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 1t3r_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD 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 0.000 177.335 177.300 0.058 0.000 1.155 1 P CA 0.000 63.139 63.100 0.064 0.000 0.800 1 P CB 0.000 31.723 31.700 0.038 0.000 0.726 2 Q N 0.889 120.718 119.800 0.048 0.000 2.278 2 Q HA 0.651 4.991 4.340 0.001 0.000 0.257 2 Q C -0.992 175.037 176.000 0.047 0.000 0.928 2 Q CA -0.534 55.297 55.803 0.046 0.000 0.932 2 Q CB 0.718 29.485 28.738 0.048 0.000 1.221 2 Q HN 0.382 nan 8.270 nan 0.000 0.434 3 I N 4.280 124.874 120.570 0.040 0.000 2.410 3 I HA 0.248 4.419 4.170 0.001 0.000 0.286 3 I C 0.419 176.551 176.117 0.026 0.000 1.009 3 I CA -0.737 60.585 61.300 0.036 0.000 1.111 3 I CB 1.791 39.805 38.000 0.023 0.000 1.262 3 I HN 0.727 nan 8.210 nan 0.000 0.443 4 T N 3.543 118.130 114.554 0.055 0.000 2.732 4 T HA 0.474 4.825 4.350 0.001 0.000 0.287 4 T C 0.446 175.116 174.700 -0.051 0.000 0.993 4 T CA -0.445 61.664 62.100 0.015 0.000 0.966 4 T CB 1.232 70.229 68.868 0.215 0.000 1.047 4 T HN 0.500 nan 8.240 nan 0.000 0.527 5 L N -0.636 120.442 121.223 -0.242 0.000 3.267 5 L HA 0.282 4.623 4.340 0.001 0.000 0.289 5 L C 1.374 178.080 176.870 -0.275 0.000 1.260 5 L CA -0.545 54.147 54.840 -0.247 0.000 1.034 5 L CB 0.116 42.002 42.059 -0.287 0.000 1.413 5 L HN 0.704 nan 8.230 nan 0.000 0.594 6 W N 1.943 123.240 121.300 -0.005 0.000 2.519 6 W HA 0.014 4.675 4.660 0.002 0.000 0.266 6 W C 1.218 177.733 176.519 -0.007 0.000 1.253 6 W CA 0.573 57.914 57.345 -0.007 0.000 1.274 6 W CB -0.054 29.403 29.460 -0.005 0.000 1.114 6 W HN 0.116 nan 8.180 nan 0.000 0.596 7 K N 0.802 121.282 120.400 0.135 0.000 2.306 7 K HA 0.549 4.870 4.320 0.001 0.000 0.236 7 K C 0.054 176.670 176.600 0.027 0.000 1.013 7 K CA -0.902 55.430 56.287 0.077 0.000 0.857 7 K CB 0.588 33.134 32.500 0.077 0.000 1.214 7 K HN -0.073 nan 8.250 nan 0.000 0.449 8 R N 1.732 122.241 120.500 0.015 0.000 2.570 8 R HA 0.124 4.464 4.340 0.001 0.000 0.277 8 R C -1.897 174.403 176.300 0.000 0.000 1.039 8 R CA -1.194 54.906 56.100 -0.001 0.000 1.065 8 R CB 0.490 30.789 30.300 -0.002 0.000 0.964 8 R HN 0.506 nan 8.270 nan 0.000 0.428 9 P HA 0.092 nan 4.420 nan 0.000 0.231 9 P C -0.774 176.523 177.300 -0.005 0.000 1.811 9 P CA 0.087 63.184 63.100 -0.005 0.000 1.051 9 P CB 0.115 31.809 31.700 -0.011 0.000 1.951 10 L N 2.757 123.978 121.223 -0.003 0.000 2.305 10 L HA 0.456 4.797 4.340 0.001 0.000 0.281 10 L C 0.880 177.745 176.870 -0.008 0.000 1.085 10 L CA -0.675 54.161 54.840 -0.006 0.000 0.813 10 L CB 1.398 43.454 42.059 -0.005 0.000 1.157 10 L HN 0.115 nan 8.230 nan 0.000 0.436 11 V N -0.634 119.272 119.914 -0.013 0.000 3.130 11 V HA 0.604 4.725 4.120 0.001 0.000 0.310 11 V C -0.132 175.949 176.094 -0.021 0.000 1.158 11 V CA -0.639 61.650 62.300 -0.018 0.000 1.029 11 V CB 1.969 33.778 31.823 -0.023 0.000 1.057 11 V HN 0.620 nan 8.190 nan 0.000 0.436 12 T N 4.414 118.952 114.554 -0.026 0.000 2.817 12 T HA 0.665 5.015 4.350 0.001 0.000 0.293 12 T C 0.032 174.714 174.700 -0.030 0.000 0.964 12 T CA 0.127 62.211 62.100 -0.027 0.000 1.085 12 T CB 0.527 69.379 68.868 -0.026 0.000 0.921 12 T HN 0.963 nan 8.240 nan 0.000 0.502 13 I N 0.246 120.800 120.570 -0.026 0.000 2.910 13 I HA 0.775 4.945 4.170 0.001 0.000 0.310 13 I C -0.418 175.684 176.117 -0.025 0.000 1.043 13 I CA -1.444 59.841 61.300 -0.025 0.000 1.053 13 I CB 2.122 40.109 38.000 -0.021 0.000 1.242 13 I HN 0.356 nan 8.210 nan 0.000 0.452 14 R N 4.216 124.703 120.500 -0.022 0.000 2.480 14 R HA 0.777 5.117 4.340 0.001 0.000 0.306 14 R C -1.620 174.666 176.300 -0.023 0.000 0.958 14 R CA -0.725 55.362 56.100 -0.022 0.000 0.861 14 R CB 1.894 32.184 30.300 -0.018 0.000 1.171 14 R HN 0.874 nan 8.270 nan 0.000 0.445 15 I N 1.998 122.549 120.570 -0.032 0.000 2.722 15 I HA 0.303 4.473 4.170 0.001 0.000 0.292 15 I C 0.460 176.547 176.117 -0.051 0.000 1.267 15 I CA 0.048 61.323 61.300 -0.041 0.000 1.036 15 I CB 2.085 40.053 38.000 -0.052 0.000 1.281 15 I HN 0.843 nan 8.210 nan 0.000 0.423 16 G N 4.385 113.153 108.800 -0.053 0.000 2.269 16 G HA2 -0.143 3.818 3.960 0.001 0.000 0.277 16 G HA3 -0.143 3.818 3.960 0.001 0.000 0.277 16 G C 1.095 175.972 174.900 -0.038 0.000 1.008 16 G CA 0.902 45.969 45.100 -0.054 0.000 0.774 16 G HN 2.140 nan 8.290 nan 0.000 0.511 17 G N -2.573 106.210 108.800 -0.029 0.000 2.234 17 G HA2 -0.208 3.753 3.960 0.001 0.000 0.235 17 G HA3 -0.208 3.753 3.960 0.001 0.000 0.235 17 G C 0.274 175.160 174.900 -0.023 0.000 0.997 17 G CA 0.925 46.012 45.100 -0.022 0.000 0.623 17 G HN 1.077 nan 8.290 nan 0.000 0.514 18 Q N 0.013 119.795 119.800 -0.030 0.000 2.226 18 Q HA 0.716 5.057 4.340 0.001 0.000 0.256 18 Q C 0.277 176.260 176.000 -0.028 0.000 0.962 18 Q CA -0.517 55.269 55.803 -0.029 0.000 0.887 18 Q CB 1.873 30.590 28.738 -0.034 0.000 1.282 18 Q HN 0.444 nan 8.270 nan 0.000 0.449 19 L N 1.325 122.534 121.223 -0.025 0.000 2.325 19 L HA 0.525 4.866 4.340 0.001 0.000 0.279 19 L C 0.179 177.034 176.870 -0.025 0.000 1.054 19 L CA -0.312 54.514 54.840 -0.024 0.000 0.804 19 L CB 0.804 42.851 42.059 -0.021 0.000 1.200 19 L HN 0.359 nan 8.230 nan 0.000 0.436 20 K N 1.392 121.776 120.400 -0.025 0.000 2.522 20 K HA 0.400 4.720 4.320 0.001 0.000 0.275 20 K C -1.389 175.197 176.600 -0.022 0.000 1.006 20 K CA -0.906 55.366 56.287 -0.025 0.000 0.890 20 K CB 2.646 35.128 32.500 -0.029 0.000 1.475 20 K HN 0.453 nan 8.250 nan 0.000 0.441 21 E N 0.973 121.160 120.200 -0.020 0.000 2.134 21 E HA 0.552 4.903 4.350 0.001 0.000 0.278 21 E C -1.599 174.990 176.600 -0.018 0.000 0.959 21 E CA -0.560 55.829 56.400 -0.018 0.000 0.783 21 E CB 1.337 31.028 29.700 -0.015 0.000 1.095 21 E HN 0.613 nan 8.360 nan 0.000 0.399 22 A N 4.028 126.838 122.820 -0.017 0.000 2.469 22 A HA 0.563 4.884 4.320 0.001 0.000 0.299 22 A C -1.635 175.941 177.584 -0.014 0.000 1.098 22 A CA -0.806 51.221 52.037 -0.016 0.000 0.737 22 A CB 1.331 20.321 19.000 -0.017 0.000 1.312 22 A HN 0.598 nan 8.150 nan 0.000 0.414 23 L N 1.592 122.807 121.223 -0.014 0.000 2.264 23 L HA 0.509 4.850 4.340 0.001 0.000 0.289 23 L C -0.685 176.178 176.870 -0.012 0.000 1.044 23 L CA -0.229 54.603 54.840 -0.013 0.000 0.807 23 L CB 0.623 42.672 42.059 -0.016 0.000 1.192 23 L HN 0.584 nan 8.230 nan 0.000 0.425 24 L N 5.077 126.294 121.223 -0.010 0.000 2.433 24 L HA 0.240 4.581 4.340 0.001 0.000 0.275 24 L C -0.336 176.527 176.870 -0.011 0.000 1.128 24 L CA 0.106 54.942 54.840 -0.006 0.000 0.875 24 L CB 0.165 42.223 42.059 -0.001 0.000 1.171 24 L HN 0.602 nan 8.230 nan 0.000 0.463 25 D N 2.018 122.412 120.400 -0.010 0.000 2.408 25 D HA 0.097 4.737 4.640 0.001 0.000 0.261 25 D C 1.142 177.434 176.300 -0.013 0.000 1.190 25 D CA -0.386 53.605 54.000 -0.016 0.000 0.910 25 D CB 1.294 42.083 40.800 -0.018 0.000 1.097 25 D HN 0.581 nan 8.370 nan 0.000 0.522 26 T N -0.534 114.011 114.554 -0.014 0.000 3.007 26 T HA 0.018 4.369 4.350 0.001 0.000 0.270 26 T C 1.724 176.417 174.700 -0.012 0.000 1.107 26 T CA 0.709 62.803 62.100 -0.009 0.000 1.118 26 T CB 0.063 68.926 68.868 -0.007 0.000 0.889 26 T HN 0.282 nan 8.240 nan 0.000 0.506 27 G N 0.671 109.460 108.800 -0.019 0.000 2.920 27 G HA2 0.482 4.443 3.960 0.001 0.000 0.208 27 G HA3 0.482 4.443 3.960 0.001 0.000 0.208 27 G C 0.427 175.314 174.900 -0.022 0.000 1.159 27 G CA 0.014 45.101 45.100 -0.021 0.000 0.784 27 G HN 0.814 nan 8.290 nan 0.000 0.535 28 A N 0.429 123.237 122.820 -0.019 0.000 2.260 28 A HA 0.530 4.850 4.320 0.001 0.000 0.314 28 A C 0.701 178.278 177.584 -0.012 0.000 1.257 28 A CA -0.502 51.523 52.037 -0.020 0.000 0.871 28 A CB 0.865 19.854 19.000 -0.020 0.000 1.166 28 A HN 0.053 nan 8.150 nan 0.000 0.522 29 D N 0.939 121.332 120.400 -0.011 0.000 2.144 29 D HA -0.050 4.591 4.640 0.001 0.000 0.200 29 D C -0.107 176.194 176.300 0.002 0.000 0.978 29 D CA 1.533 55.532 54.000 -0.003 0.000 0.833 29 D CB 0.207 41.007 40.800 -0.000 0.000 0.961 29 D HN 0.600 nan 8.370 nan 0.000 0.470 30 D N -0.328 120.071 120.400 -0.001 0.000 2.340 30 D HA 0.237 4.878 4.640 0.001 0.000 0.240 30 D C -0.326 175.975 176.300 0.002 0.000 1.001 30 D CA -0.298 53.705 54.000 0.005 0.000 0.888 30 D CB 1.683 42.487 40.800 0.008 0.000 1.310 30 D HN -0.262 nan 8.370 nan 0.000 0.474 31 T N 0.719 115.279 114.554 0.010 0.000 2.780 31 T HA 0.407 4.758 4.350 0.001 0.000 0.294 31 T C -0.039 174.666 174.700 0.008 0.000 0.949 31 T CA -0.403 61.701 62.100 0.007 0.000 1.074 31 T CB 0.649 69.524 68.868 0.011 0.000 0.910 31 T HN 0.042 nan 8.240 nan 0.000 0.501 32 V N 5.649 125.562 119.914 -0.003 0.000 2.525 32 V HA 0.485 4.606 4.120 0.001 0.000 0.299 32 V C -0.344 175.742 176.094 -0.013 0.000 1.034 32 V CA -0.883 61.414 62.300 -0.005 0.000 0.863 32 V CB 1.455 33.270 31.823 -0.013 0.000 0.999 32 V HN 0.728 nan 8.190 nan 0.000 0.423 33 L N 2.970 124.184 121.223 -0.016 0.000 2.334 33 L HA 0.605 4.945 4.340 0.001 0.000 0.273 33 L C 0.507 177.358 176.870 -0.032 0.000 1.013 33 L CA -0.764 54.059 54.840 -0.028 0.000 0.816 33 L CB 2.046 44.081 42.059 -0.041 0.000 1.278 33 L HN 0.604 nan 8.230 nan 0.000 0.431 34 E N 0.717 120.897 120.200 -0.034 0.000 2.425 34 E HA -0.036 4.315 4.350 0.001 0.000 0.258 34 E C -0.350 176.223 176.600 -0.045 0.000 1.151 34 E CA -0.283 56.096 56.400 -0.036 0.000 0.958 34 E CB 0.502 30.183 29.700 -0.031 0.000 0.968 34 E HN 0.375 nan 8.360 nan 0.000 0.451 35 E N 2.197 122.370 120.200 -0.045 0.000 2.765 35 E HA -0.078 4.273 4.350 0.001 0.000 0.256 35 E C -0.705 175.859 176.600 -0.060 0.000 0.935 35 E CA 0.957 57.324 56.400 -0.055 0.000 0.954 35 E CB -0.037 29.634 29.700 -0.047 0.000 0.908 35 E HN 0.448 nan 8.360 nan 0.000 0.500 36 M N 1.831 121.384 119.600 -0.079 0.000 2.732 36 M HA 0.430 4.911 4.480 0.001 0.000 0.272 36 M C -1.436 174.798 176.300 -0.109 0.000 1.203 36 M CA -0.881 54.367 55.300 -0.087 0.000 0.841 36 M CB 1.482 34.024 32.600 -0.097 0.000 1.685 36 M HN 0.181 nan 8.290 nan 0.000 0.492 37 N N 1.090 119.734 118.700 -0.094 0.000 2.499 37 N HA 0.740 5.480 4.740 0.001 0.000 0.281 37 N C -1.531 173.883 175.510 -0.159 0.000 1.098 37 N CA -0.462 52.534 53.050 -0.091 0.000 0.979 37 N CB 1.455 39.920 38.487 -0.038 0.000 1.121 37 N HN 0.445 nan 8.380 nan 0.000 0.466 38 L N 2.206 123.287 121.223 -0.236 0.000 2.388 38 L HA 0.616 4.957 4.340 0.001 0.000 0.264 38 L C -2.225 174.607 176.870 -0.064 0.000 0.998 38 L CA -2.014 52.641 54.840 -0.309 0.000 0.817 38 L CB 1.983 43.542 42.059 -0.834 0.000 1.338 38 L HN 0.352 nan 8.230 nan 0.000 0.414 39 P HA 0.481 nan 4.420 nan 0.000 0.274 39 P C -0.026 177.400 177.300 0.209 0.000 1.231 39 P CA 0.132 63.292 63.100 0.100 0.000 0.790 39 P CB 0.987 32.719 31.700 0.053 0.000 0.951 40 G N -1.138 107.792 108.800 0.216 0.000 2.631 40 G HA2 0.272 4.233 3.960 0.001 0.000 0.504 40 G HA3 0.272 4.233 3.960 0.001 0.000 0.504 40 G C -0.406 174.645 174.900 0.251 0.000 1.306 40 G CA -0.368 44.854 45.100 0.203 0.000 0.897 40 G HN 0.658 nan 8.290 nan 0.000 0.520 41 K N -0.130 120.353 120.400 0.137 0.000 2.295 41 K HA 0.618 4.938 4.320 0.001 0.000 0.270 41 K C 0.473 177.089 176.600 0.027 0.000 1.011 41 K CA 0.910 57.208 56.287 0.019 0.000 0.953 41 K CB 0.376 32.852 32.500 -0.039 0.000 0.956 41 K HN 1.870 nan 8.250 nan 0.000 0.477 42 W N -1.830 119.325 121.300 -0.243 0.000 3.029 42 W HA 0.754 5.414 4.660 0.001 0.000 0.339 42 W C -0.436 175.931 176.519 -0.253 0.000 1.198 42 W CA -0.775 56.296 57.345 -0.456 0.000 1.148 42 W CB 0.514 29.353 29.460 -1.034 0.000 1.451 42 W HN 0.818 nan 8.180 nan 0.000 0.564 43 K N 1.619 122.058 120.400 0.065 0.000 2.259 43 K HA 0.697 5.018 4.320 0.001 0.000 0.252 43 K C -3.059 173.693 176.600 0.254 0.000 0.936 43 K CA -1.736 54.562 56.287 0.019 0.000 0.810 43 K CB 0.930 33.424 32.500 -0.010 0.000 1.143 43 K HN 0.293 nan 8.250 nan 0.000 0.427 44 P HA 0.329 nan 4.420 nan 0.000 0.271 44 P C -0.854 176.524 177.300 0.131 0.000 1.220 44 P CA -0.231 63.018 63.100 0.249 0.000 0.768 44 P CB 0.731 32.543 31.700 0.185 0.000 0.848 45 K N 2.463 122.934 120.400 0.118 0.000 2.495 45 K HA 0.610 4.930 4.320 0.001 0.000 0.268 45 K C -0.522 176.135 176.600 0.095 0.000 1.008 45 K CA -0.739 55.601 56.287 0.090 0.000 0.882 45 K CB 2.164 34.712 32.500 0.079 0.000 1.443 45 K HN 0.440 nan 8.250 nan 0.000 0.447 46 M N 2.009 121.674 119.600 0.109 0.000 2.464 46 M HA 0.564 5.045 4.480 0.001 0.000 0.308 46 M C -0.362 176.050 176.300 0.187 0.000 1.127 46 M CA -0.910 54.486 55.300 0.160 0.000 0.913 46 M CB 2.045 34.760 32.600 0.191 0.000 1.689 46 M HN 0.576 nan 8.290 nan 0.000 0.445 47 I N -1.221 119.436 120.570 0.146 0.000 2.934 47 I HA 1.029 5.200 4.170 0.001 0.000 0.306 47 I C -0.446 175.476 176.117 -0.325 0.000 1.110 47 I CA -0.894 60.413 61.300 0.012 0.000 1.019 47 I CB 2.324 40.303 38.000 -0.035 0.000 1.227 47 I HN 0.657 nan 8.210 nan 0.000 0.434 48 G N 1.037 109.393 108.800 -0.740 0.000 2.420 48 G HA2 0.736 4.697 3.960 0.001 0.000 0.331 48 G HA3 0.736 4.697 3.960 0.001 0.000 0.331 48 G C -0.670 173.901 174.900 -0.548 0.000 1.168 48 G CA -0.544 43.783 45.100 -1.288 0.000 0.936 48 G HN 1.085 nan 8.290 nan 0.000 0.479 49 G N -0.180 108.372 108.800 -0.413 0.000 3.222 49 G HA2 0.426 4.387 3.960 0.001 0.000 0.263 49 G HA3 0.426 4.387 3.960 0.001 0.000 0.263 49 G C 0.820 175.625 174.900 -0.158 0.000 1.312 49 G CA -0.604 44.367 45.100 -0.214 0.000 0.934 49 G HN 0.606 nan 8.290 nan 0.000 0.577 50 I N 0.070 120.582 120.570 -0.097 0.000 2.361 50 I HA -0.025 4.146 4.170 0.001 0.000 0.251 50 I C 2.134 178.223 176.117 -0.046 0.000 1.133 50 I CA 1.659 62.922 61.300 -0.061 0.000 1.413 50 I CB 0.126 38.100 38.000 -0.043 0.000 1.073 50 I HN 0.489 nan 8.210 nan 0.000 0.424 51 G N -0.282 108.487 108.800 -0.052 0.000 3.126 51 G HA2 0.485 4.446 3.960 0.001 0.000 0.224 51 G HA3 0.485 4.446 3.960 0.001 0.000 0.224 51 G C 0.485 175.381 174.900 -0.007 0.000 1.142 51 G CA 0.451 45.538 45.100 -0.023 0.000 0.759 51 G HN 0.651 nan 8.290 nan 0.000 0.550 52 G N -0.684 108.094 108.800 -0.036 0.000 2.298 52 G HA2 0.131 4.092 3.960 0.001 0.000 0.309 52 G HA3 0.131 4.092 3.960 0.001 0.000 0.309 52 G C -1.207 173.621 174.900 -0.119 0.000 1.279 52 G CA -1.095 44.032 45.100 0.046 0.000 1.042 52 G HN 0.172 nan 8.290 nan 0.000 0.480 53 F N 0.851 120.802 119.950 0.003 0.000 2.458 53 F HA 0.815 5.342 4.527 0.001 0.000 0.330 53 F C 1.050 176.853 175.800 0.004 0.000 1.082 53 F CA -0.327 57.676 58.000 0.005 0.000 0.995 53 F CB 1.774 40.777 39.000 0.006 0.000 1.170 53 F HN 0.643 nan 8.300 nan 0.000 0.478 54 I N -1.053 119.588 120.570 0.119 0.000 3.042 54 I HA 0.614 4.785 4.170 0.001 0.000 0.310 54 I C -1.398 174.776 176.117 0.096 0.000 1.117 54 I CA -1.257 60.091 61.300 0.081 0.000 1.003 54 I CB 2.366 40.377 38.000 0.018 0.000 1.228 54 I HN 0.382 nan 8.210 nan 0.000 0.443 55 K N 3.139 123.581 120.400 0.069 0.000 2.201 55 K HA 0.634 4.954 4.320 0.001 0.000 0.278 55 K C -0.606 176.013 176.600 0.031 0.000 1.027 55 K CA -0.666 55.657 56.287 0.061 0.000 0.909 55 K CB 1.927 34.461 32.500 0.056 0.000 1.062 55 K HN 0.575 nan 8.250 nan 0.000 0.465 56 V N -0.432 119.502 119.914 0.034 0.000 3.102 56 V HA 0.572 4.693 4.120 0.001 0.000 0.312 56 V C -0.779 175.310 176.094 -0.007 0.000 1.135 56 V CA -1.352 60.950 62.300 0.004 0.000 1.022 56 V CB 1.913 33.748 31.823 0.020 0.000 1.056 56 V HN 0.668 nan 8.190 nan 0.000 0.436 57 R N 1.676 122.122 120.500 -0.089 0.000 2.255 57 R HA 0.470 4.811 4.340 0.001 0.000 0.326 57 R C -0.658 175.622 176.300 -0.034 0.000 0.986 57 R CA -0.409 55.588 56.100 -0.171 0.000 0.847 57 R CB 1.728 31.606 30.300 -0.702 0.000 1.111 57 R HN 0.894 nan 8.270 nan 0.000 0.452 58 Q N 3.591 123.403 119.800 0.020 0.000 2.331 58 Q HA 0.197 4.537 4.340 0.001 0.000 0.257 58 Q C -1.429 174.564 176.000 -0.013 0.000 0.957 58 Q CA -0.464 55.373 55.803 0.055 0.000 0.923 58 Q CB 0.682 29.462 28.738 0.069 0.000 1.212 58 Q HN 0.496 nan 8.270 nan 0.000 0.443 59 Y N 2.356 122.721 120.300 0.108 0.000 2.341 59 Y HA 0.319 4.870 4.550 0.001 0.000 0.337 59 Y C -0.091 175.852 175.900 0.071 0.000 1.014 59 Y CA -0.725 57.440 58.100 0.109 0.000 1.111 59 Y CB 1.394 39.901 38.460 0.079 0.000 1.194 59 Y HN 0.576 nan 8.280 nan 0.000 0.462 60 D N 1.726 122.238 120.400 0.186 0.000 2.268 60 D HA 0.151 4.792 4.640 0.001 0.000 0.249 60 D C -0.203 176.161 176.300 0.107 0.000 1.008 60 D CA -0.455 53.616 54.000 0.118 0.000 0.939 60 D CB 1.481 42.328 40.800 0.077 0.000 1.170 60 D HN 0.615 nan 8.370 nan 0.000 0.468 61 Q N 0.145 119.991 119.800 0.076 0.000 2.453 61 Q HA -0.171 4.169 4.340 0.001 0.000 0.294 61 Q C -0.877 175.159 176.000 0.059 0.000 1.295 61 Q CA 0.280 56.117 55.803 0.058 0.000 0.853 61 Q CB -0.592 28.176 28.738 0.049 0.000 1.193 61 Q HN 0.342 nan 8.270 nan 0.000 0.461 62 I N 1.487 122.094 120.570 0.061 0.000 2.342 62 I HA 0.312 4.483 4.170 0.001 0.000 0.291 62 I C -1.974 174.157 176.117 0.023 0.000 1.010 62 I CA -2.294 59.032 61.300 0.042 0.000 1.308 62 I CB 0.754 38.775 38.000 0.035 0.000 1.400 62 I HN 0.017 nan 8.210 nan 0.000 0.488 63 P HA 0.213 nan 4.420 nan 0.000 0.276 63 P C -0.796 176.505 177.300 0.002 0.000 1.243 63 P CA -0.042 63.065 63.100 0.011 0.000 0.768 63 P CB 0.782 32.488 31.700 0.010 0.000 0.856 64 V N 3.190 123.108 119.914 0.007 0.000 2.623 64 V HA 0.302 4.423 4.120 0.001 0.000 0.304 64 V C -0.103 175.996 176.094 0.009 0.000 1.054 64 V CA -0.626 61.675 62.300 0.001 0.000 0.882 64 V CB 1.992 33.816 31.823 0.001 0.000 1.002 64 V HN 0.453 nan 8.190 nan 0.000 0.424 65 E N 4.409 124.611 120.200 0.003 0.000 2.134 65 E HA 0.621 4.972 4.350 0.001 0.000 0.278 65 E C -1.302 175.293 176.600 -0.008 0.000 0.959 65 E CA -0.515 55.889 56.400 0.006 0.000 0.783 65 E CB 1.191 30.891 29.700 -0.001 0.000 1.095 65 E HN 0.656 nan 8.360 nan 0.000 0.399 66 I N 4.630 125.197 120.570 -0.005 0.000 2.382 66 I HA 0.174 4.345 4.170 0.001 0.000 0.285 66 I C -0.106 175.952 176.117 -0.098 0.000 1.007 66 I CA -0.811 60.473 61.300 -0.026 0.000 1.142 66 I CB 1.272 39.278 38.000 0.010 0.000 1.289 66 I HN 0.739 nan 8.210 nan 0.000 0.453 67 C N 5.177 124.408 119.300 -0.115 0.000 4.268 67 C HA -0.171 4.290 4.460 0.001 0.000 0.299 67 C C 1.640 176.455 174.990 -0.292 0.000 1.429 67 C CA 0.762 59.667 59.018 -0.188 0.000 2.018 67 C CB -2.497 25.107 27.740 -0.226 0.000 1.277 67 C HN 1.310 nan 8.230 nan 0.000 0.767 68 G N -1.561 107.133 108.800 -0.176 0.000 2.176 68 G HA2 -0.244 3.717 3.960 0.001 0.000 0.253 68 G HA3 -0.244 3.717 3.960 0.001 0.000 0.253 68 G C -0.224 174.646 174.900 -0.051 0.000 0.979 68 G CA 0.583 45.607 45.100 -0.127 0.000 0.641 68 G HN 0.891 nan 8.290 nan 0.000 0.530 69 H N 0.666 119.736 119.070 0.000 0.000 2.473 69 H HA 0.531 5.088 4.556 0.001 0.000 0.327 69 H C 0.143 175.471 175.328 0.001 0.000 1.105 69 H CA -0.703 55.346 56.048 0.001 0.000 1.280 69 H CB 1.039 30.802 29.762 0.002 0.000 1.450 69 H HN 0.120 nan 8.280 nan 0.000 0.492 70 K N 1.855 122.331 120.400 0.126 0.000 2.205 70 K HA 0.602 4.923 4.320 0.001 0.000 0.279 70 K C -0.725 175.906 176.600 0.051 0.000 1.027 70 K CA -0.537 55.789 56.287 0.065 0.000 0.932 70 K CB 1.438 33.965 32.500 0.044 0.000 1.032 70 K HN 0.588 nan 8.250 nan 0.000 0.466 71 A N 3.230 126.073 122.820 0.038 0.000 2.515 71 A HA 0.764 5.085 4.320 0.001 0.000 0.296 71 A C -1.084 176.514 177.584 0.024 0.000 1.094 71 A CA -0.841 51.214 52.037 0.029 0.000 0.718 71 A CB 0.996 20.015 19.000 0.031 0.000 1.307 71 A HN 0.688 nan 8.150 nan 0.000 0.408 72 I N 1.136 121.719 120.570 0.023 0.000 2.529 72 I HA 0.631 4.802 4.170 0.001 0.000 0.284 72 I C 0.340 176.474 176.117 0.027 0.000 1.088 72 I CA -0.164 61.150 61.300 0.024 0.000 1.062 72 I CB 1.952 39.965 38.000 0.023 0.000 1.218 72 I HN 0.982 nan 8.210 nan 0.000 0.442 73 G N 3.203 112.022 108.800 0.033 0.000 2.490 73 G HA2 0.367 4.328 3.960 0.001 0.000 0.308 73 G HA3 0.367 4.328 3.960 0.001 0.000 0.308 73 G C -1.246 173.685 174.900 0.050 0.000 1.286 73 G CA -0.449 44.674 45.100 0.038 0.000 0.825 73 G HN 0.269 nan 8.290 nan 0.000 0.479 74 T N 0.479 115.065 114.554 0.053 0.000 2.851 74 T HA 0.495 4.846 4.350 0.001 0.000 0.298 74 T C -0.171 174.571 174.700 0.070 0.000 0.977 74 T CA 0.085 62.228 62.100 0.072 0.000 1.126 74 T CB 1.185 70.091 68.868 0.062 0.000 0.916 74 T HN 0.514 nan 8.240 nan 0.000 0.529 75 V N 5.314 125.289 119.914 0.102 0.000 2.487 75 V HA 0.432 4.553 4.120 0.001 0.000 0.298 75 V C -0.132 176.046 176.094 0.141 0.000 1.028 75 V CA -0.903 61.448 62.300 0.086 0.000 0.860 75 V CB 1.590 33.438 31.823 0.043 0.000 0.991 75 V HN 0.717 nan 8.190 nan 0.000 0.427 76 L N 4.928 126.206 121.223 0.092 0.000 2.307 76 L HA 0.692 5.032 4.340 0.001 0.000 0.282 76 L C -0.620 176.290 176.870 0.067 0.000 1.051 76 L CA -0.775 54.120 54.840 0.092 0.000 0.804 76 L CB 1.794 43.883 42.059 0.050 0.000 1.197 76 L HN 0.332 nan 8.230 nan 0.000 0.431 77 V N 1.928 121.886 119.914 0.074 0.000 2.487 77 V HA 0.933 5.053 4.120 0.001 0.000 0.298 77 V C 0.329 176.409 176.094 -0.023 0.000 1.028 77 V CA -0.195 62.115 62.300 0.017 0.000 0.860 77 V CB 1.298 33.139 31.823 0.030 0.000 0.991 77 V HN 1.031 nan 8.190 nan 0.000 0.427 78 G N 5.323 114.105 108.800 -0.030 0.000 2.325 78 G HA2 0.402 4.363 3.960 0.001 0.000 0.295 78 G HA3 0.402 4.363 3.960 0.001 0.000 0.295 78 G C -3.179 171.704 174.900 -0.027 0.000 1.274 78 G CA -0.480 44.599 45.100 -0.034 0.000 0.857 78 G HN 0.385 nan 8.290 nan 0.000 0.499 79 P HA 0.210 nan 4.420 nan 0.000 0.220 79 P C 0.239 177.527 177.300 -0.021 0.000 1.806 79 P CA 0.239 63.328 63.100 -0.020 0.000 0.976 79 P CB -0.001 31.691 31.700 -0.013 0.000 1.952 80 T N 2.265 116.805 114.554 -0.024 0.000 2.913 80 T HA 0.197 4.548 4.350 0.001 0.000 0.297 80 T C -1.064 173.622 174.700 -0.024 0.000 1.029 80 T CA -1.834 60.250 62.100 -0.026 0.000 1.104 80 T CB 0.539 69.391 68.868 -0.027 0.000 0.964 80 T HN 0.075 nan 8.240 nan 0.000 0.532 81 P HA 0.068 nan 4.420 nan 0.000 0.218 81 P C 0.341 177.629 177.300 -0.020 0.000 1.149 81 P CA 0.602 63.690 63.100 -0.020 0.000 0.817 81 P CB 0.242 31.930 31.700 -0.021 0.000 0.785 82 V N -0.554 119.347 119.914 -0.021 0.000 3.147 82 V HA 0.332 4.453 4.120 0.001 0.000 0.306 82 V C -1.275 174.806 176.094 -0.021 0.000 1.209 82 V CA -1.133 61.155 62.300 -0.020 0.000 1.023 82 V CB 2.177 33.989 31.823 -0.018 0.000 1.059 82 V HN -0.180 nan 8.190 nan 0.000 0.435 83 N N 4.503 123.191 118.700 -0.021 0.000 2.447 83 N HA 0.313 5.054 4.740 0.001 0.000 0.263 83 N C -0.369 175.130 175.510 -0.019 0.000 1.226 83 N CA 0.440 53.477 53.050 -0.022 0.000 0.906 83 N CB 0.424 38.898 38.487 -0.023 0.000 1.060 83 N HN 0.731 nan 8.380 nan 0.000 0.468 84 I N -0.885 119.675 120.570 -0.018 0.000 2.545 84 I HA 0.479 4.650 4.170 0.001 0.000 0.292 84 I C -0.758 175.352 176.117 -0.011 0.000 1.040 84 I CA -0.986 60.305 61.300 -0.016 0.000 1.068 84 I CB 1.740 39.729 38.000 -0.019 0.000 1.251 84 I HN 0.050 nan 8.210 nan 0.000 0.424 85 I N 5.396 125.961 120.570 -0.009 0.000 2.297 85 I HA 0.449 4.620 4.170 0.001 0.000 0.291 85 I C 0.946 177.062 176.117 -0.001 0.000 1.033 85 I CA 0.076 61.374 61.300 -0.003 0.000 1.253 85 I CB 0.493 38.493 38.000 0.001 0.000 1.396 85 I HN 0.880 nan 8.210 nan 0.000 0.476 86 G N 5.700 114.500 108.800 0.001 0.000 2.537 86 G HA2 0.376 4.337 3.960 0.001 0.000 0.297 86 G HA3 0.376 4.337 3.960 0.001 0.000 0.297 86 G C 0.850 175.753 174.900 0.005 0.000 1.310 86 G CA -0.535 44.565 45.100 0.000 0.000 1.027 86 G HN 0.567 nan 8.290 nan 0.000 0.505 87 R N 0.116 120.619 120.500 0.005 0.000 2.152 87 R HA -0.119 4.222 4.340 0.001 0.000 0.232 87 R C 2.400 178.707 176.300 0.010 0.000 1.117 87 R CA 1.267 57.372 56.100 0.007 0.000 0.981 87 R CB -0.141 30.163 30.300 0.006 0.000 0.870 87 R HN 0.707 nan 8.270 nan 0.000 0.451 88 N N 1.367 120.075 118.700 0.012 0.000 2.149 88 N HA -0.201 4.540 4.740 0.001 0.000 0.188 88 N C 1.539 177.059 175.510 0.017 0.000 1.019 88 N CA 1.523 54.582 53.050 0.015 0.000 0.857 88 N CB -0.269 38.229 38.487 0.019 0.000 0.997 88 N HN 0.296 nan 8.380 nan 0.000 0.426 89 L N -0.169 121.065 121.223 0.017 0.000 2.357 89 L HA 0.194 4.535 4.340 0.001 0.000 0.211 89 L C 2.509 179.392 176.870 0.022 0.000 1.075 89 L CA 0.051 54.903 54.840 0.020 0.000 0.830 89 L CB -0.230 41.841 42.059 0.020 0.000 0.996 89 L HN -0.006 nan 8.230 nan 0.000 0.467 90 L N 0.299 121.534 121.223 0.020 0.000 2.079 90 L HA -0.189 4.151 4.340 0.001 0.000 0.210 90 L C 2.850 179.731 176.870 0.018 0.000 1.081 90 L CA 1.957 56.810 54.840 0.023 0.000 0.752 90 L CB -1.032 41.038 42.059 0.017 0.000 0.896 90 L HN 0.454 nan 8.230 nan 0.000 0.433 91 T N -3.407 111.154 114.554 0.012 0.000 2.821 91 T HA -0.219 4.131 4.350 0.001 0.000 0.267 91 T C 1.760 176.461 174.700 0.002 0.000 1.046 91 T CA 0.980 63.083 62.100 0.006 0.000 1.139 91 T CB -0.278 68.594 68.868 0.006 0.000 0.871 91 T HN 0.388 nan 8.240 nan 0.000 0.454 92 Q N 0.971 120.776 119.800 0.008 0.000 2.167 92 Q HA 0.074 4.415 4.340 0.001 0.000 0.202 92 Q C 2.406 178.405 176.000 -0.003 0.000 0.970 92 Q CA 1.429 57.235 55.803 0.005 0.000 0.855 92 Q CB -0.438 28.309 28.738 0.014 0.000 0.911 92 Q HN 0.851 nan 8.270 nan 0.000 0.438 93 I N -3.864 116.712 120.570 0.010 0.000 3.684 93 I HA 0.324 4.495 4.170 0.001 0.000 0.304 93 I C 0.844 176.926 176.117 -0.058 0.000 1.278 93 I CA 0.620 61.920 61.300 -0.000 0.000 1.272 93 I CB -0.024 38.048 38.000 0.121 0.000 1.029 93 I HN 0.161 nan 8.210 nan 0.000 0.458 94 G N 1.337 110.115 108.800 -0.037 0.000 2.137 94 G HA2 -0.294 3.666 3.960 0.001 0.000 0.237 94 G HA3 -0.294 3.666 3.960 0.001 0.000 0.237 94 G C 0.199 175.087 174.900 -0.019 0.000 1.002 94 G CA 0.039 45.112 45.100 -0.045 0.000 0.702 94 G HN 0.583 nan 8.290 nan 0.000 0.515 95 C N 2.260 121.563 119.300 0.005 0.000 2.499 95 C HA 0.808 5.269 4.460 0.001 0.000 0.386 95 C C 1.176 176.173 174.990 0.013 0.000 1.293 95 C CA 0.745 59.776 59.018 0.020 0.000 1.884 95 C CB -0.429 27.331 27.740 0.034 0.000 2.509 95 C HN 1.018 nan 8.230 nan 0.000 0.566 96 T N 4.603 119.165 114.554 0.014 0.000 2.916 96 T HA 0.638 4.989 4.350 0.001 0.000 0.292 96 T C -0.732 173.983 174.700 0.025 0.000 1.064 96 T CA -0.814 61.294 62.100 0.014 0.000 1.011 96 T CB 1.028 69.898 68.868 0.003 0.000 1.152 96 T HN 0.603 nan 8.240 nan 0.000 0.510 97 L N 1.947 123.192 121.223 0.036 0.000 2.325 97 L HA 0.567 4.908 4.340 0.001 0.000 0.279 97 L C 0.119 177.035 176.870 0.077 0.000 1.054 97 L CA -0.853 54.028 54.840 0.069 0.000 0.804 97 L CB 0.930 43.049 42.059 0.099 0.000 1.200 97 L HN 0.681 nan 8.230 nan 0.000 0.436 98 N N 3.194 121.961 118.700 0.111 0.000 2.336 98 N HA 0.623 5.364 4.740 0.001 0.000 0.290 98 N C -1.249 174.378 175.510 0.194 0.000 1.058 98 N CA -0.325 52.761 53.050 0.060 0.000 0.865 98 N CB 2.839 41.337 38.487 0.019 0.000 1.581 98 N HN 0.436 nan 8.380 nan 0.000 0.480 99 F N 0.000 119.940 119.950 -0.016 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 -0.016 0.000 1.383 99 F CB 0.000 38.983 39.000 -0.029 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574