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 2x9r_1_E DATA FIRST_RESID 5 DATA SEQUENCE DFEEKMILIR RTARMQAGGR RFRFGALVVV GDRQGRVGLG FGKAPEVPLA DATA SEQUENCE VQKAGYYARR NMVEVPLQNG TIPHEIEVEF GASKIVLKPA APGTGVIAGA DATA SEQUENCE VPRAILELAG VTDILTKELG SRNPINIAYA TMEALRQLRT KADVERLRKG DATA SEQUENCE E 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.144 176.300 -0.260 0.000 2.045 5 D CA 0.000 53.888 54.000 -0.187 0.000 0.868 5 D CB 0.000 40.715 40.800 -0.141 0.000 0.688 6 F N 0.722 120.681 119.950 0.016 0.000 2.410 6 F HA 0.424 4.951 4.527 0.000 0.000 0.324 6 F C 2.174 177.985 175.800 0.018 0.000 1.093 6 F CA -0.865 57.144 58.000 0.016 0.000 1.028 6 F CB 0.544 39.554 39.000 0.018 0.000 1.309 6 F HN -0.088 nan 8.300 nan 0.000 0.499 7 E N 0.403 120.742 120.200 0.231 0.000 2.012 7 E HA -0.224 4.126 4.350 0.000 0.000 0.211 7 E C -0.184 176.486 176.600 0.117 0.000 1.029 7 E CA 2.100 58.578 56.400 0.130 0.000 0.867 7 E CB -0.199 29.563 29.700 0.103 0.000 0.790 7 E HN 0.537 nan 8.360 nan 0.000 0.482 8 E N -0.661 119.605 120.200 0.110 0.000 5.797 8 E HA -0.175 4.175 4.350 0.000 0.000 0.179 8 E C -1.241 175.398 176.600 0.066 0.000 1.242 8 E CA 0.130 56.582 56.400 0.087 0.000 1.321 8 E CB -0.761 29.000 29.700 0.101 0.000 0.988 8 E HN 0.044 nan 8.360 nan 0.000 0.340 9 K N 3.949 124.382 120.400 0.055 0.000 2.240 9 K HA 0.365 4.685 4.320 0.000 0.000 0.271 9 K C 0.141 176.771 176.600 0.049 0.000 1.018 9 K CA -0.535 55.780 56.287 0.046 0.000 0.874 9 K CB 0.879 33.401 32.500 0.037 0.000 1.098 9 K HN 0.409 nan 8.250 nan 0.000 0.458 10 M N 7.538 127.168 119.600 0.049 0.000 2.497 10 M HA 0.125 4.605 4.480 0.000 0.000 0.336 10 M C 0.011 176.340 176.300 0.049 0.000 1.378 10 M CA -0.158 55.176 55.300 0.056 0.000 1.375 10 M CB 0.070 32.703 32.600 0.055 0.000 1.337 10 M HN 0.725 nan 8.290 nan 0.000 0.461 11 I N 3.513 124.111 120.570 0.046 0.000 2.170 11 I HA -0.167 4.003 4.170 0.000 0.000 0.208 11 I C 0.826 176.963 176.117 0.034 0.000 1.047 11 I CA 0.586 61.904 61.300 0.030 0.000 1.354 11 I CB -0.306 37.701 38.000 0.012 0.000 1.139 11 I HN 0.539 nan 8.210 nan 0.000 0.397 12 L N 0.333 121.576 121.223 0.033 0.000 2.334 12 L HA 0.640 4.980 4.340 0.000 0.000 0.272 12 L C -0.717 176.206 176.870 0.087 0.000 1.020 12 L CA -0.530 54.335 54.840 0.041 0.000 0.812 12 L CB 1.352 43.415 42.059 0.007 0.000 1.264 12 L HN 0.220 nan 8.230 nan 0.000 0.439 13 I N 2.195 122.824 120.570 0.098 0.000 2.582 13 I HA 0.574 4.744 4.170 0.000 0.000 0.292 13 I C -0.487 175.712 176.117 0.138 0.000 1.066 13 I CA -0.634 60.756 61.300 0.149 0.000 1.053 13 I CB 2.330 40.421 38.000 0.151 0.000 1.241 13 I HN 0.804 nan 8.210 nan 0.000 0.421 14 R N 4.786 125.383 120.500 0.162 0.000 2.533 14 R HA 0.479 4.819 4.340 0.000 0.000 0.288 14 R C -0.920 175.396 176.300 0.027 0.000 1.039 14 R CA -0.925 55.230 56.100 0.092 0.000 0.909 14 R CB 1.657 31.997 30.300 0.067 0.000 1.195 14 R HN 0.557 nan 8.270 nan 0.000 0.438 15 R N 3.281 123.718 120.500 -0.104 0.000 2.612 15 R HA 0.062 4.402 4.340 0.000 0.000 0.273 15 R C -0.072 176.127 176.300 -0.168 0.000 1.376 15 R CA 0.130 55.976 56.100 -0.422 0.000 1.171 15 R CB 0.281 30.248 30.300 -0.556 0.000 1.151 15 R HN 0.877 nan 8.270 nan 0.000 0.560 16 T N 0.268 114.763 114.554 -0.099 0.000 2.753 16 T HA 0.678 5.028 4.350 0.000 0.000 0.309 16 T C 0.135 174.818 174.700 -0.029 0.000 1.043 16 T CA -0.084 61.998 62.100 -0.029 0.000 0.964 16 T CB 1.317 70.189 68.868 0.006 0.000 1.206 16 T HN 0.573 nan 8.240 nan 0.000 0.528 17 A N 0.334 123.110 122.820 -0.073 0.000 2.549 17 A HA 0.669 4.989 4.320 0.000 0.000 0.291 17 A C -0.968 176.516 177.584 -0.166 0.000 1.034 17 A CA -1.189 50.738 52.037 -0.183 0.000 0.655 17 A CB 0.897 19.615 19.000 -0.469 0.000 1.299 17 A HN 1.247 nan 8.150 nan 0.000 0.427 18 R N 0.457 120.842 120.500 -0.191 0.000 2.808 18 R HA 0.857 5.197 4.340 0.000 0.000 0.272 18 R C -0.759 175.446 176.300 -0.158 0.000 0.995 18 R CA -0.972 55.049 56.100 -0.132 0.000 0.917 18 R CB 1.032 31.287 30.300 -0.074 0.000 1.217 18 R HN 0.538 nan 8.270 nan 0.000 0.471 19 M N 0.971 120.502 119.600 -0.114 0.000 2.245 19 M HA 0.422 4.902 4.480 0.000 0.000 0.292 19 M C -0.262 175.995 176.300 -0.072 0.000 1.176 19 M CA -0.059 55.178 55.300 -0.104 0.000 1.035 19 M CB 0.968 33.520 32.600 -0.080 0.000 1.440 19 M HN 0.708 nan 8.290 nan 0.000 0.494 20 Q N -0.112 119.653 119.800 -0.059 0.000 2.898 20 Q HA 0.323 4.663 4.340 0.000 0.000 0.228 20 Q C -1.580 174.401 176.000 -0.031 0.000 1.012 20 Q CA -0.247 55.533 55.803 -0.037 0.000 0.972 20 Q CB 1.093 29.812 28.738 -0.032 0.000 2.038 20 Q HN 0.920 nan 8.270 nan 0.000 0.497 21 A N 0.915 123.723 122.820 -0.020 0.000 2.664 21 A HA 0.314 4.634 4.320 0.000 0.000 0.228 21 A C 1.203 178.780 177.584 -0.011 0.000 1.091 21 A CA 1.802 53.831 52.037 -0.014 0.000 0.793 21 A CB -0.657 18.338 19.000 -0.009 0.000 1.003 21 A HN 1.937 nan 8.150 nan 0.000 0.510 22 G N -0.323 108.472 108.800 -0.007 0.000 2.341 22 G HA2 0.324 4.284 3.960 0.000 0.000 0.292 22 G HA3 0.324 4.284 3.960 0.000 0.000 0.292 22 G C 1.556 176.455 174.900 -0.001 0.000 1.021 22 G CA 1.324 46.423 45.100 -0.001 0.000 0.905 22 G HN 3.223 nan 8.290 nan 0.000 0.508 23 G N -1.500 107.292 108.800 -0.013 0.000 2.408 23 G HA2 0.439 4.399 3.960 0.000 0.000 0.682 23 G HA3 0.439 4.399 3.960 0.000 0.000 0.682 23 G C -0.333 174.532 174.900 -0.059 0.000 1.303 23 G CA 0.091 45.181 45.100 -0.018 0.000 0.966 23 G HN 1.611 nan 8.290 nan 0.000 0.560 24 R N -0.424 120.014 120.500 -0.103 0.000 2.393 24 R HA 0.795 5.135 4.340 0.000 0.000 0.310 24 R C -0.215 175.903 176.300 -0.304 0.000 0.968 24 R CA -0.947 55.000 56.100 -0.255 0.000 0.867 24 R CB 1.911 31.962 30.300 -0.415 0.000 1.124 24 R HN 0.566 nan 8.270 nan 0.000 0.450 25 R N 3.313 123.657 120.500 -0.260 0.000 2.265 25 R HA 0.279 4.619 4.340 0.000 0.000 0.328 25 R C -0.700 175.500 176.300 -0.167 0.000 0.969 25 R CA -0.458 55.584 56.100 -0.096 0.000 0.832 25 R CB 0.589 30.883 30.300 -0.010 0.000 1.139 25 R HN 0.529 nan 8.270 nan 0.000 0.457 26 F N 2.272 122.210 119.950 -0.020 0.000 2.072 26 F HA 0.511 5.038 4.527 0.000 0.000 0.233 26 F C 0.826 176.606 175.800 -0.034 0.000 0.907 26 F CA -0.238 57.720 58.000 -0.071 0.000 1.162 26 F CB 0.210 39.115 39.000 -0.158 0.000 1.966 26 F HN 0.365 nan 8.300 nan 0.000 0.579 27 R N -0.901 119.694 120.500 0.159 0.000 3.854 27 R HA 0.242 4.582 4.340 0.000 0.000 0.268 27 R C -2.536 173.784 176.300 0.034 0.000 0.968 27 R CA -0.671 55.540 56.100 0.184 0.000 0.976 27 R CB 0.069 30.445 30.300 0.127 0.000 1.286 27 R HN 0.376 nan 8.270 nan 0.000 0.567 28 F N 0.156 120.150 119.950 0.074 0.000 2.538 28 F HA 0.757 5.284 4.527 0.000 0.000 0.325 28 F C 0.834 176.666 175.800 0.052 0.000 1.066 28 F CA -0.405 57.636 58.000 0.069 0.000 0.946 28 F CB 2.470 41.498 39.000 0.047 0.000 1.199 28 F HN 0.579 nan 8.300 nan 0.000 0.473 29 G N 0.218 109.181 108.800 0.272 0.000 2.566 29 G HA2 0.707 4.667 3.960 0.000 0.000 0.311 29 G HA3 0.707 4.667 3.960 0.000 0.000 0.311 29 G C -1.935 173.156 174.900 0.319 0.000 1.322 29 G CA -0.935 44.300 45.100 0.225 0.000 0.969 29 G HN 0.859 nan 8.290 nan 0.000 0.490 30 A N 2.556 125.523 122.820 0.245 0.000 2.356 30 A HA 0.722 5.042 4.320 0.000 0.000 0.310 30 A C -1.011 176.845 177.584 0.454 0.000 1.075 30 A CA -0.633 51.573 52.037 0.282 0.000 0.746 30 A CB 1.707 20.799 19.000 0.153 0.000 1.221 30 A HN 0.918 nan 8.150 nan 0.000 0.443 31 L N 4.466 125.921 121.223 0.387 0.000 2.319 31 L HA 0.728 5.068 4.340 0.000 0.000 0.281 31 L C -1.504 175.467 176.870 0.168 0.000 1.005 31 L CA -0.273 54.766 54.840 0.331 0.000 0.828 31 L CB 0.971 43.056 42.059 0.042 0.000 1.227 31 L HN 0.459 nan 8.230 nan 0.000 0.415 32 V N 5.430 125.444 119.914 0.166 0.000 2.823 32 V HA 0.594 4.714 4.120 0.000 0.000 0.312 32 V C 0.001 176.145 176.094 0.084 0.000 1.072 32 V CA -0.633 61.733 62.300 0.110 0.000 0.937 32 V CB 2.517 34.406 31.823 0.111 0.000 1.013 32 V HN 0.559 nan 8.190 nan 0.000 0.430 33 V N 3.483 123.430 119.914 0.055 0.000 2.850 33 V HA 0.802 4.922 4.120 0.000 0.000 0.315 33 V C -0.469 175.639 176.094 0.023 0.000 1.064 33 V CA -0.683 61.636 62.300 0.030 0.000 0.979 33 V CB 2.070 33.906 31.823 0.021 0.000 1.039 33 V HN 0.639 nan 8.190 nan 0.000 0.452 34 V N 1.050 120.958 119.914 -0.011 0.000 2.882 34 V HA 0.901 5.021 4.120 0.000 0.000 0.295 34 V C -0.295 175.757 176.094 -0.069 0.000 1.273 34 V CA 0.693 62.983 62.300 -0.016 0.000 0.949 34 V CB 1.791 33.591 31.823 -0.038 0.000 1.071 34 V HN 1.262 nan 8.190 nan 0.000 0.432 35 G N 3.610 112.436 108.800 0.044 0.000 2.645 35 G HA2 0.567 4.527 3.960 0.000 0.000 0.292 35 G HA3 0.567 4.527 3.960 0.000 0.000 0.292 35 G C -0.758 174.317 174.900 0.291 0.000 1.415 35 G CA 0.250 45.405 45.100 0.091 0.000 0.785 35 G HN 0.885 nan 8.290 nan 0.000 0.483 36 D N -2.163 118.419 120.400 0.302 0.000 2.441 36 D HA 0.141 4.781 4.640 0.000 0.000 0.210 36 D C 1.002 177.369 176.300 0.112 0.000 1.102 36 D CA -0.360 53.777 54.000 0.228 0.000 0.840 36 D CB 0.299 41.240 40.800 0.234 0.000 0.990 36 D HN 0.543 nan 8.370 nan 0.000 0.505 37 R N -0.741 119.815 120.500 0.094 0.000 3.762 37 R HA -0.122 4.218 4.340 0.000 0.000 0.328 37 R C -0.664 175.665 176.300 0.050 0.000 1.164 37 R CA 0.471 56.605 56.100 0.058 0.000 0.861 37 R CB -2.032 28.295 30.300 0.046 0.000 1.408 37 R HN 0.187 nan 8.270 nan 0.000 0.502 38 Q N -0.493 119.344 119.800 0.061 0.000 3.180 38 Q HA 0.232 4.572 4.340 0.000 0.000 0.317 38 Q C 0.856 176.887 176.000 0.052 0.000 0.824 38 Q CA 0.619 56.452 55.803 0.050 0.000 0.926 38 Q CB 1.254 30.021 28.738 0.048 0.000 1.487 38 Q HN 0.475 nan 8.270 nan 0.000 0.389 39 G N 1.526 110.350 108.800 0.041 0.000 2.228 39 G HA2 -0.335 3.625 3.960 0.000 0.000 0.270 39 G HA3 -0.335 3.625 3.960 0.000 0.000 0.270 39 G C 0.317 175.237 174.900 0.033 0.000 0.976 39 G CA 0.350 45.470 45.100 0.033 0.000 0.636 39 G HN 0.330 nan 8.290 nan 0.000 0.542 40 R N -0.082 120.449 120.500 0.053 0.000 2.255 40 R HA 0.588 4.928 4.340 0.000 0.000 0.326 40 R C -0.746 175.552 176.300 -0.004 0.000 0.986 40 R CA -0.429 55.695 56.100 0.039 0.000 0.847 40 R CB 2.189 32.556 30.300 0.113 0.000 1.111 40 R HN 0.169 nan 8.270 nan 0.000 0.452 41 V N 0.890 120.771 119.914 -0.054 0.000 2.808 41 V HA 0.687 4.807 4.120 0.000 0.000 0.308 41 V C 0.066 176.089 176.094 -0.118 0.000 1.099 41 V CA -1.033 61.220 62.300 -0.078 0.000 0.920 41 V CB 2.292 34.092 31.823 -0.039 0.000 1.014 41 V HN 0.943 nan 8.190 nan 0.000 0.425 42 G N 2.458 111.172 108.800 -0.143 0.000 2.617 42 G HA2 0.689 4.649 3.960 0.000 0.000 0.306 42 G HA3 0.689 4.649 3.960 0.000 0.000 0.306 42 G C -2.017 172.843 174.900 -0.067 0.000 1.360 42 G CA -0.650 44.371 45.100 -0.132 0.000 0.983 42 G HN 0.662 nan 8.290 nan 0.000 0.496 43 L N 2.118 123.320 121.223 -0.035 0.000 2.349 43 L HA 0.888 5.228 4.340 0.000 0.000 0.278 43 L C 0.080 176.989 176.870 0.065 0.000 0.996 43 L CA -0.596 54.260 54.840 0.025 0.000 0.825 43 L CB 1.674 43.759 42.059 0.043 0.000 1.243 43 L HN 0.741 nan 8.230 nan 0.000 0.412 44 G N 3.626 112.496 108.800 0.117 0.000 2.638 44 G HA2 0.574 4.534 3.960 0.000 0.000 0.302 44 G HA3 0.574 4.534 3.960 0.000 0.000 0.302 44 G C -2.163 172.881 174.900 0.240 0.000 1.365 44 G CA -0.424 44.773 45.100 0.162 0.000 0.987 44 G HN 0.448 nan 8.290 nan 0.000 0.495 45 F N 1.612 121.568 119.950 0.010 0.000 2.540 45 F HA 0.846 5.373 4.527 -0.000 0.000 0.317 45 F C 0.052 175.775 175.800 -0.128 0.000 1.104 45 F CA -1.040 56.956 58.000 -0.008 0.000 0.913 45 F CB 2.315 41.337 39.000 0.038 0.000 1.170 45 F HN 0.776 nan 8.300 nan 0.000 0.450 46 G N 4.064 112.450 108.800 -0.690 0.000 2.718 46 G HA2 0.599 4.559 3.960 0.000 0.000 0.295 46 G HA3 0.599 4.559 3.960 0.000 0.000 0.295 46 G C -2.113 172.468 174.900 -0.532 0.000 1.421 46 G CA -1.023 43.702 45.100 -0.624 0.000 0.902 46 G HN 0.536 nan 8.290 nan 0.000 0.501 47 K N -0.473 119.716 120.400 -0.352 0.000 2.328 47 K HA 0.939 5.259 4.320 0.000 0.000 0.246 47 K C -0.215 176.375 176.600 -0.017 0.000 0.955 47 K CA -0.348 55.844 56.287 -0.158 0.000 0.817 47 K CB 2.466 34.876 32.500 -0.151 0.000 1.208 47 K HN 1.097 nan 8.250 nan 0.000 0.432 48 A N 1.210 124.062 122.820 0.054 0.000 2.586 48 A HA 0.522 4.842 4.320 0.000 0.000 0.291 48 A C -2.500 175.164 177.584 0.134 0.000 1.062 48 A CA -1.141 50.937 52.037 0.068 0.000 0.666 48 A CB 0.744 19.764 19.000 0.033 0.000 1.281 48 A HN 0.477 nan 8.150 nan 0.000 0.421 49 P HA 0.051 nan 4.420 nan 0.000 0.230 49 P C -0.001 177.363 177.300 0.106 0.000 1.158 49 P CA 1.440 64.640 63.100 0.168 0.000 0.769 49 P CB 0.404 32.165 31.700 0.103 0.000 0.807 50 E N -2.042 118.121 120.200 -0.062 0.000 2.314 50 E HA 0.204 4.554 4.350 0.000 0.000 0.272 50 E C 0.822 177.200 176.600 -0.369 0.000 0.884 50 E CA -0.625 55.579 56.400 -0.328 0.000 0.753 50 E CB 1.123 30.703 29.700 -0.199 0.000 1.213 50 E HN -0.376 nan 8.360 nan 0.000 0.432 51 V N 5.019 124.546 119.914 -0.645 0.000 2.220 51 V HA -0.209 3.911 4.120 0.000 0.000 0.250 51 V C -1.174 174.830 176.094 -0.150 0.000 1.056 51 V CA 2.431 64.516 62.300 -0.358 0.000 1.016 51 V CB -1.456 30.164 31.823 -0.339 0.000 0.639 51 V HN 0.697 nan 8.190 nan 0.000 0.446 52 P HA -0.186 nan 4.420 nan 0.000 0.214 52 P C 1.975 179.244 177.300 -0.051 0.000 1.169 52 P CA 1.620 64.675 63.100 -0.075 0.000 0.908 52 P CB -0.164 31.488 31.700 -0.080 0.000 0.791 53 L N -1.501 119.683 121.223 -0.065 0.000 2.129 53 L HA -0.233 4.107 4.340 0.000 0.000 0.212 53 L C 2.441 179.305 176.870 -0.010 0.000 1.087 53 L CA 1.678 56.493 54.840 -0.042 0.000 0.757 53 L CB -1.098 40.934 42.059 -0.045 0.000 0.896 53 L HN -0.019 nan 8.230 nan 0.000 0.434 54 A N -0.451 122.363 122.820 -0.010 0.000 1.872 54 A HA -0.102 4.218 4.320 0.000 0.000 0.214 54 A C 2.293 179.905 177.584 0.047 0.000 1.187 54 A CA 1.510 53.561 52.037 0.023 0.000 0.614 54 A CB -0.735 18.290 19.000 0.042 0.000 0.826 54 A HN 0.167 nan 8.150 nan 0.000 0.442 55 V N 0.365 120.303 119.914 0.041 0.000 2.407 55 V HA -0.298 3.822 4.120 0.000 0.000 0.248 55 V C 2.683 178.823 176.094 0.077 0.000 1.055 55 V CA 2.133 64.472 62.300 0.064 0.000 1.049 55 V CB -0.916 30.934 31.823 0.044 0.000 0.662 55 V HN 0.665 nan 8.190 nan 0.000 0.455 56 Q N 0.916 120.745 119.800 0.049 0.000 1.985 56 Q HA -0.295 4.045 4.340 0.000 0.000 0.207 56 Q C 2.380 178.444 176.000 0.108 0.000 0.996 56 Q CA 2.354 58.184 55.803 0.045 0.000 0.851 56 Q CB -0.204 28.527 28.738 -0.012 0.000 0.921 56 Q HN 0.646 nan 8.270 nan 0.000 0.418 57 K N 0.063 120.544 120.400 0.134 0.000 2.113 57 K HA -0.180 4.140 4.320 0.000 0.000 0.208 57 K C 2.169 179.041 176.600 0.452 0.000 1.047 57 K CA 1.189 57.659 56.287 0.305 0.000 0.928 57 K CB -0.343 32.393 32.500 0.393 0.000 0.716 57 K HN 0.291 nan 8.250 nan 0.000 0.446 58 A N 1.560 124.551 122.820 0.285 0.000 1.869 58 A HA -0.216 4.104 4.320 0.000 0.000 0.218 58 A C 2.501 180.230 177.584 0.241 0.000 1.203 58 A CA 2.364 54.547 52.037 0.243 0.000 0.638 58 A CB -1.555 17.543 19.000 0.163 0.000 0.831 58 A HN 0.472 nan 8.150 nan 0.000 0.450 59 G N -2.363 106.550 108.800 0.187 0.000 2.404 59 G HA2 -0.255 3.705 3.960 0.000 0.000 0.215 59 G HA3 -0.255 3.705 3.960 0.000 0.000 0.215 59 G C 1.526 176.522 174.900 0.160 0.000 1.174 59 G CA 1.206 46.395 45.100 0.148 0.000 0.780 59 G HN 0.570 nan 8.290 nan 0.000 0.537 60 Y N 0.516 120.829 120.300 0.022 0.000 2.228 60 Y HA -0.216 4.334 4.550 0.000 0.000 0.285 60 Y C 2.235 178.049 175.900 -0.144 0.000 1.178 60 Y CA 1.291 59.338 58.100 -0.089 0.000 1.202 60 Y CB -0.190 38.164 38.460 -0.177 0.000 0.974 60 Y HN 0.319 nan 8.280 nan 0.000 0.527 61 Y N -1.620 118.663 120.300 -0.028 0.000 2.343 61 Y HA 0.155 4.705 4.550 0.000 0.000 0.294 61 Y C 2.552 178.400 175.900 -0.087 0.000 1.122 61 Y CA 0.784 58.819 58.100 -0.107 0.000 1.173 61 Y CB -1.034 37.413 38.460 -0.021 0.000 1.077 61 Y HN 0.070 nan 8.280 nan 0.000 0.542 62 A N 1.038 123.938 122.820 0.133 0.000 1.869 62 A HA -0.303 4.017 4.320 0.000 0.000 0.218 62 A C 2.215 179.758 177.584 -0.067 0.000 1.203 62 A CA 2.493 54.550 52.037 0.033 0.000 0.638 62 A CB -0.793 18.226 19.000 0.031 0.000 0.831 62 A HN 0.448 nan 8.150 nan 0.000 0.450 63 R N -1.165 119.279 120.500 -0.094 0.000 2.105 63 R HA -0.099 4.241 4.340 0.000 0.000 0.239 63 R C 2.271 178.491 176.300 -0.133 0.000 1.135 63 R CA 1.448 57.450 56.100 -0.164 0.000 0.967 63 R CB -0.308 29.947 30.300 -0.075 0.000 0.861 63 R HN 0.486 nan 8.270 nan 0.000 0.442 64 R N 1.199 121.623 120.500 -0.127 0.000 2.343 64 R HA -0.029 4.311 4.340 0.000 0.000 0.202 64 R C -0.544 175.704 176.300 -0.086 0.000 1.023 64 R CA 0.329 56.352 56.100 -0.128 0.000 1.084 64 R CB -0.158 30.018 30.300 -0.207 0.000 0.956 64 R HN 0.055 nan 8.270 nan 0.000 0.478 65 N N -0.015 118.635 118.700 -0.083 0.000 2.664 65 N HA 0.191 4.931 4.740 0.000 0.000 0.268 65 N C -1.351 174.101 175.510 -0.098 0.000 1.222 65 N CA -0.375 52.629 53.050 -0.076 0.000 0.805 65 N CB 0.830 39.284 38.487 -0.054 0.000 1.399 65 N HN -0.083 nan 8.380 nan 0.000 0.547 66 M N 1.298 120.839 119.600 -0.099 0.000 2.744 66 M HA 0.632 5.112 4.480 0.000 0.000 0.283 66 M C -1.306 174.949 176.300 -0.075 0.000 1.275 66 M CA -1.224 54.012 55.300 -0.107 0.000 0.796 66 M CB 2.210 34.721 32.600 -0.149 0.000 1.739 66 M HN 0.171 nan 8.290 nan 0.000 0.454 67 V N 1.025 120.900 119.914 -0.064 0.000 3.120 67 V HA 0.411 4.531 4.120 0.000 0.000 0.303 67 V C -1.897 174.182 176.094 -0.025 0.000 1.238 67 V CA -0.585 61.691 62.300 -0.041 0.000 1.008 67 V CB 2.604 34.401 31.823 -0.043 0.000 1.064 67 V HN 0.883 nan 8.190 nan 0.000 0.434 68 E N 4.124 124.318 120.200 -0.011 0.000 2.105 68 E HA 0.471 4.821 4.350 0.000 0.000 0.285 68 E C -0.821 175.783 176.600 0.006 0.000 1.055 68 E CA -0.355 56.047 56.400 0.002 0.000 0.843 68 E CB 1.414 31.118 29.700 0.008 0.000 1.067 68 E HN 0.371 nan 8.360 nan 0.000 0.398 69 V N 6.638 126.557 119.914 0.008 0.000 2.299 69 V HA 0.193 4.313 4.120 0.000 0.000 0.255 69 V C -1.752 174.353 176.094 0.018 0.000 1.100 69 V CA -1.581 60.725 62.300 0.010 0.000 0.938 69 V CB 0.436 32.264 31.823 0.008 0.000 1.139 69 V HN 0.760 nan 8.190 nan 0.000 0.490 70 P HA 0.059 nan 4.420 nan 0.000 0.245 70 P C 0.326 177.644 177.300 0.029 0.000 1.670 70 P CA 0.131 63.248 63.100 0.028 0.000 1.146 70 P CB 0.122 31.843 31.700 0.037 0.000 1.954 71 L N 1.545 122.783 121.223 0.024 0.000 2.435 71 L HA 0.073 4.413 4.340 0.000 0.000 0.258 71 L C 0.948 177.832 176.870 0.023 0.000 1.257 71 L CA 0.472 55.325 54.840 0.022 0.000 0.823 71 L CB -0.273 41.798 42.059 0.020 0.000 1.111 71 L HN 0.274 nan 8.230 nan 0.000 0.543 72 Q N 0.167 119.979 119.800 0.021 0.000 2.743 72 Q HA 0.142 4.482 4.340 0.000 0.000 0.219 72 Q C -0.604 175.406 176.000 0.017 0.000 0.779 72 Q CA -0.252 55.562 55.803 0.020 0.000 1.089 72 Q CB 0.700 29.452 28.738 0.024 0.000 1.603 72 Q HN 0.721 nan 8.270 nan 0.000 0.511 73 N N 0.748 119.457 118.700 0.014 0.000 2.936 73 N HA -0.261 4.479 4.740 0.000 0.000 0.236 73 N C 0.475 175.992 175.510 0.012 0.000 0.930 73 N CA 0.501 53.559 53.050 0.012 0.000 0.966 73 N CB -0.564 37.931 38.487 0.012 0.000 1.090 73 N HN 0.914 nan 8.380 nan 0.000 0.592 74 G N -0.422 108.386 108.800 0.013 0.000 2.145 74 G HA2 -0.164 3.796 3.960 0.000 0.000 0.176 74 G HA3 -0.164 3.796 3.960 0.000 0.000 0.176 74 G C -0.219 174.687 174.900 0.011 0.000 1.013 74 G CA 0.553 45.660 45.100 0.012 0.000 0.689 74 G HN 0.591 nan 8.290 nan 0.000 0.506 75 T N -0.895 113.667 114.554 0.012 0.000 2.816 75 T HA 0.647 4.997 4.350 0.000 0.000 0.299 75 T C -0.011 174.697 174.700 0.013 0.000 1.230 75 T CA -0.113 61.993 62.100 0.010 0.000 1.007 75 T CB 1.666 70.540 68.868 0.010 0.000 1.289 75 T HN 0.875 nan 8.240 nan 0.000 0.508 76 I N 3.815 124.388 120.570 0.006 0.000 2.696 76 I HA 0.322 4.492 4.170 0.000 0.000 0.284 76 I C -1.012 175.128 176.117 0.039 0.000 1.129 76 I CA -2.325 58.978 61.300 0.005 0.000 1.410 76 I CB 1.871 39.847 38.000 -0.040 0.000 1.399 76 I HN 0.559 nan 8.210 nan 0.000 0.579 77 P HA -0.103 nan 4.420 nan 0.000 0.221 77 P C -0.359 177.095 177.300 0.257 0.000 1.150 77 P CA 1.519 64.722 63.100 0.172 0.000 0.800 77 P CB 0.101 31.928 31.700 0.211 0.000 0.787 78 H N -2.288 116.785 119.070 0.004 0.000 2.917 78 H HA 0.472 5.028 4.556 0.000 0.000 0.269 78 H C -1.246 174.085 175.328 0.005 0.000 1.488 78 H CA -0.849 55.201 56.048 0.004 0.000 1.173 78 H CB -0.021 29.743 29.762 0.004 0.000 1.868 78 H HN -0.233 nan 8.280 nan 0.000 0.600 79 E N 1.452 121.610 120.200 -0.070 0.000 2.204 79 E HA 0.618 4.968 4.350 0.000 0.000 0.276 79 E C 0.077 176.586 176.600 -0.152 0.000 0.974 79 E CA -0.758 55.570 56.400 -0.120 0.000 0.815 79 E CB 2.040 31.729 29.700 -0.020 0.000 1.119 79 E HN 0.650 nan 8.360 nan 0.000 0.393 80 I N -2.592 117.888 120.570 -0.151 0.000 2.894 80 I HA 0.583 4.753 4.170 0.000 0.000 0.302 80 I C -1.097 174.995 176.117 -0.042 0.000 1.188 80 I CA -1.112 60.135 61.300 -0.089 0.000 1.014 80 I CB 2.520 40.443 38.000 -0.129 0.000 1.242 80 I HN 0.318 nan 8.210 nan 0.000 0.430 81 E N 4.071 124.265 120.200 -0.010 0.000 2.199 81 E HA 0.689 5.039 4.350 0.000 0.000 0.265 81 E C -1.379 175.230 176.600 0.015 0.000 0.882 81 E CA -0.908 55.493 56.400 0.002 0.000 0.759 81 E CB 3.184 32.889 29.700 0.008 0.000 1.148 81 E HN 0.433 nan 8.360 nan 0.000 0.412 82 V N 2.514 122.441 119.914 0.022 0.000 2.789 82 V HA 0.296 4.416 4.120 0.000 0.000 0.311 82 V C -0.836 175.296 176.094 0.063 0.000 1.073 82 V CA -0.878 61.447 62.300 0.042 0.000 0.921 82 V CB 2.273 34.122 31.823 0.043 0.000 1.009 82 V HN 0.664 nan 8.190 nan 0.000 0.426 83 E N 3.110 123.358 120.200 0.079 0.000 2.182 83 E HA 0.378 4.728 4.350 0.000 0.000 0.258 83 E C -1.452 175.234 176.600 0.144 0.000 0.879 83 E CA -0.363 56.089 56.400 0.087 0.000 0.754 83 E CB 1.952 31.676 29.700 0.040 0.000 1.162 83 E HN 0.529 nan 8.360 nan 0.000 0.419 84 F N 3.854 123.815 119.950 0.018 0.000 2.329 84 F HA 0.496 5.023 4.527 0.000 0.000 0.362 84 F C 0.861 176.675 175.800 0.023 0.000 1.113 84 F CA 0.353 58.373 58.000 0.034 0.000 1.212 84 F CB -0.062 38.979 39.000 0.069 0.000 1.509 84 F HN 0.671 nan 8.300 nan 0.000 0.546 85 G N 3.438 112.045 108.800 -0.322 0.000 2.596 85 G HA2 -0.223 3.737 3.960 0.000 0.000 0.258 85 G HA3 -0.223 3.737 3.960 0.000 0.000 0.258 85 G C 0.753 175.575 174.900 -0.129 0.000 1.207 85 G CA 0.053 44.974 45.100 -0.299 0.000 0.954 85 G HN 1.218 nan 8.290 nan 0.000 0.551 86 A N -0.020 122.741 122.820 -0.099 0.000 2.251 86 A HA 0.669 4.990 4.320 0.000 0.000 0.209 86 A C 1.293 178.862 177.584 -0.025 0.000 1.187 86 A CA 1.853 53.858 52.037 -0.054 0.000 0.823 86 A CB -0.168 18.801 19.000 -0.051 0.000 0.846 86 A HN 1.386 nan 8.150 nan 0.000 0.486 87 S N -0.287 115.409 115.700 -0.006 0.000 2.608 87 S HA 0.596 5.066 4.470 0.000 0.000 0.291 87 S C -0.270 174.355 174.600 0.042 0.000 1.146 87 S CA -0.617 57.598 58.200 0.025 0.000 1.043 87 S CB 1.593 64.825 63.200 0.054 0.000 1.037 87 S HN 0.452 nan 8.310 nan 0.000 0.520 88 K N 1.485 121.904 120.400 0.033 0.000 2.525 88 K HA 0.660 4.980 4.320 0.000 0.000 0.254 88 K C -1.880 174.734 176.600 0.024 0.000 0.934 88 K CA -0.540 55.767 56.287 0.032 0.000 0.802 88 K CB 1.599 34.110 32.500 0.019 0.000 1.295 88 K HN 0.676 nan 8.250 nan 0.000 0.433 89 I N 3.445 124.029 120.570 0.024 0.000 2.769 89 I HA 0.486 4.656 4.170 0.000 0.000 0.298 89 I C -1.516 174.602 176.117 0.001 0.000 1.128 89 I CA -1.027 60.279 61.300 0.010 0.000 1.031 89 I CB 2.194 40.200 38.000 0.009 0.000 1.235 89 I HN 0.390 nan 8.210 nan 0.000 0.423 90 V N 6.764 126.674 119.914 -0.006 0.000 2.604 90 V HA 0.525 4.645 4.120 0.000 0.000 0.305 90 V C -0.794 175.286 176.094 -0.024 0.000 1.043 90 V CA -0.715 61.577 62.300 -0.014 0.000 0.888 90 V CB 1.840 33.657 31.823 -0.009 0.000 0.995 90 V HN 0.378 nan 8.190 nan 0.000 0.429 91 L N 3.988 125.187 121.223 -0.040 0.000 2.356 91 L HA 0.638 4.979 4.340 0.000 0.000 0.277 91 L C -0.348 176.490 176.870 -0.055 0.000 0.996 91 L CA -0.455 54.355 54.840 -0.052 0.000 0.822 91 L CB 1.495 43.507 42.059 -0.077 0.000 1.256 91 L HN 0.671 nan 8.230 nan 0.000 0.413 92 K N 5.184 125.562 120.400 -0.037 0.000 2.426 92 K HA 0.540 4.860 4.320 0.000 0.000 0.254 92 K C -2.573 174.016 176.600 -0.019 0.000 0.936 92 K CA -1.620 54.651 56.287 -0.026 0.000 0.801 92 K CB 2.625 35.118 32.500 -0.013 0.000 1.139 92 K HN 0.263 nan 8.250 nan 0.000 0.424 93 P HA 0.077 nan 4.420 nan 0.000 0.268 93 P C -1.362 175.940 177.300 0.004 0.000 1.205 93 P CA -0.218 62.881 63.100 -0.000 0.000 0.771 93 P CB 1.320 33.030 31.700 0.016 0.000 0.858 94 A N 2.650 125.472 122.820 0.004 0.000 2.414 94 A HA 0.689 5.009 4.320 0.000 0.000 0.306 94 A C -0.208 177.380 177.584 0.007 0.000 1.054 94 A CA -0.795 51.245 52.037 0.005 0.000 0.724 94 A CB 1.474 20.476 19.000 0.002 0.000 1.267 94 A HN 0.581 nan 8.150 nan 0.000 0.418 95 A N 2.538 125.362 122.820 0.007 0.000 2.386 95 A HA 0.634 4.954 4.320 0.000 0.000 0.248 95 A C -2.419 175.168 177.584 0.006 0.000 1.082 95 A CA -1.117 50.925 52.037 0.007 0.000 0.789 95 A CB -0.661 18.343 19.000 0.007 0.000 1.025 95 A HN 0.561 nan 8.150 nan 0.000 0.490 96 P HA 0.273 nan 4.420 nan 0.000 0.265 96 P C 0.984 178.287 177.300 0.005 0.000 1.187 96 P CA 1.853 64.957 63.100 0.006 0.000 0.766 96 P CB 0.616 32.320 31.700 0.006 0.000 0.820 97 G N 1.080 109.883 108.800 0.005 0.000 2.213 97 G HA2 -0.252 3.708 3.960 0.000 0.000 0.226 97 G HA3 -0.252 3.708 3.960 0.000 0.000 0.226 97 G C 1.110 176.013 174.900 0.004 0.000 0.992 97 G CA 0.479 45.581 45.100 0.004 0.000 0.632 97 G HN 0.479 nan 8.290 nan 0.000 0.511 98 T N 0.249 114.806 114.554 0.004 0.000 2.706 98 T HA 0.446 4.796 4.350 0.000 0.000 0.255 98 T C 1.870 176.572 174.700 0.003 0.000 1.048 98 T CA 2.516 64.618 62.100 0.003 0.000 1.153 98 T CB -0.440 68.430 68.868 0.003 0.000 0.865 98 T HN 2.204 nan 8.240 nan 0.000 0.414 99 G N 0.432 109.234 108.800 0.003 0.000 2.428 99 G HA2 -0.013 3.947 3.960 0.000 0.000 0.202 99 G HA3 -0.013 3.947 3.960 0.000 0.000 0.202 99 G C -0.725 174.176 174.900 0.002 0.000 1.247 99 G CA -0.423 44.679 45.100 0.003 0.000 1.020 99 G HN 1.236 nan 8.290 nan 0.000 0.529 100 V N -1.549 118.366 119.914 0.002 0.000 2.483 100 V HA 0.747 4.867 4.120 0.000 0.000 0.297 100 V C 0.314 176.408 176.094 -0.001 0.000 1.027 100 V CA -0.926 61.374 62.300 0.000 0.000 0.855 100 V CB 1.531 33.354 31.823 0.000 0.000 0.995 100 V HN 1.517 nan 8.190 nan 0.000 0.424 101 I N 3.000 123.569 120.570 -0.002 0.000 2.307 101 I HA 0.941 5.111 4.170 0.000 0.000 0.287 101 I C 0.059 176.173 176.117 -0.004 0.000 1.054 101 I CA -0.430 60.869 61.300 -0.002 0.000 1.218 101 I CB 0.119 38.117 38.000 -0.002 0.000 1.398 101 I HN 1.000 nan 8.210 nan 0.000 0.475 102 A N 3.969 126.787 122.820 -0.004 0.000 2.581 102 A HA 0.878 5.198 4.320 0.000 0.000 0.290 102 A C -0.073 177.508 177.584 -0.006 0.000 1.119 102 A CA -0.241 51.792 52.037 -0.006 0.000 0.670 102 A CB 0.970 19.965 19.000 -0.007 0.000 1.280 102 A HN 0.801 nan 8.150 nan 0.000 0.425 103 G N -1.205 107.591 108.800 -0.008 0.000 2.621 103 G HA2 0.559 4.519 3.960 0.000 0.000 0.271 103 G HA3 0.559 4.519 3.960 0.000 0.000 0.271 103 G C 0.984 175.879 174.900 -0.008 0.000 1.236 103 G CA 0.224 45.319 45.100 -0.008 0.000 0.958 103 G HN 1.851 nan 8.290 nan 0.000 0.512 104 A N -1.040 121.775 122.820 -0.008 0.000 2.277 104 A HA 0.247 4.567 4.320 0.000 0.000 0.208 104 A C 1.601 179.179 177.584 -0.010 0.000 1.202 104 A CA 1.247 53.280 52.037 -0.006 0.000 0.762 104 A CB -0.261 18.736 19.000 -0.005 0.000 0.770 104 A HN 0.422 nan 8.150 nan 0.000 0.487 105 V N -0.089 119.816 119.914 -0.015 0.000 3.001 105 V HA 0.048 4.168 4.120 0.000 0.000 0.228 105 V C -0.873 175.211 176.094 -0.017 0.000 1.204 105 V CA 0.845 63.132 62.300 -0.022 0.000 1.247 105 V CB -0.681 31.120 31.823 -0.037 0.000 1.093 105 V HN 0.302 nan 8.190 nan 0.000 0.504 106 P HA -0.151 nan 4.420 nan 0.000 0.231 106 P C 1.285 178.580 177.300 -0.008 0.000 1.158 106 P CA 1.324 64.416 63.100 -0.013 0.000 0.763 106 P CB 0.205 31.897 31.700 -0.013 0.000 0.805 107 R N 0.637 121.134 120.500 -0.006 0.000 2.043 107 R HA 0.066 4.407 4.340 0.000 0.000 0.221 107 R C 2.410 178.711 176.300 0.002 0.000 1.196 107 R CA 1.323 57.422 56.100 -0.002 0.000 0.949 107 R CB -1.201 29.099 30.300 -0.001 0.000 0.838 107 R HN -0.058 nan 8.270 nan 0.000 0.446 108 A N 1.561 124.383 122.820 0.004 0.000 1.909 108 A HA -0.265 4.055 4.320 0.000 0.000 0.221 108 A C 2.283 179.873 177.584 0.009 0.000 1.223 108 A CA 2.280 54.322 52.037 0.009 0.000 0.658 108 A CB -1.035 17.971 19.000 0.011 0.000 0.831 108 A HN 0.513 nan 8.150 nan 0.000 0.462 109 I N -0.753 119.819 120.570 0.004 0.000 2.179 109 I HA -0.248 3.922 4.170 0.000 0.000 0.242 109 I C 2.197 178.314 176.117 0.001 0.000 1.088 109 I CA 1.351 62.652 61.300 0.001 0.000 1.357 109 I CB -0.322 37.675 38.000 -0.005 0.000 1.051 109 I HN 0.296 nan 8.210 nan 0.000 0.409 110 L N 0.019 121.241 121.223 -0.001 0.000 2.478 110 L HA -0.074 4.266 4.340 0.000 0.000 0.223 110 L C 2.256 179.130 176.870 0.006 0.000 1.140 110 L CA 0.675 55.515 54.840 -0.000 0.000 0.842 110 L CB -0.394 41.662 42.059 -0.005 0.000 0.953 110 L HN 0.284 nan 8.230 nan 0.000 0.452 111 E N 0.377 120.583 120.200 0.010 0.000 2.042 111 E HA -0.067 4.283 4.350 0.000 0.000 0.189 111 E C 2.115 178.728 176.600 0.022 0.000 0.974 111 E CA 0.727 57.136 56.400 0.015 0.000 0.806 111 E CB 0.042 29.751 29.700 0.015 0.000 0.769 111 E HN 0.430 nan 8.360 nan 0.000 0.451 112 L N 0.663 121.901 121.223 0.025 0.000 2.551 112 L HA 0.003 4.343 4.340 0.000 0.000 0.228 112 L C 2.179 179.071 176.870 0.036 0.000 1.153 112 L CA 0.253 55.116 54.840 0.038 0.000 0.851 112 L CB -0.355 41.727 42.059 0.039 0.000 0.959 112 L HN 0.098 nan 8.230 nan 0.000 0.451 113 A N -0.076 122.757 122.820 0.022 0.000 2.178 113 A HA 0.309 4.629 4.320 0.000 0.000 0.211 113 A C 1.663 179.262 177.584 0.025 0.000 1.157 113 A CA 0.731 52.779 52.037 0.018 0.000 0.780 113 A CB -0.168 18.835 19.000 0.006 0.000 0.828 113 A HN 0.478 nan 8.150 nan 0.000 0.476 114 G N -0.944 107.872 108.800 0.027 0.000 2.203 114 G HA2 -0.107 3.853 3.960 0.000 0.000 0.231 114 G HA3 -0.107 3.853 3.960 0.000 0.000 0.231 114 G C -0.099 174.812 174.900 0.019 0.000 1.058 114 G CA 0.070 45.185 45.100 0.026 0.000 0.781 114 G HN 0.785 nan 8.290 nan 0.000 0.496 115 V N -0.580 119.342 119.914 0.014 0.000 2.850 115 V HA 0.875 4.995 4.120 0.000 0.000 0.315 115 V C 0.995 177.095 176.094 0.009 0.000 1.064 115 V CA 0.445 62.750 62.300 0.010 0.000 0.979 115 V CB 1.961 33.786 31.823 0.004 0.000 1.039 115 V HN 0.396 nan 8.190 nan 0.000 0.452 116 T N -0.100 114.458 114.554 0.008 0.000 3.252 116 T HA 0.195 4.545 4.350 0.000 0.000 0.295 116 T C -0.440 174.263 174.700 0.006 0.000 0.897 116 T CA -0.078 62.027 62.100 0.007 0.000 0.905 116 T CB 0.204 69.078 68.868 0.009 0.000 1.202 116 T HN 0.676 nan 8.240 nan 0.000 0.592 117 D N 1.355 121.757 120.400 0.005 0.000 2.328 117 D HA 0.512 5.152 4.640 0.000 0.000 0.243 117 D C -1.416 174.885 176.300 0.001 0.000 1.324 117 D CA -0.199 53.803 54.000 0.004 0.000 0.966 117 D CB 1.874 42.677 40.800 0.005 0.000 1.324 117 D HN 0.210 nan 8.370 nan 0.000 0.549 118 I N 0.849 121.418 120.570 -0.002 0.000 2.775 118 I HA 0.365 4.535 4.170 0.000 0.000 0.295 118 I C -1.989 174.124 176.117 -0.006 0.000 1.287 118 I CA -0.510 60.786 61.300 -0.006 0.000 1.029 118 I CB 2.279 40.273 38.000 -0.010 0.000 1.282 118 I HN 0.139 nan 8.210 nan 0.000 0.426 119 L N 6.194 127.412 121.223 -0.009 0.000 2.296 119 L HA 0.734 5.074 4.340 0.000 0.000 0.286 119 L C -0.427 176.436 176.870 -0.012 0.000 1.023 119 L CA -0.406 54.429 54.840 -0.008 0.000 0.812 119 L CB 1.744 43.800 42.059 -0.006 0.000 1.223 119 L HN 0.739 nan 8.230 nan 0.000 0.421 120 T N -0.272 114.276 114.554 -0.010 0.000 2.906 120 T HA 0.735 5.085 4.350 0.000 0.000 0.295 120 T C -0.800 173.895 174.700 -0.008 0.000 1.061 120 T CA -0.946 61.147 62.100 -0.011 0.000 1.000 120 T CB 2.694 71.555 68.868 -0.012 0.000 1.103 120 T HN 0.316 nan 8.240 nan 0.000 0.486 121 K N 1.056 121.452 120.400 -0.008 0.000 2.553 121 K HA 0.394 4.714 4.320 0.000 0.000 0.250 121 K C -1.198 175.399 176.600 -0.004 0.000 0.953 121 K CA -0.338 55.946 56.287 -0.006 0.000 0.800 121 K CB 1.846 34.343 32.500 -0.004 0.000 1.243 121 K HN 0.771 nan 8.250 nan 0.000 0.435 122 E N 4.303 124.500 120.200 -0.005 0.000 2.229 122 E HA 0.356 4.706 4.350 0.000 0.000 0.283 122 E C -0.300 176.299 176.600 -0.002 0.000 1.030 122 E CA -0.372 56.026 56.400 -0.003 0.000 0.836 122 E CB 1.022 30.718 29.700 -0.007 0.000 1.068 122 E HN 0.387 nan 8.360 nan 0.000 0.401 123 L N 1.158 122.382 121.223 0.001 0.000 2.171 123 L HA 0.605 4.945 4.340 0.000 0.000 0.253 123 L C 0.990 177.860 176.870 -0.000 0.000 1.054 123 L CA -0.786 54.054 54.840 -0.000 0.000 0.927 123 L CB 0.967 43.027 42.059 0.001 0.000 1.513 123 L HN 0.821 nan 8.230 nan 0.000 0.471 124 G N 0.457 109.255 108.800 -0.002 0.000 2.578 124 G HA2 -0.312 3.648 3.960 0.000 0.000 0.284 124 G HA3 -0.312 3.648 3.960 0.000 0.000 0.284 124 G C 0.086 174.981 174.900 -0.008 0.000 1.283 124 G CA 0.194 45.291 45.100 -0.005 0.000 0.944 124 G HN 0.781 nan 8.290 nan 0.000 0.558 125 S N -0.538 115.155 115.700 -0.012 0.000 2.572 125 S HA 0.386 4.856 4.470 0.000 0.000 0.267 125 S C 1.151 175.743 174.600 -0.014 0.000 1.361 125 S CA 0.736 58.926 58.200 -0.016 0.000 1.009 125 S CB 0.360 63.547 63.200 -0.023 0.000 0.888 125 S HN 0.681 nan 8.310 nan 0.000 0.553 126 R N 2.025 122.513 120.500 -0.021 0.000 2.629 126 R HA 0.214 4.554 4.340 0.000 0.000 0.386 126 R C -0.265 176.013 176.300 -0.036 0.000 1.071 126 R CA -0.397 55.689 56.100 -0.023 0.000 1.104 126 R CB -0.919 29.369 30.300 -0.021 0.000 1.370 126 R HN 0.576 nan 8.270 nan 0.000 0.574 127 N N 2.981 121.656 118.700 -0.042 0.000 2.429 127 N HA 0.002 4.742 4.740 0.000 0.000 0.271 127 N C -1.750 173.707 175.510 -0.090 0.000 1.272 127 N CA -1.223 51.788 53.050 -0.064 0.000 0.921 127 N CB 1.352 39.798 38.487 -0.068 0.000 1.128 127 N HN -0.082 nan 8.380 nan 0.000 0.481 128 P HA -0.251 nan 4.420 nan 0.000 0.214 128 P C 1.613 178.792 177.300 -0.201 0.000 1.164 128 P CA 1.595 64.619 63.100 -0.126 0.000 0.942 128 P CB 0.152 31.778 31.700 -0.122 0.000 0.791 129 I N -1.147 119.246 120.570 -0.294 0.000 2.121 129 I HA -0.370 3.800 4.170 0.000 0.000 0.243 129 I C 2.003 177.811 176.117 -0.516 0.000 1.047 129 I CA 1.906 62.906 61.300 -0.501 0.000 1.308 129 I CB -0.790 36.888 38.000 -0.537 0.000 1.015 129 I HN 0.081 nan 8.210 nan 0.000 0.410 130 N N 0.340 118.904 118.700 -0.227 0.000 2.354 130 N HA -0.051 4.689 4.740 0.000 0.000 0.179 130 N C 1.843 177.383 175.510 0.049 0.000 1.021 130 N CA 0.963 54.032 53.050 0.033 0.000 0.887 130 N CB 0.034 38.614 38.487 0.154 0.000 0.974 130 N HN 0.289 nan 8.380 nan 0.000 0.437 131 I N 1.705 122.254 120.570 -0.035 0.000 2.286 131 I HA -0.171 3.999 4.170 0.000 0.000 0.248 131 I C 2.334 178.431 176.117 -0.034 0.000 1.115 131 I CA 0.533 61.824 61.300 -0.015 0.000 1.392 131 I CB -1.225 36.754 38.000 -0.035 0.000 1.065 131 I HN -0.007 nan 8.210 nan 0.000 0.418 132 A N 0.459 123.218 122.820 -0.102 0.000 1.835 132 A HA -0.233 4.087 4.320 0.000 0.000 0.215 132 A C 2.324 179.906 177.584 -0.003 0.000 1.199 132 A CA 1.379 53.370 52.037 -0.077 0.000 0.615 132 A CB -1.371 17.541 19.000 -0.147 0.000 0.838 132 A HN 0.427 nan 8.150 nan 0.000 0.444 133 Y N -0.287 119.859 120.300 -0.257 0.000 2.241 133 Y HA -0.266 4.284 4.550 0.000 0.000 0.286 133 Y C 2.902 178.542 175.900 -0.433 0.000 1.166 133 Y CA 0.317 58.111 58.100 -0.511 0.000 1.203 133 Y CB -0.261 37.524 38.460 -1.126 0.000 0.977 133 Y HN 0.431 nan 8.280 nan 0.000 0.529 134 A N -0.209 122.591 122.820 -0.033 0.000 1.969 134 A HA -0.142 4.178 4.320 0.000 0.000 0.218 134 A C 2.191 179.782 177.584 0.011 0.000 1.169 134 A CA 1.935 54.009 52.037 0.061 0.000 0.635 134 A CB -0.854 18.225 19.000 0.132 0.000 0.810 134 A HN 0.345 nan 8.150 nan 0.000 0.445 135 T N -0.009 114.540 114.554 -0.007 0.000 2.735 135 T HA -0.083 4.267 4.350 0.000 0.000 0.256 135 T C 2.029 176.712 174.700 -0.028 0.000 1.042 135 T CA 1.446 63.537 62.100 -0.015 0.000 1.147 135 T CB -0.264 68.596 68.868 -0.015 0.000 0.865 135 T HN 0.258 nan 8.240 nan 0.000 0.421 136 M N 1.378 120.956 119.600 -0.037 0.000 2.113 136 M HA -0.167 4.313 4.480 0.000 0.000 0.255 136 M C 2.325 178.589 176.300 -0.060 0.000 1.073 136 M CA 1.697 56.965 55.300 -0.054 0.000 1.091 136 M CB -1.346 31.208 32.600 -0.078 0.000 1.309 136 M HN 0.208 nan 8.290 nan 0.000 0.407 137 E N 0.081 120.236 120.200 -0.075 0.000 2.209 137 E HA -0.084 4.266 4.350 0.000 0.000 0.196 137 E C 1.819 178.407 176.600 -0.021 0.000 0.993 137 E CA 1.539 57.907 56.400 -0.053 0.000 0.819 137 E CB -0.151 29.521 29.700 -0.047 0.000 0.745 137 E HN 0.436 nan 8.360 nan 0.000 0.477 138 A N 0.356 123.164 122.820 -0.020 0.000 1.832 138 A HA -0.114 4.206 4.320 0.000 0.000 0.214 138 A C 2.262 179.829 177.584 -0.028 0.000 1.200 138 A CA 1.465 53.490 52.037 -0.021 0.000 0.610 138 A CB -0.898 18.086 19.000 -0.026 0.000 0.842 138 A HN 0.310 nan 8.150 nan 0.000 0.444 139 L N -0.708 120.497 121.223 -0.030 0.000 2.013 139 L HA -0.221 4.119 4.340 0.000 0.000 0.212 139 L C 2.702 179.564 176.870 -0.012 0.000 1.073 139 L CA 1.932 56.758 54.840 -0.025 0.000 0.753 139 L CB -0.555 41.490 42.059 -0.024 0.000 0.890 139 L HN 0.486 nan 8.230 nan 0.000 0.432 140 R N 0.477 120.966 120.500 -0.019 0.000 2.397 140 R HA -0.165 4.175 4.340 0.000 0.000 0.213 140 R C 1.294 177.596 176.300 0.004 0.000 1.102 140 R CA 1.029 57.120 56.100 -0.014 0.000 1.040 140 R CB 0.032 30.314 30.300 -0.031 0.000 0.844 140 R HN 0.528 nan 8.270 nan 0.000 0.478 141 Q N 0.053 119.860 119.800 0.013 0.000 2.155 141 Q HA 0.223 4.563 4.340 0.000 0.000 0.220 141 Q C -0.773 175.277 176.000 0.083 0.000 0.819 141 Q CA -0.280 55.546 55.803 0.038 0.000 1.032 141 Q CB 0.986 29.745 28.738 0.034 0.000 1.151 141 Q HN 0.266 nan 8.270 nan 0.000 0.487 142 L N 2.308 123.578 121.223 0.079 0.000 2.278 142 L HA 0.330 4.670 4.340 0.000 0.000 0.287 142 L C -0.045 176.920 176.870 0.158 0.000 1.072 142 L CA -0.298 54.642 54.840 0.166 0.000 0.819 142 L CB 0.355 42.463 42.059 0.081 0.000 1.176 142 L HN -0.053 nan 8.230 nan 0.000 0.435 143 R N 1.766 122.384 120.500 0.196 0.000 2.514 143 R HA 0.469 4.809 4.340 0.000 0.000 0.301 143 R C -0.086 176.215 176.300 0.001 0.000 0.962 143 R CA -0.621 55.506 56.100 0.045 0.000 0.882 143 R CB 1.752 32.039 30.300 -0.021 0.000 1.143 143 R HN 0.609 nan 8.270 nan 0.000 0.452 144 T N -2.126 112.430 114.554 0.002 0.000 2.918 144 T HA 0.199 4.549 4.350 0.000 0.000 0.283 144 T C 1.177 175.857 174.700 -0.033 0.000 1.001 144 T CA -0.887 61.210 62.100 -0.004 0.000 1.041 144 T CB 1.754 70.629 68.868 0.011 0.000 1.028 144 T HN 0.554 nan 8.240 nan 0.000 0.511 145 K N 0.440 120.820 120.400 -0.033 0.000 2.286 145 K HA -0.161 4.159 4.320 0.000 0.000 0.203 145 K C 2.078 178.663 176.600 -0.025 0.000 1.045 145 K CA 1.225 57.489 56.287 -0.037 0.000 0.935 145 K CB -0.701 31.784 32.500 -0.025 0.000 0.737 145 K HN 0.721 nan 8.250 nan 0.000 0.460 146 A N 1.938 124.749 122.820 -0.015 0.000 1.821 146 A HA -0.207 4.113 4.320 0.000 0.000 0.215 146 A C 1.669 179.246 177.584 -0.012 0.000 1.216 146 A CA 1.863 53.894 52.037 -0.010 0.000 0.615 146 A CB -0.899 18.099 19.000 -0.003 0.000 0.862 146 A HN 0.407 nan 8.150 nan 0.000 0.450 147 D N -0.193 120.201 120.400 -0.010 0.000 2.200 147 D HA -0.193 4.447 4.640 0.000 0.000 0.192 147 D C 2.075 178.365 176.300 -0.017 0.000 1.008 147 D CA 1.915 55.909 54.000 -0.010 0.000 0.872 147 D CB -0.626 40.170 40.800 -0.007 0.000 0.923 147 D HN 0.211 nan 8.370 nan 0.000 0.447 148 V N 2.508 122.405 119.914 -0.028 0.000 2.215 148 V HA -0.292 3.828 4.120 0.000 0.000 0.246 148 V C 2.621 178.700 176.094 -0.024 0.000 1.047 148 V CA 2.452 64.731 62.300 -0.035 0.000 0.999 148 V CB -0.900 30.891 31.823 -0.053 0.000 0.635 148 V HN 0.359 nan 8.190 nan 0.000 0.450 149 E N 0.808 120.995 120.200 -0.022 0.000 2.273 149 E HA -0.309 4.041 4.350 0.000 0.000 0.198 149 E C 2.215 178.808 176.600 -0.011 0.000 1.002 149 E CA 1.635 58.026 56.400 -0.016 0.000 0.828 149 E CB -0.433 29.259 29.700 -0.014 0.000 0.747 149 E HN 0.548 nan 8.360 nan 0.000 0.491 150 R N 0.783 121.277 120.500 -0.011 0.000 2.236 150 R HA 0.071 4.411 4.340 0.000 0.000 0.208 150 R C 1.684 177.980 176.300 -0.007 0.000 1.036 150 R CA 0.258 56.353 56.100 -0.007 0.000 1.001 150 R CB 0.085 30.381 30.300 -0.006 0.000 0.896 150 R HN 0.253 nan 8.270 nan 0.000 0.464 151 L N 0.225 121.443 121.223 -0.009 0.000 2.653 151 L HA 0.196 4.536 4.340 0.000 0.000 0.231 151 L C 0.706 177.571 176.870 -0.008 0.000 1.153 151 L CA 0.293 55.128 54.840 -0.008 0.000 0.933 151 L CB 0.224 42.278 42.059 -0.009 0.000 1.175 151 L HN 0.065 nan 8.230 nan 0.000 0.473 152 R N -1.393 119.103 120.500 -0.008 0.000 2.544 152 R HA 0.153 4.493 4.340 0.000 0.000 0.426 152 R C 0.876 177.172 176.300 -0.006 0.000 0.943 152 R CA -0.340 55.755 56.100 -0.007 0.000 1.162 152 R CB 0.659 30.954 30.300 -0.009 0.000 1.588 152 R HN 0.049 nan 8.270 nan 0.000 0.563 153 K N 0.929 121.326 120.400 -0.005 0.000 2.046 153 K HA 0.033 4.353 4.320 0.000 0.000 0.197 153 K C 1.125 177.723 176.600 -0.003 0.000 1.038 153 K CA 1.057 57.342 56.287 -0.004 0.000 1.022 153 K CB -0.335 32.163 32.500 -0.004 0.000 1.283 153 K HN 0.190 nan 8.250 nan 0.000 0.496 154 G N 0.752 109.551 108.800 -0.003 0.000 4.782 154 G HA2 0.484 4.444 3.960 0.000 0.000 0.327 154 G HA3 0.484 4.444 3.960 0.000 0.000 0.327 154 G C -0.410 174.489 174.900 -0.002 0.000 1.466 154 G CA 0.303 45.402 45.100 -0.002 0.000 1.017 154 G HN 0.558 nan 8.290 nan 0.000 0.543 155 E N 0.000 120.199 120.200 -0.002 0.000 2.725 155 E HA 0.000 4.350 4.350 0.000 0.000 0.291 155 E CA 0.000 nan 56.400 nan 0.000 0.976 155 E CB 0.000 nan 29.700 nan 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440