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 2i0d_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 0.000 177.302 177.300 0.003 0.000 1.155 1 P CA 0.000 63.111 63.100 0.019 0.000 0.800 1 P CB 0.000 31.713 31.700 0.021 0.000 0.726 2 Q N 0.911 120.720 119.800 0.015 0.000 2.256 2 Q HA 0.639 4.979 4.340 0.001 0.000 0.254 2 Q C -0.975 175.038 176.000 0.022 0.000 0.916 2 Q CA -0.550 55.263 55.803 0.017 0.000 0.932 2 Q CB 0.755 29.509 28.738 0.027 0.000 1.207 2 Q HN 0.391 nan 8.270 nan 0.000 0.426 3 I N 3.962 124.540 120.570 0.015 0.000 2.410 3 I HA 0.259 4.429 4.170 0.001 0.000 0.286 3 I C 0.313 176.439 176.117 0.016 0.000 1.009 3 I CA -0.758 60.553 61.300 0.018 0.000 1.111 3 I CB 1.857 39.858 38.000 0.001 0.000 1.262 3 I HN 0.723 nan 8.210 nan 0.000 0.443 4 T N 3.526 118.109 114.554 0.048 0.000 2.788 4 T HA 0.523 4.874 4.350 0.001 0.000 0.280 4 T C 0.348 175.020 174.700 -0.046 0.000 0.984 4 T CA -0.516 61.602 62.100 0.030 0.000 0.972 4 T CB 1.306 70.303 68.868 0.216 0.000 1.039 4 T HN 0.499 nan 8.240 nan 0.000 0.530 5 L N -0.217 120.849 121.223 -0.263 0.000 3.168 5 L HA 0.344 4.684 4.340 0.001 0.000 0.277 5 L C 0.788 177.456 176.870 -0.336 0.000 1.245 5 L CA -0.585 54.091 54.840 -0.273 0.000 1.035 5 L CB -0.066 41.818 42.059 -0.292 0.000 1.399 5 L HN 0.765 nan 8.230 nan 0.000 0.580 6 W N 1.245 122.538 121.300 -0.011 0.000 2.519 6 W HA 0.019 4.680 4.660 0.002 0.000 0.266 6 W C 1.417 177.929 176.519 -0.010 0.000 1.253 6 W CA 0.418 57.756 57.345 -0.011 0.000 1.274 6 W CB -0.101 29.354 29.460 -0.008 0.000 1.114 6 W HN 0.046 nan 8.180 nan 0.000 0.596 7 K N 0.879 121.376 120.400 0.163 0.000 2.340 7 K HA 0.567 4.888 4.320 0.001 0.000 0.244 7 K C -0.230 176.389 176.600 0.030 0.000 0.973 7 K CA -1.229 55.111 56.287 0.089 0.000 0.828 7 K CB 0.474 33.028 32.500 0.089 0.000 1.226 7 K HN -0.020 nan 8.250 nan 0.000 0.437 8 R N 2.196 122.706 120.500 0.016 0.000 2.494 8 R HA 0.036 4.377 4.340 0.001 0.000 0.291 8 R C -1.780 174.519 176.300 -0.001 0.000 0.953 8 R CA -0.883 55.216 56.100 -0.002 0.000 1.098 8 R CB 0.294 30.593 30.300 -0.001 0.000 0.911 8 R HN 0.499 nan 8.270 nan 0.000 0.407 9 P HA 0.022 nan 4.420 nan 0.000 0.230 9 P C -0.691 176.604 177.300 -0.008 0.000 1.791 9 P CA 0.243 63.337 63.100 -0.010 0.000 1.020 9 P CB 0.054 31.741 31.700 -0.023 0.000 1.977 10 L N 2.399 123.621 121.223 -0.001 0.000 2.305 10 L HA 0.376 4.717 4.340 0.001 0.000 0.281 10 L C 0.896 177.767 176.870 0.002 0.000 1.085 10 L CA -0.652 54.187 54.840 -0.001 0.000 0.813 10 L CB 1.289 43.348 42.059 0.001 0.000 1.157 10 L HN 0.094 nan 8.230 nan 0.000 0.436 11 V N -0.563 119.352 119.914 0.000 0.000 3.102 11 V HA 0.584 4.705 4.120 0.001 0.000 0.312 11 V C -0.020 176.077 176.094 0.005 0.000 1.135 11 V CA -0.715 61.588 62.300 0.005 0.000 1.022 11 V CB 1.840 33.666 31.823 0.005 0.000 1.056 11 V HN 0.621 nan 8.190 nan 0.000 0.436 12 T N 4.568 119.127 114.554 0.009 0.000 2.832 12 T HA 0.596 4.947 4.350 0.001 0.000 0.296 12 T C 0.070 174.776 174.700 0.010 0.000 0.968 12 T CA 0.128 62.233 62.100 0.007 0.000 1.107 12 T CB 0.325 69.198 68.868 0.009 0.000 0.916 12 T HN 0.924 nan 8.240 nan 0.000 0.517 13 I N 0.585 121.158 120.570 0.004 0.000 2.693 13 I HA 0.737 4.908 4.170 0.001 0.000 0.303 13 I C -0.349 175.768 176.117 -0.000 0.000 1.025 13 I CA -1.395 59.908 61.300 0.005 0.000 1.086 13 I CB 2.035 40.036 38.000 0.000 0.000 1.268 13 I HN 0.412 nan 8.210 nan 0.000 0.440 14 R N 5.578 126.079 120.500 0.001 0.000 2.343 14 R HA 0.720 5.061 4.340 0.001 0.000 0.320 14 R C -1.661 174.633 176.300 -0.010 0.000 0.956 14 R CA -0.664 55.433 56.100 -0.005 0.000 0.836 14 R CB 1.650 31.949 30.300 -0.002 0.000 1.151 14 R HN 0.908 nan 8.270 nan 0.000 0.450 15 I N 3.653 124.212 120.570 -0.019 0.000 2.534 15 I HA 0.321 4.492 4.170 0.001 0.000 0.286 15 I C 0.304 176.399 176.117 -0.036 0.000 1.094 15 I CA 0.096 61.379 61.300 -0.029 0.000 1.055 15 I CB 1.741 39.718 38.000 -0.038 0.000 1.225 15 I HN 0.913 nan 8.210 nan 0.000 0.435 16 G N 4.660 113.440 108.800 -0.033 0.000 2.249 16 G HA2 -0.159 3.802 3.960 0.001 0.000 0.273 16 G HA3 -0.159 3.802 3.960 0.001 0.000 0.273 16 G C 1.031 175.915 174.900 -0.026 0.000 1.036 16 G CA 0.419 45.499 45.100 -0.033 0.000 0.824 16 G HN 2.049 nan 8.290 nan 0.000 0.504 17 G N -2.343 106.446 108.800 -0.019 0.000 2.159 17 G HA2 -0.175 3.786 3.960 0.001 0.000 0.256 17 G HA3 -0.175 3.786 3.960 0.001 0.000 0.256 17 G C 0.194 175.084 174.900 -0.016 0.000 0.977 17 G CA 1.049 46.140 45.100 -0.015 0.000 0.652 17 G HN 1.249 nan 8.290 nan 0.000 0.531 18 Q N -0.195 119.592 119.800 -0.021 0.000 2.274 18 Q HA 0.702 5.042 4.340 0.001 0.000 0.260 18 Q C 0.262 176.252 176.000 -0.018 0.000 0.974 18 Q CA -0.540 55.250 55.803 -0.021 0.000 0.876 18 Q CB 1.913 30.634 28.738 -0.028 0.000 1.297 18 Q HN 0.417 nan 8.270 nan 0.000 0.446 19 L N 1.829 123.044 121.223 -0.014 0.000 2.295 19 L HA 0.547 4.888 4.340 0.001 0.000 0.285 19 L C 0.161 177.023 176.870 -0.013 0.000 1.035 19 L CA -0.427 54.407 54.840 -0.011 0.000 0.806 19 L CB 0.911 42.966 42.059 -0.007 0.000 1.214 19 L HN 0.347 nan 8.230 nan 0.000 0.426 20 K N 2.074 122.466 120.400 -0.012 0.000 2.482 20 K HA 0.488 4.808 4.320 0.001 0.000 0.257 20 K C -1.212 175.383 176.600 -0.009 0.000 0.969 20 K CA -1.050 55.229 56.287 -0.013 0.000 0.842 20 K CB 2.489 34.977 32.500 -0.019 0.000 1.359 20 K HN 0.352 nan 8.250 nan 0.000 0.441 21 E N 0.813 121.007 120.200 -0.009 0.000 2.231 21 E HA 0.572 4.923 4.350 0.001 0.000 0.277 21 E C -0.928 175.667 176.600 -0.009 0.000 0.999 21 E CA -0.552 55.844 56.400 -0.006 0.000 0.827 21 E CB 1.895 31.592 29.700 -0.005 0.000 1.101 21 E HN 0.661 nan 8.360 nan 0.000 0.393 22 A N 2.192 125.008 122.820 -0.008 0.000 2.556 22 A HA 0.561 4.882 4.320 0.001 0.000 0.294 22 A C -1.505 176.073 177.584 -0.010 0.000 1.091 22 A CA -0.728 51.303 52.037 -0.010 0.000 0.704 22 A CB 1.262 20.256 19.000 -0.011 0.000 1.300 22 A HN 0.415 nan 8.150 nan 0.000 0.406 23 L N 1.503 122.718 121.223 -0.013 0.000 2.264 23 L HA 0.542 4.883 4.340 0.001 0.000 0.289 23 L C -0.744 176.115 176.870 -0.018 0.000 1.044 23 L CA -0.270 54.560 54.840 -0.016 0.000 0.807 23 L CB 0.709 42.757 42.059 -0.018 0.000 1.192 23 L HN 0.588 nan 8.230 nan 0.000 0.425 24 L N 5.160 126.371 121.223 -0.020 0.000 2.456 24 L HA 0.233 4.573 4.340 0.001 0.000 0.277 24 L C -0.297 176.556 176.870 -0.027 0.000 1.124 24 L CA 0.102 54.928 54.840 -0.024 0.000 0.880 24 L CB 0.132 42.175 42.059 -0.027 0.000 1.192 24 L HN 0.594 nan 8.230 nan 0.000 0.463 25 D N 2.082 122.466 120.400 -0.026 0.000 2.432 25 D HA 0.091 4.732 4.640 0.001 0.000 0.265 25 D C 1.230 177.514 176.300 -0.027 0.000 1.160 25 D CA -0.325 53.658 54.000 -0.028 0.000 0.911 25 D CB 1.246 42.030 40.800 -0.027 0.000 1.052 25 D HN 0.585 nan 8.370 nan 0.000 0.508 26 T N -0.681 113.855 114.554 -0.029 0.000 2.962 26 T HA -0.008 4.343 4.350 0.001 0.000 0.270 26 T C 1.738 176.424 174.700 -0.024 0.000 1.088 26 T CA 0.759 62.845 62.100 -0.024 0.000 1.127 26 T CB 0.031 68.885 68.868 -0.023 0.000 0.883 26 T HN 0.266 nan 8.240 nan 0.000 0.493 27 G N 0.692 109.474 108.800 -0.030 0.000 3.026 27 G HA2 0.484 4.445 3.960 0.001 0.000 0.208 27 G HA3 0.484 4.445 3.960 0.001 0.000 0.208 27 G C 0.381 175.262 174.900 -0.031 0.000 1.169 27 G CA 0.018 45.100 45.100 -0.030 0.000 0.788 27 G HN 0.831 nan 8.290 nan 0.000 0.533 28 A N 0.306 123.109 122.820 -0.028 0.000 2.287 28 A HA 0.538 4.859 4.320 0.001 0.000 0.317 28 A C 0.641 178.212 177.584 -0.021 0.000 1.220 28 A CA -0.508 51.511 52.037 -0.029 0.000 0.835 28 A CB 0.953 19.935 19.000 -0.029 0.000 1.180 28 A HN 0.031 nan 8.150 nan 0.000 0.500 29 D N 0.920 121.307 120.400 -0.021 0.000 2.117 29 D HA -0.063 4.577 4.640 0.001 0.000 0.197 29 D C -0.121 176.174 176.300 -0.007 0.000 0.987 29 D CA 1.690 55.683 54.000 -0.012 0.000 0.829 29 D CB 0.244 41.038 40.800 -0.010 0.000 0.961 29 D HN 0.599 nan 8.370 nan 0.000 0.460 30 D N -0.602 119.792 120.400 -0.011 0.000 2.457 30 D HA 0.215 4.856 4.640 0.001 0.000 0.240 30 D C -0.461 175.837 176.300 -0.005 0.000 1.041 30 D CA -0.301 53.697 54.000 -0.003 0.000 0.861 30 D CB 1.788 42.588 40.800 -0.001 0.000 1.394 30 D HN -0.257 nan 8.370 nan 0.000 0.473 31 T N 0.913 115.470 114.554 0.004 0.000 2.761 31 T HA 0.365 4.716 4.350 0.001 0.000 0.296 31 T C 0.080 174.784 174.700 0.007 0.000 0.934 31 T CA -0.309 61.793 62.100 0.004 0.000 1.091 31 T CB 0.505 69.378 68.868 0.010 0.000 0.896 31 T HN 0.036 nan 8.240 nan 0.000 0.515 32 V N 5.677 125.590 119.914 -0.003 0.000 2.531 32 V HA 0.497 4.618 4.120 0.001 0.000 0.301 32 V C -0.269 175.819 176.094 -0.010 0.000 1.034 32 V CA -0.906 61.392 62.300 -0.003 0.000 0.865 32 V CB 1.575 33.389 31.823 -0.014 0.000 0.995 32 V HN 0.724 nan 8.190 nan 0.000 0.424 33 L N 2.928 124.145 121.223 -0.010 0.000 2.334 33 L HA 0.598 4.939 4.340 0.001 0.000 0.273 33 L C 0.523 177.377 176.870 -0.027 0.000 1.013 33 L CA -0.747 54.080 54.840 -0.021 0.000 0.816 33 L CB 2.085 44.126 42.059 -0.030 0.000 1.278 33 L HN 0.621 nan 8.230 nan 0.000 0.431 34 E N 0.680 120.862 120.200 -0.030 0.000 2.425 34 E HA -0.039 4.312 4.350 0.001 0.000 0.258 34 E C -0.371 176.203 176.600 -0.042 0.000 1.151 34 E CA -0.277 56.103 56.400 -0.032 0.000 0.958 34 E CB 0.488 30.171 29.700 -0.029 0.000 0.968 34 E HN 0.376 nan 8.360 nan 0.000 0.451 35 E N 1.797 121.971 120.200 -0.044 0.000 2.608 35 E HA -0.045 4.306 4.350 0.001 0.000 0.259 35 E C -0.669 175.895 176.600 -0.061 0.000 0.951 35 E CA 0.891 57.258 56.400 -0.055 0.000 0.945 35 E CB 0.029 29.700 29.700 -0.049 0.000 0.916 35 E HN 0.446 nan 8.360 nan 0.000 0.477 36 M N 2.172 121.724 119.600 -0.080 0.000 2.732 36 M HA 0.482 4.962 4.480 0.001 0.000 0.272 36 M C -1.402 174.827 176.300 -0.119 0.000 1.203 36 M CA -1.016 54.230 55.300 -0.090 0.000 0.841 36 M CB 1.506 34.047 32.600 -0.097 0.000 1.685 36 M HN 0.079 nan 8.290 nan 0.000 0.492 37 N N 1.898 120.532 118.700 -0.110 0.000 2.434 37 N HA 0.691 5.432 4.740 0.001 0.000 0.272 37 N C -1.540 173.856 175.510 -0.190 0.000 1.040 37 N CA -0.141 52.840 53.050 -0.116 0.000 0.956 37 N CB 1.592 40.044 38.487 -0.058 0.000 1.108 37 N HN 0.586 nan 8.380 nan 0.000 0.481 38 L N 2.775 123.808 121.223 -0.317 0.000 2.370 38 L HA 0.579 4.920 4.340 0.001 0.000 0.266 38 L C -2.054 174.718 176.870 -0.163 0.000 1.002 38 L CA -1.739 52.864 54.840 -0.395 0.000 0.818 38 L CB 2.300 43.830 42.059 -0.882 0.000 1.325 38 L HN 0.313 nan 8.230 nan 0.000 0.418 39 P HA 0.554 nan 4.420 nan 0.000 0.278 39 P C -0.133 177.294 177.300 0.211 0.000 1.266 39 P CA -0.003 63.153 63.100 0.093 0.000 0.807 39 P CB 1.238 32.968 31.700 0.050 0.000 1.094 40 G N -1.721 107.209 108.800 0.218 0.000 2.685 40 G HA2 0.286 4.246 3.960 0.001 0.000 0.387 40 G HA3 0.286 4.246 3.960 0.001 0.000 0.387 40 G C -0.418 174.645 174.900 0.272 0.000 1.324 40 G CA -0.266 44.962 45.100 0.212 0.000 0.878 40 G HN 0.711 nan 8.290 nan 0.000 0.527 41 K N 0.055 120.538 120.400 0.139 0.000 2.270 41 K HA 0.637 4.958 4.320 0.001 0.000 0.276 41 K C 0.508 177.098 176.600 -0.017 0.000 1.023 41 K CA 0.633 56.922 56.287 0.002 0.000 0.955 41 K CB 0.482 32.936 32.500 -0.076 0.000 0.975 41 K HN 1.720 nan 8.250 nan 0.000 0.471 42 W N -1.200 119.937 121.300 -0.271 0.000 2.820 42 W HA 0.787 5.448 4.660 0.001 0.000 0.350 42 W C -0.300 176.057 176.519 -0.271 0.000 1.116 42 W CA -0.826 56.208 57.345 -0.518 0.000 1.146 42 W CB 0.524 29.345 29.460 -1.066 0.000 1.433 42 W HN 0.773 nan 8.180 nan 0.000 0.561 43 K N 1.756 122.156 120.400 0.001 0.000 2.324 43 K HA 0.634 4.955 4.320 0.001 0.000 0.253 43 K C -3.012 173.724 176.600 0.227 0.000 0.932 43 K CA -1.781 54.485 56.287 -0.035 0.000 0.799 43 K CB 0.818 33.294 32.500 -0.041 0.000 1.154 43 K HN 0.309 nan 8.250 nan 0.000 0.425 44 P HA 0.274 nan 4.420 nan 0.000 0.268 44 P C -0.886 176.496 177.300 0.137 0.000 1.204 44 P CA -0.081 63.183 63.100 0.273 0.000 0.768 44 P CB 0.719 32.544 31.700 0.208 0.000 0.842 45 K N 2.537 123.011 120.400 0.124 0.000 2.512 45 K HA 0.666 4.986 4.320 0.001 0.000 0.263 45 K C -1.210 175.445 176.600 0.092 0.000 0.966 45 K CA -0.764 55.576 56.287 0.090 0.000 0.851 45 K CB 1.643 34.188 32.500 0.076 0.000 1.395 45 K HN 0.339 nan 8.250 nan 0.000 0.440 46 M N 4.143 123.806 119.600 0.105 0.000 2.465 46 M HA 0.521 5.002 4.480 0.001 0.000 0.316 46 M C -0.773 175.623 176.300 0.160 0.000 1.121 46 M CA -0.948 54.439 55.300 0.144 0.000 0.934 46 M CB 1.882 34.592 32.600 0.183 0.000 1.692 46 M HN 0.598 nan 8.290 nan 0.000 0.444 47 I N -1.084 119.548 120.570 0.103 0.000 2.865 47 I HA 0.946 5.117 4.170 0.001 0.000 0.302 47 I C -0.278 175.581 176.117 -0.431 0.000 1.140 47 I CA -0.878 60.389 61.300 -0.054 0.000 1.021 47 I CB 2.113 40.074 38.000 -0.066 0.000 1.233 47 I HN 0.666 nan 8.210 nan 0.000 0.427 48 G N 1.824 110.080 108.800 -0.907 0.000 2.451 48 G HA2 0.730 4.691 3.960 0.001 0.000 0.303 48 G HA3 0.730 4.691 3.960 0.001 0.000 0.303 48 G C -0.418 174.102 174.900 -0.635 0.000 1.166 48 G CA -0.313 43.828 45.100 -1.599 0.000 0.884 48 G HN 1.143 nan 8.290 nan 0.000 0.514 49 G N -0.873 107.645 108.800 -0.469 0.000 2.782 49 G HA2 0.395 4.356 3.960 0.001 0.000 0.304 49 G HA3 0.395 4.356 3.960 0.001 0.000 0.304 49 G C 0.703 175.517 174.900 -0.142 0.000 1.315 49 G CA -0.504 44.460 45.100 -0.227 0.000 0.791 49 G HN 0.612 nan 8.290 nan 0.000 0.519 50 I N 0.163 120.683 120.570 -0.083 0.000 2.454 50 I HA 0.005 4.176 4.170 0.001 0.000 0.254 50 I C 2.114 178.218 176.117 -0.022 0.000 1.156 50 I CA 1.755 63.029 61.300 -0.044 0.000 1.433 50 I CB 0.121 38.100 38.000 -0.035 0.000 1.082 50 I HN 0.521 nan 8.210 nan 0.000 0.432 51 G N -0.287 108.498 108.800 -0.025 0.000 3.126 51 G HA2 0.475 4.436 3.960 0.001 0.000 0.224 51 G HA3 0.475 4.436 3.960 0.001 0.000 0.224 51 G C 0.504 175.423 174.900 0.031 0.000 1.142 51 G CA 0.511 45.612 45.100 0.001 0.000 0.759 51 G HN 0.623 nan 8.290 nan 0.000 0.550 52 G N -0.878 107.944 108.800 0.036 0.000 2.278 52 G HA2 0.231 4.192 3.960 0.001 0.000 0.265 52 G HA3 0.231 4.192 3.960 0.001 0.000 0.265 52 G C -1.551 173.408 174.900 0.098 0.000 1.329 52 G CA -1.075 44.116 45.100 0.151 0.000 1.017 52 G HN 0.128 nan 8.290 nan 0.000 0.472 53 F N 0.705 120.657 119.950 0.002 0.000 2.492 53 F HA 0.837 5.364 4.527 0.000 0.000 0.327 53 F C 0.871 176.673 175.800 0.004 0.000 1.079 53 F CA -0.542 57.460 58.000 0.004 0.000 0.967 53 F CB 1.937 40.940 39.000 0.005 0.000 1.169 53 F HN 0.638 nan 8.300 nan 0.000 0.472 54 I N -0.923 119.720 120.570 0.123 0.000 2.934 54 I HA 0.614 4.785 4.170 0.001 0.000 0.306 54 I C -1.440 174.726 176.117 0.081 0.000 1.110 54 I CA -1.214 60.131 61.300 0.075 0.000 1.019 54 I CB 2.399 40.410 38.000 0.017 0.000 1.227 54 I HN 0.383 nan 8.210 nan 0.000 0.434 55 K N 3.235 123.672 120.400 0.061 0.000 2.172 55 K HA 0.670 4.991 4.320 0.001 0.000 0.276 55 K C -0.608 176.008 176.600 0.026 0.000 1.013 55 K CA -0.699 55.621 56.287 0.056 0.000 0.913 55 K CB 1.970 34.502 32.500 0.053 0.000 1.055 55 K HN 0.583 nan 8.250 nan 0.000 0.461 56 V N -0.723 119.209 119.914 0.029 0.000 3.130 56 V HA 0.580 4.700 4.120 0.001 0.000 0.310 56 V C -0.902 175.191 176.094 -0.002 0.000 1.158 56 V CA -1.375 60.926 62.300 0.002 0.000 1.029 56 V CB 1.926 33.758 31.823 0.015 0.000 1.057 56 V HN 0.683 nan 8.190 nan 0.000 0.436 57 R N 1.481 121.940 120.500 -0.068 0.000 2.346 57 R HA 0.517 4.858 4.340 0.001 0.000 0.311 57 R C -0.735 175.558 176.300 -0.012 0.000 0.983 57 R CA -0.492 55.543 56.100 -0.108 0.000 0.880 57 R CB 1.882 31.823 30.300 -0.598 0.000 1.100 57 R HN 0.889 nan 8.270 nan 0.000 0.453 58 Q N 3.411 123.222 119.800 0.019 0.000 2.340 58 Q HA 0.212 4.553 4.340 0.001 0.000 0.259 58 Q C -1.462 174.497 176.000 -0.069 0.000 0.964 58 Q CA -0.486 55.337 55.803 0.033 0.000 0.900 58 Q CB 0.753 29.524 28.738 0.055 0.000 1.228 58 Q HN 0.526 nan 8.270 nan 0.000 0.449 59 Y N 2.358 122.727 120.300 0.116 0.000 2.331 59 Y HA 0.314 4.865 4.550 0.001 0.000 0.338 59 Y C -0.144 175.799 175.900 0.072 0.000 0.992 59 Y CA -0.728 57.439 58.100 0.112 0.000 1.121 59 Y CB 1.429 39.940 38.460 0.085 0.000 1.184 59 Y HN 0.563 nan 8.280 nan 0.000 0.469 60 D N 2.781 123.293 120.400 0.186 0.000 2.217 60 D HA 0.165 4.806 4.640 0.001 0.000 0.248 60 D C -0.335 176.031 176.300 0.110 0.000 1.008 60 D CA -0.258 53.813 54.000 0.118 0.000 0.914 60 D CB 1.236 42.080 40.800 0.074 0.000 1.182 60 D HN 0.480 nan 8.370 nan 0.000 0.451 61 Q N 0.269 120.116 119.800 0.078 0.000 2.452 61 Q HA -0.166 4.175 4.340 0.001 0.000 0.318 61 Q C -0.554 175.483 176.000 0.061 0.000 1.386 61 Q CA 0.643 56.482 55.803 0.060 0.000 0.872 61 Q CB -1.262 27.507 28.738 0.051 0.000 1.151 61 Q HN 0.420 nan 8.270 nan 0.000 0.417 62 I N 1.396 122.004 120.570 0.062 0.000 2.331 62 I HA 0.274 4.445 4.170 0.001 0.000 0.292 62 I C -1.868 174.264 176.117 0.025 0.000 0.998 62 I CA -2.439 58.886 61.300 0.041 0.000 1.267 62 I CB 0.927 38.948 38.000 0.034 0.000 1.386 62 I HN -0.118 nan 8.210 nan 0.000 0.476 63 P HA 0.362 nan 4.420 nan 0.000 0.276 63 P C -0.602 176.701 177.300 0.005 0.000 1.243 63 P CA 0.087 63.194 63.100 0.011 0.000 0.768 63 P CB 0.603 32.308 31.700 0.008 0.000 0.856 64 I N 1.768 122.344 120.570 0.010 0.000 2.582 64 I HA 0.329 4.500 4.170 0.001 0.000 0.292 64 I C 0.176 176.304 176.117 0.018 0.000 1.066 64 I CA -0.839 60.466 61.300 0.008 0.000 1.053 64 I CB 2.684 40.688 38.000 0.007 0.000 1.241 64 I HN 0.250 nan 8.210 nan 0.000 0.421 65 E N 6.655 126.865 120.200 0.017 0.000 2.109 65 E HA 0.521 4.872 4.350 0.001 0.000 0.278 65 E C -1.306 175.317 176.600 0.038 0.000 0.954 65 E CA -0.544 55.874 56.400 0.029 0.000 0.779 65 E CB 1.215 30.924 29.700 0.016 0.000 1.093 65 E HN 0.468 nan 8.360 nan 0.000 0.401 66 I N 4.797 125.405 120.570 0.064 0.000 2.354 66 I HA 0.147 4.318 4.170 0.001 0.000 0.286 66 I C 0.140 176.310 176.117 0.088 0.000 1.007 66 I CA -0.767 60.566 61.300 0.055 0.000 1.167 66 I CB 1.383 39.405 38.000 0.037 0.000 1.320 66 I HN 0.762 nan 8.210 nan 0.000 0.458 67 C N 6.059 125.399 119.300 0.067 0.000 3.886 67 C HA -0.201 4.260 4.460 0.001 0.000 0.295 67 C C 1.590 176.681 174.990 0.169 0.000 1.411 67 C CA 0.849 59.919 59.018 0.086 0.000 2.059 67 C CB -2.307 25.468 27.740 0.058 0.000 1.329 67 C HN 1.316 nan 8.230 nan 0.000 0.670 68 G N -0.460 108.411 108.800 0.117 0.000 2.195 68 G HA2 -0.195 3.766 3.960 0.001 0.000 0.246 68 G HA3 -0.195 3.766 3.960 0.001 0.000 0.246 68 G C -0.089 174.791 174.900 -0.033 0.000 0.984 68 G CA 0.502 45.635 45.100 0.055 0.000 0.633 68 G HN 0.971 nan 8.290 nan 0.000 0.525 69 H N 1.088 120.159 119.070 0.002 0.000 2.459 69 H HA 0.607 5.163 4.556 0.001 0.000 0.332 69 H C 0.484 175.813 175.328 0.002 0.000 1.094 69 H CA 0.121 56.170 56.048 0.002 0.000 1.224 69 H CB 1.487 31.250 29.762 0.003 0.000 1.449 69 H HN 0.538 nan 8.280 nan 0.000 0.484 70 K N 1.771 122.210 120.400 0.065 0.000 2.276 70 K HA 0.645 4.966 4.320 0.001 0.000 0.283 70 K C -0.355 176.277 176.600 0.053 0.000 1.044 70 K CA -0.238 56.073 56.287 0.041 0.000 0.944 70 K CB 0.857 33.364 32.500 0.011 0.000 1.012 70 K HN 0.739 nan 8.250 nan 0.000 0.472 71 A N 1.688 124.533 122.820 0.042 0.000 2.423 71 A HA 0.911 5.232 4.320 0.001 0.000 0.304 71 A C -0.801 176.799 177.584 0.027 0.000 1.104 71 A CA -0.742 51.316 52.037 0.035 0.000 0.757 71 A CB 0.960 19.980 19.000 0.034 0.000 1.313 71 A HN 0.751 nan 8.150 nan 0.000 0.423 72 I N 1.273 121.858 120.570 0.027 0.000 2.497 72 I HA 0.624 4.795 4.170 0.001 0.000 0.284 72 I C 0.378 176.513 176.117 0.030 0.000 1.060 72 I CA -0.154 61.163 61.300 0.027 0.000 1.071 72 I CB 1.867 39.882 38.000 0.025 0.000 1.216 72 I HN 0.960 nan 8.210 nan 0.000 0.442 73 G N 3.441 112.262 108.800 0.036 0.000 2.500 73 G HA2 0.339 4.300 3.960 0.001 0.000 0.299 73 G HA3 0.339 4.300 3.960 0.001 0.000 0.299 73 G C -1.237 173.695 174.900 0.054 0.000 1.242 73 G CA -0.393 44.731 45.100 0.040 0.000 0.859 73 G HN 0.277 nan 8.290 nan 0.000 0.481 74 T N 0.517 115.104 114.554 0.054 0.000 2.832 74 T HA 0.534 4.884 4.350 0.001 0.000 0.296 74 T C -0.356 174.387 174.700 0.073 0.000 0.968 74 T CA -0.005 62.138 62.100 0.072 0.000 1.107 74 T CB 1.374 70.278 68.868 0.060 0.000 0.916 74 T HN 0.536 nan 8.240 nan 0.000 0.517 75 V N 5.172 125.151 119.914 0.109 0.000 2.483 75 V HA 0.405 4.526 4.120 0.001 0.000 0.297 75 V C -0.220 175.963 176.094 0.149 0.000 1.027 75 V CA -0.892 61.467 62.300 0.098 0.000 0.855 75 V CB 1.533 33.397 31.823 0.069 0.000 0.995 75 V HN 0.728 nan 8.190 nan 0.000 0.424 76 L N 5.179 126.460 121.223 0.096 0.000 2.289 76 L HA 0.664 5.004 4.340 0.001 0.000 0.285 76 L C -0.534 176.379 176.870 0.073 0.000 1.049 76 L CA -0.712 54.184 54.840 0.093 0.000 0.804 76 L CB 1.668 43.757 42.059 0.049 0.000 1.195 76 L HN 0.331 nan 8.230 nan 0.000 0.428 77 V N 2.175 122.141 119.914 0.086 0.000 2.448 77 V HA 0.940 5.061 4.120 0.001 0.000 0.295 77 V C 0.383 176.469 176.094 -0.014 0.000 1.025 77 V CA -0.200 62.119 62.300 0.032 0.000 0.859 77 V CB 1.302 33.156 31.823 0.052 0.000 0.988 77 V HN 1.027 nan 8.190 nan 0.000 0.431 78 G N 5.249 114.033 108.800 -0.026 0.000 2.321 78 G HA2 0.386 4.346 3.960 0.001 0.000 0.296 78 G HA3 0.386 4.346 3.960 0.001 0.000 0.296 78 G C -3.133 171.750 174.900 -0.028 0.000 1.287 78 G CA -0.487 44.593 45.100 -0.033 0.000 0.846 78 G HN 0.386 nan 8.290 nan 0.000 0.508 79 P HA 0.191 nan 4.420 nan 0.000 0.228 79 P C 0.405 177.693 177.300 -0.021 0.000 1.748 79 P CA 0.218 63.306 63.100 -0.020 0.000 0.909 79 P CB -0.215 31.477 31.700 -0.014 0.000 1.882 80 T N 2.232 116.771 114.554 -0.024 0.000 2.919 80 T HA 0.152 4.503 4.350 0.001 0.000 0.302 80 T C -0.897 173.790 174.700 -0.023 0.000 1.031 80 T CA -1.483 60.601 62.100 -0.026 0.000 1.127 80 T CB 0.380 69.231 68.868 -0.027 0.000 0.952 80 T HN 0.087 nan 8.240 nan 0.000 0.540 81 P HA 0.061 nan 4.420 nan 0.000 0.220 81 P C 0.297 177.585 177.300 -0.019 0.000 1.148 81 P CA 0.607 63.695 63.100 -0.019 0.000 0.803 81 P CB 0.192 31.881 31.700 -0.020 0.000 0.782 82 V N -0.564 119.338 119.914 -0.020 0.000 3.147 82 V HA 0.346 4.467 4.120 0.001 0.000 0.306 82 V C -1.352 174.730 176.094 -0.020 0.000 1.209 82 V CA -1.164 61.124 62.300 -0.019 0.000 1.023 82 V CB 2.148 33.960 31.823 -0.017 0.000 1.059 82 V HN -0.194 nan 8.190 nan 0.000 0.435 83 N N 4.854 123.543 118.700 -0.019 0.000 2.440 83 N HA 0.282 5.023 4.740 0.001 0.000 0.265 83 N C -0.322 175.177 175.510 -0.018 0.000 1.239 83 N CA 0.508 53.547 53.050 -0.019 0.000 0.909 83 N CB 0.315 38.791 38.487 -0.018 0.000 1.066 83 N HN 0.753 nan 8.380 nan 0.000 0.474 84 I N -0.697 119.862 120.570 -0.018 0.000 2.509 84 I HA 0.482 4.653 4.170 0.001 0.000 0.293 84 I C -0.590 175.518 176.117 -0.014 0.000 1.020 84 I CA -0.997 60.292 61.300 -0.018 0.000 1.088 84 I CB 1.627 39.614 38.000 -0.022 0.000 1.267 84 I HN 0.043 nan 8.210 nan 0.000 0.430 85 I N 5.398 125.960 120.570 -0.014 0.000 2.304 85 I HA 0.451 4.621 4.170 0.001 0.000 0.291 85 I C 0.936 177.046 176.117 -0.013 0.000 1.018 85 I CA 0.147 61.440 61.300 -0.011 0.000 1.260 85 I CB 0.544 38.538 38.000 -0.010 0.000 1.390 85 I HN 0.889 nan 8.210 nan 0.000 0.475 86 G N 5.765 114.560 108.800 -0.009 0.000 2.557 86 G HA2 0.381 4.342 3.960 0.001 0.000 0.302 86 G HA3 0.381 4.342 3.960 0.001 0.000 0.302 86 G C 0.852 175.747 174.900 -0.007 0.000 1.311 86 G CA -0.544 44.549 45.100 -0.010 0.000 1.030 86 G HN 0.562 nan 8.290 nan 0.000 0.509 87 R N 0.138 120.633 120.500 -0.007 0.000 2.152 87 R HA -0.127 4.213 4.340 0.001 0.000 0.232 87 R C 2.360 178.661 176.300 0.001 0.000 1.117 87 R CA 1.380 57.477 56.100 -0.004 0.000 0.981 87 R CB -0.139 30.159 30.300 -0.004 0.000 0.870 87 R HN 0.700 nan 8.270 nan 0.000 0.451 88 N N 1.104 119.807 118.700 0.004 0.000 2.223 88 N HA -0.183 4.558 4.740 0.001 0.000 0.185 88 N C 1.512 177.029 175.510 0.011 0.000 1.016 88 N CA 1.406 54.462 53.050 0.010 0.000 0.863 88 N CB -0.185 38.311 38.487 0.014 0.000 0.983 88 N HN 0.295 nan 8.380 nan 0.000 0.429 89 L N -0.278 120.950 121.223 0.009 0.000 2.470 89 L HA 0.234 4.574 4.340 0.001 0.000 0.219 89 L C 2.392 179.265 176.870 0.004 0.000 1.071 89 L CA -0.031 54.816 54.840 0.011 0.000 0.850 89 L CB -0.099 41.967 42.059 0.012 0.000 1.040 89 L HN -0.024 nan 8.230 nan 0.000 0.475 90 L N 0.313 121.534 121.223 -0.004 0.000 2.083 90 L HA -0.195 4.146 4.340 0.001 0.000 0.209 90 L C 2.841 179.704 176.870 -0.012 0.000 1.083 90 L CA 2.040 56.871 54.840 -0.014 0.000 0.752 90 L CB -0.940 41.108 42.059 -0.017 0.000 0.899 90 L HN 0.445 nan 8.230 nan 0.000 0.433 91 T N -3.367 111.185 114.554 -0.003 0.000 2.788 91 T HA -0.235 4.116 4.350 0.001 0.000 0.268 91 T C 1.769 176.473 174.700 0.007 0.000 1.044 91 T CA 1.073 63.174 62.100 0.001 0.000 1.139 91 T CB -0.309 68.562 68.868 0.004 0.000 0.867 91 T HN 0.381 nan 8.240 nan 0.000 0.454 92 Q N 1.011 120.818 119.800 0.013 0.000 2.124 92 Q HA 0.043 4.384 4.340 0.001 0.000 0.202 92 Q C 2.435 178.456 176.000 0.035 0.000 0.977 92 Q CA 1.556 57.373 55.803 0.024 0.000 0.850 92 Q CB -0.451 28.304 28.738 0.027 0.000 0.901 92 Q HN 0.854 nan 8.270 nan 0.000 0.429 93 I N -3.596 116.989 120.570 0.025 0.000 3.735 93 I HA 0.303 4.474 4.170 0.001 0.000 0.310 93 I C 0.804 176.907 176.117 -0.024 0.000 1.270 93 I CA 0.663 61.981 61.300 0.030 0.000 1.207 93 I CB -0.134 37.859 38.000 -0.011 0.000 1.013 93 I HN 0.191 nan 8.210 nan 0.000 0.452 94 G N 1.248 110.041 108.800 -0.011 0.000 2.137 94 G HA2 -0.293 3.667 3.960 0.001 0.000 0.237 94 G HA3 -0.293 3.667 3.960 0.001 0.000 0.237 94 G C 0.209 175.084 174.900 -0.041 0.000 1.002 94 G CA 0.021 45.113 45.100 -0.014 0.000 0.702 94 G HN 0.587 nan 8.290 nan 0.000 0.515 95 C N 2.299 121.569 119.300 -0.050 0.000 2.514 95 C HA 0.807 5.268 4.460 0.001 0.000 0.392 95 C C 1.157 176.131 174.990 -0.028 0.000 1.294 95 C CA 0.782 59.767 59.018 -0.055 0.000 1.957 95 C CB -0.432 27.272 27.740 -0.061 0.000 2.541 95 C HN 1.040 nan 8.230 nan 0.000 0.569 96 T N 4.585 119.126 114.554 -0.021 0.000 2.916 96 T HA 0.636 4.987 4.350 0.001 0.000 0.292 96 T C -0.772 173.933 174.700 0.008 0.000 1.064 96 T CA -0.813 61.284 62.100 -0.005 0.000 1.011 96 T CB 1.028 69.893 68.868 -0.005 0.000 1.152 96 T HN 0.600 nan 8.240 nan 0.000 0.510 97 L N 1.997 123.238 121.223 0.031 0.000 2.325 97 L HA 0.563 4.904 4.340 0.001 0.000 0.279 97 L C 0.117 177.044 176.870 0.096 0.000 1.054 97 L CA -0.828 54.055 54.840 0.071 0.000 0.804 97 L CB 0.919 43.039 42.059 0.101 0.000 1.200 97 L HN 0.677 nan 8.230 nan 0.000 0.436 98 N N 3.335 122.114 118.700 0.132 0.000 2.336 98 N HA 0.605 5.345 4.740 0.001 0.000 0.290 98 N C -1.268 174.379 175.510 0.228 0.000 1.058 98 N CA -0.327 52.776 53.050 0.088 0.000 0.865 98 N CB 2.735 41.238 38.487 0.026 0.000 1.581 98 N HN 0.396 nan 8.380 nan 0.000 0.480 99 F N 0.000 119.939 119.950 -0.019 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.990 58.000 -0.017 0.000 1.383 99 F CB 0.000 38.984 39.000 -0.026 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574