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 3ne2_1_H DATA FIRST_RESID 2 DATA SEQUENCE TMTLAKRFTA EVVGTFILVF FGPGAAVITL MIANGADKPN EFNIGIGALG DATA SEQUENCE GLGDWFAIGM AFALAIAAVI YSLGRISGAH INPAVTIALW SIGRFPGREV DATA SEQUENCE VPYIVAQFIG AALGSLLFLA CVGPAAATVG GLGATAPFPG IGYGQAILTE DATA SEQUENCE AIGTFLLMLV IMGVAVDERA PPGFAGLVIG LTVGGIITTI GNITGSSLNP DATA SEQUENCE ARTFGPYLGD SLMGINLWQY FPIYVIGPIV GAVAAAWLYN YLAK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.730 174.700 0.050 0.000 1.109 2 T CA 0.000 62.130 62.100 0.050 0.000 1.349 2 T CB 0.000 68.906 68.868 0.063 0.000 0.612 3 M N 2.733 122.371 119.600 0.063 0.000 2.367 3 M HA 0.532 5.010 4.480 -0.003 0.000 0.339 3 M C 0.762 177.104 176.300 0.070 0.000 1.177 3 M CA -0.403 54.934 55.300 0.062 0.000 1.068 3 M CB 0.866 33.506 32.600 0.067 0.000 1.602 3 M HN 0.899 nan 8.290 nan 0.000 0.457 4 T N 1.089 115.678 114.554 0.059 0.000 2.939 4 T HA 0.025 4.374 4.350 -0.003 0.000 0.319 4 T C 1.255 176.008 174.700 0.089 0.000 1.082 4 T CA -0.221 61.914 62.100 0.059 0.000 1.133 4 T CB 0.313 69.206 68.868 0.042 0.000 1.019 4 T HN 0.593 nan 8.240 nan 0.000 0.548 5 L N 5.134 126.413 121.223 0.092 0.000 2.081 5 L HA 0.033 4.371 4.340 -0.003 0.000 0.212 5 L C 2.663 179.631 176.870 0.163 0.000 1.080 5 L CA 2.595 57.522 54.840 0.146 0.000 0.754 5 L CB -1.322 40.804 42.059 0.113 0.000 0.893 5 L HN 0.902 nan 8.230 nan 0.000 0.433 6 A N -0.695 122.181 122.820 0.092 0.000 1.917 6 A HA -0.282 4.037 4.320 -0.003 0.000 0.219 6 A C 2.390 180.052 177.584 0.131 0.000 1.182 6 A CA 2.266 54.345 52.037 0.071 0.000 0.633 6 A CB -0.541 18.471 19.000 0.020 0.000 0.819 6 A HN 0.556 nan 8.150 nan 0.000 0.448 7 K N -1.189 119.276 120.400 0.110 0.000 2.243 7 K HA 0.035 4.353 4.320 -0.003 0.000 0.201 7 K C 2.210 178.874 176.600 0.108 0.000 1.051 7 K CA 0.665 57.012 56.287 0.099 0.000 0.970 7 K CB -0.024 32.518 32.500 0.070 0.000 0.755 7 K HN 0.398 nan 8.250 nan 0.000 0.465 8 R N -0.389 120.196 120.500 0.141 0.000 2.119 8 R HA -0.045 4.293 4.340 -0.003 0.000 0.222 8 R C 2.002 178.321 176.300 0.032 0.000 1.088 8 R CA 0.850 57.023 56.100 0.123 0.000 0.984 8 R CB -0.193 30.259 30.300 0.254 0.000 0.884 8 R HN 0.133 nan 8.270 nan 0.000 0.447 9 F N 1.881 121.820 119.950 -0.019 0.000 2.075 9 F HA -0.258 4.267 4.527 -0.003 0.000 0.297 9 F C 2.568 178.323 175.800 -0.075 0.000 1.113 9 F CA 2.144 60.104 58.000 -0.067 0.000 1.218 9 F CB -0.444 38.560 39.000 0.006 0.000 0.984 9 F HN 0.008 nan 8.300 nan 0.000 0.472 10 T N -1.420 113.263 114.554 0.215 0.000 2.915 10 T HA -0.032 4.316 4.350 -0.003 0.000 0.269 10 T C 2.032 176.720 174.700 -0.020 0.000 1.071 10 T CA 0.831 62.995 62.100 0.106 0.000 1.132 10 T CB -0.930 68.019 68.868 0.135 0.000 0.878 10 T HN 0.298 nan 8.240 nan 0.000 0.479 11 A N 1.821 124.624 122.820 -0.029 0.000 1.898 11 A HA -0.042 4.276 4.320 -0.003 0.000 0.216 11 A C 2.456 179.969 177.584 -0.118 0.000 1.181 11 A CA 1.224 53.232 52.037 -0.050 0.000 0.620 11 A CB -0.487 18.501 19.000 -0.019 0.000 0.819 11 A HN 0.417 nan 8.150 nan 0.000 0.442 12 E N -0.070 119.979 120.200 -0.252 0.000 2.204 12 E HA -0.081 4.267 4.350 -0.003 0.000 0.194 12 E C 2.171 178.620 176.600 -0.251 0.000 0.989 12 E CA 1.030 57.227 56.400 -0.337 0.000 0.824 12 E CB -0.370 28.940 29.700 -0.649 0.000 0.756 12 E HN 0.412 nan 8.360 nan 0.000 0.477 13 V N 0.745 120.499 119.914 -0.267 0.000 2.229 13 V HA -0.211 3.907 4.120 -0.003 0.000 0.243 13 V C 2.547 178.641 176.094 0.000 0.000 1.042 13 V CA 1.403 63.613 62.300 -0.151 0.000 1.000 13 V CB -0.633 31.102 31.823 -0.146 0.000 0.637 13 V HN 0.058 nan 8.190 nan 0.000 0.446 14 V N 1.042 120.949 119.914 -0.012 0.000 2.568 14 V HA -0.208 3.910 4.120 -0.003 0.000 0.253 14 V C 2.503 178.688 176.094 0.152 0.000 1.072 14 V CA 2.111 64.440 62.300 0.048 0.000 1.084 14 V CB -1.469 30.351 31.823 -0.006 0.000 0.676 14 V HN 0.632 nan 8.190 nan 0.000 0.469 15 G N -0.129 108.713 108.800 0.069 0.000 2.404 15 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.214 15 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.214 15 G C 1.647 176.602 174.900 0.091 0.000 1.189 15 G CA 1.273 46.412 45.100 0.065 0.000 0.789 15 G HN 0.486 nan 8.290 nan 0.000 0.533 16 T N 0.875 115.474 114.554 0.076 0.000 2.995 16 T HA -0.049 4.299 4.350 -0.003 0.000 0.269 16 T C 1.869 176.648 174.700 0.132 0.000 1.091 16 T CA 0.816 62.964 62.100 0.079 0.000 1.128 16 T CB -0.208 68.687 68.868 0.045 0.000 0.891 16 T HN 0.291 nan 8.240 nan 0.000 0.492 17 F N 1.836 121.818 119.950 0.054 0.000 2.102 17 F HA -0.031 4.494 4.527 -0.003 0.000 0.298 17 F C 1.842 177.745 175.800 0.173 0.000 1.105 17 F CA 1.134 59.197 58.000 0.105 0.000 1.239 17 F CB -0.387 38.663 39.000 0.082 0.000 0.991 17 F HN 0.037 nan 8.300 nan 0.000 0.474 18 I N -0.127 120.485 120.570 0.069 0.000 2.315 18 I HA -0.224 3.944 4.170 -0.003 0.000 0.248 18 I C 2.269 178.423 176.117 0.062 0.000 1.117 18 I CA 0.754 62.082 61.300 0.048 0.000 1.404 18 I CB -0.475 37.596 38.000 0.119 0.000 1.071 18 I HN 0.296 nan 8.210 nan 0.000 0.419 19 L N 0.999 122.239 121.223 0.027 0.000 1.990 19 L HA -0.182 4.156 4.340 -0.003 0.000 0.213 19 L C 2.407 179.227 176.870 -0.083 0.000 1.072 19 L CA 2.278 57.119 54.840 0.001 0.000 0.755 19 L CB -0.646 41.445 42.059 0.054 0.000 0.889 19 L HN 0.257 nan 8.230 nan 0.000 0.432 20 V N -3.664 116.206 119.914 -0.074 0.000 3.306 20 V HA -0.065 4.053 4.120 -0.003 0.000 0.264 20 V C 2.229 178.176 176.094 -0.246 0.000 1.149 20 V CA 1.114 63.331 62.300 -0.139 0.000 1.143 20 V CB -1.283 30.501 31.823 -0.064 0.000 0.767 20 V HN 0.434 nan 8.190 nan 0.000 0.476 21 F N 1.065 120.784 119.950 -0.384 0.000 2.118 21 F HA 0.156 4.681 4.527 -0.003 0.000 0.293 21 F C 1.892 177.397 175.800 -0.491 0.000 1.102 21 F CA 1.691 59.414 58.000 -0.462 0.000 1.247 21 F CB -0.135 38.459 39.000 -0.677 0.000 1.017 21 F HN 0.146 nan 8.300 nan 0.000 0.475 22 F N -0.042 119.865 119.950 -0.071 0.000 2.262 22 F HA 0.179 4.704 4.527 -0.003 0.000 0.292 22 F C 2.549 178.070 175.800 -0.465 0.000 1.081 22 F CA 0.917 58.846 58.000 -0.118 0.000 1.355 22 F CB -1.244 37.732 39.000 -0.041 0.000 1.069 22 F HN 0.023 nan 8.300 nan 0.000 0.506 23 G N 1.375 109.828 108.800 -0.579 0.000 2.604 23 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.216 23 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.216 23 G C -0.915 173.263 174.900 -1.203 0.000 1.265 23 G CA 0.866 44.963 45.100 -1.671 0.000 0.804 23 G HN 0.172 nan 8.290 nan 0.000 0.579 24 P HA 0.061 nan 4.420 nan 0.000 0.230 24 P C 1.876 178.832 177.300 -0.574 0.000 1.158 24 P CA 1.285 64.179 63.100 -0.342 0.000 0.769 24 P CB -0.280 31.283 31.700 -0.228 0.000 0.807 25 G N 0.570 108.845 108.800 -0.876 0.000 2.422 25 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.218 25 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.218 25 G C 1.620 176.169 174.900 -0.585 0.000 1.146 25 G CA 0.804 45.047 45.100 -1.429 0.000 0.769 25 G HN 0.298 nan 8.290 nan 0.000 0.547 26 A N 1.309 123.934 122.820 -0.325 0.000 1.902 26 A HA 0.244 4.562 4.320 -0.003 0.000 0.217 26 A C 2.840 180.345 177.584 -0.132 0.000 1.181 26 A CA 2.255 54.209 52.037 -0.138 0.000 0.623 26 A CB -0.869 18.087 19.000 -0.074 0.000 0.818 26 A HN 0.801 nan 8.150 nan 0.000 0.443 27 A N -0.491 122.244 122.820 -0.141 0.000 1.917 27 A HA -0.077 4.241 4.320 -0.003 0.000 0.219 27 A C 2.257 179.749 177.584 -0.153 0.000 1.182 27 A CA 2.026 53.985 52.037 -0.130 0.000 0.633 27 A CB -1.050 17.920 19.000 -0.050 0.000 0.819 27 A HN 0.423 nan 8.150 nan 0.000 0.448 28 V N 0.425 120.225 119.914 -0.190 0.000 2.261 28 V HA -0.247 3.871 4.120 -0.003 0.000 0.246 28 V C 2.438 178.497 176.094 -0.057 0.000 1.047 28 V CA 1.849 64.072 62.300 -0.129 0.000 1.015 28 V CB -0.605 31.135 31.823 -0.139 0.000 0.642 28 V HN 0.532 nan 8.190 nan 0.000 0.446 29 I N 0.159 120.713 120.570 -0.028 0.000 2.315 29 I HA -0.184 3.984 4.170 -0.003 0.000 0.248 29 I C 2.520 178.611 176.117 -0.043 0.000 1.117 29 I CA 1.726 63.026 61.300 0.000 0.000 1.404 29 I CB -1.490 36.534 38.000 0.039 0.000 1.071 29 I HN 0.378 nan 8.210 nan 0.000 0.419 30 T N 1.892 116.398 114.554 -0.079 0.000 2.607 30 T HA -0.194 4.154 4.350 -0.003 0.000 0.267 30 T C 2.141 176.780 174.700 -0.103 0.000 1.049 30 T CA 1.366 63.402 62.100 -0.107 0.000 1.162 30 T CB -0.527 68.233 68.868 -0.179 0.000 0.863 30 T HN 0.228 nan 8.240 nan 0.000 0.424 31 L N 0.052 121.208 121.223 -0.112 0.000 2.042 31 L HA -0.128 4.210 4.340 -0.003 0.000 0.210 31 L C 2.805 179.634 176.870 -0.067 0.000 1.076 31 L CA 1.412 56.194 54.840 -0.096 0.000 0.749 31 L CB -0.505 41.495 42.059 -0.098 0.000 0.893 31 L HN 0.321 nan 8.230 nan 0.000 0.432 32 M N -0.294 119.274 119.600 -0.054 0.000 2.086 32 M HA -0.210 4.268 4.480 -0.003 0.000 0.261 32 M C 2.348 178.626 176.300 -0.037 0.000 1.067 32 M CA 1.943 57.219 55.300 -0.040 0.000 1.116 32 M CB -0.381 32.202 32.600 -0.027 0.000 1.348 32 M HN 0.346 nan 8.290 nan 0.000 0.407 33 I N -2.372 118.176 120.570 -0.038 0.000 2.617 33 I HA 0.023 4.192 4.170 -0.003 0.000 0.256 33 I C 2.089 178.186 176.117 -0.034 0.000 1.167 33 I CA 1.220 62.501 61.300 -0.032 0.000 1.469 33 I CB -0.463 37.521 38.000 -0.027 0.000 1.098 33 I HN 0.063 nan 8.210 nan 0.000 0.436 34 A N 1.180 123.973 122.820 -0.045 0.000 2.251 34 A HA 0.053 4.371 4.320 -0.003 0.000 0.209 34 A C 0.950 178.510 177.584 -0.039 0.000 1.187 34 A CA 0.029 52.039 52.037 -0.044 0.000 0.823 34 A CB -0.803 18.160 19.000 -0.061 0.000 0.846 34 A HN 0.543 nan 8.150 nan 0.000 0.486 35 N N 0.695 119.371 118.700 -0.039 0.000 2.429 35 N HA 0.322 5.060 4.740 -0.003 0.000 0.271 35 N C 1.000 176.494 175.510 -0.027 0.000 1.272 35 N CA 1.527 54.556 53.050 -0.035 0.000 0.921 35 N CB 0.073 38.539 38.487 -0.036 0.000 1.128 35 N HN 0.496 nan 8.380 nan 0.000 0.481 36 G N 1.624 110.410 108.800 -0.023 0.000 2.428 36 G HA2 -0.103 3.855 3.960 -0.003 0.000 0.199 36 G HA3 -0.103 3.855 3.960 -0.003 0.000 0.199 36 G C 0.194 175.085 174.900 -0.013 0.000 1.005 36 G CA 0.019 45.108 45.100 -0.017 0.000 0.671 36 G HN 0.918 nan 8.290 nan 0.000 0.485 37 A N 0.692 123.503 122.820 -0.015 0.000 2.406 37 A HA 0.503 4.822 4.320 -0.003 0.000 0.243 37 A C 0.129 177.710 177.584 -0.006 0.000 1.082 37 A CA 0.252 52.282 52.037 -0.010 0.000 0.786 37 A CB 0.137 19.129 19.000 -0.013 0.000 1.029 37 A HN 0.240 nan 8.150 nan 0.000 0.495 38 D N 1.530 121.930 120.400 -0.000 0.000 2.426 38 D HA 0.346 4.984 4.640 -0.003 0.000 0.261 38 D C 0.634 176.940 176.300 0.010 0.000 1.245 38 D CA 0.918 54.922 54.000 0.006 0.000 0.917 38 D CB 0.303 41.108 40.800 0.009 0.000 1.123 38 D HN 0.631 nan 8.370 nan 0.000 0.508 39 K N 3.922 124.330 120.400 0.013 0.000 2.273 39 K HA 0.237 4.555 4.320 -0.003 0.000 0.287 39 K C -1.453 175.169 176.600 0.037 0.000 1.089 39 K CA -1.200 55.101 56.287 0.024 0.000 0.909 39 K CB 0.323 32.835 32.500 0.020 0.000 1.123 39 K HN 0.318 nan 8.250 nan 0.000 0.473 40 P HA -0.043 nan 4.420 nan 0.000 0.245 40 P C -0.539 176.798 177.300 0.062 0.000 1.212 40 P CA 0.508 63.636 63.100 0.047 0.000 0.774 40 P CB 0.025 31.753 31.700 0.047 0.000 0.999 41 N N -1.211 117.538 118.700 0.082 0.000 3.308 41 N HA -0.004 4.734 4.740 -0.003 0.000 0.276 41 N C 0.520 176.103 175.510 0.121 0.000 1.533 41 N CA -0.574 52.535 53.050 0.098 0.000 0.878 41 N CB 0.877 39.431 38.487 0.112 0.000 1.566 41 N HN -0.242 nan 8.380 nan 0.000 0.546 42 E N -0.187 120.095 120.200 0.136 0.000 2.106 42 E HA -0.059 4.289 4.350 -0.003 0.000 0.192 42 E C 1.235 177.972 176.600 0.228 0.000 0.984 42 E CA 0.718 57.205 56.400 0.146 0.000 0.806 42 E CB -0.148 29.631 29.700 0.131 0.000 0.750 42 E HN 0.493 nan 8.360 nan 0.000 0.458 43 F N 1.280 121.288 119.950 0.097 0.000 2.216 43 F HA -0.111 4.414 4.527 -0.004 0.000 0.300 43 F C 1.087 177.006 175.800 0.200 0.000 1.085 43 F CA 0.387 58.476 58.000 0.149 0.000 1.326 43 F CB 0.237 39.305 39.000 0.113 0.000 1.027 43 F HN -0.053 nan 8.300 nan 0.000 0.497 44 N N 1.624 120.426 118.700 0.171 0.000 2.401 44 N HA 0.063 4.801 4.740 -0.003 0.000 0.255 44 N C 0.199 175.746 175.510 0.063 0.000 1.110 44 N CA 0.003 53.104 53.050 0.085 0.000 0.949 44 N CB 0.692 39.235 38.487 0.093 0.000 1.110 44 N HN 0.440 nan 8.380 nan 0.000 0.490 45 I N 0.794 121.398 120.570 0.057 0.000 3.884 45 I HA 0.472 4.640 4.170 -0.003 0.000 0.330 45 I C 1.074 177.178 176.117 -0.022 0.000 1.451 45 I CA -0.209 61.097 61.300 0.010 0.000 1.165 45 I CB 0.323 38.303 38.000 -0.032 0.000 1.097 45 I HN 0.547 nan 8.210 nan 0.000 0.404 46 G N 1.733 110.516 108.800 -0.028 0.000 2.436 46 G HA2 -0.172 3.786 3.960 -0.003 0.000 0.204 46 G HA3 -0.172 3.786 3.960 -0.003 0.000 0.204 46 G C 0.128 174.959 174.900 -0.113 0.000 1.026 46 G CA -0.203 44.861 45.100 -0.061 0.000 0.658 46 G HN 0.324 nan 8.290 nan 0.000 0.499 47 I N 2.494 122.959 120.570 -0.175 0.000 2.505 47 I HA 0.399 4.567 4.170 -0.003 0.000 0.287 47 I C 1.634 177.589 176.117 -0.270 0.000 1.104 47 I CA 1.723 62.810 61.300 -0.356 0.000 1.387 47 I CB 0.687 38.264 38.000 -0.705 0.000 1.404 47 I HN 1.087 nan 8.210 nan 0.000 0.528 48 G N 4.273 112.947 108.800 -0.210 0.000 2.232 48 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.226 48 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.226 48 G C 1.092 175.975 174.900 -0.028 0.000 0.996 48 G CA 0.341 45.396 45.100 -0.075 0.000 0.626 48 G HN 0.744 nan 8.290 nan 0.000 0.509 49 A N 0.109 122.904 122.820 -0.042 0.000 1.883 49 A HA 0.271 4.590 4.320 -0.003 0.000 0.217 49 A C 2.404 179.980 177.584 -0.012 0.000 1.186 49 A CA 2.093 54.119 52.037 -0.018 0.000 0.624 49 A CB -0.352 18.632 19.000 -0.027 0.000 0.822 49 A HN 0.842 nan 8.150 nan 0.000 0.444 50 L N -2.332 118.877 121.223 -0.024 0.000 2.286 50 L HA 0.168 4.506 4.340 -0.003 0.000 0.203 50 L C 2.250 179.117 176.870 -0.005 0.000 1.068 50 L CA 0.791 55.622 54.840 -0.014 0.000 0.811 50 L CB -0.116 41.931 42.059 -0.020 0.000 0.989 50 L HN 0.467 nan 8.230 nan 0.000 0.467 51 G N -0.864 107.930 108.800 -0.010 0.000 3.575 51 G HA2 0.418 4.376 3.960 -0.003 0.000 0.273 51 G HA3 0.418 4.376 3.960 -0.003 0.000 0.273 51 G C 0.863 175.778 174.900 0.026 0.000 1.053 51 G CA 0.366 45.472 45.100 0.009 0.000 0.803 51 G HN 0.420 nan 8.290 nan 0.000 0.528 52 G N 0.596 109.409 108.800 0.023 0.000 2.581 52 G HA2 -0.323 3.635 3.960 -0.003 0.000 0.291 52 G HA3 -0.323 3.635 3.960 -0.003 0.000 0.291 52 G C 1.026 175.977 174.900 0.085 0.000 1.277 52 G CA 0.369 45.500 45.100 0.052 0.000 0.959 52 G HN 0.760 nan 8.290 nan 0.000 0.554 53 L N 1.902 123.203 121.223 0.131 0.000 2.265 53 L HA 0.218 4.557 4.340 -0.003 0.000 0.215 53 L C 2.990 179.993 176.870 0.221 0.000 1.117 53 L CA 2.894 57.862 54.840 0.215 0.000 0.782 53 L CB -0.826 41.332 42.059 0.166 0.000 0.914 53 L HN 0.945 nan 8.230 nan 0.000 0.441 54 G N -1.153 107.738 108.800 0.152 0.000 2.462 54 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.220 54 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.220 54 G C 1.278 176.280 174.900 0.170 0.000 1.121 54 G CA 0.890 46.096 45.100 0.177 0.000 0.758 54 G HN 0.375 nan 8.290 nan 0.000 0.559 55 D N -0.001 120.445 120.400 0.076 0.000 2.097 55 D HA -0.090 4.548 4.640 -0.003 0.000 0.195 55 D C 2.081 178.375 176.300 -0.011 0.000 0.989 55 D CA 0.650 54.631 54.000 -0.031 0.000 0.827 55 D CB -0.335 40.364 40.800 -0.169 0.000 0.966 55 D HN 0.600 nan 8.370 nan 0.000 0.456 56 W N 0.138 121.477 121.300 0.065 0.000 2.363 56 W HA -0.158 4.500 4.660 -0.003 0.000 0.296 56 W C 2.182 178.763 176.519 0.104 0.000 1.212 56 W CA 0.089 57.467 57.345 0.055 0.000 1.260 56 W CB -0.386 29.086 29.460 0.020 0.000 1.131 56 W HN -0.076 nan 8.180 nan 0.000 0.530 57 F N 0.958 121.053 119.950 0.242 0.000 2.146 57 F HA -0.099 4.427 4.527 -0.003 0.000 0.298 57 F C 2.270 178.151 175.800 0.136 0.000 1.096 57 F CA 1.703 59.797 58.000 0.156 0.000 1.275 57 F CB -0.971 38.093 39.000 0.107 0.000 1.008 57 F HN -0.155 nan 8.300 nan 0.000 0.480 58 A N 1.136 123.997 122.820 0.067 0.000 1.884 58 A HA -0.240 4.078 4.320 -0.003 0.000 0.219 58 A C 2.351 179.907 177.584 -0.046 0.000 1.197 58 A CA 2.433 54.446 52.037 -0.040 0.000 0.637 58 A CB -1.376 17.639 19.000 0.024 0.000 0.827 58 A HN 0.498 nan 8.150 nan 0.000 0.450 59 I N -0.536 120.064 120.570 0.050 0.000 2.179 59 I HA -0.214 3.954 4.170 -0.003 0.000 0.242 59 I C 2.740 179.002 176.117 0.241 0.000 1.088 59 I CA 1.196 62.581 61.300 0.143 0.000 1.357 59 I CB -0.764 37.351 38.000 0.191 0.000 1.051 59 I HN 0.423 nan 8.210 nan 0.000 0.409 60 G N 0.674 109.578 108.800 0.173 0.000 2.450 60 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.220 60 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.220 60 G C 1.629 176.539 174.900 0.016 0.000 1.130 60 G CA 0.619 45.780 45.100 0.102 0.000 0.760 60 G HN 0.148 nan 8.290 nan 0.000 0.557 61 M N 0.826 120.308 119.600 -0.196 0.000 2.288 61 M HA 0.221 4.699 4.480 -0.003 0.000 0.266 61 M C 3.005 179.268 176.300 -0.061 0.000 1.072 61 M CA 0.836 55.994 55.300 -0.237 0.000 1.132 61 M CB -1.152 31.147 32.600 -0.502 0.000 1.386 61 M HN 0.299 nan 8.290 nan 0.000 0.432 62 A N 0.155 122.966 122.820 -0.014 0.000 1.892 62 A HA -0.207 4.111 4.320 -0.003 0.000 0.218 62 A C 2.087 179.678 177.584 0.011 0.000 1.188 62 A CA 1.690 53.733 52.037 0.009 0.000 0.631 62 A CB -1.104 17.896 19.000 0.000 0.000 0.822 62 A HN 0.350 nan 8.150 nan 0.000 0.447 63 F N -0.052 119.890 119.950 -0.014 0.000 2.051 63 F HA -0.120 4.406 4.527 -0.003 0.000 0.296 63 F C 2.878 178.665 175.800 -0.022 0.000 1.122 63 F CA 1.485 59.481 58.000 -0.007 0.000 1.201 63 F CB -0.594 38.403 39.000 -0.006 0.000 0.978 63 F HN 0.266 nan 8.300 nan 0.000 0.472 64 A N 0.095 123.024 122.820 0.181 0.000 1.883 64 A HA -0.170 4.148 4.320 -0.003 0.000 0.217 64 A C 2.186 179.801 177.584 0.052 0.000 1.186 64 A CA 1.775 53.867 52.037 0.091 0.000 0.624 64 A CB -1.193 17.834 19.000 0.046 0.000 0.822 64 A HN 0.408 nan 8.150 nan 0.000 0.444 65 L N -1.003 120.232 121.223 0.020 0.000 2.156 65 L HA -0.094 4.244 4.340 -0.003 0.000 0.208 65 L C 3.012 179.862 176.870 -0.034 0.000 1.095 65 L CA 0.758 55.598 54.840 -0.000 0.000 0.770 65 L CB -0.502 41.545 42.059 -0.019 0.000 0.914 65 L HN 0.433 nan 8.230 nan 0.000 0.439 66 A N 0.627 123.408 122.820 -0.065 0.000 1.873 66 A HA -0.157 4.161 4.320 -0.003 0.000 0.215 66 A C 2.227 179.778 177.584 -0.056 0.000 1.186 66 A CA 1.384 53.341 52.037 -0.132 0.000 0.616 66 A CB -0.619 18.287 19.000 -0.157 0.000 0.823 66 A HN 0.286 nan 8.150 nan 0.000 0.442 67 I N -0.059 120.515 120.570 0.006 0.000 2.151 67 I HA -0.346 3.822 4.170 -0.003 0.000 0.243 67 I C 2.990 179.105 176.117 -0.003 0.000 1.080 67 I CA 1.250 62.563 61.300 0.022 0.000 1.339 67 I CB -0.326 37.708 38.000 0.057 0.000 1.039 67 I HN 0.377 nan 8.210 nan 0.000 0.409 68 A N 0.621 123.450 122.820 0.016 0.000 1.858 68 A HA -0.202 4.116 4.320 -0.003 0.000 0.216 68 A C 2.571 180.216 177.584 0.103 0.000 1.190 68 A CA 1.982 54.044 52.037 0.040 0.000 0.617 68 A CB -1.077 18.004 19.000 0.135 0.000 0.827 68 A HN 0.438 nan 8.150 nan 0.000 0.443 69 A N -0.585 122.285 122.820 0.083 0.000 1.903 69 A HA -0.117 4.201 4.320 -0.003 0.000 0.219 69 A C 2.274 179.888 177.584 0.050 0.000 1.191 69 A CA 2.176 54.254 52.037 0.067 0.000 0.638 69 A CB -1.125 17.849 19.000 -0.043 0.000 0.823 69 A HN 0.457 nan 8.150 nan 0.000 0.451 70 V N 0.164 120.080 119.914 0.005 0.000 2.261 70 V HA -0.281 3.838 4.120 -0.003 0.000 0.246 70 V C 2.448 178.539 176.094 -0.004 0.000 1.047 70 V CA 2.066 64.368 62.300 0.002 0.000 1.015 70 V CB -0.685 31.138 31.823 -0.000 0.000 0.642 70 V HN 0.589 nan 8.190 nan 0.000 0.446 71 I N -1.108 119.430 120.570 -0.053 0.000 2.127 71 I HA -0.308 3.860 4.170 -0.003 0.000 0.241 71 I C 2.456 178.507 176.117 -0.110 0.000 1.075 71 I CA 2.044 63.270 61.300 -0.123 0.000 1.334 71 I CB -0.562 37.286 38.000 -0.252 0.000 1.040 71 I HN 0.266 nan 8.210 nan 0.000 0.405 72 Y N 1.197 121.491 120.300 -0.011 0.000 2.315 72 Y HA -0.235 4.312 4.550 -0.004 0.000 0.288 72 Y C 2.933 178.826 175.900 -0.013 0.000 1.154 72 Y CA 1.543 59.633 58.100 -0.017 0.000 1.229 72 Y CB -0.605 37.837 38.460 -0.030 0.000 0.980 72 Y HN 0.324 nan 8.280 nan 0.000 0.540 73 S N -2.131 113.643 115.700 0.124 0.000 2.460 73 S HA 0.038 4.507 4.470 -0.003 0.000 0.226 73 S C 1.435 176.065 174.600 0.049 0.000 1.057 73 S CA 0.511 58.755 58.200 0.072 0.000 0.948 73 S CB -0.329 62.899 63.200 0.047 0.000 0.822 73 S HN 0.218 nan 8.310 nan 0.000 0.512 74 L N 1.498 122.743 121.223 0.038 0.000 2.672 74 L HA 0.504 4.843 4.340 -0.003 0.000 0.236 74 L C 2.347 179.239 176.870 0.037 0.000 1.092 74 L CA 0.657 55.516 54.840 0.032 0.000 0.887 74 L CB -0.673 41.399 42.059 0.022 0.000 1.168 74 L HN 0.428 nan 8.230 nan 0.000 0.502 75 G N -0.066 108.750 108.800 0.026 0.000 2.469 75 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.219 75 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.219 75 G C 1.751 176.683 174.900 0.055 0.000 1.150 75 G CA 0.745 45.863 45.100 0.030 0.000 0.763 75 G HN 0.276 nan 8.290 nan 0.000 0.561 76 R N -0.505 120.025 120.500 0.049 0.000 2.200 76 R HA 0.024 4.362 4.340 -0.003 0.000 0.234 76 R C 2.242 178.583 176.300 0.069 0.000 1.127 76 R CA 0.889 57.023 56.100 0.058 0.000 0.989 76 R CB -0.190 30.141 30.300 0.052 0.000 0.869 76 R HN 0.461 nan 8.270 nan 0.000 0.459 77 I N -1.360 119.253 120.570 0.071 0.000 2.726 77 I HA -0.133 4.036 4.170 -0.003 0.000 0.243 77 I C 2.096 178.279 176.117 0.111 0.000 1.082 77 I CA 0.908 62.254 61.300 0.078 0.000 1.447 77 I CB 0.059 38.093 38.000 0.057 0.000 1.250 77 I HN 0.080 nan 8.210 nan 0.000 0.453 78 S N -0.344 115.420 115.700 0.108 0.000 2.503 78 S HA 0.293 4.761 4.470 -0.003 0.000 0.215 78 S C 1.586 176.347 174.600 0.268 0.000 1.003 78 S CA 0.482 58.774 58.200 0.154 0.000 0.910 78 S CB 0.897 64.087 63.200 -0.017 0.000 0.790 78 S HN 0.624 nan 8.310 nan 0.000 0.514 79 G N 1.142 110.079 108.800 0.227 0.000 2.232 79 G HA2 0.087 4.045 3.960 -0.003 0.000 0.226 79 G HA3 0.087 4.045 3.960 -0.003 0.000 0.226 79 G C 0.589 175.639 174.900 0.250 0.000 0.996 79 G CA 0.164 45.441 45.100 0.295 0.000 0.626 79 G HN 1.803 nan 8.290 nan 0.000 0.509 80 A N -0.590 122.346 122.820 0.193 0.000 2.667 80 A HA -0.241 4.078 4.320 -0.003 0.000 0.298 80 A C 1.067 178.734 177.584 0.138 0.000 1.483 80 A CA 2.097 54.196 52.037 0.103 0.000 0.738 80 A CB -2.407 16.610 19.000 0.028 0.000 1.067 80 A HN 1.207 nan 8.150 nan 0.000 0.451 81 H N 0.462 119.519 119.070 -0.022 0.000 2.333 81 H HA -0.024 4.530 4.556 -0.003 0.000 0.302 81 H C 1.842 177.156 175.328 -0.024 0.000 1.075 81 H CA 1.031 57.068 56.048 -0.019 0.000 1.348 81 H CB -0.138 29.635 29.762 0.018 0.000 1.393 81 H HN 1.442 nan 8.280 nan 0.000 0.509 82 I N 0.152 120.777 120.570 0.092 0.000 5.253 82 I HA -0.331 3.837 4.170 -0.003 0.000 0.148 82 I C -0.523 175.631 176.117 0.062 0.000 1.456 82 I CA 0.827 62.151 61.300 0.041 0.000 2.570 82 I CB -1.488 36.533 38.000 0.035 0.000 2.585 82 I HN 0.314 nan 8.210 nan 0.000 0.337 83 N N 0.467 119.223 118.700 0.093 0.000 2.718 83 N HA 0.331 5.069 4.740 -0.003 0.000 0.260 83 N C -2.468 173.119 175.510 0.129 0.000 1.089 83 N CA -1.367 51.739 53.050 0.092 0.000 1.021 83 N CB 1.926 40.451 38.487 0.062 0.000 1.618 83 N HN -0.268 nan 8.380 nan 0.000 0.554 84 P HA 0.051 nan 4.420 nan 0.000 0.219 84 P C 1.070 178.452 177.300 0.136 0.000 1.150 84 P CA 1.189 64.392 63.100 0.172 0.000 0.814 84 P CB 0.302 32.148 31.700 0.244 0.000 0.787 85 A N -0.379 122.509 122.820 0.113 0.000 1.940 85 A HA -0.170 4.148 4.320 -0.003 0.000 0.219 85 A C 2.284 179.922 177.584 0.089 0.000 1.176 85 A CA 1.866 53.961 52.037 0.097 0.000 0.631 85 A CB -1.767 17.279 19.000 0.077 0.000 0.814 85 A HN 0.030 nan 8.150 nan 0.000 0.446 86 V N -0.465 119.486 119.914 0.061 0.000 2.261 86 V HA -0.230 3.888 4.120 -0.003 0.000 0.246 86 V C 2.732 178.843 176.094 0.029 0.000 1.047 86 V CA 2.481 64.782 62.300 0.003 0.000 1.015 86 V CB -1.415 30.363 31.823 -0.076 0.000 0.642 86 V HN 0.591 nan 8.190 nan 0.000 0.446 87 T N 0.429 115.056 114.554 0.122 0.000 2.665 87 T HA -0.186 4.162 4.350 -0.003 0.000 0.268 87 T C 1.818 176.630 174.700 0.187 0.000 1.035 87 T CA 2.027 64.207 62.100 0.134 0.000 1.151 87 T CB -0.345 68.602 68.868 0.132 0.000 0.862 87 T HN 0.344 nan 8.240 nan 0.000 0.438 88 I N 1.141 121.826 120.570 0.191 0.000 2.252 88 I HA -0.153 4.015 4.170 -0.003 0.000 0.245 88 I C 2.860 179.198 176.117 0.369 0.000 1.102 88 I CA 1.038 62.496 61.300 0.264 0.000 1.385 88 I CB -0.441 37.664 38.000 0.173 0.000 1.064 88 I HN 0.189 nan 8.210 nan 0.000 0.414 89 A N 0.810 123.777 122.820 0.245 0.000 1.877 89 A HA -0.160 4.158 4.320 -0.003 0.000 0.216 89 A C 2.294 180.002 177.584 0.206 0.000 1.186 89 A CA 1.454 53.627 52.037 0.227 0.000 0.620 89 A CB -0.867 18.214 19.000 0.134 0.000 0.822 89 A HN 0.378 nan 8.150 nan 0.000 0.443 90 L N -2.517 118.801 121.223 0.158 0.000 2.141 90 L HA -0.174 4.164 4.340 -0.003 0.000 0.209 90 L C 2.482 179.496 176.870 0.241 0.000 1.094 90 L CA 1.415 56.332 54.840 0.128 0.000 0.763 90 L CB -0.422 41.675 42.059 0.063 0.000 0.908 90 L HN 0.795 nan 8.230 nan 0.000 0.437 91 W N 1.065 122.477 121.300 0.187 0.000 2.358 91 W HA -0.246 4.412 4.660 -0.003 0.000 0.303 91 W C 2.787 179.409 176.519 0.171 0.000 1.208 91 W CA 1.620 59.093 57.345 0.213 0.000 1.274 91 W CB -0.279 29.319 29.460 0.230 0.000 1.138 91 W HN 0.200 nan 8.180 nan 0.000 0.515 92 S N -0.118 115.670 115.700 0.147 0.000 2.500 92 S HA -0.143 4.325 4.470 -0.003 0.000 0.239 92 S C 1.491 176.091 174.600 -0.000 0.000 0.989 92 S CA 1.405 59.611 58.200 0.010 0.000 0.951 92 S CB -0.791 62.683 63.200 0.458 0.000 0.759 92 S HN 0.430 nan 8.310 nan 0.000 0.523 93 I N 0.666 121.152 120.570 -0.140 0.000 3.956 93 I HA 0.288 4.456 4.170 -0.003 0.000 0.333 93 I C 1.625 177.592 176.117 -0.249 0.000 1.302 93 I CA 0.281 61.389 61.300 -0.320 0.000 1.122 93 I CB -0.248 37.578 38.000 -0.290 0.000 1.013 93 I HN 0.484 nan 8.210 nan 0.000 0.405 94 G N 2.070 110.732 108.800 -0.229 0.000 2.176 94 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.252 94 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.252 94 G C 0.856 175.718 174.900 -0.063 0.000 1.024 94 G CA -0.055 44.942 45.100 -0.172 0.000 0.755 94 G HN 0.238 nan 8.290 nan 0.000 0.507 95 R N -1.424 119.077 120.500 0.002 0.000 2.312 95 R HA 0.359 4.697 4.340 -0.003 0.000 0.205 95 R C 0.082 176.516 176.300 0.223 0.000 0.904 95 R CA 0.083 56.224 56.100 0.069 0.000 1.052 95 R CB 0.182 30.506 30.300 0.039 0.000 1.014 95 R HN 0.485 nan 8.270 nan 0.000 0.503 96 F N 2.094 122.079 119.950 0.058 0.000 2.569 96 F HA 0.442 4.967 4.527 -0.003 0.000 0.312 96 F C -2.361 173.536 175.800 0.161 0.000 1.109 96 F CA -3.037 55.022 58.000 0.099 0.000 0.919 96 F CB 2.011 41.102 39.000 0.152 0.000 1.211 96 F HN -0.183 nan 8.300 nan 0.000 0.446 97 P HA 0.155 nan 4.420 nan 0.000 0.271 97 P C 0.462 177.688 177.300 -0.123 0.000 1.220 97 P CA 0.234 63.160 63.100 -0.291 0.000 0.768 97 P CB 1.119 32.560 31.700 -0.432 0.000 0.848 98 G N 3.640 112.567 108.800 0.211 0.000 2.450 98 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.220 98 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.220 98 G C 1.569 176.440 174.900 -0.049 0.000 1.130 98 G CA 0.101 45.306 45.100 0.175 0.000 0.760 98 G HN 0.490 nan 8.290 nan 0.000 0.557 99 R N 0.378 120.844 120.500 -0.057 0.000 2.193 99 R HA -0.030 4.308 4.340 -0.003 0.000 0.229 99 R C 1.742 177.991 176.300 -0.087 0.000 1.110 99 R CA 1.208 57.266 56.100 -0.070 0.000 0.988 99 R CB -0.050 30.212 30.300 -0.063 0.000 0.871 99 R HN 0.441 nan 8.270 nan 0.000 0.458 100 E N -0.917 119.180 120.200 -0.172 0.000 2.498 100 E HA 0.009 4.357 4.350 -0.003 0.000 0.203 100 E C 1.515 178.192 176.600 0.128 0.000 1.013 100 E CA -0.129 56.198 56.400 -0.122 0.000 0.927 100 E CB 0.800 30.210 29.700 -0.484 0.000 1.012 100 E HN 0.081 nan 8.360 nan 0.000 0.482 101 V N 0.462 120.443 119.914 0.111 0.000 2.307 101 V HA -0.207 3.911 4.120 -0.003 0.000 0.245 101 V C 2.217 178.373 176.094 0.103 0.000 1.045 101 V CA 1.192 63.593 62.300 0.168 0.000 1.024 101 V CB -0.339 31.437 31.823 -0.079 0.000 0.651 101 V HN 0.136 nan 8.190 nan 0.000 0.449 102 V N 0.474 120.400 119.914 0.019 0.000 2.295 102 V HA -0.126 3.993 4.120 -0.003 0.000 0.246 102 V C 0.173 176.328 176.094 0.101 0.000 1.049 102 V CA 2.492 64.799 62.300 0.011 0.000 1.024 102 V CB -1.474 30.327 31.823 -0.037 0.000 0.648 102 V HN 0.503 nan 8.190 nan 0.000 0.447 103 P HA -0.171 nan 4.420 nan 0.000 0.216 103 P C 1.427 178.984 177.300 0.429 0.000 1.150 103 P CA 1.620 64.911 63.100 0.318 0.000 0.837 103 P CB -0.093 31.790 31.700 0.305 0.000 0.786 104 Y N -0.718 119.675 120.300 0.156 0.000 2.145 104 Y HA -0.162 4.386 4.550 -0.003 0.000 0.286 104 Y C 2.340 178.236 175.900 -0.005 0.000 1.145 104 Y CA 0.712 58.840 58.100 0.047 0.000 1.148 104 Y CB -0.508 37.958 38.460 0.009 0.000 0.981 104 Y HN -0.177 nan 8.280 nan 0.000 0.507 105 I N -1.117 119.554 120.570 0.170 0.000 2.286 105 I HA -0.306 3.862 4.170 -0.003 0.000 0.248 105 I C 2.114 178.249 176.117 0.031 0.000 1.115 105 I CA 0.903 62.259 61.300 0.093 0.000 1.392 105 I CB -0.489 37.512 38.000 0.001 0.000 1.065 105 I HN 0.074 nan 8.210 nan 0.000 0.418 106 V N 1.116 121.031 119.914 0.002 0.000 2.343 106 V HA -0.308 3.810 4.120 -0.003 0.000 0.247 106 V C 2.751 178.860 176.094 0.025 0.000 1.051 106 V CA 2.029 64.345 62.300 0.028 0.000 1.036 106 V CB -0.943 30.972 31.823 0.154 0.000 0.654 106 V HN 0.503 nan 8.190 nan 0.000 0.451 107 A N -0.867 121.817 122.820 -0.226 0.000 1.908 107 A HA -0.319 3.999 4.320 -0.003 0.000 0.218 107 A C 2.153 179.543 177.584 -0.325 0.000 1.181 107 A CA 2.158 53.713 52.037 -0.803 0.000 0.627 107 A CB -0.487 17.675 19.000 -1.397 0.000 0.818 107 A HN 0.629 nan 8.150 nan 0.000 0.445 108 Q N -1.369 118.352 119.800 -0.130 0.000 2.020 108 Q HA -0.118 4.220 4.340 -0.003 0.000 0.202 108 Q C 1.860 177.926 176.000 0.109 0.000 0.982 108 Q CA 1.825 57.636 55.803 0.013 0.000 0.838 108 Q CB -0.330 28.467 28.738 0.100 0.000 0.899 108 Q HN 0.751 nan 8.270 nan 0.000 0.423 109 F N 0.322 120.211 119.950 -0.101 0.000 2.102 109 F HA -0.221 4.304 4.527 -0.003 0.000 0.298 109 F C 2.106 177.908 175.800 0.003 0.000 1.105 109 F CA 0.834 58.736 58.000 -0.163 0.000 1.239 109 F CB -0.078 38.665 39.000 -0.429 0.000 0.991 109 F HN 0.057 nan 8.300 nan 0.000 0.474 110 I N -0.312 120.374 120.570 0.194 0.000 2.208 110 I HA -0.271 3.897 4.170 -0.003 0.000 0.245 110 I C 2.742 178.965 176.117 0.176 0.000 1.097 110 I CA 1.549 62.961 61.300 0.186 0.000 1.363 110 I CB -1.122 36.969 38.000 0.152 0.000 1.051 110 I HN 0.203 nan 8.210 nan 0.000 0.413 111 G N 0.328 109.198 108.800 0.116 0.000 2.422 111 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.218 111 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.218 111 G C 1.851 176.895 174.900 0.240 0.000 1.146 111 G CA 0.807 46.008 45.100 0.170 0.000 0.769 111 G HN 0.497 nan 8.290 nan 0.000 0.547 112 A N 1.181 124.108 122.820 0.178 0.000 1.898 112 A HA 0.303 4.622 4.320 -0.003 0.000 0.216 112 A C 2.818 180.532 177.584 0.215 0.000 1.181 112 A CA 2.180 54.314 52.037 0.162 0.000 0.620 112 A CB -0.789 18.276 19.000 0.109 0.000 0.819 112 A HN 0.753 nan 8.150 nan 0.000 0.442 113 A N -0.707 122.296 122.820 0.306 0.000 1.902 113 A HA -0.014 4.305 4.320 -0.003 0.000 0.217 113 A C 2.042 179.769 177.584 0.237 0.000 1.181 113 A CA 1.689 53.897 52.037 0.285 0.000 0.623 113 A CB -0.546 18.687 19.000 0.387 0.000 0.818 113 A HN 0.396 nan 8.150 nan 0.000 0.443 114 L N -0.152 121.240 121.223 0.283 0.000 2.046 114 L HA -0.071 4.268 4.340 -0.003 0.000 0.208 114 L C 2.721 179.887 176.870 0.494 0.000 1.077 114 L CA 1.992 57.038 54.840 0.343 0.000 0.747 114 L CB -1.111 41.140 42.059 0.319 0.000 0.896 114 L HN 0.398 nan 8.230 nan 0.000 0.432 115 G N -2.425 106.659 108.800 0.474 0.000 2.402 115 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.216 115 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.216 115 G C 1.856 176.817 174.900 0.102 0.000 1.162 115 G CA 0.964 46.151 45.100 0.145 0.000 0.777 115 G HN 0.386 nan 8.290 nan 0.000 0.539 116 S N -0.256 115.482 115.700 0.063 0.000 2.355 116 S HA -0.038 4.430 4.470 -0.003 0.000 0.222 116 S C 2.399 177.031 174.600 0.053 0.000 1.031 116 S CA 0.991 59.184 58.200 -0.012 0.000 0.993 116 S CB -0.262 62.924 63.200 -0.022 0.000 0.859 116 S HN 0.175 nan 8.310 nan 0.000 0.453 117 L N 1.547 122.836 121.223 0.110 0.000 2.012 117 L HA -0.058 4.281 4.340 -0.003 0.000 0.210 117 L C 2.306 179.263 176.870 0.145 0.000 1.073 117 L CA 1.267 56.175 54.840 0.115 0.000 0.748 117 L CB -0.552 41.585 42.059 0.130 0.000 0.891 117 L HN 0.322 nan 8.230 nan 0.000 0.431 118 L N -1.800 119.572 121.223 0.248 0.000 2.017 118 L HA -0.263 4.075 4.340 -0.003 0.000 0.208 118 L C 2.473 179.495 176.870 0.253 0.000 1.073 118 L CA 1.836 56.870 54.840 0.323 0.000 0.745 118 L CB -1.152 41.252 42.059 0.574 0.000 0.894 118 L HN 0.261 nan 8.230 nan 0.000 0.432 119 F N 0.253 120.145 119.950 -0.098 0.000 2.095 119 F HA -0.312 4.213 4.527 -0.003 0.000 0.298 119 F C 2.431 178.074 175.800 -0.262 0.000 1.104 119 F CA 1.516 59.180 58.000 -0.561 0.000 1.232 119 F CB -0.238 38.180 39.000 -0.970 0.000 0.987 119 F HN 0.052 nan 8.300 nan 0.000 0.475 120 L N 0.954 122.210 121.223 0.055 0.000 1.990 120 L HA -0.189 4.149 4.340 -0.003 0.000 0.213 120 L C 2.457 179.294 176.870 -0.054 0.000 1.072 120 L CA 2.324 57.171 54.840 0.012 0.000 0.755 120 L CB -1.604 40.471 42.059 0.026 0.000 0.889 120 L HN 0.173 nan 8.230 nan 0.000 0.432 121 A N -1.326 121.482 122.820 -0.019 0.000 1.883 121 A HA -0.272 4.047 4.320 -0.003 0.000 0.217 121 A C 2.436 179.978 177.584 -0.069 0.000 1.186 121 A CA 1.985 54.011 52.037 -0.020 0.000 0.624 121 A CB -1.576 17.441 19.000 0.028 0.000 0.822 121 A HN 0.668 nan 8.150 nan 0.000 0.444 122 C N -1.569 117.663 119.300 -0.114 0.000 2.413 122 C HA -0.061 4.397 4.460 -0.003 0.000 0.276 122 C C 2.748 177.595 174.990 -0.238 0.000 1.248 122 C CA 1.382 60.296 59.018 -0.174 0.000 1.742 122 C CB -1.046 26.556 27.740 -0.230 0.000 2.017 122 C HN 0.472 nan 8.230 nan 0.000 0.481 123 V N -0.931 118.791 119.914 -0.321 0.000 2.581 123 V HA 0.431 4.549 4.120 -0.003 0.000 0.240 123 V C 1.105 177.111 176.094 -0.147 0.000 1.054 123 V CA 1.474 63.607 62.300 -0.278 0.000 1.076 123 V CB -0.705 30.897 31.823 -0.369 0.000 0.748 123 V HN 0.733 nan 8.190 nan 0.000 0.474 124 G N -0.458 108.274 108.800 -0.113 0.000 2.355 124 G HA2 0.008 3.966 3.960 -0.003 0.000 0.619 124 G HA3 0.008 3.966 3.960 -0.003 0.000 0.619 124 G C -2.614 172.256 174.900 -0.050 0.000 1.337 124 G CA -0.203 44.856 45.100 -0.067 0.000 0.993 124 G HN 0.052 nan 8.290 nan 0.000 0.599 125 P HA -0.007 nan 4.420 nan 0.000 0.218 125 P C 2.260 179.541 177.300 -0.032 0.000 1.148 125 P CA 2.636 65.718 63.100 -0.031 0.000 0.822 125 P CB -0.037 31.647 31.700 -0.027 0.000 0.784 126 A N 0.606 123.406 122.820 -0.034 0.000 1.971 126 A HA -0.271 4.047 4.320 -0.003 0.000 0.222 126 A C 2.366 179.933 177.584 -0.028 0.000 1.182 126 A CA 2.508 54.525 52.037 -0.033 0.000 0.649 126 A CB -1.698 17.280 19.000 -0.036 0.000 0.818 126 A HN 0.236 nan 8.150 nan 0.000 0.458 127 A N -0.929 121.882 122.820 -0.015 0.000 1.986 127 A HA 0.074 4.392 4.320 -0.003 0.000 0.220 127 A C 2.354 179.932 177.584 -0.010 0.000 1.171 127 A CA 2.544 54.596 52.037 0.025 0.000 0.640 127 A CB -0.707 18.339 19.000 0.076 0.000 0.811 127 A HN 1.163 nan 8.150 nan 0.000 0.451 128 A N -1.230 121.571 122.820 -0.031 0.000 1.909 128 A HA 0.140 4.458 4.320 -0.003 0.000 0.210 128 A C 2.337 179.883 177.584 -0.064 0.000 1.273 128 A CA 1.690 53.693 52.037 -0.056 0.000 0.654 128 A CB -1.071 17.897 19.000 -0.053 0.000 0.945 128 A HN 0.668 nan 8.150 nan 0.000 0.471 129 T N -1.933 112.590 114.554 -0.052 0.000 2.833 129 T HA -0.081 4.267 4.350 -0.003 0.000 0.269 129 T C 1.518 176.185 174.700 -0.055 0.000 1.054 129 T CA 1.850 63.919 62.100 -0.053 0.000 1.135 129 T CB -0.366 68.477 68.868 -0.042 0.000 0.869 129 T HN 0.092 nan 8.240 nan 0.000 0.466 130 V N 0.526 120.410 119.914 -0.051 0.000 2.922 130 V HA 0.388 4.506 4.120 -0.003 0.000 0.242 130 V C 2.796 178.852 176.094 -0.063 0.000 1.094 130 V CA 0.858 63.127 62.300 -0.053 0.000 1.106 130 V CB -0.505 31.292 31.823 -0.043 0.000 0.799 130 V HN 0.582 nan 8.190 nan 0.000 0.474 131 G N -0.401 108.363 108.800 -0.061 0.000 2.744 131 G HA2 0.333 4.291 3.960 -0.003 0.000 0.211 131 G HA3 0.333 4.291 3.960 -0.003 0.000 0.211 131 G C 1.367 176.208 174.900 -0.097 0.000 1.146 131 G CA 0.675 45.730 45.100 -0.074 0.000 0.787 131 G HN 0.904 nan 8.290 nan 0.000 0.534 132 G N 0.546 109.287 108.800 -0.098 0.000 2.168 132 G HA2 -0.303 3.655 3.960 -0.003 0.000 0.257 132 G HA3 -0.303 3.655 3.960 -0.003 0.000 0.257 132 G C 0.868 175.690 174.900 -0.130 0.000 0.997 132 G CA 0.293 45.321 45.100 -0.121 0.000 0.708 132 G HN 1.116 nan 8.290 nan 0.000 0.520 133 L N -2.474 118.675 121.223 -0.124 0.000 3.970 133 L HA -0.261 4.077 4.340 -0.003 0.000 0.425 133 L C 1.990 178.744 176.870 -0.193 0.000 1.162 133 L CA 0.955 55.699 54.840 -0.160 0.000 0.968 133 L CB -1.499 40.481 42.059 -0.131 0.000 1.896 133 L HN 1.983 nan 8.230 nan 0.000 1.006 134 G N -1.050 107.653 108.800 -0.162 0.000 2.225 134 G HA2 -0.155 3.803 3.960 -0.003 0.000 0.267 134 G HA3 -0.155 3.803 3.960 -0.003 0.000 0.267 134 G C 0.512 175.383 174.900 -0.049 0.000 1.024 134 G CA 0.596 45.630 45.100 -0.110 0.000 0.784 134 G HN 1.250 nan 8.290 nan 0.000 0.507 135 A N 0.075 122.860 122.820 -0.059 0.000 2.445 135 A HA 0.671 4.989 4.320 -0.003 0.000 0.242 135 A C 1.060 178.650 177.584 0.010 0.000 1.075 135 A CA 0.982 53.025 52.037 0.010 0.000 0.777 135 A CB 0.255 19.246 19.000 -0.016 0.000 1.013 135 A HN 1.654 nan 8.150 nan 0.000 0.493 136 T N -0.609 113.932 114.554 -0.022 0.000 2.882 136 T HA 0.720 5.068 4.350 -0.003 0.000 0.287 136 T C -0.165 174.507 174.700 -0.046 0.000 0.992 136 T CA 0.072 62.080 62.100 -0.153 0.000 1.076 136 T CB 1.396 69.899 68.868 -0.608 0.000 0.961 136 T HN 2.029 nan 8.240 nan 0.000 0.490 137 A N 2.828 125.682 122.820 0.057 0.000 2.599 137 A HA 0.727 5.045 4.320 -0.003 0.000 0.294 137 A C -3.184 174.406 177.584 0.009 0.000 1.055 137 A CA -1.662 50.379 52.037 0.006 0.000 0.683 137 A CB 0.414 19.166 19.000 -0.414 0.000 1.278 137 A HN 0.621 nan 8.150 nan 0.000 0.412 138 P HA 0.377 nan 4.420 nan 0.000 0.269 138 P C -0.731 176.614 177.300 0.075 0.000 1.211 138 P CA 0.380 63.554 63.100 0.124 0.000 0.781 138 P CB 0.131 31.882 31.700 0.086 0.000 0.877 139 F N 1.061 121.038 119.950 0.044 0.000 2.450 139 F HA 0.394 4.919 4.527 -0.002 0.000 0.328 139 F C -1.612 174.273 175.800 0.141 0.000 1.068 139 F CA -2.355 55.677 58.000 0.053 0.000 1.007 139 F CB -0.288 38.707 39.000 -0.008 0.000 1.251 139 F HN 0.168 nan 8.300 nan 0.000 0.492 140 P HA 0.091 nan 4.420 nan 0.000 0.255 140 P C 0.400 177.891 177.300 0.317 0.000 1.161 140 P CA 1.214 64.482 63.100 0.280 0.000 0.768 140 P CB -0.130 31.752 31.700 0.303 0.000 0.746 141 G N 3.103 112.013 108.800 0.185 0.000 2.132 141 G HA2 -0.183 3.775 3.960 -0.003 0.000 0.228 141 G HA3 -0.183 3.775 3.960 -0.003 0.000 0.228 141 G C -0.084 174.884 174.900 0.114 0.000 1.000 141 G CA -0.590 44.580 45.100 0.118 0.000 0.693 141 G HN 0.487 nan 8.290 nan 0.000 0.515 142 I N 1.594 122.256 120.570 0.153 0.000 2.411 142 I HA 0.472 4.640 4.170 -0.003 0.000 0.284 142 I C 1.167 177.352 176.117 0.112 0.000 1.012 142 I CA -0.344 61.035 61.300 0.131 0.000 1.119 142 I CB 0.795 38.910 38.000 0.193 0.000 1.261 142 I HN 0.150 nan 8.210 nan 0.000 0.448 143 G N 4.896 113.729 108.800 0.055 0.000 2.651 143 G HA2 0.092 4.050 3.960 -0.003 0.000 0.260 143 G HA3 0.092 4.050 3.960 -0.003 0.000 0.260 143 G C 0.730 175.662 174.900 0.053 0.000 1.216 143 G CA -0.150 44.975 45.100 0.041 0.000 0.913 143 G HN 0.693 nan 8.290 nan 0.000 0.535 144 Y N -1.237 119.107 120.300 0.075 0.000 2.242 144 Y HA 0.062 4.611 4.550 -0.003 0.000 0.291 144 Y C 2.430 178.342 175.900 0.019 0.000 1.137 144 Y CA 1.003 59.138 58.100 0.058 0.000 1.181 144 Y CB -0.810 37.688 38.460 0.065 0.000 0.989 144 Y HN 0.432 nan 8.280 nan 0.000 0.527 145 G N 0.644 109.051 108.800 -0.655 0.000 2.491 145 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.218 145 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.218 145 G C 1.408 176.207 174.900 -0.168 0.000 1.180 145 G CA 1.279 46.130 45.100 -0.414 0.000 0.774 145 G HN 0.582 nan 8.290 nan 0.000 0.562 146 Q N 0.240 119.956 119.800 -0.139 0.000 2.172 146 Q HA 0.199 4.537 4.340 -0.003 0.000 0.200 146 Q C 2.926 178.905 176.000 -0.035 0.000 0.964 146 Q CA 0.962 56.722 55.803 -0.071 0.000 0.855 146 Q CB -0.217 28.491 28.738 -0.050 0.000 0.918 146 Q HN 0.466 nan 8.270 nan 0.000 0.444 147 A N 1.633 124.445 122.820 -0.012 0.000 1.902 147 A HA -0.177 4.141 4.320 -0.003 0.000 0.217 147 A C 2.201 179.752 177.584 -0.055 0.000 1.181 147 A CA 1.521 53.556 52.037 -0.003 0.000 0.623 147 A CB -0.754 18.263 19.000 0.028 0.000 0.818 147 A HN 0.519 nan 8.150 nan 0.000 0.443 148 I N -2.714 117.825 120.570 -0.051 0.000 2.353 148 I HA -0.079 4.090 4.170 -0.003 0.000 0.248 148 I C 2.164 178.256 176.117 -0.042 0.000 1.119 148 I CA 1.312 62.575 61.300 -0.063 0.000 1.417 148 I CB -0.389 37.595 38.000 -0.027 0.000 1.078 148 I HN 0.192 nan 8.210 nan 0.000 0.421 149 L N 1.754 122.952 121.223 -0.040 0.000 2.056 149 L HA -0.137 4.201 4.340 -0.003 0.000 0.207 149 L C 2.732 179.581 176.870 -0.036 0.000 1.078 149 L CA 2.631 57.445 54.840 -0.043 0.000 0.749 149 L CB -0.960 41.067 42.059 -0.054 0.000 0.901 149 L HN 0.603 nan 8.230 nan 0.000 0.433 150 T N -3.947 110.589 114.554 -0.031 0.000 2.867 150 T HA -0.127 4.221 4.350 -0.003 0.000 0.268 150 T C 1.761 176.454 174.700 -0.012 0.000 1.057 150 T CA 1.080 63.165 62.100 -0.025 0.000 1.136 150 T CB -0.437 68.416 68.868 -0.025 0.000 0.874 150 T HN 0.360 nan 8.240 nan 0.000 0.466 151 E N 1.218 121.414 120.200 -0.007 0.000 2.152 151 E HA 0.087 4.435 4.350 -0.003 0.000 0.192 151 E C 2.498 179.113 176.600 0.026 0.000 0.983 151 E CA 1.088 57.498 56.400 0.015 0.000 0.818 151 E CB -0.377 29.324 29.700 0.002 0.000 0.758 151 E HN 0.732 nan 8.360 nan 0.000 0.467 152 A N 1.115 123.944 122.820 0.015 0.000 1.874 152 A HA -0.064 4.254 4.320 -0.003 0.000 0.214 152 A C 2.252 179.879 177.584 0.073 0.000 1.189 152 A CA 0.647 52.707 52.037 0.039 0.000 0.615 152 A CB -0.534 18.472 19.000 0.009 0.000 0.830 152 A HN 0.132 nan 8.150 nan 0.000 0.443 153 I N -0.024 120.560 120.570 0.025 0.000 2.361 153 I HA -0.214 3.954 4.170 -0.003 0.000 0.251 153 I C 2.582 178.768 176.117 0.115 0.000 1.133 153 I CA 1.004 62.326 61.300 0.036 0.000 1.413 153 I CB -0.464 37.522 38.000 -0.024 0.000 1.073 153 I HN 0.421 nan 8.210 nan 0.000 0.424 154 G N 0.373 109.212 108.800 0.065 0.000 2.434 154 G HA2 -0.192 3.766 3.960 -0.003 0.000 0.214 154 G HA3 -0.192 3.766 3.960 -0.003 0.000 0.214 154 G C 1.578 176.519 174.900 0.069 0.000 1.202 154 G CA 1.258 46.385 45.100 0.045 0.000 0.788 154 G HN 0.316 nan 8.290 nan 0.000 0.539 155 T N 0.654 115.256 114.554 0.079 0.000 3.085 155 T HA 0.017 4.365 4.350 -0.003 0.000 0.263 155 T C 1.778 176.539 174.700 0.102 0.000 1.127 155 T CA 0.511 62.652 62.100 0.068 0.000 1.103 155 T CB -0.121 68.785 68.868 0.064 0.000 0.921 155 T HN 0.268 nan 8.240 nan 0.000 0.510 156 F N 1.919 121.875 119.950 0.011 0.000 2.113 156 F HA 0.025 4.549 4.527 -0.004 0.000 0.297 156 F C 1.852 177.665 175.800 0.022 0.000 1.103 156 F CA 0.731 58.745 58.000 0.024 0.000 1.248 156 F CB -0.401 38.613 39.000 0.023 0.000 0.999 156 F HN 0.051 nan 8.300 nan 0.000 0.475 157 L N 0.143 121.398 121.223 0.053 0.000 2.056 157 L HA -0.111 4.227 4.340 -0.003 0.000 0.207 157 L C 2.213 179.013 176.870 -0.116 0.000 1.078 157 L CA 1.534 56.332 54.840 -0.069 0.000 0.749 157 L CB -1.155 40.941 42.059 0.062 0.000 0.901 157 L HN 0.353 nan 8.230 nan 0.000 0.433 158 L N -0.609 120.576 121.223 -0.064 0.000 1.956 158 L HA -0.257 4.082 4.340 -0.003 0.000 0.216 158 L C 2.473 179.274 176.870 -0.115 0.000 1.073 158 L CA 2.592 57.389 54.840 -0.071 0.000 0.762 158 L CB -0.962 41.071 42.059 -0.043 0.000 0.889 158 L HN 0.433 nan 8.230 nan 0.000 0.433 159 M N -1.100 118.426 119.600 -0.124 0.000 2.149 159 M HA -0.178 4.300 4.480 -0.003 0.000 0.261 159 M C 2.031 178.201 176.300 -0.217 0.000 1.064 159 M CA 1.634 56.848 55.300 -0.144 0.000 1.102 159 M CB -0.708 31.837 32.600 -0.091 0.000 1.369 159 M HN 0.372 nan 8.290 nan 0.000 0.408 160 L N -0.840 120.205 121.223 -0.297 0.000 2.079 160 L HA -0.168 4.170 4.340 -0.003 0.000 0.210 160 L C 2.168 178.911 176.870 -0.213 0.000 1.081 160 L CA 1.550 56.216 54.840 -0.289 0.000 0.752 160 L CB -0.699 41.110 42.059 -0.417 0.000 0.896 160 L HN 0.188 nan 8.230 nan 0.000 0.433 161 V N -0.583 119.230 119.914 -0.169 0.000 2.379 161 V HA -0.257 3.861 4.120 -0.003 0.000 0.245 161 V C 2.384 178.379 176.094 -0.164 0.000 1.044 161 V CA 1.848 64.073 62.300 -0.126 0.000 1.036 161 V CB -0.312 31.463 31.823 -0.080 0.000 0.664 161 V HN 0.393 nan 8.190 nan 0.000 0.453 162 I N -0.623 119.841 120.570 -0.178 0.000 2.264 162 I HA -0.288 3.880 4.170 -0.003 0.000 0.248 162 I C 2.508 178.467 176.117 -0.264 0.000 1.111 162 I CA 1.324 62.511 61.300 -0.189 0.000 1.382 162 I CB -0.350 37.546 38.000 -0.173 0.000 1.060 162 I HN 0.273 nan 8.210 nan 0.000 0.418 163 M N 0.115 119.479 119.600 -0.394 0.000 2.099 163 M HA -0.065 4.413 4.480 -0.003 0.000 0.262 163 M C 2.430 178.304 176.300 -0.710 0.000 1.067 163 M CA 1.882 56.772 55.300 -0.682 0.000 1.124 163 M CB -1.770 30.116 32.600 -1.191 0.000 1.353 163 M HN 0.306 nan 8.290 nan 0.000 0.410 164 G N -1.398 107.082 108.800 -0.534 0.000 2.464 164 G HA2 0.014 3.972 3.960 -0.003 0.000 0.217 164 G HA3 0.014 3.972 3.960 -0.003 0.000 0.217 164 G C 1.410 176.261 174.900 -0.082 0.000 1.138 164 G CA 0.491 45.480 45.100 -0.186 0.000 0.793 164 G HN 0.372 nan 8.290 nan 0.000 0.539 165 V N -0.756 119.096 119.914 -0.103 0.000 3.432 165 V HA 0.657 4.775 4.120 -0.003 0.000 0.298 165 V C 1.454 177.520 176.094 -0.046 0.000 1.464 165 V CA 1.169 63.442 62.300 -0.044 0.000 1.046 165 V CB 0.750 32.562 31.823 -0.019 0.000 0.887 165 V HN 0.411 nan 8.190 nan 0.000 0.441 166 A N -1.054 121.712 122.820 -0.091 0.000 1.852 166 A HA 0.246 4.564 4.320 -0.003 0.000 0.205 166 A C 1.592 179.125 177.584 -0.085 0.000 1.757 166 A CA 1.115 53.102 52.037 -0.083 0.000 1.088 166 A CB 0.232 19.167 19.000 -0.109 0.000 1.079 166 A HN 0.165 nan 8.150 nan 0.000 0.524 167 V N 1.239 121.074 119.914 -0.132 0.000 2.407 167 V HA -0.047 4.071 4.120 -0.003 0.000 0.245 167 V C 0.836 176.885 176.094 -0.076 0.000 1.041 167 V CA 1.285 63.517 62.300 -0.114 0.000 1.040 167 V CB -0.554 31.171 31.823 -0.163 0.000 0.671 167 V HN 0.525 nan 8.190 nan 0.000 0.455 168 D N 0.986 121.336 120.400 -0.083 0.000 2.401 168 D HA 0.153 4.791 4.640 -0.003 0.000 0.254 168 D C 1.477 177.783 176.300 0.009 0.000 1.192 168 D CA 0.906 54.904 54.000 -0.002 0.000 0.885 168 D CB 1.678 42.517 40.800 0.065 0.000 1.147 168 D HN 0.408 nan 8.370 nan 0.000 0.478 169 E N 4.100 124.309 120.200 0.015 0.000 2.208 169 E HA -0.274 4.074 4.350 -0.003 0.000 0.202 169 E C 1.883 178.495 176.600 0.021 0.000 1.014 169 E CA 1.877 58.286 56.400 0.015 0.000 0.819 169 E CB -0.470 29.238 29.700 0.013 0.000 0.735 169 E HN 0.616 nan 8.360 nan 0.000 0.469 170 R N -0.099 120.417 120.500 0.026 0.000 2.319 170 R HA 0.387 4.725 4.340 -0.003 0.000 0.204 170 R C 0.794 177.110 176.300 0.026 0.000 0.954 170 R CA 0.579 56.694 56.100 0.024 0.000 1.066 170 R CB -0.232 30.081 30.300 0.021 0.000 0.991 170 R HN 0.415 nan 8.270 nan 0.000 0.486 171 A N 2.138 124.974 122.820 0.027 0.000 2.401 171 A HA 0.320 4.638 4.320 -0.003 0.000 0.259 171 A C -2.135 175.480 177.584 0.052 0.000 1.103 171 A CA -1.401 50.653 52.037 0.028 0.000 0.789 171 A CB 0.059 19.069 19.000 0.017 0.000 1.035 171 A HN 0.242 nan 8.150 nan 0.000 0.491 172 P HA 0.266 nan 4.420 nan 0.000 0.270 172 P C -2.733 174.716 177.300 0.248 0.000 1.242 172 P CA -0.986 62.193 63.100 0.131 0.000 0.768 172 P CB 0.122 31.855 31.700 0.055 0.000 0.820 173 P HA 0.202 nan 4.420 nan 0.000 0.275 173 P C 1.064 178.450 177.300 0.144 0.000 1.227 173 P CA 0.525 63.712 63.100 0.144 0.000 0.781 173 P CB 0.501 32.256 31.700 0.090 0.000 0.906 174 G N 1.239 110.104 108.800 0.109 0.000 2.258 174 G HA2 -0.337 3.622 3.960 -0.003 0.000 0.233 174 G HA3 -0.337 3.622 3.960 -0.003 0.000 0.233 174 G C 0.794 175.736 174.900 0.070 0.000 1.006 174 G CA -0.089 45.055 45.100 0.074 0.000 0.620 174 G HN 0.432 nan 8.290 nan 0.000 0.511 175 F N 1.700 121.719 119.950 0.115 0.000 2.367 175 F HA 0.400 4.927 4.527 -0.000 0.000 0.298 175 F C 2.928 178.757 175.800 0.049 0.000 1.094 175 F CA 1.601 59.665 58.000 0.107 0.000 1.409 175 F CB -0.352 38.683 39.000 0.058 0.000 1.064 175 F HN 0.349 nan 8.300 nan 0.000 0.528 176 A N 0.948 123.843 122.820 0.125 0.000 1.883 176 A HA -0.333 3.985 4.320 -0.003 0.000 0.222 176 A C 2.594 180.079 177.584 -0.164 0.000 1.339 176 A CA 2.615 54.631 52.037 -0.036 0.000 0.692 176 A CB -1.659 17.287 19.000 -0.090 0.000 0.845 176 A HN 0.422 nan 8.150 nan 0.000 0.467 177 G N -0.998 107.501 108.800 -0.502 0.000 2.459 177 G HA2 -0.149 3.809 3.960 -0.003 0.000 0.217 177 G HA3 -0.149 3.809 3.960 -0.003 0.000 0.217 177 G C 1.531 176.309 174.900 -0.203 0.000 1.183 177 G CA 1.371 46.046 45.100 -0.708 0.000 0.776 177 G HN 0.591 nan 8.290 nan 0.000 0.552 178 L N 0.598 121.875 121.223 0.090 0.000 1.989 178 L HA -0.054 4.284 4.340 -0.003 0.000 0.211 178 L C 3.041 179.991 176.870 0.133 0.000 1.071 178 L CA 1.573 56.551 54.840 0.230 0.000 0.749 178 L CB -0.588 41.644 42.059 0.289 0.000 0.890 178 L HN 0.105 nan 8.230 nan 0.000 0.431 179 V N -0.177 119.817 119.914 0.134 0.000 2.261 179 V HA -0.331 3.787 4.120 -0.003 0.000 0.246 179 V C 2.493 178.611 176.094 0.040 0.000 1.047 179 V CA 2.289 64.648 62.300 0.098 0.000 1.015 179 V CB -0.534 31.348 31.823 0.099 0.000 0.642 179 V HN 0.428 nan 8.190 nan 0.000 0.446 180 I N 0.596 121.165 120.570 -0.001 0.000 2.208 180 I HA -0.213 3.955 4.170 -0.003 0.000 0.245 180 I C 2.509 178.623 176.117 -0.006 0.000 1.097 180 I CA 1.776 63.060 61.300 -0.026 0.000 1.363 180 I CB -0.844 37.117 38.000 -0.065 0.000 1.051 180 I HN 0.436 nan 8.210 nan 0.000 0.413 181 G N 0.793 109.597 108.800 0.008 0.000 2.414 181 G HA2 -0.162 3.797 3.960 -0.003 0.000 0.215 181 G HA3 -0.162 3.797 3.960 -0.003 0.000 0.215 181 G C 1.677 176.605 174.900 0.047 0.000 1.188 181 G CA 0.289 45.407 45.100 0.031 0.000 0.783 181 G HN 0.245 nan 8.290 nan 0.000 0.537 182 L N 0.654 121.914 121.223 0.062 0.000 2.079 182 L HA -0.123 4.215 4.340 -0.003 0.000 0.210 182 L C 3.185 180.098 176.870 0.071 0.000 1.081 182 L CA 1.516 56.404 54.840 0.079 0.000 0.752 182 L CB -0.693 41.427 42.059 0.101 0.000 0.896 182 L HN 0.205 nan 8.230 nan 0.000 0.433 183 T N -0.645 113.936 114.554 0.046 0.000 2.708 183 T HA -0.169 4.179 4.350 -0.003 0.000 0.266 183 T C 2.014 176.722 174.700 0.014 0.000 1.037 183 T CA 1.418 63.535 62.100 0.028 0.000 1.146 183 T CB -0.251 68.620 68.868 0.005 0.000 0.865 183 T HN 0.060 nan 8.240 nan 0.000 0.435 184 V N 1.535 121.450 119.914 0.002 0.000 2.252 184 V HA -0.185 3.933 4.120 -0.003 0.000 0.249 184 V C 2.891 178.966 176.094 -0.031 0.000 1.056 184 V CA 2.113 64.396 62.300 -0.028 0.000 1.022 184 V CB -1.486 30.326 31.823 -0.019 0.000 0.641 184 V HN 0.622 nan 8.190 nan 0.000 0.445 185 G N -0.109 108.701 108.800 0.016 0.000 2.505 185 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.220 185 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.220 185 G C 1.610 176.557 174.900 0.079 0.000 1.145 185 G CA 1.222 46.341 45.100 0.031 0.000 0.761 185 G HN 0.623 nan 8.290 nan 0.000 0.571 186 G N 1.035 109.893 108.800 0.098 0.000 2.459 186 G HA2 -0.181 3.777 3.960 -0.003 0.000 0.217 186 G HA3 -0.181 3.777 3.960 -0.003 0.000 0.217 186 G C 1.799 176.717 174.900 0.030 0.000 1.183 186 G CA 0.946 46.107 45.100 0.101 0.000 0.776 186 G HN 0.455 nan 8.290 nan 0.000 0.552 187 I N 0.719 121.280 120.570 -0.015 0.000 2.163 187 I HA -0.177 3.991 4.170 -0.003 0.000 0.243 187 I C 2.698 178.739 176.117 -0.125 0.000 1.085 187 I CA 0.895 62.158 61.300 -0.061 0.000 1.347 187 I CB -0.242 37.720 38.000 -0.064 0.000 1.044 187 I HN 0.147 nan 8.210 nan 0.000 0.408 188 I N 0.278 120.760 120.570 -0.146 0.000 2.208 188 I HA -0.306 3.862 4.170 -0.003 0.000 0.245 188 I C 2.569 178.544 176.117 -0.237 0.000 1.097 188 I CA 1.635 62.801 61.300 -0.225 0.000 1.363 188 I CB -0.746 37.139 38.000 -0.191 0.000 1.051 188 I HN 0.283 nan 8.210 nan 0.000 0.413 189 T N 0.255 114.779 114.554 -0.050 0.000 2.665 189 T HA -0.197 4.151 4.350 -0.003 0.000 0.268 189 T C 1.853 176.452 174.700 -0.168 0.000 1.035 189 T CA 2.258 64.366 62.100 0.013 0.000 1.151 189 T CB -0.334 68.650 68.868 0.194 0.000 0.862 189 T HN 0.424 nan 8.240 nan 0.000 0.438 190 T N 1.659 116.115 114.554 -0.162 0.000 2.814 190 T HA 0.142 4.491 4.350 -0.003 0.000 0.254 190 T C 1.826 176.346 174.700 -0.300 0.000 1.037 190 T CA 0.466 62.456 62.100 -0.184 0.000 1.143 190 T CB -0.082 68.723 68.868 -0.104 0.000 0.866 190 T HN 0.170 nan 8.240 nan 0.000 0.431 191 I N 1.802 122.186 120.570 -0.310 0.000 3.059 191 I HA 0.095 4.263 4.170 -0.003 0.000 0.270 191 I C 2.664 178.453 176.117 -0.547 0.000 1.238 191 I CA 0.440 61.547 61.300 -0.322 0.000 1.478 191 I CB -1.735 36.144 38.000 -0.203 0.000 1.097 191 I HN 0.273 nan 8.210 nan 0.000 0.455 192 G N 1.529 109.793 108.800 -0.893 0.000 2.553 192 G HA2 -0.353 3.606 3.960 -0.003 0.000 0.218 192 G HA3 -0.353 3.606 3.960 -0.003 0.000 0.218 192 G C 1.377 175.305 174.900 -1.619 0.000 1.195 192 G CA 1.038 45.198 45.100 -1.566 0.000 0.779 192 G HN 0.400 nan 8.290 nan 0.000 0.577 193 N N -0.251 117.485 118.700 -1.608 0.000 2.501 193 N HA 0.194 4.932 4.740 -0.003 0.000 0.195 193 N C 1.694 176.393 175.510 -1.352 0.000 1.213 193 N CA 0.023 52.174 53.050 -1.498 0.000 0.864 193 N CB -0.034 37.979 38.487 -0.790 0.000 0.999 193 N HN 0.451 nan 8.380 nan 0.000 0.454 194 I N -2.339 117.765 120.570 -0.777 0.000 3.300 194 I HA 0.038 4.206 4.170 -0.003 0.000 0.279 194 I C 1.283 177.412 176.117 0.020 0.000 1.172 194 I CA 0.748 61.913 61.300 -0.226 0.000 1.431 194 I CB 0.377 38.319 38.000 -0.096 0.000 1.240 194 I HN 0.206 nan 8.210 nan 0.000 0.453 195 T N -3.269 111.286 114.554 0.003 0.000 3.130 195 T HA 0.363 4.711 4.350 -0.003 0.000 0.288 195 T C 1.288 176.193 174.700 0.342 0.000 0.936 195 T CA 0.408 62.678 62.100 0.283 0.000 0.897 195 T CB 0.876 69.885 68.868 0.236 0.000 1.178 195 T HN 0.427 nan 8.240 nan 0.000 0.543 196 G N 1.430 110.349 108.800 0.199 0.000 2.159 196 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.256 196 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.256 196 G C 0.302 175.186 174.900 -0.026 0.000 0.977 196 G CA 0.357 45.574 45.100 0.195 0.000 0.652 196 G HN 1.583 nan 8.290 nan 0.000 0.531 197 S N -0.975 114.669 115.700 -0.094 0.000 3.255 197 S HA -0.188 4.280 4.470 -0.003 0.000 0.358 197 S C 1.668 176.170 174.600 -0.162 0.000 0.915 197 S CA 1.460 59.571 58.200 -0.148 0.000 1.335 197 S CB -1.119 61.915 63.200 -0.277 0.000 0.938 197 S HN 2.053 nan 8.310 nan 0.000 0.550 198 S N 2.700 118.368 115.700 -0.053 0.000 2.341 198 S HA 0.115 4.583 4.470 -0.003 0.000 0.216 198 S C 1.254 175.824 174.600 -0.050 0.000 1.034 198 S CA 1.398 59.546 58.200 -0.086 0.000 0.964 198 S CB -0.359 62.774 63.200 -0.112 0.000 0.882 198 S HN 1.313 nan 8.310 nan 0.000 0.469 199 L N 0.850 122.089 121.223 0.027 0.000 4.625 199 L HA -0.132 4.206 4.340 -0.003 0.000 0.428 199 L C -0.268 176.621 176.870 0.032 0.000 1.129 199 L CA 0.962 55.815 54.840 0.021 0.000 0.978 199 L CB -2.396 39.647 42.059 -0.027 0.000 2.043 199 L HN 0.530 nan 8.230 nan 0.000 0.847 200 N N -2.060 116.665 118.700 0.043 0.000 2.839 200 N HA 0.288 5.026 4.740 -0.003 0.000 0.258 200 N C -2.220 173.303 175.510 0.020 0.000 1.150 200 N CA -1.163 51.908 53.050 0.035 0.000 0.957 200 N CB 1.770 40.276 38.487 0.031 0.000 1.560 200 N HN -0.363 nan 8.380 nan 0.000 0.588 201 P HA -0.065 nan 4.420 nan 0.000 0.215 201 P C 1.034 178.297 177.300 -0.062 0.000 1.153 201 P CA 1.694 64.795 63.100 0.002 0.000 0.853 201 P CB 0.325 32.089 31.700 0.106 0.000 0.788 202 A N -0.078 122.645 122.820 -0.162 0.000 1.930 202 A HA -0.196 4.122 4.320 -0.003 0.000 0.217 202 A C 2.396 179.907 177.584 -0.121 0.000 1.175 202 A CA 1.309 53.106 52.037 -0.400 0.000 0.627 202 A CB -1.050 17.827 19.000 -0.205 0.000 0.815 202 A HN 0.002 nan 8.150 nan 0.000 0.443 203 R N -0.390 120.089 120.500 -0.034 0.000 2.148 203 R HA -0.070 4.268 4.340 -0.003 0.000 0.223 203 R C 1.681 177.960 176.300 -0.034 0.000 1.088 203 R CA 1.917 58.023 56.100 0.010 0.000 0.985 203 R CB -0.753 29.590 30.300 0.071 0.000 0.880 203 R HN 0.462 nan 8.270 nan 0.000 0.451 204 T N 0.877 115.379 114.554 -0.088 0.000 2.809 204 T HA -0.078 4.270 4.350 -0.003 0.000 0.260 204 T C 1.389 175.978 174.700 -0.185 0.000 1.039 204 T CA 1.221 63.176 62.100 -0.240 0.000 1.141 204 T CB -0.423 68.214 68.868 -0.386 0.000 0.869 204 T HN 0.268 nan 8.240 nan 0.000 0.437 205 F N 2.259 122.148 119.950 -0.101 0.000 2.063 205 F HA -0.141 4.384 4.527 -0.003 0.000 0.298 205 F C 2.315 178.073 175.800 -0.070 0.000 1.109 205 F CA 1.681 59.624 58.000 -0.095 0.000 1.212 205 F CB -0.978 37.856 39.000 -0.276 0.000 0.973 205 F HN 0.187 nan 8.300 nan 0.000 0.480 206 G N 0.482 109.319 108.800 0.063 0.000 2.672 206 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.218 206 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.218 206 G C -0.620 174.209 174.900 -0.119 0.000 1.238 206 G CA 1.313 46.415 45.100 0.003 0.000 0.791 206 G HN 0.321 nan 8.290 nan 0.000 0.606 207 P HA -0.158 nan 4.420 nan 0.000 0.215 207 P C 1.451 178.673 177.300 -0.130 0.000 1.157 207 P CA 1.271 64.315 63.100 -0.093 0.000 0.874 207 P CB -0.192 31.481 31.700 -0.045 0.000 0.790 208 Y N -1.039 118.970 120.300 -0.485 0.000 2.193 208 Y HA -0.172 4.376 4.550 -0.003 0.000 0.285 208 Y C 2.367 177.816 175.900 -0.751 0.000 1.166 208 Y CA 0.748 58.343 58.100 -0.840 0.000 1.181 208 Y CB -1.514 36.101 38.460 -1.409 0.000 0.976 208 Y HN -0.116 nan 8.280 nan 0.000 0.520 209 L N -0.351 120.652 121.223 -0.367 0.000 1.988 209 L HA -0.053 4.285 4.340 -0.003 0.000 0.207 209 L C 2.584 179.416 176.870 -0.064 0.000 1.071 209 L CA 2.228 57.005 54.840 -0.106 0.000 0.744 209 L CB -1.250 40.639 42.059 -0.285 0.000 0.893 209 L HN 0.190 nan 8.230 nan 0.000 0.433 210 G N -1.088 107.656 108.800 -0.093 0.000 2.476 210 G HA2 -0.332 3.626 3.960 -0.003 0.000 0.218 210 G HA3 -0.332 3.626 3.960 -0.003 0.000 0.218 210 G C 1.248 176.104 174.900 -0.072 0.000 1.164 210 G CA 1.082 46.148 45.100 -0.056 0.000 0.768 210 G HN 0.441 nan 8.290 nan 0.000 0.560 211 D N 0.692 121.013 120.400 -0.133 0.000 2.092 211 D HA -0.123 4.515 4.640 -0.003 0.000 0.193 211 D C 3.012 179.237 176.300 -0.124 0.000 0.994 211 D CA 1.749 55.654 54.000 -0.158 0.000 0.828 211 D CB -0.524 40.117 40.800 -0.265 0.000 0.963 211 D HN 0.456 nan 8.370 nan 0.000 0.450 212 S N -0.191 115.439 115.700 -0.116 0.000 2.481 212 S HA -0.041 4.428 4.470 -0.003 0.000 0.231 212 S C 2.037 176.664 174.600 0.046 0.000 0.996 212 S CA 0.207 58.412 58.200 0.008 0.000 0.942 212 S CB -0.346 62.988 63.200 0.223 0.000 0.768 212 S HN 0.232 nan 8.310 nan 0.000 0.520 213 L N -0.479 120.759 121.223 0.025 0.000 2.131 213 L HA 0.313 4.651 4.340 -0.003 0.000 0.206 213 L C 2.106 178.978 176.870 0.004 0.000 1.087 213 L CA 0.905 55.760 54.840 0.024 0.000 0.767 213 L CB -0.090 41.984 42.059 0.025 0.000 0.917 213 L HN 0.343 nan 8.230 nan 0.000 0.441 214 M N -0.440 119.150 119.600 -0.017 0.000 2.530 214 M HA 0.232 4.710 4.480 -0.003 0.000 0.231 214 M C 1.028 177.310 176.300 -0.029 0.000 1.180 214 M CA 0.653 55.938 55.300 -0.024 0.000 0.985 214 M CB -0.080 32.498 32.600 -0.037 0.000 1.623 214 M HN 0.239 nan 8.290 nan 0.000 0.475 215 G N 0.311 109.098 108.800 -0.021 0.000 2.175 215 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.244 215 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.244 215 G C 0.207 175.085 174.900 -0.036 0.000 0.982 215 G CA 0.079 45.167 45.100 -0.020 0.000 0.641 215 G HN 0.475 nan 8.290 nan 0.000 0.527 216 I N 1.929 122.459 120.570 -0.066 0.000 2.377 216 I HA 0.257 4.425 4.170 -0.003 0.000 0.282 216 I C 0.156 176.180 176.117 -0.156 0.000 1.091 216 I CA -0.884 60.353 61.300 -0.105 0.000 1.207 216 I CB 0.855 38.776 38.000 -0.131 0.000 1.429 216 I HN 0.109 nan 8.210 nan 0.000 0.491 217 N N 6.048 124.688 118.700 -0.100 0.000 2.442 217 N HA 0.269 5.007 4.740 -0.003 0.000 0.265 217 N C -0.084 175.307 175.510 -0.199 0.000 1.138 217 N CA 0.162 53.157 53.050 -0.091 0.000 0.956 217 N CB 0.874 39.389 38.487 0.047 0.000 1.067 217 N HN 0.522 nan 8.380 nan 0.000 0.474 218 L N 2.857 123.796 121.223 -0.473 0.000 3.298 218 L HA 0.330 4.668 4.340 -0.003 0.000 0.296 218 L C 0.429 177.136 176.870 -0.272 0.000 1.237 218 L CA -0.255 54.312 54.840 -0.454 0.000 1.038 218 L CB 0.095 41.636 42.059 -0.864 0.000 1.423 218 L HN 0.591 nan 8.230 nan 0.000 0.605 219 W N 0.195 121.515 121.300 0.034 0.000 2.538 219 W HA -0.123 4.535 4.660 -0.003 0.000 0.254 219 W C 2.027 178.676 176.519 0.215 0.000 1.249 219 W CA 0.273 57.761 57.345 0.239 0.000 1.253 219 W CB -0.355 29.168 29.460 0.104 0.000 1.130 219 W HN 0.237 nan 8.180 nan 0.000 0.618 220 Q N -0.852 119.040 119.800 0.152 0.000 2.152 220 Q HA -0.222 4.116 4.340 -0.003 0.000 0.206 220 Q C 1.234 177.192 176.000 -0.070 0.000 0.985 220 Q CA 1.723 57.465 55.803 -0.102 0.000 0.863 220 Q CB -0.869 27.582 28.738 -0.478 0.000 0.904 220 Q HN 0.490 nan 8.270 nan 0.000 0.422 221 Y N -2.124 118.396 120.300 0.367 0.000 2.482 221 Y HA 0.108 4.656 4.550 -0.003 0.000 0.270 221 Y C 1.393 177.624 175.900 0.552 0.000 1.152 221 Y CA -0.671 57.679 58.100 0.416 0.000 1.292 221 Y CB -0.102 38.645 38.460 0.477 0.000 1.070 221 Y HN 0.042 nan 8.280 nan 0.000 0.528 222 F N 2.738 123.033 119.950 0.574 0.000 2.095 222 F HA -0.126 4.400 4.527 -0.003 0.000 0.298 222 F C -0.631 175.349 175.800 0.300 0.000 1.104 222 F CA 0.731 58.998 58.000 0.444 0.000 1.232 222 F CB -1.435 37.887 39.000 0.537 0.000 0.987 222 F HN -0.031 nan 8.300 nan 0.000 0.475 223 P HA -0.221 nan 4.420 nan 0.000 0.216 223 P C 2.180 179.437 177.300 -0.071 0.000 1.150 223 P CA 1.840 64.963 63.100 0.038 0.000 0.843 223 P CB -0.261 31.488 31.700 0.081 0.000 0.787 224 I N -2.214 118.287 120.570 -0.114 0.000 2.335 224 I HA -0.250 3.918 4.170 -0.003 0.000 0.251 224 I C 1.726 177.522 176.117 -0.535 0.000 1.129 224 I CA 1.575 62.661 61.300 -0.357 0.000 1.402 224 I CB -0.589 37.085 38.000 -0.545 0.000 1.069 224 I HN -0.061 nan 8.210 nan 0.000 0.424 225 Y N -1.443 118.810 120.300 -0.079 0.000 2.457 225 Y HA 0.147 4.695 4.550 -0.003 0.000 0.263 225 Y C 1.715 177.470 175.900 -0.242 0.000 1.164 225 Y CA -0.027 57.981 58.100 -0.154 0.000 1.274 225 Y CB -0.139 38.214 38.460 -0.178 0.000 1.097 225 Y HN -0.101 nan 8.280 nan 0.000 0.523 226 V N -1.118 118.682 119.914 -0.190 0.000 2.721 226 V HA -0.089 4.029 4.120 -0.003 0.000 0.236 226 V C 1.994 178.056 176.094 -0.054 0.000 1.116 226 V CA 0.729 62.940 62.300 -0.149 0.000 1.148 226 V CB -0.297 31.403 31.823 -0.206 0.000 0.886 226 V HN 0.170 nan 8.190 nan 0.000 0.490 227 I N 1.370 121.908 120.570 -0.053 0.000 2.127 227 I HA -0.172 3.996 4.170 -0.003 0.000 0.241 227 I C 2.650 178.760 176.117 -0.012 0.000 1.075 227 I CA 2.034 63.322 61.300 -0.019 0.000 1.334 227 I CB -0.952 37.040 38.000 -0.013 0.000 1.040 227 I HN 0.425 nan 8.210 nan 0.000 0.405 228 G N 1.427 110.204 108.800 -0.038 0.000 2.545 228 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.217 228 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.217 228 G C -0.612 174.298 174.900 0.016 0.000 1.218 228 G CA 0.993 46.078 45.100 -0.025 0.000 0.787 228 G HN 0.290 nan 8.290 nan 0.000 0.571 229 P HA -0.061 nan 4.420 nan 0.000 0.216 229 P C 1.946 179.285 177.300 0.064 0.000 1.153 229 P CA 0.874 64.005 63.100 0.053 0.000 0.858 229 P CB -0.063 31.670 31.700 0.055 0.000 0.789 230 I N -1.319 119.285 120.570 0.058 0.000 2.163 230 I HA -0.189 3.980 4.170 -0.003 0.000 0.240 230 I C 2.175 178.344 176.117 0.086 0.000 1.081 230 I CA 1.255 62.602 61.300 0.077 0.000 1.353 230 I CB -0.678 37.364 38.000 0.069 0.000 1.054 230 I HN -0.211 nan 8.210 nan 0.000 0.407 231 V N 1.024 120.976 119.914 0.062 0.000 2.469 231 V HA -0.239 3.879 4.120 -0.003 0.000 0.251 231 V C 2.507 178.656 176.094 0.092 0.000 1.064 231 V CA 2.117 64.452 62.300 0.058 0.000 1.066 231 V CB -1.465 30.375 31.823 0.027 0.000 0.667 231 V HN 0.601 nan 8.190 nan 0.000 0.461 232 G N -0.432 108.431 108.800 0.105 0.000 2.404 232 G HA2 -0.176 3.782 3.960 -0.003 0.000 0.215 232 G HA3 -0.176 3.782 3.960 -0.003 0.000 0.215 232 G C 1.772 176.803 174.900 0.218 0.000 1.174 232 G CA 1.016 46.222 45.100 0.177 0.000 0.780 232 G HN 0.601 nan 8.290 nan 0.000 0.537 233 A N 0.013 122.920 122.820 0.146 0.000 1.873 233 A HA 0.117 4.435 4.320 -0.003 0.000 0.215 233 A C 2.603 180.287 177.584 0.167 0.000 1.186 233 A CA 1.794 53.903 52.037 0.120 0.000 0.616 233 A CB -0.696 18.359 19.000 0.092 0.000 0.823 233 A HN 0.248 nan 8.150 nan 0.000 0.442 234 V N -0.028 120.001 119.914 0.191 0.000 2.343 234 V HA -0.240 3.878 4.120 -0.003 0.000 0.247 234 V C 3.060 179.331 176.094 0.295 0.000 1.051 234 V CA 1.858 64.314 62.300 0.260 0.000 1.036 234 V CB -1.216 30.721 31.823 0.190 0.000 0.654 234 V HN 0.619 nan 8.190 nan 0.000 0.451 235 A N 0.110 123.069 122.820 0.232 0.000 1.883 235 A HA -0.191 4.127 4.320 -0.003 0.000 0.217 235 A C 2.444 180.264 177.584 0.393 0.000 1.186 235 A CA 2.361 54.562 52.037 0.274 0.000 0.624 235 A CB -0.879 18.267 19.000 0.243 0.000 0.822 235 A HN 0.580 nan 8.150 nan 0.000 0.444 236 A N -0.253 122.781 122.820 0.357 0.000 1.877 236 A HA 0.149 4.467 4.320 -0.003 0.000 0.216 236 A C 2.547 180.212 177.584 0.135 0.000 1.186 236 A CA 2.287 54.380 52.037 0.093 0.000 0.620 236 A CB -1.142 17.700 19.000 -0.263 0.000 0.822 236 A HN 1.118 nan 8.150 nan 0.000 0.443 237 A N -1.361 121.556 122.820 0.161 0.000 1.865 237 A HA -0.186 4.132 4.320 -0.003 0.000 0.217 237 A C 1.973 179.655 177.584 0.163 0.000 1.191 237 A CA 1.605 53.714 52.037 0.120 0.000 0.623 237 A CB -0.973 18.100 19.000 0.122 0.000 0.826 237 A HN 0.728 nan 8.150 nan 0.000 0.444 238 W N -0.815 120.550 121.300 0.108 0.000 2.402 238 W HA 0.022 4.680 4.660 -0.003 0.000 0.286 238 W C 2.014 178.622 176.519 0.149 0.000 1.221 238 W CA 1.058 58.469 57.345 0.110 0.000 1.257 238 W CB -0.492 29.015 29.460 0.077 0.000 1.120 238 W HN 0.362 nan 8.180 nan 0.000 0.551 239 L N -0.783 120.671 121.223 0.386 0.000 2.046 239 L HA -0.216 4.122 4.340 -0.003 0.000 0.208 239 L C 2.353 179.392 176.870 0.281 0.000 1.077 239 L CA 1.825 56.855 54.840 0.316 0.000 0.747 239 L CB -1.329 40.933 42.059 0.338 0.000 0.896 239 L HN 0.121 nan 8.230 nan 0.000 0.432 240 Y N 0.614 120.985 120.300 0.118 0.000 2.081 240 Y HA -0.355 4.193 4.550 -0.003 0.000 0.280 240 Y C 2.508 178.430 175.900 0.036 0.000 1.163 240 Y CA 2.478 60.605 58.100 0.045 0.000 1.135 240 Y CB -0.405 38.041 38.460 -0.024 0.000 0.970 240 Y HN 0.363 nan 8.280 nan 0.000 0.498 241 N N -1.187 117.614 118.700 0.168 0.000 2.149 241 N HA -0.273 4.465 4.740 -0.003 0.000 0.188 241 N C 1.773 177.290 175.510 0.011 0.000 1.019 241 N CA 1.519 54.594 53.050 0.042 0.000 0.857 241 N CB -0.568 37.887 38.487 -0.054 0.000 0.997 241 N HN 0.498 nan 8.380 nan 0.000 0.426 242 Y N 1.823 122.115 120.300 -0.013 0.000 2.224 242 Y HA -0.079 4.469 4.550 -0.003 0.000 0.289 242 Y C 2.066 177.936 175.900 -0.050 0.000 1.146 242 Y CA 1.182 59.282 58.100 -0.000 0.000 1.182 242 Y CB -0.285 38.213 38.460 0.063 0.000 0.983 242 Y HN -0.040 nan 8.280 nan 0.000 0.524 243 L N -0.252 120.921 121.223 -0.082 0.000 2.240 243 L HA 0.023 4.361 4.340 -0.003 0.000 0.211 243 L C 2.059 178.746 176.870 -0.304 0.000 1.106 243 L CA 0.822 55.533 54.840 -0.215 0.000 0.793 243 L CB -0.386 41.613 42.059 -0.100 0.000 0.927 243 L HN 0.311 nan 8.230 nan 0.000 0.446 244 A N -0.120 122.496 122.820 -0.340 0.000 2.577 244 A HA 0.241 4.559 4.320 -0.003 0.000 0.280 244 A C 0.439 177.909 177.584 -0.189 0.000 1.331 244 A CA -0.073 51.780 52.037 -0.305 0.000 0.935 244 A CB -0.204 18.532 19.000 -0.439 0.000 1.082 244 A HN 0.325 nan 8.150 nan 0.000 0.525 245 K N 0.000 120.281 120.400 -0.198 0.000 2.780 245 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 245 K CA 0.000 56.198 56.287 -0.149 0.000 0.838 245 K CB 0.000 32.434 32.500 -0.111 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543