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 2qbi_1_J DATA FIRST_RESID 1 DATA SEQUENCE MKTFTAKPET VKRDWYVVDA TGKTLGRLAT ELARRLRGKH KAEYTPHVDT DATA SEQUENCE GDYIIVLNAD KVAVTGNKRT DKVYYHHTGH IGGIKQATFE EMIARRPERV DATA SEQUENCE IEIAVKGMLP KGPLGRAMFR KLKVYAGNEH NHAAQQPQVL DI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.329 176.300 0.048 0.000 1.140 1 M CA 0.000 55.324 55.300 0.040 0.000 0.988 1 M CB 0.000 32.626 32.600 0.043 0.000 1.302 2 K N 1.916 122.354 120.400 0.064 0.000 2.618 2 K HA 0.324 4.644 4.320 0.000 0.000 0.322 2 K C -0.985 175.682 176.600 0.112 0.000 1.267 2 K CA -0.278 56.054 56.287 0.076 0.000 1.083 2 K CB 0.644 33.175 32.500 0.052 0.000 1.386 2 K HN 0.511 nan 8.250 nan 0.000 0.509 3 T N 0.192 114.847 114.554 0.168 0.000 2.788 3 T HA 0.019 4.369 4.350 0.000 0.000 0.333 3 T C 0.655 175.481 174.700 0.209 0.000 1.090 3 T CA -0.496 61.773 62.100 0.282 0.000 1.094 3 T CB 0.406 69.538 68.868 0.440 0.000 0.999 3 T HN 0.410 nan 8.240 nan 0.000 0.549 4 F N 0.710 120.593 119.950 -0.113 0.000 2.705 4 F HA 0.249 4.776 4.527 0.000 0.000 0.311 4 F C 1.185 176.427 175.800 -0.930 0.000 1.227 4 F CA 1.270 58.903 58.000 -0.612 0.000 1.356 4 F CB 0.270 38.814 39.000 -0.760 0.000 1.124 4 F HN 0.883 nan 8.300 nan 0.000 0.605 5 T N 2.338 115.778 114.554 -1.858 0.000 4.033 5 T HA 0.380 4.730 4.350 0.000 0.000 0.253 5 T C -0.930 173.012 174.700 -1.263 0.000 0.614 5 T CA -0.276 61.108 62.100 -1.193 0.000 0.886 5 T CB -1.054 67.562 68.868 -0.420 0.000 1.286 5 T HN 1.089 nan 8.240 nan 0.000 0.479 6 A N 4.932 126.980 122.820 -1.288 0.000 2.587 6 A HA 0.483 4.803 4.320 0.000 0.000 0.235 6 A C 0.418 177.791 177.584 -0.353 0.000 1.044 6 A CA 0.328 51.974 52.037 -0.652 0.000 0.754 6 A CB 0.229 19.064 19.000 -0.274 0.000 0.968 6 A HN 0.648 nan 8.150 nan 0.000 0.509 7 K N 3.175 123.464 120.400 -0.184 0.000 2.183 7 K HA 0.324 4.644 4.320 0.000 0.000 0.274 7 K C -2.380 174.191 176.600 -0.048 0.000 1.009 7 K CA -2.345 53.886 56.287 -0.093 0.000 0.888 7 K CB 0.761 33.233 32.500 -0.047 0.000 1.078 7 K HN 0.257 nan 8.250 nan 0.000 0.459 8 P HA -0.173 nan 4.420 nan 0.000 0.224 8 P C 0.246 177.553 177.300 0.013 0.000 1.142 8 P CA 1.343 64.438 63.100 -0.009 0.000 0.778 8 P CB 0.467 32.169 31.700 0.004 0.000 0.764 9 E N -1.830 118.378 120.200 0.013 0.000 2.110 9 E HA -0.023 4.327 4.350 0.000 0.000 0.193 9 E C 1.117 177.739 176.600 0.035 0.000 0.950 9 E CA 0.999 57.415 56.400 0.026 0.000 0.840 9 E CB -1.287 28.426 29.700 0.021 0.000 0.809 9 E HN 0.173 nan 8.360 nan 0.000 0.465 10 T N 0.167 114.741 114.554 0.034 0.000 4.320 10 T HA 0.297 4.647 4.350 0.000 0.000 0.221 10 T C 0.091 174.829 174.700 0.063 0.000 0.896 10 T CA -0.404 61.727 62.100 0.051 0.000 0.928 10 T CB -1.019 67.886 68.868 0.063 0.000 1.369 10 T HN -0.219 nan 8.240 nan 0.000 0.836 11 V N 2.411 122.363 119.914 0.063 0.000 2.630 11 V HA 0.426 4.546 4.120 0.000 0.000 0.305 11 V C 1.294 177.447 176.094 0.099 0.000 1.046 11 V CA -1.100 61.245 62.300 0.075 0.000 0.934 11 V CB 1.971 33.834 31.823 0.067 0.000 1.003 11 V HN 0.574 nan 8.190 nan 0.000 0.451 12 K N 2.688 123.156 120.400 0.113 0.000 2.121 12 K HA 0.215 4.536 4.320 0.000 0.000 0.203 12 K C 0.989 177.702 176.600 0.187 0.000 1.041 12 K CA 0.074 56.441 56.287 0.134 0.000 0.969 12 K CB 0.107 32.686 32.500 0.131 0.000 0.799 12 K HN 0.501 nan 8.250 nan 0.000 0.456 13 R N 0.625 121.247 120.500 0.203 0.000 1.619 13 R HA -0.176 4.164 4.340 0.000 0.000 0.059 13 R C -0.764 175.748 176.300 0.354 0.000 0.951 13 R CA 2.161 58.431 56.100 0.283 0.000 1.904 13 R CB -2.472 28.104 30.300 0.460 0.000 0.286 13 R HN 0.707 nan 8.270 nan 0.000 0.719 14 D N -1.336 119.279 120.400 0.359 0.000 10.441 14 D HA -0.175 4.465 4.640 0.000 0.000 0.313 14 D C -0.710 175.784 176.300 0.324 0.000 2.994 14 D CA 1.445 55.618 54.000 0.288 0.000 2.691 14 D CB -0.632 40.342 40.800 0.289 0.000 1.149 14 D HN 0.257 nan 8.370 nan 0.000 0.886 15 W N 1.383 122.624 121.300 -0.098 0.000 2.448 15 W HA 0.593 5.253 4.660 0.000 0.000 0.339 15 W C 0.338 176.650 176.519 -0.345 0.000 1.124 15 W CA 0.028 57.356 57.345 -0.029 0.000 1.262 15 W CB 0.771 30.182 29.460 -0.083 0.000 1.251 15 W HN 0.329 nan 8.180 nan 0.000 0.597 16 Y N -0.151 120.299 120.300 0.250 0.000 2.829 16 Y HA 0.731 5.281 4.550 0.000 0.000 0.322 16 Y C -0.654 175.322 175.900 0.128 0.000 1.357 16 Y CA -1.575 56.613 58.100 0.148 0.000 1.081 16 Y CB 1.103 39.598 38.460 0.059 0.000 1.339 16 Y HN -0.029 nan 8.280 nan 0.000 0.469 17 V N 1.111 121.164 119.914 0.233 0.000 2.891 17 V HA 0.696 4.816 4.120 0.000 0.000 0.304 17 V C -1.468 174.651 176.094 0.043 0.000 1.171 17 V CA -0.736 61.605 62.300 0.069 0.000 0.943 17 V CB 2.123 33.897 31.823 -0.082 0.000 1.037 17 V HN 0.570 nan 8.190 nan 0.000 0.427 18 V N 2.501 122.421 119.914 0.011 0.000 3.147 18 V HA 0.711 4.831 4.120 0.000 0.000 0.306 18 V C -1.918 174.178 176.094 0.003 0.000 1.209 18 V CA -0.402 61.904 62.300 0.011 0.000 1.023 18 V CB 2.572 34.406 31.823 0.017 0.000 1.059 18 V HN 1.013 nan 8.190 nan 0.000 0.435 19 D N 4.130 124.534 120.400 0.008 0.000 2.453 19 D HA 0.559 5.199 4.640 0.000 0.000 0.238 19 D C 0.049 176.364 176.300 0.026 0.000 1.088 19 D CA -0.008 54.001 54.000 0.015 0.000 0.854 19 D CB 1.586 42.392 40.800 0.009 0.000 1.076 19 D HN 0.849 nan 8.370 nan 0.000 0.533 20 A N 3.770 126.613 122.820 0.038 0.000 2.981 20 A HA 0.384 4.704 4.320 0.000 0.000 0.280 20 A C 0.836 178.450 177.584 0.050 0.000 1.743 20 A CA -0.042 52.022 52.037 0.045 0.000 1.430 20 A CB -0.311 18.723 19.000 0.056 0.000 1.085 20 A HN 0.599 nan 8.150 nan 0.000 0.597 21 T N 0.934 115.513 114.554 0.041 0.000 3.274 21 T HA 0.224 4.574 4.350 0.000 0.000 0.186 21 T C 2.075 176.799 174.700 0.040 0.000 0.799 21 T CA 0.621 62.746 62.100 0.042 0.000 1.611 21 T CB -0.684 68.204 68.868 0.033 0.000 2.155 21 T HN 0.552 nan 8.240 nan 0.000 0.427 22 G N 2.824 111.641 108.800 0.029 0.000 2.564 22 G HA2 -0.112 3.848 3.960 0.000 0.000 0.216 22 G HA3 -0.112 3.848 3.960 0.000 0.000 0.216 22 G C 0.464 175.377 174.900 0.022 0.000 1.124 22 G CA 0.496 45.610 45.100 0.023 0.000 0.764 22 G HN 0.255 nan 8.290 nan 0.000 0.550 23 K N 1.054 121.471 120.400 0.028 0.000 2.436 23 K HA 0.057 4.377 4.320 0.000 0.000 0.275 23 K C 1.522 178.141 176.600 0.031 0.000 0.999 23 K CA 0.503 56.807 56.287 0.027 0.000 0.980 23 K CB 0.502 33.022 32.500 0.033 0.000 0.919 23 K HN 0.202 nan 8.250 nan 0.000 0.484 24 T N -0.138 114.429 114.554 0.021 0.000 3.160 24 T HA 0.009 4.359 4.350 0.000 0.000 0.257 24 T C 0.919 175.636 174.700 0.028 0.000 1.147 24 T CA -0.519 61.589 62.100 0.013 0.000 1.064 24 T CB -0.299 68.569 68.868 0.000 0.000 0.949 24 T HN 0.528 nan 8.240 nan 0.000 0.526 25 L N -0.260 120.994 121.223 0.050 0.000 0.586 25 L HA -0.189 4.151 4.340 0.000 0.000 0.356 25 L C 1.044 177.949 176.870 0.059 0.000 1.004 25 L CA 1.562 56.448 54.840 0.076 0.000 1.223 25 L CB -1.414 40.721 42.059 0.125 0.000 0.012 25 L HN 0.872 nan 8.230 nan 0.000 0.092 26 G N 3.778 112.619 108.800 0.068 0.000 4.861 26 G HA2 -0.453 3.507 3.960 0.000 0.000 0.226 26 G HA3 -0.453 3.507 3.960 0.000 0.000 0.226 26 G C 1.134 176.055 174.900 0.034 0.000 1.350 26 G CA 1.017 46.148 45.100 0.052 0.000 1.018 26 G HN 0.945 nan 8.290 nan 0.000 0.712 27 R N 0.883 121.398 120.500 0.025 0.000 2.249 27 R HA 0.037 4.377 4.340 0.000 0.000 0.230 27 R C 2.735 179.045 176.300 0.017 0.000 1.121 27 R CA 1.698 57.808 56.100 0.016 0.000 0.997 27 R CB -0.286 30.020 30.300 0.010 0.000 0.867 27 R HN 0.706 nan 8.270 nan 0.000 0.465 28 L N -2.367 118.870 121.223 0.024 0.000 2.362 28 L HA 0.323 4.663 4.340 0.000 0.000 0.204 28 L C 2.295 179.180 176.870 0.025 0.000 1.060 28 L CA 0.995 55.848 54.840 0.021 0.000 0.827 28 L CB -0.325 41.749 42.059 0.027 0.000 1.027 28 L HN -0.059 nan 8.230 nan 0.000 0.474 29 A N 0.509 123.352 122.820 0.038 0.000 1.873 29 A HA -0.280 4.040 4.320 0.000 0.000 0.218 29 A C 2.417 180.020 177.584 0.032 0.000 1.193 29 A CA 2.802 54.866 52.037 0.044 0.000 0.629 29 A CB -1.574 17.461 19.000 0.059 0.000 0.826 29 A HN 0.616 nan 8.150 nan 0.000 0.447 30 T N -1.036 113.535 114.554 0.027 0.000 2.620 30 T HA -0.295 4.055 4.350 0.000 0.000 0.267 30 T C 1.863 176.572 174.700 0.016 0.000 1.044 30 T CA 2.452 64.564 62.100 0.020 0.000 1.161 30 T CB -0.357 68.520 68.868 0.016 0.000 0.862 30 T HN 0.577 nan 8.240 nan 0.000 0.438 31 E N 0.428 120.635 120.200 0.012 0.000 2.038 31 E HA -0.062 4.288 4.350 0.000 0.000 0.195 31 E C 2.301 178.904 176.600 0.004 0.000 1.000 31 E CA 1.454 57.858 56.400 0.006 0.000 0.803 31 E CB -0.714 28.981 29.700 -0.008 0.000 0.750 31 E HN 0.637 nan 8.360 nan 0.000 0.448 32 L N 0.069 121.293 121.223 0.002 0.000 1.976 32 L HA -0.350 3.990 4.340 0.000 0.000 0.223 32 L C 2.551 179.421 176.870 0.000 0.000 1.081 32 L CA 1.776 56.614 54.840 -0.003 0.000 0.784 32 L CB -0.881 41.188 42.059 0.015 0.000 0.896 32 L HN 0.282 nan 8.230 nan 0.000 0.438 33 A N -0.483 122.346 122.820 0.015 0.000 1.873 33 A HA -0.291 4.029 4.320 0.000 0.000 0.218 33 A C 2.425 180.007 177.584 -0.003 0.000 1.193 33 A CA 2.069 54.113 52.037 0.013 0.000 0.629 33 A CB -0.758 18.255 19.000 0.021 0.000 0.826 33 A HN 0.360 nan 8.150 nan 0.000 0.447 34 R N -0.577 119.926 120.500 0.006 0.000 2.133 34 R HA -0.193 4.147 4.340 0.000 0.000 0.247 34 R C 2.269 178.578 176.300 0.015 0.000 1.151 34 R CA 2.062 58.166 56.100 0.006 0.000 0.971 34 R CB -0.354 29.965 30.300 0.032 0.000 0.866 34 R HN 0.474 nan 8.270 nan 0.000 0.447 35 R N -0.067 120.466 120.500 0.056 0.000 2.057 35 R HA 0.015 4.355 4.340 0.000 0.000 0.229 35 R C 2.235 178.526 176.300 -0.016 0.000 1.136 35 R CA 0.826 56.992 56.100 0.111 0.000 0.952 35 R CB -0.569 29.738 30.300 0.012 0.000 0.848 35 R HN 0.123 nan 8.270 nan 0.000 0.430 36 L N 0.649 121.835 121.223 -0.062 0.000 2.127 36 L HA -0.136 4.204 4.340 0.000 0.000 0.211 36 L C 2.261 179.060 176.870 -0.119 0.000 1.089 36 L CA 1.709 56.478 54.840 -0.117 0.000 0.757 36 L CB -0.886 41.120 42.059 -0.088 0.000 0.899 36 L HN 0.278 nan 8.230 nan 0.000 0.434 37 R N -0.413 120.029 120.500 -0.096 0.000 2.161 37 R HA 0.005 4.345 4.340 0.000 0.000 0.213 37 R C 1.118 177.324 176.300 -0.157 0.000 1.055 37 R CA 0.826 56.865 56.100 -0.102 0.000 0.996 37 R CB 0.132 30.388 30.300 -0.073 0.000 0.901 37 R HN 0.427 nan 8.270 nan 0.000 0.456 38 G N 1.585 110.233 108.800 -0.254 0.000 2.149 38 G HA2 -0.316 3.644 3.960 0.000 0.000 0.235 38 G HA3 -0.316 3.644 3.960 0.000 0.000 0.235 38 G C 0.516 175.134 174.900 -0.470 0.000 1.018 38 G CA 0.648 45.471 45.100 -0.463 0.000 0.728 38 G HN 0.381 nan 8.290 nan 0.000 0.508 39 K N 0.270 120.462 120.400 -0.346 0.000 2.097 39 K HA -0.084 4.236 4.320 0.000 0.000 0.205 39 K C 2.286 178.788 176.600 -0.162 0.000 1.050 39 K CA 2.156 58.334 56.287 -0.183 0.000 0.938 39 K CB -0.331 32.118 32.500 -0.086 0.000 0.718 39 K HN 0.810 nan 8.250 nan 0.000 0.442 40 H N -0.658 118.403 119.070 -0.015 0.000 2.319 40 H HA -0.016 4.540 4.556 0.000 0.000 0.297 40 H C 0.901 176.231 175.328 0.003 0.000 1.097 40 H CA 1.356 57.396 56.048 -0.014 0.000 1.285 40 H CB -0.484 29.256 29.762 -0.037 0.000 1.368 40 H HN 0.056 nan 8.280 nan 0.000 0.495 41 K N 0.258 120.706 120.400 0.080 0.000 2.991 41 K HA 0.367 4.687 4.320 0.000 0.000 0.338 41 K C 0.669 177.307 176.600 0.063 0.000 1.038 41 K CA 0.221 56.595 56.287 0.146 0.000 1.099 41 K CB -0.031 32.530 32.500 0.101 0.000 1.090 41 K HN 0.343 nan 8.250 nan 0.000 0.449 42 A N 1.737 124.602 122.820 0.075 0.000 3.245 42 A HA 0.034 4.354 4.320 0.000 0.000 0.282 42 A C 0.824 178.497 177.584 0.147 0.000 1.417 42 A CA -0.201 51.898 52.037 0.104 0.000 1.149 42 A CB -0.293 18.761 19.000 0.091 0.000 1.155 42 A HN 0.648 nan 8.150 nan 0.000 0.602 43 E N 0.548 120.791 120.200 0.073 0.000 2.444 43 E HA -0.235 4.115 4.350 0.000 0.000 0.204 43 E C -0.026 176.664 176.600 0.149 0.000 1.049 43 E CA 0.313 56.743 56.400 0.050 0.000 0.872 43 E CB -0.235 29.448 29.700 -0.028 0.000 0.791 43 E HN 0.764 nan 8.360 nan 0.000 0.548 44 Y N 0.970 121.315 120.300 0.075 0.000 2.736 44 Y HA -0.171 4.379 4.550 0.000 0.000 0.403 44 Y C -0.139 175.753 175.900 -0.012 0.000 1.421 44 Y CA 1.135 59.294 58.100 0.100 0.000 1.925 44 Y CB -0.353 38.266 38.460 0.265 0.000 1.356 44 Y HN -0.031 nan 8.280 nan 0.000 0.442 45 T N 5.164 119.868 114.554 0.250 0.000 5.011 45 T HA 0.030 4.380 4.350 0.000 0.000 0.146 45 T C -2.085 172.483 174.700 -0.221 0.000 0.520 45 T CA -0.349 61.659 62.100 -0.153 0.000 0.607 45 T CB -0.602 68.053 68.868 -0.356 0.000 0.856 45 T HN 0.408 nan 8.240 nan 0.000 0.335 46 P HA -0.112 nan 4.420 nan 0.000 0.221 46 P C 0.617 177.921 177.300 0.007 0.000 1.141 46 P CA 1.459 64.561 63.100 0.003 0.000 0.794 46 P CB -0.303 31.435 31.700 0.063 0.000 0.764 47 H N -3.671 115.401 119.070 0.003 0.000 2.507 47 H HA 0.487 5.043 4.556 0.000 0.000 0.294 47 H C -0.378 174.939 175.328 -0.018 0.000 1.064 47 H CA -0.639 55.404 56.048 -0.008 0.000 1.138 47 H CB -0.345 29.411 29.762 -0.009 0.000 1.515 47 H HN -0.179 nan 8.280 nan 0.000 0.547 48 V N 0.626 120.407 119.914 -0.222 0.000 2.851 48 V HA 0.060 4.180 4.120 0.000 0.000 0.307 48 V C -0.831 175.197 176.094 -0.110 0.000 1.129 48 V CA -1.128 61.073 62.300 -0.165 0.000 0.932 48 V CB 2.233 33.904 31.823 -0.254 0.000 1.024 48 V HN 0.314 nan 8.190 nan 0.000 0.426 49 D N 2.862 123.219 120.400 -0.071 0.000 2.398 49 D HA 0.145 4.785 4.640 0.000 0.000 0.250 49 D C 1.298 177.555 176.300 -0.071 0.000 1.287 49 D CA 0.565 54.521 54.000 -0.074 0.000 0.992 49 D CB 0.924 41.683 40.800 -0.069 0.000 1.071 49 D HN 0.757 nan 8.370 nan 0.000 0.514 50 T N 0.057 114.564 114.554 -0.079 0.000 3.086 50 T HA 0.262 4.612 4.350 0.000 0.000 0.250 50 T C 1.230 175.889 174.700 -0.069 0.000 1.074 50 T CA -0.232 61.836 62.100 -0.053 0.000 0.988 50 T CB 0.091 68.932 68.868 -0.045 0.000 0.988 50 T HN 0.255 nan 8.240 nan 0.000 0.530 51 G N 1.315 110.044 108.800 -0.118 0.000 2.720 51 G HA2 0.255 4.215 3.960 0.000 0.000 0.237 51 G HA3 0.255 4.215 3.960 0.000 0.000 0.237 51 G C -0.077 174.769 174.900 -0.090 0.000 1.239 51 G CA -0.399 44.621 45.100 -0.134 0.000 0.847 51 G HN 0.189 nan 8.290 nan 0.000 0.593 52 D N -0.699 119.698 120.400 -0.005 0.000 2.045 52 D HA 0.081 4.721 4.640 0.000 0.000 0.280 52 D C -0.112 176.097 176.300 -0.152 0.000 1.117 52 D CA 0.739 54.792 54.000 0.089 0.000 1.001 52 D CB 0.102 40.989 40.800 0.145 0.000 1.159 52 D HN 0.335 nan 8.370 nan 0.000 0.477 53 Y N -0.844 119.367 120.300 -0.148 0.000 3.023 53 Y HA 0.206 4.756 4.550 0.000 0.000 0.233 53 Y C -0.398 175.224 175.900 -0.463 0.000 0.994 53 Y CA -0.627 57.128 58.100 -0.574 0.000 1.141 53 Y CB 0.327 37.969 38.460 -1.363 0.000 1.242 53 Y HN 0.035 nan 8.280 nan 0.000 0.667 54 I N 3.289 123.816 120.570 -0.072 0.000 2.741 54 I HA 0.106 4.276 4.170 0.000 0.000 0.288 54 I C 0.097 176.194 176.117 -0.032 0.000 1.192 54 I CA 0.031 61.330 61.300 -0.002 0.000 1.426 54 I CB -0.075 37.896 38.000 -0.049 0.000 1.367 54 I HN 0.258 nan 8.210 nan 0.000 0.563 55 I N 7.071 127.675 120.570 0.058 0.000 2.410 55 I HA 0.523 4.693 4.170 0.000 0.000 0.286 55 I C -0.321 175.863 176.117 0.111 0.000 1.009 55 I CA -0.983 60.386 61.300 0.114 0.000 1.111 55 I CB 1.306 39.480 38.000 0.290 0.000 1.262 55 I HN 0.235 nan 8.210 nan 0.000 0.443 56 V N 5.679 125.653 119.914 0.099 0.000 3.287 56 V HA 0.038 4.158 4.120 0.000 0.000 0.306 56 V C 0.657 176.824 176.094 0.121 0.000 1.103 56 V CA 0.037 62.389 62.300 0.086 0.000 1.159 56 V CB 1.315 33.183 31.823 0.076 0.000 1.036 56 V HN 0.798 nan 8.190 nan 0.000 0.487 57 L N 1.676 122.947 121.223 0.079 0.000 3.073 57 L HA 0.402 4.742 4.340 0.000 0.000 0.194 57 L C 1.691 178.618 176.870 0.096 0.000 1.355 57 L CA 0.809 55.693 54.840 0.072 0.000 2.306 57 L CB -0.655 41.402 42.059 -0.004 0.000 2.239 57 L HN 0.617 nan 8.230 nan 0.000 0.978 58 N N 0.776 119.512 118.700 0.061 0.000 2.000 58 N HA -0.156 4.584 4.740 0.000 0.000 0.198 58 N C 1.460 177.007 175.510 0.062 0.000 1.057 58 N CA 2.468 55.554 53.050 0.060 0.000 0.858 58 N CB -0.617 37.898 38.487 0.045 0.000 1.057 58 N HN 0.657 nan 8.380 nan 0.000 0.423 59 A N 0.175 123.031 122.820 0.060 0.000 2.066 59 A HA -0.324 3.996 4.320 0.000 0.000 0.231 59 A C 1.214 178.828 177.584 0.052 0.000 0.465 59 A CA 2.139 54.211 52.037 0.058 0.000 1.110 59 A CB -2.502 16.528 19.000 0.050 0.000 1.434 59 A HN 0.663 nan 8.150 nan 0.000 0.706 60 D N 0.056 120.477 120.400 0.034 0.000 2.379 60 D HA 0.002 4.642 4.640 0.000 0.000 0.243 60 D C 0.773 177.103 176.300 0.050 0.000 1.088 60 D CA 1.300 55.311 54.000 0.019 0.000 0.925 60 D CB -0.261 40.543 40.800 0.007 0.000 0.888 60 D HN 0.734 nan 8.370 nan 0.000 0.529 61 K N 0.252 120.694 120.400 0.069 0.000 2.734 61 K HA 0.157 4.477 4.320 0.000 0.000 0.200 61 K C -0.564 176.090 176.600 0.090 0.000 1.120 61 K CA -0.332 56.000 56.287 0.076 0.000 1.067 61 K CB 2.119 34.651 32.500 0.054 0.000 0.771 61 K HN -0.044 nan 8.250 nan 0.000 0.481 62 V N 1.387 121.376 119.914 0.125 0.000 2.465 62 V HA 0.545 4.665 4.120 0.000 0.000 0.279 62 V C 0.224 176.409 176.094 0.151 0.000 1.045 62 V CA -0.337 62.040 62.300 0.128 0.000 0.938 62 V CB 0.925 32.833 31.823 0.141 0.000 0.986 62 V HN 0.409 nan 8.190 nan 0.000 0.467 63 A N 4.962 127.827 122.820 0.076 0.000 2.325 63 A HA 0.484 4.804 4.320 0.000 0.000 0.260 63 A C 0.811 178.373 177.584 -0.036 0.000 1.133 63 A CA 0.705 52.752 52.037 0.017 0.000 0.801 63 A CB 0.928 19.926 19.000 -0.003 0.000 1.092 63 A HN 1.602 nan 8.150 nan 0.000 0.504 64 V N -1.958 117.867 119.914 -0.149 0.000 3.289 64 V HA 0.250 4.370 4.120 0.000 0.000 0.262 64 V C 0.520 176.505 176.094 -0.183 0.000 1.707 64 V CA 1.456 63.611 62.300 -0.241 0.000 1.024 64 V CB -0.825 30.592 31.823 -0.675 0.000 0.871 64 V HN 1.741 nan 8.190 nan 0.000 0.397 65 T N 0.084 114.553 114.554 -0.143 0.000 0.541 65 T HA 0.186 4.536 4.350 0.000 0.000 0.774 65 T C 0.640 175.271 174.700 -0.115 0.000 0.992 65 T CA 1.109 63.148 62.100 -0.101 0.000 4.077 65 T CB -1.061 67.765 68.868 -0.069 0.000 2.303 65 T HN 2.492 nan 8.240 nan 0.000 0.398 66 G N 2.718 111.470 108.800 -0.081 0.000 2.668 66 G HA2 -0.288 3.672 3.960 0.000 0.000 0.266 66 G HA3 -0.288 3.672 3.960 0.000 0.000 0.266 66 G C 0.472 175.321 174.900 -0.086 0.000 1.328 66 G CA 0.591 45.647 45.100 -0.074 0.000 0.911 66 G HN 1.081 nan 8.290 nan 0.000 0.567 67 N N 0.531 119.188 118.700 -0.072 0.000 2.449 67 N HA -0.009 4.731 4.740 0.000 0.000 0.191 67 N C 2.043 177.500 175.510 -0.089 0.000 1.161 67 N CA 0.832 53.843 53.050 -0.065 0.000 0.863 67 N CB 0.056 38.520 38.487 -0.039 0.000 0.980 67 N HN 0.614 nan 8.380 nan 0.000 0.458 68 K N 1.016 121.336 120.400 -0.134 0.000 2.077 68 K HA -0.207 4.113 4.320 0.000 0.000 0.213 68 K C 1.877 178.351 176.600 -0.210 0.000 1.051 68 K CA 1.201 57.380 56.287 -0.179 0.000 0.929 68 K CB -0.093 32.254 32.500 -0.255 0.000 0.715 68 K HN -0.043 nan 8.250 nan 0.000 0.451 69 R N 0.583 120.903 120.500 -0.301 0.000 2.153 69 R HA -0.161 4.179 4.340 0.000 0.000 0.252 69 R C 1.986 178.326 176.300 0.067 0.000 1.158 69 R CA 2.381 58.356 56.100 -0.207 0.000 0.975 69 R CB -0.518 29.715 30.300 -0.113 0.000 0.871 69 R HN 0.552 nan 8.270 nan 0.000 0.450 70 T N -5.585 108.980 114.554 0.018 0.000 2.975 70 T HA 0.214 4.564 4.350 0.000 0.000 0.257 70 T C -0.008 174.708 174.700 0.028 0.000 1.003 70 T CA -0.078 62.051 62.100 0.048 0.000 0.932 70 T CB 0.433 69.319 68.868 0.030 0.000 1.087 70 T HN -0.039 nan 8.240 nan 0.000 0.512 71 D N 1.233 121.630 120.400 -0.005 0.000 3.068 71 D HA 0.374 5.014 4.640 0.000 0.000 0.327 71 D C 0.475 176.749 176.300 -0.044 0.000 1.361 71 D CA -0.314 53.675 54.000 -0.018 0.000 0.877 71 D CB 0.609 41.394 40.800 -0.025 0.000 1.088 71 D HN 0.012 nan 8.370 nan 0.000 0.489 72 K N -0.102 120.277 120.400 -0.035 0.000 2.617 72 K HA 0.523 4.843 4.320 0.000 0.000 0.298 72 K C 0.888 177.367 176.600 -0.201 0.000 0.984 72 K CA -0.250 55.967 56.287 -0.117 0.000 1.299 72 K CB 0.492 32.977 32.500 -0.026 0.000 1.608 72 K HN 0.024 nan 8.250 nan 0.000 0.730 73 V N -4.154 115.524 119.914 -0.394 0.000 5.911 73 V HA 0.298 4.418 4.120 0.000 0.000 0.087 73 V C -0.569 175.220 176.094 -0.508 0.000 0.936 73 V CA -0.439 61.538 62.300 -0.539 0.000 1.131 73 V CB -0.511 31.016 31.823 -0.494 0.000 1.861 73 V HN 0.686 nan 8.190 nan 0.000 0.591 74 Y N 0.402 120.509 120.300 -0.322 0.000 2.984 74 Y HA -0.148 4.402 4.550 0.000 0.000 0.132 74 Y C -0.454 175.338 175.900 -0.181 0.000 1.924 74 Y CA -0.102 57.892 58.100 -0.176 0.000 0.976 74 Y CB -2.092 36.300 38.460 -0.114 0.000 1.560 74 Y HN 0.542 nan 8.280 nan 0.000 0.353 75 Y N 1.616 122.037 120.300 0.202 0.000 2.354 75 Y HA 0.665 5.215 4.550 0.000 0.000 0.322 75 Y C 0.789 176.837 175.900 0.247 0.000 1.253 75 Y CA -0.434 57.775 58.100 0.182 0.000 1.272 75 Y CB 1.108 39.633 38.460 0.109 0.000 1.255 75 Y HN 0.414 nan 8.280 nan 0.000 0.500 76 H N 0.609 119.842 119.070 0.272 0.000 3.139 76 H HA 0.162 4.718 4.556 0.000 0.000 0.325 76 H C -2.157 173.281 175.328 0.184 0.000 1.146 76 H CA -0.697 55.461 56.048 0.183 0.000 1.351 76 H CB 0.653 30.484 29.762 0.115 0.000 2.005 76 H HN 0.891 nan 8.280 nan 0.000 0.517 77 H N 2.929 121.824 119.070 -0.291 0.000 2.472 77 H HA 0.146 4.702 4.556 0.000 0.000 0.335 77 H C 0.771 175.898 175.328 -0.334 0.000 1.136 77 H CA 0.599 56.462 56.048 -0.309 0.000 1.264 77 H CB 2.083 31.785 29.762 -0.101 0.000 1.486 77 H HN 0.854 nan 8.280 nan 0.000 0.517 78 T N 0.384 114.484 114.554 -0.756 0.000 2.985 78 T HA 0.104 4.454 4.350 0.000 0.000 0.266 78 T C 1.324 175.992 174.700 -0.052 0.000 1.076 78 T CA 1.001 62.898 62.100 -0.338 0.000 1.135 78 T CB 0.021 68.695 68.868 -0.322 0.000 0.890 78 T HN 0.860 nan 8.240 nan 0.000 0.480 79 G N 0.399 109.109 108.800 -0.151 0.000 2.168 79 G HA2 -0.107 3.853 3.960 0.000 0.000 0.197 79 G HA3 -0.107 3.853 3.960 0.000 0.000 0.197 79 G C -0.201 174.789 174.900 0.150 0.000 0.997 79 G CA 0.001 45.242 45.100 0.236 0.000 0.658 79 G HN 0.783 nan 8.290 nan 0.000 0.513 80 H N -1.019 118.030 119.070 -0.035 0.000 2.737 80 H HA 0.706 5.262 4.556 0.000 0.000 0.358 80 H C 1.564 176.947 175.328 0.092 0.000 1.187 80 H CA -0.372 55.690 56.048 0.022 0.000 1.221 80 H CB 1.034 30.771 29.762 -0.043 0.000 1.799 80 H HN 0.144 nan 8.280 nan 0.000 0.568 81 I N 0.148 120.830 120.570 0.187 0.000 4.454 81 I HA -0.437 3.733 4.170 0.000 0.000 0.102 81 I C 1.610 177.826 176.117 0.165 0.000 0.675 81 I CA 2.805 64.183 61.300 0.131 0.000 0.697 81 I CB -0.582 37.471 38.000 0.089 0.000 0.581 81 I HN 0.775 nan 8.210 nan 0.000 0.219 82 G N -1.938 106.940 108.800 0.129 0.000 2.641 82 G HA2 0.354 4.314 3.960 0.000 0.000 0.211 82 G HA3 0.354 4.314 3.960 0.000 0.000 0.211 82 G C 1.177 176.164 174.900 0.144 0.000 1.190 82 G CA 0.877 46.056 45.100 0.133 0.000 0.842 82 G HN 1.116 nan 8.290 nan 0.000 0.585 83 G N 0.976 109.760 108.800 -0.026 0.000 2.704 83 G HA2 -0.311 3.649 3.960 0.000 0.000 0.344 83 G HA3 -0.311 3.649 3.960 0.000 0.000 0.344 83 G C 0.798 175.637 174.900 -0.101 0.000 1.200 83 G CA 1.180 46.158 45.100 -0.202 0.000 0.962 83 G HN 1.695 nan 8.290 nan 0.000 0.552 84 I N 0.298 120.816 120.570 -0.088 0.000 4.847 84 I HA -0.160 4.010 4.170 0.000 0.000 0.126 84 I C 0.369 176.512 176.117 0.042 0.000 1.192 84 I CA 0.937 62.296 61.300 0.097 0.000 2.660 84 I CB -0.548 37.573 38.000 0.202 0.000 1.953 84 I HN 0.545 nan 8.210 nan 0.000 0.325 85 K N 7.183 127.570 120.400 -0.022 0.000 2.087 85 K HA 0.677 4.997 4.320 0.000 0.000 0.255 85 K C -0.074 176.688 176.600 0.270 0.000 0.988 85 K CA -0.527 55.834 56.287 0.124 0.000 0.915 85 K CB 1.455 34.060 32.500 0.175 0.000 1.043 85 K HN 0.721 nan 8.250 nan 0.000 0.457 86 Q N -1.305 118.628 119.800 0.221 0.000 2.482 86 Q HA 0.766 5.106 4.340 0.000 0.000 0.286 86 Q C -1.802 174.243 176.000 0.075 0.000 1.007 86 Q CA -1.255 54.644 55.803 0.161 0.000 0.801 86 Q CB 2.233 31.079 28.738 0.180 0.000 1.455 86 Q HN 0.501 nan 8.270 nan 0.000 0.398 87 A N 1.256 124.094 122.820 0.029 0.000 2.485 87 A HA 0.532 4.852 4.320 0.000 0.000 0.285 87 A C -0.550 177.086 177.584 0.087 0.000 1.045 87 A CA -0.396 51.666 52.037 0.040 0.000 0.792 87 A CB 1.852 20.864 19.000 0.019 0.000 1.307 87 A HN 0.677 nan 8.150 nan 0.000 0.406 88 T N 1.120 115.714 114.554 0.067 0.000 2.855 88 T HA 0.269 4.619 4.350 0.000 0.000 0.314 88 T C 1.297 176.142 174.700 0.241 0.000 1.077 88 T CA 0.606 62.776 62.100 0.116 0.000 1.095 88 T CB -0.166 68.750 68.868 0.080 0.000 0.987 88 T HN 0.929 nan 8.240 nan 0.000 0.546 89 F N 2.553 122.610 119.950 0.178 0.000 2.048 89 F HA -0.235 4.292 4.527 0.000 0.000 0.296 89 F C 2.376 178.240 175.800 0.108 0.000 1.109 89 F CA 2.816 60.960 58.000 0.241 0.000 1.214 89 F CB -0.464 38.632 39.000 0.159 0.000 0.963 89 F HN 0.929 nan 8.300 nan 0.000 0.491 90 E N -0.020 120.397 120.200 0.363 0.000 2.065 90 E HA -0.323 4.027 4.350 0.000 0.000 0.201 90 E C 2.141 178.755 176.600 0.023 0.000 1.016 90 E CA 2.137 58.654 56.400 0.197 0.000 0.818 90 E CB -0.354 29.446 29.700 0.167 0.000 0.749 90 E HN 0.688 nan 8.360 nan 0.000 0.453 91 E N -0.312 119.904 120.200 0.026 0.000 2.058 91 E HA -0.237 4.113 4.350 0.000 0.000 0.194 91 E C 2.258 178.805 176.600 -0.088 0.000 0.997 91 E CA 1.433 57.823 56.400 -0.017 0.000 0.801 91 E CB -0.156 29.547 29.700 0.005 0.000 0.746 91 E HN 0.365 nan 8.360 nan 0.000 0.450 92 M N 0.202 119.713 119.600 -0.148 0.000 2.082 92 M HA -0.195 4.285 4.480 0.000 0.000 0.258 92 M C 2.450 178.584 176.300 -0.276 0.000 1.069 92 M CA 1.230 56.371 55.300 -0.265 0.000 1.102 92 M CB -0.793 31.541 32.600 -0.444 0.000 1.336 92 M HN 0.140 nan 8.290 nan 0.000 0.404 93 I N 0.702 121.071 120.570 -0.334 0.000 2.208 93 I HA -0.241 3.929 4.170 0.000 0.000 0.245 93 I C 2.607 178.645 176.117 -0.131 0.000 1.097 93 I CA 1.562 62.708 61.300 -0.257 0.000 1.363 93 I CB -0.974 36.891 38.000 -0.225 0.000 1.051 93 I HN 0.259 nan 8.210 nan 0.000 0.413 94 A N 0.517 123.281 122.820 -0.093 0.000 1.881 94 A HA -0.217 4.103 4.320 0.000 0.000 0.219 94 A C 1.107 178.655 177.584 -0.059 0.000 1.215 94 A CA 2.130 54.135 52.037 -0.054 0.000 0.648 94 A CB -0.634 18.343 19.000 -0.039 0.000 0.832 94 A HN 0.510 nan 8.150 nan 0.000 0.455 95 R N -2.887 117.567 120.500 -0.077 0.000 2.532 95 R HA 0.699 5.039 4.340 0.000 0.000 0.297 95 R C -0.351 175.890 176.300 -0.099 0.000 0.984 95 R CA -0.678 55.378 56.100 -0.072 0.000 0.884 95 R CB 0.777 31.043 30.300 -0.057 0.000 1.182 95 R HN 0.285 nan 8.270 nan 0.000 0.442 96 R N 1.530 121.978 120.500 -0.087 0.000 3.076 96 R HA -0.105 4.235 4.340 0.000 0.000 0.261 96 R C -1.916 174.303 176.300 -0.135 0.000 0.930 96 R CA 0.182 56.223 56.100 -0.098 0.000 0.649 96 R CB -1.014 29.226 30.300 -0.100 0.000 1.350 96 R HN 0.575 nan 8.270 nan 0.000 0.453 97 P HA -0.116 nan 4.420 nan 0.000 0.223 97 P C 0.695 177.915 177.300 -0.132 0.000 1.151 97 P CA 0.924 63.924 63.100 -0.166 0.000 0.787 97 P CB 0.278 31.904 31.700 -0.123 0.000 0.788 98 E N 0.374 120.524 120.200 -0.083 0.000 2.086 98 E HA -0.241 4.109 4.350 0.000 0.000 0.205 98 E C 1.924 178.495 176.600 -0.047 0.000 1.027 98 E CA 1.463 57.835 56.400 -0.046 0.000 0.830 98 E CB -0.945 28.729 29.700 -0.044 0.000 0.751 98 E HN 0.319 nan 8.360 nan 0.000 0.456 99 R N 0.491 120.938 120.500 -0.089 0.000 2.139 99 R HA -0.123 4.217 4.340 0.000 0.000 0.243 99 R C 2.287 178.499 176.300 -0.147 0.000 1.145 99 R CA 1.364 57.400 56.100 -0.107 0.000 0.976 99 R CB -0.882 29.311 30.300 -0.177 0.000 0.866 99 R HN 0.105 nan 8.270 nan 0.000 0.449 100 V N 1.549 121.340 119.914 -0.204 0.000 2.546 100 V HA -0.238 3.882 4.120 0.000 0.000 0.254 100 V C 2.057 178.151 176.094 0.001 0.000 1.076 100 V CA 1.494 63.687 62.300 -0.178 0.000 1.087 100 V CB -0.432 31.273 31.823 -0.197 0.000 0.674 100 V HN 0.289 nan 8.190 nan 0.000 0.470 101 I N -1.092 119.487 120.570 0.016 0.000 2.947 101 I HA 0.040 4.210 4.170 0.000 0.000 0.263 101 I C 2.332 178.510 176.117 0.102 0.000 1.130 101 I CA 0.571 61.914 61.300 0.071 0.000 1.448 101 I CB -1.370 36.673 38.000 0.072 0.000 1.222 101 I HN 0.299 nan 8.210 nan 0.000 0.453 102 E N 1.613 121.890 120.200 0.129 0.000 2.114 102 E HA -0.255 4.096 4.350 0.000 0.000 0.199 102 E C 2.144 178.775 176.600 0.052 0.000 1.008 102 E CA 2.172 58.746 56.400 0.290 0.000 0.810 102 E CB -0.307 29.588 29.700 0.326 0.000 0.739 102 E HN 0.647 nan 8.360 nan 0.000 0.456 103 I N -1.791 118.761 120.570 -0.030 0.000 2.480 103 I HA 0.074 4.244 4.170 0.000 0.000 0.251 103 I C 2.281 178.403 176.117 0.009 0.000 1.124 103 I CA 1.200 62.457 61.300 -0.071 0.000 1.444 103 I CB -0.205 37.762 38.000 -0.056 0.000 1.098 103 I HN -0.104 nan 8.210 nan 0.000 0.428 104 A N 1.369 124.227 122.820 0.063 0.000 2.019 104 A HA -0.077 4.243 4.320 0.000 0.000 0.219 104 A C 2.354 179.978 177.584 0.066 0.000 1.164 104 A CA 2.328 54.420 52.037 0.092 0.000 0.644 104 A CB -1.115 17.956 19.000 0.119 0.000 0.805 104 A HN 0.604 nan 8.150 nan 0.000 0.449 105 V N -3.515 116.440 119.914 0.069 0.000 3.125 105 V HA 0.175 4.295 4.120 0.000 0.000 0.249 105 V C 1.950 178.071 176.094 0.044 0.000 1.113 105 V CA 1.705 64.052 62.300 0.079 0.000 1.106 105 V CB -0.370 31.536 31.823 0.139 0.000 0.768 105 V HN 0.259 nan 8.190 nan 0.000 0.468 106 K N 2.057 122.432 120.400 -0.042 0.000 2.365 106 K HA 0.162 4.482 4.320 0.000 0.000 0.199 106 K C 1.884 178.432 176.600 -0.086 0.000 1.045 106 K CA 1.448 57.632 56.287 -0.171 0.000 0.962 106 K CB -0.670 31.577 32.500 -0.423 0.000 0.759 106 K HN 0.544 nan 8.250 nan 0.000 0.469 107 G N -0.263 108.517 108.800 -0.033 0.000 2.539 107 G HA2 -0.080 3.880 3.960 0.000 0.000 0.215 107 G HA3 -0.080 3.880 3.960 0.000 0.000 0.215 107 G C 1.321 176.222 174.900 0.001 0.000 1.141 107 G CA 0.169 45.264 45.100 -0.009 0.000 0.806 107 G HN 0.165 nan 8.290 nan 0.000 0.533 108 M N 0.302 119.908 119.600 0.009 0.000 2.254 108 M HA 0.226 4.706 4.480 0.000 0.000 0.265 108 M C 1.016 177.321 176.300 0.007 0.000 1.066 108 M CA 0.460 55.767 55.300 0.013 0.000 1.123 108 M CB -0.604 32.009 32.600 0.022 0.000 1.388 108 M HN 0.029 nan 8.290 nan 0.000 0.425 109 L N 2.155 123.382 121.223 0.006 0.000 2.452 109 L HA 0.132 4.472 4.340 0.000 0.000 0.267 109 L C -1.747 175.121 176.870 -0.004 0.000 1.188 109 L CA -1.449 53.394 54.840 0.005 0.000 0.821 109 L CB -0.142 41.928 42.059 0.018 0.000 1.102 109 L HN 0.014 nan 8.230 nan 0.000 0.470 110 P HA 0.290 nan 4.420 nan 0.000 0.280 110 P C -0.725 176.574 177.300 -0.002 0.000 1.272 110 P CA -0.612 62.487 63.100 -0.002 0.000 0.819 110 P CB 1.376 33.076 31.700 -0.000 0.000 1.122 111 K N -0.267 120.132 120.400 -0.001 0.000 2.396 111 K HA -0.229 4.091 4.320 0.000 0.000 0.113 111 K C 1.379 177.978 176.600 -0.003 0.000 1.338 111 K CA 2.060 58.347 56.287 0.000 0.000 0.695 111 K CB -2.181 30.322 32.500 0.005 0.000 0.482 111 K HN 0.711 nan 8.250 nan 0.000 1.033 112 G N -2.022 106.780 108.800 0.003 0.000 2.645 112 G HA2 0.145 4.105 3.960 0.000 0.000 0.210 112 G HA3 0.145 4.105 3.960 0.000 0.000 0.210 112 G C -1.570 173.338 174.900 0.014 0.000 1.304 112 G CA 0.376 45.478 45.100 0.003 0.000 0.556 112 G HN 0.465 nan 8.290 nan 0.000 1.003 113 P HA -0.064 nan 4.420 nan 0.000 0.212 113 P C 1.926 179.241 177.300 0.024 0.000 1.178 113 P CA 0.846 63.958 63.100 0.020 0.000 0.915 113 P CB 0.132 31.843 31.700 0.018 0.000 0.788 114 L N -0.442 120.794 121.223 0.021 0.000 2.127 114 L HA 0.176 4.516 4.340 0.000 0.000 0.203 114 L C 2.683 179.564 176.870 0.019 0.000 1.080 114 L CA 1.955 56.806 54.840 0.019 0.000 0.768 114 L CB -1.545 40.524 42.059 0.017 0.000 0.924 114 L HN -0.021 nan 8.230 nan 0.000 0.444 115 G N -0.411 108.400 108.800 0.018 0.000 2.631 115 G HA2 -0.441 3.519 3.960 0.000 0.000 0.219 115 G HA3 -0.441 3.519 3.960 0.000 0.000 0.219 115 G C 1.732 176.664 174.900 0.053 0.000 1.214 115 G CA 1.223 46.337 45.100 0.022 0.000 0.785 115 G HN 0.336 nan 8.290 nan 0.000 0.596 116 R N 0.990 121.523 120.500 0.055 0.000 2.105 116 R HA 0.061 4.401 4.340 0.000 0.000 0.239 116 R C 2.802 179.185 176.300 0.138 0.000 1.135 116 R CA 1.746 57.915 56.100 0.114 0.000 0.967 116 R CB -0.797 29.548 30.300 0.075 0.000 0.861 116 R HN 0.306 nan 8.270 nan 0.000 0.442 117 A N -0.182 122.680 122.820 0.071 0.000 2.076 117 A HA -0.162 4.158 4.320 0.000 0.000 0.220 117 A C 1.998 179.586 177.584 0.007 0.000 1.160 117 A CA 1.780 53.842 52.037 0.042 0.000 0.653 117 A CB -0.423 18.592 19.000 0.025 0.000 0.801 117 A HN 0.427 nan 8.150 nan 0.000 0.455 118 M N -2.778 116.829 119.600 0.013 0.000 2.516 118 M HA 0.163 4.643 4.480 0.000 0.000 0.259 118 M C 1.906 178.185 176.300 -0.035 0.000 1.146 118 M CA 0.533 55.803 55.300 -0.051 0.000 1.122 118 M CB -0.091 32.483 32.600 -0.043 0.000 1.341 118 M HN 0.537 nan 8.290 nan 0.000 0.478 119 F N 2.692 122.596 119.950 -0.077 0.000 2.163 119 F HA -0.143 4.384 4.527 0.000 0.000 0.297 119 F C 2.595 178.359 175.800 -0.059 0.000 1.094 119 F CA 1.457 59.419 58.000 -0.064 0.000 1.290 119 F CB -0.135 38.842 39.000 -0.038 0.000 1.017 119 F HN 0.010 nan 8.300 nan 0.000 0.483 120 R N 0.949 121.313 120.500 -0.227 0.000 2.170 120 R HA -0.195 4.145 4.340 0.000 0.000 0.242 120 R C 1.788 177.921 176.300 -0.278 0.000 1.145 120 R CA 1.647 57.576 56.100 -0.285 0.000 0.984 120 R CB -0.962 29.312 30.300 -0.043 0.000 0.869 120 R HN 0.349 nan 8.270 nan 0.000 0.455 121 K N 1.305 121.535 120.400 -0.284 0.000 1.973 121 K HA -0.039 4.281 4.320 0.000 0.000 0.212 121 K C 1.304 177.722 176.600 -0.304 0.000 1.047 121 K CA 0.772 56.866 56.287 -0.321 0.000 0.937 121 K CB -0.435 31.645 32.500 -0.700 0.000 0.721 121 K HN 0.139 nan 8.250 nan 0.000 0.440 122 L N 2.168 123.182 121.223 -0.348 0.000 2.578 122 L HA -0.078 4.262 4.340 0.000 0.000 0.279 122 L C 0.096 176.814 176.870 -0.253 0.000 1.227 122 L CA 0.106 54.789 54.840 -0.260 0.000 0.900 122 L CB 0.486 42.428 42.059 -0.195 0.000 1.144 122 L HN 0.011 nan 8.230 nan 0.000 0.496 123 K N 3.019 123.375 120.400 -0.075 0.000 2.651 123 K HA 0.624 4.944 4.320 0.000 0.000 0.283 123 K C 0.352 176.955 176.600 0.006 0.000 1.018 123 K CA 0.258 56.539 56.287 -0.010 0.000 1.127 123 K CB 0.962 33.611 32.500 0.249 0.000 1.501 123 K HN 0.540 nan 8.250 nan 0.000 0.608 124 V N -5.253 114.670 119.914 0.015 0.000 5.313 124 V HA 0.399 4.519 4.120 0.000 0.000 0.120 124 V C -0.733 175.475 176.094 0.190 0.000 1.155 124 V CA -0.594 61.740 62.300 0.056 0.000 1.083 124 V CB -0.805 31.006 31.823 -0.020 0.000 1.455 124 V HN 0.592 nan 8.190 nan 0.000 0.640 125 Y N -0.448 119.871 120.300 0.032 0.000 2.504 125 Y HA 0.045 4.595 4.550 0.000 0.000 0.025 125 Y C 1.322 177.231 175.900 0.014 0.000 1.700 125 Y CA 0.449 58.564 58.100 0.025 0.000 1.420 125 Y CB -1.589 36.896 38.460 0.042 0.000 2.066 125 Y HN 0.693 nan 8.280 nan 0.000 0.254 126 A N 0.850 123.797 122.820 0.211 0.000 1.855 126 A HA 0.494 4.814 4.320 0.000 0.000 0.213 126 A C 1.097 178.737 177.584 0.093 0.000 1.195 126 A CA 1.644 53.745 52.037 0.108 0.000 0.610 126 A CB -0.486 18.564 19.000 0.083 0.000 0.837 126 A HN 2.117 nan 8.150 nan 0.000 0.444 127 G N -1.220 107.638 108.800 0.097 0.000 1.787 127 G HA2 0.373 4.333 3.960 0.000 0.000 0.235 127 G HA3 0.373 4.333 3.960 0.000 0.000 0.235 127 G C -0.521 174.402 174.900 0.039 0.000 1.736 127 G CA -0.105 45.032 45.100 0.061 0.000 0.927 127 G HN 0.432 nan 8.290 nan 0.000 0.646 128 N N 0.242 118.956 118.700 0.023 0.000 2.816 128 N HA -0.136 4.604 4.740 0.000 0.000 0.247 128 N C -0.448 175.072 175.510 0.017 0.000 1.100 128 N CA 1.961 55.020 53.050 0.014 0.000 0.687 128 N CB -0.525 37.972 38.487 0.017 0.000 1.003 128 N HN 1.079 nan 8.380 nan 0.000 0.554 129 E N -0.087 120.111 120.200 -0.003 0.000 2.642 129 E HA 0.183 4.533 4.350 0.000 0.000 0.374 129 E C -0.813 175.615 176.600 -0.287 0.000 0.961 129 E CA -0.656 55.715 56.400 -0.048 0.000 0.748 129 E CB -0.164 29.519 29.700 -0.028 0.000 1.516 129 E HN 0.357 nan 8.360 nan 0.000 0.388 130 H N 1.150 119.846 119.070 -0.623 0.000 2.505 130 H HA 0.498 5.054 4.556 0.000 0.000 0.338 130 H C -0.614 174.362 175.328 -0.586 0.000 1.057 130 H CA -1.338 53.980 56.048 -1.217 0.000 1.202 130 H CB 0.932 30.127 29.762 -0.944 0.000 1.466 130 H HN 0.209 nan 8.280 nan 0.000 0.499 131 N N 2.162 120.548 118.700 -0.523 0.000 2.441 131 N HA -0.027 4.713 4.740 0.000 0.000 0.225 131 N C -0.079 175.270 175.510 -0.269 0.000 1.208 131 N CA 0.051 52.913 53.050 -0.312 0.000 0.847 131 N CB -0.177 38.240 38.487 -0.116 0.000 1.121 131 N HN 0.589 nan 8.380 nan 0.000 0.479 132 H N -0.944 118.026 119.070 -0.166 0.000 2.784 132 H HA 0.336 4.892 4.556 0.000 0.000 0.273 132 H C 1.630 176.817 175.328 -0.236 0.000 1.112 132 H CA -0.426 55.550 56.048 -0.119 0.000 1.162 132 H CB 0.271 30.097 29.762 0.107 0.000 1.586 132 H HN 0.174 nan 8.280 nan 0.000 0.548 133 A N 1.494 124.155 122.820 -0.265 0.000 1.985 133 A HA -0.273 4.047 4.320 0.000 0.000 0.223 133 A C 2.520 180.012 177.584 -0.154 0.000 1.189 133 A CA 1.945 53.847 52.037 -0.225 0.000 0.658 133 A CB -0.819 18.030 19.000 -0.252 0.000 0.820 133 A HN 0.414 nan 8.150 nan 0.000 0.464 134 A N -1.849 120.875 122.820 -0.160 0.000 2.285 134 A HA -0.121 4.199 4.320 0.000 0.000 0.214 134 A C 1.811 179.253 177.584 -0.238 0.000 1.188 134 A CA 1.905 53.840 52.037 -0.168 0.000 0.707 134 A CB -0.339 18.571 19.000 -0.150 0.000 0.771 134 A HN 0.612 nan 8.150 nan 0.000 0.488 135 Q N -1.471 118.147 119.800 -0.304 0.000 2.281 135 Q HA 0.167 4.507 4.340 0.000 0.000 0.215 135 Q C -0.221 175.632 176.000 -0.245 0.000 0.867 135 Q CA 0.278 55.818 55.803 -0.439 0.000 0.940 135 Q CB 0.224 28.384 28.738 -0.962 0.000 1.111 135 Q HN 0.733 nan 8.270 nan 0.000 0.513 136 Q N 0.020 119.743 119.800 -0.129 0.000 2.447 136 Q HA -0.182 4.158 4.340 0.000 0.000 0.348 136 Q C -2.283 173.705 176.000 -0.020 0.000 1.421 136 Q CA 0.057 55.827 55.803 -0.055 0.000 0.978 136 Q CB -1.776 26.919 28.738 -0.071 0.000 1.191 136 Q HN 0.208 nan 8.270 nan 0.000 0.371 137 P HA 0.011 nan 4.420 nan 0.000 0.276 137 P C -0.576 176.741 177.300 0.027 0.000 1.230 137 P CA -0.107 63.044 63.100 0.085 0.000 0.776 137 P CB 0.742 32.607 31.700 0.275 0.000 0.888 138 Q N 1.717 121.470 119.800 -0.079 0.000 2.295 138 Q HA 0.314 4.654 4.340 0.000 0.000 0.259 138 Q C 0.300 176.364 176.000 0.106 0.000 0.976 138 Q CA -1.049 54.745 55.803 -0.015 0.000 0.923 138 Q CB 0.329 29.032 28.738 -0.059 0.000 1.185 138 Q HN 0.315 nan 8.270 nan 0.000 0.410 139 V N 1.357 121.328 119.914 0.094 0.000 3.230 139 V HA 0.020 4.140 4.120 0.000 0.000 0.302 139 V C -0.005 176.180 176.094 0.152 0.000 1.158 139 V CA -0.187 62.175 62.300 0.103 0.000 1.279 139 V CB -0.088 31.769 31.823 0.057 0.000 0.983 139 V HN 0.750 nan 8.190 nan 0.000 0.506 140 L N 0.731 122.021 121.223 0.113 0.000 2.388 140 L HA 0.612 4.952 4.340 0.000 0.000 0.264 140 L C -0.711 176.172 176.870 0.021 0.000 0.998 140 L CA -0.610 54.272 54.840 0.070 0.000 0.817 140 L CB 2.070 44.141 42.059 0.019 0.000 1.338 140 L HN 0.735 nan 8.230 nan 0.000 0.414 141 D N 5.649 126.049 120.400 0.001 0.000 2.402 141 D HA 0.481 5.121 4.640 0.000 0.000 0.235 141 D C 0.304 176.596 176.300 -0.015 0.000 1.226 141 D CA 0.533 54.531 54.000 -0.004 0.000 0.918 141 D CB -0.006 40.791 40.800 -0.005 0.000 1.043 141 D HN 0.407 nan 8.370 nan 0.000 0.506 142 I N 0.000 120.566 120.570 -0.007 0.000 2.984 142 I HA 0.000 4.170 4.170 0.000 0.000 0.288 142 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 142 I CB 0.000 37.997 38.000 -0.006 0.000 1.214 142 I HN 0.000 nan 8.210 nan 0.000 0.494