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 2wa1_1_B DATA FIRST_RESID 6 DATA SEQUENCE APTLGEIWKR KLNQLDAKEF MAYRRRFVVE VDRNEAREAL AKGKTNTGHA DATA SEQUENCE VSRGTAKLAW IDERGGVELK GTVVDLGCGR GSWSYYAASQ PNVREVKAYT DATA SEQUENCE LGTSGHEKPR LVETFGWNLI TFKSKVDVTK MEPFQADTVL CDIGESNPTA DATA SEQUENCE AVEASRTLTV LNVISRWLEY NQGCGFCVKV LNPYSCDVLE ALMKMQARFG DATA SEQUENCE GGLIRVPLSR NSTHEMYFVS GIKNNIMGNV TAVSRQLLKR MEEQGGERVV DATA SEQUENCE PDYKFSTGTR SN 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.603 177.584 0.031 0.000 1.274 6 A CA 0.000 52.051 52.037 0.023 0.000 0.836 6 A CB 0.000 19.012 19.000 0.020 0.000 0.831 7 P HA 0.287 nan 4.420 nan 0.000 0.261 7 P C 0.690 178.016 177.300 0.043 0.000 1.173 7 P CA 0.603 63.728 63.100 0.042 0.000 0.760 7 P CB 0.358 32.078 31.700 0.034 0.000 0.783 8 T N -0.199 114.390 114.554 0.058 0.000 2.766 8 T HA 0.128 4.479 4.350 0.002 0.000 0.295 8 T C 1.461 176.179 174.700 0.030 0.000 1.024 8 T CA -0.684 61.449 62.100 0.055 0.000 1.018 8 T CB 0.367 69.291 68.868 0.092 0.000 1.002 8 T HN 0.195 nan 8.240 nan 0.000 0.532 9 L N 0.960 122.200 121.223 0.027 0.000 2.079 9 L HA -0.022 4.319 4.340 0.002 0.000 0.210 9 L C 2.999 179.863 176.870 -0.010 0.000 1.081 9 L CA 1.823 56.679 54.840 0.027 0.000 0.752 9 L CB -1.318 40.765 42.059 0.041 0.000 0.896 9 L HN 1.021 nan 8.230 nan 0.000 0.433 10 G N -0.506 108.194 108.800 -0.167 0.000 2.402 10 G HA2 -0.223 3.738 3.960 0.002 0.000 0.216 10 G HA3 -0.223 3.738 3.960 0.002 0.000 0.216 10 G C 1.430 175.988 174.900 -0.570 0.000 1.162 10 G CA 0.399 45.081 45.100 -0.695 0.000 0.777 10 G HN 0.389 nan 8.290 nan 0.000 0.539 11 E N -0.131 119.940 120.200 -0.214 0.000 2.110 11 E HA -0.057 4.294 4.350 0.002 0.000 0.193 11 E C 2.450 179.058 176.600 0.014 0.000 0.988 11 E CA 0.527 56.942 56.400 0.025 0.000 0.804 11 E CB -0.111 29.651 29.700 0.104 0.000 0.745 11 E HN 0.495 nan 8.360 nan 0.000 0.458 12 I N -0.170 120.411 120.570 0.018 0.000 2.252 12 I HA -0.219 3.952 4.170 0.002 0.000 0.245 12 I C 2.282 178.418 176.117 0.031 0.000 1.102 12 I CA 0.880 62.194 61.300 0.023 0.000 1.385 12 I CB -0.262 37.759 38.000 0.034 0.000 1.064 12 I HN 0.298 nan 8.210 nan 0.000 0.414 13 W N 2.635 123.878 121.300 -0.096 0.000 2.318 13 W HA -0.332 4.329 4.660 0.001 0.000 0.313 13 W C 2.517 179.016 176.519 -0.034 0.000 1.221 13 W CA 2.114 59.419 57.345 -0.067 0.000 1.266 13 W CB -0.156 29.276 29.460 -0.048 0.000 1.150 13 W HN -0.116 nan 8.180 nan 0.000 0.496 14 K N 0.782 121.020 120.400 -0.269 0.000 2.026 14 K HA -0.193 4.128 4.320 0.002 0.000 0.208 14 K C 2.371 178.772 176.600 -0.333 0.000 1.048 14 K CA 2.048 58.041 56.287 -0.490 0.000 0.929 14 K CB -0.696 31.790 32.500 -0.024 0.000 0.713 14 K HN 0.195 nan 8.250 nan 0.000 0.439 15 R N 0.567 120.963 120.500 -0.173 0.000 2.083 15 R HA -0.131 4.210 4.340 0.002 0.000 0.237 15 R C 1.951 178.150 176.300 -0.168 0.000 1.137 15 R CA 1.957 57.980 56.100 -0.128 0.000 0.951 15 R CB -0.115 30.145 30.300 -0.067 0.000 0.851 15 R HN 0.115 nan 8.270 nan 0.000 0.434 16 K N 0.266 120.545 120.400 -0.201 0.000 2.057 16 K HA -0.173 4.148 4.320 0.002 0.000 0.207 16 K C 2.100 178.537 176.600 -0.271 0.000 1.049 16 K CA 1.367 57.528 56.287 -0.210 0.000 0.931 16 K CB -0.259 32.123 32.500 -0.197 0.000 0.714 16 K HN 0.114 nan 8.250 nan 0.000 0.440 17 L N 1.906 122.875 121.223 -0.423 0.000 2.012 17 L HA -0.205 4.136 4.340 0.002 0.000 0.210 17 L C 1.407 178.193 176.870 -0.140 0.000 1.073 17 L CA 1.810 56.444 54.840 -0.344 0.000 0.748 17 L CB -0.447 41.245 42.059 -0.612 0.000 0.891 17 L HN 0.150 nan 8.230 nan 0.000 0.431 18 N N -0.478 118.118 118.700 -0.173 0.000 2.453 18 N HA -0.146 4.595 4.740 0.002 0.000 0.183 18 N C 1.644 177.097 175.510 -0.095 0.000 1.041 18 N CA 0.887 53.866 53.050 -0.118 0.000 0.900 18 N CB -0.150 38.270 38.487 -0.111 0.000 0.961 18 N HN 0.612 nan 8.380 nan 0.000 0.443 19 Q N -0.162 119.580 119.800 -0.097 0.000 2.424 19 Q HA 0.159 4.500 4.340 0.002 0.000 0.204 19 Q C 0.063 176.030 176.000 -0.056 0.000 0.933 19 Q CA 0.077 55.835 55.803 -0.075 0.000 0.929 19 Q CB 0.346 29.037 28.738 -0.079 0.000 1.037 19 Q HN 0.323 nan 8.270 nan 0.000 0.511 20 L N 2.906 124.106 121.223 -0.038 0.000 2.416 20 L HA 0.034 4.375 4.340 0.002 0.000 0.272 20 L C 0.392 177.279 176.870 0.029 0.000 1.161 20 L CA -0.650 54.198 54.840 0.013 0.000 0.845 20 L CB 0.072 42.185 42.059 0.090 0.000 1.119 20 L HN 0.187 nan 8.230 nan 0.000 0.464 21 D N 2.439 122.855 120.400 0.027 0.000 2.414 21 D HA 0.193 4.834 4.640 0.002 0.000 0.251 21 D C 0.938 177.275 176.300 0.062 0.000 1.252 21 D CA -0.044 53.966 54.000 0.016 0.000 0.999 21 D CB 0.860 41.662 40.800 0.004 0.000 1.093 21 D HN 0.474 nan 8.370 nan 0.000 0.515 22 A N -0.018 122.821 122.820 0.032 0.000 1.902 22 A HA -0.190 4.131 4.320 0.002 0.000 0.217 22 A C 1.973 179.628 177.584 0.119 0.000 1.181 22 A CA 1.468 53.541 52.037 0.060 0.000 0.623 22 A CB -0.596 18.414 19.000 0.017 0.000 0.818 22 A HN 0.401 nan 8.150 nan 0.000 0.443 23 K N 0.123 120.569 120.400 0.077 0.000 2.057 23 K HA -0.064 4.257 4.320 0.002 0.000 0.206 23 K C 1.827 178.478 176.600 0.086 0.000 1.050 23 K CA 1.621 57.951 56.287 0.072 0.000 0.935 23 K CB -0.561 31.963 32.500 0.040 0.000 0.715 23 K HN 0.713 nan 8.250 nan 0.000 0.439 24 E N -0.433 119.818 120.200 0.086 0.000 2.077 24 E HA -0.165 4.186 4.350 0.002 0.000 0.193 24 E C 1.854 178.543 176.600 0.148 0.000 0.989 24 E CA 0.949 57.398 56.400 0.083 0.000 0.800 24 E CB -0.255 29.474 29.700 0.049 0.000 0.746 24 E HN 0.211 nan 8.360 nan 0.000 0.452 25 F N 1.032 121.007 119.950 0.042 0.000 2.134 25 F HA -0.233 4.295 4.527 0.002 0.000 0.299 25 F C 2.125 177.978 175.800 0.088 0.000 1.097 25 F CA 1.293 59.344 58.000 0.085 0.000 1.264 25 F CB 0.058 39.083 39.000 0.042 0.000 1.001 25 F HN -0.035 nan 8.300 nan 0.000 0.479 26 M N 0.175 119.884 119.600 0.182 0.000 2.175 26 M HA -0.066 4.416 4.480 0.002 0.000 0.264 26 M C 2.520 178.799 176.300 -0.035 0.000 1.063 26 M CA 1.489 56.825 55.300 0.059 0.000 1.119 26 M CB -1.896 30.772 32.600 0.113 0.000 1.377 26 M HN 0.323 nan 8.290 nan 0.000 0.415 27 A N -0.764 122.055 122.820 -0.001 0.000 1.898 27 A HA -0.206 4.115 4.320 0.002 0.000 0.216 27 A C 2.128 179.676 177.584 -0.061 0.000 1.181 27 A CA 1.307 53.327 52.037 -0.029 0.000 0.620 27 A CB -1.093 17.907 19.000 -0.001 0.000 0.819 27 A HN 0.482 nan 8.150 nan 0.000 0.442 28 Y N 1.749 121.948 120.300 -0.167 0.000 2.145 28 Y HA -0.263 4.288 4.550 0.001 0.000 0.286 28 Y C 2.552 178.303 175.900 -0.248 0.000 1.145 28 Y CA 2.157 60.136 58.100 -0.200 0.000 1.148 28 Y CB -0.423 37.937 38.460 -0.166 0.000 0.981 28 Y HN 0.469 nan 8.280 nan 0.000 0.507 29 R N 0.929 121.105 120.500 -0.539 0.000 2.152 29 R HA -0.143 4.198 4.340 0.002 0.000 0.232 29 R C 1.784 177.811 176.300 -0.455 0.000 1.117 29 R CA 1.834 57.545 56.100 -0.647 0.000 0.981 29 R CB -0.654 29.261 30.300 -0.643 0.000 0.870 29 R HN 0.473 nan 8.270 nan 0.000 0.451 30 R N 0.455 120.755 120.500 -0.333 0.000 2.362 30 R HA 0.179 4.520 4.340 0.002 0.000 0.227 30 R C 0.507 176.657 176.300 -0.249 0.000 0.905 30 R CA -0.472 55.490 56.100 -0.230 0.000 1.067 30 R CB -0.036 30.177 30.300 -0.145 0.000 1.078 30 R HN -0.021 nan 8.270 nan 0.000 0.516 31 R N 1.724 122.001 120.500 -0.372 0.000 2.446 31 R HA -0.077 4.264 4.340 0.002 0.000 0.325 31 R C -0.679 175.316 176.300 -0.510 0.000 0.997 31 R CA 0.288 56.063 56.100 -0.541 0.000 1.010 31 R CB -0.145 29.742 30.300 -0.689 0.000 0.946 31 R HN 0.308 nan 8.270 nan 0.000 0.422 32 F N 0.491 120.399 119.950 -0.069 0.000 2.914 32 F HA -0.239 4.288 4.527 0.001 0.000 0.304 32 F C -0.136 175.613 175.800 -0.084 0.000 0.712 32 F CA -0.000 57.963 58.000 -0.062 0.000 1.211 32 F CB -2.265 36.705 39.000 -0.050 0.000 1.515 32 F HN 0.236 nan 8.300 nan 0.000 0.350 33 V N 1.274 121.195 119.914 0.012 0.000 2.583 33 V HA 0.296 4.417 4.120 0.002 0.000 0.287 33 V C 0.800 176.876 176.094 -0.029 0.000 1.051 33 V CA -0.921 61.350 62.300 -0.049 0.000 1.010 33 V CB 1.663 33.419 31.823 -0.112 0.000 0.988 33 V HN -0.007 nan 8.190 nan 0.000 0.478 34 V N 5.523 125.405 119.914 -0.052 0.000 2.403 34 V HA 0.135 4.256 4.120 0.002 0.000 0.265 34 V C 0.427 176.501 176.094 -0.034 0.000 1.034 34 V CA -0.065 62.212 62.300 -0.039 0.000 1.036 34 V CB -0.063 31.723 31.823 -0.062 0.000 1.032 34 V HN 0.784 nan 8.190 nan 0.000 0.478 35 E N 3.743 123.935 120.200 -0.012 0.000 2.113 35 E HA 0.306 4.657 4.350 0.002 0.000 0.273 35 E C -0.233 176.375 176.600 0.015 0.000 0.924 35 E CA -0.480 55.917 56.400 -0.005 0.000 0.764 35 E CB 2.116 31.811 29.700 -0.009 0.000 1.104 35 E HN 0.575 nan 8.360 nan 0.000 0.406 36 V N 0.489 120.419 119.914 0.027 0.000 2.655 36 V HA 0.097 4.218 4.120 0.002 0.000 0.300 36 V C 0.481 176.599 176.094 0.040 0.000 1.044 36 V CA -0.641 61.687 62.300 0.046 0.000 1.095 36 V CB 0.919 32.785 31.823 0.072 0.000 0.952 36 V HN 0.438 nan 8.190 nan 0.000 0.485 37 D N 4.028 124.452 120.400 0.039 0.000 2.344 37 D HA 0.169 4.810 4.640 0.002 0.000 0.253 37 D C 0.851 177.170 176.300 0.032 0.000 1.255 37 D CA -0.113 53.905 54.000 0.030 0.000 0.894 37 D CB 0.676 41.492 40.800 0.027 0.000 1.067 37 D HN 0.574 nan 8.370 nan 0.000 0.492 38 R N 3.231 123.742 120.500 0.020 0.000 2.393 38 R HA 0.114 4.456 4.340 0.002 0.000 0.244 38 R C 0.982 177.263 176.300 -0.031 0.000 0.920 38 R CA -0.080 56.024 56.100 0.008 0.000 1.076 38 R CB -0.155 30.157 30.300 0.020 0.000 1.119 38 R HN 0.525 nan 8.270 nan 0.000 0.524 39 N N 1.231 119.915 118.700 -0.026 0.000 2.084 39 N HA -0.186 4.555 4.740 0.002 0.000 0.190 39 N C 1.666 177.129 175.510 -0.077 0.000 1.030 39 N CA 1.139 54.166 53.050 -0.038 0.000 0.849 39 N CB 0.059 38.535 38.487 -0.017 0.000 1.012 39 N HN 0.294 nan 8.380 nan 0.000 0.423 40 E N 0.698 120.844 120.200 -0.091 0.000 2.051 40 E HA -0.199 4.152 4.350 0.002 0.000 0.192 40 E C 1.970 178.297 176.600 -0.456 0.000 0.991 40 E CA 1.086 57.395 56.400 -0.152 0.000 0.799 40 E CB -0.052 29.632 29.700 -0.027 0.000 0.748 40 E HN 0.393 nan 8.360 nan 0.000 0.449 41 A N 1.296 123.754 122.820 -0.603 0.000 1.877 41 A HA -0.203 4.118 4.320 0.002 0.000 0.216 41 A C 2.204 179.608 177.584 -0.301 0.000 1.186 41 A CA 1.616 53.219 52.037 -0.723 0.000 0.620 41 A CB -0.561 18.283 19.000 -0.260 0.000 0.822 41 A HN 0.184 nan 8.150 nan 0.000 0.443 42 R N -0.948 119.453 120.500 -0.165 0.000 2.096 42 R HA -0.149 4.192 4.340 0.002 0.000 0.235 42 R C 2.072 178.326 176.300 -0.077 0.000 1.127 42 R CA 1.551 57.601 56.100 -0.084 0.000 0.968 42 R CB -0.122 30.148 30.300 -0.049 0.000 0.861 42 R HN 0.451 nan 8.270 nan 0.000 0.440 43 E N 0.217 120.362 120.200 -0.092 0.000 2.028 43 E HA -0.090 4.261 4.350 0.002 0.000 0.191 43 E C 1.800 178.369 176.600 -0.051 0.000 0.988 43 E CA 1.472 57.836 56.400 -0.061 0.000 0.799 43 E CB -0.479 29.190 29.700 -0.052 0.000 0.755 43 E HN 0.367 nan 8.360 nan 0.000 0.447 44 A N 0.856 123.632 122.820 -0.072 0.000 1.873 44 A HA -0.217 4.104 4.320 0.002 0.000 0.218 44 A C 2.402 179.981 177.584 -0.009 0.000 1.193 44 A CA 1.805 53.836 52.037 -0.009 0.000 0.629 44 A CB -0.969 18.077 19.000 0.076 0.000 0.826 44 A HN 0.268 nan 8.150 nan 0.000 0.447 45 L N -0.958 120.246 121.223 -0.031 0.000 2.083 45 L HA -0.194 4.147 4.340 0.002 0.000 0.209 45 L C 3.057 179.913 176.870 -0.024 0.000 1.083 45 L CA 1.049 55.875 54.840 -0.023 0.000 0.752 45 L CB -0.557 41.488 42.059 -0.025 0.000 0.899 45 L HN 0.449 nan 8.230 nan 0.000 0.433 46 A N 0.029 122.834 122.820 -0.026 0.000 2.019 46 A HA -0.184 4.138 4.320 0.002 0.000 0.219 46 A C 2.155 179.729 177.584 -0.017 0.000 1.164 46 A CA 1.433 53.458 52.037 -0.020 0.000 0.644 46 A CB -0.290 18.697 19.000 -0.021 0.000 0.805 46 A HN 0.353 nan 8.150 nan 0.000 0.449 47 K N -1.297 119.094 120.400 -0.015 0.000 2.444 47 K HA 0.242 4.563 4.320 0.002 0.000 0.193 47 K C 0.938 177.530 176.600 -0.014 0.000 1.024 47 K CA 0.427 56.707 56.287 -0.012 0.000 1.077 47 K CB -0.022 32.475 32.500 -0.006 0.000 0.833 47 K HN 0.615 nan 8.250 nan 0.000 0.517 48 G N 2.311 111.099 108.800 -0.019 0.000 2.147 48 G HA2 -0.305 3.657 3.960 0.002 0.000 0.244 48 G HA3 -0.305 3.657 3.960 0.002 0.000 0.244 48 G C -0.405 174.476 174.900 -0.032 0.000 1.005 48 G CA 0.026 45.111 45.100 -0.026 0.000 0.713 48 G HN 0.265 nan 8.290 nan 0.000 0.515 49 K N -0.047 120.340 120.400 -0.022 0.000 2.237 49 K HA 0.511 4.832 4.320 0.002 0.000 0.270 49 K C 1.446 178.017 176.600 -0.048 0.000 1.015 49 K CA 0.418 56.691 56.287 -0.024 0.000 0.949 49 K CB 0.846 33.350 32.500 0.007 0.000 0.976 49 K HN 0.350 nan 8.250 nan 0.000 0.472 50 T N -2.662 111.843 114.554 -0.082 0.000 3.058 50 T HA 0.003 4.354 4.350 0.002 0.000 0.278 50 T C 0.465 175.072 174.700 -0.156 0.000 0.974 50 T CA -0.384 61.627 62.100 -0.148 0.000 0.893 50 T CB -0.072 68.669 68.868 -0.211 0.000 1.138 50 T HN 0.603 nan 8.240 nan 0.000 0.529 51 N N 1.125 119.770 118.700 -0.092 0.000 2.282 51 N HA 0.063 4.804 4.740 0.002 0.000 0.240 51 N C 0.984 176.463 175.510 -0.052 0.000 1.182 51 N CA 0.339 53.344 53.050 -0.074 0.000 0.874 51 N CB 0.036 38.493 38.487 -0.051 0.000 1.126 51 N HN 0.468 nan 8.380 nan 0.000 0.516 52 T N -4.867 109.654 114.554 -0.055 0.000 3.069 52 T HA 0.336 4.687 4.350 0.002 0.000 0.252 52 T C 1.349 175.885 174.700 -0.274 0.000 1.053 52 T CA 0.366 62.405 62.100 -0.102 0.000 0.964 52 T CB -0.192 68.694 68.868 0.030 0.000 1.005 52 T HN 0.291 nan 8.240 nan 0.000 0.532 53 G N 1.203 109.919 108.800 -0.139 0.000 2.148 53 G HA2 -0.245 3.716 3.960 0.002 0.000 0.254 53 G HA3 -0.245 3.716 3.960 0.002 0.000 0.254 53 G C -0.155 174.773 174.900 0.047 0.000 0.981 53 G CA 0.198 45.277 45.100 -0.036 0.000 0.670 53 G HN 0.777 nan 8.290 nan 0.000 0.528 54 H N 0.514 119.671 119.070 0.145 0.000 2.511 54 H HA 0.615 5.172 4.556 0.002 0.000 0.346 54 H C 0.884 176.352 175.328 0.234 0.000 1.128 54 H CA 0.050 56.211 56.048 0.188 0.000 1.342 54 H CB 1.290 31.107 29.762 0.091 0.000 1.470 54 H HN 0.536 nan 8.280 nan 0.000 0.546 55 A N 1.725 124.853 122.820 0.514 0.000 2.407 55 A HA 0.180 4.501 4.320 0.002 0.000 0.248 55 A C 1.432 179.163 177.584 0.245 0.000 1.082 55 A CA -0.223 52.098 52.037 0.473 0.000 0.785 55 A CB 0.107 19.430 19.000 0.537 0.000 1.020 55 A HN 0.775 nan 8.150 nan 0.000 0.489 56 V N 0.104 120.128 119.914 0.183 0.000 3.217 56 V HA 0.244 4.365 4.120 0.002 0.000 0.264 56 V C 0.695 176.868 176.094 0.133 0.000 1.135 56 V CA 1.395 63.768 62.300 0.122 0.000 1.142 56 V CB -1.763 30.132 31.823 0.121 0.000 0.754 56 V HN 1.452 nan 8.190 nan 0.000 0.484 57 S N 0.064 115.869 115.700 0.176 0.000 2.636 57 S HA 0.406 4.877 4.470 0.002 0.000 0.268 57 S C 0.581 175.282 174.600 0.168 0.000 1.159 57 S CA -0.372 57.914 58.200 0.143 0.000 0.815 57 S CB 1.334 64.610 63.200 0.127 0.000 1.130 57 S HN 0.517 nan 8.310 nan 0.000 0.471 58 R N 0.149 120.728 120.500 0.132 0.000 2.328 58 R HA 0.127 4.468 4.340 0.002 0.000 0.207 58 R C 1.671 178.063 176.300 0.154 0.000 1.056 58 R CA 1.263 57.440 56.100 0.128 0.000 1.016 58 R CB -1.195 29.158 30.300 0.088 0.000 0.872 58 R HN 0.736 nan 8.270 nan 0.000 0.471 59 G N 0.911 109.830 108.800 0.198 0.000 2.450 59 G HA2 -0.252 3.709 3.960 0.002 0.000 0.220 59 G HA3 -0.252 3.709 3.960 0.002 0.000 0.220 59 G C 1.190 176.310 174.900 0.366 0.000 1.130 59 G CA 1.169 46.457 45.100 0.314 0.000 0.760 59 G HN 0.324 nan 8.290 nan 0.000 0.557 60 T N 1.593 116.309 114.554 0.269 0.000 2.708 60 T HA -0.024 4.327 4.350 0.002 0.000 0.266 60 T C 2.840 177.418 174.700 -0.202 0.000 1.037 60 T CA 1.602 63.761 62.100 0.099 0.000 1.146 60 T CB -0.411 68.603 68.868 0.243 0.000 0.865 60 T HN 0.379 nan 8.240 nan 0.000 0.435 61 A N 1.581 124.379 122.820 -0.037 0.000 1.940 61 A HA -0.153 4.168 4.320 0.002 0.000 0.219 61 A C 2.246 179.788 177.584 -0.070 0.000 1.176 61 A CA 1.669 53.688 52.037 -0.031 0.000 0.631 61 A CB -0.448 18.604 19.000 0.086 0.000 0.814 61 A HN 0.472 nan 8.150 nan 0.000 0.446 62 K N -1.044 119.332 120.400 -0.041 0.000 2.002 62 K HA -0.131 4.190 4.320 0.002 0.000 0.209 62 K C 1.932 178.379 176.600 -0.255 0.000 1.048 62 K CA 1.465 57.707 56.287 -0.075 0.000 0.930 62 K CB -0.402 32.118 32.500 0.032 0.000 0.714 62 K HN 0.374 nan 8.250 nan 0.000 0.438 63 L N 1.168 122.092 121.223 -0.499 0.000 2.046 63 L HA -0.122 4.219 4.340 0.002 0.000 0.208 63 L C 2.193 178.543 176.870 -0.867 0.000 1.077 63 L CA 1.739 56.023 54.840 -0.927 0.000 0.747 63 L CB -0.732 40.445 42.059 -1.469 0.000 0.896 63 L HN 0.156 nan 8.230 nan 0.000 0.432 64 A N -1.325 120.885 122.820 -1.016 0.000 1.908 64 A HA -0.308 4.013 4.320 0.002 0.000 0.218 64 A C 2.178 179.578 177.584 -0.306 0.000 1.181 64 A CA 1.868 53.401 52.037 -0.841 0.000 0.627 64 A CB -1.503 17.130 19.000 -0.611 0.000 0.818 64 A HN 0.730 nan 8.150 nan 0.000 0.445 65 W N 0.535 121.637 121.300 -0.330 0.000 2.355 65 W HA -0.178 4.483 4.660 0.002 0.000 0.309 65 W C 1.873 178.271 176.519 -0.203 0.000 1.206 65 W CA 2.085 59.311 57.345 -0.199 0.000 1.284 65 W CB -0.181 29.184 29.460 -0.159 0.000 1.145 65 W HN 0.312 nan 8.180 nan 0.000 0.502 66 I N 0.146 120.721 120.570 0.008 0.000 2.163 66 I HA -0.293 3.878 4.170 0.002 0.000 0.240 66 I C 2.225 178.198 176.117 -0.239 0.000 1.081 66 I CA 1.993 63.231 61.300 -0.104 0.000 1.353 66 I CB -0.843 37.061 38.000 -0.160 0.000 1.054 66 I HN -0.035 nan 8.210 nan 0.000 0.407 67 D N 1.187 121.434 120.400 -0.256 0.000 2.104 67 D HA -0.235 4.406 4.640 0.002 0.000 0.194 67 D C 2.021 178.229 176.300 -0.153 0.000 0.994 67 D CA 1.608 55.509 54.000 -0.165 0.000 0.830 67 D CB -0.030 40.745 40.800 -0.042 0.000 0.959 67 D HN 0.288 nan 8.370 nan 0.000 0.452 68 E N -0.706 119.383 120.200 -0.184 0.000 2.267 68 E HA -0.112 4.239 4.350 0.002 0.000 0.197 68 E C 1.647 178.091 176.600 -0.260 0.000 0.998 68 E CA 0.589 56.878 56.400 -0.186 0.000 0.830 68 E CB 0.051 29.641 29.700 -0.184 0.000 0.751 68 E HN 0.215 nan 8.360 nan 0.000 0.491 69 R N -0.803 119.479 120.500 -0.364 0.000 2.388 69 R HA 0.134 4.475 4.340 0.002 0.000 0.247 69 R C 0.636 176.797 176.300 -0.232 0.000 0.931 69 R CA 0.432 56.318 56.100 -0.357 0.000 1.082 69 R CB 0.839 30.796 30.300 -0.573 0.000 1.135 69 R HN 0.181 nan 8.270 nan 0.000 0.525 70 G N -0.149 108.538 108.800 -0.187 0.000 2.147 70 G HA2 -0.261 3.700 3.960 0.002 0.000 0.244 70 G HA3 -0.261 3.700 3.960 0.002 0.000 0.244 70 G C 0.712 175.526 174.900 -0.143 0.000 1.005 70 G CA 0.088 45.103 45.100 -0.142 0.000 0.713 70 G HN 0.503 nan 8.290 nan 0.000 0.515 71 G N -1.508 107.197 108.800 -0.157 0.000 2.623 71 G HA2 0.421 4.382 3.960 0.002 0.000 0.214 71 G HA3 0.421 4.382 3.960 0.002 0.000 0.214 71 G C 0.517 175.301 174.900 -0.193 0.000 1.138 71 G CA 1.262 46.274 45.100 -0.147 0.000 0.794 71 G HN 1.556 nan 8.290 nan 0.000 0.535 72 V N -0.369 119.434 119.914 -0.184 0.000 2.789 72 V HA 0.390 4.511 4.120 0.002 0.000 0.300 72 V C -1.586 174.422 176.094 -0.143 0.000 1.184 72 V CA -1.056 61.123 62.300 -0.201 0.000 0.930 72 V CB 2.083 33.788 31.823 -0.197 0.000 1.041 72 V HN 0.218 nan 8.190 nan 0.000 0.430 73 E N 6.249 126.366 120.200 -0.137 0.000 2.070 73 E HA 0.361 4.713 4.350 0.002 0.000 0.282 73 E C -0.996 175.564 176.600 -0.066 0.000 1.104 73 E CA -0.435 55.911 56.400 -0.089 0.000 0.876 73 E CB 0.703 30.354 29.700 -0.081 0.000 1.055 73 E HN 0.686 nan 8.360 nan 0.000 0.401 74 L N 6.749 127.943 121.223 -0.049 0.000 2.261 74 L HA 0.370 4.711 4.340 0.002 0.000 0.289 74 L C -0.009 176.843 176.870 -0.030 0.000 1.059 74 L CA -0.168 54.652 54.840 -0.034 0.000 0.816 74 L CB 0.193 42.237 42.059 -0.025 0.000 1.191 74 L HN 0.518 nan 8.230 nan 0.000 0.431 75 K N 1.629 122.017 120.400 -0.020 0.000 2.579 75 K HA 0.759 5.080 4.320 0.002 0.000 0.284 75 K C 0.223 176.822 176.600 -0.001 0.000 0.990 75 K CA -0.361 55.918 56.287 -0.014 0.000 0.880 75 K CB 1.511 34.004 32.500 -0.011 0.000 1.488 75 K HN 0.450 nan 8.250 nan 0.000 0.425 76 G N 0.927 109.727 108.800 -0.001 0.000 2.622 76 G HA2 -0.304 3.657 3.960 0.002 0.000 0.307 76 G HA3 -0.304 3.657 3.960 0.002 0.000 0.307 76 G C -0.492 174.416 174.900 0.015 0.000 1.226 76 G CA 0.462 45.568 45.100 0.010 0.000 0.997 76 G HN 0.790 nan 8.290 nan 0.000 0.551 77 T N 1.364 115.944 114.554 0.044 0.000 2.729 77 T HA 0.504 4.856 4.350 0.002 0.000 0.296 77 T C 0.172 174.914 174.700 0.069 0.000 0.928 77 T CA -0.067 62.073 62.100 0.067 0.000 1.045 77 T CB 1.365 70.306 68.868 0.122 0.000 0.902 77 T HN 0.749 nan 8.240 nan 0.000 0.500 78 V N 4.992 124.930 119.914 0.041 0.000 2.398 78 V HA 0.361 4.482 4.120 0.002 0.000 0.286 78 V C 0.178 176.291 176.094 0.032 0.000 1.026 78 V CA -0.784 61.530 62.300 0.024 0.000 0.868 78 V CB 1.615 33.439 31.823 0.002 0.000 0.982 78 V HN 0.630 nan 8.190 nan 0.000 0.443 79 V N 3.709 123.617 119.914 -0.011 0.000 2.427 79 V HA 0.388 4.509 4.120 0.002 0.000 0.286 79 V C -0.295 175.755 176.094 -0.074 0.000 1.034 79 V CA -0.384 61.886 62.300 -0.051 0.000 0.893 79 V CB 1.816 33.435 31.823 -0.339 0.000 0.982 79 V HN 0.914 nan 8.190 nan 0.000 0.452 80 D N 4.908 125.316 120.400 0.013 0.000 2.441 80 D HA 0.379 5.020 4.640 0.002 0.000 0.231 80 D C -0.601 175.730 176.300 0.051 0.000 1.073 80 D CA -0.249 53.781 54.000 0.051 0.000 0.850 80 D CB 0.964 41.819 40.800 0.092 0.000 1.062 80 D HN 0.379 nan 8.370 nan 0.000 0.524 81 L N 3.180 124.377 121.223 -0.044 0.000 2.265 81 L HA 0.494 4.835 4.340 0.002 0.000 0.288 81 L C 1.347 178.203 176.870 -0.025 0.000 1.058 81 L CA -0.607 54.199 54.840 -0.056 0.000 0.809 81 L CB 1.462 43.386 42.059 -0.225 0.000 1.179 81 L HN 0.710 nan 8.230 nan 0.000 0.429 82 G N 2.122 110.938 108.800 0.026 0.000 2.326 82 G HA2 -0.275 3.686 3.960 0.002 0.000 0.286 82 G HA3 -0.275 3.686 3.960 0.002 0.000 0.286 82 G C 0.844 175.735 174.900 -0.015 0.000 1.096 82 G CA 0.149 45.249 45.100 -0.001 0.000 1.003 82 G HN 0.993 nan 8.290 nan 0.000 0.503 83 C N -0.883 118.443 119.300 0.044 0.000 2.432 83 C HA 0.452 4.913 4.460 0.002 0.000 0.282 83 C C 2.694 177.705 174.990 0.035 0.000 1.388 83 C CA 0.828 59.882 59.018 0.059 0.000 1.777 83 C CB -1.255 26.587 27.740 0.170 0.000 1.882 83 C HN 2.529 nan 8.230 nan 0.000 0.520 84 G N 1.339 110.152 108.800 0.021 0.000 2.583 84 G HA2 -0.348 3.613 3.960 0.002 0.000 0.292 84 G HA3 -0.348 3.613 3.960 0.002 0.000 0.292 84 G C 0.942 175.840 174.900 -0.003 0.000 1.203 84 G CA 0.690 45.796 45.100 0.009 0.000 0.987 84 G HN 0.557 nan 8.290 nan 0.000 0.554 85 R N 1.561 122.070 120.500 0.014 0.000 2.152 85 R HA 0.223 4.564 4.340 0.002 0.000 0.232 85 R C 2.140 178.477 176.300 0.061 0.000 1.117 85 R CA 1.616 57.724 56.100 0.014 0.000 0.981 85 R CB -0.311 30.028 30.300 0.065 0.000 0.870 85 R HN 2.044 nan 8.270 nan 0.000 0.451 86 G N -0.012 108.883 108.800 0.158 0.000 2.159 86 G HA2 -0.262 3.699 3.960 0.002 0.000 0.170 86 G HA3 -0.262 3.699 3.960 0.002 0.000 0.170 86 G C 0.886 176.017 174.900 0.385 0.000 1.007 86 G CA 0.398 45.674 45.100 0.292 0.000 0.672 86 G HN 0.375 nan 8.290 nan 0.000 0.507 87 S N -1.039 114.899 115.700 0.397 0.000 2.383 87 S HA -0.154 4.317 4.470 0.002 0.000 0.229 87 S C 1.823 176.786 174.600 0.606 0.000 1.030 87 S CA 1.945 60.450 58.200 0.508 0.000 1.002 87 S CB -0.369 63.074 63.200 0.404 0.000 0.829 87 S HN 0.525 nan 8.310 nan 0.000 0.467 88 W N 1.985 123.406 121.300 0.202 0.000 2.453 88 W HA 0.324 4.985 4.660 0.002 0.000 0.289 88 W C 2.974 179.594 176.519 0.169 0.000 1.215 88 W CA -0.015 57.433 57.345 0.172 0.000 1.297 88 W CB -1.231 28.292 29.460 0.104 0.000 1.113 88 W HN 0.310 nan 8.180 nan 0.000 0.551 89 S N -0.572 115.311 115.700 0.304 0.000 2.356 89 S HA -0.209 4.262 4.470 0.002 0.000 0.223 89 S C 1.626 176.229 174.600 0.005 0.000 1.032 89 S CA 1.434 59.658 58.200 0.041 0.000 1.005 89 S CB -0.745 62.352 63.200 -0.171 0.000 0.867 89 S HN 0.198 nan 8.310 nan 0.000 0.449 90 Y N 0.076 120.509 120.300 0.221 0.000 2.181 90 Y HA -0.153 4.398 4.550 0.002 0.000 0.288 90 Y C 2.254 178.315 175.900 0.268 0.000 1.146 90 Y CA 1.026 59.199 58.100 0.122 0.000 1.164 90 Y CB -0.887 37.551 38.460 -0.036 0.000 0.982 90 Y HN 0.336 nan 8.280 nan 0.000 0.515 91 Y N 0.195 120.768 120.300 0.454 0.000 2.114 91 Y HA -0.238 4.314 4.550 0.002 0.000 0.284 91 Y C 2.492 178.505 175.900 0.189 0.000 1.143 91 Y CA 1.434 59.743 58.100 0.348 0.000 1.135 91 Y CB -0.761 37.716 38.460 0.028 0.000 0.980 91 Y HN 0.037 nan 8.280 nan 0.000 0.499 92 A N 0.669 123.555 122.820 0.109 0.000 1.883 92 A HA -0.188 4.133 4.320 0.002 0.000 0.217 92 A C 2.401 179.946 177.584 -0.066 0.000 1.186 92 A CA 2.143 54.166 52.037 -0.024 0.000 0.624 92 A CB -1.625 17.396 19.000 0.036 0.000 0.822 92 A HN 0.644 nan 8.150 nan 0.000 0.444 93 A N 0.114 122.917 122.820 -0.027 0.000 2.076 93 A HA -0.077 4.244 4.320 0.002 0.000 0.220 93 A C 2.349 179.891 177.584 -0.069 0.000 1.160 93 A CA 2.197 54.193 52.037 -0.070 0.000 0.653 93 A CB -0.790 18.166 19.000 -0.074 0.000 0.801 93 A HN 1.089 nan 8.150 nan 0.000 0.455 94 S N -1.393 114.333 115.700 0.043 0.000 2.558 94 S HA 0.087 4.558 4.470 0.002 0.000 0.217 94 S C 0.670 175.347 174.600 0.128 0.000 0.975 94 S CA -0.181 58.135 58.200 0.194 0.000 0.912 94 S CB -0.019 63.490 63.200 0.515 0.000 0.776 94 S HN 0.461 nan 8.310 nan 0.000 0.526 95 Q N 1.744 121.512 119.800 -0.053 0.000 2.235 95 Q HA 0.371 4.712 4.340 0.002 0.000 0.250 95 Q C -1.796 174.194 176.000 -0.017 0.000 0.909 95 Q CA -2.480 53.276 55.803 -0.078 0.000 0.910 95 Q CB 1.210 29.830 28.738 -0.197 0.000 1.223 95 Q HN 0.128 nan 8.270 nan 0.000 0.432 96 P HA -0.157 nan 4.420 nan 0.000 0.216 96 P C 0.352 177.651 177.300 -0.002 0.000 1.153 96 P CA 1.423 64.538 63.100 0.025 0.000 0.858 96 P CB 0.467 32.180 31.700 0.022 0.000 0.789 97 N N -0.912 117.778 118.700 -0.016 0.000 2.336 97 N HA 0.046 4.787 4.740 0.002 0.000 0.189 97 N C 0.173 175.667 175.510 -0.026 0.000 1.113 97 N CA 0.106 53.145 53.050 -0.018 0.000 0.858 97 N CB 0.258 38.735 38.487 -0.017 0.000 0.970 97 N HN 0.052 nan 8.380 nan 0.000 0.471 98 V N 2.013 121.904 119.914 -0.038 0.000 2.555 98 V HA 0.133 4.254 4.120 0.002 0.000 0.286 98 V C 1.361 177.420 176.094 -0.058 0.000 1.044 98 V CA -0.032 62.241 62.300 -0.046 0.000 1.026 98 V CB 1.734 33.521 31.823 -0.060 0.000 0.981 98 V HN 0.088 nan 8.190 nan 0.000 0.480 99 R N 2.528 122.997 120.500 -0.051 0.000 2.191 99 R HA 0.242 4.583 4.340 0.002 0.000 0.196 99 R C 0.370 176.622 176.300 -0.081 0.000 0.991 99 R CA 0.379 56.443 56.100 -0.061 0.000 1.075 99 R CB 0.502 30.780 30.300 -0.037 0.000 1.040 99 R HN 0.948 nan 8.270 nan 0.000 0.526 100 E N -0.473 119.686 120.200 -0.069 0.000 2.390 100 E HA 0.441 4.792 4.350 0.002 0.000 0.280 100 E C -1.340 175.211 176.600 -0.081 0.000 0.992 100 E CA -0.854 55.492 56.400 -0.090 0.000 0.790 100 E CB 2.155 31.813 29.700 -0.070 0.000 1.248 100 E HN -0.261 nan 8.360 nan 0.000 0.447 101 V N 1.676 121.511 119.914 -0.131 0.000 2.443 101 V HA 0.363 4.484 4.120 0.002 0.000 0.293 101 V C -0.743 175.239 176.094 -0.188 0.000 1.021 101 V CA -0.857 61.359 62.300 -0.141 0.000 0.848 101 V CB 1.518 33.225 31.823 -0.193 0.000 0.998 101 V HN 0.578 nan 8.190 nan 0.000 0.424 102 K N 3.782 124.132 120.400 -0.084 0.000 2.334 102 K HA 0.775 5.096 4.320 0.002 0.000 0.265 102 K C -0.257 176.227 176.600 -0.194 0.000 1.039 102 K CA -0.159 56.056 56.287 -0.119 0.000 0.920 102 K CB 1.873 34.504 32.500 0.218 0.000 1.160 102 K HN 0.798 nan 8.250 nan 0.000 0.451 103 A N 3.582 126.124 122.820 -0.463 0.000 2.318 103 A HA 0.648 4.969 4.320 0.002 0.000 0.324 103 A C -1.413 175.921 177.584 -0.416 0.000 1.170 103 A CA -0.564 51.305 52.037 -0.280 0.000 0.810 103 A CB 0.392 19.238 19.000 -0.257 0.000 1.198 103 A HN 0.648 nan 8.150 nan 0.000 0.484 104 Y N 0.273 120.622 120.300 0.082 0.000 2.442 104 Y HA 0.719 5.270 4.550 0.002 0.000 0.344 104 Y C 0.505 176.440 175.900 0.058 0.000 0.976 104 Y CA -0.324 57.827 58.100 0.085 0.000 1.040 104 Y CB 2.864 41.371 38.460 0.078 0.000 1.228 104 Y HN 0.722 nan 8.280 nan 0.000 0.451 105 T N 1.912 116.574 114.554 0.180 0.000 2.821 105 T HA 0.271 4.622 4.350 0.002 0.000 0.306 105 T C -0.075 174.648 174.700 0.039 0.000 1.313 105 T CA -0.426 61.726 62.100 0.086 0.000 1.012 105 T CB 1.328 70.231 68.868 0.058 0.000 1.298 105 T HN 0.507 nan 8.240 nan 0.000 0.502 106 L N 2.825 124.022 121.223 -0.043 0.000 1.993 106 L HA 0.343 4.684 4.340 0.002 0.000 0.206 106 L C 2.162 179.002 176.870 -0.049 0.000 1.074 106 L CA 2.882 57.657 54.840 -0.108 0.000 0.746 106 L CB -1.101 40.751 42.059 -0.345 0.000 0.896 106 L HN 1.179 nan 8.230 nan 0.000 0.435 107 G N -1.048 107.741 108.800 -0.019 0.000 2.179 107 G HA2 -0.307 3.654 3.960 0.002 0.000 0.257 107 G HA3 -0.307 3.654 3.960 0.002 0.000 0.257 107 G C 0.476 175.409 174.900 0.054 0.000 1.010 107 G CA 0.804 45.924 45.100 0.034 0.000 0.736 107 G HN 0.707 nan 8.290 nan 0.000 0.513 108 T N -2.674 111.932 114.554 0.086 0.000 2.892 108 T HA 0.695 5.046 4.350 0.002 0.000 0.280 108 T C 0.865 175.655 174.700 0.151 0.000 1.004 108 T CA 0.326 62.488 62.100 0.103 0.000 0.950 108 T CB 1.350 70.269 68.868 0.086 0.000 1.309 108 T HN 1.143 nan 8.240 nan 0.000 0.592 109 S N -0.294 115.467 115.700 0.102 0.000 2.596 109 S HA 0.390 4.861 4.470 0.002 0.000 0.298 109 S C 1.540 176.159 174.600 0.031 0.000 1.255 109 S CA 0.840 59.074 58.200 0.056 0.000 1.083 109 S CB -1.277 61.943 63.200 0.033 0.000 0.837 109 S HN 1.874 nan 8.310 nan 0.000 0.499 110 G N 4.295 113.073 108.800 -0.037 0.000 2.279 110 G HA2 -0.184 3.777 3.960 0.002 0.000 0.223 110 G HA3 -0.184 3.777 3.960 0.002 0.000 0.223 110 G C -0.085 174.656 174.900 -0.265 0.000 1.015 110 G CA 0.167 45.161 45.100 -0.175 0.000 0.621 110 G HN 0.811 nan 8.290 nan 0.000 0.506 111 H N 1.176 120.245 119.070 -0.002 0.000 2.525 111 H HA 0.627 5.185 4.556 0.002 0.000 0.340 111 H C -0.066 175.258 175.328 -0.008 0.000 1.168 111 H CA -0.664 55.383 56.048 -0.003 0.000 1.247 111 H CB 0.871 30.633 29.762 0.000 0.000 1.568 111 H HN 0.116 nan 8.280 nan 0.000 0.536 112 E N 1.848 122.120 120.200 0.120 0.000 2.360 112 E HA 0.082 4.433 4.350 0.002 0.000 0.269 112 E C -0.373 176.247 176.600 0.033 0.000 1.022 112 E CA 0.005 56.436 56.400 0.051 0.000 0.887 112 E CB 0.793 30.514 29.700 0.034 0.000 0.990 112 E HN 0.469 nan 8.360 nan 0.000 0.426 113 K N 3.059 123.456 120.400 -0.005 0.000 2.118 113 K HA 0.419 4.740 4.320 0.002 0.000 0.254 113 K C -2.439 174.090 176.600 -0.119 0.000 0.961 113 K CA -2.049 54.210 56.287 -0.047 0.000 0.876 113 K CB 0.632 33.106 32.500 -0.044 0.000 1.077 113 K HN 0.117 nan 8.250 nan 0.000 0.440 114 P HA -0.042 nan 4.420 nan 0.000 0.262 114 P C -0.797 176.301 177.300 -0.336 0.000 1.182 114 P CA 0.077 62.864 63.100 -0.521 0.000 0.761 114 P CB 0.400 31.452 31.700 -1.079 0.000 0.795 115 R N 4.302 124.680 120.500 -0.204 0.000 2.198 115 R HA 0.306 4.648 4.340 0.002 0.000 0.339 115 R C -1.108 175.188 176.300 -0.007 0.000 1.020 115 R CA -0.521 55.535 56.100 -0.073 0.000 0.864 115 R CB -0.424 29.872 30.300 -0.008 0.000 1.105 115 R HN 0.220 nan 8.270 nan 0.000 0.463 116 L N 6.437 127.635 121.223 -0.042 0.000 2.295 116 L HA 0.318 4.660 4.340 0.002 0.000 0.288 116 L C -0.081 176.743 176.870 -0.077 0.000 1.079 116 L CA -0.115 54.737 54.840 0.020 0.000 0.830 116 L CB 0.529 42.581 42.059 -0.012 0.000 1.200 116 L HN 0.585 nan 8.230 nan 0.000 0.438 117 V N 0.851 120.690 119.914 -0.126 0.000 3.156 117 V HA 0.677 4.798 4.120 0.002 0.000 0.310 117 V C -0.127 175.676 176.094 -0.484 0.000 1.234 117 V CA -0.811 61.283 62.300 -0.345 0.000 1.065 117 V CB 2.400 33.979 31.823 -0.407 0.000 1.088 117 V HN 0.621 nan 8.190 nan 0.000 0.451 118 E N 1.217 121.079 120.200 -0.563 0.000 3.646 118 E HA 0.254 4.605 4.350 0.002 0.000 0.211 118 E C -0.187 176.277 176.600 -0.228 0.000 1.034 118 E CA -0.214 55.691 56.400 -0.826 0.000 1.341 118 E CB 0.864 29.908 29.700 -1.093 0.000 1.202 118 E HN 0.971 nan 8.360 nan 0.000 0.447 119 T N -1.433 113.004 114.554 -0.194 0.000 2.856 119 T HA 0.089 4.440 4.350 0.002 0.000 0.306 119 T C 0.295 175.139 174.700 0.240 0.000 1.062 119 T CA -0.658 61.390 62.100 -0.086 0.000 1.083 119 T CB 0.646 69.106 68.868 -0.680 0.000 0.984 119 T HN 0.090 nan 8.240 nan 0.000 0.542 120 F N 2.058 122.106 119.950 0.163 0.000 2.580 120 F HA 0.335 4.863 4.527 0.002 0.000 0.398 120 F C 1.532 177.441 175.800 0.181 0.000 1.023 120 F CA 0.794 58.919 58.000 0.209 0.000 1.188 120 F CB -0.858 38.269 39.000 0.212 0.000 1.005 120 F HN 1.122 nan 8.300 nan 0.000 0.546 121 G N 6.415 114.930 108.800 -0.476 0.000 2.143 121 G HA2 -0.340 3.621 3.960 0.002 0.000 0.249 121 G HA3 -0.340 3.621 3.960 0.002 0.000 0.249 121 G C 1.017 175.788 174.900 -0.215 0.000 0.981 121 G CA 0.316 45.128 45.100 -0.480 0.000 0.665 121 G HN 1.054 nan 8.290 nan 0.000 0.528 122 W N 1.791 123.057 121.300 -0.057 0.000 2.350 122 W HA -0.179 4.482 4.660 0.002 0.000 0.289 122 W C 1.474 177.980 176.519 -0.022 0.000 1.215 122 W CA 1.338 58.723 57.345 0.068 0.000 1.236 122 W CB -1.052 28.517 29.460 0.181 0.000 1.130 122 W HN 0.526 nan 8.180 nan 0.000 0.541 123 N N 1.938 120.048 118.700 -0.984 0.000 2.515 123 N HA -0.128 4.613 4.740 0.002 0.000 0.185 123 N C 1.533 176.756 175.510 -0.479 0.000 1.109 123 N CA 0.888 53.341 53.050 -0.994 0.000 0.903 123 N CB -1.021 36.695 38.487 -1.285 0.000 0.969 123 N HN 0.332 nan 8.380 nan 0.000 0.450 124 L N 0.301 121.297 121.223 -0.378 0.000 2.554 124 L HA 0.263 4.604 4.340 0.002 0.000 0.226 124 L C 0.620 177.334 176.870 -0.261 0.000 1.137 124 L CA 0.207 54.882 54.840 -0.276 0.000 0.863 124 L CB -0.150 41.760 42.059 -0.247 0.000 0.985 124 L HN 0.020 nan 8.230 nan 0.000 0.451 125 I N -0.151 120.238 120.570 -0.302 0.000 2.365 125 I HA 0.138 4.309 4.170 0.002 0.000 0.291 125 I C -0.022 175.842 176.117 -0.421 0.000 1.004 125 I CA 0.048 61.075 61.300 -0.454 0.000 1.311 125 I CB 1.473 39.010 38.000 -0.771 0.000 1.401 125 I HN -0.145 nan 8.210 nan 0.000 0.491 126 T N 6.382 120.685 114.554 -0.418 0.000 2.756 126 T HA 0.457 4.808 4.350 0.002 0.000 0.290 126 T C -0.460 173.996 174.700 -0.407 0.000 0.985 126 T CA -0.295 61.620 62.100 -0.310 0.000 0.955 126 T CB 0.216 68.959 68.868 -0.209 0.000 0.930 126 T HN 0.084 nan 8.240 nan 0.000 0.451 127 F N 2.878 122.737 119.950 -0.151 0.000 2.408 127 F HA 0.502 5.030 4.527 0.002 0.000 0.344 127 F C 0.695 176.399 175.800 -0.161 0.000 1.112 127 F CA -0.852 57.048 58.000 -0.167 0.000 1.096 127 F CB 1.213 40.160 39.000 -0.089 0.000 1.129 127 F HN 0.264 nan 8.300 nan 0.000 0.486 128 K N 2.489 122.879 120.400 -0.017 0.000 2.502 128 K HA 0.539 4.860 4.320 0.002 0.000 0.254 128 K C -0.820 175.831 176.600 0.084 0.000 0.947 128 K CA -0.316 55.978 56.287 0.011 0.000 0.834 128 K CB 1.168 33.651 32.500 -0.028 0.000 1.112 128 K HN 0.686 nan 8.250 nan 0.000 0.427 129 S N 2.259 118.006 115.700 0.079 0.000 2.730 129 S HA 0.311 4.782 4.470 0.002 0.000 0.284 129 S C -0.529 174.113 174.600 0.070 0.000 1.153 129 S CA -0.753 57.486 58.200 0.065 0.000 0.995 129 S CB 0.970 64.190 63.200 0.033 0.000 1.058 129 S HN 0.702 nan 8.310 nan 0.000 0.552 130 K N -0.787 119.640 120.400 0.046 0.000 3.160 130 K HA -0.131 4.190 4.320 0.002 0.000 0.280 130 K C -1.172 175.459 176.600 0.052 0.000 1.154 130 K CA 0.171 56.481 56.287 0.037 0.000 0.822 130 K CB -1.859 30.663 32.500 0.037 0.000 1.239 130 K HN 0.293 nan 8.250 nan 0.000 0.489 131 V N 1.226 121.183 119.914 0.072 0.000 2.417 131 V HA 0.163 4.284 4.120 0.002 0.000 0.291 131 V C 0.052 176.173 176.094 0.045 0.000 1.024 131 V CA -0.771 61.585 62.300 0.093 0.000 0.861 131 V CB 1.773 33.720 31.823 0.206 0.000 0.985 131 V HN 0.093 nan 8.190 nan 0.000 0.436 132 D N 3.730 124.143 120.400 0.021 0.000 2.411 132 D HA 0.160 4.801 4.640 0.002 0.000 0.225 132 D C 1.034 177.340 176.300 0.010 0.000 1.156 132 D CA -0.272 53.726 54.000 -0.002 0.000 0.874 132 D CB 1.783 42.577 40.800 -0.010 0.000 1.034 132 D HN 0.397 nan 8.370 nan 0.000 0.502 133 V N 2.097 122.019 119.914 0.012 0.000 2.913 133 V HA -0.125 3.996 4.120 0.002 0.000 0.260 133 V C 1.941 178.054 176.094 0.032 0.000 1.098 133 V CA 1.843 64.154 62.300 0.018 0.000 1.121 133 V CB -1.377 30.449 31.823 0.006 0.000 0.714 133 V HN 0.631 nan 8.190 nan 0.000 0.487 134 T N -2.496 112.067 114.554 0.016 0.000 3.072 134 T HA 0.001 4.352 4.350 0.002 0.000 0.266 134 T C 1.445 176.155 174.700 0.017 0.000 1.127 134 T CA 1.209 63.321 62.100 0.019 0.000 1.107 134 T CB -0.275 68.597 68.868 0.007 0.000 0.910 134 T HN 0.478 nan 8.240 nan 0.000 0.513 135 K N -0.095 120.312 120.400 0.012 0.000 2.374 135 K HA 0.474 4.795 4.320 0.002 0.000 0.202 135 K C 0.174 176.773 176.600 -0.002 0.000 1.040 135 K CA -0.126 56.163 56.287 0.004 0.000 1.085 135 K CB 0.542 33.044 32.500 0.003 0.000 0.873 135 K HN 0.447 nan 8.250 nan 0.000 0.539 136 M N 1.401 121.004 119.600 0.006 0.000 2.188 136 M HA 0.170 4.652 4.480 0.002 0.000 0.357 136 M C -0.624 175.639 176.300 -0.062 0.000 1.204 136 M CA -0.391 54.903 55.300 -0.011 0.000 1.095 136 M CB 0.809 33.404 32.600 -0.009 0.000 1.604 136 M HN -0.085 nan 8.290 nan 0.000 0.464 137 E N 5.713 125.842 120.200 -0.119 0.000 2.366 137 E HA 0.342 4.693 4.350 0.002 0.000 0.266 137 E C -2.299 173.946 176.600 -0.592 0.000 1.051 137 E CA -1.560 54.682 56.400 -0.263 0.000 0.884 137 E CB 0.174 29.771 29.700 -0.170 0.000 1.006 137 E HN 0.487 nan 8.360 nan 0.000 0.417 138 P HA 0.139 nan 4.420 nan 0.000 0.272 138 P C -0.565 175.789 177.300 -1.577 0.000 1.240 138 P CA 0.045 61.820 63.100 -2.209 0.000 0.791 138 P CB 0.326 30.774 31.700 -2.088 0.000 0.978 139 F N -2.833 116.205 119.950 -1.520 0.000 2.869 139 F HA 0.582 5.110 4.527 0.002 0.000 0.325 139 F C -0.272 175.176 175.800 -0.586 0.000 1.184 139 F CA -1.901 55.549 58.000 -0.918 0.000 0.951 139 F CB -0.095 38.720 39.000 -0.309 0.000 1.421 139 F HN 0.140 nan 8.300 nan 0.000 0.501 140 Q N 1.700 121.661 119.800 0.267 0.000 2.274 140 Q HA 0.545 4.887 4.340 0.002 0.000 0.280 140 Q C -1.153 175.070 176.000 0.371 0.000 1.047 140 Q CA 0.471 56.488 55.803 0.357 0.000 0.907 140 Q CB 0.408 29.342 28.738 0.327 0.000 1.171 140 Q HN 1.079 nan 8.270 nan 0.000 0.381 141 A N 4.164 127.156 122.820 0.286 0.000 2.549 141 A HA 0.423 4.745 4.320 0.002 0.000 0.297 141 A C -0.582 177.105 177.584 0.171 0.000 1.061 141 A CA -0.646 51.532 52.037 0.235 0.000 0.690 141 A CB 1.380 20.503 19.000 0.204 0.000 1.287 141 A HN 0.839 nan 8.150 nan 0.000 0.402 142 D N 0.528 121.001 120.400 0.122 0.000 2.346 142 D HA 0.103 4.744 4.640 0.002 0.000 0.206 142 D C -0.180 176.162 176.300 0.069 0.000 1.001 142 D CA 1.352 55.406 54.000 0.090 0.000 0.871 142 D CB 0.626 41.464 40.800 0.064 0.000 0.943 142 D HN 0.504 nan 8.370 nan 0.000 0.518 143 T N 0.557 115.146 114.554 0.059 0.000 2.971 143 T HA 0.361 4.712 4.350 0.002 0.000 0.304 143 T C -0.493 174.217 174.700 0.017 0.000 1.038 143 T CA -0.543 61.578 62.100 0.036 0.000 1.007 143 T CB 3.007 71.882 68.868 0.012 0.000 1.055 143 T HN -0.333 nan 8.240 nan 0.000 0.451 144 V N 4.781 124.712 119.914 0.029 0.000 2.350 144 V HA 0.495 4.616 4.120 0.002 0.000 0.285 144 V C -0.376 175.732 176.094 0.023 0.000 1.014 144 V CA -0.706 61.552 62.300 -0.069 0.000 0.831 144 V CB 0.992 32.762 31.823 -0.089 0.000 1.000 144 V HN 0.710 nan 8.190 nan 0.000 0.433 145 L N 4.218 125.455 121.223 0.023 0.000 2.334 145 L HA 0.750 5.091 4.340 0.002 0.000 0.276 145 L C -0.453 176.518 176.870 0.169 0.000 1.014 145 L CA -0.430 54.544 54.840 0.224 0.000 0.815 145 L CB 1.956 44.225 42.059 0.350 0.000 1.268 145 L HN 0.697 nan 8.230 nan 0.000 0.428 146 C N 1.751 121.221 119.300 0.282 0.000 2.833 146 C HA 0.271 4.732 4.460 0.002 0.000 0.383 146 C C -0.535 174.428 174.990 -0.045 0.000 1.058 146 C CA -0.601 58.448 59.018 0.052 0.000 1.259 146 C CB 0.805 28.546 27.740 0.002 0.000 1.726 146 C HN 0.902 nan 8.230 nan 0.000 0.484 147 D N 4.504 124.667 120.400 -0.394 0.000 3.035 147 D HA 0.390 5.031 4.640 0.002 0.000 0.290 147 D C 0.187 176.326 176.300 -0.268 0.000 1.360 147 D CA -0.002 53.675 54.000 -0.538 0.000 0.862 147 D CB -0.070 39.896 40.800 -1.391 0.000 1.078 147 D HN 0.657 nan 8.370 nan 0.000 0.487 148 I N 0.350 120.834 120.570 -0.144 0.000 2.472 148 I HA 0.547 4.719 4.170 0.002 0.000 0.290 148 I C 0.767 176.849 176.117 -0.058 0.000 1.016 148 I CA -0.020 61.229 61.300 -0.084 0.000 1.348 148 I CB 1.598 39.566 38.000 -0.053 0.000 1.417 148 I HN 0.233 nan 8.210 nan 0.000 0.521 149 G N 4.810 113.592 108.800 -0.031 0.000 1.980 149 G HA2 0.068 4.029 3.960 0.002 0.000 0.198 149 G HA3 0.068 4.029 3.960 0.002 0.000 0.198 149 G C -1.329 173.578 174.900 0.011 0.000 1.587 149 G CA -0.858 44.234 45.100 -0.013 0.000 0.975 149 G HN 0.629 nan 8.290 nan 0.000 0.682 150 E N 1.941 122.157 120.200 0.026 0.000 2.174 150 E HA 0.636 4.987 4.350 0.002 0.000 0.282 150 E C 0.730 177.359 176.600 0.047 0.000 0.992 150 E CA -0.516 55.906 56.400 0.037 0.000 0.803 150 E CB 0.859 30.580 29.700 0.035 0.000 1.090 150 E HN 0.366 nan 8.360 nan 0.000 0.396 151 S N 3.942 119.682 115.700 0.068 0.000 2.563 151 S HA 0.060 4.531 4.470 0.002 0.000 0.284 151 S C -0.168 174.473 174.600 0.067 0.000 1.331 151 S CA -0.183 58.073 58.200 0.095 0.000 1.047 151 S CB 0.266 63.551 63.200 0.141 0.000 0.859 151 S HN 0.564 nan 8.310 nan 0.000 0.514 152 N N 1.453 120.196 118.700 0.071 0.000 2.287 152 N HA 0.289 5.031 4.740 0.002 0.000 0.289 152 N C -2.555 172.980 175.510 0.042 0.000 1.066 152 N CA -1.899 51.175 53.050 0.040 0.000 0.841 152 N CB 2.085 40.590 38.487 0.029 0.000 1.599 152 N HN 0.088 nan 8.380 nan 0.000 0.476 153 P HA -0.027 nan 4.420 nan 0.000 0.221 153 P C -0.149 177.157 177.300 0.009 0.000 1.145 153 P CA 1.295 64.392 63.100 -0.005 0.000 0.795 153 P CB 0.156 31.835 31.700 -0.034 0.000 0.775 154 T N -0.203 114.362 114.554 0.018 0.000 2.753 154 T HA 0.422 4.773 4.350 0.002 0.000 0.297 154 T C 1.320 176.046 174.700 0.042 0.000 0.981 154 T CA -0.104 62.010 62.100 0.023 0.000 0.956 154 T CB 1.315 70.189 68.868 0.010 0.000 0.936 154 T HN -0.079 nan 8.240 nan 0.000 0.463 155 A N 3.398 126.261 122.820 0.071 0.000 1.978 155 A HA 0.034 4.356 4.320 0.002 0.000 0.220 155 A C 2.451 180.046 177.584 0.019 0.000 1.170 155 A CA 1.713 53.804 52.037 0.091 0.000 0.636 155 A CB -0.714 18.403 19.000 0.195 0.000 0.810 155 A HN 0.871 nan 8.150 nan 0.000 0.448 156 A N -0.642 122.188 122.820 0.016 0.000 1.969 156 A HA 0.068 4.389 4.320 0.002 0.000 0.218 156 A C 2.186 179.762 177.584 -0.012 0.000 1.169 156 A CA 1.569 53.603 52.037 -0.005 0.000 0.635 156 A CB -0.734 18.267 19.000 0.002 0.000 0.810 156 A HN 0.352 nan 8.150 nan 0.000 0.445 157 V N 0.257 120.170 119.914 -0.002 0.000 2.295 157 V HA -0.278 3.843 4.120 0.002 0.000 0.246 157 V C 2.396 178.485 176.094 -0.009 0.000 1.049 157 V CA 2.302 64.601 62.300 -0.002 0.000 1.024 157 V CB -0.862 30.965 31.823 0.005 0.000 0.648 157 V HN 0.643 nan 8.190 nan 0.000 0.447 158 E N 0.322 120.518 120.200 -0.007 0.000 2.110 158 E HA -0.200 4.151 4.350 0.002 0.000 0.193 158 E C 2.319 178.882 176.600 -0.061 0.000 0.988 158 E CA 1.297 57.686 56.400 -0.020 0.000 0.804 158 E CB -0.335 29.364 29.700 -0.001 0.000 0.745 158 E HN 0.608 nan 8.360 nan 0.000 0.458 159 A N 1.135 123.905 122.820 -0.084 0.000 1.902 159 A HA -0.209 4.112 4.320 0.002 0.000 0.217 159 A C 2.281 179.822 177.584 -0.072 0.000 1.181 159 A CA 1.795 53.766 52.037 -0.111 0.000 0.623 159 A CB -0.646 18.284 19.000 -0.117 0.000 0.818 159 A HN 0.250 nan 8.150 nan 0.000 0.443 160 S N -0.429 115.242 115.700 -0.047 0.000 2.368 160 S HA -0.209 4.262 4.470 0.002 0.000 0.225 160 S C 2.173 176.756 174.600 -0.028 0.000 1.030 160 S CA 1.596 59.776 58.200 -0.032 0.000 0.999 160 S CB -0.346 62.841 63.200 -0.020 0.000 0.844 160 S HN 0.611 nan 8.310 nan 0.000 0.459 161 R N -0.093 120.392 120.500 -0.026 0.000 2.092 161 R HA -0.000 4.341 4.340 0.002 0.000 0.231 161 R C 2.534 178.816 176.300 -0.030 0.000 1.119 161 R CA 1.784 57.872 56.100 -0.019 0.000 0.970 161 R CB -0.791 29.503 30.300 -0.010 0.000 0.864 161 R HN 0.414 nan 8.270 nan 0.000 0.440 162 T N 1.591 116.117 114.554 -0.047 0.000 2.708 162 T HA -0.079 4.273 4.350 0.002 0.000 0.266 162 T C 1.865 176.533 174.700 -0.054 0.000 1.037 162 T CA 1.004 63.069 62.100 -0.060 0.000 1.146 162 T CB -0.150 68.663 68.868 -0.092 0.000 0.865 162 T HN 0.109 nan 8.240 nan 0.000 0.435 163 L N 0.717 121.907 121.223 -0.055 0.000 2.042 163 L HA -0.161 4.180 4.340 0.002 0.000 0.210 163 L C 2.934 179.788 176.870 -0.028 0.000 1.076 163 L CA 1.288 56.101 54.840 -0.046 0.000 0.749 163 L CB -1.140 40.893 42.059 -0.044 0.000 0.893 163 L HN 0.296 nan 8.230 nan 0.000 0.432 164 T N -0.541 114.000 114.554 -0.021 0.000 2.684 164 T HA -0.185 4.166 4.350 0.002 0.000 0.267 164 T C 1.996 176.694 174.700 -0.003 0.000 1.036 164 T CA 1.548 63.642 62.100 -0.009 0.000 1.148 164 T CB -0.271 68.593 68.868 -0.007 0.000 0.863 164 T HN 0.058 nan 8.240 nan 0.000 0.436 165 V N 1.542 121.451 119.914 -0.009 0.000 2.287 165 V HA -0.155 3.966 4.120 0.002 0.000 0.248 165 V C 2.510 178.606 176.094 0.004 0.000 1.053 165 V CA 1.626 63.923 62.300 -0.004 0.000 1.027 165 V CB -0.688 31.127 31.823 -0.014 0.000 0.646 165 V HN 0.449 nan 8.190 nan 0.000 0.447 166 L N 0.110 121.326 121.223 -0.011 0.000 2.083 166 L HA -0.188 4.154 4.340 0.002 0.000 0.209 166 L C 2.398 179.274 176.870 0.009 0.000 1.083 166 L CA 1.959 56.791 54.840 -0.014 0.000 0.752 166 L CB -0.757 41.267 42.059 -0.057 0.000 0.899 166 L HN 0.449 nan 8.230 nan 0.000 0.433 167 N N -0.006 118.700 118.700 0.010 0.000 2.084 167 N HA -0.155 4.586 4.740 0.002 0.000 0.190 167 N C 1.716 177.253 175.510 0.044 0.000 1.030 167 N CA 1.273 54.337 53.050 0.024 0.000 0.849 167 N CB -0.049 38.445 38.487 0.012 0.000 1.012 167 N HN 0.009 nan 8.380 nan 0.000 0.423 168 V N 1.075 121.021 119.914 0.052 0.000 2.295 168 V HA -0.203 3.918 4.120 0.002 0.000 0.246 168 V C 2.274 178.475 176.094 0.177 0.000 1.049 168 V CA 1.190 63.551 62.300 0.102 0.000 1.024 168 V CB -0.547 31.336 31.823 0.101 0.000 0.648 168 V HN 0.367 nan 8.190 nan 0.000 0.447 169 I N 0.342 120.977 120.570 0.109 0.000 2.264 169 I HA -0.197 3.974 4.170 0.002 0.000 0.248 169 I C 2.578 178.707 176.117 0.020 0.000 1.111 169 I CA 1.643 62.989 61.300 0.077 0.000 1.382 169 I CB -1.291 36.717 38.000 0.014 0.000 1.060 169 I HN 0.317 nan 8.210 nan 0.000 0.418 170 S N 0.662 116.381 115.700 0.032 0.000 2.383 170 S HA -0.175 4.296 4.470 0.002 0.000 0.229 170 S C 2.040 176.658 174.600 0.029 0.000 1.030 170 S CA 1.166 59.400 58.200 0.057 0.000 1.002 170 S CB -0.224 63.099 63.200 0.204 0.000 0.829 170 S HN 0.439 nan 8.310 nan 0.000 0.467 171 R N -0.155 120.371 120.500 0.044 0.000 2.073 171 R HA -0.122 4.219 4.340 0.002 0.000 0.234 171 R C 2.125 178.387 176.300 -0.064 0.000 1.134 171 R CA 1.722 57.814 56.100 -0.012 0.000 0.952 171 R CB -0.422 29.830 30.300 -0.080 0.000 0.850 171 R HN 0.439 nan 8.270 nan 0.000 0.433 172 W N 1.132 122.347 121.300 -0.141 0.000 2.342 172 W HA -0.115 4.546 4.660 0.002 0.000 0.297 172 W C 1.994 178.410 176.519 -0.170 0.000 1.213 172 W CA 0.923 58.159 57.345 -0.182 0.000 1.251 172 W CB -0.253 29.075 29.460 -0.220 0.000 1.136 172 W HN 0.041 nan 8.180 nan 0.000 0.526 173 L N -0.662 120.476 121.223 -0.142 0.000 2.179 173 L HA -0.103 4.238 4.340 0.002 0.000 0.208 173 L C 2.327 178.985 176.870 -0.354 0.000 1.096 173 L CA 1.108 55.656 54.840 -0.486 0.000 0.779 173 L CB -0.793 40.440 42.059 -1.378 0.000 0.922 173 L HN -0.094 nan 8.230 nan 0.000 0.443 174 E N 0.215 120.328 120.200 -0.146 0.000 2.072 174 E HA -0.261 4.090 4.350 0.002 0.000 0.191 174 E C 2.087 178.762 176.600 0.124 0.000 0.985 174 E CA 1.477 57.982 56.400 0.174 0.000 0.801 174 E CB -0.345 29.487 29.700 0.221 0.000 0.750 174 E HN 0.414 nan 8.360 nan 0.000 0.452 175 Y N 0.662 120.936 120.300 -0.043 0.000 2.145 175 Y HA -0.043 4.508 4.550 0.002 0.000 0.286 175 Y C 0.309 176.203 175.900 -0.009 0.000 1.145 175 Y CA 1.382 59.446 58.100 -0.059 0.000 1.148 175 Y CB 0.323 38.679 38.460 -0.174 0.000 0.981 175 Y HN -0.022 nan 8.280 nan 0.000 0.507 176 N N 2.266 121.133 118.700 0.277 0.000 2.955 176 N HA 0.088 4.829 4.740 0.002 0.000 0.242 176 N C -1.292 174.306 175.510 0.146 0.000 1.123 176 N CA -0.099 53.087 53.050 0.227 0.000 0.949 176 N CB 0.713 39.350 38.487 0.251 0.000 1.214 176 N HN 0.469 nan 8.380 nan 0.000 0.504 177 Q N -0.264 119.609 119.800 0.122 0.000 2.269 177 Q HA 0.101 4.442 4.340 0.002 0.000 0.300 177 Q C 1.099 177.175 176.000 0.127 0.000 1.070 177 Q CA 0.670 56.550 55.803 0.128 0.000 0.957 177 Q CB 0.320 29.116 28.738 0.096 0.000 1.131 177 Q HN 0.763 nan 8.270 nan 0.000 0.377 178 G N 1.620 110.513 108.800 0.154 0.000 2.168 178 G HA2 -0.361 3.600 3.960 0.002 0.000 0.263 178 G HA3 -0.361 3.600 3.960 0.002 0.000 0.263 178 G C 0.404 175.373 174.900 0.115 0.000 0.977 178 G CA 0.010 45.189 45.100 0.131 0.000 0.659 178 G HN 0.949 nan 8.290 nan 0.000 0.533 179 C N 0.636 120.022 119.300 0.142 0.000 2.689 179 C HA 0.707 5.168 4.460 0.002 0.000 0.409 179 C C 1.551 176.611 174.990 0.117 0.000 1.293 179 C CA -0.324 58.771 59.018 0.129 0.000 2.136 179 C CB 0.352 28.184 27.740 0.153 0.000 2.719 179 C HN 1.450 nan 8.230 nan 0.000 0.644 180 G N 1.761 110.574 108.800 0.021 0.000 2.503 180 G HA2 0.597 4.558 3.960 0.002 0.000 0.257 180 G HA3 0.597 4.558 3.960 0.002 0.000 0.257 180 G C -0.876 174.012 174.900 -0.019 0.000 1.214 180 G CA -0.305 44.721 45.100 -0.124 0.000 0.839 180 G HN 1.268 nan 8.290 nan 0.000 0.559 181 F N -1.253 118.644 119.950 -0.088 0.000 2.668 181 F HA 0.666 5.194 4.527 0.002 0.000 0.309 181 F C -0.955 174.800 175.800 -0.075 0.000 1.117 181 F CA -2.059 55.892 58.000 -0.082 0.000 0.951 181 F CB 1.208 40.146 39.000 -0.102 0.000 1.323 181 F HN 0.583 nan 8.300 nan 0.000 0.451 182 C N 3.047 122.490 119.300 0.238 0.000 2.727 182 C HA 0.828 5.289 4.460 0.002 0.000 0.369 182 C C -1.755 173.519 174.990 0.474 0.000 1.067 182 C CA -0.366 58.801 59.018 0.247 0.000 1.273 182 C CB 0.370 28.124 27.740 0.023 0.000 1.778 182 C HN 0.859 nan 8.230 nan 0.000 0.467 183 V N 6.495 126.725 119.914 0.526 0.000 2.577 183 V HA 0.447 4.568 4.120 0.002 0.000 0.303 183 V C -0.015 176.300 176.094 0.368 0.000 1.042 183 V CA -0.672 61.889 62.300 0.435 0.000 0.872 183 V CB 1.816 33.844 31.823 0.343 0.000 0.998 183 V HN 0.815 nan 8.190 nan 0.000 0.423 184 K N 3.270 123.797 120.400 0.212 0.000 2.412 184 K HA 0.380 4.702 4.320 0.002 0.000 0.281 184 K C -0.933 175.581 176.600 -0.145 0.000 1.027 184 K CA -0.096 56.053 56.287 -0.231 0.000 0.989 184 K CB 1.050 33.411 32.500 -0.231 0.000 0.935 184 K HN 0.501 nan 8.250 nan 0.000 0.475 185 V N 7.484 127.267 119.914 -0.217 0.000 2.284 185 V HA 0.029 4.150 4.120 0.002 0.000 0.274 185 V C 1.020 177.034 176.094 -0.133 0.000 1.023 185 V CA -0.525 61.705 62.300 -0.117 0.000 0.808 185 V CB 0.799 32.586 31.823 -0.060 0.000 1.035 185 V HN 0.829 nan 8.190 nan 0.000 0.445 186 L N 3.968 125.129 121.223 -0.104 0.000 2.017 186 L HA 0.089 4.430 4.340 0.002 0.000 0.208 186 L C 1.189 178.035 176.870 -0.041 0.000 1.073 186 L CA 1.962 56.767 54.840 -0.059 0.000 0.745 186 L CB -0.071 41.969 42.059 -0.032 0.000 0.894 186 L HN 0.683 nan 8.230 nan 0.000 0.432 187 N N -0.238 118.383 118.700 -0.132 0.000 2.706 187 N HA 0.269 5.010 4.740 0.002 0.000 0.240 187 N C -2.253 173.025 175.510 -0.386 0.000 1.039 187 N CA -2.330 50.526 53.050 -0.323 0.000 0.888 187 N CB 1.085 39.334 38.487 -0.396 0.000 1.128 187 N HN 0.138 nan 8.380 nan 0.000 0.512 188 P HA 0.030 nan 4.420 nan 0.000 0.251 188 P C 0.443 177.631 177.300 -0.186 0.000 1.223 188 P CA 0.376 63.370 63.100 -0.176 0.000 0.796 188 P CB -0.105 31.582 31.700 -0.022 0.000 1.068 189 Y N -1.289 118.869 120.300 -0.238 0.000 2.510 189 Y HA 0.303 4.855 4.550 0.002 0.000 0.273 189 Y C 1.227 177.069 175.900 -0.097 0.000 1.119 189 Y CA -0.646 57.336 58.100 -0.198 0.000 1.286 189 Y CB -1.227 37.040 38.460 -0.321 0.000 1.061 189 Y HN -0.197 nan 8.280 nan 0.000 0.542 190 S N 0.733 116.212 115.700 -0.368 0.000 2.552 190 S HA -0.109 4.362 4.470 0.002 0.000 0.289 190 S C 1.603 176.154 174.600 -0.082 0.000 1.304 190 S CA 0.003 58.094 58.200 -0.182 0.000 1.063 190 S CB 0.743 63.797 63.200 -0.243 0.000 0.848 190 S HN 0.652 nan 8.310 nan 0.000 0.499 191 C N 4.259 123.542 119.300 -0.028 0.000 2.413 191 C HA -0.084 4.377 4.460 0.002 0.000 0.276 191 C C 2.122 177.090 174.990 -0.036 0.000 1.236 191 C CA 1.650 60.658 59.018 -0.016 0.000 1.735 191 C CB -1.601 26.139 27.740 -0.001 0.000 2.031 191 C HN 1.005 nan 8.230 nan 0.000 0.474 192 D N 0.223 120.596 120.400 -0.045 0.000 2.104 192 D HA -0.111 4.530 4.640 0.002 0.000 0.194 192 D C 2.322 178.582 176.300 -0.067 0.000 0.994 192 D CA 1.654 55.624 54.000 -0.049 0.000 0.830 192 D CB -0.580 40.191 40.800 -0.048 0.000 0.959 192 D HN 0.414 nan 8.370 nan 0.000 0.452 193 V N 1.227 121.087 119.914 -0.091 0.000 2.287 193 V HA -0.237 3.884 4.120 0.002 0.000 0.248 193 V C 2.722 178.755 176.094 -0.102 0.000 1.053 193 V CA 1.229 63.463 62.300 -0.109 0.000 1.027 193 V CB -0.548 31.186 31.823 -0.148 0.000 0.646 193 V HN 0.198 nan 8.190 nan 0.000 0.447 194 L N -0.421 120.752 121.223 -0.083 0.000 2.012 194 L HA -0.236 4.105 4.340 0.002 0.000 0.210 194 L C 2.643 179.477 176.870 -0.060 0.000 1.073 194 L CA 1.873 56.677 54.840 -0.061 0.000 0.748 194 L CB -0.617 41.424 42.059 -0.030 0.000 0.891 194 L HN 0.399 nan 8.230 nan 0.000 0.431 195 E N -0.183 119.986 120.200 -0.052 0.000 2.085 195 E HA -0.242 4.110 4.350 0.002 0.000 0.194 195 E C 2.257 178.818 176.600 -0.065 0.000 0.994 195 E CA 1.191 57.562 56.400 -0.048 0.000 0.801 195 E CB -0.164 29.514 29.700 -0.037 0.000 0.743 195 E HN 0.521 nan 8.360 nan 0.000 0.453 196 A N 0.965 123.738 122.820 -0.078 0.000 1.898 196 A HA -0.145 4.176 4.320 0.002 0.000 0.216 196 A C 2.168 179.667 177.584 -0.140 0.000 1.181 196 A CA 0.998 52.980 52.037 -0.091 0.000 0.620 196 A CB -0.558 18.389 19.000 -0.087 0.000 0.819 196 A HN 0.130 nan 8.150 nan 0.000 0.442 197 L N -0.976 120.139 121.223 -0.179 0.000 2.093 197 L HA -0.195 4.146 4.340 0.002 0.000 0.208 197 L C 2.763 179.510 176.870 -0.206 0.000 1.085 197 L CA 0.905 55.570 54.840 -0.291 0.000 0.755 197 L CB -0.453 41.442 42.059 -0.274 0.000 0.904 197 L HN 0.315 nan 8.230 nan 0.000 0.435 198 M N -0.132 119.404 119.600 -0.108 0.000 2.108 198 M HA -0.214 4.267 4.480 0.002 0.000 0.261 198 M C 2.205 178.470 176.300 -0.059 0.000 1.066 198 M CA 1.773 57.040 55.300 -0.055 0.000 1.107 198 M CB -0.988 31.592 32.600 -0.033 0.000 1.356 198 M HN 0.187 nan 8.290 nan 0.000 0.406 199 K N -0.293 120.060 120.400 -0.078 0.000 2.026 199 K HA -0.081 4.240 4.320 0.002 0.000 0.208 199 K C 2.069 178.596 176.600 -0.122 0.000 1.048 199 K CA 1.307 57.540 56.287 -0.089 0.000 0.929 199 K CB -0.251 32.202 32.500 -0.078 0.000 0.713 199 K HN 0.325 nan 8.250 nan 0.000 0.439 200 M N 0.895 120.430 119.600 -0.108 0.000 2.117 200 M HA -0.222 4.259 4.480 0.002 0.000 0.262 200 M C 2.539 178.905 176.300 0.110 0.000 1.065 200 M CA 1.588 56.879 55.300 -0.014 0.000 1.114 200 M CB -0.270 32.283 32.600 -0.078 0.000 1.361 200 M HN 0.216 nan 8.290 nan 0.000 0.408 201 Q N 0.405 120.257 119.800 0.086 0.000 2.084 201 Q HA -0.177 4.164 4.340 0.002 0.000 0.202 201 Q C 2.081 178.161 176.000 0.132 0.000 0.978 201 Q CA 1.795 57.757 55.803 0.266 0.000 0.844 201 Q CB -0.079 28.787 28.738 0.213 0.000 0.898 201 Q HN 0.540 nan 8.270 nan 0.000 0.426 202 A N 0.975 123.803 122.820 0.014 0.000 1.908 202 A HA -0.217 4.105 4.320 0.002 0.000 0.218 202 A C 2.056 179.573 177.584 -0.111 0.000 1.181 202 A CA 1.655 53.672 52.037 -0.034 0.000 0.627 202 A CB -0.455 18.512 19.000 -0.056 0.000 0.818 202 A HN 0.365 nan 8.150 nan 0.000 0.445 203 R N -2.229 118.094 120.500 -0.295 0.000 2.073 203 R HA 0.014 4.355 4.340 0.002 0.000 0.229 203 R C 0.826 176.823 176.300 -0.506 0.000 1.120 203 R CA 1.527 57.255 56.100 -0.621 0.000 0.967 203 R CB -0.163 29.351 30.300 -1.311 0.000 0.862 203 R HN 0.578 nan 8.270 nan 0.000 0.436 204 F N -1.010 119.039 119.950 0.166 0.000 2.746 204 F HA 0.392 4.920 4.527 0.002 0.000 0.320 204 F C 1.151 177.133 175.800 0.304 0.000 1.097 204 F CA 0.161 58.291 58.000 0.218 0.000 1.195 204 F CB 0.524 39.626 39.000 0.170 0.000 1.056 204 F HN 0.159 nan 8.300 nan 0.000 0.562 205 G N 0.559 109.590 108.800 0.385 0.000 2.593 205 G HA2 0.313 4.274 3.960 0.002 0.000 0.237 205 G HA3 0.313 4.274 3.960 0.002 0.000 0.237 205 G C 0.339 175.500 174.900 0.434 0.000 1.312 205 G CA -0.241 45.054 45.100 0.325 0.000 0.896 205 G HN 1.371 nan 8.290 nan 0.000 0.574 206 G N -2.455 106.492 108.800 0.245 0.000 2.660 206 G HA2 0.585 4.546 3.960 0.002 0.000 0.247 206 G HA3 0.585 4.546 3.960 0.002 0.000 0.247 206 G C 0.830 175.871 174.900 0.237 0.000 1.328 206 G CA 0.667 45.837 45.100 0.116 0.000 0.884 206 G HN 2.905 nan 8.290 nan 0.000 0.531 207 G N -2.043 106.879 108.800 0.204 0.000 2.721 207 G HA2 0.778 4.739 3.960 0.002 0.000 0.296 207 G HA3 0.778 4.739 3.960 0.002 0.000 0.296 207 G C -1.849 173.284 174.900 0.388 0.000 1.383 207 G CA 0.009 45.288 45.100 0.299 0.000 0.788 207 G HN 1.716 nan 8.290 nan 0.000 0.500 208 L N 0.649 122.062 121.223 0.317 0.000 2.372 208 L HA 0.768 5.109 4.340 0.002 0.000 0.274 208 L C -0.700 176.310 176.870 0.234 0.000 0.988 208 L CA -0.685 54.345 54.840 0.316 0.000 0.833 208 L CB 1.376 43.590 42.059 0.260 0.000 1.236 208 L HN 0.689 nan 8.230 nan 0.000 0.410 209 I N 1.255 121.979 120.570 0.258 0.000 2.957 209 I HA 0.785 4.957 4.170 0.002 0.000 0.310 209 I C -0.648 175.610 176.117 0.234 0.000 1.063 209 I CA -0.916 60.523 61.300 0.232 0.000 1.033 209 I CB 1.805 39.958 38.000 0.255 0.000 1.230 209 I HN 0.567 nan 8.210 nan 0.000 0.447 210 R N 2.709 123.300 120.500 0.152 0.000 2.393 210 R HA 0.764 5.105 4.340 0.002 0.000 0.310 210 R C -1.719 174.530 176.300 -0.086 0.000 0.968 210 R CA -0.633 55.505 56.100 0.064 0.000 0.867 210 R CB 1.479 31.770 30.300 -0.015 0.000 1.124 210 R HN 0.648 nan 8.270 nan 0.000 0.450 211 V N 7.656 127.471 119.914 -0.164 0.000 2.439 211 V HA 0.338 4.459 4.120 0.002 0.000 0.282 211 V C -1.455 174.298 176.094 -0.568 0.000 1.039 211 V CA -1.539 60.392 62.300 -0.617 0.000 0.913 211 V CB 1.694 33.270 31.823 -0.412 0.000 0.983 211 V HN 0.872 nan 8.190 nan 0.000 0.460 212 P HA -0.031 nan 4.420 nan 0.000 0.234 212 P C 1.119 178.225 177.300 -0.323 0.000 1.167 212 P CA 0.518 63.349 63.100 -0.449 0.000 0.763 212 P CB 0.336 31.801 31.700 -0.392 0.000 0.835 213 L N -0.827 120.174 121.223 -0.369 0.000 2.395 213 L HA 0.049 4.390 4.340 0.002 0.000 0.218 213 L C 1.151 177.951 176.870 -0.118 0.000 1.130 213 L CA 0.862 55.584 54.840 -0.196 0.000 0.826 213 L CB -1.038 40.921 42.059 -0.167 0.000 0.941 213 L HN -0.196 nan 8.230 nan 0.000 0.451 214 S N 0.278 115.907 115.700 -0.118 0.000 2.549 214 S HA 0.241 4.712 4.470 0.002 0.000 0.283 214 S C 0.586 175.135 174.600 -0.084 0.000 1.320 214 S CA -0.450 57.723 58.200 -0.045 0.000 1.058 214 S CB 0.485 63.684 63.200 -0.002 0.000 0.882 214 S HN 0.191 nan 8.310 nan 0.000 0.498 215 R N 1.771 122.232 120.500 -0.065 0.000 2.707 215 R HA 0.185 4.526 4.340 0.002 0.000 0.270 215 R C 0.832 177.040 176.300 -0.152 0.000 1.083 215 R CA -0.595 55.431 56.100 -0.123 0.000 1.182 215 R CB 0.205 30.441 30.300 -0.107 0.000 1.084 215 R HN 0.560 nan 8.270 nan 0.000 0.528 216 N N 0.131 118.651 118.700 -0.301 0.000 2.494 216 N HA -0.086 4.655 4.740 0.002 0.000 0.182 216 N C 0.928 176.439 175.510 0.003 0.000 1.076 216 N CA 0.825 53.670 53.050 -0.341 0.000 0.908 216 N CB 0.129 38.067 38.487 -0.916 0.000 0.967 216 N HN 0.504 nan 8.380 nan 0.000 0.449 217 S N -1.289 114.402 115.700 -0.015 0.000 2.603 217 S HA 0.053 4.524 4.470 0.002 0.000 0.220 217 S C 0.810 175.703 174.600 0.489 0.000 0.967 217 S CA -0.234 58.105 58.200 0.233 0.000 0.920 217 S CB 0.148 63.287 63.200 -0.102 0.000 0.773 217 S HN 0.108 nan 8.310 nan 0.000 0.529 218 T N 0.331 115.115 114.554 0.383 0.000 2.916 218 T HA 0.305 4.656 4.350 0.002 0.000 0.298 218 T C -0.436 174.324 174.700 0.100 0.000 1.031 218 T CA -0.648 61.667 62.100 0.358 0.000 0.993 218 T CB 1.299 70.291 68.868 0.206 0.000 1.045 218 T HN 0.267 nan 8.240 nan 0.000 0.454 219 H N 3.113 122.147 119.070 -0.059 0.000 2.524 219 H HA 0.205 4.762 4.556 0.002 0.000 0.280 219 H C 0.611 175.886 175.328 -0.088 0.000 1.018 219 H CA 0.015 55.886 56.048 -0.295 0.000 1.165 219 H CB 0.318 29.891 29.762 -0.314 0.000 1.411 219 H HN 0.778 nan 8.280 nan 0.000 0.569 220 E N 0.891 121.141 120.200 0.084 0.000 2.502 220 E HA 0.072 4.423 4.350 0.002 0.000 0.261 220 E C -0.508 176.068 176.600 -0.040 0.000 0.974 220 E CA 0.386 56.778 56.400 -0.014 0.000 0.936 220 E CB 0.869 30.535 29.700 -0.056 0.000 0.926 220 E HN 0.230 nan 8.360 nan 0.000 0.459 221 M N 2.058 121.584 119.600 -0.122 0.000 2.667 221 M HA 0.399 4.880 4.480 0.002 0.000 0.286 221 M C -1.478 174.689 176.300 -0.222 0.000 1.270 221 M CA -0.923 54.361 55.300 -0.026 0.000 0.826 221 M CB 2.183 34.840 32.600 0.095 0.000 1.743 221 M HN 0.495 nan 8.290 nan 0.000 0.460 222 Y N 0.369 120.787 120.300 0.197 0.000 2.350 222 Y HA 0.455 5.006 4.550 0.002 0.000 0.338 222 Y C -0.882 175.207 175.900 0.315 0.000 0.961 222 Y CA -0.573 57.679 58.100 0.253 0.000 1.100 222 Y CB 1.340 39.941 38.460 0.235 0.000 1.179 222 Y HN 0.408 nan 8.280 nan 0.000 0.454 223 F N 5.884 126.005 119.950 0.286 0.000 2.413 223 F HA 0.563 5.091 4.527 0.002 0.000 0.359 223 F C -0.491 175.573 175.800 0.440 0.000 1.122 223 F CA -1.238 56.948 58.000 0.310 0.000 1.160 223 F CB 0.096 39.238 39.000 0.236 0.000 1.146 223 F HN 0.204 nan 8.300 nan 0.000 0.514 224 V N 3.037 122.928 119.914 -0.038 0.000 2.823 224 V HA 0.527 4.648 4.120 0.002 0.000 0.312 224 V C 0.345 176.052 176.094 -0.645 0.000 1.072 224 V CA -0.062 62.096 62.300 -0.237 0.000 0.937 224 V CB 1.259 33.039 31.823 -0.073 0.000 1.013 224 V HN 0.739 nan 8.190 nan 0.000 0.430 225 S N 1.967 116.978 115.700 -1.148 0.000 2.470 225 S HA 0.107 4.579 4.470 0.002 0.000 0.225 225 S C 1.662 175.968 174.600 -0.490 0.000 1.006 225 S CA 0.791 58.252 58.200 -1.232 0.000 0.934 225 S CB -0.106 62.194 63.200 -1.501 0.000 0.778 225 S HN 1.502 nan 8.310 nan 0.000 0.517 226 G N 1.706 110.294 108.800 -0.353 0.000 2.572 226 G HA2 0.333 4.294 3.960 0.002 0.000 0.216 226 G HA3 0.333 4.294 3.960 0.002 0.000 0.216 226 G C 0.488 175.314 174.900 -0.122 0.000 1.133 226 G CA 0.549 45.528 45.100 -0.202 0.000 0.791 226 G HN 0.735 nan 8.290 nan 0.000 0.538 227 I N -3.940 116.573 120.570 -0.096 0.000 2.969 227 I HA 0.656 4.827 4.170 0.002 0.000 0.307 227 I C -1.294 174.829 176.117 0.010 0.000 1.149 227 I CA -1.497 59.784 61.300 -0.032 0.000 1.008 227 I CB 2.325 40.320 38.000 -0.010 0.000 1.232 227 I HN -0.308 nan 8.210 nan 0.000 0.435 228 K N 3.469 123.890 120.400 0.036 0.000 2.274 228 K HA 0.534 4.855 4.320 0.002 0.000 0.262 228 K C -1.142 175.505 176.600 0.077 0.000 0.961 228 K CA -0.739 55.593 56.287 0.076 0.000 0.833 228 K CB 1.314 33.855 32.500 0.070 0.000 1.102 228 K HN 0.834 nan 8.250 nan 0.000 0.436 229 N N 0.928 119.691 118.700 0.105 0.000 2.902 229 N HA 0.085 4.826 4.740 0.002 0.000 0.268 229 N C -1.311 174.260 175.510 0.101 0.000 1.450 229 N CA -0.965 52.142 53.050 0.094 0.000 0.819 229 N CB 0.723 39.267 38.487 0.095 0.000 1.540 229 N HN 0.372 nan 8.380 nan 0.000 0.545 230 N N 0.575 119.326 118.700 0.085 0.000 2.415 230 N HA 0.209 4.950 4.740 0.002 0.000 0.246 230 N C 0.733 176.295 175.510 0.086 0.000 1.078 230 N CA -0.212 52.884 53.050 0.077 0.000 0.942 230 N CB 0.312 38.835 38.487 0.060 0.000 1.140 230 N HN 0.574 nan 8.380 nan 0.000 0.501 231 I N 3.044 123.669 120.570 0.092 0.000 2.142 231 I HA -0.306 3.865 4.170 0.002 0.000 0.240 231 I C 2.301 178.463 176.117 0.075 0.000 1.078 231 I CA 1.033 62.390 61.300 0.095 0.000 1.343 231 I CB -0.053 37.995 38.000 0.081 0.000 1.046 231 I HN 0.577 nan 8.210 nan 0.000 0.405 232 M N 0.363 119.998 119.600 0.058 0.000 2.080 232 M HA -0.137 4.344 4.480 0.002 0.000 0.260 232 M C 2.465 178.801 176.300 0.060 0.000 1.068 232 M CA 2.071 57.403 55.300 0.053 0.000 1.109 232 M CB -1.730 30.895 32.600 0.041 0.000 1.342 232 M HN 0.356 nan 8.290 nan 0.000 0.405 233 G N 0.755 109.590 108.800 0.057 0.000 2.418 233 G HA2 -0.213 3.748 3.960 0.002 0.000 0.217 233 G HA3 -0.213 3.748 3.960 0.002 0.000 0.217 233 G C 1.499 176.436 174.900 0.061 0.000 1.158 233 G CA 0.687 45.820 45.100 0.055 0.000 0.771 233 G HN 0.456 nan 8.290 nan 0.000 0.545 234 N N 0.283 119.027 118.700 0.073 0.000 2.188 234 N HA -0.099 4.642 4.740 0.002 0.000 0.184 234 N C 2.366 177.930 175.510 0.089 0.000 1.018 234 N CA 1.223 54.321 53.050 0.080 0.000 0.858 234 N CB -0.100 38.446 38.487 0.099 0.000 0.989 234 N HN 0.186 nan 8.380 nan 0.000 0.426 235 V N 1.280 121.259 119.914 0.107 0.000 2.295 235 V HA -0.201 3.920 4.120 0.002 0.000 0.246 235 V C 2.299 178.486 176.094 0.154 0.000 1.049 235 V CA 1.748 64.143 62.300 0.158 0.000 1.024 235 V CB -0.955 30.948 31.823 0.133 0.000 0.648 235 V HN 0.326 nan 8.190 nan 0.000 0.447 236 T N 0.424 115.038 114.554 0.099 0.000 2.746 236 T HA -0.176 4.175 4.350 0.002 0.000 0.267 236 T C 2.059 176.788 174.700 0.049 0.000 1.039 236 T CA 1.627 63.773 62.100 0.075 0.000 1.142 236 T CB -0.464 68.438 68.868 0.058 0.000 0.866 236 T HN 0.573 nan 8.240 nan 0.000 0.444 237 A N 0.958 123.801 122.820 0.039 0.000 1.908 237 A HA -0.068 4.253 4.320 0.002 0.000 0.218 237 A C 2.592 180.160 177.584 -0.027 0.000 1.181 237 A CA 1.461 53.506 52.037 0.014 0.000 0.627 237 A CB -1.033 17.980 19.000 0.022 0.000 0.818 237 A HN 0.361 nan 8.150 nan 0.000 0.445 238 V N 0.032 119.917 119.914 -0.048 0.000 2.261 238 V HA -0.240 3.882 4.120 0.002 0.000 0.246 238 V C 2.804 178.711 176.094 -0.313 0.000 1.047 238 V CA 2.364 64.544 62.300 -0.200 0.000 1.015 238 V CB -0.963 30.703 31.823 -0.262 0.000 0.642 238 V HN 0.584 nan 8.190 nan 0.000 0.446 239 S N -0.348 115.255 115.700 -0.161 0.000 2.374 239 S HA -0.256 4.216 4.470 0.002 0.000 0.227 239 S C 2.067 176.626 174.600 -0.070 0.000 1.037 239 S CA 1.722 59.864 58.200 -0.096 0.000 1.024 239 S CB -0.380 62.881 63.200 0.102 0.000 0.861 239 S HN 0.522 nan 8.310 nan 0.000 0.456 240 R N 0.874 121.359 120.500 -0.025 0.000 2.073 240 R HA -0.104 4.237 4.340 0.002 0.000 0.234 240 R C 2.713 179.016 176.300 0.005 0.000 1.134 240 R CA 1.375 57.479 56.100 0.006 0.000 0.952 240 R CB -0.419 29.890 30.300 0.014 0.000 0.850 240 R HN 0.520 nan 8.270 nan 0.000 0.433 241 Q N 1.043 120.828 119.800 -0.026 0.000 2.061 241 Q HA -0.175 4.166 4.340 0.002 0.000 0.204 241 Q C 2.123 178.133 176.000 0.016 0.000 0.984 241 Q CA 1.467 57.265 55.803 -0.008 0.000 0.846 241 Q CB -0.041 28.671 28.738 -0.044 0.000 0.902 241 Q HN 0.359 nan 8.270 nan 0.000 0.421 242 L N 0.307 121.489 121.223 -0.068 0.000 2.093 242 L HA -0.182 4.159 4.340 0.002 0.000 0.208 242 L C 2.469 179.494 176.870 0.257 0.000 1.085 242 L CA 0.638 55.494 54.840 0.026 0.000 0.755 242 L CB -0.353 41.481 42.059 -0.374 0.000 0.904 242 L HN 0.309 nan 8.230 nan 0.000 0.435 243 L N -0.106 121.218 121.223 0.169 0.000 2.046 243 L HA -0.223 4.118 4.340 0.002 0.000 0.208 243 L C 2.681 179.621 176.870 0.116 0.000 1.077 243 L CA 1.177 56.114 54.840 0.163 0.000 0.747 243 L CB -0.436 41.691 42.059 0.115 0.000 0.896 243 L HN 0.179 nan 8.230 nan 0.000 0.432 244 K N 0.697 121.161 120.400 0.106 0.000 2.057 244 K HA -0.168 4.153 4.320 0.002 0.000 0.207 244 K C 2.142 178.832 176.600 0.151 0.000 1.049 244 K CA 1.431 57.781 56.287 0.107 0.000 0.931 244 K CB -0.085 32.470 32.500 0.092 0.000 0.714 244 K HN 0.091 nan 8.250 nan 0.000 0.440 245 R N -0.233 120.390 120.500 0.205 0.000 2.193 245 R HA -0.044 4.297 4.340 0.002 0.000 0.229 245 R C 2.181 178.625 176.300 0.240 0.000 1.110 245 R CA 1.598 57.842 56.100 0.239 0.000 0.988 245 R CB -0.276 30.153 30.300 0.216 0.000 0.871 245 R HN 0.320 nan 8.270 nan 0.000 0.458 246 M N -0.052 119.648 119.600 0.166 0.000 2.476 246 M HA -0.093 4.388 4.480 0.002 0.000 0.262 246 M C 0.895 177.173 176.300 -0.037 0.000 1.079 246 M CA 1.436 56.679 55.300 -0.095 0.000 1.104 246 M CB 0.159 32.589 32.600 -0.283 0.000 1.409 246 M HN 0.106 nan 8.290 nan 0.000 0.467 247 E N -0.004 120.212 120.200 0.027 0.000 2.481 247 E HA 0.090 4.441 4.350 0.002 0.000 0.198 247 E C -0.118 176.517 176.600 0.059 0.000 1.027 247 E CA 0.022 56.440 56.400 0.030 0.000 0.900 247 E CB 0.523 30.245 29.700 0.036 0.000 0.993 247 E HN 0.511 nan 8.360 nan 0.000 0.482 248 E N 0.571 120.822 120.200 0.084 0.000 2.243 248 E HA 0.364 4.715 4.350 0.002 0.000 0.260 248 E C -0.395 176.240 176.600 0.058 0.000 0.985 248 E CA -0.571 55.903 56.400 0.124 0.000 0.858 248 E CB 1.488 31.357 29.700 0.281 0.000 1.210 248 E HN -0.061 nan 8.360 nan 0.000 0.411 249 Q N -0.365 119.495 119.800 0.099 0.000 2.377 249 Q HA 0.700 5.041 4.340 0.002 0.000 0.271 249 Q C -0.731 175.318 176.000 0.083 0.000 1.077 249 Q CA -0.872 54.955 55.803 0.039 0.000 0.820 249 Q CB 2.495 31.263 28.738 0.050 0.000 1.347 249 Q HN 0.699 nan 8.270 nan 0.000 0.444 250 G N -0.215 108.574 108.800 -0.018 0.000 2.352 250 G HA2 0.405 4.366 3.960 0.002 0.000 0.305 250 G HA3 0.405 4.366 3.960 0.002 0.000 0.305 250 G C -1.099 173.738 174.900 -0.106 0.000 1.537 250 G CA -0.373 44.759 45.100 0.053 0.000 0.959 250 G HN 0.713 nan 8.290 nan 0.000 0.668 251 G N -0.787 108.018 108.800 0.007 0.000 2.795 251 G HA2 0.753 4.714 3.960 0.002 0.000 0.267 251 G HA3 0.753 4.714 3.960 0.002 0.000 0.267 251 G C -0.041 174.858 174.900 -0.001 0.000 1.362 251 G CA 0.049 45.130 45.100 -0.030 0.000 1.048 251 G HN 0.952 nan 8.290 nan 0.000 0.547 252 E N -0.147 120.047 120.200 -0.011 0.000 2.349 252 E HA 0.222 4.573 4.350 0.002 0.000 0.262 252 E C -0.683 175.942 176.600 0.043 0.000 1.088 252 E CA -0.410 55.993 56.400 0.006 0.000 0.899 252 E CB 1.268 30.953 29.700 -0.025 0.000 1.044 252 E HN 0.395 nan 8.360 nan 0.000 0.420 253 R N 1.344 121.873 120.500 0.048 0.000 2.220 253 R HA 0.301 4.642 4.340 0.002 0.000 0.340 253 R C -0.435 175.879 176.300 0.023 0.000 1.076 253 R CA -0.598 55.525 56.100 0.039 0.000 0.920 253 R CB 0.818 31.142 30.300 0.040 0.000 1.062 253 R HN 0.276 nan 8.270 nan 0.000 0.469 254 V N 4.738 124.665 119.914 0.022 0.000 2.508 254 V HA 0.173 4.294 4.120 0.002 0.000 0.281 254 V C 0.672 176.780 176.094 0.024 0.000 1.041 254 V CA -0.445 61.867 62.300 0.020 0.000 1.016 254 V CB 0.961 32.795 31.823 0.017 0.000 0.984 254 V HN 0.563 nan 8.190 nan 0.000 0.478 255 V N 3.381 123.312 119.914 0.028 0.000 3.074 255 V HA 0.771 4.892 4.120 0.002 0.000 0.314 255 V C -2.835 173.281 176.094 0.037 0.000 1.117 255 V CA -2.928 59.392 62.300 0.034 0.000 1.014 255 V CB 1.984 33.834 31.823 0.044 0.000 1.057 255 V HN 0.646 nan 8.190 nan 0.000 0.438 256 P HA 0.250 nan 4.420 nan 0.000 0.271 256 P C -0.739 176.595 177.300 0.057 0.000 1.216 256 P CA 0.192 63.315 63.100 0.038 0.000 0.776 256 P CB 0.332 32.044 31.700 0.021 0.000 0.881 257 D N 0.941 121.387 120.400 0.076 0.000 2.361 257 D HA -0.030 4.611 4.640 0.002 0.000 0.239 257 D C -0.699 175.676 176.300 0.124 0.000 1.200 257 D CA -0.115 53.956 54.000 0.118 0.000 0.915 257 D CB 0.171 41.056 40.800 0.141 0.000 1.170 257 D HN 0.254 nan 8.370 nan 0.000 0.444 258 Y N 1.878 122.198 120.300 0.034 0.000 2.526 258 Y HA 0.141 4.692 4.550 0.002 0.000 0.330 258 Y C 0.024 175.904 175.900 -0.032 0.000 1.156 258 Y CA 0.428 58.506 58.100 -0.036 0.000 1.419 258 Y CB 0.437 38.842 38.460 -0.092 0.000 1.250 258 Y HN 0.025 nan 8.280 nan 0.000 0.540 259 K N 6.750 126.840 120.400 -0.516 0.000 2.324 259 K HA 0.312 4.633 4.320 0.002 0.000 0.253 259 K C -1.525 174.842 176.600 -0.388 0.000 0.932 259 K CA -0.612 55.526 56.287 -0.248 0.000 0.799 259 K CB 1.371 33.775 32.500 -0.160 0.000 1.154 259 K HN 0.573 nan 8.250 nan 0.000 0.425 260 F N 0.238 120.186 119.950 -0.004 0.000 2.440 260 F HA 0.296 4.824 4.527 0.002 0.000 0.328 260 F C 1.328 177.125 175.800 -0.005 0.000 1.070 260 F CA -0.263 57.788 58.000 0.086 0.000 1.011 260 F CB 1.343 40.474 39.000 0.218 0.000 1.226 260 F HN 0.336 nan 8.300 nan 0.000 0.491 261 S N -0.037 115.783 115.700 0.200 0.000 2.606 261 S HA 0.334 4.805 4.470 0.002 0.000 0.257 261 S C 0.102 174.841 174.600 0.232 0.000 1.327 261 S CA -0.472 57.782 58.200 0.091 0.000 0.984 261 S CB 0.581 63.692 63.200 -0.149 0.000 0.941 261 S HN 0.725 nan 8.310 nan 0.000 0.576 262 T N -2.194 112.469 114.554 0.182 0.000 2.926 262 T HA 0.838 5.189 4.350 0.002 0.000 0.289 262 T C 0.160 175.077 174.700 0.361 0.000 1.054 262 T CA -0.129 62.111 62.100 0.233 0.000 1.015 262 T CB 1.308 70.241 68.868 0.109 0.000 1.167 262 T HN 1.436 nan 8.240 nan 0.000 0.526 263 G N 0.702 109.742 108.800 0.401 0.000 2.541 263 G HA2 0.306 4.267 3.960 0.002 0.000 0.686 263 G HA3 0.306 4.267 3.960 0.002 0.000 0.686 263 G C -0.214 174.916 174.900 0.383 0.000 1.286 263 G CA -0.329 45.028 45.100 0.428 0.000 0.894 263 G HN 1.706 nan 8.290 nan 0.000 0.575 264 T N -1.464 113.198 114.554 0.179 0.000 2.874 264 T HA 0.766 5.117 4.350 0.002 0.000 0.281 264 T C 0.442 175.013 174.700 -0.215 0.000 0.994 264 T CA -0.329 61.665 62.100 -0.177 0.000 1.015 264 T CB 1.612 70.354 68.868 -0.210 0.000 1.028 264 T HN 0.764 nan 8.240 nan 0.000 0.523 265 R N 0.410 120.680 120.500 -0.383 0.000 2.778 265 R HA 0.761 5.102 4.340 0.002 0.000 0.277 265 R C -0.475 175.695 176.300 -0.217 0.000 0.977 265 R CA -0.725 55.182 56.100 -0.322 0.000 0.950 265 R CB 2.069 32.082 30.300 -0.479 0.000 1.165 265 R HN 1.054 nan 8.270 nan 0.000 0.474 266 S N 0.764 116.387 115.700 -0.127 0.000 2.656 266 S HA 0.466 4.937 4.470 0.002 0.000 0.265 266 S C -1.357 173.212 174.600 -0.051 0.000 1.132 266 S CA -1.155 56.988 58.200 -0.094 0.000 0.819 266 S CB 1.542 64.695 63.200 -0.078 0.000 1.119 266 S HN 0.548 nan 8.310 nan 0.000 0.476 267 N N 0.000 118.675 118.700 -0.042 0.000 1.763 267 N HA 0.000 4.741 4.740 0.002 0.000 0.220 267 N CA 0.000 53.037 53.050 -0.022 0.000 0.885 267 N CB 0.000 38.474 38.487 -0.022 0.000 1.341 267 N HN 0.000 nan 8.380 nan 0.000 0.667