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_B 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 0.000 177.308 177.300 0.014 0.000 1.155 1 P CA 0.000 63.117 63.100 0.029 0.000 0.800 1 P CB 0.000 31.722 31.700 0.037 0.000 0.726 2 Q N 0.841 120.655 119.800 0.023 0.000 2.333 2 Q HA 0.658 4.946 4.340 -0.086 0.000 0.268 2 Q C -1.133 174.886 176.000 0.032 0.000 1.007 2 Q CA -0.649 55.169 55.803 0.025 0.000 0.810 2 Q CB 1.034 29.792 28.738 0.033 0.000 1.264 2 Q HN 0.389 nan 8.270 nan 0.000 0.452 3 I N 3.761 124.346 120.570 0.024 0.000 2.378 3 I HA 0.306 4.424 4.170 -0.086 0.000 0.291 3 I C 0.397 176.532 176.117 0.029 0.000 0.992 3 I CA -0.739 60.578 61.300 0.029 0.000 1.154 3 I CB 1.866 39.873 38.000 0.012 0.000 1.315 3 I HN 0.669 nan 8.210 nan 0.000 0.448 4 T N 3.555 118.147 114.554 0.063 0.000 2.847 4 T HA 0.510 4.808 4.350 -0.086 0.000 0.279 4 T C 0.431 175.113 174.700 -0.030 0.000 0.984 4 T CA -0.716 61.417 62.100 0.055 0.000 0.988 4 T CB 1.436 70.459 68.868 0.258 0.000 1.040 4 T HN 0.466 nan 8.240 nan 0.000 0.528 5 L N -0.122 120.960 121.223 -0.235 0.000 2.872 5 L HA 0.321 4.609 4.340 -0.086 0.000 0.245 5 L C 0.810 177.500 176.870 -0.299 0.000 1.211 5 L CA -0.542 54.145 54.840 -0.255 0.000 1.013 5 L CB -0.328 41.560 42.059 -0.285 0.000 1.326 5 L HN 0.759 nan 8.230 nan 0.000 0.525 6 W N 1.269 122.562 121.300 -0.012 0.000 2.595 6 W HA 0.015 4.624 4.660 -0.085 0.000 0.257 6 W C 1.354 177.867 176.519 -0.011 0.000 1.267 6 W CA 0.391 57.729 57.345 -0.011 0.000 1.300 6 W CB -0.097 29.359 29.460 -0.008 0.000 1.120 6 W HN 0.057 nan 8.180 nan 0.000 0.618 7 K N 0.675 121.159 120.400 0.141 0.000 2.482 7 K HA 0.551 4.819 4.320 -0.086 0.000 0.257 7 K C -0.231 176.386 176.600 0.028 0.000 0.969 7 K CA -1.150 55.187 56.287 0.083 0.000 0.842 7 K CB 0.681 33.236 32.500 0.091 0.000 1.359 7 K HN -0.043 nan 8.250 nan 0.000 0.441 8 R N 2.237 122.746 120.500 0.014 0.000 2.538 8 R HA 0.081 4.369 4.340 -0.086 0.000 0.282 8 R C -1.864 174.435 176.300 -0.001 0.000 1.009 8 R CA -1.081 55.017 56.100 -0.004 0.000 1.063 8 R CB 0.368 30.666 30.300 -0.004 0.000 0.945 8 R HN 0.501 nan 8.270 nan 0.000 0.414 9 P HA 0.068 nan 4.420 nan 0.000 0.244 9 P C -0.722 176.575 177.300 -0.005 0.000 1.769 9 P CA 0.206 63.301 63.100 -0.008 0.000 1.102 9 P CB 0.108 31.796 31.700 -0.020 0.000 1.937 10 L N 3.231 124.455 121.223 0.002 0.000 2.312 10 L HA 0.521 4.809 4.340 -0.086 0.000 0.281 10 L C 0.846 177.719 176.870 0.005 0.000 1.070 10 L CA -0.847 53.994 54.840 0.001 0.000 0.805 10 L CB 1.643 43.703 42.059 0.002 0.000 1.174 10 L HN 0.122 nan 8.230 nan 0.000 0.434 11 V N -0.737 119.180 119.914 0.004 0.000 3.130 11 V HA 0.607 4.675 4.120 -0.086 0.000 0.310 11 V C -0.163 175.936 176.094 0.008 0.000 1.158 11 V CA -0.597 61.708 62.300 0.009 0.000 1.029 11 V CB 1.967 33.797 31.823 0.011 0.000 1.057 11 V HN 0.628 nan 8.190 nan 0.000 0.436 12 T N 3.992 118.553 114.554 0.011 0.000 2.856 12 T HA 0.722 5.021 4.350 -0.086 0.000 0.292 12 T C -0.218 174.488 174.700 0.011 0.000 0.980 12 T CA 0.209 62.314 62.100 0.008 0.000 1.091 12 T CB 0.656 69.529 68.868 0.008 0.000 0.936 12 T HN 1.036 nan 8.240 nan 0.000 0.503 13 I N 0.129 120.701 120.570 0.005 0.000 2.846 13 I HA 0.762 4.881 4.170 -0.086 0.000 0.307 13 I C -0.448 175.669 176.117 -0.000 0.000 1.053 13 I CA -1.350 59.953 61.300 0.006 0.000 1.050 13 I CB 1.899 39.900 38.000 0.002 0.000 1.239 13 I HN 0.429 nan 8.210 nan 0.000 0.439 14 R N 4.482 124.982 120.500 0.000 0.000 2.480 14 R HA 0.818 5.107 4.340 -0.086 0.000 0.306 14 R C -1.774 174.519 176.300 -0.011 0.000 0.958 14 R CA -0.747 55.349 56.100 -0.006 0.000 0.861 14 R CB 1.461 31.759 30.300 -0.003 0.000 1.171 14 R HN 0.956 nan 8.270 nan 0.000 0.445 15 I N 3.452 124.010 120.570 -0.020 0.000 2.611 15 I HA 0.327 4.446 4.170 -0.086 0.000 0.287 15 I C 0.047 176.142 176.117 -0.038 0.000 1.184 15 I CA 0.128 61.411 61.300 -0.029 0.000 1.054 15 I CB 1.727 39.705 38.000 -0.038 0.000 1.257 15 I HN 0.901 nan 8.210 nan 0.000 0.435 16 G N 4.775 113.555 108.800 -0.034 0.000 2.295 16 G HA2 -0.095 3.813 3.960 -0.086 0.000 0.287 16 G HA3 -0.095 3.813 3.960 -0.086 0.000 0.287 16 G C 1.015 175.898 174.900 -0.028 0.000 1.055 16 G CA 0.370 45.448 45.100 -0.036 0.000 0.922 16 G HN 2.107 nan 8.290 nan 0.000 0.503 17 G N -2.084 106.704 108.800 -0.020 0.000 2.168 17 G HA2 -0.232 3.676 3.960 -0.086 0.000 0.263 17 G HA3 -0.232 3.676 3.960 -0.086 0.000 0.263 17 G C 0.243 175.133 174.900 -0.018 0.000 0.977 17 G CA 1.221 46.312 45.100 -0.016 0.000 0.659 17 G HN 1.165 nan 8.290 nan 0.000 0.533 18 Q N -0.536 119.250 119.800 -0.023 0.000 2.309 18 Q HA 0.683 4.971 4.340 -0.086 0.000 0.264 18 Q C 0.158 176.146 176.000 -0.019 0.000 1.008 18 Q CA -0.543 55.246 55.803 -0.023 0.000 0.853 18 Q CB 2.016 30.735 28.738 -0.032 0.000 1.314 18 Q HN 0.386 nan 8.270 nan 0.000 0.448 19 L N 1.850 123.064 121.223 -0.016 0.000 2.295 19 L HA 0.565 4.853 4.340 -0.086 0.000 0.285 19 L C 0.071 176.933 176.870 -0.013 0.000 1.035 19 L CA -0.369 54.463 54.840 -0.012 0.000 0.806 19 L CB 1.128 43.182 42.059 -0.008 0.000 1.214 19 L HN 0.349 nan 8.230 nan 0.000 0.426 20 K N 1.709 122.101 120.400 -0.012 0.000 2.509 20 K HA 0.401 4.669 4.320 -0.086 0.000 0.266 20 K C -1.357 175.238 176.600 -0.009 0.000 0.987 20 K CA -0.872 55.407 56.287 -0.013 0.000 0.868 20 K CB 2.883 35.372 32.500 -0.019 0.000 1.421 20 K HN 0.450 nan 8.250 nan 0.000 0.444 21 E N 0.928 121.123 120.200 -0.009 0.000 2.156 21 E HA 0.576 4.874 4.350 -0.086 0.000 0.279 21 E C -1.604 174.991 176.600 -0.008 0.000 0.965 21 E CA -0.565 55.832 56.400 -0.006 0.000 0.789 21 E CB 1.423 31.120 29.700 -0.005 0.000 1.098 21 E HN 0.609 nan 8.360 nan 0.000 0.397 22 A N 4.352 127.168 122.820 -0.006 0.000 2.515 22 A HA 0.563 4.831 4.320 -0.086 0.000 0.296 22 A C -1.599 175.980 177.584 -0.008 0.000 1.094 22 A CA -0.784 51.248 52.037 -0.008 0.000 0.718 22 A CB 1.287 20.282 19.000 -0.008 0.000 1.307 22 A HN 0.675 nan 8.150 nan 0.000 0.408 23 L N 1.668 122.884 121.223 -0.012 0.000 2.282 23 L HA 0.526 4.814 4.340 -0.086 0.000 0.288 23 L C -0.978 175.882 176.870 -0.016 0.000 1.033 23 L CA -0.825 54.007 54.840 -0.014 0.000 0.807 23 L CB 0.928 42.977 42.059 -0.017 0.000 1.209 23 L HN 0.678 nan 8.230 nan 0.000 0.423 24 L N 5.248 126.460 121.223 -0.017 0.000 2.456 24 L HA 0.185 4.474 4.340 -0.086 0.000 0.277 24 L C -0.111 176.744 176.870 -0.026 0.000 1.124 24 L CA 0.047 54.875 54.840 -0.021 0.000 0.880 24 L CB -0.141 41.904 42.059 -0.022 0.000 1.192 24 L HN 0.579 nan 8.230 nan 0.000 0.463 25 N N 1.921 120.606 118.700 -0.025 0.000 2.564 25 N HA 0.102 4.791 4.740 -0.086 0.000 0.248 25 N C 0.883 176.376 175.510 -0.027 0.000 0.986 25 N CA -0.374 52.658 53.050 -0.029 0.000 0.921 25 N CB 1.406 39.877 38.487 -0.027 0.000 1.136 25 N HN 0.573 nan 8.380 nan 0.000 0.509 26 T N -0.868 113.668 114.554 -0.031 0.000 3.113 26 T HA 0.043 4.341 4.350 -0.086 0.000 0.263 26 T C 1.468 176.151 174.700 -0.028 0.000 1.143 26 T CA 0.740 62.824 62.100 -0.027 0.000 1.090 26 T CB -0.069 68.782 68.868 -0.028 0.000 0.922 26 T HN 0.361 nan 8.240 nan 0.000 0.521 27 G N 0.401 109.181 108.800 -0.034 0.000 3.042 27 G HA2 0.544 4.452 3.960 -0.086 0.000 0.212 27 G HA3 0.544 4.452 3.960 -0.086 0.000 0.212 27 G C 0.340 175.220 174.900 -0.033 0.000 1.166 27 G CA 0.019 45.098 45.100 -0.035 0.000 0.767 27 G HN 0.810 nan 8.290 nan 0.000 0.546 28 A N 0.108 122.911 122.820 -0.028 0.000 2.331 28 A HA 0.582 4.850 4.320 -0.086 0.000 0.320 28 A C 0.442 178.016 177.584 -0.016 0.000 1.138 28 A CA -0.514 51.508 52.037 -0.025 0.000 0.790 28 A CB 1.236 20.221 19.000 -0.025 0.000 1.206 28 A HN -0.001 nan 8.150 nan 0.000 0.470 29 D N 0.656 121.049 120.400 -0.012 0.000 2.149 29 D HA -0.020 4.569 4.640 -0.086 0.000 0.201 29 D C 0.007 176.309 176.300 0.003 0.000 0.972 29 D CA 1.446 55.445 54.000 -0.002 0.000 0.835 29 D CB 0.243 41.045 40.800 0.003 0.000 0.966 29 D HN 0.641 nan 8.370 nan 0.000 0.476 30 D N -0.339 120.063 120.400 0.003 0.000 2.392 30 D HA 0.263 4.851 4.640 -0.086 0.000 0.246 30 D C -0.276 176.027 176.300 0.006 0.000 1.013 30 D CA -0.282 53.724 54.000 0.010 0.000 0.993 30 D CB 1.418 42.229 40.800 0.017 0.000 1.219 30 D HN -0.257 nan 8.370 nan 0.000 0.538 31 T N 0.583 115.146 114.554 0.014 0.000 2.749 31 T HA 0.445 4.743 4.350 -0.086 0.000 0.287 31 T C -0.246 174.463 174.700 0.014 0.000 0.970 31 T CA -0.508 61.598 62.100 0.011 0.000 0.980 31 T CB 0.865 69.742 68.868 0.014 0.000 0.924 31 T HN 0.055 nan 8.240 nan 0.000 0.456 32 V N 5.192 125.109 119.914 0.004 0.000 2.483 32 V HA 0.532 4.600 4.120 -0.086 0.000 0.297 32 V C -0.842 175.248 176.094 -0.007 0.000 1.027 32 V CA -0.947 61.355 62.300 0.003 0.000 0.855 32 V CB 1.531 33.353 31.823 -0.002 0.000 0.995 32 V HN 0.589 nan 8.190 nan 0.000 0.424 33 L N 2.970 124.188 121.223 -0.009 0.000 2.334 33 L HA 0.739 5.027 4.340 -0.086 0.000 0.273 33 L C 0.685 177.538 176.870 -0.028 0.000 1.013 33 L CA -0.159 54.668 54.840 -0.022 0.000 0.816 33 L CB 1.437 43.476 42.059 -0.033 0.000 1.278 33 L HN 0.891 nan 8.230 nan 0.000 0.431 34 E N 0.553 120.735 120.200 -0.030 0.000 2.422 34 E HA 0.149 4.447 4.350 -0.086 0.000 0.260 34 E C 0.082 176.656 176.600 -0.044 0.000 1.108 34 E CA -0.501 55.880 56.400 -0.033 0.000 0.943 34 E CB 0.003 29.686 29.700 -0.029 0.000 0.961 34 E HN 0.592 nan 8.360 nan 0.000 0.443 35 E N 0.013 120.186 120.200 -0.046 0.000 2.829 35 E HA 0.157 4.455 4.350 -0.086 0.000 0.264 35 E C 0.142 176.703 176.600 -0.065 0.000 0.922 35 E CA 1.516 57.880 56.400 -0.059 0.000 0.960 35 E CB -0.431 29.239 29.700 -0.051 0.000 0.918 35 E HN 0.727 nan 8.360 nan 0.000 0.497 36 M N 1.426 120.975 119.600 -0.085 0.000 2.822 36 M HA 0.370 4.798 4.480 -0.086 0.000 0.275 36 M C -1.631 174.593 176.300 -0.127 0.000 1.084 36 M CA -0.920 54.324 55.300 -0.093 0.000 0.814 36 M CB 1.203 33.745 32.600 -0.097 0.000 1.693 36 M HN 0.133 nan 8.290 nan 0.000 0.531 37 N N 1.501 120.134 118.700 -0.111 0.000 2.479 37 N HA 0.832 5.521 4.740 -0.086 0.000 0.285 37 N C -1.524 173.870 175.510 -0.194 0.000 1.075 37 N CA -0.194 52.787 53.050 -0.115 0.000 0.967 37 N CB 1.496 39.958 38.487 -0.043 0.000 1.137 37 N HN 0.557 nan 8.380 nan 0.000 0.472 38 L N 1.999 123.036 121.223 -0.311 0.000 2.371 38 L HA 0.647 4.935 4.340 -0.086 0.000 0.262 38 L C -2.103 174.687 176.870 -0.132 0.000 1.006 38 L CA -1.891 52.705 54.840 -0.408 0.000 0.818 38 L CB 2.303 43.784 42.059 -0.963 0.000 1.354 38 L HN 0.409 nan 8.230 nan 0.000 0.415 39 P HA 0.387 nan 4.420 nan 0.000 0.274 39 P C -0.073 177.368 177.300 0.234 0.000 1.237 39 P CA 0.241 63.402 63.100 0.102 0.000 0.793 39 P CB 1.198 32.929 31.700 0.052 0.000 0.977 40 G N -1.136 107.797 108.800 0.221 0.000 2.710 40 G HA2 0.266 4.174 3.960 -0.086 0.000 0.668 40 G HA3 0.266 4.174 3.960 -0.086 0.000 0.668 40 G C -0.509 174.538 174.900 0.245 0.000 1.320 40 G CA -0.241 44.991 45.100 0.219 0.000 0.860 40 G HN 0.726 nan 8.290 nan 0.000 0.538 41 K N 0.142 120.610 120.400 0.114 0.000 2.205 41 K HA 0.678 4.946 4.320 -0.086 0.000 0.279 41 K C 0.370 176.931 176.600 -0.065 0.000 1.027 41 K CA 0.409 56.683 56.287 -0.021 0.000 0.932 41 K CB 0.709 33.157 32.500 -0.086 0.000 1.032 41 K HN 1.749 nan 8.250 nan 0.000 0.466 42 W N 0.930 122.062 121.300 -0.278 0.000 2.781 42 W HA 0.677 5.277 4.660 -0.099 0.000 0.345 42 W C -0.682 175.675 176.519 -0.270 0.000 1.085 42 W CA -1.161 55.881 57.345 -0.506 0.000 1.198 42 W CB 0.875 29.715 29.460 -1.034 0.000 1.423 42 W HN 0.694 nan 8.180 nan 0.000 0.532 43 K N 1.235 121.665 120.400 0.049 0.000 2.375 43 K HA 0.639 4.907 4.320 -0.086 0.000 0.249 43 K C -2.980 173.758 176.600 0.231 0.000 0.942 43 K CA -2.053 54.232 56.287 -0.004 0.000 0.806 43 K CB 2.203 34.670 32.500 -0.055 0.000 1.227 43 K HN -0.043 nan 8.250 nan 0.000 0.430 44 P HA 0.144 nan 4.420 nan 0.000 0.271 44 P C -1.043 176.328 177.300 0.120 0.000 1.216 44 P CA -0.326 62.910 63.100 0.227 0.000 0.771 44 P CB 0.592 32.400 31.700 0.180 0.000 0.864 45 K N 2.363 122.827 120.400 0.108 0.000 2.512 45 K HA 0.590 4.859 4.320 -0.086 0.000 0.263 45 K C -0.695 175.957 176.600 0.087 0.000 0.966 45 K CA -0.623 55.713 56.287 0.082 0.000 0.851 45 K CB 2.221 34.766 32.500 0.075 0.000 1.395 45 K HN 0.465 nan 8.250 nan 0.000 0.440 46 M N 2.732 122.391 119.600 0.099 0.000 2.395 46 M HA 0.554 4.982 4.480 -0.086 0.000 0.307 46 M C -0.307 176.112 176.300 0.198 0.000 1.091 46 M CA -0.912 54.475 55.300 0.145 0.000 0.919 46 M CB 1.907 34.587 32.600 0.134 0.000 1.662 46 M HN 0.552 nan 8.290 nan 0.000 0.440 47 I N -0.935 119.753 120.570 0.197 0.000 2.934 47 I HA 1.057 5.175 4.170 -0.086 0.000 0.306 47 I C -0.547 175.540 176.117 -0.050 0.000 1.110 47 I CA -0.776 60.593 61.300 0.115 0.000 1.019 47 I CB 2.404 40.421 38.000 0.029 0.000 1.227 47 I HN 0.672 nan 8.210 nan 0.000 0.434 48 G N 1.197 109.766 108.800 -0.384 0.000 2.605 48 G HA2 0.828 4.736 3.960 -0.086 0.000 0.296 48 G HA3 0.828 4.736 3.960 -0.086 0.000 0.296 48 G C -0.942 173.662 174.900 -0.495 0.000 1.304 48 G CA -0.563 43.976 45.100 -0.934 0.000 0.941 48 G HN 1.142 nan 8.290 nan 0.000 0.475 49 G N -1.195 107.347 108.800 -0.430 0.000 2.731 49 G HA2 0.398 4.306 3.960 -0.086 0.000 0.309 49 G HA3 0.398 4.306 3.960 -0.086 0.000 0.309 49 G C 0.673 175.456 174.900 -0.195 0.000 1.273 49 G CA -0.557 44.401 45.100 -0.237 0.000 0.798 49 G HN 0.573 nan 8.290 nan 0.000 0.509 50 I N 0.701 121.200 120.570 -0.119 0.000 2.530 50 I HA -0.074 4.045 4.170 -0.086 0.000 0.257 50 I C 2.109 178.187 176.117 -0.064 0.000 1.179 50 I CA 1.676 62.928 61.300 -0.081 0.000 1.440 50 I CB 0.128 38.093 38.000 -0.057 0.000 1.087 50 I HN 0.487 nan 8.210 nan 0.000 0.440 51 G N -0.169 108.590 108.800 -0.069 0.000 3.575 51 G HA2 0.495 4.403 3.960 -0.086 0.000 0.273 51 G HA3 0.495 4.403 3.960 -0.086 0.000 0.273 51 G C 0.446 175.332 174.900 -0.023 0.000 1.053 51 G CA 0.384 45.462 45.100 -0.036 0.000 0.803 51 G HN 0.567 nan 8.290 nan 0.000 0.528 52 G N -0.351 108.412 108.800 -0.062 0.000 2.384 52 G HA2 0.057 3.965 3.960 -0.086 0.000 0.204 52 G HA3 0.057 3.965 3.960 -0.086 0.000 0.204 52 G C -0.903 173.911 174.900 -0.143 0.000 1.237 52 G CA -1.025 44.078 45.100 0.005 0.000 1.060 52 G HN 0.272 nan 8.290 nan 0.000 0.514 53 F N 0.776 120.727 119.950 0.001 0.000 2.470 53 F HA 0.827 5.360 4.527 0.010 0.000 0.329 53 F C 1.068 176.870 175.800 0.003 0.000 1.072 53 F CA -0.362 57.640 58.000 0.003 0.000 0.989 53 F CB 1.771 40.774 39.000 0.005 0.000 1.193 53 F HN 0.672 nan 8.300 nan 0.000 0.481 54 I N -1.647 119.020 120.570 0.161 0.000 2.934 54 I HA 0.880 4.998 4.170 -0.086 0.000 0.306 54 I C -0.715 175.462 176.117 0.100 0.000 1.110 54 I CA -1.292 60.066 61.300 0.097 0.000 1.019 54 I CB 1.583 39.607 38.000 0.039 0.000 1.227 54 I HN 0.506 nan 8.210 nan 0.000 0.434 55 K N 3.242 123.684 120.400 0.069 0.000 2.156 55 K HA 0.808 5.076 4.320 -0.086 0.000 0.271 55 K C -0.555 176.067 176.600 0.037 0.000 0.995 55 K CA -0.088 56.237 56.287 0.063 0.000 0.890 55 K CB 1.191 33.725 32.500 0.057 0.000 1.073 55 K HN 1.065 nan 8.250 nan 0.000 0.454 56 V N -1.724 118.215 119.914 0.041 0.000 3.160 56 V HA 0.740 4.808 4.120 -0.086 0.000 0.310 56 V C -0.617 175.482 176.094 0.008 0.000 1.181 56 V CA -1.446 60.860 62.300 0.010 0.000 1.047 56 V CB 2.057 33.895 31.823 0.025 0.000 1.068 56 V HN 0.842 nan 8.190 nan 0.000 0.441 57 R N 1.281 121.748 120.500 -0.056 0.000 2.393 57 R HA 0.531 4.819 4.340 -0.086 0.000 0.310 57 R C -0.858 175.441 176.300 -0.002 0.000 0.968 57 R CA -0.499 55.543 56.100 -0.096 0.000 0.867 57 R CB 2.096 32.047 30.300 -0.582 0.000 1.124 57 R HN 0.900 nan 8.270 nan 0.000 0.450 58 Q N 2.945 122.759 119.800 0.023 0.000 2.290 58 Q HA 0.260 4.548 4.340 -0.086 0.000 0.259 58 Q C -1.520 174.433 176.000 -0.078 0.000 0.941 58 Q CA -0.493 55.331 55.803 0.036 0.000 0.912 58 Q CB 0.883 29.654 28.738 0.056 0.000 1.244 58 Q HN 0.510 nan 8.270 nan 0.000 0.441 59 Y N 2.281 122.644 120.300 0.105 0.000 2.341 59 Y HA 0.327 4.826 4.550 -0.085 0.000 0.338 59 Y C -0.261 175.680 175.900 0.069 0.000 0.965 59 Y CA -0.864 57.299 58.100 0.104 0.000 1.108 59 Y CB 1.614 40.121 38.460 0.079 0.000 1.180 59 Y HN 0.577 nan 8.280 nan 0.000 0.458 60 D N 2.459 122.970 120.400 0.184 0.000 2.277 60 D HA 0.173 4.761 4.640 -0.086 0.000 0.250 60 D C -0.402 175.963 176.300 0.109 0.000 1.032 60 D CA -0.376 53.695 54.000 0.118 0.000 0.947 60 D CB 1.251 42.097 40.800 0.076 0.000 1.159 60 D HN 0.599 nan 8.370 nan 0.000 0.460 61 Q N 0.032 119.878 119.800 0.077 0.000 2.443 61 Q HA -0.173 4.115 4.340 -0.086 0.000 0.337 61 Q C -0.640 175.397 176.000 0.061 0.000 1.401 61 Q CA 0.396 56.235 55.803 0.060 0.000 0.943 61 Q CB -0.796 27.973 28.738 0.052 0.000 1.177 61 Q HN 0.331 nan 8.270 nan 0.000 0.394 62 I N 0.967 121.573 120.570 0.060 0.000 2.336 62 I HA 0.325 4.443 4.170 -0.086 0.000 0.292 62 I C -2.018 174.114 176.117 0.025 0.000 0.991 62 I CA -2.595 58.730 61.300 0.042 0.000 1.227 62 I CB 1.032 39.054 38.000 0.035 0.000 1.366 62 I HN -0.060 nan 8.210 nan 0.000 0.466 63 P HA 0.228 nan 4.420 nan 0.000 0.276 63 P C -0.806 176.498 177.300 0.007 0.000 1.243 63 P CA -0.076 63.032 63.100 0.013 0.000 0.768 63 P CB 0.810 32.516 31.700 0.010 0.000 0.856 64 V N 3.279 123.200 119.914 0.012 0.000 2.569 64 V HA 0.290 4.358 4.120 -0.086 0.000 0.301 64 V C -0.053 176.053 176.094 0.020 0.000 1.044 64 V CA -0.615 61.691 62.300 0.010 0.000 0.874 64 V CB 1.924 33.753 31.823 0.011 0.000 1.002 64 V HN 0.457 nan 8.190 nan 0.000 0.424 65 E N 4.779 124.990 120.200 0.017 0.000 2.081 65 E HA 0.530 4.828 4.350 -0.086 0.000 0.276 65 E C -1.102 175.519 176.600 0.036 0.000 0.950 65 E CA -0.484 55.933 56.400 0.027 0.000 0.776 65 E CB 0.989 30.697 29.700 0.014 0.000 1.094 65 E HN 0.667 nan 8.360 nan 0.000 0.402 66 I N 4.991 125.598 120.570 0.062 0.000 2.337 66 I HA 0.141 4.260 4.170 -0.086 0.000 0.285 66 I C 0.087 176.264 176.117 0.101 0.000 1.041 66 I CA -0.727 60.610 61.300 0.061 0.000 1.199 66 I CB 1.116 39.143 38.000 0.044 0.000 1.370 66 I HN 0.749 nan 8.210 nan 0.000 0.470 67 C N 5.623 124.969 119.300 0.077 0.000 4.235 67 C HA -0.196 4.212 4.460 -0.086 0.000 0.301 67 C C 1.612 176.693 174.990 0.152 0.000 1.409 67 C CA 0.813 59.889 59.018 0.097 0.000 2.024 67 C CB -2.189 25.606 27.740 0.093 0.000 1.286 67 C HN 1.281 nan 8.230 nan 0.000 0.746 68 G N -1.081 107.768 108.800 0.081 0.000 2.241 68 G HA2 -0.198 3.710 3.960 -0.086 0.000 0.244 68 G HA3 -0.198 3.710 3.960 -0.086 0.000 0.244 68 G C -0.084 174.747 174.900 -0.114 0.000 0.998 68 G CA 0.499 45.591 45.100 -0.012 0.000 0.621 68 G HN 0.949 nan 8.290 nan 0.000 0.519 69 H N 1.354 120.426 119.070 0.003 0.000 2.458 69 H HA 0.619 5.123 4.556 -0.086 0.000 0.330 69 H C 0.557 175.887 175.328 0.003 0.000 1.111 69 H CA 0.246 56.296 56.048 0.003 0.000 1.245 69 H CB 1.424 31.188 29.762 0.004 0.000 1.456 69 H HN 0.603 nan 8.280 nan 0.000 0.488 70 K N 1.304 121.753 120.400 0.081 0.000 2.143 70 K HA 0.728 4.996 4.320 -0.086 0.000 0.272 70 K C -0.491 176.143 176.600 0.057 0.000 1.001 70 K CA -0.250 56.068 56.287 0.051 0.000 0.915 70 K CB 1.290 33.803 32.500 0.022 0.000 1.047 70 K HN 0.794 nan 8.250 nan 0.000 0.458 71 A N 1.058 123.903 122.820 0.042 0.000 2.539 71 A HA 0.870 5.138 4.320 -0.086 0.000 0.296 71 A C -1.209 176.392 177.584 0.028 0.000 1.073 71 A CA -0.630 51.429 52.037 0.036 0.000 0.700 71 A CB 1.131 20.151 19.000 0.034 0.000 1.296 71 A HN 0.716 nan 8.150 nan 0.000 0.405 72 I N 1.279 121.866 120.570 0.028 0.000 2.497 72 I HA 0.629 4.748 4.170 -0.086 0.000 0.284 72 I C 0.383 176.518 176.117 0.031 0.000 1.060 72 I CA -0.152 61.165 61.300 0.028 0.000 1.071 72 I CB 1.982 39.998 38.000 0.026 0.000 1.216 72 I HN 0.993 nan 8.210 nan 0.000 0.442 73 G N 3.310 112.131 108.800 0.036 0.000 2.570 73 G HA2 0.382 4.290 3.960 -0.086 0.000 0.310 73 G HA3 0.382 4.290 3.960 -0.086 0.000 0.310 73 G C -1.212 173.720 174.900 0.053 0.000 1.266 73 G CA -0.414 44.710 45.100 0.040 0.000 0.825 73 G HN 0.276 nan 8.290 nan 0.000 0.483 74 T N 0.403 114.990 114.554 0.055 0.000 2.851 74 T HA 0.511 4.810 4.350 -0.086 0.000 0.298 74 T C -0.313 174.431 174.700 0.073 0.000 0.977 74 T CA 0.052 62.196 62.100 0.073 0.000 1.126 74 T CB 1.319 70.225 68.868 0.063 0.000 0.916 74 T HN 0.513 nan 8.240 nan 0.000 0.529 75 V N 5.018 124.995 119.914 0.106 0.000 2.531 75 V HA 0.436 4.504 4.120 -0.086 0.000 0.301 75 V C -0.247 175.934 176.094 0.144 0.000 1.034 75 V CA -0.889 61.467 62.300 0.093 0.000 0.865 75 V CB 1.628 33.487 31.823 0.060 0.000 0.995 75 V HN 0.718 nan 8.190 nan 0.000 0.424 76 L N 4.836 126.118 121.223 0.097 0.000 2.334 76 L HA 0.764 5.052 4.340 -0.086 0.000 0.275 76 L C -0.654 176.262 176.870 0.076 0.000 1.036 76 L CA -0.882 54.019 54.840 0.101 0.000 0.807 76 L CB 1.881 43.977 42.059 0.061 0.000 1.231 76 L HN 0.317 nan 8.230 nan 0.000 0.438 77 V N 1.152 121.113 119.914 0.078 0.000 2.588 77 V HA 0.945 5.013 4.120 -0.086 0.000 0.304 77 V C 0.242 176.323 176.094 -0.021 0.000 1.042 77 V CA -0.206 62.107 62.300 0.020 0.000 0.877 77 V CB 1.528 33.368 31.823 0.028 0.000 0.996 77 V HN 1.025 nan 8.190 nan 0.000 0.425 78 G N 4.608 113.390 108.800 -0.030 0.000 2.341 78 G HA2 0.416 4.324 3.960 -0.086 0.000 0.299 78 G HA3 0.416 4.324 3.960 -0.086 0.000 0.299 78 G C -3.057 171.826 174.900 -0.027 0.000 1.274 78 G CA -0.439 44.640 45.100 -0.034 0.000 0.853 78 G HN 0.411 nan 8.290 nan 0.000 0.493 79 P HA 0.163 nan 4.420 nan 0.000 0.238 79 P C 0.302 177.592 177.300 -0.016 0.000 1.714 79 P CA 0.416 63.506 63.100 -0.017 0.000 0.908 79 P CB -0.309 31.384 31.700 -0.011 0.000 1.893 80 T N 1.213 115.756 114.554 -0.018 0.000 2.910 80 T HA 0.269 4.567 4.350 -0.086 0.000 0.293 80 T C -1.237 173.451 174.700 -0.020 0.000 1.015 80 T CA -1.574 60.514 62.100 -0.020 0.000 1.094 80 T CB 0.578 69.434 68.868 -0.020 0.000 0.968 80 T HN -0.009 nan 8.240 nan 0.000 0.521 81 P HA 0.116 nan 4.420 nan 0.000 0.218 81 P C -0.570 176.719 177.300 -0.018 0.000 1.149 81 P CA 0.464 63.552 63.100 -0.019 0.000 0.817 81 P CB 0.252 31.939 31.700 -0.021 0.000 0.785 82 V N -0.828 119.075 119.914 -0.019 0.000 3.012 82 V HA 0.216 4.284 4.120 -0.086 0.000 0.307 82 V C -0.566 175.517 176.094 -0.018 0.000 1.166 82 V CA -1.176 61.113 62.300 -0.018 0.000 0.974 82 V CB 2.108 33.921 31.823 -0.018 0.000 1.040 82 V HN -0.154 nan 8.190 nan 0.000 0.428 83 N N 4.107 122.797 118.700 -0.017 0.000 2.454 83 N HA 0.390 5.079 4.740 -0.086 0.000 0.260 83 N C -0.483 175.017 175.510 -0.016 0.000 1.218 83 N CA 0.207 53.247 53.050 -0.017 0.000 0.904 83 N CB 0.861 39.338 38.487 -0.017 0.000 1.065 83 N HN 0.778 nan 8.380 nan 0.000 0.462 84 I N -1.014 119.548 120.570 -0.015 0.000 2.582 84 I HA 0.482 4.600 4.170 -0.086 0.000 0.292 84 I C -0.933 175.177 176.117 -0.011 0.000 1.066 84 I CA -0.965 60.326 61.300 -0.015 0.000 1.053 84 I CB 1.885 39.874 38.000 -0.019 0.000 1.241 84 I HN 0.050 nan 8.210 nan 0.000 0.421 85 I N 5.069 125.633 120.570 -0.011 0.000 2.312 85 I HA 0.479 4.597 4.170 -0.086 0.000 0.290 85 I C 0.942 177.054 176.117 -0.009 0.000 1.008 85 I CA 0.095 61.391 61.300 -0.007 0.000 1.226 85 I CB 0.777 38.773 38.000 -0.007 0.000 1.371 85 I HN 0.898 nan 8.210 nan 0.000 0.468 86 G N 5.802 114.599 108.800 -0.005 0.000 2.532 86 G HA2 0.367 4.275 3.960 -0.086 0.000 0.291 86 G HA3 0.367 4.275 3.960 -0.086 0.000 0.291 86 G C 0.877 175.774 174.900 -0.005 0.000 1.349 86 G CA -0.509 44.587 45.100 -0.007 0.000 1.038 86 G HN 0.580 nan 8.290 nan 0.000 0.518 87 R N 0.158 120.655 120.500 -0.005 0.000 2.152 87 R HA -0.127 4.161 4.340 -0.086 0.000 0.232 87 R C 2.359 178.660 176.300 0.002 0.000 1.117 87 R CA 1.364 57.462 56.100 -0.003 0.000 0.981 87 R CB -0.166 30.133 30.300 -0.003 0.000 0.870 87 R HN 0.693 nan 8.270 nan 0.000 0.451 88 N N 1.279 119.983 118.700 0.006 0.000 2.223 88 N HA -0.191 4.498 4.740 -0.086 0.000 0.185 88 N C 1.533 177.049 175.510 0.012 0.000 1.016 88 N CA 1.465 54.522 53.050 0.011 0.000 0.863 88 N CB -0.258 38.240 38.487 0.017 0.000 0.983 88 N HN 0.299 nan 8.380 nan 0.000 0.429 89 L N -0.228 121.000 121.223 0.009 0.000 2.408 89 L HA 0.225 4.513 4.340 -0.086 0.000 0.215 89 L C 2.416 179.287 176.870 0.002 0.000 1.081 89 L CA -0.005 54.841 54.840 0.010 0.000 0.840 89 L CB -0.120 41.946 42.059 0.011 0.000 1.002 89 L HN -0.001 nan 8.230 nan 0.000 0.468 90 L N 0.220 121.440 121.223 -0.005 0.000 2.083 90 L HA -0.177 4.112 4.340 -0.086 0.000 0.209 90 L C 2.814 179.674 176.870 -0.016 0.000 1.083 90 L CA 1.941 56.771 54.840 -0.016 0.000 0.752 90 L CB -0.900 41.148 42.059 -0.017 0.000 0.899 90 L HN 0.445 nan 8.230 nan 0.000 0.433 91 T N -3.529 111.021 114.554 -0.006 0.000 2.821 91 T HA -0.215 4.084 4.350 -0.086 0.000 0.267 91 T C 1.756 176.456 174.700 0.000 0.000 1.046 91 T CA 0.897 62.995 62.100 -0.003 0.000 1.139 91 T CB -0.267 68.602 68.868 0.002 0.000 0.871 91 T HN 0.368 nan 8.240 nan 0.000 0.454 92 Q N 0.996 120.800 119.800 0.006 0.000 2.167 92 Q HA 0.064 4.352 4.340 -0.086 0.000 0.202 92 Q C 2.267 178.278 176.000 0.019 0.000 0.970 92 Q CA 1.362 57.175 55.803 0.015 0.000 0.855 92 Q CB -0.435 28.315 28.738 0.022 0.000 0.911 92 Q HN 0.847 nan 8.270 nan 0.000 0.438 93 I N -3.893 116.678 120.570 0.001 0.000 3.861 93 I HA 0.368 4.486 4.170 -0.086 0.000 0.329 93 I C 0.726 176.803 176.117 -0.068 0.000 1.321 93 I CA 0.346 61.634 61.300 -0.019 0.000 1.126 93 I CB -0.159 37.801 38.000 -0.067 0.000 1.018 93 I HN 0.114 nan 8.210 nan 0.000 0.407 94 G N 1.689 110.468 108.800 -0.034 0.000 2.221 94 G HA2 -0.320 3.588 3.960 -0.086 0.000 0.265 94 G HA3 -0.320 3.588 3.960 -0.086 0.000 0.265 94 G C 0.209 175.077 174.900 -0.052 0.000 1.041 94 G CA 0.187 45.267 45.100 -0.034 0.000 0.807 94 G HN 0.649 nan 8.290 nan 0.000 0.502 95 C N 1.583 120.848 119.300 -0.057 0.000 2.527 95 C HA 0.861 5.269 4.460 -0.086 0.000 0.396 95 C C 1.101 176.074 174.990 -0.027 0.000 1.289 95 C CA 0.765 59.750 59.018 -0.054 0.000 2.047 95 C CB 0.016 27.721 27.740 -0.058 0.000 2.568 95 C HN 1.199 nan 8.230 nan 0.000 0.573 96 T N 4.408 118.951 114.554 -0.019 0.000 2.883 96 T HA 0.575 4.874 4.350 -0.086 0.000 0.296 96 T C -0.938 173.770 174.700 0.014 0.000 1.117 96 T CA -0.802 61.297 62.100 -0.001 0.000 1.006 96 T CB 0.945 69.813 68.868 0.000 0.000 1.191 96 T HN 0.649 nan 8.240 nan 0.000 0.508 97 L N 2.113 123.360 121.223 0.039 0.000 2.307 97 L HA 0.573 4.861 4.340 -0.086 0.000 0.282 97 L C -0.082 176.864 176.870 0.128 0.000 1.051 97 L CA -0.850 54.037 54.840 0.078 0.000 0.804 97 L CB 1.014 43.128 42.059 0.092 0.000 1.197 97 L HN 0.685 nan 8.230 nan 0.000 0.431 98 N N 3.723 122.518 118.700 0.160 0.000 2.235 98 N HA 0.675 5.363 4.740 -0.086 0.000 0.293 98 N C -1.195 174.488 175.510 0.287 0.000 1.083 98 N CA -0.298 52.837 53.050 0.142 0.000 0.801 98 N CB 2.942 41.459 38.487 0.049 0.000 1.559 98 N HN 0.415 nan 8.380 nan 0.000 0.472 99 F N 0.000 119.940 119.950 -0.017 0.000 2.286 99 F HA 0.000 4.475 4.527 -0.086 0.000 0.279 99 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 99 F CB 0.000 38.984 39.000 -0.027 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574