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 1c7c_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY RGVLSPADKT DATA SEQUENCE NVKAAWGKVG AHAGEYGAEA LERMFLSFPT TKTYFPHFDL SHGSAQVKGH DATA SEQUENCE GKKVADALTN AVAHVDDMPN ALSALSDLHA HKLRVDPVNF KLLSHCLLVT DATA SEQUENCE LAAHLPAEFT PAVHASLDKF LASVSTVLTS KYR 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 0.000 176.311 176.300 0.019 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 L N 3.447 124.686 121.223 0.025 0.000 2.698 2 L HA 0.124 4.463 4.340 -0.001 0.000 0.272 2 L C 1.005 177.890 176.870 0.025 0.000 1.154 2 L CA 0.144 55.007 54.840 0.038 0.000 0.964 2 L CB -0.034 42.062 42.059 0.062 0.000 1.272 2 L HN 0.849 nan 8.230 nan 0.000 0.483 3 S N 4.189 119.901 115.700 0.020 0.000 2.624 3 S HA 0.307 4.777 4.470 -0.001 0.000 0.263 3 S C -1.707 172.897 174.600 0.007 0.000 1.287 3 S CA -1.214 56.993 58.200 0.011 0.000 0.990 3 S CB 1.150 64.356 63.200 0.009 0.000 0.950 3 S HN 0.371 nan 8.310 nan 0.000 0.561 4 P HA 0.078 nan 4.420 nan 0.000 0.221 4 P C 1.357 178.653 177.300 -0.007 0.000 1.150 4 P CA 1.510 64.609 63.100 -0.003 0.000 0.800 4 P CB -0.241 31.457 31.700 -0.004 0.000 0.787 5 A N -0.140 122.677 122.820 -0.005 0.000 1.929 5 A HA -0.171 4.149 4.320 -0.001 0.000 0.216 5 A C 1.979 179.558 177.584 -0.009 0.000 1.176 5 A CA 1.624 53.656 52.037 -0.007 0.000 0.628 5 A CB -1.240 17.756 19.000 -0.007 0.000 0.816 5 A HN 0.057 nan 8.150 nan 0.000 0.444 6 D N 0.230 120.629 120.400 -0.003 0.000 2.104 6 D HA -0.150 4.490 4.640 -0.001 0.000 0.194 6 D C 1.892 178.180 176.300 -0.021 0.000 0.994 6 D CA 1.508 55.508 54.000 0.001 0.000 0.830 6 D CB -0.263 40.550 40.800 0.022 0.000 0.959 6 D HN 0.497 nan 8.370 nan 0.000 0.452 7 K N 0.053 120.439 120.400 -0.022 0.000 2.063 7 K HA -0.083 4.237 4.320 -0.001 0.000 0.208 7 K C 2.208 178.771 176.600 -0.062 0.000 1.048 7 K CA 1.270 57.525 56.287 -0.052 0.000 0.928 7 K CB -0.237 32.244 32.500 -0.031 0.000 0.713 7 K HN 0.052 nan 8.250 nan 0.000 0.442 8 T N 1.469 116.001 114.554 -0.036 0.000 2.746 8 T HA -0.108 4.241 4.350 -0.001 0.000 0.267 8 T C 1.587 176.271 174.700 -0.026 0.000 1.039 8 T CA 1.355 63.439 62.100 -0.028 0.000 1.142 8 T CB -0.260 68.599 68.868 -0.016 0.000 0.866 8 T HN 0.200 nan 8.240 nan 0.000 0.444 9 N N 0.910 119.595 118.700 -0.025 0.000 2.084 9 N HA -0.067 4.673 4.740 -0.001 0.000 0.190 9 N C 2.000 177.497 175.510 -0.022 0.000 1.030 9 N CA 0.842 53.883 53.050 -0.015 0.000 0.849 9 N CB -0.784 37.695 38.487 -0.013 0.000 1.012 9 N HN 0.212 nan 8.380 nan 0.000 0.423 10 V N 1.534 121.401 119.914 -0.079 0.000 2.343 10 V HA -0.198 3.921 4.120 -0.001 0.000 0.247 10 V C 2.206 178.242 176.094 -0.096 0.000 1.051 10 V CA 1.468 63.673 62.300 -0.158 0.000 1.036 10 V CB -0.411 31.140 31.823 -0.455 0.000 0.654 10 V HN 0.286 nan 8.190 nan 0.000 0.451 11 K N 0.300 120.645 120.400 -0.092 0.000 2.032 11 K HA -0.179 4.140 4.320 -0.001 0.000 0.209 11 K C 2.317 178.944 176.600 0.045 0.000 1.048 11 K CA 1.654 57.926 56.287 -0.024 0.000 0.927 11 K CB -0.470 32.008 32.500 -0.037 0.000 0.712 11 K HN 0.483 nan 8.250 nan 0.000 0.441 12 A N 1.269 124.107 122.820 0.030 0.000 1.902 12 A HA -0.111 4.209 4.320 -0.001 0.000 0.217 12 A C 2.352 179.982 177.584 0.077 0.000 1.181 12 A CA 1.832 53.895 52.037 0.044 0.000 0.623 12 A CB -0.751 18.266 19.000 0.029 0.000 0.818 12 A HN 0.347 nan 8.150 nan 0.000 0.443 13 A N -1.555 121.326 122.820 0.101 0.000 1.877 13 A HA -0.207 4.113 4.320 -0.001 0.000 0.216 13 A C 2.157 179.856 177.584 0.193 0.000 1.186 13 A CA 1.355 53.483 52.037 0.151 0.000 0.620 13 A CB -0.939 18.172 19.000 0.185 0.000 0.822 13 A HN 0.825 nan 8.150 nan 0.000 0.443 14 W N 0.598 121.894 121.300 -0.007 0.000 2.465 14 W HA -0.079 4.580 4.660 -0.001 0.000 0.268 14 W C 2.023 178.543 176.519 0.001 0.000 1.242 14 W CA 1.027 58.371 57.345 -0.002 0.000 1.248 14 W CB -0.120 29.306 29.460 -0.057 0.000 1.118 14 W HN 0.424 nan 8.180 nan 0.000 0.587 15 G N 0.744 109.606 108.800 0.104 0.000 2.394 15 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.215 15 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.215 15 G C 1.395 176.274 174.900 -0.034 0.000 1.165 15 G CA 1.204 46.316 45.100 0.021 0.000 0.784 15 G HN 0.109 nan 8.290 nan 0.000 0.535 16 K N 0.656 121.053 120.400 -0.005 0.000 2.097 16 K HA 0.009 4.329 4.320 -0.001 0.000 0.206 16 K C 2.417 178.997 176.600 -0.034 0.000 1.049 16 K CA 1.147 57.435 56.287 0.002 0.000 0.933 16 K CB -0.775 31.750 32.500 0.042 0.000 0.717 16 K HN 0.137 nan 8.250 nan 0.000 0.442 17 V N 0.200 120.040 119.914 -0.123 0.000 2.252 17 V HA -0.210 3.910 4.120 -0.001 0.000 0.249 17 V C 1.844 177.741 176.094 -0.329 0.000 1.056 17 V CA 1.979 64.117 62.300 -0.270 0.000 1.022 17 V CB -1.428 29.974 31.823 -0.702 0.000 0.641 17 V HN 0.760 nan 8.190 nan 0.000 0.445 18 G N -0.115 108.477 108.800 -0.348 0.000 2.629 18 G HA2 -0.372 3.588 3.960 -0.001 0.000 0.313 18 G HA3 -0.372 3.588 3.960 -0.001 0.000 0.313 18 G C 1.040 175.742 174.900 -0.331 0.000 1.217 18 G CA 0.749 45.692 45.100 -0.261 0.000 0.994 18 G HN 1.326 nan 8.290 nan 0.000 0.549 19 A N -0.825 121.772 122.820 -0.372 0.000 2.238 19 A HA 0.304 4.624 4.320 -0.001 0.000 0.208 19 A C 1.602 178.834 177.584 -0.587 0.000 1.177 19 A CA 1.534 53.315 52.037 -0.428 0.000 0.804 19 A CB -0.351 18.404 19.000 -0.408 0.000 0.823 19 A HN 0.688 nan 8.150 nan 0.000 0.482 20 H N -0.795 117.978 119.070 -0.496 0.000 2.539 20 H HA 0.271 4.826 4.556 -0.001 0.000 0.269 20 H C 2.205 177.000 175.328 -0.889 0.000 0.980 20 H CA 0.569 56.155 56.048 -0.771 0.000 1.152 20 H CB -0.072 28.959 29.762 -1.218 0.000 1.407 20 H HN 0.549 nan 8.280 nan 0.000 0.564 21 A N 1.118 123.609 122.820 -0.549 0.000 1.884 21 A HA -0.193 4.127 4.320 -0.001 0.000 0.219 21 A C 2.776 180.245 177.584 -0.192 0.000 1.197 21 A CA 1.900 53.688 52.037 -0.414 0.000 0.637 21 A CB -1.208 17.633 19.000 -0.265 0.000 0.827 21 A HN 0.463 nan 8.150 nan 0.000 0.450 22 G N -0.680 108.032 108.800 -0.147 0.000 2.459 22 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.217 22 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.217 22 G C 1.491 176.365 174.900 -0.044 0.000 1.183 22 G CA 1.306 46.369 45.100 -0.063 0.000 0.776 22 G HN 0.725 nan 8.290 nan 0.000 0.552 23 E N -0.744 119.402 120.200 -0.090 0.000 2.077 23 E HA -0.182 4.168 4.350 -0.001 0.000 0.193 23 E C 2.216 178.889 176.600 0.122 0.000 0.989 23 E CA 1.013 57.409 56.400 -0.007 0.000 0.800 23 E CB -0.241 29.446 29.700 -0.022 0.000 0.746 23 E HN 0.494 nan 8.360 nan 0.000 0.452 24 Y N 0.123 120.359 120.300 -0.107 0.000 2.242 24 Y HA 0.072 4.622 4.550 -0.001 0.000 0.291 24 Y C 2.478 178.365 175.900 -0.023 0.000 1.137 24 Y CA 0.939 58.973 58.100 -0.110 0.000 1.181 24 Y CB -1.238 37.119 38.460 -0.172 0.000 0.989 24 Y HN 0.197 nan 8.280 nan 0.000 0.527 25 G N -0.172 108.721 108.800 0.155 0.000 2.418 25 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.217 25 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.217 25 G C 1.972 176.909 174.900 0.063 0.000 1.158 25 G CA 1.223 46.389 45.100 0.109 0.000 0.771 25 G HN 0.447 nan 8.290 nan 0.000 0.545 26 A N 0.565 123.422 122.820 0.061 0.000 1.933 26 A HA -0.018 4.301 4.320 -0.001 0.000 0.218 26 A C 2.153 179.763 177.584 0.044 0.000 1.175 26 A CA 1.998 54.065 52.037 0.049 0.000 0.628 26 A CB -0.426 18.598 19.000 0.041 0.000 0.814 26 A HN 0.490 nan 8.150 nan 0.000 0.444 27 E N -0.091 120.153 120.200 0.074 0.000 2.072 27 E HA -0.108 4.242 4.350 -0.001 0.000 0.191 27 E C 2.156 178.766 176.600 0.016 0.000 0.985 27 E CA 0.952 57.394 56.400 0.070 0.000 0.801 27 E CB -0.260 29.506 29.700 0.110 0.000 0.750 27 E HN 0.522 nan 8.360 nan 0.000 0.452 28 A N 1.204 124.032 122.820 0.014 0.000 1.908 28 A HA -0.191 4.129 4.320 -0.001 0.000 0.218 28 A C 2.209 179.729 177.584 -0.107 0.000 1.181 28 A CA 1.370 53.395 52.037 -0.021 0.000 0.627 28 A CB -0.733 18.281 19.000 0.024 0.000 0.818 28 A HN 0.315 nan 8.150 nan 0.000 0.445 29 L N -1.018 120.106 121.223 -0.165 0.000 2.017 29 L HA -0.213 4.126 4.340 -0.001 0.000 0.208 29 L C 2.674 179.185 176.870 -0.599 0.000 1.073 29 L CA 1.892 56.456 54.840 -0.461 0.000 0.745 29 L CB -0.564 41.282 42.059 -0.355 0.000 0.894 29 L HN 0.633 nan 8.230 nan 0.000 0.432 30 E N 0.523 120.599 120.200 -0.205 0.000 2.085 30 E HA -0.254 4.096 4.350 -0.001 0.000 0.194 30 E C 2.343 178.925 176.600 -0.030 0.000 0.994 30 E CA 1.283 57.673 56.400 -0.016 0.000 0.801 30 E CB 0.057 29.821 29.700 0.107 0.000 0.743 30 E HN 0.318 nan 8.360 nan 0.000 0.453 31 R N -0.083 120.384 120.500 -0.054 0.000 2.091 31 R HA -0.145 4.194 4.340 -0.001 0.000 0.238 31 R C 2.568 178.851 176.300 -0.029 0.000 1.136 31 R CA 1.843 57.920 56.100 -0.039 0.000 0.959 31 R CB -0.365 29.912 30.300 -0.040 0.000 0.856 31 R HN 0.375 nan 8.270 nan 0.000 0.437 32 M N -0.020 119.536 119.600 -0.073 0.000 2.099 32 M HA -0.132 4.348 4.480 -0.001 0.000 0.262 32 M C 1.330 177.698 176.300 0.113 0.000 1.067 32 M CA 1.713 57.048 55.300 0.059 0.000 1.124 32 M CB 0.008 32.554 32.600 -0.090 0.000 1.353 32 M HN 0.005 nan 8.290 nan 0.000 0.410 33 F N 0.712 120.712 119.950 0.084 0.000 2.216 33 F HA -0.153 4.375 4.527 0.001 0.000 0.300 33 F C 2.094 177.916 175.800 0.035 0.000 1.085 33 F CA 1.117 59.153 58.000 0.060 0.000 1.326 33 F CB -1.148 37.858 39.000 0.011 0.000 1.027 33 F HN 0.170 nan 8.300 nan 0.000 0.497 34 L N -1.372 119.948 121.223 0.162 0.000 2.095 34 L HA -0.132 4.208 4.340 -0.001 0.000 0.204 34 L C 2.331 179.169 176.870 -0.054 0.000 1.080 34 L CA 1.108 55.981 54.840 0.055 0.000 0.759 34 L CB -0.526 41.545 42.059 0.019 0.000 0.914 34 L HN 0.009 nan 8.230 nan 0.000 0.439 35 S N -0.925 114.666 115.700 -0.181 0.000 2.425 35 S HA 0.082 4.552 4.470 -0.001 0.000 0.225 35 S C 0.201 174.338 174.600 -0.771 0.000 1.024 35 S CA 0.536 58.416 58.200 -0.534 0.000 0.951 35 S CB 0.125 62.827 63.200 -0.831 0.000 0.796 35 S HN 0.163 nan 8.310 nan 0.000 0.498 36 F N 1.128 121.137 119.950 0.100 0.000 2.550 36 F HA 0.403 4.929 4.527 -0.001 0.000 0.348 36 F C -2.312 173.574 175.800 0.144 0.000 1.219 36 F CA -2.556 55.508 58.000 0.108 0.000 1.203 36 F CB 1.050 40.113 39.000 0.105 0.000 1.436 36 F HN -0.062 nan 8.300 nan 0.000 0.541 37 P HA -0.151 nan 4.420 nan 0.000 0.221 37 P C 1.746 179.160 177.300 0.190 0.000 1.145 37 P CA 1.513 64.722 63.100 0.181 0.000 0.795 37 P CB -0.197 31.566 31.700 0.104 0.000 0.775 38 T N -3.316 111.358 114.554 0.200 0.000 2.929 38 T HA -0.141 4.209 4.350 -0.001 0.000 0.271 38 T C 1.626 176.457 174.700 0.218 0.000 1.085 38 T CA 1.849 64.046 62.100 0.162 0.000 1.125 38 T CB -1.775 67.180 68.868 0.145 0.000 0.874 38 T HN 0.253 nan 8.240 nan 0.000 0.494 39 T N -0.170 114.584 114.554 0.335 0.000 3.072 39 T HA 0.087 4.436 4.350 -0.001 0.000 0.266 39 T C 1.713 176.739 174.700 0.545 0.000 1.127 39 T CA 0.462 62.852 62.100 0.483 0.000 1.107 39 T CB -0.440 68.718 68.868 0.483 0.000 0.910 39 T HN 0.459 nan 8.240 nan 0.000 0.513 40 K N 1.412 122.006 120.400 0.323 0.000 2.362 40 K HA -0.039 4.280 4.320 -0.001 0.000 0.200 40 K C 2.532 179.190 176.600 0.097 0.000 1.046 40 K CA 1.430 57.790 56.287 0.122 0.000 0.952 40 K CB -0.396 32.079 32.500 -0.041 0.000 0.753 40 K HN 0.672 nan 8.250 nan 0.000 0.466 41 T N -1.770 112.796 114.554 0.020 0.000 3.007 41 T HA -0.150 4.200 4.350 -0.001 0.000 0.270 41 T C 1.462 175.975 174.700 -0.312 0.000 1.107 41 T CA 0.866 62.858 62.100 -0.181 0.000 1.118 41 T CB -0.294 68.388 68.868 -0.311 0.000 0.889 41 T HN 0.178 nan 8.240 nan 0.000 0.506 42 Y N 0.072 120.360 120.300 -0.019 0.000 2.511 42 Y HA 0.407 4.957 4.550 0.000 0.000 0.279 42 Y C 0.489 176.043 175.900 -0.576 0.000 1.157 42 Y CA -0.779 57.142 58.100 -0.298 0.000 1.300 42 Y CB 0.035 38.245 38.460 -0.416 0.000 1.052 42 Y HN 0.260 nan 8.280 nan 0.000 0.529 43 F N 0.188 120.105 119.950 -0.055 0.000 2.761 43 F HA 0.345 4.872 4.527 -0.001 0.000 0.367 43 F C -1.825 173.873 175.800 -0.171 0.000 1.386 43 F CA -2.022 55.808 58.000 -0.285 0.000 1.177 43 F CB 0.551 39.200 39.000 -0.585 0.000 1.092 43 F HN -0.116 nan 8.300 nan 0.000 0.517 44 P HA -0.137 nan 4.420 nan 0.000 0.236 44 P C 1.005 178.400 177.300 0.158 0.000 1.177 44 P CA 1.298 64.452 63.100 0.090 0.000 0.773 44 P CB -0.147 31.581 31.700 0.046 0.000 0.878 45 H N -2.683 116.421 119.070 0.058 0.000 2.539 45 H HA 0.217 4.772 4.556 -0.001 0.000 0.269 45 H C -0.216 175.332 175.328 0.367 0.000 0.980 45 H CA -0.568 55.569 56.048 0.149 0.000 1.152 45 H CB -0.622 29.212 29.762 0.121 0.000 1.407 45 H HN -0.027 nan 8.280 nan 0.000 0.564 46 F N 1.749 121.547 119.950 -0.254 0.000 2.458 46 F HA 0.223 4.749 4.527 -0.002 0.000 0.330 46 F C 0.442 176.178 175.800 -0.108 0.000 1.082 46 F CA -2.048 55.834 58.000 -0.197 0.000 0.995 46 F CB 1.378 40.253 39.000 -0.207 0.000 1.170 46 F HN -0.028 nan 8.300 nan 0.000 0.478 47 D N 2.862 123.295 120.400 0.055 0.000 2.342 47 D HA 0.100 4.740 4.640 -0.001 0.000 0.260 47 D C 0.516 176.829 176.300 0.022 0.000 1.278 47 D CA 0.427 54.434 54.000 0.013 0.000 0.910 47 D CB 0.360 41.145 40.800 -0.025 0.000 1.079 47 D HN 0.479 nan 8.370 nan 0.000 0.496 48 L N 2.771 123.996 121.223 0.003 0.000 2.629 48 L HA 0.067 4.407 4.340 -0.001 0.000 0.230 48 L C 1.051 177.941 176.870 0.033 0.000 1.151 48 L CA -0.277 54.547 54.840 -0.026 0.000 0.924 48 L CB -0.381 41.557 42.059 -0.202 0.000 1.137 48 L HN 0.320 nan 8.230 nan 0.000 0.457 49 S N -1.668 114.053 115.700 0.035 0.000 2.573 49 S HA -0.033 4.436 4.470 -0.001 0.000 0.277 49 S C 0.140 174.798 174.600 0.097 0.000 1.346 49 S CA -0.451 57.789 58.200 0.066 0.000 1.034 49 S CB 0.459 63.687 63.200 0.047 0.000 0.879 49 S HN 0.348 nan 8.310 nan 0.000 0.528 50 H N 1.328 120.423 119.070 0.041 0.000 3.094 50 H HA 0.353 4.909 4.556 -0.001 0.000 0.320 50 H C 1.635 176.984 175.328 0.035 0.000 1.000 50 H CA 1.632 57.708 56.048 0.046 0.000 1.413 50 H CB -0.290 29.493 29.762 0.035 0.000 1.405 50 H HN 1.265 nan 8.280 nan 0.000 0.586 51 G N 3.335 111.807 108.800 -0.546 0.000 2.162 51 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.260 51 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.260 51 G C 0.400 175.205 174.900 -0.159 0.000 0.976 51 G CA 0.551 45.410 45.100 -0.401 0.000 0.655 51 G HN 1.104 nan 8.290 nan 0.000 0.533 52 S N -0.246 115.396 115.700 -0.096 0.000 2.572 52 S HA 0.646 5.115 4.470 -0.001 0.000 0.279 52 S C 1.763 176.315 174.600 -0.080 0.000 1.341 52 S CA 0.543 58.702 58.200 -0.069 0.000 1.043 52 S CB 1.723 64.892 63.200 -0.051 0.000 0.887 52 S HN 1.731 nan 8.310 nan 0.000 0.516 53 A N 2.260 125.027 122.820 -0.088 0.000 2.019 53 A HA -0.087 4.233 4.320 -0.001 0.000 0.219 53 A C 2.294 179.802 177.584 -0.126 0.000 1.164 53 A CA 1.508 53.493 52.037 -0.087 0.000 0.644 53 A CB -0.853 18.101 19.000 -0.077 0.000 0.805 53 A HN 0.942 nan 8.150 nan 0.000 0.449 54 Q N -0.737 118.926 119.800 -0.228 0.000 2.079 54 Q HA -0.081 4.258 4.340 -0.001 0.000 0.200 54 Q C 2.083 177.933 176.000 -0.250 0.000 0.974 54 Q CA 1.549 57.071 55.803 -0.468 0.000 0.840 54 Q CB -0.229 27.921 28.738 -0.980 0.000 0.898 54 Q HN 0.486 nan 8.270 nan 0.000 0.430 55 V N 1.082 120.963 119.914 -0.056 0.000 2.379 55 V HA -0.232 3.887 4.120 -0.001 0.000 0.245 55 V C 2.003 178.171 176.094 0.124 0.000 1.044 55 V CA 1.609 64.005 62.300 0.160 0.000 1.036 55 V CB -0.350 31.574 31.823 0.169 0.000 0.664 55 V HN 0.280 nan 8.190 nan 0.000 0.453 56 K N 0.239 120.660 120.400 0.035 0.000 2.026 56 K HA -0.128 4.191 4.320 -0.001 0.000 0.208 56 K C 2.236 178.864 176.600 0.046 0.000 1.048 56 K CA 1.589 57.890 56.287 0.023 0.000 0.929 56 K CB -0.655 31.834 32.500 -0.017 0.000 0.713 56 K HN 0.548 nan 8.250 nan 0.000 0.439 57 G N 0.192 109.018 108.800 0.043 0.000 2.408 57 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.217 57 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.217 57 G C 1.309 176.301 174.900 0.153 0.000 1.150 57 G CA 1.009 46.149 45.100 0.068 0.000 0.776 57 G HN 0.333 nan 8.290 nan 0.000 0.542 58 H N 0.790 119.936 119.070 0.125 0.000 2.357 58 H HA 0.037 4.593 4.556 0.000 0.000 0.301 58 H C 2.685 178.120 175.328 0.178 0.000 1.082 58 H CA 1.724 57.911 56.048 0.231 0.000 1.342 58 H CB -0.570 29.454 29.762 0.436 0.000 1.389 58 H HN 0.206 nan 8.280 nan 0.000 0.511 59 G N 0.687 109.534 108.800 0.077 0.000 2.440 59 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.218 59 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.218 59 G C 1.649 176.552 174.900 0.005 0.000 1.154 59 G CA 0.837 45.941 45.100 0.007 0.000 0.767 59 G HN 0.382 nan 8.290 nan 0.000 0.552 60 K N 0.283 120.698 120.400 0.025 0.000 2.097 60 K HA -0.053 4.267 4.320 -0.001 0.000 0.206 60 K C 2.583 179.208 176.600 0.041 0.000 1.049 60 K CA 1.194 57.499 56.287 0.029 0.000 0.933 60 K CB -0.130 32.386 32.500 0.027 0.000 0.717 60 K HN 0.219 nan 8.250 nan 0.000 0.442 61 K N 0.531 120.952 120.400 0.034 0.000 2.057 61 K HA -0.090 4.230 4.320 -0.001 0.000 0.206 61 K C 2.076 178.691 176.600 0.026 0.000 1.050 61 K CA 0.968 57.284 56.287 0.049 0.000 0.935 61 K CB -0.071 32.487 32.500 0.096 0.000 0.715 61 K HN -0.096 nan 8.250 nan 0.000 0.439 62 V N 1.210 121.087 119.914 -0.062 0.000 2.295 62 V HA -0.270 3.849 4.120 -0.001 0.000 0.246 62 V C 2.282 178.432 176.094 0.093 0.000 1.049 62 V CA 2.112 64.401 62.300 -0.017 0.000 1.024 62 V CB -0.671 31.099 31.823 -0.089 0.000 0.648 62 V HN 0.386 nan 8.190 nan 0.000 0.447 63 A N -0.257 122.641 122.820 0.129 0.000 1.902 63 A HA -0.252 4.068 4.320 -0.001 0.000 0.217 63 A C 1.992 179.745 177.584 0.281 0.000 1.181 63 A CA 1.999 54.198 52.037 0.270 0.000 0.623 63 A CB -0.636 18.483 19.000 0.198 0.000 0.818 63 A HN 0.537 nan 8.150 nan 0.000 0.443 64 D N 0.102 120.604 120.400 0.170 0.000 2.117 64 D HA -0.071 4.569 4.640 -0.001 0.000 0.197 64 D C 2.227 178.615 176.300 0.146 0.000 0.987 64 D CA 1.529 55.622 54.000 0.155 0.000 0.829 64 D CB -0.410 40.453 40.800 0.105 0.000 0.961 64 D HN 0.426 nan 8.370 nan 0.000 0.460 65 A N 0.624 123.514 122.820 0.117 0.000 1.902 65 A HA -0.114 4.205 4.320 -0.001 0.000 0.217 65 A C 2.409 180.030 177.584 0.062 0.000 1.181 65 A CA 0.841 52.930 52.037 0.087 0.000 0.623 65 A CB -0.737 18.308 19.000 0.076 0.000 0.818 65 A HN 0.205 nan 8.150 nan 0.000 0.443 66 L N -0.737 120.518 121.223 0.052 0.000 2.012 66 L HA -0.188 4.152 4.340 -0.001 0.000 0.210 66 L C 2.816 179.590 176.870 -0.160 0.000 1.073 66 L CA 1.849 56.641 54.840 -0.081 0.000 0.748 66 L CB -1.119 40.825 42.059 -0.191 0.000 0.891 66 L HN 0.349 nan 8.230 nan 0.000 0.431 67 T N -0.514 114.094 114.554 0.090 0.000 2.684 67 T HA -0.228 4.121 4.350 -0.001 0.000 0.267 67 T C 1.709 176.462 174.700 0.088 0.000 1.036 67 T CA 1.887 64.101 62.100 0.190 0.000 1.148 67 T CB -0.399 68.694 68.868 0.376 0.000 0.863 67 T HN 0.294 nan 8.240 nan 0.000 0.436 68 N N 1.481 120.255 118.700 0.125 0.000 2.104 68 N HA -0.083 4.657 4.740 -0.001 0.000 0.190 68 N C 1.877 177.515 175.510 0.213 0.000 1.024 68 N CA 1.692 54.858 53.050 0.193 0.000 0.853 68 N CB -0.523 38.059 38.487 0.158 0.000 1.008 68 N HN 0.390 nan 8.380 nan 0.000 0.424 69 A N -0.199 122.691 122.820 0.116 0.000 1.930 69 A HA -0.032 4.288 4.320 -0.001 0.000 0.217 69 A C 2.435 180.101 177.584 0.138 0.000 1.175 69 A CA 1.495 53.618 52.037 0.144 0.000 0.627 69 A CB -0.745 18.329 19.000 0.124 0.000 0.815 69 A HN 0.181 nan 8.150 nan 0.000 0.443 70 V N -0.368 119.526 119.914 -0.033 0.000 2.427 70 V HA -0.179 3.941 4.120 -0.001 0.000 0.248 70 V C 2.893 178.907 176.094 -0.134 0.000 1.051 70 V CA 1.786 63.952 62.300 -0.223 0.000 1.048 70 V CB -0.917 30.642 31.823 -0.441 0.000 0.666 70 V HN 0.591 nan 8.190 nan 0.000 0.456 71 A N -1.680 121.066 122.820 -0.124 0.000 2.119 71 A HA -0.070 4.250 4.320 -0.001 0.000 0.216 71 A C 1.455 178.752 177.584 -0.479 0.000 1.152 71 A CA 0.787 52.659 52.037 -0.274 0.000 0.708 71 A CB -0.316 18.497 19.000 -0.311 0.000 0.805 71 A HN 0.693 nan 8.150 nan 0.000 0.460 72 H N -1.226 117.849 119.070 0.009 0.000 2.505 72 H HA 0.206 4.761 4.556 -0.001 0.000 0.260 72 H C 1.174 176.515 175.328 0.022 0.000 1.168 72 H CA -0.075 55.981 56.048 0.014 0.000 0.945 72 H CB 0.250 30.021 29.762 0.015 0.000 1.800 72 H HN 0.180 nan 8.280 nan 0.000 0.586 73 V N 0.746 120.702 119.914 0.070 0.000 2.453 73 V HA -0.232 3.887 4.120 -0.001 0.000 0.252 73 V C 1.473 177.610 176.094 0.071 0.000 1.068 73 V CA 2.081 64.430 62.300 0.082 0.000 1.070 73 V CB 0.061 31.897 31.823 0.021 0.000 0.664 73 V HN 0.477 nan 8.190 nan 0.000 0.461 74 D N -0.959 119.475 120.400 0.057 0.000 2.347 74 D HA -0.020 4.620 4.640 -0.001 0.000 0.213 74 D C 0.665 176.993 176.300 0.047 0.000 0.985 74 D CA 0.785 54.811 54.000 0.044 0.000 0.879 74 D CB 0.243 41.062 40.800 0.032 0.000 0.919 74 D HN 0.492 nan 8.370 nan 0.000 0.526 75 D N -0.121 120.320 120.400 0.070 0.000 2.945 75 D HA 0.165 4.805 4.640 -0.001 0.000 0.366 75 D C 1.431 177.753 176.300 0.036 0.000 1.352 75 D CA -0.124 53.904 54.000 0.047 0.000 0.810 75 D CB 0.137 40.968 40.800 0.051 0.000 1.170 75 D HN -0.170 nan 8.370 nan 0.000 0.461 76 M N 0.112 119.732 119.600 0.033 0.000 2.080 76 M HA -0.045 4.434 4.480 -0.001 0.000 0.260 76 M C -0.777 175.509 176.300 -0.023 0.000 1.068 76 M CA 1.718 57.026 55.300 0.013 0.000 1.109 76 M CB -1.031 31.567 32.600 -0.003 0.000 1.342 76 M HN 0.110 nan 8.290 nan 0.000 0.405 77 P HA -0.125 nan 4.420 nan 0.000 0.218 77 P C 0.869 178.149 177.300 -0.034 0.000 1.148 77 P CA 1.235 64.311 63.100 -0.040 0.000 0.822 77 P CB -0.179 31.500 31.700 -0.036 0.000 0.784 78 N N -0.938 117.743 118.700 -0.031 0.000 2.207 78 N HA -0.011 4.728 4.740 -0.001 0.000 0.182 78 N C 1.678 177.148 175.510 -0.066 0.000 1.020 78 N CA 1.235 54.261 53.050 -0.041 0.000 0.858 78 N CB -0.679 37.785 38.487 -0.038 0.000 0.991 78 N HN 0.002 nan 8.380 nan 0.000 0.427 79 A N 0.557 123.328 122.820 -0.082 0.000 1.969 79 A HA 0.023 4.342 4.320 -0.001 0.000 0.218 79 A C 1.791 179.335 177.584 -0.066 0.000 1.169 79 A CA 0.851 52.808 52.037 -0.133 0.000 0.635 79 A CB -0.276 18.644 19.000 -0.133 0.000 0.810 79 A HN 0.239 nan 8.150 nan 0.000 0.445 80 L N -0.738 120.461 121.223 -0.040 0.000 2.818 80 L HA 0.130 4.470 4.340 -0.001 0.000 0.243 80 L C 2.080 178.942 176.870 -0.013 0.000 1.185 80 L CA 0.327 55.153 54.840 -0.023 0.000 0.988 80 L CB 0.116 42.151 42.059 -0.039 0.000 1.292 80 L HN 0.409 nan 8.230 nan 0.000 0.519 81 S N 1.016 116.706 115.700 -0.016 0.000 2.370 81 S HA -0.234 4.236 4.470 -0.001 0.000 0.226 81 S C 2.194 176.803 174.600 0.016 0.000 1.033 81 S CA 1.772 59.969 58.200 -0.005 0.000 1.011 81 S CB 0.169 63.364 63.200 -0.008 0.000 0.852 81 S HN 0.542 nan 8.310 nan 0.000 0.457 82 A N 1.191 124.024 122.820 0.021 0.000 1.877 82 A HA 0.033 4.353 4.320 -0.001 0.000 0.216 82 A C 2.236 179.859 177.584 0.065 0.000 1.186 82 A CA 1.465 53.525 52.037 0.039 0.000 0.620 82 A CB -0.805 18.217 19.000 0.036 0.000 0.822 82 A HN 0.572 nan 8.150 nan 0.000 0.443 83 L N -0.735 120.537 121.223 0.082 0.000 2.141 83 L HA -0.126 4.213 4.340 -0.001 0.000 0.209 83 L C 2.920 179.909 176.870 0.199 0.000 1.094 83 L CA 1.374 56.312 54.840 0.164 0.000 0.763 83 L CB -0.306 41.838 42.059 0.142 0.000 0.908 83 L HN 0.525 nan 8.230 nan 0.000 0.437 84 S N -0.442 115.303 115.700 0.075 0.000 2.368 84 S HA -0.198 4.271 4.470 -0.001 0.000 0.224 84 S C 1.651 176.251 174.600 -0.000 0.000 1.029 84 S CA 1.373 59.593 58.200 0.034 0.000 0.988 84 S CB -0.157 63.031 63.200 -0.021 0.000 0.838 84 S HN 0.381 nan 8.310 nan 0.000 0.462 85 D N 1.090 121.488 120.400 -0.003 0.000 2.092 85 D HA -0.095 4.544 4.640 -0.001 0.000 0.193 85 D C 1.958 178.207 176.300 -0.084 0.000 0.994 85 D CA 1.142 55.116 54.000 -0.044 0.000 0.828 85 D CB -0.572 40.278 40.800 0.084 0.000 0.963 85 D HN 0.373 nan 8.370 nan 0.000 0.450 86 L N 0.572 121.800 121.223 0.008 0.000 2.042 86 L HA -0.197 4.142 4.340 -0.001 0.000 0.210 86 L C 1.977 178.778 176.870 -0.114 0.000 1.076 86 L CA 1.966 56.785 54.840 -0.035 0.000 0.749 86 L CB -0.573 41.473 42.059 -0.021 0.000 0.893 86 L HN 0.065 nan 8.230 nan 0.000 0.432 87 H N -1.167 117.877 119.070 -0.045 0.000 2.436 87 H HA 0.178 4.734 4.556 -0.000 0.000 0.294 87 H C 2.143 177.289 175.328 -0.304 0.000 1.048 87 H CA 1.112 57.153 56.048 -0.011 0.000 1.353 87 H CB -0.228 29.675 29.762 0.235 0.000 1.414 87 H HN 0.470 nan 8.280 nan 0.000 0.536 88 A N 0.453 123.044 122.820 -0.381 0.000 1.873 88 A HA -0.177 4.142 4.320 -0.001 0.000 0.215 88 A C 1.464 178.643 177.584 -0.675 0.000 1.186 88 A CA 1.770 53.272 52.037 -0.892 0.000 0.616 88 A CB -0.258 18.250 19.000 -0.821 0.000 0.823 88 A HN 0.449 nan 8.150 nan 0.000 0.442 89 H N -1.216 117.737 119.070 -0.194 0.000 2.639 89 H HA 0.220 4.776 4.556 -0.001 0.000 0.267 89 H C 1.459 176.712 175.328 -0.124 0.000 0.958 89 H CA 1.042 57.005 56.048 -0.142 0.000 1.221 89 H CB 0.282 29.992 29.762 -0.087 0.000 1.446 89 H HN 0.507 nan 8.280 nan 0.000 0.512 90 K N 0.097 120.468 120.400 -0.048 0.000 2.354 90 K HA 0.216 4.536 4.320 -0.001 0.000 0.210 90 K C 2.085 178.624 176.600 -0.103 0.000 1.184 90 K CA 0.011 56.260 56.287 -0.062 0.000 0.880 90 K CB 0.287 32.752 32.500 -0.058 0.000 1.328 90 K HN 0.011 nan 8.250 nan 0.000 0.466 91 L N 0.981 122.114 121.223 -0.150 0.000 2.109 91 L HA 0.020 4.359 4.340 -0.001 0.000 0.207 91 L C 0.263 177.091 176.870 -0.070 0.000 1.086 91 L CA 0.545 55.297 54.840 -0.147 0.000 0.760 91 L CB -0.375 41.527 42.059 -0.262 0.000 0.910 91 L HN 0.175 nan 8.230 nan 0.000 0.437 92 R N -0.588 119.855 120.500 -0.096 0.000 3.333 92 R HA -0.133 4.206 4.340 -0.001 0.000 0.256 92 R C -0.650 175.725 176.300 0.125 0.000 1.010 92 R CA 0.010 56.062 56.100 -0.080 0.000 0.680 92 R CB -2.402 27.857 30.300 -0.067 0.000 1.102 92 R HN 0.050 nan 8.270 nan 0.000 0.440 93 V N 1.059 121.048 119.914 0.124 0.000 2.572 93 V HA -0.019 4.101 4.120 -0.001 0.000 0.291 93 V C 1.258 177.457 176.094 0.175 0.000 1.039 93 V CA -0.126 62.091 62.300 -0.137 0.000 1.055 93 V CB 1.027 32.574 31.823 -0.461 0.000 0.969 93 V HN 0.280 nan 8.190 nan 0.000 0.482 94 D N 6.601 127.092 120.400 0.152 0.000 2.493 94 D HA 0.025 4.665 4.640 -0.001 0.000 0.240 94 D C -1.566 174.809 176.300 0.125 0.000 1.142 94 D CA -1.119 52.999 54.000 0.196 0.000 0.872 94 D CB 1.828 42.746 40.800 0.197 0.000 1.173 94 D HN 0.280 nan 8.370 nan 0.000 0.467 95 P HA -0.165 nan 4.420 nan 0.000 0.218 95 P C 1.539 178.921 177.300 0.136 0.000 1.146 95 P CA 0.810 63.970 63.100 0.099 0.000 0.813 95 P CB 0.040 31.632 31.700 -0.181 0.000 0.778 96 V N -2.582 117.361 119.914 0.048 0.000 2.568 96 V HA -0.219 3.901 4.120 -0.001 0.000 0.253 96 V C 1.790 177.873 176.094 -0.018 0.000 1.072 96 V CA 1.891 64.197 62.300 0.010 0.000 1.084 96 V CB -1.455 30.368 31.823 -0.000 0.000 0.676 96 V HN 0.103 nan 8.190 nan 0.000 0.469 97 N N 0.250 118.916 118.700 -0.056 0.000 2.396 97 N HA -0.027 4.713 4.740 -0.001 0.000 0.180 97 N C 1.584 176.957 175.510 -0.227 0.000 1.028 97 N CA 1.682 54.632 53.050 -0.166 0.000 0.893 97 N CB -0.311 38.023 38.487 -0.254 0.000 0.967 97 N HN 0.615 nan 8.380 nan 0.000 0.440 98 F N 1.868 121.747 119.950 -0.119 0.000 2.171 98 F HA -0.058 4.468 4.527 -0.000 0.000 0.300 98 F C 2.307 178.042 175.800 -0.109 0.000 1.090 98 F CA 0.964 58.891 58.000 -0.122 0.000 1.293 98 F CB -0.117 38.783 39.000 -0.166 0.000 1.013 98 F HN -0.085 nan 8.300 nan 0.000 0.486 99 K N 0.314 120.742 120.400 0.046 0.000 2.147 99 K HA -0.132 4.187 4.320 -0.001 0.000 0.205 99 K C 1.952 178.508 176.600 -0.073 0.000 1.049 99 K CA 1.161 57.436 56.287 -0.019 0.000 0.936 99 K CB -0.327 32.141 32.500 -0.053 0.000 0.722 99 K HN 0.295 nan 8.250 nan 0.000 0.446 100 L N 0.218 121.334 121.223 -0.177 0.000 2.044 100 L HA -0.148 4.191 4.340 -0.001 0.000 0.205 100 L C 2.341 179.158 176.870 -0.088 0.000 1.075 100 L CA 0.536 55.174 54.840 -0.338 0.000 0.747 100 L CB -0.427 41.310 42.059 -0.536 0.000 0.903 100 L HN 0.156 nan 8.230 nan 0.000 0.435 101 L N -0.481 120.712 121.223 -0.049 0.000 2.093 101 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 101 L C 2.582 179.481 176.870 0.049 0.000 1.085 101 L CA 1.604 56.446 54.840 0.004 0.000 0.755 101 L CB -0.460 41.585 42.059 -0.023 0.000 0.904 101 L HN 0.070 nan 8.230 nan 0.000 0.435 102 S N -1.251 114.485 115.700 0.059 0.000 2.370 102 S HA -0.287 4.183 4.470 -0.001 0.000 0.226 102 S C 1.943 176.620 174.600 0.128 0.000 1.033 102 S CA 1.535 59.785 58.200 0.084 0.000 1.011 102 S CB -0.625 62.616 63.200 0.069 0.000 0.852 102 S HN 0.761 nan 8.310 nan 0.000 0.457 103 H N 0.465 119.562 119.070 0.046 0.000 2.353 103 H HA -0.045 4.511 4.556 -0.001 0.000 0.300 103 H C 2.107 177.494 175.328 0.099 0.000 1.090 103 H CA 1.764 57.863 56.048 0.084 0.000 1.327 103 H CB -0.699 29.114 29.762 0.086 0.000 1.383 103 H HN 0.369 nan 8.280 nan 0.000 0.508 104 C N 0.051 119.381 119.300 0.049 0.000 2.435 104 C HA -0.019 4.440 4.460 -0.001 0.000 0.279 104 C C 2.942 177.903 174.990 -0.048 0.000 1.321 104 C CA 0.655 59.656 59.018 -0.029 0.000 1.752 104 C CB -1.081 26.705 27.740 0.076 0.000 1.959 104 C HN 0.562 nan 8.230 nan 0.000 0.500 105 L N 0.087 121.321 121.223 0.018 0.000 2.046 105 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 105 L C 2.574 179.466 176.870 0.037 0.000 1.077 105 L CA 1.342 56.220 54.840 0.063 0.000 0.747 105 L CB -0.496 41.644 42.059 0.134 0.000 0.896 105 L HN 0.384 nan 8.230 nan 0.000 0.432 106 L N -1.039 120.196 121.223 0.020 0.000 2.046 106 L HA -0.211 4.129 4.340 -0.001 0.000 0.208 106 L C 2.481 179.222 176.870 -0.215 0.000 1.077 106 L CA 0.922 55.764 54.840 0.003 0.000 0.747 106 L CB -0.340 41.771 42.059 0.087 0.000 0.896 106 L HN 0.085 nan 8.230 nan 0.000 0.432 107 V N -0.677 119.066 119.914 -0.285 0.000 2.407 107 V HA -0.279 3.840 4.120 -0.001 0.000 0.248 107 V C 2.512 178.420 176.094 -0.309 0.000 1.055 107 V CA 2.261 64.358 62.300 -0.339 0.000 1.049 107 V CB -0.752 30.871 31.823 -0.332 0.000 0.662 107 V HN 0.494 nan 8.190 nan 0.000 0.455 108 T N 0.660 115.088 114.554 -0.210 0.000 2.708 108 T HA -0.134 4.215 4.350 -0.001 0.000 0.266 108 T C 1.878 176.441 174.700 -0.228 0.000 1.037 108 T CA 1.597 63.594 62.100 -0.171 0.000 1.146 108 T CB -0.303 68.520 68.868 -0.074 0.000 0.865 108 T HN 0.321 nan 8.240 nan 0.000 0.435 109 L N 0.805 121.906 121.223 -0.203 0.000 2.056 109 L HA -0.047 4.293 4.340 -0.001 0.000 0.207 109 L C 3.114 179.727 176.870 -0.428 0.000 1.078 109 L CA 1.121 55.841 54.840 -0.200 0.000 0.749 109 L CB -0.800 41.271 42.059 0.020 0.000 0.901 109 L HN 0.237 nan 8.230 nan 0.000 0.433 110 A N 0.403 122.725 122.820 -0.829 0.000 1.908 110 A HA -0.207 4.112 4.320 -0.001 0.000 0.218 110 A C 2.497 179.748 177.584 -0.555 0.000 1.181 110 A CA 1.891 53.246 52.037 -1.138 0.000 0.627 110 A CB -0.708 17.515 19.000 -1.296 0.000 0.818 110 A HN 0.409 nan 8.150 nan 0.000 0.445 111 A N -2.267 120.268 122.820 -0.474 0.000 2.121 111 A HA -0.101 4.218 4.320 -0.001 0.000 0.218 111 A C 1.870 179.140 177.584 -0.524 0.000 1.154 111 A CA 1.426 53.188 52.037 -0.458 0.000 0.679 111 A CB -0.561 18.142 19.000 -0.494 0.000 0.795 111 A HN 0.675 nan 8.150 nan 0.000 0.458 112 H N -1.767 117.088 119.070 -0.359 0.000 2.874 112 H HA 0.327 4.883 4.556 -0.001 0.000 0.264 112 H C -0.297 174.921 175.328 -0.183 0.000 1.007 112 H CA 0.228 56.077 56.048 -0.333 0.000 1.207 112 H CB 0.491 29.853 29.762 -0.666 0.000 1.487 112 H HN 0.330 nan 8.280 nan 0.000 0.505 113 L N 2.724 123.915 121.223 -0.053 0.000 2.679 113 L HA 0.235 4.574 4.340 -0.001 0.000 0.238 113 L C -1.737 175.157 176.870 0.039 0.000 1.330 113 L CA -1.409 53.448 54.840 0.028 0.000 0.935 113 L CB 1.424 43.540 42.059 0.095 0.000 1.243 113 L HN -0.098 nan 8.230 nan 0.000 0.484 114 P HA -0.190 nan 4.420 nan 0.000 0.215 114 P C 1.493 178.833 177.300 0.067 0.000 1.157 114 P CA 1.440 64.554 63.100 0.023 0.000 0.868 114 P CB 0.472 32.169 31.700 -0.005 0.000 0.788 115 A N -0.173 122.681 122.820 0.057 0.000 1.968 115 A HA -0.139 4.181 4.320 -0.001 0.000 0.217 115 A C 2.030 179.660 177.584 0.078 0.000 1.169 115 A CA 1.505 53.576 52.037 0.058 0.000 0.638 115 A CB -0.933 18.092 19.000 0.042 0.000 0.812 115 A HN 0.119 nan 8.150 nan 0.000 0.446 116 E N -1.482 118.780 120.200 0.103 0.000 2.318 116 E HA 0.119 4.468 4.350 -0.001 0.000 0.193 116 E C 0.220 176.910 176.600 0.150 0.000 0.998 116 E CA 0.020 56.486 56.400 0.112 0.000 0.859 116 E CB -0.100 29.671 29.700 0.118 0.000 0.812 116 E HN 0.513 nan 8.360 nan 0.000 0.492 117 F N 2.751 122.715 119.950 0.025 0.000 2.659 117 F HA 0.101 4.627 4.527 -0.001 0.000 0.360 117 F C 0.439 176.269 175.800 0.050 0.000 1.218 117 F CA -0.413 57.604 58.000 0.028 0.000 1.317 117 F CB -0.590 38.403 39.000 -0.012 0.000 1.697 117 F HN -0.182 nan 8.300 nan 0.000 0.637 118 T N 0.695 115.211 114.554 -0.064 0.000 2.788 118 T HA 0.267 4.616 4.350 -0.001 0.000 0.287 118 T C -1.517 173.103 174.700 -0.133 0.000 1.007 118 T CA -1.568 60.501 62.100 -0.052 0.000 1.005 118 T CB 1.178 70.033 68.868 -0.022 0.000 1.012 118 T HN 0.094 nan 8.240 nan 0.000 0.530 119 P HA -0.060 nan 4.420 nan 0.000 0.216 119 P C 1.617 178.853 177.300 -0.106 0.000 1.153 119 P CA 1.694 64.749 63.100 -0.075 0.000 0.858 119 P CB -0.347 31.327 31.700 -0.043 0.000 0.789 120 A N -0.916 121.857 122.820 -0.078 0.000 1.929 120 A HA -0.102 4.217 4.320 -0.001 0.000 0.216 120 A C 2.333 179.876 177.584 -0.069 0.000 1.176 120 A CA 1.429 53.428 52.037 -0.064 0.000 0.628 120 A CB -1.554 17.422 19.000 -0.040 0.000 0.816 120 A HN 0.022 nan 8.150 nan 0.000 0.444 121 V N -0.397 119.462 119.914 -0.093 0.000 2.343 121 V HA -0.303 3.816 4.120 -0.001 0.000 0.247 121 V C 2.396 178.404 176.094 -0.144 0.000 1.051 121 V CA 2.278 64.521 62.300 -0.095 0.000 1.036 121 V CB -1.058 30.712 31.823 -0.087 0.000 0.654 121 V HN 0.854 nan 8.190 nan 0.000 0.451 122 H N 0.248 119.012 119.070 -0.511 0.000 2.289 122 H HA -0.248 4.308 4.556 -0.001 0.000 0.296 122 H C 2.265 177.489 175.328 -0.172 0.000 1.091 122 H CA 1.671 57.372 56.048 -0.578 0.000 1.274 122 H CB 0.040 29.360 29.762 -0.737 0.000 1.364 122 H HN 0.419 nan 8.280 nan 0.000 0.490 123 A N 0.091 122.879 122.820 -0.053 0.000 1.883 123 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 123 A C 2.623 180.226 177.584 0.032 0.000 1.186 123 A CA 1.977 53.987 52.037 -0.044 0.000 0.624 123 A CB -0.875 18.084 19.000 -0.069 0.000 0.822 123 A HN 0.512 nan 8.150 nan 0.000 0.444 124 S N -0.382 115.334 115.700 0.026 0.000 2.383 124 S HA -0.048 4.422 4.470 -0.001 0.000 0.227 124 S C 1.812 176.481 174.600 0.114 0.000 1.026 124 S CA 1.347 59.578 58.200 0.051 0.000 0.981 124 S CB -0.398 62.813 63.200 0.019 0.000 0.818 124 S HN 0.492 nan 8.310 nan 0.000 0.472 125 L N 0.931 122.235 121.223 0.135 0.000 2.093 125 L HA -0.120 4.219 4.340 -0.001 0.000 0.208 125 L C 2.301 179.327 176.870 0.259 0.000 1.085 125 L CA 1.263 56.239 54.840 0.227 0.000 0.755 125 L CB -0.469 41.742 42.059 0.252 0.000 0.904 125 L HN 0.253 nan 8.230 nan 0.000 0.435 126 D N 0.115 120.647 120.400 0.221 0.000 2.117 126 D HA -0.188 4.451 4.640 -0.001 0.000 0.197 126 D C 2.174 178.548 176.300 0.123 0.000 0.987 126 D CA 1.267 55.381 54.000 0.189 0.000 0.829 126 D CB 0.200 41.117 40.800 0.195 0.000 0.961 126 D HN 0.096 nan 8.370 nan 0.000 0.460 127 K N -0.744 119.724 120.400 0.113 0.000 2.057 127 K HA -0.134 4.186 4.320 -0.001 0.000 0.207 127 K C 2.044 178.696 176.600 0.086 0.000 1.049 127 K CA 0.918 57.252 56.287 0.078 0.000 0.931 127 K CB -0.336 32.209 32.500 0.074 0.000 0.714 127 K HN 0.210 nan 8.250 nan 0.000 0.440 128 F N 1.950 121.896 119.950 -0.006 0.000 2.102 128 F HA -0.160 4.367 4.527 -0.001 0.000 0.298 128 F C 1.727 177.500 175.800 -0.044 0.000 1.105 128 F CA 1.349 59.329 58.000 -0.034 0.000 1.239 128 F CB -0.301 38.675 39.000 -0.040 0.000 0.991 128 F HN -0.121 nan 8.300 nan 0.000 0.474 129 L N -0.043 121.092 121.223 -0.147 0.000 2.093 129 L HA -0.136 4.203 4.340 -0.001 0.000 0.208 129 L C 2.804 179.544 176.870 -0.216 0.000 1.085 129 L CA 1.012 55.697 54.840 -0.258 0.000 0.755 129 L CB -1.190 40.857 42.059 -0.019 0.000 0.904 129 L HN 0.266 nan 8.230 nan 0.000 0.435 130 A N -0.480 122.268 122.820 -0.121 0.000 1.902 130 A HA -0.195 4.125 4.320 -0.001 0.000 0.217 130 A C 2.512 179.987 177.584 -0.181 0.000 1.181 130 A CA 2.136 54.101 52.037 -0.121 0.000 0.623 130 A CB -0.564 18.395 19.000 -0.068 0.000 0.818 130 A HN 0.381 nan 8.150 nan 0.000 0.443 131 S N -0.450 115.133 115.700 -0.196 0.000 2.368 131 S HA -0.111 4.359 4.470 -0.001 0.000 0.224 131 S C 1.884 176.316 174.600 -0.281 0.000 1.029 131 S CA 1.313 59.392 58.200 -0.202 0.000 0.988 131 S CB -0.465 62.650 63.200 -0.141 0.000 0.838 131 S HN 0.341 nan 8.310 nan 0.000 0.462 132 V N 1.821 121.485 119.914 -0.417 0.000 2.287 132 V HA -0.182 3.938 4.120 -0.001 0.000 0.248 132 V C 2.455 178.340 176.094 -0.349 0.000 1.053 132 V CA 1.946 63.996 62.300 -0.416 0.000 1.027 132 V CB -0.945 30.543 31.823 -0.559 0.000 0.646 132 V HN 0.430 nan 8.190 nan 0.000 0.447 133 S N -0.484 115.018 115.700 -0.330 0.000 2.368 133 S HA -0.216 4.254 4.470 -0.001 0.000 0.225 133 S C 2.085 176.379 174.600 -0.511 0.000 1.030 133 S CA 1.978 59.926 58.200 -0.420 0.000 0.999 133 S CB -0.443 62.610 63.200 -0.245 0.000 0.844 133 S HN 0.686 nan 8.310 nan 0.000 0.459 134 T N 1.965 116.308 114.554 -0.351 0.000 2.746 134 T HA -0.062 4.287 4.350 -0.001 0.000 0.267 134 T C 1.908 176.432 174.700 -0.293 0.000 1.039 134 T CA 1.242 63.159 62.100 -0.305 0.000 1.142 134 T CB -0.369 68.368 68.868 -0.218 0.000 0.866 134 T HN 0.186 nan 8.240 nan 0.000 0.444 135 V N 1.312 121.067 119.914 -0.265 0.000 2.427 135 V HA -0.049 4.071 4.120 -0.001 0.000 0.248 135 V C 2.389 178.343 176.094 -0.234 0.000 1.051 135 V CA 1.307 63.482 62.300 -0.208 0.000 1.048 135 V CB -0.554 31.168 31.823 -0.169 0.000 0.666 135 V HN 0.448 nan 8.190 nan 0.000 0.456 136 L N 0.568 121.583 121.223 -0.346 0.000 2.291 136 L HA -0.083 4.256 4.340 -0.001 0.000 0.214 136 L C 2.233 178.876 176.870 -0.379 0.000 1.120 136 L CA 1.743 56.359 54.840 -0.374 0.000 0.799 136 L CB -0.574 41.157 42.059 -0.547 0.000 0.925 136 L HN 0.576 nan 8.230 nan 0.000 0.446 137 T N -5.530 108.708 114.554 -0.526 0.000 3.054 137 T HA 0.031 4.380 4.350 -0.001 0.000 0.255 137 T C 1.697 176.258 174.700 -0.231 0.000 1.035 137 T CA 0.391 62.144 62.100 -0.580 0.000 0.941 137 T CB 0.131 68.443 68.868 -0.926 0.000 1.026 137 T HN 0.280 nan 8.240 nan 0.000 0.533 138 S N 1.749 117.359 115.700 -0.149 0.000 2.481 138 S HA 0.060 4.530 4.470 -0.001 0.000 0.231 138 S C 1.531 176.131 174.600 -0.001 0.000 0.996 138 S CA 0.179 58.328 58.200 -0.086 0.000 0.942 138 S CB -0.408 62.736 63.200 -0.092 0.000 0.768 138 S HN 0.548 nan 8.310 nan 0.000 0.520 139 K N -0.519 119.913 120.400 0.053 0.000 2.399 139 K HA 0.263 4.583 4.320 -0.001 0.000 0.204 139 K C 0.410 177.063 176.600 0.087 0.000 1.023 139 K CA -0.230 56.086 56.287 0.049 0.000 1.127 139 K CB 0.018 32.506 32.500 -0.019 0.000 0.856 139 K HN 0.245 nan 8.250 nan 0.000 0.514 140 Y N 1.232 121.481 120.300 -0.086 0.000 2.224 140 Y HA -0.141 4.409 4.550 -0.000 0.000 0.289 140 Y C 1.874 177.775 175.900 0.003 0.000 1.146 140 Y CA 1.374 59.445 58.100 -0.049 0.000 1.182 140 Y CB 0.177 38.612 38.460 -0.042 0.000 0.983 140 Y HN -0.007 nan 8.280 nan 0.000 0.524 141 R N -1.963 118.632 120.500 0.159 0.000 2.568 141 R HA 0.313 4.652 4.340 -0.001 0.000 0.254 141 R C 0.962 177.302 176.300 0.067 0.000 0.925 141 R CA 0.495 56.652 56.100 0.095 0.000 1.025 141 R CB 0.801 31.145 30.300 0.074 0.000 1.428 141 R HN 0.303 nan 8.270 nan 0.000 0.573 142 G N 1.558 110.394 108.800 0.060 0.000 2.750 142 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.228 142 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.228 142 G C 0.037 174.950 174.900 0.022 0.000 1.367 142 G CA -0.374 44.750 45.100 0.039 0.000 0.871 142 G HN 0.017 nan 8.290 nan 0.000 0.560 143 V N 0.446 120.370 119.914 0.016 0.000 3.432 143 V HA 0.296 4.415 4.120 -0.001 0.000 0.304 143 V C 1.610 177.719 176.094 0.024 0.000 1.107 143 V CA 0.032 62.340 62.300 0.012 0.000 1.153 143 V CB 0.742 32.570 31.823 0.009 0.000 1.072 143 V HN 0.689 nan 8.190 nan 0.000 0.485 144 L N 2.933 124.175 121.223 0.031 0.000 2.456 144 L HA 0.181 4.520 4.340 -0.001 0.000 0.277 144 L C 0.929 177.815 176.870 0.027 0.000 1.124 144 L CA 0.255 55.121 54.840 0.042 0.000 0.880 144 L CB 0.392 42.492 42.059 0.067 0.000 1.192 144 L HN 0.930 nan 8.230 nan 0.000 0.463 145 S N 3.734 119.447 115.700 0.022 0.000 2.608 145 S HA 0.287 4.756 4.470 -0.001 0.000 0.261 145 S C -1.723 172.881 174.600 0.008 0.000 1.314 145 S CA -1.131 57.077 58.200 0.013 0.000 0.992 145 S CB 0.910 64.117 63.200 0.011 0.000 0.935 145 S HN 0.392 nan 8.310 nan 0.000 0.564 146 P HA 0.034 nan 4.420 nan 0.000 0.218 146 P C 1.441 178.738 177.300 -0.005 0.000 1.149 146 P CA 1.626 64.725 63.100 -0.002 0.000 0.817 146 P CB -0.278 31.421 31.700 -0.003 0.000 0.785 147 A N -0.017 122.802 122.820 -0.002 0.000 1.930 147 A HA -0.196 4.124 4.320 -0.001 0.000 0.217 147 A C 2.011 179.592 177.584 -0.004 0.000 1.175 147 A CA 1.794 53.829 52.037 -0.004 0.000 0.627 147 A CB -1.276 17.722 19.000 -0.003 0.000 0.815 147 A HN 0.081 nan 8.150 nan 0.000 0.443 148 D N -0.009 120.391 120.400 0.001 0.000 2.097 148 D HA -0.138 4.501 4.640 -0.001 0.000 0.195 148 D C 1.890 178.179 176.300 -0.018 0.000 0.989 148 D CA 1.449 55.452 54.000 0.005 0.000 0.827 148 D CB -0.279 40.536 40.800 0.026 0.000 0.966 148 D HN 0.471 nan 8.370 nan 0.000 0.456 149 K N 0.118 120.506 120.400 -0.021 0.000 2.103 149 K HA -0.086 4.233 4.320 -0.001 0.000 0.207 149 K C 2.212 178.777 176.600 -0.058 0.000 1.048 149 K CA 1.224 57.481 56.287 -0.050 0.000 0.930 149 K CB -0.136 32.345 32.500 -0.031 0.000 0.716 149 K HN 0.055 nan 8.250 nan 0.000 0.444 150 T N 1.353 115.888 114.554 -0.032 0.000 2.708 150 T HA -0.110 4.239 4.350 -0.001 0.000 0.266 150 T C 1.566 176.255 174.700 -0.018 0.000 1.037 150 T CA 1.385 63.472 62.100 -0.022 0.000 1.146 150 T CB -0.268 68.593 68.868 -0.012 0.000 0.865 150 T HN 0.199 nan 8.240 nan 0.000 0.435 151 N N 0.887 119.578 118.700 -0.015 0.000 2.120 151 N HA -0.065 4.675 4.740 -0.001 0.000 0.188 151 N C 1.978 177.485 175.510 -0.006 0.000 1.024 151 N CA 0.762 53.811 53.050 -0.003 0.000 0.852 151 N CB -0.772 37.716 38.487 0.001 0.000 1.003 151 N HN 0.206 nan 8.380 nan 0.000 0.424 152 V N 1.662 121.539 119.914 -0.062 0.000 2.295 152 V HA -0.189 3.930 4.120 -0.001 0.000 0.246 152 V C 2.167 178.211 176.094 -0.083 0.000 1.049 152 V CA 1.489 63.705 62.300 -0.140 0.000 1.024 152 V CB -0.358 31.214 31.823 -0.418 0.000 0.648 152 V HN 0.312 nan 8.190 nan 0.000 0.447 153 K N 0.230 120.581 120.400 -0.082 0.000 2.097 153 K HA -0.115 4.205 4.320 -0.001 0.000 0.206 153 K C 2.308 178.940 176.600 0.052 0.000 1.049 153 K CA 1.402 57.681 56.287 -0.014 0.000 0.933 153 K CB -0.395 32.086 32.500 -0.033 0.000 0.717 153 K HN 0.479 nan 8.250 nan 0.000 0.442 154 A N 1.728 124.570 122.820 0.037 0.000 1.858 154 A HA -0.126 4.193 4.320 -0.001 0.000 0.216 154 A C 2.423 180.057 177.584 0.084 0.000 1.190 154 A CA 1.909 53.976 52.037 0.050 0.000 0.617 154 A CB -0.755 18.266 19.000 0.036 0.000 0.827 154 A HN 0.324 nan 8.150 nan 0.000 0.443 155 A N -1.780 121.107 122.820 0.111 0.000 1.902 155 A HA -0.187 4.133 4.320 -0.001 0.000 0.217 155 A C 2.154 179.849 177.584 0.185 0.000 1.181 155 A CA 1.340 53.469 52.037 0.154 0.000 0.623 155 A CB -0.854 18.265 19.000 0.198 0.000 0.818 155 A HN 0.825 nan 8.150 nan 0.000 0.443 156 W N 0.636 121.939 121.300 0.005 0.000 2.418 156 W HA -0.097 4.562 4.660 -0.001 0.000 0.292 156 W C 2.148 178.672 176.519 0.009 0.000 1.213 156 W CA 1.231 58.583 57.345 0.011 0.000 1.283 156 W CB -0.347 29.090 29.460 -0.038 0.000 1.119 156 W HN 0.420 nan 8.180 nan 0.000 0.542 157 G N 0.982 109.863 108.800 0.135 0.000 2.469 157 G HA2 -0.379 3.581 3.960 -0.001 0.000 0.219 157 G HA3 -0.379 3.581 3.960 -0.001 0.000 0.219 157 G C 1.420 176.306 174.900 -0.023 0.000 1.150 157 G CA 1.511 46.636 45.100 0.042 0.000 0.763 157 G HN 0.177 nan 8.290 nan 0.000 0.561 158 K N 0.068 120.467 120.400 -0.002 0.000 2.211 158 K HA 0.073 4.393 4.320 -0.001 0.000 0.203 158 K C 2.446 179.025 176.600 -0.036 0.000 1.050 158 K CA 0.740 57.028 56.287 0.001 0.000 0.945 158 K CB -0.325 32.200 32.500 0.042 0.000 0.732 158 K HN 0.190 nan 8.250 nan 0.000 0.451 159 V N -0.074 119.750 119.914 -0.149 0.000 2.270 159 V HA -0.076 4.043 4.120 -0.001 0.000 0.245 159 V C 1.725 177.612 176.094 -0.344 0.000 1.043 159 V CA 1.624 63.747 62.300 -0.295 0.000 1.014 159 V CB -1.229 30.158 31.823 -0.727 0.000 0.645 159 V HN 0.717 nan 8.190 nan 0.000 0.447 160 G N 0.156 108.746 108.800 -0.351 0.000 2.622 160 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.307 160 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.307 160 G C 1.083 175.789 174.900 -0.324 0.000 1.226 160 G CA 0.656 45.600 45.100 -0.260 0.000 0.997 160 G HN 1.203 nan 8.290 nan 0.000 0.551 161 A N -0.949 121.650 122.820 -0.369 0.000 2.209 161 A HA 0.182 4.501 4.320 -0.001 0.000 0.212 161 A C 1.688 178.959 177.584 -0.522 0.000 1.158 161 A CA 1.872 53.668 52.037 -0.401 0.000 0.742 161 A CB -0.463 18.301 19.000 -0.392 0.000 0.790 161 A HN 0.711 nan 8.150 nan 0.000 0.472 162 H N -0.794 117.993 119.070 -0.472 0.000 2.539 162 H HA 0.278 4.833 4.556 -0.001 0.000 0.267 162 H C 2.222 177.017 175.328 -0.888 0.000 0.982 162 H CA 0.564 56.175 56.048 -0.728 0.000 1.146 162 H CB -0.187 28.916 29.762 -1.097 0.000 1.382 162 H HN 0.547 nan 8.280 nan 0.000 0.577 163 A N 1.119 123.612 122.820 -0.545 0.000 1.903 163 A HA -0.191 4.129 4.320 -0.001 0.000 0.219 163 A C 2.777 180.250 177.584 -0.185 0.000 1.191 163 A CA 1.854 53.645 52.037 -0.410 0.000 0.638 163 A CB -1.164 17.681 19.000 -0.258 0.000 0.823 163 A HN 0.467 nan 8.150 nan 0.000 0.451 164 G N -0.965 107.753 108.800 -0.136 0.000 2.459 164 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.217 164 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.217 164 G C 1.455 176.338 174.900 -0.027 0.000 1.183 164 G CA 1.134 46.205 45.100 -0.049 0.000 0.776 164 G HN 0.652 nan 8.290 nan 0.000 0.552 165 E N -0.741 119.418 120.200 -0.069 0.000 2.070 165 E HA -0.204 4.145 4.350 -0.001 0.000 0.197 165 E C 2.261 178.942 176.600 0.135 0.000 1.004 165 E CA 1.242 57.647 56.400 0.007 0.000 0.805 165 E CB -0.166 29.515 29.700 -0.031 0.000 0.744 165 E HN 0.524 nan 8.360 nan 0.000 0.451 166 Y N -0.519 119.709 120.300 -0.119 0.000 2.314 166 Y HA 0.031 4.581 4.550 -0.001 0.000 0.293 166 Y C 2.391 178.271 175.900 -0.034 0.000 1.129 166 Y CA 0.974 58.994 58.100 -0.133 0.000 1.201 166 Y CB -1.168 37.164 38.460 -0.213 0.000 0.999 166 Y HN 0.135 nan 8.280 nan 0.000 0.541 167 G N -0.262 108.631 108.800 0.155 0.000 2.422 167 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.218 167 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.218 167 G C 1.951 176.896 174.900 0.075 0.000 1.146 167 G CA 1.116 46.284 45.100 0.113 0.000 0.769 167 G HN 0.437 nan 8.290 nan 0.000 0.547 168 A N 0.615 123.483 122.820 0.080 0.000 1.898 168 A HA 0.026 4.345 4.320 -0.001 0.000 0.216 168 A C 2.129 179.759 177.584 0.077 0.000 1.181 168 A CA 1.927 54.012 52.037 0.080 0.000 0.620 168 A CB -0.427 18.620 19.000 0.078 0.000 0.819 168 A HN 0.472 nan 8.150 nan 0.000 0.442 169 E N -0.019 120.236 120.200 0.091 0.000 2.077 169 E HA -0.144 4.206 4.350 -0.001 0.000 0.193 169 E C 2.101 178.717 176.600 0.028 0.000 0.989 169 E CA 1.095 57.544 56.400 0.081 0.000 0.800 169 E CB -0.254 29.507 29.700 0.102 0.000 0.746 169 E HN 0.536 nan 8.360 nan 0.000 0.452 170 A N 0.953 123.783 122.820 0.017 0.000 1.902 170 A HA -0.147 4.173 4.320 -0.001 0.000 0.217 170 A C 2.196 179.722 177.584 -0.095 0.000 1.181 170 A CA 1.136 53.159 52.037 -0.023 0.000 0.623 170 A CB -0.650 18.358 19.000 0.013 0.000 0.818 170 A HN 0.305 nan 8.150 nan 0.000 0.443 171 L N -0.831 120.313 121.223 -0.132 0.000 2.012 171 L HA -0.235 4.105 4.340 -0.001 0.000 0.210 171 L C 2.695 179.298 176.870 -0.445 0.000 1.073 171 L CA 1.989 56.595 54.840 -0.391 0.000 0.748 171 L CB -0.560 41.347 42.059 -0.253 0.000 0.891 171 L HN 0.607 nan 8.230 nan 0.000 0.431 172 E N 0.369 120.526 120.200 -0.072 0.000 2.085 172 E HA -0.248 4.101 4.350 -0.001 0.000 0.194 172 E C 2.352 178.972 176.600 0.033 0.000 0.994 172 E CA 1.195 57.652 56.400 0.095 0.000 0.801 172 E CB 0.091 29.884 29.700 0.155 0.000 0.743 172 E HN 0.358 nan 8.360 nan 0.000 0.453 173 R N -0.074 120.411 120.500 -0.025 0.000 2.081 173 R HA -0.120 4.220 4.340 -0.001 0.000 0.235 173 R C 2.548 178.830 176.300 -0.030 0.000 1.131 173 R CA 1.687 57.766 56.100 -0.035 0.000 0.960 173 R CB -0.322 29.948 30.300 -0.050 0.000 0.856 173 R HN 0.340 nan 8.270 nan 0.000 0.436 174 M N 0.032 119.596 119.600 -0.060 0.000 2.067 174 M HA -0.165 4.314 4.480 -0.001 0.000 0.260 174 M C 1.426 177.775 176.300 0.082 0.000 1.069 174 M CA 1.790 57.111 55.300 0.034 0.000 1.117 174 M CB -0.044 32.474 32.600 -0.138 0.000 1.334 174 M HN 0.014 nan 8.290 nan 0.000 0.407 175 F N 0.739 120.740 119.950 0.086 0.000 2.161 175 F HA -0.182 4.345 4.527 -0.001 0.000 0.300 175 F C 2.087 177.908 175.800 0.035 0.000 1.089 175 F CA 1.236 59.275 58.000 0.066 0.000 1.282 175 F CB -1.118 37.896 39.000 0.022 0.000 1.010 175 F HN 0.173 nan 8.300 nan 0.000 0.485 176 L N -1.552 119.771 121.223 0.167 0.000 2.095 176 L HA -0.128 4.212 4.340 -0.001 0.000 0.204 176 L C 2.373 179.209 176.870 -0.056 0.000 1.080 176 L CA 1.134 56.006 54.840 0.052 0.000 0.759 176 L CB -0.773 41.294 42.059 0.014 0.000 0.914 176 L HN -0.014 nan 8.230 nan 0.000 0.439 177 S N -0.797 114.789 115.700 -0.189 0.000 2.414 177 S HA 0.057 4.527 4.470 -0.001 0.000 0.227 177 S C 0.255 174.411 174.600 -0.739 0.000 1.022 177 S CA 0.751 58.624 58.200 -0.544 0.000 0.958 177 S CB 0.073 62.771 63.200 -0.838 0.000 0.797 177 S HN 0.178 nan 8.310 nan 0.000 0.493 178 F N 0.589 120.597 119.950 0.096 0.000 2.660 178 F HA 0.405 4.932 4.527 -0.001 0.000 0.352 178 F C -2.411 173.472 175.800 0.138 0.000 1.257 178 F CA -2.495 55.566 58.000 0.102 0.000 1.200 178 F CB 1.030 40.087 39.000 0.094 0.000 1.473 178 F HN -0.073 nan 8.300 nan 0.000 0.561 179 P HA -0.147 nan 4.420 nan 0.000 0.221 179 P C 1.757 179.178 177.300 0.202 0.000 1.145 179 P CA 1.514 64.728 63.100 0.191 0.000 0.795 179 P CB -0.083 31.684 31.700 0.113 0.000 0.775 180 T N -3.937 110.743 114.554 0.209 0.000 2.929 180 T HA -0.141 4.208 4.350 -0.001 0.000 0.271 180 T C 1.603 176.443 174.700 0.233 0.000 1.085 180 T CA 1.785 63.989 62.100 0.172 0.000 1.125 180 T CB -1.700 67.259 68.868 0.152 0.000 0.874 180 T HN 0.227 nan 8.240 nan 0.000 0.494 181 T N -0.180 114.579 114.554 0.341 0.000 3.035 181 T HA 0.110 4.460 4.350 -0.001 0.000 0.268 181 T C 1.732 176.776 174.700 0.573 0.000 1.109 181 T CA 0.393 62.780 62.100 0.479 0.000 1.119 181 T CB -0.385 68.754 68.868 0.452 0.000 0.900 181 T HN 0.417 nan 8.240 nan 0.000 0.503 182 K N 1.433 122.064 120.400 0.386 0.000 2.362 182 K HA -0.044 4.275 4.320 -0.001 0.000 0.200 182 K C 2.498 179.179 176.600 0.135 0.000 1.046 182 K CA 1.438 57.851 56.287 0.210 0.000 0.952 182 K CB -0.389 32.133 32.500 0.036 0.000 0.753 182 K HN 0.673 nan 8.250 nan 0.000 0.466 183 T N -1.872 112.709 114.554 0.044 0.000 3.007 183 T HA -0.144 4.205 4.350 -0.001 0.000 0.270 183 T C 1.438 175.950 174.700 -0.313 0.000 1.107 183 T CA 0.866 62.864 62.100 -0.170 0.000 1.118 183 T CB -0.287 68.393 68.868 -0.312 0.000 0.889 183 T HN 0.182 nan 8.240 nan 0.000 0.506 184 Y N -0.012 120.266 120.300 -0.038 0.000 2.511 184 Y HA 0.421 4.970 4.550 -0.001 0.000 0.279 184 Y C 0.447 175.998 175.900 -0.582 0.000 1.157 184 Y CA -0.852 57.061 58.100 -0.311 0.000 1.300 184 Y CB 0.072 38.269 38.460 -0.437 0.000 1.052 184 Y HN 0.249 nan 8.280 nan 0.000 0.529 185 F N 0.497 120.427 119.950 -0.033 0.000 2.679 185 F HA 0.344 4.870 4.527 -0.001 0.000 0.354 185 F C -1.785 173.949 175.800 -0.110 0.000 1.423 185 F CA -2.080 55.764 58.000 -0.261 0.000 1.141 185 F CB 0.596 39.237 39.000 -0.599 0.000 1.168 185 F HN -0.110 nan 8.300 nan 0.000 0.530 186 P HA -0.165 nan 4.420 nan 0.000 0.226 186 P C 1.028 178.459 177.300 0.218 0.000 1.153 186 P CA 1.438 64.622 63.100 0.141 0.000 0.777 186 P CB -0.118 31.631 31.700 0.083 0.000 0.794 187 H N -2.988 116.163 119.070 0.135 0.000 2.539 187 H HA 0.224 4.780 4.556 -0.001 0.000 0.269 187 H C -0.013 175.534 175.328 0.364 0.000 0.980 187 H CA -0.686 55.484 56.048 0.203 0.000 1.152 187 H CB -0.764 29.110 29.762 0.187 0.000 1.407 187 H HN -0.008 nan 8.280 nan 0.000 0.564 188 F N 1.983 121.783 119.950 -0.250 0.000 2.397 188 F HA 0.236 4.762 4.527 -0.001 0.000 0.331 188 F C 0.621 176.342 175.800 -0.131 0.000 1.090 188 F CA -1.699 56.171 58.000 -0.216 0.000 1.065 188 F CB 1.259 40.108 39.000 -0.252 0.000 1.184 188 F HN -0.023 nan 8.300 nan 0.000 0.499 189 D N 3.114 123.504 120.400 -0.018 0.000 2.325 189 D HA 0.154 4.793 4.640 -0.001 0.000 0.251 189 D C 0.359 176.640 176.300 -0.031 0.000 1.196 189 D CA 0.235 54.216 54.000 -0.032 0.000 0.866 189 D CB 0.642 41.406 40.800 -0.059 0.000 1.101 189 D HN 0.507 nan 8.370 nan 0.000 0.476 190 L N 2.774 123.966 121.223 -0.051 0.000 2.667 190 L HA 0.070 4.409 4.340 -0.001 0.000 0.232 190 L C 1.127 177.986 176.870 -0.018 0.000 1.138 190 L CA -0.262 54.516 54.840 -0.103 0.000 0.921 190 L CB -0.085 41.796 42.059 -0.297 0.000 1.180 190 L HN 0.292 nan 8.230 nan 0.000 0.487 191 S N -1.809 113.892 115.700 0.001 0.000 2.589 191 S HA 0.025 4.494 4.470 -0.001 0.000 0.265 191 S C 0.100 174.747 174.600 0.078 0.000 1.342 191 S CA -0.481 57.745 58.200 0.043 0.000 1.005 191 S CB 0.551 63.769 63.200 0.029 0.000 0.909 191 S HN 0.306 nan 8.310 nan 0.000 0.555 192 H N 0.563 119.647 119.070 0.023 0.000 3.034 192 H HA 0.379 4.935 4.556 -0.001 0.000 0.324 192 H C 1.548 176.891 175.328 0.024 0.000 1.015 192 H CA 1.506 57.573 56.048 0.032 0.000 1.429 192 H CB -0.245 29.532 29.762 0.024 0.000 1.429 192 H HN 1.182 nan 8.280 nan 0.000 0.585 193 G N 2.925 111.410 108.800 -0.525 0.000 2.217 193 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.246 193 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.246 193 G C 0.526 175.327 174.900 -0.166 0.000 0.990 193 G CA 0.348 45.207 45.100 -0.402 0.000 0.627 193 G HN 0.968 nan 8.290 nan 0.000 0.522 194 S N 0.776 116.416 115.700 -0.100 0.000 2.563 194 S HA 0.467 4.936 4.470 -0.001 0.000 0.294 194 S C 1.868 176.426 174.600 -0.071 0.000 1.279 194 S CA 0.777 58.933 58.200 -0.072 0.000 1.069 194 S CB 0.954 64.123 63.200 -0.053 0.000 0.828 194 S HN 1.734 nan 8.310 nan 0.000 0.497 195 A N 4.519 127.289 122.820 -0.083 0.000 2.067 195 A HA -0.073 4.247 4.320 -0.001 0.000 0.219 195 A C 2.127 179.650 177.584 -0.102 0.000 1.158 195 A CA 1.369 53.362 52.037 -0.075 0.000 0.661 195 A CB -0.438 18.521 19.000 -0.070 0.000 0.801 195 A HN 0.957 nan 8.150 nan 0.000 0.452 196 Q N -0.646 119.039 119.800 -0.192 0.000 2.123 196 Q HA -0.064 4.276 4.340 -0.001 0.000 0.199 196 Q C 2.036 177.945 176.000 -0.152 0.000 0.966 196 Q CA 1.409 56.982 55.803 -0.382 0.000 0.845 196 Q CB -0.211 28.002 28.738 -0.874 0.000 0.907 196 Q HN 0.509 nan 8.270 nan 0.000 0.439 197 V N 1.387 121.303 119.914 0.003 0.000 2.358 197 V HA -0.239 3.880 4.120 -0.001 0.000 0.246 197 V C 2.009 178.201 176.094 0.163 0.000 1.047 197 V CA 1.678 64.096 62.300 0.198 0.000 1.035 197 V CB -0.412 31.523 31.823 0.186 0.000 0.658 197 V HN 0.277 nan 8.190 nan 0.000 0.452 198 K N 0.427 120.870 120.400 0.072 0.000 2.057 198 K HA -0.087 4.232 4.320 -0.001 0.000 0.206 198 K C 2.284 178.928 176.600 0.073 0.000 1.050 198 K CA 1.464 57.785 56.287 0.057 0.000 0.935 198 K CB -0.630 31.878 32.500 0.013 0.000 0.715 198 K HN 0.544 nan 8.250 nan 0.000 0.439 199 G N 0.445 109.288 108.800 0.072 0.000 2.422 199 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.218 199 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.218 199 G C 1.326 176.331 174.900 0.175 0.000 1.146 199 G CA 1.080 46.234 45.100 0.090 0.000 0.769 199 G HN 0.334 nan 8.290 nan 0.000 0.547 200 H N 0.647 119.810 119.070 0.155 0.000 2.363 200 H HA 0.067 4.623 4.556 -0.001 0.000 0.301 200 H C 2.698 178.132 175.328 0.177 0.000 1.074 200 H CA 1.660 57.851 56.048 0.238 0.000 1.354 200 H CB -0.564 29.446 29.762 0.413 0.000 1.397 200 H HN 0.202 nan 8.280 nan 0.000 0.516 201 G N 0.323 109.179 108.800 0.094 0.000 2.442 201 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.219 201 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.219 201 G C 1.755 176.660 174.900 0.009 0.000 1.141 201 G CA 1.201 46.312 45.100 0.019 0.000 0.763 201 G HN 0.394 nan 8.290 nan 0.000 0.554 202 K N 0.906 121.325 120.400 0.032 0.000 2.097 202 K HA 0.050 4.369 4.320 -0.001 0.000 0.205 202 K C 2.328 178.950 176.600 0.037 0.000 1.050 202 K CA 1.254 57.562 56.287 0.035 0.000 0.938 202 K CB -0.268 32.253 32.500 0.035 0.000 0.718 202 K HN 0.267 nan 8.250 nan 0.000 0.442 203 K N -0.148 120.263 120.400 0.018 0.000 2.057 203 K HA -0.066 4.254 4.320 -0.001 0.000 0.207 203 K C 1.959 178.560 176.600 0.002 0.000 1.049 203 K CA 1.430 57.733 56.287 0.026 0.000 0.931 203 K CB -0.155 32.380 32.500 0.060 0.000 0.714 203 K HN -0.040 nan 8.250 nan 0.000 0.440 204 V N 1.378 121.239 119.914 -0.089 0.000 2.343 204 V HA -0.253 3.867 4.120 -0.001 0.000 0.247 204 V C 2.349 178.489 176.094 0.076 0.000 1.051 204 V CA 2.042 64.320 62.300 -0.037 0.000 1.036 204 V CB -0.617 31.148 31.823 -0.097 0.000 0.654 204 V HN 0.354 nan 8.190 nan 0.000 0.451 205 A N -0.106 122.786 122.820 0.119 0.000 1.877 205 A HA -0.248 4.072 4.320 -0.001 0.000 0.216 205 A C 1.982 179.725 177.584 0.265 0.000 1.186 205 A CA 2.012 54.203 52.037 0.257 0.000 0.620 205 A CB -0.691 18.430 19.000 0.202 0.000 0.822 205 A HN 0.519 nan 8.150 nan 0.000 0.443 206 D N 0.106 120.602 120.400 0.161 0.000 2.149 206 D HA -0.085 4.554 4.640 -0.001 0.000 0.198 206 D C 2.156 178.532 176.300 0.126 0.000 0.990 206 D CA 1.576 55.661 54.000 0.142 0.000 0.839 206 D CB -0.361 40.496 40.800 0.095 0.000 0.948 206 D HN 0.438 nan 8.370 nan 0.000 0.460 207 A N 0.195 123.074 122.820 0.099 0.000 1.930 207 A HA -0.066 4.254 4.320 -0.001 0.000 0.217 207 A C 2.331 179.941 177.584 0.042 0.000 1.175 207 A CA 0.694 52.772 52.037 0.068 0.000 0.627 207 A CB -0.619 18.415 19.000 0.057 0.000 0.815 207 A HN 0.210 nan 8.150 nan 0.000 0.443 208 L N -0.744 120.502 121.223 0.038 0.000 2.093 208 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 208 L C 2.729 179.476 176.870 -0.205 0.000 1.085 208 L CA 1.624 56.406 54.840 -0.098 0.000 0.755 208 L CB -0.758 41.198 42.059 -0.173 0.000 0.904 208 L HN 0.333 nan 8.230 nan 0.000 0.435 209 T N -0.651 113.918 114.554 0.025 0.000 2.746 209 T HA -0.200 4.150 4.350 -0.001 0.000 0.267 209 T C 1.693 176.431 174.700 0.062 0.000 1.039 209 T CA 1.756 63.925 62.100 0.115 0.000 1.142 209 T CB -0.299 68.778 68.868 0.348 0.000 0.866 209 T HN 0.275 nan 8.240 nan 0.000 0.444 210 N N 1.268 120.028 118.700 0.101 0.000 2.188 210 N HA -0.002 4.737 4.740 -0.001 0.000 0.184 210 N C 1.869 177.503 175.510 0.207 0.000 1.018 210 N CA 1.348 54.501 53.050 0.172 0.000 0.858 210 N CB -0.408 38.156 38.487 0.128 0.000 0.989 210 N HN 0.361 nan 8.380 nan 0.000 0.426 211 A N -0.167 122.713 122.820 0.101 0.000 1.930 211 A HA -0.034 4.285 4.320 -0.001 0.000 0.217 211 A C 2.370 180.049 177.584 0.160 0.000 1.175 211 A CA 1.428 53.542 52.037 0.129 0.000 0.627 211 A CB -0.771 18.276 19.000 0.079 0.000 0.815 211 A HN 0.164 nan 8.150 nan 0.000 0.443 212 V N -0.166 119.752 119.914 0.008 0.000 2.427 212 V HA -0.216 3.903 4.120 -0.001 0.000 0.248 212 V C 2.966 179.007 176.094 -0.089 0.000 1.051 212 V CA 1.806 64.003 62.300 -0.173 0.000 1.048 212 V CB -1.088 30.486 31.823 -0.415 0.000 0.666 212 V HN 0.593 nan 8.190 nan 0.000 0.456 213 A N -1.623 121.166 122.820 -0.053 0.000 2.067 213 A HA -0.145 4.174 4.320 -0.001 0.000 0.219 213 A C 1.615 179.010 177.584 -0.316 0.000 1.158 213 A CA 1.146 53.088 52.037 -0.158 0.000 0.661 213 A CB -0.426 18.479 19.000 -0.159 0.000 0.801 213 A HN 0.707 nan 8.150 nan 0.000 0.452 214 H N -1.493 117.579 119.070 0.004 0.000 2.492 214 H HA 0.192 4.748 4.556 -0.001 0.000 0.264 214 H C 1.167 176.508 175.328 0.021 0.000 1.150 214 H CA 0.047 56.102 56.048 0.011 0.000 0.962 214 H CB 0.416 30.185 29.762 0.012 0.000 1.766 214 H HN 0.219 nan 8.280 nan 0.000 0.589 215 V N 0.528 120.493 119.914 0.084 0.000 2.828 215 V HA -0.216 3.904 4.120 -0.001 0.000 0.260 215 V C 0.773 176.914 176.094 0.079 0.000 1.101 215 V CA 2.120 64.480 62.300 0.100 0.000 1.123 215 V CB -0.014 31.834 31.823 0.042 0.000 0.704 215 V HN 0.375 nan 8.190 nan 0.000 0.493 216 D N -1.170 119.266 120.400 0.060 0.000 2.360 216 D HA 0.056 4.696 4.640 -0.001 0.000 0.210 216 D C 0.673 177.002 176.300 0.049 0.000 1.047 216 D CA 0.524 54.551 54.000 0.044 0.000 0.854 216 D CB 0.300 41.117 40.800 0.028 0.000 0.936 216 D HN 0.459 nan 8.370 nan 0.000 0.514 217 D N -0.404 120.042 120.400 0.076 0.000 2.895 217 D HA 0.182 4.822 4.640 -0.001 0.000 0.350 217 D C 1.162 177.492 176.300 0.051 0.000 1.389 217 D CA -0.017 54.022 54.000 0.065 0.000 0.812 217 D CB 0.140 40.995 40.800 0.093 0.000 1.164 217 D HN -0.106 nan 8.370 nan 0.000 0.455 218 M N 0.027 119.652 119.600 0.041 0.000 2.117 218 M HA -0.000 4.479 4.480 -0.001 0.000 0.262 218 M C -0.805 175.477 176.300 -0.030 0.000 1.065 218 M CA 1.555 56.863 55.300 0.014 0.000 1.114 218 M CB -1.030 31.573 32.600 0.004 0.000 1.361 218 M HN 0.100 nan 8.290 nan 0.000 0.408 219 P HA -0.159 nan 4.420 nan 0.000 0.216 219 P C 0.863 178.139 177.300 -0.041 0.000 1.153 219 P CA 1.443 64.518 63.100 -0.042 0.000 0.858 219 P CB -0.159 31.521 31.700 -0.034 0.000 0.789 220 N N -0.694 117.983 118.700 -0.040 0.000 2.250 220 N HA -0.068 4.672 4.740 -0.001 0.000 0.181 220 N C 1.619 177.076 175.510 -0.087 0.000 1.017 220 N CA 1.149 54.169 53.050 -0.049 0.000 0.866 220 N CB -0.749 37.715 38.487 -0.039 0.000 0.985 220 N HN -0.091 nan 8.380 nan 0.000 0.429 221 A N 0.184 122.923 122.820 -0.135 0.000 1.972 221 A HA 0.007 4.327 4.320 -0.001 0.000 0.219 221 A C 1.803 179.314 177.584 -0.121 0.000 1.169 221 A CA 0.886 52.786 52.037 -0.228 0.000 0.635 221 A CB -0.493 18.288 19.000 -0.366 0.000 0.810 221 A HN 0.387 nan 8.150 nan 0.000 0.446 222 L N -0.774 120.404 121.223 -0.075 0.000 2.700 222 L HA 0.093 4.433 4.340 -0.001 0.000 0.234 222 L C 2.260 179.116 176.870 -0.023 0.000 1.156 222 L CA 0.412 55.224 54.840 -0.046 0.000 0.946 222 L CB 0.037 42.059 42.059 -0.061 0.000 1.216 222 L HN 0.436 nan 8.230 nan 0.000 0.493 223 S N 0.852 116.537 115.700 -0.024 0.000 2.356 223 S HA -0.207 4.263 4.470 -0.001 0.000 0.223 223 S C 2.193 176.807 174.600 0.023 0.000 1.032 223 S CA 1.637 59.835 58.200 -0.004 0.000 1.005 223 S CB 0.133 63.328 63.200 -0.008 0.000 0.867 223 S HN 0.517 nan 8.310 nan 0.000 0.449 224 A N 1.116 123.951 122.820 0.024 0.000 1.933 224 A HA 0.065 4.385 4.320 -0.001 0.000 0.218 224 A C 2.193 179.822 177.584 0.076 0.000 1.175 224 A CA 1.255 53.320 52.037 0.045 0.000 0.628 224 A CB -0.662 18.360 19.000 0.037 0.000 0.814 224 A HN 0.578 nan 8.150 nan 0.000 0.444 225 L N -0.602 120.674 121.223 0.088 0.000 2.109 225 L HA -0.121 4.218 4.340 -0.001 0.000 0.207 225 L C 2.797 179.794 176.870 0.211 0.000 1.086 225 L CA 1.261 56.205 54.840 0.173 0.000 0.760 225 L CB -0.376 41.768 42.059 0.141 0.000 0.910 225 L HN 0.335 nan 8.230 nan 0.000 0.437 226 S N -0.224 115.530 115.700 0.089 0.000 2.368 226 S HA -0.188 4.281 4.470 -0.001 0.000 0.225 226 S C 1.487 176.116 174.600 0.048 0.000 1.030 226 S CA 1.370 59.605 58.200 0.059 0.000 0.999 226 S CB -0.270 62.932 63.200 0.003 0.000 0.844 226 S HN 0.432 nan 8.310 nan 0.000 0.459 227 D N 1.243 121.680 120.400 0.062 0.000 2.104 227 D HA -0.079 4.561 4.640 -0.001 0.000 0.194 227 D C 1.901 178.223 176.300 0.036 0.000 0.994 227 D CA 0.683 54.740 54.000 0.095 0.000 0.830 227 D CB -0.500 40.381 40.800 0.135 0.000 0.959 227 D HN 0.206 nan 8.370 nan 0.000 0.452 228 L N 0.242 121.500 121.223 0.058 0.000 2.046 228 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 228 L C 1.947 178.753 176.870 -0.107 0.000 1.077 228 L CA 1.915 56.751 54.840 -0.008 0.000 0.747 228 L CB -0.556 41.505 42.059 0.003 0.000 0.896 228 L HN 0.052 nan 8.230 nan 0.000 0.432 229 H N -1.117 117.945 119.070 -0.014 0.000 2.395 229 H HA 0.124 4.679 4.556 -0.001 0.000 0.299 229 H C 2.129 177.294 175.328 -0.272 0.000 1.070 229 H CA 1.287 57.347 56.048 0.021 0.000 1.356 229 H CB -0.160 29.761 29.762 0.265 0.000 1.401 229 H HN 0.471 nan 8.280 nan 0.000 0.524 230 A N 0.065 122.643 122.820 -0.403 0.000 1.897 230 A HA -0.123 4.197 4.320 -0.001 0.000 0.215 230 A C 1.408 178.467 177.584 -0.874 0.000 1.181 230 A CA 1.469 52.853 52.037 -1.088 0.000 0.620 230 A CB -0.092 18.316 19.000 -0.986 0.000 0.821 230 A HN 0.439 nan 8.150 nan 0.000 0.443 231 H N -1.316 117.624 119.070 -0.217 0.000 2.729 231 H HA 0.239 4.795 4.556 -0.001 0.000 0.263 231 H C 1.413 176.666 175.328 -0.124 0.000 0.961 231 H CA 0.847 56.804 56.048 -0.153 0.000 1.217 231 H CB 0.346 30.050 29.762 -0.096 0.000 1.447 231 H HN 0.493 nan 8.280 nan 0.000 0.496 232 K N 0.239 120.612 120.400 -0.046 0.000 2.274 232 K HA 0.207 4.527 4.320 -0.001 0.000 0.219 232 K C 2.102 178.642 176.600 -0.100 0.000 1.058 232 K CA -0.002 56.248 56.287 -0.062 0.000 0.920 232 K CB 0.289 32.755 32.500 -0.057 0.000 1.124 232 K HN -0.049 nan 8.250 nan 0.000 0.464 233 L N 0.880 122.013 121.223 -0.150 0.000 2.027 233 L HA -0.022 4.317 4.340 -0.001 0.000 0.206 233 L C 0.567 177.395 176.870 -0.071 0.000 1.074 233 L CA 0.838 55.589 54.840 -0.148 0.000 0.745 233 L CB -0.392 41.501 42.059 -0.277 0.000 0.898 233 L HN 0.298 nan 8.230 nan 0.000 0.433 234 R N -0.574 119.867 120.500 -0.098 0.000 3.423 234 R HA -0.123 4.216 4.340 -0.001 0.000 0.271 234 R C -0.652 175.726 176.300 0.129 0.000 1.093 234 R CA -0.198 55.858 56.100 -0.073 0.000 0.730 234 R CB -2.012 28.253 30.300 -0.058 0.000 1.190 234 R HN 0.100 nan 8.270 nan 0.000 0.437 235 V N 1.279 121.271 119.914 0.130 0.000 2.529 235 V HA -0.018 4.102 4.120 -0.001 0.000 0.292 235 V C 1.213 177.424 176.094 0.195 0.000 1.028 235 V CA 0.034 62.261 62.300 -0.122 0.000 1.074 235 V CB 1.082 32.681 31.823 -0.372 0.000 0.958 235 V HN 0.186 nan 8.190 nan 0.000 0.481 236 D N 6.691 127.191 120.400 0.167 0.000 2.493 236 D HA 0.029 4.669 4.640 -0.001 0.000 0.240 236 D C -1.533 174.844 176.300 0.129 0.000 1.142 236 D CA -1.161 52.959 54.000 0.199 0.000 0.872 236 D CB 1.855 42.771 40.800 0.194 0.000 1.173 236 D HN 0.271 nan 8.370 nan 0.000 0.467 237 P HA -0.178 nan 4.420 nan 0.000 0.218 237 P C 1.549 178.913 177.300 0.108 0.000 1.146 237 P CA 0.961 64.076 63.100 0.025 0.000 0.813 237 P CB 0.044 31.613 31.700 -0.219 0.000 0.778 238 V N -2.427 117.510 119.914 0.038 0.000 2.469 238 V HA -0.241 3.879 4.120 -0.001 0.000 0.251 238 V C 1.812 177.897 176.094 -0.017 0.000 1.064 238 V CA 1.964 64.266 62.300 0.003 0.000 1.066 238 V CB -1.499 30.322 31.823 -0.005 0.000 0.667 238 V HN 0.109 nan 8.190 nan 0.000 0.461 239 N N 0.212 118.890 118.700 -0.037 0.000 2.381 239 N HA -0.049 4.691 4.740 -0.001 0.000 0.182 239 N C 1.600 176.982 175.510 -0.215 0.000 1.025 239 N CA 1.754 54.712 53.050 -0.154 0.000 0.888 239 N CB -0.329 38.008 38.487 -0.251 0.000 0.965 239 N HN 0.611 nan 8.380 nan 0.000 0.438 240 F N 1.887 121.759 119.950 -0.131 0.000 2.234 240 F HA -0.049 4.477 4.527 -0.001 0.000 0.299 240 F C 2.250 177.982 175.800 -0.113 0.000 1.087 240 F CA 0.934 58.856 58.000 -0.130 0.000 1.340 240 F CB -0.083 38.813 39.000 -0.173 0.000 1.031 240 F HN -0.070 nan 8.300 nan 0.000 0.500 241 K N 0.324 120.752 120.400 0.047 0.000 2.147 241 K HA -0.126 4.194 4.320 -0.001 0.000 0.205 241 K C 1.907 178.472 176.600 -0.057 0.000 1.049 241 K CA 1.229 57.507 56.287 -0.014 0.000 0.936 241 K CB -0.351 32.116 32.500 -0.055 0.000 0.722 241 K HN 0.299 nan 8.250 nan 0.000 0.446 242 L N 0.308 121.437 121.223 -0.158 0.000 2.072 242 L HA -0.118 4.221 4.340 -0.001 0.000 0.205 242 L C 2.339 179.186 176.870 -0.040 0.000 1.079 242 L CA 0.423 55.095 54.840 -0.279 0.000 0.752 242 L CB -0.436 41.313 42.059 -0.517 0.000 0.906 242 L HN 0.133 nan 8.230 nan 0.000 0.436 243 L N -0.488 120.708 121.223 -0.044 0.000 2.093 243 L HA -0.123 4.217 4.340 -0.001 0.000 0.208 243 L C 2.545 179.441 176.870 0.043 0.000 1.085 243 L CA 1.630 56.465 54.840 -0.007 0.000 0.755 243 L CB -0.470 41.556 42.059 -0.055 0.000 0.904 243 L HN 0.071 nan 8.230 nan 0.000 0.435 244 S N -1.183 114.552 115.700 0.059 0.000 2.368 244 S HA -0.276 4.194 4.470 -0.001 0.000 0.225 244 S C 1.935 176.614 174.600 0.131 0.000 1.030 244 S CA 1.470 59.721 58.200 0.086 0.000 0.999 244 S CB -0.651 62.593 63.200 0.073 0.000 0.844 244 S HN 0.776 nan 8.310 nan 0.000 0.459 245 H N 0.632 119.736 119.070 0.055 0.000 2.352 245 H HA -0.069 4.487 4.556 -0.001 0.000 0.299 245 H C 2.094 177.482 175.328 0.100 0.000 1.097 245 H CA 1.790 57.894 56.048 0.093 0.000 1.311 245 H CB -0.775 29.045 29.762 0.097 0.000 1.377 245 H HN 0.367 nan 8.280 nan 0.000 0.504 246 C N -0.004 119.292 119.300 -0.007 0.000 2.435 246 C HA -0.016 4.444 4.460 -0.001 0.000 0.279 246 C C 2.946 177.892 174.990 -0.074 0.000 1.321 246 C CA 0.693 59.663 59.018 -0.081 0.000 1.752 246 C CB -1.114 26.649 27.740 0.039 0.000 1.959 246 C HN 0.553 nan 8.230 nan 0.000 0.500 247 L N 0.062 121.286 121.223 0.000 0.000 2.046 247 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 247 L C 2.596 179.477 176.870 0.018 0.000 1.077 247 L CA 1.337 56.206 54.840 0.049 0.000 0.747 247 L CB -0.531 41.606 42.059 0.130 0.000 0.896 247 L HN 0.365 nan 8.230 nan 0.000 0.432 248 L N -0.986 120.243 121.223 0.010 0.000 2.046 248 L HA -0.214 4.126 4.340 -0.001 0.000 0.208 248 L C 2.520 179.240 176.870 -0.250 0.000 1.077 248 L CA 1.021 55.853 54.840 -0.013 0.000 0.747 248 L CB -0.381 41.734 42.059 0.094 0.000 0.896 248 L HN 0.096 nan 8.230 nan 0.000 0.432 249 V N -0.574 119.163 119.914 -0.296 0.000 2.407 249 V HA -0.286 3.833 4.120 -0.001 0.000 0.248 249 V C 2.523 178.424 176.094 -0.322 0.000 1.055 249 V CA 2.259 64.350 62.300 -0.348 0.000 1.049 249 V CB -0.702 30.913 31.823 -0.346 0.000 0.662 249 V HN 0.497 nan 8.190 nan 0.000 0.455 250 T N 0.535 114.951 114.554 -0.229 0.000 2.708 250 T HA -0.124 4.225 4.350 -0.001 0.000 0.266 250 T C 1.877 176.425 174.700 -0.253 0.000 1.037 250 T CA 1.579 63.565 62.100 -0.190 0.000 1.146 250 T CB -0.296 68.507 68.868 -0.109 0.000 0.865 250 T HN 0.320 nan 8.240 nan 0.000 0.435 251 L N 0.852 121.927 121.223 -0.248 0.000 2.046 251 L HA -0.073 4.267 4.340 -0.001 0.000 0.208 251 L C 3.086 179.686 176.870 -0.450 0.000 1.077 251 L CA 1.180 55.873 54.840 -0.245 0.000 0.747 251 L CB -0.766 41.271 42.059 -0.038 0.000 0.896 251 L HN 0.232 nan 8.230 nan 0.000 0.432 252 A N 0.282 122.584 122.820 -0.864 0.000 1.908 252 A HA -0.198 4.122 4.320 -0.001 0.000 0.218 252 A C 2.469 179.740 177.584 -0.522 0.000 1.181 252 A CA 1.872 53.245 52.037 -1.108 0.000 0.627 252 A CB -0.716 17.518 19.000 -1.276 0.000 0.818 252 A HN 0.410 nan 8.150 nan 0.000 0.445 253 A N -2.317 120.231 122.820 -0.452 0.000 2.119 253 A HA -0.064 4.256 4.320 -0.001 0.000 0.217 253 A C 1.832 179.106 177.584 -0.518 0.000 1.153 253 A CA 1.299 53.076 52.037 -0.434 0.000 0.692 253 A CB -0.553 18.167 19.000 -0.467 0.000 0.799 253 A HN 0.682 nan 8.150 nan 0.000 0.458 254 H N -2.046 116.816 119.070 -0.346 0.000 2.885 254 H HA 0.335 4.891 4.556 -0.001 0.000 0.260 254 H C -0.187 175.041 175.328 -0.167 0.000 0.985 254 H CA 0.172 56.034 56.048 -0.309 0.000 1.210 254 H CB 0.560 29.962 29.762 -0.599 0.000 1.466 254 H HN 0.289 nan 8.280 nan 0.000 0.493 255 L N 3.473 124.668 121.223 -0.048 0.000 2.679 255 L HA 0.188 4.527 4.340 -0.001 0.000 0.238 255 L C -1.523 175.372 176.870 0.043 0.000 1.330 255 L CA -1.321 53.535 54.840 0.028 0.000 0.935 255 L CB 1.525 43.633 42.059 0.082 0.000 1.243 255 L HN -0.032 nan 8.230 nan 0.000 0.484 256 P HA -0.183 nan 4.420 nan 0.000 0.216 256 P C 1.233 178.573 177.300 0.067 0.000 1.150 256 P CA 1.294 64.409 63.100 0.026 0.000 0.837 256 P CB 0.539 32.238 31.700 -0.003 0.000 0.786 257 A N -0.123 122.734 122.820 0.062 0.000 1.943 257 A HA -0.051 4.269 4.320 -0.001 0.000 0.213 257 A C 2.103 179.735 177.584 0.081 0.000 1.181 257 A CA 0.992 53.066 52.037 0.062 0.000 0.653 257 A CB -0.806 18.220 19.000 0.044 0.000 0.833 257 A HN 0.061 nan 8.150 nan 0.000 0.451 258 E N -1.011 119.250 120.200 0.102 0.000 2.216 258 E HA 0.019 4.368 4.350 -0.001 0.000 0.192 258 E C 0.302 176.995 176.600 0.156 0.000 0.988 258 E CA 0.298 56.767 56.400 0.113 0.000 0.834 258 E CB -0.181 29.590 29.700 0.120 0.000 0.772 258 E HN 0.515 nan 8.360 nan 0.000 0.479 259 F N 2.564 122.528 119.950 0.024 0.000 2.666 259 F HA 0.075 4.602 4.527 -0.001 0.000 0.362 259 F C 0.425 176.253 175.800 0.047 0.000 1.190 259 F CA -0.390 57.625 58.000 0.025 0.000 1.328 259 F CB -0.709 38.281 39.000 -0.017 0.000 1.682 259 F HN -0.187 nan 8.300 nan 0.000 0.623 260 T N 0.541 115.052 114.554 -0.072 0.000 2.766 260 T HA 0.203 4.553 4.350 -0.001 0.000 0.295 260 T C -1.492 173.108 174.700 -0.166 0.000 1.024 260 T CA -1.437 60.618 62.100 -0.075 0.000 1.018 260 T CB 1.105 69.954 68.868 -0.031 0.000 1.002 260 T HN 0.113 nan 8.240 nan 0.000 0.532 261 P HA -0.040 nan 4.420 nan 0.000 0.215 261 P C 1.640 178.877 177.300 -0.106 0.000 1.153 261 P CA 1.573 64.620 63.100 -0.088 0.000 0.853 261 P CB -0.328 31.342 31.700 -0.049 0.000 0.788 262 A N -0.807 121.967 122.820 -0.076 0.000 1.898 262 A HA -0.126 4.194 4.320 -0.001 0.000 0.216 262 A C 2.340 179.890 177.584 -0.057 0.000 1.181 262 A CA 1.612 53.615 52.037 -0.057 0.000 0.620 262 A CB -1.584 17.395 19.000 -0.035 0.000 0.819 262 A HN 0.042 nan 8.150 nan 0.000 0.442 263 V N -0.611 119.255 119.914 -0.079 0.000 2.453 263 V HA -0.250 3.869 4.120 -0.001 0.000 0.247 263 V C 2.348 178.385 176.094 -0.094 0.000 1.048 263 V CA 2.102 64.363 62.300 -0.064 0.000 1.049 263 V CB -0.979 30.816 31.823 -0.046 0.000 0.672 263 V HN 0.848 nan 8.190 nan 0.000 0.457 264 H N 0.326 119.122 119.070 -0.455 0.000 2.289 264 H HA -0.237 4.319 4.556 -0.000 0.000 0.296 264 H C 2.258 177.505 175.328 -0.135 0.000 1.091 264 H CA 1.651 57.396 56.048 -0.505 0.000 1.274 264 H CB 0.090 29.417 29.762 -0.724 0.000 1.364 264 H HN 0.426 nan 8.280 nan 0.000 0.490 265 A N 0.063 122.867 122.820 -0.026 0.000 1.877 265 A HA -0.173 4.147 4.320 -0.001 0.000 0.216 265 A C 2.600 180.213 177.584 0.049 0.000 1.186 265 A CA 1.805 53.826 52.037 -0.026 0.000 0.620 265 A CB -0.780 18.183 19.000 -0.061 0.000 0.822 265 A HN 0.509 nan 8.150 nan 0.000 0.443 266 S N -0.185 115.542 115.700 0.045 0.000 2.382 266 S HA -0.081 4.388 4.470 -0.001 0.000 0.228 266 S C 1.795 176.475 174.600 0.133 0.000 1.027 266 S CA 1.413 59.654 58.200 0.068 0.000 0.991 266 S CB -0.409 62.812 63.200 0.036 0.000 0.823 266 S HN 0.493 nan 8.310 nan 0.000 0.469 267 L N 0.899 122.219 121.223 0.162 0.000 2.109 267 L HA -0.107 4.233 4.340 -0.001 0.000 0.207 267 L C 2.325 179.359 176.870 0.274 0.000 1.086 267 L CA 1.242 56.234 54.840 0.255 0.000 0.760 267 L CB -0.429 41.804 42.059 0.291 0.000 0.910 267 L HN 0.247 nan 8.230 nan 0.000 0.437 268 D N 0.065 120.606 120.400 0.234 0.000 2.144 268 D HA -0.176 4.463 4.640 -0.001 0.000 0.200 268 D C 2.155 178.531 176.300 0.128 0.000 0.978 268 D CA 1.216 55.333 54.000 0.196 0.000 0.833 268 D CB 0.222 41.143 40.800 0.202 0.000 0.961 268 D HN 0.083 nan 8.370 nan 0.000 0.470 269 K N -0.817 119.654 120.400 0.119 0.000 2.057 269 K HA -0.108 4.211 4.320 -0.001 0.000 0.206 269 K C 1.966 178.627 176.600 0.102 0.000 1.050 269 K CA 0.875 57.213 56.287 0.085 0.000 0.935 269 K CB -0.290 32.257 32.500 0.080 0.000 0.715 269 K HN 0.187 nan 8.250 nan 0.000 0.439 270 F N 1.775 121.729 119.950 0.007 0.000 2.102 270 F HA -0.143 4.383 4.527 -0.001 0.000 0.298 270 F C 1.633 177.415 175.800 -0.029 0.000 1.105 270 F CA 1.361 59.349 58.000 -0.020 0.000 1.239 270 F CB -0.220 38.766 39.000 -0.024 0.000 0.991 270 F HN -0.125 nan 8.300 nan 0.000 0.474 271 L N -0.037 121.121 121.223 -0.108 0.000 2.201 271 L HA -0.105 4.234 4.340 -0.001 0.000 0.212 271 L C 2.735 179.483 176.870 -0.203 0.000 1.105 271 L CA 0.891 55.582 54.840 -0.249 0.000 0.775 271 L CB -1.155 40.889 42.059 -0.025 0.000 0.913 271 L HN 0.259 nan 8.230 nan 0.000 0.440 272 A N -0.344 122.408 122.820 -0.114 0.000 1.969 272 A HA -0.153 4.166 4.320 -0.001 0.000 0.218 272 A C 2.498 179.976 177.584 -0.176 0.000 1.169 272 A CA 1.907 53.873 52.037 -0.117 0.000 0.635 272 A CB -0.420 18.540 19.000 -0.067 0.000 0.810 272 A HN 0.398 nan 8.150 nan 0.000 0.445 273 S N -0.250 115.333 115.700 -0.195 0.000 2.371 273 S HA -0.100 4.370 4.470 -0.001 0.000 0.224 273 S C 1.839 176.271 174.600 -0.281 0.000 1.029 273 S CA 1.270 59.349 58.200 -0.202 0.000 0.978 273 S CB -0.510 62.605 63.200 -0.142 0.000 0.833 273 S HN 0.327 nan 8.310 nan 0.000 0.466 274 V N 2.101 121.764 119.914 -0.418 0.000 2.343 274 V HA -0.176 3.944 4.120 -0.001 0.000 0.247 274 V C 2.489 178.379 176.094 -0.341 0.000 1.051 274 V CA 1.938 63.992 62.300 -0.411 0.000 1.036 274 V CB -0.986 30.505 31.823 -0.555 0.000 0.654 274 V HN 0.437 nan 8.190 nan 0.000 0.451 275 S N -0.417 115.092 115.700 -0.318 0.000 2.368 275 S HA -0.212 4.257 4.470 -0.001 0.000 0.225 275 S C 2.091 176.408 174.600 -0.471 0.000 1.030 275 S CA 1.949 59.914 58.200 -0.392 0.000 0.999 275 S CB -0.445 62.618 63.200 -0.228 0.000 0.844 275 S HN 0.686 nan 8.310 nan 0.000 0.459 276 T N 2.119 116.474 114.554 -0.331 0.000 2.684 276 T HA -0.085 4.265 4.350 -0.001 0.000 0.267 276 T C 1.937 176.466 174.700 -0.285 0.000 1.036 276 T CA 1.368 63.292 62.100 -0.292 0.000 1.148 276 T CB -0.490 68.252 68.868 -0.210 0.000 0.863 276 T HN 0.177 nan 8.240 nan 0.000 0.436 277 V N 1.482 121.244 119.914 -0.253 0.000 2.343 277 V HA -0.113 4.006 4.120 -0.001 0.000 0.247 277 V C 2.457 178.413 176.094 -0.230 0.000 1.051 277 V CA 1.468 63.647 62.300 -0.202 0.000 1.036 277 V CB -0.613 31.109 31.823 -0.169 0.000 0.654 277 V HN 0.461 nan 8.190 nan 0.000 0.451 278 L N 0.503 121.520 121.223 -0.343 0.000 2.275 278 L HA -0.100 4.239 4.340 -0.001 0.000 0.215 278 L C 2.257 178.892 176.870 -0.392 0.000 1.119 278 L CA 1.855 56.465 54.840 -0.384 0.000 0.790 278 L CB -0.693 41.017 42.059 -0.580 0.000 0.919 278 L HN 0.597 nan 8.230 nan 0.000 0.443 279 T N -5.422 108.815 114.554 -0.527 0.000 3.092 279 T HA 0.038 4.388 4.350 -0.001 0.000 0.258 279 T C 1.701 176.268 174.700 -0.221 0.000 1.031 279 T CA 0.380 62.136 62.100 -0.572 0.000 0.925 279 T CB 0.130 68.446 68.868 -0.919 0.000 1.036 279 T HN 0.288 nan 8.240 nan 0.000 0.544 280 S N 2.008 117.624 115.700 -0.141 0.000 2.447 280 S HA 0.028 4.497 4.470 -0.001 0.000 0.233 280 S C 1.548 176.152 174.600 0.007 0.000 1.006 280 S CA 0.264 58.417 58.200 -0.078 0.000 0.957 280 S CB -0.424 62.726 63.200 -0.083 0.000 0.773 280 S HN 0.555 nan 8.310 nan 0.000 0.507 281 K N -0.449 119.988 120.400 0.062 0.000 2.399 281 K HA 0.247 4.566 4.320 -0.001 0.000 0.204 281 K C 0.314 176.955 176.600 0.068 0.000 1.023 281 K CA -0.230 56.097 56.287 0.067 0.000 1.127 281 K CB 0.020 32.550 32.500 0.051 0.000 0.856 281 K HN 0.268 nan 8.250 nan 0.000 0.514 282 Y N 1.357 121.591 120.300 -0.108 0.000 2.242 282 Y HA -0.057 4.493 4.550 -0.000 0.000 0.291 282 Y C 1.201 177.094 175.900 -0.012 0.000 1.137 282 Y CA 1.121 59.165 58.100 -0.092 0.000 1.181 282 Y CB 0.237 38.651 38.460 -0.077 0.000 0.989 282 Y HN -0.048 nan 8.280 nan 0.000 0.527 283 R N 0.000 120.588 120.500 0.147 0.000 2.786 283 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 283 R CA 0.000 56.157 56.100 0.095 0.000 0.921 283 R CB 0.000 30.346 30.300 0.076 0.000 0.687 283 R HN 0.000 nan 8.270 nan 0.000 0.535