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 1hxw_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMNLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.318 177.300 0.030 0.000 1.155 1 P CA 0.000 63.128 63.100 0.047 0.000 0.800 1 P CB 0.000 31.733 31.700 0.055 0.000 0.726 2 Q N 1.190 121.011 119.800 0.034 0.000 2.312 2 Q HA 0.387 nan 4.340 nan 0.000 0.263 2 Q C -0.640 175.383 176.000 0.039 0.000 0.995 2 Q CA -0.537 55.285 55.803 0.032 0.000 0.853 2 Q CB 1.288 30.048 28.738 0.038 0.000 1.300 2 Q HN -0.043 8.250 8.270 0.038 0.000 0.448 3 I N 5.804 126.393 120.570 0.033 0.000 2.447 3 I HA 0.126 nan 4.170 nan 0.000 0.287 3 I C -0.434 175.701 176.117 0.031 0.000 1.023 3 I CA -0.198 61.123 61.300 0.035 0.000 1.083 3 I CB 0.877 38.890 38.000 0.021 0.000 1.245 3 I HN 0.146 8.371 8.210 0.025 0.000 0.434 4 T N 3.818 118.410 114.554 0.063 0.000 2.847 4 T HA 0.283 nan 4.350 nan 0.000 0.279 4 T C 0.206 174.878 174.700 -0.047 0.000 0.984 4 T CA -1.292 60.830 62.100 0.037 0.000 0.988 4 T CB 1.424 70.433 68.868 0.235 0.000 1.040 4 T HN 0.149 8.445 8.240 0.093 0.000 0.528 5 L N -0.665 120.407 121.223 -0.252 0.000 3.017 5 L HA 0.330 nan 4.340 nan 0.000 0.255 5 L C 0.135 176.833 176.870 -0.287 0.000 1.247 5 L CA 0.057 54.755 54.840 -0.235 0.000 1.038 5 L CB -0.536 41.371 42.059 -0.254 0.000 1.380 5 L HN 0.487 8.460 8.230 -0.429 0.000 0.548 6 W N -1.001 120.294 121.300 -0.008 0.000 2.402 6 W HA -0.179 nan 4.660 nan 0.000 0.286 6 W C 0.507 177.021 176.519 -0.008 0.000 1.221 6 W CA 1.024 58.363 57.345 -0.009 0.000 1.257 6 W CB 0.190 29.647 29.460 -0.006 0.000 1.120 6 W HN -0.076 8.002 8.180 -0.037 0.079 0.551 7 Q N -1.240 118.646 119.800 0.143 0.000 2.359 7 Q HA 0.214 nan 4.340 nan 0.000 0.275 7 Q C -0.919 175.098 176.000 0.029 0.000 1.082 7 Q CA -1.489 54.363 55.803 0.083 0.000 0.849 7 Q CB 2.091 30.880 28.738 0.085 0.000 1.377 7 Q HN -0.659 7.663 8.270 0.123 0.022 0.452 8 R N 1.594 122.104 120.500 0.016 0.000 2.537 8 R HA -0.044 nan 4.340 nan 0.000 0.281 8 R C -1.361 174.940 176.300 0.003 0.000 0.988 8 R CA -0.617 55.483 56.100 0.000 0.000 1.077 8 R CB -0.471 29.829 30.300 0.001 0.000 0.932 8 R HN 0.254 8.538 8.270 0.022 0.000 0.409 9 P HA 0.109 nan 4.420 nan 0.000 0.238 9 P C -2.037 175.264 177.300 0.002 0.000 1.794 9 P CA -0.428 62.672 63.100 -0.001 0.000 1.088 9 P CB -0.886 30.807 31.700 -0.012 0.000 1.923 10 L N 2.918 124.145 121.223 0.008 0.000 2.292 10 L HA 0.588 nan 4.340 nan 0.000 0.284 10 L C -0.507 176.371 176.870 0.013 0.000 1.065 10 L CA -0.482 54.363 54.840 0.008 0.000 0.806 10 L CB 0.761 42.824 42.059 0.008 0.000 1.175 10 L HN -0.456 7.749 8.230 0.012 0.032 0.431 11 V N -1.115 118.806 119.914 0.013 0.000 3.141 11 V HA 0.703 nan 4.120 nan 0.000 0.312 11 V C -1.453 174.650 176.094 0.015 0.000 1.157 11 V CA -2.985 59.326 62.300 0.019 0.000 1.041 11 V CB 4.406 36.245 31.823 0.026 0.000 1.071 11 V HN 0.562 8.757 8.190 0.010 0.000 0.441 12 T N 3.554 118.118 114.554 0.017 0.000 2.856 12 T HA 0.768 nan 4.350 nan 0.000 0.292 12 T C -1.093 173.616 174.700 0.015 0.000 0.980 12 T CA 0.865 62.972 62.100 0.011 0.000 1.091 12 T CB -0.079 68.794 68.868 0.009 0.000 0.936 12 T HN 0.418 8.670 8.240 0.021 0.000 0.503 13 I N -1.362 119.213 120.570 0.009 0.000 2.892 13 I HA 1.017 nan 4.170 nan 0.000 0.306 13 I C -2.509 173.609 176.117 0.002 0.000 1.078 13 I CA -2.426 58.880 61.300 0.010 0.000 1.032 13 I CB 3.467 41.472 38.000 0.008 0.000 1.229 13 I HN 0.901 9.113 8.210 0.004 0.000 0.435 14 K N 2.315 122.716 120.400 0.001 0.000 2.463 14 K HA 0.735 nan 4.320 nan 0.000 0.255 14 K C -2.425 174.171 176.600 -0.008 0.000 0.942 14 K CA -1.004 55.280 56.287 -0.005 0.000 0.814 14 K CB 3.448 35.944 32.500 -0.005 0.000 1.122 14 K HN 0.428 8.682 8.250 0.006 0.000 0.425 15 I N 5.195 125.756 120.570 -0.015 0.000 2.571 15 I HA 0.326 nan 4.170 nan 0.000 0.289 15 I C -1.080 175.020 176.117 -0.029 0.000 1.115 15 I CA -1.029 60.257 61.300 -0.022 0.000 1.045 15 I CB 2.672 40.654 38.000 -0.029 0.000 1.238 15 I HN 0.652 8.852 8.210 -0.016 0.000 0.424 16 G N 8.871 117.653 108.800 -0.030 0.000 2.198 16 G HA2 -0.417 nan 3.960 nan 0.000 0.260 16 G HA3 -0.417 nan 3.960 nan 0.000 0.260 16 G C 0.225 175.111 174.900 -0.024 0.000 1.025 16 G CA 0.584 45.664 45.100 -0.032 0.000 0.769 16 G HN 0.950 9.224 8.290 -0.026 0.000 0.507 17 G N -2.678 106.111 108.800 -0.018 0.000 2.166 17 G HA2 -0.508 nan 3.960 nan 0.000 0.260 17 G HA3 -0.508 nan 3.960 nan 0.000 0.260 17 G C -0.436 174.455 174.900 -0.015 0.000 0.986 17 G CA 0.148 45.240 45.100 -0.014 0.000 0.683 17 G HN 0.282 8.548 8.290 -0.017 0.014 0.527 18 Q N -1.112 118.678 119.800 -0.017 0.000 2.306 18 Q HA 0.261 nan 4.340 nan 0.000 0.265 18 Q C -1.049 174.943 176.000 -0.014 0.000 1.022 18 Q CA -1.747 54.046 55.803 -0.016 0.000 0.853 18 Q CB 2.556 31.282 28.738 -0.020 0.000 1.327 18 Q HN -0.285 7.796 8.270 -0.020 0.177 0.449 19 L N 1.760 122.976 121.223 -0.011 0.000 2.307 19 L HA 0.478 nan 4.340 nan 0.000 0.282 19 L C -0.361 176.504 176.870 -0.009 0.000 1.051 19 L CA -0.314 54.521 54.840 -0.008 0.000 0.804 19 L CB 0.858 42.914 42.059 -0.006 0.000 1.197 19 L HN 0.315 8.538 8.230 -0.011 0.000 0.431 20 K N 2.425 122.821 120.400 -0.007 0.000 2.482 20 K HA 0.342 nan 4.320 nan 0.000 0.257 20 K C -1.973 174.625 176.600 -0.004 0.000 0.969 20 K CA -1.833 54.449 56.287 -0.008 0.000 0.842 20 K CB 4.094 36.587 32.500 -0.012 0.000 1.359 20 K HN 0.683 8.930 8.250 -0.005 0.000 0.441 21 E N -0.466 119.732 120.200 -0.003 0.000 2.277 21 E HA 0.611 nan 4.350 nan 0.000 0.274 21 E C -1.187 175.412 176.600 -0.001 0.000 1.022 21 E CA -0.748 55.652 56.400 -0.000 0.000 0.853 21 E CB 1.844 31.544 29.700 0.000 0.000 1.086 21 E HN 0.280 8.637 8.360 -0.005 0.000 0.397 22 A N 0.794 123.615 122.820 0.001 0.000 2.539 22 A HA 0.615 nan 4.320 nan 0.000 0.296 22 A C -2.533 175.051 177.584 -0.001 0.000 1.073 22 A CA -1.213 50.823 52.037 -0.001 0.000 0.700 22 A CB 3.605 22.605 19.000 0.000 0.000 1.296 22 A HN 0.814 8.966 8.150 0.004 0.000 0.405 23 L N 0.549 121.769 121.223 -0.004 0.000 2.290 23 L HA 0.598 nan 4.340 nan 0.000 0.284 23 L C -1.353 175.512 176.870 -0.007 0.000 1.078 23 L CA -1.320 53.516 54.840 -0.007 0.000 0.815 23 L CB 1.897 43.950 42.059 -0.011 0.000 1.162 23 L HN 0.525 8.751 8.230 -0.006 0.000 0.435 24 L N 6.648 127.866 121.223 -0.008 0.000 2.369 24 L HA 0.138 nan 4.340 nan 0.000 0.279 24 L C -0.943 175.918 176.870 -0.016 0.000 1.108 24 L CA 0.203 55.037 54.840 -0.010 0.000 0.852 24 L CB -0.500 41.554 42.059 -0.010 0.000 1.169 24 L HN 0.730 8.957 8.230 -0.006 0.000 0.452 25 D N 4.532 124.922 120.400 -0.015 0.000 2.469 25 D HA 0.290 nan 4.640 nan 0.000 0.251 25 D C 0.509 176.799 176.300 -0.018 0.000 1.173 25 D CA -0.908 53.080 54.000 -0.019 0.000 0.882 25 D CB 2.498 43.286 40.800 -0.020 0.000 1.129 25 D HN 0.198 8.561 8.370 -0.012 0.000 0.549 26 T N 1.220 115.762 114.554 -0.020 0.000 3.055 26 T HA 0.067 nan 4.350 nan 0.000 0.265 26 T C 0.799 175.489 174.700 -0.017 0.000 1.111 26 T CA 1.296 63.387 62.100 -0.016 0.000 1.118 26 T CB -0.210 68.650 68.868 -0.013 0.000 0.909 26 T HN 0.471 8.697 8.240 -0.024 0.000 0.501 27 G N 0.948 109.734 108.800 -0.023 0.000 2.985 27 G HA2 0.067 nan 3.960 nan 0.000 0.209 27 G HA3 0.067 nan 3.960 nan 0.000 0.209 27 G C -1.563 173.322 174.900 -0.026 0.000 1.165 27 G CA -0.447 44.637 45.100 -0.026 0.000 0.776 27 G HN -0.381 8.097 8.290 -0.026 -0.203 0.541 28 A N 0.471 123.278 122.820 -0.021 0.000 2.271 28 A HA 0.334 nan 4.320 nan 0.000 0.317 28 A C -0.604 176.974 177.584 -0.010 0.000 1.245 28 A CA -1.479 50.547 52.037 -0.019 0.000 0.857 28 A CB 1.312 20.302 19.000 -0.018 0.000 1.175 28 A HN -0.713 7.277 8.150 -0.019 0.148 0.512 29 D N 3.887 124.283 120.400 -0.007 0.000 2.178 29 D HA -0.266 nan 4.640 nan 0.000 0.202 29 D C -0.177 176.127 176.300 0.007 0.000 0.974 29 D CA 2.910 56.911 54.000 0.001 0.000 0.841 29 D CB 0.252 41.056 40.800 0.006 0.000 0.953 29 D HN 0.604 8.967 8.370 -0.012 0.000 0.478 30 D N -3.883 116.522 120.400 0.008 0.000 2.497 30 D HA 0.230 nan 4.640 nan 0.000 0.243 30 D C -0.887 175.420 176.300 0.013 0.000 1.039 30 D CA -1.055 52.954 54.000 0.015 0.000 1.052 30 D CB 2.918 43.733 40.800 0.024 0.000 1.344 30 D HN -0.547 7.794 8.370 0.003 0.030 0.553 31 T N 2.177 116.742 114.554 0.019 0.000 2.767 31 T HA 0.265 nan 4.350 nan 0.000 0.288 31 T C -1.044 173.668 174.700 0.020 0.000 0.963 31 T CA 0.422 62.532 62.100 0.016 0.000 1.019 31 T CB 0.688 69.568 68.868 0.020 0.000 0.923 31 T HN 0.383 8.652 8.240 0.027 -0.013 0.468 32 V N 7.022 126.942 119.914 0.010 0.000 2.483 32 V HA 0.883 nan 4.120 nan 0.000 0.297 32 V C -1.570 174.525 176.094 0.001 0.000 1.027 32 V CA -1.001 61.305 62.300 0.009 0.000 0.855 32 V CB 1.365 33.189 31.823 0.002 0.000 0.995 32 V HN 0.721 8.913 8.190 0.004 0.000 0.424 33 L N 4.494 125.717 121.223 -0.000 0.000 2.330 33 L HA 0.687 nan 4.340 nan 0.000 0.271 33 L C -0.285 176.573 176.870 -0.019 0.000 1.013 33 L CA -1.814 53.019 54.840 -0.013 0.000 0.816 33 L CB 2.260 44.306 42.059 -0.022 0.000 1.287 33 L HN 0.959 9.090 8.230 0.008 0.104 0.435 34 E N 1.258 121.445 120.200 -0.023 0.000 2.458 34 E HA -0.317 nan 4.350 nan 0.000 0.264 34 E C -0.745 175.833 176.600 -0.036 0.000 1.097 34 E CA 0.903 57.287 56.400 -0.026 0.000 0.973 34 E CB 0.442 30.127 29.700 -0.025 0.000 0.963 34 E HN -0.065 8.663 8.360 -0.021 -0.380 0.451 35 E N 1.472 121.650 120.200 -0.038 0.000 2.729 35 E HA -0.243 nan 4.350 nan 0.000 0.246 35 E C -1.072 175.495 176.600 -0.054 0.000 0.984 35 E CA 1.391 57.763 56.400 -0.047 0.000 0.951 35 E CB 0.074 29.749 29.700 -0.042 0.000 0.914 35 E HN 0.185 8.526 8.360 -0.033 0.000 0.509 36 M N 1.429 120.985 119.600 -0.074 0.000 2.755 36 M HA 0.287 nan 4.480 nan 0.000 0.273 36 M C -2.045 174.185 176.300 -0.117 0.000 1.278 36 M CA -0.841 54.407 55.300 -0.085 0.000 0.819 36 M CB 3.860 36.406 32.600 -0.090 0.000 1.694 36 M HN -0.514 7.725 8.290 -0.084 0.000 0.460 37 N N 0.443 119.079 118.700 -0.106 0.000 2.426 37 N HA 0.268 nan 4.740 nan 0.000 0.257 37 N C -1.284 174.119 175.510 -0.178 0.000 1.002 37 N CA -0.220 52.762 53.050 -0.113 0.000 0.942 37 N CB 0.622 39.076 38.487 -0.055 0.000 1.112 37 N HN 0.231 8.560 8.380 -0.085 0.000 0.499 38 L N 3.391 124.422 121.223 -0.321 0.000 2.313 38 L HA 0.529 nan 4.340 nan 0.000 0.268 38 L C -1.936 174.784 176.870 -0.251 0.000 1.010 38 L CA -3.324 51.248 54.840 -0.446 0.000 0.814 38 L CB 1.845 43.305 42.059 -0.998 0.000 1.304 38 L HN 0.175 8.216 8.230 -0.315 0.000 0.441 39 P HA 0.171 nan 4.420 nan 0.000 0.282 39 P C -0.784 176.631 177.300 0.192 0.000 1.249 39 P CA -0.236 62.887 63.100 0.039 0.000 0.806 39 P CB 0.751 32.462 31.700 0.018 0.000 0.984 40 G N 1.951 110.873 108.800 0.203 0.000 2.587 40 G HA2 -0.232 nan 3.960 nan 0.000 0.212 40 G HA3 -0.232 nan 3.960 nan 0.000 0.212 40 G C -1.247 173.822 174.900 0.282 0.000 1.327 40 G CA -0.572 44.654 45.100 0.209 0.000 0.898 40 G HN 0.065 8.458 8.290 0.171 0.000 0.551 41 R N 2.046 122.646 120.500 0.168 0.000 2.457 41 R HA 0.334 nan 4.340 nan 0.000 0.284 41 R C -0.593 175.707 176.300 0.001 0.000 1.024 41 R CA -0.758 55.373 56.100 0.052 0.000 1.025 41 R CB 1.000 31.264 30.300 -0.061 0.000 1.063 41 R HN 0.061 8.413 8.270 0.137 0.000 0.493 42 W N -1.668 119.454 121.300 -0.297 0.000 2.736 42 W HA 0.443 nan 4.660 nan 0.000 0.355 42 W C -1.629 174.730 176.519 -0.267 0.000 1.102 42 W CA -2.539 54.494 57.345 -0.521 0.000 1.164 42 W CB 1.222 30.129 29.460 -0.922 0.000 1.422 42 W HN -0.081 7.827 8.180 -0.454 0.000 0.572 43 K N -0.681 119.754 120.400 0.058 0.000 2.328 43 K HA 0.559 nan 4.320 nan 0.000 0.246 43 K C -2.241 174.503 176.600 0.240 0.000 0.955 43 K CA -3.322 52.962 56.287 -0.005 0.000 0.817 43 K CB 2.538 35.025 32.500 -0.023 0.000 1.208 43 K HN 0.037 8.351 8.250 0.107 0.000 0.432 44 P HA 0.476 nan 4.420 nan 0.000 0.282 44 P C -1.620 175.765 177.300 0.141 0.000 1.249 44 P CA -0.673 62.583 63.100 0.259 0.000 0.806 44 P CB 0.751 32.559 31.700 0.179 0.000 0.984 45 K N 1.680 122.154 120.400 0.123 0.000 2.532 45 K HA 0.294 nan 4.320 nan 0.000 0.265 45 K C -2.307 174.349 176.600 0.093 0.000 0.948 45 K CA -0.924 55.418 56.287 0.090 0.000 0.842 45 K CB 3.996 36.543 32.500 0.079 0.000 1.392 45 K HN 0.444 8.772 8.250 0.130 0.000 0.436 46 M N 4.510 124.174 119.600 0.107 0.000 2.227 46 M HA 0.666 nan 4.480 nan 0.000 0.335 46 M C -1.594 174.829 176.300 0.205 0.000 1.053 46 M CA -1.078 54.316 55.300 0.158 0.000 0.973 46 M CB 1.308 34.000 32.600 0.154 0.000 1.623 46 M HN -0.042 8.309 8.290 0.102 0.000 0.434 47 I N 0.049 120.728 120.570 0.183 0.000 2.689 47 I HA 0.575 nan 4.170 nan 0.000 0.299 47 I C -2.347 173.740 176.117 -0.050 0.000 1.059 47 I CA -2.674 58.682 61.300 0.093 0.000 1.055 47 I CB 3.730 41.745 38.000 0.024 0.000 1.243 47 I HN 0.772 9.084 8.210 0.169 0.000 0.425 48 G N 1.301 109.918 108.800 -0.306 0.000 2.416 48 G HA2 0.666 nan 3.960 nan 0.000 0.329 48 G HA3 0.666 nan 3.960 nan 0.000 0.329 48 G C -1.263 173.376 174.900 -0.435 0.000 1.173 48 G CA -0.944 43.650 45.100 -0.844 0.000 0.929 48 G HN 0.262 8.448 8.290 -0.173 0.000 0.475 49 G N 0.783 109.356 108.800 -0.379 0.000 3.251 49 G HA2 0.483 nan 3.960 nan 0.000 0.248 49 G HA3 0.483 nan 3.960 nan 0.000 0.248 49 G C 0.342 175.125 174.900 -0.196 0.000 1.320 49 G CA -0.896 44.076 45.100 -0.212 0.000 0.982 49 G HN 0.360 8.274 8.290 -0.452 0.105 0.575 50 I N -1.116 119.381 120.570 -0.122 0.000 2.439 50 I HA -0.048 nan 4.170 nan 0.000 0.251 50 I C 0.957 177.027 176.117 -0.079 0.000 1.139 50 I CA 1.627 62.873 61.300 -0.091 0.000 1.438 50 I CB 0.052 38.015 38.000 -0.062 0.000 1.085 50 I HN 0.114 8.263 8.210 -0.102 0.000 0.427 51 G N -3.389 105.366 108.800 -0.075 0.000 3.088 51 G HA2 0.108 nan 3.960 nan 0.000 0.217 51 G HA3 0.108 nan 3.960 nan 0.000 0.217 51 G C -0.930 173.947 174.900 -0.039 0.000 1.159 51 G CA -0.918 44.156 45.100 -0.044 0.000 0.760 51 G HN 0.084 8.309 8.290 -0.083 0.015 0.550 52 G N -0.548 108.189 108.800 -0.105 0.000 2.302 52 G HA2 -0.060 nan 3.960 nan 0.000 0.264 52 G HA3 -0.060 nan 3.960 nan 0.000 0.264 52 G C -2.846 171.924 174.900 -0.217 0.000 1.335 52 G CA -0.465 44.609 45.100 -0.042 0.000 0.982 52 G HN -0.584 7.443 8.290 -0.180 0.154 0.473 53 F N 0.201 120.151 119.950 0.001 0.000 2.538 53 F HA 0.885 nan 4.527 nan 0.000 0.325 53 F C -0.147 175.654 175.800 0.002 0.000 1.066 53 F CA -2.000 56.002 58.000 0.002 0.000 0.946 53 F CB 3.107 42.110 39.000 0.005 0.000 1.199 53 F HN -0.212 8.294 8.300 0.343 0.000 0.473 54 I N -3.376 117.292 120.570 0.162 0.000 2.934 54 I HA 0.547 nan 4.170 nan 0.000 0.306 54 I C -1.855 174.323 176.117 0.101 0.000 1.110 54 I CA -1.818 59.541 61.300 0.098 0.000 1.019 54 I CB 4.002 42.026 38.000 0.040 0.000 1.227 54 I HN 0.770 9.072 8.210 0.153 0.000 0.434 55 K N 3.151 123.591 120.400 0.066 0.000 2.156 55 K HA 0.579 nan 4.320 nan 0.000 0.271 55 K C -1.408 175.205 176.600 0.020 0.000 0.995 55 K CA -0.385 55.936 56.287 0.057 0.000 0.890 55 K CB 1.339 33.868 32.500 0.049 0.000 1.073 55 K HN -0.127 8.153 8.250 0.049 0.000 0.454 56 V N -1.389 118.536 119.914 0.019 0.000 3.141 56 V HA 0.755 nan 4.120 nan 0.000 0.312 56 V C -1.989 174.074 176.094 -0.051 0.000 1.157 56 V CA -3.277 59.008 62.300 -0.024 0.000 1.041 56 V CB 4.292 36.120 31.823 0.008 0.000 1.071 56 V HN 1.019 9.133 8.190 0.048 0.105 0.441 57 R N -1.572 118.839 120.500 -0.147 0.000 2.338 57 R HA 0.514 nan 4.340 nan 0.000 0.317 57 R C -1.516 174.744 176.300 -0.066 0.000 0.968 57 R CA -1.553 54.397 56.100 -0.250 0.000 0.849 57 R CB 1.847 31.649 30.300 -0.830 0.000 1.128 57 R HN 0.486 8.682 8.270 -0.123 0.000 0.448 58 Q N 5.220 125.027 119.800 0.012 0.000 2.296 58 Q HA 0.370 nan 4.340 nan 0.000 0.257 58 Q C -1.277 174.665 176.000 -0.097 0.000 0.942 58 Q CA -0.598 55.220 55.803 0.026 0.000 0.939 58 Q CB 1.863 30.638 28.738 0.062 0.000 1.198 58 Q HN 0.637 8.885 8.270 0.137 0.104 0.429 59 Y N 7.575 127.941 120.300 0.109 0.000 2.409 59 Y HA 0.206 nan 4.550 nan 0.000 0.339 59 Y C -1.468 174.474 175.900 0.069 0.000 1.033 59 Y CA -0.885 57.278 58.100 0.104 0.000 1.094 59 Y CB 2.464 40.971 38.460 0.079 0.000 1.210 59 Y HN 0.873 9.373 8.280 0.367 0.000 0.456 60 D N 1.222 121.743 120.400 0.202 0.000 2.392 60 D HA 0.160 nan 4.640 nan 0.000 0.246 60 D C -0.435 175.929 176.300 0.107 0.000 1.013 60 D CA -1.162 52.913 54.000 0.125 0.000 0.993 60 D CB 1.761 42.610 40.800 0.081 0.000 1.219 60 D HN 0.009 8.498 8.370 0.199 0.000 0.538 61 Q N -3.002 116.843 119.800 0.075 0.000 2.451 61 Q HA -0.354 nan 4.340 nan 0.000 0.305 61 Q C -0.774 175.259 176.000 0.055 0.000 1.345 61 Q CA 0.929 56.767 55.803 0.058 0.000 0.854 61 Q CB -1.717 27.052 28.738 0.051 0.000 1.162 61 Q HN 0.470 8.780 8.270 0.067 0.000 0.440 62 I N 0.172 120.775 120.570 0.055 0.000 2.359 62 I HA 0.072 nan 4.170 nan 0.000 0.294 62 I C -1.075 175.055 176.117 0.023 0.000 0.987 62 I CA -2.516 58.804 61.300 0.034 0.000 1.225 62 I CB 0.385 38.404 38.000 0.032 0.000 1.366 62 I HN 0.137 8.274 8.210 0.061 0.109 0.466 63 L N 8.068 129.299 121.223 0.013 0.000 2.326 63 L HA 0.559 nan 4.340 nan 0.000 0.278 63 L C -1.929 174.944 176.870 0.005 0.000 1.092 63 L CA -0.253 54.594 54.840 0.012 0.000 0.810 63 L CB 1.388 43.453 42.059 0.010 0.000 1.153 63 L HN 0.354 8.589 8.230 0.009 0.000 0.439 64 I N 5.150 125.727 120.570 0.011 0.000 2.610 64 I HA 0.384 nan 4.170 nan 0.000 0.289 64 I C -3.095 173.034 176.117 0.020 0.000 1.163 64 I CA -0.735 60.571 61.300 0.010 0.000 1.044 64 I CB 3.939 41.944 38.000 0.009 0.000 1.251 64 I HN 0.181 8.401 8.210 0.018 0.000 0.424 65 E N 8.881 129.091 120.200 0.017 0.000 2.174 65 E HA 0.570 nan 4.350 nan 0.000 0.282 65 E C -1.578 175.044 176.600 0.037 0.000 0.992 65 E CA -1.674 54.742 56.400 0.026 0.000 0.803 65 E CB 2.436 32.142 29.700 0.009 0.000 1.090 65 E HN 0.449 8.815 8.360 0.009 0.000 0.396 66 I N 6.307 126.918 120.570 0.070 0.000 2.390 66 I HA 0.193 nan 4.170 nan 0.000 0.283 66 I C -0.336 175.862 176.117 0.136 0.000 1.016 66 I CA -0.981 60.366 61.300 0.079 0.000 1.151 66 I CB 0.940 38.983 38.000 0.070 0.000 1.293 66 I HN 0.765 8.923 8.210 0.096 0.109 0.458 67 C N 10.129 129.482 119.300 0.089 0.000 4.167 67 C HA -0.357 nan 4.460 nan 0.000 0.302 67 C C 0.645 175.651 174.990 0.026 0.000 1.384 67 C CA 1.287 60.360 59.018 0.092 0.000 2.041 67 C CB -2.850 24.983 27.740 0.155 0.000 1.303 67 C HN 0.824 9.087 8.230 0.055 0.000 0.718 68 G N -3.458 105.322 108.800 -0.033 0.000 2.184 68 G HA2 -0.386 nan 3.960 nan 0.000 0.264 68 G HA3 -0.386 nan 3.960 nan 0.000 0.264 68 G C -0.715 174.045 174.900 -0.234 0.000 0.975 68 G CA 0.306 45.324 45.100 -0.138 0.000 0.642 68 G HN 0.277 8.556 8.290 0.002 0.012 0.536 69 H N 1.713 120.784 119.070 0.003 0.000 2.504 69 H HA 0.149 nan 4.556 nan 0.000 0.322 69 H C -0.898 174.432 175.328 0.003 0.000 1.055 69 H CA -1.141 54.909 56.048 0.003 0.000 1.231 69 H CB 1.228 30.992 29.762 0.004 0.000 1.417 69 H HN 0.039 8.210 8.280 0.109 0.175 0.472 70 K N 5.111 125.563 120.400 0.086 0.000 2.322 70 K HA 0.245 nan 4.320 nan 0.000 0.283 70 K C -1.359 175.276 176.600 0.059 0.000 1.042 70 K CA 0.191 56.510 56.287 0.053 0.000 0.958 70 K CB 0.573 33.090 32.500 0.029 0.000 0.984 70 K HN 0.634 8.927 8.250 0.072 0.000 0.473 71 A N 4.797 127.644 122.820 0.046 0.000 2.423 71 A HA 0.711 nan 4.320 nan 0.000 0.304 71 A C -2.259 175.343 177.584 0.029 0.000 1.104 71 A CA -1.510 50.549 52.037 0.037 0.000 0.757 71 A CB 3.732 22.752 19.000 0.034 0.000 1.313 71 A HN 0.980 9.153 8.150 0.039 0.000 0.423 72 I N -0.231 120.355 120.570 0.027 0.000 2.500 72 I HA 0.470 nan 4.170 nan 0.000 0.286 72 I C -0.892 175.243 176.117 0.030 0.000 1.063 72 I CA -0.490 60.827 61.300 0.027 0.000 1.062 72 I CB 2.236 40.251 38.000 0.026 0.000 1.223 72 I HN 0.088 8.630 8.210 0.026 -0.316 0.435 73 G N 5.186 114.007 108.800 0.036 0.000 2.490 73 G HA2 0.075 nan 3.960 nan 0.000 0.308 73 G HA3 0.075 nan 3.960 nan 0.000 0.308 73 G C -2.798 172.134 174.900 0.054 0.000 1.286 73 G CA 0.461 45.585 45.100 0.040 0.000 0.825 73 G HN 0.251 8.563 8.290 0.037 0.000 0.479 74 T N 1.804 116.393 114.554 0.057 0.000 2.851 74 T HA 0.295 nan 4.350 nan 0.000 0.298 74 T C -1.226 173.520 174.700 0.077 0.000 0.977 74 T CA 1.399 63.544 62.100 0.076 0.000 1.126 74 T CB 0.250 69.156 68.868 0.064 0.000 0.916 74 T HN -0.161 8.107 8.240 0.047 0.000 0.529 75 V N 6.471 126.450 119.914 0.110 0.000 2.638 75 V HA 0.682 nan 4.120 nan 0.000 0.306 75 V C -1.673 174.512 176.094 0.151 0.000 1.052 75 V CA -0.677 61.682 62.300 0.098 0.000 0.885 75 V CB 3.338 35.205 31.823 0.073 0.000 0.999 75 V HN 0.496 8.778 8.190 0.152 0.000 0.424 76 L N 6.265 127.551 121.223 0.105 0.000 2.307 76 L HA 0.765 nan 4.340 nan 0.000 0.282 76 L C -1.359 175.562 176.870 0.084 0.000 1.051 76 L CA -0.834 54.069 54.840 0.105 0.000 0.804 76 L CB 1.274 43.369 42.059 0.061 0.000 1.197 76 L HN 0.699 8.972 8.230 0.071 0.000 0.431 77 V N 1.619 121.589 119.914 0.093 0.000 2.487 77 V HA 0.770 nan 4.120 nan 0.000 0.298 77 V C -1.016 175.068 176.094 -0.017 0.000 1.028 77 V CA -1.479 60.843 62.300 0.037 0.000 0.860 77 V CB 1.860 33.719 31.823 0.061 0.000 0.991 77 V HN 0.532 8.794 8.190 0.121 0.000 0.427 78 G N 4.121 112.904 108.800 -0.028 0.000 2.435 78 G HA2 0.430 nan 3.960 nan 0.000 0.296 78 G HA3 0.430 nan 3.960 nan 0.000 0.296 78 G C -3.538 171.344 174.900 -0.031 0.000 1.240 78 G CA 1.081 46.155 45.100 -0.044 0.000 0.872 78 G HN 0.411 8.688 8.290 -0.021 0.000 0.480 79 P HA 0.191 nan 4.420 nan 0.000 0.214 79 P C -1.617 175.673 177.300 -0.015 0.000 1.826 79 P CA -0.915 62.174 63.100 -0.019 0.000 0.977 79 P CB -1.353 30.337 31.700 -0.015 0.000 1.930 80 T N 2.625 117.169 114.554 -0.017 0.000 2.875 80 T HA 0.397 nan 4.350 nan 0.000 0.284 80 T C -0.981 173.710 174.700 -0.016 0.000 0.995 80 T CA -3.609 58.481 62.100 -0.017 0.000 1.060 80 T CB 1.159 70.017 68.868 -0.016 0.000 0.967 80 T HN -0.416 7.767 8.240 -0.019 0.045 0.476 81 P HA 0.193 nan 4.420 nan 0.000 0.249 81 P C -1.606 175.686 177.300 -0.014 0.000 1.229 81 P CA 0.386 63.478 63.100 -0.014 0.000 0.788 81 P CB 0.165 31.857 31.700 -0.013 0.000 1.072 82 V N -3.241 116.664 119.914 -0.014 0.000 2.971 82 V HA 0.195 nan 4.120 nan 0.000 0.309 82 V C -1.666 174.420 176.094 -0.013 0.000 1.130 82 V CA -2.213 60.079 62.300 -0.013 0.000 0.964 82 V CB 2.907 34.722 31.823 -0.013 0.000 1.029 82 V HN -0.739 7.384 8.190 -0.015 0.057 0.427 83 N N 1.308 120.001 118.700 -0.011 0.000 2.488 83 N HA 0.289 nan 4.740 nan 0.000 0.274 83 N C -1.258 174.247 175.510 -0.009 0.000 1.111 83 N CA 0.431 53.475 53.050 -0.010 0.000 0.974 83 N CB 1.313 39.794 38.487 -0.010 0.000 1.089 83 N HN 0.371 8.744 8.380 -0.010 0.000 0.465 84 I N 4.372 124.937 120.570 -0.008 0.000 2.418 84 I HA 0.426 nan 4.170 nan 0.000 0.287 84 I C -1.274 174.840 176.117 -0.004 0.000 1.008 84 I CA -0.864 60.431 61.300 -0.008 0.000 1.104 84 I CB 2.725 40.718 38.000 -0.012 0.000 1.264 84 I HN 0.501 8.706 8.210 -0.007 0.000 0.438 85 I N 8.027 128.595 120.570 -0.003 0.000 2.337 85 I HA 0.345 nan 4.170 nan 0.000 0.291 85 I C -0.633 175.483 176.117 -0.003 0.000 1.046 85 I CA -2.438 58.861 61.300 -0.000 0.000 1.324 85 I CB -1.639 36.362 38.000 0.001 0.000 1.409 85 I HN 0.617 8.824 8.210 -0.005 0.000 0.494 86 G N 4.975 113.775 108.800 -0.000 0.000 2.753 86 G HA2 0.616 nan 3.960 nan 0.000 0.285 86 G HA3 0.616 nan 3.960 nan 0.000 0.285 86 G C 0.290 175.189 174.900 -0.001 0.000 1.344 86 G CA -1.590 43.509 45.100 -0.003 0.000 1.050 86 G HN 0.314 8.607 8.290 0.004 0.000 0.532 87 R N 0.090 120.589 120.500 -0.001 0.000 2.159 87 R HA -0.470 nan 4.340 nan 0.000 0.237 87 R C 2.503 178.804 176.300 0.002 0.000 1.131 87 R CA 4.123 60.222 56.100 -0.001 0.000 0.982 87 R CB -0.158 30.142 30.300 -0.000 0.000 0.868 87 R HN 0.509 8.778 8.270 -0.002 0.000 0.453 88 N N -0.441 118.263 118.700 0.007 0.000 2.166 88 N HA -0.253 nan 4.740 nan 0.000 0.186 88 N C 1.894 177.410 175.510 0.009 0.000 1.019 88 N CA 3.078 56.134 53.050 0.011 0.000 0.856 88 N CB -0.658 37.840 38.487 0.018 0.000 0.993 88 N HN -0.493 7.867 8.380 0.008 0.024 0.426 89 L N -1.390 119.838 121.223 0.008 0.000 2.463 89 L HA 0.065 nan 4.340 nan 0.000 0.219 89 L C 1.503 178.371 176.870 -0.004 0.000 1.088 89 L CA 1.301 56.145 54.840 0.007 0.000 0.849 89 L CB 0.165 42.231 42.059 0.011 0.000 1.012 89 L HN -0.718 7.516 8.230 0.007 0.000 0.468 90 L N -0.683 120.535 121.223 -0.008 0.000 2.093 90 L HA -0.426 nan 4.340 nan 0.000 0.208 90 L C 1.886 178.742 176.870 -0.024 0.000 1.085 90 L CA 3.781 58.608 54.840 -0.021 0.000 0.755 90 L CB -0.557 41.491 42.059 -0.018 0.000 0.904 90 L HN -0.134 8.093 8.230 -0.004 0.000 0.435 91 T N -4.005 110.541 114.554 -0.014 0.000 2.904 91 T HA -0.285 nan 4.350 nan 0.000 0.267 91 T C 2.768 177.459 174.700 -0.015 0.000 1.059 91 T CA 3.343 65.434 62.100 -0.014 0.000 1.137 91 T CB -0.580 68.284 68.868 -0.006 0.000 0.879 91 T HN 0.022 8.257 8.240 -0.008 0.000 0.467 92 Q N 2.403 122.198 119.800 -0.009 0.000 2.084 92 Q HA -0.227 nan 4.340 nan 0.000 0.202 92 Q C 1.966 177.959 176.000 -0.011 0.000 0.978 92 Q CA 2.542 58.343 55.803 -0.003 0.000 0.844 92 Q CB -0.130 28.613 28.738 0.008 0.000 0.898 92 Q HN -0.205 8.062 8.270 -0.005 0.000 0.426 93 I N -8.540 112.010 120.570 -0.032 0.000 3.646 93 I HA 0.167 nan 4.170 nan 0.000 0.301 93 I C 0.219 176.265 176.117 -0.117 0.000 1.276 93 I CA -0.260 60.992 61.300 -0.079 0.000 1.254 93 I CB -0.263 37.655 38.000 -0.136 0.000 1.020 93 I HN -0.566 7.626 8.210 -0.030 0.000 0.473 94 G N -0.492 108.267 108.800 -0.069 0.000 2.147 94 G HA2 -0.475 nan 3.960 nan 0.000 0.244 94 G HA3 -0.475 nan 3.960 nan 0.000 0.244 94 G C -1.179 173.681 174.900 -0.066 0.000 1.005 94 G CA 0.140 45.205 45.100 -0.059 0.000 0.713 94 G HN -0.378 7.673 8.290 -0.046 0.212 0.515 95 C N -1.443 117.815 119.300 -0.071 0.000 2.637 95 C HA 0.154 nan 4.460 nan 0.000 0.418 95 C C -0.283 174.688 174.990 -0.032 0.000 1.319 95 C CA 0.817 59.800 59.018 -0.058 0.000 1.949 95 C CB -0.509 27.195 27.740 -0.060 0.000 2.639 95 C HN -0.394 7.795 8.230 -0.068 0.000 0.594 96 T N 4.854 119.395 114.554 -0.022 0.000 2.901 96 T HA 0.215 nan 4.350 nan 0.000 0.293 96 T C -1.452 173.252 174.700 0.006 0.000 1.084 96 T CA -0.807 61.288 62.100 -0.009 0.000 1.008 96 T CB 1.740 70.600 68.868 -0.012 0.000 1.170 96 T HN -0.105 8.120 8.240 -0.024 0.000 0.509 97 L N 1.002 122.241 121.223 0.026 0.000 2.295 97 L HA 0.386 nan 4.340 nan 0.000 0.285 97 L C -0.584 176.339 176.870 0.087 0.000 1.035 97 L CA -0.496 54.384 54.840 0.066 0.000 0.806 97 L CB 0.674 42.795 42.059 0.104 0.000 1.214 97 L HN -0.059 8.184 8.230 0.023 0.000 0.426 98 N N 3.631 122.399 118.700 0.113 0.000 2.296 98 N HA 0.346 nan 4.740 nan 0.000 0.294 98 N C -1.458 174.180 175.510 0.214 0.000 1.033 98 N CA -0.061 53.039 53.050 0.083 0.000 0.839 98 N CB 2.085 40.595 38.487 0.039 0.000 1.395 98 N HN 0.122 8.573 8.380 0.119 0.000 0.479 99 F N 0.000 119.941 119.950 -0.015 0.000 2.286 99 F HA 0.000 nan 4.527 nan 0.000 0.279 99 F CA 0.000 57.992 58.000 -0.013 0.000 1.383 99 F CB 0.000 38.987 39.000 -0.022 0.000 1.145 99 F HN 0.000 8.202 8.300 -0.164 0.000 0.574