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 3iwa_1_A DATA FIRST_RESID 3 DATA SEQUENCE KHVVVIGAVA LGPKAACRFK RLDPEAHVTM IDQAXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXVEA LVETRAHAID RAAHTVEIEN DATA SEQUENCE LRTGERRTLK YDKLVLALGS KANRPPVEGM DLAGVTPVTN LDEAEFVQHA DATA SEQUENCE ISAGEVSKAV IVGGGFIGLE MAVSLADMWG IDTTVVELAD QIMPGFTSKS DATA SEQUENCE LSQMLRHDLE KNDVVVHTGE KVVRLEGENG KVARVITDKR TLDADLVILA DATA SEQUENCE AGVSPNTQLA RDAGLELDPR GAIIVDTRMR TSDPDIFAGG DCVTIPNLVT DATA SEQUENCE GKPGFFPLGS MANRQGRVIG TNLADGDATF PGAVGSWAVK LFEGSASGAG DATA SEQUENCE LTVEGALREG YDAVNVHVEQ XXXXXXXXXX XIMTLQLVVD RPTRRVLGIQ DATA SEQUENCE GFSTLGDALT ARINAVATML ASKPTVEDIS NAEVVXXXXX XXXMDIVNVA DATA SEQUENCE GNVADNVLA 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.597 176.600 -0.005 0.000 0.988 3 K CA 0.000 56.333 56.287 0.077 0.000 0.838 3 K CB 0.000 32.621 32.500 0.202 0.000 1.064 4 H N 1.667 120.830 119.070 0.154 0.000 2.488 4 H HA 0.351 4.906 4.556 -0.003 0.000 0.322 4 H C -0.631 174.801 175.328 0.173 0.000 1.078 4 H CA -0.602 55.565 56.048 0.200 0.000 1.260 4 H CB 1.731 31.614 29.762 0.201 0.000 1.425 4 H HN 0.085 nan 8.280 nan 0.000 0.471 5 V N 4.694 124.734 119.914 0.210 0.000 2.495 5 V HA 0.185 4.303 4.120 -0.003 0.000 0.298 5 V C 0.035 176.184 176.094 0.092 0.000 1.031 5 V CA -0.763 61.579 62.300 0.069 0.000 0.871 5 V CB 2.234 33.920 31.823 -0.227 0.000 0.988 5 V HN 0.442 nan 8.190 nan 0.000 0.432 6 V N 5.383 125.326 119.914 0.049 0.000 2.435 6 V HA 0.531 4.649 4.120 -0.003 0.000 0.290 6 V C -0.316 175.745 176.094 -0.056 0.000 1.030 6 V CA -0.508 61.803 62.300 0.018 0.000 0.881 6 V CB 2.017 33.855 31.823 0.025 0.000 0.983 6 V HN 0.598 nan 8.190 nan 0.000 0.445 7 V N 6.375 126.272 119.914 -0.028 0.000 2.444 7 V HA 0.502 4.621 4.120 -0.003 0.000 0.294 7 V C -0.299 175.777 176.094 -0.029 0.000 1.022 7 V CA -0.395 61.881 62.300 -0.040 0.000 0.850 7 V CB 1.792 33.599 31.823 -0.027 0.000 0.992 7 V HN 0.676 nan 8.190 nan 0.000 0.426 8 I N 4.614 125.160 120.570 -0.040 0.000 2.328 8 I HA 0.759 4.928 4.170 -0.003 0.000 0.287 8 I C 0.607 176.710 176.117 -0.022 0.000 1.012 8 I CA 0.014 61.297 61.300 -0.029 0.000 1.195 8 I CB 1.412 39.390 38.000 -0.037 0.000 1.350 8 I HN 0.872 nan 8.210 nan 0.000 0.464 9 G N 4.665 113.456 108.800 -0.016 0.000 2.885 9 G HA2 0.242 4.201 3.960 -0.003 0.000 0.685 9 G HA3 0.242 4.201 3.960 -0.003 0.000 0.685 9 G C -1.092 173.798 174.900 -0.017 0.000 1.216 9 G CA -0.466 44.625 45.100 -0.016 0.000 0.790 9 G HN 0.886 nan 8.290 nan 0.000 0.631 10 A N 1.709 124.518 122.820 -0.019 0.000 2.328 10 A HA 0.934 5.252 4.320 -0.003 0.000 0.318 10 A C 0.875 178.444 177.584 -0.024 0.000 1.347 10 A CA 0.317 52.343 52.037 -0.020 0.000 0.842 10 A CB 0.741 19.729 19.000 -0.019 0.000 1.148 10 A HN 2.283 nan 8.150 nan 0.000 0.499 11 V N -0.066 119.836 119.914 -0.021 0.000 6.976 11 V HA 0.813 4.932 4.120 -0.003 0.000 0.265 11 V C 1.597 177.680 176.094 -0.019 0.000 1.690 11 V CA 0.390 62.678 62.300 -0.020 0.000 0.585 11 V CB 0.061 31.874 31.823 -0.016 0.000 1.621 11 V HN 0.791 nan 8.190 nan 0.000 0.353 12 A N -0.782 122.027 122.820 -0.018 0.000 1.924 12 A HA 0.242 4.560 4.320 -0.003 0.000 0.211 12 A C 1.972 179.540 177.584 -0.026 0.000 1.198 12 A CA 1.265 53.291 52.037 -0.019 0.000 0.657 12 A CB -0.656 18.333 19.000 -0.018 0.000 0.852 12 A HN 0.777 nan 8.150 nan 0.000 0.454 13 L N 0.144 121.348 121.223 -0.032 0.000 2.012 13 L HA -0.086 4.253 4.340 -0.003 0.000 0.210 13 L C 2.433 179.279 176.870 -0.040 0.000 1.073 13 L CA 2.039 56.853 54.840 -0.044 0.000 0.748 13 L CB -0.592 41.438 42.059 -0.050 0.000 0.891 13 L HN 0.369 nan 8.230 nan 0.000 0.431 14 G N -0.377 108.405 108.800 -0.030 0.000 2.511 14 G HA2 -0.223 3.736 3.960 -0.003 0.000 0.216 14 G HA3 -0.223 3.736 3.960 -0.003 0.000 0.216 14 G C -0.658 174.231 174.900 -0.018 0.000 1.218 14 G CA 0.976 46.060 45.100 -0.027 0.000 0.788 14 G HN 0.363 nan 8.290 nan 0.000 0.560 15 P HA -0.113 nan 4.420 nan 0.000 0.216 15 P C 1.698 178.996 177.300 -0.003 0.000 1.153 15 P CA 1.753 64.852 63.100 -0.002 0.000 0.858 15 P CB 0.019 31.716 31.700 -0.004 0.000 0.789 16 K N 0.145 120.536 120.400 -0.015 0.000 2.026 16 K HA -0.072 4.247 4.320 -0.003 0.000 0.208 16 K C 2.009 178.599 176.600 -0.017 0.000 1.048 16 K CA 1.783 58.059 56.287 -0.018 0.000 0.929 16 K CB -1.293 31.188 32.500 -0.031 0.000 0.713 16 K HN -0.049 nan 8.250 nan 0.000 0.439 17 A N 0.368 123.167 122.820 -0.034 0.000 1.902 17 A HA -0.076 4.243 4.320 -0.003 0.000 0.217 17 A C 2.349 179.939 177.584 0.009 0.000 1.181 17 A CA 2.174 54.181 52.037 -0.051 0.000 0.623 17 A CB -1.025 17.916 19.000 -0.099 0.000 0.818 17 A HN 0.430 nan 8.150 nan 0.000 0.443 18 A N -1.158 121.681 122.820 0.031 0.000 1.872 18 A HA -0.103 4.215 4.320 -0.003 0.000 0.214 18 A C 2.302 179.963 177.584 0.128 0.000 1.187 18 A CA 1.521 53.623 52.037 0.108 0.000 0.614 18 A CB -1.217 17.828 19.000 0.075 0.000 0.826 18 A HN 0.585 nan 8.150 nan 0.000 0.442 19 C N -0.999 118.336 119.300 0.060 0.000 2.429 19 C HA -0.044 4.415 4.460 -0.003 0.000 0.277 19 C C 2.807 177.814 174.990 0.028 0.000 1.262 19 C CA 1.408 60.446 59.018 0.034 0.000 1.733 19 C CB -1.176 26.572 27.740 0.014 0.000 2.010 19 C HN 0.737 nan 8.230 nan 0.000 0.483 20 R N 0.830 121.352 120.500 0.037 0.000 2.075 20 R HA -0.103 4.235 4.340 -0.003 0.000 0.232 20 R C 1.932 178.272 176.300 0.067 0.000 1.126 20 R CA 1.622 57.740 56.100 0.030 0.000 0.963 20 R CB -1.213 29.097 30.300 0.016 0.000 0.858 20 R HN 0.450 nan 8.270 nan 0.000 0.435 21 F N 1.641 121.553 119.950 -0.063 0.000 2.065 21 F HA -0.207 4.318 4.527 -0.003 0.000 0.298 21 F C 1.586 177.357 175.800 -0.048 0.000 1.112 21 F CA 1.808 59.770 58.000 -0.064 0.000 1.212 21 F CB -0.308 38.653 39.000 -0.066 0.000 0.975 21 F HN -0.047 nan 8.300 nan 0.000 0.476 22 K N 0.596 120.871 120.400 -0.208 0.000 2.097 22 K HA -0.161 4.157 4.320 -0.003 0.000 0.206 22 K C 2.505 178.973 176.600 -0.221 0.000 1.049 22 K CA 1.747 57.851 56.287 -0.306 0.000 0.933 22 K CB -1.018 31.415 32.500 -0.113 0.000 0.717 22 K HN 0.391 nan 8.250 nan 0.000 0.442 23 R N 1.508 121.934 120.500 -0.122 0.000 2.091 23 R HA -0.058 4.280 4.340 -0.003 0.000 0.238 23 R C 2.536 178.768 176.300 -0.113 0.000 1.136 23 R CA 1.677 57.722 56.100 -0.091 0.000 0.959 23 R CB -1.444 28.826 30.300 -0.050 0.000 0.856 23 R HN 0.224 nan 8.270 nan 0.000 0.437 24 L N -0.308 120.836 121.223 -0.131 0.000 2.131 24 L HA 0.106 4.445 4.340 -0.003 0.000 0.206 24 L C 0.133 176.893 176.870 -0.185 0.000 1.087 24 L CA 0.612 55.381 54.840 -0.120 0.000 0.767 24 L CB 0.116 42.137 42.059 -0.062 0.000 0.917 24 L HN 0.277 nan 8.230 nan 0.000 0.441 25 D N -1.074 119.111 120.400 -0.357 0.000 2.443 25 D HA 0.189 4.827 4.640 -0.003 0.000 0.281 25 D C -1.889 174.143 176.300 -0.447 0.000 1.210 25 D CA -1.354 52.399 54.000 -0.411 0.000 0.875 25 D CB 1.082 41.555 40.800 -0.545 0.000 1.125 25 D HN -0.075 nan 8.370 nan 0.000 0.503 26 P HA -0.081 nan 4.420 nan 0.000 0.230 26 P C 1.245 178.437 177.300 -0.180 0.000 1.158 26 P CA 0.652 63.628 63.100 -0.207 0.000 0.769 26 P CB 0.404 32.028 31.700 -0.128 0.000 0.807 27 E N -0.333 119.747 120.200 -0.198 0.000 2.435 27 E HA 0.068 4.416 4.350 -0.003 0.000 0.195 27 E C 0.718 177.117 176.600 -0.336 0.000 1.029 27 E CA 0.079 56.370 56.400 -0.182 0.000 0.865 27 E CB -0.455 29.163 29.700 -0.136 0.000 0.833 27 E HN 0.044 nan 8.360 nan 0.000 0.510 28 A N 1.633 124.227 122.820 -0.377 0.000 2.272 28 A HA 0.375 4.693 4.320 -0.003 0.000 0.275 28 A C -0.425 176.926 177.584 -0.387 0.000 1.096 28 A CA -0.498 51.271 52.037 -0.446 0.000 0.822 28 A CB 0.253 19.144 19.000 -0.181 0.000 1.088 28 A HN 0.275 nan 8.150 nan 0.000 0.495 29 H N -0.883 118.141 119.070 -0.077 0.000 2.524 29 H HA 0.623 5.177 4.556 -0.003 0.000 0.353 29 H C -1.150 174.238 175.328 0.101 0.000 1.136 29 H CA -0.768 55.243 56.048 -0.061 0.000 1.193 29 H CB 1.403 31.012 29.762 -0.254 0.000 1.558 29 H HN 0.324 nan 8.280 nan 0.000 0.515 30 V N 2.302 122.362 119.914 0.243 0.000 2.709 30 V HA 0.328 4.446 4.120 -0.003 0.000 0.308 30 V C -0.084 176.103 176.094 0.154 0.000 1.062 30 V CA -0.650 61.773 62.300 0.206 0.000 0.901 30 V CB 2.246 34.194 31.823 0.208 0.000 1.003 30 V HN 0.836 nan 8.190 nan 0.000 0.425 31 T N 5.900 120.535 114.554 0.135 0.000 2.792 31 T HA 0.630 4.978 4.350 -0.003 0.000 0.280 31 T C -0.407 174.332 174.700 0.065 0.000 0.990 31 T CA -0.398 61.761 62.100 0.099 0.000 0.960 31 T CB 1.210 70.144 68.868 0.111 0.000 0.939 31 T HN 0.455 nan 8.240 nan 0.000 0.439 32 M N 3.681 123.309 119.600 0.047 0.000 2.294 32 M HA 0.544 5.023 4.480 -0.003 0.000 0.335 32 M C -0.924 175.388 176.300 0.021 0.000 1.079 32 M CA -0.690 54.626 55.300 0.027 0.000 0.982 32 M CB 1.790 34.404 32.600 0.023 0.000 1.651 32 M HN 0.431 nan 8.290 nan 0.000 0.437 33 I N 2.287 122.864 120.570 0.012 0.000 2.474 33 I HA 0.178 4.346 4.170 -0.003 0.000 0.294 33 I C 0.616 176.733 176.117 0.001 0.000 1.005 33 I CA -0.482 60.824 61.300 0.010 0.000 1.113 33 I CB 1.944 39.951 38.000 0.012 0.000 1.289 33 I HN 0.709 nan 8.210 nan 0.000 0.436 34 D N 4.164 124.563 120.400 -0.001 0.000 2.347 34 D HA -0.151 4.487 4.640 -0.003 0.000 0.213 34 D C 0.951 177.244 176.300 -0.013 0.000 0.985 34 D CA 0.251 54.245 54.000 -0.010 0.000 0.879 34 D CB 0.024 40.815 40.800 -0.015 0.000 0.919 34 D HN 0.514 nan 8.370 nan 0.000 0.526 35 Q N -0.623 119.173 119.800 -0.006 0.000 2.451 35 Q HA -0.211 4.127 4.340 -0.003 0.000 0.305 35 Q C -0.164 175.831 176.000 -0.008 0.000 1.345 35 Q CA 0.605 56.405 55.803 -0.004 0.000 0.854 35 Q CB -1.866 26.868 28.738 -0.007 0.000 1.162 35 Q HN 0.535 nan 8.270 nan 0.000 0.440 81 E N 3.748 123.983 120.200 0.058 0.000 2.029 81 E HA 0.623 4.971 4.350 -0.003 0.000 0.276 81 E C 0.307 176.933 176.600 0.043 0.000 1.163 81 E CA 0.340 56.768 56.400 0.047 0.000 0.909 81 E CB 1.129 30.863 29.700 0.056 0.000 1.046 81 E HN 1.286 nan 8.360 nan 0.000 0.406 82 A N 6.383 129.221 122.820 0.031 0.000 2.273 82 A HA 0.366 4.684 4.320 -0.003 0.000 0.320 82 A C -0.510 177.086 177.584 0.020 0.000 1.358 82 A CA -0.604 51.448 52.037 0.025 0.000 0.910 82 A CB 0.228 19.240 19.000 0.019 0.000 1.159 82 A HN 0.661 nan 8.150 nan 0.000 0.526 83 L N 4.525 125.761 121.223 0.021 0.000 2.259 83 L HA 0.420 4.758 4.340 -0.003 0.000 0.288 83 L C 0.402 177.278 176.870 0.011 0.000 1.051 83 L CA -0.762 54.088 54.840 0.017 0.000 0.824 83 L CB 0.957 43.029 42.059 0.022 0.000 1.206 83 L HN 0.610 nan 8.230 nan 0.000 0.429 84 V N -0.136 119.783 119.914 0.008 0.000 3.170 84 V HA 0.346 4.465 4.120 -0.003 0.000 0.309 84 V C 0.660 176.756 176.094 0.002 0.000 1.071 84 V CA -0.737 61.564 62.300 0.002 0.000 1.063 84 V CB 0.969 32.792 31.823 0.000 0.000 1.123 84 V HN 0.898 nan 8.190 nan 0.000 0.464 85 E N -0.356 119.843 120.200 -0.002 0.000 2.257 85 E HA -0.196 4.152 4.350 -0.003 0.000 0.224 85 E C -0.181 176.420 176.600 0.003 0.000 1.286 85 E CA 0.943 57.342 56.400 -0.001 0.000 0.716 85 E CB -1.536 28.164 29.700 0.000 0.000 1.159 85 E HN 0.926 nan 8.360 nan 0.000 0.367 86 T N 0.357 114.914 114.554 0.005 0.000 2.861 86 T HA 0.517 4.865 4.350 -0.003 0.000 0.287 86 T C -0.094 174.615 174.700 0.014 0.000 1.003 86 T CA -0.785 61.322 62.100 0.011 0.000 0.977 86 T CB 1.870 70.747 68.868 0.014 0.000 0.996 86 T HN 0.055 nan 8.240 nan 0.000 0.448 87 R N 1.155 121.669 120.500 0.023 0.000 2.562 87 R HA 0.721 5.059 4.340 -0.003 0.000 0.298 87 R C -0.446 175.883 176.300 0.049 0.000 0.961 87 R CA -0.835 55.283 56.100 0.031 0.000 0.881 87 R CB 1.953 32.276 30.300 0.038 0.000 1.159 87 R HN 0.747 nan 8.270 nan 0.000 0.450 88 A N 2.187 125.032 122.820 0.042 0.000 2.409 88 A HA 0.067 4.385 4.320 -0.003 0.000 0.262 88 A C 0.503 178.135 177.584 0.081 0.000 1.113 88 A CA -0.167 51.902 52.037 0.054 0.000 0.790 88 A CB 0.153 19.165 19.000 0.020 0.000 1.046 88 A HN 0.986 nan 8.150 nan 0.000 0.496 89 H N 1.661 120.735 119.070 0.007 0.000 2.506 89 H HA 0.500 5.055 4.556 -0.003 0.000 0.289 89 H C 0.271 175.602 175.328 0.006 0.000 1.009 89 H CA 1.174 57.225 56.048 0.005 0.000 1.303 89 H CB 0.534 30.300 29.762 0.007 0.000 1.453 89 H HN 0.838 nan 8.280 nan 0.000 0.526 90 A N 0.834 123.591 122.820 -0.105 0.000 2.604 90 A HA 0.533 4.851 4.320 -0.003 0.000 0.295 90 A C -1.517 176.056 177.584 -0.019 0.000 1.067 90 A CA -0.652 51.296 52.037 -0.149 0.000 0.683 90 A CB 1.171 20.061 19.000 -0.183 0.000 1.281 90 A HN 0.201 nan 8.150 nan 0.000 0.407 91 I N 1.516 122.073 120.570 -0.022 0.000 2.406 91 I HA 0.330 4.499 4.170 -0.003 0.000 0.290 91 I C -1.042 175.093 176.117 0.031 0.000 0.999 91 I CA -0.424 60.894 61.300 0.030 0.000 1.124 91 I CB 1.950 39.953 38.000 0.005 0.000 1.289 91 I HN 0.620 nan 8.210 nan 0.000 0.441 92 D N 6.360 126.797 120.400 0.061 0.000 2.454 92 D HA 0.271 4.909 4.640 -0.003 0.000 0.225 92 D C 0.989 177.288 176.300 -0.002 0.000 1.081 92 D CA -0.331 53.682 54.000 0.023 0.000 0.864 92 D CB 1.077 41.889 40.800 0.020 0.000 1.040 92 D HN 0.406 nan 8.370 nan 0.000 0.517 93 R N 2.349 122.830 120.500 -0.031 0.000 2.066 93 R HA -0.064 4.274 4.340 -0.003 0.000 0.232 93 R C 1.903 178.085 176.300 -0.196 0.000 1.131 93 R CA 1.337 57.367 56.100 -0.117 0.000 0.955 93 R CB -0.124 30.128 30.300 -0.080 0.000 0.851 93 R HN 0.443 nan 8.270 nan 0.000 0.432 94 A N 1.399 124.186 122.820 -0.055 0.000 1.902 94 A HA -0.109 4.210 4.320 -0.003 0.000 0.217 94 A C 2.274 179.921 177.584 0.105 0.000 1.181 94 A CA 1.820 53.872 52.037 0.025 0.000 0.623 94 A CB -0.529 18.482 19.000 0.018 0.000 0.818 94 A HN 0.402 nan 8.150 nan 0.000 0.443 95 A N -2.189 120.656 122.820 0.042 0.000 2.169 95 A HA 0.257 4.575 4.320 -0.003 0.000 0.212 95 A C 0.703 178.299 177.584 0.020 0.000 1.153 95 A CA 0.782 52.842 52.037 0.038 0.000 0.756 95 A CB -0.556 18.445 19.000 0.002 0.000 0.813 95 A HN 0.719 nan 8.150 nan 0.000 0.471 96 H N 0.356 119.243 119.070 -0.304 0.000 2.672 96 H HA -0.119 4.435 4.556 -0.003 0.000 0.325 96 H C 0.224 175.113 175.328 -0.731 0.000 1.158 96 H CA 0.849 56.387 56.048 -0.851 0.000 1.134 96 H CB -2.197 27.068 29.762 -0.829 0.000 1.553 96 H HN 0.657 nan 8.280 nan 0.000 0.419 97 T N -2.909 111.552 114.554 -0.156 0.000 2.900 97 T HA 0.741 5.089 4.350 -0.003 0.000 0.295 97 T C -0.404 174.431 174.700 0.225 0.000 1.044 97 T CA -0.774 61.362 62.100 0.060 0.000 0.995 97 T CB 2.568 71.451 68.868 0.027 0.000 1.072 97 T HN 0.103 nan 8.240 nan 0.000 0.473 98 V N 2.270 122.316 119.914 0.220 0.000 2.483 98 V HA 0.434 4.553 4.120 -0.003 0.000 0.297 98 V C -0.136 176.026 176.094 0.113 0.000 1.027 98 V CA -0.886 61.508 62.300 0.157 0.000 0.855 98 V CB 1.479 33.379 31.823 0.129 0.000 0.995 98 V HN 0.987 nan 8.190 nan 0.000 0.424 99 E N 5.211 125.476 120.200 0.110 0.000 2.229 99 E HA 0.554 4.903 4.350 -0.003 0.000 0.283 99 E C -0.471 176.196 176.600 0.111 0.000 1.030 99 E CA -0.245 56.222 56.400 0.110 0.000 0.836 99 E CB 1.732 31.523 29.700 0.152 0.000 1.068 99 E HN 0.736 nan 8.360 nan 0.000 0.401 100 I N -0.422 120.193 120.570 0.074 0.000 2.846 100 I HA 0.561 4.729 4.170 -0.003 0.000 0.307 100 I C -0.728 175.410 176.117 0.036 0.000 1.053 100 I CA -0.974 60.364 61.300 0.062 0.000 1.050 100 I CB 2.108 40.138 38.000 0.049 0.000 1.239 100 I HN 0.478 nan 8.210 nan 0.000 0.439 101 E N 3.657 123.875 120.200 0.030 0.000 2.260 101 E HA 0.270 4.618 4.350 -0.003 0.000 0.266 101 E C -1.582 175.024 176.600 0.010 0.000 0.887 101 E CA -0.806 55.598 56.400 0.007 0.000 0.777 101 E CB 1.550 31.240 29.700 -0.016 0.000 1.205 101 E HN 0.701 nan 8.360 nan 0.000 0.414 102 N N 4.701 123.404 118.700 0.006 0.000 2.452 102 N HA 0.012 4.750 4.740 -0.003 0.000 0.266 102 N C 0.602 176.113 175.510 0.002 0.000 1.209 102 N CA 0.138 53.191 53.050 0.005 0.000 0.929 102 N CB 0.779 39.269 38.487 0.004 0.000 1.063 102 N HN 0.712 nan 8.380 nan 0.000 0.472 103 L N 3.431 124.656 121.223 0.003 0.000 2.395 103 L HA 0.034 4.373 4.340 -0.003 0.000 0.218 103 L C 2.319 179.189 176.870 0.001 0.000 1.130 103 L CA 0.459 55.300 54.840 0.002 0.000 0.826 103 L CB 0.011 42.072 42.059 0.004 0.000 0.941 103 L HN 0.507 nan 8.230 nan 0.000 0.451 104 R N -0.371 120.129 120.500 0.001 0.000 2.064 104 R HA -0.044 4.294 4.340 -0.003 0.000 0.221 104 R C 2.390 178.690 176.300 -0.000 0.000 1.136 104 R CA 1.740 57.841 56.100 0.001 0.000 0.980 104 R CB -0.220 30.081 30.300 0.003 0.000 0.876 104 R HN 0.356 nan 8.270 nan 0.000 0.437 105 T N -3.426 111.128 114.554 -0.000 0.000 3.051 105 T HA 0.149 4.497 4.350 -0.003 0.000 0.255 105 T C 1.502 176.200 174.700 -0.005 0.000 1.085 105 T CA 0.796 62.895 62.100 -0.002 0.000 1.109 105 T CB 0.655 69.523 68.868 -0.001 0.000 0.921 105 T HN 0.415 nan 8.240 nan 0.000 0.488 106 G N 0.864 109.661 108.800 -0.006 0.000 2.205 106 G HA2 -0.166 3.793 3.960 -0.003 0.000 0.261 106 G HA3 -0.166 3.793 3.960 -0.003 0.000 0.261 106 G C 0.170 175.061 174.900 -0.014 0.000 0.980 106 G CA 0.694 45.787 45.100 -0.012 0.000 0.632 106 G HN 1.209 nan 8.290 nan 0.000 0.533 107 E N 0.988 121.182 120.200 -0.009 0.000 2.480 107 E HA 0.499 4.847 4.350 -0.003 0.000 0.258 107 E C 0.528 177.123 176.600 -0.008 0.000 0.984 107 E CA 0.640 57.036 56.400 -0.008 0.000 0.930 107 E CB 0.067 29.765 29.700 -0.003 0.000 0.936 107 E HN 0.756 nan 8.360 nan 0.000 0.466 108 R N 1.334 121.827 120.500 -0.012 0.000 2.532 108 R HA 0.703 5.041 4.340 -0.003 0.000 0.295 108 R C 0.092 176.391 176.300 -0.002 0.000 0.968 108 R CA -0.654 55.438 56.100 -0.013 0.000 0.916 108 R CB 1.829 32.110 30.300 -0.032 0.000 1.124 108 R HN 0.701 nan 8.270 nan 0.000 0.463 109 R N 0.505 121.011 120.500 0.009 0.000 2.740 109 R HA 0.349 4.687 4.340 -0.003 0.000 0.273 109 R C -1.393 174.924 176.300 0.030 0.000 0.998 109 R CA -0.442 55.669 56.100 0.017 0.000 0.900 109 R CB 2.393 32.705 30.300 0.019 0.000 1.223 109 R HN 0.483 nan 8.270 nan 0.000 0.466 110 T N 4.357 118.929 114.554 0.029 0.000 2.842 110 T HA 0.382 4.730 4.350 -0.003 0.000 0.308 110 T C -0.408 174.317 174.700 0.040 0.000 1.041 110 T CA -0.488 61.636 62.100 0.040 0.000 0.964 110 T CB 0.329 69.215 68.868 0.030 0.000 0.972 110 T HN 0.282 nan 8.240 nan 0.000 0.460 111 L N 3.146 124.408 121.223 0.065 0.000 2.350 111 L HA 0.531 4.869 4.340 -0.003 0.000 0.275 111 L C 0.672 177.597 176.870 0.092 0.000 1.099 111 L CA -0.722 54.164 54.840 0.077 0.000 0.808 111 L CB 0.751 42.875 42.059 0.107 0.000 1.149 111 L HN 0.216 nan 8.230 nan 0.000 0.442 112 K N 2.407 122.837 120.400 0.049 0.000 2.156 112 K HA 0.443 4.761 4.320 -0.003 0.000 0.254 112 K C -1.343 175.328 176.600 0.118 0.000 0.950 112 K CA -0.529 55.769 56.287 0.018 0.000 0.849 112 K CB 2.014 34.468 32.500 -0.076 0.000 1.100 112 K HN 0.479 nan 8.250 nan 0.000 0.434 113 Y N -0.573 119.781 120.300 0.089 0.000 2.524 113 Y HA 0.393 4.941 4.550 -0.002 0.000 0.347 113 Y C 0.190 176.193 175.900 0.172 0.000 1.005 113 Y CA -0.904 57.277 58.100 0.135 0.000 1.025 113 Y CB 1.299 39.828 38.460 0.115 0.000 1.275 113 Y HN 0.525 nan 8.280 nan 0.000 0.460 114 D N 1.092 121.708 120.400 0.360 0.000 2.262 114 D HA 0.057 4.695 4.640 -0.003 0.000 0.212 114 D C -0.221 176.342 176.300 0.438 0.000 0.964 114 D CA 1.042 55.212 54.000 0.284 0.000 0.875 114 D CB 0.494 41.414 40.800 0.200 0.000 0.996 114 D HN 0.345 nan 8.370 nan 0.000 0.497 115 K N 0.619 121.271 120.400 0.419 0.000 2.498 115 K HA 0.440 4.758 4.320 -0.003 0.000 0.254 115 K C -1.166 175.465 176.600 0.051 0.000 0.933 115 K CA -0.823 55.630 56.287 0.277 0.000 0.806 115 K CB 2.896 35.500 32.500 0.174 0.000 1.301 115 K HN -0.074 nan 8.250 nan 0.000 0.432 116 L N 1.460 122.585 121.223 -0.164 0.000 2.346 116 L HA 0.548 4.887 4.340 -0.003 0.000 0.274 116 L C -1.285 175.529 176.870 -0.093 0.000 1.007 116 L CA -0.782 53.845 54.840 -0.355 0.000 0.818 116 L CB 2.091 43.672 42.059 -0.796 0.000 1.284 116 L HN 0.351 nan 8.230 nan 0.000 0.424 117 V N 5.852 125.714 119.914 -0.085 0.000 2.409 117 V HA 0.418 4.537 4.120 -0.003 0.000 0.291 117 V C -0.239 175.828 176.094 -0.045 0.000 1.020 117 V CA -0.575 61.715 62.300 -0.016 0.000 0.848 117 V CB 1.599 33.398 31.823 -0.041 0.000 0.990 117 V HN 0.557 nan 8.190 nan 0.000 0.430 118 L N 4.701 125.910 121.223 -0.023 0.000 2.259 118 L HA 0.640 4.979 4.340 -0.003 0.000 0.288 118 L C 0.580 177.444 176.870 -0.009 0.000 1.051 118 L CA -0.244 54.580 54.840 -0.027 0.000 0.824 118 L CB 1.150 43.191 42.059 -0.030 0.000 1.206 118 L HN 0.739 nan 8.230 nan 0.000 0.429 119 A N 4.975 127.786 122.820 -0.014 0.000 3.150 119 A HA 0.465 4.784 4.320 -0.003 0.000 0.328 119 A C 0.840 178.422 177.584 -0.004 0.000 1.104 119 A CA -0.390 51.642 52.037 -0.009 0.000 0.937 119 A CB 0.043 19.033 19.000 -0.018 0.000 1.073 119 A HN 0.831 nan 8.150 nan 0.000 0.497 120 L N 0.571 121.796 121.223 0.005 0.000 2.509 120 L HA 0.252 4.591 4.340 -0.003 0.000 0.222 120 L C 1.616 178.496 176.870 0.016 0.000 1.123 120 L CA 0.651 55.494 54.840 0.005 0.000 0.856 120 L CB -0.682 41.379 42.059 0.004 0.000 0.985 120 L HN 0.797 nan 8.230 nan 0.000 0.456 121 G N 0.800 109.617 108.800 0.029 0.000 2.645 121 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.246 121 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.246 121 G C -0.113 174.827 174.900 0.067 0.000 1.322 121 G CA -0.099 45.025 45.100 0.041 0.000 0.898 121 G HN 0.483 nan 8.290 nan 0.000 0.573 122 S N -1.153 114.589 115.700 0.070 0.000 2.740 122 S HA 0.870 5.338 4.470 -0.003 0.000 0.300 122 S C -0.678 173.955 174.600 0.054 0.000 1.147 122 S CA -0.017 58.237 58.200 0.090 0.000 0.871 122 S CB 2.365 65.657 63.200 0.154 0.000 1.173 122 S HN 1.358 nan 8.310 nan 0.000 0.510 123 K N -0.211 120.219 120.400 0.050 0.000 2.375 123 K HA 0.804 5.123 4.320 -0.003 0.000 0.249 123 K C -0.712 175.909 176.600 0.037 0.000 0.942 123 K CA -1.020 55.287 56.287 0.032 0.000 0.806 123 K CB 1.804 34.315 32.500 0.017 0.000 1.227 123 K HN 0.771 nan 8.250 nan 0.000 0.430 124 A N 2.575 125.414 122.820 0.030 0.000 2.520 124 A HA 0.089 4.408 4.320 -0.003 0.000 0.245 124 A C -0.418 177.180 177.584 0.022 0.000 1.072 124 A CA -0.414 51.641 52.037 0.029 0.000 0.761 124 A CB -0.385 18.631 19.000 0.026 0.000 1.004 124 A HN 0.708 nan 8.150 nan 0.000 0.499 125 N N 1.370 120.084 118.700 0.023 0.000 2.483 125 N HA 0.234 4.972 4.740 -0.003 0.000 0.264 125 N C -0.150 175.367 175.510 0.012 0.000 1.197 125 N CA 0.492 53.551 53.050 0.014 0.000 0.927 125 N CB 0.503 38.999 38.487 0.014 0.000 1.065 125 N HN 0.607 nan 8.380 nan 0.000 0.461 126 R N 2.220 122.725 120.500 0.008 0.000 2.409 126 R HA 0.400 4.738 4.340 -0.003 0.000 0.313 126 R C -2.315 173.988 176.300 0.005 0.000 0.953 126 R CA -1.557 54.547 56.100 0.007 0.000 0.849 126 R CB 1.012 31.316 30.300 0.007 0.000 1.171 126 R HN 0.386 nan 8.270 nan 0.000 0.458 127 P HA 0.052 nan 4.420 nan 0.000 0.265 127 P C -2.410 174.892 177.300 0.002 0.000 1.193 127 P CA -0.981 62.121 63.100 0.003 0.000 0.765 127 P CB 0.345 32.047 31.700 0.004 0.000 0.823 128 P HA 0.040 nan 4.420 nan 0.000 0.230 128 P C -0.590 176.710 177.300 -0.000 0.000 1.791 128 P CA 0.110 63.210 63.100 -0.000 0.000 1.020 128 P CB -0.145 31.554 31.700 -0.002 0.000 1.977 129 V N -1.556 118.358 119.914 0.001 0.000 3.040 129 V HA 0.537 4.656 4.120 -0.003 0.000 0.312 129 V C -0.069 176.026 176.094 0.001 0.000 1.115 129 V CA -1.582 60.718 62.300 0.000 0.000 0.998 129 V CB 2.278 34.101 31.823 0.001 0.000 1.042 129 V HN 0.166 nan 8.190 nan 0.000 0.433 130 E N 1.025 121.226 120.200 0.000 0.000 2.360 130 E HA 0.450 4.799 4.350 -0.003 0.000 0.269 130 E C 1.078 177.679 176.600 0.002 0.000 1.022 130 E CA 0.835 57.236 56.400 0.001 0.000 0.887 130 E CB 0.691 30.391 29.700 -0.000 0.000 0.990 130 E HN 1.854 nan 8.360 nan 0.000 0.426 131 G N 4.522 113.323 108.800 0.002 0.000 2.176 131 G HA2 -0.223 3.736 3.960 -0.003 0.000 0.253 131 G HA3 -0.223 3.736 3.960 -0.003 0.000 0.253 131 G C 0.702 175.605 174.900 0.005 0.000 0.979 131 G CA 0.274 45.376 45.100 0.003 0.000 0.641 131 G HN 0.534 nan 8.290 nan 0.000 0.530 132 M N 1.610 121.214 119.600 0.005 0.000 2.740 132 M HA 0.095 4.574 4.480 -0.003 0.000 0.230 132 M C 1.542 177.847 176.300 0.008 0.000 1.100 132 M CA 1.478 56.783 55.300 0.007 0.000 1.047 132 M CB -0.458 32.146 32.600 0.007 0.000 1.652 132 M HN 0.569 nan 8.290 nan 0.000 0.528 133 D N -0.693 119.711 120.400 0.007 0.000 2.433 133 D HA 0.116 4.754 4.640 -0.003 0.000 0.211 133 D C 0.497 176.802 176.300 0.008 0.000 1.114 133 D CA -0.063 53.941 54.000 0.008 0.000 0.837 133 D CB 0.177 40.980 40.800 0.006 0.000 0.984 133 D HN 0.249 nan 8.370 nan 0.000 0.505 134 L N 1.207 122.434 121.223 0.008 0.000 2.436 134 L HA 0.442 4.780 4.340 -0.003 0.000 0.265 134 L C 0.927 177.802 176.870 0.009 0.000 1.168 134 L CA -0.847 53.997 54.840 0.007 0.000 0.815 134 L CB 0.865 42.928 42.059 0.005 0.000 1.109 134 L HN -0.051 nan 8.230 nan 0.000 0.462 135 A N 1.297 124.122 122.820 0.008 0.000 2.462 135 A HA 0.464 4.782 4.320 -0.003 0.000 0.243 135 A C 1.102 178.690 177.584 0.007 0.000 1.076 135 A CA 0.517 52.560 52.037 0.009 0.000 0.773 135 A CB 0.063 19.066 19.000 0.006 0.000 1.010 135 A HN 1.092 nan 8.150 nan 0.000 0.493 136 G N 0.257 109.063 108.800 0.010 0.000 2.194 136 G HA2 -0.154 3.805 3.960 -0.003 0.000 0.236 136 G HA3 -0.154 3.805 3.960 -0.003 0.000 0.236 136 G C 0.102 175.010 174.900 0.013 0.000 0.987 136 G CA 0.091 45.196 45.100 0.007 0.000 0.635 136 G HN 1.483 nan 8.290 nan 0.000 0.520 137 V N 2.616 122.540 119.914 0.017 0.000 2.334 137 V HA 0.564 4.683 4.120 -0.003 0.000 0.267 137 V C 0.215 176.326 176.094 0.028 0.000 1.040 137 V CA 0.330 62.643 62.300 0.020 0.000 0.866 137 V CB 1.133 32.966 31.823 0.017 0.000 1.019 137 V HN 0.321 nan 8.190 nan 0.000 0.468 138 T N 7.675 122.250 114.554 0.034 0.000 2.809 138 T HA 0.391 4.739 4.350 -0.003 0.000 0.296 138 T C -2.581 172.148 174.700 0.048 0.000 1.015 138 T CA -1.364 60.765 62.100 0.049 0.000 0.954 138 T CB 1.681 70.585 68.868 0.061 0.000 0.950 138 T HN 0.423 nan 8.240 nan 0.000 0.450 139 P HA 0.316 nan 4.420 nan 0.000 0.271 139 P C -0.933 176.398 177.300 0.052 0.000 1.216 139 P CA -0.379 62.746 63.100 0.041 0.000 0.776 139 P CB 0.889 32.609 31.700 0.033 0.000 0.881 140 V N 3.312 123.254 119.914 0.047 0.000 2.419 140 V HA 0.183 4.301 4.120 -0.003 0.000 0.287 140 V C 1.314 177.431 176.094 0.038 0.000 1.017 140 V CA -0.158 62.174 62.300 0.053 0.000 0.844 140 V CB 1.160 33.020 31.823 0.062 0.000 1.011 140 V HN 0.719 nan 8.190 nan 0.000 0.429 141 T N 0.148 114.724 114.554 0.037 0.000 3.040 141 T HA 0.215 4.564 4.350 -0.003 0.000 0.250 141 T C 0.422 175.140 174.700 0.030 0.000 1.058 141 T CA 0.461 62.582 62.100 0.034 0.000 0.988 141 T CB -0.149 68.743 68.868 0.039 0.000 0.993 141 T HN 0.741 nan 8.240 nan 0.000 0.519 142 N N -0.834 117.884 118.700 0.030 0.000 2.927 142 N HA 0.334 5.073 4.740 -0.003 0.000 0.248 142 N C 0.196 175.728 175.510 0.037 0.000 1.443 142 N CA -1.011 52.055 53.050 0.027 0.000 0.870 142 N CB 0.449 38.949 38.487 0.021 0.000 1.444 142 N HN -0.090 nan 8.380 nan 0.000 0.519 143 L N -0.382 120.863 121.223 0.036 0.000 2.131 143 L HA -0.088 4.251 4.340 -0.003 0.000 0.210 143 L C 0.733 177.636 176.870 0.054 0.000 1.092 143 L CA 1.398 56.264 54.840 0.043 0.000 0.759 143 L CB -0.417 41.666 42.059 0.039 0.000 0.903 143 L HN 0.640 nan 8.230 nan 0.000 0.435 144 D N -0.054 120.373 120.400 0.045 0.000 2.117 144 D HA -0.197 4.441 4.640 -0.003 0.000 0.198 144 D C 2.059 178.413 176.300 0.091 0.000 0.982 144 D CA 1.056 55.087 54.000 0.051 0.000 0.828 144 D CB 0.061 40.874 40.800 0.022 0.000 0.967 144 D HN 0.291 nan 8.370 nan 0.000 0.464 145 E N 0.166 120.413 120.200 0.078 0.000 2.077 145 E HA -0.134 4.214 4.350 -0.003 0.000 0.193 145 E C 2.016 178.733 176.600 0.195 0.000 0.989 145 E CA 0.953 57.426 56.400 0.121 0.000 0.800 145 E CB 0.015 29.757 29.700 0.070 0.000 0.746 145 E HN 0.194 nan 8.360 nan 0.000 0.452 146 A N 0.996 123.895 122.820 0.133 0.000 1.865 146 A HA -0.294 4.025 4.320 -0.003 0.000 0.217 146 A C 2.279 179.960 177.584 0.163 0.000 1.191 146 A CA 2.493 54.605 52.037 0.125 0.000 0.623 146 A CB -1.337 17.711 19.000 0.081 0.000 0.826 146 A HN 0.418 nan 8.150 nan 0.000 0.444 147 E N -1.052 119.245 120.200 0.162 0.000 2.085 147 E HA -0.219 4.129 4.350 -0.003 0.000 0.194 147 E C 1.868 178.621 176.600 0.255 0.000 0.994 147 E CA 1.572 58.089 56.400 0.194 0.000 0.801 147 E CB -1.024 28.728 29.700 0.086 0.000 0.743 147 E HN 0.774 nan 8.360 nan 0.000 0.453 148 F N 1.069 121.069 119.950 0.084 0.000 2.043 148 F HA -0.197 4.329 4.527 -0.003 0.000 0.297 148 F C 2.476 178.349 175.800 0.121 0.000 1.121 148 F CA 2.196 60.246 58.000 0.083 0.000 1.199 148 F CB -0.564 38.463 39.000 0.045 0.000 0.968 148 F HN 0.094 nan 8.300 nan 0.000 0.478 149 V N 0.584 120.536 119.914 0.064 0.000 2.287 149 V HA -0.370 3.748 4.120 -0.003 0.000 0.248 149 V C 2.400 178.470 176.094 -0.040 0.000 1.053 149 V CA 2.429 64.689 62.300 -0.066 0.000 1.027 149 V CB -0.899 30.977 31.823 0.089 0.000 0.646 149 V HN 0.453 nan 8.190 nan 0.000 0.447 150 Q N -0.851 119.014 119.800 0.107 0.000 2.096 150 Q HA -0.232 4.106 4.340 -0.003 0.000 0.204 150 Q C 2.026 178.133 176.000 0.178 0.000 0.982 150 Q CA 2.035 57.949 55.803 0.185 0.000 0.850 150 Q CB -0.157 28.698 28.738 0.194 0.000 0.901 150 Q HN 0.760 nan 8.270 nan 0.000 0.422 151 H N -1.517 117.591 119.070 0.063 0.000 2.539 151 H HA 0.236 4.790 4.556 -0.004 0.000 0.269 151 H C 1.204 176.481 175.328 -0.085 0.000 0.980 151 H CA 0.642 56.730 56.048 0.068 0.000 1.152 151 H CB 0.376 30.168 29.762 0.050 0.000 1.407 151 H HN 0.260 nan 8.280 nan 0.000 0.564 152 A N 0.256 122.971 122.820 -0.174 0.000 2.081 152 A HA 0.172 4.490 4.320 -0.003 0.000 0.214 152 A C 0.846 178.274 177.584 -0.260 0.000 1.158 152 A CA -0.009 51.848 52.037 -0.299 0.000 0.724 152 A CB -0.044 18.606 19.000 -0.583 0.000 0.826 152 A HN 0.188 nan 8.150 nan 0.000 0.463 153 I N 1.192 121.587 120.570 -0.293 0.000 2.581 153 I HA 0.290 4.458 4.170 -0.003 0.000 0.288 153 I C 0.620 176.259 176.117 -0.798 0.000 1.047 153 I CA 0.032 61.032 61.300 -0.499 0.000 1.374 153 I CB 1.520 39.169 38.000 -0.584 0.000 1.423 153 I HN 0.335 nan 8.210 nan 0.000 0.549 154 S N 3.576 118.766 115.700 -0.850 0.000 2.685 154 S HA 0.784 5.253 4.470 -0.003 0.000 0.282 154 S C -0.498 173.649 174.600 -0.756 0.000 1.159 154 S CA -1.048 56.602 58.200 -0.917 0.000 0.833 154 S CB 1.334 64.307 63.200 -0.377 0.000 1.151 154 S HN 0.800 nan 8.310 nan 0.000 0.485 155 A N 0.104 122.656 122.820 -0.446 0.000 2.580 155 A HA 0.465 4.783 4.320 -0.003 0.000 0.244 155 A C 1.569 179.070 177.584 -0.138 0.000 1.045 155 A CA 0.587 52.538 52.037 -0.145 0.000 0.761 155 A CB -1.641 17.381 19.000 0.037 0.000 0.962 155 A HN 2.613 nan 8.150 nan 0.000 0.512 156 G N 1.835 110.576 108.800 -0.098 0.000 2.184 156 G HA2 -0.273 3.686 3.960 -0.003 0.000 0.264 156 G HA3 -0.273 3.686 3.960 -0.003 0.000 0.264 156 G C 0.611 175.453 174.900 -0.098 0.000 0.975 156 G CA 0.826 45.883 45.100 -0.071 0.000 0.642 156 G HN 0.818 nan 8.290 nan 0.000 0.536 157 E N -0.940 119.164 120.200 -0.159 0.000 2.086 157 E HA 0.186 4.534 4.350 -0.003 0.000 0.190 157 E C 0.763 177.293 176.600 -0.117 0.000 0.975 157 E CA 1.073 57.382 56.400 -0.152 0.000 0.813 157 E CB 0.323 29.892 29.700 -0.219 0.000 0.768 157 E HN 0.381 nan 8.360 nan 0.000 0.457 158 V N 0.652 120.492 119.914 -0.123 0.000 2.555 158 V HA 0.109 4.227 4.120 -0.003 0.000 0.302 158 V C 0.558 176.628 176.094 -0.040 0.000 1.038 158 V CA -0.146 62.107 62.300 -0.078 0.000 0.887 158 V CB 1.711 33.483 31.823 -0.085 0.000 0.991 158 V HN 0.039 nan 8.190 nan 0.000 0.434 159 S N 3.487 119.174 115.700 -0.022 0.000 2.620 159 S HA 0.308 4.776 4.470 -0.003 0.000 0.234 159 S C 0.580 175.184 174.600 0.007 0.000 1.064 159 S CA 0.320 58.517 58.200 -0.005 0.000 0.920 159 S CB 0.271 63.467 63.200 -0.006 0.000 0.826 159 S HN 0.667 nan 8.310 nan 0.000 0.557 160 K N 1.292 121.696 120.400 0.005 0.000 2.426 160 K HA 0.675 4.994 4.320 -0.003 0.000 0.254 160 K C -1.548 175.062 176.600 0.016 0.000 0.936 160 K CA -0.469 55.827 56.287 0.015 0.000 0.801 160 K CB 1.969 34.478 32.500 0.015 0.000 1.139 160 K HN 0.281 nan 8.250 nan 0.000 0.424 161 A N 2.630 125.466 122.820 0.027 0.000 2.303 161 A HA 0.568 4.887 4.320 -0.003 0.000 0.320 161 A C -0.666 176.939 177.584 0.035 0.000 1.192 161 A CA -0.664 51.391 52.037 0.030 0.000 0.821 161 A CB 1.026 20.049 19.000 0.039 0.000 1.188 161 A HN 0.407 nan 8.150 nan 0.000 0.492 162 V N 3.904 123.838 119.914 0.033 0.000 2.417 162 V HA 0.349 4.468 4.120 -0.003 0.000 0.291 162 V C -0.482 175.633 176.094 0.034 0.000 1.024 162 V CA -0.191 62.133 62.300 0.038 0.000 0.861 162 V CB 1.326 33.172 31.823 0.039 0.000 0.985 162 V HN 0.754 nan 8.190 nan 0.000 0.436 163 I N 5.232 125.824 120.570 0.035 0.000 2.312 163 I HA 0.300 4.469 4.170 -0.003 0.000 0.290 163 I C -0.095 176.037 176.117 0.025 0.000 1.008 163 I CA -0.198 61.118 61.300 0.027 0.000 1.226 163 I CB 1.725 39.739 38.000 0.023 0.000 1.371 163 I HN 0.301 nan 8.210 nan 0.000 0.468 164 V N 6.527 126.453 119.914 0.020 0.000 2.339 164 V HA 0.752 4.871 4.120 -0.003 0.000 0.261 164 V C 0.525 176.622 176.094 0.006 0.000 1.058 164 V CA -0.328 61.982 62.300 0.017 0.000 0.897 164 V CB 0.065 31.898 31.823 0.016 0.000 1.052 164 V HN 1.021 nan 8.190 nan 0.000 0.480 165 G N 3.424 112.224 108.800 0.000 0.000 3.326 165 G HA2 0.226 4.184 3.960 -0.003 0.000 0.681 165 G HA3 0.226 4.184 3.960 -0.003 0.000 0.681 165 G C 0.010 174.889 174.900 -0.034 0.000 1.255 165 G CA -0.511 44.578 45.100 -0.019 0.000 0.976 165 G HN 1.105 nan 8.290 nan 0.000 0.563 166 G N 0.639 109.410 108.800 -0.049 0.000 4.125 166 G HA2 0.679 4.638 3.960 -0.003 0.000 0.301 166 G HA3 0.679 4.638 3.960 -0.003 0.000 0.301 166 G C 0.821 175.642 174.900 -0.131 0.000 1.273 166 G CA 0.910 45.971 45.100 -0.065 0.000 1.095 166 G HN 1.236 nan 8.290 nan 0.000 0.582 167 G N -1.331 107.361 108.800 -0.180 0.000 2.543 167 G HA2 0.466 4.425 3.960 -0.003 0.000 0.267 167 G HA3 0.466 4.425 3.960 -0.003 0.000 0.267 167 G C 1.219 175.902 174.900 -0.361 0.000 1.406 167 G CA 0.079 44.973 45.100 -0.343 0.000 1.048 167 G HN 0.417 nan 8.290 nan 0.000 0.548 168 F N -0.908 118.719 119.950 -0.539 0.000 2.069 168 F HA -0.016 4.510 4.527 -0.003 0.000 0.298 168 F C 2.602 178.298 175.800 -0.174 0.000 1.113 168 F CA 2.029 59.803 58.000 -0.376 0.000 1.214 168 F CB -0.817 37.952 39.000 -0.385 0.000 0.978 168 F HN 0.243 nan 8.300 nan 0.000 0.474 169 I N 1.096 121.580 120.570 -0.143 0.000 2.142 169 I HA -0.163 4.005 4.170 -0.003 0.000 0.240 169 I C 3.043 179.128 176.117 -0.053 0.000 1.078 169 I CA 1.572 62.833 61.300 -0.066 0.000 1.343 169 I CB -2.031 35.943 38.000 -0.043 0.000 1.046 169 I HN 0.299 nan 8.210 nan 0.000 0.405 170 G N 1.284 110.044 108.800 -0.067 0.000 2.476 170 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.218 170 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.218 170 G C 1.801 176.680 174.900 -0.035 0.000 1.164 170 G CA 0.604 45.678 45.100 -0.042 0.000 0.768 170 G HN 0.304 nan 8.290 nan 0.000 0.560 171 L N 0.082 121.271 121.223 -0.058 0.000 2.072 171 L HA -0.016 4.323 4.340 -0.003 0.000 0.205 171 L C 2.956 179.801 176.870 -0.042 0.000 1.079 171 L CA 1.010 55.828 54.840 -0.038 0.000 0.752 171 L CB -0.508 41.526 42.059 -0.042 0.000 0.906 171 L HN 0.250 nan 8.230 nan 0.000 0.436 172 E N -0.092 120.081 120.200 -0.046 0.000 2.085 172 E HA -0.221 4.127 4.350 -0.003 0.000 0.194 172 E C 2.264 178.841 176.600 -0.039 0.000 0.994 172 E CA 1.154 57.526 56.400 -0.047 0.000 0.801 172 E CB -0.111 29.575 29.700 -0.024 0.000 0.743 172 E HN 0.434 nan 8.360 nan 0.000 0.453 173 M N 0.294 119.887 119.600 -0.012 0.000 2.132 173 M HA -0.069 4.409 4.480 -0.003 0.000 0.263 173 M C 2.477 178.788 176.300 0.018 0.000 1.065 173 M CA 1.031 56.340 55.300 0.014 0.000 1.122 173 M CB -1.060 31.556 32.600 0.027 0.000 1.365 173 M HN 0.034 nan 8.290 nan 0.000 0.411 174 A N 0.187 123.016 122.820 0.015 0.000 1.873 174 A HA -0.147 4.171 4.320 -0.003 0.000 0.218 174 A C 2.407 180.025 177.584 0.057 0.000 1.193 174 A CA 2.280 54.347 52.037 0.050 0.000 0.629 174 A CB -1.130 17.907 19.000 0.061 0.000 0.826 174 A HN 0.303 nan 8.150 nan 0.000 0.447 175 V N -0.409 119.464 119.914 -0.067 0.000 2.295 175 V HA -0.219 3.900 4.120 -0.003 0.000 0.246 175 V C 2.821 178.800 176.094 -0.192 0.000 1.049 175 V CA 2.346 64.450 62.300 -0.326 0.000 1.024 175 V CB -0.876 30.608 31.823 -0.564 0.000 0.648 175 V HN 0.574 nan 8.190 nan 0.000 0.447 176 S N 0.052 115.684 115.700 -0.115 0.000 2.359 176 S HA -0.141 4.327 4.470 -0.003 0.000 0.224 176 S C 1.903 176.498 174.600 -0.008 0.000 1.035 176 S CA 1.666 59.818 58.200 -0.079 0.000 1.018 176 S CB -0.385 62.797 63.200 -0.029 0.000 0.876 176 S HN 0.450 nan 8.310 nan 0.000 0.448 177 L N 0.955 122.226 121.223 0.080 0.000 2.017 177 L HA -0.122 4.216 4.340 -0.003 0.000 0.208 177 L C 2.794 179.764 176.870 0.167 0.000 1.073 177 L CA 1.325 56.271 54.840 0.176 0.000 0.745 177 L CB -0.724 41.422 42.059 0.144 0.000 0.894 177 L HN 0.325 nan 8.230 nan 0.000 0.432 178 A N -0.663 122.252 122.820 0.158 0.000 1.969 178 A HA -0.221 4.097 4.320 -0.003 0.000 0.218 178 A C 1.901 179.590 177.584 0.174 0.000 1.169 178 A CA 2.050 54.201 52.037 0.190 0.000 0.635 178 A CB -0.391 18.779 19.000 0.283 0.000 0.810 178 A HN 0.360 nan 8.150 nan 0.000 0.445 179 D N -1.386 119.095 120.400 0.135 0.000 2.259 179 D HA 0.090 4.728 4.640 -0.003 0.000 0.216 179 D C 2.044 178.279 176.300 -0.107 0.000 0.961 179 D CA 0.877 54.921 54.000 0.074 0.000 0.878 179 D CB -0.056 40.765 40.800 0.035 0.000 1.009 179 D HN 0.368 nan 8.370 nan 0.000 0.490 180 M N -1.739 117.697 119.600 -0.273 0.000 2.236 180 M HA 0.030 4.508 4.480 -0.003 0.000 0.266 180 M C 0.814 176.692 176.300 -0.703 0.000 1.070 180 M CA 1.202 56.101 55.300 -0.669 0.000 1.137 180 M CB 0.164 32.090 32.600 -1.124 0.000 1.378 180 M HN 0.098 nan 8.290 nan 0.000 0.426 181 W N -1.328 119.960 121.300 -0.020 0.000 2.714 181 W HA 0.396 5.058 4.660 0.003 0.000 0.353 181 W C 1.131 177.647 176.519 -0.006 0.000 0.999 181 W CA 0.004 57.335 57.345 -0.023 0.000 1.629 181 W CB 0.536 29.974 29.460 -0.036 0.000 1.106 181 W HN 0.317 nan 8.180 nan 0.000 0.545 182 G N 2.136 111.045 108.800 0.181 0.000 2.258 182 G HA2 -0.342 3.616 3.960 -0.003 0.000 0.274 182 G HA3 -0.342 3.616 3.960 -0.003 0.000 0.274 182 G C 0.027 174.997 174.900 0.117 0.000 1.021 182 G CA -0.023 45.151 45.100 0.123 0.000 0.798 182 G HN 0.269 nan 8.290 nan 0.000 0.507 183 I N 0.661 121.318 120.570 0.145 0.000 2.496 183 I HA 0.095 4.263 4.170 -0.003 0.000 0.285 183 I C 0.702 176.864 176.117 0.076 0.000 1.080 183 I CA -0.508 60.854 61.300 0.103 0.000 1.404 183 I CB 0.702 38.771 38.000 0.114 0.000 1.403 183 I HN 0.047 nan 8.210 nan 0.000 0.539 184 D N 5.916 126.346 120.400 0.050 0.000 2.389 184 D HA 0.032 4.671 4.640 -0.003 0.000 0.263 184 D C -0.667 175.658 176.300 0.041 0.000 1.255 184 D CA 0.484 54.506 54.000 0.037 0.000 0.914 184 D CB 0.522 41.337 40.800 0.025 0.000 1.116 184 D HN 0.439 nan 8.370 nan 0.000 0.502 185 T N 3.088 117.668 114.554 0.043 0.000 2.848 185 T HA 0.447 4.795 4.350 -0.003 0.000 0.285 185 T C -0.356 174.364 174.700 0.034 0.000 0.995 185 T CA -0.660 61.470 62.100 0.050 0.000 0.970 185 T CB 1.723 70.638 68.868 0.077 0.000 0.976 185 T HN 0.192 nan 8.240 nan 0.000 0.441 186 T N 2.207 116.782 114.554 0.035 0.000 2.848 186 T HA 0.552 4.900 4.350 -0.003 0.000 0.285 186 T C -0.385 174.334 174.700 0.032 0.000 0.995 186 T CA -0.592 61.523 62.100 0.024 0.000 0.970 186 T CB 1.498 70.402 68.868 0.060 0.000 0.976 186 T HN 0.355 nan 8.240 nan 0.000 0.441 187 V N 3.396 123.316 119.914 0.009 0.000 2.427 187 V HA 0.542 4.660 4.120 -0.003 0.000 0.286 187 V C -0.275 175.844 176.094 0.042 0.000 1.034 187 V CA -0.661 61.651 62.300 0.020 0.000 0.893 187 V CB 1.687 33.513 31.823 0.005 0.000 0.982 187 V HN 0.720 nan 8.190 nan 0.000 0.452 188 V N 4.033 123.984 119.914 0.061 0.000 2.444 188 V HA 0.562 4.680 4.120 -0.003 0.000 0.294 188 V C -0.463 175.660 176.094 0.048 0.000 1.022 188 V CA -0.528 61.824 62.300 0.087 0.000 0.850 188 V CB 1.746 33.623 31.823 0.089 0.000 0.992 188 V HN 0.963 nan 8.190 nan 0.000 0.426 189 E N 3.421 123.650 120.200 0.048 0.000 2.224 189 E HA 0.443 4.791 4.350 -0.003 0.000 0.265 189 E C 0.101 176.717 176.600 0.027 0.000 0.878 189 E CA -0.663 55.751 56.400 0.024 0.000 0.759 189 E CB 1.942 31.648 29.700 0.011 0.000 1.164 189 E HN 0.410 nan 8.360 nan 0.000 0.414 190 L N 3.885 125.118 121.223 0.017 0.000 2.027 190 L HA 0.284 4.623 4.340 -0.003 0.000 0.206 190 L C 0.826 177.705 176.870 0.015 0.000 1.074 190 L CA 1.976 56.825 54.840 0.015 0.000 0.745 190 L CB -0.580 41.485 42.059 0.010 0.000 0.898 190 L HN 0.642 nan 8.230 nan 0.000 0.433 191 A N 0.023 122.850 122.820 0.013 0.000 2.406 191 A HA 0.085 4.403 4.320 -0.003 0.000 0.243 191 A C 0.805 178.399 177.584 0.016 0.000 1.082 191 A CA 0.262 52.307 52.037 0.014 0.000 0.786 191 A CB -0.160 18.847 19.000 0.013 0.000 1.029 191 A HN 0.592 nan 8.150 nan 0.000 0.495 192 D N -0.688 119.722 120.400 0.017 0.000 2.371 192 D HA -0.013 4.626 4.640 -0.003 0.000 0.234 192 D C 0.364 176.674 176.300 0.016 0.000 1.049 192 D CA 0.898 54.909 54.000 0.018 0.000 0.907 192 D CB -0.311 40.499 40.800 0.017 0.000 0.891 192 D HN 0.676 nan 8.370 nan 0.000 0.531 193 Q N -0.370 119.439 119.800 0.014 0.000 2.418 193 Q HA 0.436 4.774 4.340 -0.003 0.000 0.282 193 Q C -0.244 175.757 176.000 0.002 0.000 1.044 193 Q CA -1.262 54.547 55.803 0.011 0.000 0.813 193 Q CB 1.512 30.260 28.738 0.015 0.000 1.428 193 Q HN 0.204 nan 8.270 nan 0.000 0.402 194 I N -1.646 118.921 120.570 -0.004 0.000 2.945 194 I HA 0.229 4.397 4.170 -0.003 0.000 0.292 194 I C 0.223 176.319 176.117 -0.035 0.000 1.093 194 I CA -0.962 60.325 61.300 -0.023 0.000 1.336 194 I CB 0.352 38.340 38.000 -0.019 0.000 1.435 194 I HN 0.811 nan 8.210 nan 0.000 0.593 195 M N 0.401 119.945 119.600 -0.093 0.000 2.253 195 M HA -0.106 4.373 4.480 -0.003 0.000 0.199 195 M C -2.236 174.038 176.300 -0.044 0.000 0.342 195 M CA 0.109 55.314 55.300 -0.157 0.000 0.417 195 M CB -2.659 29.852 32.600 -0.148 0.000 1.338 195 M HN 0.547 nan 8.290 nan 0.000 0.920 196 P HA 0.294 nan 4.420 nan 0.000 0.267 196 P C 1.241 178.619 177.300 0.130 0.000 1.205 196 P CA 1.658 64.787 63.100 0.047 0.000 0.765 196 P CB 0.815 32.532 31.700 0.028 0.000 0.828 197 G N 2.037 110.915 108.800 0.130 0.000 2.234 197 G HA2 -0.332 3.626 3.960 -0.003 0.000 0.260 197 G HA3 -0.332 3.626 3.960 -0.003 0.000 0.260 197 G C 0.572 175.530 174.900 0.096 0.000 0.987 197 G CA 0.115 45.291 45.100 0.127 0.000 0.625 197 G HN 0.484 nan 8.290 nan 0.000 0.532 198 F N 1.012 120.870 119.950 -0.152 0.000 2.514 198 F HA 0.308 4.833 4.527 -0.003 0.000 0.281 198 F C 1.819 177.643 175.800 0.041 0.000 1.060 198 F CA 1.014 58.840 58.000 -0.290 0.000 1.397 198 F CB 0.542 39.003 39.000 -0.899 0.000 1.129 198 F HN 0.333 nan 8.300 nan 0.000 0.620 199 T N -1.425 113.269 114.554 0.233 0.000 2.932 199 T HA 0.490 4.838 4.350 -0.003 0.000 0.289 199 T C 0.088 174.884 174.700 0.160 0.000 1.039 199 T CA -0.644 61.618 62.100 0.270 0.000 1.024 199 T CB 1.647 70.682 68.868 0.280 0.000 1.090 199 T HN 0.103 nan 8.240 nan 0.000 0.496 200 S N 0.894 116.678 115.700 0.140 0.000 2.587 200 S HA 0.190 4.659 4.470 -0.003 0.000 0.260 200 S C 1.309 175.948 174.600 0.066 0.000 1.353 200 S CA -0.486 57.769 58.200 0.092 0.000 0.995 200 S CB 0.492 63.740 63.200 0.081 0.000 0.912 200 S HN 0.956 nan 8.310 nan 0.000 0.568 201 K N 0.785 121.212 120.400 0.045 0.000 2.032 201 K HA -0.169 4.150 4.320 -0.003 0.000 0.209 201 K C 2.515 179.120 176.600 0.008 0.000 1.048 201 K CA 1.846 58.148 56.287 0.025 0.000 0.927 201 K CB -0.651 31.861 32.500 0.020 0.000 0.712 201 K HN 0.823 nan 8.250 nan 0.000 0.441 202 S N 0.699 116.400 115.700 0.001 0.000 2.368 202 S HA -0.181 4.287 4.470 -0.003 0.000 0.225 202 S C 1.975 176.552 174.600 -0.038 0.000 1.030 202 S CA 1.185 59.367 58.200 -0.031 0.000 0.999 202 S CB -0.469 62.700 63.200 -0.052 0.000 0.844 202 S HN 0.307 nan 8.310 nan 0.000 0.459 203 L N 2.706 123.929 121.223 0.000 0.000 2.109 203 L HA 0.049 4.387 4.340 -0.003 0.000 0.207 203 L C 2.724 179.588 176.870 -0.011 0.000 1.086 203 L CA 1.882 56.727 54.840 0.008 0.000 0.760 203 L CB -1.038 41.078 42.059 0.094 0.000 0.910 203 L HN 0.621 nan 8.230 nan 0.000 0.437 204 S N -1.505 114.207 115.700 0.020 0.000 2.419 204 S HA -0.240 4.229 4.470 -0.003 0.000 0.235 204 S C 1.815 176.396 174.600 -0.032 0.000 1.019 204 S CA 1.033 59.241 58.200 0.014 0.000 0.982 204 S CB -0.543 62.671 63.200 0.023 0.000 0.789 204 S HN 0.561 nan 8.310 nan 0.000 0.490 205 Q N 0.522 120.290 119.800 -0.054 0.000 2.124 205 Q HA 0.050 4.388 4.340 -0.003 0.000 0.202 205 Q C 2.228 178.161 176.000 -0.112 0.000 0.977 205 Q CA 1.029 56.793 55.803 -0.064 0.000 0.850 205 Q CB -0.560 28.137 28.738 -0.068 0.000 0.901 205 Q HN 0.516 nan 8.270 nan 0.000 0.429 206 M N 0.129 119.591 119.600 -0.232 0.000 2.080 206 M HA -0.124 4.355 4.480 -0.003 0.000 0.260 206 M C 2.190 178.212 176.300 -0.463 0.000 1.068 206 M CA 1.203 56.216 55.300 -0.478 0.000 1.109 206 M CB -1.027 31.039 32.600 -0.890 0.000 1.342 206 M HN 0.145 nan 8.290 nan 0.000 0.405 207 L N -0.691 120.362 121.223 -0.283 0.000 2.056 207 L HA -0.101 4.237 4.340 -0.003 0.000 0.207 207 L C 2.590 179.487 176.870 0.045 0.000 1.078 207 L CA 1.455 56.296 54.840 0.003 0.000 0.749 207 L CB -0.964 41.175 42.059 0.133 0.000 0.901 207 L HN 0.274 nan 8.230 nan 0.000 0.433 208 R N -1.142 119.365 120.500 0.012 0.000 2.103 208 R HA -0.239 4.099 4.340 -0.003 0.000 0.242 208 R C 2.529 178.857 176.300 0.047 0.000 1.142 208 R CA 1.727 57.843 56.100 0.026 0.000 0.960 208 R CB -0.420 29.887 30.300 0.010 0.000 0.858 208 R HN 0.527 nan 8.270 nan 0.000 0.439 209 H N -0.082 118.962 119.070 -0.044 0.000 2.357 209 H HA -0.147 4.407 4.556 -0.004 0.000 0.301 209 H C 1.700 177.035 175.328 0.012 0.000 1.082 209 H CA 1.777 57.806 56.048 -0.033 0.000 1.342 209 H CB -0.162 29.566 29.762 -0.057 0.000 1.389 209 H HN 0.349 nan 8.280 nan 0.000 0.511 210 D N 0.675 121.070 120.400 -0.009 0.000 2.133 210 D HA -0.164 4.474 4.640 -0.003 0.000 0.195 210 D C 2.474 178.793 176.300 0.032 0.000 0.997 210 D CA 1.118 55.144 54.000 0.044 0.000 0.840 210 D CB 0.003 40.981 40.800 0.297 0.000 0.947 210 D HN 0.437 nan 8.370 nan 0.000 0.452 211 L N 0.319 121.589 121.223 0.079 0.000 2.027 211 L HA -0.106 4.232 4.340 -0.003 0.000 0.206 211 L C 2.546 179.358 176.870 -0.096 0.000 1.074 211 L CA 1.024 55.921 54.840 0.096 0.000 0.745 211 L CB -0.509 41.619 42.059 0.115 0.000 0.898 211 L HN -0.016 nan 8.230 nan 0.000 0.433 212 E N 0.523 120.655 120.200 -0.113 0.000 2.204 212 E HA -0.232 4.116 4.350 -0.003 0.000 0.194 212 E C 2.031 178.512 176.600 -0.199 0.000 0.989 212 E CA 1.057 57.378 56.400 -0.131 0.000 0.824 212 E CB 0.015 29.673 29.700 -0.070 0.000 0.756 212 E HN 0.435 nan 8.360 nan 0.000 0.477 213 K N 0.597 120.805 120.400 -0.320 0.000 2.418 213 K HA 0.016 4.334 4.320 -0.003 0.000 0.195 213 K C 0.815 177.221 176.600 -0.322 0.000 1.035 213 K CA 0.689 56.782 56.287 -0.323 0.000 1.003 213 K CB 0.256 32.453 32.500 -0.505 0.000 0.793 213 K HN -0.037 nan 8.250 nan 0.000 0.494 214 N N 1.662 120.088 118.700 -0.456 0.000 2.380 214 N HA 0.019 4.757 4.740 -0.003 0.000 0.255 214 N C -0.975 174.210 175.510 -0.542 0.000 1.158 214 N CA 0.167 52.810 53.050 -0.678 0.000 0.878 214 N CB 0.850 38.436 38.487 -1.502 0.000 1.138 214 N HN 0.170 nan 8.380 nan 0.000 0.509 215 D N -0.567 119.652 120.400 -0.301 0.000 3.006 215 D HA -0.126 4.512 4.640 -0.003 0.000 0.205 215 D C -0.162 176.067 176.300 -0.120 0.000 1.075 215 D CA 0.572 54.467 54.000 -0.176 0.000 1.000 215 D CB -1.243 39.470 40.800 -0.145 0.000 1.097 215 D HN 0.073 nan 8.370 nan 0.000 0.426 216 V N 1.381 121.224 119.914 -0.119 0.000 2.455 216 V HA 0.236 4.355 4.120 -0.003 0.000 0.273 216 V C 1.023 177.077 176.094 -0.066 0.000 1.045 216 V CA -0.513 61.768 62.300 -0.032 0.000 0.976 216 V CB 1.618 33.480 31.823 0.064 0.000 0.993 216 V HN -0.042 nan 8.190 nan 0.000 0.475 217 V N 6.352 126.220 119.914 -0.078 0.000 2.583 217 V HA 0.335 4.454 4.120 -0.003 0.000 0.287 217 V C 0.103 176.070 176.094 -0.213 0.000 1.051 217 V CA -0.251 61.955 62.300 -0.157 0.000 1.010 217 V CB 1.621 33.348 31.823 -0.159 0.000 0.988 217 V HN 0.608 nan 8.190 nan 0.000 0.478 218 V N 4.665 124.404 119.914 -0.291 0.000 2.487 218 V HA 0.492 4.610 4.120 -0.003 0.000 0.298 218 V C -0.655 175.218 176.094 -0.369 0.000 1.028 218 V CA -0.684 61.470 62.300 -0.243 0.000 0.860 218 V CB 1.664 33.426 31.823 -0.100 0.000 0.991 218 V HN 0.849 nan 8.190 nan 0.000 0.427 219 H N 2.604 121.679 119.070 0.008 0.000 2.589 219 H HA 0.603 5.158 4.556 -0.002 0.000 0.335 219 H C 0.026 175.356 175.328 0.003 0.000 1.019 219 H CA -0.344 55.707 56.048 0.005 0.000 1.213 219 H CB 2.234 31.999 29.762 0.004 0.000 1.472 219 H HN 0.783 nan 8.280 nan 0.000 0.508 220 T N -1.829 112.793 114.554 0.113 0.000 2.949 220 T HA 0.471 4.820 4.350 -0.003 0.000 0.287 220 T C 1.065 175.799 174.700 0.056 0.000 1.034 220 T CA -0.516 61.622 62.100 0.064 0.000 1.018 220 T CB 1.614 70.504 68.868 0.036 0.000 1.135 220 T HN 0.697 nan 8.240 nan 0.000 0.532 221 G N 0.160 108.981 108.800 0.036 0.000 2.341 221 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.292 221 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.292 221 G C -0.224 174.689 174.900 0.021 0.000 1.021 221 G CA 0.770 45.885 45.100 0.025 0.000 0.905 221 G HN 1.082 nan 8.290 nan 0.000 0.508 222 E N -0.708 119.507 120.200 0.026 0.000 2.246 222 E HA 0.558 4.907 4.350 -0.003 0.000 0.266 222 E C -0.178 176.427 176.600 0.009 0.000 0.880 222 E CA -1.004 55.404 56.400 0.013 0.000 0.762 222 E CB 1.008 30.720 29.700 0.020 0.000 1.180 222 E HN 0.239 nan 8.360 nan 0.000 0.416 223 K N 3.259 123.658 120.400 -0.002 0.000 2.164 223 K HA 0.411 4.729 4.320 -0.003 0.000 0.258 223 K C -1.112 175.485 176.600 -0.004 0.000 0.951 223 K CA -0.741 55.546 56.287 -0.001 0.000 0.844 223 K CB 1.508 34.007 32.500 -0.002 0.000 1.099 223 K HN 0.303 nan 8.250 nan 0.000 0.435 224 V N 4.947 124.862 119.914 0.000 0.000 2.455 224 V HA 0.034 4.152 4.120 -0.003 0.000 0.273 224 V C 0.912 177.004 176.094 -0.003 0.000 1.045 224 V CA -0.188 62.111 62.300 -0.001 0.000 0.976 224 V CB 1.266 33.092 31.823 0.005 0.000 0.993 224 V HN 0.765 nan 8.190 nan 0.000 0.475 225 V N 5.537 125.448 119.914 -0.006 0.000 2.672 225 V HA 0.229 4.348 4.120 -0.003 0.000 0.242 225 V C 0.691 176.783 176.094 -0.004 0.000 1.059 225 V CA 1.142 63.438 62.300 -0.006 0.000 1.081 225 V CB 0.147 31.964 31.823 -0.009 0.000 0.752 225 V HN 1.019 nan 8.190 nan 0.000 0.472 226 R N -0.887 119.610 120.500 -0.004 0.000 2.728 226 R HA 0.472 4.811 4.340 -0.003 0.000 0.274 226 R C -2.055 174.245 176.300 -0.001 0.000 1.032 226 R CA -0.848 55.251 56.100 -0.002 0.000 0.866 226 R CB 0.889 31.188 30.300 -0.003 0.000 1.263 226 R HN 0.050 nan 8.270 nan 0.000 0.475 227 L N 1.256 122.480 121.223 0.001 0.000 2.309 227 L HA 0.534 4.872 4.340 -0.003 0.000 0.282 227 L C -0.196 176.674 176.870 0.001 0.000 1.036 227 L CA -0.773 54.069 54.840 0.002 0.000 0.806 227 L CB 1.784 43.846 42.059 0.005 0.000 1.220 227 L HN 0.666 nan 8.230 nan 0.000 0.429 228 E N 0.891 121.092 120.200 0.001 0.000 2.183 228 E HA 0.628 4.977 4.350 -0.003 0.000 0.271 228 E C -0.466 176.134 176.600 0.001 0.000 0.919 228 E CA -0.497 55.903 56.400 -0.000 0.000 0.781 228 E CB 2.497 32.196 29.700 -0.001 0.000 1.140 228 E HN 0.755 nan 8.360 nan 0.000 0.402 229 G N 1.313 110.113 108.800 0.000 0.000 2.569 229 G HA2 0.286 4.244 3.960 -0.003 0.000 0.300 229 G HA3 0.286 4.244 3.960 -0.003 0.000 0.300 229 G C -0.058 174.842 174.900 -0.001 0.000 1.269 229 G CA -0.359 44.741 45.100 0.000 0.000 0.959 229 G HN 0.434 nan 8.290 nan 0.000 0.478 230 E N -0.018 120.181 120.200 -0.001 0.000 2.288 230 E HA 0.038 4.386 4.350 -0.003 0.000 0.200 230 E C 1.843 178.442 176.600 -0.002 0.000 0.880 230 E CA 0.851 57.250 56.400 -0.002 0.000 0.971 230 E CB 0.034 29.732 29.700 -0.003 0.000 0.954 230 E HN 0.575 nan 8.360 nan 0.000 0.489 231 N N 0.318 119.016 118.700 -0.002 0.000 2.321 231 N HA 0.289 5.027 4.740 -0.003 0.000 0.242 231 N C 1.200 176.710 175.510 -0.001 0.000 1.141 231 N CA 0.487 53.535 53.050 -0.002 0.000 0.864 231 N CB 0.157 38.641 38.487 -0.004 0.000 1.100 231 N HN 0.201 nan 8.380 nan 0.000 0.510 232 G N -1.807 106.993 108.800 -0.000 0.000 2.168 232 G HA2 0.165 4.123 3.960 -0.003 0.000 0.257 232 G HA3 0.165 4.123 3.960 -0.003 0.000 0.257 232 G C 0.297 175.198 174.900 0.001 0.000 0.997 232 G CA 0.987 46.088 45.100 0.001 0.000 0.708 232 G HN 1.387 nan 8.290 nan 0.000 0.520 233 K N -0.271 120.129 120.400 -0.000 0.000 2.221 233 K HA 0.879 5.197 4.320 -0.003 0.000 0.258 233 K C 0.442 177.042 176.600 -0.000 0.000 0.944 233 K CA -0.083 56.204 56.287 -0.000 0.000 0.823 233 K CB 2.132 34.630 32.500 -0.003 0.000 1.113 233 K HN 1.447 nan 8.250 nan 0.000 0.431 234 V N 1.589 121.504 119.914 0.001 0.000 2.694 234 V HA 0.417 4.535 4.120 -0.003 0.000 0.306 234 V C 1.117 177.211 176.094 0.001 0.000 1.054 234 V CA 1.484 63.785 62.300 0.002 0.000 1.161 234 V CB 0.940 32.766 31.823 0.005 0.000 0.916 234 V HN 1.181 nan 8.190 nan 0.000 0.490 235 A N 7.089 129.910 122.820 0.001 0.000 2.263 235 A HA 0.496 4.814 4.320 -0.003 0.000 0.200 235 A C 0.790 178.375 177.584 0.002 0.000 1.428 235 A CA -0.199 51.838 52.037 0.001 0.000 1.050 235 A CB 0.467 19.467 19.000 -0.001 0.000 1.226 235 A HN 0.727 nan 8.150 nan 0.000 0.501 236 R N -0.587 119.914 120.500 0.003 0.000 2.626 236 R HA 0.570 4.909 4.340 -0.003 0.000 0.274 236 R C -1.827 174.475 176.300 0.004 0.000 1.031 236 R CA -0.529 55.572 56.100 0.003 0.000 0.898 236 R CB 2.588 32.889 30.300 0.000 0.000 1.222 236 R HN 0.018 nan 8.270 nan 0.000 0.455 237 V N 4.450 124.367 119.914 0.005 0.000 2.398 237 V HA 0.402 4.520 4.120 -0.003 0.000 0.286 237 V C -0.068 176.024 176.094 -0.004 0.000 1.026 237 V CA -0.758 61.544 62.300 0.004 0.000 0.868 237 V CB 1.501 33.331 31.823 0.011 0.000 0.982 237 V HN 0.528 nan 8.190 nan 0.000 0.443 238 I N 4.823 125.389 120.570 -0.007 0.000 2.321 238 I HA 0.412 4.580 4.170 -0.003 0.000 0.291 238 I C 0.731 176.838 176.117 -0.018 0.000 0.998 238 I CA -0.018 61.274 61.300 -0.014 0.000 1.227 238 I CB 1.327 39.320 38.000 -0.012 0.000 1.368 238 I HN 0.766 nan 8.210 nan 0.000 0.466 239 T N 0.865 115.401 114.554 -0.030 0.000 2.910 239 T HA 0.262 4.610 4.350 -0.003 0.000 0.279 239 T C 0.870 175.548 174.700 -0.035 0.000 0.989 239 T CA -0.582 61.498 62.100 -0.034 0.000 0.968 239 T CB 1.470 70.305 68.868 -0.055 0.000 1.135 239 T HN 0.590 nan 8.240 nan 0.000 0.562 240 D N -0.810 119.571 120.400 -0.032 0.000 2.378 240 D HA -0.004 4.634 4.640 -0.003 0.000 0.227 240 D C 1.072 177.349 176.300 -0.038 0.000 1.012 240 D CA 0.620 54.603 54.000 -0.028 0.000 0.905 240 D CB -0.045 40.744 40.800 -0.020 0.000 0.895 240 D HN 0.683 nan 8.370 nan 0.000 0.532 241 K N -0.758 119.606 120.400 -0.059 0.000 2.502 241 K HA 0.174 4.492 4.320 -0.003 0.000 0.211 241 K C 0.771 177.317 176.600 -0.089 0.000 1.259 241 K CA -0.161 56.082 56.287 -0.074 0.000 0.983 241 K CB 1.538 33.981 32.500 -0.095 0.000 1.054 241 K HN 0.158 nan 8.250 nan 0.000 0.572 242 R N -0.472 119.972 120.500 -0.093 0.000 2.764 242 R HA 0.290 4.629 4.340 -0.003 0.000 0.276 242 R C -1.628 174.635 176.300 -0.061 0.000 1.021 242 R CA -0.684 55.365 56.100 -0.086 0.000 0.870 242 R CB 1.038 31.256 30.300 -0.135 0.000 1.293 242 R HN -0.257 nan 8.270 nan 0.000 0.469 243 T N 1.770 116.298 114.554 -0.043 0.000 2.792 243 T HA 0.535 4.883 4.350 -0.003 0.000 0.280 243 T C -0.582 174.109 174.700 -0.015 0.000 0.990 243 T CA -0.599 61.486 62.100 -0.025 0.000 0.960 243 T CB 0.868 69.727 68.868 -0.016 0.000 0.939 243 T HN 0.291 nan 8.240 nan 0.000 0.439 244 L N 2.929 124.149 121.223 -0.005 0.000 2.341 244 L HA 0.479 4.817 4.340 -0.003 0.000 0.278 244 L C -0.142 176.736 176.870 0.012 0.000 1.005 244 L CA -1.125 53.723 54.840 0.013 0.000 0.818 244 L CB 1.588 43.664 42.059 0.029 0.000 1.259 244 L HN 0.496 nan 8.230 nan 0.000 0.418 245 D N 3.025 123.433 120.400 0.015 0.000 2.351 245 D HA 0.478 5.117 4.640 -0.003 0.000 0.251 245 D C -0.299 176.010 176.300 0.015 0.000 1.137 245 D CA 0.254 54.260 54.000 0.011 0.000 0.879 245 D CB 1.912 42.717 40.800 0.009 0.000 1.181 245 D HN 0.577 nan 8.370 nan 0.000 0.448 246 A N 2.206 125.033 122.820 0.011 0.000 2.437 246 A HA 0.271 4.589 4.320 -0.003 0.000 0.293 246 A C 0.330 177.917 177.584 0.005 0.000 1.038 246 A CA -0.763 51.281 52.037 0.012 0.000 0.708 246 A CB 1.142 20.152 19.000 0.016 0.000 1.251 246 A HN 0.521 nan 8.150 nan 0.000 0.409 247 D N 1.576 121.976 120.400 0.001 0.000 2.354 247 D HA 0.105 4.743 4.640 -0.003 0.000 0.209 247 D C 0.174 176.470 176.300 -0.006 0.000 1.015 247 D CA 0.253 54.250 54.000 -0.005 0.000 0.867 247 D CB 0.458 41.250 40.800 -0.012 0.000 0.933 247 D HN 0.317 nan 8.370 nan 0.000 0.520 248 L N 1.107 122.330 121.223 -0.001 0.000 2.409 248 L HA 0.417 4.755 4.340 -0.003 0.000 0.272 248 L C -1.610 175.267 176.870 0.013 0.000 0.980 248 L CA -0.826 54.016 54.840 0.002 0.000 0.826 248 L CB 2.449 44.505 42.059 -0.004 0.000 1.268 248 L HN -0.247 nan 8.230 nan 0.000 0.407 249 V N 6.214 126.137 119.914 0.015 0.000 2.407 249 V HA 0.489 4.607 4.120 -0.003 0.000 0.291 249 V C -0.308 175.801 176.094 0.024 0.000 1.018 249 V CA -0.559 61.753 62.300 0.020 0.000 0.842 249 V CB 1.674 33.507 31.823 0.018 0.000 0.996 249 V HN 0.506 nan 8.190 nan 0.000 0.426 250 I N 5.839 126.425 120.570 0.027 0.000 2.315 250 I HA 0.349 4.517 4.170 -0.003 0.000 0.291 250 I C -0.001 176.131 176.117 0.025 0.000 1.006 250 I CA -0.292 61.026 61.300 0.030 0.000 1.265 250 I CB 1.465 39.484 38.000 0.032 0.000 1.387 250 I HN 0.409 nan 8.210 nan 0.000 0.475 251 L N 6.358 127.596 121.223 0.025 0.000 2.283 251 L HA 0.444 4.782 4.340 -0.003 0.000 0.287 251 L C 0.586 177.467 176.870 0.018 0.000 1.073 251 L CA -0.236 54.617 54.840 0.020 0.000 0.822 251 L CB 0.898 42.970 42.059 0.021 0.000 1.186 251 L HN 0.749 nan 8.230 nan 0.000 0.436 252 A N 3.161 125.986 122.820 0.009 0.000 3.045 252 A HA 0.600 4.919 4.320 -0.003 0.000 0.244 252 A C 0.607 178.183 177.584 -0.013 0.000 0.917 252 A CA -0.084 51.951 52.037 -0.003 0.000 1.075 252 A CB 0.525 19.518 19.000 -0.012 0.000 1.202 252 A HN 0.686 nan 8.150 nan 0.000 0.486 253 A N 0.155 122.974 122.820 -0.001 0.000 2.713 253 A HA 0.617 4.935 4.320 -0.003 0.000 0.296 253 A C 1.012 178.601 177.584 0.009 0.000 1.255 253 A CA 0.420 52.456 52.037 -0.002 0.000 0.955 253 A CB -0.760 18.242 19.000 0.004 0.000 1.149 253 A HN 2.286 nan 8.150 nan 0.000 0.538 254 G N -1.128 107.681 108.800 0.014 0.000 2.699 254 G HA2 0.285 4.243 3.960 -0.003 0.000 0.686 254 G HA3 0.285 4.243 3.960 -0.003 0.000 0.686 254 G C -0.402 174.535 174.900 0.061 0.000 1.301 254 G CA -0.109 45.018 45.100 0.044 0.000 0.816 254 G HN 1.847 nan 8.290 nan 0.000 0.595 255 V N -2.822 117.157 119.914 0.109 0.000 3.040 255 V HA 0.988 5.107 4.120 -0.003 0.000 0.312 255 V C 0.164 176.327 176.094 0.115 0.000 1.115 255 V CA -0.092 62.279 62.300 0.119 0.000 0.998 255 V CB 1.860 33.778 31.823 0.158 0.000 1.042 255 V HN 1.735 nan 8.190 nan 0.000 0.433 256 S N 2.348 118.082 115.700 0.057 0.000 2.536 256 S HA 0.773 5.241 4.470 -0.003 0.000 0.298 256 S C -2.889 171.711 174.600 -0.000 0.000 1.083 256 S CA -1.246 56.935 58.200 -0.032 0.000 0.995 256 S CB 2.136 65.304 63.200 -0.052 0.000 1.058 256 S HN 0.833 nan 8.310 nan 0.000 0.488 257 P HA 0.149 nan 4.420 nan 0.000 0.267 257 P C -0.589 176.710 177.300 -0.001 0.000 1.205 257 P CA -0.168 62.934 63.100 0.003 0.000 0.765 257 P CB 0.187 31.844 31.700 -0.071 0.000 0.828 258 N N 2.315 121.030 118.700 0.025 0.000 3.254 258 N HA 0.015 4.754 4.740 -0.003 0.000 0.308 258 N C 0.154 175.663 175.510 -0.002 0.000 1.281 258 N CA 0.080 53.136 53.050 0.009 0.000 1.212 258 N CB -0.711 37.786 38.487 0.016 0.000 1.478 258 N HN 0.250 nan 8.380 nan 0.000 0.548 259 T N -2.604 111.942 114.554 -0.014 0.000 3.174 259 T HA 0.061 4.410 4.350 -0.003 0.000 0.269 259 T C 1.344 176.027 174.700 -0.028 0.000 1.017 259 T CA -0.343 61.746 62.100 -0.020 0.000 0.899 259 T CB 0.328 69.182 68.868 -0.023 0.000 1.077 259 T HN 0.086 nan 8.240 nan 0.000 0.552 260 Q N 1.260 121.043 119.800 -0.028 0.000 2.133 260 Q HA -0.105 4.234 4.340 -0.003 0.000 0.208 260 Q C 1.893 177.866 176.000 -0.045 0.000 0.991 260 Q CA 1.625 57.408 55.803 -0.034 0.000 0.867 260 Q CB -0.827 27.892 28.738 -0.030 0.000 0.911 260 Q HN 0.550 nan 8.270 nan 0.000 0.417 261 L N -0.264 120.932 121.223 -0.045 0.000 2.083 261 L HA -0.087 4.251 4.340 -0.003 0.000 0.209 261 L C 2.043 178.881 176.870 -0.052 0.000 1.083 261 L CA 2.109 56.915 54.840 -0.056 0.000 0.752 261 L CB -0.844 41.186 42.059 -0.047 0.000 0.899 261 L HN 0.285 nan 8.230 nan 0.000 0.433 262 A N -0.718 122.077 122.820 -0.043 0.000 1.897 262 A HA -0.202 4.116 4.320 -0.003 0.000 0.215 262 A C 2.494 180.054 177.584 -0.041 0.000 1.181 262 A CA 1.526 53.538 52.037 -0.041 0.000 0.620 262 A CB -0.577 18.403 19.000 -0.033 0.000 0.821 262 A HN 0.463 nan 8.150 nan 0.000 0.443 263 R N -0.139 120.337 120.500 -0.039 0.000 2.080 263 R HA -0.182 4.157 4.340 -0.003 0.000 0.236 263 R C 1.425 177.700 176.300 -0.041 0.000 1.137 263 R CA 1.996 58.074 56.100 -0.038 0.000 0.943 263 R CB -0.395 29.883 30.300 -0.037 0.000 0.846 263 R HN 0.429 nan 8.270 nan 0.000 0.431 264 D N 0.101 120.471 120.400 -0.049 0.000 2.182 264 D HA -0.142 4.496 4.640 -0.003 0.000 0.201 264 D C 1.533 177.802 176.300 -0.051 0.000 0.986 264 D CA 1.453 55.420 54.000 -0.056 0.000 0.847 264 D CB -0.155 40.595 40.800 -0.083 0.000 0.942 264 D HN 0.429 nan 8.370 nan 0.000 0.467 265 A N -0.329 122.461 122.820 -0.049 0.000 2.119 265 A HA 0.342 4.660 4.320 -0.003 0.000 0.216 265 A C 1.826 179.388 177.584 -0.036 0.000 1.152 265 A CA 1.347 53.359 52.037 -0.042 0.000 0.708 265 A CB -0.109 18.866 19.000 -0.043 0.000 0.805 265 A HN 0.285 nan 8.150 nan 0.000 0.460 266 G N -1.505 107.274 108.800 -0.035 0.000 2.134 266 G HA2 -0.162 3.796 3.960 -0.003 0.000 0.209 266 G HA3 -0.162 3.796 3.960 -0.003 0.000 0.209 266 G C 0.007 174.889 174.900 -0.031 0.000 0.993 266 G CA 0.057 45.139 45.100 -0.030 0.000 0.669 266 G HN 0.376 nan 8.290 nan 0.000 0.519 267 L N 0.877 122.080 121.223 -0.034 0.000 2.397 267 L HA 0.332 4.670 4.340 -0.003 0.000 0.271 267 L C 0.667 177.520 176.870 -0.028 0.000 1.148 267 L CA -0.689 54.130 54.840 -0.034 0.000 0.825 267 L CB 0.566 42.601 42.059 -0.039 0.000 1.117 267 L HN 0.069 nan 8.230 nan 0.000 0.456 268 E N 4.133 124.318 120.200 -0.024 0.000 2.351 268 E HA 0.255 4.604 4.350 -0.003 0.000 0.266 268 E C -0.600 175.991 176.600 -0.016 0.000 1.031 268 E CA 0.290 56.679 56.400 -0.018 0.000 0.911 268 E CB 0.746 30.438 29.700 -0.014 0.000 0.986 268 E HN 0.348 nan 8.360 nan 0.000 0.446 269 L N 2.613 123.825 121.223 -0.019 0.000 2.354 269 L HA 0.299 4.637 4.340 -0.003 0.000 0.264 269 L C 0.320 177.175 176.870 -0.025 0.000 1.008 269 L CA -1.274 53.553 54.840 -0.023 0.000 0.819 269 L CB 1.797 43.836 42.059 -0.032 0.000 1.339 269 L HN 0.449 nan 8.230 nan 0.000 0.420 270 D N 1.144 121.525 120.400 -0.031 0.000 2.411 270 D HA 0.220 4.858 4.640 -0.003 0.000 0.251 270 D C -2.116 174.153 176.300 -0.052 0.000 1.201 270 D CA -1.885 52.094 54.000 -0.035 0.000 0.996 270 D CB 0.600 41.382 40.800 -0.030 0.000 1.101 270 D HN 0.128 nan 8.370 nan 0.000 0.504 271 P HA -0.112 nan 4.420 nan 0.000 0.218 271 P C 1.273 178.528 177.300 -0.074 0.000 1.146 271 P CA 1.243 64.312 63.100 -0.052 0.000 0.813 271 P CB 0.079 31.753 31.700 -0.043 0.000 0.778 272 R N -1.133 119.303 120.500 -0.106 0.000 2.275 272 R HA 0.048 4.386 4.340 -0.003 0.000 0.199 272 R C 1.093 177.294 176.300 -0.165 0.000 0.989 272 R CA 0.965 56.970 56.100 -0.158 0.000 1.016 272 R CB -0.470 29.685 30.300 -0.242 0.000 0.918 272 R HN 0.222 nan 8.270 nan 0.000 0.473 273 G N -0.659 108.067 108.800 -0.123 0.000 2.157 273 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.248 273 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.248 273 G C 0.009 174.847 174.900 -0.104 0.000 0.979 273 G CA 0.148 45.188 45.100 -0.101 0.000 0.650 273 G HN 0.542 nan 8.290 nan 0.000 0.529 274 A N 0.229 122.968 122.820 -0.135 0.000 2.409 274 A HA 0.688 5.006 4.320 -0.003 0.000 0.262 274 A C 0.736 178.310 177.584 -0.017 0.000 1.113 274 A CA -0.241 51.743 52.037 -0.088 0.000 0.790 274 A CB 0.259 19.188 19.000 -0.119 0.000 1.046 274 A HN 0.777 nan 8.150 nan 0.000 0.496 275 I N 2.697 123.276 120.570 0.016 0.000 2.598 275 I HA -0.006 4.163 4.170 -0.003 0.000 0.284 275 I C 0.025 176.166 176.117 0.040 0.000 1.140 275 I CA 0.552 61.863 61.300 0.019 0.000 1.420 275 I CB 0.358 38.371 38.000 0.021 0.000 1.387 275 I HN 0.468 nan 8.210 nan 0.000 0.553 276 I N 7.554 128.139 120.570 0.026 0.000 2.352 276 I HA 0.211 4.379 4.170 -0.003 0.000 0.290 276 I C 0.013 176.152 176.117 0.036 0.000 1.036 276 I CA -0.394 60.928 61.300 0.038 0.000 1.336 276 I CB 0.919 38.934 38.000 0.024 0.000 1.407 276 I HN 0.340 nan 8.210 nan 0.000 0.497 277 V N 2.489 122.439 119.914 0.060 0.000 2.864 277 V HA 0.604 4.722 4.120 -0.003 0.000 0.314 277 V C -0.509 175.627 176.094 0.070 0.000 1.073 277 V CA -0.918 61.417 62.300 0.058 0.000 0.956 277 V CB 1.848 33.719 31.823 0.080 0.000 1.023 277 V HN 0.726 nan 8.190 nan 0.000 0.435 278 D N 1.259 121.694 120.400 0.059 0.000 2.447 278 D HA 0.195 4.833 4.640 -0.003 0.000 0.265 278 D C 1.299 177.661 176.300 0.103 0.000 1.250 278 D CA 0.449 54.489 54.000 0.068 0.000 1.046 278 D CB 0.578 41.406 40.800 0.047 0.000 1.095 278 D HN 0.854 nan 8.370 nan 0.000 0.555 279 T N -3.088 111.526 114.554 0.099 0.000 3.085 279 T HA -0.003 4.345 4.350 -0.003 0.000 0.263 279 T C 1.444 176.235 174.700 0.150 0.000 1.127 279 T CA 0.373 62.548 62.100 0.124 0.000 1.103 279 T CB -0.146 68.773 68.868 0.084 0.000 0.921 279 T HN 0.201 nan 8.240 nan 0.000 0.510 280 R N 0.367 120.953 120.500 0.144 0.000 2.313 280 R HA 0.359 4.697 4.340 -0.003 0.000 0.199 280 R C 0.657 177.115 176.300 0.264 0.000 0.958 280 R CA 0.089 56.301 56.100 0.187 0.000 1.047 280 R CB -0.478 29.938 30.300 0.192 0.000 0.955 280 R HN 0.211 nan 8.270 nan 0.000 0.481 281 M N -0.644 119.087 119.600 0.218 0.000 2.921 281 M HA -0.241 4.237 4.480 -0.003 0.000 0.206 281 M C -0.795 175.660 176.300 0.260 0.000 0.574 281 M CA 0.963 56.400 55.300 0.228 0.000 0.746 281 M CB -2.106 30.607 32.600 0.189 0.000 2.693 281 M HN 0.154 nan 8.290 nan 0.000 0.439 282 R N 1.111 121.674 120.500 0.105 0.000 2.340 282 R HA 0.459 4.797 4.340 -0.003 0.000 0.300 282 R C 1.277 177.517 176.300 -0.101 0.000 1.069 282 R CA 0.435 56.429 56.100 -0.178 0.000 0.984 282 R CB 0.962 31.118 30.300 -0.239 0.000 1.003 282 R HN 0.468 nan 8.270 nan 0.000 0.459 283 T N -1.174 113.297 114.554 -0.139 0.000 2.715 283 T HA -0.037 4.311 4.350 -0.003 0.000 0.320 283 T C 1.592 176.244 174.700 -0.080 0.000 1.046 283 T CA -0.090 61.962 62.100 -0.079 0.000 0.983 283 T CB 0.535 69.356 68.868 -0.079 0.000 1.183 283 T HN 0.586 nan 8.240 nan 0.000 0.522 284 S N -1.013 114.654 115.700 -0.055 0.000 2.469 284 S HA -0.059 4.409 4.470 -0.003 0.000 0.238 284 S C 0.575 175.138 174.600 -0.061 0.000 0.998 284 S CA 0.585 58.756 58.200 -0.048 0.000 0.957 284 S CB -0.532 62.648 63.200 -0.032 0.000 0.764 284 S HN 0.818 nan 8.310 nan 0.000 0.514 285 D N 2.369 122.719 120.400 -0.084 0.000 2.329 285 D HA 0.270 4.909 4.640 -0.003 0.000 0.232 285 D C -1.952 174.262 176.300 -0.144 0.000 1.088 285 D CA -2.328 51.617 54.000 -0.091 0.000 0.835 285 D CB 1.968 42.715 40.800 -0.088 0.000 1.078 285 D HN 0.011 nan 8.370 nan 0.000 0.495 286 P HA -0.020 nan 4.420 nan 0.000 0.230 286 P C 0.244 177.399 177.300 -0.241 0.000 1.158 286 P CA 0.565 63.561 63.100 -0.173 0.000 0.769 286 P CB 0.579 32.233 31.700 -0.077 0.000 0.807 287 D N -0.511 119.808 120.400 -0.134 0.000 2.349 287 D HA 0.167 4.805 4.640 -0.003 0.000 0.214 287 D C 0.723 176.938 176.300 -0.142 0.000 1.063 287 D CA 0.285 54.255 54.000 -0.049 0.000 0.847 287 D CB 0.644 41.570 40.800 0.211 0.000 0.933 287 D HN 0.293 nan 8.370 nan 0.000 0.513 288 I N 0.903 121.294 120.570 -0.298 0.000 2.418 288 I HA 0.264 4.433 4.170 -0.003 0.000 0.287 288 I C -0.574 175.325 176.117 -0.364 0.000 1.008 288 I CA -0.722 60.427 61.300 -0.252 0.000 1.104 288 I CB 1.215 39.112 38.000 -0.172 0.000 1.264 288 I HN -0.344 nan 8.210 nan 0.000 0.438 289 F N 4.267 124.172 119.950 -0.076 0.000 2.440 289 F HA 0.833 5.359 4.527 -0.003 0.000 0.328 289 F C 0.476 176.238 175.800 -0.062 0.000 1.070 289 F CA -0.590 57.375 58.000 -0.058 0.000 1.011 289 F CB 1.739 40.700 39.000 -0.065 0.000 1.226 289 F HN 0.427 nan 8.300 nan 0.000 0.491 290 A N 0.476 123.385 122.820 0.149 0.000 2.574 290 A HA 0.866 5.184 4.320 -0.003 0.000 0.297 290 A C -0.763 176.858 177.584 0.061 0.000 1.062 290 A CA -0.118 51.962 52.037 0.070 0.000 0.686 290 A CB 1.506 20.530 19.000 0.040 0.000 1.285 290 A HN 1.114 nan 8.150 nan 0.000 0.403 291 G N -0.922 107.894 108.800 0.027 0.000 2.663 291 G HA2 0.902 4.860 3.960 -0.003 0.000 0.299 291 G HA3 0.902 4.860 3.960 -0.003 0.000 0.299 291 G C 0.319 175.219 174.900 0.000 0.000 1.372 291 G CA 0.477 45.575 45.100 -0.003 0.000 0.781 291 G HN 2.579 nan 8.290 nan 0.000 0.491 292 G N -0.195 108.590 108.800 -0.025 0.000 2.499 292 G HA2 -0.154 3.804 3.960 -0.003 0.000 0.232 292 G HA3 -0.154 3.804 3.960 -0.003 0.000 0.232 292 G C 0.205 175.121 174.900 0.026 0.000 1.251 292 G CA 0.595 45.686 45.100 -0.015 0.000 0.917 292 G HN 0.860 nan 8.290 nan 0.000 0.580 293 D N 0.608 121.031 120.400 0.039 0.000 2.336 293 D HA 0.110 4.748 4.640 -0.003 0.000 0.229 293 D C 2.040 178.521 176.300 0.301 0.000 1.061 293 D CA 1.197 55.251 54.000 0.089 0.000 0.875 293 D CB -0.585 40.262 40.800 0.078 0.000 0.904 293 D HN 0.880 nan 8.370 nan 0.000 0.525 294 C N -0.938 118.487 119.300 0.209 0.000 3.038 294 C HA 0.459 4.918 4.460 -0.003 0.000 0.279 294 C C 0.852 175.949 174.990 0.178 0.000 1.276 294 C CA -0.706 58.419 59.018 0.179 0.000 1.697 294 C CB -1.059 26.732 27.740 0.085 0.000 2.032 294 C HN 0.033 nan 8.230 nan 0.000 0.636 295 V N -1.593 118.466 119.914 0.241 0.000 2.919 295 V HA 0.779 4.897 4.120 -0.003 0.000 0.316 295 V C -0.356 175.932 176.094 0.324 0.000 1.077 295 V CA -0.063 62.361 62.300 0.206 0.000 0.977 295 V CB 1.360 33.269 31.823 0.143 0.000 1.039 295 V HN 0.286 nan 8.190 nan 0.000 0.441 296 T N 3.654 118.349 114.554 0.237 0.000 2.824 296 T HA 0.748 5.097 4.350 -0.003 0.000 0.280 296 T C -0.496 174.347 174.700 0.239 0.000 0.995 296 T CA -0.428 61.831 62.100 0.265 0.000 1.009 296 T CB 0.512 69.477 68.868 0.161 0.000 0.955 296 T HN 1.084 nan 8.240 nan 0.000 0.452 297 I N 1.806 122.562 120.570 0.310 0.000 3.074 297 I HA 0.699 4.867 4.170 -0.003 0.000 0.310 297 I C -2.982 173.311 176.117 0.292 0.000 1.153 297 I CA -3.556 57.908 61.300 0.273 0.000 0.993 297 I CB 2.114 40.289 38.000 0.291 0.000 1.237 297 I HN 0.332 nan 8.210 nan 0.000 0.443 298 P HA 0.008 nan 4.420 nan 0.000 0.264 298 P C -0.850 176.582 177.300 0.219 0.000 1.193 298 P CA 0.046 63.247 63.100 0.169 0.000 0.763 298 P CB 0.249 32.003 31.700 0.091 0.000 0.810 299 N N 3.559 122.424 118.700 0.275 0.000 2.420 299 N HA 0.029 4.767 4.740 -0.003 0.000 0.262 299 N C 0.773 176.369 175.510 0.144 0.000 1.144 299 N CA 0.092 53.337 53.050 0.324 0.000 0.952 299 N CB 0.310 38.983 38.487 0.310 0.000 1.081 299 N HN 0.335 nan 8.380 nan 0.000 0.480 300 L N 3.316 124.571 121.223 0.053 0.000 2.551 300 L HA -0.035 4.303 4.340 -0.003 0.000 0.228 300 L C 1.747 178.629 176.870 0.020 0.000 1.153 300 L CA 0.152 54.995 54.840 0.005 0.000 0.851 300 L CB 0.103 42.122 42.059 -0.066 0.000 0.959 300 L HN 0.384 nan 8.230 nan 0.000 0.451 301 V N -0.924 119.019 119.914 0.049 0.000 2.436 301 V HA -0.139 3.979 4.120 -0.003 0.000 0.240 301 V C 2.567 178.703 176.094 0.070 0.000 1.040 301 V CA 1.946 64.263 62.300 0.028 0.000 1.052 301 V CB -0.092 31.736 31.823 0.009 0.000 0.707 301 V HN 0.580 nan 8.190 nan 0.000 0.469 302 T N -2.075 112.553 114.554 0.123 0.000 3.023 302 T HA 0.154 4.502 4.350 -0.003 0.000 0.266 302 T C 1.652 176.440 174.700 0.147 0.000 1.093 302 T CA 1.112 63.324 62.100 0.188 0.000 1.129 302 T CB 0.214 69.194 68.868 0.187 0.000 0.899 302 T HN 1.022 nan 8.240 nan 0.000 0.491 303 G N 1.308 110.173 108.800 0.109 0.000 2.155 303 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.257 303 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.257 303 G C -0.016 174.932 174.900 0.081 0.000 0.983 303 G CA 0.476 45.626 45.100 0.083 0.000 0.676 303 G HN 0.683 nan 8.290 nan 0.000 0.528 304 K N 0.052 120.510 120.400 0.097 0.000 2.238 304 K HA 0.508 4.826 4.320 -0.003 0.000 0.239 304 K C -2.751 173.914 176.600 0.109 0.000 0.987 304 K CA -2.277 54.061 56.287 0.085 0.000 0.857 304 K CB 1.778 34.321 32.500 0.072 0.000 1.154 304 K HN -0.130 nan 8.250 nan 0.000 0.439 305 P HA 0.007 nan 4.420 nan 0.000 0.264 305 P C -0.578 176.798 177.300 0.127 0.000 1.193 305 P CA 0.222 63.392 63.100 0.118 0.000 0.763 305 P CB 0.644 32.393 31.700 0.082 0.000 0.810 306 G N 1.629 110.546 108.800 0.195 0.000 3.042 306 G HA2 0.665 4.623 3.960 -0.003 0.000 0.278 306 G HA3 0.665 4.623 3.960 -0.003 0.000 0.278 306 G C -2.054 172.894 174.900 0.080 0.000 1.371 306 G CA -0.389 44.753 45.100 0.069 0.000 1.009 306 G HN 0.348 nan 8.290 nan 0.000 0.523 307 F N 0.242 119.895 119.950 -0.495 0.000 2.536 307 F HA 0.706 5.232 4.527 -0.002 0.000 0.322 307 F C -1.755 173.691 175.800 -0.590 0.000 1.144 307 F CA -2.237 55.572 58.000 -0.317 0.000 0.924 307 F CB 1.635 40.534 39.000 -0.170 0.000 1.181 307 F HN 0.226 nan 8.300 nan 0.000 0.438 308 F N 7.366 127.065 119.950 -0.419 0.000 2.550 308 F HA 0.353 4.878 4.527 -0.003 0.000 0.348 308 F C -2.199 173.354 175.800 -0.412 0.000 1.219 308 F CA -1.766 56.046 58.000 -0.313 0.000 1.203 308 F CB 0.913 39.864 39.000 -0.081 0.000 1.436 308 F HN 0.226 nan 8.300 nan 0.000 0.541 309 P HA 0.175 nan 4.420 nan 0.000 0.220 309 P C -0.583 176.668 177.300 -0.082 0.000 1.806 309 P CA 0.359 63.259 63.100 -0.334 0.000 0.976 309 P CB 0.185 31.631 31.700 -0.423 0.000 1.952 310 L N -0.005 121.222 121.223 0.006 0.000 2.334 310 L HA 0.507 4.845 4.340 -0.003 0.000 0.273 310 L C 2.022 178.921 176.870 0.047 0.000 1.013 310 L CA -0.653 54.231 54.840 0.073 0.000 0.816 310 L CB 1.332 43.480 42.059 0.149 0.000 1.278 310 L HN 0.087 nan 8.230 nan 0.000 0.431 311 G N 0.560 109.392 108.800 0.054 0.000 2.586 311 G HA2 -0.330 3.628 3.960 -0.003 0.000 0.218 311 G HA3 -0.330 3.628 3.960 -0.003 0.000 0.218 311 G C 1.593 176.510 174.900 0.027 0.000 1.216 311 G CA 1.261 46.382 45.100 0.035 0.000 0.786 311 G HN 0.755 nan 8.290 nan 0.000 0.583 312 S N 0.298 116.026 115.700 0.046 0.000 2.413 312 S HA -0.223 4.245 4.470 -0.003 0.000 0.237 312 S C 2.314 176.925 174.600 0.019 0.000 1.044 312 S CA 2.024 60.248 58.200 0.039 0.000 1.024 312 S CB -0.380 62.857 63.200 0.062 0.000 0.829 312 S HN 0.261 nan 8.310 nan 0.000 0.475 313 M N 1.790 121.395 119.600 0.008 0.000 2.175 313 M HA 0.049 4.527 4.480 -0.003 0.000 0.264 313 M C 2.768 178.983 176.300 -0.141 0.000 1.063 313 M CA 1.402 56.667 55.300 -0.059 0.000 1.119 313 M CB -1.933 30.638 32.600 -0.047 0.000 1.377 313 M HN 0.529 nan 8.290 nan 0.000 0.415 314 A N 1.684 124.453 122.820 -0.084 0.000 1.870 314 A HA -0.266 4.053 4.320 -0.003 0.000 0.219 314 A C 2.004 179.531 177.584 -0.095 0.000 1.224 314 A CA 2.447 54.433 52.037 -0.085 0.000 0.650 314 A CB -1.132 17.842 19.000 -0.043 0.000 0.836 314 A HN 0.493 nan 8.150 nan 0.000 0.454 315 N N -0.512 118.151 118.700 -0.061 0.000 2.149 315 N HA -0.135 4.603 4.740 -0.003 0.000 0.188 315 N C 1.875 177.348 175.510 -0.062 0.000 1.019 315 N CA 1.588 54.609 53.050 -0.048 0.000 0.857 315 N CB -0.433 38.042 38.487 -0.021 0.000 0.997 315 N HN 0.585 nan 8.380 nan 0.000 0.426 316 R N 0.656 121.111 120.500 -0.075 0.000 2.062 316 R HA 0.024 4.362 4.340 -0.003 0.000 0.229 316 R C 2.177 178.367 176.300 -0.184 0.000 1.128 316 R CA 0.978 57.050 56.100 -0.047 0.000 0.960 316 R CB -0.210 30.146 30.300 0.094 0.000 0.855 316 R HN 0.386 nan 8.270 nan 0.000 0.432 317 Q N -0.197 119.351 119.800 -0.420 0.000 2.167 317 Q HA -0.044 4.294 4.340 -0.003 0.000 0.202 317 Q C 2.213 178.079 176.000 -0.223 0.000 0.970 317 Q CA 1.247 56.759 55.803 -0.484 0.000 0.855 317 Q CB -0.108 28.291 28.738 -0.566 0.000 0.911 317 Q HN 0.472 nan 8.270 nan 0.000 0.438 318 G N 1.274 109.976 108.800 -0.163 0.000 2.418 318 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.217 318 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.217 318 G C 1.395 176.238 174.900 -0.095 0.000 1.158 318 G CA 0.730 45.762 45.100 -0.113 0.000 0.771 318 G HN 0.198 nan 8.290 nan 0.000 0.545 319 R N -0.176 120.281 120.500 -0.071 0.000 2.073 319 R HA -0.047 4.292 4.340 -0.003 0.000 0.234 319 R C 2.629 178.900 176.300 -0.048 0.000 1.134 319 R CA 1.541 57.616 56.100 -0.042 0.000 0.952 319 R CB -0.430 29.860 30.300 -0.016 0.000 0.850 319 R HN 0.238 nan 8.270 nan 0.000 0.433 320 V N 1.110 120.996 119.914 -0.046 0.000 2.343 320 V HA -0.250 3.868 4.120 -0.003 0.000 0.247 320 V C 2.281 178.305 176.094 -0.116 0.000 1.051 320 V CA 1.833 64.113 62.300 -0.032 0.000 1.036 320 V CB -0.328 31.515 31.823 0.033 0.000 0.654 320 V HN 0.345 nan 8.190 nan 0.000 0.451 321 I N 0.545 121.007 120.570 -0.180 0.000 2.252 321 I HA -0.141 4.027 4.170 -0.003 0.000 0.245 321 I C 2.636 178.510 176.117 -0.405 0.000 1.102 321 I CA 1.574 62.648 61.300 -0.377 0.000 1.385 321 I CB -0.986 36.826 38.000 -0.314 0.000 1.064 321 I HN 0.394 nan 8.210 nan 0.000 0.414 322 G N 0.414 109.091 108.800 -0.205 0.000 2.476 322 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.218 322 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.218 322 G C 1.661 176.545 174.900 -0.026 0.000 1.164 322 G CA 1.704 46.752 45.100 -0.085 0.000 0.768 322 G HN 0.299 nan 8.290 nan 0.000 0.560 323 T N 1.196 115.721 114.554 -0.048 0.000 2.777 323 T HA -0.094 4.254 4.350 -0.003 0.000 0.266 323 T C 2.327 177.011 174.700 -0.027 0.000 1.040 323 T CA 1.269 63.363 62.100 -0.010 0.000 1.141 323 T CB -0.226 68.638 68.868 -0.007 0.000 0.868 323 T HN 0.220 nan 8.240 nan 0.000 0.444 324 N N 1.202 119.828 118.700 -0.123 0.000 2.331 324 N HA 0.110 4.848 4.740 -0.003 0.000 0.180 324 N C 1.785 177.208 175.510 -0.145 0.000 1.019 324 N CA 0.488 53.475 53.050 -0.104 0.000 0.881 324 N CB -0.446 37.992 38.487 -0.082 0.000 0.972 324 N HN 0.343 nan 8.380 nan 0.000 0.435 325 L N 0.383 121.387 121.223 -0.365 0.000 2.131 325 L HA -0.043 4.295 4.340 -0.003 0.000 0.210 325 L C 1.617 178.514 176.870 0.044 0.000 1.092 325 L CA 0.865 55.531 54.840 -0.291 0.000 0.759 325 L CB -0.349 41.312 42.059 -0.664 0.000 0.903 325 L HN 0.071 nan 8.230 nan 0.000 0.435 326 A N -1.280 121.660 122.820 0.199 0.000 2.359 326 A HA 0.014 4.332 4.320 -0.003 0.000 0.240 326 A C 0.351 178.013 177.584 0.129 0.000 1.306 326 A CA 0.105 52.293 52.037 0.251 0.000 0.898 326 A CB -0.364 18.752 19.000 0.193 0.000 0.956 326 A HN 0.497 nan 8.150 nan 0.000 0.497 327 D N -1.950 118.518 120.400 0.113 0.000 3.077 327 D HA -0.145 4.493 4.640 -0.003 0.000 0.212 327 D C 0.792 177.136 176.300 0.075 0.000 1.125 327 D CA 1.338 55.396 54.000 0.097 0.000 0.970 327 D CB -1.497 39.354 40.800 0.085 0.000 1.110 327 D HN 0.653 nan 8.370 nan 0.000 0.419 328 G N 0.139 108.977 108.800 0.063 0.000 2.553 328 G HA2 0.337 4.296 3.960 -0.003 0.000 0.278 328 G HA3 0.337 4.296 3.960 -0.003 0.000 0.278 328 G C 0.005 174.941 174.900 0.061 0.000 1.349 328 G CA 0.254 45.384 45.100 0.050 0.000 1.037 328 G HN 0.080 nan 8.290 nan 0.000 0.508 329 D N -1.382 119.050 120.400 0.053 0.000 2.992 329 D HA 0.438 5.076 4.640 -0.003 0.000 0.372 329 D C 0.619 176.952 176.300 0.056 0.000 1.374 329 D CA -0.279 53.758 54.000 0.062 0.000 0.769 329 D CB 0.015 40.848 40.800 0.054 0.000 1.215 329 D HN 0.544 nan 8.370 nan 0.000 0.473 330 A N 0.533 123.385 122.820 0.052 0.000 2.462 330 A HA 0.539 4.857 4.320 -0.003 0.000 0.243 330 A C 0.682 178.313 177.584 0.079 0.000 1.076 330 A CA 0.106 52.175 52.037 0.054 0.000 0.773 330 A CB 0.214 19.239 19.000 0.041 0.000 1.010 330 A HN 0.359 nan 8.150 nan 0.000 0.493 331 T N -1.094 113.510 114.554 0.083 0.000 2.908 331 T HA 0.664 5.012 4.350 -0.003 0.000 0.290 331 T C -0.912 173.880 174.700 0.153 0.000 1.034 331 T CA -0.442 61.722 62.100 0.106 0.000 1.010 331 T CB 1.260 70.164 68.868 0.061 0.000 1.068 331 T HN 0.681 nan 8.240 nan 0.000 0.481 332 F N 4.083 124.040 119.950 0.012 0.000 2.553 332 F HA 0.508 5.033 4.527 -0.003 0.000 0.335 332 F C -2.008 173.789 175.800 -0.004 0.000 1.148 332 F CA -2.398 55.600 58.000 -0.003 0.000 0.963 332 F CB 2.412 41.411 39.000 -0.001 0.000 1.217 332 F HN 0.406 nan 8.300 nan 0.000 0.441 333 P HA 0.255 nan 4.420 nan 0.000 0.227 333 P C 0.426 177.623 177.300 -0.170 0.000 1.161 333 P CA 1.215 64.184 63.100 -0.218 0.000 0.788 333 P CB 0.694 32.247 31.700 -0.245 0.000 0.822 334 G N -0.671 107.949 108.800 -0.299 0.000 2.278 334 G HA2 0.397 4.355 3.960 -0.003 0.000 0.265 334 G HA3 0.397 4.355 3.960 -0.003 0.000 0.265 334 G C -1.833 172.862 174.900 -0.342 0.000 1.329 334 G CA -0.257 44.758 45.100 -0.142 0.000 1.017 334 G HN 0.371 nan 8.290 nan 0.000 0.472 335 A N -1.740 120.814 122.820 -0.443 0.000 2.587 335 A HA 0.926 5.244 4.320 -0.003 0.000 0.293 335 A C 0.685 177.954 177.584 -0.524 0.000 1.087 335 A CA 0.571 52.208 52.037 -0.666 0.000 0.692 335 A CB 1.405 19.672 19.000 -1.222 0.000 1.291 335 A HN 2.283 nan 8.150 nan 0.000 0.407 336 V N -1.869 117.854 119.914 -0.319 0.000 3.605 336 V HA 0.577 4.695 4.120 -0.003 0.000 0.284 336 V C 1.035 177.159 176.094 0.051 0.000 1.386 336 V CA 0.900 63.148 62.300 -0.086 0.000 1.053 336 V CB -0.055 31.735 31.823 -0.056 0.000 0.857 336 V HN 2.740 nan 8.190 nan 0.000 0.436 337 G N 0.900 109.708 108.800 0.014 0.000 2.164 337 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.212 337 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.212 337 G C 0.040 175.070 174.900 0.218 0.000 1.031 337 G CA 0.138 45.372 45.100 0.224 0.000 0.730 337 G HN 0.751 nan 8.290 nan 0.000 0.501 338 S N 0.654 116.426 115.700 0.120 0.000 2.558 338 S HA 0.533 5.001 4.470 -0.003 0.000 0.288 338 S C 0.330 175.063 174.600 0.223 0.000 1.318 338 S CA 0.740 58.987 58.200 0.080 0.000 1.056 338 S CB 0.472 63.672 63.200 -0.000 0.000 0.853 338 S HN 1.122 nan 8.310 nan 0.000 0.505 339 W N -0.815 120.529 121.300 0.073 0.000 3.066 339 W HA 0.721 5.379 4.660 -0.003 0.000 0.330 339 W C -1.569 175.015 176.519 0.107 0.000 1.253 339 W CA -1.310 56.114 57.345 0.132 0.000 1.187 339 W CB 1.124 30.750 29.460 0.278 0.000 1.434 339 W HN 0.770 nan 8.180 nan 0.000 0.572 340 A N 1.490 124.497 122.820 0.311 0.000 2.520 340 A HA 0.770 5.088 4.320 -0.003 0.000 0.298 340 A C -1.921 175.863 177.584 0.334 0.000 1.051 340 A CA -0.709 51.421 52.037 0.155 0.000 0.690 340 A CB 1.735 20.730 19.000 -0.007 0.000 1.281 340 A HN 0.769 nan 8.150 nan 0.000 0.402 341 V N 1.386 121.498 119.914 0.330 0.000 2.638 341 V HA 0.563 4.681 4.120 -0.003 0.000 0.306 341 V C -0.251 175.906 176.094 0.105 0.000 1.052 341 V CA -0.796 61.636 62.300 0.219 0.000 0.885 341 V CB 1.709 33.684 31.823 0.253 0.000 0.999 341 V HN 0.964 nan 8.190 nan 0.000 0.424 342 K N 4.407 124.825 120.400 0.030 0.000 2.211 342 K HA 0.731 5.049 4.320 -0.003 0.000 0.275 342 K C -0.864 175.699 176.600 -0.061 0.000 1.024 342 K CA -0.234 56.037 56.287 -0.026 0.000 0.887 342 K CB 0.842 33.314 32.500 -0.048 0.000 1.084 342 K HN 0.661 nan 8.250 nan 0.000 0.463 343 L N 3.386 124.580 121.223 -0.049 0.000 2.793 343 L HA 0.434 4.773 4.340 -0.003 0.000 0.242 343 L C 0.903 177.690 176.870 -0.138 0.000 1.315 343 L CA -1.026 53.764 54.840 -0.084 0.000 1.263 343 L CB -0.027 42.103 42.059 0.117 0.000 2.076 343 L HN 0.603 nan 8.230 nan 0.000 0.575 344 F N 0.005 119.970 119.950 0.026 0.000 2.060 344 F HA -0.127 4.395 4.527 -0.008 0.000 0.295 344 F C 2.114 177.914 175.800 0.000 0.000 1.120 344 F CA 1.596 59.598 58.000 0.003 0.000 1.205 344 F CB -0.023 38.973 39.000 -0.007 0.000 0.986 344 F HN 0.454 nan 8.300 nan 0.000 0.470 345 E N -1.240 119.088 120.200 0.213 0.000 2.367 345 E HA 0.211 4.559 4.350 -0.003 0.000 0.204 345 E C 1.206 177.825 176.600 0.031 0.000 0.840 345 E CA 0.263 56.730 56.400 0.112 0.000 1.051 345 E CB -0.030 29.746 29.700 0.125 0.000 1.051 345 E HN 0.229 nan 8.360 nan 0.000 0.509 346 G N 0.185 109.009 108.800 0.041 0.000 2.522 346 G HA2 0.480 4.438 3.960 -0.003 0.000 0.304 346 G HA3 0.480 4.438 3.960 -0.003 0.000 0.304 346 G C -0.441 174.264 174.900 -0.325 0.000 1.210 346 G CA -0.342 44.566 45.100 -0.319 0.000 0.960 346 G HN -0.006 nan 8.290 nan 0.000 0.497 347 S N -1.296 114.075 115.700 -0.548 0.000 2.542 347 S HA 0.764 5.232 4.470 -0.003 0.000 0.293 347 S C -0.193 174.224 174.600 -0.304 0.000 1.089 347 S CA -0.298 57.731 58.200 -0.285 0.000 0.961 347 S CB 1.834 64.913 63.200 -0.200 0.000 1.062 347 S HN 1.118 nan 8.310 nan 0.000 0.483 348 A N 1.543 124.371 122.820 0.014 0.000 2.374 348 A HA 0.934 5.253 4.320 -0.003 0.000 0.317 348 A C -0.379 177.153 177.584 -0.086 0.000 1.094 348 A CA -0.694 51.442 52.037 0.164 0.000 0.765 348 A CB 1.771 21.092 19.000 0.536 0.000 1.268 348 A HN 0.664 nan 8.150 nan 0.000 0.438 349 S N -0.498 114.932 115.700 -0.450 0.000 2.565 349 S HA 0.863 5.332 4.470 -0.003 0.000 0.269 349 S C -0.411 173.503 174.600 -1.143 0.000 1.153 349 S CA 0.251 57.855 58.200 -0.993 0.000 0.835 349 S CB 1.677 64.591 63.200 -0.475 0.000 1.122 349 S HN 2.382 nan 8.310 nan 0.000 0.462 350 G N 0.534 108.472 108.800 -1.436 0.000 2.430 350 G HA2 0.804 4.762 3.960 -0.003 0.000 0.300 350 G HA3 0.804 4.762 3.960 -0.003 0.000 0.300 350 G C -1.462 173.162 174.900 -0.461 0.000 1.330 350 G CA 0.151 44.814 45.100 -0.728 0.000 0.813 350 G HN 1.548 nan 8.290 nan 0.000 0.487 351 A N -1.621 121.160 122.820 -0.066 0.000 2.594 351 A HA 1.074 5.392 4.320 -0.003 0.000 0.296 351 A C 0.558 178.178 177.584 0.060 0.000 1.056 351 A CA 1.067 53.117 52.037 0.021 0.000 0.693 351 A CB 0.952 19.925 19.000 -0.044 0.000 1.278 351 A HN 2.877 nan 8.150 nan 0.000 0.408 352 G N -0.400 108.442 108.800 0.069 0.000 2.553 352 G HA2 0.028 3.986 3.960 -0.003 0.000 0.242 352 G HA3 0.028 3.986 3.960 -0.003 0.000 0.242 352 G C -0.236 174.693 174.900 0.049 0.000 1.277 352 G CA -0.084 45.045 45.100 0.048 0.000 0.910 352 G HN 1.533 nan 8.290 nan 0.000 0.576 353 L N 1.390 122.627 121.223 0.024 0.000 2.375 353 L HA 0.559 4.898 4.340 -0.003 0.000 0.271 353 L C 1.602 178.499 176.870 0.045 0.000 1.107 353 L CA -0.194 54.661 54.840 0.024 0.000 0.806 353 L CB 1.344 43.407 42.059 0.006 0.000 1.146 353 L HN 1.027 nan 8.230 nan 0.000 0.447 354 T N -1.422 113.168 114.554 0.060 0.000 2.816 354 T HA 0.132 4.480 4.350 -0.003 0.000 0.282 354 T C 1.078 175.816 174.700 0.064 0.000 0.993 354 T CA -0.500 61.648 62.100 0.081 0.000 0.994 354 T CB 1.704 70.630 68.868 0.096 0.000 1.025 354 T HN 0.370 nan 8.240 nan 0.000 0.529 355 V N 1.198 121.153 119.914 0.067 0.000 2.287 355 V HA -0.163 3.955 4.120 -0.003 0.000 0.248 355 V C 2.445 178.579 176.094 0.067 0.000 1.053 355 V CA 2.478 64.815 62.300 0.062 0.000 1.027 355 V CB -1.034 30.827 31.823 0.063 0.000 0.646 355 V HN 0.982 nan 8.190 nan 0.000 0.447 356 E N 0.688 120.927 120.200 0.065 0.000 2.077 356 E HA -0.057 4.291 4.350 -0.003 0.000 0.193 356 E C 2.207 178.846 176.600 0.065 0.000 0.989 356 E CA 1.422 57.858 56.400 0.060 0.000 0.800 356 E CB -0.994 28.739 29.700 0.054 0.000 0.746 356 E HN 0.681 nan 8.360 nan 0.000 0.452 357 G N 0.754 109.593 108.800 0.066 0.000 2.440 357 G HA2 -0.273 3.686 3.960 -0.003 0.000 0.218 357 G HA3 -0.273 3.686 3.960 -0.003 0.000 0.218 357 G C 1.680 176.641 174.900 0.101 0.000 1.154 357 G CA 1.011 46.153 45.100 0.069 0.000 0.767 357 G HN 0.396 nan 8.290 nan 0.000 0.552 358 A N 0.401 123.287 122.820 0.109 0.000 1.930 358 A HA 0.169 4.487 4.320 -0.003 0.000 0.217 358 A C 2.439 180.157 177.584 0.224 0.000 1.175 358 A CA 1.155 53.306 52.037 0.191 0.000 0.627 358 A CB -0.349 18.702 19.000 0.085 0.000 0.815 358 A HN 0.349 nan 8.150 nan 0.000 0.443 359 L N -0.797 120.506 121.223 0.133 0.000 2.046 359 L HA -0.217 4.121 4.340 -0.003 0.000 0.208 359 L C 3.316 180.231 176.870 0.075 0.000 1.077 359 L CA 1.499 56.399 54.840 0.100 0.000 0.747 359 L CB -0.702 41.400 42.059 0.071 0.000 0.896 359 L HN 0.510 nan 8.230 nan 0.000 0.432 360 R N 0.084 120.627 120.500 0.071 0.000 2.120 360 R HA -0.135 4.203 4.340 -0.003 0.000 0.234 360 R C 1.841 178.164 176.300 0.038 0.000 1.123 360 R CA 1.493 57.622 56.100 0.047 0.000 0.975 360 R CB -1.095 29.232 30.300 0.044 0.000 0.866 360 R HN 0.384 nan 8.270 nan 0.000 0.446 361 E N -0.677 119.563 120.200 0.068 0.000 2.511 361 E HA 0.056 4.404 4.350 -0.003 0.000 0.196 361 E C 0.996 177.534 176.600 -0.103 0.000 1.066 361 E CA 0.619 57.032 56.400 0.022 0.000 0.871 361 E CB 0.150 29.931 29.700 0.135 0.000 0.863 361 E HN 0.753 nan 8.360 nan 0.000 0.520 362 G N 1.259 110.028 108.800 -0.052 0.000 2.147 362 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.244 362 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.244 362 G C -0.246 174.562 174.900 -0.153 0.000 1.005 362 G CA 0.015 45.058 45.100 -0.094 0.000 0.713 362 G HN 0.209 nan 8.290 nan 0.000 0.515 363 Y N 0.314 120.624 120.300 0.016 0.000 2.309 363 Y HA 0.397 4.945 4.550 -0.002 0.000 0.327 363 Y C 0.950 176.860 175.900 0.016 0.000 1.172 363 Y CA -0.411 57.699 58.100 0.016 0.000 1.280 363 Y CB 0.897 39.368 38.460 0.019 0.000 1.234 363 Y HN 0.125 nan 8.280 nan 0.000 0.512 364 D N 2.709 123.209 120.400 0.167 0.000 2.545 364 D HA 0.263 4.901 4.640 -0.003 0.000 0.227 364 D C -0.571 175.796 176.300 0.111 0.000 1.150 364 D CA 0.077 54.142 54.000 0.108 0.000 1.046 364 D CB -0.565 40.279 40.800 0.074 0.000 1.098 364 D HN 0.570 nan 8.370 nan 0.000 0.502 365 A N 2.156 125.043 122.820 0.112 0.000 2.306 365 A HA 0.663 4.981 4.320 -0.003 0.000 0.330 365 A C -0.600 177.016 177.584 0.053 0.000 1.146 365 A CA -0.755 51.328 52.037 0.077 0.000 0.827 365 A CB 1.727 20.774 19.000 0.077 0.000 1.178 365 A HN 0.420 nan 8.150 nan 0.000 0.490 366 V N 2.018 121.954 119.914 0.036 0.000 2.735 366 V HA 0.499 4.618 4.120 -0.003 0.000 0.310 366 V C -0.612 175.503 176.094 0.034 0.000 1.061 366 V CA -0.896 61.425 62.300 0.034 0.000 0.913 366 V CB 1.823 33.661 31.823 0.025 0.000 1.005 366 V HN 0.943 nan 8.190 nan 0.000 0.428 367 N N 4.405 123.136 118.700 0.051 0.000 2.439 367 N HA 0.483 5.222 4.740 -0.003 0.000 0.249 367 N C -1.137 174.417 175.510 0.073 0.000 1.003 367 N CA -0.373 52.718 53.050 0.068 0.000 0.942 367 N CB 1.597 40.139 38.487 0.090 0.000 1.115 367 N HN 0.614 nan 8.380 nan 0.000 0.505 368 V N 4.143 124.080 119.914 0.038 0.000 2.394 368 V HA 0.258 4.376 4.120 -0.003 0.000 0.282 368 V C -0.279 175.817 176.094 0.003 0.000 1.031 368 V CA -0.682 61.599 62.300 -0.030 0.000 0.881 368 V CB 0.813 32.609 31.823 -0.046 0.000 0.982 368 V HN 0.728 nan 8.190 nan 0.000 0.451 369 H N 2.647 121.729 119.070 0.019 0.000 2.573 369 H HA 0.909 5.463 4.556 -0.003 0.000 0.351 369 H C -1.085 174.254 175.328 0.019 0.000 1.163 369 H CA -1.261 54.801 56.048 0.022 0.000 1.205 369 H CB 1.867 31.645 29.762 0.025 0.000 1.605 369 H HN 0.331 nan 8.280 nan 0.000 0.525 370 V N 1.684 121.676 119.914 0.129 0.000 2.808 370 V HA 0.323 4.442 4.120 -0.003 0.000 0.308 370 V C -0.927 175.231 176.094 0.107 0.000 1.099 370 V CA -0.783 61.563 62.300 0.077 0.000 0.920 370 V CB 1.864 33.705 31.823 0.029 0.000 1.014 370 V HN 0.875 nan 8.190 nan 0.000 0.425 371 E N 2.168 122.425 120.200 0.095 0.000 2.299 371 E HA 0.748 5.096 4.350 -0.003 0.000 0.265 371 E C -0.721 175.911 176.600 0.054 0.000 0.911 371 E CA -0.576 55.872 56.400 0.080 0.000 0.789 371 E CB 2.340 32.090 29.700 0.083 0.000 1.246 371 E HN 0.674 nan 8.360 nan 0.000 0.427 385 M N 4.423 124.065 119.600 0.071 0.000 2.271 385 M HA 0.740 5.219 4.480 -0.003 0.000 0.285 385 M C -0.963 175.392 176.300 0.091 0.000 1.059 385 M CA -0.468 54.876 55.300 0.072 0.000 0.940 385 M CB 2.153 34.773 32.600 0.033 0.000 1.636 385 M HN 0.819 nan 8.290 nan 0.000 0.460 386 T N 5.442 120.072 114.554 0.126 0.000 2.807 386 T HA 0.634 4.982 4.350 -0.003 0.000 0.279 386 T C -0.684 174.082 174.700 0.109 0.000 0.993 386 T CA -0.573 61.600 62.100 0.121 0.000 0.970 386 T CB 1.204 70.154 68.868 0.136 0.000 0.950 386 T HN 0.548 nan 8.240 nan 0.000 0.441 387 L N 2.941 124.218 121.223 0.090 0.000 2.346 387 L HA 0.564 4.903 4.340 -0.003 0.000 0.274 387 L C -0.069 176.860 176.870 0.097 0.000 1.007 387 L CA -0.919 53.965 54.840 0.074 0.000 0.818 387 L CB 1.910 43.993 42.059 0.041 0.000 1.284 387 L HN 0.489 nan 8.230 nan 0.000 0.424 388 Q N 2.855 122.710 119.800 0.091 0.000 2.356 388 Q HA 0.585 4.923 4.340 -0.003 0.000 0.270 388 Q C -1.547 174.492 176.000 0.064 0.000 1.058 388 Q CA -0.839 55.025 55.803 0.101 0.000 0.802 388 Q CB 3.447 32.258 28.738 0.122 0.000 1.303 388 Q HN 0.317 nan 8.270 nan 0.000 0.444 389 L N 2.331 123.582 121.223 0.046 0.000 2.362 389 L HA 0.531 4.869 4.340 -0.003 0.000 0.275 389 L C -1.410 175.471 176.870 0.018 0.000 0.998 389 L CA -0.701 54.151 54.840 0.020 0.000 0.820 389 L CB 2.101 44.162 42.059 0.003 0.000 1.270 389 L HN 0.421 nan 8.230 nan 0.000 0.415 390 V N 5.577 125.494 119.914 0.005 0.000 2.370 390 V HA 0.628 4.746 4.120 -0.003 0.000 0.283 390 V C -0.496 175.578 176.094 -0.035 0.000 1.023 390 V CA -0.622 61.676 62.300 -0.004 0.000 0.857 390 V CB 1.621 33.443 31.823 -0.001 0.000 0.985 390 V HN 0.506 nan 8.190 nan 0.000 0.443 391 V N 3.191 123.087 119.914 -0.029 0.000 2.656 391 V HA 0.396 4.514 4.120 -0.003 0.000 0.307 391 V C -0.631 175.442 176.094 -0.035 0.000 1.051 391 V CA -0.729 61.548 62.300 -0.039 0.000 0.893 391 V CB 2.276 34.088 31.823 -0.019 0.000 0.999 391 V HN 0.921 nan 8.190 nan 0.000 0.426 392 D N 3.016 123.385 120.400 -0.053 0.000 2.317 392 D HA 0.259 4.898 4.640 -0.003 0.000 0.252 392 D C 1.246 177.563 176.300 0.028 0.000 1.174 392 D CA 0.004 54.004 54.000 -0.001 0.000 0.866 392 D CB 0.977 41.776 40.800 -0.002 0.000 1.127 392 D HN 0.412 nan 8.370 nan 0.000 0.467 393 R N 3.832 124.360 120.500 0.046 0.000 2.097 393 R HA -0.113 4.225 4.340 -0.003 0.000 0.236 393 R C -0.715 175.606 176.300 0.034 0.000 1.135 393 R CA 1.658 57.779 56.100 0.035 0.000 0.934 393 R CB -1.080 29.242 30.300 0.037 0.000 0.846 393 R HN 0.543 nan 8.270 nan 0.000 0.431 394 P HA -0.071 nan 4.420 nan 0.000 0.221 394 P C 1.019 178.341 177.300 0.035 0.000 1.150 394 P CA 1.593 64.716 63.100 0.039 0.000 0.800 394 P CB -0.026 31.701 31.700 0.046 0.000 0.787 395 T N -4.593 109.986 114.554 0.042 0.000 3.037 395 T HA 0.185 4.533 4.350 -0.003 0.000 0.251 395 T C 1.057 175.766 174.700 0.015 0.000 1.079 395 T CA -0.192 61.927 62.100 0.032 0.000 1.067 395 T CB -0.450 68.444 68.868 0.044 0.000 0.948 395 T HN -0.023 nan 8.240 nan 0.000 0.496 396 R N 0.485 120.991 120.500 0.011 0.000 3.875 396 R HA -0.127 4.211 4.340 -0.003 0.000 0.321 396 R C -0.219 176.072 176.300 -0.014 0.000 1.196 396 R CA 0.382 56.481 56.100 -0.001 0.000 0.868 396 R CB -1.831 28.468 30.300 -0.002 0.000 1.333 396 R HN 0.483 nan 8.270 nan 0.000 0.522 397 R N 0.764 121.252 120.500 -0.020 0.000 2.490 397 R HA 0.265 4.603 4.340 -0.003 0.000 0.280 397 R C 0.235 176.496 176.300 -0.065 0.000 1.077 397 R CA -0.286 55.789 56.100 -0.042 0.000 1.065 397 R CB 0.988 31.257 30.300 -0.052 0.000 1.003 397 R HN -0.134 nan 8.270 nan 0.000 0.470 398 V N 5.629 125.507 119.914 -0.060 0.000 2.488 398 V HA 0.051 4.169 4.120 -0.003 0.000 0.277 398 V C 1.150 177.188 176.094 -0.093 0.000 1.046 398 V CA 0.119 62.380 62.300 -0.064 0.000 0.986 398 V CB 1.212 33.008 31.823 -0.045 0.000 0.989 398 V HN 0.721 nan 8.190 nan 0.000 0.475 399 L N 4.036 125.189 121.223 -0.117 0.000 2.638 399 L HA 0.563 4.901 4.340 -0.003 0.000 0.232 399 L C 0.956 177.778 176.870 -0.080 0.000 1.099 399 L CA 0.552 55.300 54.840 -0.155 0.000 0.883 399 L CB 0.317 42.210 42.059 -0.277 0.000 1.136 399 L HN 0.831 nan 8.230 nan 0.000 0.492 400 G N 0.134 108.906 108.800 -0.047 0.000 2.368 400 G HA2 0.472 4.431 3.960 -0.003 0.000 0.293 400 G HA3 0.472 4.431 3.960 -0.003 0.000 0.293 400 G C -2.148 172.753 174.900 0.001 0.000 1.467 400 G CA -0.390 44.704 45.100 -0.010 0.000 0.804 400 G HN -0.129 nan 8.290 nan 0.000 0.535 401 I N -0.236 120.342 120.570 0.013 0.000 2.680 401 I HA 0.615 4.784 4.170 -0.003 0.000 0.291 401 I C -1.521 174.607 176.117 0.018 0.000 1.244 401 I CA -0.631 60.674 61.300 0.009 0.000 1.042 401 I CB 2.149 40.136 38.000 -0.021 0.000 1.277 401 I HN 0.631 nan 8.210 nan 0.000 0.423 402 Q N 4.150 123.979 119.800 0.049 0.000 2.495 402 Q HA 0.930 5.269 4.340 -0.003 0.000 0.287 402 Q C -0.798 175.236 176.000 0.057 0.000 1.078 402 Q CA -0.743 55.097 55.803 0.062 0.000 0.793 402 Q CB 2.412 31.279 28.738 0.215 0.000 1.459 402 Q HN 0.845 nan 8.270 nan 0.000 0.422 403 G N -0.294 108.538 108.800 0.054 0.000 2.623 403 G HA2 0.672 4.630 3.960 -0.003 0.000 0.290 403 G HA3 0.672 4.630 3.960 -0.003 0.000 0.290 403 G C -2.273 172.741 174.900 0.190 0.000 1.437 403 G CA -0.569 44.590 45.100 0.098 0.000 0.798 403 G HN 0.376 nan 8.290 nan 0.000 0.488 404 F N 0.274 120.243 119.950 0.032 0.000 2.591 404 F HA 0.799 5.326 4.527 -0.000 0.000 0.309 404 F C -0.403 175.416 175.800 0.031 0.000 1.098 404 F CA -0.493 57.534 58.000 0.045 0.000 0.937 404 F CB 2.476 41.521 39.000 0.075 0.000 1.250 404 F HN 0.734 nan 8.300 nan 0.000 0.447 405 S N 1.594 116.982 115.700 -0.520 0.000 2.547 405 S HA 0.309 4.777 4.470 -0.003 0.000 0.270 405 S C 0.270 174.606 174.600 -0.440 0.000 1.150 405 S CA 0.023 58.043 58.200 -0.300 0.000 0.850 405 S CB 1.404 64.519 63.200 -0.142 0.000 1.118 405 S HN 0.905 nan 8.310 nan 0.000 0.461 406 T N 1.158 115.598 114.554 -0.190 0.000 3.055 406 T HA 0.210 4.558 4.350 -0.003 0.000 0.265 406 T C 0.533 175.170 174.700 -0.104 0.000 1.111 406 T CA 0.649 62.673 62.100 -0.126 0.000 1.118 406 T CB -0.614 68.243 68.868 -0.018 0.000 0.909 406 T HN 0.383 nan 8.240 nan 0.000 0.501 407 L N 2.017 123.181 121.223 -0.098 0.000 2.270 407 L HA 0.585 4.923 4.340 -0.003 0.000 0.286 407 L C 1.747 178.558 176.870 -0.099 0.000 1.059 407 L CA -0.655 54.139 54.840 -0.077 0.000 0.839 407 L CB 0.933 42.962 42.059 -0.050 0.000 1.221 407 L HN 0.175 nan 8.230 nan 0.000 0.431 408 G N 1.466 110.208 108.800 -0.098 0.000 2.453 408 G HA2 -0.212 3.747 3.960 -0.003 0.000 0.215 408 G HA3 -0.212 3.747 3.960 -0.003 0.000 0.215 408 G C 1.051 175.902 174.900 -0.082 0.000 1.201 408 G CA 0.535 45.575 45.100 -0.101 0.000 0.784 408 G HN 0.611 nan 8.290 nan 0.000 0.545 409 D N 1.039 121.401 120.400 -0.063 0.000 2.144 409 D HA -0.019 4.619 4.640 -0.003 0.000 0.200 409 D C 2.814 179.082 176.300 -0.054 0.000 0.978 409 D CA 1.128 55.096 54.000 -0.053 0.000 0.833 409 D CB -0.434 40.341 40.800 -0.041 0.000 0.961 409 D HN 0.303 nan 8.370 nan 0.000 0.470 410 A N 0.931 123.720 122.820 -0.052 0.000 1.902 410 A HA -0.152 4.166 4.320 -0.003 0.000 0.217 410 A C 2.170 179.722 177.584 -0.053 0.000 1.181 410 A CA 1.051 53.061 52.037 -0.046 0.000 0.623 410 A CB -0.644 18.334 19.000 -0.038 0.000 0.818 410 A HN 0.248 nan 8.150 nan 0.000 0.443 411 L N -0.630 120.551 121.223 -0.069 0.000 2.027 411 L HA -0.068 4.270 4.340 -0.003 0.000 0.206 411 L C 2.404 179.219 176.870 -0.092 0.000 1.074 411 L CA 2.767 57.560 54.840 -0.079 0.000 0.745 411 L CB -1.161 40.835 42.059 -0.105 0.000 0.898 411 L HN 0.326 nan 8.230 nan 0.000 0.433 412 T N 0.117 114.614 114.554 -0.096 0.000 2.665 412 T HA -0.252 4.097 4.350 -0.003 0.000 0.268 412 T C 1.871 176.524 174.700 -0.078 0.000 1.035 412 T CA 1.644 63.686 62.100 -0.097 0.000 1.151 412 T CB -0.553 68.266 68.868 -0.082 0.000 0.862 412 T HN 0.572 nan 8.240 nan 0.000 0.438 413 A N 0.850 123.633 122.820 -0.062 0.000 2.019 413 A HA -0.089 4.229 4.320 -0.003 0.000 0.219 413 A C 2.339 179.893 177.584 -0.050 0.000 1.164 413 A CA 1.497 53.504 52.037 -0.051 0.000 0.644 413 A CB -0.336 18.639 19.000 -0.040 0.000 0.805 413 A HN 0.218 nan 8.150 nan 0.000 0.449 414 R N -0.473 119.994 120.500 -0.055 0.000 2.066 414 R HA 0.147 4.485 4.340 -0.003 0.000 0.224 414 R C 1.909 178.171 176.300 -0.062 0.000 1.122 414 R CA 0.852 56.923 56.100 -0.049 0.000 0.974 414 R CB -0.503 29.772 30.300 -0.042 0.000 0.871 414 R HN 0.455 nan 8.270 nan 0.000 0.435 415 I N 1.452 121.971 120.570 -0.085 0.000 2.226 415 I HA -0.235 3.933 4.170 -0.003 0.000 0.245 415 I C 1.413 177.473 176.117 -0.095 0.000 1.100 415 I CA 1.327 62.562 61.300 -0.109 0.000 1.374 415 I CB -1.177 36.717 38.000 -0.176 0.000 1.057 415 I HN 0.147 nan 8.210 nan 0.000 0.413 416 N N 1.335 119.985 118.700 -0.084 0.000 2.104 416 N HA -0.122 4.616 4.740 -0.003 0.000 0.190 416 N C 1.957 177.433 175.510 -0.057 0.000 1.024 416 N CA 1.687 54.696 53.050 -0.068 0.000 0.853 416 N CB -0.328 38.125 38.487 -0.058 0.000 1.008 416 N HN 0.369 nan 8.380 nan 0.000 0.424 417 A N 0.351 123.140 122.820 -0.051 0.000 1.917 417 A HA -0.135 4.184 4.320 -0.003 0.000 0.219 417 A C 2.420 179.978 177.584 -0.043 0.000 1.182 417 A CA 1.805 53.816 52.037 -0.042 0.000 0.633 417 A CB -0.745 18.233 19.000 -0.037 0.000 0.819 417 A HN 0.144 nan 8.150 nan 0.000 0.448 418 V N -0.750 119.136 119.914 -0.048 0.000 2.535 418 V HA -0.049 4.069 4.120 -0.003 0.000 0.246 418 V C 2.959 179.023 176.094 -0.050 0.000 1.045 418 V CA 1.352 63.625 62.300 -0.046 0.000 1.058 418 V CB -1.032 30.765 31.823 -0.043 0.000 0.689 418 V HN 0.606 nan 8.190 nan 0.000 0.461 419 A N 1.281 124.065 122.820 -0.059 0.000 1.908 419 A HA -0.253 4.065 4.320 -0.003 0.000 0.218 419 A C 2.439 179.988 177.584 -0.059 0.000 1.181 419 A CA 2.613 54.613 52.037 -0.061 0.000 0.627 419 A CB -1.036 17.921 19.000 -0.072 0.000 0.818 419 A HN 0.625 nan 8.150 nan 0.000 0.445 420 T N -2.709 111.811 114.554 -0.057 0.000 3.072 420 T HA 0.033 4.381 4.350 -0.003 0.000 0.266 420 T C 1.627 176.294 174.700 -0.054 0.000 1.127 420 T CA 1.380 63.445 62.100 -0.057 0.000 1.107 420 T CB -0.388 68.449 68.868 -0.050 0.000 0.910 420 T HN 0.430 nan 8.240 nan 0.000 0.513 421 M N 0.213 119.783 119.600 -0.049 0.000 2.435 421 M HA 0.301 4.779 4.480 -0.003 0.000 0.265 421 M C 2.057 178.330 176.300 -0.046 0.000 1.104 421 M CA 0.662 55.935 55.300 -0.044 0.000 1.140 421 M CB -0.429 32.148 32.600 -0.038 0.000 1.372 421 M HN 0.166 nan 8.290 nan 0.000 0.456 422 L N 0.492 121.686 121.223 -0.049 0.000 2.042 422 L HA -0.193 4.145 4.340 -0.003 0.000 0.210 422 L C 2.860 179.702 176.870 -0.047 0.000 1.076 422 L CA 1.340 56.151 54.840 -0.047 0.000 0.749 422 L CB -0.941 41.091 42.059 -0.045 0.000 0.893 422 L HN 0.330 nan 8.230 nan 0.000 0.432 423 A N -1.018 121.768 122.820 -0.058 0.000 2.019 423 A HA -0.156 4.162 4.320 -0.003 0.000 0.219 423 A C 2.331 179.887 177.584 -0.047 0.000 1.164 423 A CA 1.823 53.824 52.037 -0.060 0.000 0.644 423 A CB -0.415 18.532 19.000 -0.088 0.000 0.805 423 A HN 0.383 nan 8.150 nan 0.000 0.449 424 S N -0.972 114.702 115.700 -0.043 0.000 2.603 424 S HA 0.150 4.618 4.470 -0.003 0.000 0.220 424 S C 0.217 174.801 174.600 -0.026 0.000 0.967 424 S CA 0.327 58.507 58.200 -0.034 0.000 0.920 424 S CB -0.179 63.001 63.200 -0.033 0.000 0.773 424 S HN 0.580 nan 8.310 nan 0.000 0.529 425 K N 0.927 121.310 120.400 -0.028 0.000 3.372 425 K HA -0.110 4.209 4.320 -0.003 0.000 0.272 425 K C -2.793 173.793 176.600 -0.024 0.000 1.037 425 K CA 0.294 56.567 56.287 -0.024 0.000 0.777 425 K CB -1.280 31.213 32.500 -0.012 0.000 1.347 425 K HN 0.335 nan 8.250 nan 0.000 0.460 426 P HA 0.038 nan 4.420 nan 0.000 0.272 426 P C 0.068 177.352 177.300 -0.026 0.000 1.230 426 P CA -0.148 62.937 63.100 -0.026 0.000 0.788 426 P CB 1.070 32.752 31.700 -0.029 0.000 0.949 427 T N -2.670 111.871 114.554 -0.021 0.000 2.919 427 T HA 0.259 4.607 4.350 -0.003 0.000 0.282 427 T C 1.354 176.042 174.700 -0.019 0.000 1.020 427 T CA -0.716 61.373 62.100 -0.019 0.000 0.994 427 T CB 0.198 69.059 68.868 -0.012 0.000 1.180 427 T HN 0.027 nan 8.240 nan 0.000 0.566 428 V N 0.689 120.593 119.914 -0.017 0.000 2.392 428 V HA -0.125 3.993 4.120 -0.003 0.000 0.249 428 V C 2.805 178.890 176.094 -0.015 0.000 1.059 428 V CA 2.472 64.761 62.300 -0.017 0.000 1.051 428 V CB -1.055 30.759 31.823 -0.015 0.000 0.658 428 V HN 1.057 nan 8.190 nan 0.000 0.455 429 E N 0.032 120.224 120.200 -0.013 0.000 2.110 429 E HA -0.254 4.095 4.350 -0.003 0.000 0.193 429 E C 1.784 178.376 176.600 -0.014 0.000 0.988 429 E CA 1.534 57.927 56.400 -0.012 0.000 0.804 429 E CB -0.104 29.591 29.700 -0.010 0.000 0.745 429 E HN 0.603 nan 8.360 nan 0.000 0.458 430 D N 0.215 120.606 120.400 -0.015 0.000 2.219 430 D HA -0.125 4.513 4.640 -0.003 0.000 0.205 430 D C 1.752 178.041 176.300 -0.019 0.000 0.970 430 D CA 0.661 54.651 54.000 -0.017 0.000 0.851 430 D CB 0.116 40.905 40.800 -0.019 0.000 0.943 430 D HN 0.303 nan 8.370 nan 0.000 0.488 431 I N 0.713 121.271 120.570 -0.019 0.000 2.400 431 I HA -0.103 4.065 4.170 -0.003 0.000 0.248 431 I C 2.356 178.463 176.117 -0.017 0.000 1.109 431 I CA 0.603 61.891 61.300 -0.020 0.000 1.425 431 I CB -1.211 36.776 38.000 -0.021 0.000 1.094 431 I HN -0.155 nan 8.210 nan 0.000 0.425 432 S N 1.787 117.478 115.700 -0.016 0.000 2.374 432 S HA -0.170 4.299 4.470 -0.003 0.000 0.227 432 S C 1.524 176.116 174.600 -0.013 0.000 1.037 432 S CA 1.508 59.699 58.200 -0.014 0.000 1.024 432 S CB -0.263 62.929 63.200 -0.013 0.000 0.861 432 S HN 0.472 nan 8.310 nan 0.000 0.456 433 N N 1.040 119.732 118.700 -0.014 0.000 2.280 433 N HA 0.303 5.041 4.740 -0.003 0.000 0.192 433 N C 0.084 175.585 175.510 -0.014 0.000 1.109 433 N CA 0.100 53.142 53.050 -0.013 0.000 0.855 433 N CB -0.060 38.420 38.487 -0.012 0.000 0.974 433 N HN 0.331 nan 8.380 nan 0.000 0.482 434 A N 0.979 123.789 122.820 -0.016 0.000 2.567 434 A HA -0.062 4.256 4.320 -0.003 0.000 0.240 434 A C 0.644 178.217 177.584 -0.017 0.000 1.053 434 A CA 0.116 52.142 52.037 -0.018 0.000 0.755 434 A CB -0.080 18.908 19.000 -0.021 0.000 0.978 434 A HN 0.270 nan 8.150 nan 0.000 0.507 435 E N 2.618 122.807 120.200 -0.017 0.000 2.122 435 E HA 0.313 4.661 4.350 -0.003 0.000 0.288 435 E C -0.015 176.575 176.600 -0.017 0.000 1.260 435 E CA -0.425 55.966 56.400 -0.016 0.000 1.344 435 E CB -0.180 29.511 29.700 -0.015 0.000 1.337 435 E HN 0.644 nan 8.360 nan 0.000 0.484 436 V N 0.179 120.083 119.914 -0.017 0.000 2.732 436 V HA 0.269 4.388 4.120 -0.003 0.000 0.297 436 V C 0.860 176.945 176.094 -0.016 0.000 1.060 436 V CA -0.804 61.485 62.300 -0.019 0.000 1.038 436 V CB 1.332 33.143 31.823 -0.020 0.000 1.003 436 V HN 0.041 nan 8.190 nan 0.000 0.481 447 D N 1.283 121.679 120.400 -0.007 0.000 2.399 447 D HA 0.194 4.833 4.640 -0.003 0.000 0.241 447 D C 0.653 176.949 176.300 -0.007 0.000 1.133 447 D CA 0.029 54.024 54.000 -0.008 0.000 0.890 447 D CB 1.556 42.349 40.800 -0.011 0.000 1.201 447 D HN 0.759 nan 8.370 nan 0.000 0.432 448 I N 3.431 123.998 120.570 -0.005 0.000 2.454 448 I HA -0.249 3.919 4.170 -0.003 0.000 0.254 448 I C 1.904 178.018 176.117 -0.005 0.000 1.156 448 I CA 0.767 62.066 61.300 -0.002 0.000 1.433 448 I CB 0.280 38.282 38.000 0.004 0.000 1.082 448 I HN 0.281 nan 8.210 nan 0.000 0.432 449 V N 1.500 121.408 119.914 -0.010 0.000 2.295 449 V HA -0.312 3.806 4.120 -0.003 0.000 0.246 449 V C 1.931 178.016 176.094 -0.014 0.000 1.049 449 V CA 2.617 64.909 62.300 -0.014 0.000 1.024 449 V CB -1.001 30.810 31.823 -0.019 0.000 0.648 449 V HN 0.531 nan 8.190 nan 0.000 0.447 450 N N -0.172 118.520 118.700 -0.013 0.000 2.120 450 N HA -0.152 4.586 4.740 -0.003 0.000 0.188 450 N C 1.704 177.206 175.510 -0.012 0.000 1.024 450 N CA 1.334 54.376 53.050 -0.013 0.000 0.852 450 N CB -0.232 38.248 38.487 -0.012 0.000 1.003 450 N HN 0.297 nan 8.380 nan 0.000 0.424 451 V N 1.345 121.252 119.914 -0.010 0.000 2.407 451 V HA -0.240 3.879 4.120 -0.003 0.000 0.248 451 V C 2.359 178.444 176.094 -0.015 0.000 1.055 451 V CA 1.903 64.197 62.300 -0.011 0.000 1.049 451 V CB -0.929 30.890 31.823 -0.007 0.000 0.662 451 V HN 0.369 nan 8.190 nan 0.000 0.455 452 A N 0.586 123.398 122.820 -0.013 0.000 1.902 452 A HA -0.096 4.222 4.320 -0.003 0.000 0.217 452 A C 2.430 180.001 177.584 -0.020 0.000 1.181 452 A CA 1.928 53.955 52.037 -0.016 0.000 0.623 452 A CB -1.192 17.803 19.000 -0.008 0.000 0.818 452 A HN 0.530 nan 8.150 nan 0.000 0.443 453 G N -0.125 108.665 108.800 -0.018 0.000 2.422 453 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.218 453 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.218 453 G C 1.374 176.263 174.900 -0.019 0.000 1.146 453 G CA 1.105 46.194 45.100 -0.018 0.000 0.769 453 G HN 0.541 nan 8.290 nan 0.000 0.547 454 N N 0.454 119.143 118.700 -0.019 0.000 2.135 454 N HA -0.081 4.657 4.740 -0.003 0.000 0.186 454 N C 2.346 177.842 175.510 -0.023 0.000 1.027 454 N CA 1.066 54.105 53.050 -0.018 0.000 0.849 454 N CB -0.682 37.796 38.487 -0.016 0.000 1.002 454 N HN 0.177 nan 8.380 nan 0.000 0.425 455 V N 1.611 121.507 119.914 -0.031 0.000 2.332 455 V HA -0.196 3.922 4.120 -0.003 0.000 0.248 455 V C 2.383 178.450 176.094 -0.044 0.000 1.055 455 V CA 1.830 64.103 62.300 -0.044 0.000 1.038 455 V CB -1.021 30.763 31.823 -0.065 0.000 0.651 455 V HN 0.307 nan 8.190 nan 0.000 0.450 456 A N 0.191 122.989 122.820 -0.037 0.000 1.930 456 A HA -0.265 4.053 4.320 -0.003 0.000 0.217 456 A C 2.072 179.643 177.584 -0.022 0.000 1.175 456 A CA 1.965 53.984 52.037 -0.030 0.000 0.627 456 A CB -0.634 18.352 19.000 -0.024 0.000 0.815 456 A HN 0.596 nan 8.150 nan 0.000 0.443 457 D N 0.003 120.391 120.400 -0.019 0.000 2.117 457 D HA -0.154 4.485 4.640 -0.003 0.000 0.197 457 D C 1.601 177.893 176.300 -0.014 0.000 0.987 457 D CA 1.599 55.591 54.000 -0.014 0.000 0.829 457 D CB -0.227 40.565 40.800 -0.013 0.000 0.961 457 D HN 0.338 nan 8.370 nan 0.000 0.460 458 N N -0.100 118.589 118.700 -0.018 0.000 2.084 458 N HA -0.117 4.621 4.740 -0.003 0.000 0.190 458 N C 2.039 177.538 175.510 -0.018 0.000 1.030 458 N CA 1.060 54.100 53.050 -0.018 0.000 0.849 458 N CB -0.631 37.843 38.487 -0.022 0.000 1.012 458 N HN 0.139 nan 8.380 nan 0.000 0.423 459 V N 1.757 121.656 119.914 -0.025 0.000 2.287 459 V HA -0.173 3.945 4.120 -0.003 0.000 0.248 459 V C 2.243 178.330 176.094 -0.011 0.000 1.053 459 V CA 1.252 63.538 62.300 -0.022 0.000 1.027 459 V CB -0.560 31.244 31.823 -0.031 0.000 0.646 459 V HN 0.274 nan 8.190 nan 0.000 0.447 460 L N -0.432 120.785 121.223 -0.009 0.000 2.362 460 L HA 0.036 4.375 4.340 -0.003 0.000 0.219 460 L C 1.385 178.254 176.870 -0.001 0.000 1.134 460 L CA 0.525 55.363 54.840 -0.003 0.000 0.807 460 L CB -0.596 41.462 42.059 -0.002 0.000 0.927 460 L HN 0.376 nan 8.230 nan 0.000 0.447 461 A N 0.000 122.818 122.820 -0.004 0.000 2.254 461 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 461 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 461 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 461 A HN 0.000 nan 8.150 nan 0.000 0.486