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 3gvc_1_B DATA FIRST_RESID 21 DATA SEQUENCE SMNHPDLAGK VAIVTGAGAG IGLAVARRLA DEGCHVLCAD IDGDAADAAA DATA SEQUENCE TKIGCGAAAC RVDVSDEQQI IAMVDACVAA FGGVDKLVAN AGVVHLASLI DATA SEQUENCE DTTVEDFDRV IAINLRGAWL CTKHAAPRMI ERGGGAIVNL SSLAGQVAVG DATA SEQUENCE GTGAYGMSKA GIIQLSRITA AELRSSGIRS NTLLPAFVDT PMQQTAMAMF DATA SEQUENCE DGALGXXGAR SMIARLQGRM AAPEEMAGIV VFLLSDDASM ITGTTQIADG DATA SEQUENCE GTIAALW 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.575 174.600 -0.042 0.000 1.055 21 S CA 0.000 58.188 58.200 -0.021 0.000 1.107 21 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 22 M N 3.538 123.102 119.600 -0.060 0.000 2.705 22 M HA 0.555 5.035 4.480 -0.000 0.000 0.311 22 M C -0.456 175.697 176.300 -0.246 0.000 1.214 22 M CA -0.850 54.367 55.300 -0.138 0.000 0.920 22 M CB 1.693 34.201 32.600 -0.153 0.000 1.687 22 M HN 0.727 nan 8.290 nan 0.000 0.481 23 N N -0.004 118.494 118.700 -0.338 0.000 2.404 23 N HA 0.546 5.286 4.740 -0.000 0.000 0.297 23 N C -1.486 173.685 175.510 -0.564 0.000 1.163 23 N CA -0.845 52.018 53.050 -0.312 0.000 0.864 23 N CB 0.892 39.295 38.487 -0.140 0.000 1.247 23 N HN 0.501 nan 8.380 nan 0.000 0.510 24 H N -0.513 118.566 119.070 0.015 0.000 3.172 24 H HA 0.236 4.792 4.556 0.000 0.000 0.322 24 H C -2.068 173.258 175.328 -0.003 0.000 1.003 24 H CA -1.180 54.876 56.048 0.014 0.000 1.466 24 H CB 2.168 31.942 29.762 0.019 0.000 1.673 24 H HN 0.561 nan 8.280 nan 0.000 0.512 25 P HA -0.080 nan 4.420 nan 0.000 0.231 25 P C 1.000 178.322 177.300 0.038 0.000 1.168 25 P CA 0.659 63.783 63.100 0.040 0.000 0.779 25 P CB 0.428 32.142 31.700 0.023 0.000 0.844 26 D N 0.351 120.783 120.400 0.054 0.000 2.350 26 D HA -0.108 4.532 4.640 -0.000 0.000 0.216 26 D C 1.555 177.859 176.300 0.006 0.000 0.968 26 D CA 0.609 54.624 54.000 0.025 0.000 0.894 26 D CB -0.431 40.380 40.800 0.017 0.000 0.909 26 D HN 0.261 nan 8.370 nan 0.000 0.520 27 L N 0.401 121.633 121.223 0.015 0.000 2.529 27 L HA 0.219 4.559 4.340 -0.000 0.000 0.223 27 L C 1.399 178.247 176.870 -0.037 0.000 1.113 27 L CA -0.245 54.587 54.840 -0.013 0.000 0.861 27 L CB -0.041 42.017 42.059 -0.003 0.000 1.012 27 L HN -0.059 nan 8.230 nan 0.000 0.461 28 A N 0.615 123.417 122.820 -0.030 0.000 2.545 28 A HA 0.376 4.696 4.320 -0.000 0.000 0.253 28 A C 1.433 178.987 177.584 -0.050 0.000 1.074 28 A CA 0.775 52.777 52.037 -0.059 0.000 0.760 28 A CB -0.412 18.567 19.000 -0.036 0.000 1.005 28 A HN 0.580 nan 8.150 nan 0.000 0.506 29 G N 1.842 110.584 108.800 -0.096 0.000 2.179 29 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.260 29 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.260 29 G C 0.328 175.277 174.900 0.082 0.000 0.977 29 G CA 0.505 45.625 45.100 0.032 0.000 0.641 29 G HN 0.729 nan 8.290 nan 0.000 0.533 30 K N 0.258 120.658 120.400 0.001 0.000 2.202 30 K HA 0.575 4.895 4.320 -0.000 0.000 0.264 30 K C 0.341 176.949 176.600 0.014 0.000 1.010 30 K CA -0.403 55.890 56.287 0.010 0.000 0.940 30 K CB 1.876 34.363 32.500 -0.022 0.000 0.983 30 K HN 0.143 nan 8.250 nan 0.000 0.475 31 V N 1.582 121.513 119.914 0.028 0.000 2.398 31 V HA 0.503 4.622 4.120 -0.000 0.000 0.286 31 V C -0.139 175.967 176.094 0.020 0.000 1.026 31 V CA -0.901 61.412 62.300 0.022 0.000 0.868 31 V CB 1.335 33.213 31.823 0.092 0.000 0.982 31 V HN 0.834 nan 8.190 nan 0.000 0.443 32 A N 5.922 128.745 122.820 0.006 0.000 2.355 32 A HA 0.894 5.214 4.320 -0.000 0.000 0.317 32 A C -0.836 176.782 177.584 0.057 0.000 1.094 32 A CA -0.598 51.450 52.037 0.018 0.000 0.764 32 A CB 1.038 20.032 19.000 -0.010 0.000 1.230 32 A HN 0.765 nan 8.150 nan 0.000 0.448 33 I N 2.337 122.939 120.570 0.054 0.000 2.339 33 I HA 0.380 4.550 4.170 -0.000 0.000 0.290 33 I C -0.774 175.366 176.117 0.039 0.000 0.994 33 I CA -0.722 60.614 61.300 0.060 0.000 1.191 33 I CB 1.780 39.811 38.000 0.052 0.000 1.343 33 I HN 0.288 nan 8.210 nan 0.000 0.458 34 V N 4.856 124.794 119.914 0.041 0.000 2.357 34 V HA 0.328 4.448 4.120 -0.000 0.000 0.284 34 V C 0.408 176.520 176.094 0.030 0.000 1.018 34 V CA -0.616 61.702 62.300 0.030 0.000 0.841 34 V CB 1.547 33.387 31.823 0.028 0.000 0.991 34 V HN 0.842 nan 8.190 nan 0.000 0.437 35 T N 0.900 115.469 114.554 0.024 0.000 2.909 35 T HA 0.587 4.937 4.350 -0.000 0.000 0.286 35 T C 0.974 175.689 174.700 0.024 0.000 1.002 35 T CA 0.333 62.447 62.100 0.022 0.000 1.074 35 T CB 1.439 70.317 68.868 0.018 0.000 0.984 35 T HN 1.918 nan 8.240 nan 0.000 0.495 36 G N 1.051 109.865 108.800 0.024 0.000 2.198 36 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.257 36 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.257 36 G C 0.736 175.652 174.900 0.026 0.000 1.042 36 G CA -0.010 45.106 45.100 0.026 0.000 0.791 36 G HN 1.544 nan 8.290 nan 0.000 0.502 37 A N -0.439 122.396 122.820 0.026 0.000 2.238 37 A HA 0.551 4.871 4.320 -0.000 0.000 0.208 37 A C 2.356 179.955 177.584 0.025 0.000 1.177 37 A CA 1.654 53.707 52.037 0.027 0.000 0.804 37 A CB -0.183 18.835 19.000 0.030 0.000 0.823 37 A HN 1.458 nan 8.150 nan 0.000 0.482 38 G N -0.840 107.974 108.800 0.023 0.000 2.464 38 G HA2 0.381 4.341 3.960 -0.000 0.000 0.217 38 G HA3 0.381 4.341 3.960 -0.000 0.000 0.217 38 G C 0.535 175.447 174.900 0.020 0.000 1.138 38 G CA 1.013 46.126 45.100 0.021 0.000 0.793 38 G HN 0.980 nan 8.290 nan 0.000 0.539 39 A N -2.519 120.314 122.820 0.022 0.000 2.594 39 A HA 0.751 5.071 4.320 -0.000 0.000 0.291 39 A C 0.850 178.448 177.584 0.023 0.000 1.105 39 A CA 0.315 52.365 52.037 0.021 0.000 0.694 39 A CB 0.487 19.499 19.000 0.020 0.000 1.291 39 A HN 1.745 nan 8.150 nan 0.000 0.410 40 G N -0.015 108.798 108.800 0.023 0.000 2.622 40 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.307 40 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.307 40 G C 1.064 175.980 174.900 0.026 0.000 1.226 40 G CA 0.876 45.991 45.100 0.026 0.000 0.997 40 G HN 1.276 nan 8.290 nan 0.000 0.551 41 I N 1.846 122.433 120.570 0.029 0.000 2.226 41 I HA -0.056 4.114 4.170 -0.000 0.000 0.245 41 I C 3.061 179.194 176.117 0.027 0.000 1.100 41 I CA 1.857 63.174 61.300 0.029 0.000 1.374 41 I CB -0.684 37.334 38.000 0.031 0.000 1.057 41 I HN 0.600 nan 8.210 nan 0.000 0.413 42 G N 0.792 109.608 108.800 0.027 0.000 2.402 42 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.216 42 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.216 42 G C 1.616 176.531 174.900 0.024 0.000 1.162 42 G CA 0.346 45.461 45.100 0.025 0.000 0.777 42 G HN 0.230 nan 8.290 nan 0.000 0.539 43 L N 1.444 122.681 121.223 0.023 0.000 2.056 43 L HA 0.197 4.536 4.340 -0.000 0.000 0.207 43 L C 3.005 179.887 176.870 0.020 0.000 1.078 43 L CA 2.009 56.862 54.840 0.022 0.000 0.749 43 L CB -0.768 41.303 42.059 0.021 0.000 0.901 43 L HN 0.227 nan 8.230 nan 0.000 0.433 44 A N -1.322 121.511 122.820 0.021 0.000 1.933 44 A HA -0.133 4.186 4.320 -0.000 0.000 0.218 44 A C 2.287 179.884 177.584 0.022 0.000 1.175 44 A CA 1.882 53.932 52.037 0.021 0.000 0.628 44 A CB -1.003 18.011 19.000 0.023 0.000 0.814 44 A HN 0.294 nan 8.150 nan 0.000 0.444 45 V N -0.312 119.616 119.914 0.023 0.000 2.358 45 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 45 V C 3.043 179.147 176.094 0.016 0.000 1.047 45 V CA 1.835 64.148 62.300 0.021 0.000 1.035 45 V CB -1.048 30.788 31.823 0.021 0.000 0.658 45 V HN 0.615 nan 8.190 nan 0.000 0.452 46 A N 0.043 122.872 122.820 0.016 0.000 1.877 46 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 46 A C 2.342 179.929 177.584 0.006 0.000 1.186 46 A CA 1.880 53.925 52.037 0.013 0.000 0.620 46 A CB -0.463 18.550 19.000 0.021 0.000 0.822 46 A HN 0.510 nan 8.150 nan 0.000 0.443 47 R N -1.262 119.244 120.500 0.009 0.000 2.092 47 R HA -0.080 4.260 4.340 -0.000 0.000 0.231 47 R C 2.422 178.724 176.300 0.003 0.000 1.119 47 R CA 1.448 57.551 56.100 0.005 0.000 0.970 47 R CB -0.232 30.074 30.300 0.009 0.000 0.864 47 R HN 0.443 nan 8.270 nan 0.000 0.440 48 R N 1.230 121.736 120.500 0.010 0.000 2.075 48 R HA -0.034 4.305 4.340 -0.000 0.000 0.232 48 R C 1.899 178.205 176.300 0.010 0.000 1.126 48 R CA 1.425 57.534 56.100 0.016 0.000 0.963 48 R CB -0.627 29.691 30.300 0.030 0.000 0.858 48 R HN 0.186 nan 8.270 nan 0.000 0.435 49 L N -0.134 121.089 121.223 0.000 0.000 2.046 49 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 49 L C 2.484 179.326 176.870 -0.047 0.000 1.077 49 L CA 1.391 56.220 54.840 -0.018 0.000 0.747 49 L CB -0.665 41.379 42.059 -0.025 0.000 0.896 49 L HN 0.341 nan 8.230 nan 0.000 0.432 50 A N -0.121 122.670 122.820 -0.048 0.000 1.908 50 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 50 A C 1.859 179.404 177.584 -0.065 0.000 1.181 50 A CA 2.050 54.044 52.037 -0.072 0.000 0.627 50 A CB -0.548 18.423 19.000 -0.047 0.000 0.818 50 A HN 0.385 nan 8.150 nan 0.000 0.445 51 D N -0.083 120.296 120.400 -0.035 0.000 2.310 51 D HA -0.067 4.573 4.640 -0.000 0.000 0.212 51 D C 1.175 177.460 176.300 -0.025 0.000 0.965 51 D CA 0.692 54.676 54.000 -0.027 0.000 0.879 51 D CB -0.123 40.670 40.800 -0.011 0.000 0.921 51 D HN 0.455 nan 8.370 nan 0.000 0.510 52 E N -0.366 119.820 120.200 -0.023 0.000 2.479 52 E HA 0.165 4.515 4.350 -0.000 0.000 0.193 52 E C 1.367 177.938 176.600 -0.048 0.000 1.049 52 E CA 0.220 56.614 56.400 -0.011 0.000 0.870 52 E CB 0.595 30.313 29.700 0.030 0.000 0.944 52 E HN 0.295 nan 8.360 nan 0.000 0.492 53 G N 0.905 109.648 108.800 -0.095 0.000 2.159 53 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.227 53 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.227 53 G C 0.451 175.188 174.900 -0.271 0.000 0.986 53 G CA 0.016 45.021 45.100 -0.158 0.000 0.651 53 G HN 0.301 nan 8.290 nan 0.000 0.523 54 C N 1.131 120.289 119.300 -0.235 0.000 2.605 54 C HA 0.536 4.995 4.460 -0.000 0.000 0.404 54 C C 0.940 175.649 174.990 -0.467 0.000 1.284 54 C CA -0.409 58.438 59.018 -0.285 0.000 2.199 54 C CB -0.371 27.277 27.740 -0.154 0.000 2.647 54 C HN 0.522 nan 8.230 nan 0.000 0.604 55 H N 0.549 119.413 119.070 -0.343 0.000 2.690 55 H HA 0.456 5.011 4.556 -0.000 0.000 0.314 55 H C -0.229 174.768 175.328 -0.551 0.000 1.069 55 H CA -0.056 55.571 56.048 -0.701 0.000 1.436 55 H CB 0.493 29.518 29.762 -1.229 0.000 1.462 55 H HN 0.387 nan 8.280 nan 0.000 0.511 56 V N 4.719 124.471 119.914 -0.270 0.000 2.448 56 V HA 0.115 4.235 4.120 -0.000 0.000 0.295 56 V C -0.446 175.772 176.094 0.208 0.000 1.025 56 V CA -0.894 61.395 62.300 -0.019 0.000 0.859 56 V CB 1.740 33.559 31.823 -0.005 0.000 0.988 56 V HN 0.487 nan 8.190 nan 0.000 0.431 57 L N 5.863 127.244 121.223 0.263 0.000 2.261 57 L HA 0.481 4.821 4.340 -0.000 0.000 0.289 57 L C -0.078 176.867 176.870 0.124 0.000 1.059 57 L CA 0.270 55.259 54.840 0.248 0.000 0.816 57 L CB 0.427 42.613 42.059 0.213 0.000 1.191 57 L HN 0.785 nan 8.230 nan 0.000 0.431 58 C N 5.860 125.221 119.300 0.101 0.000 2.289 58 C HA 0.725 5.185 4.460 -0.000 0.000 0.340 58 C C 0.879 175.897 174.990 0.046 0.000 1.152 58 C CA -0.808 58.247 59.018 0.063 0.000 1.650 58 C CB -1.368 26.405 27.740 0.056 0.000 2.203 58 C HN 0.907 nan 8.230 nan 0.000 0.511 59 A N 3.438 126.280 122.820 0.037 0.000 2.312 59 A HA 0.790 5.110 4.320 -0.000 0.000 0.326 59 A C -0.384 177.212 177.584 0.020 0.000 1.172 59 A CA -0.154 51.897 52.037 0.024 0.000 0.821 59 A CB 0.705 19.716 19.000 0.019 0.000 1.166 59 A HN 0.848 nan 8.150 nan 0.000 0.493 60 D N 1.269 121.678 120.400 0.015 0.000 2.654 60 D HA 0.190 4.830 4.640 -0.000 0.000 0.231 60 D C 0.443 176.750 176.300 0.010 0.000 1.239 60 D CA -0.517 53.492 54.000 0.015 0.000 0.790 60 D CB 1.843 42.653 40.800 0.017 0.000 1.480 60 D HN 0.284 nan 8.370 nan 0.000 0.442 61 I N 1.207 121.784 120.570 0.011 0.000 2.286 61 I HA -0.113 4.057 4.170 -0.000 0.000 0.248 61 I C 0.593 176.715 176.117 0.008 0.000 1.115 61 I CA 1.293 62.598 61.300 0.009 0.000 1.392 61 I CB 0.045 38.052 38.000 0.012 0.000 1.065 61 I HN 0.268 nan 8.210 nan 0.000 0.418 62 D N 0.066 120.472 120.400 0.010 0.000 2.380 62 D HA 0.159 4.799 4.640 -0.000 0.000 0.230 62 D C 1.324 177.628 176.300 0.008 0.000 1.154 62 D CA 0.449 54.454 54.000 0.009 0.000 0.859 62 D CB 1.174 41.980 40.800 0.011 0.000 1.045 62 D HN 0.304 nan 8.370 nan 0.000 0.495 63 G N 3.733 112.536 108.800 0.005 0.000 2.442 63 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.219 63 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.219 63 G C 1.158 176.062 174.900 0.006 0.000 1.141 63 G CA 0.445 45.547 45.100 0.004 0.000 0.763 63 G HN 0.454 nan 8.290 nan 0.000 0.554 64 D N 0.897 121.300 120.400 0.006 0.000 2.117 64 D HA 0.015 4.655 4.640 -0.000 0.000 0.198 64 D C 2.841 179.147 176.300 0.010 0.000 0.982 64 D CA 1.166 55.171 54.000 0.007 0.000 0.828 64 D CB -0.529 40.274 40.800 0.006 0.000 0.967 64 D HN 0.292 nan 8.370 nan 0.000 0.464 65 A N 1.135 123.961 122.820 0.011 0.000 1.908 65 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 65 A C 2.305 179.899 177.584 0.016 0.000 1.181 65 A CA 2.310 54.355 52.037 0.013 0.000 0.627 65 A CB -0.752 18.256 19.000 0.014 0.000 0.818 65 A HN 0.235 nan 8.150 nan 0.000 0.445 66 A N 0.037 122.866 122.820 0.016 0.000 1.858 66 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 66 A C 1.842 179.439 177.584 0.022 0.000 1.190 66 A CA 1.888 53.937 52.037 0.020 0.000 0.617 66 A CB -0.688 18.323 19.000 0.017 0.000 0.827 66 A HN 0.471 nan 8.150 nan 0.000 0.443 67 D N 0.027 120.437 120.400 0.017 0.000 2.123 67 D HA -0.117 4.523 4.640 -0.000 0.000 0.196 67 D C 2.210 178.522 176.300 0.020 0.000 0.992 67 D CA 1.666 55.677 54.000 0.017 0.000 0.833 67 D CB -0.424 40.383 40.800 0.012 0.000 0.954 67 D HN 0.431 nan 8.370 nan 0.000 0.455 68 A N 0.860 123.690 122.820 0.017 0.000 2.019 68 A HA -0.007 4.313 4.320 -0.000 0.000 0.219 68 A C 2.282 179.878 177.584 0.020 0.000 1.164 68 A CA 1.951 53.998 52.037 0.017 0.000 0.644 68 A CB -0.433 18.576 19.000 0.014 0.000 0.805 68 A HN 0.245 nan 8.150 nan 0.000 0.449 69 A N -0.030 122.804 122.820 0.023 0.000 1.873 69 A HA 0.224 4.544 4.320 -0.000 0.000 0.215 69 A C 2.501 180.103 177.584 0.031 0.000 1.186 69 A CA 1.826 53.878 52.037 0.025 0.000 0.616 69 A CB -1.061 17.956 19.000 0.028 0.000 0.823 69 A HN 1.046 nan 8.150 nan 0.000 0.442 70 A N -1.036 121.807 122.820 0.038 0.000 1.978 70 A HA -0.088 4.232 4.320 -0.000 0.000 0.220 70 A C 2.255 179.863 177.584 0.041 0.000 1.170 70 A CA 2.309 54.375 52.037 0.049 0.000 0.636 70 A CB -1.117 17.919 19.000 0.060 0.000 0.810 70 A HN 0.437 nan 8.150 nan 0.000 0.448 71 T N -0.292 114.281 114.554 0.031 0.000 2.812 71 T HA -0.075 4.275 4.350 -0.000 0.000 0.264 71 T C 1.923 176.636 174.700 0.022 0.000 1.042 71 T CA 1.494 63.609 62.100 0.026 0.000 1.140 71 T CB -0.141 68.739 68.868 0.020 0.000 0.870 71 T HN 0.533 nan 8.240 nan 0.000 0.445 72 K N 0.593 121.005 120.400 0.020 0.000 2.063 72 K HA 0.019 4.339 4.320 -0.000 0.000 0.208 72 K C 2.172 178.781 176.600 0.016 0.000 1.048 72 K CA 1.128 57.425 56.287 0.016 0.000 0.928 72 K CB -0.235 32.275 32.500 0.015 0.000 0.713 72 K HN 0.332 nan 8.250 nan 0.000 0.442 73 I N -0.119 120.462 120.570 0.020 0.000 2.333 73 I HA -0.149 4.021 4.170 -0.000 0.000 0.246 73 I C 1.656 177.782 176.117 0.016 0.000 1.106 73 I CA 0.986 62.295 61.300 0.016 0.000 1.411 73 I CB -0.500 37.512 38.000 0.019 0.000 1.082 73 I HN 0.433 nan 8.210 nan 0.000 0.420 74 G N 0.211 109.026 108.800 0.026 0.000 2.543 74 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.286 74 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.286 74 G C 0.606 175.527 174.900 0.034 0.000 1.153 74 G CA -0.057 45.060 45.100 0.029 0.000 0.968 74 G HN 0.396 nan 8.290 nan 0.000 0.544 75 C N 0.845 120.157 119.300 0.019 0.000 4.056 75 C HA 0.084 4.544 4.460 -0.000 0.000 0.298 75 C C 2.508 177.524 174.990 0.043 0.000 1.456 75 C CA 1.970 60.990 59.018 0.004 0.000 2.037 75 C CB -2.224 25.492 27.740 -0.040 0.000 1.295 75 C HN 2.971 nan 8.230 nan 0.000 0.733 76 G N -1.005 107.850 108.800 0.091 0.000 2.205 76 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.269 76 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.269 76 G C 0.354 175.412 174.900 0.264 0.000 0.977 76 G CA 0.805 46.009 45.100 0.173 0.000 0.652 76 G HN 2.296 nan 8.290 nan 0.000 0.539 77 A N -0.419 122.512 122.820 0.185 0.000 2.507 77 A HA 0.732 5.052 4.320 -0.000 0.000 0.235 77 A C 0.815 178.567 177.584 0.280 0.000 1.070 77 A CA 1.381 53.566 52.037 0.246 0.000 0.768 77 A CB 0.475 19.543 19.000 0.115 0.000 1.011 77 A HN 2.142 nan 8.150 nan 0.000 0.502 78 A N 0.157 123.180 122.820 0.339 0.000 2.430 78 A HA 0.888 5.208 4.320 -0.000 0.000 0.300 78 A C -0.055 177.592 177.584 0.104 0.000 1.124 78 A CA -0.081 52.048 52.037 0.154 0.000 0.766 78 A CB 1.367 20.372 19.000 0.008 0.000 1.328 78 A HN 2.363 nan 8.150 nan 0.000 0.424 79 A N -0.755 122.091 122.820 0.043 0.000 2.384 79 A HA 0.839 5.159 4.320 -0.000 0.000 0.312 79 A C -0.256 177.332 177.584 0.005 0.000 1.113 79 A CA -0.001 52.055 52.037 0.032 0.000 0.779 79 A CB 0.800 19.816 19.000 0.027 0.000 1.307 79 A HN 2.591 nan 8.150 nan 0.000 0.436 80 C N 0.525 119.828 119.300 0.006 0.000 3.239 80 C HA 0.826 5.285 4.460 -0.000 0.000 0.317 80 C C -0.618 174.370 174.990 -0.003 0.000 1.310 80 C CA -0.800 58.214 59.018 -0.008 0.000 1.371 80 C CB 0.972 28.700 27.740 -0.020 0.000 1.714 80 C HN 1.128 nan 8.230 nan 0.000 0.473 81 R N 1.647 122.142 120.500 -0.009 0.000 2.297 81 R HA 0.748 5.088 4.340 -0.000 0.000 0.308 81 R C -1.355 174.939 176.300 -0.011 0.000 1.029 81 R CA -0.188 55.908 56.100 -0.007 0.000 0.929 81 R CB 1.193 31.488 30.300 -0.008 0.000 1.046 81 R HN 0.803 nan 8.270 nan 0.000 0.461 82 V N 3.591 123.501 119.914 -0.006 0.000 2.668 82 V HA 0.123 4.243 4.120 -0.000 0.000 0.304 82 V C -0.818 175.273 176.094 -0.005 0.000 1.071 82 V CA -1.014 61.279 62.300 -0.011 0.000 0.894 82 V CB 1.823 33.638 31.823 -0.012 0.000 1.008 82 V HN 0.718 nan 8.190 nan 0.000 0.425 83 D N 3.433 123.829 120.400 -0.008 0.000 2.441 83 D HA 0.188 4.828 4.640 -0.000 0.000 0.221 83 D C 1.099 177.396 176.300 -0.004 0.000 1.156 83 D CA -0.216 53.782 54.000 -0.002 0.000 0.896 83 D CB 1.819 42.617 40.800 -0.003 0.000 1.028 83 D HN 0.501 nan 8.370 nan 0.000 0.509 84 V N 2.120 122.035 119.914 0.002 0.000 3.383 84 V HA -0.105 4.015 4.120 -0.000 0.000 0.272 84 V C 1.726 177.825 176.094 0.009 0.000 1.181 84 V CA 1.399 63.700 62.300 0.002 0.000 1.171 84 V CB -0.986 30.843 31.823 0.009 0.000 0.800 84 V HN 0.481 nan 8.190 nan 0.000 0.515 85 S N -0.931 114.776 115.700 0.011 0.000 2.527 85 S HA -0.008 4.462 4.470 -0.000 0.000 0.222 85 S C 0.739 175.349 174.600 0.015 0.000 0.985 85 S CA 0.442 58.653 58.200 0.019 0.000 0.921 85 S CB -0.360 62.851 63.200 0.018 0.000 0.772 85 S HN 0.705 nan 8.310 nan 0.000 0.529 86 D N 1.146 121.546 120.400 0.000 0.000 2.308 86 D HA 0.256 4.896 4.640 -0.000 0.000 0.242 86 D C 0.599 176.881 176.300 -0.029 0.000 1.059 86 D CA -0.360 53.634 54.000 -0.009 0.000 0.830 86 D CB 1.946 42.737 40.800 -0.015 0.000 1.161 86 D HN 0.286 nan 8.370 nan 0.000 0.494 87 E N 2.237 122.418 120.200 -0.031 0.000 2.072 87 E HA -0.217 4.133 4.350 -0.000 0.000 0.191 87 E C 1.143 177.667 176.600 -0.128 0.000 0.985 87 E CA 1.001 57.364 56.400 -0.061 0.000 0.801 87 E CB 0.351 30.037 29.700 -0.024 0.000 0.750 87 E HN 0.314 nan 8.360 nan 0.000 0.452 88 Q N 0.629 120.372 119.800 -0.096 0.000 2.096 88 Q HA -0.176 4.164 4.340 -0.000 0.000 0.204 88 Q C 1.955 177.884 176.000 -0.118 0.000 0.982 88 Q CA 1.651 57.386 55.803 -0.113 0.000 0.850 88 Q CB -0.070 28.626 28.738 -0.070 0.000 0.901 88 Q HN 0.371 nan 8.270 nan 0.000 0.422 89 Q N -0.738 119.010 119.800 -0.085 0.000 2.167 89 Q HA -0.080 4.260 4.340 -0.000 0.000 0.202 89 Q C 1.999 177.946 176.000 -0.089 0.000 0.970 89 Q CA 0.960 56.719 55.803 -0.073 0.000 0.855 89 Q CB -0.028 28.683 28.738 -0.045 0.000 0.911 89 Q HN 0.431 nan 8.270 nan 0.000 0.438 90 I N 0.354 120.859 120.570 -0.109 0.000 2.252 90 I HA -0.282 3.887 4.170 -0.000 0.000 0.245 90 I C 2.113 178.117 176.117 -0.187 0.000 1.102 90 I CA 1.048 62.280 61.300 -0.114 0.000 1.385 90 I CB -0.216 37.734 38.000 -0.082 0.000 1.064 90 I HN 0.219 nan 8.210 nan 0.000 0.414 91 I N 0.955 121.327 120.570 -0.330 0.000 2.163 91 I HA -0.320 3.850 4.170 -0.000 0.000 0.243 91 I C 2.790 178.798 176.117 -0.183 0.000 1.085 91 I CA 1.524 62.602 61.300 -0.370 0.000 1.347 91 I CB -0.477 37.264 38.000 -0.431 0.000 1.044 91 I HN 0.190 nan 8.210 nan 0.000 0.408 92 A N 0.194 122.931 122.820 -0.140 0.000 1.972 92 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 92 A C 2.392 179.931 177.584 -0.075 0.000 1.169 92 A CA 1.663 53.644 52.037 -0.094 0.000 0.635 92 A CB -0.602 18.351 19.000 -0.077 0.000 0.810 92 A HN 0.460 nan 8.150 nan 0.000 0.446 93 M N -0.354 119.203 119.600 -0.071 0.000 2.067 93 M HA -0.131 4.348 4.480 -0.000 0.000 0.260 93 M C 1.939 178.216 176.300 -0.039 0.000 1.069 93 M CA 2.027 57.299 55.300 -0.047 0.000 1.117 93 M CB -0.197 32.382 32.600 -0.035 0.000 1.334 93 M HN 0.228 nan 8.290 nan 0.000 0.407 94 V N 0.754 120.641 119.914 -0.045 0.000 2.358 94 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 94 V C 1.868 177.943 176.094 -0.032 0.000 1.047 94 V CA 2.003 64.289 62.300 -0.023 0.000 1.035 94 V CB -1.034 30.782 31.823 -0.012 0.000 0.658 94 V HN 0.457 nan 8.190 nan 0.000 0.452 95 D N 0.665 121.033 120.400 -0.053 0.000 2.116 95 D HA -0.180 4.460 4.640 -0.000 0.000 0.193 95 D C 2.217 178.479 176.300 -0.064 0.000 0.998 95 D CA 1.867 55.834 54.000 -0.055 0.000 0.836 95 D CB -0.339 40.423 40.800 -0.064 0.000 0.951 95 D HN 0.449 nan 8.370 nan 0.000 0.449 96 A N 0.119 122.896 122.820 -0.071 0.000 1.969 96 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 96 A C 2.500 180.004 177.584 -0.133 0.000 1.169 96 A CA 1.459 53.437 52.037 -0.097 0.000 0.635 96 A CB -1.009 17.940 19.000 -0.085 0.000 0.810 96 A HN 0.434 nan 8.150 nan 0.000 0.445 97 C N -1.023 118.232 119.300 -0.076 0.000 2.462 97 C HA -0.038 4.421 4.460 -0.000 0.000 0.278 97 C C 2.671 177.637 174.990 -0.040 0.000 1.253 97 C CA 1.268 60.265 59.018 -0.036 0.000 1.713 97 C CB -1.331 26.450 27.740 0.069 0.000 2.049 97 C HN 0.418 nan 8.230 nan 0.000 0.477 98 V N 1.912 121.813 119.914 -0.022 0.000 2.282 98 V HA -0.218 3.901 4.120 -0.000 0.000 0.249 98 V C 2.913 178.969 176.094 -0.062 0.000 1.057 98 V CA 2.489 64.778 62.300 -0.018 0.000 1.032 98 V CB -1.441 30.372 31.823 -0.016 0.000 0.645 98 V HN 0.705 nan 8.190 nan 0.000 0.447 99 A N -0.624 122.137 122.820 -0.098 0.000 2.015 99 A HA 0.056 4.376 4.320 -0.000 0.000 0.219 99 A C 2.289 179.758 177.584 -0.192 0.000 1.163 99 A CA 1.854 53.820 52.037 -0.118 0.000 0.646 99 A CB -0.471 18.465 19.000 -0.107 0.000 0.806 99 A HN 0.586 nan 8.150 nan 0.000 0.448 100 A N -1.871 120.747 122.820 -0.338 0.000 1.943 100 A HA 0.386 4.706 4.320 -0.000 0.000 0.213 100 A C 1.315 178.533 177.584 -0.611 0.000 1.181 100 A CA 1.070 52.730 52.037 -0.627 0.000 0.653 100 A CB -0.128 18.222 19.000 -1.083 0.000 0.833 100 A HN 0.451 nan 8.150 nan 0.000 0.451 101 F N -2.078 117.825 119.950 -0.079 0.000 2.798 101 F HA 0.423 4.950 4.527 0.000 0.000 0.328 101 F C 1.699 177.434 175.800 -0.109 0.000 1.098 101 F CA -0.116 57.801 58.000 -0.138 0.000 1.172 101 F CB 0.381 39.311 39.000 -0.117 0.000 1.072 101 F HN 0.348 nan 8.300 nan 0.000 0.555 102 G N 0.040 108.875 108.800 0.059 0.000 2.241 102 G HA2 0.054 4.013 3.960 -0.000 0.000 0.244 102 G HA3 0.054 4.013 3.960 -0.000 0.000 0.244 102 G C 0.605 175.527 174.900 0.037 0.000 0.998 102 G CA 0.023 45.141 45.100 0.029 0.000 0.621 102 G HN 0.960 nan 8.290 nan 0.000 0.519 103 G N -2.171 106.670 108.800 0.068 0.000 2.428 103 G HA2 0.633 4.593 3.960 -0.000 0.000 0.305 103 G HA3 0.633 4.593 3.960 -0.000 0.000 0.305 103 G C -1.814 173.131 174.900 0.075 0.000 1.260 103 G CA 0.432 45.565 45.100 0.054 0.000 0.853 103 G HN 1.282 nan 8.290 nan 0.000 0.480 104 V N 1.079 121.025 119.914 0.053 0.000 2.567 104 V HA 0.419 4.539 4.120 -0.000 0.000 0.298 104 V C -0.646 175.466 176.094 0.031 0.000 1.047 104 V CA -0.561 61.770 62.300 0.051 0.000 0.880 104 V CB 1.755 33.604 31.823 0.043 0.000 1.009 104 V HN 0.797 nan 8.190 nan 0.000 0.429 105 D N 1.915 122.330 120.400 0.027 0.000 2.463 105 D HA 0.162 4.802 4.640 -0.000 0.000 0.237 105 D C 0.278 176.576 176.300 -0.003 0.000 1.013 105 D CA 0.477 54.482 54.000 0.009 0.000 0.910 105 D CB 0.910 41.714 40.800 0.005 0.000 1.080 105 D HN 0.353 nan 8.370 nan 0.000 0.498 106 K N 0.757 121.157 120.400 -0.000 0.000 2.426 106 K HA 0.547 4.866 4.320 -0.000 0.000 0.251 106 K C -0.988 175.612 176.600 0.001 0.000 0.941 106 K CA -0.890 55.391 56.287 -0.011 0.000 0.808 106 K CB 2.938 35.425 32.500 -0.023 0.000 1.265 106 K HN -0.059 nan 8.250 nan 0.000 0.432 107 L N 0.820 122.040 121.223 -0.004 0.000 2.408 107 L HA 0.511 4.851 4.340 -0.000 0.000 0.268 107 L C -1.560 175.310 176.870 0.001 0.000 0.986 107 L CA -0.670 54.173 54.840 0.004 0.000 0.820 107 L CB 2.205 44.267 42.059 0.005 0.000 1.303 107 L HN 0.351 nan 8.230 nan 0.000 0.411 108 V N 4.811 124.730 119.914 0.007 0.000 2.357 108 V HA 0.659 4.779 4.120 -0.000 0.000 0.281 108 V C 0.322 176.424 176.094 0.013 0.000 1.015 108 V CA -0.468 61.837 62.300 0.008 0.000 0.827 108 V CB 1.188 33.016 31.823 0.009 0.000 1.018 108 V HN 0.957 nan 8.190 nan 0.000 0.432 109 A N 3.411 126.239 122.820 0.013 0.000 2.410 109 A HA 0.436 4.756 4.320 -0.000 0.000 0.292 109 A C 0.765 178.360 177.584 0.017 0.000 1.232 109 A CA 0.123 52.170 52.037 0.016 0.000 0.893 109 A CB -0.303 18.708 19.000 0.018 0.000 1.131 109 A HN 0.903 nan 8.150 nan 0.000 0.530 110 N N 2.023 120.736 118.700 0.021 0.000 2.266 110 N HA 0.196 4.936 4.740 -0.000 0.000 0.217 110 N C 0.686 176.215 175.510 0.032 0.000 1.211 110 N CA 0.573 53.638 53.050 0.026 0.000 0.881 110 N CB 0.238 38.741 38.487 0.026 0.000 1.153 110 N HN 0.701 nan 8.380 nan 0.000 0.489 111 A N 0.167 123.004 122.820 0.029 0.000 2.598 111 A HA 0.467 4.787 4.320 -0.000 0.000 0.239 111 A C 0.709 178.318 177.584 0.041 0.000 1.032 111 A CA 1.003 53.059 52.037 0.032 0.000 0.760 111 A CB -0.680 18.335 19.000 0.025 0.000 0.946 111 A HN 0.485 nan 8.150 nan 0.000 0.512 112 G N -0.270 108.563 108.800 0.055 0.000 2.466 112 G HA2 0.642 4.602 3.960 -0.000 0.000 0.291 112 G HA3 0.642 4.602 3.960 -0.000 0.000 0.291 112 G C -0.916 174.042 174.900 0.096 0.000 1.460 112 G CA 0.079 45.226 45.100 0.079 0.000 0.791 112 G HN 2.009 nan 8.290 nan 0.000 0.505 113 V N -2.008 117.983 119.914 0.129 0.000 2.864 113 V HA 0.907 5.026 4.120 -0.000 0.000 0.314 113 V C -0.150 176.053 176.094 0.180 0.000 1.073 113 V CA -1.097 61.274 62.300 0.119 0.000 0.956 113 V CB 1.495 33.368 31.823 0.085 0.000 1.023 113 V HN 0.778 nan 8.190 nan 0.000 0.435 114 V N 2.590 122.510 119.914 0.011 0.000 2.612 114 V HA 0.615 4.735 4.120 -0.000 0.000 0.301 114 V C -0.518 175.560 176.094 -0.026 0.000 1.046 114 V CA -0.230 61.921 62.300 -0.248 0.000 0.946 114 V CB 1.371 32.947 31.823 -0.412 0.000 1.003 114 V HN 1.185 nan 8.190 nan 0.000 0.459 115 H N 3.325 122.312 119.070 -0.137 0.000 2.894 115 H HA 0.710 5.266 4.556 -0.000 0.000 0.367 115 H C -1.562 173.747 175.328 -0.033 0.000 1.144 115 H CA -0.673 55.355 56.048 -0.033 0.000 1.180 115 H CB 1.586 31.372 29.762 0.040 0.000 1.758 115 H HN 0.537 nan 8.280 nan 0.000 0.541 116 L N 4.150 124.997 121.223 -0.627 0.000 2.372 116 L HA 0.864 5.204 4.340 -0.000 0.000 0.274 116 L C -0.897 175.698 176.870 -0.459 0.000 0.988 116 L CA -0.660 53.945 54.840 -0.392 0.000 0.833 116 L CB 1.427 43.360 42.059 -0.210 0.000 1.236 116 L HN 0.803 nan 8.230 nan 0.000 0.410 117 A N 1.641 124.321 122.820 -0.234 0.000 2.594 117 A HA 0.635 4.955 4.320 -0.000 0.000 0.296 117 A C -0.290 177.300 177.584 0.009 0.000 1.061 117 A CA -0.493 51.492 52.037 -0.086 0.000 0.689 117 A CB 1.658 20.653 19.000 -0.007 0.000 1.280 117 A HN 0.655 nan 8.150 nan 0.000 0.406 118 S N 0.581 116.294 115.700 0.022 0.000 2.569 118 S HA 0.212 4.681 4.470 -0.000 0.000 0.274 118 S C 1.054 175.691 174.600 0.063 0.000 1.353 118 S CA 0.296 58.519 58.200 0.038 0.000 1.023 118 S CB 0.339 63.557 63.200 0.031 0.000 0.876 118 S HN 1.560 nan 8.310 nan 0.000 0.540 119 L N 1.749 123.010 121.223 0.063 0.000 2.131 119 L HA 0.047 4.387 4.340 -0.000 0.000 0.210 119 L C 2.026 178.932 176.870 0.060 0.000 1.092 119 L CA 1.683 56.568 54.840 0.074 0.000 0.759 119 L CB -0.747 41.349 42.059 0.062 0.000 0.903 119 L HN 0.895 nan 8.230 nan 0.000 0.435 120 I N -5.081 115.516 120.570 0.044 0.000 3.578 120 I HA 0.062 4.232 4.170 -0.000 0.000 0.295 120 I C 0.729 176.868 176.117 0.037 0.000 1.280 120 I CA 0.651 61.971 61.300 0.033 0.000 1.347 120 I CB -0.331 37.682 38.000 0.023 0.000 1.051 120 I HN 0.065 nan 8.210 nan 0.000 0.460 121 D N 1.294 121.723 120.400 0.050 0.000 2.407 121 D HA 0.111 4.750 4.640 -0.000 0.000 0.208 121 D C 0.476 176.826 176.300 0.084 0.000 1.083 121 D CA 0.320 54.353 54.000 0.055 0.000 0.844 121 D CB 0.577 41.405 40.800 0.048 0.000 0.967 121 D HN 0.220 nan 8.370 nan 0.000 0.506 122 T N 1.548 116.169 114.554 0.111 0.000 2.916 122 T HA 0.188 4.538 4.350 -0.000 0.000 0.303 122 T C 0.824 175.597 174.700 0.122 0.000 1.025 122 T CA 0.120 62.324 62.100 0.174 0.000 1.142 122 T CB 1.015 70.014 68.868 0.219 0.000 0.947 122 T HN 0.126 nan 8.240 nan 0.000 0.544 123 T N -0.001 114.628 114.554 0.124 0.000 2.899 123 T HA 0.323 4.673 4.350 -0.000 0.000 0.284 123 T C 1.580 176.324 174.700 0.074 0.000 1.004 123 T CA -1.000 61.144 62.100 0.073 0.000 1.043 123 T CB 0.921 69.826 68.868 0.061 0.000 1.013 123 T HN 0.186 nan 8.240 nan 0.000 0.518 124 V N 1.194 121.130 119.914 0.036 0.000 2.287 124 V HA -0.158 3.962 4.120 -0.000 0.000 0.248 124 V C 2.848 178.999 176.094 0.094 0.000 1.053 124 V CA 2.384 64.707 62.300 0.038 0.000 1.027 124 V CB -1.015 30.804 31.823 -0.006 0.000 0.646 124 V HN 1.105 nan 8.190 nan 0.000 0.447 125 E N -0.045 120.187 120.200 0.054 0.000 2.070 125 E HA -0.314 4.036 4.350 -0.000 0.000 0.197 125 E C 1.845 178.455 176.600 0.016 0.000 1.004 125 E CA 1.939 58.362 56.400 0.038 0.000 0.805 125 E CB -0.117 29.596 29.700 0.021 0.000 0.744 125 E HN 0.617 nan 8.360 nan 0.000 0.451 126 D N -0.360 120.027 120.400 -0.021 0.000 2.117 126 D HA -0.136 4.504 4.640 -0.000 0.000 0.198 126 D C 1.686 177.925 176.300 -0.102 0.000 0.982 126 D CA 0.759 54.648 54.000 -0.185 0.000 0.828 126 D CB -0.454 40.095 40.800 -0.419 0.000 0.967 126 D HN 0.241 nan 8.370 nan 0.000 0.464 127 F N 1.931 121.821 119.950 -0.101 0.000 2.102 127 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 127 F C 1.788 177.572 175.800 -0.027 0.000 1.105 127 F CA 1.438 59.415 58.000 -0.039 0.000 1.239 127 F CB 0.079 39.076 39.000 -0.005 0.000 0.991 127 F HN -0.215 nan 8.300 nan 0.000 0.474 128 D N 0.134 120.687 120.400 0.255 0.000 2.123 128 D HA -0.216 4.424 4.640 -0.000 0.000 0.196 128 D C 2.304 178.605 176.300 0.002 0.000 0.992 128 D CA 1.456 55.544 54.000 0.146 0.000 0.833 128 D CB -0.481 40.403 40.800 0.141 0.000 0.954 128 D HN 0.340 nan 8.370 nan 0.000 0.455 129 R N 0.657 121.146 120.500 -0.019 0.000 2.073 129 R HA -0.101 4.239 4.340 -0.000 0.000 0.234 129 R C 2.078 178.341 176.300 -0.062 0.000 1.134 129 R CA 1.195 57.273 56.100 -0.035 0.000 0.952 129 R CB -0.301 29.973 30.300 -0.043 0.000 0.850 129 R HN 0.017 nan 8.270 nan 0.000 0.433 130 V N 1.034 120.882 119.914 -0.109 0.000 2.407 130 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 130 V C 2.262 178.261 176.094 -0.158 0.000 1.055 130 V CA 1.496 63.735 62.300 -0.101 0.000 1.049 130 V CB -0.405 31.365 31.823 -0.088 0.000 0.662 130 V HN 0.267 nan 8.190 nan 0.000 0.455 131 I N 0.703 121.106 120.570 -0.279 0.000 2.252 131 I HA -0.137 4.033 4.170 -0.000 0.000 0.245 131 I C 2.567 178.628 176.117 -0.092 0.000 1.102 131 I CA 1.589 62.736 61.300 -0.255 0.000 1.385 131 I CB -0.925 36.843 38.000 -0.386 0.000 1.064 131 I HN 0.188 nan 8.210 nan 0.000 0.414 132 A N 0.473 123.264 122.820 -0.048 0.000 1.865 132 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 132 A C 2.377 179.971 177.584 0.017 0.000 1.191 132 A CA 1.985 54.029 52.037 0.012 0.000 0.623 132 A CB -0.956 18.056 19.000 0.020 0.000 0.826 132 A HN 0.386 nan 8.150 nan 0.000 0.444 133 I N -0.478 120.092 120.570 0.001 0.000 2.193 133 I HA -0.197 3.973 4.170 -0.000 0.000 0.240 133 I C 2.242 178.368 176.117 0.014 0.000 1.084 133 I CA 1.199 62.506 61.300 0.013 0.000 1.365 133 I CB -0.442 37.568 38.000 0.017 0.000 1.064 133 I HN 0.303 nan 8.210 nan 0.000 0.410 134 N N 0.748 119.445 118.700 -0.006 0.000 2.083 134 N HA -0.119 4.621 4.740 -0.000 0.000 0.190 134 N C 1.673 177.174 175.510 -0.014 0.000 1.047 134 N CA 1.150 54.189 53.050 -0.019 0.000 0.845 134 N CB -0.647 37.801 38.487 -0.065 0.000 1.025 134 N HN 0.122 nan 8.380 nan 0.000 0.428 135 L N 1.274 122.478 121.223 -0.032 0.000 2.034 135 L HA 0.110 4.449 4.340 -0.000 0.000 0.203 135 L C 2.289 179.215 176.870 0.093 0.000 1.074 135 L CA 1.507 56.345 54.840 -0.005 0.000 0.748 135 L CB -0.692 41.333 42.059 -0.057 0.000 0.905 135 L HN 0.042 nan 8.230 nan 0.000 0.439 136 R N -0.721 119.845 120.500 0.110 0.000 2.096 136 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 136 R C 2.104 178.545 176.300 0.236 0.000 1.127 136 R CA 1.317 57.573 56.100 0.260 0.000 0.968 136 R CB -0.673 29.755 30.300 0.213 0.000 0.861 136 R HN 0.585 nan 8.270 nan 0.000 0.440 137 G N -0.118 108.751 108.800 0.115 0.000 2.421 137 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.216 137 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.216 137 G C 1.482 176.419 174.900 0.061 0.000 1.171 137 G CA 0.768 45.907 45.100 0.065 0.000 0.775 137 G HN 0.463 nan 8.290 nan 0.000 0.543 138 A N 0.092 122.960 122.820 0.080 0.000 1.902 138 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 138 A C 2.148 179.804 177.584 0.120 0.000 1.181 138 A CA 1.765 53.847 52.037 0.074 0.000 0.623 138 A CB -0.818 18.217 19.000 0.058 0.000 0.818 138 A HN 0.600 nan 8.150 nan 0.000 0.443 139 W N 0.783 122.072 121.300 -0.018 0.000 2.333 139 W HA -0.190 4.470 4.660 -0.000 0.000 0.316 139 W C 1.713 178.221 176.519 -0.018 0.000 1.215 139 W CA 1.908 59.240 57.345 -0.022 0.000 1.278 139 W CB -0.785 28.660 29.460 -0.025 0.000 1.154 139 W HN 0.234 nan 8.180 nan 0.000 0.486 140 L N 0.087 121.084 121.223 -0.376 0.000 2.131 140 L HA -0.288 4.051 4.340 -0.000 0.000 0.210 140 L C 2.573 179.284 176.870 -0.263 0.000 1.092 140 L CA 1.586 56.061 54.840 -0.608 0.000 0.759 140 L CB -1.073 40.788 42.059 -0.331 0.000 0.903 140 L HN 0.079 nan 8.230 nan 0.000 0.435 141 C N -1.011 118.221 119.300 -0.114 0.000 2.429 141 C HA -0.167 4.292 4.460 -0.000 0.000 0.277 141 C C 2.927 177.881 174.990 -0.060 0.000 1.262 141 C CA 1.320 60.311 59.018 -0.045 0.000 1.733 141 C CB -0.902 26.831 27.740 -0.012 0.000 2.010 141 C HN 0.496 nan 8.230 nan 0.000 0.483 142 T N 0.432 114.942 114.554 -0.072 0.000 2.821 142 T HA -0.187 4.163 4.350 -0.000 0.000 0.267 142 T C 1.933 176.559 174.700 -0.124 0.000 1.046 142 T CA 1.577 63.647 62.100 -0.050 0.000 1.139 142 T CB -0.264 68.621 68.868 0.030 0.000 0.871 142 T HN 0.654 nan 8.240 nan 0.000 0.454 143 K N 0.032 120.247 120.400 -0.308 0.000 2.097 143 K HA -0.161 4.158 4.320 -0.000 0.000 0.206 143 K C 1.829 178.155 176.600 -0.456 0.000 1.049 143 K CA 1.422 57.436 56.287 -0.454 0.000 0.933 143 K CB -0.076 31.895 32.500 -0.880 0.000 0.717 143 K HN 0.439 nan 8.250 nan 0.000 0.442 144 H N -1.159 117.811 119.070 -0.167 0.000 2.595 144 H HA 0.200 4.756 4.556 -0.000 0.000 0.265 144 H C 1.673 176.958 175.328 -0.072 0.000 0.953 144 H CA 0.744 56.724 56.048 -0.114 0.000 1.197 144 H CB 0.698 30.384 29.762 -0.127 0.000 1.438 144 H HN 0.346 nan 8.280 nan 0.000 0.531 145 A N 1.040 123.872 122.820 0.019 0.000 1.903 145 A HA 0.145 4.465 4.320 -0.000 0.000 0.213 145 A C 2.572 180.157 177.584 0.001 0.000 1.185 145 A CA 1.064 53.109 52.037 0.014 0.000 0.628 145 A CB -0.496 18.507 19.000 0.006 0.000 0.830 145 A HN 0.321 nan 8.150 nan 0.000 0.446 146 A N 0.588 123.398 122.820 -0.017 0.000 1.883 146 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 146 A C 0.184 177.763 177.584 -0.009 0.000 1.186 146 A CA 1.913 53.942 52.037 -0.014 0.000 0.624 146 A CB -1.711 17.278 19.000 -0.018 0.000 0.822 146 A HN 0.425 nan 8.150 nan 0.000 0.444 147 P HA -0.181 nan 4.420 nan 0.000 0.216 147 P C 1.221 178.523 177.300 0.005 0.000 1.153 147 P CA 1.262 64.361 63.100 -0.003 0.000 0.858 147 P CB -0.105 31.595 31.700 0.000 0.000 0.789 148 R N -1.158 119.348 120.500 0.010 0.000 2.115 148 R HA 0.060 4.400 4.340 -0.000 0.000 0.230 148 R C 2.289 178.595 176.300 0.010 0.000 1.111 148 R CA 1.202 57.309 56.100 0.012 0.000 0.976 148 R CB -1.632 28.679 30.300 0.018 0.000 0.870 148 R HN 0.351 nan 8.270 nan 0.000 0.445 149 M N 0.011 119.615 119.600 0.007 0.000 2.175 149 M HA -0.050 4.430 4.480 -0.000 0.000 0.264 149 M C 2.167 178.468 176.300 0.002 0.000 1.063 149 M CA 1.434 56.737 55.300 0.004 0.000 1.119 149 M CB -0.314 32.286 32.600 -0.000 0.000 1.377 149 M HN -0.020 nan 8.290 nan 0.000 0.415 150 I N 0.180 120.750 120.570 0.001 0.000 2.226 150 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 150 I C 2.086 178.204 176.117 0.001 0.000 1.100 150 I CA 1.447 62.747 61.300 -0.000 0.000 1.374 150 I CB -0.437 37.563 38.000 -0.001 0.000 1.057 150 I HN 0.327 nan 8.210 nan 0.000 0.413 151 E N 0.457 120.659 120.200 0.003 0.000 2.160 151 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 151 E C 2.057 178.660 176.600 0.005 0.000 0.991 151 E CA 0.791 57.194 56.400 0.004 0.000 0.810 151 E CB -0.015 29.688 29.700 0.006 0.000 0.742 151 E HN 0.369 nan 8.360 nan 0.000 0.466 152 R N -0.634 119.869 120.500 0.006 0.000 2.299 152 R HA 0.040 4.380 4.340 -0.000 0.000 0.197 152 R C 1.196 177.497 176.300 0.003 0.000 0.971 152 R CA 0.842 56.946 56.100 0.006 0.000 1.030 152 R CB 0.552 30.858 30.300 0.009 0.000 0.932 152 R HN 0.327 nan 8.270 nan 0.000 0.477 153 G N -0.001 108.799 108.800 0.001 0.000 2.144 153 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.218 153 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.218 153 G C 0.339 175.236 174.900 -0.005 0.000 0.988 153 G CA 0.101 45.200 45.100 -0.002 0.000 0.659 153 G HN 0.768 nan 8.290 nan 0.000 0.522 154 G N -2.202 106.594 108.800 -0.006 0.000 2.347 154 G HA2 0.663 4.622 3.960 -0.000 0.000 0.341 154 G HA3 0.663 4.622 3.960 -0.000 0.000 0.341 154 G C 0.280 175.173 174.900 -0.012 0.000 1.287 154 G CA 1.037 46.130 45.100 -0.010 0.000 0.984 154 G HN 2.447 nan 8.290 nan 0.000 0.526 155 G N -1.795 106.993 108.800 -0.019 0.000 2.320 155 G HA2 0.875 4.835 3.960 -0.000 0.000 0.296 155 G HA3 0.875 4.835 3.960 -0.000 0.000 0.296 155 G C -0.895 173.984 174.900 -0.034 0.000 1.306 155 G CA 0.966 46.052 45.100 -0.023 0.000 0.836 155 G HN 2.440 nan 8.290 nan 0.000 0.517 156 A N -0.575 122.222 122.820 -0.038 0.000 2.449 156 A HA 0.878 5.198 4.320 -0.000 0.000 0.302 156 A C -1.019 176.542 177.584 -0.038 0.000 1.048 156 A CA -0.568 51.439 52.037 -0.051 0.000 0.708 156 A CB 1.257 20.209 19.000 -0.079 0.000 1.274 156 A HN 0.964 nan 8.150 nan 0.000 0.410 157 I N 1.469 122.018 120.570 -0.035 0.000 2.582 157 I HA 0.532 4.702 4.170 -0.000 0.000 0.292 157 I C -1.050 175.053 176.117 -0.024 0.000 1.066 157 I CA -1.049 60.238 61.300 -0.021 0.000 1.053 157 I CB 2.320 40.315 38.000 -0.009 0.000 1.241 157 I HN 0.319 nan 8.210 nan 0.000 0.421 158 V N 5.164 125.069 119.914 -0.016 0.000 2.531 158 V HA 0.408 4.528 4.120 -0.000 0.000 0.301 158 V C -0.467 175.627 176.094 0.001 0.000 1.034 158 V CA -0.790 61.504 62.300 -0.009 0.000 0.865 158 V CB 1.883 33.701 31.823 -0.008 0.000 0.995 158 V HN 0.653 nan 8.190 nan 0.000 0.424 159 N N 4.004 122.705 118.700 0.003 0.000 2.430 159 N HA 0.561 5.301 4.740 -0.000 0.000 0.292 159 N C -0.880 174.631 175.510 0.002 0.000 1.051 159 N CA -0.489 52.565 53.050 0.005 0.000 0.917 159 N CB 2.626 41.117 38.487 0.007 0.000 1.164 159 N HN 0.427 nan 8.380 nan 0.000 0.484 160 L N 1.070 122.295 121.223 0.003 0.000 2.276 160 L HA 0.245 4.585 4.340 -0.000 0.000 0.286 160 L C 1.005 177.865 176.870 -0.017 0.000 1.061 160 L CA 0.272 55.113 54.840 0.001 0.000 0.807 160 L CB 1.193 43.261 42.059 0.014 0.000 1.177 160 L HN 0.531 nan 8.230 nan 0.000 0.429 161 S N 1.740 117.424 115.700 -0.028 0.000 2.816 161 S HA 0.780 5.250 4.470 -0.000 0.000 0.253 161 S C -0.482 174.086 174.600 -0.053 0.000 1.055 161 S CA -0.207 57.954 58.200 -0.065 0.000 1.032 161 S CB 1.386 64.547 63.200 -0.065 0.000 1.270 161 S HN 0.596 nan 8.310 nan 0.000 0.587 162 S N -0.692 114.965 115.700 -0.070 0.000 2.547 162 S HA 0.429 4.899 4.470 -0.000 0.000 0.270 162 S C 0.114 174.683 174.600 -0.051 0.000 1.150 162 S CA -0.562 57.616 58.200 -0.037 0.000 0.850 162 S CB 1.005 64.229 63.200 0.039 0.000 1.118 162 S HN 0.582 nan 8.310 nan 0.000 0.461 163 L N 3.717 124.898 121.223 -0.070 0.000 2.129 163 L HA 0.110 4.450 4.340 -0.000 0.000 0.212 163 L C 2.540 179.387 176.870 -0.038 0.000 1.087 163 L CA 2.690 57.489 54.840 -0.069 0.000 0.757 163 L CB -0.939 41.043 42.059 -0.128 0.000 0.896 163 L HN 0.928 nan 8.230 nan 0.000 0.434 164 A N -1.128 121.684 122.820 -0.013 0.000 2.225 164 A HA -0.001 4.319 4.320 -0.000 0.000 0.215 164 A C 2.106 179.693 177.584 0.004 0.000 1.164 164 A CA 1.174 53.234 52.037 0.040 0.000 0.710 164 A CB -1.092 18.007 19.000 0.165 0.000 0.780 164 A HN 0.501 nan 8.150 nan 0.000 0.473 165 G N -1.758 107.014 108.800 -0.048 0.000 3.042 165 G HA2 0.161 4.121 3.960 -0.000 0.000 0.212 165 G HA3 0.161 4.121 3.960 -0.000 0.000 0.212 165 G C 1.148 176.026 174.900 -0.036 0.000 1.166 165 G CA 0.786 45.844 45.100 -0.070 0.000 0.767 165 G HN 0.591 nan 8.290 nan 0.000 0.546 166 Q N -1.037 118.752 119.800 -0.019 0.000 2.313 166 Q HA 0.316 4.656 4.340 -0.000 0.000 0.263 166 Q C -0.448 175.556 176.000 0.007 0.000 0.820 166 Q CA 0.214 56.013 55.803 -0.007 0.000 0.974 166 Q CB 1.194 29.927 28.738 -0.007 0.000 1.156 166 Q HN 0.119 nan 8.270 nan 0.000 0.517 167 V N 1.410 121.331 119.914 0.012 0.000 2.680 167 V HA 0.702 4.821 4.120 -0.000 0.000 0.309 167 V C -0.682 175.432 176.094 0.034 0.000 1.052 167 V CA -0.634 61.682 62.300 0.026 0.000 0.908 167 V CB 1.696 33.540 31.823 0.034 0.000 1.001 167 V HN 0.326 nan 8.190 nan 0.000 0.431 168 A N 4.445 127.289 122.820 0.041 0.000 2.440 168 A HA 0.640 4.960 4.320 -0.000 0.000 0.251 168 A C -0.563 177.056 177.584 0.059 0.000 1.089 168 A CA -0.121 51.945 52.037 0.049 0.000 0.779 168 A CB 0.374 19.402 19.000 0.046 0.000 1.022 168 A HN 0.782 nan 8.150 nan 0.000 0.492 169 V N 2.496 122.451 119.914 0.068 0.000 2.483 169 V HA 0.535 4.655 4.120 -0.000 0.000 0.297 169 V C 0.921 177.055 176.094 0.067 0.000 1.027 169 V CA -0.378 61.966 62.300 0.074 0.000 0.855 169 V CB 1.404 33.277 31.823 0.083 0.000 0.995 169 V HN 1.208 nan 8.190 nan 0.000 0.424 170 G N 2.377 111.211 108.800 0.056 0.000 2.305 170 G HA2 0.438 4.398 3.960 -0.000 0.000 0.243 170 G HA3 0.438 4.398 3.960 -0.000 0.000 0.243 170 G C 1.101 176.024 174.900 0.038 0.000 1.288 170 G CA 0.809 45.935 45.100 0.044 0.000 0.901 170 G HN 1.940 nan 8.290 nan 0.000 0.516 171 G N 1.217 110.039 108.800 0.037 0.000 2.194 171 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.236 171 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.236 171 G C 1.010 175.925 174.900 0.024 0.000 0.987 171 G CA 1.074 46.184 45.100 0.017 0.000 0.635 171 G HN 1.839 nan 8.290 nan 0.000 0.520 172 T N -1.382 113.214 114.554 0.071 0.000 3.243 172 T HA 0.554 4.904 4.350 -0.000 0.000 0.264 172 T C 2.014 176.828 174.700 0.189 0.000 1.000 172 T CA 0.882 63.063 62.100 0.136 0.000 0.901 172 T CB 0.651 69.629 68.868 0.185 0.000 1.083 172 T HN 1.095 nan 8.240 nan 0.000 0.559 173 G N 2.434 111.327 108.800 0.155 0.000 2.639 173 G HA2 -0.117 3.842 3.960 -0.000 0.000 0.216 173 G HA3 -0.117 3.842 3.960 -0.000 0.000 0.216 173 G C 1.789 176.799 174.900 0.184 0.000 1.267 173 G CA 0.985 46.180 45.100 0.159 0.000 0.801 173 G HN 0.721 nan 8.290 nan 0.000 0.592 174 A N -0.089 122.872 122.820 0.235 0.000 1.896 174 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 174 A C 2.281 179.899 177.584 0.057 0.000 1.206 174 A CA 2.322 54.454 52.037 0.157 0.000 0.647 174 A CB -1.036 18.072 19.000 0.180 0.000 0.828 174 A HN 0.631 nan 8.150 nan 0.000 0.455 175 Y N 0.607 120.925 120.300 0.029 0.000 2.081 175 Y HA -0.145 4.405 4.550 -0.000 0.000 0.280 175 Y C 2.563 178.456 175.900 -0.011 0.000 1.163 175 Y CA 1.920 60.023 58.100 0.005 0.000 1.135 175 Y CB -0.952 37.532 38.460 0.039 0.000 0.970 175 Y HN 0.223 nan 8.280 nan 0.000 0.498 176 G N -0.112 108.717 108.800 0.047 0.000 2.442 176 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.219 176 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.219 176 G C 1.663 176.517 174.900 -0.078 0.000 1.141 176 G CA 1.209 46.282 45.100 -0.045 0.000 0.763 176 G HN 0.471 nan 8.290 nan 0.000 0.554 177 M N 1.434 121.018 119.600 -0.028 0.000 2.117 177 M HA -0.106 4.373 4.480 -0.000 0.000 0.262 177 M C 3.025 179.263 176.300 -0.104 0.000 1.065 177 M CA 1.784 57.069 55.300 -0.025 0.000 1.114 177 M CB -0.202 32.438 32.600 0.066 0.000 1.361 177 M HN 0.444 nan 8.290 nan 0.000 0.408 178 S N 0.003 115.592 115.700 -0.184 0.000 2.383 178 S HA -0.086 4.384 4.470 -0.000 0.000 0.227 178 S C 1.872 176.350 174.600 -0.203 0.000 1.026 178 S CA 0.744 58.818 58.200 -0.209 0.000 0.981 178 S CB -0.267 62.789 63.200 -0.240 0.000 0.818 178 S HN 0.327 nan 8.310 nan 0.000 0.472 179 K N 1.650 121.880 120.400 -0.283 0.000 2.217 179 K HA 0.265 4.584 4.320 -0.000 0.000 0.202 179 K C 2.463 178.972 176.600 -0.151 0.000 1.051 179 K CA 1.016 57.142 56.287 -0.268 0.000 0.952 179 K CB -0.837 31.411 32.500 -0.421 0.000 0.736 179 K HN 0.510 nan 8.250 nan 0.000 0.453 180 A N 1.243 123.992 122.820 -0.118 0.000 1.902 180 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 180 A C 2.457 180.004 177.584 -0.062 0.000 1.181 180 A CA 1.977 53.972 52.037 -0.070 0.000 0.623 180 A CB -1.107 17.866 19.000 -0.045 0.000 0.818 180 A HN 0.359 nan 8.150 nan 0.000 0.443 181 G N -0.144 108.614 108.800 -0.070 0.000 2.462 181 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.220 181 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.220 181 G C 1.465 176.332 174.900 -0.055 0.000 1.121 181 G CA 1.138 46.200 45.100 -0.063 0.000 0.758 181 G HN 0.504 nan 8.290 nan 0.000 0.559 182 I N 0.246 120.780 120.570 -0.059 0.000 2.353 182 I HA -0.047 4.123 4.170 -0.000 0.000 0.248 182 I C 2.561 178.660 176.117 -0.029 0.000 1.119 182 I CA 0.472 61.749 61.300 -0.038 0.000 1.417 182 I CB -0.125 37.846 38.000 -0.050 0.000 1.078 182 I HN 0.133 nan 8.210 nan 0.000 0.421 183 I N 0.504 121.051 120.570 -0.038 0.000 2.208 183 I HA -0.337 3.832 4.170 -0.000 0.000 0.245 183 I C 2.631 178.735 176.117 -0.021 0.000 1.097 183 I CA 1.443 62.727 61.300 -0.028 0.000 1.363 183 I CB -0.258 37.724 38.000 -0.030 0.000 1.051 183 I HN 0.288 nan 8.210 nan 0.000 0.413 184 Q N 1.033 120.816 119.800 -0.027 0.000 2.172 184 Q HA -0.125 4.215 4.340 -0.000 0.000 0.200 184 Q C 2.137 178.123 176.000 -0.024 0.000 0.964 184 Q CA 1.255 57.042 55.803 -0.027 0.000 0.855 184 Q CB -0.299 28.418 28.738 -0.036 0.000 0.918 184 Q HN 0.500 nan 8.270 nan 0.000 0.444 185 L N -0.185 121.026 121.223 -0.021 0.000 1.997 185 L HA -0.306 4.034 4.340 -0.000 0.000 0.216 185 L C 1.969 178.847 176.870 0.013 0.000 1.074 185 L CA 2.088 56.929 54.840 0.002 0.000 0.763 185 L CB -0.509 41.568 42.059 0.030 0.000 0.890 185 L HN 0.292 nan 8.230 nan 0.000 0.434 186 S N -0.463 115.241 115.700 0.007 0.000 2.370 186 S HA -0.198 4.272 4.470 -0.000 0.000 0.226 186 S C 1.819 176.419 174.600 0.001 0.000 1.033 186 S CA 1.320 59.523 58.200 0.005 0.000 1.011 186 S CB -0.323 62.877 63.200 -0.000 0.000 0.852 186 S HN 0.463 nan 8.310 nan 0.000 0.457 187 R N 0.345 120.842 120.500 -0.004 0.000 2.066 187 R HA 0.008 4.348 4.340 -0.000 0.000 0.232 187 R C 2.359 178.656 176.300 -0.005 0.000 1.131 187 R CA 1.379 57.475 56.100 -0.006 0.000 0.955 187 R CB -0.586 29.708 30.300 -0.009 0.000 0.851 187 R HN 0.368 nan 8.270 nan 0.000 0.432 188 I N 1.026 121.592 120.570 -0.006 0.000 2.315 188 I HA -0.182 3.987 4.170 -0.000 0.000 0.248 188 I C 1.669 177.791 176.117 0.007 0.000 1.117 188 I CA 1.698 62.995 61.300 -0.006 0.000 1.404 188 I CB -0.210 37.779 38.000 -0.019 0.000 1.071 188 I HN 0.045 nan 8.210 nan 0.000 0.419 189 T N 1.101 115.665 114.554 0.017 0.000 2.674 189 T HA -0.155 4.194 4.350 -0.000 0.000 0.265 189 T C 2.024 176.730 174.700 0.009 0.000 1.039 189 T CA 1.639 63.752 62.100 0.023 0.000 1.150 189 T CB -0.787 68.099 68.868 0.030 0.000 0.864 189 T HN 0.514 nan 8.240 nan 0.000 0.427 190 A N 1.715 124.536 122.820 0.003 0.000 1.892 190 A HA 0.006 4.326 4.320 -0.000 0.000 0.218 190 A C 2.678 180.260 177.584 -0.002 0.000 1.188 190 A CA 2.233 54.268 52.037 -0.003 0.000 0.631 190 A CB -1.326 17.671 19.000 -0.006 0.000 0.822 190 A HN 0.533 nan 8.150 nan 0.000 0.447 191 A N -0.493 122.326 122.820 -0.002 0.000 1.865 191 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 191 A C 1.953 179.537 177.584 -0.000 0.000 1.191 191 A CA 1.807 53.842 52.037 -0.002 0.000 0.623 191 A CB -0.592 18.406 19.000 -0.004 0.000 0.826 191 A HN 0.644 nan 8.150 nan 0.000 0.444 192 E N -1.008 119.194 120.200 0.003 0.000 2.358 192 E HA 0.083 4.433 4.350 -0.000 0.000 0.195 192 E C 0.946 177.549 176.600 0.005 0.000 1.010 192 E CA 0.508 56.911 56.400 0.005 0.000 0.856 192 E CB 0.019 29.727 29.700 0.012 0.000 0.795 192 E HN 0.605 nan 8.360 nan 0.000 0.504 193 L N -0.402 120.823 121.223 0.003 0.000 2.966 193 L HA 0.254 4.594 4.340 -0.000 0.000 0.262 193 L C 1.998 178.866 176.870 -0.003 0.000 1.165 193 L CA -0.180 54.661 54.840 0.001 0.000 0.978 193 L CB 0.201 42.261 42.059 0.002 0.000 1.337 193 L HN -0.044 nan 8.230 nan 0.000 0.563 194 R N 1.391 121.888 120.500 -0.004 0.000 2.083 194 R HA -0.175 4.165 4.340 -0.000 0.000 0.237 194 R C 2.324 178.620 176.300 -0.007 0.000 1.137 194 R CA 2.121 58.217 56.100 -0.007 0.000 0.951 194 R CB -0.051 30.245 30.300 -0.007 0.000 0.851 194 R HN 0.395 nan 8.270 nan 0.000 0.434 195 S N -0.813 114.884 115.700 -0.004 0.000 2.507 195 S HA -0.001 4.469 4.470 -0.000 0.000 0.235 195 S C 1.546 176.144 174.600 -0.004 0.000 0.988 195 S CA 1.081 59.279 58.200 -0.004 0.000 0.944 195 S CB 0.220 63.419 63.200 -0.002 0.000 0.762 195 S HN 0.232 nan 8.310 nan 0.000 0.526 196 S N 0.626 116.323 115.700 -0.004 0.000 2.631 196 S HA 0.449 4.919 4.470 -0.000 0.000 0.217 196 S C 1.344 175.940 174.600 -0.006 0.000 0.958 196 S CA 0.306 58.504 58.200 -0.004 0.000 0.920 196 S CB -0.103 63.095 63.200 -0.003 0.000 0.776 196 S HN 1.041 nan 8.310 nan 0.000 0.517 197 G N 1.509 110.304 108.800 -0.009 0.000 2.136 197 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.242 197 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.242 197 G C -0.036 174.854 174.900 -0.017 0.000 0.989 197 G CA -0.183 44.910 45.100 -0.012 0.000 0.682 197 G HN 0.508 nan 8.290 nan 0.000 0.522 198 I N 0.512 121.073 120.570 -0.015 0.000 2.377 198 I HA 0.496 4.666 4.170 -0.000 0.000 0.293 198 I C 0.688 176.792 176.117 -0.021 0.000 0.987 198 I CA -0.869 60.420 61.300 -0.018 0.000 1.185 198 I CB 1.370 39.363 38.000 -0.011 0.000 1.341 198 I HN 0.006 nan 8.210 nan 0.000 0.455 199 R N 3.556 124.037 120.500 -0.031 0.000 2.604 199 R HA 0.666 5.006 4.340 -0.000 0.000 0.287 199 R C -0.815 175.465 176.300 -0.032 0.000 0.970 199 R CA -0.671 55.407 56.100 -0.036 0.000 0.946 199 R CB 2.129 32.395 30.300 -0.057 0.000 1.127 199 R HN 0.515 nan 8.270 nan 0.000 0.473 200 S N 1.569 117.253 115.700 -0.026 0.000 2.619 200 S HA 0.465 4.935 4.470 -0.000 0.000 0.280 200 S C -1.439 173.151 174.600 -0.017 0.000 1.150 200 S CA -0.806 57.383 58.200 -0.018 0.000 0.978 200 S CB 0.813 64.011 63.200 -0.004 0.000 1.041 200 S HN 0.605 nan 8.310 nan 0.000 0.485 201 N N 1.671 120.361 118.700 -0.018 0.000 2.329 201 N HA 0.452 5.192 4.740 -0.000 0.000 0.282 201 N C -1.497 174.011 175.510 -0.004 0.000 1.198 201 N CA -0.555 52.489 53.050 -0.011 0.000 0.790 201 N CB 2.272 40.749 38.487 -0.016 0.000 1.579 201 N HN 0.504 nan 8.380 nan 0.000 0.475 202 T N 1.148 115.703 114.554 0.001 0.000 2.824 202 T HA 0.392 4.742 4.350 -0.000 0.000 0.280 202 T C -0.260 174.444 174.700 0.008 0.000 0.995 202 T CA -0.445 61.655 62.100 0.000 0.000 1.009 202 T CB 1.255 70.119 68.868 -0.006 0.000 0.955 202 T HN 0.215 nan 8.240 nan 0.000 0.452 203 L N 3.947 125.175 121.223 0.008 0.000 2.282 203 L HA 0.577 4.917 4.340 -0.000 0.000 0.288 203 L C -1.308 175.564 176.870 0.003 0.000 1.033 203 L CA -0.778 54.071 54.840 0.015 0.000 0.807 203 L CB 0.766 42.839 42.059 0.023 0.000 1.209 203 L HN 0.470 nan 8.230 nan 0.000 0.423 204 L N 8.510 129.733 121.223 0.001 0.000 2.371 204 L HA 0.510 4.850 4.340 -0.000 0.000 0.262 204 L C -2.093 174.765 176.870 -0.019 0.000 1.054 204 L CA -1.449 53.382 54.840 -0.015 0.000 0.924 204 L CB 0.721 42.771 42.059 -0.016 0.000 1.295 204 L HN 0.500 nan 8.230 nan 0.000 0.441 205 P HA 0.241 nan 4.420 nan 0.000 0.274 205 P C -0.186 177.052 177.300 -0.103 0.000 1.231 205 P CA -0.228 62.851 63.100 -0.035 0.000 0.790 205 P CB 2.133 33.825 31.700 -0.013 0.000 0.951 206 A N 2.285 125.010 122.820 -0.157 0.000 2.179 206 A HA 0.357 4.677 4.320 -0.000 0.000 0.224 206 A C 0.075 177.325 177.584 -0.557 0.000 1.759 206 A CA 0.625 52.401 52.037 -0.436 0.000 0.688 206 A CB -0.493 18.256 19.000 -0.419 0.000 1.342 206 A HN 0.462 nan 8.150 nan 0.000 0.543 207 F N 0.425 120.378 119.950 0.005 0.000 2.382 207 F HA 0.580 5.107 4.527 -0.000 0.000 0.361 207 F C -0.488 175.311 175.800 -0.002 0.000 1.109 207 F CA -0.703 57.296 58.000 -0.002 0.000 1.031 207 F CB 1.786 40.774 39.000 -0.020 0.000 1.234 207 F HN -0.014 nan 8.300 nan 0.000 0.445 208 V N 1.467 121.468 119.914 0.145 0.000 2.769 208 V HA 0.303 4.423 4.120 -0.000 0.000 0.312 208 V C -0.534 175.607 176.094 0.079 0.000 1.061 208 V CA -0.951 61.403 62.300 0.089 0.000 0.931 208 V CB 2.268 34.123 31.823 0.053 0.000 1.010 208 V HN 0.468 nan 8.190 nan 0.000 0.433 209 D N 3.625 124.060 120.400 0.059 0.000 2.470 209 D HA 0.326 4.966 4.640 -0.000 0.000 0.226 209 D C 0.034 176.356 176.300 0.038 0.000 1.196 209 D CA 0.345 54.372 54.000 0.046 0.000 0.979 209 D CB 0.300 41.120 40.800 0.034 0.000 1.059 209 D HN 0.880 nan 8.370 nan 0.000 0.515 210 T N 0.557 115.134 114.554 0.039 0.000 2.900 210 T HA 0.461 4.811 4.350 -0.000 0.000 0.303 210 T C -2.253 172.464 174.700 0.028 0.000 1.142 210 T CA -1.613 60.506 62.100 0.032 0.000 1.007 210 T CB 2.049 70.937 68.868 0.033 0.000 1.156 210 T HN -0.180 nan 8.240 nan 0.000 0.490 211 P HA -0.052 nan 4.420 nan 0.000 0.218 211 P C 1.742 179.051 177.300 0.016 0.000 1.148 211 P CA 0.890 64.001 63.100 0.018 0.000 0.822 211 P CB -0.026 31.683 31.700 0.016 0.000 0.784 212 M N -0.722 118.889 119.600 0.018 0.000 2.108 212 M HA -0.251 4.229 4.480 -0.000 0.000 0.261 212 M C 1.921 178.218 176.300 -0.005 0.000 1.066 212 M CA 1.896 57.203 55.300 0.012 0.000 1.107 212 M CB -0.352 32.263 32.600 0.025 0.000 1.356 212 M HN -0.076 nan 8.290 nan 0.000 0.406 213 Q N -0.909 118.896 119.800 0.008 0.000 2.389 213 Q HA -0.129 4.211 4.340 -0.000 0.000 0.204 213 Q C 1.883 177.897 176.000 0.024 0.000 0.944 213 Q CA 0.625 56.433 55.803 0.009 0.000 0.908 213 Q CB 0.171 28.936 28.738 0.044 0.000 1.002 213 Q HN 0.484 nan 8.270 nan 0.000 0.493 214 Q N -0.195 119.619 119.800 0.025 0.000 2.167 214 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 214 Q C 1.889 177.900 176.000 0.019 0.000 0.970 214 Q CA 1.764 57.584 55.803 0.029 0.000 0.855 214 Q CB -0.234 28.517 28.738 0.022 0.000 0.911 214 Q HN 0.410 nan 8.270 nan 0.000 0.438 215 T N -0.242 114.314 114.554 0.004 0.000 2.665 215 T HA -0.223 4.127 4.350 -0.000 0.000 0.268 215 T C 1.838 176.533 174.700 -0.007 0.000 1.035 215 T CA 1.473 63.569 62.100 -0.006 0.000 1.151 215 T CB -0.626 68.232 68.868 -0.016 0.000 0.862 215 T HN 0.371 nan 8.240 nan 0.000 0.438 216 A N 1.800 124.609 122.820 -0.017 0.000 1.877 216 A HA 0.042 4.362 4.320 -0.000 0.000 0.216 216 A C 2.326 179.934 177.584 0.040 0.000 1.186 216 A CA 1.528 53.552 52.037 -0.021 0.000 0.620 216 A CB -0.791 18.177 19.000 -0.054 0.000 0.822 216 A HN 0.507 nan 8.150 nan 0.000 0.443 217 M N -0.091 119.553 119.600 0.074 0.000 2.686 217 M HA 0.006 4.486 4.480 -0.000 0.000 0.246 217 M C 2.053 178.486 176.300 0.221 0.000 1.096 217 M CA 0.583 55.962 55.300 0.133 0.000 1.076 217 M CB -0.259 32.418 32.600 0.129 0.000 1.504 217 M HN 0.490 nan 8.290 nan 0.000 0.524 218 A N 0.488 123.387 122.820 0.131 0.000 2.070 218 A HA -0.036 4.284 4.320 -0.000 0.000 0.220 218 A C 1.332 179.047 177.584 0.219 0.000 1.159 218 A CA 0.602 52.700 52.037 0.102 0.000 0.656 218 A CB -0.477 18.529 19.000 0.010 0.000 0.800 218 A HN 0.459 nan 8.150 nan 0.000 0.453 219 M N 0.370 120.082 119.600 0.186 0.000 2.620 219 M HA -0.005 4.474 4.480 -0.000 0.000 0.378 219 M C -1.230 175.251 176.300 0.303 0.000 1.764 219 M CA 0.959 56.362 55.300 0.173 0.000 1.103 219 M CB -0.655 31.992 32.600 0.078 0.000 2.145 219 M HN 0.354 nan 8.290 nan 0.000 0.473 220 F N 1.505 121.446 119.950 -0.014 0.000 2.460 220 F HA 0.337 4.864 4.527 -0.000 0.000 0.341 220 F C 0.697 176.490 175.800 -0.011 0.000 1.130 220 F CA -0.672 57.319 58.000 -0.014 0.000 0.962 220 F CB 1.002 39.992 39.000 -0.015 0.000 1.171 220 F HN 0.634 nan 8.300 nan 0.000 0.436 221 D N 1.916 122.301 120.400 -0.025 0.000 2.440 221 D HA 0.432 5.072 4.640 -0.000 0.000 0.269 221 D C 0.951 177.255 176.300 0.008 0.000 1.249 221 D CA -0.224 53.767 54.000 -0.015 0.000 1.055 221 D CB 0.333 41.097 40.800 -0.061 0.000 1.104 221 D HN 0.736 nan 8.370 nan 0.000 0.561 222 G N -1.183 107.618 108.800 0.001 0.000 3.316 222 G HA2 0.609 4.569 3.960 -0.000 0.000 0.255 222 G HA3 0.609 4.569 3.960 -0.000 0.000 0.255 222 G C 0.032 174.930 174.900 -0.003 0.000 0.880 222 G CA 1.028 46.134 45.100 0.011 0.000 1.956 222 G HN 1.516 nan 8.290 nan 0.000 0.634 223 A N 1.041 123.857 122.820 -0.007 0.000 2.601 223 A HA 0.422 4.741 4.320 -0.000 0.000 0.303 223 A C -0.122 177.436 177.584 -0.042 0.000 1.004 223 A CA -0.553 51.468 52.037 -0.027 0.000 0.742 223 A CB 0.252 19.221 19.000 -0.051 0.000 1.250 223 A HN 0.167 nan 8.150 nan 0.000 0.406 224 L N 1.684 122.896 121.223 -0.018 0.000 2.607 224 L HA 0.204 4.543 4.340 -0.000 0.000 0.228 224 L C 1.719 178.577 176.870 -0.020 0.000 1.123 224 L CA 1.584 56.440 54.840 0.027 0.000 0.890 224 L CB -1.349 40.742 42.059 0.054 0.000 1.103 224 L HN 1.023 nan 8.230 nan 0.000 0.468 229 A N 2.744 125.241 122.820 -0.538 0.000 1.848 229 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 229 A C 2.356 179.783 177.584 -0.261 0.000 1.220 229 A CA 2.493 54.334 52.037 -0.327 0.000 0.645 229 A CB -0.691 18.208 19.000 -0.169 0.000 0.842 229 A HN 0.904 nan 8.150 nan 0.000 0.451 230 R N -0.251 120.140 120.500 -0.181 0.000 2.115 230 R HA -0.211 4.129 4.340 -0.000 0.000 0.239 230 R C 2.577 178.777 176.300 -0.166 0.000 1.133 230 R CA 2.859 58.883 56.100 -0.126 0.000 0.935 230 R CB -0.418 29.849 30.300 -0.056 0.000 0.853 230 R HN 0.700 nan 8.270 nan 0.000 0.433 231 S N -0.185 115.415 115.700 -0.166 0.000 2.414 231 S HA -0.164 4.305 4.470 -0.000 0.000 0.227 231 S C 2.110 176.597 174.600 -0.188 0.000 1.022 231 S CA 0.979 59.088 58.200 -0.151 0.000 0.958 231 S CB -0.356 62.776 63.200 -0.114 0.000 0.797 231 S HN 0.504 nan 8.310 nan 0.000 0.493 232 M N 1.497 120.959 119.600 -0.231 0.000 2.082 232 M HA -0.116 4.364 4.480 -0.000 0.000 0.258 232 M C 2.015 178.096 176.300 -0.366 0.000 1.071 232 M CA 2.098 57.242 55.300 -0.260 0.000 1.103 232 M CB -0.460 31.969 32.600 -0.285 0.000 1.307 232 M HN 0.375 nan 8.290 nan 0.000 0.409 233 I N 0.402 120.675 120.570 -0.496 0.000 2.226 233 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 233 I C 2.692 178.585 176.117 -0.373 0.000 1.100 233 I CA 1.149 62.061 61.300 -0.646 0.000 1.374 233 I CB -0.674 36.956 38.000 -0.616 0.000 1.057 233 I HN 0.479 nan 8.210 nan 0.000 0.413 234 A N 0.745 123.405 122.820 -0.267 0.000 1.877 234 A HA -0.246 4.074 4.320 -0.000 0.000 0.216 234 A C 2.440 179.881 177.584 -0.238 0.000 1.186 234 A CA 1.779 53.691 52.037 -0.208 0.000 0.620 234 A CB -0.632 18.279 19.000 -0.148 0.000 0.822 234 A HN 0.340 nan 8.150 nan 0.000 0.443 235 R N -1.148 119.224 120.500 -0.214 0.000 2.073 235 R HA -0.119 4.220 4.340 -0.000 0.000 0.234 235 R C 1.884 177.979 176.300 -0.342 0.000 1.134 235 R CA 1.631 57.618 56.100 -0.187 0.000 0.952 235 R CB -0.310 29.937 30.300 -0.088 0.000 0.850 235 R HN 0.388 nan 8.270 nan 0.000 0.433 236 L N 0.440 121.473 121.223 -0.318 0.000 2.049 236 L HA -0.027 4.313 4.340 -0.000 0.000 0.203 236 L C 2.345 178.891 176.870 -0.541 0.000 1.074 236 L CA 1.810 56.437 54.840 -0.356 0.000 0.749 236 L CB -0.746 41.279 42.059 -0.057 0.000 0.907 236 L HN 0.293 nan 8.230 nan 0.000 0.439 237 Q N -2.234 117.372 119.800 -0.323 0.000 2.392 237 Q HA 0.171 4.511 4.340 -0.000 0.000 0.219 237 Q C 1.348 177.191 176.000 -0.262 0.000 0.895 237 Q CA 0.730 56.412 55.803 -0.201 0.000 0.929 237 Q CB 0.559 29.319 28.738 0.036 0.000 1.077 237 Q HN 0.508 nan 8.270 nan 0.000 0.532 238 G N 1.408 110.022 108.800 -0.310 0.000 2.527 238 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.218 238 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.218 238 G C 0.164 174.975 174.900 -0.148 0.000 1.177 238 G CA 0.184 45.143 45.100 -0.235 0.000 0.695 238 G HN 0.475 nan 8.290 nan 0.000 0.517 239 R N -1.549 118.884 120.500 -0.112 0.000 2.733 239 R HA 0.740 5.080 4.340 -0.000 0.000 0.272 239 R C -0.457 175.814 176.300 -0.048 0.000 1.029 239 R CA -0.878 55.175 56.100 -0.078 0.000 0.888 239 R CB 0.568 30.837 30.300 -0.053 0.000 1.251 239 R HN 0.437 nan 8.270 nan 0.000 0.464 240 M N 1.796 121.375 119.600 -0.034 0.000 2.239 240 M HA 0.360 4.840 4.480 -0.000 0.000 0.348 240 M C -0.513 175.801 176.300 0.024 0.000 1.239 240 M CA 0.350 55.654 55.300 0.006 0.000 1.114 240 M CB 1.125 33.727 32.600 0.004 0.000 1.641 240 M HN 0.748 nan 8.290 nan 0.000 0.453 241 A N 4.264 127.116 122.820 0.054 0.000 2.327 241 A HA 0.757 5.077 4.320 -0.000 0.000 0.283 241 A C -0.338 177.268 177.584 0.037 0.000 1.127 241 A CA -0.401 51.662 52.037 0.043 0.000 0.810 241 A CB 0.076 19.108 19.000 0.054 0.000 1.066 241 A HN 1.061 nan 8.150 nan 0.000 0.492 242 A N 3.606 126.441 122.820 0.026 0.000 2.331 242 A HA 0.636 4.956 4.320 -0.000 0.000 0.283 242 A C -1.417 176.183 177.584 0.026 0.000 1.142 242 A CA -1.593 50.459 52.037 0.024 0.000 0.812 242 A CB 0.098 19.108 19.000 0.017 0.000 1.074 242 A HN 0.576 nan 8.150 nan 0.000 0.497 243 P HA -0.193 nan 4.420 nan 0.000 0.216 243 P C 0.782 178.098 177.300 0.026 0.000 1.150 243 P CA 1.440 64.557 63.100 0.027 0.000 0.843 243 P CB 0.228 31.944 31.700 0.026 0.000 0.787 244 E N 0.201 120.415 120.200 0.023 0.000 2.130 244 E HA -0.198 4.152 4.350 -0.000 0.000 0.196 244 E C 1.903 178.518 176.600 0.025 0.000 0.998 244 E CA 1.210 57.623 56.400 0.022 0.000 0.806 244 E CB -0.847 28.864 29.700 0.017 0.000 0.738 244 E HN 0.485 nan 8.360 nan 0.000 0.459 245 E N -0.598 119.615 120.200 0.023 0.000 2.268 245 E HA -0.116 4.234 4.350 -0.000 0.000 0.195 245 E C 1.527 178.144 176.600 0.028 0.000 0.995 245 E CA 0.682 57.095 56.400 0.022 0.000 0.836 245 E CB 0.017 29.728 29.700 0.018 0.000 0.763 245 E HN 0.234 nan 8.360 nan 0.000 0.491 246 M N -0.246 119.372 119.600 0.031 0.000 2.394 246 M HA 0.085 4.565 4.480 -0.000 0.000 0.266 246 M C 2.294 178.620 176.300 0.042 0.000 1.098 246 M CA 0.645 55.965 55.300 0.035 0.000 1.149 246 M CB -0.672 31.946 32.600 0.031 0.000 1.369 246 M HN 0.072 nan 8.290 nan 0.000 0.450 247 A N 0.412 123.256 122.820 0.040 0.000 1.930 247 A HA 0.040 4.360 4.320 -0.000 0.000 0.217 247 A C 2.376 179.996 177.584 0.060 0.000 1.175 247 A CA 1.833 53.896 52.037 0.043 0.000 0.627 247 A CB -1.362 17.659 19.000 0.035 0.000 0.815 247 A HN 0.487 nan 8.150 nan 0.000 0.443 248 G N 0.073 108.911 108.800 0.064 0.000 2.432 248 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.219 248 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.219 248 G C 1.473 176.451 174.900 0.129 0.000 1.135 248 G CA 1.140 46.294 45.100 0.090 0.000 0.767 248 G HN 0.509 nan 8.290 nan 0.000 0.550 249 I N 0.255 120.889 120.570 0.106 0.000 2.233 249 I HA -0.098 4.072 4.170 -0.000 0.000 0.243 249 I C 2.707 178.926 176.117 0.169 0.000 1.093 249 I CA 0.333 61.722 61.300 0.148 0.000 1.380 249 I CB -0.432 37.626 38.000 0.097 0.000 1.067 249 I HN -0.013 nan 8.210 nan 0.000 0.413 250 V N 0.707 120.679 119.914 0.096 0.000 2.332 250 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 250 V C 2.462 178.576 176.094 0.032 0.000 1.055 250 V CA 1.610 63.943 62.300 0.055 0.000 1.038 250 V CB -0.433 31.410 31.823 0.034 0.000 0.651 250 V HN 0.252 nan 8.190 nan 0.000 0.450 251 V N -0.717 119.232 119.914 0.057 0.000 2.453 251 V HA -0.207 3.913 4.120 -0.000 0.000 0.247 251 V C 2.131 178.199 176.094 -0.043 0.000 1.048 251 V CA 2.105 64.418 62.300 0.022 0.000 1.049 251 V CB -0.634 31.236 31.823 0.079 0.000 0.672 251 V HN 0.602 nan 8.190 nan 0.000 0.457 252 F N 0.818 120.723 119.950 -0.076 0.000 2.065 252 F HA -0.235 4.291 4.527 -0.001 0.000 0.298 252 F C 1.986 177.697 175.800 -0.148 0.000 1.112 252 F CA 1.892 59.810 58.000 -0.137 0.000 1.212 252 F CB -0.448 38.552 39.000 0.001 0.000 0.975 252 F HN 0.057 nan 8.300 nan 0.000 0.476 253 L N -0.154 120.871 121.223 -0.330 0.000 2.275 253 L HA -0.183 4.157 4.340 -0.000 0.000 0.215 253 L C 2.218 178.889 176.870 -0.332 0.000 1.119 253 L CA 0.794 55.389 54.840 -0.409 0.000 0.790 253 L CB -0.540 41.455 42.059 -0.107 0.000 0.919 253 L HN 0.277 nan 8.230 nan 0.000 0.443 254 L N -1.132 119.939 121.223 -0.253 0.000 2.509 254 L HA 0.033 4.372 4.340 -0.000 0.000 0.222 254 L C 1.531 178.259 176.870 -0.236 0.000 1.123 254 L CA -0.167 54.559 54.840 -0.190 0.000 0.856 254 L CB -0.095 41.892 42.059 -0.120 0.000 0.985 254 L HN 0.258 nan 8.230 nan 0.000 0.456 255 S N -1.852 113.628 115.700 -0.367 0.000 2.669 255 S HA 0.126 4.596 4.470 -0.000 0.000 0.270 255 S C 0.645 175.063 174.600 -0.303 0.000 1.225 255 S CA -0.690 57.286 58.200 -0.373 0.000 0.991 255 S CB 1.246 64.038 63.200 -0.680 0.000 0.987 255 S HN 0.021 nan 8.310 nan 0.000 0.552 256 D N 0.347 120.636 120.400 -0.185 0.000 2.312 256 D HA 0.022 4.662 4.640 -0.000 0.000 0.211 256 D C 0.748 176.994 176.300 -0.090 0.000 0.964 256 D CA 0.696 54.629 54.000 -0.111 0.000 0.877 256 D CB -0.371 40.402 40.800 -0.046 0.000 0.924 256 D HN 0.565 nan 8.370 nan 0.000 0.515 257 D N 0.091 120.440 120.400 -0.085 0.000 2.351 257 D HA -0.054 4.586 4.640 -0.000 0.000 0.216 257 D C 1.209 177.454 176.300 -0.091 0.000 0.968 257 D CA 0.471 54.487 54.000 0.027 0.000 0.899 257 D CB -0.012 40.953 40.800 0.275 0.000 0.907 257 D HN 0.139 nan 8.370 nan 0.000 0.514 258 A N 0.021 122.625 122.820 -0.359 0.000 2.545 258 A HA 0.172 4.492 4.320 -0.000 0.000 0.277 258 A C 1.889 179.359 177.584 -0.189 0.000 1.301 258 A CA 0.166 51.965 52.037 -0.396 0.000 0.935 258 A CB -0.176 18.390 19.000 -0.723 0.000 1.093 258 A HN 0.103 nan 8.150 nan 0.000 0.519 259 S N -0.324 115.306 115.700 -0.116 0.000 2.402 259 S HA -0.166 4.304 4.470 -0.000 0.000 0.233 259 S C 1.441 176.012 174.600 -0.048 0.000 1.030 259 S CA 1.355 59.512 58.200 -0.071 0.000 1.003 259 S CB -0.349 62.827 63.200 -0.040 0.000 0.813 259 S HN 0.388 nan 8.310 nan 0.000 0.477 260 M N 0.943 120.524 119.600 -0.031 0.000 2.431 260 M HA 0.452 4.932 4.480 -0.000 0.000 0.237 260 M C -0.311 175.982 176.300 -0.012 0.000 1.130 260 M CA 0.072 55.365 55.300 -0.012 0.000 1.002 260 M CB -0.566 32.039 32.600 0.008 0.000 1.524 260 M HN 0.308 nan 8.290 nan 0.000 0.482 261 I N -0.108 120.441 120.570 -0.036 0.000 2.328 261 I HA 0.286 4.456 4.170 -0.000 0.000 0.287 261 I C 0.101 176.194 176.117 -0.039 0.000 1.012 261 I CA -0.237 61.047 61.300 -0.027 0.000 1.195 261 I CB 1.488 39.472 38.000 -0.028 0.000 1.350 261 I HN -0.119 nan 8.210 nan 0.000 0.464 262 T N 3.613 118.155 114.554 -0.020 0.000 2.982 262 T HA 0.531 4.881 4.350 -0.000 0.000 0.321 262 T C 0.387 175.081 174.700 -0.009 0.000 1.229 262 T CA 0.241 62.328 62.100 -0.021 0.000 1.044 262 T CB 1.456 70.311 68.868 -0.023 0.000 1.184 262 T HN 0.952 nan 8.240 nan 0.000 0.477 263 G N 2.682 111.477 108.800 -0.008 0.000 2.198 263 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.260 263 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.260 263 G C 0.228 175.128 174.900 0.000 0.000 1.025 263 G CA 0.908 46.006 45.100 -0.004 0.000 0.769 263 G HN 1.373 nan 8.290 nan 0.000 0.507 264 T N -2.732 111.824 114.554 0.003 0.000 2.944 264 T HA 0.692 5.042 4.350 -0.000 0.000 0.284 264 T C 0.031 174.738 174.700 0.011 0.000 1.010 264 T CA 0.136 62.243 62.100 0.011 0.000 1.025 264 T CB 2.281 71.162 68.868 0.022 0.000 1.079 264 T HN 0.295 nan 8.240 nan 0.000 0.516 265 T N 2.647 117.210 114.554 0.014 0.000 2.801 265 T HA 0.335 4.685 4.350 -0.000 0.000 0.306 265 T C -0.342 174.371 174.700 0.023 0.000 1.020 265 T CA -0.398 61.710 62.100 0.012 0.000 0.948 265 T CB 0.971 69.843 68.868 0.007 0.000 0.962 265 T HN 0.691 nan 8.240 nan 0.000 0.465 266 Q N 4.373 124.190 119.800 0.029 0.000 2.323 266 Q HA 0.249 4.589 4.340 -0.000 0.000 0.257 266 Q C -0.520 175.498 176.000 0.031 0.000 1.022 266 Q CA -0.334 55.494 55.803 0.042 0.000 0.919 266 Q CB 0.095 28.872 28.738 0.064 0.000 1.220 266 Q HN 0.482 nan 8.270 nan 0.000 0.427 267 I N 3.678 124.266 120.570 0.030 0.000 2.312 267 I HA 0.332 4.502 4.170 -0.000 0.000 0.291 267 I C -0.026 176.107 176.117 0.027 0.000 1.031 267 I CA -0.290 61.025 61.300 0.024 0.000 1.293 267 I CB 0.480 38.498 38.000 0.030 0.000 1.403 267 I HN 0.760 nan 8.210 nan 0.000 0.484 268 A N 5.491 128.323 122.820 0.019 0.000 3.201 268 A HA 0.337 4.657 4.320 -0.000 0.000 0.312 268 A C 0.419 178.012 177.584 0.016 0.000 1.011 268 A CA -0.495 51.554 52.037 0.020 0.000 0.987 268 A CB -0.427 18.586 19.000 0.022 0.000 1.060 268 A HN 0.684 nan 8.150 nan 0.000 0.505 269 D N -0.778 119.636 120.400 0.023 0.000 2.402 269 D HA 0.203 4.843 4.640 -0.000 0.000 0.216 269 D C 1.051 177.378 176.300 0.045 0.000 1.128 269 D CA 0.360 54.374 54.000 0.024 0.000 0.833 269 D CB -0.321 40.493 40.800 0.024 0.000 0.971 269 D HN 0.803 nan 8.370 nan 0.000 0.503 270 G N 0.255 109.076 108.800 0.035 0.000 2.233 270 G HA2 -0.142 3.817 3.960 -0.000 0.000 0.270 270 G HA3 -0.142 3.817 3.960 -0.000 0.000 0.270 270 G C 1.201 176.121 174.900 0.033 0.000 1.011 270 G CA 0.678 45.791 45.100 0.021 0.000 0.762 270 G HN 1.417 nan 8.290 nan 0.000 0.511 271 G N -2.866 105.992 108.800 0.096 0.000 2.195 271 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.224 271 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.224 271 G C 1.368 176.474 174.900 0.342 0.000 0.990 271 G CA 1.291 46.522 45.100 0.218 0.000 0.639 271 G HN 1.411 nan 8.290 nan 0.000 0.514 272 T N 1.170 115.834 114.554 0.183 0.000 2.624 272 T HA -0.265 4.085 4.350 -0.000 0.000 0.266 272 T C 2.277 177.199 174.700 0.371 0.000 1.050 272 T CA 2.261 64.488 62.100 0.212 0.000 1.163 272 T CB -0.299 68.662 68.868 0.155 0.000 0.861 272 T HN 1.237 nan 8.240 nan 0.000 0.443 273 I N -1.149 119.566 120.570 0.241 0.000 3.875 273 I HA 0.551 4.721 4.170 -0.000 0.000 0.329 273 I C 2.062 178.264 176.117 0.142 0.000 1.295 273 I CA 0.040 61.447 61.300 0.177 0.000 1.129 273 I CB -0.118 37.944 38.000 0.103 0.000 1.008 273 I HN 0.062 nan 8.210 nan 0.000 0.413 274 A N 1.139 124.074 122.820 0.191 0.000 2.067 274 A HA 0.659 4.979 4.320 -0.000 0.000 0.217 274 A C 1.319 178.890 177.584 -0.022 0.000 1.156 274 A CA 0.842 52.939 52.037 0.101 0.000 0.683 274 A CB -0.264 18.820 19.000 0.140 0.000 0.808 274 A HN 0.614 nan 8.150 nan 0.000 0.455 275 A N -1.361 121.389 122.820 -0.116 0.000 2.564 275 A HA 0.673 4.993 4.320 -0.000 0.000 0.288 275 A C -1.018 176.290 177.584 -0.460 0.000 1.164 275 A CA -0.638 51.105 52.037 -0.489 0.000 0.712 275 A CB 0.482 18.801 19.000 -1.135 0.000 1.303 275 A HN 0.213 nan 8.150 nan 0.000 0.418 276 L N 1.257 122.222 121.223 -0.430 0.000 2.295 276 L HA 0.290 4.630 4.340 -0.000 0.000 0.288 276 L C -0.737 175.972 176.870 -0.270 0.000 1.079 276 L CA 0.031 54.731 54.840 -0.234 0.000 0.830 276 L CB -0.026 41.950 42.059 -0.139 0.000 1.200 276 L HN 0.749 nan 8.230 nan 0.000 0.438 277 W N 0.000 121.307 121.300 0.011 0.000 2.388 277 W HA 0.000 4.660 4.660 -0.001 0.000 0.303 277 W CA 0.000 57.349 57.345 0.007 0.000 1.226 277 W CB 0.000 29.467 29.460 0.011 0.000 1.126 277 W HN 0.000 nan 8.180 nan 0.000 0.535