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 3a4i_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDWGRFVEEK VREIRETVGD SKAIIALSGG VDSSTAAVLA HKAIGDRLHA DATA SEQUENCE VFVNTGFLRK GEPEFVVKTF RDEFGMNLHY VDAQDRFFSA LKGVTDPEEK DATA SEQUENCE RKIIGRVFIE VFEEVAKKIG AEYLIQGTIA PXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXNLKLIEP LRDLYKDEVR ELAKFLGLPE KIYNRMPFPG PGLAVRVIGE DATA SEQUENCE VTPEKIRIVR EANAIVEEEV ERAGLRPWQA FAVLLGVKTV GVQGDIRAYK DATA SEQUENCE ETIAVRIVES IDGMTANAMN VPWEVLQRIA FRITSEIPEV GRVLYDITNK DATA SEQUENCE PPATIEFE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.044 176.300 -0.426 0.000 1.140 1 M CA 0.000 55.071 55.300 -0.382 0.000 0.988 1 M CB 0.000 32.286 32.600 -0.523 0.000 1.302 2 D N 2.184 122.265 120.400 -0.532 0.000 2.389 2 D HA 0.361 4.996 4.640 -0.008 0.000 0.256 2 D C -0.334 175.722 176.300 -0.407 0.000 1.239 2 D CA -0.009 53.768 54.000 -0.371 0.000 0.925 2 D CB 0.409 41.096 40.800 -0.187 0.000 1.145 2 D HN 0.722 nan 8.370 nan 0.000 0.542 3 W N 2.319 123.439 121.300 -0.301 0.000 2.418 3 W HA 0.093 4.749 4.660 -0.008 0.000 0.292 3 W C 2.328 178.674 176.519 -0.290 0.000 1.213 3 W CA 0.484 57.581 57.345 -0.414 0.000 1.283 3 W CB 0.114 29.036 29.460 -0.896 0.000 1.119 3 W HN 0.531 nan 8.180 nan 0.000 0.542 4 G N 0.672 109.400 108.800 -0.119 0.000 2.446 4 G HA2 -0.311 3.644 3.960 -0.008 0.000 0.217 4 G HA3 -0.311 3.644 3.960 -0.008 0.000 0.217 4 G C 1.514 176.530 174.900 0.193 0.000 1.168 4 G CA 1.228 46.449 45.100 0.201 0.000 0.771 4 G HN 0.191 nan 8.290 nan 0.000 0.551 5 R N -0.655 119.905 120.500 0.100 0.000 2.073 5 R HA -0.064 4.272 4.340 -0.008 0.000 0.234 5 R C 2.306 178.674 176.300 0.112 0.000 1.134 5 R CA 1.412 57.558 56.100 0.078 0.000 0.952 5 R CB -0.504 29.808 30.300 0.021 0.000 0.850 5 R HN 0.353 nan 8.270 nan 0.000 0.433 6 F N 0.929 120.891 119.950 0.021 0.000 2.065 6 F HA -0.272 4.250 4.527 -0.008 0.000 0.298 6 F C 1.987 177.879 175.800 0.154 0.000 1.112 6 F CA 1.869 59.918 58.000 0.082 0.000 1.212 6 F CB -0.388 38.696 39.000 0.140 0.000 0.975 6 F HN -0.173 nan 8.300 nan 0.000 0.476 7 V N 0.423 120.579 119.914 0.404 0.000 2.295 7 V HA -0.311 3.804 4.120 -0.008 0.000 0.246 7 V C 2.379 178.539 176.094 0.110 0.000 1.049 7 V CA 2.285 64.767 62.300 0.304 0.000 1.024 7 V CB -0.815 31.293 31.823 0.474 0.000 0.648 7 V HN 0.454 nan 8.190 nan 0.000 0.447 8 E N 0.057 120.326 120.200 0.116 0.000 2.058 8 E HA -0.272 4.073 4.350 -0.008 0.000 0.194 8 E C 2.217 178.809 176.600 -0.013 0.000 0.997 8 E CA 1.783 58.216 56.400 0.055 0.000 0.801 8 E CB -0.076 29.661 29.700 0.062 0.000 0.746 8 E HN 0.699 nan 8.360 nan 0.000 0.450 9 E N -0.022 120.143 120.200 -0.058 0.000 2.047 9 E HA -0.169 4.176 4.350 -0.008 0.000 0.191 9 E C 2.214 178.718 176.600 -0.160 0.000 0.987 9 E CA 0.772 57.107 56.400 -0.109 0.000 0.799 9 E CB 0.072 29.694 29.700 -0.131 0.000 0.752 9 E HN 0.067 nan 8.360 nan 0.000 0.449 10 K N 0.645 120.885 120.400 -0.266 0.000 2.057 10 K HA -0.084 4.232 4.320 -0.008 0.000 0.206 10 K C 2.234 178.764 176.600 -0.118 0.000 1.050 10 K CA 0.584 56.714 56.287 -0.262 0.000 0.935 10 K CB -0.548 31.704 32.500 -0.412 0.000 0.715 10 K HN 0.042 nan 8.250 nan 0.000 0.439 11 V N 1.586 121.460 119.914 -0.066 0.000 2.332 11 V HA -0.256 3.859 4.120 -0.008 0.000 0.248 11 V C 2.507 178.576 176.094 -0.041 0.000 1.055 11 V CA 1.677 63.961 62.300 -0.027 0.000 1.038 11 V CB -0.389 31.438 31.823 0.006 0.000 0.651 11 V HN 0.317 nan 8.190 nan 0.000 0.450 12 R N -0.328 120.145 120.500 -0.045 0.000 2.073 12 R HA -0.227 4.109 4.340 -0.008 0.000 0.234 12 R C 2.395 178.661 176.300 -0.056 0.000 1.134 12 R CA 1.899 57.972 56.100 -0.044 0.000 0.952 12 R CB -0.387 29.890 30.300 -0.039 0.000 0.850 12 R HN 0.665 nan 8.270 nan 0.000 0.433 13 E N 1.015 121.173 120.200 -0.070 0.000 2.058 13 E HA -0.211 4.134 4.350 -0.008 0.000 0.194 13 E C 1.952 178.504 176.600 -0.081 0.000 0.997 13 E CA 1.346 57.702 56.400 -0.073 0.000 0.801 13 E CB -0.068 29.580 29.700 -0.085 0.000 0.746 13 E HN 0.287 nan 8.360 nan 0.000 0.450 14 I N 0.365 120.887 120.570 -0.080 0.000 2.179 14 I HA -0.276 3.890 4.170 -0.008 0.000 0.242 14 I C 2.778 178.825 176.117 -0.116 0.000 1.088 14 I CA 1.181 62.425 61.300 -0.094 0.000 1.357 14 I CB -0.315 37.651 38.000 -0.058 0.000 1.051 14 I HN 0.079 nan 8.210 nan 0.000 0.409 15 R N 0.723 121.174 120.500 -0.081 0.000 2.096 15 R HA -0.212 4.123 4.340 -0.008 0.000 0.240 15 R C 2.197 178.447 176.300 -0.083 0.000 1.139 15 R CA 1.776 57.832 56.100 -0.073 0.000 0.952 15 R CB -0.353 29.918 30.300 -0.048 0.000 0.854 15 R HN 0.475 nan 8.270 nan 0.000 0.436 16 E N -0.745 119.409 120.200 -0.076 0.000 2.150 16 E HA -0.116 4.229 4.350 -0.008 0.000 0.193 16 E C 1.824 178.368 176.600 -0.093 0.000 0.985 16 E CA 1.480 57.840 56.400 -0.066 0.000 0.814 16 E CB 0.074 29.745 29.700 -0.048 0.000 0.752 16 E HN 0.314 nan 8.360 nan 0.000 0.466 17 T N 0.312 114.776 114.554 -0.149 0.000 2.809 17 T HA -0.065 4.281 4.350 -0.008 0.000 0.260 17 T C 2.077 176.501 174.700 -0.460 0.000 1.039 17 T CA 0.805 62.768 62.100 -0.229 0.000 1.141 17 T CB -0.013 68.717 68.868 -0.230 0.000 0.869 17 T HN -0.027 nan 8.240 nan 0.000 0.437 18 V N 0.600 120.202 119.914 -0.521 0.000 2.488 18 V HA 0.159 4.275 4.120 -0.008 0.000 0.246 18 V C 2.145 178.134 176.094 -0.175 0.000 1.046 18 V CA 1.119 63.047 62.300 -0.620 0.000 1.053 18 V CB -1.484 30.110 31.823 -0.382 0.000 0.679 18 V HN 0.735 nan 8.190 nan 0.000 0.458 19 G N 1.902 110.639 108.800 -0.104 0.000 2.622 19 G HA2 -0.430 3.526 3.960 -0.008 0.000 0.307 19 G HA3 -0.430 3.526 3.960 -0.008 0.000 0.307 19 G C 0.512 175.415 174.900 0.006 0.000 1.226 19 G CA 0.669 45.756 45.100 -0.023 0.000 0.997 19 G HN 0.664 nan 8.290 nan 0.000 0.551 20 D N 0.850 121.273 120.400 0.038 0.000 2.340 20 D HA 0.346 4.982 4.640 -0.008 0.000 0.217 20 D C 1.260 177.606 176.300 0.077 0.000 1.081 20 D CA 0.860 54.888 54.000 0.048 0.000 0.842 20 D CB -0.066 40.758 40.800 0.040 0.000 0.934 20 D HN 0.441 nan 8.370 nan 0.000 0.511 21 S N -0.067 115.702 115.700 0.114 0.000 2.634 21 S HA 0.270 4.735 4.470 -0.008 0.000 0.261 21 S C 0.407 175.108 174.600 0.168 0.000 1.271 21 S CA -0.592 57.706 58.200 0.163 0.000 0.985 21 S CB 1.084 64.464 63.200 0.300 0.000 0.968 21 S HN 0.076 nan 8.310 nan 0.000 0.568 22 K N 0.431 120.936 120.400 0.174 0.000 2.098 22 K HA 0.696 5.012 4.320 -0.008 0.000 0.258 22 K C -0.485 176.254 176.600 0.233 0.000 0.973 22 K CA -0.514 55.891 56.287 0.196 0.000 0.898 22 K CB 1.367 33.940 32.500 0.122 0.000 1.057 22 K HN 0.615 nan 8.250 nan 0.000 0.447 23 A N 2.328 125.293 122.820 0.243 0.000 2.384 23 A HA 0.736 5.052 4.320 -0.008 0.000 0.312 23 A C -1.251 176.464 177.584 0.218 0.000 1.113 23 A CA -0.806 51.372 52.037 0.236 0.000 0.779 23 A CB 0.994 20.118 19.000 0.207 0.000 1.307 23 A HN 0.784 nan 8.150 nan 0.000 0.436 24 I N 0.730 121.417 120.570 0.194 0.000 2.730 24 I HA 0.755 4.920 4.170 -0.008 0.000 0.298 24 I C -1.554 174.713 176.117 0.250 0.000 1.089 24 I CA -1.164 60.255 61.300 0.199 0.000 1.041 24 I CB 1.628 39.683 38.000 0.091 0.000 1.235 24 I HN 0.732 nan 8.210 nan 0.000 0.423 25 I N 6.042 126.769 120.570 0.260 0.000 2.686 25 I HA 0.642 4.807 4.170 -0.008 0.000 0.295 25 I C -0.766 175.506 176.117 0.258 0.000 1.114 25 I CA -0.552 60.877 61.300 0.214 0.000 1.038 25 I CB 1.935 39.998 38.000 0.105 0.000 1.238 25 I HN 0.685 nan 8.210 nan 0.000 0.420 26 A N 8.116 131.014 122.820 0.131 0.000 2.302 26 A HA 0.558 4.874 4.320 -0.008 0.000 0.295 26 A C -0.774 176.852 177.584 0.069 0.000 1.235 26 A CA -0.383 51.728 52.037 0.123 0.000 0.876 26 A CB 0.108 19.031 19.000 -0.128 0.000 1.133 26 A HN 0.694 nan 8.150 nan 0.000 0.533 27 L N 3.398 124.683 121.223 0.103 0.000 2.265 27 L HA 0.216 4.552 4.340 -0.008 0.000 0.288 27 L C 1.374 178.313 176.870 0.114 0.000 1.058 27 L CA -0.186 54.633 54.840 -0.034 0.000 0.809 27 L CB 1.629 43.547 42.059 -0.235 0.000 1.179 27 L HN 0.963 nan 8.230 nan 0.000 0.429 28 S N 0.534 116.251 115.700 0.028 0.000 2.503 28 S HA 0.141 4.606 4.470 -0.008 0.000 0.215 28 S C 1.366 176.039 174.600 0.123 0.000 1.003 28 S CA 0.314 58.575 58.200 0.102 0.000 0.910 28 S CB 0.635 63.843 63.200 0.014 0.000 0.790 28 S HN 0.992 nan 8.310 nan 0.000 0.514 29 G N 0.718 109.518 108.800 -0.001 0.000 2.217 29 G HA2 -0.126 3.829 3.960 -0.008 0.000 0.246 29 G HA3 -0.126 3.829 3.960 -0.008 0.000 0.246 29 G C 0.476 175.432 174.900 0.093 0.000 0.990 29 G CA -0.122 45.012 45.100 0.056 0.000 0.627 29 G HN 1.090 nan 8.290 nan 0.000 0.522 30 G N -0.787 108.047 108.800 0.057 0.000 2.569 30 G HA2 0.528 4.483 3.960 -0.008 0.000 0.249 30 G HA3 0.528 4.483 3.960 -0.008 0.000 0.249 30 G C 1.238 176.171 174.900 0.054 0.000 1.216 30 G CA 0.564 45.694 45.100 0.051 0.000 0.845 30 G HN 0.988 nan 8.290 nan 0.000 0.568 31 V N 0.462 120.408 119.914 0.054 0.000 2.407 31 V HA -0.131 3.984 4.120 -0.008 0.000 0.248 31 V C 2.264 178.385 176.094 0.045 0.000 1.055 31 V CA 2.791 65.131 62.300 0.067 0.000 1.049 31 V CB -0.480 31.386 31.823 0.072 0.000 0.662 31 V HN 0.704 nan 8.190 nan 0.000 0.455 32 D N 0.359 120.777 120.400 0.030 0.000 2.078 32 D HA -0.136 4.499 4.640 -0.008 0.000 0.193 32 D C 2.468 178.774 176.300 0.010 0.000 0.990 32 D CA 2.002 56.014 54.000 0.021 0.000 0.827 32 D CB -0.593 40.218 40.800 0.017 0.000 0.975 32 D HN 0.662 nan 8.370 nan 0.000 0.451 33 S N 0.068 115.762 115.700 -0.009 0.000 2.383 33 S HA -0.090 4.376 4.470 -0.008 0.000 0.227 33 S C 2.142 176.704 174.600 -0.062 0.000 1.026 33 S CA 1.189 59.367 58.200 -0.037 0.000 0.981 33 S CB -0.357 62.808 63.200 -0.059 0.000 0.818 33 S HN 0.034 nan 8.310 nan 0.000 0.472 34 S N 1.873 117.550 115.700 -0.039 0.000 2.356 34 S HA -0.092 4.373 4.470 -0.008 0.000 0.223 34 S C 2.100 176.720 174.600 0.034 0.000 1.032 34 S CA 1.776 59.984 58.200 0.013 0.000 1.005 34 S CB -1.000 62.331 63.200 0.218 0.000 0.867 34 S HN 0.738 nan 8.310 nan 0.000 0.449 35 T N 2.442 117.015 114.554 0.031 0.000 2.708 35 T HA -0.026 4.319 4.350 -0.008 0.000 0.266 35 T C 2.180 176.908 174.700 0.047 0.000 1.037 35 T CA 1.229 63.347 62.100 0.029 0.000 1.146 35 T CB -0.568 68.311 68.868 0.017 0.000 0.865 35 T HN 0.459 nan 8.240 nan 0.000 0.435 36 A N 1.533 124.379 122.820 0.044 0.000 1.908 36 A HA 0.102 4.417 4.320 -0.008 0.000 0.218 36 A C 2.643 180.256 177.584 0.047 0.000 1.181 36 A CA 1.928 53.999 52.037 0.057 0.000 0.627 36 A CB -1.130 17.898 19.000 0.047 0.000 0.818 36 A HN 0.515 nan 8.150 nan 0.000 0.445 37 A N -0.593 122.232 122.820 0.007 0.000 1.877 37 A HA -0.012 4.304 4.320 -0.008 0.000 0.216 37 A C 2.236 179.849 177.584 0.048 0.000 1.186 37 A CA 1.821 53.856 52.037 -0.002 0.000 0.620 37 A CB -0.995 17.930 19.000 -0.124 0.000 0.822 37 A HN 0.412 nan 8.150 nan 0.000 0.443 38 V N 0.139 120.065 119.914 0.019 0.000 2.343 38 V HA -0.264 3.851 4.120 -0.008 0.000 0.247 38 V C 2.574 178.751 176.094 0.138 0.000 1.051 38 V CA 1.922 64.248 62.300 0.045 0.000 1.036 38 V CB -0.781 30.997 31.823 -0.076 0.000 0.654 38 V HN 0.559 nan 8.190 nan 0.000 0.451 39 L N -0.034 121.259 121.223 0.117 0.000 2.012 39 L HA -0.202 4.134 4.340 -0.008 0.000 0.210 39 L C 2.743 179.673 176.870 0.101 0.000 1.073 39 L CA 1.785 56.699 54.840 0.123 0.000 0.748 39 L CB -0.777 41.361 42.059 0.132 0.000 0.891 39 L HN 0.380 nan 8.230 nan 0.000 0.431 40 A N -0.856 122.023 122.820 0.099 0.000 1.933 40 A HA -0.304 4.011 4.320 -0.008 0.000 0.218 40 A C 2.078 179.729 177.584 0.111 0.000 1.175 40 A CA 1.973 54.062 52.037 0.087 0.000 0.628 40 A CB -0.833 18.221 19.000 0.089 0.000 0.814 40 A HN 0.538 nan 8.150 nan 0.000 0.444 41 H N -0.063 119.039 119.070 0.053 0.000 2.353 41 H HA -0.032 4.519 4.556 -0.008 0.000 0.300 41 H C 1.952 177.319 175.328 0.065 0.000 1.090 41 H CA 2.120 58.206 56.048 0.063 0.000 1.327 41 H CB -0.109 29.705 29.762 0.086 0.000 1.383 41 H HN 0.441 nan 8.280 nan 0.000 0.508 42 K N -0.338 120.081 120.400 0.032 0.000 2.103 42 K HA -0.130 4.186 4.320 -0.008 0.000 0.207 42 K C 2.328 178.895 176.600 -0.055 0.000 1.048 42 K CA 1.012 57.283 56.287 -0.027 0.000 0.930 42 K CB -0.127 32.409 32.500 0.061 0.000 0.716 42 K HN 0.376 nan 8.250 nan 0.000 0.444 43 A N 1.433 124.241 122.820 -0.021 0.000 1.855 43 A HA -0.104 4.211 4.320 -0.008 0.000 0.215 43 A C 1.959 179.515 177.584 -0.046 0.000 1.191 43 A CA 1.689 53.710 52.037 -0.027 0.000 0.613 43 A CB -0.347 18.644 19.000 -0.015 0.000 0.829 43 A HN 0.472 nan 8.150 nan 0.000 0.442 44 I N -5.210 115.333 120.570 -0.043 0.000 4.338 44 I HA 0.517 4.683 4.170 -0.008 0.000 0.329 44 I C 1.026 177.119 176.117 -0.041 0.000 1.378 44 I CA 0.268 61.551 61.300 -0.029 0.000 1.170 44 I CB 0.008 38.011 38.000 0.006 0.000 1.206 44 I HN 0.503 nan 8.210 nan 0.000 0.432 45 G N 2.791 111.505 108.800 -0.143 0.000 2.611 45 G HA2 -0.375 3.581 3.960 -0.008 0.000 0.301 45 G HA3 -0.375 3.581 3.960 -0.008 0.000 0.301 45 G C 0.335 175.267 174.900 0.054 0.000 1.233 45 G CA 0.868 45.839 45.100 -0.216 0.000 0.993 45 G HN 0.399 nan 8.290 nan 0.000 0.553 46 D N 0.964 121.399 120.400 0.057 0.000 2.351 46 D HA -0.016 4.620 4.640 -0.008 0.000 0.216 46 D C 2.508 178.792 176.300 -0.025 0.000 0.968 46 D CA 0.838 54.859 54.000 0.035 0.000 0.899 46 D CB -0.153 40.657 40.800 0.018 0.000 0.907 46 D HN 0.511 nan 8.370 nan 0.000 0.514 47 R N -0.291 120.237 120.500 0.047 0.000 2.276 47 R HA 0.052 4.387 4.340 -0.008 0.000 0.203 47 R C 0.477 176.888 176.300 0.186 0.000 1.017 47 R CA -0.214 55.959 56.100 0.122 0.000 1.010 47 R CB 0.077 30.448 30.300 0.117 0.000 0.900 47 R HN 0.074 nan 8.270 nan 0.000 0.469 48 L N 2.127 123.425 121.223 0.125 0.000 2.313 48 L HA 0.081 4.417 4.340 -0.008 0.000 0.282 48 L C -0.562 176.359 176.870 0.084 0.000 1.092 48 L CA 0.145 55.083 54.840 0.162 0.000 0.831 48 L CB 0.312 42.477 42.059 0.176 0.000 1.159 48 L HN 0.070 nan 8.230 nan 0.000 0.442 49 H N 5.359 124.517 119.070 0.147 0.000 2.556 49 H HA 0.516 5.067 4.556 -0.007 0.000 0.310 49 H C -0.498 174.928 175.328 0.163 0.000 1.057 49 H CA -0.543 55.617 56.048 0.187 0.000 1.264 49 H CB 1.406 31.246 29.762 0.130 0.000 1.404 49 H HN 0.777 nan 8.280 nan 0.000 0.462 50 A N 4.453 127.423 122.820 0.250 0.000 2.249 50 A HA 0.411 4.727 4.320 -0.008 0.000 0.314 50 A C -0.043 177.691 177.584 0.249 0.000 1.290 50 A CA -0.627 51.513 52.037 0.172 0.000 0.893 50 A CB 0.439 19.456 19.000 0.029 0.000 1.165 50 A HN 0.458 nan 8.150 nan 0.000 0.530 51 V N 3.482 123.551 119.914 0.258 0.000 2.350 51 V HA 0.352 4.468 4.120 -0.008 0.000 0.276 51 V C -0.723 175.577 176.094 0.344 0.000 1.028 51 V CA -0.266 62.206 62.300 0.286 0.000 0.860 51 V CB 0.720 32.691 31.823 0.247 0.000 0.990 51 V HN 0.739 nan 8.190 nan 0.000 0.453 52 F N 6.288 126.321 119.950 0.139 0.000 2.375 52 F HA 0.646 5.170 4.527 -0.005 0.000 0.361 52 F C -0.304 175.530 175.800 0.057 0.000 1.117 52 F CA -1.059 57.010 58.000 0.115 0.000 1.037 52 F CB 1.457 40.542 39.000 0.142 0.000 1.192 52 F HN 0.251 nan 8.300 nan 0.000 0.452 53 V N 6.572 126.315 119.914 -0.285 0.000 2.364 53 V HA 0.174 4.290 4.120 -0.008 0.000 0.272 53 V C 0.147 175.839 176.094 -0.670 0.000 1.036 53 V CA -0.760 61.324 62.300 -0.360 0.000 0.880 53 V CB 1.061 32.904 31.823 0.033 0.000 0.991 53 V HN 0.758 nan 8.190 nan 0.000 0.460 54 N N 3.200 121.457 118.700 -0.738 0.000 2.402 54 N HA 0.042 4.778 4.740 -0.008 0.000 0.259 54 N C 1.371 176.632 175.510 -0.414 0.000 1.167 54 N CA 0.145 52.875 53.050 -0.532 0.000 0.949 54 N CB 0.758 39.011 38.487 -0.390 0.000 1.212 54 N HN 0.848 nan 8.380 nan 0.000 0.493 55 T N 0.378 114.587 114.554 -0.575 0.000 3.055 55 T HA 0.150 4.496 4.350 -0.008 0.000 0.265 55 T C 1.488 175.493 174.700 -1.158 0.000 1.111 55 T CA 0.564 61.997 62.100 -1.112 0.000 1.118 55 T CB 0.052 68.143 68.868 -1.295 0.000 0.909 55 T HN 0.611 nan 8.240 nan 0.000 0.501 56 G N 1.039 109.439 108.800 -0.668 0.000 2.175 56 G HA2 -0.219 3.737 3.960 -0.008 0.000 0.244 56 G HA3 -0.219 3.737 3.960 -0.008 0.000 0.244 56 G C 0.380 175.074 174.900 -0.344 0.000 0.982 56 G CA 0.066 44.907 45.100 -0.433 0.000 0.641 56 G HN 0.619 nan 8.290 nan 0.000 0.527 57 F N 1.080 120.955 119.950 -0.125 0.000 2.735 57 F HA 0.524 5.043 4.527 -0.013 0.000 0.304 57 F C 1.183 177.051 175.800 0.113 0.000 1.119 57 F CA -0.826 57.139 58.000 -0.057 0.000 1.280 57 F CB 0.342 39.228 39.000 -0.190 0.000 0.994 57 F HN 0.002 nan 8.300 nan 0.000 0.520 58 L N 0.427 121.778 121.223 0.214 0.000 2.454 58 L HA 0.457 4.792 4.340 -0.008 0.000 0.256 58 L C 0.732 177.675 176.870 0.121 0.000 1.136 58 L CA -0.966 54.009 54.840 0.225 0.000 0.804 58 L CB 0.693 42.852 42.059 0.168 0.000 1.181 58 L HN 0.095 nan 8.230 nan 0.000 0.469 59 R N 0.383 120.825 120.500 -0.096 0.000 2.707 59 R HA 0.135 4.470 4.340 -0.008 0.000 0.270 59 R C -0.126 176.157 176.300 -0.028 0.000 1.083 59 R CA -0.608 55.421 56.100 -0.118 0.000 1.182 59 R CB 0.385 30.486 30.300 -0.332 0.000 1.084 59 R HN 0.385 nan 8.270 nan 0.000 0.528 60 K N 0.748 121.140 120.400 -0.014 0.000 2.491 60 K HA -0.085 4.231 4.320 -0.008 0.000 0.279 60 K C 0.661 177.256 176.600 -0.009 0.000 1.026 60 K CA 1.218 57.508 56.287 0.006 0.000 1.070 60 K CB 0.039 32.539 32.500 0.000 0.000 0.887 60 K HN 0.764 nan 8.250 nan 0.000 0.481 61 G N 3.284 112.100 108.800 0.026 0.000 2.212 61 G HA2 -0.367 3.588 3.960 -0.008 0.000 0.266 61 G HA3 -0.367 3.588 3.960 -0.008 0.000 0.266 61 G C 0.772 175.718 174.900 0.078 0.000 0.978 61 G CA 0.720 45.842 45.100 0.036 0.000 0.632 61 G HN 0.778 nan 8.290 nan 0.000 0.537 62 E N 1.570 121.812 120.200 0.071 0.000 2.047 62 E HA 0.029 4.375 4.350 -0.008 0.000 0.191 62 E C 0.395 177.147 176.600 0.253 0.000 0.987 62 E CA 1.781 58.260 56.400 0.133 0.000 0.799 62 E CB -0.626 29.097 29.700 0.038 0.000 0.752 62 E HN 0.448 nan 8.360 nan 0.000 0.449 63 P HA -0.124 nan 4.420 nan 0.000 0.215 63 P C 0.725 178.174 177.300 0.247 0.000 1.153 63 P CA 1.696 65.084 63.100 0.479 0.000 0.853 63 P CB -0.006 31.963 31.700 0.449 0.000 0.788 64 E N -1.388 118.900 120.200 0.145 0.000 2.085 64 E HA -0.188 4.158 4.350 -0.008 0.000 0.194 64 E C 1.751 178.395 176.600 0.075 0.000 0.994 64 E CA 1.037 57.477 56.400 0.066 0.000 0.801 64 E CB -1.099 28.639 29.700 0.063 0.000 0.743 64 E HN 0.226 nan 8.360 nan 0.000 0.453 65 F N 0.426 120.363 119.950 -0.022 0.000 2.146 65 F HA -0.172 4.350 4.527 -0.008 0.000 0.298 65 F C 1.943 177.705 175.800 -0.063 0.000 1.096 65 F CA 0.955 58.925 58.000 -0.050 0.000 1.275 65 F CB -0.277 38.689 39.000 -0.056 0.000 1.008 65 F HN -0.148 nan 8.300 nan 0.000 0.480 66 V N -0.276 119.543 119.914 -0.159 0.000 2.307 66 V HA -0.280 3.835 4.120 -0.008 0.000 0.245 66 V C 2.420 178.410 176.094 -0.174 0.000 1.045 66 V CA 1.639 63.770 62.300 -0.282 0.000 1.024 66 V CB -0.818 30.582 31.823 -0.706 0.000 0.651 66 V HN 0.269 nan 8.190 nan 0.000 0.449 67 V N 0.486 120.326 119.914 -0.123 0.000 2.255 67 V HA -0.346 3.769 4.120 -0.008 0.000 0.247 67 V C 2.446 178.483 176.094 -0.096 0.000 1.051 67 V CA 2.588 64.857 62.300 -0.052 0.000 1.018 67 V CB -0.819 30.960 31.823 -0.074 0.000 0.641 67 V HN 0.638 nan 8.190 nan 0.000 0.445 68 K N -0.201 120.108 120.400 -0.151 0.000 2.074 68 K HA -0.231 4.084 4.320 -0.008 0.000 0.209 68 K C 2.109 178.560 176.600 -0.247 0.000 1.048 68 K CA 2.267 58.453 56.287 -0.168 0.000 0.926 68 K CB -0.403 32.012 32.500 -0.142 0.000 0.713 68 K HN 0.515 nan 8.250 nan 0.000 0.444 69 T N 0.144 114.426 114.554 -0.454 0.000 2.732 69 T HA -0.050 4.295 4.350 -0.008 0.000 0.261 69 T C 1.541 175.978 174.700 -0.438 0.000 1.040 69 T CA 1.605 63.347 62.100 -0.597 0.000 1.145 69 T CB -0.269 67.921 68.868 -1.130 0.000 0.866 69 T HN 0.203 nan 8.240 nan 0.000 0.427 70 F N 0.509 120.360 119.950 -0.165 0.000 2.262 70 F HA 0.279 4.802 4.527 -0.006 0.000 0.292 70 F C 2.660 178.417 175.800 -0.071 0.000 1.081 70 F CA 0.359 58.287 58.000 -0.121 0.000 1.355 70 F CB -0.122 38.752 39.000 -0.210 0.000 1.069 70 F HN -0.104 nan 8.300 nan 0.000 0.506 71 R N 0.607 121.154 120.500 0.079 0.000 2.052 71 R HA -0.099 4.237 4.340 -0.008 0.000 0.226 71 R C 1.586 177.881 176.300 -0.008 0.000 1.145 71 R CA 1.855 57.972 56.100 0.028 0.000 0.952 71 R CB -0.339 29.972 30.300 0.018 0.000 0.847 71 R HN 0.124 nan 8.270 nan 0.000 0.431 72 D N 0.200 120.576 120.400 -0.040 0.000 2.120 72 D HA -0.094 4.541 4.640 -0.008 0.000 0.202 72 D C 1.703 177.957 176.300 -0.077 0.000 0.972 72 D CA 1.312 55.278 54.000 -0.058 0.000 0.837 72 D CB 0.031 40.788 40.800 -0.071 0.000 0.989 72 D HN 0.403 nan 8.370 nan 0.000 0.469 73 E N -0.838 119.299 120.200 -0.104 0.000 2.166 73 E HA 0.060 4.405 4.350 -0.008 0.000 0.192 73 E C 1.598 178.047 176.600 -0.252 0.000 0.967 73 E CA 0.174 56.463 56.400 -0.185 0.000 0.840 73 E CB 0.019 29.579 29.700 -0.234 0.000 0.795 73 E HN 0.175 nan 8.360 nan 0.000 0.470 74 F N 0.236 120.082 119.950 -0.172 0.000 2.664 74 F HA 0.187 4.710 4.527 -0.007 0.000 0.296 74 F C 1.559 177.298 175.800 -0.101 0.000 1.125 74 F CA 0.697 58.618 58.000 -0.131 0.000 1.444 74 F CB 0.573 39.475 39.000 -0.163 0.000 1.114 74 F HN 0.090 nan 8.300 nan 0.000 0.576 75 G N 1.246 110.070 108.800 0.040 0.000 2.198 75 G HA2 -0.327 3.628 3.960 -0.008 0.000 0.260 75 G HA3 -0.327 3.628 3.960 -0.008 0.000 0.260 75 G C 0.369 175.234 174.900 -0.057 0.000 1.025 75 G CA -0.068 45.046 45.100 0.023 0.000 0.769 75 G HN 0.215 nan 8.290 nan 0.000 0.507 76 M N -0.321 119.169 119.600 -0.184 0.000 2.226 76 M HA 0.163 4.638 4.480 -0.008 0.000 0.324 76 M C 0.847 177.098 176.300 -0.082 0.000 1.112 76 M CA -0.353 54.773 55.300 -0.290 0.000 1.176 76 M CB 0.329 32.796 32.600 -0.222 0.000 1.430 76 M HN 0.081 nan 8.290 nan 0.000 0.462 77 N N 2.856 121.520 118.700 -0.061 0.000 2.895 77 N HA 0.207 4.943 4.740 -0.008 0.000 0.277 77 N C -1.602 173.900 175.510 -0.012 0.000 1.185 77 N CA -0.153 52.848 53.050 -0.081 0.000 1.106 77 N CB -0.350 38.009 38.487 -0.213 0.000 1.422 77 N HN 0.398 nan 8.380 nan 0.000 0.521 78 L N 3.570 124.796 121.223 0.005 0.000 2.292 78 L HA 0.288 4.623 4.340 -0.008 0.000 0.284 78 L C -0.297 176.610 176.870 0.062 0.000 1.065 78 L CA -0.351 54.549 54.840 0.101 0.000 0.806 78 L CB 0.574 42.703 42.059 0.116 0.000 1.175 78 L HN 0.421 nan 8.230 nan 0.000 0.431 79 H N 5.487 124.652 119.070 0.157 0.000 2.641 79 H HA 0.102 4.654 4.556 -0.006 0.000 0.295 79 H C -1.362 174.090 175.328 0.207 0.000 1.070 79 H CA -0.364 55.777 56.048 0.156 0.000 1.257 79 H CB 0.622 30.449 29.762 0.108 0.000 1.393 79 H HN 0.639 nan 8.280 nan 0.000 0.464 80 Y N 4.022 124.431 120.300 0.182 0.000 2.404 80 Y HA 0.256 4.803 4.550 -0.004 0.000 0.344 80 Y C -0.797 175.159 175.900 0.094 0.000 0.995 80 Y CA -0.587 57.620 58.100 0.179 0.000 1.201 80 Y CB 0.548 39.114 38.460 0.177 0.000 1.151 80 Y HN 0.260 nan 8.280 nan 0.000 0.517 81 V N 6.858 126.450 119.914 -0.537 0.000 2.350 81 V HA 0.132 4.248 4.120 -0.008 0.000 0.285 81 V C -0.512 175.225 176.094 -0.596 0.000 1.014 81 V CA -0.976 61.087 62.300 -0.396 0.000 0.831 81 V CB 1.303 33.007 31.823 -0.198 0.000 1.000 81 V HN 0.717 nan 8.190 nan 0.000 0.433 82 D N 4.481 124.625 120.400 -0.426 0.000 2.393 82 D HA 0.415 5.050 4.640 -0.008 0.000 0.232 82 D C 0.496 176.725 176.300 -0.118 0.000 1.192 82 D CA 0.001 53.835 54.000 -0.277 0.000 0.882 82 D CB 1.817 42.566 40.800 -0.086 0.000 1.038 82 D HN 0.655 nan 8.370 nan 0.000 0.499 83 A N 4.011 126.784 122.820 -0.079 0.000 2.535 83 A HA 0.060 4.375 4.320 -0.008 0.000 0.273 83 A C 1.663 179.350 177.584 0.171 0.000 1.267 83 A CA -0.180 51.892 52.037 0.059 0.000 0.940 83 A CB 0.185 19.289 19.000 0.174 0.000 1.101 83 A HN 0.567 nan 8.150 nan 0.000 0.521 84 Q N 0.363 120.213 119.800 0.083 0.000 2.077 84 Q HA -0.252 4.084 4.340 -0.008 0.000 0.206 84 Q C 1.617 177.793 176.000 0.293 0.000 0.989 84 Q CA 1.809 57.701 55.803 0.148 0.000 0.853 84 Q CB -0.278 28.557 28.738 0.162 0.000 0.907 84 Q HN 0.829 nan 8.270 nan 0.000 0.418 85 D N 0.747 121.258 120.400 0.186 0.000 2.149 85 D HA -0.203 4.432 4.640 -0.008 0.000 0.198 85 D C 1.818 178.208 176.300 0.150 0.000 0.990 85 D CA 1.018 55.118 54.000 0.166 0.000 0.839 85 D CB 0.099 40.944 40.800 0.075 0.000 0.948 85 D HN 0.204 nan 8.370 nan 0.000 0.460 86 R N -0.854 119.689 120.500 0.072 0.000 2.081 86 R HA -0.112 4.223 4.340 -0.008 0.000 0.235 86 R C 2.579 178.837 176.300 -0.069 0.000 1.131 86 R CA 1.157 57.224 56.100 -0.054 0.000 0.960 86 R CB -0.456 29.724 30.300 -0.200 0.000 0.856 86 R HN 0.276 nan 8.270 nan 0.000 0.436 87 F N -0.402 119.545 119.950 -0.006 0.000 2.128 87 F HA -0.095 4.435 4.527 0.004 0.000 0.295 87 F C 2.050 177.912 175.800 0.102 0.000 1.100 87 F CA 1.120 59.114 58.000 -0.009 0.000 1.260 87 F CB -0.435 38.416 39.000 -0.247 0.000 1.009 87 F HN -0.127 nan 8.300 nan 0.000 0.476 88 F N -0.336 119.793 119.950 0.299 0.000 2.102 88 F HA -0.210 4.313 4.527 -0.007 0.000 0.298 88 F C 2.830 178.727 175.800 0.161 0.000 1.105 88 F CA 1.679 59.840 58.000 0.268 0.000 1.239 88 F CB -1.176 37.933 39.000 0.182 0.000 0.991 88 F HN -0.092 nan 8.300 nan 0.000 0.474 89 S N -0.105 115.775 115.700 0.299 0.000 2.383 89 S HA -0.200 4.265 4.470 -0.008 0.000 0.229 89 S C 2.256 176.924 174.600 0.114 0.000 1.030 89 S CA 1.159 59.456 58.200 0.162 0.000 1.002 89 S CB -0.559 62.698 63.200 0.096 0.000 0.829 89 S HN 0.296 nan 8.310 nan 0.000 0.467 90 A N 0.670 123.545 122.820 0.093 0.000 2.019 90 A HA 0.168 4.483 4.320 -0.008 0.000 0.219 90 A C 1.948 179.578 177.584 0.076 0.000 1.164 90 A CA 1.016 53.083 52.037 0.050 0.000 0.644 90 A CB -0.461 18.536 19.000 -0.005 0.000 0.805 90 A HN 0.595 nan 8.150 nan 0.000 0.449 91 L N -0.767 120.531 121.223 0.125 0.000 2.607 91 L HA 0.094 4.429 4.340 -0.008 0.000 0.228 91 L C 0.236 177.164 176.870 0.097 0.000 1.123 91 L CA -0.202 54.700 54.840 0.104 0.000 0.890 91 L CB -0.028 42.098 42.059 0.112 0.000 1.103 91 L HN 0.180 nan 8.230 nan 0.000 0.468 92 K N 0.858 121.320 120.400 0.104 0.000 2.491 92 K HA 0.087 4.402 4.320 -0.008 0.000 0.279 92 K C 1.218 177.851 176.600 0.056 0.000 1.026 92 K CA 0.851 57.190 56.287 0.086 0.000 1.070 92 K CB 0.299 32.844 32.500 0.076 0.000 0.887 92 K HN 0.283 nan 8.250 nan 0.000 0.481 93 G N 1.495 110.325 108.800 0.050 0.000 2.184 93 G HA2 -0.262 3.693 3.960 -0.008 0.000 0.264 93 G HA3 -0.262 3.693 3.960 -0.008 0.000 0.264 93 G C 0.132 175.047 174.900 0.025 0.000 0.975 93 G CA 0.138 45.258 45.100 0.033 0.000 0.642 93 G HN 0.445 nan 8.290 nan 0.000 0.536 94 V N 1.722 121.652 119.914 0.026 0.000 2.406 94 V HA 0.550 4.665 4.120 -0.008 0.000 0.272 94 V C 1.441 177.539 176.094 0.006 0.000 1.043 94 V CA 0.839 63.148 62.300 0.015 0.000 0.915 94 V CB 1.247 33.079 31.823 0.014 0.000 0.988 94 V HN 0.662 nan 8.190 nan 0.000 0.466 95 T N -0.396 114.160 114.554 0.002 0.000 2.955 95 T HA 0.100 4.445 4.350 -0.008 0.000 0.251 95 T C 0.467 175.163 174.700 -0.006 0.000 1.002 95 T CA -0.045 62.054 62.100 -0.002 0.000 0.970 95 T CB -0.007 68.863 68.868 0.003 0.000 1.091 95 T HN 0.550 nan 8.240 nan 0.000 0.495 96 D N 3.315 123.712 120.400 -0.005 0.000 2.401 96 D HA 0.233 4.869 4.640 -0.008 0.000 0.254 96 D C -1.527 174.765 176.300 -0.013 0.000 1.192 96 D CA -1.943 52.054 54.000 -0.006 0.000 0.885 96 D CB 1.458 42.256 40.800 -0.004 0.000 1.147 96 D HN -0.012 nan 8.370 nan 0.000 0.478 97 P HA -0.165 nan 4.420 nan 0.000 0.215 97 P C 0.772 178.055 177.300 -0.028 0.000 1.153 97 P CA 1.187 64.273 63.100 -0.024 0.000 0.853 97 P CB 0.165 31.857 31.700 -0.013 0.000 0.788 98 E N -0.489 119.700 120.200 -0.018 0.000 2.077 98 E HA -0.233 4.112 4.350 -0.008 0.000 0.193 98 E C 2.046 178.637 176.600 -0.015 0.000 0.989 98 E CA 1.071 57.461 56.400 -0.017 0.000 0.800 98 E CB -0.310 29.383 29.700 -0.012 0.000 0.746 98 E HN 0.259 nan 8.360 nan 0.000 0.452 99 E N 1.525 121.719 120.200 -0.011 0.000 2.077 99 E HA -0.170 4.176 4.350 -0.008 0.000 0.193 99 E C 1.730 178.326 176.600 -0.007 0.000 0.989 99 E CA 1.347 57.743 56.400 -0.006 0.000 0.800 99 E CB 0.083 29.782 29.700 -0.003 0.000 0.746 99 E HN 0.075 nan 8.360 nan 0.000 0.452 100 K N -0.123 120.264 120.400 -0.020 0.000 2.032 100 K HA -0.147 4.168 4.320 -0.008 0.000 0.209 100 K C 2.390 178.973 176.600 -0.030 0.000 1.048 100 K CA 1.718 57.983 56.287 -0.035 0.000 0.927 100 K CB -0.175 32.280 32.500 -0.075 0.000 0.712 100 K HN 0.047 nan 8.250 nan 0.000 0.441 101 R N 0.891 121.368 120.500 -0.038 0.000 2.081 101 R HA -0.126 4.210 4.340 -0.008 0.000 0.235 101 R C 2.383 178.684 176.300 0.002 0.000 1.131 101 R CA 1.362 57.442 56.100 -0.032 0.000 0.960 101 R CB -0.150 30.123 30.300 -0.045 0.000 0.856 101 R HN 0.158 nan 8.270 nan 0.000 0.436 102 K N 1.098 121.501 120.400 0.005 0.000 2.057 102 K HA -0.136 4.179 4.320 -0.008 0.000 0.207 102 K C 1.994 178.615 176.600 0.036 0.000 1.049 102 K CA 1.361 57.658 56.287 0.016 0.000 0.931 102 K CB -0.045 32.460 32.500 0.009 0.000 0.714 102 K HN 0.100 nan 8.250 nan 0.000 0.440 103 I N 0.965 121.558 120.570 0.037 0.000 2.252 103 I HA -0.276 3.890 4.170 -0.008 0.000 0.245 103 I C 2.237 178.415 176.117 0.102 0.000 1.102 103 I CA 1.082 62.411 61.300 0.049 0.000 1.385 103 I CB -0.151 37.875 38.000 0.043 0.000 1.064 103 I HN 0.179 nan 8.210 nan 0.000 0.414 104 I N 0.610 121.273 120.570 0.155 0.000 2.226 104 I HA -0.233 3.932 4.170 -0.008 0.000 0.245 104 I C 2.666 178.978 176.117 0.325 0.000 1.100 104 I CA 1.619 63.115 61.300 0.327 0.000 1.374 104 I CB -0.899 37.251 38.000 0.251 0.000 1.057 104 I HN 0.273 nan 8.210 nan 0.000 0.413 105 G N 0.599 109.502 108.800 0.171 0.000 2.446 105 G HA2 -0.299 3.656 3.960 -0.008 0.000 0.217 105 G HA3 -0.299 3.656 3.960 -0.008 0.000 0.217 105 G C 1.769 176.773 174.900 0.174 0.000 1.168 105 G CA 0.843 46.034 45.100 0.151 0.000 0.771 105 G HN 0.285 nan 8.290 nan 0.000 0.551 106 R N -0.090 120.472 120.500 0.103 0.000 2.080 106 R HA -0.070 4.265 4.340 -0.008 0.000 0.236 106 R C 2.657 178.969 176.300 0.020 0.000 1.137 106 R CA 1.807 57.939 56.100 0.054 0.000 0.943 106 R CB -0.499 29.811 30.300 0.017 0.000 0.846 106 R HN 0.258 nan 8.270 nan 0.000 0.431 107 V N 0.877 120.770 119.914 -0.036 0.000 2.343 107 V HA -0.233 3.882 4.120 -0.008 0.000 0.247 107 V C 2.068 178.037 176.094 -0.207 0.000 1.051 107 V CA 1.898 64.025 62.300 -0.287 0.000 1.036 107 V CB -0.714 30.674 31.823 -0.725 0.000 0.654 107 V HN 0.332 nan 8.190 nan 0.000 0.451 108 F N 0.433 120.421 119.950 0.063 0.000 2.095 108 F HA -0.216 4.303 4.527 -0.013 0.000 0.298 108 F C 2.207 178.085 175.800 0.129 0.000 1.104 108 F CA 1.735 59.887 58.000 0.254 0.000 1.232 108 F CB -0.140 39.028 39.000 0.279 0.000 0.987 108 F HN 0.029 nan 8.300 nan 0.000 0.475 109 I N 0.777 121.454 120.570 0.178 0.000 2.226 109 I HA -0.261 3.905 4.170 -0.008 0.000 0.245 109 I C 2.294 178.407 176.117 -0.006 0.000 1.100 109 I CA 1.425 62.788 61.300 0.105 0.000 1.374 109 I CB -1.518 36.559 38.000 0.128 0.000 1.057 109 I HN 0.305 nan 8.210 nan 0.000 0.413 110 E N 0.275 120.442 120.200 -0.055 0.000 2.058 110 E HA -0.192 4.153 4.350 -0.008 0.000 0.194 110 E C 2.380 178.897 176.600 -0.139 0.000 0.997 110 E CA 1.487 57.830 56.400 -0.096 0.000 0.801 110 E CB -0.117 29.506 29.700 -0.127 0.000 0.746 110 E HN 0.241 nan 8.360 nan 0.000 0.450 111 V N 0.722 120.518 119.914 -0.198 0.000 2.295 111 V HA -0.238 3.878 4.120 -0.008 0.000 0.246 111 V C 1.983 177.944 176.094 -0.221 0.000 1.049 111 V CA 1.781 63.953 62.300 -0.214 0.000 1.024 111 V CB -0.451 31.243 31.823 -0.215 0.000 0.648 111 V HN 0.245 nan 8.190 nan 0.000 0.447 112 F N 1.027 120.704 119.950 -0.454 0.000 2.134 112 F HA -0.174 4.345 4.527 -0.013 0.000 0.299 112 F C 2.487 178.156 175.800 -0.219 0.000 1.097 112 F CA 2.240 60.005 58.000 -0.391 0.000 1.264 112 F CB -0.226 38.480 39.000 -0.489 0.000 1.001 112 F HN 0.221 nan 8.300 nan 0.000 0.479 113 E N 0.115 120.246 120.200 -0.115 0.000 2.058 113 E HA -0.309 4.036 4.350 -0.008 0.000 0.194 113 E C 2.265 178.736 176.600 -0.216 0.000 0.997 113 E CA 1.607 57.919 56.400 -0.147 0.000 0.801 113 E CB -0.361 29.308 29.700 -0.051 0.000 0.746 113 E HN 0.639 nan 8.360 nan 0.000 0.450 114 E N -0.281 119.805 120.200 -0.189 0.000 2.058 114 E HA -0.193 4.153 4.350 -0.008 0.000 0.194 114 E C 2.090 178.564 176.600 -0.210 0.000 0.997 114 E CA 1.595 57.894 56.400 -0.169 0.000 0.801 114 E CB 0.117 29.733 29.700 -0.141 0.000 0.746 114 E HN 0.183 nan 8.360 nan 0.000 0.450 115 V N 1.157 120.905 119.914 -0.276 0.000 2.307 115 V HA -0.243 3.873 4.120 -0.008 0.000 0.245 115 V C 2.473 178.321 176.094 -0.409 0.000 1.045 115 V CA 1.750 63.860 62.300 -0.316 0.000 1.024 115 V CB -0.832 30.788 31.823 -0.339 0.000 0.651 115 V HN 0.442 nan 8.190 nan 0.000 0.449 116 A N -0.214 122.273 122.820 -0.554 0.000 1.940 116 A HA -0.271 4.045 4.320 -0.008 0.000 0.219 116 A C 2.284 179.679 177.584 -0.314 0.000 1.176 116 A CA 2.100 53.827 52.037 -0.516 0.000 0.631 116 A CB -0.475 18.157 19.000 -0.614 0.000 0.814 116 A HN 0.560 nan 8.150 nan 0.000 0.446 117 K N -0.642 119.610 120.400 -0.247 0.000 2.097 117 K HA -0.141 4.174 4.320 -0.008 0.000 0.206 117 K C 2.025 178.533 176.600 -0.153 0.000 1.049 117 K CA 1.662 57.847 56.287 -0.169 0.000 0.933 117 K CB -0.113 32.308 32.500 -0.132 0.000 0.717 117 K HN 0.299 nan 8.250 nan 0.000 0.442 118 K N 0.790 121.092 120.400 -0.164 0.000 2.155 118 K HA 0.017 4.333 4.320 -0.008 0.000 0.203 118 K C 1.799 178.311 176.600 -0.147 0.000 1.052 118 K CA 0.791 57.003 56.287 -0.126 0.000 0.948 118 K CB 0.071 32.511 32.500 -0.100 0.000 0.728 118 K HN 0.067 nan 8.250 nan 0.000 0.448 119 I N -0.351 120.080 120.570 -0.231 0.000 2.353 119 I HA -0.096 4.070 4.170 -0.008 0.000 0.248 119 I C 1.093 177.055 176.117 -0.258 0.000 1.119 119 I CA 0.972 62.082 61.300 -0.317 0.000 1.417 119 I CB -0.253 37.447 38.000 -0.500 0.000 1.078 119 I HN 0.396 nan 8.210 nan 0.000 0.421 120 G N 1.528 110.208 108.800 -0.200 0.000 2.246 120 G HA2 -0.200 3.755 3.960 -0.008 0.000 0.273 120 G HA3 -0.200 3.755 3.960 -0.008 0.000 0.273 120 G C 0.276 175.104 174.900 -0.120 0.000 1.055 120 G CA 0.086 45.103 45.100 -0.138 0.000 0.851 120 G HN 0.624 nan 8.290 nan 0.000 0.500 121 A N -0.914 121.826 122.820 -0.135 0.000 2.313 121 A HA 0.733 5.049 4.320 -0.008 0.000 0.261 121 A C 1.009 178.553 177.584 -0.067 0.000 1.090 121 A CA 0.668 52.667 52.037 -0.063 0.000 0.807 121 A CB 0.497 19.477 19.000 -0.034 0.000 1.055 121 A HN 0.489 nan 8.150 nan 0.000 0.492 122 E N -1.249 118.920 120.200 -0.051 0.000 2.490 122 E HA 0.145 4.491 4.350 -0.008 0.000 0.209 122 E C -1.241 175.031 176.600 -0.545 0.000 0.971 122 E CA 0.363 56.598 56.400 -0.275 0.000 0.988 122 E CB 0.453 29.963 29.700 -0.315 0.000 1.029 122 E HN 0.658 nan 8.360 nan 0.000 0.496 123 Y N 0.262 120.580 120.300 0.030 0.000 2.442 123 Y HA 0.389 4.935 4.550 -0.007 0.000 0.344 123 Y C -0.731 175.209 175.900 0.065 0.000 0.976 123 Y CA -1.243 56.883 58.100 0.045 0.000 1.040 123 Y CB 1.602 40.089 38.460 0.046 0.000 1.228 123 Y HN -0.109 nan 8.280 nan 0.000 0.451 124 L N 5.041 126.388 121.223 0.207 0.000 2.287 124 L HA 0.566 4.902 4.340 -0.008 0.000 0.287 124 L C -1.202 175.768 176.870 0.168 0.000 1.022 124 L CA -0.621 54.329 54.840 0.184 0.000 0.814 124 L CB 0.363 42.515 42.059 0.154 0.000 1.217 124 L HN 0.403 nan 8.230 nan 0.000 0.420 125 I N 4.679 125.342 120.570 0.155 0.000 2.395 125 I HA 0.361 4.526 4.170 -0.008 0.000 0.289 125 I C 0.131 176.295 176.117 0.079 0.000 1.023 125 I CA -0.129 61.238 61.300 0.111 0.000 1.350 125 I CB 0.848 38.909 38.000 0.101 0.000 1.409 125 I HN 0.681 nan 8.210 nan 0.000 0.507 126 Q N 3.208 123.043 119.800 0.058 0.000 2.387 126 Q HA 0.523 4.858 4.340 -0.008 0.000 0.273 126 Q C 0.593 176.610 176.000 0.029 0.000 1.089 126 Q CA -0.674 55.146 55.803 0.029 0.000 0.824 126 Q CB 2.421 31.169 28.738 0.018 0.000 1.367 126 Q HN 0.845 nan 8.270 nan 0.000 0.443 127 G N 0.884 109.692 108.800 0.013 0.000 3.440 127 G HA2 0.055 4.011 3.960 -0.008 0.000 0.263 127 G HA3 0.055 4.011 3.960 -0.008 0.000 0.263 127 G C 0.049 174.961 174.900 0.019 0.000 1.236 127 G CA -0.222 44.890 45.100 0.020 0.000 0.927 127 G HN 0.454 nan 8.290 nan 0.000 0.530 128 T N 1.673 116.237 114.554 0.017 0.000 2.934 128 T HA 0.296 4.641 4.350 -0.008 0.000 0.306 128 T C 0.687 175.395 174.700 0.014 0.000 1.042 128 T CA 0.361 62.469 62.100 0.014 0.000 1.145 128 T CB 0.980 69.856 68.868 0.014 0.000 0.982 128 T HN 0.440 nan 8.240 nan 0.000 0.544 129 I N -0.614 119.959 120.570 0.005 0.000 3.237 129 I HA 0.908 5.073 4.170 -0.008 0.000 0.308 129 I C -0.077 176.008 176.117 -0.053 0.000 1.093 129 I CA -1.862 59.426 61.300 -0.020 0.000 1.001 129 I CB 1.593 39.589 38.000 -0.005 0.000 1.245 129 I HN 0.587 nan 8.210 nan 0.000 0.485 130 A N 1.913 124.638 122.820 -0.158 0.000 2.293 130 A HA 0.840 5.156 4.320 -0.008 0.000 0.302 130 A C -2.468 175.068 177.584 -0.079 0.000 1.119 130 A CA -1.391 50.507 52.037 -0.232 0.000 0.823 130 A CB -0.188 18.442 19.000 -0.616 0.000 1.097 130 A HN 0.683 nan 8.150 nan 0.000 0.491 155 L N 1.451 122.641 121.223 -0.054 0.000 2.329 155 L HA 0.558 4.893 4.340 -0.008 0.000 0.279 155 L C -0.392 176.439 176.870 -0.065 0.000 1.014 155 L CA -0.731 54.065 54.840 -0.074 0.000 0.814 155 L CB 2.022 44.078 42.059 -0.004 0.000 1.257 155 L HN 0.528 nan 8.230 nan 0.000 0.424 156 K N 2.534 122.851 120.400 -0.139 0.000 2.234 156 K HA 0.422 4.737 4.320 -0.008 0.000 0.282 156 K C -0.822 175.845 176.600 0.112 0.000 1.039 156 K CA -0.764 55.499 56.287 -0.039 0.000 0.928 156 K CB 1.742 34.175 32.500 -0.112 0.000 1.039 156 K HN 0.229 nan 8.250 nan 0.000 0.470 157 L N 4.643 125.933 121.223 0.111 0.000 2.312 157 L HA 0.416 4.751 4.340 -0.008 0.000 0.281 157 L C -0.923 176.028 176.870 0.136 0.000 1.070 157 L CA -0.022 54.888 54.840 0.117 0.000 0.805 157 L CB 0.611 42.714 42.059 0.074 0.000 1.174 157 L HN 0.516 nan 8.230 nan 0.000 0.434 158 I N 4.604 125.251 120.570 0.129 0.000 2.436 158 I HA 0.359 4.524 4.170 -0.008 0.000 0.289 158 I C -0.501 175.658 176.117 0.070 0.000 1.010 158 I CA -0.389 60.965 61.300 0.091 0.000 1.098 158 I CB 1.686 39.729 38.000 0.072 0.000 1.266 158 I HN 0.591 nan 8.210 nan 0.000 0.434 159 E N 7.426 127.659 120.200 0.056 0.000 2.795 159 E HA 0.215 4.560 4.350 -0.008 0.000 0.226 159 E C -1.938 174.699 176.600 0.062 0.000 1.088 159 E CA -1.443 54.989 56.400 0.054 0.000 0.812 159 E CB 1.194 30.921 29.700 0.045 0.000 1.328 159 E HN 0.390 nan 8.360 nan 0.000 0.410 160 P HA -0.088 nan 4.420 nan 0.000 0.230 160 P C 0.721 178.135 177.300 0.189 0.000 1.158 160 P CA 0.778 63.933 63.100 0.092 0.000 0.769 160 P CB 0.326 32.078 31.700 0.086 0.000 0.807 161 L N -1.239 120.079 121.223 0.158 0.000 2.700 161 L HA 0.307 4.642 4.340 -0.008 0.000 0.234 161 L C 2.460 179.388 176.870 0.096 0.000 1.156 161 L CA -0.223 54.721 54.840 0.174 0.000 0.946 161 L CB -0.326 41.798 42.059 0.107 0.000 1.216 161 L HN -0.139 nan 8.230 nan 0.000 0.493 162 R N 0.783 121.330 120.500 0.078 0.000 2.152 162 R HA -0.151 4.184 4.340 -0.008 0.000 0.232 162 R C 0.953 177.238 176.300 -0.025 0.000 1.117 162 R CA 1.399 57.513 56.100 0.023 0.000 0.981 162 R CB 0.175 30.493 30.300 0.030 0.000 0.870 162 R HN 0.345 nan 8.270 nan 0.000 0.451 163 D N -0.205 120.203 120.400 0.012 0.000 2.350 163 D HA 0.061 4.697 4.640 -0.008 0.000 0.213 163 D C 0.133 176.313 176.300 -0.199 0.000 1.031 163 D CA 0.304 54.272 54.000 -0.053 0.000 0.861 163 D CB 0.351 41.189 40.800 0.063 0.000 0.926 163 D HN 0.204 nan 8.370 nan 0.000 0.520 164 L N 0.887 122.023 121.223 -0.145 0.000 2.334 164 L HA 0.266 4.602 4.340 -0.008 0.000 0.277 164 L C -0.006 176.675 176.870 -0.315 0.000 1.075 164 L CA -0.801 53.946 54.840 -0.155 0.000 0.804 164 L CB 0.582 42.637 42.059 -0.007 0.000 1.174 164 L HN -0.135 nan 8.230 nan 0.000 0.438 165 Y N 0.856 121.200 120.300 0.073 0.000 2.326 165 Y HA 0.088 4.633 4.550 -0.007 0.000 0.324 165 Y C 1.200 177.140 175.900 0.067 0.000 1.291 165 Y CA -0.385 57.754 58.100 0.065 0.000 1.348 165 Y CB 0.634 39.129 38.460 0.057 0.000 1.294 165 Y HN 0.462 nan 8.280 nan 0.000 0.525 166 K N 1.199 121.735 120.400 0.226 0.000 2.044 166 K HA -0.234 4.081 4.320 -0.008 0.000 0.210 166 K C 1.537 178.220 176.600 0.138 0.000 1.049 166 K CA 2.301 58.681 56.287 0.155 0.000 0.927 166 K CB -0.432 32.169 32.500 0.168 0.000 0.713 166 K HN 0.867 nan 8.250 nan 0.000 0.443 167 D N -0.036 120.459 120.400 0.158 0.000 2.144 167 D HA -0.196 4.439 4.640 -0.008 0.000 0.199 167 D C 1.277 177.647 176.300 0.116 0.000 0.984 167 D CA 1.364 55.441 54.000 0.128 0.000 0.834 167 D CB -0.351 40.522 40.800 0.121 0.000 0.955 167 D HN 0.484 nan 8.370 nan 0.000 0.465 168 E N 0.430 120.732 120.200 0.170 0.000 2.072 168 E HA -0.090 4.255 4.350 -0.008 0.000 0.191 168 E C 2.491 179.070 176.600 -0.034 0.000 0.985 168 E CA 0.861 57.394 56.400 0.221 0.000 0.801 168 E CB 0.028 29.941 29.700 0.355 0.000 0.750 168 E HN 0.137 nan 8.360 nan 0.000 0.452 169 V N 1.552 121.449 119.914 -0.028 0.000 2.332 169 V HA -0.296 3.819 4.120 -0.008 0.000 0.248 169 V C 2.263 178.262 176.094 -0.159 0.000 1.055 169 V CA 1.891 64.121 62.300 -0.116 0.000 1.038 169 V CB -0.545 31.265 31.823 -0.022 0.000 0.651 169 V HN 0.215 nan 8.190 nan 0.000 0.450 170 R N -0.167 120.290 120.500 -0.072 0.000 2.081 170 R HA -0.178 4.158 4.340 -0.008 0.000 0.235 170 R C 2.319 178.482 176.300 -0.229 0.000 1.131 170 R CA 1.735 57.800 56.100 -0.059 0.000 0.960 170 R CB -0.347 29.981 30.300 0.047 0.000 0.856 170 R HN 0.644 nan 8.270 nan 0.000 0.436 171 E N 0.683 120.722 120.200 -0.267 0.000 2.058 171 E HA -0.223 4.123 4.350 -0.008 0.000 0.194 171 E C 1.983 178.154 176.600 -0.716 0.000 0.997 171 E CA 1.122 57.284 56.400 -0.396 0.000 0.801 171 E CB -0.179 29.390 29.700 -0.220 0.000 0.746 171 E HN 0.112 nan 8.360 nan 0.000 0.450 172 L N 1.108 121.705 121.223 -1.043 0.000 2.046 172 L HA -0.113 4.223 4.340 -0.008 0.000 0.208 172 L C 2.229 178.869 176.870 -0.384 0.000 1.077 172 L CA 2.021 56.242 54.840 -1.031 0.000 0.747 172 L CB -0.666 40.742 42.059 -1.085 0.000 0.896 172 L HN 0.043 nan 8.230 nan 0.000 0.432 173 A N -0.469 122.177 122.820 -0.289 0.000 1.908 173 A HA -0.289 4.027 4.320 -0.008 0.000 0.218 173 A C 2.471 179.964 177.584 -0.153 0.000 1.181 173 A CA 2.099 54.066 52.037 -0.116 0.000 0.627 173 A CB -0.670 18.329 19.000 -0.001 0.000 0.818 173 A HN 0.534 nan 8.150 nan 0.000 0.445 174 K N -1.426 118.716 120.400 -0.429 0.000 2.026 174 K HA -0.167 4.148 4.320 -0.008 0.000 0.208 174 K C 1.849 178.341 176.600 -0.179 0.000 1.048 174 K CA 1.720 57.668 56.287 -0.565 0.000 0.929 174 K CB -0.365 31.603 32.500 -0.886 0.000 0.713 174 K HN 0.435 nan 8.250 nan 0.000 0.439 175 F N 1.393 121.169 119.950 -0.289 0.000 2.161 175 F HA -0.151 4.371 4.527 -0.008 0.000 0.300 175 F C 1.491 177.261 175.800 -0.050 0.000 1.089 175 F CA 1.241 59.148 58.000 -0.155 0.000 1.282 175 F CB 0.065 38.945 39.000 -0.201 0.000 1.010 175 F HN -0.011 nan 8.300 nan 0.000 0.485 176 L N -0.009 121.155 121.223 -0.099 0.000 2.610 176 L HA 0.125 4.461 4.340 -0.008 0.000 0.232 176 L C 1.693 178.598 176.870 0.058 0.000 1.149 176 L CA 0.736 55.542 54.840 -0.057 0.000 0.872 176 L CB -0.928 41.172 42.059 0.068 0.000 0.992 176 L HN 0.483 nan 8.230 nan 0.000 0.447 177 G N 0.125 108.943 108.800 0.030 0.000 2.141 177 G HA2 -0.258 3.697 3.960 -0.008 0.000 0.242 177 G HA3 -0.258 3.697 3.960 -0.008 0.000 0.242 177 G C 0.199 175.257 174.900 0.262 0.000 0.982 177 G CA -0.379 44.771 45.100 0.082 0.000 0.662 177 G HN 0.194 nan 8.290 nan 0.000 0.527 178 L N 2.030 123.428 121.223 0.292 0.000 2.461 178 L HA 0.304 4.640 4.340 -0.008 0.000 0.272 178 L C -1.007 176.058 176.870 0.325 0.000 1.197 178 L CA -1.548 53.462 54.840 0.283 0.000 0.836 178 L CB 0.384 42.547 42.059 0.172 0.000 1.105 178 L HN 0.028 nan 8.230 nan 0.000 0.477 179 P HA -0.034 nan 4.420 nan 0.000 0.272 179 P C 0.210 177.436 177.300 -0.123 0.000 1.223 179 P CA -0.229 62.946 63.100 0.125 0.000 0.784 179 P CB 0.702 32.504 31.700 0.170 0.000 0.923 180 E N 2.539 122.510 120.200 -0.382 0.000 2.171 180 E HA -0.229 4.116 4.350 -0.008 0.000 0.197 180 E C 1.347 177.571 176.600 -0.627 0.000 0.997 180 E CA 1.540 57.316 56.400 -1.040 0.000 0.810 180 E CB -0.045 29.340 29.700 -0.526 0.000 0.738 180 E HN 0.387 nan 8.360 nan 0.000 0.467 181 K N -0.155 120.062 120.400 -0.305 0.000 2.281 181 K HA -0.115 4.201 4.320 -0.008 0.000 0.203 181 K C 2.139 178.638 176.600 -0.169 0.000 1.046 181 K CA 1.080 57.207 56.287 -0.268 0.000 0.938 181 K CB 0.032 32.284 32.500 -0.414 0.000 0.737 181 K HN 0.239 nan 8.250 nan 0.000 0.458 182 I N -0.620 119.913 120.570 -0.061 0.000 2.499 182 I HA -0.192 3.974 4.170 -0.008 0.000 0.243 182 I C 2.099 178.221 176.117 0.008 0.000 1.085 182 I CA 0.450 61.773 61.300 0.039 0.000 1.422 182 I CB -0.240 37.855 38.000 0.158 0.000 1.165 182 I HN 0.129 nan 8.210 nan 0.000 0.440 183 Y N 0.025 120.344 120.300 0.031 0.000 2.421 183 Y HA 0.047 4.592 4.550 -0.008 0.000 0.292 183 Y C 1.404 177.305 175.900 0.001 0.000 1.136 183 Y CA 0.693 58.798 58.100 0.010 0.000 1.255 183 Y CB -0.698 37.762 38.460 0.000 0.000 0.991 183 Y HN 0.076 nan 8.280 nan 0.000 0.552 184 N N 1.174 119.783 118.700 -0.152 0.000 2.238 184 N HA 0.066 4.801 4.740 -0.008 0.000 0.222 184 N C -0.352 175.098 175.510 -0.100 0.000 1.133 184 N CA -0.221 52.785 53.050 -0.075 0.000 0.854 184 N CB 0.055 38.457 38.487 -0.142 0.000 1.041 184 N HN 0.528 nan 8.380 nan 0.000 0.510 185 R N 0.058 120.498 120.500 -0.100 0.000 2.594 185 R HA 0.231 4.566 4.340 -0.008 0.000 0.272 185 R C -0.053 176.163 176.300 -0.140 0.000 1.074 185 R CA -0.169 55.862 56.100 -0.116 0.000 1.105 185 R CB 0.568 30.816 30.300 -0.088 0.000 1.008 185 R HN -0.064 nan 8.270 nan 0.000 0.472 186 M N 3.426 122.933 119.600 -0.156 0.000 2.238 186 M HA 0.198 4.674 4.480 -0.008 0.000 0.347 186 M C -1.736 174.442 176.300 -0.204 0.000 1.173 186 M CA -1.647 53.514 55.300 -0.233 0.000 1.147 186 M CB 0.789 33.297 32.600 -0.153 0.000 1.547 186 M HN 0.542 nan 8.290 nan 0.000 0.455 187 P HA 0.137 nan 4.420 nan 0.000 0.271 187 P C -1.387 175.907 177.300 -0.009 0.000 1.218 187 P CA 0.058 63.053 63.100 -0.175 0.000 0.780 187 P CB 0.528 32.070 31.700 -0.263 0.000 0.901 188 F N 3.319 123.184 119.950 -0.142 0.000 2.561 188 F HA 0.438 4.962 4.527 -0.006 0.000 0.313 188 F C -2.374 173.353 175.800 -0.121 0.000 1.126 188 F CA -2.668 55.251 58.000 -0.135 0.000 0.918 188 F CB 1.339 40.282 39.000 -0.095 0.000 1.199 188 F HN 0.173 nan 8.300 nan 0.000 0.444 189 P HA 0.198 nan 4.420 nan 0.000 0.269 189 P C 0.671 177.699 177.300 -0.453 0.000 1.209 189 P CA 0.152 62.957 63.100 -0.491 0.000 0.776 189 P CB 0.891 32.275 31.700 -0.526 0.000 0.876 190 G N 3.153 111.789 108.800 -0.272 0.000 2.476 190 G HA2 -0.198 3.758 3.960 -0.008 0.000 0.218 190 G HA3 -0.198 3.758 3.960 -0.008 0.000 0.218 190 G C -0.744 174.016 174.900 -0.233 0.000 1.164 190 G CA 0.582 45.538 45.100 -0.239 0.000 0.768 190 G HN 0.523 nan 8.290 nan 0.000 0.560 191 P HA 0.099 nan 4.420 nan 0.000 0.237 191 P C 1.492 178.640 177.300 -0.255 0.000 1.178 191 P CA 1.196 64.182 63.100 -0.191 0.000 0.766 191 P CB -0.193 31.384 31.700 -0.204 0.000 0.876 192 G N 1.389 109.909 108.800 -0.466 0.000 2.582 192 G HA2 -0.345 3.611 3.960 -0.008 0.000 0.288 192 G HA3 -0.345 3.611 3.960 -0.008 0.000 0.288 192 G C 0.809 175.468 174.900 -0.403 0.000 1.247 192 G CA 0.249 44.963 45.100 -0.643 0.000 0.972 192 G HN 0.279 nan 8.290 nan 0.000 0.557 193 L N 1.310 122.529 121.223 -0.007 0.000 2.450 193 L HA 0.067 4.402 4.340 -0.008 0.000 0.224 193 L C 3.311 180.054 176.870 -0.211 0.000 1.149 193 L CA 1.410 56.244 54.840 -0.009 0.000 0.816 193 L CB -0.769 41.395 42.059 0.176 0.000 0.932 193 L HN 0.742 nan 8.230 nan 0.000 0.449 194 A N 0.333 122.849 122.820 -0.507 0.000 1.972 194 A HA -0.130 4.185 4.320 -0.008 0.000 0.219 194 A C 2.130 179.484 177.584 -0.383 0.000 1.169 194 A CA 1.676 53.279 52.037 -0.723 0.000 0.635 194 A CB -0.588 17.632 19.000 -1.300 0.000 0.810 194 A HN 0.344 nan 8.150 nan 0.000 0.446 195 V N -3.697 116.031 119.914 -0.311 0.000 3.623 195 V HA 0.198 4.314 4.120 -0.008 0.000 0.271 195 V C 1.327 177.345 176.094 -0.127 0.000 1.248 195 V CA 0.888 63.068 62.300 -0.200 0.000 1.156 195 V CB -0.741 30.961 31.823 -0.202 0.000 0.870 195 V HN 0.451 nan 8.190 nan 0.000 0.453 196 R N -0.045 120.374 120.500 -0.134 0.000 2.468 196 R HA 0.473 4.808 4.340 -0.008 0.000 0.280 196 R C -0.560 175.713 176.300 -0.045 0.000 0.963 196 R CA -0.046 56.021 56.100 -0.054 0.000 1.083 196 R CB 1.262 31.546 30.300 -0.027 0.000 1.200 196 R HN 0.443 nan 8.270 nan 0.000 0.541 197 V N 2.385 122.259 119.914 -0.066 0.000 2.407 197 V HA 0.267 4.382 4.120 -0.008 0.000 0.291 197 V C -0.108 175.961 176.094 -0.040 0.000 1.018 197 V CA -0.917 61.355 62.300 -0.047 0.000 0.842 197 V CB 1.999 33.797 31.823 -0.040 0.000 0.996 197 V HN 0.113 nan 8.190 nan 0.000 0.426 198 I N 4.967 125.522 120.570 -0.026 0.000 2.517 198 I HA 0.485 4.650 4.170 -0.008 0.000 0.285 198 I C 1.155 177.269 176.117 -0.006 0.000 1.106 198 I CA 1.349 62.647 61.300 -0.003 0.000 1.402 198 I CB -0.031 37.975 38.000 0.010 0.000 1.399 198 I HN 0.941 nan 8.210 nan 0.000 0.535 199 G N 6.695 115.491 108.800 -0.006 0.000 2.499 199 G HA2 -0.215 3.741 3.960 -0.008 0.000 0.232 199 G HA3 -0.215 3.741 3.960 -0.008 0.000 0.232 199 G C -0.086 174.809 174.900 -0.008 0.000 1.251 199 G CA -0.337 44.761 45.100 -0.004 0.000 0.917 199 G HN 0.716 nan 8.290 nan 0.000 0.580 200 E N -0.217 119.987 120.200 0.007 0.000 2.366 200 E HA 0.354 4.699 4.350 -0.008 0.000 0.266 200 E C 0.341 176.963 176.600 0.036 0.000 1.015 200 E CA -0.299 56.114 56.400 0.022 0.000 0.906 200 E CB 0.544 30.265 29.700 0.034 0.000 0.979 200 E HN 0.477 nan 8.360 nan 0.000 0.443 201 V N 5.378 125.316 119.914 0.040 0.000 2.427 201 V HA 0.159 4.274 4.120 -0.008 0.000 0.268 201 V C 0.511 176.756 176.094 0.251 0.000 1.046 201 V CA -0.016 62.329 62.300 0.076 0.000 0.970 201 V CB 0.739 32.517 31.823 -0.074 0.000 1.001 201 V HN 0.804 nan 8.190 nan 0.000 0.476 202 T N 2.840 117.557 114.554 0.271 0.000 2.916 202 T HA 0.508 4.853 4.350 -0.008 0.000 0.292 202 T C -2.153 172.697 174.700 0.251 0.000 1.055 202 T CA -2.155 60.097 62.100 0.253 0.000 1.009 202 T CB 2.403 71.335 68.868 0.106 0.000 1.118 202 T HN 0.267 nan 8.240 nan 0.000 0.497 203 P HA -0.134 nan 4.420 nan 0.000 0.216 203 P C 1.425 178.720 177.300 -0.009 0.000 1.153 203 P CA 1.230 64.175 63.100 -0.258 0.000 0.858 203 P CB 0.168 31.619 31.700 -0.415 0.000 0.789 204 E N 0.306 120.505 120.200 -0.002 0.000 2.077 204 E HA -0.189 4.156 4.350 -0.008 0.000 0.193 204 E C 1.795 178.429 176.600 0.056 0.000 0.989 204 E CA 1.628 58.042 56.400 0.022 0.000 0.800 204 E CB -0.569 29.137 29.700 0.011 0.000 0.746 204 E HN 0.083 nan 8.360 nan 0.000 0.452 205 K N 0.031 120.478 120.400 0.079 0.000 2.057 205 K HA -0.091 4.224 4.320 -0.008 0.000 0.207 205 K C 2.058 178.723 176.600 0.108 0.000 1.049 205 K CA 1.265 57.600 56.287 0.079 0.000 0.931 205 K CB -0.158 32.387 32.500 0.075 0.000 0.714 205 K HN 0.208 nan 8.250 nan 0.000 0.440 206 I N 1.192 121.872 120.570 0.184 0.000 2.226 206 I HA -0.254 3.911 4.170 -0.008 0.000 0.245 206 I C 2.487 178.709 176.117 0.175 0.000 1.100 206 I CA 1.322 62.763 61.300 0.235 0.000 1.374 206 I CB -0.897 37.388 38.000 0.476 0.000 1.057 206 I HN 0.243 nan 8.210 nan 0.000 0.413 207 R N 1.086 121.668 120.500 0.136 0.000 2.083 207 R HA -0.186 4.150 4.340 -0.008 0.000 0.237 207 R C 2.389 178.729 176.300 0.067 0.000 1.137 207 R CA 1.644 57.797 56.100 0.089 0.000 0.951 207 R CB -0.220 30.112 30.300 0.052 0.000 0.851 207 R HN 0.261 nan 8.270 nan 0.000 0.434 208 I N -0.200 120.404 120.570 0.056 0.000 2.142 208 I HA -0.266 3.900 4.170 -0.008 0.000 0.240 208 I C 2.443 178.585 176.117 0.042 0.000 1.078 208 I CA 1.109 62.431 61.300 0.037 0.000 1.343 208 I CB -0.288 37.728 38.000 0.028 0.000 1.046 208 I HN 0.099 nan 8.210 nan 0.000 0.405 209 V N 1.092 121.040 119.914 0.057 0.000 2.515 209 V HA -0.262 3.853 4.120 -0.008 0.000 0.250 209 V C 2.688 178.829 176.094 0.079 0.000 1.058 209 V CA 1.845 64.182 62.300 0.060 0.000 1.064 209 V CB -0.570 31.289 31.823 0.059 0.000 0.675 209 V HN 0.381 nan 8.190 nan 0.000 0.461 210 R N -0.300 120.255 120.500 0.091 0.000 2.073 210 R HA -0.165 4.171 4.340 -0.008 0.000 0.234 210 R C 2.220 178.553 176.300 0.056 0.000 1.134 210 R CA 1.928 58.081 56.100 0.089 0.000 0.952 210 R CB -0.219 30.142 30.300 0.102 0.000 0.850 210 R HN 0.495 nan 8.270 nan 0.000 0.433 211 E N 0.306 120.531 120.200 0.042 0.000 2.106 211 E HA -0.148 4.197 4.350 -0.008 0.000 0.192 211 E C 1.874 178.483 176.600 0.015 0.000 0.984 211 E CA 1.268 57.680 56.400 0.020 0.000 0.806 211 E CB -0.236 29.470 29.700 0.010 0.000 0.750 211 E HN 0.492 nan 8.360 nan 0.000 0.458 212 A N 1.429 124.263 122.820 0.022 0.000 1.898 212 A HA -0.210 4.105 4.320 -0.008 0.000 0.216 212 A C 2.078 179.683 177.584 0.035 0.000 1.181 212 A CA 1.763 53.810 52.037 0.017 0.000 0.620 212 A CB -0.739 18.271 19.000 0.017 0.000 0.819 212 A HN 0.256 nan 8.150 nan 0.000 0.442 213 N N 0.108 118.845 118.700 0.062 0.000 2.104 213 N HA -0.109 4.626 4.740 -0.008 0.000 0.190 213 N C 1.773 177.311 175.510 0.047 0.000 1.024 213 N CA 1.833 54.936 53.050 0.088 0.000 0.853 213 N CB -0.309 38.250 38.487 0.119 0.000 1.008 213 N HN 0.377 nan 8.380 nan 0.000 0.424 214 A N 0.530 123.363 122.820 0.021 0.000 1.883 214 A HA -0.133 4.183 4.320 -0.008 0.000 0.217 214 A C 2.266 179.845 177.584 -0.008 0.000 1.186 214 A CA 1.290 53.323 52.037 -0.006 0.000 0.624 214 A CB -0.856 18.138 19.000 -0.010 0.000 0.822 214 A HN 0.400 nan 8.150 nan 0.000 0.444 215 I N -0.548 120.019 120.570 -0.005 0.000 2.163 215 I HA -0.247 3.919 4.170 -0.008 0.000 0.243 215 I C 2.404 178.515 176.117 -0.011 0.000 1.085 215 I CA 1.360 62.653 61.300 -0.012 0.000 1.347 215 I CB -0.390 37.598 38.000 -0.019 0.000 1.044 215 I HN 0.176 nan 8.210 nan 0.000 0.408 216 V N 0.733 120.649 119.914 0.003 0.000 2.255 216 V HA -0.301 3.815 4.120 -0.008 0.000 0.247 216 V C 2.383 178.480 176.094 0.004 0.000 1.051 216 V CA 2.047 64.350 62.300 0.006 0.000 1.018 216 V CB -0.705 31.138 31.823 0.033 0.000 0.641 216 V HN 0.444 nan 8.190 nan 0.000 0.445 217 E N -0.229 119.977 120.200 0.011 0.000 2.085 217 E HA -0.266 4.080 4.350 -0.008 0.000 0.194 217 E C 2.231 178.815 176.600 -0.026 0.000 0.994 217 E CA 1.514 57.910 56.400 -0.007 0.000 0.801 217 E CB -0.178 29.508 29.700 -0.024 0.000 0.743 217 E HN 0.694 nan 8.360 nan 0.000 0.453 218 E N 0.579 120.762 120.200 -0.029 0.000 2.085 218 E HA -0.196 4.150 4.350 -0.008 0.000 0.194 218 E C 2.077 178.660 176.600 -0.029 0.000 0.994 218 E CA 0.954 57.334 56.400 -0.033 0.000 0.801 218 E CB 0.075 29.759 29.700 -0.028 0.000 0.743 218 E HN 0.171 nan 8.360 nan 0.000 0.453 219 E N 0.352 120.535 120.200 -0.027 0.000 2.106 219 E HA -0.117 4.228 4.350 -0.008 0.000 0.192 219 E C 2.337 178.917 176.600 -0.033 0.000 0.984 219 E CA 0.550 56.931 56.400 -0.033 0.000 0.806 219 E CB -0.312 29.362 29.700 -0.043 0.000 0.750 219 E HN 0.124 nan 8.360 nan 0.000 0.458 220 V N 1.840 121.738 119.914 -0.027 0.000 2.287 220 V HA -0.264 3.851 4.120 -0.008 0.000 0.248 220 V C 2.539 178.621 176.094 -0.019 0.000 1.053 220 V CA 2.179 64.468 62.300 -0.018 0.000 1.027 220 V CB -0.466 31.355 31.823 -0.003 0.000 0.646 220 V HN 0.330 nan 8.190 nan 0.000 0.447 221 E N 0.252 120.436 120.200 -0.026 0.000 2.077 221 E HA -0.288 4.057 4.350 -0.008 0.000 0.193 221 E C 2.465 179.049 176.600 -0.027 0.000 0.989 221 E CA 1.522 57.903 56.400 -0.031 0.000 0.800 221 E CB -0.174 29.499 29.700 -0.045 0.000 0.746 221 E HN 0.465 nan 8.360 nan 0.000 0.452 222 R N -0.180 120.304 120.500 -0.027 0.000 2.096 222 R HA -0.100 4.236 4.340 -0.008 0.000 0.235 222 R C 1.879 178.167 176.300 -0.020 0.000 1.127 222 R CA 1.308 57.394 56.100 -0.024 0.000 0.968 222 R CB -0.174 30.112 30.300 -0.024 0.000 0.861 222 R HN 0.194 nan 8.270 nan 0.000 0.440 223 A N -0.545 122.263 122.820 -0.020 0.000 2.251 223 A HA 0.227 4.543 4.320 -0.008 0.000 0.209 223 A C 1.142 178.721 177.584 -0.008 0.000 1.187 223 A CA 0.621 52.648 52.037 -0.016 0.000 0.823 223 A CB 0.046 19.033 19.000 -0.021 0.000 0.846 223 A HN 0.519 nan 8.150 nan 0.000 0.486 224 G N -0.501 108.294 108.800 -0.008 0.000 2.198 224 G HA2 -0.226 3.730 3.960 -0.008 0.000 0.260 224 G HA3 -0.226 3.730 3.960 -0.008 0.000 0.260 224 G C 0.035 174.938 174.900 0.006 0.000 1.025 224 G CA 0.449 45.547 45.100 -0.003 0.000 0.769 224 G HN 0.479 nan 8.290 nan 0.000 0.507 225 L N -1.149 120.077 121.223 0.006 0.000 2.395 225 L HA 0.616 4.952 4.340 -0.008 0.000 0.269 225 L C 1.191 178.076 176.870 0.025 0.000 1.133 225 L CA -0.537 54.313 54.840 0.018 0.000 0.812 225 L CB 1.100 43.169 42.059 0.017 0.000 1.125 225 L HN 0.101 nan 8.230 nan 0.000 0.452 226 R N 2.072 122.598 120.500 0.043 0.000 2.681 226 R HA 0.287 4.622 4.340 -0.008 0.000 0.277 226 R C -2.317 174.037 176.300 0.089 0.000 1.563 226 R CA -1.282 54.850 56.100 0.053 0.000 1.673 226 R CB 0.511 30.842 30.300 0.051 0.000 1.258 226 R HN 0.444 nan 8.270 nan 0.000 0.650 227 P HA -0.053 nan 4.420 nan 0.000 0.274 227 P C 0.385 177.806 177.300 0.201 0.000 1.256 227 P CA -0.570 62.623 63.100 0.154 0.000 0.795 227 P CB 0.946 32.729 31.700 0.139 0.000 1.038 228 W N 1.004 122.349 121.300 0.076 0.000 2.379 228 W HA -0.053 4.602 4.660 -0.009 0.000 0.307 228 W C -0.238 176.352 176.519 0.119 0.000 1.200 228 W CA 1.185 58.581 57.345 0.086 0.000 1.297 228 W CB 0.356 29.864 29.460 0.081 0.000 1.140 228 W HN 0.391 nan 8.180 nan 0.000 0.507 229 Q N -0.636 119.288 119.800 0.206 0.000 2.379 229 Q HA 0.560 4.895 4.340 -0.008 0.000 0.278 229 Q C -1.442 174.705 176.000 0.244 0.000 1.068 229 Q CA -0.499 55.419 55.803 0.191 0.000 0.816 229 Q CB 2.542 31.494 28.738 0.357 0.000 1.387 229 Q HN -0.023 nan 8.270 nan 0.000 0.413 230 A N 2.324 125.309 122.820 0.276 0.000 2.466 230 A HA 0.783 5.099 4.320 -0.008 0.000 0.284 230 A C -1.439 176.313 177.584 0.280 0.000 1.049 230 A CA -0.436 51.695 52.037 0.156 0.000 0.760 230 A CB 0.424 19.481 19.000 0.096 0.000 1.274 230 A HN 0.636 nan 8.150 nan 0.000 0.412 231 F N -0.142 119.873 119.950 0.108 0.000 2.831 231 F HA 0.922 5.446 4.527 -0.006 0.000 0.318 231 F C -0.292 175.554 175.800 0.077 0.000 1.174 231 F CA -0.844 57.213 58.000 0.095 0.000 0.918 231 F CB 1.025 40.099 39.000 0.124 0.000 1.364 231 F HN 0.915 nan 8.300 nan 0.000 0.475 232 A N 0.808 123.829 122.820 0.335 0.000 2.374 232 A HA 0.860 5.176 4.320 -0.008 0.000 0.317 232 A C -1.752 175.942 177.584 0.183 0.000 1.094 232 A CA -0.923 51.202 52.037 0.147 0.000 0.765 232 A CB 1.722 20.773 19.000 0.084 0.000 1.268 232 A HN 0.915 nan 8.150 nan 0.000 0.438 233 V N 2.080 121.984 119.914 -0.018 0.000 2.588 233 V HA 0.366 4.482 4.120 -0.008 0.000 0.304 233 V C -0.830 175.173 176.094 -0.153 0.000 1.042 233 V CA -0.522 61.703 62.300 -0.125 0.000 0.877 233 V CB 1.597 33.139 31.823 -0.468 0.000 0.996 233 V HN 0.823 nan 8.190 nan 0.000 0.425 234 L N 5.141 126.311 121.223 -0.089 0.000 2.283 234 L HA 0.381 4.717 4.340 -0.008 0.000 0.287 234 L C 0.805 177.625 176.870 -0.082 0.000 1.073 234 L CA 0.555 55.357 54.840 -0.064 0.000 0.822 234 L CB 0.570 42.617 42.059 -0.021 0.000 1.186 234 L HN 0.627 nan 8.230 nan 0.000 0.436 235 L N 4.642 125.814 121.223 -0.085 0.000 2.240 235 L HA 0.156 4.492 4.340 -0.008 0.000 0.211 235 L C 1.625 178.481 176.870 -0.024 0.000 1.106 235 L CA 0.798 55.597 54.840 -0.067 0.000 0.793 235 L CB -0.493 41.532 42.059 -0.057 0.000 0.927 235 L HN 1.010 nan 8.230 nan 0.000 0.446 236 G N 0.110 108.899 108.800 -0.018 0.000 2.159 236 G HA2 -0.242 3.713 3.960 -0.008 0.000 0.256 236 G HA3 -0.242 3.713 3.960 -0.008 0.000 0.256 236 G C 0.159 175.053 174.900 -0.010 0.000 0.977 236 G CA 0.071 45.165 45.100 -0.010 0.000 0.652 236 G HN 0.123 nan 8.290 nan 0.000 0.531 237 V N 2.148 122.060 119.914 -0.004 0.000 2.407 237 V HA 0.479 4.595 4.120 -0.008 0.000 0.278 237 V C 0.359 176.460 176.094 0.011 0.000 1.037 237 V CA -0.780 61.521 62.300 0.002 0.000 0.900 237 V CB 1.592 33.424 31.823 0.014 0.000 0.983 237 V HN 0.223 nan 8.190 nan 0.000 0.459 238 K N 2.514 122.914 120.400 0.001 0.000 2.110 238 K HA 0.622 4.937 4.320 -0.008 0.000 0.263 238 K C -0.126 176.555 176.600 0.135 0.000 0.975 238 K CA -0.319 55.996 56.287 0.048 0.000 0.895 238 K CB 2.000 34.464 32.500 -0.060 0.000 1.060 238 K HN 0.698 nan 8.250 nan 0.000 0.448 239 T N -0.231 114.447 114.554 0.208 0.000 2.906 239 T HA 0.368 4.713 4.350 -0.008 0.000 0.295 239 T C -1.189 173.617 174.700 0.177 0.000 1.075 239 T CA -0.655 61.556 62.100 0.185 0.000 1.005 239 T CB 1.345 70.268 68.868 0.092 0.000 1.136 239 T HN 0.135 nan 8.240 nan 0.000 0.498 240 V N 3.824 123.768 119.914 0.050 0.000 2.368 240 V HA 0.645 4.761 4.120 -0.008 0.000 0.266 240 V C 1.068 177.115 176.094 -0.080 0.000 1.045 240 V CA -0.051 62.161 62.300 -0.147 0.000 0.899 240 V CB 0.574 32.251 31.823 -0.245 0.000 1.006 240 V HN 1.009 nan 8.190 nan 0.000 0.470 241 G N 3.696 112.451 108.800 -0.076 0.000 2.887 241 G HA2 0.688 4.643 3.960 -0.008 0.000 0.277 241 G HA3 0.688 4.643 3.960 -0.008 0.000 0.277 241 G C -1.032 173.832 174.900 -0.059 0.000 1.346 241 G CA -0.628 44.444 45.100 -0.045 0.000 1.058 241 G HN 0.480 nan 8.290 nan 0.000 0.535 242 V N -0.039 119.852 119.914 -0.038 0.000 2.513 242 V HA 0.538 4.653 4.120 -0.008 0.000 0.299 242 V C -0.612 175.465 176.094 -0.028 0.000 1.035 242 V CA -0.554 61.724 62.300 -0.036 0.000 0.889 242 V CB 1.648 33.456 31.823 -0.025 0.000 0.988 242 V HN 0.649 nan 8.190 nan 0.000 0.440 243 Q N 2.756 122.540 119.800 -0.027 0.000 2.394 243 Q HA 0.603 4.939 4.340 -0.008 0.000 0.261 243 Q C 0.325 176.315 176.000 -0.016 0.000 1.023 243 Q CA 0.685 56.476 55.803 -0.020 0.000 0.720 243 Q CB 1.105 29.832 28.738 -0.017 0.000 1.241 243 Q HN 1.143 nan 8.270 nan 0.000 0.483 244 G N 3.847 112.639 108.800 -0.013 0.000 2.574 244 G HA2 -0.368 3.587 3.960 -0.008 0.000 0.301 244 G HA3 -0.368 3.587 3.960 -0.008 0.000 0.301 244 G C 0.272 175.166 174.900 -0.011 0.000 1.166 244 G CA 0.493 45.587 45.100 -0.010 0.000 0.971 244 G HN 0.767 nan 8.290 nan 0.000 0.542 245 D N 1.207 121.601 120.400 -0.011 0.000 2.363 245 D HA 0.257 4.893 4.640 -0.008 0.000 0.214 245 D C 1.224 177.515 176.300 -0.016 0.000 1.093 245 D CA 0.741 54.734 54.000 -0.011 0.000 0.837 245 D CB -0.182 40.613 40.800 -0.008 0.000 0.948 245 D HN 1.146 nan 8.370 nan 0.000 0.507 246 I N -3.350 117.208 120.570 -0.021 0.000 2.828 246 I HA 0.561 4.726 4.170 -0.008 0.000 0.302 246 I C -0.496 175.595 176.117 -0.043 0.000 1.101 246 I CA -1.374 59.909 61.300 -0.029 0.000 1.031 246 I CB 2.258 40.243 38.000 -0.024 0.000 1.231 246 I HN -0.421 nan 8.210 nan 0.000 0.427 247 R N 2.705 123.168 120.500 -0.062 0.000 2.594 247 R HA 0.688 5.024 4.340 -0.008 0.000 0.272 247 R C -0.478 175.754 176.300 -0.114 0.000 1.074 247 R CA -0.137 55.903 56.100 -0.099 0.000 1.105 247 R CB 1.127 31.348 30.300 -0.132 0.000 1.008 247 R HN 0.868 nan 8.270 nan 0.000 0.472 248 A N 2.476 125.214 122.820 -0.137 0.000 2.488 248 A HA 0.330 4.646 4.320 -0.008 0.000 0.298 248 A C -1.520 175.985 177.584 -0.133 0.000 1.044 248 A CA -0.709 51.265 52.037 -0.105 0.000 0.693 248 A CB 0.743 19.724 19.000 -0.031 0.000 1.272 248 A HN 0.694 nan 8.150 nan 0.000 0.402 249 Y N 1.833 122.134 120.300 0.001 0.000 2.632 249 Y HA 0.262 4.808 4.550 -0.007 0.000 0.329 249 Y C 0.973 176.872 175.900 -0.001 0.000 1.174 249 Y CA 1.203 59.304 58.100 0.002 0.000 1.469 249 Y CB 0.677 39.139 38.460 0.003 0.000 1.242 249 Y HN 0.578 nan 8.280 nan 0.000 0.540 250 K N 2.158 122.661 120.400 0.172 0.000 2.395 250 K HA 0.333 4.649 4.320 -0.008 0.000 0.245 250 K C -0.620 176.030 176.600 0.082 0.000 1.017 250 K CA -1.219 55.122 56.287 0.089 0.000 0.852 250 K CB 1.803 34.328 32.500 0.043 0.000 1.311 250 K HN 0.474 nan 8.250 nan 0.000 0.452 251 E N 0.796 121.024 120.200 0.045 0.000 2.322 251 E HA 0.302 4.647 4.350 -0.008 0.000 0.257 251 E C -0.706 175.906 176.600 0.021 0.000 1.155 251 E CA -0.065 56.353 56.400 0.030 0.000 0.936 251 E CB 1.606 31.316 29.700 0.016 0.000 1.130 251 E HN 0.441 nan 8.360 nan 0.000 0.465 252 T N 1.503 116.063 114.554 0.009 0.000 2.812 252 T HA 0.461 4.806 4.350 -0.008 0.000 0.282 252 T C -0.068 174.618 174.700 -0.023 0.000 0.990 252 T CA -0.586 61.515 62.100 0.001 0.000 0.960 252 T CB 0.720 69.594 68.868 0.009 0.000 0.948 252 T HN 0.173 nan 8.240 nan 0.000 0.438 253 I N 2.686 123.241 120.570 -0.026 0.000 2.412 253 I HA 0.596 4.762 4.170 -0.008 0.000 0.296 253 I C 0.413 176.493 176.117 -0.061 0.000 0.987 253 I CA -0.932 60.339 61.300 -0.048 0.000 1.180 253 I CB 1.411 39.393 38.000 -0.030 0.000 1.340 253 I HN 0.698 nan 8.210 nan 0.000 0.455 254 A N 6.706 129.442 122.820 -0.140 0.000 2.305 254 A HA 0.646 4.961 4.320 -0.008 0.000 0.322 254 A C -0.511 177.006 177.584 -0.111 0.000 1.187 254 A CA -0.475 51.476 52.037 -0.143 0.000 0.825 254 A CB 1.004 19.796 19.000 -0.347 0.000 1.164 254 A HN 0.436 nan 8.150 nan 0.000 0.498 255 V N 2.893 122.811 119.914 0.006 0.000 2.407 255 V HA 0.518 4.633 4.120 -0.008 0.000 0.278 255 V C 0.156 176.261 176.094 0.018 0.000 1.037 255 V CA -0.445 61.884 62.300 0.047 0.000 0.900 255 V CB 1.174 33.097 31.823 0.166 0.000 0.983 255 V HN 0.885 nan 8.190 nan 0.000 0.459 256 R N 5.472 125.831 120.500 -0.235 0.000 2.388 256 R HA 0.671 5.007 4.340 -0.008 0.000 0.314 256 R C -1.427 174.662 176.300 -0.352 0.000 0.959 256 R CA -0.332 55.521 56.100 -0.412 0.000 0.851 256 R CB 0.684 30.451 30.300 -0.888 0.000 1.168 256 R HN 0.700 nan 8.270 nan 0.000 0.472 257 I N 5.609 126.177 120.570 -0.003 0.000 2.478 257 I HA 0.428 4.594 4.170 -0.008 0.000 0.287 257 I C -0.678 175.522 176.117 0.138 0.000 1.042 257 I CA -1.200 60.164 61.300 0.107 0.000 1.067 257 I CB 2.086 40.213 38.000 0.212 0.000 1.233 257 I HN 0.404 nan 8.210 nan 0.000 0.431 258 V N 1.670 121.679 119.914 0.157 0.000 2.876 258 V HA 0.640 4.755 4.120 -0.008 0.000 0.312 258 V C -0.664 175.560 176.094 0.217 0.000 1.085 258 V CA -0.657 61.746 62.300 0.171 0.000 0.945 258 V CB 2.027 33.959 31.823 0.181 0.000 1.017 258 V HN 0.708 nan 8.190 nan 0.000 0.428 259 E N 1.672 121.963 120.200 0.152 0.000 2.204 259 E HA 0.761 5.107 4.350 -0.008 0.000 0.276 259 E C -0.728 175.907 176.600 0.059 0.000 0.974 259 E CA -0.516 55.971 56.400 0.145 0.000 0.815 259 E CB 1.944 31.703 29.700 0.099 0.000 1.119 259 E HN 0.870 nan 8.360 nan 0.000 0.393 260 S N 1.544 117.262 115.700 0.030 0.000 2.543 260 S HA 0.262 4.728 4.470 -0.008 0.000 0.274 260 S C 0.332 174.800 174.600 -0.221 0.000 1.149 260 S CA -0.601 57.452 58.200 -0.244 0.000 0.866 260 S CB 0.756 63.510 63.200 -0.744 0.000 1.111 260 S HN 0.597 nan 8.310 nan 0.000 0.457 261 I N 1.821 122.241 120.570 -0.250 0.000 2.133 261 I HA -0.042 4.123 4.170 -0.008 0.000 0.238 261 I C 1.100 177.043 176.117 -0.290 0.000 1.074 261 I CA 1.609 62.808 61.300 -0.168 0.000 1.342 261 I CB 0.004 37.933 38.000 -0.118 0.000 1.053 261 I HN 0.803 nan 8.210 nan 0.000 0.404 262 D N -1.517 118.537 120.400 -0.576 0.000 2.640 262 D HA 0.178 4.814 4.640 -0.008 0.000 0.282 262 D C 0.972 176.794 176.300 -0.797 0.000 1.558 262 D CA 0.455 54.099 54.000 -0.594 0.000 0.820 262 D CB 0.178 40.890 40.800 -0.146 0.000 1.243 262 D HN 0.340 nan 8.370 nan 0.000 0.456 263 G N 1.055 109.157 108.800 -1.163 0.000 2.217 263 G HA2 -0.434 3.521 3.960 -0.008 0.000 0.246 263 G HA3 -0.434 3.521 3.960 -0.008 0.000 0.246 263 G C 0.991 175.713 174.900 -0.297 0.000 0.990 263 G CA 0.492 45.184 45.100 -0.680 0.000 0.627 263 G HN 0.355 nan 8.290 nan 0.000 0.522 264 M N 0.987 120.434 119.600 -0.255 0.000 2.108 264 M HA 0.057 4.533 4.480 -0.008 0.000 0.261 264 M C 1.555 177.781 176.300 -0.123 0.000 1.066 264 M CA 2.532 57.748 55.300 -0.140 0.000 1.107 264 M CB -0.103 32.428 32.600 -0.114 0.000 1.356 264 M HN 0.724 nan 8.290 nan 0.000 0.406 265 T N -2.380 112.081 114.554 -0.155 0.000 2.865 265 T HA 0.803 5.148 4.350 -0.008 0.000 0.294 265 T C -1.049 173.555 174.700 -0.160 0.000 1.119 265 T CA -0.577 61.451 62.100 -0.121 0.000 1.007 265 T CB 2.181 70.996 68.868 -0.088 0.000 1.225 265 T HN 0.289 nan 8.240 nan 0.000 0.515 266 A N 1.756 124.512 122.820 -0.107 0.000 2.589 266 A HA 0.718 5.033 4.320 -0.008 0.000 0.296 266 A C -1.153 176.407 177.584 -0.040 0.000 1.062 266 A CA -1.115 50.868 52.037 -0.090 0.000 0.686 266 A CB 1.316 20.273 19.000 -0.072 0.000 1.282 266 A HN 1.101 nan 8.150 nan 0.000 0.404 267 N N 1.348 120.040 118.700 -0.014 0.000 2.362 267 N HA 0.575 5.311 4.740 -0.008 0.000 0.298 267 N C -0.027 175.498 175.510 0.026 0.000 1.048 267 N CA 0.007 53.058 53.050 0.002 0.000 0.858 267 N CB 2.152 40.646 38.487 0.011 0.000 1.218 267 N HN 0.947 nan 8.380 nan 0.000 0.488 268 A N 2.590 125.413 122.820 0.005 0.000 2.567 268 A HA 0.027 4.342 4.320 -0.008 0.000 0.240 268 A C 0.635 178.283 177.584 0.106 0.000 1.053 268 A CA -0.100 51.944 52.037 0.012 0.000 0.755 268 A CB -0.180 18.776 19.000 -0.074 0.000 0.978 268 A HN 0.871 nan 8.150 nan 0.000 0.507 269 M N 2.828 122.544 119.600 0.193 0.000 2.217 269 M HA 0.070 4.545 4.480 -0.008 0.000 0.354 269 M C 0.471 176.908 176.300 0.228 0.000 1.225 269 M CA -0.187 55.227 55.300 0.191 0.000 1.137 269 M CB 0.328 33.034 32.600 0.176 0.000 1.576 269 M HN 0.786 nan 8.290 nan 0.000 0.461 270 N N 4.727 123.514 118.700 0.145 0.000 2.549 270 N HA 0.150 4.885 4.740 -0.008 0.000 0.267 270 N C -1.581 173.978 175.510 0.081 0.000 1.182 270 N CA -0.126 53.000 53.050 0.126 0.000 1.019 270 N CB -0.118 38.423 38.487 0.090 0.000 1.380 270 N HN 0.440 nan 8.380 nan 0.000 0.505 271 V N 4.692 124.629 119.914 0.039 0.000 2.583 271 V HA 0.297 4.412 4.120 -0.008 0.000 0.287 271 V C -1.702 174.388 176.094 -0.006 0.000 1.051 271 V CA -1.517 60.758 62.300 -0.043 0.000 1.010 271 V CB 0.995 32.685 31.823 -0.221 0.000 0.988 271 V HN 0.547 nan 8.190 nan 0.000 0.478 272 P HA -0.072 nan 4.420 nan 0.000 0.265 272 P C 0.622 177.969 177.300 0.078 0.000 1.193 272 P CA 0.064 63.199 63.100 0.058 0.000 0.765 272 P CB 0.447 32.165 31.700 0.031 0.000 0.823 273 W N 4.523 125.790 121.300 -0.054 0.000 2.325 273 W HA -0.235 4.420 4.660 -0.008 0.000 0.299 273 W C 1.519 178.006 176.519 -0.053 0.000 1.215 273 W CA 2.007 59.319 57.345 -0.055 0.000 1.244 273 W CB 0.035 29.476 29.460 -0.032 0.000 1.140 273 W HN 0.574 nan 8.180 nan 0.000 0.523 274 E N -0.022 120.175 120.200 -0.006 0.000 2.118 274 E HA -0.226 4.119 4.350 -0.008 0.000 0.195 274 E C 1.857 178.351 176.600 -0.175 0.000 0.992 274 E CA 1.914 58.250 56.400 -0.108 0.000 0.804 274 E CB -0.948 28.740 29.700 -0.020 0.000 0.741 274 E HN 0.126 nan 8.360 nan 0.000 0.458 275 V N 1.447 121.273 119.914 -0.148 0.000 2.379 275 V HA -0.198 3.918 4.120 -0.008 0.000 0.245 275 V C 2.494 178.449 176.094 -0.231 0.000 1.044 275 V CA 1.398 63.608 62.300 -0.150 0.000 1.036 275 V CB -0.464 31.294 31.823 -0.109 0.000 0.664 275 V HN 0.292 nan 8.190 nan 0.000 0.453 276 L N -0.440 120.580 121.223 -0.338 0.000 2.042 276 L HA -0.213 4.123 4.340 -0.008 0.000 0.210 276 L C 2.812 179.396 176.870 -0.477 0.000 1.076 276 L CA 1.394 55.962 54.840 -0.452 0.000 0.749 276 L CB -0.658 41.054 42.059 -0.578 0.000 0.893 276 L HN 0.319 nan 8.230 nan 0.000 0.432 277 Q N 0.093 119.521 119.800 -0.619 0.000 2.084 277 Q HA -0.180 4.155 4.340 -0.008 0.000 0.202 277 Q C 2.322 178.212 176.000 -0.183 0.000 0.978 277 Q CA 1.508 57.035 55.803 -0.461 0.000 0.844 277 Q CB -0.273 28.155 28.738 -0.515 0.000 0.898 277 Q HN 0.490 nan 8.270 nan 0.000 0.426 278 R N 0.005 120.417 120.500 -0.147 0.000 2.073 278 R HA -0.069 4.267 4.340 -0.008 0.000 0.234 278 R C 2.460 178.762 176.300 0.003 0.000 1.134 278 R CA 1.214 57.299 56.100 -0.025 0.000 0.952 278 R CB -0.414 29.860 30.300 -0.043 0.000 0.850 278 R HN 0.236 nan 8.270 nan 0.000 0.433 279 I N 0.543 121.069 120.570 -0.073 0.000 2.163 279 I HA -0.303 3.862 4.170 -0.008 0.000 0.243 279 I C 2.629 178.712 176.117 -0.056 0.000 1.085 279 I CA 1.448 62.708 61.300 -0.067 0.000 1.347 279 I CB -0.442 37.499 38.000 -0.100 0.000 1.044 279 I HN 0.232 nan 8.210 nan 0.000 0.408 280 A N 0.475 123.249 122.820 -0.076 0.000 1.902 280 A HA -0.255 4.060 4.320 -0.008 0.000 0.217 280 A C 2.273 179.847 177.584 -0.017 0.000 1.181 280 A CA 1.476 53.481 52.037 -0.054 0.000 0.623 280 A CB -1.038 17.914 19.000 -0.079 0.000 0.818 280 A HN 0.466 nan 8.150 nan 0.000 0.443 281 F N 0.465 120.356 119.950 -0.098 0.000 2.075 281 F HA -0.194 4.328 4.527 -0.007 0.000 0.297 281 F C 2.523 178.292 175.800 -0.052 0.000 1.113 281 F CA 2.042 60.001 58.000 -0.069 0.000 1.218 281 F CB -0.132 38.824 39.000 -0.074 0.000 0.984 281 F HN 0.087 nan 8.300 nan 0.000 0.472 282 R N 0.369 120.781 120.500 -0.148 0.000 2.075 282 R HA -0.125 4.210 4.340 -0.008 0.000 0.232 282 R C 2.291 178.458 176.300 -0.223 0.000 1.126 282 R CA 1.910 57.878 56.100 -0.219 0.000 0.963 282 R CB -0.608 29.671 30.300 -0.035 0.000 0.858 282 R HN 0.393 nan 8.270 nan 0.000 0.435 283 I N 0.609 121.093 120.570 -0.143 0.000 2.163 283 I HA -0.289 3.876 4.170 -0.008 0.000 0.243 283 I C 2.516 178.547 176.117 -0.142 0.000 1.085 283 I CA 1.931 63.165 61.300 -0.111 0.000 1.347 283 I CB -0.567 37.393 38.000 -0.067 0.000 1.044 283 I HN 0.347 nan 8.210 nan 0.000 0.408 284 T N -2.466 111.980 114.554 -0.180 0.000 3.023 284 T HA -0.054 4.292 4.350 -0.008 0.000 0.266 284 T C 1.867 176.430 174.700 -0.228 0.000 1.093 284 T CA 0.990 62.993 62.100 -0.163 0.000 1.129 284 T CB -0.319 68.479 68.868 -0.117 0.000 0.899 284 T HN 0.449 nan 8.240 nan 0.000 0.491 285 S N 1.645 117.104 115.700 -0.401 0.000 2.404 285 S HA 0.094 4.559 4.470 -0.008 0.000 0.223 285 S C 1.916 176.367 174.600 -0.248 0.000 1.040 285 S CA 0.233 58.183 58.200 -0.416 0.000 0.957 285 S CB -0.322 62.377 63.200 -0.835 0.000 0.826 285 S HN 0.597 nan 8.310 nan 0.000 0.491 286 E N 0.697 120.763 120.200 -0.224 0.000 2.318 286 E HA 0.258 4.603 4.350 -0.008 0.000 0.193 286 E C -0.146 176.403 176.600 -0.086 0.000 0.998 286 E CA 0.410 56.734 56.400 -0.128 0.000 0.859 286 E CB 0.118 29.756 29.700 -0.104 0.000 0.812 286 E HN 0.589 nan 8.360 nan 0.000 0.492 287 I N 2.138 122.654 120.570 -0.091 0.000 2.621 287 I HA 0.144 4.310 4.170 -0.008 0.000 0.276 287 I C -1.992 174.092 176.117 -0.056 0.000 1.118 287 I CA -1.655 59.611 61.300 -0.057 0.000 1.159 287 I CB 1.395 39.370 38.000 -0.042 0.000 1.357 287 I HN -0.173 nan 8.210 nan 0.000 0.513 288 P HA -0.093 nan 4.420 nan 0.000 0.230 288 P C 0.843 178.128 177.300 -0.024 0.000 1.158 288 P CA 1.072 64.146 63.100 -0.044 0.000 0.769 288 P CB 0.369 32.046 31.700 -0.037 0.000 0.807 289 E N -0.489 119.702 120.200 -0.015 0.000 2.338 289 E HA -0.014 4.331 4.350 -0.008 0.000 0.197 289 E C 0.525 177.126 176.600 0.002 0.000 1.007 289 E CA 0.451 56.851 56.400 -0.000 0.000 0.849 289 E CB -0.334 29.368 29.700 0.004 0.000 0.774 289 E HN 0.131 nan 8.360 nan 0.000 0.506 290 V N 0.192 120.099 119.914 -0.012 0.000 2.394 290 V HA 0.442 4.557 4.120 -0.008 0.000 0.282 290 V C 1.119 177.204 176.094 -0.015 0.000 1.031 290 V CA 0.040 62.334 62.300 -0.011 0.000 0.881 290 V CB 1.589 33.399 31.823 -0.021 0.000 0.982 290 V HN 0.218 nan 8.190 nan 0.000 0.451 291 G N 4.341 113.142 108.800 0.001 0.000 2.848 291 G HA2 0.209 4.164 3.960 -0.008 0.000 0.213 291 G HA3 0.209 4.164 3.960 -0.008 0.000 0.213 291 G C 0.477 175.383 174.900 0.009 0.000 1.101 291 G CA -0.111 44.992 45.100 0.004 0.000 0.778 291 G HN 0.515 nan 8.290 nan 0.000 0.536 292 R N -0.222 120.284 120.500 0.011 0.000 2.626 292 R HA 0.558 4.894 4.340 -0.008 0.000 0.274 292 R C -2.090 174.217 176.300 0.012 0.000 1.031 292 R CA -0.341 55.770 56.100 0.019 0.000 0.898 292 R CB 2.450 32.770 30.300 0.033 0.000 1.222 292 R HN -0.075 nan 8.270 nan 0.000 0.455 293 V N 5.560 125.484 119.914 0.017 0.000 2.487 293 V HA 0.504 4.619 4.120 -0.008 0.000 0.298 293 V C -0.456 175.666 176.094 0.046 0.000 1.028 293 V CA -0.740 61.569 62.300 0.016 0.000 0.860 293 V CB 1.786 33.607 31.823 -0.004 0.000 0.991 293 V HN 0.587 nan 8.190 nan 0.000 0.427 294 L N 4.325 125.583 121.223 0.059 0.000 2.346 294 L HA 0.596 4.932 4.340 -0.008 0.000 0.274 294 L C -1.176 175.788 176.870 0.157 0.000 1.007 294 L CA -0.769 54.131 54.840 0.101 0.000 0.818 294 L CB 2.138 44.243 42.059 0.076 0.000 1.284 294 L HN 0.662 nan 8.230 nan 0.000 0.424 295 Y N 1.535 121.860 120.300 0.043 0.000 2.335 295 Y HA 0.247 4.792 4.550 -0.008 0.000 0.338 295 Y C -0.052 175.890 175.900 0.069 0.000 0.977 295 Y CA -0.738 57.386 58.100 0.040 0.000 1.114 295 Y CB 1.472 39.959 38.460 0.046 0.000 1.182 295 Y HN 0.524 nan 8.280 nan 0.000 0.463 296 D N 6.584 126.655 120.400 -0.548 0.000 2.383 296 D HA 0.047 4.682 4.640 -0.008 0.000 0.252 296 D C 0.546 176.435 176.300 -0.686 0.000 1.166 296 D CA 0.282 54.036 54.000 -0.409 0.000 0.879 296 D CB 0.640 41.330 40.800 -0.182 0.000 1.164 296 D HN 0.719 nan 8.370 nan 0.000 0.462 297 I N 0.302 120.673 120.570 -0.332 0.000 3.877 297 I HA 0.223 4.388 4.170 -0.008 0.000 0.332 297 I C -0.221 175.820 176.117 -0.127 0.000 1.525 297 I CA -0.540 60.631 61.300 -0.215 0.000 1.146 297 I CB 0.366 38.328 38.000 -0.062 0.000 1.137 297 I HN -0.029 nan 8.210 nan 0.000 0.424 298 T N 1.645 116.111 114.554 -0.147 0.000 2.795 298 T HA 0.369 4.714 4.350 -0.008 0.000 0.282 298 T C 0.181 174.823 174.700 -0.096 0.000 0.980 298 T CA -0.466 61.569 62.100 -0.108 0.000 1.012 298 T CB 1.073 69.867 68.868 -0.124 0.000 0.936 298 T HN 0.183 nan 8.240 nan 0.000 0.457 299 N N 2.202 120.862 118.700 -0.066 0.000 2.347 299 N HA 0.229 4.964 4.740 -0.008 0.000 0.253 299 N C -0.081 175.394 175.510 -0.058 0.000 1.274 299 N CA -0.470 52.548 53.050 -0.053 0.000 0.941 299 N CB 0.665 39.130 38.487 -0.038 0.000 1.200 299 N HN 0.558 nan 8.380 nan 0.000 0.514 300 K N 1.588 121.958 120.400 -0.050 0.000 2.425 300 K HA 0.346 4.662 4.320 -0.008 0.000 0.259 300 K C -2.529 174.041 176.600 -0.050 0.000 0.978 300 K CA -1.666 54.591 56.287 -0.050 0.000 0.883 300 K CB 1.123 33.597 32.500 -0.043 0.000 1.110 300 K HN 0.296 nan 8.250 nan 0.000 0.436 301 P HA 0.084 nan 4.420 nan 0.000 0.273 301 P C -2.245 175.028 177.300 -0.045 0.000 1.250 301 P CA -1.024 62.050 63.100 -0.044 0.000 0.793 301 P CB 0.449 32.127 31.700 -0.037 0.000 1.011 302 P HA 0.093 nan 4.420 nan 0.000 0.245 302 P C 0.365 177.629 177.300 -0.060 0.000 1.203 302 P CA 0.636 63.707 63.100 -0.048 0.000 0.792 302 P CB 0.277 31.950 31.700 -0.044 0.000 0.997 303 A N 0.497 123.271 122.820 -0.076 0.000 2.264 303 A HA 0.573 4.888 4.320 -0.008 0.000 0.304 303 A C 0.538 178.070 177.584 -0.087 0.000 1.100 303 A CA -0.159 51.815 52.037 -0.104 0.000 0.839 303 A CB 0.029 18.938 19.000 -0.153 0.000 1.121 303 A HN 0.183 nan 8.150 nan 0.000 0.496 304 T N -1.018 113.477 114.554 -0.099 0.000 2.816 304 T HA 0.459 4.805 4.350 -0.008 0.000 0.282 304 T C 1.174 175.845 174.700 -0.049 0.000 0.993 304 T CA -0.248 61.818 62.100 -0.057 0.000 0.994 304 T CB 0.408 69.247 68.868 -0.047 0.000 1.025 304 T HN 0.349 nan 8.240 nan 0.000 0.529 305 I N -0.103 120.497 120.570 0.050 0.000 2.206 305 I HA 0.002 4.167 4.170 -0.008 0.000 0.239 305 I C 1.564 177.859 176.117 0.297 0.000 1.078 305 I CA 0.837 62.237 61.300 0.167 0.000 1.367 305 I CB -0.148 38.020 38.000 0.281 0.000 1.078 305 I HN 0.645 nan 8.210 nan 0.000 0.413 306 E N 0.431 120.792 120.200 0.268 0.000 2.416 306 E HA 0.033 4.378 4.350 -0.008 0.000 0.254 306 E C 0.374 177.104 176.600 0.217 0.000 1.241 306 E CA 0.260 56.854 56.400 0.324 0.000 0.969 306 E CB 0.444 30.191 29.700 0.078 0.000 0.999 306 E HN 0.197 nan 8.360 nan 0.000 0.481 307 F N -0.363 119.659 119.950 0.120 0.000 2.731 307 F HA 0.159 4.681 4.527 -0.009 0.000 0.298 307 F C 1.119 176.931 175.800 0.019 0.000 1.106 307 F CA 0.244 58.285 58.000 0.069 0.000 1.329 307 F CB 0.879 39.927 39.000 0.081 0.000 1.100 307 F HN 0.234 nan 8.300 nan 0.000 0.592 308 E N 0.000 120.291 120.200 0.152 0.000 2.725 308 E HA 0.000 4.345 4.350 -0.008 0.000 0.291 308 E CA 0.000 56.429 56.400 0.048 0.000 0.976 308 E CB 0.000 29.715 29.700 0.026 0.000 0.812 308 E HN 0.000 nan 8.360 nan 0.000 0.440