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 3el5_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK AIGTVLVGPT PTNVIGRNLL 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 0.000 177.300 177.300 -0.001 0.000 1.155 1 P CA 0.000 63.106 63.100 0.011 0.000 0.800 1 P CB 0.000 31.709 31.700 0.015 0.000 0.726 2 Q N 0.789 120.597 119.800 0.014 0.000 2.322 2 Q HA 0.698 5.049 4.340 0.020 0.000 0.265 2 Q C -1.179 174.837 176.000 0.027 0.000 0.985 2 Q CA -0.662 55.152 55.803 0.019 0.000 0.849 2 Q CB 1.106 29.862 28.738 0.030 0.000 1.274 2 Q HN 0.401 nan 8.270 nan 0.000 0.449 3 I N 3.733 124.316 120.570 0.021 0.000 2.418 3 I HA 0.304 4.486 4.170 0.020 0.000 0.287 3 I C 0.351 176.487 176.117 0.031 0.000 1.008 3 I CA -0.798 60.518 61.300 0.028 0.000 1.104 3 I CB 1.976 39.981 38.000 0.008 0.000 1.264 3 I HN 0.715 nan 8.210 nan 0.000 0.438 4 T N 3.346 117.944 114.554 0.073 0.000 2.788 4 T HA 0.504 4.866 4.350 0.020 0.000 0.280 4 T C 0.418 175.113 174.700 -0.008 0.000 0.984 4 T CA -0.585 61.557 62.100 0.069 0.000 0.972 4 T CB 1.274 70.330 68.868 0.313 0.000 1.039 4 T HN 0.487 nan 8.240 nan 0.000 0.530 5 L N -0.374 120.733 121.223 -0.192 0.000 3.066 5 L HA 0.280 4.632 4.340 0.020 0.000 0.265 5 L C 1.387 178.114 176.870 -0.239 0.000 1.232 5 L CA -0.547 54.163 54.840 -0.218 0.000 1.031 5 L CB -0.010 41.882 42.059 -0.279 0.000 1.379 5 L HN 0.700 nan 8.230 nan 0.000 0.563 6 W N 2.344 123.636 121.300 -0.013 0.000 2.595 6 W HA -0.005 4.668 4.660 0.021 0.000 0.257 6 W C 0.978 177.489 176.519 -0.013 0.000 1.267 6 W CA 0.549 57.886 57.345 -0.013 0.000 1.300 6 W CB 0.121 29.575 29.460 -0.010 0.000 1.120 6 W HN 0.266 nan 8.180 nan 0.000 0.618 7 K N -0.595 119.893 120.400 0.147 0.000 2.480 7 K HA 0.534 4.866 4.320 0.020 0.000 0.258 7 K C -0.215 176.404 176.600 0.032 0.000 0.990 7 K CA -1.039 55.298 56.287 0.084 0.000 0.857 7 K CB 1.326 33.879 32.500 0.087 0.000 1.384 7 K HN -0.305 nan 8.250 nan 0.000 0.446 8 R N 1.454 121.963 120.500 0.015 0.000 2.538 8 R HA 0.057 4.409 4.340 0.020 0.000 0.282 8 R C -1.863 174.437 176.300 -0.000 0.000 1.009 8 R CA -1.108 54.990 56.100 -0.003 0.000 1.063 8 R CB -0.008 30.290 30.300 -0.005 0.000 0.945 8 R HN 0.466 nan 8.270 nan 0.000 0.414 9 P HA 0.033 nan 4.420 nan 0.000 0.237 9 P C -0.702 176.593 177.300 -0.009 0.000 1.788 9 P CA 0.262 63.357 63.100 -0.009 0.000 1.061 9 P CB 0.087 31.773 31.700 -0.022 0.000 1.967 10 L N 2.714 123.936 121.223 -0.002 0.000 2.326 10 L HA 0.481 4.833 4.340 0.020 0.000 0.278 10 L C 0.878 177.748 176.870 -0.001 0.000 1.092 10 L CA -0.732 54.106 54.840 -0.003 0.000 0.810 10 L CB 1.481 43.539 42.059 -0.001 0.000 1.153 10 L HN 0.105 nan 8.230 nan 0.000 0.439 11 V N -0.781 119.131 119.914 -0.003 0.000 3.130 11 V HA 0.595 4.726 4.120 0.020 0.000 0.310 11 V C -0.226 175.869 176.094 0.001 0.000 1.158 11 V CA -0.649 61.652 62.300 0.001 0.000 1.029 11 V CB 1.919 33.741 31.823 -0.001 0.000 1.057 11 V HN 0.636 nan 8.190 nan 0.000 0.436 12 T N 4.196 118.753 114.554 0.006 0.000 2.845 12 T HA 0.729 5.091 4.350 0.020 0.000 0.288 12 T C -0.044 174.659 174.700 0.006 0.000 0.980 12 T CA 0.018 62.120 62.100 0.004 0.000 1.071 12 T CB 0.717 69.589 68.868 0.006 0.000 0.941 12 T HN 0.984 nan 8.240 nan 0.000 0.487 13 I N -0.020 120.550 120.570 0.001 0.000 2.892 13 I HA 0.900 5.082 4.170 0.020 0.000 0.306 13 I C -0.745 175.369 176.117 -0.004 0.000 1.078 13 I CA -1.643 59.657 61.300 0.001 0.000 1.032 13 I CB 2.278 40.276 38.000 -0.004 0.000 1.229 13 I HN 0.364 nan 8.210 nan 0.000 0.435 14 R N 4.626 125.124 120.500 -0.003 0.000 2.393 14 R HA 0.780 5.132 4.340 0.020 0.000 0.315 14 R C -1.825 174.467 176.300 -0.014 0.000 0.952 14 R CA -0.520 55.575 56.100 -0.008 0.000 0.842 14 R CB 1.335 31.633 30.300 -0.003 0.000 1.163 14 R HN 0.907 nan 8.270 nan 0.000 0.450 15 I N 3.397 123.953 120.570 -0.024 0.000 2.644 15 I HA 0.451 4.633 4.170 0.020 0.000 0.291 15 I C 0.199 176.290 176.117 -0.044 0.000 1.180 15 I CA 0.067 61.345 61.300 -0.036 0.000 1.040 15 I CB 2.043 40.014 38.000 -0.049 0.000 1.255 15 I HN 0.876 nan 8.210 nan 0.000 0.422 16 G N 4.529 113.303 108.800 -0.044 0.000 2.203 16 G HA2 -0.159 3.813 3.960 0.020 0.000 0.263 16 G HA3 -0.159 3.813 3.960 0.020 0.000 0.263 16 G C 1.068 175.951 174.900 -0.028 0.000 1.012 16 G CA 0.554 45.628 45.100 -0.043 0.000 0.749 16 G HN 2.117 nan 8.290 nan 0.000 0.512 17 G N -1.652 107.136 108.800 -0.021 0.000 2.179 17 G HA2 -0.231 3.741 3.960 0.020 0.000 0.260 17 G HA3 -0.231 3.741 3.960 0.020 0.000 0.260 17 G C 0.227 175.118 174.900 -0.015 0.000 0.977 17 G CA 1.461 46.552 45.100 -0.015 0.000 0.641 17 G HN 1.589 nan 8.290 nan 0.000 0.533 18 Q N -0.126 119.662 119.800 -0.021 0.000 2.309 18 Q HA 0.717 5.069 4.340 0.020 0.000 0.264 18 Q C -0.086 175.904 176.000 -0.018 0.000 1.008 18 Q CA -1.000 54.791 55.803 -0.019 0.000 0.853 18 Q CB 1.082 29.805 28.738 -0.025 0.000 1.314 18 Q HN 0.321 nan 8.270 nan 0.000 0.448 19 L N 3.215 124.429 121.223 -0.014 0.000 2.326 19 L HA 0.506 4.858 4.340 0.020 0.000 0.278 19 L C -0.195 176.666 176.870 -0.014 0.000 1.092 19 L CA -0.157 54.676 54.840 -0.011 0.000 0.810 19 L CB 1.006 43.060 42.059 -0.007 0.000 1.153 19 L HN 0.614 nan 8.230 nan 0.000 0.439 20 K N 1.906 122.297 120.400 -0.014 0.000 2.509 20 K HA 0.418 4.750 4.320 0.020 0.000 0.266 20 K C -1.326 175.266 176.600 -0.012 0.000 0.987 20 K CA -0.878 55.399 56.287 -0.016 0.000 0.868 20 K CB 2.797 35.283 32.500 -0.023 0.000 1.421 20 K HN 0.458 nan 8.250 nan 0.000 0.444 21 E N 0.786 120.979 120.200 -0.012 0.000 2.179 21 E HA 0.633 4.995 4.350 0.020 0.000 0.275 21 E C -1.648 174.945 176.600 -0.013 0.000 0.945 21 E CA -0.643 55.751 56.400 -0.010 0.000 0.792 21 E CB 1.597 31.293 29.700 -0.008 0.000 1.125 21 E HN 0.630 nan 8.360 nan 0.000 0.397 22 A N 3.599 126.412 122.820 -0.012 0.000 2.566 22 A HA 0.561 4.893 4.320 0.020 0.000 0.292 22 A C -1.826 175.749 177.584 -0.014 0.000 1.112 22 A CA -0.776 51.252 52.037 -0.015 0.000 0.707 22 A CB 1.368 20.359 19.000 -0.016 0.000 1.302 22 A HN 0.551 nan 8.150 nan 0.000 0.409 23 L N 1.215 122.428 121.223 -0.018 0.000 2.282 23 L HA 0.545 4.896 4.340 0.020 0.000 0.288 23 L C -0.781 176.076 176.870 -0.022 0.000 1.033 23 L CA -0.279 54.549 54.840 -0.019 0.000 0.807 23 L CB 0.759 42.805 42.059 -0.022 0.000 1.209 23 L HN 0.581 nan 8.230 nan 0.000 0.423 24 L N 5.032 126.241 121.223 -0.023 0.000 2.456 24 L HA 0.235 4.587 4.340 0.020 0.000 0.277 24 L C -0.426 176.427 176.870 -0.029 0.000 1.124 24 L CA 0.048 54.872 54.840 -0.026 0.000 0.880 24 L CB 0.126 42.168 42.059 -0.029 0.000 1.192 24 L HN 0.601 nan 8.230 nan 0.000 0.463 25 D N 1.959 122.342 120.400 -0.028 0.000 2.454 25 D HA 0.107 4.759 4.640 0.020 0.000 0.247 25 D C 1.204 177.487 176.300 -0.029 0.000 1.129 25 D CA -0.420 53.561 54.000 -0.031 0.000 0.877 25 D CB 1.421 42.202 40.800 -0.032 0.000 1.082 25 D HN 0.561 nan 8.370 nan 0.000 0.537 26 T N -0.201 114.335 114.554 -0.030 0.000 3.007 26 T HA 0.002 4.364 4.350 0.020 0.000 0.270 26 T C 1.746 176.431 174.700 -0.025 0.000 1.107 26 T CA 0.762 62.847 62.100 -0.024 0.000 1.118 26 T CB 0.030 68.885 68.868 -0.022 0.000 0.889 26 T HN 0.302 nan 8.240 nan 0.000 0.506 27 G N 0.773 109.554 108.800 -0.032 0.000 2.712 27 G HA2 0.469 4.441 3.960 0.020 0.000 0.212 27 G HA3 0.469 4.441 3.960 0.020 0.000 0.212 27 G C 0.510 175.389 174.900 -0.035 0.000 1.142 27 G CA 0.072 45.151 45.100 -0.035 0.000 0.789 27 G HN 0.828 nan 8.290 nan 0.000 0.535 28 A N 0.453 123.253 122.820 -0.033 0.000 2.290 28 A HA 0.536 4.867 4.320 0.020 0.000 0.310 28 A C 0.641 178.210 177.584 -0.025 0.000 1.202 28 A CA -0.464 51.553 52.037 -0.034 0.000 0.837 28 A CB 0.852 19.831 19.000 -0.034 0.000 1.139 28 A HN 0.050 nan 8.150 nan 0.000 0.509 29 D N 0.790 121.176 120.400 -0.024 0.000 2.194 29 D HA -0.019 4.632 4.640 0.020 0.000 0.204 29 D C -0.005 176.291 176.300 -0.007 0.000 0.964 29 D CA 1.353 55.346 54.000 -0.013 0.000 0.846 29 D CB 0.230 41.024 40.800 -0.009 0.000 0.962 29 D HN 0.624 nan 8.370 nan 0.000 0.490 30 D N -0.261 120.132 120.400 -0.011 0.000 2.392 30 D HA 0.266 4.918 4.640 0.020 0.000 0.246 30 D C -0.274 176.022 176.300 -0.006 0.000 1.013 30 D CA -0.295 53.704 54.000 -0.002 0.000 0.993 30 D CB 1.536 42.337 40.800 0.002 0.000 1.219 30 D HN -0.265 nan 8.370 nan 0.000 0.538 31 T N 0.580 115.135 114.554 0.002 0.000 2.767 31 T HA 0.449 4.811 4.350 0.020 0.000 0.284 31 T C -0.231 174.467 174.700 -0.002 0.000 0.973 31 T CA -0.507 61.591 62.100 -0.003 0.000 0.996 31 T CB 0.913 69.783 68.868 0.002 0.000 0.927 31 T HN 0.055 nan 8.240 nan 0.000 0.456 32 V N 5.468 125.375 119.914 -0.013 0.000 2.483 32 V HA 0.525 4.657 4.120 0.020 0.000 0.297 32 V C -0.391 175.689 176.094 -0.024 0.000 1.027 32 V CA -0.892 61.399 62.300 -0.016 0.000 0.855 32 V CB 1.506 33.315 31.823 -0.023 0.000 0.995 32 V HN 0.727 nan 8.190 nan 0.000 0.424 33 L N 2.767 123.973 121.223 -0.028 0.000 2.330 33 L HA 0.607 4.959 4.340 0.020 0.000 0.271 33 L C 0.422 177.266 176.870 -0.043 0.000 1.013 33 L CA -0.821 53.997 54.840 -0.038 0.000 0.816 33 L CB 2.092 44.121 42.059 -0.049 0.000 1.287 33 L HN 0.599 nan 8.230 nan 0.000 0.435 34 E N 0.837 121.012 120.200 -0.042 0.000 2.438 34 E HA 0.014 4.375 4.350 0.020 0.000 0.261 34 E C -0.536 176.032 176.600 -0.054 0.000 1.103 34 E CA -0.149 56.225 56.400 -0.042 0.000 0.959 34 E CB 0.396 30.075 29.700 -0.035 0.000 0.958 34 E HN 0.424 nan 8.360 nan 0.000 0.447 35 E N 1.976 122.143 120.200 -0.055 0.000 2.608 35 E HA -0.034 4.328 4.350 0.020 0.000 0.259 35 E C 0.053 176.616 176.600 -0.062 0.000 0.951 35 E CA 0.728 57.088 56.400 -0.066 0.000 0.945 35 E CB 0.054 29.720 29.700 -0.058 0.000 0.916 35 E HN 0.320 nan 8.360 nan 0.000 0.477 36 M N 0.721 120.275 119.600 -0.076 0.000 2.833 36 M HA 0.415 4.907 4.480 0.020 0.000 0.270 36 M C -1.532 174.721 176.300 -0.080 0.000 1.209 36 M CA -1.140 54.116 55.300 -0.073 0.000 0.826 36 M CB 1.612 34.159 32.600 -0.087 0.000 1.657 36 M HN -0.009 nan 8.290 nan 0.000 0.492 37 N N 1.302 119.965 118.700 -0.063 0.000 2.456 37 N HA 0.775 5.526 4.740 0.020 0.000 0.288 37 N C -1.625 173.814 175.510 -0.119 0.000 1.059 37 N CA -0.209 52.818 53.050 -0.038 0.000 0.946 37 N CB 1.921 40.412 38.487 0.005 0.000 1.150 37 N HN 0.591 nan 8.380 nan 0.000 0.479 38 L N 2.290 123.411 121.223 -0.170 0.000 2.445 38 L HA 0.451 4.802 4.340 0.020 0.000 0.262 38 L C -2.336 174.497 176.870 -0.062 0.000 0.974 38 L CA -1.819 52.829 54.840 -0.320 0.000 0.822 38 L CB 2.713 44.203 42.059 -0.948 0.000 1.339 38 L HN 0.231 nan 8.230 nan 0.000 0.409 39 P HA 0.360 nan 4.420 nan 0.000 0.268 39 P C -0.014 177.414 177.300 0.213 0.000 1.205 39 P CA 0.400 63.559 63.100 0.098 0.000 0.771 39 P CB 0.751 32.480 31.700 0.048 0.000 0.858 40 G N -0.198 108.736 108.800 0.222 0.000 2.592 40 G HA2 0.293 4.265 3.960 0.020 0.000 0.684 40 G HA3 0.293 4.265 3.960 0.020 0.000 0.684 40 G C -0.625 174.423 174.900 0.245 0.000 1.291 40 G CA -0.520 44.715 45.100 0.226 0.000 0.891 40 G HN 0.626 nan 8.290 nan 0.000 0.544 41 R N -0.412 120.149 120.500 0.101 0.000 2.457 41 R HA 0.781 5.133 4.340 0.020 0.000 0.284 41 R C 0.430 176.638 176.300 -0.153 0.000 1.024 41 R CA 0.355 56.418 56.100 -0.061 0.000 1.025 41 R CB 0.749 30.979 30.300 -0.116 0.000 1.063 41 R HN 1.789 nan 8.270 nan 0.000 0.493 42 W N -1.121 119.939 121.300 -0.401 0.000 2.820 42 W HA 0.806 5.470 4.660 0.007 0.000 0.350 42 W C -0.544 175.803 176.519 -0.286 0.000 1.116 42 W CA -0.804 56.185 57.345 -0.593 0.000 1.146 42 W CB 0.840 29.642 29.460 -1.097 0.000 1.433 42 W HN 0.857 nan 8.180 nan 0.000 0.561 43 K N 1.725 122.198 120.400 0.121 0.000 2.259 43 K HA 0.651 4.982 4.320 0.020 0.000 0.252 43 K C -3.080 173.700 176.600 0.300 0.000 0.936 43 K CA -1.784 54.548 56.287 0.074 0.000 0.810 43 K CB 1.009 33.519 32.500 0.017 0.000 1.143 43 K HN 0.295 nan 8.250 nan 0.000 0.427 44 P HA 0.294 nan 4.420 nan 0.000 0.271 44 P C -0.835 176.560 177.300 0.157 0.000 1.220 44 P CA -0.112 63.169 63.100 0.302 0.000 0.768 44 P CB 0.749 32.585 31.700 0.227 0.000 0.848 45 K N 2.645 123.125 120.400 0.133 0.000 2.522 45 K HA 0.661 4.993 4.320 0.020 0.000 0.275 45 K C -1.462 175.198 176.600 0.099 0.000 1.006 45 K CA -0.786 55.560 56.287 0.099 0.000 0.890 45 K CB 1.549 34.103 32.500 0.089 0.000 1.475 45 K HN 0.324 nan 8.250 nan 0.000 0.441 46 M N 3.466 123.138 119.600 0.119 0.000 2.457 46 M HA 0.509 5.001 4.480 0.020 0.000 0.300 46 M C -0.751 175.689 176.300 0.235 0.000 1.141 46 M CA -0.936 54.471 55.300 0.178 0.000 0.901 46 M CB 2.001 34.717 32.600 0.194 0.000 1.687 46 M HN 0.574 nan 8.290 nan 0.000 0.449 47 I N -1.081 119.605 120.570 0.192 0.000 2.865 47 I HA 1.060 5.242 4.170 0.020 0.000 0.302 47 I C -0.601 175.332 176.117 -0.308 0.000 1.140 47 I CA -0.757 60.560 61.300 0.029 0.000 1.021 47 I CB 2.380 40.364 38.000 -0.026 0.000 1.233 47 I HN 0.689 nan 8.210 nan 0.000 0.427 48 G N 1.509 109.824 108.800 -0.808 0.000 2.605 48 G HA2 0.824 4.796 3.960 0.020 0.000 0.296 48 G HA3 0.824 4.796 3.960 0.020 0.000 0.296 48 G C -0.914 173.610 174.900 -0.627 0.000 1.304 48 G CA -0.478 43.843 45.100 -1.299 0.000 0.941 48 G HN 1.120 nan 8.290 nan 0.000 0.475 49 G N -1.083 107.451 108.800 -0.442 0.000 2.896 49 G HA2 0.387 4.359 3.960 0.020 0.000 0.247 49 G HA3 0.387 4.359 3.960 0.020 0.000 0.247 49 G C 0.722 175.526 174.900 -0.160 0.000 1.187 49 G CA -0.390 44.570 45.100 -0.233 0.000 0.837 49 G HN 0.578 nan 8.290 nan 0.000 0.559 50 I N 0.873 121.384 120.570 -0.099 0.000 2.423 50 I HA -0.023 4.159 4.170 0.020 0.000 0.254 50 I C 2.038 178.131 176.117 -0.041 0.000 1.151 50 I CA 1.568 62.832 61.300 -0.059 0.000 1.421 50 I CB 0.147 38.120 38.000 -0.046 0.000 1.079 50 I HN 0.439 nan 8.210 nan 0.000 0.431 51 G N 0.018 108.790 108.800 -0.046 0.000 3.936 51 G HA2 0.491 4.463 3.960 0.020 0.000 0.296 51 G HA3 0.491 4.463 3.960 0.020 0.000 0.296 51 G C 0.432 175.333 174.900 0.002 0.000 1.121 51 G CA 0.295 45.384 45.100 -0.018 0.000 0.899 51 G HN 0.589 nan 8.290 nan 0.000 0.542 52 G N -0.177 108.624 108.800 0.001 0.000 2.545 52 G HA2 -0.055 3.917 3.960 0.020 0.000 0.216 52 G HA3 -0.055 3.917 3.960 0.020 0.000 0.216 52 G C -0.633 174.273 174.900 0.009 0.000 1.314 52 G CA -0.846 44.313 45.100 0.099 0.000 0.906 52 G HN 0.324 nan 8.290 nan 0.000 0.563 53 F N 0.644 120.593 119.950 -0.001 0.000 2.483 53 F HA 0.833 5.367 4.527 0.011 0.000 0.329 53 F C 1.072 176.871 175.800 -0.001 0.000 1.064 53 F CA -0.233 57.767 58.000 -0.000 0.000 0.986 53 F CB 1.738 40.740 39.000 0.002 0.000 1.218 53 F HN 0.689 nan 8.300 nan 0.000 0.484 54 I N -1.365 119.302 120.570 0.162 0.000 2.969 54 I HA 0.598 4.780 4.170 0.020 0.000 0.307 54 I C -1.477 174.699 176.117 0.098 0.000 1.149 54 I CA -1.234 60.121 61.300 0.092 0.000 1.008 54 I CB 2.435 40.451 38.000 0.027 0.000 1.232 54 I HN 0.377 nan 8.210 nan 0.000 0.435 55 K N 3.374 123.812 120.400 0.063 0.000 2.201 55 K HA 0.660 4.991 4.320 0.020 0.000 0.278 55 K C -0.588 176.018 176.600 0.011 0.000 1.027 55 K CA -0.676 55.643 56.287 0.053 0.000 0.909 55 K CB 1.989 34.516 32.500 0.046 0.000 1.062 55 K HN 0.581 nan 8.250 nan 0.000 0.465 56 V N -0.368 119.553 119.914 0.011 0.000 3.141 56 V HA 0.578 4.710 4.120 0.020 0.000 0.312 56 V C -0.841 175.208 176.094 -0.075 0.000 1.157 56 V CA -1.382 60.893 62.300 -0.041 0.000 1.041 56 V CB 1.923 33.741 31.823 -0.008 0.000 1.071 56 V HN 0.672 nan 8.190 nan 0.000 0.441 57 R N 1.526 121.914 120.500 -0.187 0.000 2.295 57 R HA 0.467 4.818 4.340 0.020 0.000 0.324 57 R C -0.641 175.644 176.300 -0.026 0.000 0.968 57 R CA -0.397 55.523 56.100 -0.300 0.000 0.837 57 R CB 1.699 31.398 30.300 -1.002 0.000 1.133 57 R HN 0.881 nan 8.270 nan 0.000 0.450 58 Q N 3.660 123.508 119.800 0.080 0.000 2.322 58 Q HA 0.175 4.527 4.340 0.020 0.000 0.256 58 Q C -1.378 174.652 176.000 0.050 0.000 0.960 58 Q CA -0.368 55.493 55.803 0.096 0.000 0.934 58 Q CB 0.632 29.426 28.738 0.092 0.000 1.200 58 Q HN 0.507 nan 8.270 nan 0.000 0.435 59 Y N 2.505 122.871 120.300 0.111 0.000 2.341 59 Y HA 0.312 4.874 4.550 0.020 0.000 0.337 59 Y C -0.060 175.884 175.900 0.072 0.000 1.014 59 Y CA -0.645 57.522 58.100 0.112 0.000 1.111 59 Y CB 1.462 39.974 38.460 0.086 0.000 1.194 59 Y HN 0.581 nan 8.280 nan 0.000 0.462 60 D N 1.890 122.410 120.400 0.200 0.000 2.268 60 D HA 0.134 4.786 4.640 0.020 0.000 0.249 60 D C -0.331 176.038 176.300 0.115 0.000 1.008 60 D CA -0.524 53.553 54.000 0.127 0.000 0.939 60 D CB 1.537 42.387 40.800 0.083 0.000 1.170 60 D HN 0.600 nan 8.370 nan 0.000 0.468 61 Q N 0.339 120.187 119.800 0.080 0.000 2.439 61 Q HA -0.178 4.174 4.340 0.020 0.000 0.325 61 Q C -0.971 175.066 176.000 0.062 0.000 1.372 61 Q CA 0.305 56.145 55.803 0.061 0.000 0.909 61 Q CB -0.623 28.147 28.738 0.053 0.000 1.167 61 Q HN 0.325 nan 8.270 nan 0.000 0.418 62 I N 1.821 122.427 120.570 0.060 0.000 2.321 62 I HA 0.343 4.525 4.170 0.020 0.000 0.291 62 I C -2.014 174.115 176.117 0.019 0.000 0.998 62 I CA -2.274 59.049 61.300 0.038 0.000 1.227 62 I CB 0.910 38.925 38.000 0.024 0.000 1.368 62 I HN 0.062 nan 8.210 nan 0.000 0.466 63 P HA 0.409 nan 4.420 nan 0.000 0.276 63 P C -0.624 176.676 177.300 0.000 0.000 1.230 63 P CA -0.037 63.068 63.100 0.009 0.000 0.776 63 P CB 0.836 32.540 31.700 0.008 0.000 0.888 64 I N 1.615 122.188 120.570 0.006 0.000 2.571 64 I HA 0.254 4.436 4.170 0.020 0.000 0.289 64 I C -0.037 176.088 176.117 0.014 0.000 1.115 64 I CA -0.668 60.633 61.300 0.003 0.000 1.045 64 I CB 2.509 40.509 38.000 0.000 0.000 1.238 64 I HN 0.240 nan 8.210 nan 0.000 0.424 65 E N 6.843 127.052 120.200 0.013 0.000 2.146 65 E HA 0.531 4.893 4.350 0.020 0.000 0.282 65 E C -1.217 175.403 176.600 0.034 0.000 0.989 65 E CA -0.553 55.862 56.400 0.026 0.000 0.799 65 E CB 1.242 30.952 29.700 0.017 0.000 1.088 65 E HN 0.441 nan 8.360 nan 0.000 0.397 66 I N 4.477 125.081 120.570 0.057 0.000 2.354 66 I HA 0.160 4.342 4.170 0.020 0.000 0.286 66 I C -0.034 176.135 176.117 0.086 0.000 1.007 66 I CA -0.773 60.557 61.300 0.050 0.000 1.167 66 I CB 1.214 39.232 38.000 0.031 0.000 1.320 66 I HN 0.733 nan 8.210 nan 0.000 0.458 67 C N 5.554 124.894 119.300 0.067 0.000 4.114 67 C HA -0.168 4.303 4.460 0.020 0.000 0.300 67 C C 1.639 176.740 174.990 0.184 0.000 1.423 67 C CA 0.753 59.827 59.018 0.093 0.000 2.034 67 C CB -2.517 25.259 27.740 0.060 0.000 1.299 67 C HN 1.305 nan 8.230 nan 0.000 0.727 68 G N -1.148 107.723 108.800 0.119 0.000 2.179 68 G HA2 -0.250 3.721 3.960 0.020 0.000 0.260 68 G HA3 -0.250 3.721 3.960 0.020 0.000 0.260 68 G C -0.304 174.593 174.900 -0.005 0.000 0.977 68 G CA 0.775 45.913 45.100 0.063 0.000 0.641 68 G HN 0.871 nan 8.290 nan 0.000 0.533 69 H N 0.749 119.819 119.070 0.001 0.000 2.459 69 H HA 0.677 5.244 4.556 0.020 0.000 0.332 69 H C 0.576 175.905 175.328 0.001 0.000 1.094 69 H CA 0.478 56.527 56.048 0.001 0.000 1.224 69 H CB 1.269 31.032 29.762 0.002 0.000 1.449 69 H HN 0.595 nan 8.280 nan 0.000 0.484 70 K N 1.475 121.914 120.400 0.066 0.000 2.205 70 K HA 0.797 5.129 4.320 0.020 0.000 0.279 70 K C -0.302 176.329 176.600 0.051 0.000 1.027 70 K CA -0.162 56.151 56.287 0.042 0.000 0.932 70 K CB 0.713 33.220 32.500 0.012 0.000 1.032 70 K HN 0.822 nan 8.250 nan 0.000 0.466 71 A N 1.314 124.157 122.820 0.038 0.000 2.539 71 A HA 0.872 5.204 4.320 0.020 0.000 0.296 71 A C -1.125 176.474 177.584 0.025 0.000 1.073 71 A CA -0.639 51.418 52.037 0.033 0.000 0.700 71 A CB 1.120 20.140 19.000 0.032 0.000 1.296 71 A HN 0.733 nan 8.150 nan 0.000 0.405 72 I N 1.459 122.043 120.570 0.024 0.000 2.529 72 I HA 0.610 4.792 4.170 0.020 0.000 0.284 72 I C 0.352 176.486 176.117 0.029 0.000 1.088 72 I CA -0.129 61.185 61.300 0.025 0.000 1.062 72 I CB 1.946 39.960 38.000 0.024 0.000 1.218 72 I HN 0.975 nan 8.210 nan 0.000 0.442 73 G N 3.183 112.002 108.800 0.033 0.000 2.570 73 G HA2 0.395 4.367 3.960 0.020 0.000 0.310 73 G HA3 0.395 4.367 3.960 0.020 0.000 0.310 73 G C -1.164 173.766 174.900 0.051 0.000 1.266 73 G CA -0.413 44.710 45.100 0.038 0.000 0.825 73 G HN 0.252 nan 8.290 nan 0.000 0.483 74 T N 0.529 115.115 114.554 0.053 0.000 2.851 74 T HA 0.478 4.840 4.350 0.020 0.000 0.298 74 T C -0.257 174.484 174.700 0.068 0.000 0.977 74 T CA 0.136 62.279 62.100 0.072 0.000 1.126 74 T CB 1.153 70.059 68.868 0.063 0.000 0.916 74 T HN 0.496 nan 8.240 nan 0.000 0.529 75 V N 5.423 125.395 119.914 0.098 0.000 2.483 75 V HA 0.395 4.527 4.120 0.020 0.000 0.297 75 V C -0.170 175.998 176.094 0.122 0.000 1.027 75 V CA -0.875 61.470 62.300 0.075 0.000 0.855 75 V CB 1.518 33.360 31.823 0.031 0.000 0.995 75 V HN 0.727 nan 8.190 nan 0.000 0.424 76 L N 5.204 126.472 121.223 0.075 0.000 2.289 76 L HA 0.667 5.019 4.340 0.020 0.000 0.285 76 L C -0.563 176.330 176.870 0.040 0.000 1.049 76 L CA -0.729 54.155 54.840 0.073 0.000 0.804 76 L CB 1.732 43.814 42.059 0.038 0.000 1.195 76 L HN 0.335 nan 8.230 nan 0.000 0.428 77 V N 2.262 122.198 119.914 0.037 0.000 2.409 77 V HA 0.913 5.045 4.120 0.020 0.000 0.291 77 V C 0.355 176.401 176.094 -0.080 0.000 1.020 77 V CA -0.235 62.050 62.300 -0.026 0.000 0.848 77 V CB 1.322 33.132 31.823 -0.021 0.000 0.990 77 V HN 1.005 nan 8.190 nan 0.000 0.430 78 G N 4.949 113.708 108.800 -0.069 0.000 2.489 78 G HA2 0.471 4.442 3.960 0.020 0.000 0.305 78 G HA3 0.471 4.442 3.960 0.020 0.000 0.305 78 G C -3.064 171.805 174.900 -0.051 0.000 1.311 78 G CA -0.579 44.478 45.100 -0.072 0.000 0.813 78 G HN 0.376 nan 8.290 nan 0.000 0.480 79 P HA 0.139 nan 4.420 nan 0.000 0.238 79 P C 0.366 177.650 177.300 -0.025 0.000 1.714 79 P CA 0.397 63.479 63.100 -0.029 0.000 0.908 79 P CB -0.391 31.297 31.700 -0.020 0.000 1.893 80 T N 1.236 115.772 114.554 -0.030 0.000 2.907 80 T HA 0.228 4.590 4.350 0.020 0.000 0.298 80 T C -1.331 173.353 174.700 -0.027 0.000 1.017 80 T CA -1.610 60.472 62.100 -0.030 0.000 1.118 80 T CB 0.509 69.358 68.868 -0.033 0.000 0.948 80 T HN -0.018 nan 8.240 nan 0.000 0.531 81 P HA 0.102 nan 4.420 nan 0.000 0.222 81 P C 0.172 177.458 177.300 -0.022 0.000 1.147 81 P CA 0.771 63.858 63.100 -0.023 0.000 0.790 81 P CB 0.283 31.969 31.700 -0.023 0.000 0.780 82 T N -2.022 112.517 114.554 -0.025 0.000 2.830 82 T HA 0.218 4.580 4.350 0.020 0.000 0.322 82 T C -1.530 173.154 174.700 -0.026 0.000 1.501 82 T CA -0.879 61.207 62.100 -0.024 0.000 1.036 82 T CB 0.345 69.200 68.868 -0.022 0.000 1.379 82 T HN -0.342 nan 8.240 nan 0.000 0.493 83 N N 1.829 120.514 118.700 -0.025 0.000 2.468 83 N HA 0.375 5.127 4.740 0.020 0.000 0.265 83 N C -0.164 175.332 175.510 -0.024 0.000 1.199 83 N CA -0.000 53.035 53.050 -0.025 0.000 0.928 83 N CB 0.979 39.452 38.487 -0.025 0.000 1.059 83 N HN 0.595 nan 8.380 nan 0.000 0.467 84 V N 0.079 119.978 119.914 -0.025 0.000 2.656 84 V HA 0.549 4.681 4.120 0.020 0.000 0.307 84 V C -0.406 175.675 176.094 -0.021 0.000 1.051 84 V CA -0.992 61.294 62.300 -0.024 0.000 0.893 84 V CB 2.093 33.899 31.823 -0.028 0.000 0.999 84 V HN 0.270 nan 8.190 nan 0.000 0.426 85 I N 4.552 125.111 120.570 -0.019 0.000 2.307 85 I HA 0.618 4.800 4.170 0.020 0.000 0.289 85 I C 1.025 177.132 176.117 -0.017 0.000 1.021 85 I CA 0.310 61.600 61.300 -0.016 0.000 1.224 85 I CB 0.796 38.787 38.000 -0.015 0.000 1.376 85 I HN 0.975 nan 8.210 nan 0.000 0.470 86 G N 5.635 114.427 108.800 -0.013 0.000 2.535 86 G HA2 0.362 4.334 3.960 0.020 0.000 0.303 86 G HA3 0.362 4.334 3.960 0.020 0.000 0.303 86 G C 0.911 175.805 174.900 -0.009 0.000 1.237 86 G CA -0.520 44.572 45.100 -0.013 0.000 0.986 86 G HN 0.584 nan 8.290 nan 0.000 0.494 87 R N -0.401 120.093 120.500 -0.009 0.000 2.127 87 R HA -0.176 4.176 4.340 0.020 0.000 0.238 87 R C 2.360 178.660 176.300 0.000 0.000 1.134 87 R CA 1.755 57.852 56.100 -0.005 0.000 0.975 87 R CB -0.390 29.908 30.300 -0.005 0.000 0.865 87 R HN 0.818 nan 8.270 nan 0.000 0.447 88 N N 0.474 119.176 118.700 0.003 0.000 2.205 88 N HA -0.179 4.573 4.740 0.020 0.000 0.186 88 N C 1.519 177.035 175.510 0.010 0.000 1.015 88 N CA 1.169 54.225 53.050 0.009 0.000 0.862 88 N CB -0.154 38.342 38.487 0.014 0.000 0.986 88 N HN 0.213 nan 8.380 nan 0.000 0.429 89 L N -0.474 120.753 121.223 0.007 0.000 2.470 89 L HA 0.214 4.566 4.340 0.020 0.000 0.219 89 L C 2.090 178.962 176.870 0.003 0.000 1.071 89 L CA -0.012 54.833 54.840 0.008 0.000 0.850 89 L CB -0.144 41.919 42.059 0.008 0.000 1.040 89 L HN 0.167 nan 8.230 nan 0.000 0.475 90 L N 0.335 121.555 121.223 -0.005 0.000 2.083 90 L HA -0.182 4.170 4.340 0.020 0.000 0.209 90 L C 2.800 179.663 176.870 -0.011 0.000 1.083 90 L CA 1.985 56.816 54.840 -0.014 0.000 0.752 90 L CB -0.890 41.158 42.059 -0.017 0.000 0.899 90 L HN 0.452 nan 8.230 nan 0.000 0.433 91 T N -3.757 110.796 114.554 -0.002 0.000 2.867 91 T HA -0.197 4.165 4.350 0.020 0.000 0.268 91 T C 1.756 176.461 174.700 0.009 0.000 1.057 91 T CA 0.782 62.883 62.100 0.002 0.000 1.136 91 T CB -0.227 68.644 68.868 0.005 0.000 0.874 91 T HN 0.358 nan 8.240 nan 0.000 0.466 92 Q N 0.950 120.758 119.800 0.013 0.000 2.170 92 Q HA 0.054 4.406 4.340 0.020 0.000 0.203 92 Q C 2.245 178.267 176.000 0.037 0.000 0.976 92 Q CA 1.365 57.182 55.803 0.024 0.000 0.858 92 Q CB -0.408 28.346 28.738 0.026 0.000 0.907 92 Q HN 0.848 nan 8.270 nan 0.000 0.433 93 I N -4.073 116.513 120.570 0.027 0.000 3.861 93 I HA 0.367 4.549 4.170 0.020 0.000 0.329 93 I C 0.752 176.867 176.117 -0.003 0.000 1.321 93 I CA 0.372 61.694 61.300 0.037 0.000 1.126 93 I CB -0.085 37.907 38.000 -0.012 0.000 1.018 93 I HN 0.109 nan 8.210 nan 0.000 0.407 94 G N 1.611 110.413 108.800 0.003 0.000 2.221 94 G HA2 -0.316 3.656 3.960 0.020 0.000 0.265 94 G HA3 -0.316 3.656 3.960 0.020 0.000 0.265 94 G C 0.203 175.085 174.900 -0.031 0.000 1.041 94 G CA 0.169 45.267 45.100 -0.004 0.000 0.807 94 G HN 0.618 nan 8.290 nan 0.000 0.502 95 C N 1.792 121.066 119.300 -0.042 0.000 2.514 95 C HA 0.817 5.289 4.460 0.020 0.000 0.392 95 C C 1.158 176.133 174.990 -0.024 0.000 1.294 95 C CA 0.720 59.709 59.018 -0.048 0.000 1.957 95 C CB -0.311 27.396 27.740 -0.055 0.000 2.541 95 C HN 1.065 nan 8.230 nan 0.000 0.569 96 T N 4.457 119.000 114.554 -0.019 0.000 2.901 96 T HA 0.619 4.980 4.350 0.020 0.000 0.293 96 T C -0.860 173.845 174.700 0.008 0.000 1.084 96 T CA -0.811 61.286 62.100 -0.005 0.000 1.008 96 T CB 1.013 69.877 68.868 -0.006 0.000 1.170 96 T HN 0.601 nan 8.240 nan 0.000 0.509 97 L N 1.903 123.144 121.223 0.029 0.000 2.309 97 L HA 0.579 4.931 4.340 0.020 0.000 0.282 97 L C -0.065 176.860 176.870 0.091 0.000 1.036 97 L CA -0.837 54.044 54.840 0.069 0.000 0.806 97 L CB 1.077 43.197 42.059 0.101 0.000 1.220 97 L HN 0.689 nan 8.230 nan 0.000 0.429 98 N N 3.705 122.481 118.700 0.127 0.000 2.336 98 N HA 0.630 5.382 4.740 0.020 0.000 0.290 98 N C -1.283 174.356 175.510 0.215 0.000 1.058 98 N CA -0.319 52.781 53.050 0.083 0.000 0.865 98 N CB 2.852 41.353 38.487 0.023 0.000 1.581 98 N HN 0.408 nan 8.380 nan 0.000 0.480 99 F N 0.000 119.938 119.950 -0.020 0.000 2.286 99 F HA 0.000 4.539 4.527 0.019 0.000 0.279 99 F CA 0.000 57.989 58.000 -0.019 0.000 1.383 99 F CB 0.000 38.981 39.000 -0.031 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574