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 3i1t_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 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 K N 1.724 122.143 120.400 0.031 0.000 2.425 2 K HA 0.495 4.815 4.320 0.000 0.000 0.259 2 K C -0.340 176.281 176.600 0.035 0.000 0.978 2 K CA -0.480 55.824 56.287 0.028 0.000 0.883 2 K CB 1.406 33.914 32.500 0.012 0.000 1.110 2 K HN 0.659 nan 8.250 nan 0.000 0.436 3 T N -0.232 114.355 114.554 0.056 0.000 2.732 3 T HA 0.199 4.549 4.350 0.000 0.000 0.287 3 T C 0.386 175.035 174.700 -0.084 0.000 0.993 3 T CA -0.699 61.444 62.100 0.070 0.000 0.966 3 T CB 0.494 69.501 68.868 0.232 0.000 1.047 3 T HN 0.385 nan 8.240 nan 0.000 0.527 4 F N 0.174 119.883 119.950 -0.402 0.000 2.331 4 F HA 0.457 4.984 4.527 0.000 0.000 0.293 4 F C 0.746 175.796 175.800 -1.250 0.000 1.277 4 F CA 0.226 57.859 58.000 -0.613 0.000 1.204 4 F CB 0.889 39.639 39.000 -0.416 0.000 1.374 4 F HN 0.766 nan 8.300 nan 0.000 0.520 5 T N 2.082 115.422 114.554 -2.023 0.000 4.328 5 T HA 0.427 4.777 4.350 0.000 0.000 0.356 5 T C -1.306 172.761 174.700 -1.056 0.000 0.889 5 T CA -0.359 60.997 62.100 -1.241 0.000 0.998 5 T CB -0.286 68.243 68.868 -0.566 0.000 1.122 5 T HN 0.952 nan 8.240 nan 0.000 0.467 6 A N 5.919 128.475 122.820 -0.440 0.000 2.526 6 A HA 0.409 4.729 4.320 0.000 0.000 0.287 6 A C 0.752 178.281 177.584 -0.092 0.000 1.232 6 A CA 0.102 52.065 52.037 -0.123 0.000 0.900 6 A CB -0.124 18.944 19.000 0.114 0.000 1.077 6 A HN 0.637 nan 8.150 nan 0.000 0.535 7 K N 4.688 125.011 120.400 -0.128 0.000 2.401 7 K HA 0.098 4.418 4.320 0.000 0.000 0.278 7 K C -1.646 174.950 176.600 -0.006 0.000 1.018 7 K CA -1.756 54.492 56.287 -0.065 0.000 0.981 7 K CB 0.563 33.025 32.500 -0.064 0.000 0.933 7 K HN 0.450 nan 8.250 nan 0.000 0.477 8 P HA -0.176 nan 4.420 nan 0.000 0.217 8 P C 1.090 178.408 177.300 0.029 0.000 1.151 8 P CA 1.289 64.402 63.100 0.022 0.000 0.828 8 P CB 0.437 32.150 31.700 0.022 0.000 0.788 9 E N 0.038 120.252 120.200 0.023 0.000 2.046 9 E HA -0.055 4.295 4.350 0.000 0.000 0.190 9 E C 0.162 176.785 176.600 0.039 0.000 0.982 9 E CA 0.905 57.324 56.400 0.032 0.000 0.800 9 E CB -0.198 29.516 29.700 0.024 0.000 0.756 9 E HN 0.071 nan 8.360 nan 0.000 0.449 10 T N 2.810 117.384 114.554 0.033 0.000 2.997 10 T HA 0.277 4.627 4.350 0.000 0.000 0.311 10 T C -0.184 174.552 174.700 0.060 0.000 1.079 10 T CA -0.339 61.790 62.100 0.047 0.000 0.982 10 T CB 0.525 69.421 68.868 0.047 0.000 1.032 10 T HN 0.142 nan 8.240 nan 0.000 0.581 11 V N 0.937 120.890 119.914 0.065 0.000 3.139 11 V HA 0.730 4.850 4.120 0.000 0.000 0.310 11 V C 0.012 176.150 176.094 0.073 0.000 1.260 11 V CA -1.004 61.335 62.300 0.065 0.000 1.064 11 V CB 2.073 33.926 31.823 0.050 0.000 1.160 11 V HN 0.280 nan 8.190 nan 0.000 0.470 12 K N -0.601 119.838 120.400 0.065 0.000 2.831 12 K HA 0.475 4.795 4.320 0.000 0.000 0.251 12 K C -0.318 176.340 176.600 0.096 0.000 1.221 12 K CA -0.197 56.137 56.287 0.079 0.000 0.976 12 K CB -0.305 32.238 32.500 0.071 0.000 1.745 12 K HN 0.720 nan 8.250 nan 0.000 0.414 13 R N 2.125 122.665 120.500 0.067 0.000 1.827 13 R HA -0.079 4.261 4.340 0.000 0.000 0.385 13 R C -1.013 175.379 176.300 0.152 0.000 1.215 13 R CA 0.392 56.520 56.100 0.046 0.000 0.985 13 R CB -1.105 29.206 30.300 0.019 0.000 2.989 13 R HN 0.507 nan 8.270 nan 0.000 0.489 14 D N 0.586 121.062 120.400 0.128 0.000 2.616 14 D HA 0.457 5.097 4.640 0.000 0.000 0.260 14 D C -0.107 176.191 176.300 -0.003 0.000 1.158 14 D CA -0.269 53.809 54.000 0.131 0.000 1.085 14 D CB 0.744 41.557 40.800 0.020 0.000 1.222 14 D HN 0.171 nan 8.370 nan 0.000 0.626 15 W N -0.122 121.029 121.300 -0.250 0.000 2.736 15 W HA 0.436 5.096 4.660 0.000 0.000 0.335 15 W C -0.897 175.303 176.519 -0.531 0.000 1.059 15 W CA -0.457 56.777 57.345 -0.185 0.000 1.226 15 W CB 1.023 30.438 29.460 -0.074 0.000 1.416 15 W HN 0.207 nan 8.180 nan 0.000 0.505 16 Y N 0.745 121.169 120.300 0.207 0.000 2.581 16 Y HA 0.695 5.245 4.550 0.000 0.000 0.345 16 Y C -0.299 175.637 175.900 0.060 0.000 1.036 16 Y CA -1.380 56.779 58.100 0.097 0.000 1.042 16 Y CB 1.522 39.994 38.460 0.019 0.000 1.289 16 Y HN -0.001 nan 8.280 nan 0.000 0.471 17 V N 2.004 122.022 119.914 0.173 0.000 2.919 17 V HA 0.761 4.881 4.120 0.000 0.000 0.316 17 V C -1.123 175.012 176.094 0.067 0.000 1.077 17 V CA -0.900 61.429 62.300 0.049 0.000 0.977 17 V CB 2.140 33.924 31.823 -0.064 0.000 1.039 17 V HN 0.532 nan 8.190 nan 0.000 0.441 18 V N 2.276 122.213 119.914 0.038 0.000 2.697 18 V HA 0.431 4.551 4.120 0.000 0.000 0.296 18 V C -1.291 174.821 176.094 0.029 0.000 1.140 18 V CA -0.506 61.811 62.300 0.028 0.000 0.921 18 V CB 1.874 33.703 31.823 0.009 0.000 1.036 18 V HN 1.007 nan 8.190 nan 0.000 0.438 19 D N 5.746 126.162 120.400 0.027 0.000 2.338 19 D HA 0.567 5.207 4.640 0.000 0.000 0.255 19 D C 0.620 176.938 176.300 0.029 0.000 1.237 19 D CA 0.675 54.694 54.000 0.032 0.000 0.883 19 D CB 1.566 42.383 40.800 0.028 0.000 1.087 19 D HN 0.887 nan 8.370 nan 0.000 0.485 20 A N 3.516 126.358 122.820 0.037 0.000 3.282 20 A HA 0.223 4.543 4.320 0.000 0.000 0.287 20 A C 1.242 178.852 177.584 0.043 0.000 1.366 20 A CA -0.410 51.648 52.037 0.036 0.000 1.069 20 A CB -0.081 18.943 19.000 0.040 0.000 1.109 20 A HN 0.606 nan 8.150 nan 0.000 0.638 21 T N -0.302 114.274 114.554 0.037 0.000 2.837 21 T HA 0.038 4.388 4.350 0.000 0.000 0.242 21 T C 2.138 176.860 174.700 0.037 0.000 1.044 21 T CA 1.295 63.419 62.100 0.040 0.000 1.202 21 T CB -0.506 68.382 68.868 0.033 0.000 0.905 21 T HN 0.522 nan 8.240 nan 0.000 0.413 22 G N 2.478 111.294 108.800 0.027 0.000 2.471 22 G HA2 -0.091 3.869 3.960 0.000 0.000 0.219 22 G HA3 -0.091 3.869 3.960 0.000 0.000 0.219 22 G C 0.573 175.484 174.900 0.019 0.000 1.125 22 G CA 0.258 45.371 45.100 0.021 0.000 0.775 22 G HN 0.272 nan 8.290 nan 0.000 0.548 23 K N 1.027 121.439 120.400 0.020 0.000 2.550 23 K HA 0.007 4.327 4.320 0.000 0.000 0.280 23 K C 1.203 177.815 176.600 0.021 0.000 0.987 23 K CA 0.390 56.687 56.287 0.016 0.000 1.048 23 K CB 0.406 32.916 32.500 0.017 0.000 0.879 23 K HN 0.026 nan 8.250 nan 0.000 0.491 24 T N 2.280 116.839 114.554 0.010 0.000 3.118 24 T HA -0.023 4.327 4.350 0.000 0.000 0.260 24 T C 0.670 175.377 174.700 0.011 0.000 1.139 24 T CA -0.252 61.850 62.100 0.003 0.000 1.085 24 T CB -0.314 68.549 68.868 -0.009 0.000 0.934 24 T HN 0.606 nan 8.240 nan 0.000 0.518 25 L N -0.041 121.199 121.223 0.028 0.000 0.596 25 L HA -0.244 4.096 4.340 0.000 0.000 0.356 25 L C 0.805 177.691 176.870 0.027 0.000 1.005 25 L CA 1.436 56.304 54.840 0.048 0.000 1.223 25 L CB -1.454 40.663 42.059 0.098 0.000 0.021 25 L HN 0.645 nan 8.230 nan 0.000 0.096 26 G N 4.104 112.925 108.800 0.034 0.000 3.163 26 G HA2 -0.412 3.548 3.960 0.000 0.000 0.227 26 G HA3 -0.412 3.548 3.960 0.000 0.000 0.227 26 G C 1.099 175.999 174.900 0.000 0.000 1.300 26 G CA 0.734 45.845 45.100 0.018 0.000 0.867 26 G HN 0.952 nan 8.290 nan 0.000 0.533 27 R N 0.150 120.647 120.500 -0.005 0.000 2.189 27 R HA 0.163 4.503 4.340 0.000 0.000 0.223 27 R C 2.593 178.885 176.300 -0.014 0.000 1.092 27 R CA 1.436 57.528 56.100 -0.012 0.000 0.989 27 R CB -0.363 29.928 30.300 -0.014 0.000 0.876 27 R HN 0.552 nan 8.270 nan 0.000 0.457 28 L N 0.341 121.560 121.223 -0.006 0.000 2.071 28 L HA 0.091 4.431 4.340 0.000 0.000 0.201 28 L C 2.312 179.170 176.870 -0.021 0.000 1.076 28 L CA 1.611 56.444 54.840 -0.012 0.000 0.755 28 L CB -0.635 41.426 42.059 0.004 0.000 0.915 28 L HN 0.056 nan 8.230 nan 0.000 0.445 29 A N -1.331 121.484 122.820 -0.008 0.000 1.917 29 A HA -0.288 4.032 4.320 0.000 0.000 0.219 29 A C 2.391 179.957 177.584 -0.030 0.000 1.182 29 A CA 2.511 54.537 52.037 -0.018 0.000 0.633 29 A CB -1.452 17.552 19.000 0.007 0.000 0.819 29 A HN 0.556 nan 8.150 nan 0.000 0.448 30 T N -0.934 113.606 114.554 -0.022 0.000 2.580 30 T HA -0.245 4.105 4.350 0.000 0.000 0.265 30 T C 1.899 176.575 174.700 -0.039 0.000 1.063 30 T CA 2.230 64.314 62.100 -0.027 0.000 1.170 30 T CB -0.314 68.541 68.868 -0.022 0.000 0.863 30 T HN 0.550 nan 8.240 nan 0.000 0.418 31 E N 0.190 120.363 120.200 -0.046 0.000 2.265 31 E HA 0.013 4.363 4.350 0.000 0.000 0.196 31 E C 2.110 178.662 176.600 -0.081 0.000 0.996 31 E CA 0.726 57.088 56.400 -0.064 0.000 0.832 31 E CB -0.454 29.203 29.700 -0.072 0.000 0.756 31 E HN 0.588 nan 8.360 nan 0.000 0.491 32 L N -0.520 120.656 121.223 -0.077 0.000 1.993 32 L HA -0.097 4.243 4.340 0.000 0.000 0.206 32 L C 2.447 179.262 176.870 -0.093 0.000 1.074 32 L CA 1.116 55.899 54.840 -0.096 0.000 0.746 32 L CB -0.723 41.279 42.059 -0.095 0.000 0.896 32 L HN 0.203 nan 8.230 nan 0.000 0.435 33 A N -0.238 122.534 122.820 -0.081 0.000 1.997 33 A HA -0.251 4.069 4.320 0.000 0.000 0.221 33 A C 2.358 179.909 177.584 -0.054 0.000 1.172 33 A CA 1.606 53.599 52.037 -0.073 0.000 0.645 33 A CB -0.567 18.404 19.000 -0.049 0.000 0.813 33 A HN 0.310 nan 8.150 nan 0.000 0.454 34 R N -0.637 119.839 120.500 -0.041 0.000 2.082 34 R HA -0.124 4.216 4.340 0.000 0.000 0.234 34 R C 2.336 178.654 176.300 0.030 0.000 1.136 34 R CA 1.925 58.018 56.100 -0.013 0.000 0.935 34 R CB -0.453 29.838 30.300 -0.015 0.000 0.842 34 R HN 0.598 nan 8.270 nan 0.000 0.430 35 R N 0.163 120.674 120.500 0.018 0.000 2.119 35 R HA 0.038 4.378 4.340 0.000 0.000 0.222 35 R C 2.226 178.529 176.300 0.004 0.000 1.088 35 R CA 0.344 56.504 56.100 0.101 0.000 0.984 35 R CB -0.175 30.068 30.300 -0.096 0.000 0.884 35 R HN 0.074 nan 8.270 nan 0.000 0.447 36 L N 0.912 122.087 121.223 -0.079 0.000 2.079 36 L HA -0.174 4.166 4.340 0.000 0.000 0.210 36 L C 2.187 178.981 176.870 -0.126 0.000 1.081 36 L CA 1.756 56.516 54.840 -0.134 0.000 0.752 36 L CB -0.733 41.229 42.059 -0.163 0.000 0.896 36 L HN 0.174 nan 8.230 nan 0.000 0.433 37 R N -0.678 119.767 120.500 -0.092 0.000 2.300 37 R HA 0.094 4.434 4.340 0.000 0.000 0.199 37 R C 0.996 177.221 176.300 -0.125 0.000 0.920 37 R CA 0.671 56.714 56.100 -0.094 0.000 1.046 37 R CB 0.150 30.408 30.300 -0.070 0.000 0.984 37 R HN 0.383 nan 8.270 nan 0.000 0.493 38 G N 2.186 110.897 108.800 -0.149 0.000 2.221 38 G HA2 -0.312 3.648 3.960 0.000 0.000 0.265 38 G HA3 -0.312 3.648 3.960 0.000 0.000 0.265 38 G C 0.434 175.139 174.900 -0.326 0.000 1.041 38 G CA 0.656 45.557 45.100 -0.331 0.000 0.807 38 G HN 0.286 nan 8.290 nan 0.000 0.502 39 K N 0.561 120.869 120.400 -0.152 0.000 2.611 39 K HA 0.085 4.405 4.320 0.000 0.000 0.193 39 K C 1.591 178.164 176.600 -0.045 0.000 1.026 39 K CA 1.272 57.507 56.287 -0.087 0.000 1.063 39 K CB -0.397 32.084 32.500 -0.032 0.000 0.839 39 K HN 0.896 nan 8.250 nan 0.000 0.505 40 H N -3.295 115.745 119.070 -0.050 0.000 2.893 40 H HA 0.394 4.950 4.556 0.000 0.000 0.270 40 H C 0.149 175.459 175.328 -0.029 0.000 1.095 40 H CA -0.608 55.413 56.048 -0.045 0.000 1.186 40 H CB 0.385 30.109 29.762 -0.063 0.000 1.562 40 H HN -0.081 nan 8.280 nan 0.000 0.536 41 K N 0.374 120.669 120.400 -0.175 0.000 2.096 41 K HA 0.702 5.022 4.320 0.000 0.000 0.263 41 K C -0.051 176.522 176.600 -0.044 0.000 1.013 41 K CA -0.829 55.407 56.287 -0.085 0.000 1.218 41 K CB 0.490 32.904 32.500 -0.143 0.000 1.961 41 K HN 0.035 nan 8.250 nan 0.000 0.851 42 A N 2.406 125.206 122.820 -0.033 0.000 3.077 42 A HA -0.016 4.304 4.320 0.000 0.000 0.255 42 A C 0.772 178.403 177.584 0.078 0.000 1.728 42 A CA 0.165 52.196 52.037 -0.011 0.000 1.383 42 A CB -0.729 18.207 19.000 -0.107 0.000 1.097 42 A HN 0.597 nan 8.150 nan 0.000 0.634 43 E N 0.773 120.990 120.200 0.028 0.000 2.526 43 E HA -0.150 4.200 4.350 0.000 0.000 0.198 43 E C -0.324 176.313 176.600 0.062 0.000 1.091 43 E CA -0.340 56.061 56.400 0.003 0.000 0.880 43 E CB -0.298 29.352 29.700 -0.084 0.000 0.873 43 E HN 0.704 nan 8.360 nan 0.000 0.527 44 Y N 1.103 121.431 120.300 0.046 0.000 2.839 44 Y HA -0.156 4.394 4.550 0.000 0.000 0.381 44 Y C -0.031 175.847 175.900 -0.036 0.000 1.362 44 Y CA 1.556 59.690 58.100 0.056 0.000 1.750 44 Y CB -0.060 38.554 38.460 0.258 0.000 1.227 44 Y HN -0.013 nan 8.280 nan 0.000 0.504 45 T N 6.068 120.498 114.554 -0.206 0.000 5.011 45 T HA 0.042 4.392 4.350 0.000 0.000 0.146 45 T C -2.219 172.210 174.700 -0.451 0.000 0.520 45 T CA -0.289 61.627 62.100 -0.308 0.000 0.607 45 T CB -0.659 68.204 68.868 -0.008 0.000 0.856 45 T HN 0.424 nan 8.240 nan 0.000 0.335 46 P HA -0.041 nan 4.420 nan 0.000 0.229 46 P C 1.167 178.318 177.300 -0.249 0.000 1.150 46 P CA 0.937 63.813 63.100 -0.373 0.000 0.765 46 P CB -0.076 31.437 31.700 -0.313 0.000 0.783 47 H N -2.370 116.678 119.070 -0.036 0.000 2.431 47 H HA 0.168 4.724 4.556 0.000 0.000 0.295 47 H C 0.858 176.182 175.328 -0.007 0.000 1.038 47 H CA 0.531 56.570 56.048 -0.015 0.000 1.360 47 H CB -0.427 29.336 29.762 0.001 0.000 1.433 47 H HN -0.025 nan 8.280 nan 0.000 0.536 48 V N 2.936 122.882 119.914 0.054 0.000 2.960 48 V HA 0.128 4.248 4.120 0.000 0.000 0.315 48 V C -0.452 175.630 176.094 -0.020 0.000 1.087 48 V CA -1.165 61.154 62.300 0.032 0.000 0.982 48 V CB 2.489 34.343 31.823 0.052 0.000 1.039 48 V HN 0.275 nan 8.190 nan 0.000 0.437 49 D N 0.741 121.124 120.400 -0.029 0.000 2.277 49 D HA 0.200 4.840 4.640 0.000 0.000 0.249 49 D C 0.648 176.899 176.300 -0.081 0.000 1.134 49 D CA -0.233 53.726 54.000 -0.069 0.000 0.863 49 D CB 1.583 42.332 40.800 -0.086 0.000 1.143 49 D HN 0.674 nan 8.370 nan 0.000 0.458 50 T N -1.150 113.342 114.554 -0.103 0.000 3.132 50 T HA 0.362 4.712 4.350 0.000 0.000 0.274 50 T C 1.001 175.600 174.700 -0.168 0.000 1.011 50 T CA -0.470 61.566 62.100 -0.107 0.000 0.899 50 T CB 0.012 68.832 68.868 -0.080 0.000 1.089 50 T HN 0.465 nan 8.240 nan 0.000 0.543 51 G N 1.153 109.839 108.800 -0.191 0.000 2.527 51 G HA2 0.434 4.394 3.960 0.000 0.000 0.248 51 G HA3 0.434 4.394 3.960 0.000 0.000 0.248 51 G C -0.722 174.042 174.900 -0.228 0.000 1.231 51 G CA -0.526 44.459 45.100 -0.191 0.000 0.838 51 G HN 0.330 nan 8.290 nan 0.000 0.570 52 D N -0.171 120.165 120.400 -0.106 0.000 2.264 52 D HA 0.160 4.800 4.640 0.000 0.000 0.249 52 D C -0.423 175.687 176.300 -0.316 0.000 1.070 52 D CA 0.093 54.023 54.000 -0.116 0.000 0.912 52 D CB 1.037 41.991 40.800 0.256 0.000 1.193 52 D HN 0.318 nan 8.370 nan 0.000 0.427 53 Y N 1.043 121.036 120.300 -0.513 0.000 2.650 53 Y HA 0.174 4.724 4.550 0.000 0.000 0.342 53 Y C 0.631 176.205 175.900 -0.545 0.000 1.110 53 Y CA -0.294 57.299 58.100 -0.845 0.000 1.438 53 Y CB 0.069 37.278 38.460 -2.085 0.000 1.181 53 Y HN 0.234 nan 8.280 nan 0.000 0.526 54 I N 6.139 126.618 120.570 -0.152 0.000 2.608 54 I HA 0.633 4.803 4.170 0.000 0.000 0.295 54 I C -1.016 175.104 176.117 0.005 0.000 1.049 54 I CA -1.284 60.024 61.300 0.012 0.000 1.063 54 I CB 1.529 39.526 38.000 -0.005 0.000 1.248 54 I HN 0.489 nan 8.210 nan 0.000 0.424 55 I N 7.258 127.876 120.570 0.080 0.000 2.466 55 I HA 0.676 4.846 4.170 0.000 0.000 0.289 55 I C -0.233 175.939 176.117 0.091 0.000 1.026 55 I CA -0.863 60.497 61.300 0.100 0.000 1.078 55 I CB 1.598 39.718 38.000 0.200 0.000 1.249 55 I HN 0.590 nan 8.210 nan 0.000 0.429 56 V N 4.476 124.438 119.914 0.080 0.000 3.751 56 V HA 0.389 4.509 4.120 0.000 0.000 0.279 56 V C 0.179 176.347 176.094 0.124 0.000 1.010 56 V CA 0.166 62.511 62.300 0.074 0.000 1.015 56 V CB 1.075 32.930 31.823 0.054 0.000 1.240 56 V HN 0.906 nan 8.190 nan 0.000 0.438 57 L N -1.218 120.069 121.223 0.106 0.000 2.884 57 L HA 0.467 4.807 4.340 0.000 0.000 0.155 57 L C 0.957 177.892 176.870 0.109 0.000 1.296 57 L CA 0.541 55.455 54.840 0.123 0.000 0.946 57 L CB -0.971 41.135 42.059 0.077 0.000 1.862 57 L HN 0.714 nan 8.230 nan 0.000 0.529 58 N N 1.285 120.030 118.700 0.076 0.000 3.115 58 N HA 0.292 5.032 4.740 0.000 0.000 0.305 58 N C 1.180 176.727 175.510 0.062 0.000 1.305 58 N CA 0.675 53.764 53.050 0.065 0.000 1.154 58 N CB 0.241 38.758 38.487 0.051 0.000 1.454 58 N HN 0.448 nan 8.380 nan 0.000 0.551 59 A N 1.180 124.040 122.820 0.068 0.000 1.884 59 A HA -0.268 4.052 4.320 0.000 0.000 0.219 59 A C 1.898 179.501 177.584 0.032 0.000 1.197 59 A CA 1.983 54.051 52.037 0.051 0.000 0.637 59 A CB -0.446 18.579 19.000 0.042 0.000 0.827 59 A HN 0.553 nan 8.150 nan 0.000 0.450 60 D N 0.118 120.530 120.400 0.020 0.000 2.203 60 D HA -0.207 4.433 4.640 0.000 0.000 0.199 60 D C 1.068 177.378 176.300 0.018 0.000 0.997 60 D CA 1.755 55.753 54.000 -0.004 0.000 0.863 60 D CB -0.468 40.333 40.800 0.003 0.000 0.928 60 D HN 0.564 nan 8.370 nan 0.000 0.458 61 K N 0.334 120.760 120.400 0.043 0.000 2.576 61 K HA 0.265 4.585 4.320 0.000 0.000 0.209 61 K C -0.161 176.487 176.600 0.080 0.000 1.049 61 K CA -0.352 55.969 56.287 0.057 0.000 1.140 61 K CB 1.585 34.112 32.500 0.045 0.000 0.871 61 K HN -0.012 nan 8.250 nan 0.000 0.479 62 V N 1.292 121.271 119.914 0.108 0.000 2.583 62 V HA 0.459 4.579 4.120 0.000 0.000 0.287 62 V C -0.502 175.700 176.094 0.180 0.000 1.051 62 V CA -0.513 61.866 62.300 0.131 0.000 1.010 62 V CB 1.007 32.916 31.823 0.142 0.000 0.988 62 V HN 0.338 nan 8.190 nan 0.000 0.478 63 A N 5.447 128.331 122.820 0.106 0.000 2.274 63 A HA 0.543 4.863 4.320 0.000 0.000 0.309 63 A C 0.676 178.254 177.584 -0.011 0.000 1.226 63 A CA 0.168 52.241 52.037 0.061 0.000 0.853 63 A CB 1.556 20.574 19.000 0.029 0.000 1.146 63 A HN 1.200 nan 8.150 nan 0.000 0.518 64 V N 2.693 122.524 119.914 -0.138 0.000 2.446 64 V HA 0.045 4.165 4.120 0.000 0.000 0.244 64 V C 0.745 176.728 176.094 -0.185 0.000 1.039 64 V CA 2.220 64.332 62.300 -0.313 0.000 1.045 64 V CB -0.731 30.607 31.823 -0.808 0.000 0.681 64 V HN 1.286 nan 8.190 nan 0.000 0.459 65 T N 0.812 115.284 114.554 -0.136 0.000 3.316 65 T HA 0.120 4.470 4.350 0.000 0.000 0.428 65 T C -0.016 174.636 174.700 -0.081 0.000 0.768 65 T CA 0.733 62.784 62.100 -0.082 0.000 2.252 65 T CB -1.952 66.883 68.868 -0.054 0.000 1.703 65 T HN 1.554 nan 8.240 nan 0.000 0.702 66 G N 0.982 109.735 108.800 -0.078 0.000 2.341 66 G HA2 0.394 4.354 3.960 0.000 0.000 0.293 66 G HA3 0.394 4.354 3.960 0.000 0.000 0.293 66 G C -0.185 174.678 174.900 -0.062 0.000 1.298 66 G CA -0.363 44.699 45.100 -0.065 0.000 0.868 66 G HN 0.256 nan 8.290 nan 0.000 0.540 67 N N 0.162 118.835 118.700 -0.045 0.000 2.485 67 N HA -0.009 4.731 4.740 0.000 0.000 0.199 67 N C 1.606 177.094 175.510 -0.037 0.000 1.236 67 N CA 0.797 53.828 53.050 -0.031 0.000 0.852 67 N CB -0.084 38.393 38.487 -0.018 0.000 1.018 67 N HN 0.649 nan 8.380 nan 0.000 0.457 68 K N -1.151 119.205 120.400 -0.073 0.000 2.358 68 K HA 0.154 4.474 4.320 0.000 0.000 0.197 68 K C 1.545 178.063 176.600 -0.137 0.000 1.025 68 K CA -0.318 55.915 56.287 -0.091 0.000 1.104 68 K CB 0.378 32.803 32.500 -0.124 0.000 0.855 68 K HN -0.182 nan 8.250 nan 0.000 0.531 69 R N 2.113 122.542 120.500 -0.119 0.000 2.200 69 R HA -0.096 4.244 4.340 0.000 0.000 0.234 69 R C 0.990 177.363 176.300 0.122 0.000 1.127 69 R CA 2.116 58.180 56.100 -0.060 0.000 0.989 69 R CB -0.339 29.968 30.300 0.011 0.000 0.869 69 R HN 0.430 nan 8.270 nan 0.000 0.459 70 T N -4.844 109.755 114.554 0.074 0.000 3.275 70 T HA 0.269 4.619 4.350 0.000 0.000 0.298 70 T C -0.257 174.489 174.700 0.076 0.000 0.988 70 T CA -0.533 61.626 62.100 0.098 0.000 0.936 70 T CB 0.415 69.324 68.868 0.067 0.000 1.159 70 T HN -0.047 nan 8.240 nan 0.000 0.519 71 D N 0.609 121.045 120.400 0.059 0.000 2.712 71 D HA 0.271 4.911 4.640 0.000 0.000 0.300 71 D C 0.492 176.808 176.300 0.027 0.000 1.521 71 D CA -0.344 53.679 54.000 0.039 0.000 0.790 71 D CB 0.699 41.509 40.800 0.016 0.000 1.155 71 D HN 0.145 nan 8.370 nan 0.000 0.456 72 K N 0.066 120.509 120.400 0.071 0.000 2.679 72 K HA 0.316 4.636 4.320 0.000 0.000 0.280 72 K C 1.464 178.042 176.600 -0.037 0.000 1.040 72 K CA -0.131 56.175 56.287 0.031 0.000 1.002 72 K CB 0.565 33.177 32.500 0.186 0.000 1.276 72 K HN -0.055 nan 8.250 nan 0.000 0.492 73 V N -3.828 115.974 119.914 -0.186 0.000 3.668 73 V HA 0.191 4.311 4.120 0.000 0.000 0.199 73 V C -0.222 175.596 176.094 -0.459 0.000 1.241 73 V CA -0.252 61.773 62.300 -0.458 0.000 1.308 73 V CB -0.962 30.550 31.823 -0.519 0.000 1.411 73 V HN 0.670 nan 8.190 nan 0.000 0.535 74 Y N 0.682 120.789 120.300 -0.321 0.000 2.942 74 Y HA -0.180 4.370 4.550 0.000 0.000 0.149 74 Y C -0.643 175.166 175.900 -0.152 0.000 1.751 74 Y CA 0.270 58.284 58.100 -0.143 0.000 0.938 74 Y CB -2.173 36.260 38.460 -0.046 0.000 1.525 74 Y HN 0.506 nan 8.280 nan 0.000 0.350 75 Y N 2.346 122.770 120.300 0.208 0.000 2.360 75 Y HA 0.578 5.128 4.550 0.000 0.000 0.337 75 Y C 0.764 176.805 175.900 0.234 0.000 1.039 75 Y CA -1.005 57.194 58.100 0.166 0.000 1.109 75 Y CB 1.109 39.622 38.460 0.087 0.000 1.201 75 Y HN 0.403 nan 8.280 nan 0.000 0.458 76 H N -0.079 119.150 119.070 0.266 0.000 2.946 76 H HA 0.454 5.010 4.556 0.000 0.000 0.365 76 H C -1.891 173.545 175.328 0.180 0.000 1.197 76 H CA -1.029 55.133 56.048 0.192 0.000 1.131 76 H CB 2.001 31.846 29.762 0.137 0.000 1.849 76 H HN 0.862 nan 8.280 nan 0.000 0.555 77 H N 1.846 120.997 119.070 0.135 0.000 2.866 77 H HA 0.151 4.707 4.556 0.000 0.000 0.287 77 H C 1.092 176.485 175.328 0.109 0.000 1.106 77 H CA 0.307 56.390 56.048 0.059 0.000 1.396 77 H CB 1.089 30.876 29.762 0.042 0.000 1.469 77 H HN 0.889 nan 8.280 nan 0.000 0.500 78 T N 1.313 115.902 114.554 0.058 0.000 2.653 78 T HA -0.185 4.165 4.350 0.000 0.000 0.267 78 T C 1.576 176.447 174.700 0.284 0.000 1.037 78 T CA 1.682 63.898 62.100 0.194 0.000 1.159 78 T CB -0.386 68.576 68.868 0.156 0.000 0.859 78 T HN 1.005 nan 8.240 nan 0.000 0.449 79 G N 0.218 109.243 108.800 0.376 0.000 2.161 79 G HA2 0.063 4.023 3.960 0.000 0.000 0.140 79 G HA3 0.063 4.023 3.960 0.000 0.000 0.140 79 G C -0.244 174.626 174.900 -0.049 0.000 1.040 79 G CA -0.033 45.206 45.100 0.232 0.000 0.735 79 G HN 0.907 nan 8.290 nan 0.000 0.496 80 H N -1.128 118.033 119.070 0.152 0.000 2.949 80 H HA 0.733 5.289 4.556 0.000 0.000 0.310 80 H C 1.943 177.335 175.328 0.106 0.000 1.405 80 H CA -0.363 55.740 56.048 0.092 0.000 1.253 80 H CB 0.432 30.208 29.762 0.024 0.000 1.932 80 H HN 0.062 nan 8.280 nan 0.000 0.602 81 I N -0.102 120.591 120.570 0.205 0.000 4.866 81 I HA -0.431 3.739 4.170 0.000 0.000 0.047 81 I C 2.361 178.515 176.117 0.062 0.000 0.638 81 I CA 1.942 63.308 61.300 0.111 0.000 0.378 81 I CB -1.258 36.784 38.000 0.070 0.000 0.404 81 I HN 0.799 nan 8.210 nan 0.000 0.178 82 G N -0.524 108.271 108.800 -0.008 0.000 2.491 82 G HA2 -0.008 3.952 3.960 0.000 0.000 0.218 82 G HA3 -0.008 3.952 3.960 0.000 0.000 0.218 82 G C 1.425 176.206 174.900 -0.198 0.000 1.180 82 G CA 2.393 47.453 45.100 -0.066 0.000 0.774 82 G HN 1.325 nan 8.290 nan 0.000 0.562 83 G N 0.332 108.918 108.800 -0.358 0.000 4.728 83 G HA2 -0.404 3.556 3.960 0.000 0.000 0.233 83 G HA3 -0.404 3.556 3.960 0.000 0.000 0.233 83 G C 0.755 175.259 174.900 -0.659 0.000 1.486 83 G CA 0.796 45.322 45.100 -0.956 0.000 1.349 83 G HN 1.153 nan 8.290 nan 0.000 0.779 84 I N 3.154 123.493 120.570 -0.385 0.000 2.792 84 I HA 0.347 4.517 4.170 0.000 0.000 0.284 84 I C 0.494 176.517 176.117 -0.158 0.000 1.166 84 I CA 0.259 61.468 61.300 -0.152 0.000 1.375 84 I CB -0.266 37.697 38.000 -0.061 0.000 1.421 84 I HN 0.335 nan 8.210 nan 0.000 0.544 85 K N 6.182 126.434 120.400 -0.247 0.000 2.207 85 K HA 0.460 4.780 4.320 0.000 0.000 0.255 85 K C -0.519 176.043 176.600 -0.063 0.000 0.941 85 K CA -0.714 55.421 56.287 -0.254 0.000 0.825 85 K CB 1.724 33.908 32.500 -0.527 0.000 1.119 85 K HN 0.622 nan 8.250 nan 0.000 0.430 86 Q N 0.484 120.315 119.800 0.052 0.000 2.333 86 Q HA 0.796 5.136 4.340 0.000 0.000 0.266 86 Q C -1.698 174.351 176.000 0.081 0.000 1.053 86 Q CA -0.874 55.002 55.803 0.122 0.000 0.890 86 Q CB 1.978 30.809 28.738 0.155 0.000 1.337 86 Q HN 0.687 nan 8.270 nan 0.000 0.474 87 A N 1.197 124.048 122.820 0.051 0.000 1.818 87 A HA 0.220 4.540 4.320 0.000 0.000 0.267 87 A C -0.777 176.845 177.584 0.063 0.000 0.972 87 A CA -0.453 51.616 52.037 0.053 0.000 0.890 87 A CB 0.248 19.288 19.000 0.067 0.000 0.973 87 A HN 0.495 nan 8.150 nan 0.000 0.332 88 T N 1.205 115.796 114.554 0.062 0.000 2.899 88 T HA 0.434 4.784 4.350 0.000 0.000 0.295 88 T C 1.273 176.060 174.700 0.144 0.000 1.033 88 T CA 0.451 62.627 62.100 0.126 0.000 1.084 88 T CB 0.009 68.939 68.868 0.103 0.000 0.979 88 T HN 1.096 nan 8.240 nan 0.000 0.532 89 F N 2.766 122.789 119.950 0.122 0.000 2.048 89 F HA -0.210 4.317 4.527 0.000 0.000 0.296 89 F C 2.467 178.262 175.800 -0.009 0.000 1.109 89 F CA 2.723 60.761 58.000 0.063 0.000 1.214 89 F CB -0.274 38.815 39.000 0.149 0.000 0.963 89 F HN 0.911 nan 8.300 nan 0.000 0.491 90 E N -0.092 120.258 120.200 0.251 0.000 2.147 90 E HA -0.305 4.045 4.350 0.000 0.000 0.199 90 E C 1.935 178.518 176.600 -0.028 0.000 1.005 90 E CA 2.012 58.485 56.400 0.121 0.000 0.810 90 E CB -0.306 29.471 29.700 0.129 0.000 0.736 90 E HN 0.698 nan 8.360 nan 0.000 0.460 91 E N -0.676 119.501 120.200 -0.038 0.000 2.250 91 E HA -0.046 4.304 4.350 0.000 0.000 0.192 91 E C 2.116 178.629 176.600 -0.144 0.000 0.986 91 E CA 0.302 56.663 56.400 -0.066 0.000 0.849 91 E CB 0.057 29.741 29.700 -0.027 0.000 0.797 91 E HN 0.312 nan 8.360 nan 0.000 0.482 92 M N 0.259 119.713 119.600 -0.242 0.000 2.213 92 M HA -0.130 4.350 4.480 0.000 0.000 0.263 92 M C 1.928 178.007 176.300 -0.368 0.000 1.062 92 M CA 1.114 56.191 55.300 -0.372 0.000 1.105 92 M CB -0.319 31.895 32.600 -0.644 0.000 1.385 92 M HN 0.150 nan 8.290 nan 0.000 0.417 93 I N 0.071 120.411 120.570 -0.382 0.000 2.617 93 I HA -0.063 4.107 4.170 0.000 0.000 0.256 93 I C 1.486 177.507 176.117 -0.160 0.000 1.167 93 I CA 0.450 61.580 61.300 -0.284 0.000 1.469 93 I CB -0.439 37.404 38.000 -0.262 0.000 1.098 93 I HN 0.063 nan 8.210 nan 0.000 0.436 94 A N 2.101 124.841 122.820 -0.132 0.000 3.077 94 A HA 0.528 4.848 4.320 0.000 0.000 0.255 94 A C -0.016 177.523 177.584 -0.075 0.000 1.728 94 A CA -0.134 51.855 52.037 -0.080 0.000 1.383 94 A CB -1.150 17.816 19.000 -0.056 0.000 1.097 94 A HN 0.464 nan 8.150 nan 0.000 0.634 95 R N -1.767 118.684 120.500 -0.083 0.000 7.812 95 R HA -0.024 4.316 4.340 0.000 0.000 0.239 95 R C -0.618 175.624 176.300 -0.096 0.000 0.853 95 R CA -0.426 55.630 56.100 -0.074 0.000 1.884 95 R CB -0.919 29.342 30.300 -0.065 0.000 1.172 95 R HN 0.260 nan 8.270 nan 0.000 0.934 96 R N 2.483 122.937 120.500 -0.076 0.000 2.247 96 R HA -0.141 4.199 4.340 0.000 0.000 0.214 96 R C -1.237 174.994 176.300 -0.115 0.000 0.709 96 R CA 0.782 56.834 56.100 -0.081 0.000 0.482 96 R CB -0.249 30.005 30.300 -0.077 0.000 1.360 96 R HN 0.660 nan 8.270 nan 0.000 0.542 97 P HA -0.145 nan 4.420 nan 0.000 0.226 97 P C 0.455 177.691 177.300 -0.107 0.000 1.153 97 P CA 0.848 63.855 63.100 -0.155 0.000 0.777 97 P CB 0.147 31.773 31.700 -0.123 0.000 0.794 98 E N 0.505 120.668 120.200 -0.061 0.000 2.301 98 E HA -0.203 4.147 4.350 0.000 0.000 0.202 98 E C 1.811 178.396 176.600 -0.024 0.000 1.017 98 E CA 1.020 57.403 56.400 -0.029 0.000 0.831 98 E CB -0.463 29.218 29.700 -0.031 0.000 0.742 98 E HN 0.427 nan 8.360 nan 0.000 0.491 99 R N 0.034 120.496 120.500 -0.064 0.000 2.290 99 R HA 0.069 4.409 4.340 0.000 0.000 0.197 99 R C 2.257 178.535 176.300 -0.037 0.000 0.913 99 R CA -0.029 56.045 56.100 -0.045 0.000 1.040 99 R CB 0.406 30.657 30.300 -0.081 0.000 0.992 99 R HN -0.040 nan 8.270 nan 0.000 0.500 100 V N 1.074 120.935 119.914 -0.088 0.000 2.453 100 V HA -0.196 3.924 4.120 0.000 0.000 0.247 100 V C 2.029 178.199 176.094 0.128 0.000 1.048 100 V CA 1.380 63.678 62.300 -0.004 0.000 1.049 100 V CB -0.207 31.582 31.823 -0.056 0.000 0.672 100 V HN 0.287 nan 8.190 nan 0.000 0.457 101 I N 0.172 120.790 120.570 0.080 0.000 2.761 101 I HA -0.124 4.046 4.170 0.000 0.000 0.261 101 I C 2.421 178.579 176.117 0.069 0.000 1.198 101 I CA 1.333 62.679 61.300 0.076 0.000 1.482 101 I CB -0.708 37.320 38.000 0.047 0.000 1.100 101 I HN 0.534 nan 8.210 nan 0.000 0.445 102 E N 2.224 122.482 120.200 0.097 0.000 2.033 102 E HA -0.200 4.150 4.350 0.000 0.000 0.189 102 E C 2.264 179.026 176.600 0.270 0.000 0.979 102 E CA 1.267 57.774 56.400 0.178 0.000 0.802 102 E CB -0.055 29.757 29.700 0.186 0.000 0.763 102 E HN 0.486 nan 8.360 nan 0.000 0.449 103 I N -0.938 119.761 120.570 0.215 0.000 2.761 103 I HA 0.174 4.344 4.170 0.000 0.000 0.261 103 I C 2.154 178.396 176.117 0.209 0.000 1.198 103 I CA 1.182 62.616 61.300 0.223 0.000 1.482 103 I CB 0.033 38.160 38.000 0.212 0.000 1.100 103 I HN 0.076 nan 8.210 nan 0.000 0.445 104 A N 0.609 123.546 122.820 0.195 0.000 2.066 104 A HA -0.002 4.318 4.320 0.000 0.000 0.218 104 A C 2.369 180.011 177.584 0.097 0.000 1.157 104 A CA 1.576 53.702 52.037 0.149 0.000 0.670 104 A CB -0.837 18.258 19.000 0.159 0.000 0.804 104 A HN 0.398 nan 8.150 nan 0.000 0.453 105 V N -0.892 119.073 119.914 0.086 0.000 3.471 105 V HA 0.051 4.171 4.120 0.000 0.000 0.258 105 V C 2.101 178.244 176.094 0.081 0.000 1.192 105 V CA 1.874 64.186 62.300 0.019 0.000 1.116 105 V CB -0.005 31.755 31.823 -0.105 0.000 0.792 105 V HN 0.506 nan 8.190 nan 0.000 0.459 106 K N 1.274 121.818 120.400 0.240 0.000 2.103 106 K HA 0.071 4.391 4.320 0.000 0.000 0.204 106 K C 1.934 178.631 176.600 0.161 0.000 1.052 106 K CA 1.884 58.368 56.287 0.328 0.000 0.945 106 K CB -0.993 31.723 32.500 0.360 0.000 0.722 106 K HN 0.429 nan 8.250 nan 0.000 0.443 107 G N 0.049 108.920 108.800 0.117 0.000 2.509 107 G HA2 -0.143 3.817 3.960 0.000 0.000 0.218 107 G HA3 -0.143 3.817 3.960 0.000 0.000 0.218 107 G C 1.288 176.219 174.900 0.051 0.000 1.124 107 G CA 0.735 45.879 45.100 0.073 0.000 0.776 107 G HN 0.238 nan 8.290 nan 0.000 0.547 108 M N -0.272 119.357 119.600 0.049 0.000 2.534 108 M HA 0.327 4.807 4.480 0.000 0.000 0.263 108 M C 0.741 177.053 176.300 0.019 0.000 1.152 108 M CA 0.258 55.571 55.300 0.023 0.000 1.145 108 M CB -0.070 32.534 32.600 0.007 0.000 1.333 108 M HN 0.000 nan 8.290 nan 0.000 0.477 109 L N 2.726 123.973 121.223 0.040 0.000 2.395 109 L HA 0.218 4.558 4.340 0.000 0.000 0.269 109 L C -1.732 175.166 176.870 0.046 0.000 1.133 109 L CA -1.501 53.364 54.840 0.041 0.000 0.812 109 L CB 0.336 42.445 42.059 0.084 0.000 1.125 109 L HN -0.032 nan 8.230 nan 0.000 0.452 110 P HA 0.291 nan 4.420 nan 0.000 0.328 110 P C -0.787 176.528 177.300 0.025 0.000 1.305 110 P CA -0.382 62.729 63.100 0.019 0.000 0.745 110 P CB 0.817 32.518 31.700 0.002 0.000 1.462 111 K N -2.471 117.938 120.400 0.016 0.000 1.850 111 K HA -0.202 4.118 4.320 0.000 0.000 0.415 111 K C 1.024 177.634 176.600 0.017 0.000 1.767 111 K CA 1.436 57.732 56.287 0.015 0.000 0.759 111 K CB -2.384 30.126 32.500 0.016 0.000 1.141 111 K HN 0.794 nan 8.250 nan 0.000 0.757 112 G N -0.648 108.161 108.800 0.015 0.000 2.625 112 G HA2 0.193 4.153 3.960 0.000 0.000 0.215 112 G HA3 0.193 4.153 3.960 0.000 0.000 0.215 112 G C -1.610 173.296 174.900 0.010 0.000 1.465 112 G CA 0.470 45.577 45.100 0.011 0.000 0.567 112 G HN 0.423 nan 8.290 nan 0.000 1.088 113 P HA 0.212 nan 4.420 nan 0.000 0.214 113 P C 1.928 179.241 177.300 0.021 0.000 1.152 113 P CA 0.240 63.348 63.100 0.014 0.000 0.874 113 P CB 0.164 31.872 31.700 0.013 0.000 0.782 114 L N 0.137 121.373 121.223 0.022 0.000 2.109 114 L HA 0.139 4.479 4.340 0.000 0.000 0.207 114 L C 2.174 179.061 176.870 0.028 0.000 1.086 114 L CA 2.224 57.078 54.840 0.024 0.000 0.760 114 L CB -1.542 40.530 42.059 0.022 0.000 0.910 114 L HN -0.028 nan 8.230 nan 0.000 0.437 115 G N -0.560 108.258 108.800 0.031 0.000 2.469 115 G HA2 -0.375 3.585 3.960 0.000 0.000 0.219 115 G HA3 -0.375 3.585 3.960 0.000 0.000 0.219 115 G C 1.743 176.693 174.900 0.085 0.000 1.150 115 G CA 0.932 46.061 45.100 0.048 0.000 0.763 115 G HN 0.347 nan 8.290 nan 0.000 0.561 116 R N 0.940 121.477 120.500 0.062 0.000 2.236 116 R HA 0.292 4.632 4.340 0.000 0.000 0.208 116 R C 2.574 178.929 176.300 0.092 0.000 1.036 116 R CA 1.161 57.300 56.100 0.065 0.000 1.001 116 R CB -0.623 29.675 30.300 -0.003 0.000 0.896 116 R HN 0.251 nan 8.270 nan 0.000 0.464 117 A N -0.238 122.623 122.820 0.068 0.000 2.014 117 A HA -0.038 4.282 4.320 0.000 0.000 0.218 117 A C 2.007 179.625 177.584 0.055 0.000 1.163 117 A CA 1.144 53.218 52.037 0.061 0.000 0.652 117 A CB -0.287 18.736 19.000 0.038 0.000 0.808 117 A HN 0.322 nan 8.150 nan 0.000 0.449 118 M N -2.324 117.306 119.600 0.049 0.000 2.193 118 M HA 0.020 4.500 4.480 0.000 0.000 0.265 118 M C 2.046 178.361 176.300 0.024 0.000 1.071 118 M CA 1.211 56.509 55.300 -0.004 0.000 1.140 118 M CB -0.385 32.204 32.600 -0.018 0.000 1.369 118 M HN 0.450 nan 8.290 nan 0.000 0.423 119 F N 1.679 121.608 119.950 -0.034 0.000 2.091 119 F HA -0.256 4.271 4.527 0.000 0.000 0.299 119 F C 2.303 178.097 175.800 -0.010 0.000 1.103 119 F CA 1.829 59.816 58.000 -0.020 0.000 1.228 119 F CB -0.339 38.657 39.000 -0.006 0.000 0.984 119 F HN -0.017 nan 8.300 nan 0.000 0.477 120 R N 0.170 120.859 120.500 0.315 0.000 2.267 120 R HA -0.214 4.126 4.340 0.000 0.000 0.259 120 R C 1.463 177.873 176.300 0.183 0.000 1.192 120 R CA 1.635 57.877 56.100 0.237 0.000 1.013 120 R CB -0.427 29.978 30.300 0.174 0.000 0.877 120 R HN 0.315 nan 8.270 nan 0.000 0.474 121 K N 0.367 120.806 120.400 0.066 0.000 2.504 121 K HA 0.061 4.381 4.320 0.000 0.000 0.199 121 K C -0.373 176.179 176.600 -0.079 0.000 1.028 121 K CA 0.063 56.342 56.287 -0.013 0.000 1.164 121 K CB 0.248 32.554 32.500 -0.323 0.000 0.877 121 K HN -0.005 nan 8.250 nan 0.000 0.508 122 L N 1.147 122.327 121.223 -0.072 0.000 2.372 122 L HA 0.339 4.679 4.340 0.000 0.000 0.274 122 L C -1.269 175.584 176.870 -0.027 0.000 0.988 122 L CA -0.587 54.175 54.840 -0.130 0.000 0.833 122 L CB 1.132 42.978 42.059 -0.356 0.000 1.236 122 L HN -0.252 nan 8.230 nan 0.000 0.410 123 K N 2.644 123.045 120.400 0.003 0.000 2.166 123 K HA 0.616 4.936 4.320 0.000 0.000 0.245 123 K C 0.083 176.722 176.600 0.065 0.000 0.967 123 K CA -0.266 56.045 56.287 0.040 0.000 0.863 123 K CB 2.123 34.674 32.500 0.084 0.000 1.107 123 K HN 0.348 nan 8.250 nan 0.000 0.436 124 V N 0.969 120.887 119.914 0.007 0.000 3.134 124 V HA 0.257 4.377 4.120 0.000 0.000 0.222 124 V C -0.448 175.760 176.094 0.191 0.000 1.247 124 V CA 0.548 62.888 62.300 0.066 0.000 1.281 124 V CB -0.308 31.530 31.823 0.024 0.000 1.169 124 V HN 0.800 nan 8.190 nan 0.000 0.512 125 Y N 0.336 120.697 120.300 0.101 0.000 2.922 125 Y HA -0.004 4.546 4.550 0.000 0.000 0.464 125 Y C 0.140 176.074 175.900 0.057 0.000 1.226 125 Y CA 0.850 59.003 58.100 0.088 0.000 2.409 125 Y CB -1.638 36.895 38.460 0.120 0.000 1.270 125 Y HN 0.917 nan 8.280 nan 0.000 0.632 126 A N 0.436 123.415 122.820 0.265 0.000 3.044 126 A HA 0.595 4.915 4.320 0.000 0.000 0.289 126 A C 0.072 177.718 177.584 0.103 0.000 1.236 126 A CA 0.557 52.675 52.037 0.136 0.000 0.871 126 A CB 0.277 19.328 19.000 0.086 0.000 1.424 126 A HN 2.448 nan 8.150 nan 0.000 0.564 127 G N 1.854 110.711 108.800 0.094 0.000 2.698 127 G HA2 0.046 4.006 3.960 0.000 0.000 0.360 127 G HA3 0.046 4.006 3.960 0.000 0.000 0.360 127 G C -0.032 174.896 174.900 0.045 0.000 1.005 127 G CA -0.248 44.888 45.100 0.060 0.000 1.293 127 G HN 1.340 nan 8.290 nan 0.000 0.590 128 N N -0.479 118.247 118.700 0.045 0.000 2.727 128 N HA -0.179 4.561 4.740 0.000 0.000 0.249 128 N C -0.031 175.485 175.510 0.010 0.000 1.048 128 N CA 2.230 55.300 53.050 0.033 0.000 0.714 128 N CB -0.473 38.030 38.487 0.026 0.000 0.959 128 N HN 1.176 nan 8.380 nan 0.000 0.544 129 E N 0.190 120.375 120.200 -0.025 0.000 2.307 129 E HA 0.411 4.761 4.350 0.000 0.000 0.280 129 E C -0.442 175.914 176.600 -0.406 0.000 0.900 129 E CA -0.826 55.494 56.400 -0.134 0.000 0.790 129 E CB 1.107 30.745 29.700 -0.104 0.000 1.261 129 E HN 0.357 nan 8.360 nan 0.000 0.405 130 H N 1.651 120.402 119.070 -0.531 0.000 2.865 130 H HA 0.459 5.015 4.556 0.000 0.000 0.362 130 H C -0.995 174.067 175.328 -0.444 0.000 1.114 130 H CA -1.002 54.551 56.048 -0.825 0.000 1.208 130 H CB 1.272 30.810 29.762 -0.374 0.000 1.727 130 H HN 0.327 nan 8.280 nan 0.000 0.534 131 N N 1.582 120.000 118.700 -0.470 0.000 2.314 131 N HA -0.013 4.727 4.740 0.000 0.000 0.200 131 N C -0.142 175.129 175.510 -0.399 0.000 1.135 131 N CA 0.047 52.874 53.050 -0.372 0.000 0.835 131 N CB 0.071 38.424 38.487 -0.223 0.000 0.989 131 N HN 0.594 nan 8.380 nan 0.000 0.478 132 H N -0.309 118.811 119.070 0.084 0.000 2.539 132 H HA 0.368 4.924 4.556 0.000 0.000 0.293 132 H C 0.843 176.208 175.328 0.062 0.000 1.156 132 H CA -0.298 55.807 56.048 0.095 0.000 1.012 132 H CB 0.315 30.218 29.762 0.236 0.000 1.600 132 H HN 0.134 nan 8.280 nan 0.000 0.538 133 A N 0.725 123.488 122.820 -0.095 0.000 2.119 133 A HA 0.153 4.473 4.320 0.000 0.000 0.216 133 A C 2.307 179.844 177.584 -0.078 0.000 1.152 133 A CA 0.883 52.880 52.037 -0.068 0.000 0.708 133 A CB -0.009 18.825 19.000 -0.278 0.000 0.805 133 A HN 0.430 nan 8.150 nan 0.000 0.460 134 A N -1.167 121.574 122.820 -0.131 0.000 2.235 134 A HA 0.085 4.405 4.320 0.000 0.000 0.208 134 A C 1.596 179.042 177.584 -0.229 0.000 1.172 134 A CA 0.931 52.877 52.037 -0.151 0.000 0.786 134 A CB -0.140 18.777 19.000 -0.139 0.000 0.804 134 A HN 0.391 nan 8.150 nan 0.000 0.479 135 Q N -0.216 119.380 119.800 -0.339 0.000 2.220 135 Q HA 0.131 4.471 4.340 0.000 0.000 0.205 135 Q C -0.320 175.435 176.000 -0.407 0.000 0.865 135 Q CA 0.069 55.493 55.803 -0.631 0.000 0.960 135 Q CB 0.201 28.067 28.738 -1.454 0.000 1.097 135 Q HN 0.522 nan 8.270 nan 0.000 0.493 136 Q N 0.115 119.806 119.800 -0.182 0.000 2.452 136 Q HA -0.167 4.173 4.340 0.000 0.000 0.318 136 Q C -2.142 173.840 176.000 -0.031 0.000 1.386 136 Q CA 0.593 56.348 55.803 -0.080 0.000 0.872 136 Q CB -1.805 26.887 28.738 -0.077 0.000 1.151 136 Q HN 0.375 nan 8.270 nan 0.000 0.417 137 P HA 0.073 nan 4.420 nan 0.000 0.271 137 P C -0.272 177.031 177.300 0.006 0.000 1.218 137 P CA 0.158 63.293 63.100 0.058 0.000 0.780 137 P CB 0.808 32.546 31.700 0.064 0.000 0.901 138 Q N 1.609 121.380 119.800 -0.048 0.000 2.333 138 Q HA 0.350 4.690 4.340 0.000 0.000 0.268 138 Q C -0.205 175.858 176.000 0.106 0.000 1.007 138 Q CA -0.976 54.826 55.803 -0.001 0.000 0.810 138 Q CB 1.537 30.247 28.738 -0.045 0.000 1.264 138 Q HN 0.355 nan 8.270 nan 0.000 0.452 139 V N 2.226 122.195 119.914 0.091 0.000 2.928 139 V HA 0.119 4.239 4.120 0.000 0.000 0.307 139 V C -0.122 176.056 176.094 0.140 0.000 1.105 139 V CA -0.140 62.220 62.300 0.100 0.000 1.223 139 V CB 0.377 32.236 31.823 0.060 0.000 0.930 139 V HN 0.688 nan 8.190 nan 0.000 0.499 140 L N 4.179 125.467 121.223 0.107 0.000 2.580 140 L HA 0.437 4.777 4.340 0.000 0.000 0.266 140 L C -1.058 175.811 176.870 -0.001 0.000 0.955 140 L CA -0.369 54.506 54.840 0.058 0.000 0.886 140 L CB 1.868 43.960 42.059 0.054 0.000 1.263 140 L HN 1.075 nan 8.230 nan 0.000 0.406 141 D N 5.926 126.316 120.400 -0.017 0.000 2.312 141 D HA 0.405 5.045 4.640 0.000 0.000 0.252 141 D C 0.702 176.973 176.300 -0.048 0.000 1.150 141 D CA -0.108 53.878 54.000 -0.022 0.000 0.870 141 D CB 1.764 42.555 40.800 -0.015 0.000 1.153 141 D HN 0.468 nan 8.370 nan 0.000 0.457 142 I N 0.000 120.546 120.570 -0.041 0.000 2.984 142 I HA 0.000 4.170 4.170 0.000 0.000 0.288 142 I CA 0.000 61.269 61.300 -0.051 0.000 1.566 142 I CB 0.000 37.971 38.000 -0.048 0.000 1.214 142 I HN 0.000 nan 8.210 nan 0.000 0.494