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 2xsy_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 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 0.000 176.125 176.300 -0.291 0.000 2.045 5 D CA 0.000 53.960 54.000 -0.067 0.000 0.868 5 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 6 F N 1.518 121.479 119.950 0.019 0.000 2.126 6 F HA 0.395 4.922 4.527 -0.000 0.000 0.200 6 F C 2.022 177.832 175.800 0.016 0.000 1.294 6 F CA -0.251 57.759 58.000 0.016 0.000 1.267 6 F CB -0.349 38.662 39.000 0.019 0.000 1.855 6 F HN 0.537 nan 8.300 nan 0.000 0.193 7 E N 0.057 120.418 120.200 0.268 0.000 2.520 7 E HA 0.114 4.464 4.350 -0.000 0.000 0.201 7 E C -0.726 175.938 176.600 0.106 0.000 0.894 7 E CA 0.515 56.998 56.400 0.139 0.000 1.161 7 E CB 0.421 30.188 29.700 0.112 0.000 1.137 7 E HN 0.314 nan 8.360 nan 0.000 0.510 8 E N 0.608 120.867 120.200 0.098 0.000 5.642 8 E HA -0.229 4.121 4.350 -0.000 0.000 0.186 8 E C -1.286 175.344 176.600 0.049 0.000 1.588 8 E CA 0.449 56.890 56.400 0.067 0.000 1.263 8 E CB -0.582 29.165 29.700 0.079 0.000 1.005 8 E HN 0.145 nan 8.360 nan 0.000 0.322 9 K N 5.064 125.486 120.400 0.038 0.000 2.376 9 K HA 0.417 4.736 4.320 -0.000 0.000 0.257 9 K C -0.370 176.246 176.600 0.028 0.000 0.939 9 K CA -0.824 55.480 56.287 0.030 0.000 0.809 9 K CB 1.242 33.756 32.500 0.024 0.000 1.121 9 K HN 0.451 nan 8.250 nan 0.000 0.425 10 M N 7.497 127.114 119.600 0.028 0.000 2.113 10 M HA 0.226 4.706 4.480 -0.000 0.000 0.352 10 M C -0.308 176.008 176.300 0.027 0.000 1.170 10 M CA -0.298 55.021 55.300 0.032 0.000 1.053 10 M CB 0.733 33.353 32.600 0.034 0.000 1.601 10 M HN 0.766 nan 8.290 nan 0.000 0.459 11 I N 4.061 124.648 120.570 0.028 0.000 4.097 11 I HA 0.007 4.177 4.170 -0.000 0.000 0.198 11 I C 0.676 176.811 176.117 0.031 0.000 1.006 11 I CA -0.105 61.206 61.300 0.019 0.000 1.446 11 I CB -0.224 37.776 38.000 0.001 0.000 1.316 11 I HN 0.568 nan 8.210 nan 0.000 0.425 12 L N 0.530 121.779 121.223 0.043 0.000 2.331 12 L HA 0.654 4.994 4.340 -0.000 0.000 0.268 12 L C -0.733 176.193 176.870 0.093 0.000 1.015 12 L CA -0.855 54.019 54.840 0.057 0.000 0.807 12 L CB 1.116 43.201 42.059 0.044 0.000 1.293 12 L HN 0.279 nan 8.230 nan 0.000 0.451 13 I N 1.225 121.853 120.570 0.096 0.000 2.649 13 I HA 0.488 4.658 4.170 -0.000 0.000 0.289 13 I C -0.669 175.530 176.117 0.137 0.000 1.222 13 I CA -0.579 60.797 61.300 0.127 0.000 1.046 13 I CB 2.152 40.219 38.000 0.111 0.000 1.272 13 I HN 0.832 nan 8.210 nan 0.000 0.425 14 R N 4.837 125.431 120.500 0.156 0.000 2.795 14 R HA 0.700 5.040 4.340 -0.000 0.000 0.275 14 R C -1.117 175.223 176.300 0.067 0.000 0.981 14 R CA -1.053 55.112 56.100 0.108 0.000 0.917 14 R CB 2.610 32.966 30.300 0.093 0.000 1.202 14 R HN 0.544 nan 8.270 nan 0.000 0.469 15 R N 2.216 122.694 120.500 -0.038 0.000 2.320 15 R HA 0.199 4.539 4.340 -0.000 0.000 0.319 15 R C -0.771 175.432 176.300 -0.162 0.000 0.969 15 R CA -0.228 55.684 56.100 -0.313 0.000 0.857 15 R CB 1.490 31.428 30.300 -0.603 0.000 1.160 15 R HN 0.947 nan 8.270 nan 0.000 0.491 16 T N 0.711 115.189 114.554 -0.127 0.000 2.847 16 T HA 0.763 5.113 4.350 -0.000 0.000 0.279 16 T C -0.131 174.538 174.700 -0.052 0.000 0.984 16 T CA -0.552 61.519 62.100 -0.048 0.000 0.988 16 T CB 1.707 70.562 68.868 -0.022 0.000 1.040 16 T HN 0.598 nan 8.240 nan 0.000 0.528 17 A N 1.378 124.151 122.820 -0.078 0.000 2.547 17 A HA 0.725 5.045 4.320 -0.000 0.000 0.297 17 A C -0.297 177.182 177.584 -0.175 0.000 1.056 17 A CA -1.258 50.663 52.037 -0.192 0.000 0.688 17 A CB 1.433 20.228 19.000 -0.342 0.000 1.282 17 A HN 1.213 nan 8.150 nan 0.000 0.400 18 R N 1.539 121.919 120.500 -0.199 0.000 2.902 18 R HA 0.894 5.234 4.340 -0.000 0.000 0.258 18 R C -0.970 175.229 176.300 -0.168 0.000 1.071 18 R CA -0.831 55.186 56.100 -0.138 0.000 1.024 18 R CB 1.094 31.338 30.300 -0.094 0.000 1.184 18 R HN 0.521 nan 8.270 nan 0.000 0.492 19 M N 1.142 120.673 119.600 -0.116 0.000 2.598 19 M HA 0.373 4.853 4.480 -0.000 0.000 0.317 19 M C -0.887 175.366 176.300 -0.077 0.000 1.179 19 M CA -0.541 54.695 55.300 -0.107 0.000 0.936 19 M CB 1.835 34.386 32.600 -0.082 0.000 1.713 19 M HN 0.732 nan 8.290 nan 0.000 0.460 20 Q N 1.532 121.290 119.800 -0.071 0.000 2.364 20 Q HA 0.464 4.804 4.340 -0.000 0.000 0.251 20 Q C -1.486 174.489 176.000 -0.041 0.000 0.927 20 Q CA -0.322 55.452 55.803 -0.049 0.000 0.924 20 Q CB 2.078 30.787 28.738 -0.048 0.000 1.419 20 Q HN 0.926 nan 8.270 nan 0.000 0.427 21 A N 1.694 124.497 122.820 -0.029 0.000 2.602 21 A HA 0.282 4.602 4.320 -0.000 0.000 0.257 21 A C 1.263 178.835 177.584 -0.020 0.000 0.973 21 A CA 1.938 53.962 52.037 -0.022 0.000 0.862 21 A CB -0.850 18.140 19.000 -0.016 0.000 0.855 21 A HN 1.740 nan 8.150 nan 0.000 0.492 22 G N 0.972 109.761 108.800 -0.018 0.000 2.231 22 G HA2 0.405 4.365 3.960 -0.000 0.000 0.206 22 G HA3 0.405 4.365 3.960 -0.000 0.000 0.206 22 G C 1.328 176.217 174.900 -0.018 0.000 0.996 22 G CA 0.662 45.754 45.100 -0.013 0.000 0.645 22 G HN 3.141 nan 8.290 nan 0.000 0.498 23 G N -0.512 108.267 108.800 -0.035 0.000 2.302 23 G HA2 0.525 4.485 3.960 -0.000 0.000 0.276 23 G HA3 0.525 4.485 3.960 -0.000 0.000 0.276 23 G C -0.601 174.234 174.900 -0.108 0.000 1.316 23 G CA 0.315 45.385 45.100 -0.050 0.000 0.988 23 G HN 1.318 nan 8.290 nan 0.000 0.479 24 R N -0.487 119.905 120.500 -0.180 0.000 2.664 24 R HA 0.845 5.185 4.340 -0.000 0.000 0.286 24 R C -0.530 175.460 176.300 -0.516 0.000 0.967 24 R CA -0.970 54.913 56.100 -0.361 0.000 0.933 24 R CB 2.241 32.254 30.300 -0.478 0.000 1.146 24 R HN 0.566 nan 8.270 nan 0.000 0.468 25 R N 2.406 122.618 120.500 -0.480 0.000 2.409 25 R HA 0.325 4.664 4.340 -0.000 0.000 0.313 25 R C -0.986 175.096 176.300 -0.362 0.000 0.953 25 R CA -0.410 55.509 56.100 -0.302 0.000 0.849 25 R CB 0.721 30.944 30.300 -0.128 0.000 1.171 25 R HN 0.499 nan 8.270 nan 0.000 0.458 26 F N 2.096 122.016 119.950 -0.049 0.000 2.251 26 F HA 0.605 5.132 4.527 -0.000 0.000 0.302 26 F C 0.571 176.309 175.800 -0.103 0.000 1.143 26 F CA -0.672 57.258 58.000 -0.116 0.000 1.104 26 F CB 0.483 39.359 39.000 -0.206 0.000 1.516 26 F HN 0.356 nan 8.300 nan 0.000 0.511 27 R N -0.453 120.050 120.500 0.004 0.000 3.197 27 R HA 0.411 4.750 4.340 -0.000 0.000 0.261 27 R C -2.460 173.701 176.300 -0.231 0.000 1.015 27 R CA -0.587 55.509 56.100 -0.008 0.000 0.949 27 R CB 0.654 30.957 30.300 0.005 0.000 1.256 27 R HN 0.451 nan 8.270 nan 0.000 0.514 28 F N 0.673 120.635 119.950 0.019 0.000 2.556 28 F HA 0.809 5.336 4.527 -0.000 0.000 0.327 28 F C 0.751 176.500 175.800 -0.085 0.000 1.059 28 F CA -0.408 57.585 58.000 -0.012 0.000 0.953 28 F CB 2.739 41.728 39.000 -0.018 0.000 1.227 28 F HN 0.588 nan 8.300 nan 0.000 0.478 29 G N 0.422 109.265 108.800 0.072 0.000 2.741 29 G HA2 0.663 4.623 3.960 -0.000 0.000 0.293 29 G HA3 0.663 4.623 3.960 -0.000 0.000 0.293 29 G C -1.981 172.866 174.900 -0.089 0.000 1.457 29 G CA -0.784 44.186 45.100 -0.215 0.000 1.098 29 G HN 0.838 nan 8.290 nan 0.000 0.536 30 A N 2.517 125.239 122.820 -0.163 0.000 2.340 30 A HA 0.791 5.111 4.320 -0.000 0.000 0.331 30 A C -0.563 177.126 177.584 0.176 0.000 1.140 30 A CA -0.727 51.334 52.037 0.042 0.000 0.801 30 A CB 1.589 20.607 19.000 0.030 0.000 1.234 30 A HN 0.876 nan 8.150 nan 0.000 0.469 31 L N 4.160 125.580 121.223 0.327 0.000 2.297 31 L HA 0.501 4.841 4.340 -0.000 0.000 0.277 31 L C -1.249 175.708 176.870 0.145 0.000 1.040 31 L CA -0.211 54.834 54.840 0.341 0.000 0.867 31 L CB 0.565 42.726 42.059 0.170 0.000 1.244 31 L HN 0.477 nan 8.230 nan 0.000 0.433 32 V N 5.290 125.278 119.914 0.124 0.000 2.547 32 V HA 0.464 4.584 4.120 -0.000 0.000 0.299 32 V C 0.416 176.541 176.094 0.053 0.000 1.040 32 V CA -0.617 61.728 62.300 0.075 0.000 0.913 32 V CB 2.296 34.164 31.823 0.074 0.000 0.992 32 V HN 0.446 nan 8.190 nan 0.000 0.449 33 V N 4.111 124.043 119.914 0.030 0.000 2.973 33 V HA 0.700 4.820 4.120 -0.000 0.000 0.314 33 V C -0.259 175.840 176.094 0.008 0.000 1.066 33 V CA -0.372 61.934 62.300 0.010 0.000 1.021 33 V CB 2.034 33.859 31.823 0.002 0.000 1.076 33 V HN 0.625 nan 8.190 nan 0.000 0.462 34 V N 1.171 121.074 119.914 -0.018 0.000 2.882 34 V HA 0.869 4.989 4.120 -0.000 0.000 0.295 34 V C -0.247 175.808 176.094 -0.064 0.000 1.273 34 V CA 0.681 62.965 62.300 -0.027 0.000 0.949 34 V CB 1.686 33.469 31.823 -0.067 0.000 1.071 34 V HN 1.185 nan 8.190 nan 0.000 0.432 35 G N 3.820 112.635 108.800 0.025 0.000 2.619 35 G HA2 0.581 4.541 3.960 -0.000 0.000 0.305 35 G HA3 0.581 4.541 3.960 -0.000 0.000 0.305 35 G C -0.694 174.353 174.900 0.244 0.000 1.330 35 G CA 0.360 45.506 45.100 0.076 0.000 0.789 35 G HN 0.897 nan 8.290 nan 0.000 0.487 36 D N -2.802 117.734 120.400 0.227 0.000 2.448 36 D HA 0.162 4.802 4.640 -0.000 0.000 0.256 36 D C 1.075 177.431 176.300 0.092 0.000 1.108 36 D CA -0.103 54.005 54.000 0.179 0.000 0.848 36 D CB 0.469 41.380 40.800 0.185 0.000 1.281 36 D HN 0.543 nan 8.370 nan 0.000 0.509 37 R N -1.022 119.524 120.500 0.078 0.000 3.763 37 R HA -0.124 4.216 4.340 -0.000 0.000 0.449 37 R C 0.149 176.472 176.300 0.038 0.000 1.030 37 R CA 0.762 56.889 56.100 0.046 0.000 1.126 37 R CB -1.851 28.470 30.300 0.036 0.000 1.786 37 R HN 0.143 nan 8.270 nan 0.000 0.522 38 Q N -0.078 119.751 119.800 0.048 0.000 2.179 38 Q HA 0.249 4.589 4.340 -0.000 0.000 0.213 38 Q C 0.989 177.012 176.000 0.038 0.000 0.833 38 Q CA 1.048 56.873 55.803 0.037 0.000 0.990 38 Q CB 1.726 30.483 28.738 0.032 0.000 1.132 38 Q HN 0.558 nan 8.270 nan 0.000 0.493 39 G N 1.328 110.153 108.800 0.041 0.000 2.151 39 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.156 39 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.156 39 G C -0.145 174.779 174.900 0.040 0.000 1.017 39 G CA -0.630 44.489 45.100 0.031 0.000 0.686 39 G HN 0.150 nan 8.290 nan 0.000 0.503 40 R N -0.047 120.489 120.500 0.060 0.000 2.575 40 R HA 0.531 4.871 4.340 -0.000 0.000 0.292 40 R C -0.121 176.186 176.300 0.012 0.000 1.246 40 R CA -0.443 55.689 56.100 0.054 0.000 0.973 40 R CB 2.145 32.529 30.300 0.139 0.000 1.187 40 R HN 0.399 nan 8.270 nan 0.000 0.478 41 V N -0.660 119.236 119.914 -0.030 0.000 3.019 41 V HA 0.985 5.105 4.120 -0.000 0.000 0.317 41 V C 0.350 176.387 176.094 -0.095 0.000 1.094 41 V CA -0.985 61.279 62.300 -0.060 0.000 1.000 41 V CB 2.051 33.856 31.823 -0.031 0.000 1.060 41 V HN 0.717 nan 8.190 nan 0.000 0.443 42 G N 0.608 109.346 108.800 -0.103 0.000 2.660 42 G HA2 0.673 4.633 3.960 -0.000 0.000 0.294 42 G HA3 0.673 4.633 3.960 -0.000 0.000 0.294 42 G C -2.203 172.671 174.900 -0.043 0.000 1.369 42 G CA -0.737 44.306 45.100 -0.095 0.000 0.912 42 G HN 0.840 nan 8.290 nan 0.000 0.479 43 L N 0.902 122.120 121.223 -0.008 0.000 2.409 43 L HA 0.879 5.219 4.340 -0.000 0.000 0.272 43 L C 0.181 177.098 176.870 0.078 0.000 0.980 43 L CA -0.524 54.337 54.840 0.035 0.000 0.826 43 L CB 1.611 43.702 42.059 0.054 0.000 1.268 43 L HN 0.903 nan 8.230 nan 0.000 0.407 44 G N 3.001 111.863 108.800 0.103 0.000 2.533 44 G HA2 0.666 4.626 3.960 -0.000 0.000 0.304 44 G HA3 0.666 4.626 3.960 -0.000 0.000 0.304 44 G C -2.148 172.880 174.900 0.214 0.000 1.263 44 G CA -0.421 44.770 45.100 0.151 0.000 0.964 44 G HN 0.420 nan 8.290 nan 0.000 0.479 45 F N 0.900 120.816 119.950 -0.056 0.000 2.653 45 F HA 0.678 5.205 4.527 -0.000 0.000 0.327 45 F C -0.003 175.677 175.800 -0.201 0.000 1.195 45 F CA -0.950 57.003 58.000 -0.079 0.000 0.993 45 F CB 1.820 40.800 39.000 -0.034 0.000 1.259 45 F HN 0.755 nan 8.300 nan 0.000 0.478 46 G N 4.289 112.817 108.800 -0.452 0.000 2.482 46 G HA2 0.634 4.594 3.960 -0.000 0.000 0.317 46 G HA3 0.634 4.594 3.960 -0.000 0.000 0.317 46 G C -1.792 172.801 174.900 -0.511 0.000 1.241 46 G CA -0.962 43.855 45.100 -0.471 0.000 0.967 46 G HN 0.498 nan 8.290 nan 0.000 0.482 47 K N 0.131 120.313 120.400 -0.363 0.000 2.376 47 K HA 0.765 5.085 4.320 -0.000 0.000 0.257 47 K C -0.386 176.177 176.600 -0.061 0.000 0.939 47 K CA -0.341 55.809 56.287 -0.229 0.000 0.809 47 K CB 2.406 34.772 32.500 -0.222 0.000 1.121 47 K HN 0.777 nan 8.250 nan 0.000 0.425 48 A N 2.934 125.768 122.820 0.023 0.000 2.612 48 A HA 0.532 4.852 4.320 -0.000 0.000 0.293 48 A C -2.491 175.183 177.584 0.150 0.000 1.075 48 A CA -1.434 50.643 52.037 0.067 0.000 0.680 48 A CB 0.987 20.015 19.000 0.048 0.000 1.279 48 A HN 0.464 nan 8.150 nan 0.000 0.411 49 P HA -0.017 nan 4.420 nan 0.000 0.226 49 P C -0.031 177.418 177.300 0.249 0.000 1.146 49 P CA 1.615 64.833 63.100 0.196 0.000 0.773 49 P CB 0.352 32.125 31.700 0.121 0.000 0.772 50 E N -2.239 118.029 120.200 0.114 0.000 2.321 50 E HA 0.171 4.521 4.350 -0.000 0.000 0.278 50 E C 0.752 177.197 176.600 -0.259 0.000 0.902 50 E CA -0.556 55.766 56.400 -0.131 0.000 0.758 50 E CB 0.937 30.578 29.700 -0.098 0.000 1.213 50 E HN -0.352 nan 8.360 nan 0.000 0.426 51 V N 4.443 123.979 119.914 -0.630 0.000 2.220 51 V HA -0.197 3.923 4.120 -0.000 0.000 0.250 51 V C -1.064 174.913 176.094 -0.195 0.000 1.056 51 V CA 2.201 64.233 62.300 -0.447 0.000 1.016 51 V CB -1.657 29.817 31.823 -0.581 0.000 0.639 51 V HN 0.655 nan 8.190 nan 0.000 0.446 52 P HA -0.206 nan 4.420 nan 0.000 0.217 52 P C 2.002 179.270 177.300 -0.053 0.000 1.162 52 P CA 1.796 64.841 63.100 -0.091 0.000 0.901 52 P CB -0.201 31.450 31.700 -0.083 0.000 0.793 53 L N -1.429 119.763 121.223 -0.051 0.000 1.989 53 L HA -0.233 4.107 4.340 -0.000 0.000 0.211 53 L C 2.510 179.385 176.870 0.009 0.000 1.071 53 L CA 2.139 56.974 54.840 -0.009 0.000 0.749 53 L CB -1.683 40.375 42.059 -0.000 0.000 0.890 53 L HN -0.015 nan 8.230 nan 0.000 0.431 54 A N 0.221 123.036 122.820 -0.009 0.000 1.883 54 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 54 A C 2.333 179.913 177.584 -0.007 0.000 1.186 54 A CA 1.976 54.007 52.037 -0.011 0.000 0.624 54 A CB -0.996 18.000 19.000 -0.006 0.000 0.822 54 A HN 0.224 nan 8.150 nan 0.000 0.444 55 V N 0.026 119.934 119.914 -0.010 0.000 2.439 55 V HA -0.304 3.816 4.120 -0.000 0.000 0.253 55 V C 2.706 178.824 176.094 0.040 0.000 1.074 55 V CA 2.305 64.611 62.300 0.011 0.000 1.076 55 V CB -0.820 30.999 31.823 -0.007 0.000 0.664 55 V HN 0.593 nan 8.190 nan 0.000 0.461 56 Q N 0.650 120.476 119.800 0.043 0.000 1.937 56 Q HA -0.109 4.231 4.340 -0.000 0.000 0.198 56 Q C 2.355 178.434 176.000 0.133 0.000 0.977 56 Q CA 1.622 57.465 55.803 0.067 0.000 0.836 56 Q CB -0.312 28.452 28.738 0.043 0.000 0.899 56 Q HN 0.630 nan 8.270 nan 0.000 0.437 57 K N 0.571 121.072 120.400 0.169 0.000 2.077 57 K HA -0.222 4.098 4.320 -0.000 0.000 0.213 57 K C 2.061 178.932 176.600 0.452 0.000 1.051 57 K CA 1.661 58.151 56.287 0.337 0.000 0.929 57 K CB -0.452 32.282 32.500 0.389 0.000 0.715 57 K HN 0.263 nan 8.250 nan 0.000 0.451 58 A N 1.433 124.408 122.820 0.258 0.000 1.940 58 A HA -0.214 4.106 4.320 -0.000 0.000 0.221 58 A C 2.510 180.236 177.584 0.236 0.000 1.190 58 A CA 2.261 54.427 52.037 0.215 0.000 0.647 58 A CB -1.544 17.509 19.000 0.089 0.000 0.821 58 A HN 0.508 nan 8.150 nan 0.000 0.457 59 G N -2.097 106.816 108.800 0.188 0.000 2.450 59 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.220 59 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.220 59 G C 1.504 176.519 174.900 0.192 0.000 1.130 59 G CA 1.355 46.548 45.100 0.155 0.000 0.760 59 G HN 0.613 nan 8.290 nan 0.000 0.557 60 Y N 0.649 120.990 120.300 0.069 0.000 2.153 60 Y HA 0.001 4.551 4.550 -0.000 0.000 0.289 60 Y C 2.395 178.256 175.900 -0.065 0.000 1.127 60 Y CA 0.643 58.718 58.100 -0.042 0.000 1.131 60 Y CB -0.629 37.730 38.460 -0.167 0.000 0.995 60 Y HN 0.295 nan 8.280 nan 0.000 0.505 61 Y N -0.001 120.144 120.300 -0.260 0.000 2.373 61 Y HA 0.002 4.552 4.550 -0.000 0.000 0.293 61 Y C 2.643 178.432 175.900 -0.184 0.000 1.129 61 Y CA 0.837 58.727 58.100 -0.350 0.000 1.226 61 Y CB -0.843 37.518 38.460 -0.165 0.000 1.000 61 Y HN 0.206 nan 8.280 nan 0.000 0.549 62 A N 1.150 124.017 122.820 0.079 0.000 1.842 62 A HA -0.298 4.022 4.320 -0.000 0.000 0.217 62 A C 2.222 179.760 177.584 -0.078 0.000 1.206 62 A CA 2.325 54.371 52.037 0.015 0.000 0.630 62 A CB -0.809 18.207 19.000 0.027 0.000 0.839 62 A HN 0.435 nan 8.150 nan 0.000 0.447 63 R N -0.989 119.458 120.500 -0.088 0.000 2.139 63 R HA -0.172 4.168 4.340 -0.000 0.000 0.243 63 R C 2.476 178.701 176.300 -0.124 0.000 1.145 63 R CA 1.683 57.697 56.100 -0.143 0.000 0.976 63 R CB -0.345 29.957 30.300 0.004 0.000 0.866 63 R HN 0.666 nan 8.270 nan 0.000 0.449 64 R N 1.341 121.761 120.500 -0.134 0.000 2.061 64 R HA -0.107 4.233 4.340 -0.000 0.000 0.230 64 R C 0.490 176.732 176.300 -0.096 0.000 1.140 64 R CA 1.648 57.662 56.100 -0.144 0.000 0.940 64 R CB -0.144 29.980 30.300 -0.293 0.000 0.839 64 R HN 0.060 nan 8.270 nan 0.000 0.429 65 N N 0.713 119.364 118.700 -0.081 0.000 2.602 65 N HA 0.164 4.904 4.740 -0.000 0.000 0.238 65 N C -1.060 174.405 175.510 -0.074 0.000 1.084 65 N CA -0.086 52.930 53.050 -0.057 0.000 0.952 65 N CB 0.473 38.943 38.487 -0.029 0.000 1.244 65 N HN 0.155 nan 8.380 nan 0.000 0.512 66 M N 1.621 121.171 119.600 -0.083 0.000 2.791 66 M HA 0.560 5.039 4.480 -0.000 0.000 0.286 66 M C -1.297 174.965 176.300 -0.063 0.000 1.238 66 M CA -1.298 53.945 55.300 -0.096 0.000 0.762 66 M CB 2.116 34.623 32.600 -0.155 0.000 1.758 66 M HN 0.143 nan 8.290 nan 0.000 0.447 67 V N 1.284 121.165 119.914 -0.055 0.000 2.882 67 V HA 0.303 4.423 4.120 -0.000 0.000 0.295 67 V C -1.577 174.504 176.094 -0.022 0.000 1.273 67 V CA -0.603 61.676 62.300 -0.035 0.000 0.949 67 V CB 2.213 34.013 31.823 -0.039 0.000 1.071 67 V HN 0.903 nan 8.190 nan 0.000 0.432 68 E N 5.322 125.516 120.200 -0.011 0.000 2.384 68 E HA 0.527 4.877 4.350 -0.000 0.000 0.266 68 E C -0.954 175.640 176.600 -0.010 0.000 1.012 68 E CA -0.410 55.989 56.400 -0.002 0.000 0.901 68 E CB 1.641 31.343 29.700 0.004 0.000 0.967 68 E HN 0.528 nan 8.360 nan 0.000 0.435 69 V N 5.365 125.275 119.914 -0.007 0.000 2.407 69 V HA 0.272 4.392 4.120 -0.000 0.000 0.291 69 V C -1.933 174.151 176.094 -0.017 0.000 1.018 69 V CA -1.808 60.482 62.300 -0.017 0.000 0.842 69 V CB 1.819 33.633 31.823 -0.015 0.000 0.996 69 V HN 0.801 nan 8.190 nan 0.000 0.426 70 P HA 0.125 nan 4.420 nan 0.000 0.235 70 P C 0.198 177.480 177.300 -0.030 0.000 1.720 70 P CA 0.002 63.084 63.100 -0.029 0.000 1.003 70 P CB 0.038 31.711 31.700 -0.045 0.000 1.968 71 L N 0.651 121.864 121.223 -0.018 0.000 2.456 71 L HA 0.028 4.367 4.340 -0.000 0.000 0.266 71 L C 1.103 177.964 176.870 -0.015 0.000 1.258 71 L CA 0.753 55.583 54.840 -0.016 0.000 0.823 71 L CB -0.140 41.916 42.059 -0.006 0.000 1.100 71 L HN 0.259 nan 8.230 nan 0.000 0.531 72 Q N 1.268 121.061 119.800 -0.012 0.000 3.782 72 Q HA 0.147 4.487 4.340 -0.000 0.000 0.173 72 Q C -0.920 175.078 176.000 -0.004 0.000 0.841 72 Q CA -0.192 55.607 55.803 -0.008 0.000 0.810 72 Q CB 0.306 29.038 28.738 -0.011 0.000 1.481 72 Q HN 0.718 nan 8.270 nan 0.000 0.465 73 N N 1.387 120.086 118.700 -0.001 0.000 2.780 73 N HA -0.211 4.529 4.740 -0.000 0.000 0.248 73 N C 0.209 175.719 175.510 -0.000 0.000 1.102 73 N CA 0.496 53.547 53.050 0.000 0.000 0.697 73 N CB -0.670 37.818 38.487 0.002 0.000 1.028 73 N HN 0.945 nan 8.380 nan 0.000 0.554 74 G N -0.703 108.097 108.800 -0.001 0.000 2.198 74 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.257 74 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.257 74 G C -0.101 174.796 174.900 -0.004 0.000 1.042 74 G CA 0.923 46.023 45.100 -0.001 0.000 0.791 74 G HN 0.554 nan 8.290 nan 0.000 0.502 75 T N -0.932 113.617 114.554 -0.008 0.000 2.840 75 T HA 0.540 4.890 4.350 -0.000 0.000 0.317 75 T C 0.123 174.808 174.700 -0.025 0.000 1.401 75 T CA -0.062 62.031 62.100 -0.012 0.000 1.028 75 T CB 1.437 70.301 68.868 -0.007 0.000 1.317 75 T HN 1.045 nan 8.240 nan 0.000 0.495 76 I N 5.177 125.726 120.570 -0.035 0.000 2.815 76 I HA 0.215 4.385 4.170 -0.000 0.000 0.291 76 I C -1.014 175.055 176.117 -0.080 0.000 1.209 76 I CA -1.771 59.489 61.300 -0.068 0.000 1.431 76 I CB 1.482 39.435 38.000 -0.079 0.000 1.351 76 I HN 0.534 nan 8.210 nan 0.000 0.585 77 P HA -0.188 nan 4.420 nan 0.000 0.214 77 P C -0.107 177.178 177.300 -0.025 0.000 1.163 77 P CA 1.982 65.026 63.100 -0.093 0.000 0.889 77 P CB 0.107 31.725 31.700 -0.137 0.000 0.790 78 H N -1.415 117.657 119.070 0.003 0.000 4.265 78 H HA 0.668 5.224 4.556 -0.000 0.000 0.401 78 H C -0.605 174.725 175.328 0.003 0.000 1.309 78 H CA -0.782 55.267 56.048 0.003 0.000 0.947 78 H CB -0.204 29.560 29.762 0.003 0.000 0.953 78 H HN -0.079 nan 8.280 nan 0.000 0.744 79 E N 0.275 120.749 120.200 0.457 0.000 2.343 79 E HA 0.571 4.921 4.350 -0.000 0.000 0.278 79 E C -0.926 175.832 176.600 0.262 0.000 0.910 79 E CA -0.770 55.766 56.400 0.226 0.000 0.757 79 E CB 2.725 32.493 29.700 0.114 0.000 1.218 79 E HN 0.735 nan 8.360 nan 0.000 0.435 80 I N -2.429 118.228 120.570 0.146 0.000 3.516 80 I HA 0.761 4.931 4.170 -0.000 0.000 0.302 80 I C -0.936 175.218 176.117 0.062 0.000 1.143 80 I CA -1.286 60.080 61.300 0.110 0.000 1.003 80 I CB 2.304 40.370 38.000 0.109 0.000 1.347 80 I HN 0.424 nan 8.210 nan 0.000 0.486 81 E N 0.590 120.821 120.200 0.052 0.000 2.311 81 E HA 0.577 4.927 4.350 -0.000 0.000 0.281 81 E C -1.817 174.810 176.600 0.045 0.000 0.905 81 E CA -0.560 55.864 56.400 0.041 0.000 0.778 81 E CB 3.170 32.891 29.700 0.035 0.000 1.240 81 E HN 0.392 nan 8.360 nan 0.000 0.410 82 V N 2.703 122.646 119.914 0.048 0.000 2.588 82 V HA 0.334 4.454 4.120 -0.000 0.000 0.304 82 V C -0.423 175.721 176.094 0.082 0.000 1.042 82 V CA -0.646 61.691 62.300 0.061 0.000 0.877 82 V CB 1.989 33.844 31.823 0.053 0.000 0.996 82 V HN 0.624 nan 8.190 nan 0.000 0.425 83 E N 2.909 123.167 120.200 0.096 0.000 2.202 83 E HA 0.557 4.907 4.350 -0.000 0.000 0.272 83 E C -1.744 174.980 176.600 0.205 0.000 0.951 83 E CA -0.613 55.854 56.400 0.111 0.000 0.813 83 E CB 2.277 32.015 29.700 0.063 0.000 1.151 83 E HN 0.485 nan 8.360 nan 0.000 0.398 84 F N 2.562 122.521 119.950 0.016 0.000 3.034 84 F HA 0.415 4.942 4.527 -0.000 0.000 0.371 84 F C 0.162 175.974 175.800 0.019 0.000 1.233 84 F CA 0.390 58.403 58.000 0.023 0.000 1.134 84 F CB 0.549 39.577 39.000 0.047 0.000 1.495 84 F HN 0.679 nan 8.300 nan 0.000 0.563 85 G N 3.592 112.162 108.800 -0.383 0.000 2.509 85 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.259 85 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.259 85 G C 0.621 175.441 174.900 -0.133 0.000 1.169 85 G CA 0.072 44.966 45.100 -0.343 0.000 0.953 85 G HN 1.570 nan 8.290 nan 0.000 0.563 86 A N -0.284 122.481 122.820 -0.092 0.000 2.275 86 A HA 0.628 4.948 4.320 -0.000 0.000 0.212 86 A C 1.266 178.846 177.584 -0.005 0.000 1.201 86 A CA 1.610 53.623 52.037 -0.041 0.000 0.843 86 A CB -0.181 18.796 19.000 -0.039 0.000 0.873 86 A HN 1.519 nan 8.150 nan 0.000 0.492 87 S N 0.547 116.261 115.700 0.023 0.000 2.513 87 S HA 0.464 4.933 4.470 -0.000 0.000 0.276 87 S C -0.186 174.460 174.600 0.077 0.000 1.254 87 S CA -0.466 57.773 58.200 0.065 0.000 1.053 87 S CB 1.261 64.528 63.200 0.112 0.000 0.958 87 S HN 0.473 nan 8.310 nan 0.000 0.491 88 K N 2.785 123.218 120.400 0.055 0.000 2.443 88 K HA 0.598 4.917 4.320 -0.000 0.000 0.252 88 K C -1.598 175.028 176.600 0.043 0.000 0.933 88 K CA -0.587 55.732 56.287 0.054 0.000 0.792 88 K CB 1.309 33.830 32.500 0.036 0.000 1.185 88 K HN 0.685 nan 8.250 nan 0.000 0.425 89 I N 4.538 125.136 120.570 0.046 0.000 2.509 89 I HA 0.377 4.547 4.170 -0.000 0.000 0.293 89 I C -1.348 174.786 176.117 0.028 0.000 1.020 89 I CA -1.025 60.294 61.300 0.032 0.000 1.088 89 I CB 1.826 39.841 38.000 0.026 0.000 1.267 89 I HN 0.364 nan 8.210 nan 0.000 0.430 90 V N 7.811 127.738 119.914 0.022 0.000 2.417 90 V HA 0.440 4.560 4.120 -0.000 0.000 0.291 90 V C -0.272 175.834 176.094 0.020 0.000 1.024 90 V CA -0.664 61.650 62.300 0.023 0.000 0.861 90 V CB 1.527 33.362 31.823 0.020 0.000 0.985 90 V HN 0.462 nan 8.190 nan 0.000 0.436 91 L N 4.712 125.950 121.223 0.025 0.000 2.322 91 L HA 0.634 4.974 4.340 -0.000 0.000 0.281 91 L C -0.215 176.671 176.870 0.028 0.000 1.014 91 L CA -0.393 54.459 54.840 0.020 0.000 0.815 91 L CB 1.798 43.863 42.059 0.011 0.000 1.247 91 L HN 0.655 nan 8.230 nan 0.000 0.421 92 K N 5.756 126.169 120.400 0.021 0.000 2.640 92 K HA 0.389 4.708 4.320 -0.000 0.000 0.245 92 K C -2.516 174.095 176.600 0.019 0.000 0.962 92 K CA -1.568 54.735 56.287 0.026 0.000 0.896 92 K CB 2.221 34.734 32.500 0.023 0.000 1.147 92 K HN 0.256 nan 8.250 nan 0.000 0.445 93 P HA -0.096 nan 4.420 nan 0.000 0.264 93 P C -0.998 176.310 177.300 0.014 0.000 1.173 93 P CA 0.239 63.347 63.100 0.014 0.000 0.761 93 P CB 0.949 32.663 31.700 0.023 0.000 0.794 94 A N 2.471 125.296 122.820 0.009 0.000 2.430 94 A HA 0.721 5.041 4.320 -0.000 0.000 0.300 94 A C -0.392 177.196 177.584 0.007 0.000 1.124 94 A CA -0.654 51.388 52.037 0.008 0.000 0.766 94 A CB 1.397 20.401 19.000 0.006 0.000 1.328 94 A HN 0.583 nan 8.150 nan 0.000 0.424 95 A N 1.321 124.145 122.820 0.007 0.000 2.425 95 A HA 0.600 4.920 4.320 -0.000 0.000 0.249 95 A C -2.395 175.192 177.584 0.005 0.000 1.084 95 A CA -1.138 50.903 52.037 0.006 0.000 0.781 95 A CB -0.780 18.224 19.000 0.006 0.000 1.019 95 A HN 0.530 nan 8.150 nan 0.000 0.490 96 P HA 0.097 nan 4.420 nan 0.000 0.263 96 P C 0.831 178.133 177.300 0.004 0.000 1.162 96 P CA 2.449 65.551 63.100 0.004 0.000 0.758 96 P CB 0.304 32.006 31.700 0.004 0.000 0.773 97 G N 1.723 110.525 108.800 0.003 0.000 2.291 97 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.271 97 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.271 97 G C 0.584 175.486 174.900 0.003 0.000 1.099 97 G CA 0.299 45.401 45.100 0.003 0.000 0.919 97 G HN 0.508 nan 8.290 nan 0.000 0.496 98 T N -1.128 113.428 114.554 0.004 0.000 3.075 98 T HA 0.570 4.920 4.350 -0.000 0.000 0.251 98 T C 1.301 176.003 174.700 0.003 0.000 0.979 98 T CA 1.552 63.654 62.100 0.004 0.000 1.033 98 T CB 0.662 69.532 68.868 0.004 0.000 1.104 98 T HN 2.252 nan 8.240 nan 0.000 0.473 99 G N 1.424 110.226 108.800 0.003 0.000 2.587 99 G HA2 0.027 3.987 3.960 -0.000 0.000 0.686 99 G HA3 0.027 3.987 3.960 -0.000 0.000 0.686 99 G C -0.589 174.313 174.900 0.003 0.000 1.236 99 G CA -0.612 44.490 45.100 0.003 0.000 0.820 99 G HN 0.966 nan 8.290 nan 0.000 0.645 100 V N -0.027 119.889 119.914 0.002 0.000 2.408 100 V HA 0.720 4.839 4.120 -0.000 0.000 0.267 100 V C 0.774 176.869 176.094 0.002 0.000 1.047 100 V CA -0.807 61.494 62.300 0.002 0.000 0.937 100 V CB 1.071 32.895 31.823 0.001 0.000 0.999 100 V HN 1.631 nan 8.190 nan 0.000 0.472 101 I N 3.412 123.983 120.570 0.002 0.000 2.354 101 I HA 1.003 5.173 4.170 -0.000 0.000 0.286 101 I C -0.227 175.891 176.117 0.002 0.000 1.007 101 I CA -0.565 60.737 61.300 0.002 0.000 1.167 101 I CB 0.427 38.429 38.000 0.003 0.000 1.320 101 I HN 1.087 nan 8.210 nan 0.000 0.458 102 A N 4.093 126.914 122.820 0.001 0.000 2.410 102 A HA 0.764 5.084 4.320 -0.000 0.000 0.300 102 A C -0.136 177.447 177.584 -0.001 0.000 1.077 102 A CA -0.270 51.767 52.037 0.000 0.000 0.610 102 A CB 0.209 19.209 19.000 -0.001 0.000 1.371 102 A HN 1.129 nan 8.150 nan 0.000 0.510 103 G N -1.458 107.341 108.800 -0.002 0.000 2.631 103 G HA2 0.569 4.529 3.960 -0.000 0.000 0.271 103 G HA3 0.569 4.529 3.960 -0.000 0.000 0.271 103 G C 1.077 175.974 174.900 -0.005 0.000 1.302 103 G CA 0.539 45.637 45.100 -0.004 0.000 1.002 103 G HN 1.913 nan 8.290 nan 0.000 0.519 104 A N -1.232 121.584 122.820 -0.006 0.000 1.975 104 A HA 0.192 4.512 4.320 -0.000 0.000 0.215 104 A C 2.443 180.021 177.584 -0.009 0.000 1.170 104 A CA 1.330 53.364 52.037 -0.005 0.000 0.656 104 A CB -0.392 18.606 19.000 -0.003 0.000 0.821 104 A HN 0.433 nan 8.150 nan 0.000 0.449 105 V N 1.452 121.357 119.914 -0.015 0.000 2.216 105 V HA -0.149 3.971 4.120 -0.000 0.000 0.242 105 V C -0.008 176.071 176.094 -0.025 0.000 1.042 105 V CA 2.496 64.781 62.300 -0.025 0.000 0.991 105 V CB -1.448 30.352 31.823 -0.038 0.000 0.633 105 V HN 0.428 nan 8.190 nan 0.000 0.449 106 P HA -0.248 nan 4.420 nan 0.000 0.216 106 P C 1.620 178.911 177.300 -0.013 0.000 1.150 106 P CA 1.967 65.055 63.100 -0.019 0.000 0.843 106 P CB -0.188 31.505 31.700 -0.012 0.000 0.787 107 R N 0.836 121.330 120.500 -0.009 0.000 2.097 107 R HA -0.163 4.177 4.340 -0.000 0.000 0.236 107 R C 2.372 178.669 176.300 -0.005 0.000 1.135 107 R CA 2.234 58.331 56.100 -0.005 0.000 0.934 107 R CB -1.328 28.970 30.300 -0.003 0.000 0.846 107 R HN 0.032 nan 8.270 nan 0.000 0.431 108 A N 1.351 124.168 122.820 -0.005 0.000 1.940 108 A HA -0.213 4.107 4.320 -0.000 0.000 0.221 108 A C 2.307 179.889 177.584 -0.004 0.000 1.190 108 A CA 2.076 54.111 52.037 -0.003 0.000 0.647 108 A CB -0.712 18.285 19.000 -0.006 0.000 0.821 108 A HN 0.499 nan 8.150 nan 0.000 0.457 109 I N -0.660 119.904 120.570 -0.011 0.000 2.193 109 I HA -0.226 3.944 4.170 -0.000 0.000 0.240 109 I C 2.436 178.548 176.117 -0.008 0.000 1.084 109 I CA 1.131 62.424 61.300 -0.012 0.000 1.365 109 I CB -0.526 37.461 38.000 -0.021 0.000 1.064 109 I HN 0.305 nan 8.210 nan 0.000 0.410 110 L N 0.570 121.788 121.223 -0.008 0.000 2.012 110 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 110 L C 2.559 179.430 176.870 0.000 0.000 1.073 110 L CA 1.630 56.466 54.840 -0.006 0.000 0.748 110 L CB -0.788 41.267 42.059 -0.006 0.000 0.891 110 L HN 0.282 nan 8.230 nan 0.000 0.431 111 E N 0.253 120.454 120.200 0.003 0.000 2.070 111 E HA -0.228 4.122 4.350 -0.000 0.000 0.197 111 E C 2.193 178.802 176.600 0.015 0.000 1.004 111 E CA 1.189 57.593 56.400 0.008 0.000 0.805 111 E CB -0.171 29.535 29.700 0.009 0.000 0.744 111 E HN 0.493 nan 8.360 nan 0.000 0.451 112 L N 0.003 121.236 121.223 0.017 0.000 2.552 112 L HA 0.035 4.375 4.340 -0.000 0.000 0.227 112 L C 2.154 179.041 176.870 0.029 0.000 1.146 112 L CA 0.098 54.956 54.840 0.029 0.000 0.858 112 L CB -0.136 41.939 42.059 0.028 0.000 0.969 112 L HN 0.119 nan 8.230 nan 0.000 0.451 113 A N -0.423 122.406 122.820 0.016 0.000 2.030 113 A HA 0.317 4.637 4.320 -0.000 0.000 0.215 113 A C 1.760 179.354 177.584 0.017 0.000 1.164 113 A CA 0.991 53.036 52.037 0.013 0.000 0.697 113 A CB 0.013 19.013 19.000 -0.001 0.000 0.827 113 A HN 0.444 nan 8.150 nan 0.000 0.457 114 G N -1.819 106.990 108.800 0.016 0.000 2.175 114 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.182 114 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.182 114 G C 0.085 174.989 174.900 0.007 0.000 1.003 114 G CA -0.081 45.028 45.100 0.015 0.000 0.666 114 G HN 0.758 nan 8.290 nan 0.000 0.506 115 V N 0.626 120.542 119.914 0.003 0.000 2.834 115 V HA 0.668 4.788 4.120 -0.000 0.000 0.301 115 V C 1.269 177.364 176.094 0.001 0.000 1.066 115 V CA 0.904 63.203 62.300 -0.001 0.000 1.052 115 V CB 1.410 33.230 31.823 -0.005 0.000 1.021 115 V HN 0.267 nan 8.190 nan 0.000 0.480 116 T N 0.133 114.688 114.554 0.001 0.000 3.176 116 T HA 0.166 4.516 4.350 -0.000 0.000 0.259 116 T C -0.181 174.520 174.700 0.002 0.000 0.978 116 T CA 0.134 62.236 62.100 0.002 0.000 1.050 116 T CB 0.408 69.278 68.868 0.002 0.000 1.136 116 T HN 0.766 nan 8.240 nan 0.000 0.465 117 D N 0.918 121.318 120.400 0.001 0.000 2.696 117 D HA 0.632 5.272 4.640 -0.000 0.000 0.251 117 D C -1.324 174.977 176.300 0.001 0.000 1.188 117 D CA -0.302 53.699 54.000 0.002 0.000 0.876 117 D CB 2.778 43.580 40.800 0.003 0.000 1.334 117 D HN 0.165 nan 8.370 nan 0.000 0.540 118 I N 1.309 121.880 120.570 0.002 0.000 2.744 118 I HA 0.143 4.313 4.170 -0.000 0.000 0.285 118 I C -2.111 174.008 176.117 0.004 0.000 1.530 118 I CA -0.325 60.976 61.300 0.002 0.000 1.064 118 I CB 1.445 39.444 38.000 -0.001 0.000 1.429 118 I HN 0.308 nan 8.210 nan 0.000 0.425 119 L N 7.152 128.378 121.223 0.006 0.000 2.276 119 L HA 0.724 5.064 4.340 -0.000 0.000 0.286 119 L C -0.189 176.686 176.870 0.008 0.000 1.061 119 L CA -0.337 54.507 54.840 0.007 0.000 0.807 119 L CB 1.297 43.361 42.059 0.009 0.000 1.177 119 L HN 0.775 nan 8.230 nan 0.000 0.429 120 T N 0.429 114.987 114.554 0.007 0.000 2.900 120 T HA 0.664 5.014 4.350 -0.000 0.000 0.303 120 T C -0.832 173.872 174.700 0.007 0.000 1.142 120 T CA -1.021 61.084 62.100 0.008 0.000 1.007 120 T CB 2.995 71.866 68.868 0.005 0.000 1.156 120 T HN 0.379 nan 8.240 nan 0.000 0.490 121 K N 0.329 120.734 120.400 0.009 0.000 2.501 121 K HA 0.458 4.778 4.320 -0.000 0.000 0.252 121 K C -1.361 175.245 176.600 0.010 0.000 0.934 121 K CA -0.403 55.889 56.287 0.009 0.000 0.797 121 K CB 2.154 34.660 32.500 0.009 0.000 1.270 121 K HN 0.733 nan 8.250 nan 0.000 0.431 122 E N 3.746 123.951 120.200 0.008 0.000 2.167 122 E HA 0.357 4.706 4.350 -0.000 0.000 0.284 122 E C -0.778 175.828 176.600 0.010 0.000 1.016 122 E CA -0.416 55.990 56.400 0.010 0.000 0.817 122 E CB 0.803 30.506 29.700 0.006 0.000 1.080 122 E HN 0.352 nan 8.360 nan 0.000 0.397 123 L N 2.571 123.803 121.223 0.014 0.000 2.410 123 L HA 0.664 5.003 4.340 -0.000 0.000 0.270 123 L C 0.435 177.313 176.870 0.014 0.000 0.983 123 L CA -0.731 54.116 54.840 0.012 0.000 0.822 123 L CB 1.836 43.903 42.059 0.013 0.000 1.285 123 L HN 0.824 nan 8.230 nan 0.000 0.409 124 G N 1.603 110.408 108.800 0.008 0.000 2.627 124 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.214 124 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.214 124 G C -0.271 174.632 174.900 0.005 0.000 1.331 124 G CA -0.199 44.905 45.100 0.006 0.000 0.891 124 G HN 0.853 nan 8.290 nan 0.000 0.539 125 S N -0.440 115.261 115.700 0.001 0.000 2.563 125 S HA 0.226 4.696 4.470 -0.000 0.000 0.294 125 S C 1.301 175.904 174.600 0.004 0.000 1.279 125 S CA 0.967 59.166 58.200 -0.001 0.000 1.069 125 S CB 0.232 63.428 63.200 -0.007 0.000 0.828 125 S HN 0.706 nan 8.310 nan 0.000 0.497 126 R N 2.992 123.492 120.500 -0.001 0.000 2.568 126 R HA 0.162 4.501 4.340 -0.000 0.000 0.288 126 R C 0.114 176.408 176.300 -0.010 0.000 1.077 126 R CA -0.346 55.753 56.100 -0.002 0.000 1.102 126 R CB -0.245 30.053 30.300 -0.003 0.000 1.278 126 R HN 0.561 nan 8.270 nan 0.000 0.560 127 N N 2.281 120.974 118.700 -0.011 0.000 2.429 127 N HA -0.011 4.729 4.740 -0.000 0.000 0.271 127 N C -1.804 173.678 175.510 -0.047 0.000 1.272 127 N CA -1.548 51.487 53.050 -0.025 0.000 0.921 127 N CB 1.242 39.716 38.487 -0.022 0.000 1.128 127 N HN -0.050 nan 8.380 nan 0.000 0.481 128 P HA -0.215 nan 4.420 nan 0.000 0.217 128 P C 1.646 178.844 177.300 -0.171 0.000 1.158 128 P CA 1.246 64.292 63.100 -0.091 0.000 0.887 128 P CB 0.289 31.945 31.700 -0.072 0.000 0.792 129 I N -0.798 119.643 120.570 -0.216 0.000 2.065 129 I HA -0.369 3.801 4.170 -0.000 0.000 0.236 129 I C 2.043 177.913 176.117 -0.412 0.000 1.028 129 I CA 2.003 63.067 61.300 -0.393 0.000 1.299 129 I CB -0.895 36.920 38.000 -0.308 0.000 1.015 129 I HN 0.014 nan 8.210 nan 0.000 0.396 130 N N 0.754 119.388 118.700 -0.110 0.000 2.166 130 N HA -0.137 4.603 4.740 -0.000 0.000 0.186 130 N C 1.729 177.293 175.510 0.090 0.000 1.019 130 N CA 1.265 54.407 53.050 0.154 0.000 0.856 130 N CB -0.342 38.289 38.487 0.239 0.000 0.993 130 N HN 0.306 nan 8.380 nan 0.000 0.426 131 I N 1.420 121.987 120.570 -0.005 0.000 2.286 131 I HA -0.175 3.995 4.170 -0.000 0.000 0.248 131 I C 2.343 178.424 176.117 -0.061 0.000 1.115 131 I CA 0.586 61.882 61.300 -0.007 0.000 1.392 131 I CB -1.614 36.376 38.000 -0.017 0.000 1.065 131 I HN 0.005 nan 8.210 nan 0.000 0.418 132 A N 0.832 123.563 122.820 -0.150 0.000 1.849 132 A HA -0.261 4.058 4.320 -0.000 0.000 0.217 132 A C 2.368 179.871 177.584 -0.134 0.000 1.202 132 A CA 1.770 53.697 52.037 -0.183 0.000 0.629 132 A CB -1.402 17.399 19.000 -0.332 0.000 0.834 132 A HN 0.433 nan 8.150 nan 0.000 0.447 133 Y N -0.407 119.751 120.300 -0.237 0.000 2.114 133 Y HA -0.236 4.314 4.550 -0.000 0.000 0.282 133 Y C 3.048 178.672 175.900 -0.460 0.000 1.165 133 Y CA 0.569 58.401 58.100 -0.447 0.000 1.148 133 Y CB -0.356 37.585 38.460 -0.864 0.000 0.972 133 Y HN 0.409 nan 8.280 nan 0.000 0.504 134 A N 0.039 122.760 122.820 -0.164 0.000 1.917 134 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 134 A C 2.202 179.759 177.584 -0.044 0.000 1.182 134 A CA 2.423 54.427 52.037 -0.055 0.000 0.633 134 A CB -1.265 17.785 19.000 0.083 0.000 0.819 134 A HN 0.436 nan 8.150 nan 0.000 0.448 135 T N -0.044 114.485 114.554 -0.041 0.000 2.708 135 T HA -0.146 4.204 4.350 -0.000 0.000 0.266 135 T C 1.981 176.657 174.700 -0.041 0.000 1.037 135 T CA 1.621 63.702 62.100 -0.032 0.000 1.146 135 T CB -0.264 68.584 68.868 -0.032 0.000 0.865 135 T HN 0.301 nan 8.240 nan 0.000 0.435 136 M N 1.304 120.873 119.600 -0.052 0.000 2.200 136 M HA -0.048 4.432 4.480 -0.000 0.000 0.261 136 M C 2.376 178.638 176.300 -0.063 0.000 1.074 136 M CA 1.482 56.750 55.300 -0.053 0.000 1.098 136 M CB -1.429 31.141 32.600 -0.051 0.000 1.268 136 M HN 0.091 nan 8.290 nan 0.000 0.432 137 E N 0.329 120.471 120.200 -0.097 0.000 2.164 137 E HA -0.213 4.137 4.350 -0.000 0.000 0.206 137 E C 1.955 178.531 176.600 -0.039 0.000 1.032 137 E CA 1.678 58.028 56.400 -0.083 0.000 0.832 137 E CB -0.457 29.180 29.700 -0.106 0.000 0.742 137 E HN 0.502 nan 8.360 nan 0.000 0.460 138 A N 1.143 123.946 122.820 -0.029 0.000 1.848 138 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 138 A C 2.487 180.060 177.584 -0.018 0.000 1.220 138 A CA 2.115 54.146 52.037 -0.010 0.000 0.645 138 A CB -1.195 17.801 19.000 -0.007 0.000 0.842 138 A HN 0.285 nan 8.150 nan 0.000 0.451 139 L N -1.107 120.098 121.223 -0.030 0.000 2.064 139 L HA -0.272 4.068 4.340 -0.000 0.000 0.216 139 L C 2.729 179.578 176.870 -0.036 0.000 1.077 139 L CA 2.084 56.900 54.840 -0.040 0.000 0.766 139 L CB -0.455 41.582 42.059 -0.038 0.000 0.890 139 L HN 0.487 nan 8.230 nan 0.000 0.435 140 R N 0.022 120.503 120.500 -0.031 0.000 2.357 140 R HA -0.127 4.213 4.340 -0.000 0.000 0.202 140 R C 1.290 177.582 176.300 -0.013 0.000 1.047 140 R CA 0.749 56.834 56.100 -0.026 0.000 1.034 140 R CB 0.094 30.375 30.300 -0.032 0.000 0.875 140 R HN 0.520 nan 8.270 nan 0.000 0.473 141 Q N -0.365 119.430 119.800 -0.008 0.000 2.159 141 Q HA 0.217 4.557 4.340 -0.000 0.000 0.217 141 Q C -0.494 175.523 176.000 0.028 0.000 0.818 141 Q CA -0.301 55.511 55.803 0.017 0.000 1.008 141 Q CB 0.977 29.734 28.738 0.030 0.000 1.148 141 Q HN 0.238 nan 8.270 nan 0.000 0.491 142 L N 1.504 122.708 121.223 -0.031 0.000 2.436 142 L HA 0.364 4.704 4.340 -0.000 0.000 0.265 142 L C 0.248 177.098 176.870 -0.033 0.000 1.168 142 L CA -0.308 54.462 54.840 -0.117 0.000 0.815 142 L CB 0.414 42.356 42.059 -0.195 0.000 1.109 142 L HN 0.035 nan 8.230 nan 0.000 0.462 143 R N 0.291 120.800 120.500 0.015 0.000 2.867 143 R HA 0.613 4.953 4.340 -0.000 0.000 0.268 143 R C -0.815 175.529 176.300 0.073 0.000 1.014 143 R CA -0.805 55.345 56.100 0.084 0.000 0.946 143 R CB 1.876 32.269 30.300 0.155 0.000 1.208 143 R HN 0.695 nan 8.270 nan 0.000 0.477 144 T N -2.799 111.790 114.554 0.057 0.000 2.908 144 T HA 0.304 4.654 4.350 -0.000 0.000 0.290 144 T C 1.003 175.736 174.700 0.055 0.000 1.034 144 T CA -0.998 61.134 62.100 0.053 0.000 1.010 144 T CB 2.533 71.414 68.868 0.022 0.000 1.068 144 T HN 0.584 nan 8.240 nan 0.000 0.481 145 K N 1.010 121.441 120.400 0.051 0.000 2.144 145 K HA -0.242 4.078 4.320 -0.000 0.000 0.209 145 K C 2.167 178.783 176.600 0.027 0.000 1.047 145 K CA 1.828 58.137 56.287 0.037 0.000 0.927 145 K CB -0.811 31.706 32.500 0.029 0.000 0.716 145 K HN 0.718 nan 8.250 nan 0.000 0.454 146 A N 2.329 125.164 122.820 0.024 0.000 1.837 146 A HA -0.239 4.080 4.320 -0.000 0.000 0.216 146 A C 1.706 179.301 177.584 0.018 0.000 1.210 146 A CA 2.281 54.328 52.037 0.018 0.000 0.632 146 A CB -1.095 17.915 19.000 0.015 0.000 0.843 146 A HN 0.744 nan 8.150 nan 0.000 0.448 147 D N -0.366 120.047 120.400 0.021 0.000 2.378 147 D HA 0.003 4.643 4.640 -0.000 0.000 0.227 147 D C 1.440 177.754 176.300 0.024 0.000 1.012 147 D CA 1.004 55.017 54.000 0.020 0.000 0.905 147 D CB -0.540 40.272 40.800 0.019 0.000 0.895 147 D HN 0.229 nan 8.370 nan 0.000 0.532 148 V N 1.548 121.479 119.914 0.028 0.000 2.302 148 V HA -0.170 3.950 4.120 -0.000 0.000 0.243 148 V C 2.286 178.390 176.094 0.016 0.000 1.036 148 V CA 1.748 64.063 62.300 0.025 0.000 1.020 148 V CB -0.680 31.158 31.823 0.025 0.000 0.657 148 V HN 0.323 nan 8.190 nan 0.000 0.453 149 E N 0.911 121.119 120.200 0.014 0.000 2.516 149 E HA -0.194 4.155 4.350 -0.000 0.000 0.199 149 E C 1.953 178.558 176.600 0.009 0.000 1.069 149 E CA 0.430 56.836 56.400 0.009 0.000 0.876 149 E CB -0.317 29.388 29.700 0.009 0.000 0.843 149 E HN 0.506 nan 8.360 nan 0.000 0.530 150 R N 0.932 121.438 120.500 0.011 0.000 2.310 150 R HA 0.126 4.466 4.340 -0.000 0.000 0.202 150 R C 1.490 177.795 176.300 0.008 0.000 0.933 150 R CA 0.057 56.163 56.100 0.009 0.000 1.054 150 R CB 0.193 30.499 30.300 0.010 0.000 0.985 150 R HN 0.222 nan 8.270 nan 0.000 0.489 151 L N -0.238 120.990 121.223 0.009 0.000 2.590 151 L HA 0.249 4.589 4.340 -0.000 0.000 0.227 151 L C 0.190 177.063 176.870 0.005 0.000 1.099 151 L CA 0.118 54.962 54.840 0.007 0.000 0.872 151 L CB 0.301 42.365 42.059 0.009 0.000 1.088 151 L HN -0.035 nan 8.230 nan 0.000 0.479 152 R N 0.699 121.202 120.500 0.005 0.000 2.272 152 R HA 0.317 4.657 4.340 -0.000 0.000 0.323 152 R C 0.011 176.313 176.300 0.003 0.000 1.002 152 R CA -0.291 55.811 56.100 0.003 0.000 0.900 152 R CB 1.252 31.554 30.300 0.002 0.000 1.151 152 R HN -0.053 nan 8.270 nan 0.000 0.507 153 K N 0.630 121.032 120.400 0.003 0.000 2.757 153 K HA 0.343 4.663 4.320 -0.000 0.000 0.201 153 K C 0.688 177.289 176.600 0.002 0.000 1.495 153 K CA 0.478 56.767 56.287 0.003 0.000 1.090 153 K CB 1.430 33.932 32.500 0.003 0.000 1.796 153 K HN 0.669 nan 8.250 nan 0.000 0.523 154 G N 0.000 108.801 108.800 0.002 0.000 5.446 154 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 154 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 154 G CA 0.000 45.101 45.100 0.002 0.000 0.502 154 G HN 0.000 nan 8.290 nan 0.000 0.925