I HA 0.428 4.597 4.170 -0.002 0.000 0.291 85 I C 0.992 177.103 176.117 -0.010 0.000 1.033 85 I CA 0.095 61.389 61.300 -0.009 0.000 1.253 85 I CB 0.515 38.508 38.000 -0.013 0.000 1.396 85 I HN 0.860 nan 8.210 nan 0.000 0.476 86 G N 5.712 114.509 108.800 -0.005 0.000 2.537 86 G HA2 0.362 4.321 3.960 -0.002 0.000 0.297 86 G HA3 0.362 4.321 3.960 -0.002 0.000 0.297 86 G C 0.902 175.799 174.900 -0.004 0.000 1.310 86 G CA -0.525 44.572 45.100 -0.005 0.000 1.027 86 G HN 0.567 nan 8.290 nan 0.000 0.505 87 R N 0.101 120.599 120.500 -0.003 0.000 2.127 87 R HA -0.140 4.199 4.340 -0.002 0.000 0.238 87 R C 2.423 178.725 176.300 0.003 0.000 1.134 87 R CA 1.489 57.588 56.100 -0.001 0.000 0.975 87 R CB -0.174 30.126 30.300 0.000 0.000 0.865 87 R HN 0.722 nan 8.270 nan 0.000 0.447 88 N N 1.125 119.829 118.700 0.008 0.000 2.223 88 N HA -0.189 4.550 4.740 -0.002 0.000 0.185 88 N C 1.516 177.033 175.510 0.012 0.000 1.016 88 N CA 1.427 54.485 53.050 0.013 0.000 0.863 88 N CB -0.176 38.322 38.487 0.019 0.000 0.983 88 N HN 0.301 nan 8.380 nan 0.000 0.429 89 L N -0.234 120.994 121.223 0.008 0.000 2.470 89 L HA 0.222 4.561 4.340 -0.002 0.000 0.219 89 L C 2.419 179.286 176.870 -0.005 0.000 1.071 89 L CA -0.005 54.839 54.840 0.006 0.000 0.850 89 L CB -0.100 41.963 42.059 0.007 0.000 1.040 89 L HN -0.002 nan 8.230 nan 0.000 0.475 90 L N 0.247 121.463 121.223 -0.012 0.000 2.083 90 L HA -0.175 4.164 4.340 -0.002 0.000 0.209 90 L C 2.847 179.703 176.870 -0.023 0.000 1.083 90 L CA 1.967 56.792 54.840 -0.025 0.000 0.752 90 L CB -0.923 41.122 42.059 -0.023 0.000 0.899 90 L HN 0.438 nan 8.230 nan 0.000 0.433 91 T N -2.996 111.552 114.554 -0.010 0.000 2.746 91 T HA -0.266 4.083 4.350 -0.002 0.000 0.267 91 T C 1.757 176.457 174.700 0.001 0.000 1.039 91 T CA 1.206 63.303 62.100 -0.004 0.000 1.142 91 T CB -0.423 68.447 68.868 0.002 0.000 0.866 91 T HN 0.379 nan 8.240 nan 0.000 0.444 92 Q N 1.080 120.884 119.800 0.007 0.000 2.170 92 Q HA 0.027 4.366 4.340 -0.002 0.000 0.203 92 Q C 2.416 178.434 176.000 0.029 0.000 0.976 92 Q CA 1.519 57.333 55.803 0.019 0.000 0.858 92 Q CB -0.544 28.208 28.738 0.024 0.000 0.907 92 Q HN 0.867 nan 8.270 nan 0.000 0.433 93 I N -4.109 116.462 120.570 0.002 0.000 3.793 93 I HA 0.347 4.516 4.170 -0.002 0.000 0.315 93 I C 0.782 176.867 176.117 -0.054 0.000 1.275 93 I CA 0.531 61.819 61.300 -0.019 0.000 1.214 93 I CB 0.062 37.975 38.000 -0.146 0.000 1.018 93 I HN 0.151 nan 8.210 nan 0.000 0.439 94 G N 1.506 110.292 108.800 -0.024 0.000 2.171 94 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.238 94 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.238 94 G C 0.145 175.023 174.900 -0.037 0.000 1.039 94 G CA 0.022 45.114 45.100 -0.014 0.000 0.759 94 G HN 0.572 nan 8.290 nan 0.000 0.501 95 C N 2.234 121.502 119.300 -0.053 0.000 2.499 95 C HA 0.781 5.240 4.460 -0.002 0.000 0.386 95 C C 1.263 176.237 174.990 -0.027 0.000 1.293 95 C CA 0.697 59.683 59.018 -0.053 0.000 1.884 95 C CB -0.642 27.060 27.740 -0.064 0.000 2.509 95 C HN 1.019 nan 8.230 nan 0.000 0.566 96 T N 4.657 119.199 114.554 -0.019 0.000 2.930 96 T HA 0.651 5.000 4.350 -0.002 0.000 0.290 96 T C -0.714 173.989 174.700 0.005 0.000 1.052 96 T CA -0.809 61.287 62.100 -0.006 0.000 1.017 96 T CB 1.082 69.945 68.868 -0.007 0.000 1.137 96 T HN 0.598 nan 8.240 nan 0.000 0.511 97 L N 1.751 122.989 121.223 0.025 0.000 2.309 97 L HA 0.585 4.924 4.340 -0.002 0.000 0.282 97 L C -0.546 176.372 176.870 0.081 0.000 1.036 97 L CA -0.849 54.028 54.840 0.061 0.000 0.806 97 L CB 1.291 43.407 42.059 0.095 0.000 1.220 97 L HN 0.757 nan 8.230 nan 0.000 0.429 98 N N 3.146 121.913 118.700 0.112 0.000 2.371 98 N HA 0.710 5.449 4.740 -0.002 0.000 0.291 98 N C -1.223 174.406 175.510 0.198 0.000 1.053 98 N CA -0.483 52.610 53.050 0.073 0.000 0.870 98 N CB 1.956 40.454 38.487 0.018 0.000 1.503 98 N HN 0.413 nan 8.380 nan 0.000 0.485 99 F N 0.000 119.928 119.950 -0.037 0.000 2.286 99 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 99 F CA 0.000 57.976 58.000 -0.040 0.000 1.383 99 F CB 0.000 38.969 39.000 -0.051 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574