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_G 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 0.000 174.731 174.700 0.051 0.000 1.109 2 T CA 0.000 62.131 62.100 0.051 0.000 1.349 2 T CB 0.000 68.905 68.868 0.061 0.000 0.612 3 M N 2.165 121.803 119.600 0.064 0.000 2.250 3 M HA 0.376 4.857 4.480 0.001 0.000 0.344 3 M C 1.187 177.530 176.300 0.070 0.000 1.150 3 M CA -0.224 55.114 55.300 0.062 0.000 1.147 3 M CB 0.861 33.502 32.600 0.067 0.000 1.498 3 M HN 1.076 nan 8.290 nan 0.000 0.461 4 T N 1.235 115.824 114.554 0.059 0.000 2.939 4 T HA 0.018 4.368 4.350 0.001 0.000 0.319 4 T C 1.265 176.019 174.700 0.089 0.000 1.082 4 T CA -0.292 61.843 62.100 0.059 0.000 1.133 4 T CB 0.317 69.211 68.868 0.042 0.000 1.019 4 T HN 0.586 nan 8.240 nan 0.000 0.548 5 L N 5.121 126.400 121.223 0.094 0.000 2.081 5 L HA 0.035 4.376 4.340 0.001 0.000 0.212 5 L C 2.660 179.629 176.870 0.165 0.000 1.080 5 L CA 2.592 57.521 54.840 0.148 0.000 0.754 5 L CB -1.317 40.812 42.059 0.116 0.000 0.893 5 L HN 0.900 nan 8.230 nan 0.000 0.433 6 A N -0.730 122.146 122.820 0.094 0.000 1.917 6 A HA -0.275 4.046 4.320 0.001 0.000 0.219 6 A C 2.387 180.049 177.584 0.131 0.000 1.182 6 A CA 2.231 54.311 52.037 0.072 0.000 0.633 6 A CB -0.530 18.482 19.000 0.020 0.000 0.819 6 A HN 0.555 nan 8.150 nan 0.000 0.448 7 K N -1.172 119.294 120.400 0.110 0.000 2.243 7 K HA 0.035 4.356 4.320 0.001 0.000 0.201 7 K C 2.215 178.879 176.600 0.106 0.000 1.051 7 K CA 0.667 57.013 56.287 0.098 0.000 0.970 7 K CB -0.026 32.516 32.500 0.070 0.000 0.755 7 K HN 0.396 nan 8.250 nan 0.000 0.465 8 R N -0.356 120.228 120.500 0.140 0.000 2.119 8 R HA -0.049 4.292 4.340 0.001 0.000 0.222 8 R C 2.011 178.322 176.300 0.018 0.000 1.088 8 R CA 0.867 57.039 56.100 0.120 0.000 0.984 8 R CB -0.210 30.243 30.300 0.254 0.000 0.884 8 R HN 0.130 nan 8.270 nan 0.000 0.447 9 F N 1.920 121.854 119.950 -0.027 0.000 2.046 9 F HA -0.273 4.255 4.527 0.001 0.000 0.297 9 F C 2.585 178.336 175.800 -0.082 0.000 1.123 9 F CA 2.217 60.171 58.000 -0.076 0.000 1.199 9 F CB -0.518 38.483 39.000 0.001 0.000 0.972 9 F HN 0.016 nan 8.300 nan 0.000 0.474 10 T N -1.327 113.352 114.554 0.208 0.000 2.915 10 T HA -0.062 4.289 4.350 0.001 0.000 0.269 10 T C 2.026 176.711 174.700 -0.026 0.000 1.071 10 T CA 0.889 63.050 62.100 0.102 0.000 1.132 10 T CB -0.986 67.962 68.868 0.133 0.000 0.878 10 T HN 0.314 nan 8.240 nan 0.000 0.479 11 A N 1.816 124.615 122.820 -0.035 0.000 1.898 11 A HA -0.044 4.277 4.320 0.001 0.000 0.216 11 A C 2.458 179.969 177.584 -0.123 0.000 1.181 11 A CA 1.231 53.235 52.037 -0.055 0.000 0.620 11 A CB -0.483 18.502 19.000 -0.024 0.000 0.819 11 A HN 0.422 nan 8.150 nan 0.000 0.442 12 E N -0.064 119.981 120.200 -0.259 0.000 2.204 12 E HA -0.082 4.269 4.350 0.001 0.000 0.194 12 E C 2.169 178.616 176.600 -0.255 0.000 0.989 12 E CA 1.018 57.213 56.400 -0.342 0.000 0.824 12 E CB -0.381 28.925 29.700 -0.657 0.000 0.756 12 E HN 0.411 nan 8.360 nan 0.000 0.477 13 V N 0.780 120.530 119.914 -0.273 0.000 2.229 13 V HA -0.215 3.905 4.120 0.001 0.000 0.243 13 V C 2.549 178.641 176.094 -0.003 0.000 1.042 13 V CA 1.432 63.640 62.300 -0.154 0.000 1.000 13 V CB -0.642 31.092 31.823 -0.149 0.000 0.637 13 V HN 0.059 nan 8.190 nan 0.000 0.446 14 V N 1.015 120.919 119.914 -0.016 0.000 2.568 14 V HA -0.214 3.907 4.120 0.001 0.000 0.253 14 V C 2.498 178.682 176.094 0.151 0.000 1.072 14 V CA 2.117 64.444 62.300 0.045 0.000 1.084 14 V CB -1.462 30.355 31.823 -0.010 0.000 0.676 14 V HN 0.636 nan 8.190 nan 0.000 0.469 15 G N -0.174 108.667 108.800 0.068 0.000 2.404 15 G HA2 -0.179 3.782 3.960 0.001 0.000 0.214 15 G HA3 -0.179 3.782 3.960 0.001 0.000 0.214 15 G C 1.646 176.600 174.900 0.091 0.000 1.189 15 G CA 1.271 46.410 45.100 0.065 0.000 0.789 15 G HN 0.488 nan 8.290 nan 0.000 0.533 16 T N 0.861 115.460 114.554 0.075 0.000 2.995 16 T HA -0.043 4.308 4.350 0.001 0.000 0.269 16 T C 1.867 176.647 174.700 0.134 0.000 1.091 16 T CA 0.795 62.942 62.100 0.079 0.000 1.128 16 T CB -0.203 68.690 68.868 0.042 0.000 0.891 16 T HN 0.291 nan 8.240 nan 0.000 0.492 17 F N 1.876 121.857 119.950 0.052 0.000 2.102 17 F HA -0.034 4.494 4.527 0.001 0.000 0.298 17 F C 1.844 177.747 175.800 0.171 0.000 1.105 17 F CA 1.133 59.195 58.000 0.103 0.000 1.239 17 F CB -0.399 38.648 39.000 0.079 0.000 0.991 17 F HN 0.035 nan 8.300 nan 0.000 0.474 18 I N -0.097 120.522 120.570 0.081 0.000 2.315 18 I HA -0.231 3.940 4.170 0.001 0.000 0.248 18 I C 2.280 178.437 176.117 0.067 0.000 1.117 18 I CA 0.805 62.138 61.300 0.055 0.000 1.404 18 I CB -0.485 37.590 38.000 0.126 0.000 1.071 18 I HN 0.301 nan 8.210 nan 0.000 0.419 19 L N 0.979 122.220 121.223 0.030 0.000 1.989 19 L HA -0.180 4.161 4.340 0.001 0.000 0.211 19 L C 2.425 179.248 176.870 -0.078 0.000 1.071 19 L CA 2.278 57.120 54.840 0.004 0.000 0.749 19 L CB -0.650 41.442 42.059 0.054 0.000 0.890 19 L HN 0.257 nan 8.230 nan 0.000 0.431 20 V N -3.611 116.262 119.914 -0.069 0.000 3.129 20 V HA -0.076 4.045 4.120 0.001 0.000 0.259 20 V C 2.256 178.207 176.094 -0.238 0.000 1.116 20 V CA 1.161 63.380 62.300 -0.134 0.000 1.127 20 V CB -1.277 30.509 31.823 -0.061 0.000 0.742 20 V HN 0.434 nan 8.190 nan 0.000 0.474 21 F N 1.073 120.795 119.950 -0.381 0.000 2.118 21 F HA 0.136 4.663 4.527 0.001 0.000 0.293 21 F C 1.898 177.408 175.800 -0.484 0.000 1.102 21 F CA 1.767 59.492 58.000 -0.459 0.000 1.247 21 F CB -0.143 38.451 39.000 -0.677 0.000 1.017 21 F HN 0.152 nan 8.300 nan 0.000 0.475 22 F N -0.113 119.795 119.950 -0.070 0.000 2.262 22 F HA 0.179 4.707 4.527 0.002 0.000 0.292 22 F C 2.537 178.061 175.800 -0.460 0.000 1.081 22 F CA 0.885 58.811 58.000 -0.123 0.000 1.355 22 F CB -1.224 37.752 39.000 -0.039 0.000 1.069 22 F HN 0.017 nan 8.300 nan 0.000 0.506 23 G N 1.365 109.827 108.800 -0.562 0.000 2.604 23 G HA2 -0.207 3.754 3.960 0.001 0.000 0.216 23 G HA3 -0.207 3.754 3.960 0.001 0.000 0.216 23 G C -0.890 173.279 174.900 -1.218 0.000 1.265 23 G CA 0.845 44.966 45.100 -1.632 0.000 0.804 23 G HN 0.170 nan 8.290 nan 0.000 0.579 24 P HA 0.049 nan 4.420 nan 0.000 0.226 24 P C 1.907 178.862 177.300 -0.575 0.000 1.153 24 P CA 1.327 64.220 63.100 -0.344 0.000 0.777 24 P CB -0.307 31.254 31.700 -0.232 0.000 0.794 25 G N 0.542 108.810 108.800 -0.886 0.000 2.422 25 G HA2 -0.243 3.718 3.960 0.001 0.000 0.218 25 G HA3 -0.243 3.718 3.960 0.001 0.000 0.218 25 G C 1.624 176.164 174.900 -0.600 0.000 1.146 25 G CA 0.823 45.060 45.100 -1.437 0.000 0.769 25 G HN 0.303 nan 8.290 nan 0.000 0.547 26 A N 1.310 123.930 122.820 -0.333 0.000 1.902 26 A HA 0.237 4.558 4.320 0.001 0.000 0.217 26 A C 2.843 180.345 177.584 -0.138 0.000 1.181 26 A CA 2.286 54.237 52.037 -0.144 0.000 0.623 26 A CB -0.879 18.074 19.000 -0.079 0.000 0.818 26 A HN 0.809 nan 8.150 nan 0.000 0.443 27 A N -0.545 122.188 122.820 -0.146 0.000 1.908 27 A HA -0.057 4.264 4.320 0.001 0.000 0.218 27 A C 2.256 179.748 177.584 -0.153 0.000 1.181 27 A CA 1.963 53.922 52.037 -0.129 0.000 0.627 27 A CB -1.013 17.960 19.000 -0.046 0.000 0.818 27 A HN 0.407 nan 8.150 nan 0.000 0.445 28 V N 0.450 120.250 119.914 -0.191 0.000 2.261 28 V HA -0.250 3.871 4.120 0.001 0.000 0.246 28 V C 2.441 178.500 176.094 -0.059 0.000 1.047 28 V CA 1.864 64.087 62.300 -0.129 0.000 1.015 28 V CB -0.596 31.146 31.823 -0.136 0.000 0.642 28 V HN 0.532 nan 8.190 nan 0.000 0.446 29 I N 0.198 120.751 120.570 -0.028 0.000 2.286 29 I HA -0.195 3.976 4.170 0.001 0.000 0.248 29 I C 2.521 178.612 176.117 -0.043 0.000 1.115 29 I CA 1.802 63.101 61.300 -0.000 0.000 1.392 29 I CB -1.516 36.507 38.000 0.038 0.000 1.065 29 I HN 0.385 nan 8.210 nan 0.000 0.418 30 T N 1.848 116.354 114.554 -0.079 0.000 2.622 30 T HA -0.193 4.157 4.350 0.001 0.000 0.266 30 T C 2.143 176.781 174.700 -0.103 0.000 1.047 30 T CA 1.346 63.382 62.100 -0.107 0.000 1.159 30 T CB -0.534 68.228 68.868 -0.178 0.000 0.863 30 T HN 0.228 nan 8.240 nan 0.000 0.422 31 L N 0.048 121.204 121.223 -0.112 0.000 2.012 31 L HA -0.132 4.209 4.340 0.001 0.000 0.210 31 L C 2.813 179.642 176.870 -0.068 0.000 1.073 31 L CA 1.440 56.222 54.840 -0.096 0.000 0.748 31 L CB -0.503 41.497 42.059 -0.098 0.000 0.891 31 L HN 0.317 nan 8.230 nan 0.000 0.431 32 M N -0.304 119.263 119.600 -0.054 0.000 2.086 32 M HA -0.215 4.266 4.480 0.001 0.000 0.261 32 M C 2.342 178.620 176.300 -0.038 0.000 1.067 32 M CA 1.958 57.234 55.300 -0.040 0.000 1.116 32 M CB -0.389 32.194 32.600 -0.028 0.000 1.348 32 M HN 0.347 nan 8.290 nan 0.000 0.407 33 I N -2.379 118.168 120.570 -0.038 0.000 2.617 33 I HA 0.020 4.191 4.170 0.001 0.000 0.256 33 I C 2.093 178.189 176.117 -0.035 0.000 1.167 33 I CA 1.229 62.510 61.300 -0.032 0.000 1.469 33 I CB -0.460 37.523 38.000 -0.028 0.000 1.098 33 I HN 0.065 nan 8.210 nan 0.000 0.436 34 A N 1.178 123.971 122.820 -0.045 0.000 2.218 34 A HA 0.051 4.372 4.320 0.001 0.000 0.209 34 A C 0.967 178.528 177.584 -0.039 0.000 1.168 34 A CA 0.042 52.052 52.037 -0.045 0.000 0.804 34 A CB -0.791 18.172 19.000 -0.062 0.000 0.834 34 A HN 0.544 nan 8.150 nan 0.000 0.482 35 N N 0.698 119.374 118.700 -0.039 0.000 2.429 35 N HA 0.321 5.062 4.740 0.001 0.000 0.271 35 N C 0.982 176.476 175.510 -0.027 0.000 1.272 35 N CA 1.520 54.548 53.050 -0.035 0.000 0.921 35 N CB 0.057 38.522 38.487 -0.036 0.000 1.128 35 N HN 0.498 nan 8.380 nan 0.000 0.481 36 G N 1.593 110.378 108.800 -0.024 0.000 2.380 36 G HA2 -0.096 3.865 3.960 0.001 0.000 0.197 36 G HA3 -0.096 3.865 3.960 0.001 0.000 0.197 36 G C 0.181 175.073 174.900 -0.014 0.000 1.001 36 G CA 0.008 45.097 45.100 -0.017 0.000 0.668 36 G HN 0.916 nan 8.290 nan 0.000 0.483 37 A N 0.666 123.477 122.820 -0.015 0.000 2.366 37 A HA 0.508 4.829 4.320 0.001 0.000 0.249 37 A C 0.114 177.694 177.584 -0.006 0.000 1.084 37 A CA 0.215 52.245 52.037 -0.011 0.000 0.794 37 A CB 0.154 19.146 19.000 -0.014 0.000 1.034 37 A HN 0.225 nan 8.150 nan 0.000 0.491 38 D N 1.567 121.967 120.400 -0.001 0.000 2.402 38 D HA 0.348 4.989 4.640 0.001 0.000 0.268 38 D C 0.641 176.947 176.300 0.010 0.000 1.294 38 D CA 0.915 54.918 54.000 0.006 0.000 0.945 38 D CB 0.305 41.110 40.800 0.009 0.000 1.112 38 D HN 0.632 nan 8.370 nan 0.000 0.517 39 K N 3.931 124.339 120.400 0.012 0.000 2.273 39 K HA 0.235 4.556 4.320 0.001 0.000 0.287 39 K C -1.457 175.165 176.600 0.036 0.000 1.089 39 K CA -1.191 55.109 56.287 0.023 0.000 0.909 39 K CB 0.298 32.810 32.500 0.020 0.000 1.123 39 K HN 0.318 nan 8.250 nan 0.000 0.473 40 P HA -0.044 nan 4.420 nan 0.000 0.245 40 P C -0.538 176.798 177.300 0.061 0.000 1.212 40 P CA 0.508 63.636 63.100 0.046 0.000 0.774 40 P CB 0.025 31.752 31.700 0.046 0.000 0.999 41 N N -1.221 117.528 118.700 0.081 0.000 3.308 41 N HA -0.004 4.737 4.740 0.001 0.000 0.276 41 N C 0.539 176.121 175.510 0.120 0.000 1.533 41 N CA -0.572 52.536 53.050 0.097 0.000 0.878 41 N CB 0.892 39.446 38.487 0.111 0.000 1.566 41 N HN -0.245 nan 8.380 nan 0.000 0.546 42 E N -0.158 120.122 120.200 0.135 0.000 2.106 42 E HA -0.068 4.283 4.350 0.001 0.000 0.192 42 E C 1.254 177.988 176.600 0.223 0.000 0.984 42 E CA 0.794 57.280 56.400 0.144 0.000 0.806 42 E CB -0.159 29.619 29.700 0.130 0.000 0.750 42 E HN 0.492 nan 8.360 nan 0.000 0.458 43 F N 1.234 121.242 119.950 0.097 0.000 2.269 43 F HA -0.104 4.424 4.527 0.001 0.000 0.301 43 F C 1.040 176.960 175.800 0.200 0.000 1.082 43 F CA 0.354 58.443 58.000 0.149 0.000 1.360 43 F CB 0.249 39.317 39.000 0.113 0.000 1.041 43 F HN -0.053 nan 8.300 nan 0.000 0.512 44 N N 1.590 120.389 118.700 0.165 0.000 2.406 44 N HA 0.072 4.812 4.740 0.001 0.000 0.251 44 N C 0.222 175.769 175.510 0.061 0.000 1.069 44 N CA -0.023 53.075 53.050 0.081 0.000 0.947 44 N CB 0.728 39.269 38.487 0.090 0.000 1.111 44 N HN 0.433 nan 8.380 nan 0.000 0.497 45 I N 0.771 121.373 120.570 0.054 0.000 3.891 45 I HA 0.477 4.648 4.170 0.001 0.000 0.331 45 I C 1.073 177.175 176.117 -0.025 0.000 1.406 45 I CA -0.182 61.123 61.300 0.008 0.000 1.139 45 I CB 0.330 38.309 38.000 -0.034 0.000 1.056 45 I HN 0.549 nan 8.210 nan 0.000 0.399 46 G N 1.695 110.477 108.800 -0.030 0.000 2.436 46 G HA2 -0.165 3.796 3.960 0.001 0.000 0.204 46 G HA3 -0.165 3.796 3.960 0.001 0.000 0.204 46 G C 0.122 174.955 174.900 -0.111 0.000 1.026 46 G CA -0.209 44.854 45.100 -0.061 0.000 0.658 46 G HN 0.318 nan 8.290 nan 0.000 0.499 47 I N 2.469 122.936 120.570 -0.171 0.000 2.505 47 I HA 0.404 4.575 4.170 0.001 0.000 0.287 47 I C 1.628 177.582 176.117 -0.272 0.000 1.104 47 I CA 1.695 62.785 61.300 -0.351 0.000 1.387 47 I CB 0.739 38.319 38.000 -0.701 0.000 1.404 47 I HN 1.073 nan 8.210 nan 0.000 0.528 48 G N 4.278 112.951 108.800 -0.213 0.000 2.232 48 G HA2 -0.300 3.660 3.960 0.001 0.000 0.226 48 G HA3 -0.300 3.660 3.960 0.001 0.000 0.226 48 G C 1.096 175.977 174.900 -0.031 0.000 0.996 48 G CA 0.348 45.401 45.100 -0.079 0.000 0.626 48 G HN 0.744 nan 8.290 nan 0.000 0.509 49 A N 0.115 122.908 122.820 -0.044 0.000 1.883 49 A HA 0.263 4.583 4.320 0.001 0.000 0.217 49 A C 2.403 179.979 177.584 -0.014 0.000 1.186 49 A CA 2.108 54.133 52.037 -0.020 0.000 0.624 49 A CB -0.356 18.627 19.000 -0.029 0.000 0.822 49 A HN 0.856 nan 8.150 nan 0.000 0.444 50 L N -2.368 118.840 121.223 -0.025 0.000 2.286 50 L HA 0.174 4.514 4.340 0.001 0.000 0.203 50 L C 2.242 179.108 176.870 -0.006 0.000 1.068 50 L CA 0.777 55.608 54.840 -0.015 0.000 0.811 50 L CB -0.099 41.948 42.059 -0.021 0.000 0.989 50 L HN 0.466 nan 8.230 nan 0.000 0.467 51 G N -0.865 107.928 108.800 -0.012 0.000 3.575 51 G HA2 0.422 4.383 3.960 0.001 0.000 0.273 51 G HA3 0.422 4.383 3.960 0.001 0.000 0.273 51 G C 0.853 175.767 174.900 0.023 0.000 1.053 51 G CA 0.364 45.468 45.100 0.007 0.000 0.803 51 G HN 0.416 nan 8.290 nan 0.000 0.528 52 G N 0.571 109.383 108.800 0.021 0.000 2.581 52 G HA2 -0.316 3.645 3.960 0.001 0.000 0.291 52 G HA3 -0.316 3.645 3.960 0.001 0.000 0.291 52 G C 1.012 175.961 174.900 0.081 0.000 1.277 52 G CA 0.344 45.474 45.100 0.049 0.000 0.959 52 G HN 0.763 nan 8.290 nan 0.000 0.554 53 L N 1.891 123.190 121.223 0.128 0.000 2.265 53 L HA 0.219 4.560 4.340 0.001 0.000 0.215 53 L C 2.995 179.995 176.870 0.217 0.000 1.117 53 L CA 2.896 57.863 54.840 0.211 0.000 0.782 53 L CB -0.833 41.326 42.059 0.166 0.000 0.914 53 L HN 0.964 nan 8.230 nan 0.000 0.441 54 G N -1.101 107.788 108.800 0.148 0.000 2.475 54 G HA2 -0.297 3.664 3.960 0.001 0.000 0.220 54 G HA3 -0.297 3.664 3.960 0.001 0.000 0.220 54 G C 1.278 176.279 174.900 0.168 0.000 1.125 54 G CA 0.924 46.127 45.100 0.173 0.000 0.755 54 G HN 0.382 nan 8.290 nan 0.000 0.565 55 D N -0.022 120.422 120.400 0.073 0.000 2.117 55 D HA -0.090 4.551 4.640 0.001 0.000 0.197 55 D C 2.082 178.368 176.300 -0.023 0.000 0.987 55 D CA 0.640 54.619 54.000 -0.035 0.000 0.829 55 D CB -0.331 40.365 40.800 -0.172 0.000 0.961 55 D HN 0.608 nan 8.370 nan 0.000 0.460 56 W N 0.157 121.496 121.300 0.064 0.000 2.363 56 W HA -0.153 4.507 4.660 0.001 0.000 0.296 56 W C 2.184 178.764 176.519 0.103 0.000 1.212 56 W CA 0.065 57.444 57.345 0.055 0.000 1.260 56 W CB -0.396 29.076 29.460 0.020 0.000 1.131 56 W HN -0.081 nan 8.180 nan 0.000 0.530 57 F N 0.992 121.087 119.950 0.242 0.000 2.146 57 F HA -0.116 4.412 4.527 0.001 0.000 0.298 57 F C 2.293 178.174 175.800 0.135 0.000 1.096 57 F CA 1.786 59.880 58.000 0.156 0.000 1.275 57 F CB -0.995 38.068 39.000 0.106 0.000 1.008 57 F HN -0.154 nan 8.300 nan 0.000 0.480 58 A N 1.098 123.964 122.820 0.076 0.000 1.884 58 A HA -0.249 4.072 4.320 0.001 0.000 0.219 58 A C 2.347 179.906 177.584 -0.042 0.000 1.197 58 A CA 2.464 54.482 52.037 -0.032 0.000 0.637 58 A CB -1.401 17.617 19.000 0.029 0.000 0.827 58 A HN 0.504 nan 8.150 nan 0.000 0.450 59 I N -0.537 120.064 120.570 0.051 0.000 2.179 59 I HA -0.213 3.958 4.170 0.001 0.000 0.242 59 I C 2.729 178.988 176.117 0.237 0.000 1.088 59 I CA 1.182 62.567 61.300 0.141 0.000 1.357 59 I CB -0.728 37.385 38.000 0.188 0.000 1.051 59 I HN 0.423 nan 8.210 nan 0.000 0.409 60 G N 0.640 109.540 108.800 0.167 0.000 2.450 60 G HA2 -0.232 3.728 3.960 0.001 0.000 0.220 60 G HA3 -0.232 3.728 3.960 0.001 0.000 0.220 60 G C 1.624 176.527 174.900 0.006 0.000 1.130 60 G CA 0.617 45.773 45.100 0.093 0.000 0.760 60 G HN 0.147 nan 8.290 nan 0.000 0.557 61 M N 0.820 120.300 119.600 -0.200 0.000 2.236 61 M HA 0.237 4.718 4.480 0.001 0.000 0.266 61 M C 3.002 179.265 176.300 -0.062 0.000 1.070 61 M CA 0.802 55.961 55.300 -0.235 0.000 1.137 61 M CB -1.183 31.122 32.600 -0.491 0.000 1.378 61 M HN 0.293 nan 8.290 nan 0.000 0.426 62 A N 0.232 123.042 122.820 -0.016 0.000 1.892 62 A HA -0.209 4.112 4.320 0.001 0.000 0.218 62 A C 2.089 179.673 177.584 -0.000 0.000 1.188 62 A CA 1.702 53.742 52.037 0.004 0.000 0.631 62 A CB -1.118 17.879 19.000 -0.005 0.000 0.822 62 A HN 0.345 nan 8.150 nan 0.000 0.447 63 F N -0.033 119.909 119.950 -0.014 0.000 2.046 63 F HA -0.149 4.379 4.527 0.001 0.000 0.297 63 F C 2.894 178.679 175.800 -0.024 0.000 1.123 63 F CA 1.576 59.571 58.000 -0.009 0.000 1.199 63 F CB -0.687 38.309 39.000 -0.008 0.000 0.972 63 F HN 0.269 nan 8.300 nan 0.000 0.474 64 A N 0.152 123.077 122.820 0.175 0.000 1.865 64 A HA -0.182 4.139 4.320 0.001 0.000 0.217 64 A C 2.200 179.814 177.584 0.050 0.000 1.191 64 A CA 1.882 53.971 52.037 0.088 0.000 0.623 64 A CB -1.242 17.783 19.000 0.042 0.000 0.826 64 A HN 0.412 nan 8.150 nan 0.000 0.444 65 L N -0.979 120.255 121.223 0.019 0.000 2.141 65 L HA -0.114 4.227 4.340 0.001 0.000 0.209 65 L C 3.019 179.868 176.870 -0.034 0.000 1.094 65 L CA 0.803 55.643 54.840 -0.001 0.000 0.763 65 L CB -0.524 41.523 42.059 -0.020 0.000 0.908 65 L HN 0.439 nan 8.230 nan 0.000 0.437 66 A N 0.576 123.357 122.820 -0.064 0.000 1.873 66 A HA -0.152 4.168 4.320 0.001 0.000 0.215 66 A C 2.233 179.784 177.584 -0.054 0.000 1.186 66 A CA 1.363 53.323 52.037 -0.129 0.000 0.616 66 A CB -0.609 18.297 19.000 -0.157 0.000 0.823 66 A HN 0.289 nan 8.150 nan 0.000 0.442 67 I N -0.061 120.512 120.570 0.006 0.000 2.151 67 I HA -0.344 3.827 4.170 0.001 0.000 0.243 67 I C 3.000 179.116 176.117 -0.001 0.000 1.080 67 I CA 1.229 62.542 61.300 0.021 0.000 1.339 67 I CB -0.338 37.696 38.000 0.056 0.000 1.039 67 I HN 0.377 nan 8.210 nan 0.000 0.409 68 A N 0.665 123.496 122.820 0.019 0.000 1.865 68 A HA -0.229 4.092 4.320 0.001 0.000 0.217 68 A C 2.571 180.223 177.584 0.114 0.000 1.191 68 A CA 2.082 54.148 52.037 0.049 0.000 0.623 68 A CB -1.094 17.988 19.000 0.138 0.000 0.826 68 A HN 0.446 nan 8.150 nan 0.000 0.444 69 A N -0.653 122.219 122.820 0.087 0.000 1.903 69 A HA -0.125 4.196 4.320 0.001 0.000 0.219 69 A C 2.279 179.895 177.584 0.053 0.000 1.191 69 A CA 2.212 54.290 52.037 0.068 0.000 0.638 69 A CB -1.126 17.848 19.000 -0.044 0.000 0.823 69 A HN 0.472 nan 8.150 nan 0.000 0.451 70 V N 0.150 120.068 119.914 0.006 0.000 2.307 70 V HA -0.265 3.856 4.120 0.001 0.000 0.245 70 V C 2.444 178.534 176.094 -0.006 0.000 1.045 70 V CA 1.988 64.290 62.300 0.003 0.000 1.024 70 V CB -0.666 31.157 31.823 -0.000 0.000 0.651 70 V HN 0.584 nan 8.190 nan 0.000 0.449 71 I N -1.044 119.493 120.570 -0.055 0.000 2.127 71 I HA -0.307 3.864 4.170 0.001 0.000 0.241 71 I C 2.447 178.491 176.117 -0.121 0.000 1.075 71 I CA 2.046 63.269 61.300 -0.128 0.000 1.334 71 I CB -0.570 37.274 38.000 -0.260 0.000 1.040 71 I HN 0.267 nan 8.210 nan 0.000 0.405 72 Y N 1.191 121.485 120.300 -0.011 0.000 2.333 72 Y HA -0.227 4.324 4.550 0.003 0.000 0.290 72 Y C 2.930 178.822 175.900 -0.013 0.000 1.144 72 Y CA 1.513 59.603 58.100 -0.017 0.000 1.228 72 Y CB -0.586 37.856 38.460 -0.030 0.000 0.985 72 Y HN 0.322 nan 8.280 nan 0.000 0.542 73 S N -2.104 113.671 115.700 0.124 0.000 2.460 73 S HA 0.036 4.507 4.470 0.001 0.000 0.226 73 S C 1.435 176.065 174.600 0.049 0.000 1.057 73 S CA 0.496 58.739 58.200 0.072 0.000 0.948 73 S CB -0.341 62.887 63.200 0.047 0.000 0.822 73 S HN 0.217 nan 8.310 nan 0.000 0.512 74 L N 1.527 122.772 121.223 0.036 0.000 2.672 74 L HA 0.504 4.845 4.340 0.001 0.000 0.236 74 L C 2.369 179.260 176.870 0.036 0.000 1.092 74 L CA 0.678 55.536 54.840 0.031 0.000 0.887 74 L CB -0.717 41.354 42.059 0.021 0.000 1.168 74 L HN 0.429 nan 8.230 nan 0.000 0.502 75 G N 0.222 109.036 108.800 0.023 0.000 2.505 75 G HA2 -0.399 3.562 3.960 0.001 0.000 0.220 75 G HA3 -0.399 3.562 3.960 0.001 0.000 0.220 75 G C 1.771 176.702 174.900 0.053 0.000 1.145 75 G CA 1.405 46.521 45.100 0.027 0.000 0.761 75 G HN 0.388 nan 8.290 nan 0.000 0.571 76 R N 0.060 120.588 120.500 0.047 0.000 2.200 76 R HA 0.178 4.519 4.340 0.001 0.000 0.234 76 R C 2.321 178.662 176.300 0.068 0.000 1.127 76 R CA 1.689 57.822 56.100 0.056 0.000 0.989 76 R CB -0.706 29.625 30.300 0.051 0.000 0.869 76 R HN 0.568 nan 8.270 nan 0.000 0.459 77 I N -0.475 120.137 120.570 0.070 0.000 2.726 77 I HA -0.064 4.107 4.170 0.001 0.000 0.243 77 I C 2.572 178.756 176.117 0.111 0.000 1.082 77 I CA 1.362 62.708 61.300 0.077 0.000 1.447 77 I CB 0.261 38.295 38.000 0.056 0.000 1.250 77 I HN 0.434 nan 8.210 nan 0.000 0.453 78 S N -0.326 115.439 115.700 0.109 0.000 2.503 78 S HA 0.285 4.755 4.470 0.001 0.000 0.215 78 S C 1.598 176.363 174.600 0.274 0.000 1.003 78 S CA 0.490 58.786 58.200 0.159 0.000 0.910 78 S CB 0.887 64.077 63.200 -0.016 0.000 0.790 78 S HN 0.622 nan 8.310 nan 0.000 0.514 79 G N 1.136 110.074 108.800 0.230 0.000 2.232 79 G HA2 0.086 4.047 3.960 0.001 0.000 0.226 79 G HA3 0.086 4.047 3.960 0.001 0.000 0.226 79 G C 0.593 175.647 174.900 0.257 0.000 0.996 79 G CA 0.172 45.450 45.100 0.296 0.000 0.626 79 G HN 1.802 nan 8.290 nan 0.000 0.509 80 A N -0.618 122.321 122.820 0.198 0.000 2.610 80 A HA -0.244 4.077 4.320 0.001 0.000 0.299 80 A C 1.082 178.746 177.584 0.133 0.000 1.487 80 A CA 2.097 54.197 52.037 0.103 0.000 0.743 80 A CB -2.406 16.610 19.000 0.027 0.000 1.070 80 A HN 1.204 nan 8.150 nan 0.000 0.439 81 H N 0.430 119.489 119.070 -0.018 0.000 2.363 81 H HA -0.028 4.528 4.556 0.001 0.000 0.301 81 H C 1.838 177.153 175.328 -0.022 0.000 1.074 81 H CA 1.040 57.079 56.048 -0.016 0.000 1.354 81 H CB -0.140 29.637 29.762 0.026 0.000 1.397 81 H HN 1.428 nan 8.280 nan 0.000 0.516 82 I N 0.174 120.800 120.570 0.093 0.000 5.253 82 I HA -0.332 3.839 4.170 0.001 0.000 0.148 82 I C -0.518 175.636 176.117 0.061 0.000 1.456 82 I CA 0.815 62.139 61.300 0.040 0.000 2.570 82 I CB -1.488 36.532 38.000 0.034 0.000 2.585 82 I HN 0.305 nan 8.210 nan 0.000 0.337 83 N N 0.465 119.221 118.700 0.093 0.000 2.600 83 N HA 0.329 5.070 4.740 0.001 0.000 0.272 83 N C -2.418 173.170 175.510 0.129 0.000 1.095 83 N CA -1.399 51.706 53.050 0.092 0.000 0.993 83 N CB 1.915 40.438 38.487 0.060 0.000 1.603 83 N HN -0.268 nan 8.380 nan 0.000 0.526 84 P HA 0.029 nan 4.420 nan 0.000 0.217 84 P C 1.068 178.449 177.300 0.136 0.000 1.151 84 P CA 1.274 64.478 63.100 0.172 0.000 0.828 84 P CB 0.295 32.141 31.700 0.243 0.000 0.788 85 A N -0.446 122.441 122.820 0.112 0.000 1.940 85 A HA -0.165 4.155 4.320 0.001 0.000 0.219 85 A C 2.281 179.918 177.584 0.088 0.000 1.176 85 A CA 1.826 53.920 52.037 0.096 0.000 0.631 85 A CB -1.754 17.291 19.000 0.076 0.000 0.814 85 A HN 0.034 nan 8.150 nan 0.000 0.446 86 V N -0.508 119.442 119.914 0.060 0.000 2.270 86 V HA -0.225 3.896 4.120 0.001 0.000 0.245 86 V C 2.727 178.840 176.094 0.031 0.000 1.043 86 V CA 2.469 64.770 62.300 0.001 0.000 1.014 86 V CB -1.421 30.353 31.823 -0.081 0.000 0.645 86 V HN 0.585 nan 8.190 nan 0.000 0.447 87 T N 0.487 115.116 114.554 0.126 0.000 2.665 87 T HA -0.196 4.154 4.350 0.001 0.000 0.268 87 T C 1.822 176.636 174.700 0.189 0.000 1.035 87 T CA 2.084 64.269 62.100 0.142 0.000 1.151 87 T CB -0.358 68.594 68.868 0.140 0.000 0.862 87 T HN 0.341 nan 8.240 nan 0.000 0.438 88 I N 1.174 121.858 120.570 0.191 0.000 2.226 88 I HA -0.166 4.005 4.170 0.001 0.000 0.245 88 I C 2.864 179.200 176.117 0.365 0.000 1.100 88 I CA 1.102 62.558 61.300 0.261 0.000 1.374 88 I CB -0.446 37.655 38.000 0.169 0.000 1.057 88 I HN 0.192 nan 8.210 nan 0.000 0.413 89 A N 0.732 123.698 122.820 0.244 0.000 1.902 89 A HA -0.152 4.169 4.320 0.001 0.000 0.217 89 A C 2.294 180.003 177.584 0.209 0.000 1.181 89 A CA 1.431 53.605 52.037 0.229 0.000 0.623 89 A CB -0.841 18.242 19.000 0.138 0.000 0.818 89 A HN 0.383 nan 8.150 nan 0.000 0.443 90 L N -2.545 118.776 121.223 0.164 0.000 2.141 90 L HA -0.165 4.176 4.340 0.001 0.000 0.209 90 L C 2.467 179.483 176.870 0.244 0.000 1.094 90 L CA 1.355 56.274 54.840 0.132 0.000 0.763 90 L CB -0.404 41.695 42.059 0.066 0.000 0.908 90 L HN 0.794 nan 8.230 nan 0.000 0.437 91 W N 1.017 122.429 121.300 0.186 0.000 2.381 91 W HA -0.237 4.424 4.660 0.001 0.000 0.301 91 W C 2.794 179.415 176.519 0.170 0.000 1.205 91 W CA 1.571 59.042 57.345 0.210 0.000 1.285 91 W CB -0.251 29.345 29.460 0.228 0.000 1.133 91 W HN 0.200 nan 8.180 nan 0.000 0.521 92 S N -0.040 115.756 115.700 0.160 0.000 2.469 92 S HA -0.165 4.306 4.470 0.001 0.000 0.238 92 S C 1.529 176.127 174.600 -0.002 0.000 0.998 92 S CA 1.470 59.681 58.200 0.018 0.000 0.957 92 S CB -0.795 62.687 63.200 0.469 0.000 0.764 92 S HN 0.427 nan 8.310 nan 0.000 0.514 93 I N 0.804 121.294 120.570 -0.133 0.000 3.956 93 I HA 0.280 4.451 4.170 0.001 0.000 0.333 93 I C 1.628 177.600 176.117 -0.242 0.000 1.302 93 I CA 0.282 61.394 61.300 -0.315 0.000 1.122 93 I CB -0.333 37.494 38.000 -0.287 0.000 1.013 93 I HN 0.493 nan 8.210 nan 0.000 0.405 94 G N 2.084 110.752 108.800 -0.221 0.000 2.176 94 G HA2 -0.262 3.698 3.960 0.001 0.000 0.252 94 G HA3 -0.262 3.698 3.960 0.001 0.000 0.252 94 G C 0.850 175.714 174.900 -0.061 0.000 1.024 94 G CA -0.048 44.951 45.100 -0.168 0.000 0.755 94 G HN 0.249 nan 8.290 nan 0.000 0.507 95 R N -1.428 119.073 120.500 0.003 0.000 2.312 95 R HA 0.359 4.700 4.340 0.001 0.000 0.205 95 R C 0.051 176.484 176.300 0.220 0.000 0.904 95 R CA 0.060 56.201 56.100 0.069 0.000 1.052 95 R CB 0.189 30.512 30.300 0.038 0.000 1.014 95 R HN 0.482 nan 8.270 nan 0.000 0.503 96 F N 2.090 122.073 119.950 0.055 0.000 2.569 96 F HA 0.438 4.966 4.527 0.001 0.000 0.312 96 F C -2.352 173.539 175.800 0.152 0.000 1.109 96 F CA -3.042 55.014 58.000 0.092 0.000 0.919 96 F CB 1.976 41.063 39.000 0.144 0.000 1.211 96 F HN -0.179 nan 8.300 nan 0.000 0.446 97 P HA 0.146 nan 4.420 nan 0.000 0.267 97 P C 0.470 177.696 177.300 -0.123 0.000 1.205 97 P CA 0.276 63.198 63.100 -0.297 0.000 0.765 97 P CB 1.078 32.517 31.700 -0.436 0.000 0.828 98 G N 3.291 112.216 108.800 0.209 0.000 2.450 98 G HA2 -0.345 3.616 3.960 0.001 0.000 0.220 98 G HA3 -0.345 3.616 3.960 0.001 0.000 0.220 98 G C 1.796 176.669 174.900 -0.044 0.000 1.130 98 G CA 0.931 46.143 45.100 0.186 0.000 0.760 98 G HN 0.633 nan 8.290 nan 0.000 0.557 99 R N 0.608 121.076 120.500 -0.055 0.000 2.200 99 R HA 0.046 4.387 4.340 0.001 0.000 0.234 99 R C 2.062 178.311 176.300 -0.085 0.000 1.127 99 R CA 1.946 58.005 56.100 -0.069 0.000 0.989 99 R CB -0.759 29.501 30.300 -0.067 0.000 0.869 99 R HN 0.595 nan 8.270 nan 0.000 0.459 100 E N -0.477 119.621 120.200 -0.170 0.000 2.498 100 E HA 0.101 4.452 4.350 0.001 0.000 0.203 100 E C 1.648 178.328 176.600 0.133 0.000 1.013 100 E CA 0.334 56.664 56.400 -0.116 0.000 0.927 100 E CB 0.735 30.149 29.700 -0.476 0.000 1.012 100 E HN 0.334 nan 8.360 nan 0.000 0.482 101 V N 0.497 120.477 119.914 0.109 0.000 2.307 101 V HA -0.214 3.907 4.120 0.001 0.000 0.245 101 V C 2.222 178.381 176.094 0.109 0.000 1.045 101 V CA 1.239 63.639 62.300 0.166 0.000 1.024 101 V CB -0.373 31.400 31.823 -0.084 0.000 0.651 101 V HN 0.136 nan 8.190 nan 0.000 0.449 102 V N 0.476 120.403 119.914 0.022 0.000 2.343 102 V HA -0.124 3.997 4.120 0.001 0.000 0.247 102 V C 0.168 176.323 176.094 0.103 0.000 1.051 102 V CA 2.459 64.767 62.300 0.013 0.000 1.036 102 V CB -1.471 30.331 31.823 -0.036 0.000 0.654 102 V HN 0.505 nan 8.190 nan 0.000 0.451 103 P HA -0.166 nan 4.420 nan 0.000 0.216 103 P C 1.424 178.983 177.300 0.430 0.000 1.150 103 P CA 1.597 64.889 63.100 0.319 0.000 0.837 103 P CB -0.089 31.796 31.700 0.308 0.000 0.786 104 Y N -0.733 119.661 120.300 0.157 0.000 2.163 104 Y HA -0.151 4.400 4.550 0.001 0.000 0.288 104 Y C 2.324 178.223 175.900 -0.002 0.000 1.136 104 Y CA 0.697 58.826 58.100 0.049 0.000 1.147 104 Y CB -0.479 37.988 38.460 0.012 0.000 0.987 104 Y HN -0.175 nan 8.280 nan 0.000 0.509 105 I N -1.166 119.508 120.570 0.174 0.000 2.286 105 I HA -0.295 3.876 4.170 0.001 0.000 0.248 105 I C 2.094 178.236 176.117 0.042 0.000 1.115 105 I CA 0.844 62.204 61.300 0.101 0.000 1.392 105 I CB -0.464 37.541 38.000 0.008 0.000 1.065 105 I HN 0.073 nan 8.210 nan 0.000 0.418 106 V N 1.117 121.037 119.914 0.010 0.000 2.343 106 V HA -0.297 3.824 4.120 0.001 0.000 0.247 106 V C 2.761 178.874 176.094 0.033 0.000 1.051 106 V CA 1.998 64.318 62.300 0.033 0.000 1.036 106 V CB -0.925 30.990 31.823 0.153 0.000 0.654 106 V HN 0.495 nan 8.190 nan 0.000 0.451 107 A N -0.808 121.882 122.820 -0.217 0.000 1.908 107 A HA -0.330 3.990 4.320 0.001 0.000 0.218 107 A C 2.151 179.544 177.584 -0.318 0.000 1.181 107 A CA 2.231 53.791 52.037 -0.795 0.000 0.627 107 A CB -0.509 17.661 19.000 -1.383 0.000 0.818 107 A HN 0.629 nan 8.150 nan 0.000 0.445 108 Q N -1.384 118.339 119.800 -0.128 0.000 2.050 108 Q HA -0.122 4.219 4.340 0.001 0.000 0.202 108 Q C 1.865 177.925 176.000 0.102 0.000 0.980 108 Q CA 1.833 57.644 55.803 0.013 0.000 0.840 108 Q CB -0.337 28.461 28.738 0.099 0.000 0.898 108 Q HN 0.749 nan 8.270 nan 0.000 0.424 109 F N 0.332 120.219 119.950 -0.105 0.000 2.102 109 F HA -0.232 4.295 4.527 0.001 0.000 0.298 109 F C 2.114 177.915 175.800 0.001 0.000 1.105 109 F CA 0.898 58.795 58.000 -0.171 0.000 1.239 109 F CB -0.104 38.631 39.000 -0.443 0.000 0.991 109 F HN 0.055 nan 8.300 nan 0.000 0.474 110 I N -0.303 120.380 120.570 0.189 0.000 2.208 110 I HA -0.272 3.898 4.170 0.001 0.000 0.245 110 I C 2.736 178.959 176.117 0.177 0.000 1.097 110 I CA 1.548 62.959 61.300 0.185 0.000 1.363 110 I CB -1.114 36.978 38.000 0.152 0.000 1.051 110 I HN 0.209 nan 8.210 nan 0.000 0.413 111 G N 0.303 109.173 108.800 0.116 0.000 2.422 111 G HA2 -0.213 3.748 3.960 0.001 0.000 0.218 111 G HA3 -0.213 3.748 3.960 0.001 0.000 0.218 111 G C 1.849 176.892 174.900 0.240 0.000 1.146 111 G CA 0.799 46.001 45.100 0.169 0.000 0.769 111 G HN 0.497 nan 8.290 nan 0.000 0.547 112 A N 1.180 124.106 122.820 0.177 0.000 1.898 112 A HA 0.308 4.629 4.320 0.001 0.000 0.216 112 A C 2.819 180.531 177.584 0.214 0.000 1.181 112 A CA 2.172 54.306 52.037 0.162 0.000 0.620 112 A CB -0.789 18.277 19.000 0.110 0.000 0.819 112 A HN 0.741 nan 8.150 nan 0.000 0.442 113 A N -0.656 122.347 122.820 0.306 0.000 1.902 113 A HA -0.016 4.305 4.320 0.001 0.000 0.217 113 A C 2.047 179.773 177.584 0.238 0.000 1.181 113 A CA 1.694 53.902 52.037 0.286 0.000 0.623 113 A CB -0.578 18.658 19.000 0.393 0.000 0.818 113 A HN 0.395 nan 8.150 nan 0.000 0.443 114 L N -0.093 121.299 121.223 0.283 0.000 2.012 114 L HA -0.096 4.245 4.340 0.001 0.000 0.210 114 L C 2.732 179.892 176.870 0.483 0.000 1.073 114 L CA 2.045 57.090 54.840 0.342 0.000 0.748 114 L CB -1.125 41.129 42.059 0.324 0.000 0.891 114 L HN 0.404 nan 8.230 nan 0.000 0.431 115 G N -2.456 106.622 108.800 0.463 0.000 2.418 115 G HA2 -0.263 3.698 3.960 0.001 0.000 0.217 115 G HA3 -0.263 3.698 3.960 0.001 0.000 0.217 115 G C 1.856 176.817 174.900 0.102 0.000 1.158 115 G CA 0.975 46.154 45.100 0.131 0.000 0.771 115 G HN 0.391 nan 8.290 nan 0.000 0.545 116 S N -0.262 115.477 115.700 0.064 0.000 2.355 116 S HA -0.041 4.430 4.470 0.001 0.000 0.222 116 S C 2.401 177.035 174.600 0.056 0.000 1.031 116 S CA 1.020 59.214 58.200 -0.009 0.000 0.993 116 S CB -0.262 62.926 63.200 -0.020 0.000 0.859 116 S HN 0.175 nan 8.310 nan 0.000 0.453 117 L N 1.533 122.824 121.223 0.112 0.000 2.012 117 L HA -0.052 4.289 4.340 0.001 0.000 0.210 117 L C 2.312 179.271 176.870 0.147 0.000 1.073 117 L CA 1.267 56.176 54.840 0.117 0.000 0.748 117 L CB -0.558 41.580 42.059 0.131 0.000 0.891 117 L HN 0.322 nan 8.230 nan 0.000 0.431 118 L N -1.794 119.580 121.223 0.252 0.000 2.017 118 L HA -0.264 4.076 4.340 0.001 0.000 0.208 118 L C 2.474 179.504 176.870 0.267 0.000 1.073 118 L CA 1.828 56.864 54.840 0.327 0.000 0.745 118 L CB -1.155 41.245 42.059 0.570 0.000 0.894 118 L HN 0.258 nan 8.230 nan 0.000 0.432 119 F N 0.264 120.167 119.950 -0.078 0.000 2.091 119 F HA -0.316 4.212 4.527 0.001 0.000 0.299 119 F C 2.438 178.082 175.800 -0.260 0.000 1.103 119 F CA 1.566 59.233 58.000 -0.556 0.000 1.228 119 F CB -0.271 38.150 39.000 -0.966 0.000 0.984 119 F HN 0.051 nan 8.300 nan 0.000 0.477 120 L N 0.959 122.213 121.223 0.052 0.000 1.990 120 L HA -0.200 4.140 4.340 0.001 0.000 0.213 120 L C 2.462 179.298 176.870 -0.057 0.000 1.072 120 L CA 2.346 57.191 54.840 0.009 0.000 0.755 120 L CB -1.614 40.460 42.059 0.025 0.000 0.889 120 L HN 0.180 nan 8.230 nan 0.000 0.432 121 A N -1.318 121.490 122.820 -0.019 0.000 1.883 121 A HA -0.278 4.043 4.320 0.001 0.000 0.217 121 A C 2.433 179.975 177.584 -0.069 0.000 1.186 121 A CA 2.028 54.054 52.037 -0.020 0.000 0.624 121 A CB -1.586 17.431 19.000 0.029 0.000 0.822 121 A HN 0.675 nan 8.150 nan 0.000 0.444 122 C N -1.586 117.646 119.300 -0.113 0.000 2.413 122 C HA -0.054 4.406 4.460 0.001 0.000 0.276 122 C C 2.731 177.575 174.990 -0.244 0.000 1.248 122 C CA 1.365 60.279 59.018 -0.174 0.000 1.742 122 C CB -1.043 26.560 27.740 -0.228 0.000 2.017 122 C HN 0.474 nan 8.230 nan 0.000 0.481 123 V N -0.955 118.764 119.914 -0.325 0.000 2.581 123 V HA 0.438 4.559 4.120 0.001 0.000 0.240 123 V C 1.100 177.106 176.094 -0.147 0.000 1.054 123 V CA 1.431 63.564 62.300 -0.278 0.000 1.076 123 V CB -0.677 30.924 31.823 -0.370 0.000 0.748 123 V HN 0.722 nan 8.190 nan 0.000 0.474 124 G N -0.359 108.372 108.800 -0.114 0.000 2.355 124 G HA2 0.006 3.967 3.960 0.001 0.000 0.619 124 G HA3 0.006 3.967 3.960 0.001 0.000 0.619 124 G C -2.618 172.252 174.900 -0.051 0.000 1.337 124 G CA -0.204 44.855 45.100 -0.069 0.000 0.993 124 G HN 0.049 nan 8.290 nan 0.000 0.599 125 P HA -0.002 nan 4.420 nan 0.000 0.218 125 P C 2.273 179.553 177.300 -0.033 0.000 1.148 125 P CA 2.645 65.726 63.100 -0.031 0.000 0.822 125 P CB -0.041 31.642 31.700 -0.028 0.000 0.784 126 A N 0.637 123.436 122.820 -0.035 0.000 1.971 126 A HA -0.280 4.041 4.320 0.001 0.000 0.222 126 A C 2.365 179.932 177.584 -0.028 0.000 1.182 126 A CA 2.546 54.563 52.037 -0.034 0.000 0.649 126 A CB -1.712 17.267 19.000 -0.036 0.000 0.818 126 A HN 0.237 nan 8.150 nan 0.000 0.458 127 A N -0.990 121.819 122.820 -0.017 0.000 1.997 127 A HA 0.075 4.396 4.320 0.001 0.000 0.221 127 A C 2.344 179.922 177.584 -0.010 0.000 1.172 127 A CA 2.551 54.601 52.037 0.023 0.000 0.645 127 A CB -0.693 18.348 19.000 0.069 0.000 0.813 127 A HN 1.183 nan 8.150 nan 0.000 0.454 128 A N -1.273 121.528 122.820 -0.031 0.000 1.938 128 A HA 0.146 4.467 4.320 0.001 0.000 0.207 128 A C 2.331 179.877 177.584 -0.064 0.000 1.292 128 A CA 1.656 53.660 52.037 -0.056 0.000 0.700 128 A CB -1.048 17.919 19.000 -0.054 0.000 0.947 128 A HN 0.666 nan 8.150 nan 0.000 0.476 129 T N -1.872 112.651 114.554 -0.053 0.000 2.833 129 T HA -0.087 4.264 4.350 0.001 0.000 0.269 129 T C 1.527 176.194 174.700 -0.055 0.000 1.054 129 T CA 1.879 63.947 62.100 -0.053 0.000 1.135 129 T CB -0.400 68.442 68.868 -0.042 0.000 0.869 129 T HN 0.096 nan 8.240 nan 0.000 0.466 130 V N 0.546 120.429 119.914 -0.051 0.000 2.922 130 V HA 0.387 4.507 4.120 0.001 0.000 0.242 130 V C 2.810 178.866 176.094 -0.063 0.000 1.094 130 V CA 0.859 63.127 62.300 -0.053 0.000 1.106 130 V CB -0.533 31.264 31.823 -0.044 0.000 0.799 130 V HN 0.586 nan 8.190 nan 0.000 0.474 131 G N -0.391 108.373 108.800 -0.061 0.000 2.744 131 G HA2 0.332 4.293 3.960 0.001 0.000 0.211 131 G HA3 0.332 4.293 3.960 0.001 0.000 0.211 131 G C 1.378 176.220 174.900 -0.097 0.000 1.146 131 G CA 0.691 45.746 45.100 -0.074 0.000 0.787 131 G HN 0.904 nan 8.290 nan 0.000 0.534 132 G N 0.479 109.220 108.800 -0.098 0.000 2.168 132 G HA2 -0.302 3.659 3.960 0.001 0.000 0.257 132 G HA3 -0.302 3.659 3.960 0.001 0.000 0.257 132 G C 0.854 175.676 174.900 -0.130 0.000 0.997 132 G CA 0.290 45.317 45.100 -0.121 0.000 0.708 132 G HN 1.131 nan 8.290 nan 0.000 0.520 133 L N -2.466 118.683 121.223 -0.123 0.000 3.976 133 L HA -0.252 4.089 4.340 0.001 0.000 0.418 133 L C 1.979 178.735 176.870 -0.191 0.000 1.177 133 L CA 0.907 55.653 54.840 -0.158 0.000 0.968 133 L CB -1.526 40.455 42.059 -0.130 0.000 1.933 133 L HN 1.976 nan 8.230 nan 0.000 0.976 134 G N -1.000 107.702 108.800 -0.162 0.000 2.258 134 G HA2 -0.166 3.795 3.960 0.001 0.000 0.274 134 G HA3 -0.166 3.795 3.960 0.001 0.000 0.274 134 G C 0.535 175.406 174.900 -0.048 0.000 1.021 134 G CA 0.638 45.672 45.100 -0.109 0.000 0.798 134 G HN 1.273 nan 8.290 nan 0.000 0.507 135 A N 0.117 122.901 122.820 -0.059 0.000 2.445 135 A HA 0.657 4.977 4.320 0.001 0.000 0.242 135 A C 1.065 178.656 177.584 0.010 0.000 1.075 135 A CA 0.979 53.021 52.037 0.009 0.000 0.777 135 A CB 0.245 19.228 19.000 -0.027 0.000 1.013 135 A HN 1.646 nan 8.150 nan 0.000 0.493 136 T N -0.542 114.001 114.554 -0.019 0.000 2.889 136 T HA 0.714 5.065 4.350 0.001 0.000 0.291 136 T C -0.147 174.527 174.700 -0.043 0.000 0.995 136 T CA 0.076 62.086 62.100 -0.151 0.000 1.092 136 T CB 1.376 69.884 68.868 -0.600 0.000 0.954 136 T HN 2.044 nan 8.240 nan 0.000 0.506 137 A N 2.844 125.700 122.820 0.061 0.000 2.599 137 A HA 0.724 5.045 4.320 0.001 0.000 0.294 137 A C -3.184 174.409 177.584 0.015 0.000 1.055 137 A CA -1.663 50.382 52.037 0.013 0.000 0.683 137 A CB 0.384 19.140 19.000 -0.407 0.000 1.278 137 A HN 0.622 nan 8.150 nan 0.000 0.412 138 P HA 0.368 nan 4.420 nan 0.000 0.269 138 P C -0.720 176.628 177.300 0.080 0.000 1.211 138 P CA 0.394 63.569 63.100 0.126 0.000 0.781 138 P CB 0.126 31.878 31.700 0.088 0.000 0.877 139 F N 1.063 121.039 119.950 0.044 0.000 2.450 139 F HA 0.392 4.920 4.527 0.001 0.000 0.328 139 F C -1.604 174.281 175.800 0.142 0.000 1.068 139 F CA -2.349 55.684 58.000 0.054 0.000 1.007 139 F CB -0.327 38.671 39.000 -0.004 0.000 1.251 139 F HN 0.166 nan 8.300 nan 0.000 0.492 140 P HA 0.091 nan 4.420 nan 0.000 0.256 140 P C 0.388 177.877 177.300 0.316 0.000 1.173 140 P CA 1.196 64.463 63.100 0.278 0.000 0.768 140 P CB -0.128 31.753 31.700 0.301 0.000 0.758 141 G N 3.151 112.061 108.800 0.184 0.000 2.137 141 G HA2 -0.185 3.776 3.960 0.001 0.000 0.237 141 G HA3 -0.185 3.776 3.960 0.001 0.000 0.237 141 G C -0.084 174.885 174.900 0.115 0.000 1.002 141 G CA -0.589 44.582 45.100 0.118 0.000 0.702 141 G HN 0.487 nan 8.290 nan 0.000 0.515 142 I N 1.548 122.210 120.570 0.154 0.000 2.411 142 I HA 0.468 4.638 4.170 0.001 0.000 0.284 142 I C 1.156 177.341 176.117 0.113 0.000 1.012 142 I CA -0.358 61.021 61.300 0.132 0.000 1.119 142 I CB 0.790 38.905 38.000 0.192 0.000 1.261 142 I HN 0.153 nan 8.210 nan 0.000 0.448 143 G N 4.873 113.707 108.800 0.057 0.000 2.651 143 G HA2 0.102 4.063 3.960 0.001 0.000 0.260 143 G HA3 0.102 4.063 3.960 0.001 0.000 0.260 143 G C 0.765 175.698 174.900 0.054 0.000 1.216 143 G CA -0.159 44.968 45.100 0.046 0.000 0.913 143 G HN 0.689 nan 8.290 nan 0.000 0.535 144 Y N -1.122 119.223 120.300 0.075 0.000 2.181 144 Y HA 0.024 4.575 4.550 0.001 0.000 0.288 144 Y C 2.462 178.373 175.900 0.018 0.000 1.146 144 Y CA 1.122 59.256 58.100 0.058 0.000 1.164 144 Y CB -0.876 37.622 38.460 0.064 0.000 0.982 144 Y HN 0.436 nan 8.280 nan 0.000 0.515 145 G N 0.555 108.986 108.800 -0.615 0.000 2.491 145 G HA2 -0.302 3.659 3.960 0.001 0.000 0.218 145 G HA3 -0.302 3.659 3.960 0.001 0.000 0.218 145 G C 1.413 176.214 174.900 -0.166 0.000 1.180 145 G CA 1.294 46.153 45.100 -0.401 0.000 0.774 145 G HN 0.591 nan 8.290 nan 0.000 0.562 146 Q N 0.227 119.944 119.800 -0.138 0.000 2.172 146 Q HA 0.208 4.549 4.340 0.001 0.000 0.200 146 Q C 2.918 178.897 176.000 -0.035 0.000 0.964 146 Q CA 0.926 56.687 55.803 -0.070 0.000 0.855 146 Q CB -0.204 28.505 28.738 -0.049 0.000 0.918 146 Q HN 0.470 nan 8.270 nan 0.000 0.444 147 A N 1.616 124.428 122.820 -0.014 0.000 1.902 147 A HA -0.174 4.147 4.320 0.001 0.000 0.217 147 A C 2.192 179.740 177.584 -0.060 0.000 1.181 147 A CA 1.498 53.532 52.037 -0.005 0.000 0.623 147 A CB -0.732 18.286 19.000 0.029 0.000 0.818 147 A HN 0.520 nan 8.150 nan 0.000 0.443 148 I N -2.816 117.722 120.570 -0.054 0.000 2.353 148 I HA -0.060 4.111 4.170 0.001 0.000 0.248 148 I C 2.154 178.245 176.117 -0.044 0.000 1.119 148 I CA 1.246 62.507 61.300 -0.064 0.000 1.417 148 I CB -0.362 37.621 38.000 -0.028 0.000 1.078 148 I HN 0.186 nan 8.210 nan 0.000 0.421 149 L N 1.738 122.936 121.223 -0.042 0.000 2.056 149 L HA -0.128 4.213 4.340 0.001 0.000 0.207 149 L C 2.729 179.576 176.870 -0.037 0.000 1.078 149 L CA 2.598 57.412 54.840 -0.043 0.000 0.749 149 L CB -0.926 41.100 42.059 -0.054 0.000 0.901 149 L HN 0.598 nan 8.230 nan 0.000 0.433 150 T N -3.867 110.668 114.554 -0.032 0.000 2.867 150 T HA -0.133 4.218 4.350 0.001 0.000 0.268 150 T C 1.759 176.451 174.700 -0.013 0.000 1.057 150 T CA 1.115 63.199 62.100 -0.027 0.000 1.136 150 T CB -0.435 68.416 68.868 -0.027 0.000 0.874 150 T HN 0.362 nan 8.240 nan 0.000 0.466 151 E N 1.188 121.383 120.200 -0.009 0.000 2.208 151 E HA 0.089 4.440 4.350 0.001 0.000 0.193 151 E C 2.491 179.106 176.600 0.024 0.000 0.988 151 E CA 1.074 57.482 56.400 0.013 0.000 0.828 151 E CB -0.358 29.340 29.700 -0.002 0.000 0.763 151 E HN 0.735 nan 8.360 nan 0.000 0.478 152 A N 1.091 123.920 122.820 0.014 0.000 1.874 152 A HA -0.055 4.266 4.320 0.001 0.000 0.214 152 A C 2.238 179.866 177.584 0.074 0.000 1.189 152 A CA 0.601 52.661 52.037 0.039 0.000 0.615 152 A CB -0.510 18.495 19.000 0.009 0.000 0.830 152 A HN 0.128 nan 8.150 nan 0.000 0.443 153 I N 0.006 120.592 120.570 0.026 0.000 2.361 153 I HA -0.205 3.966 4.170 0.001 0.000 0.251 153 I C 2.568 178.755 176.117 0.117 0.000 1.133 153 I CA 0.956 62.280 61.300 0.040 0.000 1.413 153 I CB -0.443 37.546 38.000 -0.020 0.000 1.073 153 I HN 0.418 nan 8.210 nan 0.000 0.424 154 G N 0.444 109.284 108.800 0.066 0.000 2.434 154 G HA2 -0.195 3.766 3.960 0.001 0.000 0.214 154 G HA3 -0.195 3.766 3.960 0.001 0.000 0.214 154 G C 1.579 176.520 174.900 0.068 0.000 1.202 154 G CA 1.267 46.395 45.100 0.046 0.000 0.788 154 G HN 0.318 nan 8.290 nan 0.000 0.539 155 T N 0.676 115.277 114.554 0.078 0.000 3.085 155 T HA 0.010 4.361 4.350 0.001 0.000 0.263 155 T C 1.785 176.544 174.700 0.097 0.000 1.127 155 T CA 0.554 62.693 62.100 0.065 0.000 1.103 155 T CB -0.126 68.779 68.868 0.062 0.000 0.921 155 T HN 0.267 nan 8.240 nan 0.000 0.510 156 F N 1.946 121.902 119.950 0.009 0.000 2.113 156 F HA 0.028 4.556 4.527 0.002 0.000 0.297 156 F C 1.853 177.666 175.800 0.021 0.000 1.103 156 F CA 0.723 58.737 58.000 0.022 0.000 1.248 156 F CB -0.425 38.588 39.000 0.022 0.000 0.999 156 F HN 0.053 nan 8.300 nan 0.000 0.475 157 L N 0.158 121.400 121.223 0.033 0.000 2.056 157 L HA -0.108 4.232 4.340 0.001 0.000 0.207 157 L C 2.217 179.010 176.870 -0.128 0.000 1.078 157 L CA 1.547 56.335 54.840 -0.086 0.000 0.749 157 L CB -1.184 40.909 42.059 0.055 0.000 0.901 157 L HN 0.353 nan 8.230 nan 0.000 0.433 158 L N -0.578 120.603 121.223 -0.071 0.000 1.956 158 L HA -0.263 4.077 4.340 0.001 0.000 0.216 158 L C 2.480 179.277 176.870 -0.121 0.000 1.073 158 L CA 2.617 57.412 54.840 -0.076 0.000 0.762 158 L CB -0.990 41.041 42.059 -0.047 0.000 0.889 158 L HN 0.436 nan 8.230 nan 0.000 0.433 159 M N -1.079 118.444 119.600 -0.130 0.000 2.149 159 M HA -0.188 4.292 4.480 0.001 0.000 0.261 159 M C 2.026 178.192 176.300 -0.222 0.000 1.064 159 M CA 1.665 56.876 55.300 -0.149 0.000 1.102 159 M CB -0.738 31.804 32.600 -0.095 0.000 1.369 159 M HN 0.379 nan 8.290 nan 0.000 0.408 160 L N -0.864 120.177 121.223 -0.303 0.000 2.079 160 L HA -0.152 4.189 4.340 0.001 0.000 0.210 160 L C 2.155 178.897 176.870 -0.215 0.000 1.081 160 L CA 1.505 56.167 54.840 -0.297 0.000 0.752 160 L CB -0.681 41.122 42.059 -0.427 0.000 0.896 160 L HN 0.185 nan 8.230 nan 0.000 0.433 161 V N -0.586 119.224 119.914 -0.173 0.000 2.379 161 V HA -0.252 3.869 4.120 0.001 0.000 0.245 161 V C 2.388 178.384 176.094 -0.164 0.000 1.044 161 V CA 1.813 64.036 62.300 -0.128 0.000 1.036 161 V CB -0.316 31.457 31.823 -0.083 0.000 0.664 161 V HN 0.386 nan 8.190 nan 0.000 0.453 162 I N -0.610 119.853 120.570 -0.179 0.000 2.264 162 I HA -0.286 3.885 4.170 0.001 0.000 0.248 162 I C 2.508 178.467 176.117 -0.265 0.000 1.111 162 I CA 1.315 62.501 61.300 -0.190 0.000 1.382 162 I CB -0.347 37.548 38.000 -0.175 0.000 1.060 162 I HN 0.273 nan 8.210 nan 0.000 0.418 163 M N 0.142 119.504 119.600 -0.396 0.000 2.099 163 M HA -0.061 4.419 4.480 0.001 0.000 0.262 163 M C 2.448 178.324 176.300 -0.707 0.000 1.067 163 M CA 1.886 56.777 55.300 -0.682 0.000 1.124 163 M CB -1.802 30.085 32.600 -1.188 0.000 1.353 163 M HN 0.302 nan 8.290 nan 0.000 0.410 164 G N -1.339 107.140 108.800 -0.536 0.000 2.421 164 G HA2 -0.011 3.949 3.960 0.001 0.000 0.217 164 G HA3 -0.011 3.949 3.960 0.001 0.000 0.217 164 G C 1.420 176.270 174.900 -0.082 0.000 1.143 164 G CA 0.551 45.540 45.100 -0.185 0.000 0.784 164 G HN 0.373 nan 8.290 nan 0.000 0.541 165 V N -0.691 119.161 119.914 -0.103 0.000 3.477 165 V HA 0.661 4.782 4.120 0.001 0.000 0.297 165 V C 1.442 177.507 176.094 -0.047 0.000 1.433 165 V CA 1.163 63.436 62.300 -0.045 0.000 1.052 165 V CB 0.737 32.547 31.823 -0.021 0.000 0.895 165 V HN 0.428 nan 8.190 nan 0.000 0.438 166 A N -1.099 121.665 122.820 -0.092 0.000 1.773 166 A HA 0.241 4.561 4.320 0.001 0.000 0.210 166 A C 1.571 179.104 177.584 -0.086 0.000 1.775 166 A CA 1.101 53.088 52.037 -0.084 0.000 1.157 166 A CB 0.253 19.188 19.000 -0.109 0.000 1.119 166 A HN 0.166 nan 8.150 nan 0.000 0.501 167 V N 1.239 121.074 119.914 -0.132 0.000 2.488 167 V HA -0.041 4.080 4.120 0.001 0.000 0.246 167 V C 0.822 176.871 176.094 -0.075 0.000 1.046 167 V CA 1.267 63.499 62.300 -0.113 0.000 1.053 167 V CB -0.541 31.185 31.823 -0.162 0.000 0.679 167 V HN 0.524 nan 8.190 nan 0.000 0.458 168 D N 1.038 121.389 120.400 -0.082 0.000 2.401 168 D HA 0.160 4.800 4.640 0.001 0.000 0.254 168 D C 1.472 177.778 176.300 0.010 0.000 1.192 168 D CA 0.899 54.898 54.000 -0.002 0.000 0.885 168 D CB 1.689 42.528 40.800 0.065 0.000 1.147 168 D HN 0.407 nan 8.370 nan 0.000 0.478 169 E N 3.568 123.777 120.200 0.015 0.000 2.187 169 E HA -0.282 4.069 4.350 0.001 0.000 0.199 169 E C 1.953 178.565 176.600 0.021 0.000 1.004 169 E CA 2.308 58.718 56.400 0.015 0.000 0.813 169 E CB -0.816 28.892 29.700 0.013 0.000 0.736 169 E HN 0.666 nan 8.360 nan 0.000 0.468 170 R N -0.237 120.279 120.500 0.026 0.000 2.320 170 R HA 0.735 5.076 4.340 0.001 0.000 0.211 170 R C 1.442 177.757 176.300 0.026 0.000 0.931 170 R CA 0.748 56.863 56.100 0.024 0.000 1.071 170 R CB -1.087 29.227 30.300 0.022 0.000 1.025 170 R HN 0.857 nan 8.270 nan 0.000 0.495 171 A N 2.447 125.284 122.820 0.027 0.000 2.401 171 A HA 0.558 4.879 4.320 0.001 0.000 0.259 171 A C -2.123 175.491 177.584 0.050 0.000 1.103 171 A CA -1.494 50.559 52.037 0.027 0.000 0.789 171 A CB 0.240 19.249 19.000 0.015 0.000 1.035 171 A HN 0.362 nan 8.150 nan 0.000 0.491 172 P HA 0.256 nan 4.420 nan 0.000 0.266 172 P C -2.738 174.699 177.300 0.228 0.000 1.215 172 P CA -0.868 62.307 63.100 0.125 0.000 0.763 172 P CB 0.041 31.772 31.700 0.051 0.000 0.806 173 P HA 0.228 nan 4.420 nan 0.000 0.279 173 P C 1.031 178.421 177.300 0.150 0.000 1.239 173 P CA 0.446 63.632 63.100 0.142 0.000 0.789 173 P CB 0.608 32.362 31.700 0.091 0.000 0.933 174 G N 1.291 110.160 108.800 0.116 0.000 2.258 174 G HA2 -0.338 3.623 3.960 0.001 0.000 0.233 174 G HA3 -0.338 3.623 3.960 0.001 0.000 0.233 174 G C 0.817 175.767 174.900 0.084 0.000 1.006 174 G CA -0.097 45.053 45.100 0.084 0.000 0.620 174 G HN 0.430 nan 8.290 nan 0.000 0.511 175 F N 1.793 121.813 119.950 0.117 0.000 2.367 175 F HA 0.382 4.909 4.527 0.001 0.000 0.298 175 F C 2.938 178.772 175.800 0.056 0.000 1.094 175 F CA 1.612 59.678 58.000 0.111 0.000 1.409 175 F CB -0.338 38.698 39.000 0.060 0.000 1.064 175 F HN 0.359 nan 8.300 nan 0.000 0.528 176 A N 0.920 123.817 122.820 0.128 0.000 1.893 176 A HA -0.324 3.996 4.320 0.001 0.000 0.222 176 A C 2.600 180.086 177.584 -0.162 0.000 1.309 176 A CA 2.575 54.591 52.037 -0.034 0.000 0.681 176 A CB -1.655 17.291 19.000 -0.091 0.000 0.842 176 A HN 0.421 nan 8.150 nan 0.000 0.468 177 G N -0.979 107.516 108.800 -0.509 0.000 2.459 177 G HA2 -0.141 3.820 3.960 0.001 0.000 0.217 177 G HA3 -0.141 3.820 3.960 0.001 0.000 0.217 177 G C 1.527 176.316 174.900 -0.184 0.000 1.183 177 G CA 1.345 46.012 45.100 -0.722 0.000 0.776 177 G HN 0.563 nan 8.290 nan 0.000 0.552 178 L N 0.610 121.912 121.223 0.131 0.000 1.989 178 L HA -0.060 4.281 4.340 0.001 0.000 0.211 178 L C 3.052 180.004 176.870 0.137 0.000 1.071 178 L CA 1.596 56.582 54.840 0.243 0.000 0.749 178 L CB -0.633 41.602 42.059 0.295 0.000 0.890 178 L HN 0.105 nan 8.230 nan 0.000 0.431 179 V N -0.161 119.836 119.914 0.138 0.000 2.255 179 V HA -0.335 3.786 4.120 0.001 0.000 0.247 179 V C 2.496 178.614 176.094 0.040 0.000 1.051 179 V CA 2.300 64.659 62.300 0.099 0.000 1.018 179 V CB -0.538 31.343 31.823 0.097 0.000 0.641 179 V HN 0.433 nan 8.190 nan 0.000 0.445 180 I N 0.573 121.144 120.570 0.000 0.000 2.208 180 I HA -0.209 3.962 4.170 0.001 0.000 0.245 180 I C 2.534 178.647 176.117 -0.006 0.000 1.097 180 I CA 1.782 63.066 61.300 -0.026 0.000 1.363 180 I CB -0.880 37.080 38.000 -0.065 0.000 1.051 180 I HN 0.433 nan 8.210 nan 0.000 0.413 181 G N 0.880 109.684 108.800 0.007 0.000 2.414 181 G HA2 -0.176 3.785 3.960 0.001 0.000 0.215 181 G HA3 -0.176 3.785 3.960 0.001 0.000 0.215 181 G C 1.681 176.608 174.900 0.045 0.000 1.188 181 G CA 0.351 45.470 45.100 0.031 0.000 0.783 181 G HN 0.251 nan 8.290 nan 0.000 0.537 182 L N 0.636 121.895 121.223 0.060 0.000 2.081 182 L HA -0.140 4.201 4.340 0.001 0.000 0.212 182 L C 3.195 180.105 176.870 0.067 0.000 1.080 182 L CA 1.571 56.456 54.840 0.076 0.000 0.754 182 L CB -0.773 41.345 42.059 0.098 0.000 0.893 182 L HN 0.210 nan 8.230 nan 0.000 0.433 183 T N -0.576 114.005 114.554 0.044 0.000 2.652 183 T HA -0.182 4.169 4.350 0.001 0.000 0.267 183 T C 2.008 176.715 174.700 0.012 0.000 1.039 183 T CA 1.542 63.657 62.100 0.026 0.000 1.153 183 T CB -0.311 68.559 68.868 0.002 0.000 0.863 183 T HN 0.066 nan 8.240 nan 0.000 0.428 184 V N 1.534 121.448 119.914 -0.000 0.000 2.282 184 V HA -0.194 3.927 4.120 0.001 0.000 0.249 184 V C 2.884 178.959 176.094 -0.032 0.000 1.057 184 V CA 2.105 64.387 62.300 -0.030 0.000 1.032 184 V CB -1.512 30.299 31.823 -0.020 0.000 0.645 184 V HN 0.636 nan 8.190 nan 0.000 0.447 185 G N -0.063 108.745 108.800 0.013 0.000 2.513 185 G HA2 -0.250 3.711 3.960 0.001 0.000 0.219 185 G HA3 -0.250 3.711 3.960 0.001 0.000 0.219 185 G C 1.618 176.560 174.900 0.070 0.000 1.160 185 G CA 1.199 46.314 45.100 0.024 0.000 0.767 185 G HN 0.622 nan 8.290 nan 0.000 0.571 186 G N 0.961 109.816 108.800 0.092 0.000 2.421 186 G HA2 -0.170 3.791 3.960 0.001 0.000 0.216 186 G HA3 -0.170 3.791 3.960 0.001 0.000 0.216 186 G C 1.801 176.719 174.900 0.030 0.000 1.171 186 G CA 0.922 46.083 45.100 0.100 0.000 0.775 186 G HN 0.459 nan 8.290 nan 0.000 0.543 187 I N 0.669 121.230 120.570 -0.015 0.000 2.179 187 I HA -0.156 4.015 4.170 0.001 0.000 0.242 187 I C 2.685 178.727 176.117 -0.125 0.000 1.088 187 I CA 0.848 62.111 61.300 -0.061 0.000 1.357 187 I CB -0.232 37.730 38.000 -0.065 0.000 1.051 187 I HN 0.141 nan 8.210 nan 0.000 0.409 188 I N 0.301 120.783 120.570 -0.145 0.000 2.208 188 I HA -0.309 3.862 4.170 0.001 0.000 0.245 188 I C 2.568 178.542 176.117 -0.239 0.000 1.097 188 I CA 1.619 62.785 61.300 -0.225 0.000 1.363 188 I CB -0.751 37.134 38.000 -0.192 0.000 1.051 188 I HN 0.278 nan 8.210 nan 0.000 0.413 189 T N 0.285 114.808 114.554 -0.051 0.000 2.665 189 T HA -0.197 4.154 4.350 0.001 0.000 0.268 189 T C 1.859 176.459 174.700 -0.167 0.000 1.035 189 T CA 2.258 64.367 62.100 0.015 0.000 1.151 189 T CB -0.331 68.653 68.868 0.193 0.000 0.862 189 T HN 0.428 nan 8.240 nan 0.000 0.438 190 T N 1.778 116.235 114.554 -0.161 0.000 2.735 190 T HA 0.124 4.475 4.350 0.001 0.000 0.256 190 T C 1.840 176.358 174.700 -0.303 0.000 1.042 190 T CA 0.519 62.510 62.100 -0.182 0.000 1.147 190 T CB -0.118 68.689 68.868 -0.103 0.000 0.865 190 T HN 0.166 nan 8.240 nan 0.000 0.421 191 I N 1.797 122.180 120.570 -0.312 0.000 3.059 191 I HA 0.082 4.253 4.170 0.001 0.000 0.270 191 I C 2.673 178.457 176.117 -0.555 0.000 1.238 191 I CA 0.456 61.559 61.300 -0.327 0.000 1.478 191 I CB -1.777 36.100 38.000 -0.205 0.000 1.097 191 I HN 0.282 nan 8.210 nan 0.000 0.455 192 G N 1.517 109.775 108.800 -0.903 0.000 2.553 192 G HA2 -0.350 3.611 3.960 0.001 0.000 0.218 192 G HA3 -0.350 3.611 3.960 0.001 0.000 0.218 192 G C 1.374 175.289 174.900 -1.640 0.000 1.195 192 G CA 1.009 45.157 45.100 -1.587 0.000 0.779 192 G HN 0.397 nan 8.290 nan 0.000 0.577 193 N N -0.227 117.504 118.700 -1.616 0.000 2.434 193 N HA 0.203 4.944 4.740 0.001 0.000 0.196 193 N C 1.682 176.393 175.510 -1.331 0.000 1.183 193 N CA -0.001 52.155 53.050 -1.491 0.000 0.849 193 N CB -0.031 37.993 38.487 -0.770 0.000 0.992 193 N HN 0.445 nan 8.380 nan 0.000 0.460 194 I N -2.315 117.789 120.570 -0.778 0.000 3.300 194 I HA 0.032 4.203 4.170 0.001 0.000 0.279 194 I C 1.338 177.472 176.117 0.028 0.000 1.172 194 I CA 0.772 61.933 61.300 -0.232 0.000 1.431 194 I CB 0.353 38.291 38.000 -0.104 0.000 1.240 194 I HN 0.212 nan 8.210 nan 0.000 0.453 195 T N -3.300 111.259 114.554 0.008 0.000 3.130 195 T HA 0.363 4.714 4.350 0.001 0.000 0.288 195 T C 1.291 176.196 174.700 0.341 0.000 0.936 195 T CA 0.425 62.693 62.100 0.280 0.000 0.897 195 T CB 0.905 69.909 68.868 0.228 0.000 1.178 195 T HN 0.430 nan 8.240 nan 0.000 0.543 196 G N 1.387 110.302 108.800 0.192 0.000 2.179 196 G HA2 -0.263 3.698 3.960 0.001 0.000 0.260 196 G HA3 -0.263 3.698 3.960 0.001 0.000 0.260 196 G C 0.304 175.184 174.900 -0.034 0.000 0.977 196 G CA 0.334 45.547 45.100 0.188 0.000 0.641 196 G HN 1.571 nan 8.290 nan 0.000 0.533 197 S N -0.937 114.703 115.700 -0.100 0.000 3.310 197 S HA -0.191 4.280 4.470 0.001 0.000 0.381 197 S C 1.668 176.171 174.600 -0.161 0.000 0.908 197 S CA 1.462 59.571 58.200 -0.151 0.000 1.333 197 S CB -1.128 61.903 63.200 -0.282 0.000 0.931 197 S HN 2.040 nan 8.310 nan 0.000 0.570 198 S N 2.590 118.261 115.700 -0.050 0.000 2.336 198 S HA 0.103 4.574 4.470 0.001 0.000 0.216 198 S C 1.281 175.852 174.600 -0.049 0.000 1.032 198 S CA 1.431 59.581 58.200 -0.083 0.000 0.973 198 S CB -0.354 62.783 63.200 -0.105 0.000 0.888 198 S HN 1.300 nan 8.310 nan 0.000 0.455 199 L N 0.772 122.011 121.223 0.026 0.000 4.625 199 L HA -0.138 4.203 4.340 0.001 0.000 0.428 199 L C -0.241 176.647 176.870 0.031 0.000 1.129 199 L CA 0.978 55.829 54.840 0.019 0.000 0.978 199 L CB -2.360 39.682 42.059 -0.028 0.000 2.043 199 L HN 0.528 nan 8.230 nan 0.000 0.847 200 N N -2.040 116.684 118.700 0.041 0.000 2.839 200 N HA 0.287 5.027 4.740 0.001 0.000 0.258 200 N C -2.244 173.277 175.510 0.020 0.000 1.150 200 N CA -1.166 51.905 53.050 0.035 0.000 0.957 200 N CB 1.765 40.271 38.487 0.030 0.000 1.560 200 N HN -0.364 nan 8.380 nan 0.000 0.588 201 P HA -0.052 nan 4.420 nan 0.000 0.215 201 P C 1.007 178.273 177.300 -0.057 0.000 1.153 201 P CA 1.595 64.696 63.100 0.003 0.000 0.853 201 P CB 0.334 32.098 31.700 0.107 0.000 0.788 202 A N -0.179 122.546 122.820 -0.160 0.000 1.969 202 A HA -0.173 4.148 4.320 0.001 0.000 0.218 202 A C 2.381 179.895 177.584 -0.118 0.000 1.169 202 A CA 1.149 52.947 52.037 -0.399 0.000 0.635 202 A CB -0.989 17.878 19.000 -0.221 0.000 0.810 202 A HN -0.005 nan 8.150 nan 0.000 0.445 203 R N -0.342 120.138 120.500 -0.033 0.000 2.148 203 R HA -0.067 4.274 4.340 0.001 0.000 0.223 203 R C 1.652 177.933 176.300 -0.033 0.000 1.088 203 R CA 1.926 58.033 56.100 0.011 0.000 0.985 203 R CB -0.732 29.610 30.300 0.070 0.000 0.880 203 R HN 0.447 nan 8.270 nan 0.000 0.451 204 T N 0.911 115.413 114.554 -0.087 0.000 2.809 204 T HA -0.072 4.278 4.350 0.001 0.000 0.260 204 T C 1.376 175.960 174.700 -0.194 0.000 1.039 204 T CA 1.170 63.124 62.100 -0.244 0.000 1.141 204 T CB -0.397 68.237 68.868 -0.390 0.000 0.869 204 T HN 0.260 nan 8.240 nan 0.000 0.437 205 F N 2.290 122.186 119.950 -0.091 0.000 2.043 205 F HA -0.136 4.392 4.527 0.001 0.000 0.297 205 F C 2.323 178.086 175.800 -0.062 0.000 1.118 205 F CA 1.708 59.658 58.000 -0.083 0.000 1.202 205 F CB -1.015 37.824 39.000 -0.269 0.000 0.965 205 F HN 0.186 nan 8.300 nan 0.000 0.482 206 G N 0.510 109.345 108.800 0.057 0.000 2.764 206 G HA2 -0.318 3.643 3.960 0.001 0.000 0.219 206 G HA3 -0.318 3.643 3.960 0.001 0.000 0.219 206 G C -0.614 174.212 174.900 -0.122 0.000 1.259 206 G CA 1.359 46.459 45.100 -0.000 0.000 0.793 206 G HN 0.326 nan 8.290 nan 0.000 0.633 207 P HA -0.161 nan 4.420 nan 0.000 0.216 207 P C 1.461 178.682 177.300 -0.133 0.000 1.157 207 P CA 1.316 64.361 63.100 -0.093 0.000 0.880 207 P CB -0.194 31.479 31.700 -0.044 0.000 0.791 208 Y N -1.072 118.936 120.300 -0.488 0.000 2.193 208 Y HA -0.170 4.381 4.550 0.001 0.000 0.285 208 Y C 2.365 177.811 175.900 -0.758 0.000 1.166 208 Y CA 0.730 58.322 58.100 -0.847 0.000 1.181 208 Y CB -1.503 36.107 38.460 -1.417 0.000 0.976 208 Y HN -0.115 nan 8.280 nan 0.000 0.520 209 L N -0.346 120.656 121.223 -0.369 0.000 1.961 209 L HA -0.058 4.283 4.340 0.001 0.000 0.210 209 L C 2.600 179.431 176.870 -0.065 0.000 1.072 209 L CA 2.246 57.023 54.840 -0.105 0.000 0.749 209 L CB -1.273 40.617 42.059 -0.281 0.000 0.889 209 L HN 0.195 nan 8.230 nan 0.000 0.432 210 G N -1.057 107.687 108.800 -0.093 0.000 2.513 210 G HA2 -0.345 3.615 3.960 0.001 0.000 0.219 210 G HA3 -0.345 3.615 3.960 0.001 0.000 0.219 210 G C 1.253 176.109 174.900 -0.073 0.000 1.160 210 G CA 1.124 46.191 45.100 -0.056 0.000 0.767 210 G HN 0.454 nan 8.290 nan 0.000 0.571 211 D N 0.657 120.976 120.400 -0.135 0.000 2.092 211 D HA -0.123 4.518 4.640 0.001 0.000 0.193 211 D C 3.012 179.237 176.300 -0.126 0.000 0.994 211 D CA 1.760 55.664 54.000 -0.161 0.000 0.828 211 D CB -0.544 40.095 40.800 -0.269 0.000 0.963 211 D HN 0.460 nan 8.370 nan 0.000 0.450 212 S N -0.173 115.456 115.700 -0.119 0.000 2.474 212 S HA -0.043 4.427 4.470 0.001 0.000 0.235 212 S C 2.034 176.662 174.600 0.046 0.000 0.997 212 S CA 0.212 58.416 58.200 0.007 0.000 0.949 212 S CB -0.353 62.982 63.200 0.225 0.000 0.766 212 S HN 0.233 nan 8.310 nan 0.000 0.517 213 L N -0.505 120.732 121.223 0.024 0.000 2.179 213 L HA 0.321 4.661 4.340 0.001 0.000 0.208 213 L C 2.090 178.963 176.870 0.004 0.000 1.096 213 L CA 0.880 55.734 54.840 0.025 0.000 0.779 213 L CB -0.084 41.989 42.059 0.025 0.000 0.922 213 L HN 0.341 nan 8.230 nan 0.000 0.443 214 M N -0.506 119.083 119.600 -0.017 0.000 2.530 214 M HA 0.236 4.717 4.480 0.001 0.000 0.231 214 M C 1.032 177.315 176.300 -0.029 0.000 1.180 214 M CA 0.657 55.942 55.300 -0.024 0.000 0.985 214 M CB -0.003 32.575 32.600 -0.037 0.000 1.623 214 M HN 0.233 nan 8.290 nan 0.000 0.475 215 G N 0.306 109.093 108.800 -0.021 0.000 2.194 215 G HA2 -0.216 3.745 3.960 0.001 0.000 0.236 215 G HA3 -0.216 3.745 3.960 0.001 0.000 0.236 215 G C 0.213 175.092 174.900 -0.036 0.000 0.987 215 G CA 0.063 45.151 45.100 -0.020 0.000 0.635 215 G HN 0.470 nan 8.290 nan 0.000 0.520 216 I N 1.979 122.509 120.570 -0.066 0.000 2.361 216 I HA 0.259 4.430 4.170 0.001 0.000 0.282 216 I C 0.153 176.175 176.117 -0.158 0.000 1.075 216 I CA -0.877 60.360 61.300 -0.105 0.000 1.205 216 I CB 0.839 38.760 38.000 -0.132 0.000 1.406 216 I HN 0.110 nan 8.210 nan 0.000 0.481 217 N N 6.174 124.813 118.700 -0.101 0.000 2.442 217 N HA 0.273 5.014 4.740 0.001 0.000 0.265 217 N C -0.131 175.261 175.510 -0.196 0.000 1.138 217 N CA 0.144 53.140 53.050 -0.090 0.000 0.956 217 N CB 0.869 39.386 38.487 0.050 0.000 1.067 217 N HN 0.525 nan 8.380 nan 0.000 0.474 218 L N 2.929 123.868 121.223 -0.473 0.000 3.298 218 L HA 0.331 4.672 4.340 0.001 0.000 0.296 218 L C 0.383 177.093 176.870 -0.268 0.000 1.237 218 L CA -0.255 54.315 54.840 -0.450 0.000 1.038 218 L CB 0.102 41.641 42.059 -0.867 0.000 1.423 218 L HN 0.589 nan 8.230 nan 0.000 0.605 219 W N 0.086 121.414 121.300 0.047 0.000 2.538 219 W HA -0.108 4.553 4.660 0.001 0.000 0.254 219 W C 2.021 178.674 176.519 0.224 0.000 1.249 219 W CA 0.240 57.736 57.345 0.250 0.000 1.253 219 W CB -0.307 29.218 29.460 0.109 0.000 1.130 219 W HN 0.238 nan 8.180 nan 0.000 0.618 220 Q N -0.823 119.075 119.800 0.164 0.000 2.197 220 Q HA -0.224 4.117 4.340 0.001 0.000 0.207 220 Q C 1.210 177.168 176.000 -0.069 0.000 0.984 220 Q CA 1.722 57.467 55.803 -0.096 0.000 0.869 220 Q CB -0.850 27.606 28.738 -0.471 0.000 0.906 220 Q HN 0.491 nan 8.270 nan 0.000 0.426 221 Y N -2.233 118.290 120.300 0.373 0.000 2.482 221 Y HA 0.108 4.659 4.550 0.002 0.000 0.270 221 Y C 1.403 177.629 175.900 0.543 0.000 1.152 221 Y CA -0.652 57.698 58.100 0.417 0.000 1.292 221 Y CB -0.093 38.654 38.460 0.479 0.000 1.070 221 Y HN 0.044 nan 8.280 nan 0.000 0.528 222 F N 2.717 123.011 119.950 0.573 0.000 2.126 222 F HA -0.123 4.405 4.527 0.001 0.000 0.299 222 F C -0.662 175.319 175.800 0.301 0.000 1.096 222 F CA 0.699 58.964 58.000 0.442 0.000 1.255 222 F CB -1.405 37.916 39.000 0.534 0.000 0.997 222 F HN -0.030 nan 8.300 nan 0.000 0.479 223 P HA -0.216 nan 4.420 nan 0.000 0.216 223 P C 2.181 179.440 177.300 -0.068 0.000 1.150 223 P CA 1.804 64.929 63.100 0.042 0.000 0.843 223 P CB -0.250 31.501 31.700 0.084 0.000 0.787 224 I N -2.253 118.251 120.570 -0.110 0.000 2.423 224 I HA -0.243 3.928 4.170 0.001 0.000 0.254 224 I C 1.623 177.410 176.117 -0.550 0.000 1.151 224 I CA 1.530 62.618 61.300 -0.352 0.000 1.421 224 I CB -0.543 37.134 38.000 -0.538 0.000 1.079 224 I HN -0.058 nan 8.210 nan 0.000 0.431 225 Y N -1.501 118.751 120.300 -0.080 0.000 2.458 225 Y HA 0.161 4.712 4.550 0.001 0.000 0.256 225 Y C 1.656 177.409 175.900 -0.245 0.000 1.159 225 Y CA -0.061 57.946 58.100 -0.155 0.000 1.261 225 Y CB -0.126 38.224 38.460 -0.183 0.000 1.119 225 Y HN -0.109 nan 8.280 nan 0.000 0.524 226 V N -1.122 118.680 119.914 -0.186 0.000 2.721 226 V HA -0.086 4.035 4.120 0.001 0.000 0.236 226 V C 2.004 178.066 176.094 -0.052 0.000 1.116 226 V CA 0.676 62.889 62.300 -0.146 0.000 1.148 226 V CB -0.334 31.370 31.823 -0.199 0.000 0.886 226 V HN 0.163 nan 8.190 nan 0.000 0.490 227 I N 1.422 121.961 120.570 -0.052 0.000 2.127 227 I HA -0.194 3.977 4.170 0.001 0.000 0.241 227 I C 2.653 178.763 176.117 -0.011 0.000 1.075 227 I CA 2.086 63.376 61.300 -0.018 0.000 1.334 227 I CB -0.959 37.033 38.000 -0.012 0.000 1.040 227 I HN 0.435 nan 8.210 nan 0.000 0.405 228 G N 1.392 110.170 108.800 -0.037 0.000 2.545 228 G HA2 -0.218 3.743 3.960 0.001 0.000 0.217 228 G HA3 -0.218 3.743 3.960 0.001 0.000 0.217 228 G C -0.623 174.286 174.900 0.015 0.000 1.218 228 G CA 1.030 46.115 45.100 -0.025 0.000 0.787 228 G HN 0.292 nan 8.290 nan 0.000 0.571 229 P HA -0.048 nan 4.420 nan 0.000 0.215 229 P C 1.956 179.295 177.300 0.064 0.000 1.153 229 P CA 0.835 63.967 63.100 0.052 0.000 0.853 229 P CB -0.059 31.673 31.700 0.054 0.000 0.788 230 I N -1.251 119.354 120.570 0.058 0.000 2.163 230 I HA -0.196 3.975 4.170 0.001 0.000 0.240 230 I C 2.164 178.334 176.117 0.087 0.000 1.081 230 I CA 1.321 62.668 61.300 0.078 0.000 1.353 230 I CB -0.710 37.332 38.000 0.070 0.000 1.054 230 I HN -0.211 nan 8.210 nan 0.000 0.407 231 V N 1.003 120.955 119.914 0.064 0.000 2.469 231 V HA -0.231 3.889 4.120 0.001 0.000 0.251 231 V C 2.493 178.643 176.094 0.093 0.000 1.064 231 V CA 2.088 64.424 62.300 0.059 0.000 1.066 231 V CB -1.449 30.390 31.823 0.027 0.000 0.667 231 V HN 0.605 nan 8.190 nan 0.000 0.461 232 G N -0.461 108.402 108.800 0.106 0.000 2.404 232 G HA2 -0.153 3.808 3.960 0.001 0.000 0.215 232 G HA3 -0.153 3.808 3.960 0.001 0.000 0.215 232 G C 1.761 176.794 174.900 0.221 0.000 1.174 232 G CA 0.976 46.183 45.100 0.179 0.000 0.780 232 G HN 0.597 nan 8.290 nan 0.000 0.537 233 A N 0.065 122.973 122.820 0.147 0.000 1.873 233 A HA 0.135 4.455 4.320 0.001 0.000 0.215 233 A C 2.597 180.282 177.584 0.168 0.000 1.186 233 A CA 1.731 53.840 52.037 0.121 0.000 0.616 233 A CB -0.666 18.390 19.000 0.093 0.000 0.823 233 A HN 0.233 nan 8.150 nan 0.000 0.442 234 V N -0.001 120.030 119.914 0.195 0.000 2.343 234 V HA -0.242 3.879 4.120 0.001 0.000 0.247 234 V C 3.069 179.346 176.094 0.305 0.000 1.051 234 V CA 1.889 64.349 62.300 0.266 0.000 1.036 234 V CB -1.234 30.703 31.823 0.191 0.000 0.654 234 V HN 0.615 nan 8.190 nan 0.000 0.451 235 A N 0.091 123.053 122.820 0.237 0.000 1.883 235 A HA -0.194 4.126 4.320 0.001 0.000 0.217 235 A C 2.441 180.266 177.584 0.402 0.000 1.186 235 A CA 2.393 54.596 52.037 0.277 0.000 0.624 235 A CB -0.891 18.248 19.000 0.233 0.000 0.822 235 A HN 0.584 nan 8.150 nan 0.000 0.444 236 A N -0.254 122.789 122.820 0.372 0.000 1.877 236 A HA 0.147 4.467 4.320 0.001 0.000 0.216 236 A C 2.552 180.220 177.584 0.140 0.000 1.186 236 A CA 2.311 54.413 52.037 0.109 0.000 0.620 236 A CB -1.156 17.693 19.000 -0.252 0.000 0.822 236 A HN 1.126 nan 8.150 nan 0.000 0.443 237 A N -1.394 121.523 122.820 0.161 0.000 1.865 237 A HA -0.186 4.135 4.320 0.001 0.000 0.217 237 A C 1.975 179.655 177.584 0.159 0.000 1.191 237 A CA 1.603 53.709 52.037 0.115 0.000 0.623 237 A CB -0.970 18.098 19.000 0.114 0.000 0.826 237 A HN 0.729 nan 8.150 nan 0.000 0.444 238 W N -0.813 120.553 121.300 0.111 0.000 2.388 238 W HA 0.015 4.676 4.660 0.002 0.000 0.294 238 W C 2.019 178.630 176.519 0.154 0.000 1.212 238 W CA 1.083 58.497 57.345 0.114 0.000 1.271 238 W CB -0.492 29.016 29.460 0.080 0.000 1.126 238 W HN 0.362 nan 8.180 nan 0.000 0.535 239 L N -0.795 120.661 121.223 0.389 0.000 2.046 239 L HA -0.213 4.128 4.340 0.001 0.000 0.208 239 L C 2.354 179.397 176.870 0.289 0.000 1.077 239 L CA 1.827 56.860 54.840 0.322 0.000 0.747 239 L CB -1.346 40.920 42.059 0.345 0.000 0.896 239 L HN 0.125 nan 8.230 nan 0.000 0.432 240 Y N 0.588 120.961 120.300 0.122 0.000 2.081 240 Y HA -0.352 4.199 4.550 0.001 0.000 0.280 240 Y C 2.510 178.432 175.900 0.038 0.000 1.163 240 Y CA 2.458 60.586 58.100 0.048 0.000 1.135 240 Y CB -0.400 38.047 38.460 -0.022 0.000 0.970 240 Y HN 0.362 nan 8.280 nan 0.000 0.498 241 N N -1.120 117.687 118.700 0.179 0.000 2.104 241 N HA -0.282 4.459 4.740 0.001 0.000 0.190 241 N C 1.793 177.307 175.510 0.007 0.000 1.024 241 N CA 1.587 54.665 53.050 0.048 0.000 0.853 241 N CB -0.609 37.848 38.487 -0.049 0.000 1.008 241 N HN 0.501 nan 8.380 nan 0.000 0.424 242 Y N 1.859 122.152 120.300 -0.011 0.000 2.181 242 Y HA -0.105 4.446 4.550 0.001 0.000 0.288 242 Y C 2.091 177.961 175.900 -0.050 0.000 1.146 242 Y CA 1.246 59.346 58.100 0.001 0.000 1.164 242 Y CB -0.314 38.185 38.460 0.065 0.000 0.982 242 Y HN -0.030 nan 8.280 nan 0.000 0.515 243 L N -0.300 120.868 121.223 -0.091 0.000 2.240 243 L HA 0.013 4.354 4.340 0.001 0.000 0.211 243 L C 2.104 178.792 176.870 -0.304 0.000 1.106 243 L CA 0.842 55.551 54.840 -0.217 0.000 0.793 243 L CB -0.393 41.602 42.059 -0.107 0.000 0.927 243 L HN 0.316 nan 8.230 nan 0.000 0.446 244 A N -0.390 122.226 122.820 -0.339 0.000 2.507 244 A HA 0.529 4.850 4.320 0.001 0.000 0.270 244 A C 0.642 178.113 177.584 -0.188 0.000 1.318 244 A CA 0.516 52.370 52.037 -0.304 0.000 0.924 244 A CB -0.367 18.377 19.000 -0.427 0.000 1.061 244 A HN 0.205 nan 8.150 nan 0.000 0.516 245 K N 0.000 120.283 120.400 -0.195 0.000 2.780 245 K HA 0.000 4.321 4.320 0.001 0.000 0.191 245 K CA 0.000 56.200 56.287 -0.145 0.000 0.838 245 K CB 0.000 32.436 32.500 -0.107 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543