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 1f7a_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLNTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEICGHK 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 0.000 177.296 177.300 -0.007 0.000 1.155 1 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.696 31.700 -0.007 0.000 0.726 2 Q N 1.078 120.880 119.800 0.003 0.000 2.325 2 Q HA 0.683 5.022 4.340 -0.001 0.000 0.270 2 Q C -1.333 174.671 176.000 0.006 0.000 1.020 2 Q CA -0.590 55.215 55.803 0.003 0.000 0.785 2 Q CB 1.155 29.899 28.738 0.011 0.000 1.259 2 Q HN 0.414 nan 8.270 nan 0.000 0.452 3 I N 3.701 124.268 120.570 -0.004 0.000 2.389 3 I HA 0.285 4.455 4.170 -0.001 0.000 0.288 3 I C 0.477 176.584 176.117 -0.016 0.000 0.999 3 I CA -0.739 60.561 61.300 -0.001 0.000 1.129 3 I CB 1.812 39.805 38.000 -0.010 0.000 1.288 3 I HN 0.642 nan 8.210 nan 0.000 0.444 4 T N 3.481 118.035 114.554 -0.001 0.000 2.788 4 T HA 0.459 4.809 4.350 -0.001 0.000 0.287 4 T C 0.463 175.105 174.700 -0.097 0.000 1.007 4 T CA -0.568 61.491 62.100 -0.068 0.000 1.005 4 T CB 1.280 70.150 68.868 0.004 0.000 1.012 4 T HN 0.480 nan 8.240 nan 0.000 0.530 5 L N -0.166 120.909 121.223 -0.248 0.000 2.965 5 L HA 0.330 4.669 4.340 -0.001 0.000 0.254 5 L C 1.150 177.939 176.870 -0.136 0.000 1.220 5 L CA -0.578 54.154 54.840 -0.179 0.000 1.023 5 L CB -0.318 41.623 42.059 -0.197 0.000 1.355 5 L HN 0.767 nan 8.230 nan 0.000 0.545 6 W N 1.556 122.849 121.300 -0.013 0.000 2.374 6 W HA -0.101 4.557 4.660 -0.004 0.000 0.288 6 W C 1.540 178.051 176.519 -0.013 0.000 1.218 6 W CA 0.779 58.117 57.345 -0.013 0.000 1.245 6 W CB 0.025 29.479 29.460 -0.010 0.000 1.126 6 W HN 0.103 nan 8.180 nan 0.000 0.545 7 K N 0.674 121.199 120.400 0.208 0.000 2.395 7 K HA 0.557 4.877 4.320 -0.001 0.000 0.245 7 K C -0.352 176.283 176.600 0.058 0.000 1.017 7 K CA -1.092 55.264 56.287 0.114 0.000 0.852 7 K CB 0.428 32.989 32.500 0.102 0.000 1.311 7 K HN -0.059 nan 8.250 nan 0.000 0.452 8 R N 2.040 122.561 120.500 0.035 0.000 2.538 8 R HA 0.105 4.444 4.340 -0.001 0.000 0.282 8 R C -1.865 174.443 176.300 0.012 0.000 1.009 8 R CA -1.092 55.016 56.100 0.014 0.000 1.063 8 R CB 0.364 30.669 30.300 0.008 0.000 0.945 8 R HN 0.505 nan 8.270 nan 0.000 0.414 9 P HA 0.046 nan 4.420 nan 0.000 0.244 9 P C -0.784 176.514 177.300 -0.004 0.000 1.769 9 P CA 0.224 63.323 63.100 -0.003 0.000 1.102 9 P CB 0.142 31.833 31.700 -0.015 0.000 1.937 10 L N 3.400 124.625 121.223 0.002 0.000 2.292 10 L HA 0.499 4.838 4.340 -0.001 0.000 0.284 10 L C 0.925 177.795 176.870 -0.000 0.000 1.065 10 L CA -0.793 54.047 54.840 -0.000 0.000 0.806 10 L CB 1.536 43.596 42.059 0.002 0.000 1.175 10 L HN 0.135 nan 8.230 nan 0.000 0.431 11 V N -0.661 119.251 119.914 -0.003 0.000 3.167 11 V HA 0.630 4.749 4.120 -0.001 0.000 0.310 11 V C -0.196 175.898 176.094 -0.001 0.000 1.207 11 V CA -0.659 61.640 62.300 -0.002 0.000 1.059 11 V CB 1.985 33.803 31.823 -0.008 0.000 1.079 11 V HN 0.618 nan 8.190 nan 0.000 0.446 12 T N 3.442 117.998 114.554 0.003 0.000 2.799 12 T HA 0.739 5.088 4.350 -0.001 0.000 0.286 12 T C -0.146 174.557 174.700 0.006 0.000 0.973 12 T CA 0.000 62.103 62.100 0.004 0.000 1.035 12 T CB 0.633 69.505 68.868 0.007 0.000 0.932 12 T HN 0.965 nan 8.240 nan 0.000 0.469 13 I N 0.225 120.796 120.570 0.002 0.000 2.785 13 I HA 0.765 4.934 4.170 -0.001 0.000 0.302 13 I C -0.613 175.503 176.117 -0.000 0.000 1.069 13 I CA -1.405 59.897 61.300 0.003 0.000 1.045 13 I CB 2.326 40.325 38.000 -0.001 0.000 1.236 13 I HN 0.398 nan 8.210 nan 0.000 0.429 14 R N 5.269 125.770 120.500 0.002 0.000 2.437 14 R HA 0.784 5.123 4.340 -0.001 0.000 0.310 14 R C -1.739 174.556 176.300 -0.008 0.000 0.955 14 R CA -0.686 55.412 56.100 -0.003 0.000 0.851 14 R CB 1.799 32.100 30.300 0.002 0.000 1.161 14 R HN 0.914 nan 8.270 nan 0.000 0.446 15 I N 3.194 123.754 120.570 -0.018 0.000 2.610 15 I HA 0.322 4.491 4.170 -0.001 0.000 0.289 15 I C 0.380 176.477 176.117 -0.033 0.000 1.163 15 I CA 0.011 61.295 61.300 -0.027 0.000 1.044 15 I CB 1.953 39.929 38.000 -0.039 0.000 1.251 15 I HN 0.897 nan 8.210 nan 0.000 0.424 16 G N 4.669 113.451 108.800 -0.031 0.000 2.296 16 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.282 16 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.282 16 G C 1.064 175.950 174.900 -0.023 0.000 1.014 16 G CA 0.667 45.749 45.100 -0.031 0.000 0.812 16 G HN 2.095 nan 8.290 nan 0.000 0.508 17 G N -2.187 106.603 108.800 -0.017 0.000 2.176 17 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.253 17 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.253 17 G C 0.201 175.092 174.900 -0.015 0.000 0.979 17 G CA 0.902 45.994 45.100 -0.013 0.000 0.641 17 G HN 1.138 nan 8.290 nan 0.000 0.530 18 Q N -0.168 119.620 119.800 -0.020 0.000 2.307 18 Q HA 0.660 5.000 4.340 -0.001 0.000 0.262 18 Q C -0.149 175.841 176.000 -0.017 0.000 0.961 18 Q CA -0.535 55.256 55.803 -0.020 0.000 0.882 18 Q CB 1.816 30.537 28.738 -0.028 0.000 1.264 18 Q HN 0.355 nan 8.270 nan 0.000 0.446 19 L N 3.270 124.486 121.223 -0.013 0.000 2.272 19 L HA 0.470 4.809 4.340 -0.001 0.000 0.289 19 L C -0.103 176.760 176.870 -0.011 0.000 1.032 19 L CA -0.273 54.561 54.840 -0.009 0.000 0.810 19 L CB 0.770 42.826 42.059 -0.005 0.000 1.205 19 L HN 0.423 nan 8.230 nan 0.000 0.422 20 K N 2.146 122.539 120.400 -0.012 0.000 2.346 20 K HA 0.495 4.814 4.320 -0.001 0.000 0.238 20 K C -1.022 175.573 176.600 -0.009 0.000 1.039 20 K CA -0.915 55.364 56.287 -0.013 0.000 0.861 20 K CB 2.411 34.900 32.500 -0.018 0.000 1.278 20 K HN 0.392 nan 8.250 nan 0.000 0.460 21 E N 0.571 120.765 120.200 -0.009 0.000 2.156 21 E HA 0.497 4.846 4.350 -0.001 0.000 0.279 21 E C -1.643 174.951 176.600 -0.009 0.000 0.965 21 E CA -0.584 55.812 56.400 -0.007 0.000 0.789 21 E CB 1.428 31.125 29.700 -0.005 0.000 1.098 21 E HN 0.606 nan 8.360 nan 0.000 0.397 22 A N 3.956 126.771 122.820 -0.008 0.000 2.454 22 A HA 0.524 4.844 4.320 -0.001 0.000 0.302 22 A C -1.581 175.997 177.584 -0.010 0.000 1.079 22 A CA -0.789 51.242 52.037 -0.010 0.000 0.731 22 A CB 1.253 20.246 19.000 -0.011 0.000 1.299 22 A HN 0.599 nan 8.150 nan 0.000 0.413 23 L N 1.759 122.975 121.223 -0.012 0.000 2.265 23 L HA 0.503 4.842 4.340 -0.001 0.000 0.288 23 L C -0.952 175.908 176.870 -0.016 0.000 1.058 23 L CA -0.433 54.400 54.840 -0.013 0.000 0.809 23 L CB 0.656 42.706 42.059 -0.014 0.000 1.179 23 L HN 0.542 nan 8.230 nan 0.000 0.429 24 L N 5.803 127.015 121.223 -0.018 0.000 2.407 24 L HA 0.237 4.577 4.340 -0.001 0.000 0.282 24 L C 0.133 176.990 176.870 -0.022 0.000 1.110 24 L CA 0.652 55.480 54.840 -0.021 0.000 0.863 24 L CB -0.486 41.558 42.059 -0.025 0.000 1.207 24 L HN 0.704 nan 8.230 nan 0.000 0.454 25 N N 0.798 119.486 118.700 -0.020 0.000 2.626 25 N HA 0.113 4.852 4.740 -0.001 0.000 0.242 25 N C 1.017 176.515 175.510 -0.020 0.000 1.005 25 N CA 0.002 53.039 53.050 -0.022 0.000 0.905 25 N CB 0.833 39.307 38.487 -0.022 0.000 1.128 25 N HN 0.662 nan 8.380 nan 0.000 0.512 26 T N -0.482 114.059 114.554 -0.021 0.000 3.113 26 T HA 0.001 4.351 4.350 -0.001 0.000 0.263 26 T C 1.463 176.152 174.700 -0.017 0.000 1.143 26 T CA 0.517 62.607 62.100 -0.016 0.000 1.090 26 T CB 0.020 68.879 68.868 -0.014 0.000 0.922 26 T HN 0.417 nan 8.240 nan 0.000 0.521 27 G N 0.292 109.078 108.800 -0.023 0.000 3.284 27 G HA2 0.566 4.525 3.960 -0.001 0.000 0.236 27 G HA3 0.566 4.525 3.960 -0.001 0.000 0.236 27 G C 0.237 175.121 174.900 -0.027 0.000 1.158 27 G CA -0.039 45.045 45.100 -0.026 0.000 0.774 27 G HN 0.792 nan 8.290 nan 0.000 0.545 28 A N 0.150 122.957 122.820 -0.022 0.000 2.330 28 A HA 0.565 4.884 4.320 -0.001 0.000 0.313 28 A C 0.498 178.074 177.584 -0.013 0.000 1.124 28 A CA -0.541 51.483 52.037 -0.022 0.000 0.774 28 A CB 1.180 20.167 19.000 -0.021 0.000 1.198 28 A HN 0.032 nan 8.150 nan 0.000 0.465 29 D N 0.891 121.284 120.400 -0.011 0.000 2.149 29 D HA -0.039 4.600 4.640 -0.001 0.000 0.201 29 D C -0.103 176.199 176.300 0.005 0.000 0.972 29 D CA 1.410 55.410 54.000 -0.001 0.000 0.835 29 D CB 0.311 41.113 40.800 0.003 0.000 0.966 29 D HN 0.636 nan 8.370 nan 0.000 0.476 30 D N -0.161 120.242 120.400 0.004 0.000 2.414 30 D HA 0.255 4.894 4.640 -0.001 0.000 0.241 30 D C -0.272 176.033 176.300 0.007 0.000 1.008 30 D CA -0.320 53.687 54.000 0.012 0.000 1.001 30 D CB 1.452 42.264 40.800 0.021 0.000 1.277 30 D HN -0.279 nan 8.370 nan 0.000 0.538 31 T N 0.549 115.111 114.554 0.014 0.000 2.744 31 T HA 0.435 4.784 4.350 -0.001 0.000 0.291 31 T C -0.148 174.559 174.700 0.011 0.000 0.957 31 T CA -0.511 61.594 62.100 0.009 0.000 1.002 31 T CB 0.831 69.706 68.868 0.011 0.000 0.919 31 T HN 0.050 nan 8.240 nan 0.000 0.468 32 V N 5.422 125.337 119.914 0.001 0.000 2.444 32 V HA 0.483 4.602 4.120 -0.001 0.000 0.294 32 V C -0.572 175.515 176.094 -0.011 0.000 1.022 32 V CA -1.018 61.282 62.300 -0.001 0.000 0.850 32 V CB 1.527 33.347 31.823 -0.005 0.000 0.992 32 V HN 0.629 nan 8.190 nan 0.000 0.426 33 L N 2.529 123.742 121.223 -0.017 0.000 2.330 33 L HA 0.619 4.959 4.340 -0.001 0.000 0.271 33 L C 0.322 177.171 176.870 -0.034 0.000 1.013 33 L CA -0.511 54.312 54.840 -0.029 0.000 0.816 33 L CB 1.766 43.800 42.059 -0.043 0.000 1.287 33 L HN 0.789 nan 8.230 nan 0.000 0.435 34 E N 1.344 121.524 120.200 -0.034 0.000 2.442 34 E HA -0.061 4.288 4.350 -0.001 0.000 0.260 34 E C -0.233 176.339 176.600 -0.047 0.000 1.148 34 E CA -0.006 56.373 56.400 -0.034 0.000 0.976 34 E CB 0.476 30.158 29.700 -0.030 0.000 0.967 34 E HN 0.265 nan 8.360 nan 0.000 0.454 35 E N 1.870 122.042 120.200 -0.045 0.000 2.694 35 E HA -0.005 4.344 4.350 -0.001 0.000 0.250 35 E C -0.231 176.329 176.600 -0.065 0.000 0.963 35 E CA 0.828 57.194 56.400 -0.057 0.000 0.949 35 E CB -0.346 29.326 29.700 -0.046 0.000 0.911 35 E HN 0.514 nan 8.360 nan 0.000 0.500 36 M N 1.457 121.002 119.600 -0.091 0.000 2.471 36 M HA 0.387 4.866 4.480 -0.001 0.000 0.284 36 M C -1.312 174.905 176.300 -0.139 0.000 1.203 36 M CA -0.835 54.404 55.300 -0.102 0.000 0.915 36 M CB 1.602 34.137 32.600 -0.109 0.000 1.734 36 M HN -0.115 nan 8.290 nan 0.000 0.485 37 N N 2.835 121.469 118.700 -0.109 0.000 2.482 37 N HA 0.511 5.251 4.740 -0.001 0.000 0.242 37 N C -1.461 173.958 175.510 -0.151 0.000 1.100 37 N CA -0.035 52.954 53.050 -0.101 0.000 0.946 37 N CB 0.492 38.956 38.487 -0.038 0.000 1.227 37 N HN 0.529 nan 8.380 nan 0.000 0.508 38 L N 3.779 124.818 121.223 -0.306 0.000 2.325 38 L HA 0.572 4.911 4.340 -0.001 0.000 0.279 38 L C -1.714 175.112 176.870 -0.073 0.000 1.054 38 L CA -1.808 52.805 54.840 -0.378 0.000 0.804 38 L CB 1.314 42.789 42.059 -0.973 0.000 1.200 38 L HN 0.319 nan 8.230 nan 0.000 0.436 39 P HA 0.458 nan 4.420 nan 0.000 0.281 39 P C -0.233 177.216 177.300 0.248 0.000 1.249 39 P CA 0.045 63.229 63.100 0.139 0.000 0.810 39 P CB 1.693 33.438 31.700 0.075 0.000 1.008 40 G N -1.033 107.925 108.800 0.263 0.000 2.497 40 G HA2 0.344 4.303 3.960 -0.001 0.000 0.686 40 G HA3 0.344 4.303 3.960 -0.001 0.000 0.686 40 G C -0.616 174.446 174.900 0.269 0.000 1.288 40 G CA -0.318 44.929 45.100 0.246 0.000 0.899 40 G HN 0.660 nan 8.290 nan 0.000 0.608 41 K N -0.029 120.439 120.400 0.113 0.000 2.168 41 K HA 0.784 5.103 4.320 -0.001 0.000 0.258 41 K C 0.463 177.018 176.600 -0.075 0.000 1.010 41 K CA 0.706 56.965 56.287 -0.048 0.000 0.929 41 K CB 0.672 33.107 32.500 -0.108 0.000 0.998 41 K HN 1.933 nan 8.250 nan 0.000 0.479 42 W N -2.615 118.508 121.300 -0.295 0.000 3.018 42 W HA 0.743 5.403 4.660 0.001 0.000 0.352 42 W C -0.538 175.835 176.519 -0.242 0.000 1.230 42 W CA -0.559 56.519 57.345 -0.445 0.000 1.162 42 W CB 0.493 29.384 29.460 -0.948 0.000 1.483 42 W HN 0.895 nan 8.180 nan 0.000 0.584 43 K N 1.034 121.525 120.400 0.151 0.000 2.422 43 K HA 0.732 5.052 4.320 -0.001 0.000 0.251 43 K C -3.182 173.591 176.600 0.288 0.000 0.933 43 K CA -1.568 54.767 56.287 0.080 0.000 0.798 43 K CB 1.309 33.810 32.500 0.001 0.000 1.238 43 K HN 0.264 nan 8.250 nan 0.000 0.428 44 P HA 0.371 nan 4.420 nan 0.000 0.271 44 P C -0.905 176.475 177.300 0.133 0.000 1.218 44 P CA -0.233 63.013 63.100 0.244 0.000 0.780 44 P CB 0.757 32.576 31.700 0.198 0.000 0.901 45 K N 1.970 122.439 120.400 0.115 0.000 2.551 45 K HA 0.565 4.884 4.320 -0.001 0.000 0.269 45 K C -1.443 175.217 176.600 0.100 0.000 0.949 45 K CA -0.695 55.647 56.287 0.093 0.000 0.849 45 K CB 1.293 33.846 32.500 0.089 0.000 1.411 45 K HN 0.290 nan 8.250 nan 0.000 0.432 46 M N 4.852 124.523 119.600 0.118 0.000 2.311 46 M HA 0.443 4.922 4.480 -0.001 0.000 0.325 46 M C -0.390 176.078 176.300 0.279 0.000 1.061 46 M CA -0.733 54.681 55.300 0.191 0.000 0.957 46 M CB 0.967 33.652 32.600 0.143 0.000 1.646 46 M HN 0.600 nan 8.290 nan 0.000 0.434 47 I N -0.399 120.325 120.570 0.257 0.000 2.569 47 I HA 0.974 5.144 4.170 -0.001 0.000 0.296 47 I C -0.035 175.998 176.117 -0.140 0.000 1.028 47 I CA -0.794 60.572 61.300 0.111 0.000 1.082 47 I CB 2.260 40.277 38.000 0.027 0.000 1.264 47 I HN 0.633 nan 8.210 nan 0.000 0.429 48 G N 2.392 110.859 108.800 -0.555 0.000 2.432 48 G HA2 0.787 4.746 3.960 -0.001 0.000 0.331 48 G HA3 0.787 4.746 3.960 -0.001 0.000 0.331 48 G C -0.617 173.973 174.900 -0.517 0.000 1.170 48 G CA -0.574 43.838 45.100 -1.147 0.000 0.943 48 G HN 1.101 nan 8.290 nan 0.000 0.483 49 G N -0.796 107.752 108.800 -0.419 0.000 2.911 49 G HA2 0.500 4.459 3.960 -0.001 0.000 0.299 49 G HA3 0.500 4.459 3.960 -0.001 0.000 0.299 49 G C -0.881 173.917 174.900 -0.170 0.000 1.283 49 G CA -0.953 44.015 45.100 -0.221 0.000 0.805 49 G HN 0.671 nan 8.290 nan 0.000 0.548 50 I N 1.407 121.915 120.570 -0.103 0.000 2.533 50 I HA 0.347 4.516 4.170 -0.001 0.000 0.284 50 I C 1.479 177.561 176.117 -0.057 0.000 1.109 50 I CA 1.832 63.091 61.300 -0.069 0.000 1.412 50 I CB 0.969 38.941 38.000 -0.048 0.000 1.396 50 I HN 1.101 nan 8.210 nan 0.000 0.543 51 G N 3.986 112.763 108.800 -0.038 0.000 2.349 51 G HA2 -0.082 3.877 3.960 -0.001 0.000 0.213 51 G HA3 -0.082 3.877 3.960 -0.001 0.000 0.213 51 G C 0.388 175.289 174.900 0.001 0.000 1.044 51 G CA -0.113 44.977 45.100 -0.016 0.000 0.633 51 G HN 1.365 nan 8.290 nan 0.000 0.506 52 G N -1.163 107.618 108.800 -0.033 0.000 2.334 52 G HA2 0.510 4.469 3.960 -0.001 0.000 0.249 52 G HA3 0.510 4.469 3.960 -0.001 0.000 0.249 52 G C -1.188 173.675 174.900 -0.061 0.000 1.327 52 G CA -0.109 45.014 45.100 0.040 0.000 0.979 52 G HN 0.929 nan 8.290 nan 0.000 0.471 53 F N 0.695 120.647 119.950 0.004 0.000 2.523 53 F HA 0.841 5.367 4.527 -0.001 0.000 0.329 53 F C 0.830 176.633 175.800 0.005 0.000 1.061 53 F CA -0.621 57.382 58.000 0.005 0.000 0.967 53 F CB 1.965 40.969 39.000 0.007 0.000 1.218 53 F HN 0.606 nan 8.300 nan 0.000 0.480 54 I N -0.871 119.813 120.570 0.190 0.000 2.865 54 I HA 0.561 4.730 4.170 -0.001 0.000 0.302 54 I C -1.203 174.984 176.117 0.115 0.000 1.140 54 I CA -1.146 60.221 61.300 0.111 0.000 1.021 54 I CB 2.247 40.277 38.000 0.049 0.000 1.233 54 I HN 0.449 nan 8.210 nan 0.000 0.427 55 K N 3.810 124.257 120.400 0.078 0.000 2.172 55 K HA 0.711 5.030 4.320 -0.001 0.000 0.276 55 K C -0.819 175.805 176.600 0.039 0.000 1.013 55 K CA -0.569 55.759 56.287 0.068 0.000 0.913 55 K CB 1.565 34.098 32.500 0.056 0.000 1.055 55 K HN 0.693 nan 8.250 nan 0.000 0.461 56 V N 0.437 120.375 119.914 0.040 0.000 3.160 56 V HA 0.625 4.745 4.120 -0.001 0.000 0.310 56 V C -1.114 174.972 176.094 -0.013 0.000 1.181 56 V CA -1.274 61.029 62.300 0.005 0.000 1.047 56 V CB 1.829 33.666 31.823 0.024 0.000 1.068 56 V HN 0.781 nan 8.190 nan 0.000 0.441 57 R N 1.356 121.806 120.500 -0.083 0.000 2.338 57 R HA 0.493 4.832 4.340 -0.001 0.000 0.317 57 R C -0.743 175.559 176.300 0.003 0.000 0.968 57 R CA -0.443 55.550 56.100 -0.178 0.000 0.849 57 R CB 1.834 31.741 30.300 -0.656 0.000 1.128 57 R HN 0.888 nan 8.270 nan 0.000 0.448 58 Q N 3.522 123.354 119.800 0.053 0.000 2.331 58 Q HA 0.219 4.559 4.340 -0.001 0.000 0.257 58 Q C -1.447 174.569 176.000 0.025 0.000 0.957 58 Q CA -0.422 55.436 55.803 0.091 0.000 0.923 58 Q CB 0.739 29.531 28.738 0.091 0.000 1.212 58 Q HN 0.495 nan 8.270 nan 0.000 0.443 59 Y N 1.983 122.345 120.300 0.104 0.000 2.409 59 Y HA 0.359 4.908 4.550 -0.002 0.000 0.339 59 Y C -0.043 175.902 175.900 0.075 0.000 1.033 59 Y CA -0.718 57.450 58.100 0.112 0.000 1.094 59 Y CB 1.633 40.139 38.460 0.076 0.000 1.210 59 Y HN 0.572 nan 8.280 nan 0.000 0.456 60 D N 2.071 122.596 120.400 0.207 0.000 2.272 60 D HA 0.147 4.786 4.640 -0.001 0.000 0.247 60 D C -0.525 175.845 176.300 0.116 0.000 0.990 60 D CA -0.374 53.703 54.000 0.130 0.000 0.931 60 D CB 1.346 42.197 40.800 0.085 0.000 1.195 60 D HN 0.495 nan 8.370 nan 0.000 0.477 61 Q N 0.401 120.250 119.800 0.081 0.000 2.439 61 Q HA -0.174 4.165 4.340 -0.001 0.000 0.325 61 Q C -0.535 175.502 176.000 0.063 0.000 1.372 61 Q CA 0.709 56.549 55.803 0.063 0.000 0.909 61 Q CB -1.151 27.620 28.738 0.054 0.000 1.167 61 Q HN 0.400 nan 8.270 nan 0.000 0.418 62 I N 1.300 121.907 120.570 0.061 0.000 2.315 62 I HA 0.276 4.445 4.170 -0.001 0.000 0.291 62 I C -1.899 174.233 176.117 0.024 0.000 1.006 62 I CA -2.429 58.895 61.300 0.040 0.000 1.265 62 I CB 1.073 39.090 38.000 0.028 0.000 1.387 62 I HN -0.117 nan 8.210 nan 0.000 0.475 63 P HA 0.226 nan 4.420 nan 0.000 0.271 63 P C -0.736 176.568 177.300 0.007 0.000 1.220 63 P CA -0.014 63.094 63.100 0.013 0.000 0.768 63 P CB 0.882 32.588 31.700 0.011 0.000 0.848 64 V N 3.064 122.985 119.914 0.012 0.000 2.760 64 V HA 0.344 4.463 4.120 -0.001 0.000 0.309 64 V C -0.218 175.887 176.094 0.019 0.000 1.077 64 V CA -0.612 61.694 62.300 0.010 0.000 0.910 64 V CB 2.222 34.050 31.823 0.008 0.000 1.008 64 V HN 0.453 nan 8.190 nan 0.000 0.424 65 E N 4.078 124.289 120.200 0.019 0.000 2.129 65 E HA 0.593 4.943 4.350 -0.001 0.000 0.268 65 E C -1.376 175.246 176.600 0.037 0.000 0.900 65 E CA -0.535 55.884 56.400 0.032 0.000 0.755 65 E CB 1.295 31.010 29.700 0.024 0.000 1.117 65 E HN 0.653 nan 8.360 nan 0.000 0.410 66 I N 4.553 125.158 120.570 0.058 0.000 2.359 66 I HA 0.190 4.360 4.170 -0.001 0.000 0.284 66 I C -0.179 175.983 176.117 0.075 0.000 1.018 66 I CA -0.825 60.501 61.300 0.044 0.000 1.173 66 I CB 1.136 39.148 38.000 0.018 0.000 1.326 66 I HN 0.715 nan 8.210 nan 0.000 0.462 67 C N 5.783 125.120 119.300 0.062 0.000 3.727 67 C HA -0.159 4.300 4.460 -0.001 0.000 0.293 67 C C 1.695 176.796 174.990 0.186 0.000 1.339 67 C CA 0.753 59.823 59.018 0.087 0.000 2.150 67 C CB -2.457 25.310 27.740 0.046 0.000 1.383 67 C HN 1.291 nan 8.230 nan 0.000 0.614 68 G N -0.685 108.189 108.800 0.123 0.000 2.245 68 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.264 68 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.264 68 G C -0.214 174.710 174.900 0.041 0.000 0.985 68 G CA 0.864 46.012 45.100 0.079 0.000 0.625 68 G HN 0.888 nan 8.290 nan 0.000 0.536 69 H N 1.262 120.333 119.070 0.002 0.000 2.527 69 H HA 0.641 5.196 4.556 -0.001 0.000 0.321 69 H C 0.675 176.004 175.328 0.002 0.000 1.087 69 H CA 0.725 56.775 56.048 0.002 0.000 1.337 69 H CB 1.096 30.859 29.762 0.002 0.000 1.440 69 H HN 0.654 nan 8.280 nan 0.000 0.490 70 K N 1.622 122.061 120.400 0.065 0.000 2.201 70 K HA 0.800 5.119 4.320 -0.001 0.000 0.278 70 K C -0.343 176.287 176.600 0.051 0.000 1.027 70 K CA -0.230 56.083 56.287 0.043 0.000 0.909 70 K CB 0.866 33.373 32.500 0.011 0.000 1.062 70 K HN 0.826 nan 8.250 nan 0.000 0.465 71 A N 1.299 124.144 122.820 0.042 0.000 2.527 71 A HA 0.894 5.214 4.320 -0.001 0.000 0.293 71 A C -1.448 176.153 177.584 0.028 0.000 1.117 71 A CA -0.577 51.483 52.037 0.037 0.000 0.723 71 A CB 1.381 20.404 19.000 0.039 0.000 1.313 71 A HN 1.418 nan 8.150 nan 0.000 0.411 72 I N 0.092 120.679 120.570 0.027 0.000 2.571 72 I HA 0.752 4.922 4.170 -0.001 0.000 0.289 72 I C 0.011 176.146 176.117 0.031 0.000 1.115 72 I CA 0.812 62.128 61.300 0.027 0.000 1.045 72 I CB 1.852 39.867 38.000 0.026 0.000 1.238 72 I HN 1.433 nan 8.210 nan 0.000 0.424 73 G N 3.636 112.457 108.800 0.035 0.000 2.428 73 G HA2 0.326 4.285 3.960 -0.001 0.000 0.305 73 G HA3 0.326 4.285 3.960 -0.001 0.000 0.305 73 G C -1.283 173.649 174.900 0.053 0.000 1.260 73 G CA -0.528 44.596 45.100 0.040 0.000 0.853 73 G HN 0.487 nan 8.290 nan 0.000 0.480 74 T N 0.142 114.729 114.554 0.056 0.000 2.907 74 T HA 0.517 4.866 4.350 -0.001 0.000 0.298 74 T C -0.281 174.463 174.700 0.072 0.000 1.017 74 T CA 0.092 62.237 62.100 0.074 0.000 1.118 74 T CB 1.345 70.253 68.868 0.067 0.000 0.948 74 T HN 0.615 nan 8.240 nan 0.000 0.531 75 V N 4.422 124.398 119.914 0.103 0.000 2.638 75 V HA 0.440 4.559 4.120 -0.001 0.000 0.306 75 V C -0.441 175.731 176.094 0.129 0.000 1.052 75 V CA -0.878 61.473 62.300 0.084 0.000 0.885 75 V CB 1.801 33.651 31.823 0.046 0.000 0.999 75 V HN 0.698 nan 8.190 nan 0.000 0.424 76 L N 4.875 126.149 121.223 0.085 0.000 2.317 76 L HA 0.748 5.087 4.340 -0.001 0.000 0.281 76 L C -0.742 176.161 176.870 0.054 0.000 1.024 76 L CA -0.875 54.018 54.840 0.089 0.000 0.810 76 L CB 1.924 44.017 42.059 0.057 0.000 1.240 76 L HN 0.324 nan 8.230 nan 0.000 0.427 77 V N 1.743 121.691 119.914 0.056 0.000 2.487 77 V HA 0.925 5.044 4.120 -0.001 0.000 0.298 77 V C 0.280 176.356 176.094 -0.030 0.000 1.028 77 V CA -0.260 62.038 62.300 -0.003 0.000 0.860 77 V CB 1.435 33.242 31.823 -0.026 0.000 0.991 77 V HN 0.998 nan 8.190 nan 0.000 0.427 78 G N 4.680 113.461 108.800 -0.032 0.000 2.489 78 G HA2 0.532 4.492 3.960 -0.001 0.000 0.305 78 G HA3 0.532 4.492 3.960 -0.001 0.000 0.305 78 G C -3.162 171.723 174.900 -0.025 0.000 1.311 78 G CA -0.674 44.407 45.100 -0.032 0.000 0.813 78 G HN 0.403 nan 8.290 nan 0.000 0.480 79 P HA 0.183 nan 4.420 nan 0.000 0.230 79 P C 0.011 177.304 177.300 -0.011 0.000 1.791 79 P CA 0.366 63.457 63.100 -0.014 0.000 1.020 79 P CB 0.021 31.717 31.700 -0.008 0.000 1.977 80 T N 2.419 116.964 114.554 -0.015 0.000 2.882 80 T HA 0.313 4.662 4.350 -0.001 0.000 0.287 80 T C -1.051 173.640 174.700 -0.015 0.000 0.992 80 T CA -2.196 59.895 62.100 -0.016 0.000 1.076 80 T CB 0.873 69.731 68.868 -0.017 0.000 0.961 80 T HN 0.082 nan 8.240 nan 0.000 0.490 81 P HA 0.033 nan 4.420 nan 0.000 0.222 81 P C 0.189 177.481 177.300 -0.014 0.000 1.147 81 P CA 0.723 63.815 63.100 -0.013 0.000 0.790 81 P CB -0.115 31.577 31.700 -0.013 0.000 0.780 82 V N -4.499 115.406 119.914 -0.015 0.000 3.120 82 V HA 0.496 4.615 4.120 -0.001 0.000 0.303 82 V C -0.866 175.218 176.094 -0.017 0.000 1.238 82 V CA -1.445 60.846 62.300 -0.015 0.000 1.008 82 V CB 1.679 33.494 31.823 -0.014 0.000 1.064 82 V HN -0.212 nan 8.190 nan 0.000 0.434 83 N N 2.046 120.736 118.700 -0.016 0.000 2.497 83 N HA 0.570 5.309 4.740 -0.001 0.000 0.268 83 N C -0.844 174.656 175.510 -0.016 0.000 1.171 83 N CA 0.181 53.220 53.050 -0.017 0.000 0.948 83 N CB 1.404 39.880 38.487 -0.018 0.000 1.069 83 N HN 0.729 nan 8.380 nan 0.000 0.460 84 I N 3.070 123.631 120.570 -0.015 0.000 2.466 84 I HA 0.290 4.459 4.170 -0.001 0.000 0.289 84 I C -0.409 175.701 176.117 -0.012 0.000 1.026 84 I CA -0.738 60.553 61.300 -0.014 0.000 1.078 84 I CB 1.816 39.806 38.000 -0.017 0.000 1.249 84 I HN 0.155 nan 8.210 nan 0.000 0.429 85 I N 5.368 125.931 120.570 -0.012 0.000 2.304 85 I HA 0.385 4.555 4.170 -0.001 0.000 0.291 85 I C 0.854 176.965 176.117 -0.009 0.000 1.018 85 I CA 0.006 61.300 61.300 -0.009 0.000 1.260 85 I CB 0.680 38.673 38.000 -0.011 0.000 1.390 85 I HN 0.616 nan 8.210 nan 0.000 0.475 86 G N 5.748 114.545 108.800 -0.005 0.000 2.557 86 G HA2 0.379 4.338 3.960 -0.001 0.000 0.302 86 G HA3 0.379 4.338 3.960 -0.001 0.000 0.302 86 G C 0.860 175.758 174.900 -0.003 0.000 1.311 86 G CA -0.521 44.576 45.100 -0.005 0.000 1.030 86 G HN 0.573 nan 8.290 nan 0.000 0.509 87 R N 0.119 120.618 120.500 -0.002 0.000 2.152 87 R HA -0.124 4.215 4.340 -0.001 0.000 0.232 87 R C 2.386 178.689 176.300 0.005 0.000 1.117 87 R CA 1.368 57.468 56.100 0.000 0.000 0.981 87 R CB -0.147 30.153 30.300 0.001 0.000 0.870 87 R HN 0.696 nan 8.270 nan 0.000 0.451 88 N N 0.902 119.607 118.700 0.009 0.000 2.223 88 N HA -0.184 4.555 4.740 -0.001 0.000 0.185 88 N C 1.446 176.965 175.510 0.014 0.000 1.016 88 N CA 1.402 54.460 53.050 0.014 0.000 0.863 88 N CB -0.137 38.361 38.487 0.019 0.000 0.983 88 N HN 0.150 nan 8.380 nan 0.000 0.429 89 L N 0.505 121.735 121.223 0.011 0.000 2.253 89 L HA 0.278 4.618 4.340 -0.001 0.000 0.205 89 L C 2.513 179.387 176.870 0.006 0.000 1.078 89 L CA 0.438 55.284 54.840 0.011 0.000 0.805 89 L CB -0.653 41.412 42.059 0.010 0.000 0.963 89 L HN 0.051 nan 8.230 nan 0.000 0.459 90 L N -0.648 120.573 121.223 -0.002 0.000 2.079 90 L HA -0.225 4.114 4.340 -0.001 0.000 0.210 90 L C 2.499 179.364 176.870 -0.008 0.000 1.081 90 L CA 1.824 56.657 54.840 -0.012 0.000 0.752 90 L CB -1.150 40.900 42.059 -0.015 0.000 0.896 90 L HN 0.438 nan 8.230 nan 0.000 0.433 91 T N -3.517 111.037 114.554 0.001 0.000 2.867 91 T HA -0.230 4.119 4.350 -0.001 0.000 0.268 91 T C 1.772 176.479 174.700 0.012 0.000 1.057 91 T CA 0.984 63.087 62.100 0.005 0.000 1.136 91 T CB -0.290 68.583 68.868 0.008 0.000 0.874 91 T HN 0.361 nan 8.240 nan 0.000 0.466 92 Q N 0.905 120.715 119.800 0.016 0.000 2.226 92 Q HA 0.070 4.410 4.340 -0.001 0.000 0.204 92 Q C 2.103 178.128 176.000 0.042 0.000 0.975 92 Q CA 1.272 57.091 55.803 0.027 0.000 0.866 92 Q CB -0.417 28.338 28.738 0.029 0.000 0.915 92 Q HN 0.866 nan 8.270 nan 0.000 0.440 93 I N -4.393 116.197 120.570 0.033 0.000 3.891 93 I HA 0.400 4.569 4.170 -0.001 0.000 0.331 93 I C 0.674 176.802 176.117 0.019 0.000 1.406 93 I CA 0.202 61.532 61.300 0.051 0.000 1.139 93 I CB -0.067 37.923 38.000 -0.018 0.000 1.056 93 I HN 0.081 nan 8.210 nan 0.000 0.399 94 G N 1.798 110.608 108.800 0.016 0.000 2.273 94 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.280 94 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.280 94 G C 0.182 175.073 174.900 -0.016 0.000 1.047 94 G CA 0.214 45.319 45.100 0.008 0.000 0.869 94 G HN 0.650 nan 8.290 nan 0.000 0.502 95 C N 1.741 121.023 119.300 -0.029 0.000 2.514 95 C HA 0.839 5.298 4.460 -0.001 0.000 0.392 95 C C 1.138 176.117 174.990 -0.019 0.000 1.294 95 C CA 0.666 59.662 59.018 -0.038 0.000 1.957 95 C CB -0.248 27.464 27.740 -0.047 0.000 2.541 95 C HN 1.101 nan 8.230 nan 0.000 0.569 96 T N 4.505 119.049 114.554 -0.016 0.000 2.901 96 T HA 0.614 4.963 4.350 -0.001 0.000 0.293 96 T C -0.902 173.802 174.700 0.005 0.000 1.084 96 T CA -0.814 61.282 62.100 -0.005 0.000 1.008 96 T CB 1.062 69.925 68.868 -0.008 0.000 1.170 96 T HN 0.620 nan 8.240 nan 0.000 0.509 97 L N 1.869 123.107 121.223 0.025 0.000 2.295 97 L HA 0.579 4.918 4.340 -0.001 0.000 0.285 97 L C -0.703 176.217 176.870 0.084 0.000 1.035 97 L CA -0.842 54.036 54.840 0.064 0.000 0.806 97 L CB 1.246 43.363 42.059 0.098 0.000 1.214 97 L HN 0.733 nan 8.230 nan 0.000 0.426 98 N N 3.626 122.388 118.700 0.104 0.000 2.295 98 N HA 0.760 5.499 4.740 -0.001 0.000 0.293 98 N C -1.119 174.507 175.510 0.193 0.000 1.040 98 N CA -0.458 52.632 53.050 0.067 0.000 0.840 98 N CB 2.084 40.576 38.487 0.009 0.000 1.468 98 N HN 0.405 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.929 119.950 -0.036 0.000 2.286 99 F HA 0.000 4.528 4.527 0.001 0.000 0.279 99 F CA 0.000 57.977 58.000 -0.038 0.000 1.383 99 F CB 0.000 38.971 39.000 -0.048 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574