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_A 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 0.051 0.000 1.109 2 T CA 0.000 62.130 62.100 0.049 0.000 1.349 2 T CB 0.000 68.904 68.868 0.061 0.000 0.612 3 M N 2.225 121.863 119.600 0.063 0.000 2.250 3 M HA 0.371 4.843 4.480 -0.013 0.000 0.344 3 M C 1.176 177.519 176.300 0.071 0.000 1.150 3 M CA -0.209 55.129 55.300 0.062 0.000 1.147 3 M CB 0.798 33.438 32.600 0.067 0.000 1.498 3 M HN 1.081 nan 8.290 nan 0.000 0.461 4 T N 1.422 116.011 114.554 0.059 0.000 2.939 4 T HA -0.008 4.334 4.350 -0.013 0.000 0.319 4 T C 1.280 176.033 174.700 0.089 0.000 1.082 4 T CA -0.244 61.891 62.100 0.059 0.000 1.133 4 T CB 0.306 69.199 68.868 0.042 0.000 1.019 4 T HN 0.596 nan 8.240 nan 0.000 0.548 5 L N 5.068 126.347 121.223 0.094 0.000 2.081 5 L HA 0.034 4.366 4.340 -0.013 0.000 0.212 5 L C 2.659 179.628 176.870 0.165 0.000 1.080 5 L CA 2.584 57.513 54.840 0.148 0.000 0.754 5 L CB -1.316 40.811 42.059 0.114 0.000 0.893 5 L HN 0.903 nan 8.230 nan 0.000 0.433 6 A N -0.728 122.148 122.820 0.094 0.000 1.917 6 A HA -0.273 4.040 4.320 -0.013 0.000 0.219 6 A C 2.389 180.053 177.584 0.133 0.000 1.182 6 A CA 2.217 54.298 52.037 0.073 0.000 0.633 6 A CB -0.523 18.490 19.000 0.021 0.000 0.819 6 A HN 0.550 nan 8.150 nan 0.000 0.448 7 K N -1.173 119.293 120.400 0.111 0.000 2.243 7 K HA 0.039 4.351 4.320 -0.013 0.000 0.201 7 K C 2.208 178.872 176.600 0.106 0.000 1.051 7 K CA 0.642 56.989 56.287 0.099 0.000 0.970 7 K CB -0.020 32.522 32.500 0.070 0.000 0.755 7 K HN 0.394 nan 8.250 nan 0.000 0.465 8 R N -0.388 120.196 120.500 0.140 0.000 2.119 8 R HA -0.044 4.289 4.340 -0.013 0.000 0.222 8 R C 1.999 178.310 176.300 0.018 0.000 1.088 8 R CA 0.835 57.005 56.100 0.118 0.000 0.984 8 R CB -0.198 30.255 30.300 0.255 0.000 0.884 8 R HN 0.127 nan 8.270 nan 0.000 0.447 9 F N 1.914 121.850 119.950 -0.024 0.000 2.046 9 F HA -0.272 4.247 4.527 -0.013 0.000 0.297 9 F C 2.594 178.347 175.800 -0.078 0.000 1.123 9 F CA 2.216 60.173 58.000 -0.071 0.000 1.199 9 F CB -0.524 38.479 39.000 0.006 0.000 0.972 9 F HN 0.015 nan 8.300 nan 0.000 0.474 10 T N -1.302 113.376 114.554 0.206 0.000 2.915 10 T HA -0.065 4.277 4.350 -0.013 0.000 0.269 10 T C 2.032 176.715 174.700 -0.027 0.000 1.071 10 T CA 0.900 63.059 62.100 0.099 0.000 1.132 10 T CB -0.992 67.957 68.868 0.134 0.000 0.878 10 T HN 0.315 nan 8.240 nan 0.000 0.479 11 A N 1.884 124.683 122.820 -0.036 0.000 1.898 11 A HA -0.055 4.258 4.320 -0.013 0.000 0.216 11 A C 2.459 179.967 177.584 -0.127 0.000 1.181 11 A CA 1.296 53.299 52.037 -0.057 0.000 0.620 11 A CB -0.520 18.462 19.000 -0.030 0.000 0.819 11 A HN 0.426 nan 8.150 nan 0.000 0.442 12 E N -0.071 119.971 120.200 -0.264 0.000 2.204 12 E HA -0.084 4.259 4.350 -0.013 0.000 0.194 12 E C 2.165 178.609 176.600 -0.260 0.000 0.989 12 E CA 1.024 57.216 56.400 -0.347 0.000 0.824 12 E CB -0.385 28.920 29.700 -0.658 0.000 0.756 12 E HN 0.413 nan 8.360 nan 0.000 0.477 13 V N 0.713 120.460 119.914 -0.278 0.000 2.244 13 V HA -0.209 3.903 4.120 -0.013 0.000 0.244 13 V C 2.538 178.630 176.094 -0.003 0.000 1.042 13 V CA 1.382 63.587 62.300 -0.158 0.000 1.006 13 V CB -0.601 31.131 31.823 -0.152 0.000 0.641 13 V HN 0.061 nan 8.190 nan 0.000 0.446 14 V N 1.018 120.924 119.914 -0.012 0.000 2.568 14 V HA -0.200 3.913 4.120 -0.013 0.000 0.253 14 V C 2.500 178.685 176.094 0.151 0.000 1.072 14 V CA 2.090 64.421 62.300 0.053 0.000 1.084 14 V CB -1.441 30.380 31.823 -0.004 0.000 0.676 14 V HN 0.629 nan 8.190 nan 0.000 0.469 15 G N -0.087 108.753 108.800 0.067 0.000 2.404 15 G HA2 -0.182 3.771 3.960 -0.013 0.000 0.214 15 G HA3 -0.182 3.771 3.960 -0.013 0.000 0.214 15 G C 1.646 176.601 174.900 0.092 0.000 1.189 15 G CA 1.274 46.412 45.100 0.064 0.000 0.789 15 G HN 0.484 nan 8.290 nan 0.000 0.533 16 T N 0.909 115.509 114.554 0.076 0.000 2.995 16 T HA -0.058 4.285 4.350 -0.013 0.000 0.269 16 T C 1.862 176.644 174.700 0.136 0.000 1.091 16 T CA 0.848 62.996 62.100 0.080 0.000 1.128 16 T CB -0.214 68.682 68.868 0.046 0.000 0.891 16 T HN 0.297 nan 8.240 nan 0.000 0.492 17 F N 1.842 121.826 119.950 0.057 0.000 2.075 17 F HA -0.044 4.475 4.527 -0.013 0.000 0.297 17 F C 1.869 177.777 175.800 0.180 0.000 1.113 17 F CA 1.163 59.229 58.000 0.111 0.000 1.218 17 F CB -0.396 38.657 39.000 0.087 0.000 0.984 17 F HN 0.033 nan 8.300 nan 0.000 0.472 18 I N -0.057 120.547 120.570 0.057 0.000 2.315 18 I HA -0.235 3.928 4.170 -0.013 0.000 0.248 18 I C 2.293 178.438 176.117 0.047 0.000 1.117 18 I CA 0.863 62.177 61.300 0.024 0.000 1.404 18 I CB -0.493 37.562 38.000 0.090 0.000 1.071 18 I HN 0.308 nan 8.210 nan 0.000 0.419 19 L N 0.966 122.203 121.223 0.022 0.000 2.013 19 L HA -0.183 4.150 4.340 -0.013 0.000 0.212 19 L C 2.405 179.232 176.870 -0.072 0.000 1.073 19 L CA 2.267 57.108 54.840 0.003 0.000 0.753 19 L CB -0.639 41.453 42.059 0.054 0.000 0.890 19 L HN 0.261 nan 8.230 nan 0.000 0.432 20 V N -3.682 116.193 119.914 -0.065 0.000 3.129 20 V HA -0.066 4.046 4.120 -0.013 0.000 0.259 20 V C 2.245 178.194 176.094 -0.243 0.000 1.116 20 V CA 1.126 63.347 62.300 -0.130 0.000 1.127 20 V CB -1.272 30.518 31.823 -0.055 0.000 0.742 20 V HN 0.435 nan 8.190 nan 0.000 0.474 21 F N 1.101 120.829 119.950 -0.369 0.000 2.118 21 F HA 0.144 4.663 4.527 -0.013 0.000 0.293 21 F C 1.890 177.403 175.800 -0.479 0.000 1.102 21 F CA 1.739 59.472 58.000 -0.445 0.000 1.247 21 F CB -0.146 38.463 39.000 -0.652 0.000 1.017 21 F HN 0.148 nan 8.300 nan 0.000 0.475 22 F N -0.136 119.759 119.950 -0.092 0.000 2.262 22 F HA 0.187 4.707 4.527 -0.012 0.000 0.292 22 F C 2.543 178.064 175.800 -0.465 0.000 1.081 22 F CA 0.856 58.780 58.000 -0.127 0.000 1.355 22 F CB -1.194 37.782 39.000 -0.040 0.000 1.069 22 F HN 0.021 nan 8.300 nan 0.000 0.506 23 G N 1.348 109.810 108.800 -0.562 0.000 2.604 23 G HA2 -0.205 3.748 3.960 -0.013 0.000 0.216 23 G HA3 -0.205 3.748 3.960 -0.013 0.000 0.216 23 G C -0.914 173.276 174.900 -1.182 0.000 1.265 23 G CA 0.854 44.973 45.100 -1.636 0.000 0.804 23 G HN 0.171 nan 8.290 nan 0.000 0.579 24 P HA 0.066 nan 4.420 nan 0.000 0.226 24 P C 1.911 178.872 177.300 -0.565 0.000 1.153 24 P CA 1.284 64.184 63.100 -0.334 0.000 0.777 24 P CB -0.267 31.300 31.700 -0.221 0.000 0.794 25 G N 0.600 108.873 108.800 -0.879 0.000 2.422 25 G HA2 -0.244 3.708 3.960 -0.013 0.000 0.218 25 G HA3 -0.244 3.708 3.960 -0.013 0.000 0.218 25 G C 1.622 176.160 174.900 -0.603 0.000 1.146 25 G CA 0.825 45.061 45.100 -1.439 0.000 0.769 25 G HN 0.296 nan 8.290 nan 0.000 0.547 26 A N 1.305 123.924 122.820 -0.334 0.000 1.902 26 A HA 0.229 4.541 4.320 -0.013 0.000 0.217 26 A C 2.840 180.343 177.584 -0.136 0.000 1.181 26 A CA 2.295 54.245 52.037 -0.144 0.000 0.623 26 A CB -0.866 18.086 19.000 -0.081 0.000 0.818 26 A HN 0.805 nan 8.150 nan 0.000 0.443 27 A N -0.550 122.183 122.820 -0.144 0.000 1.908 27 A HA -0.053 4.259 4.320 -0.013 0.000 0.218 27 A C 2.259 179.751 177.584 -0.153 0.000 1.181 27 A CA 1.949 53.909 52.037 -0.129 0.000 0.627 27 A CB -1.022 17.949 19.000 -0.049 0.000 0.818 27 A HN 0.405 nan 8.150 nan 0.000 0.445 28 V N 0.459 120.258 119.914 -0.191 0.000 2.261 28 V HA -0.254 3.859 4.120 -0.013 0.000 0.246 28 V C 2.440 178.500 176.094 -0.057 0.000 1.047 28 V CA 1.897 64.121 62.300 -0.128 0.000 1.015 28 V CB -0.592 31.153 31.823 -0.130 0.000 0.642 28 V HN 0.534 nan 8.190 nan 0.000 0.446 29 I N 0.134 120.688 120.570 -0.026 0.000 2.394 29 I HA -0.190 3.973 4.170 -0.013 0.000 0.251 29 I C 2.510 178.602 176.117 -0.042 0.000 1.136 29 I CA 1.763 63.064 61.300 0.002 0.000 1.425 29 I CB -1.488 36.536 38.000 0.040 0.000 1.079 29 I HN 0.386 nan 8.210 nan 0.000 0.425 30 T N 1.802 116.308 114.554 -0.079 0.000 2.622 30 T HA -0.180 4.162 4.350 -0.013 0.000 0.266 30 T C 2.141 176.778 174.700 -0.105 0.000 1.047 30 T CA 1.302 63.338 62.100 -0.107 0.000 1.159 30 T CB -0.491 68.272 68.868 -0.176 0.000 0.863 30 T HN 0.231 nan 8.240 nan 0.000 0.422 31 L N 0.055 121.210 121.223 -0.114 0.000 2.042 31 L HA -0.123 4.210 4.340 -0.013 0.000 0.210 31 L C 2.776 179.605 176.870 -0.067 0.000 1.076 31 L CA 1.373 56.155 54.840 -0.097 0.000 0.749 31 L CB -0.500 41.500 42.059 -0.099 0.000 0.893 31 L HN 0.320 nan 8.230 nan 0.000 0.432 32 M N -0.306 119.262 119.600 -0.054 0.000 2.099 32 M HA -0.203 4.269 4.480 -0.013 0.000 0.262 32 M C 2.351 178.629 176.300 -0.037 0.000 1.067 32 M CA 1.925 57.201 55.300 -0.040 0.000 1.124 32 M CB -0.365 32.219 32.600 -0.027 0.000 1.353 32 M HN 0.335 nan 8.290 nan 0.000 0.410 33 I N -2.274 118.273 120.570 -0.037 0.000 2.546 33 I HA 0.009 4.172 4.170 -0.013 0.000 0.255 33 I C 2.140 178.236 176.117 -0.035 0.000 1.163 33 I CA 1.270 62.551 61.300 -0.032 0.000 1.457 33 I CB -0.492 37.492 38.000 -0.027 0.000 1.092 33 I HN 0.069 nan 8.210 nan 0.000 0.434 34 A N 1.209 124.002 122.820 -0.045 0.000 2.208 34 A HA 0.020 4.333 4.320 -0.013 0.000 0.209 34 A C 1.018 178.578 177.584 -0.040 0.000 1.161 34 A CA 0.128 52.138 52.037 -0.045 0.000 0.782 34 A CB -0.816 18.147 19.000 -0.063 0.000 0.816 34 A HN 0.558 nan 8.150 nan 0.000 0.477 35 N N 0.636 119.312 118.700 -0.040 0.000 2.417 35 N HA 0.308 5.040 4.740 -0.013 0.000 0.272 35 N C 0.995 176.489 175.510 -0.027 0.000 1.304 35 N CA 1.556 54.584 53.050 -0.036 0.000 0.906 35 N CB 0.056 38.522 38.487 -0.036 0.000 1.135 35 N HN 0.523 nan 8.380 nan 0.000 0.483 36 G N 1.576 110.361 108.800 -0.024 0.000 2.316 36 G HA2 -0.105 3.848 3.960 -0.013 0.000 0.203 36 G HA3 -0.105 3.848 3.960 -0.013 0.000 0.203 36 G C 0.189 175.080 174.900 -0.014 0.000 0.999 36 G CA 0.034 45.123 45.100 -0.018 0.000 0.649 36 G HN 0.928 nan 8.290 nan 0.000 0.489 37 A N 0.673 123.484 122.820 -0.016 0.000 2.386 37 A HA 0.505 4.818 4.320 -0.013 0.000 0.248 37 A C 0.141 177.721 177.584 -0.007 0.000 1.082 37 A CA 0.230 52.260 52.037 -0.012 0.000 0.789 37 A CB 0.154 19.145 19.000 -0.014 0.000 1.025 37 A HN 0.236 nan 8.150 nan 0.000 0.490 38 D N 1.661 122.060 120.400 -0.001 0.000 2.402 38 D HA 0.089 4.721 4.640 -0.013 0.000 0.268 38 D C -0.175 176.131 176.300 0.009 0.000 1.294 38 D CA 0.903 54.906 54.000 0.005 0.000 0.945 38 D CB 0.323 41.128 40.800 0.008 0.000 1.112 38 D HN 0.323 nan 8.370 nan 0.000 0.517 39 K N 4.458 124.865 120.400 0.012 0.000 2.250 39 K HA 0.148 4.460 4.320 -0.013 0.000 0.280 39 K C -1.377 175.245 176.600 0.035 0.000 1.098 39 K CA -1.298 55.003 56.287 0.022 0.000 0.916 39 K CB 1.303 33.814 32.500 0.018 0.000 1.209 39 K HN 0.241 nan 8.250 nan 0.000 0.461 40 P HA -0.098 nan 4.420 nan 0.000 0.245 40 P C -0.684 176.653 177.300 0.061 0.000 1.212 40 P CA 0.711 63.838 63.100 0.046 0.000 0.774 40 P CB 0.167 31.895 31.700 0.046 0.000 0.999 41 N N -1.190 117.558 118.700 0.081 0.000 3.106 41 N HA 0.002 4.734 4.740 -0.013 0.000 0.253 41 N C 0.546 176.128 175.510 0.120 0.000 1.506 41 N CA -0.585 52.524 53.050 0.097 0.000 0.876 41 N CB 0.905 39.459 38.487 0.113 0.000 1.452 41 N HN -0.246 nan 8.380 nan 0.000 0.542 42 E N -0.169 120.112 120.200 0.135 0.000 2.106 42 E HA -0.063 4.280 4.350 -0.013 0.000 0.192 42 E C 1.254 177.987 176.600 0.221 0.000 0.984 42 E CA 0.750 57.236 56.400 0.143 0.000 0.806 42 E CB -0.163 29.615 29.700 0.131 0.000 0.750 42 E HN 0.496 nan 8.360 nan 0.000 0.458 43 F N 1.269 121.277 119.950 0.096 0.000 2.269 43 F HA -0.106 4.413 4.527 -0.013 0.000 0.301 43 F C 1.050 176.968 175.800 0.198 0.000 1.082 43 F CA 0.376 58.465 58.000 0.149 0.000 1.360 43 F CB 0.245 39.314 39.000 0.115 0.000 1.041 43 F HN -0.051 nan 8.300 nan 0.000 0.512 44 N N 1.595 120.395 118.700 0.167 0.000 2.406 44 N HA 0.074 4.806 4.740 -0.013 0.000 0.251 44 N C 0.121 175.665 175.510 0.056 0.000 1.069 44 N CA -0.029 53.068 53.050 0.078 0.000 0.947 44 N CB 0.775 39.314 38.487 0.087 0.000 1.111 44 N HN 0.430 nan 8.380 nan 0.000 0.497 45 I N 0.884 121.482 120.570 0.046 0.000 3.889 45 I HA 0.488 4.650 4.170 -0.013 0.000 0.332 45 I C 1.036 177.134 176.117 -0.031 0.000 1.493 45 I CA -0.219 61.082 61.300 0.002 0.000 1.158 45 I CB 0.379 38.356 38.000 -0.038 0.000 1.117 45 I HN 0.557 nan 8.210 nan 0.000 0.411 46 G N 1.642 110.420 108.800 -0.037 0.000 2.391 46 G HA2 -0.170 3.782 3.960 -0.013 0.000 0.204 46 G HA3 -0.170 3.782 3.960 -0.013 0.000 0.204 46 G C 0.114 174.944 174.900 -0.117 0.000 1.012 46 G CA -0.189 44.871 45.100 -0.067 0.000 0.651 46 G HN 0.330 nan 8.290 nan 0.000 0.494 47 I N 2.377 122.838 120.570 -0.181 0.000 2.436 47 I HA 0.415 4.577 4.170 -0.013 0.000 0.289 47 I C 1.625 177.567 176.117 -0.293 0.000 1.083 47 I CA 1.637 62.721 61.300 -0.361 0.000 1.372 47 I CB 0.800 38.377 38.000 -0.704 0.000 1.408 47 I HN 1.044 nan 8.210 nan 0.000 0.516 48 G N 4.300 112.966 108.800 -0.224 0.000 2.232 48 G HA2 -0.307 3.646 3.960 -0.013 0.000 0.226 48 G HA3 -0.307 3.646 3.960 -0.013 0.000 0.226 48 G C 1.112 175.991 174.900 -0.035 0.000 0.996 48 G CA 0.357 45.406 45.100 -0.085 0.000 0.626 48 G HN 0.743 nan 8.290 nan 0.000 0.509 49 A N 0.085 122.876 122.820 -0.048 0.000 1.883 49 A HA 0.274 4.586 4.320 -0.013 0.000 0.217 49 A C 2.403 179.978 177.584 -0.015 0.000 1.186 49 A CA 2.107 54.130 52.037 -0.022 0.000 0.624 49 A CB -0.337 18.645 19.000 -0.031 0.000 0.822 49 A HN 0.855 nan 8.150 nan 0.000 0.444 50 L N -2.442 118.765 121.223 -0.026 0.000 2.286 50 L HA 0.181 4.514 4.340 -0.013 0.000 0.203 50 L C 2.232 179.098 176.870 -0.006 0.000 1.068 50 L CA 0.772 55.603 54.840 -0.015 0.000 0.811 50 L CB -0.077 41.970 42.059 -0.021 0.000 0.989 50 L HN 0.460 nan 8.230 nan 0.000 0.467 51 G N -0.870 107.923 108.800 -0.012 0.000 3.575 51 G HA2 0.425 4.377 3.960 -0.013 0.000 0.273 51 G HA3 0.425 4.377 3.960 -0.013 0.000 0.273 51 G C 0.849 175.763 174.900 0.024 0.000 1.053 51 G CA 0.368 45.473 45.100 0.008 0.000 0.803 51 G HN 0.416 nan 8.290 nan 0.000 0.528 52 G N 0.579 109.391 108.800 0.020 0.000 2.581 52 G HA2 -0.316 3.636 3.960 -0.013 0.000 0.291 52 G HA3 -0.316 3.636 3.960 -0.013 0.000 0.291 52 G C 1.014 175.962 174.900 0.082 0.000 1.277 52 G CA 0.348 45.477 45.100 0.049 0.000 0.959 52 G HN 0.765 nan 8.290 nan 0.000 0.554 53 L N 1.939 123.239 121.223 0.130 0.000 2.265 53 L HA 0.218 4.551 4.340 -0.013 0.000 0.215 53 L C 3.001 180.005 176.870 0.222 0.000 1.117 53 L CA 2.909 57.878 54.840 0.215 0.000 0.782 53 L CB -0.850 41.310 42.059 0.168 0.000 0.914 53 L HN 0.970 nan 8.230 nan 0.000 0.441 54 G N -1.055 107.836 108.800 0.152 0.000 2.475 54 G HA2 -0.306 3.646 3.960 -0.013 0.000 0.220 54 G HA3 -0.306 3.646 3.960 -0.013 0.000 0.220 54 G C 1.288 176.293 174.900 0.176 0.000 1.125 54 G CA 0.938 46.145 45.100 0.178 0.000 0.755 54 G HN 0.383 nan 8.290 nan 0.000 0.565 55 D N 0.021 120.468 120.400 0.079 0.000 2.097 55 D HA -0.103 4.529 4.640 -0.013 0.000 0.195 55 D C 2.098 178.402 176.300 0.006 0.000 0.989 55 D CA 0.719 54.703 54.000 -0.027 0.000 0.827 55 D CB -0.363 40.337 40.800 -0.167 0.000 0.966 55 D HN 0.609 nan 8.370 nan 0.000 0.456 56 W N 0.158 121.498 121.300 0.067 0.000 2.363 56 W HA -0.170 4.483 4.660 -0.012 0.000 0.296 56 W C 2.216 178.799 176.519 0.107 0.000 1.212 56 W CA 0.116 57.496 57.345 0.057 0.000 1.260 56 W CB -0.411 29.063 29.460 0.024 0.000 1.131 56 W HN -0.075 nan 8.180 nan 0.000 0.530 57 F N 0.956 121.056 119.950 0.250 0.000 2.146 57 F HA -0.115 4.404 4.527 -0.013 0.000 0.298 57 F C 2.267 178.150 175.800 0.139 0.000 1.096 57 F CA 1.716 59.813 58.000 0.161 0.000 1.275 57 F CB -0.960 38.106 39.000 0.109 0.000 1.008 57 F HN -0.152 nan 8.300 nan 0.000 0.480 58 A N 1.102 123.966 122.820 0.073 0.000 1.884 58 A HA -0.241 4.071 4.320 -0.013 0.000 0.219 58 A C 2.352 179.913 177.584 -0.039 0.000 1.197 58 A CA 2.427 54.445 52.037 -0.032 0.000 0.637 58 A CB -1.363 17.657 19.000 0.033 0.000 0.827 58 A HN 0.499 nan 8.150 nan 0.000 0.450 59 I N -0.582 120.024 120.570 0.060 0.000 2.179 59 I HA -0.204 3.959 4.170 -0.013 0.000 0.242 59 I C 2.739 179.002 176.117 0.243 0.000 1.088 59 I CA 1.176 62.566 61.300 0.151 0.000 1.357 59 I CB -0.740 37.386 38.000 0.209 0.000 1.051 59 I HN 0.422 nan 8.210 nan 0.000 0.409 60 G N 0.675 109.582 108.800 0.179 0.000 2.442 60 G HA2 -0.232 3.720 3.960 -0.013 0.000 0.219 60 G HA3 -0.232 3.720 3.960 -0.013 0.000 0.219 60 G C 1.629 176.540 174.900 0.018 0.000 1.141 60 G CA 0.596 45.760 45.100 0.107 0.000 0.763 60 G HN 0.142 nan 8.290 nan 0.000 0.554 61 M N 0.885 120.369 119.600 -0.193 0.000 2.236 61 M HA 0.211 4.684 4.480 -0.013 0.000 0.266 61 M C 3.011 179.275 176.300 -0.060 0.000 1.070 61 M CA 0.858 56.017 55.300 -0.235 0.000 1.137 61 M CB -1.205 31.097 32.600 -0.496 0.000 1.378 61 M HN 0.299 nan 8.290 nan 0.000 0.426 62 A N 0.132 122.943 122.820 -0.015 0.000 1.892 62 A HA -0.207 4.105 4.320 -0.013 0.000 0.218 62 A C 2.092 179.674 177.584 -0.002 0.000 1.188 62 A CA 1.683 53.722 52.037 0.003 0.000 0.631 62 A CB -1.098 17.897 19.000 -0.008 0.000 0.822 62 A HN 0.348 nan 8.150 nan 0.000 0.447 63 F N -0.050 119.892 119.950 -0.013 0.000 2.051 63 F HA -0.124 4.395 4.527 -0.013 0.000 0.296 63 F C 2.878 178.664 175.800 -0.022 0.000 1.122 63 F CA 1.519 59.515 58.000 -0.007 0.000 1.201 63 F CB -0.626 38.370 39.000 -0.006 0.000 0.978 63 F HN 0.266 nan 8.300 nan 0.000 0.472 64 A N 0.119 123.041 122.820 0.171 0.000 1.883 64 A HA -0.169 4.144 4.320 -0.013 0.000 0.217 64 A C 2.189 179.803 177.584 0.050 0.000 1.186 64 A CA 1.777 53.867 52.037 0.088 0.000 0.624 64 A CB -1.223 17.803 19.000 0.043 0.000 0.822 64 A HN 0.405 nan 8.150 nan 0.000 0.444 65 L N -0.912 120.322 121.223 0.019 0.000 2.141 65 L HA -0.126 4.207 4.340 -0.013 0.000 0.209 65 L C 3.010 179.862 176.870 -0.030 0.000 1.094 65 L CA 0.818 55.658 54.840 0.001 0.000 0.763 65 L CB -0.529 41.519 42.059 -0.019 0.000 0.908 65 L HN 0.439 nan 8.230 nan 0.000 0.437 66 A N 0.606 123.390 122.820 -0.060 0.000 1.855 66 A HA -0.149 4.164 4.320 -0.013 0.000 0.215 66 A C 2.228 179.780 177.584 -0.053 0.000 1.191 66 A CA 1.368 53.328 52.037 -0.127 0.000 0.613 66 A CB -0.630 18.276 19.000 -0.157 0.000 0.829 66 A HN 0.278 nan 8.150 nan 0.000 0.442 67 I N 0.011 120.585 120.570 0.006 0.000 2.151 67 I HA -0.350 3.812 4.170 -0.013 0.000 0.243 67 I C 2.984 179.101 176.117 0.000 0.000 1.080 67 I CA 1.282 62.594 61.300 0.021 0.000 1.339 67 I CB -0.317 37.715 38.000 0.055 0.000 1.039 67 I HN 0.375 nan 8.210 nan 0.000 0.409 68 A N 0.591 123.424 122.820 0.022 0.000 1.877 68 A HA -0.202 4.110 4.320 -0.013 0.000 0.216 68 A C 2.569 180.227 177.584 0.123 0.000 1.186 68 A CA 1.974 54.043 52.037 0.053 0.000 0.620 68 A CB -1.073 18.011 19.000 0.139 0.000 0.822 68 A HN 0.440 nan 8.150 nan 0.000 0.443 69 A N -0.582 122.292 122.820 0.090 0.000 1.927 69 A HA -0.114 4.199 4.320 -0.013 0.000 0.220 69 A C 2.274 179.892 177.584 0.055 0.000 1.185 69 A CA 2.169 54.249 52.037 0.072 0.000 0.639 69 A CB -1.103 17.870 19.000 -0.046 0.000 0.820 69 A HN 0.448 nan 8.150 nan 0.000 0.451 70 V N 0.193 120.111 119.914 0.007 0.000 2.261 70 V HA -0.279 3.834 4.120 -0.013 0.000 0.246 70 V C 2.444 178.535 176.094 -0.005 0.000 1.047 70 V CA 2.042 64.342 62.300 0.001 0.000 1.015 70 V CB -0.707 31.114 31.823 -0.003 0.000 0.642 70 V HN 0.591 nan 8.190 nan 0.000 0.446 71 I N -0.995 119.544 120.570 -0.052 0.000 2.091 71 I HA -0.328 3.834 4.170 -0.013 0.000 0.239 71 I C 2.456 178.505 176.117 -0.114 0.000 1.061 71 I CA 2.143 63.368 61.300 -0.125 0.000 1.317 71 I CB -0.617 37.229 38.000 -0.256 0.000 1.031 71 I HN 0.264 nan 8.210 nan 0.000 0.401 72 Y N 1.247 121.539 120.300 -0.013 0.000 2.384 72 Y HA -0.231 4.311 4.550 -0.013 0.000 0.289 72 Y C 2.896 178.787 175.900 -0.016 0.000 1.152 72 Y CA 1.529 59.617 58.100 -0.019 0.000 1.258 72 Y CB -0.597 37.843 38.460 -0.032 0.000 0.979 72 Y HN 0.335 nan 8.280 nan 0.000 0.549 73 S N -2.208 113.565 115.700 0.121 0.000 2.460 73 S HA 0.044 4.507 4.470 -0.013 0.000 0.226 73 S C 1.434 176.063 174.600 0.047 0.000 1.057 73 S CA 0.464 58.707 58.200 0.071 0.000 0.948 73 S CB -0.319 62.908 63.200 0.045 0.000 0.822 73 S HN 0.219 nan 8.310 nan 0.000 0.512 74 L N 1.559 122.803 121.223 0.034 0.000 2.672 74 L HA 0.502 4.834 4.340 -0.013 0.000 0.236 74 L C 2.365 179.254 176.870 0.033 0.000 1.092 74 L CA 0.682 55.539 54.840 0.028 0.000 0.887 74 L CB -0.753 41.317 42.059 0.018 0.000 1.168 74 L HN 0.427 nan 8.230 nan 0.000 0.502 75 G N -0.075 108.738 108.800 0.021 0.000 2.505 75 G HA2 -0.305 3.647 3.960 -0.013 0.000 0.220 75 G HA3 -0.305 3.647 3.960 -0.013 0.000 0.220 75 G C 1.741 176.671 174.900 0.051 0.000 1.145 75 G CA 0.697 45.812 45.100 0.025 0.000 0.761 75 G HN 0.269 nan 8.290 nan 0.000 0.571 76 R N -0.487 120.040 120.500 0.045 0.000 2.200 76 R HA 0.006 4.339 4.340 -0.013 0.000 0.234 76 R C 2.269 178.609 176.300 0.067 0.000 1.127 76 R CA 0.889 57.021 56.100 0.054 0.000 0.989 76 R CB -0.212 30.117 30.300 0.049 0.000 0.869 76 R HN 0.461 nan 8.270 nan 0.000 0.459 77 I N -1.145 119.466 120.570 0.068 0.000 2.726 77 I HA -0.142 4.021 4.170 -0.013 0.000 0.243 77 I C 2.132 178.313 176.117 0.108 0.000 1.082 77 I CA 0.898 62.242 61.300 0.075 0.000 1.447 77 I CB 0.054 38.086 38.000 0.054 0.000 1.250 77 I HN 0.052 nan 8.210 nan 0.000 0.453 78 S N -0.328 115.434 115.700 0.103 0.000 2.517 78 S HA 0.299 4.762 4.470 -0.013 0.000 0.214 78 S C 1.582 176.339 174.600 0.260 0.000 0.991 78 S CA 0.452 58.740 58.200 0.147 0.000 0.906 78 S CB 0.883 64.063 63.200 -0.034 0.000 0.789 78 S HN 0.624 nan 8.310 nan 0.000 0.513 79 G N 1.156 110.089 108.800 0.222 0.000 2.213 79 G HA2 0.076 4.029 3.960 -0.013 0.000 0.236 79 G HA3 0.076 4.029 3.960 -0.013 0.000 0.236 79 G C 0.577 175.628 174.900 0.252 0.000 0.991 79 G CA 0.154 45.428 45.100 0.290 0.000 0.629 79 G HN 1.819 nan 8.290 nan 0.000 0.517 80 A N -0.672 122.261 122.820 0.189 0.000 2.578 80 A HA -0.235 4.078 4.320 -0.013 0.000 0.298 80 A C 1.049 178.718 177.584 0.142 0.000 1.472 80 A CA 2.085 54.182 52.037 0.100 0.000 0.734 80 A CB -2.374 16.640 19.000 0.024 0.000 1.091 80 A HN 1.201 nan 8.150 nan 0.000 0.426 81 H N 0.561 119.615 119.070 -0.027 0.000 2.333 81 H HA -0.004 4.545 4.556 -0.012 0.000 0.302 81 H C 1.805 177.117 175.328 -0.028 0.000 1.075 81 H CA 0.932 56.966 56.048 -0.023 0.000 1.348 81 H CB -0.119 29.652 29.762 0.015 0.000 1.393 81 H HN 1.442 nan 8.280 nan 0.000 0.509 82 I N 0.357 120.980 120.570 0.089 0.000 5.273 82 I HA -0.326 3.836 4.170 -0.013 0.000 0.127 82 I C -0.595 175.558 176.117 0.061 0.000 1.438 82 I CA 0.762 62.085 61.300 0.039 0.000 2.623 82 I CB -1.489 36.531 38.000 0.032 0.000 2.553 82 I HN 0.324 nan 8.210 nan 0.000 0.319 83 N N 0.578 119.333 118.700 0.091 0.000 2.718 83 N HA 0.322 5.055 4.740 -0.013 0.000 0.260 83 N C -2.493 173.092 175.510 0.126 0.000 1.089 83 N CA -1.317 51.787 53.050 0.090 0.000 1.021 83 N CB 1.876 40.398 38.487 0.059 0.000 1.618 83 N HN -0.261 nan 8.380 nan 0.000 0.554 84 P HA 0.050 nan 4.420 nan 0.000 0.217 84 P C 1.085 178.463 177.300 0.131 0.000 1.151 84 P CA 1.284 64.485 63.100 0.168 0.000 0.828 84 P CB 0.281 32.124 31.700 0.238 0.000 0.788 85 A N -0.382 122.503 122.820 0.108 0.000 1.940 85 A HA -0.176 4.137 4.320 -0.013 0.000 0.219 85 A C 2.288 179.922 177.584 0.084 0.000 1.176 85 A CA 1.878 53.970 52.037 0.092 0.000 0.631 85 A CB -1.784 17.260 19.000 0.073 0.000 0.814 85 A HN 0.029 nan 8.150 nan 0.000 0.446 86 V N -0.486 119.462 119.914 0.056 0.000 2.261 86 V HA -0.239 3.873 4.120 -0.013 0.000 0.246 86 V C 2.733 178.843 176.094 0.026 0.000 1.047 86 V CA 2.510 64.808 62.300 -0.003 0.000 1.015 86 V CB -1.439 30.329 31.823 -0.091 0.000 0.642 86 V HN 0.593 nan 8.190 nan 0.000 0.446 87 T N 0.454 115.077 114.554 0.115 0.000 2.665 87 T HA -0.209 4.133 4.350 -0.013 0.000 0.268 87 T C 1.801 176.609 174.700 0.179 0.000 1.035 87 T CA 2.122 64.299 62.100 0.127 0.000 1.151 87 T CB -0.372 68.576 68.868 0.133 0.000 0.862 87 T HN 0.350 nan 8.240 nan 0.000 0.438 88 I N 1.120 121.800 120.570 0.183 0.000 2.252 88 I HA -0.142 4.020 4.170 -0.013 0.000 0.245 88 I C 2.847 179.182 176.117 0.362 0.000 1.102 88 I CA 1.026 62.478 61.300 0.253 0.000 1.385 88 I CB -0.435 37.664 38.000 0.164 0.000 1.064 88 I HN 0.188 nan 8.210 nan 0.000 0.414 89 A N 0.784 123.749 122.820 0.242 0.000 1.902 89 A HA -0.148 4.165 4.320 -0.013 0.000 0.217 89 A C 2.293 180.003 177.584 0.210 0.000 1.181 89 A CA 1.419 53.593 52.037 0.229 0.000 0.623 89 A CB -0.834 18.248 19.000 0.136 0.000 0.818 89 A HN 0.377 nan 8.150 nan 0.000 0.443 90 L N -2.543 118.777 121.223 0.161 0.000 2.141 90 L HA -0.167 4.166 4.340 -0.013 0.000 0.209 90 L C 2.474 179.495 176.870 0.252 0.000 1.094 90 L CA 1.385 56.304 54.840 0.133 0.000 0.763 90 L CB -0.412 41.684 42.059 0.063 0.000 0.908 90 L HN 0.792 nan 8.230 nan 0.000 0.437 91 W N 1.007 122.421 121.300 0.190 0.000 2.381 91 W HA -0.238 4.417 4.660 -0.008 0.000 0.301 91 W C 2.781 179.404 176.519 0.174 0.000 1.205 91 W CA 1.566 59.040 57.345 0.214 0.000 1.285 91 W CB -0.252 29.346 29.460 0.231 0.000 1.133 91 W HN 0.193 nan 8.180 nan 0.000 0.521 92 S N -0.101 115.723 115.700 0.206 0.000 2.537 92 S HA -0.142 4.320 4.470 -0.013 0.000 0.240 92 S C 1.471 176.098 174.600 0.045 0.000 0.981 92 S CA 1.405 59.639 58.200 0.057 0.000 0.948 92 S CB -0.784 62.706 63.200 0.483 0.000 0.759 92 S HN 0.432 nan 8.310 nan 0.000 0.531 93 I N 0.570 121.069 120.570 -0.118 0.000 3.956 93 I HA 0.292 4.455 4.170 -0.013 0.000 0.333 93 I C 1.620 177.590 176.117 -0.245 0.000 1.302 93 I CA 0.284 61.395 61.300 -0.314 0.000 1.122 93 I CB -0.177 37.651 38.000 -0.287 0.000 1.013 93 I HN 0.485 nan 8.210 nan 0.000 0.405 94 G N 2.041 110.709 108.800 -0.219 0.000 2.160 94 G HA2 -0.256 3.697 3.960 -0.013 0.000 0.244 94 G HA3 -0.256 3.697 3.960 -0.013 0.000 0.244 94 G C 0.863 175.727 174.900 -0.060 0.000 1.022 94 G CA -0.062 44.937 45.100 -0.168 0.000 0.741 94 G HN 0.228 nan 8.290 nan 0.000 0.508 95 R N -1.395 119.108 120.500 0.005 0.000 2.312 95 R HA 0.355 4.688 4.340 -0.013 0.000 0.205 95 R C 0.067 176.502 176.300 0.225 0.000 0.904 95 R CA 0.089 56.231 56.100 0.070 0.000 1.052 95 R CB 0.167 30.491 30.300 0.039 0.000 1.014 95 R HN 0.490 nan 8.270 nan 0.000 0.503 96 F N 2.210 122.195 119.950 0.058 0.000 2.561 96 F HA 0.429 4.947 4.527 -0.015 0.000 0.313 96 F C -2.354 173.544 175.800 0.164 0.000 1.126 96 F CA -3.067 54.993 58.000 0.099 0.000 0.918 96 F CB 1.978 41.069 39.000 0.151 0.000 1.199 96 F HN -0.181 nan 8.300 nan 0.000 0.444 97 P HA 0.132 nan 4.420 nan 0.000 0.267 97 P C 0.509 177.733 177.300 -0.127 0.000 1.205 97 P CA 0.332 63.258 63.100 -0.289 0.000 0.765 97 P CB 1.066 32.509 31.700 -0.429 0.000 0.828 98 G N 3.479 112.406 108.800 0.212 0.000 2.442 98 G HA2 -0.360 3.593 3.960 -0.013 0.000 0.219 98 G HA3 -0.360 3.593 3.960 -0.013 0.000 0.219 98 G C 1.808 176.680 174.900 -0.047 0.000 1.141 98 G CA 0.980 46.193 45.100 0.187 0.000 0.763 98 G HN 0.631 nan 8.290 nan 0.000 0.554 99 R N 0.583 121.048 120.500 -0.057 0.000 2.200 99 R HA 0.020 4.352 4.340 -0.013 0.000 0.234 99 R C 2.091 178.337 176.300 -0.089 0.000 1.127 99 R CA 2.010 58.067 56.100 -0.072 0.000 0.989 99 R CB -0.783 29.476 30.300 -0.068 0.000 0.869 99 R HN 0.604 nan 8.270 nan 0.000 0.459 100 E N -0.509 119.585 120.200 -0.177 0.000 2.498 100 E HA 0.098 4.440 4.350 -0.013 0.000 0.203 100 E C 1.700 178.365 176.600 0.108 0.000 1.013 100 E CA 0.364 56.682 56.400 -0.135 0.000 0.927 100 E CB 0.723 30.116 29.700 -0.511 0.000 1.012 100 E HN 0.339 nan 8.360 nan 0.000 0.482 101 V N 0.509 120.480 119.914 0.095 0.000 2.307 101 V HA -0.213 3.900 4.120 -0.013 0.000 0.245 101 V C 2.220 178.377 176.094 0.106 0.000 1.045 101 V CA 1.229 63.628 62.300 0.165 0.000 1.024 101 V CB -0.375 31.399 31.823 -0.081 0.000 0.651 101 V HN 0.135 nan 8.190 nan 0.000 0.449 102 V N 0.448 120.374 119.914 0.020 0.000 2.358 102 V HA -0.116 3.997 4.120 -0.013 0.000 0.246 102 V C 0.147 176.302 176.094 0.101 0.000 1.047 102 V CA 2.424 64.730 62.300 0.010 0.000 1.035 102 V CB -1.409 30.391 31.823 -0.038 0.000 0.658 102 V HN 0.505 nan 8.190 nan 0.000 0.452 103 P HA -0.152 nan 4.420 nan 0.000 0.217 103 P C 1.402 178.967 177.300 0.443 0.000 1.150 103 P CA 1.541 64.832 63.100 0.318 0.000 0.832 103 P CB -0.075 31.807 31.700 0.303 0.000 0.787 104 Y N -0.716 119.682 120.300 0.163 0.000 2.163 104 Y HA -0.150 4.393 4.550 -0.012 0.000 0.288 104 Y C 2.319 178.219 175.900 -0.001 0.000 1.136 104 Y CA 0.682 58.817 58.100 0.057 0.000 1.147 104 Y CB -0.471 38.003 38.460 0.024 0.000 0.987 104 Y HN -0.181 nan 8.280 nan 0.000 0.509 105 I N -1.120 119.553 120.570 0.172 0.000 2.286 105 I HA -0.300 3.862 4.170 -0.013 0.000 0.248 105 I C 2.115 178.243 176.117 0.018 0.000 1.115 105 I CA 0.855 62.207 61.300 0.087 0.000 1.392 105 I CB -0.474 37.523 38.000 -0.005 0.000 1.065 105 I HN 0.074 nan 8.210 nan 0.000 0.418 106 V N 1.154 121.066 119.914 -0.003 0.000 2.295 106 V HA -0.317 3.795 4.120 -0.013 0.000 0.246 106 V C 2.759 178.869 176.094 0.027 0.000 1.049 106 V CA 2.064 64.378 62.300 0.024 0.000 1.024 106 V CB -0.951 30.965 31.823 0.154 0.000 0.648 106 V HN 0.506 nan 8.190 nan 0.000 0.447 107 A N -0.920 121.770 122.820 -0.217 0.000 1.908 107 A HA -0.321 3.992 4.320 -0.013 0.000 0.218 107 A C 2.151 179.541 177.584 -0.323 0.000 1.181 107 A CA 2.177 53.733 52.037 -0.802 0.000 0.627 107 A CB -0.482 17.671 19.000 -1.412 0.000 0.818 107 A HN 0.635 nan 8.150 nan 0.000 0.445 108 Q N -1.399 118.326 119.800 -0.125 0.000 2.020 108 Q HA -0.101 4.231 4.340 -0.013 0.000 0.202 108 Q C 1.858 177.931 176.000 0.121 0.000 0.982 108 Q CA 1.774 57.589 55.803 0.020 0.000 0.838 108 Q CB -0.319 28.482 28.738 0.105 0.000 0.899 108 Q HN 0.751 nan 8.270 nan 0.000 0.423 109 F N 0.363 120.251 119.950 -0.103 0.000 2.102 109 F HA -0.225 4.294 4.527 -0.013 0.000 0.298 109 F C 2.117 177.917 175.800 -0.000 0.000 1.105 109 F CA 0.842 58.740 58.000 -0.170 0.000 1.239 109 F CB -0.088 38.649 39.000 -0.438 0.000 0.991 109 F HN 0.054 nan 8.300 nan 0.000 0.474 110 I N -0.256 120.433 120.570 0.198 0.000 2.208 110 I HA -0.284 3.878 4.170 -0.013 0.000 0.245 110 I C 2.731 178.956 176.117 0.181 0.000 1.097 110 I CA 1.579 62.993 61.300 0.190 0.000 1.363 110 I CB -1.115 36.977 38.000 0.153 0.000 1.051 110 I HN 0.212 nan 8.210 nan 0.000 0.413 111 G N 0.262 109.135 108.800 0.121 0.000 2.422 111 G HA2 -0.207 3.746 3.960 -0.013 0.000 0.218 111 G HA3 -0.207 3.746 3.960 -0.013 0.000 0.218 111 G C 1.848 176.896 174.900 0.246 0.000 1.146 111 G CA 0.792 45.997 45.100 0.174 0.000 0.769 111 G HN 0.499 nan 8.290 nan 0.000 0.547 112 A N 1.210 124.141 122.820 0.184 0.000 1.873 112 A HA 0.301 4.613 4.320 -0.013 0.000 0.215 112 A C 2.822 180.539 177.584 0.221 0.000 1.186 112 A CA 2.193 54.332 52.037 0.169 0.000 0.616 112 A CB -0.810 18.258 19.000 0.114 0.000 0.823 112 A HN 0.748 nan 8.150 nan 0.000 0.442 113 A N -0.722 122.285 122.820 0.313 0.000 1.902 113 A HA -0.017 4.296 4.320 -0.013 0.000 0.217 113 A C 2.048 179.777 177.584 0.241 0.000 1.181 113 A CA 1.697 53.908 52.037 0.289 0.000 0.623 113 A CB -0.558 18.681 19.000 0.399 0.000 0.818 113 A HN 0.397 nan 8.150 nan 0.000 0.443 114 L N -0.144 121.251 121.223 0.288 0.000 2.046 114 L HA -0.074 4.258 4.340 -0.013 0.000 0.208 114 L C 2.713 179.884 176.870 0.503 0.000 1.077 114 L CA 1.987 57.035 54.840 0.346 0.000 0.747 114 L CB -1.084 41.166 42.059 0.318 0.000 0.896 114 L HN 0.400 nan 8.230 nan 0.000 0.432 115 G N -2.450 106.646 108.800 0.493 0.000 2.402 115 G HA2 -0.252 3.700 3.960 -0.013 0.000 0.216 115 G HA3 -0.252 3.700 3.960 -0.013 0.000 0.216 115 G C 1.849 176.814 174.900 0.107 0.000 1.162 115 G CA 0.952 46.151 45.100 0.165 0.000 0.777 115 G HN 0.385 nan 8.290 nan 0.000 0.539 116 S N -0.222 115.520 115.700 0.071 0.000 2.345 116 S HA -0.044 4.419 4.470 -0.013 0.000 0.220 116 S C 2.406 177.040 174.600 0.056 0.000 1.031 116 S CA 1.016 59.211 58.200 -0.008 0.000 0.996 116 S CB -0.284 62.906 63.200 -0.017 0.000 0.882 116 S HN 0.173 nan 8.310 nan 0.000 0.445 117 L N 1.587 122.877 121.223 0.112 0.000 2.012 117 L HA -0.085 4.248 4.340 -0.013 0.000 0.210 117 L C 2.324 179.283 176.870 0.149 0.000 1.073 117 L CA 1.328 56.238 54.840 0.118 0.000 0.748 117 L CB -0.578 41.561 42.059 0.133 0.000 0.891 117 L HN 0.326 nan 8.230 nan 0.000 0.431 118 L N -1.857 119.519 121.223 0.255 0.000 2.046 118 L HA -0.256 4.077 4.340 -0.013 0.000 0.208 118 L C 2.457 179.487 176.870 0.266 0.000 1.077 118 L CA 1.791 56.829 54.840 0.331 0.000 0.747 118 L CB -1.141 41.271 42.059 0.587 0.000 0.896 118 L HN 0.263 nan 8.230 nan 0.000 0.432 119 F N 0.226 120.119 119.950 -0.095 0.000 2.095 119 F HA -0.304 4.216 4.527 -0.012 0.000 0.298 119 F C 2.426 178.071 175.800 -0.259 0.000 1.104 119 F CA 1.463 59.130 58.000 -0.555 0.000 1.232 119 F CB -0.243 38.182 39.000 -0.959 0.000 0.987 119 F HN 0.049 nan 8.300 nan 0.000 0.475 120 L N 0.995 122.255 121.223 0.062 0.000 1.997 120 L HA -0.205 4.127 4.340 -0.013 0.000 0.216 120 L C 2.449 179.286 176.870 -0.055 0.000 1.074 120 L CA 2.352 57.200 54.840 0.013 0.000 0.763 120 L CB -1.579 40.496 42.059 0.028 0.000 0.890 120 L HN 0.176 nan 8.230 nan 0.000 0.434 121 A N -1.420 121.389 122.820 -0.019 0.000 1.908 121 A HA -0.260 4.053 4.320 -0.013 0.000 0.218 121 A C 2.429 179.971 177.584 -0.069 0.000 1.181 121 A CA 1.923 53.948 52.037 -0.020 0.000 0.627 121 A CB -1.551 17.466 19.000 0.028 0.000 0.818 121 A HN 0.670 nan 8.150 nan 0.000 0.445 122 C N -1.549 117.682 119.300 -0.114 0.000 2.413 122 C HA -0.060 4.393 4.460 -0.013 0.000 0.276 122 C C 2.748 177.589 174.990 -0.249 0.000 1.248 122 C CA 1.369 60.281 59.018 -0.177 0.000 1.742 122 C CB -1.039 26.560 27.740 -0.235 0.000 2.017 122 C HN 0.471 nan 8.230 nan 0.000 0.481 123 V N -0.841 118.870 119.914 -0.338 0.000 2.581 123 V HA 0.420 4.533 4.120 -0.013 0.000 0.240 123 V C 1.119 177.122 176.094 -0.152 0.000 1.054 123 V CA 1.485 63.612 62.300 -0.288 0.000 1.076 123 V CB -0.734 30.864 31.823 -0.374 0.000 0.748 123 V HN 0.746 nan 8.190 nan 0.000 0.474 124 G N -0.452 108.278 108.800 -0.117 0.000 2.354 124 G HA2 0.002 3.954 3.960 -0.013 0.000 0.582 124 G HA3 0.002 3.954 3.960 -0.013 0.000 0.582 124 G C -2.619 172.251 174.900 -0.051 0.000 1.316 124 G CA -0.202 44.857 45.100 -0.069 0.000 0.995 124 G HN 0.049 nan 8.290 nan 0.000 0.573 125 P HA 0.012 nan 4.420 nan 0.000 0.218 125 P C 2.248 179.528 177.300 -0.032 0.000 1.148 125 P CA 2.569 65.651 63.100 -0.031 0.000 0.822 125 P CB -0.040 31.643 31.700 -0.028 0.000 0.784 126 A N 0.673 123.472 122.820 -0.035 0.000 1.940 126 A HA -0.273 4.039 4.320 -0.013 0.000 0.221 126 A C 2.367 179.935 177.584 -0.027 0.000 1.190 126 A CA 2.524 54.541 52.037 -0.034 0.000 0.647 126 A CB -1.698 17.280 19.000 -0.036 0.000 0.821 126 A HN 0.236 nan 8.150 nan 0.000 0.457 127 A N -0.951 121.860 122.820 -0.015 0.000 1.986 127 A HA 0.074 4.386 4.320 -0.013 0.000 0.220 127 A C 2.359 179.939 177.584 -0.006 0.000 1.171 127 A CA 2.568 54.620 52.037 0.027 0.000 0.640 127 A CB -0.708 18.336 19.000 0.073 0.000 0.811 127 A HN 1.177 nan 8.150 nan 0.000 0.451 128 A N -1.288 121.515 122.820 -0.029 0.000 1.938 128 A HA 0.144 4.456 4.320 -0.013 0.000 0.207 128 A C 2.326 179.873 177.584 -0.063 0.000 1.292 128 A CA 1.668 53.672 52.037 -0.054 0.000 0.700 128 A CB -1.030 17.938 19.000 -0.052 0.000 0.947 128 A HN 0.667 nan 8.150 nan 0.000 0.476 129 T N -2.052 112.471 114.554 -0.051 0.000 2.833 129 T HA -0.067 4.276 4.350 -0.013 0.000 0.269 129 T C 1.484 176.152 174.700 -0.054 0.000 1.054 129 T CA 1.816 63.885 62.100 -0.052 0.000 1.135 129 T CB -0.301 68.542 68.868 -0.042 0.000 0.869 129 T HN 0.092 nan 8.240 nan 0.000 0.466 130 V N 0.436 120.320 119.914 -0.050 0.000 3.212 130 V HA 0.398 4.511 4.120 -0.013 0.000 0.244 130 V C 2.757 178.814 176.094 -0.061 0.000 1.151 130 V CA 0.791 63.060 62.300 -0.052 0.000 1.119 130 V CB -0.367 31.430 31.823 -0.043 0.000 0.838 130 V HN 0.579 nan 8.190 nan 0.000 0.470 131 G N -0.339 108.425 108.800 -0.058 0.000 2.796 131 G HA2 0.338 4.291 3.960 -0.013 0.000 0.210 131 G HA3 0.338 4.291 3.960 -0.013 0.000 0.210 131 G C 1.373 176.216 174.900 -0.095 0.000 1.146 131 G CA 0.680 45.737 45.100 -0.071 0.000 0.779 131 G HN 0.894 nan 8.290 nan 0.000 0.535 132 G N 0.502 109.245 108.800 -0.096 0.000 2.168 132 G HA2 -0.303 3.650 3.960 -0.013 0.000 0.257 132 G HA3 -0.303 3.650 3.960 -0.013 0.000 0.257 132 G C 0.864 175.688 174.900 -0.126 0.000 0.997 132 G CA 0.287 45.316 45.100 -0.119 0.000 0.708 132 G HN 1.123 nan 8.290 nan 0.000 0.520 133 L N -2.461 118.690 121.223 -0.119 0.000 3.970 133 L HA -0.255 4.077 4.340 -0.013 0.000 0.425 133 L C 1.973 178.732 176.870 -0.186 0.000 1.162 133 L CA 0.931 55.679 54.840 -0.153 0.000 0.968 133 L CB -1.503 40.480 42.059 -0.126 0.000 1.896 133 L HN 1.992 nan 8.230 nan 0.000 1.006 134 G N -1.018 107.688 108.800 -0.157 0.000 2.258 134 G HA2 -0.153 3.799 3.960 -0.013 0.000 0.274 134 G HA3 -0.153 3.799 3.960 -0.013 0.000 0.274 134 G C 0.514 175.387 174.900 -0.046 0.000 1.021 134 G CA 0.626 45.662 45.100 -0.107 0.000 0.798 134 G HN 1.245 nan 8.290 nan 0.000 0.507 135 A N -0.018 122.770 122.820 -0.053 0.000 2.425 135 A HA 0.709 5.021 4.320 -0.013 0.000 0.242 135 A C 1.038 178.634 177.584 0.019 0.000 1.077 135 A CA 0.927 52.975 52.037 0.018 0.000 0.781 135 A CB 0.297 19.306 19.000 0.016 0.000 1.020 135 A HN 1.677 nan 8.150 nan 0.000 0.494 136 T N -0.810 113.738 114.554 -0.010 0.000 2.882 136 T HA 0.729 5.072 4.350 -0.013 0.000 0.287 136 T C -0.185 174.510 174.700 -0.008 0.000 0.992 136 T CA 0.083 62.097 62.100 -0.144 0.000 1.076 136 T CB 1.371 69.871 68.868 -0.613 0.000 0.961 136 T HN 2.077 nan 8.240 nan 0.000 0.490 137 A N 2.850 125.724 122.820 0.089 0.000 2.583 137 A HA 0.729 5.041 4.320 -0.013 0.000 0.292 137 A C -3.199 174.397 177.584 0.020 0.000 1.045 137 A CA -1.626 50.432 52.037 0.035 0.000 0.672 137 A CB 0.344 19.118 19.000 -0.376 0.000 1.283 137 A HN 0.626 nan 8.150 nan 0.000 0.419 138 P HA 0.421 nan 4.420 nan 0.000 0.269 138 P C -0.753 176.596 177.300 0.081 0.000 1.217 138 P CA 0.329 63.503 63.100 0.123 0.000 0.783 138 P CB 0.140 31.891 31.700 0.085 0.000 0.898 139 F N 0.994 120.975 119.950 0.051 0.000 2.450 139 F HA 0.394 4.913 4.527 -0.012 0.000 0.328 139 F C -1.623 174.264 175.800 0.146 0.000 1.068 139 F CA -2.365 55.671 58.000 0.060 0.000 1.007 139 F CB -0.268 38.733 39.000 0.002 0.000 1.251 139 F HN 0.165 nan 8.300 nan 0.000 0.492 140 P HA 0.095 nan 4.420 nan 0.000 0.256 140 P C 0.401 177.890 177.300 0.316 0.000 1.173 140 P CA 1.190 64.457 63.100 0.278 0.000 0.768 140 P CB -0.148 31.730 31.700 0.297 0.000 0.758 141 G N 3.169 112.080 108.800 0.185 0.000 2.132 141 G HA2 -0.184 3.768 3.960 -0.013 0.000 0.228 141 G HA3 -0.184 3.768 3.960 -0.013 0.000 0.228 141 G C -0.076 174.893 174.900 0.115 0.000 1.000 141 G CA -0.595 44.576 45.100 0.119 0.000 0.693 141 G HN 0.486 nan 8.290 nan 0.000 0.515 142 I N 1.652 122.315 120.570 0.155 0.000 2.411 142 I HA 0.470 4.633 4.170 -0.013 0.000 0.284 142 I C 1.169 177.353 176.117 0.112 0.000 1.012 142 I CA -0.351 61.029 61.300 0.132 0.000 1.119 142 I CB 0.770 38.887 38.000 0.195 0.000 1.261 142 I HN 0.149 nan 8.210 nan 0.000 0.448 143 G N 4.899 113.732 108.800 0.054 0.000 2.651 143 G HA2 0.102 4.054 3.960 -0.013 0.000 0.260 143 G HA3 0.102 4.054 3.960 -0.013 0.000 0.260 143 G C 0.745 175.671 174.900 0.043 0.000 1.216 143 G CA -0.177 44.947 45.100 0.039 0.000 0.913 143 G HN 0.691 nan 8.290 nan 0.000 0.535 144 Y N -1.048 119.296 120.300 0.073 0.000 2.242 144 Y HA 0.037 4.579 4.550 -0.013 0.000 0.291 144 Y C 2.425 178.336 175.900 0.019 0.000 1.137 144 Y CA 1.025 59.159 58.100 0.057 0.000 1.181 144 Y CB -0.849 37.650 38.460 0.064 0.000 0.989 144 Y HN 0.441 nan 8.280 nan 0.000 0.527 145 G N 0.653 109.067 108.800 -0.643 0.000 2.514 145 G HA2 -0.310 3.642 3.960 -0.013 0.000 0.217 145 G HA3 -0.310 3.642 3.960 -0.013 0.000 0.217 145 G C 1.414 176.215 174.900 -0.165 0.000 1.198 145 G CA 1.328 46.183 45.100 -0.409 0.000 0.780 145 G HN 0.583 nan 8.290 nan 0.000 0.565 146 Q N 0.242 119.959 119.800 -0.139 0.000 2.172 146 Q HA 0.197 4.530 4.340 -0.013 0.000 0.200 146 Q C 2.898 178.877 176.000 -0.036 0.000 0.964 146 Q CA 0.941 56.702 55.803 -0.071 0.000 0.855 146 Q CB -0.198 28.510 28.738 -0.050 0.000 0.918 146 Q HN 0.477 nan 8.270 nan 0.000 0.444 147 A N 1.525 124.336 122.820 -0.015 0.000 1.930 147 A HA -0.158 4.154 4.320 -0.013 0.000 0.217 147 A C 2.174 179.721 177.584 -0.060 0.000 1.175 147 A CA 1.388 53.421 52.037 -0.007 0.000 0.627 147 A CB -0.682 18.332 19.000 0.024 0.000 0.815 147 A HN 0.518 nan 8.150 nan 0.000 0.443 148 I N -2.899 117.640 120.570 -0.052 0.000 2.439 148 I HA -0.038 4.125 4.170 -0.013 0.000 0.251 148 I C 2.120 178.212 176.117 -0.041 0.000 1.139 148 I CA 1.128 62.392 61.300 -0.061 0.000 1.438 148 I CB -0.320 37.665 38.000 -0.024 0.000 1.085 148 I HN 0.178 nan 8.210 nan 0.000 0.427 149 L N 1.727 122.926 121.223 -0.041 0.000 2.056 149 L HA -0.119 4.213 4.340 -0.013 0.000 0.207 149 L C 2.715 179.563 176.870 -0.036 0.000 1.078 149 L CA 2.589 57.404 54.840 -0.043 0.000 0.749 149 L CB -0.923 41.104 42.059 -0.054 0.000 0.901 149 L HN 0.586 nan 8.230 nan 0.000 0.433 150 T N -3.933 110.602 114.554 -0.032 0.000 2.867 150 T HA -0.122 4.221 4.350 -0.013 0.000 0.268 150 T C 1.745 176.437 174.700 -0.013 0.000 1.057 150 T CA 1.070 63.154 62.100 -0.026 0.000 1.136 150 T CB -0.422 68.430 68.868 -0.026 0.000 0.874 150 T HN 0.358 nan 8.240 nan 0.000 0.466 151 E N 1.128 121.322 120.200 -0.010 0.000 2.208 151 E HA 0.112 4.454 4.350 -0.013 0.000 0.193 151 E C 2.480 179.094 176.600 0.024 0.000 0.988 151 E CA 1.016 57.423 56.400 0.012 0.000 0.828 151 E CB -0.324 29.374 29.700 -0.003 0.000 0.763 151 E HN 0.730 nan 8.360 nan 0.000 0.478 152 A N 1.200 124.029 122.820 0.014 0.000 1.854 152 A HA -0.069 4.244 4.320 -0.013 0.000 0.214 152 A C 2.244 179.872 177.584 0.073 0.000 1.192 152 A CA 0.666 52.726 52.037 0.038 0.000 0.611 152 A CB -0.571 18.433 19.000 0.007 0.000 0.832 152 A HN 0.132 nan 8.150 nan 0.000 0.442 153 I N 0.027 120.613 120.570 0.026 0.000 2.335 153 I HA -0.223 3.940 4.170 -0.013 0.000 0.251 153 I C 2.558 178.746 176.117 0.118 0.000 1.129 153 I CA 0.992 62.315 61.300 0.039 0.000 1.402 153 I CB -0.437 37.551 38.000 -0.019 0.000 1.069 153 I HN 0.428 nan 8.210 nan 0.000 0.424 154 G N 0.352 109.193 108.800 0.067 0.000 2.414 154 G HA2 -0.191 3.762 3.960 -0.013 0.000 0.215 154 G HA3 -0.191 3.762 3.960 -0.013 0.000 0.215 154 G C 1.576 176.517 174.900 0.068 0.000 1.188 154 G CA 1.238 46.365 45.100 0.046 0.000 0.783 154 G HN 0.324 nan 8.290 nan 0.000 0.537 155 T N 0.659 115.260 114.554 0.079 0.000 3.085 155 T HA 0.009 4.351 4.350 -0.013 0.000 0.263 155 T C 1.790 176.550 174.700 0.100 0.000 1.127 155 T CA 0.563 62.703 62.100 0.067 0.000 1.103 155 T CB -0.123 68.782 68.868 0.062 0.000 0.921 155 T HN 0.267 nan 8.240 nan 0.000 0.510 156 F N 1.932 121.888 119.950 0.010 0.000 2.113 156 F HA 0.049 4.569 4.527 -0.012 0.000 0.297 156 F C 1.853 177.667 175.800 0.022 0.000 1.103 156 F CA 0.687 58.701 58.000 0.023 0.000 1.248 156 F CB -0.430 38.583 39.000 0.023 0.000 0.999 156 F HN 0.050 nan 8.300 nan 0.000 0.475 157 L N 0.169 121.409 121.223 0.027 0.000 2.056 157 L HA -0.108 4.225 4.340 -0.013 0.000 0.207 157 L C 2.218 179.011 176.870 -0.128 0.000 1.078 157 L CA 1.534 56.320 54.840 -0.089 0.000 0.749 157 L CB -1.185 40.909 42.059 0.058 0.000 0.901 157 L HN 0.350 nan 8.230 nan 0.000 0.433 158 L N -0.537 120.644 121.223 -0.071 0.000 1.956 158 L HA -0.268 4.065 4.340 -0.013 0.000 0.216 158 L C 2.487 179.284 176.870 -0.122 0.000 1.073 158 L CA 2.648 57.442 54.840 -0.076 0.000 0.762 158 L CB -1.017 41.014 42.059 -0.047 0.000 0.889 158 L HN 0.449 nan 8.230 nan 0.000 0.433 159 M N -1.102 118.419 119.600 -0.131 0.000 2.149 159 M HA -0.193 4.279 4.480 -0.013 0.000 0.261 159 M C 2.032 178.200 176.300 -0.220 0.000 1.064 159 M CA 1.680 56.891 55.300 -0.148 0.000 1.102 159 M CB -0.731 31.813 32.600 -0.093 0.000 1.369 159 M HN 0.376 nan 8.290 nan 0.000 0.408 160 L N -0.853 120.190 121.223 -0.301 0.000 2.079 160 L HA -0.160 4.172 4.340 -0.013 0.000 0.210 160 L C 2.182 178.926 176.870 -0.210 0.000 1.081 160 L CA 1.533 56.199 54.840 -0.290 0.000 0.752 160 L CB -0.721 41.080 42.059 -0.430 0.000 0.896 160 L HN 0.191 nan 8.230 nan 0.000 0.433 161 V N -0.527 119.284 119.914 -0.172 0.000 2.379 161 V HA -0.270 3.842 4.120 -0.013 0.000 0.245 161 V C 2.406 178.401 176.094 -0.166 0.000 1.044 161 V CA 1.908 64.132 62.300 -0.128 0.000 1.036 161 V CB -0.342 31.431 31.823 -0.083 0.000 0.664 161 V HN 0.390 nan 8.190 nan 0.000 0.453 162 I N -0.568 119.895 120.570 -0.179 0.000 2.315 162 I HA -0.302 3.860 4.170 -0.013 0.000 0.251 162 I C 2.494 178.451 176.117 -0.266 0.000 1.125 162 I CA 1.346 62.531 61.300 -0.191 0.000 1.392 162 I CB -0.338 37.557 38.000 -0.176 0.000 1.065 162 I HN 0.284 nan 8.210 nan 0.000 0.424 163 M N -0.005 119.357 119.600 -0.396 0.000 2.123 163 M HA -0.044 4.429 4.480 -0.013 0.000 0.263 163 M C 2.421 178.294 176.300 -0.711 0.000 1.069 163 M CA 1.812 56.703 55.300 -0.682 0.000 1.133 163 M CB -1.737 30.159 32.600 -1.173 0.000 1.356 163 M HN 0.293 nan 8.290 nan 0.000 0.415 164 G N -1.405 107.073 108.800 -0.538 0.000 2.464 164 G HA2 0.023 3.975 3.960 -0.013 0.000 0.217 164 G HA3 0.023 3.975 3.960 -0.013 0.000 0.217 164 G C 1.418 176.263 174.900 -0.092 0.000 1.138 164 G CA 0.476 45.452 45.100 -0.206 0.000 0.793 164 G HN 0.368 nan 8.290 nan 0.000 0.539 165 V N -0.832 119.017 119.914 -0.110 0.000 3.432 165 V HA 0.645 4.758 4.120 -0.013 0.000 0.298 165 V C 1.506 177.570 176.094 -0.050 0.000 1.464 165 V CA 1.190 63.461 62.300 -0.049 0.000 1.046 165 V CB 0.802 32.612 31.823 -0.022 0.000 0.887 165 V HN 0.405 nan 8.190 nan 0.000 0.441 166 A N -1.041 121.721 122.820 -0.097 0.000 1.852 166 A HA 0.243 4.555 4.320 -0.013 0.000 0.205 166 A C 1.611 179.139 177.584 -0.093 0.000 1.757 166 A CA 1.123 53.107 52.037 -0.089 0.000 1.088 166 A CB 0.220 19.152 19.000 -0.114 0.000 1.079 166 A HN 0.171 nan 8.150 nan 0.000 0.524 167 V N 1.173 121.002 119.914 -0.142 0.000 2.407 167 V HA -0.050 4.063 4.120 -0.013 0.000 0.245 167 V C 0.866 176.910 176.094 -0.084 0.000 1.041 167 V CA 1.260 63.487 62.300 -0.122 0.000 1.040 167 V CB -0.598 31.122 31.823 -0.170 0.000 0.671 167 V HN 0.523 nan 8.190 nan 0.000 0.455 168 D N 1.216 121.559 120.400 -0.096 0.000 2.382 168 D HA -0.036 4.597 4.640 -0.013 0.000 0.259 168 D C 1.247 177.550 176.300 0.005 0.000 1.224 168 D CA 0.013 54.005 54.000 -0.012 0.000 0.894 168 D CB 1.214 42.044 40.800 0.050 0.000 1.127 168 D HN 0.254 nan 8.370 nan 0.000 0.487 169 E N 3.752 123.959 120.200 0.012 0.000 2.253 169 E HA -0.232 4.111 4.350 -0.013 0.000 0.202 169 E C 1.312 177.923 176.600 0.019 0.000 1.014 169 E CA 0.927 57.335 56.400 0.014 0.000 0.823 169 E CB -0.038 29.669 29.700 0.012 0.000 0.736 169 E HN 0.537 nan 8.360 nan 0.000 0.478 170 R N 0.356 120.871 120.500 0.025 0.000 2.320 170 R HA 0.251 4.584 4.340 -0.013 0.000 0.211 170 R C 0.277 176.592 176.300 0.025 0.000 0.931 170 R CA 0.184 56.298 56.100 0.024 0.000 1.071 170 R CB 0.264 30.578 30.300 0.023 0.000 1.025 170 R HN -0.017 nan 8.270 nan 0.000 0.495 171 A N 3.182 126.017 122.820 0.025 0.000 2.409 171 A HA 0.275 4.587 4.320 -0.013 0.000 0.262 171 A C -1.991 175.624 177.584 0.051 0.000 1.113 171 A CA -1.215 50.837 52.037 0.026 0.000 0.790 171 A CB -0.023 18.985 19.000 0.012 0.000 1.046 171 A HN -0.006 nan 8.150 nan 0.000 0.496 172 P HA 0.243 nan 4.420 nan 0.000 0.266 172 P C -2.724 174.720 177.300 0.240 0.000 1.215 172 P CA -0.880 62.297 63.100 0.128 0.000 0.763 172 P CB 0.024 31.756 31.700 0.053 0.000 0.806 173 P HA 0.201 nan 4.420 nan 0.000 0.275 173 P C 1.060 178.451 177.300 0.151 0.000 1.227 173 P CA 0.524 63.710 63.100 0.143 0.000 0.781 173 P CB 0.491 32.245 31.700 0.090 0.000 0.906 174 G N 1.232 110.098 108.800 0.110 0.000 2.234 174 G HA2 -0.333 3.620 3.960 -0.013 0.000 0.235 174 G HA3 -0.333 3.620 3.960 -0.013 0.000 0.235 174 G C 0.777 175.711 174.900 0.058 0.000 0.997 174 G CA -0.114 45.028 45.100 0.071 0.000 0.623 174 G HN 0.432 nan 8.290 nan 0.000 0.514 175 F N 1.695 121.711 119.950 0.111 0.000 2.512 175 F HA 0.404 4.923 4.527 -0.013 0.000 0.296 175 F C 2.900 178.729 175.800 0.047 0.000 1.110 175 F CA 1.532 59.595 58.000 0.104 0.000 1.446 175 F CB -0.303 38.731 39.000 0.057 0.000 1.092 175 F HN 0.346 nan 8.300 nan 0.000 0.554 176 A N 0.955 123.847 122.820 0.121 0.000 1.883 176 A HA -0.329 3.983 4.320 -0.013 0.000 0.222 176 A C 2.597 180.079 177.584 -0.170 0.000 1.339 176 A CA 2.598 54.608 52.037 -0.046 0.000 0.692 176 A CB -1.643 17.290 19.000 -0.110 0.000 0.845 176 A HN 0.420 nan 8.150 nan 0.000 0.467 177 G N -1.021 107.467 108.800 -0.519 0.000 2.459 177 G HA2 -0.132 3.820 3.960 -0.013 0.000 0.217 177 G HA3 -0.132 3.820 3.960 -0.013 0.000 0.217 177 G C 1.527 176.318 174.900 -0.182 0.000 1.183 177 G CA 1.338 46.007 45.100 -0.719 0.000 0.776 177 G HN 0.570 nan 8.290 nan 0.000 0.552 178 L N 0.622 121.920 121.223 0.124 0.000 1.989 178 L HA -0.058 4.274 4.340 -0.013 0.000 0.211 178 L C 3.052 180.005 176.870 0.139 0.000 1.071 178 L CA 1.582 56.569 54.840 0.244 0.000 0.749 178 L CB -0.609 41.628 42.059 0.296 0.000 0.890 178 L HN 0.106 nan 8.230 nan 0.000 0.431 179 V N -0.204 119.793 119.914 0.139 0.000 2.261 179 V HA -0.329 3.783 4.120 -0.013 0.000 0.246 179 V C 2.499 178.619 176.094 0.043 0.000 1.047 179 V CA 2.254 64.614 62.300 0.101 0.000 1.015 179 V CB -0.539 31.341 31.823 0.096 0.000 0.642 179 V HN 0.426 nan 8.190 nan 0.000 0.446 180 I N 0.597 121.168 120.570 0.002 0.000 2.208 180 I HA -0.209 3.954 4.170 -0.013 0.000 0.245 180 I C 2.512 178.626 176.117 -0.005 0.000 1.097 180 I CA 1.767 63.052 61.300 -0.025 0.000 1.363 180 I CB -0.853 37.108 38.000 -0.065 0.000 1.051 180 I HN 0.438 nan 8.210 nan 0.000 0.413 181 G N 0.855 109.661 108.800 0.010 0.000 2.434 181 G HA2 -0.169 3.784 3.960 -0.013 0.000 0.214 181 G HA3 -0.169 3.784 3.960 -0.013 0.000 0.214 181 G C 1.675 176.603 174.900 0.046 0.000 1.202 181 G CA 0.294 45.413 45.100 0.032 0.000 0.788 181 G HN 0.245 nan 8.290 nan 0.000 0.539 182 L N 0.687 121.946 121.223 0.061 0.000 2.081 182 L HA -0.138 4.194 4.340 -0.013 0.000 0.212 182 L C 3.188 180.099 176.870 0.068 0.000 1.080 182 L CA 1.568 56.455 54.840 0.077 0.000 0.754 182 L CB -0.712 41.407 42.059 0.099 0.000 0.893 182 L HN 0.212 nan 8.230 nan 0.000 0.433 183 T N -0.714 113.867 114.554 0.044 0.000 2.708 183 T HA -0.168 4.174 4.350 -0.013 0.000 0.266 183 T C 2.011 176.719 174.700 0.013 0.000 1.037 183 T CA 1.414 63.530 62.100 0.027 0.000 1.146 183 T CB -0.274 68.596 68.868 0.003 0.000 0.865 183 T HN 0.060 nan 8.240 nan 0.000 0.435 184 V N 1.560 121.476 119.914 0.002 0.000 2.252 184 V HA -0.190 3.922 4.120 -0.013 0.000 0.249 184 V C 2.887 178.964 176.094 -0.028 0.000 1.056 184 V CA 2.119 64.403 62.300 -0.027 0.000 1.022 184 V CB -1.495 30.317 31.823 -0.018 0.000 0.641 184 V HN 0.627 nan 8.190 nan 0.000 0.445 185 G N -0.078 108.732 108.800 0.017 0.000 2.513 185 G HA2 -0.264 3.688 3.960 -0.013 0.000 0.219 185 G HA3 -0.264 3.688 3.960 -0.013 0.000 0.219 185 G C 1.620 176.564 174.900 0.074 0.000 1.160 185 G CA 1.229 46.347 45.100 0.030 0.000 0.767 185 G HN 0.626 nan 8.290 nan 0.000 0.571 186 G N 0.925 109.782 108.800 0.094 0.000 2.421 186 G HA2 -0.165 3.787 3.960 -0.013 0.000 0.216 186 G HA3 -0.165 3.787 3.960 -0.013 0.000 0.216 186 G C 1.804 176.720 174.900 0.028 0.000 1.171 186 G CA 0.929 46.089 45.100 0.101 0.000 0.775 186 G HN 0.464 nan 8.290 nan 0.000 0.543 187 I N 0.661 121.221 120.570 -0.017 0.000 2.179 187 I HA -0.160 4.002 4.170 -0.013 0.000 0.242 187 I C 2.692 178.730 176.117 -0.131 0.000 1.088 187 I CA 0.858 62.120 61.300 -0.064 0.000 1.357 187 I CB -0.241 37.719 38.000 -0.065 0.000 1.051 187 I HN 0.138 nan 8.210 nan 0.000 0.409 188 I N 0.333 120.813 120.570 -0.150 0.000 2.163 188 I HA -0.322 3.840 4.170 -0.013 0.000 0.243 188 I C 2.583 178.548 176.117 -0.254 0.000 1.085 188 I CA 1.715 62.875 61.300 -0.232 0.000 1.347 188 I CB -0.784 37.102 38.000 -0.190 0.000 1.044 188 I HN 0.286 nan 8.210 nan 0.000 0.408 189 T N 0.256 114.773 114.554 -0.061 0.000 2.653 189 T HA -0.212 4.130 4.350 -0.013 0.000 0.268 189 T C 1.840 176.430 174.700 -0.183 0.000 1.035 189 T CA 2.307 64.407 62.100 -0.000 0.000 1.154 189 T CB -0.376 68.602 68.868 0.185 0.000 0.862 189 T HN 0.432 nan 8.240 nan 0.000 0.441 190 T N 1.612 116.063 114.554 -0.171 0.000 2.814 190 T HA 0.145 4.487 4.350 -0.013 0.000 0.254 190 T C 1.841 176.357 174.700 -0.306 0.000 1.037 190 T CA 0.460 62.448 62.100 -0.187 0.000 1.143 190 T CB -0.084 68.720 68.868 -0.107 0.000 0.866 190 T HN 0.171 nan 8.240 nan 0.000 0.431 191 I N 1.801 122.180 120.570 -0.318 0.000 3.059 191 I HA 0.088 4.251 4.170 -0.013 0.000 0.270 191 I C 2.682 178.467 176.117 -0.553 0.000 1.238 191 I CA 0.477 61.581 61.300 -0.328 0.000 1.478 191 I CB -1.709 36.165 38.000 -0.210 0.000 1.097 191 I HN 0.277 nan 8.210 nan 0.000 0.455 192 G N 1.433 109.686 108.800 -0.913 0.000 2.529 192 G HA2 -0.345 3.607 3.960 -0.013 0.000 0.219 192 G HA3 -0.345 3.607 3.960 -0.013 0.000 0.219 192 G C 1.378 175.275 174.900 -1.672 0.000 1.177 192 G CA 0.978 45.101 45.100 -1.628 0.000 0.773 192 G HN 0.400 nan 8.290 nan 0.000 0.573 193 N N -0.340 117.418 118.700 -1.571 0.000 2.434 193 N HA 0.222 4.954 4.740 -0.013 0.000 0.196 193 N C 1.660 176.371 175.510 -1.332 0.000 1.183 193 N CA -0.032 52.150 53.050 -1.446 0.000 0.849 193 N CB -0.012 38.041 38.487 -0.724 0.000 0.992 193 N HN 0.430 nan 8.380 nan 0.000 0.460 194 I N -2.275 117.836 120.570 -0.765 0.000 3.300 194 I HA 0.044 4.206 4.170 -0.013 0.000 0.279 194 I C 1.292 177.432 176.117 0.037 0.000 1.172 194 I CA 0.746 61.914 61.300 -0.219 0.000 1.431 194 I CB 0.416 38.360 38.000 -0.092 0.000 1.240 194 I HN 0.205 nan 8.210 nan 0.000 0.453 195 T N -3.309 111.253 114.554 0.013 0.000 3.130 195 T HA 0.360 4.702 4.350 -0.013 0.000 0.288 195 T C 1.266 176.174 174.700 0.346 0.000 0.936 195 T CA 0.405 62.677 62.100 0.286 0.000 0.897 195 T CB 0.827 69.830 68.868 0.226 0.000 1.178 195 T HN 0.423 nan 8.240 nan 0.000 0.543 196 G N 1.386 110.310 108.800 0.207 0.000 2.159 196 G HA2 -0.265 3.688 3.960 -0.013 0.000 0.256 196 G HA3 -0.265 3.688 3.960 -0.013 0.000 0.256 196 G C 0.317 175.205 174.900 -0.021 0.000 0.977 196 G CA 0.326 45.549 45.100 0.205 0.000 0.652 196 G HN 1.560 nan 8.290 nan 0.000 0.531 197 S N -0.940 114.704 115.700 -0.093 0.000 3.292 197 S HA -0.201 4.261 4.470 -0.013 0.000 0.360 197 S C 1.716 176.220 174.600 -0.160 0.000 0.930 197 S CA 1.481 59.591 58.200 -0.149 0.000 1.317 197 S CB -1.136 61.894 63.200 -0.283 0.000 0.920 197 S HN 2.056 nan 8.310 nan 0.000 0.540 198 S N 2.239 117.908 115.700 -0.052 0.000 2.336 198 S HA 0.101 4.564 4.470 -0.013 0.000 0.216 198 S C 1.283 175.849 174.600 -0.057 0.000 1.032 198 S CA 1.440 59.584 58.200 -0.094 0.000 0.973 198 S CB -0.334 62.796 63.200 -0.117 0.000 0.888 198 S HN 1.259 nan 8.310 nan 0.000 0.455 199 L N 0.708 121.945 121.223 0.022 0.000 4.696 199 L HA -0.135 4.197 4.340 -0.013 0.000 0.425 199 L C -0.257 176.629 176.870 0.027 0.000 1.115 199 L CA 0.964 55.814 54.840 0.016 0.000 0.996 199 L CB -2.320 39.720 42.059 -0.032 0.000 2.077 199 L HN 0.546 nan 8.230 nan 0.000 0.792 200 N N -2.050 116.671 118.700 0.034 0.000 2.839 200 N HA 0.295 5.027 4.740 -0.013 0.000 0.258 200 N C -2.302 173.212 175.510 0.007 0.000 1.150 200 N CA -1.181 51.885 53.050 0.026 0.000 0.957 200 N CB 1.793 40.293 38.487 0.021 0.000 1.560 200 N HN -0.369 nan 8.380 nan 0.000 0.588 201 P HA -0.017 nan 4.420 nan 0.000 0.216 201 P C 1.019 178.267 177.300 -0.087 0.000 1.153 201 P CA 1.503 64.593 63.100 -0.017 0.000 0.848 201 P CB 0.323 32.077 31.700 0.090 0.000 0.787 202 A N 0.004 122.723 122.820 -0.168 0.000 1.930 202 A HA -0.189 4.123 4.320 -0.013 0.000 0.217 202 A C 2.385 179.892 177.584 -0.130 0.000 1.175 202 A CA 1.256 53.047 52.037 -0.410 0.000 0.627 202 A CB -1.023 17.860 19.000 -0.194 0.000 0.815 202 A HN -0.003 nan 8.150 nan 0.000 0.443 203 R N -0.420 120.053 120.500 -0.044 0.000 2.148 203 R HA -0.062 4.271 4.340 -0.013 0.000 0.223 203 R C 1.633 177.904 176.300 -0.048 0.000 1.088 203 R CA 1.900 58.001 56.100 0.001 0.000 0.985 203 R CB -0.731 29.605 30.300 0.060 0.000 0.880 203 R HN 0.450 nan 8.270 nan 0.000 0.451 204 T N 0.840 115.328 114.554 -0.109 0.000 2.809 204 T HA -0.061 4.281 4.350 -0.013 0.000 0.260 204 T C 1.360 175.935 174.700 -0.209 0.000 1.039 204 T CA 1.102 63.041 62.100 -0.270 0.000 1.141 204 T CB -0.370 68.241 68.868 -0.429 0.000 0.869 204 T HN 0.256 nan 8.240 nan 0.000 0.437 205 F N 2.302 122.186 119.950 -0.110 0.000 2.065 205 F HA -0.110 4.409 4.527 -0.012 0.000 0.298 205 F C 2.330 178.087 175.800 -0.072 0.000 1.112 205 F CA 1.669 59.615 58.000 -0.090 0.000 1.212 205 F CB -0.979 37.853 39.000 -0.281 0.000 0.975 205 F HN 0.182 nan 8.300 nan 0.000 0.476 206 G N 0.537 109.380 108.800 0.071 0.000 2.672 206 G HA2 -0.314 3.639 3.960 -0.013 0.000 0.218 206 G HA3 -0.314 3.639 3.960 -0.013 0.000 0.218 206 G C -0.619 174.210 174.900 -0.119 0.000 1.238 206 G CA 1.330 46.433 45.100 0.005 0.000 0.791 206 G HN 0.320 nan 8.290 nan 0.000 0.606 207 P HA -0.166 nan 4.420 nan 0.000 0.215 207 P C 1.471 178.695 177.300 -0.126 0.000 1.163 207 P CA 1.339 64.385 63.100 -0.090 0.000 0.894 207 P CB -0.205 31.471 31.700 -0.040 0.000 0.791 208 Y N -1.075 118.936 120.300 -0.482 0.000 2.193 208 Y HA -0.173 4.370 4.550 -0.012 0.000 0.285 208 Y C 2.376 177.822 175.900 -0.757 0.000 1.166 208 Y CA 0.744 58.346 58.100 -0.830 0.000 1.181 208 Y CB -1.519 36.122 38.460 -1.365 0.000 0.976 208 Y HN -0.115 nan 8.280 nan 0.000 0.520 209 L N -0.371 120.622 121.223 -0.384 0.000 1.988 209 L HA -0.048 4.285 4.340 -0.013 0.000 0.207 209 L C 2.581 179.409 176.870 -0.070 0.000 1.071 209 L CA 2.201 56.963 54.840 -0.130 0.000 0.744 209 L CB -1.223 40.658 42.059 -0.296 0.000 0.893 209 L HN 0.185 nan 8.230 nan 0.000 0.433 210 G N -1.073 107.670 108.800 -0.095 0.000 2.476 210 G HA2 -0.330 3.623 3.960 -0.013 0.000 0.218 210 G HA3 -0.330 3.623 3.960 -0.013 0.000 0.218 210 G C 1.229 176.085 174.900 -0.073 0.000 1.164 210 G CA 1.079 46.146 45.100 -0.055 0.000 0.768 210 G HN 0.436 nan 8.290 nan 0.000 0.560 211 D N 0.727 121.048 120.400 -0.132 0.000 2.092 211 D HA -0.126 4.507 4.640 -0.013 0.000 0.193 211 D C 3.004 179.227 176.300 -0.127 0.000 0.994 211 D CA 1.784 55.689 54.000 -0.159 0.000 0.828 211 D CB -0.548 40.093 40.800 -0.266 0.000 0.963 211 D HN 0.453 nan 8.370 nan 0.000 0.450 212 S N -0.261 115.364 115.700 -0.125 0.000 2.515 212 S HA -0.034 4.429 4.470 -0.013 0.000 0.231 212 S C 2.003 176.628 174.600 0.042 0.000 0.987 212 S CA 0.189 58.388 58.200 -0.001 0.000 0.936 212 S CB -0.325 62.998 63.200 0.204 0.000 0.766 212 S HN 0.231 nan 8.310 nan 0.000 0.528 213 L N -0.496 120.740 121.223 0.020 0.000 2.209 213 L HA 0.335 4.668 4.340 -0.013 0.000 0.207 213 L C 2.049 178.921 176.870 0.003 0.000 1.094 213 L CA 0.825 55.678 54.840 0.023 0.000 0.790 213 L CB -0.075 41.998 42.059 0.024 0.000 0.932 213 L HN 0.341 nan 8.230 nan 0.000 0.447 214 M N -0.394 119.195 119.600 -0.018 0.000 2.530 214 M HA 0.236 4.708 4.480 -0.013 0.000 0.231 214 M C 1.052 177.334 176.300 -0.030 0.000 1.180 214 M CA 0.632 55.916 55.300 -0.025 0.000 0.985 214 M CB -0.160 32.418 32.600 -0.037 0.000 1.623 214 M HN 0.236 nan 8.290 nan 0.000 0.475 215 G N 0.311 109.098 108.800 -0.023 0.000 2.195 215 G HA2 -0.224 3.728 3.960 -0.013 0.000 0.246 215 G HA3 -0.224 3.728 3.960 -0.013 0.000 0.246 215 G C 0.227 175.104 174.900 -0.038 0.000 0.984 215 G CA 0.118 45.205 45.100 -0.022 0.000 0.633 215 G HN 0.482 nan 8.290 nan 0.000 0.525 216 I N 1.924 122.453 120.570 -0.069 0.000 2.377 216 I HA 0.259 4.421 4.170 -0.013 0.000 0.282 216 I C 0.157 176.176 176.117 -0.164 0.000 1.091 216 I CA -0.885 60.349 61.300 -0.108 0.000 1.207 216 I CB 0.832 38.752 38.000 -0.132 0.000 1.429 216 I HN 0.107 nan 8.210 nan 0.000 0.491 217 N N 6.128 124.764 118.700 -0.107 0.000 2.420 217 N HA 0.259 4.991 4.740 -0.013 0.000 0.262 217 N C -0.099 175.289 175.510 -0.202 0.000 1.144 217 N CA 0.155 53.146 53.050 -0.099 0.000 0.952 217 N CB 0.853 39.365 38.487 0.043 0.000 1.081 217 N HN 0.529 nan 8.380 nan 0.000 0.480 218 L N 2.892 123.825 121.223 -0.483 0.000 3.184 218 L HA 0.331 4.663 4.340 -0.013 0.000 0.283 218 L C 0.435 177.139 176.870 -0.277 0.000 1.218 218 L CA -0.267 54.293 54.840 -0.468 0.000 1.028 218 L CB 0.098 41.625 42.059 -0.886 0.000 1.400 218 L HN 0.584 nan 8.230 nan 0.000 0.591 219 W N 0.163 121.483 121.300 0.034 0.000 2.538 219 W HA -0.115 4.537 4.660 -0.013 0.000 0.254 219 W C 2.033 178.682 176.519 0.216 0.000 1.249 219 W CA 0.243 57.731 57.345 0.239 0.000 1.253 219 W CB -0.322 29.199 29.460 0.101 0.000 1.130 219 W HN 0.239 nan 8.180 nan 0.000 0.618 220 Q N -0.832 119.065 119.800 0.161 0.000 2.197 220 Q HA -0.226 4.107 4.340 -0.013 0.000 0.207 220 Q C 1.266 177.231 176.000 -0.059 0.000 0.984 220 Q CA 1.759 57.506 55.803 -0.093 0.000 0.869 220 Q CB -0.856 27.602 28.738 -0.468 0.000 0.906 220 Q HN 0.492 nan 8.270 nan 0.000 0.426 221 Y N -2.210 118.312 120.300 0.371 0.000 2.500 221 Y HA 0.090 4.632 4.550 -0.013 0.000 0.270 221 Y C 1.457 177.685 175.900 0.546 0.000 1.134 221 Y CA -0.559 57.794 58.100 0.421 0.000 1.293 221 Y CB -0.118 38.629 38.460 0.479 0.000 1.063 221 Y HN 0.045 nan 8.280 nan 0.000 0.534 222 F N 2.673 122.974 119.950 0.583 0.000 2.120 222 F HA -0.135 4.385 4.527 -0.012 0.000 0.300 222 F C -0.650 175.333 175.800 0.306 0.000 1.095 222 F CA 0.754 59.019 58.000 0.441 0.000 1.249 222 F CB -1.429 37.890 39.000 0.531 0.000 0.995 222 F HN -0.027 nan 8.300 nan 0.000 0.480 223 P HA -0.216 nan 4.420 nan 0.000 0.216 223 P C 2.159 179.429 177.300 -0.050 0.000 1.150 223 P CA 1.809 64.946 63.100 0.061 0.000 0.843 223 P CB -0.256 31.500 31.700 0.094 0.000 0.787 224 I N -2.236 118.279 120.570 -0.092 0.000 2.423 224 I HA -0.241 3.921 4.170 -0.013 0.000 0.254 224 I C 1.616 177.418 176.117 -0.525 0.000 1.151 224 I CA 1.527 62.625 61.300 -0.336 0.000 1.421 224 I CB -0.581 37.106 38.000 -0.522 0.000 1.079 224 I HN -0.061 nan 8.210 nan 0.000 0.431 225 Y N -1.491 118.767 120.300 -0.071 0.000 2.485 225 Y HA 0.170 4.712 4.550 -0.013 0.000 0.260 225 Y C 1.647 177.401 175.900 -0.243 0.000 1.173 225 Y CA -0.075 57.935 58.100 -0.151 0.000 1.252 225 Y CB -0.139 38.212 38.460 -0.182 0.000 1.123 225 Y HN -0.108 nan 8.280 nan 0.000 0.524 226 V N -1.144 118.667 119.914 -0.172 0.000 2.721 226 V HA -0.084 4.028 4.120 -0.013 0.000 0.236 226 V C 1.998 178.064 176.094 -0.047 0.000 1.116 226 V CA 0.672 62.889 62.300 -0.138 0.000 1.148 226 V CB -0.313 31.396 31.823 -0.189 0.000 0.886 226 V HN 0.169 nan 8.190 nan 0.000 0.490 227 I N 1.430 121.973 120.570 -0.045 0.000 2.099 227 I HA -0.191 3.972 4.170 -0.013 0.000 0.239 227 I C 2.667 178.779 176.117 -0.008 0.000 1.066 227 I CA 2.106 63.398 61.300 -0.014 0.000 1.324 227 I CB -0.970 37.026 38.000 -0.008 0.000 1.037 227 I HN 0.431 nan 8.210 nan 0.000 0.401 228 G N 1.368 110.149 108.800 -0.033 0.000 2.514 228 G HA2 -0.216 3.737 3.960 -0.013 0.000 0.217 228 G HA3 -0.216 3.737 3.960 -0.013 0.000 0.217 228 G C -0.631 174.279 174.900 0.017 0.000 1.198 228 G CA 1.009 46.096 45.100 -0.021 0.000 0.780 228 G HN 0.299 nan 8.290 nan 0.000 0.565 229 P HA -0.033 nan 4.420 nan 0.000 0.215 229 P C 1.916 179.255 177.300 0.064 0.000 1.153 229 P CA 0.802 63.933 63.100 0.052 0.000 0.853 229 P CB -0.040 31.692 31.700 0.054 0.000 0.788 230 I N -1.347 119.258 120.570 0.059 0.000 2.193 230 I HA -0.180 3.982 4.170 -0.013 0.000 0.240 230 I C 2.165 178.334 176.117 0.086 0.000 1.084 230 I CA 1.198 62.544 61.300 0.077 0.000 1.365 230 I CB -0.670 37.371 38.000 0.069 0.000 1.064 230 I HN -0.216 nan 8.210 nan 0.000 0.410 231 V N 1.040 120.991 119.914 0.063 0.000 2.392 231 V HA -0.244 3.868 4.120 -0.013 0.000 0.249 231 V C 2.509 178.659 176.094 0.093 0.000 1.059 231 V CA 2.155 64.491 62.300 0.059 0.000 1.051 231 V CB -1.471 30.369 31.823 0.028 0.000 0.658 231 V HN 0.601 nan 8.190 nan 0.000 0.455 232 G N -0.497 108.366 108.800 0.106 0.000 2.404 232 G HA2 -0.168 3.785 3.960 -0.013 0.000 0.215 232 G HA3 -0.168 3.785 3.960 -0.013 0.000 0.215 232 G C 1.775 176.808 174.900 0.221 0.000 1.174 232 G CA 0.999 46.206 45.100 0.178 0.000 0.780 232 G HN 0.601 nan 8.290 nan 0.000 0.537 233 A N 0.050 122.959 122.820 0.148 0.000 1.873 233 A HA 0.100 4.413 4.320 -0.013 0.000 0.215 233 A C 2.601 180.287 177.584 0.170 0.000 1.186 233 A CA 1.832 53.943 52.037 0.122 0.000 0.616 233 A CB -0.702 18.354 19.000 0.093 0.000 0.823 233 A HN 0.250 nan 8.150 nan 0.000 0.442 234 V N -0.090 119.941 119.914 0.195 0.000 2.358 234 V HA -0.224 3.889 4.120 -0.013 0.000 0.246 234 V C 3.053 179.327 176.094 0.301 0.000 1.047 234 V CA 1.822 64.281 62.300 0.265 0.000 1.035 234 V CB -1.196 30.743 31.823 0.193 0.000 0.658 234 V HN 0.619 nan 8.190 nan 0.000 0.452 235 A N 0.143 123.104 122.820 0.235 0.000 1.883 235 A HA -0.181 4.131 4.320 -0.013 0.000 0.217 235 A C 2.454 180.281 177.584 0.405 0.000 1.186 235 A CA 2.310 54.512 52.037 0.275 0.000 0.624 235 A CB -0.894 18.247 19.000 0.236 0.000 0.822 235 A HN 0.573 nan 8.150 nan 0.000 0.444 236 A N -0.169 122.882 122.820 0.385 0.000 1.883 236 A HA 0.108 4.420 4.320 -0.013 0.000 0.217 236 A C 2.557 180.233 177.584 0.152 0.000 1.186 236 A CA 2.446 54.551 52.037 0.113 0.000 0.624 236 A CB -1.189 17.651 19.000 -0.266 0.000 0.822 236 A HN 1.150 nan 8.150 nan 0.000 0.444 237 A N -1.508 121.415 122.820 0.172 0.000 1.883 237 A HA -0.184 4.128 4.320 -0.013 0.000 0.217 237 A C 1.976 179.661 177.584 0.167 0.000 1.186 237 A CA 1.617 53.729 52.037 0.126 0.000 0.624 237 A CB -0.940 18.134 19.000 0.124 0.000 0.822 237 A HN 0.735 nan 8.150 nan 0.000 0.444 238 W N -0.851 120.517 121.300 0.114 0.000 2.418 238 W HA 0.040 4.698 4.660 -0.002 0.000 0.292 238 W C 2.011 178.622 176.519 0.154 0.000 1.213 238 W CA 1.009 58.423 57.345 0.115 0.000 1.283 238 W CB -0.510 28.998 29.460 0.081 0.000 1.119 238 W HN 0.356 nan 8.180 nan 0.000 0.542 239 L N -0.735 120.724 121.223 0.393 0.000 2.046 239 L HA -0.221 4.112 4.340 -0.013 0.000 0.208 239 L C 2.356 179.397 176.870 0.285 0.000 1.077 239 L CA 1.831 56.864 54.840 0.322 0.000 0.747 239 L CB -1.316 40.950 42.059 0.346 0.000 0.896 239 L HN 0.127 nan 8.230 nan 0.000 0.432 240 Y N 0.561 120.935 120.300 0.123 0.000 2.081 240 Y HA -0.345 4.193 4.550 -0.019 0.000 0.280 240 Y C 2.509 178.431 175.900 0.037 0.000 1.163 240 Y CA 2.444 60.573 58.100 0.048 0.000 1.135 240 Y CB -0.387 38.059 38.460 -0.022 0.000 0.970 240 Y HN 0.360 nan 8.280 nan 0.000 0.498 241 N N -1.121 117.686 118.700 0.177 0.000 2.149 241 N HA -0.276 4.457 4.740 -0.013 0.000 0.188 241 N C 1.788 177.303 175.510 0.008 0.000 1.019 241 N CA 1.579 54.659 53.050 0.049 0.000 0.857 241 N CB -0.601 37.858 38.487 -0.046 0.000 0.997 241 N HN 0.499 nan 8.380 nan 0.000 0.426 242 Y N 1.892 122.186 120.300 -0.011 0.000 2.181 242 Y HA -0.095 4.452 4.550 -0.005 0.000 0.288 242 Y C 2.107 177.976 175.900 -0.051 0.000 1.146 242 Y CA 1.231 59.331 58.100 0.001 0.000 1.164 242 Y CB -0.330 38.169 38.460 0.065 0.000 0.982 242 Y HN -0.039 nan 8.280 nan 0.000 0.515 243 L N -0.220 120.954 121.223 -0.082 0.000 2.240 243 L HA -0.009 4.323 4.340 -0.013 0.000 0.211 243 L C 2.137 178.822 176.870 -0.309 0.000 1.106 243 L CA 0.865 55.573 54.840 -0.220 0.000 0.793 243 L CB -0.429 41.562 42.059 -0.112 0.000 0.927 243 L HN 0.326 nan 8.230 nan 0.000 0.446 244 A N -0.111 122.501 122.820 -0.347 0.000 2.462 244 A HA 0.232 4.545 4.320 -0.013 0.000 0.261 244 A C 0.316 177.788 177.584 -0.187 0.000 1.323 244 A CA -0.133 51.719 52.037 -0.309 0.000 0.913 244 A CB -0.279 18.456 19.000 -0.441 0.000 1.028 244 A HN 0.279 nan 8.150 nan 0.000 0.511 245 K N 0.000 120.284 120.400 -0.194 0.000 2.780 245 K HA 0.000 4.312 4.320 -0.013 0.000 0.191 245 K CA 0.000 56.200 56.287 -0.144 0.000 0.838 245 K CB 0.000 32.438 32.500 -0.103 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543