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 3kfs_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVLEEMNLPG 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 0.000 177.304 177.300 0.007 0.000 1.155 1 P CA 0.000 63.110 63.100 0.017 0.000 0.800 1 P CB 0.000 31.709 31.700 0.014 0.000 0.726 2 Q N 0.784 120.593 119.800 0.016 0.000 2.341 2 Q HA 0.679 5.026 4.340 0.010 0.000 0.268 2 Q C -1.267 174.747 176.000 0.022 0.000 1.013 2 Q CA -0.548 55.265 55.803 0.016 0.000 0.798 2 Q CB 1.033 29.785 28.738 0.024 0.000 1.253 2 Q HN 0.387 nan 8.270 nan 0.000 0.457 3 I N 4.124 124.702 120.570 0.012 0.000 2.355 3 I HA 0.273 4.449 4.170 0.010 0.000 0.288 3 I C 0.398 176.519 176.117 0.006 0.000 0.999 3 I CA -0.616 60.693 61.300 0.014 0.000 1.163 3 I CB 1.801 39.801 38.000 0.000 0.000 1.316 3 I HN 0.686 nan 8.210 nan 0.000 0.454 4 T N 3.665 118.238 114.554 0.033 0.000 2.816 4 T HA 0.458 4.815 4.350 0.010 0.000 0.282 4 T C 0.462 175.114 174.700 -0.081 0.000 0.993 4 T CA -0.579 61.511 62.100 -0.015 0.000 0.994 4 T CB 1.326 70.267 68.868 0.121 0.000 1.025 4 T HN 0.464 nan 8.240 nan 0.000 0.529 5 L N -0.300 120.751 121.223 -0.288 0.000 3.066 5 L HA 0.326 4.673 4.340 0.010 0.000 0.265 5 L C 0.926 177.632 176.870 -0.273 0.000 1.232 5 L CA -0.531 54.157 54.840 -0.253 0.000 1.031 5 L CB -0.151 41.740 42.059 -0.281 0.000 1.379 5 L HN 0.768 nan 8.230 nan 0.000 0.563 6 W N 1.603 122.896 121.300 -0.012 0.000 2.465 6 W HA -0.070 4.598 4.660 0.014 0.000 0.268 6 W C 1.323 177.835 176.519 -0.013 0.000 1.242 6 W CA 0.301 57.638 57.345 -0.013 0.000 1.248 6 W CB 0.148 29.602 29.460 -0.010 0.000 1.118 6 W HN 0.111 nan 8.180 nan 0.000 0.587 7 K N -0.210 120.294 120.400 0.174 0.000 2.395 7 K HA 0.533 4.859 4.320 0.010 0.000 0.245 7 K C -0.206 176.416 176.600 0.036 0.000 1.017 7 K CA -1.033 55.310 56.287 0.095 0.000 0.852 7 K CB 1.080 33.636 32.500 0.093 0.000 1.311 7 K HN -0.274 nan 8.250 nan 0.000 0.452 8 R N 1.221 121.733 120.500 0.020 0.000 2.585 8 R HA 0.046 4.392 4.340 0.010 0.000 0.275 8 R C -1.872 174.429 176.300 0.001 0.000 1.018 8 R CA -1.071 55.029 56.100 0.000 0.000 1.072 8 R CB 0.045 30.344 30.300 -0.001 0.000 0.953 8 R HN 0.478 nan 8.270 nan 0.000 0.419 9 P HA 0.080 nan 4.420 nan 0.000 0.231 9 P C -0.676 176.620 177.300 -0.007 0.000 1.811 9 P CA 0.141 63.235 63.100 -0.009 0.000 1.051 9 P CB 0.072 31.759 31.700 -0.022 0.000 1.951 10 L N 2.547 123.770 121.223 -0.000 0.000 2.305 10 L HA 0.418 4.765 4.340 0.010 0.000 0.281 10 L C 0.916 177.788 176.870 0.002 0.000 1.085 10 L CA -0.650 54.190 54.840 -0.001 0.000 0.813 10 L CB 1.310 43.370 42.059 0.002 0.000 1.157 10 L HN 0.101 nan 8.230 nan 0.000 0.436 11 V N -0.719 119.195 119.914 0.001 0.000 3.102 11 V HA 0.575 4.701 4.120 0.010 0.000 0.312 11 V C -0.008 176.090 176.094 0.006 0.000 1.135 11 V CA -0.742 61.561 62.300 0.005 0.000 1.022 11 V CB 1.825 33.650 31.823 0.003 0.000 1.056 11 V HN 0.633 nan 8.190 nan 0.000 0.436 12 T N 4.242 118.802 114.554 0.011 0.000 2.851 12 T HA 0.600 4.957 4.350 0.010 0.000 0.298 12 T C 0.076 174.784 174.700 0.012 0.000 0.977 12 T CA 0.336 62.442 62.100 0.010 0.000 1.126 12 T CB 0.129 69.004 68.868 0.012 0.000 0.916 12 T HN 0.906 nan 8.240 nan 0.000 0.529 13 I N -0.298 120.276 120.570 0.006 0.000 2.957 13 I HA 0.807 4.983 4.170 0.010 0.000 0.310 13 I C -0.567 175.551 176.117 0.003 0.000 1.063 13 I CA -1.412 59.892 61.300 0.007 0.000 1.033 13 I CB 2.187 40.188 38.000 0.002 0.000 1.230 13 I HN 0.350 nan 8.210 nan 0.000 0.447 14 K N 3.635 124.038 120.400 0.004 0.000 2.426 14 K HA 0.707 5.033 4.320 0.010 0.000 0.254 14 K C -1.873 174.723 176.600 -0.007 0.000 0.936 14 K CA -0.641 55.645 56.287 -0.002 0.000 0.801 14 K CB 2.215 34.716 32.500 0.001 0.000 1.139 14 K HN 0.806 nan 8.250 nan 0.000 0.424 15 I N 3.175 123.736 120.570 -0.015 0.000 2.548 15 I HA 0.362 4.538 4.170 0.010 0.000 0.287 15 I C 0.201 176.302 176.117 -0.027 0.000 1.103 15 I CA 0.071 61.356 61.300 -0.024 0.000 1.049 15 I CB 1.693 39.672 38.000 -0.036 0.000 1.232 15 I HN 0.879 nan 8.210 nan 0.000 0.429 16 G N 4.897 113.682 108.800 -0.024 0.000 2.356 16 G HA2 -0.153 3.813 3.960 0.010 0.000 0.296 16 G HA3 -0.153 3.813 3.960 0.010 0.000 0.296 16 G C 0.895 175.786 174.900 -0.016 0.000 1.022 16 G CA 0.514 45.601 45.100 -0.022 0.000 0.961 16 G HN 1.989 nan 8.290 nan 0.000 0.510 17 G N -1.451 107.342 108.800 -0.012 0.000 2.366 17 G HA2 -0.152 3.814 3.960 0.010 0.000 0.299 17 G HA3 -0.152 3.814 3.960 0.010 0.000 0.299 17 G C 0.062 174.956 174.900 -0.011 0.000 1.020 17 G CA 1.085 46.180 45.100 -0.009 0.000 1.026 17 G HN 1.192 nan 8.290 nan 0.000 0.512 18 Q N -1.093 118.699 119.800 -0.013 0.000 2.305 18 Q HA 0.501 4.848 4.340 0.010 0.000 0.271 18 Q C -0.071 175.921 176.000 -0.012 0.000 1.046 18 Q CA -0.846 54.949 55.803 -0.014 0.000 0.798 18 Q CB 2.046 30.773 28.738 -0.019 0.000 1.286 18 Q HN 0.333 nan 8.270 nan 0.000 0.435 19 L N 2.549 123.767 121.223 -0.009 0.000 2.305 19 L HA 0.453 4.799 4.340 0.010 0.000 0.281 19 L C 0.106 176.971 176.870 -0.008 0.000 1.085 19 L CA 0.105 54.941 54.840 -0.006 0.000 0.813 19 L CB 0.640 42.697 42.059 -0.003 0.000 1.157 19 L HN 0.412 nan 8.230 nan 0.000 0.436 20 K N 1.818 122.213 120.400 -0.009 0.000 2.263 20 K HA 0.559 4.885 4.320 0.010 0.000 0.249 20 K C -1.179 175.417 176.600 -0.007 0.000 1.076 20 K CA -0.884 55.397 56.287 -0.011 0.000 0.884 20 K CB 2.067 34.557 32.500 -0.017 0.000 1.394 20 K HN 0.422 nan 8.250 nan 0.000 0.476 21 E N -0.079 120.116 120.200 -0.008 0.000 2.266 21 E HA 0.659 5.015 4.350 0.010 0.000 0.268 21 E C -1.883 174.712 176.600 -0.009 0.000 0.879 21 E CA -0.732 55.664 56.400 -0.006 0.000 0.762 21 E CB 1.964 31.661 29.700 -0.005 0.000 1.199 21 E HN 0.606 nan 8.360 nan 0.000 0.422 22 A N 2.898 125.714 122.820 -0.007 0.000 2.609 22 A HA 0.546 4.872 4.320 0.010 0.000 0.291 22 A C -1.953 175.625 177.584 -0.010 0.000 1.096 22 A CA -0.748 51.283 52.037 -0.010 0.000 0.684 22 A CB 1.236 20.229 19.000 -0.012 0.000 1.282 22 A HN 0.502 nan 8.150 nan 0.000 0.412 23 L N 1.177 122.392 121.223 -0.013 0.000 2.265 23 L HA 0.554 4.900 4.340 0.010 0.000 0.288 23 L C -0.769 176.091 176.870 -0.018 0.000 1.058 23 L CA -0.198 54.633 54.840 -0.015 0.000 0.809 23 L CB 0.518 42.567 42.059 -0.017 0.000 1.179 23 L HN 0.557 nan 8.230 nan 0.000 0.429 24 L N 5.257 126.468 121.223 -0.019 0.000 2.407 24 L HA 0.252 4.598 4.340 0.010 0.000 0.282 24 L C -0.412 176.443 176.870 -0.025 0.000 1.110 24 L CA 0.008 54.835 54.840 -0.023 0.000 0.863 24 L CB 0.164 42.207 42.059 -0.026 0.000 1.207 24 L HN 0.610 nan 8.230 nan 0.000 0.454 25 D N 1.950 122.336 120.400 -0.023 0.000 2.446 25 D HA 0.098 4.744 4.640 0.010 0.000 0.251 25 D C 1.215 177.502 176.300 -0.022 0.000 1.137 25 D CA -0.419 53.566 54.000 -0.024 0.000 0.890 25 D CB 1.383 42.169 40.800 -0.023 0.000 1.071 25 D HN 0.546 nan 8.370 nan 0.000 0.528 26 T N -0.229 114.311 114.554 -0.024 0.000 3.051 26 T HA 0.015 4.372 4.350 0.010 0.000 0.269 26 T C 1.631 176.320 174.700 -0.017 0.000 1.127 26 T CA 0.655 62.744 62.100 -0.018 0.000 1.107 26 T CB 0.049 68.908 68.868 -0.016 0.000 0.898 26 T HN 0.301 nan 8.240 nan 0.000 0.517 27 G N 0.461 109.247 108.800 -0.023 0.000 3.141 27 G HA2 0.528 4.495 3.960 0.010 0.000 0.218 27 G HA3 0.528 4.495 3.960 0.010 0.000 0.218 27 G C 0.345 175.232 174.900 -0.021 0.000 1.170 27 G CA -0.022 45.064 45.100 -0.024 0.000 0.769 27 G HN 0.801 nan 8.290 nan 0.000 0.546 28 A N 0.268 123.078 122.820 -0.017 0.000 2.271 28 A HA 0.559 4.885 4.320 0.010 0.000 0.317 28 A C 0.532 178.113 177.584 -0.005 0.000 1.245 28 A CA -0.510 51.519 52.037 -0.013 0.000 0.857 28 A CB 1.014 20.006 19.000 -0.015 0.000 1.175 28 A HN 0.030 nan 8.150 nan 0.000 0.512 29 D N 0.842 121.242 120.400 -0.000 0.000 2.149 29 D HA -0.013 4.634 4.640 0.010 0.000 0.201 29 D C 0.013 176.319 176.300 0.009 0.000 0.972 29 D CA 1.494 55.498 54.000 0.007 0.000 0.835 29 D CB 0.297 41.105 40.800 0.013 0.000 0.966 29 D HN 0.624 nan 8.370 nan 0.000 0.476 30 D N -0.760 119.645 120.400 0.010 0.000 2.497 30 D HA 0.301 4.947 4.640 0.010 0.000 0.243 30 D C -0.333 175.972 176.300 0.008 0.000 1.039 30 D CA -0.359 53.649 54.000 0.014 0.000 1.052 30 D CB 1.395 42.207 40.800 0.020 0.000 1.344 30 D HN -0.273 nan 8.370 nan 0.000 0.553 31 T N 0.364 114.925 114.554 0.012 0.000 2.795 31 T HA 0.522 4.878 4.350 0.010 0.000 0.282 31 T C -0.333 174.371 174.700 0.007 0.000 0.980 31 T CA -0.512 61.592 62.100 0.006 0.000 1.012 31 T CB 1.093 69.967 68.868 0.009 0.000 0.936 31 T HN 0.048 nan 8.240 nan 0.000 0.457 32 V N 5.130 125.042 119.914 -0.004 0.000 2.569 32 V HA 0.522 4.648 4.120 0.010 0.000 0.301 32 V C -0.550 175.533 176.094 -0.019 0.000 1.044 32 V CA -0.849 61.445 62.300 -0.009 0.000 0.874 32 V CB 1.462 33.277 31.823 -0.013 0.000 1.002 32 V HN 0.717 nan 8.190 nan 0.000 0.424 33 L N 2.588 123.795 121.223 -0.026 0.000 2.319 33 L HA 0.598 4.944 4.340 0.010 0.000 0.267 33 L C 1.125 177.968 176.870 -0.045 0.000 1.011 33 L CA -0.578 54.240 54.840 -0.037 0.000 0.818 33 L CB 2.375 44.405 42.059 -0.049 0.000 1.316 33 L HN 0.538 nan 8.230 nan 0.000 0.432 34 E N 0.294 120.468 120.200 -0.044 0.000 2.158 34 E HA -0.108 4.248 4.350 0.010 0.000 0.191 34 E C -0.400 176.167 176.600 -0.055 0.000 0.982 34 E CA 0.951 57.324 56.400 -0.045 0.000 0.823 34 E CB 0.478 30.157 29.700 -0.035 0.000 0.766 34 E HN 0.671 nan 8.360 nan 0.000 0.468 35 E N -1.337 118.826 120.200 -0.061 0.000 2.442 35 E HA 0.587 4.943 4.350 0.010 0.000 0.278 35 E C -0.808 175.736 176.600 -0.094 0.000 1.082 35 E CA -0.883 55.475 56.400 -0.071 0.000 0.861 35 E CB 1.412 31.083 29.700 -0.049 0.000 1.462 35 E HN -0.041 nan 8.360 nan 0.000 0.458 36 M N -0.121 119.417 119.600 -0.103 0.000 3.274 36 M HA 0.325 4.811 4.480 0.010 0.000 0.248 36 M C -2.014 174.220 176.300 -0.110 0.000 0.778 36 M CA -0.375 54.858 55.300 -0.110 0.000 0.843 36 M CB 1.494 34.005 32.600 -0.149 0.000 1.507 36 M HN 0.497 nan 8.290 nan 0.000 0.581 37 N N 1.777 120.426 118.700 -0.085 0.000 2.839 37 N HA 0.473 5.219 4.740 0.010 0.000 0.314 37 N C -1.290 174.170 175.510 -0.084 0.000 1.449 37 N CA -0.041 52.979 53.050 -0.051 0.000 1.050 37 N CB -0.412 38.072 38.487 -0.005 0.000 1.364 37 N HN 0.541 nan 8.380 nan 0.000 0.512 38 L N 0.710 121.794 121.223 -0.232 0.000 2.559 38 L HA 0.083 4.429 4.340 0.010 0.000 0.282 38 L C -1.364 175.479 176.870 -0.045 0.000 1.232 38 L CA -1.128 53.538 54.840 -0.291 0.000 0.885 38 L CB -0.218 41.359 42.059 -0.803 0.000 1.131 38 L HN -0.007 nan 8.230 nan 0.000 0.498 39 P HA -0.084 nan 4.420 nan 0.000 0.197 39 P C 0.830 178.254 177.300 0.207 0.000 1.121 39 P CA 1.372 64.542 63.100 0.118 0.000 1.318 39 P CB -0.182 31.574 31.700 0.093 0.000 1.634 40 G N 2.634 111.571 108.800 0.228 0.000 2.588 40 G HA2 -0.287 3.679 3.960 0.010 0.000 0.273 40 G HA3 -0.287 3.679 3.960 0.010 0.000 0.273 40 G C -0.105 174.967 174.900 0.287 0.000 1.211 40 G CA -0.447 44.782 45.100 0.215 0.000 0.958 40 G HN 0.491 nan 8.290 nan 0.000 0.543 41 R N 1.293 121.867 120.500 0.123 0.000 2.615 41 R HA 0.630 4.976 4.340 0.010 0.000 0.270 41 R C 0.455 176.709 176.300 -0.075 0.000 1.081 41 R CA 0.529 56.592 56.100 -0.061 0.000 1.154 41 R CB 0.239 30.456 30.300 -0.139 0.000 1.063 41 R HN 0.818 nan 8.270 nan 0.000 0.519 42 W N -0.394 120.737 121.300 -0.281 0.000 3.083 42 W HA 0.518 5.183 4.660 0.008 0.000 0.333 42 W C -1.061 175.293 176.519 -0.274 0.000 1.217 42 W CA -1.003 56.029 57.345 -0.522 0.000 1.170 42 W CB 0.973 29.909 29.460 -0.873 0.000 1.437 42 W HN 0.376 nan 8.180 nan 0.000 0.557 43 K N 3.308 123.771 120.400 0.105 0.000 2.206 43 K HA 0.435 4.761 4.320 0.010 0.000 0.264 43 K C -2.349 174.404 176.600 0.256 0.000 0.967 43 K CA -1.638 54.709 56.287 0.099 0.000 0.844 43 K CB 2.041 34.558 32.500 0.027 0.000 1.099 43 K HN 0.037 nan 8.250 nan 0.000 0.441 44 P HA 0.154 nan 4.420 nan 0.000 0.274 44 P C -1.385 175.987 177.300 0.121 0.000 1.231 44 P CA -0.205 63.050 63.100 0.257 0.000 0.790 44 P CB 0.967 32.815 31.700 0.246 0.000 0.951 45 K N 1.690 122.142 120.400 0.088 0.000 2.546 45 K HA 0.475 4.801 4.320 0.010 0.000 0.264 45 K C -0.984 175.650 176.600 0.056 0.000 0.937 45 K CA -0.769 55.554 56.287 0.060 0.000 0.833 45 K CB 1.412 33.943 32.500 0.051 0.000 1.378 45 K HN 0.268 nan 8.250 nan 0.000 0.432 46 M N 4.607 124.243 119.600 0.059 0.000 2.318 46 M HA 0.456 4.942 4.480 0.010 0.000 0.347 46 M C -0.053 176.313 176.300 0.111 0.000 1.175 46 M CA -0.743 54.608 55.300 0.085 0.000 1.075 46 M CB 0.500 33.142 32.600 0.069 0.000 1.614 46 M HN 0.635 nan 8.290 nan 0.000 0.456 47 I N -0.882 119.771 120.570 0.138 0.000 2.934 47 I HA 1.016 5.192 4.170 0.010 0.000 0.306 47 I C -0.226 175.992 176.117 0.168 0.000 1.110 47 I CA -0.756 60.624 61.300 0.134 0.000 1.019 47 I CB 2.548 40.581 38.000 0.055 0.000 1.227 47 I HN 0.616 nan 8.210 nan 0.000 0.434 48 G N 1.414 110.254 108.800 0.067 0.000 2.498 48 G HA2 0.803 4.769 3.960 0.010 0.000 0.312 48 G HA3 0.803 4.769 3.960 0.010 0.000 0.312 48 G C -0.849 173.880 174.900 -0.285 0.000 1.230 48 G CA -0.566 44.327 45.100 -0.346 0.000 0.968 48 G HN 1.111 nan 8.290 nan 0.000 0.481 49 G N -0.667 107.905 108.800 -0.380 0.000 2.911 49 G HA2 0.427 4.393 3.960 0.010 0.000 0.299 49 G HA3 0.427 4.393 3.960 0.010 0.000 0.299 49 G C 0.615 175.361 174.900 -0.256 0.000 1.283 49 G CA -0.441 44.521 45.100 -0.231 0.000 0.805 49 G HN 0.556 nan 8.290 nan 0.000 0.548 50 I N 0.676 121.149 120.570 -0.161 0.000 2.194 50 I HA -0.062 4.114 4.170 0.010 0.000 0.246 50 I C 2.640 178.675 176.117 -0.136 0.000 1.093 50 I CA 2.500 63.721 61.300 -0.132 0.000 1.355 50 I CB -0.026 37.923 38.000 -0.086 0.000 1.046 50 I HN 0.524 nan 8.210 nan 0.000 0.413 51 G N -1.177 107.544 108.800 -0.131 0.000 2.572 51 G HA2 0.404 4.370 3.960 0.010 0.000 0.216 51 G HA3 0.404 4.370 3.960 0.010 0.000 0.216 51 G C 0.763 175.594 174.900 -0.115 0.000 1.133 51 G CA 0.625 45.666 45.100 -0.099 0.000 0.791 51 G HN 0.749 nan 8.290 nan 0.000 0.538 52 G N -1.069 107.585 108.800 -0.243 0.000 2.292 52 G HA2 0.266 4.232 3.960 0.010 0.000 0.194 52 G HA3 0.266 4.232 3.960 0.010 0.000 0.194 52 G C -1.311 173.270 174.900 -0.532 0.000 1.329 52 G CA -0.866 44.053 45.100 -0.301 0.000 1.100 52 G HN 0.224 nan 8.290 nan 0.000 0.470 53 F N 0.867 120.815 119.950 -0.002 0.000 2.546 53 F HA 0.845 5.375 4.527 0.004 0.000 0.320 53 F C 0.596 176.394 175.800 -0.003 0.000 1.076 53 F CA -0.805 57.194 58.000 -0.002 0.000 0.928 53 F CB 2.078 41.078 39.000 0.000 0.000 1.189 53 F HN 0.643 nan 8.300 nan 0.000 0.465 54 I N -0.878 119.793 120.570 0.169 0.000 2.865 54 I HA 0.610 4.786 4.170 0.010 0.000 0.302 54 I C -1.120 175.043 176.117 0.077 0.000 1.140 54 I CA -1.207 60.145 61.300 0.087 0.000 1.021 54 I CB 2.249 40.268 38.000 0.030 0.000 1.233 54 I HN 0.477 nan 8.210 nan 0.000 0.427 55 K N 3.836 124.266 120.400 0.048 0.000 2.205 55 K HA 0.685 5.011 4.320 0.010 0.000 0.279 55 K C -0.690 175.902 176.600 -0.014 0.000 1.027 55 K CA -0.572 55.735 56.287 0.033 0.000 0.932 55 K CB 1.359 33.884 32.500 0.042 0.000 1.032 55 K HN 0.677 nan 8.250 nan 0.000 0.466 56 V N 0.774 120.673 119.914 -0.025 0.000 3.074 56 V HA 0.637 4.764 4.120 0.010 0.000 0.314 56 V C -1.016 174.985 176.094 -0.156 0.000 1.117 56 V CA -1.276 60.971 62.300 -0.088 0.000 1.014 56 V CB 1.797 33.596 31.823 -0.040 0.000 1.057 56 V HN 0.768 nan 8.190 nan 0.000 0.438 57 R N 1.841 122.161 120.500 -0.301 0.000 2.265 57 R HA 0.523 4.869 4.340 0.010 0.000 0.319 57 R C -0.429 175.805 176.300 -0.111 0.000 1.006 57 R CA -0.341 55.514 56.100 -0.409 0.000 0.880 57 R CB 1.308 30.968 30.300 -1.066 0.000 1.077 57 R HN 0.877 nan 8.270 nan 0.000 0.454 58 Q N 3.352 123.127 119.800 -0.041 0.000 2.290 58 Q HA 0.250 4.596 4.340 0.010 0.000 0.259 58 Q C -1.423 174.532 176.000 -0.076 0.000 0.941 58 Q CA -0.602 55.217 55.803 0.025 0.000 0.912 58 Q CB 0.857 29.622 28.738 0.046 0.000 1.244 58 Q HN 0.559 nan 8.270 nan 0.000 0.441 59 Y N 1.939 122.286 120.300 0.079 0.000 2.409 59 Y HA 0.379 4.934 4.550 0.008 0.000 0.343 59 Y C -0.282 175.652 175.900 0.056 0.000 0.973 59 Y CA -0.838 57.312 58.100 0.084 0.000 1.064 59 Y CB 1.834 40.334 38.460 0.068 0.000 1.207 59 Y HN 0.602 nan 8.280 nan 0.000 0.452 60 D N 1.624 122.138 120.400 0.190 0.000 2.272 60 D HA 0.235 4.881 4.640 0.010 0.000 0.247 60 D C -0.437 175.928 176.300 0.107 0.000 0.990 60 D CA -0.324 53.747 54.000 0.118 0.000 0.931 60 D CB 1.502 42.349 40.800 0.078 0.000 1.195 60 D HN 0.608 nan 8.370 nan 0.000 0.477 61 Q N -0.096 119.749 119.800 0.075 0.000 2.478 61 Q HA -0.164 4.182 4.340 0.010 0.000 0.286 61 Q C -0.548 175.485 176.000 0.055 0.000 1.299 61 Q CA 0.350 56.188 55.803 0.058 0.000 0.826 61 Q CB -0.757 28.014 28.738 0.054 0.000 1.199 61 Q HN 0.346 nan 8.270 nan 0.000 0.451 62 I N 1.334 121.936 120.570 0.054 0.000 2.342 62 I HA 0.193 4.370 4.170 0.010 0.000 0.291 62 I C 0.406 176.536 176.117 0.022 0.000 1.010 62 I CA -0.613 60.709 61.300 0.035 0.000 1.308 62 I CB 0.937 38.954 38.000 0.028 0.000 1.400 62 I HN 0.082 nan 8.210 nan 0.000 0.488 63 L N 7.762 128.994 121.223 0.014 0.000 2.290 63 L HA 0.482 4.828 4.340 0.010 0.000 0.284 63 L C -0.028 176.845 176.870 0.005 0.000 1.078 63 L CA 0.004 54.851 54.840 0.012 0.000 0.815 63 L CB 0.754 42.819 42.059 0.010 0.000 1.162 63 L HN 0.460 nan 8.230 nan 0.000 0.435 64 I N 2.233 122.809 120.570 0.010 0.000 2.802 64 I HA 0.403 4.580 4.170 0.010 0.000 0.298 64 I C -0.893 175.235 176.117 0.018 0.000 1.176 64 I CA -0.425 60.880 61.300 0.008 0.000 1.025 64 I CB 2.309 40.311 38.000 0.005 0.000 1.243 64 I HN 0.573 nan 8.210 nan 0.000 0.424 65 E N 6.861 127.072 120.200 0.019 0.000 2.187 65 E HA 0.529 4.885 4.350 0.010 0.000 0.268 65 E C -1.358 175.266 176.600 0.039 0.000 0.896 65 E CA -0.713 55.706 56.400 0.032 0.000 0.766 65 E CB 2.499 32.211 29.700 0.021 0.000 1.142 65 E HN 0.448 nan 8.360 nan 0.000 0.408 66 I N 2.585 123.195 120.570 0.067 0.000 2.390 66 I HA 0.158 4.334 4.170 0.010 0.000 0.283 66 I C -0.153 176.029 176.117 0.108 0.000 1.016 66 I CA -0.674 60.662 61.300 0.060 0.000 1.151 66 I CB 1.175 39.196 38.000 0.034 0.000 1.293 66 I HN 0.703 nan 8.210 nan 0.000 0.458 67 C N 5.258 124.608 119.300 0.084 0.000 4.028 67 C HA -0.165 4.301 4.460 0.010 0.000 0.300 67 C C 1.707 176.796 174.990 0.165 0.000 1.399 67 C CA 0.624 59.711 59.018 0.115 0.000 2.051 67 C CB -2.620 25.199 27.740 0.130 0.000 1.318 67 C HN 1.311 nan 8.230 nan 0.000 0.696 68 G N -1.028 107.825 108.800 0.088 0.000 2.189 68 G HA2 -0.286 3.680 3.960 0.010 0.000 0.267 68 G HA3 -0.286 3.680 3.960 0.010 0.000 0.267 68 G C -0.250 174.632 174.900 -0.030 0.000 0.975 68 G CA 0.859 45.971 45.100 0.020 0.000 0.644 68 G HN 0.914 nan 8.290 nan 0.000 0.537 69 H N 1.474 120.545 119.070 0.001 0.000 2.723 69 H HA 0.460 5.023 4.556 0.011 0.000 0.294 69 H C 0.870 176.199 175.328 0.002 0.000 1.079 69 H CA 0.028 56.078 56.048 0.002 0.000 1.411 69 H CB 0.717 30.481 29.762 0.002 0.000 1.439 69 H HN 0.498 nan 8.280 nan 0.000 0.474 70 K N 2.156 122.594 120.400 0.063 0.000 2.350 70 K HA 0.646 4.972 4.320 0.010 0.000 0.279 70 K C -0.467 176.166 176.600 0.054 0.000 1.027 70 K CA -0.593 55.719 56.287 0.043 0.000 0.969 70 K CB 1.186 33.694 32.500 0.014 0.000 0.954 70 K HN 0.507 nan 8.250 nan 0.000 0.474 71 A N 3.270 126.114 122.820 0.041 0.000 2.594 71 A HA 0.748 5.074 4.320 0.010 0.000 0.291 71 A C -1.541 176.058 177.584 0.026 0.000 1.105 71 A CA -1.017 51.041 52.037 0.035 0.000 0.694 71 A CB 1.614 20.635 19.000 0.036 0.000 1.291 71 A HN 0.860 nan 8.150 nan 0.000 0.410 72 I N 0.061 120.646 120.570 0.025 0.000 2.644 72 I HA 0.723 4.900 4.170 0.010 0.000 0.291 72 I C -0.121 176.013 176.117 0.028 0.000 1.180 72 I CA 0.345 61.660 61.300 0.025 0.000 1.040 72 I CB 1.947 39.961 38.000 0.025 0.000 1.255 72 I HN 1.379 nan 8.210 nan 0.000 0.422 73 G N 3.768 112.587 108.800 0.032 0.000 2.348 73 G HA2 0.284 4.250 3.960 0.010 0.000 0.296 73 G HA3 0.284 4.250 3.960 0.010 0.000 0.296 73 G C -1.380 173.549 174.900 0.048 0.000 1.258 73 G CA -0.525 44.597 45.100 0.036 0.000 0.868 73 G HN 0.464 nan 8.290 nan 0.000 0.488 74 T N 0.243 114.828 114.554 0.051 0.000 2.869 74 T HA 0.554 4.910 4.350 0.010 0.000 0.295 74 T C -0.321 174.420 174.700 0.068 0.000 0.987 74 T CA -0.035 62.107 62.100 0.070 0.000 1.109 74 T CB 1.405 70.310 68.868 0.062 0.000 0.932 74 T HN 0.599 nan 8.240 nan 0.000 0.518 75 V N 4.668 124.642 119.914 0.099 0.000 2.638 75 V HA 0.449 4.575 4.120 0.010 0.000 0.306 75 V C -0.352 175.820 176.094 0.131 0.000 1.052 75 V CA -0.923 61.423 62.300 0.077 0.000 0.885 75 V CB 1.741 33.587 31.823 0.038 0.000 0.999 75 V HN 0.708 nan 8.190 nan 0.000 0.424 76 L N 4.526 125.798 121.223 0.081 0.000 2.322 76 L HA 0.701 5.048 4.340 0.010 0.000 0.279 76 L C -0.534 176.362 176.870 0.044 0.000 1.036 76 L CA -0.898 53.989 54.840 0.078 0.000 0.807 76 L CB 1.779 43.859 42.059 0.035 0.000 1.226 76 L HN 0.308 nan 8.230 nan 0.000 0.433 77 V N 1.505 121.442 119.914 0.038 0.000 2.417 77 V HA 0.888 5.015 4.120 0.010 0.000 0.291 77 V C 0.410 176.451 176.094 -0.088 0.000 1.024 77 V CA -0.167 62.113 62.300 -0.034 0.000 0.861 77 V CB 1.317 33.116 31.823 -0.040 0.000 0.985 77 V HN 0.990 nan 8.190 nan 0.000 0.436 78 G N 4.844 113.601 108.800 -0.073 0.000 2.550 78 G HA2 0.552 4.518 3.960 0.010 0.000 0.293 78 G HA3 0.552 4.518 3.960 0.010 0.000 0.293 78 G C -3.132 171.735 174.900 -0.055 0.000 1.402 78 G CA -0.772 44.284 45.100 -0.073 0.000 0.784 78 G HN 0.408 nan 8.290 nan 0.000 0.482 79 P HA 0.189 nan 4.420 nan 0.000 0.230 79 P C -0.129 177.153 177.300 -0.030 0.000 1.791 79 P CA 0.350 63.429 63.100 -0.034 0.000 1.020 79 P CB 0.098 31.782 31.700 -0.027 0.000 1.977 80 T N 2.066 116.602 114.554 -0.031 0.000 2.859 80 T HA 0.407 4.764 4.350 0.010 0.000 0.281 80 T C -1.653 173.031 174.700 -0.026 0.000 1.005 80 T CA -2.453 59.630 62.100 -0.029 0.000 1.025 80 T CB 1.329 70.180 68.868 -0.029 0.000 0.977 80 T HN 0.004 nan 8.240 nan 0.000 0.458 81 P HA 0.161 nan 4.420 nan 0.000 0.241 81 P C 0.071 177.359 177.300 -0.019 0.000 1.191 81 P CA 0.251 63.339 63.100 -0.021 0.000 0.771 81 P CB 0.292 31.980 31.700 -0.020 0.000 0.929 82 V N 0.085 119.986 119.914 -0.021 0.000 2.932 82 V HA 0.361 4.488 4.120 0.010 0.000 0.307 82 V C -1.195 174.887 176.094 -0.021 0.000 1.147 82 V CA -1.098 61.190 62.300 -0.019 0.000 0.951 82 V CB 2.206 34.018 31.823 -0.018 0.000 1.031 82 V HN -0.183 nan 8.190 nan 0.000 0.426 83 N N 5.427 124.115 118.700 -0.020 0.000 2.492 83 N HA 0.337 5.083 4.740 0.010 0.000 0.262 83 N C -0.769 174.730 175.510 -0.019 0.000 1.202 83 N CA 0.036 53.073 53.050 -0.021 0.000 0.926 83 N CB 0.928 39.403 38.487 -0.021 0.000 1.078 83 N HN 0.472 nan 8.380 nan 0.000 0.454 84 I N 3.549 124.108 120.570 -0.018 0.000 2.418 84 I HA 0.296 4.472 4.170 0.010 0.000 0.287 84 I C -0.172 175.937 176.117 -0.013 0.000 1.008 84 I CA -0.628 60.662 61.300 -0.017 0.000 1.104 84 I CB 1.361 39.350 38.000 -0.018 0.000 1.264 84 I HN 0.218 nan 8.210 nan 0.000 0.438 85 I N 5.827 126.389 120.570 -0.013 0.000 2.297 85 I HA 0.377 4.553 4.170 0.010 0.000 0.291 85 I C 0.944 177.055 176.117 -0.010 0.000 1.033 85 I CA -0.023 61.271 61.300 -0.010 0.000 1.253 85 I CB 0.632 38.625 38.000 -0.011 0.000 1.396 85 I HN 0.570 nan 8.210 nan 0.000 0.476 86 G N 5.763 114.560 108.800 -0.006 0.000 2.557 86 G HA2 0.386 4.352 3.960 0.010 0.000 0.302 86 G HA3 0.386 4.352 3.960 0.010 0.000 0.302 86 G C 0.882 175.780 174.900 -0.003 0.000 1.311 86 G CA -0.548 44.549 45.100 -0.005 0.000 1.030 86 G HN 0.557 nan 8.290 nan 0.000 0.509 87 R N 0.139 120.638 120.500 -0.002 0.000 2.159 87 R HA -0.137 4.210 4.340 0.010 0.000 0.237 87 R C 2.351 178.652 176.300 0.003 0.000 1.131 87 R CA 1.453 57.553 56.100 -0.001 0.000 0.982 87 R CB -0.153 30.148 30.300 0.001 0.000 0.868 87 R HN 0.702 nan 8.270 nan 0.000 0.453 88 N N 1.183 119.887 118.700 0.007 0.000 2.223 88 N HA -0.180 4.566 4.740 0.010 0.000 0.185 88 N C 1.543 177.060 175.510 0.011 0.000 1.016 88 N CA 1.382 54.439 53.050 0.012 0.000 0.863 88 N CB -0.188 38.309 38.487 0.017 0.000 0.983 88 N HN 0.296 nan 8.380 nan 0.000 0.429 89 L N -0.124 121.104 121.223 0.008 0.000 2.357 89 L HA 0.204 4.551 4.340 0.010 0.000 0.211 89 L C 2.481 179.351 176.870 0.000 0.000 1.075 89 L CA 0.016 54.860 54.840 0.008 0.000 0.830 89 L CB -0.209 41.855 42.059 0.009 0.000 0.996 89 L HN -0.027 nan 8.230 nan 0.000 0.467 90 L N 0.293 121.512 121.223 -0.006 0.000 2.079 90 L HA -0.213 4.133 4.340 0.010 0.000 0.210 90 L C 2.841 179.702 176.870 -0.016 0.000 1.081 90 L CA 2.046 56.875 54.840 -0.018 0.000 0.752 90 L CB -1.045 41.004 42.059 -0.018 0.000 0.896 90 L HN 0.462 nan 8.230 nan 0.000 0.433 91 T N -3.307 111.244 114.554 -0.006 0.000 2.788 91 T HA -0.244 4.113 4.350 0.010 0.000 0.268 91 T C 1.739 176.441 174.700 0.002 0.000 1.044 91 T CA 1.096 63.195 62.100 -0.003 0.000 1.139 91 T CB -0.368 68.502 68.868 0.003 0.000 0.867 91 T HN 0.399 nan 8.240 nan 0.000 0.454 92 Q N 1.024 120.829 119.800 0.008 0.000 2.226 92 Q HA 0.074 4.421 4.340 0.010 0.000 0.204 92 Q C 2.328 178.345 176.000 0.028 0.000 0.975 92 Q CA 1.293 57.107 55.803 0.019 0.000 0.866 92 Q CB -0.514 28.238 28.738 0.023 0.000 0.915 92 Q HN 0.852 nan 8.270 nan 0.000 0.440 93 I N -4.066 116.510 120.570 0.009 0.000 3.793 93 I HA 0.351 4.527 4.170 0.010 0.000 0.315 93 I C 0.788 176.882 176.117 -0.039 0.000 1.275 93 I CA 0.449 61.747 61.300 -0.004 0.000 1.214 93 I CB -0.097 37.856 38.000 -0.079 0.000 1.018 93 I HN 0.130 nan 8.210 nan 0.000 0.439 94 G N 1.697 110.486 108.800 -0.018 0.000 2.221 94 G HA2 -0.312 3.654 3.960 0.010 0.000 0.265 94 G HA3 -0.312 3.654 3.960 0.010 0.000 0.265 94 G C 0.233 175.108 174.900 -0.042 0.000 1.041 94 G CA 0.156 45.244 45.100 -0.019 0.000 0.807 94 G HN 0.598 nan 8.290 nan 0.000 0.502 95 C N 1.875 121.143 119.300 -0.053 0.000 2.632 95 C HA 0.727 5.194 4.460 0.010 0.000 0.415 95 C C 1.258 176.231 174.990 -0.029 0.000 1.332 95 C CA 0.744 59.730 59.018 -0.053 0.000 1.874 95 C CB -0.629 27.077 27.740 -0.057 0.000 2.596 95 C HN 1.044 nan 8.230 nan 0.000 0.590 96 T N 4.747 119.287 114.554 -0.024 0.000 2.916 96 T HA 0.603 4.959 4.350 0.010 0.000 0.292 96 T C -0.773 173.928 174.700 0.001 0.000 1.055 96 T CA -0.818 61.276 62.100 -0.011 0.000 1.009 96 T CB 1.023 69.882 68.868 -0.014 0.000 1.118 96 T HN 0.589 nan 8.240 nan 0.000 0.497 97 L N 2.073 123.309 121.223 0.022 0.000 2.312 97 L HA 0.575 4.921 4.340 0.010 0.000 0.281 97 L C -0.480 176.436 176.870 0.077 0.000 1.070 97 L CA -0.767 54.111 54.840 0.062 0.000 0.805 97 L CB 1.029 43.145 42.059 0.097 0.000 1.174 97 L HN 0.748 nan 8.230 nan 0.000 0.434 98 N N 2.987 121.754 118.700 0.112 0.000 2.260 98 N HA 0.740 5.487 4.740 0.010 0.000 0.293 98 N C -1.202 174.418 175.510 0.184 0.000 1.058 98 N CA -0.488 52.593 53.050 0.051 0.000 0.824 98 N CB 2.094 40.583 38.487 0.003 0.000 1.551 98 N HN 0.389 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.935 119.950 -0.025 0.000 2.286 99 F HA 0.000 4.531 4.527 0.006 0.000 0.279 99 F CA 0.000 57.986 58.000 -0.023 0.000 1.383 99 F CB 0.000 38.980 39.000 -0.034 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574