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 3ifa_1_A DATA FIRST_RESID 8 DATA SEQUENCE TDMLTLTRYV MEKGRQAKGT GELTQLLNSM LTAIKAISSA VRKAGLAHLY DATA SEQUENCE GIAGSVNVXX DQVKKLDVLS NSLVINMLQS SYSTCVLVSE ENKDAIITAK DATA SEQUENCE EKRGKYVVCF DPLDGSSNID CLASIGTIFA IYRKTSXDEP SEKDALQCGR DATA SEQUENCE NIVAAGYALY GSATLVALST GQGVDLFMLD PALGEFVLVE KDVKIKKKGK DATA SEQUENCE IYSLNEGYAK YFDAATTEYV QKKKFPEDGS APYGARYVGS MVADVHRTLV DATA SEQUENCE YGGIFLYPAN QKSPKGKLRL LYECNPVAYI IEQAGGLATT GTQPVLDVKP DATA SEQUENCE EAIHQRVPLI LGSPEDVQEY LTCVQKNQA 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.757 174.700 0.096 0.000 1.109 8 T CA 0.000 62.180 62.100 0.133 0.000 1.349 8 T CB 0.000 68.945 68.868 0.128 0.000 0.612 9 D N 0.040 120.491 120.400 0.084 0.000 2.369 9 D HA 0.260 4.900 4.640 -0.000 0.000 0.211 9 D C 1.741 178.094 176.300 0.088 0.000 1.077 9 D CA 0.043 54.083 54.000 0.068 0.000 0.842 9 D CB 0.057 40.886 40.800 0.047 0.000 0.947 9 D HN 0.167 nan 8.370 nan 0.000 0.509 10 M N 0.185 119.864 119.600 0.132 0.000 2.213 10 M HA -0.089 4.391 4.480 -0.000 0.000 0.263 10 M C 1.770 178.164 176.300 0.156 0.000 1.062 10 M CA 0.852 56.246 55.300 0.157 0.000 1.105 10 M CB -0.467 32.274 32.600 0.235 0.000 1.385 10 M HN 0.261 nan 8.290 nan 0.000 0.417 11 L N -0.923 120.391 121.223 0.151 0.000 3.370 11 L HA -0.280 4.060 4.340 -0.000 0.000 0.308 11 L C 0.637 177.599 176.870 0.154 0.000 4.222 11 L CA 2.443 57.352 54.840 0.114 0.000 1.163 11 L CB -2.045 40.063 42.059 0.081 0.000 3.373 11 L HN 0.510 nan 8.230 nan 0.000 0.809 12 T N -1.354 113.297 114.554 0.161 0.000 2.922 12 T HA 0.433 4.783 4.350 -0.000 0.000 0.285 12 T C 1.071 175.890 174.700 0.198 0.000 1.005 12 T CA -0.004 62.198 62.100 0.170 0.000 1.061 12 T CB 2.013 70.947 68.868 0.110 0.000 1.007 12 T HN 0.329 nan 8.240 nan 0.000 0.502 13 L N 2.517 123.816 121.223 0.126 0.000 2.042 13 L HA -0.011 4.329 4.340 -0.000 0.000 0.210 13 L C 2.581 179.431 176.870 -0.035 0.000 1.076 13 L CA 2.176 56.928 54.840 -0.148 0.000 0.749 13 L CB -1.634 40.133 42.059 -0.488 0.000 0.893 13 L HN 0.987 nan 8.230 nan 0.000 0.432 14 T N -0.187 114.374 114.554 0.012 0.000 2.635 14 T HA -0.227 4.123 4.350 -0.000 0.000 0.267 14 T C 2.004 176.728 174.700 0.041 0.000 1.040 14 T CA 1.855 63.964 62.100 0.015 0.000 1.156 14 T CB -0.213 68.668 68.868 0.022 0.000 0.863 14 T HN 0.376 nan 8.240 nan 0.000 0.430 15 R N -0.610 119.936 120.500 0.076 0.000 2.092 15 R HA -0.034 4.306 4.340 -0.000 0.000 0.231 15 R C 2.326 178.687 176.300 0.102 0.000 1.119 15 R CA 1.160 57.306 56.100 0.077 0.000 0.970 15 R CB -0.476 29.876 30.300 0.086 0.000 0.864 15 R HN 0.470 nan 8.270 nan 0.000 0.440 16 Y N 1.260 121.582 120.300 0.036 0.000 2.145 16 Y HA -0.229 4.321 4.550 -0.000 0.000 0.286 16 Y C 2.217 178.129 175.900 0.021 0.000 1.145 16 Y CA 1.375 59.514 58.100 0.065 0.000 1.148 16 Y CB -0.198 38.364 38.460 0.171 0.000 0.981 16 Y HN -0.254 nan 8.280 nan 0.000 0.507 17 V N 0.172 120.160 119.914 0.123 0.000 2.343 17 V HA -0.348 3.772 4.120 -0.000 0.000 0.247 17 V C 2.379 178.445 176.094 -0.047 0.000 1.051 17 V CA 2.083 64.390 62.300 0.012 0.000 1.036 17 V CB -0.726 31.083 31.823 -0.025 0.000 0.654 17 V HN 0.534 nan 8.190 nan 0.000 0.451 18 M N 0.498 120.079 119.600 -0.031 0.000 2.080 18 M HA -0.188 4.292 4.480 -0.000 0.000 0.260 18 M C 1.940 178.207 176.300 -0.056 0.000 1.068 18 M CA 2.113 57.392 55.300 -0.035 0.000 1.109 18 M CB -0.583 32.007 32.600 -0.017 0.000 1.342 18 M HN 0.285 nan 8.290 nan 0.000 0.405 19 E N -0.106 120.047 120.200 -0.079 0.000 2.106 19 E HA -0.133 4.216 4.350 -0.000 0.000 0.192 19 E C 1.847 178.362 176.600 -0.142 0.000 0.984 19 E CA 1.264 57.602 56.400 -0.103 0.000 0.806 19 E CB -0.106 29.525 29.700 -0.114 0.000 0.750 19 E HN 0.330 nan 8.360 nan 0.000 0.458 20 K N -0.429 119.845 120.400 -0.210 0.000 2.097 20 K HA -0.044 4.276 4.320 -0.000 0.000 0.206 20 K C 2.068 178.613 176.600 -0.092 0.000 1.049 20 K CA 1.226 57.402 56.287 -0.184 0.000 0.933 20 K CB -0.730 31.642 32.500 -0.214 0.000 0.717 20 K HN 0.288 nan 8.250 nan 0.000 0.442 21 G N 1.097 109.854 108.800 -0.072 0.000 2.403 21 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.216 21 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.216 21 G C 1.661 176.542 174.900 -0.031 0.000 1.154 21 G CA 0.240 45.316 45.100 -0.041 0.000 0.784 21 G HN 0.271 nan 8.290 nan 0.000 0.538 22 R N -0.017 120.459 120.500 -0.039 0.000 2.075 22 R HA -0.037 4.303 4.340 -0.000 0.000 0.232 22 R C 2.767 179.050 176.300 -0.028 0.000 1.126 22 R CA 1.426 57.508 56.100 -0.029 0.000 0.963 22 R CB -0.347 29.935 30.300 -0.031 0.000 0.858 22 R HN 0.394 nan 8.270 nan 0.000 0.435 23 Q N 0.152 119.927 119.800 -0.041 0.000 2.124 23 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 23 Q C 2.008 177.995 176.000 -0.021 0.000 0.977 23 Q CA 1.554 57.336 55.803 -0.035 0.000 0.850 23 Q CB -0.076 28.631 28.738 -0.051 0.000 0.901 23 Q HN 0.369 nan 8.270 nan 0.000 0.429 24 A N 0.482 123.290 122.820 -0.020 0.000 2.209 24 A HA -0.070 4.250 4.320 -0.000 0.000 0.212 24 A C 0.601 178.188 177.584 0.005 0.000 1.158 24 A CA 0.584 52.619 52.037 -0.003 0.000 0.742 24 A CB -0.017 18.984 19.000 0.002 0.000 0.790 24 A HN 0.264 nan 8.150 nan 0.000 0.472 25 K N -1.381 119.019 120.400 -0.000 0.000 3.069 25 K HA -0.147 4.173 4.320 -0.000 0.000 0.267 25 K C 0.570 177.178 176.600 0.014 0.000 1.082 25 K CA 0.686 56.976 56.287 0.005 0.000 0.782 25 K CB -2.149 30.355 32.500 0.007 0.000 1.230 25 K HN 0.721 nan 8.250 nan 0.000 0.488 26 G N -0.332 108.477 108.800 0.015 0.000 2.636 26 G HA2 0.195 4.155 3.960 -0.000 0.000 0.246 26 G HA3 0.195 4.155 3.960 -0.000 0.000 0.246 26 G C 1.098 176.014 174.900 0.027 0.000 1.216 26 G CA 0.019 45.137 45.100 0.030 0.000 0.854 26 G HN 0.351 nan 8.290 nan 0.000 0.572 27 T N -2.538 112.041 114.554 0.041 0.000 3.113 27 T HA 0.322 4.672 4.350 -0.000 0.000 0.256 27 T C 1.770 176.488 174.700 0.030 0.000 1.131 27 T CA 0.967 63.087 62.100 0.033 0.000 1.074 27 T CB 0.133 69.025 68.868 0.040 0.000 0.944 27 T HN 2.077 nan 8.240 nan 0.000 0.516 28 G N 1.090 109.909 108.800 0.032 0.000 2.179 28 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.220 28 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.220 28 G C 0.587 175.506 174.900 0.032 0.000 0.990 28 G CA 0.499 45.610 45.100 0.019 0.000 0.646 28 G HN 0.573 nan 8.290 nan 0.000 0.517 29 E N -0.376 119.870 120.200 0.076 0.000 2.072 29 E HA 0.018 4.368 4.350 -0.000 0.000 0.191 29 E C 2.435 179.076 176.600 0.069 0.000 0.985 29 E CA 1.354 57.829 56.400 0.125 0.000 0.801 29 E CB -0.111 29.721 29.700 0.220 0.000 0.750 29 E HN 0.508 nan 8.360 nan 0.000 0.452 30 L N 0.751 121.975 121.223 0.002 0.000 2.072 30 L HA -0.091 4.249 4.340 -0.000 0.000 0.205 30 L C 2.254 179.028 176.870 -0.161 0.000 1.079 30 L CA 1.881 56.565 54.840 -0.260 0.000 0.752 30 L CB -0.684 41.182 42.059 -0.322 0.000 0.906 30 L HN 0.106 nan 8.230 nan 0.000 0.436 31 T N -0.629 113.877 114.554 -0.081 0.000 2.720 31 T HA -0.203 4.147 4.350 -0.000 0.000 0.268 31 T C 1.834 176.492 174.700 -0.071 0.000 1.037 31 T CA 1.530 63.589 62.100 -0.070 0.000 1.144 31 T CB -0.176 68.666 68.868 -0.042 0.000 0.864 31 T HN 0.392 nan 8.240 nan 0.000 0.444 32 Q N 0.243 120.015 119.800 -0.046 0.000 2.124 32 Q HA -0.026 4.314 4.340 -0.000 0.000 0.202 32 Q C 2.419 178.382 176.000 -0.062 0.000 0.977 32 Q CA 0.922 56.704 55.803 -0.035 0.000 0.850 32 Q CB -0.615 28.126 28.738 0.005 0.000 0.901 32 Q HN 0.376 nan 8.270 nan 0.000 0.429 33 L N 0.596 121.766 121.223 -0.088 0.000 2.017 33 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 33 L C 2.153 178.911 176.870 -0.187 0.000 1.073 33 L CA 1.478 56.239 54.840 -0.131 0.000 0.745 33 L CB -0.706 41.245 42.059 -0.179 0.000 0.894 33 L HN 0.138 nan 8.230 nan 0.000 0.432 34 L N -0.562 120.547 121.223 -0.190 0.000 2.046 34 L HA -0.209 4.130 4.340 -0.000 0.000 0.208 34 L C 2.344 179.098 176.870 -0.193 0.000 1.077 34 L CA 1.090 55.805 54.840 -0.208 0.000 0.747 34 L CB -0.803 41.163 42.059 -0.156 0.000 0.896 34 L HN 0.354 nan 8.230 nan 0.000 0.432 35 N N -0.226 118.393 118.700 -0.135 0.000 2.104 35 N HA -0.157 4.583 4.740 -0.000 0.000 0.190 35 N C 2.030 177.474 175.510 -0.110 0.000 1.024 35 N CA 1.679 54.667 53.050 -0.103 0.000 0.853 35 N CB -0.352 38.096 38.487 -0.065 0.000 1.008 35 N HN 0.207 nan 8.380 nan 0.000 0.424 36 S N 1.006 116.634 115.700 -0.120 0.000 2.348 36 S HA -0.145 4.325 4.470 -0.000 0.000 0.221 36 S C 1.959 176.450 174.600 -0.181 0.000 1.033 36 S CA 1.140 59.266 58.200 -0.124 0.000 1.010 36 S CB -0.264 62.871 63.200 -0.109 0.000 0.891 36 S HN 0.241 nan 8.310 nan 0.000 0.442 37 M N 1.631 121.067 119.600 -0.274 0.000 2.082 37 M HA -0.052 4.428 4.480 -0.000 0.000 0.258 37 M C 1.681 177.805 176.300 -0.294 0.000 1.069 37 M CA 1.474 56.537 55.300 -0.396 0.000 1.102 37 M CB -0.612 31.571 32.600 -0.695 0.000 1.336 37 M HN 0.166 nan 8.290 nan 0.000 0.404 38 L N -0.962 120.118 121.223 -0.239 0.000 2.093 38 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 38 L C 2.226 179.100 176.870 0.005 0.000 1.085 38 L CA 1.822 56.582 54.840 -0.133 0.000 0.755 38 L CB -2.083 39.881 42.059 -0.159 0.000 0.904 38 L HN 0.357 nan 8.230 nan 0.000 0.435 39 T N 0.368 114.904 114.554 -0.030 0.000 2.746 39 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 39 T C 2.015 176.708 174.700 -0.012 0.000 1.039 39 T CA 1.390 63.486 62.100 -0.006 0.000 1.142 39 T CB -0.122 68.728 68.868 -0.029 0.000 0.866 39 T HN 0.424 nan 8.240 nan 0.000 0.444 40 A N 1.041 123.827 122.820 -0.058 0.000 1.902 40 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 40 A C 2.283 179.868 177.584 0.001 0.000 1.181 40 A CA 1.223 53.223 52.037 -0.061 0.000 0.623 40 A CB -0.800 18.121 19.000 -0.132 0.000 0.818 40 A HN 0.523 nan 8.150 nan 0.000 0.443 41 I N -0.439 120.157 120.570 0.044 0.000 2.226 41 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 41 I C 2.465 178.731 176.117 0.248 0.000 1.100 41 I CA 1.559 62.975 61.300 0.193 0.000 1.374 41 I CB -0.232 37.885 38.000 0.194 0.000 1.057 41 I HN 0.308 nan 8.210 nan 0.000 0.413 42 K N 0.712 121.233 120.400 0.200 0.000 2.057 42 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 42 K C 2.244 178.861 176.600 0.029 0.000 1.049 42 K CA 1.577 57.931 56.287 0.111 0.000 0.931 42 K CB -0.270 32.263 32.500 0.054 0.000 0.714 42 K HN 0.326 nan 8.250 nan 0.000 0.440 43 A N 1.483 124.308 122.820 0.009 0.000 1.898 43 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 43 A C 2.129 179.678 177.584 -0.060 0.000 1.181 43 A CA 1.171 53.192 52.037 -0.026 0.000 0.620 43 A CB -0.526 18.456 19.000 -0.029 0.000 0.819 43 A HN 0.161 nan 8.150 nan 0.000 0.442 44 I N -0.784 119.744 120.570 -0.069 0.000 2.179 44 I HA -0.230 3.939 4.170 -0.000 0.000 0.242 44 I C 2.809 178.711 176.117 -0.359 0.000 1.088 44 I CA 1.494 62.685 61.300 -0.182 0.000 1.357 44 I CB -0.344 37.564 38.000 -0.154 0.000 1.051 44 I HN 0.374 nan 8.210 nan 0.000 0.409 45 S N -0.076 115.451 115.700 -0.287 0.000 2.359 45 S HA -0.267 4.203 4.470 -0.000 0.000 0.224 45 S C 2.304 176.813 174.600 -0.152 0.000 1.035 45 S CA 2.138 60.187 58.200 -0.252 0.000 1.018 45 S CB -0.375 62.884 63.200 0.097 0.000 0.876 45 S HN 0.477 nan 8.310 nan 0.000 0.448 46 S N 0.497 116.140 115.700 -0.094 0.000 2.370 46 S HA -0.052 4.418 4.470 -0.000 0.000 0.226 46 S C 2.043 176.600 174.600 -0.071 0.000 1.033 46 S CA 1.517 59.678 58.200 -0.065 0.000 1.011 46 S CB -0.709 62.462 63.200 -0.048 0.000 0.852 46 S HN 0.679 nan 8.310 nan 0.000 0.457 47 A N 0.500 123.264 122.820 -0.093 0.000 1.930 47 A HA 0.052 4.372 4.320 -0.000 0.000 0.217 47 A C 2.328 179.857 177.584 -0.091 0.000 1.175 47 A CA 1.542 53.532 52.037 -0.078 0.000 0.627 47 A CB -0.879 18.075 19.000 -0.078 0.000 0.815 47 A HN 0.444 nan 8.150 nan 0.000 0.443 48 V N -0.160 119.657 119.914 -0.162 0.000 2.358 48 V HA -0.192 3.928 4.120 -0.000 0.000 0.246 48 V C 2.492 178.542 176.094 -0.072 0.000 1.047 48 V CA 2.107 64.318 62.300 -0.148 0.000 1.035 48 V CB -0.726 30.915 31.823 -0.303 0.000 0.658 48 V HN 0.435 nan 8.190 nan 0.000 0.452 49 R N 0.245 120.706 120.500 -0.065 0.000 2.339 49 R HA 0.042 4.382 4.340 -0.000 0.000 0.199 49 R C 0.648 176.938 176.300 -0.017 0.000 1.018 49 R CA 0.136 56.220 56.100 -0.026 0.000 1.036 49 R CB -0.259 30.030 30.300 -0.018 0.000 0.899 49 R HN 0.314 nan 8.270 nan 0.000 0.473 50 K N -1.965 118.425 120.400 -0.017 0.000 3.299 50 K HA -0.149 4.170 4.320 -0.000 0.000 0.284 50 K C -0.498 176.110 176.600 0.013 0.000 1.235 50 K CA 0.854 57.143 56.287 0.004 0.000 0.833 50 K CB -2.704 29.802 32.500 0.009 0.000 1.330 50 K HN 0.318 nan 8.250 nan 0.000 0.510 51 A N 0.229 123.052 122.820 0.004 0.000 2.540 51 A HA 0.446 4.766 4.320 -0.000 0.000 0.239 51 A C 1.664 179.273 177.584 0.041 0.000 1.061 51 A CA 1.434 53.481 52.037 0.017 0.000 0.758 51 A CB -0.055 18.946 19.000 0.002 0.000 0.991 51 A HN 1.357 nan 8.150 nan 0.000 0.502 52 G N 1.094 109.943 108.800 0.081 0.000 2.179 52 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.260 52 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.260 52 G C 0.811 175.811 174.900 0.167 0.000 0.977 52 G CA 0.694 45.884 45.100 0.151 0.000 0.641 52 G HN 1.458 nan 8.290 nan 0.000 0.533 53 L N 1.031 122.325 121.223 0.119 0.000 2.089 53 L HA 0.159 4.499 4.340 -0.000 0.000 0.213 53 L C 3.008 179.994 176.870 0.193 0.000 1.079 53 L CA 3.239 58.170 54.840 0.152 0.000 0.758 53 L CB -0.688 41.425 42.059 0.090 0.000 0.891 53 L HN 0.783 nan 8.230 nan 0.000 0.433 54 A N -1.859 121.016 122.820 0.091 0.000 1.972 54 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 54 A C 2.156 179.737 177.584 -0.006 0.000 1.169 54 A CA 1.704 53.751 52.037 0.017 0.000 0.635 54 A CB -0.876 18.065 19.000 -0.099 0.000 0.810 54 A HN 0.679 nan 8.150 nan 0.000 0.446 55 H N -1.077 118.039 119.070 0.077 0.000 2.395 55 H HA -0.031 4.525 4.556 -0.000 0.000 0.299 55 H C 1.820 177.171 175.328 0.037 0.000 1.070 55 H CA 1.427 57.503 56.048 0.047 0.000 1.356 55 H CB -0.059 29.718 29.762 0.025 0.000 1.401 55 H HN 0.337 nan 8.280 nan 0.000 0.524 56 L N -0.113 121.205 121.223 0.159 0.000 2.083 56 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 56 L C 1.538 178.332 176.870 -0.127 0.000 1.083 56 L CA 1.423 56.271 54.840 0.013 0.000 0.752 56 L CB -1.083 40.980 42.059 0.006 0.000 0.899 56 L HN 0.256 nan 8.230 nan 0.000 0.433 57 Y N -0.583 119.721 120.300 0.007 0.000 2.470 57 Y HA 0.372 4.922 4.550 -0.000 0.000 0.284 57 Y C 1.587 177.477 175.900 -0.016 0.000 1.188 57 Y CA 0.389 58.484 58.100 -0.007 0.000 1.269 57 Y CB 0.027 38.479 38.460 -0.014 0.000 1.094 57 Y HN 0.270 nan 8.280 nan 0.000 0.518 58 G N 0.377 109.212 108.800 0.058 0.000 2.141 58 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.195 58 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.195 58 G C 0.925 175.829 174.900 0.007 0.000 1.012 58 G CA 0.302 45.418 45.100 0.026 0.000 0.696 58 G HN 0.511 nan 8.290 nan 0.000 0.508 59 I N -0.079 120.469 120.570 -0.037 0.000 2.394 59 I HA 0.108 4.278 4.170 -0.000 0.000 0.251 59 I C 2.316 178.395 176.117 -0.063 0.000 1.136 59 I CA 1.888 63.133 61.300 -0.092 0.000 1.425 59 I CB 0.045 37.911 38.000 -0.224 0.000 1.079 59 I HN 0.411 nan 8.210 nan 0.000 0.425 60 A N -0.274 122.533 122.820 -0.022 0.000 2.460 60 A HA 0.432 4.752 4.320 -0.000 0.000 0.258 60 A C 1.382 178.986 177.584 0.033 0.000 1.300 60 A CA 0.468 52.526 52.037 0.035 0.000 0.913 60 A CB -0.259 18.816 19.000 0.123 0.000 1.031 60 A HN 0.619 nan 8.150 nan 0.000 0.512 61 G N -1.374 107.437 108.800 0.019 0.000 2.175 61 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.244 61 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.244 61 G C 0.241 175.150 174.900 0.015 0.000 0.982 61 G CA 0.252 45.361 45.100 0.015 0.000 0.641 61 G HN 0.710 nan 8.290 nan 0.000 0.527 62 S N 0.225 115.939 115.700 0.023 0.000 2.594 62 S HA 0.581 5.051 4.470 -0.000 0.000 0.322 62 S C 0.129 174.728 174.600 -0.002 0.000 1.085 62 S CA -0.382 57.826 58.200 0.014 0.000 1.116 62 S CB 1.697 64.913 63.200 0.027 0.000 0.979 62 S HN 0.744 nan 8.310 nan 0.000 0.465 63 V N 4.853 124.752 119.914 -0.026 0.000 2.364 63 V HA 0.448 4.568 4.120 -0.000 0.000 0.272 63 V C -0.084 175.956 176.094 -0.090 0.000 1.036 63 V CA -0.734 61.524 62.300 -0.070 0.000 0.880 63 V CB 0.887 32.671 31.823 -0.066 0.000 0.991 63 V HN 0.780 nan 8.190 nan 0.000 0.460 64 N N 3.413 122.036 118.700 -0.129 0.000 2.716 64 N HA 0.564 5.304 4.740 -0.000 0.000 0.253 64 N C -0.817 174.579 175.510 -0.190 0.000 1.170 64 N CA -0.051 52.926 53.050 -0.122 0.000 0.807 64 N CB 1.635 40.078 38.487 -0.073 0.000 1.183 64 N HN 0.492 nan 8.380 nan 0.000 0.524 69 Q N 0.487 120.293 119.800 0.009 0.000 2.124 69 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 69 Q C 1.926 177.936 176.000 0.017 0.000 0.977 69 Q CA 1.373 57.185 55.803 0.015 0.000 0.850 69 Q CB 0.166 28.923 28.738 0.032 0.000 0.901 69 Q HN 0.453 nan 8.270 nan 0.000 0.429 70 V N -0.040 119.886 119.914 0.020 0.000 2.295 70 V HA -0.298 3.822 4.120 -0.000 0.000 0.246 70 V C 2.031 178.135 176.094 0.016 0.000 1.049 70 V CA 2.282 64.595 62.300 0.021 0.000 1.024 70 V CB -0.266 31.572 31.823 0.025 0.000 0.648 70 V HN 0.334 nan 8.190 nan 0.000 0.447 71 K N -0.404 120.004 120.400 0.012 0.000 2.057 71 K HA -0.209 4.111 4.320 -0.000 0.000 0.207 71 K C 2.309 178.913 176.600 0.006 0.000 1.049 71 K CA 1.930 58.222 56.287 0.009 0.000 0.931 71 K CB -0.203 32.300 32.500 0.005 0.000 0.714 71 K HN 0.436 nan 8.250 nan 0.000 0.440 72 K N 0.300 120.702 120.400 0.004 0.000 2.044 72 K HA -0.178 4.142 4.320 -0.000 0.000 0.210 72 K C 1.910 178.511 176.600 0.002 0.000 1.049 72 K CA 1.343 57.631 56.287 0.001 0.000 0.927 72 K CB -0.210 32.289 32.500 -0.001 0.000 0.713 72 K HN 0.035 nan 8.250 nan 0.000 0.443 73 L N 1.405 122.630 121.223 0.003 0.000 2.093 73 L HA -0.165 4.174 4.340 -0.000 0.000 0.208 73 L C 1.297 178.170 176.870 0.005 0.000 1.085 73 L CA 1.879 56.718 54.840 -0.002 0.000 0.755 73 L CB -0.565 41.492 42.059 -0.003 0.000 0.904 73 L HN 0.186 nan 8.230 nan 0.000 0.435 74 D N -0.863 119.546 120.400 0.014 0.000 2.104 74 D HA -0.166 4.474 4.640 -0.000 0.000 0.194 74 D C 2.321 178.636 176.300 0.025 0.000 0.994 74 D CA 1.650 55.664 54.000 0.024 0.000 0.830 74 D CB -0.199 40.614 40.800 0.021 0.000 0.959 74 D HN 0.244 nan 8.370 nan 0.000 0.452 75 V N 1.138 121.061 119.914 0.015 0.000 2.295 75 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 75 V C 2.502 178.605 176.094 0.015 0.000 1.049 75 V CA 1.125 63.434 62.300 0.015 0.000 1.024 75 V CB -0.479 31.348 31.823 0.006 0.000 0.648 75 V HN 0.125 nan 8.190 nan 0.000 0.447 76 L N 1.132 122.358 121.223 0.006 0.000 2.017 76 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 76 L C 2.760 179.629 176.870 -0.001 0.000 1.073 76 L CA 2.600 57.439 54.840 -0.003 0.000 0.745 76 L CB -0.849 41.203 42.059 -0.012 0.000 0.894 76 L HN 0.515 nan 8.230 nan 0.000 0.432 77 S N -0.675 115.029 115.700 0.006 0.000 2.359 77 S HA -0.262 4.208 4.470 -0.000 0.000 0.224 77 S C 1.993 176.618 174.600 0.043 0.000 1.035 77 S CA 1.500 59.709 58.200 0.015 0.000 1.018 77 S CB -1.141 62.078 63.200 0.031 0.000 0.876 77 S HN 0.615 nan 8.310 nan 0.000 0.448 78 N N 1.563 120.308 118.700 0.076 0.000 2.069 78 N HA -0.058 4.681 4.740 -0.000 0.000 0.191 78 N C 1.834 177.395 175.510 0.084 0.000 1.031 78 N CA 1.847 54.977 53.050 0.134 0.000 0.852 78 N CB -0.716 37.838 38.487 0.113 0.000 1.018 78 N HN 0.473 nan 8.380 nan 0.000 0.423 79 S N 0.060 115.784 115.700 0.040 0.000 2.368 79 S HA -0.036 4.434 4.470 -0.000 0.000 0.225 79 S C 1.949 176.541 174.600 -0.013 0.000 1.030 79 S CA 0.742 58.952 58.200 0.016 0.000 0.999 79 S CB -0.321 62.883 63.200 0.006 0.000 0.844 79 S HN 0.302 nan 8.310 nan 0.000 0.459 80 L N 0.842 122.049 121.223 -0.027 0.000 2.012 80 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 80 L C 2.355 179.164 176.870 -0.103 0.000 1.073 80 L CA 1.080 55.887 54.840 -0.054 0.000 0.748 80 L CB -0.665 41.364 42.059 -0.051 0.000 0.891 80 L HN 0.207 nan 8.230 nan 0.000 0.431 81 V N -0.102 119.721 119.914 -0.152 0.000 2.307 81 V HA -0.264 3.856 4.120 -0.000 0.000 0.245 81 V C 2.277 178.193 176.094 -0.297 0.000 1.045 81 V CA 1.739 63.832 62.300 -0.344 0.000 1.024 81 V CB -0.260 31.158 31.823 -0.675 0.000 0.651 81 V HN 0.295 nan 8.190 nan 0.000 0.449 82 I N 0.717 121.209 120.570 -0.130 0.000 2.163 82 I HA -0.280 3.890 4.170 -0.000 0.000 0.243 82 I C 2.442 178.530 176.117 -0.048 0.000 1.085 82 I CA 2.243 63.530 61.300 -0.022 0.000 1.347 82 I CB -0.556 37.491 38.000 0.080 0.000 1.044 82 I HN 0.411 nan 8.210 nan 0.000 0.408 83 N N 0.636 119.307 118.700 -0.048 0.000 2.120 83 N HA -0.197 4.543 4.740 -0.000 0.000 0.188 83 N C 1.881 177.357 175.510 -0.057 0.000 1.024 83 N CA 1.572 54.596 53.050 -0.044 0.000 0.852 83 N CB 0.008 38.475 38.487 -0.034 0.000 1.003 83 N HN 0.059 nan 8.380 nan 0.000 0.424 84 M N 0.084 119.635 119.600 -0.082 0.000 2.132 84 M HA -0.039 4.441 4.480 -0.000 0.000 0.263 84 M C 2.023 178.268 176.300 -0.092 0.000 1.065 84 M CA 1.078 56.327 55.300 -0.086 0.000 1.122 84 M CB -1.063 31.470 32.600 -0.112 0.000 1.365 84 M HN 0.260 nan 8.290 nan 0.000 0.411 85 L N -0.624 120.525 121.223 -0.124 0.000 2.027 85 L HA -0.231 4.109 4.340 -0.000 0.000 0.206 85 L C 2.549 179.381 176.870 -0.064 0.000 1.074 85 L CA 1.190 55.967 54.840 -0.106 0.000 0.745 85 L CB -0.705 41.273 42.059 -0.135 0.000 0.898 85 L HN 0.377 nan 8.230 nan 0.000 0.433 86 Q N -0.127 119.634 119.800 -0.065 0.000 2.084 86 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 86 Q C 2.328 178.242 176.000 -0.144 0.000 0.978 86 Q CA 1.965 57.715 55.803 -0.089 0.000 0.844 86 Q CB -0.195 28.497 28.738 -0.076 0.000 0.898 86 Q HN 0.581 nan 8.270 nan 0.000 0.426 87 S N 0.135 115.785 115.700 -0.083 0.000 2.555 87 S HA -0.077 4.393 4.470 -0.000 0.000 0.230 87 S C 1.920 176.584 174.600 0.107 0.000 0.978 87 S CA 0.872 59.057 58.200 -0.025 0.000 0.934 87 S CB -0.186 63.027 63.200 0.022 0.000 0.766 87 S HN 0.379 nan 8.310 nan 0.000 0.533 88 S N 0.445 116.179 115.700 0.057 0.000 2.447 88 S HA -0.078 4.392 4.470 -0.000 0.000 0.233 88 S C 0.780 175.542 174.600 0.270 0.000 1.006 88 S CA 0.655 58.928 58.200 0.122 0.000 0.957 88 S CB -1.156 62.065 63.200 0.036 0.000 0.773 88 S HN 0.674 nan 8.310 nan 0.000 0.507 89 Y N 0.104 120.409 120.300 0.009 0.000 4.841 89 Y HA -0.247 4.303 4.550 0.000 0.000 0.242 89 Y C 1.465 177.392 175.900 0.044 0.000 1.002 89 Y CA 0.611 58.723 58.100 0.021 0.000 2.011 89 Y CB -2.189 36.279 38.460 0.014 0.000 1.554 89 Y HN 0.364 nan 8.280 nan 0.000 0.618 90 S N -1.084 114.700 115.700 0.139 0.000 2.539 90 S HA 0.112 4.582 4.470 -0.000 0.000 0.221 90 S C 0.813 175.527 174.600 0.190 0.000 0.987 90 S CA 0.511 58.821 58.200 0.183 0.000 0.929 90 S CB 0.464 63.767 63.200 0.171 0.000 0.832 90 S HN 0.519 nan 8.310 nan 0.000 0.492 91 T N -1.360 113.252 114.554 0.097 0.000 2.932 91 T HA 0.490 4.840 4.350 -0.000 0.000 0.289 91 T C 0.871 175.598 174.700 0.046 0.000 1.039 91 T CA -0.529 61.629 62.100 0.096 0.000 1.024 91 T CB 1.547 70.456 68.868 0.069 0.000 1.090 91 T HN 0.230 nan 8.240 nan 0.000 0.496 92 C N 0.510 119.841 119.300 0.051 0.000 3.095 92 C HA 0.671 5.131 4.460 -0.000 0.000 0.472 92 C C -0.010 174.996 174.990 0.026 0.000 1.348 92 C CA -0.336 58.695 59.018 0.021 0.000 2.206 92 C CB -0.659 27.086 27.740 0.008 0.000 3.088 92 C HN 0.687 nan 8.230 nan 0.000 0.599 93 V N 2.009 121.952 119.914 0.050 0.000 2.808 93 V HA 0.572 4.692 4.120 -0.000 0.000 0.308 93 V C -0.937 175.209 176.094 0.087 0.000 1.099 93 V CA -0.253 62.076 62.300 0.048 0.000 0.920 93 V CB 1.917 33.756 31.823 0.027 0.000 1.014 93 V HN 0.388 nan 8.190 nan 0.000 0.425 94 L N 3.882 125.156 121.223 0.085 0.000 2.381 94 L HA 0.753 5.093 4.340 -0.000 0.000 0.268 94 L C -0.995 175.895 176.870 0.034 0.000 0.997 94 L CA -0.952 53.971 54.840 0.138 0.000 0.818 94 L CB 2.363 44.563 42.059 0.235 0.000 1.310 94 L HN 0.357 nan 8.230 nan 0.000 0.416 95 V N 1.467 121.363 119.914 -0.030 0.000 2.448 95 V HA 0.439 4.559 4.120 -0.000 0.000 0.295 95 V C -0.137 175.646 176.094 -0.519 0.000 1.025 95 V CA -0.320 61.883 62.300 -0.161 0.000 0.859 95 V CB 1.839 33.621 31.823 -0.067 0.000 0.988 95 V HN 0.802 nan 8.190 nan 0.000 0.431 96 S N 2.560 117.903 115.700 -0.594 0.000 2.503 96 S HA 0.323 4.793 4.470 -0.000 0.000 0.301 96 S C 0.899 175.076 174.600 -0.705 0.000 1.087 96 S CA -0.500 57.111 58.200 -0.982 0.000 1.042 96 S CB 1.762 64.539 63.200 -0.705 0.000 1.043 96 S HN 0.856 nan 8.310 nan 0.000 0.489 97 E N 2.133 121.718 120.200 -1.025 0.000 2.171 97 E HA -0.175 4.175 4.350 -0.000 0.000 0.197 97 E C 0.665 177.074 176.600 -0.318 0.000 0.997 97 E CA 1.421 57.349 56.400 -0.786 0.000 0.810 97 E CB 0.106 29.479 29.700 -0.546 0.000 0.738 97 E HN 0.683 nan 8.360 nan 0.000 0.467 98 E N 0.267 120.321 120.200 -0.244 0.000 2.478 98 E HA 0.034 4.384 4.350 -0.000 0.000 0.194 98 E C -0.193 176.347 176.600 -0.100 0.000 1.045 98 E CA 0.161 56.486 56.400 -0.125 0.000 0.868 98 E CB -0.059 29.607 29.700 -0.057 0.000 0.885 98 E HN 0.241 nan 8.360 nan 0.000 0.505 99 N N 0.497 119.140 118.700 -0.094 0.000 2.314 99 N HA 0.082 4.822 4.740 -0.000 0.000 0.294 99 N C 0.621 176.173 175.510 0.071 0.000 1.029 99 N CA -0.377 52.657 53.050 -0.026 0.000 0.845 99 N CB 2.332 40.807 38.487 -0.020 0.000 1.321 99 N HN -0.194 nan 8.380 nan 0.000 0.481 100 K N 0.749 121.179 120.400 0.050 0.000 2.057 100 K HA -0.085 4.235 4.320 -0.000 0.000 0.207 100 K C -0.507 176.221 176.600 0.213 0.000 1.049 100 K CA 1.318 57.678 56.287 0.122 0.000 0.931 100 K CB 0.163 32.685 32.500 0.037 0.000 0.714 100 K HN 0.568 nan 8.250 nan 0.000 0.440 101 D N -0.389 120.070 120.400 0.098 0.000 2.228 101 D HA 0.285 4.925 4.640 -0.000 0.000 0.247 101 D C -0.955 175.353 176.300 0.014 0.000 0.995 101 D CA -0.267 53.761 54.000 0.047 0.000 0.903 101 D CB 1.724 42.538 40.800 0.023 0.000 1.205 101 D HN 0.294 nan 8.370 nan 0.000 0.459 102 A N 1.274 124.082 122.820 -0.019 0.000 2.531 102 A HA 0.266 4.586 4.320 -0.000 0.000 0.236 102 A C 0.169 177.749 177.584 -0.008 0.000 1.062 102 A CA 0.170 52.190 52.037 -0.029 0.000 0.760 102 A CB -0.160 18.817 19.000 -0.037 0.000 0.995 102 A HN 0.507 nan 8.150 nan 0.000 0.501 103 I N 3.339 123.910 120.570 0.002 0.000 2.330 103 I HA 0.214 4.384 4.170 -0.000 0.000 0.289 103 I C -0.536 175.592 176.117 0.017 0.000 1.001 103 I CA -0.404 60.905 61.300 0.015 0.000 1.193 103 I CB 1.140 39.161 38.000 0.035 0.000 1.345 103 I HN 0.368 nan 8.210 nan 0.000 0.461 104 I N 5.281 125.855 120.570 0.007 0.000 2.342 104 I HA 0.186 4.355 4.170 -0.000 0.000 0.291 104 I C 0.714 176.829 176.117 -0.004 0.000 1.010 104 I CA -0.270 61.031 61.300 0.002 0.000 1.308 104 I CB 0.874 38.872 38.000 -0.004 0.000 1.400 104 I HN 0.499 nan 8.210 nan 0.000 0.488 105 T N 5.622 120.172 114.554 -0.007 0.000 2.916 105 T HA 0.302 4.652 4.350 -0.000 0.000 0.303 105 T C 0.756 175.433 174.700 -0.039 0.000 1.025 105 T CA -0.368 61.714 62.100 -0.029 0.000 1.142 105 T CB 0.644 69.490 68.868 -0.038 0.000 0.947 105 T HN 0.741 nan 8.240 nan 0.000 0.544 106 A N 2.870 125.658 122.820 -0.054 0.000 2.561 106 A HA 0.111 4.431 4.320 -0.000 0.000 0.234 106 A C 1.675 179.228 177.584 -0.050 0.000 1.055 106 A CA -0.131 51.877 52.037 -0.048 0.000 0.756 106 A CB -0.038 18.929 19.000 -0.056 0.000 0.986 106 A HN 1.001 nan 8.150 nan 0.000 0.505 107 K N 1.192 121.575 120.400 -0.028 0.000 2.074 107 K HA -0.237 4.083 4.320 -0.000 0.000 0.209 107 K C 1.821 178.414 176.600 -0.012 0.000 1.048 107 K CA 2.214 58.491 56.287 -0.016 0.000 0.926 107 K CB -0.132 32.365 32.500 -0.005 0.000 0.713 107 K HN 0.889 nan 8.250 nan 0.000 0.444 108 E N 0.414 120.607 120.200 -0.011 0.000 2.209 108 E HA -0.219 4.131 4.350 -0.000 0.000 0.196 108 E C 0.651 177.250 176.600 -0.003 0.000 0.993 108 E CA 1.289 57.702 56.400 0.022 0.000 0.819 108 E CB 0.116 29.837 29.700 0.034 0.000 0.745 108 E HN 0.281 nan 8.360 nan 0.000 0.477 109 K N 0.328 120.628 120.400 -0.168 0.000 2.478 109 K HA 0.200 4.520 4.320 -0.000 0.000 0.205 109 K C -0.082 176.376 176.600 -0.238 0.000 1.033 109 K CA -0.403 55.592 56.287 -0.487 0.000 1.091 109 K CB 0.626 32.711 32.500 -0.692 0.000 0.844 109 K HN -0.078 nan 8.250 nan 0.000 0.507 110 R N 0.895 121.350 120.500 -0.075 0.000 2.389 110 R HA 0.158 4.498 4.340 -0.000 0.000 0.295 110 R C 0.152 176.464 176.300 0.021 0.000 1.075 110 R CA 0.064 56.147 56.100 -0.027 0.000 1.005 110 R CB 0.679 30.971 30.300 -0.013 0.000 0.987 110 R HN 0.243 nan 8.270 nan 0.000 0.452 111 G N 1.494 110.312 108.800 0.030 0.000 3.212 111 G HA2 0.125 4.085 3.960 -0.000 0.000 0.188 111 G HA3 0.125 4.085 3.960 -0.000 0.000 0.188 111 G C -0.282 174.615 174.900 -0.005 0.000 1.254 111 G CA -0.383 44.745 45.100 0.047 0.000 0.957 111 G HN 0.538 nan 8.290 nan 0.000 0.596 112 K N -1.444 118.916 120.400 -0.067 0.000 2.334 112 K HA 0.200 4.519 4.320 -0.000 0.000 0.195 112 K C -0.457 175.944 176.600 -0.333 0.000 1.045 112 K CA 0.128 56.252 56.287 -0.271 0.000 1.004 112 K CB 0.091 32.275 32.500 -0.526 0.000 0.837 112 K HN 0.382 nan 8.250 nan 0.000 0.510 113 Y N 0.037 120.363 120.300 0.044 0.000 2.387 113 Y HA 0.294 4.844 4.550 -0.000 0.000 0.330 113 Y C -0.136 175.810 175.900 0.076 0.000 1.133 113 Y CA -0.934 57.203 58.100 0.062 0.000 1.152 113 Y CB 1.705 40.195 38.460 0.050 0.000 1.215 113 Y HN -0.369 nan 8.280 nan 0.000 0.466 114 V N 3.607 123.696 119.914 0.293 0.000 2.459 114 V HA 0.553 4.673 4.120 -0.000 0.000 0.295 114 V C -0.765 175.511 176.094 0.302 0.000 1.029 114 V CA -0.884 61.557 62.300 0.236 0.000 0.874 114 V CB 1.551 33.485 31.823 0.184 0.000 0.985 114 V HN 0.505 nan 8.190 nan 0.000 0.438 115 V N 3.197 123.272 119.914 0.268 0.000 2.531 115 V HA 0.416 4.536 4.120 -0.000 0.000 0.301 115 V C -0.358 175.954 176.094 0.364 0.000 1.034 115 V CA -0.505 61.989 62.300 0.323 0.000 0.865 115 V CB 1.776 33.763 31.823 0.273 0.000 0.995 115 V HN 0.957 nan 8.190 nan 0.000 0.424 116 C N 6.367 125.898 119.300 0.384 0.000 2.281 116 C HA 0.875 5.335 4.460 -0.000 0.000 0.325 116 C C -0.236 175.001 174.990 0.412 0.000 1.282 116 C CA -0.737 58.467 59.018 0.310 0.000 1.640 116 C CB -0.546 27.386 27.740 0.319 0.000 2.288 116 C HN 0.848 nan 8.230 nan 0.000 0.507 117 F N 0.692 120.763 119.950 0.202 0.000 2.645 117 F HA 0.669 5.196 4.527 0.000 0.000 0.310 117 F C -1.074 174.745 175.800 0.031 0.000 1.102 117 F CA -1.067 57.047 58.000 0.191 0.000 0.952 117 F CB 1.135 40.237 39.000 0.171 0.000 1.326 117 F HN 0.306 nan 8.300 nan 0.000 0.456 118 D N 3.654 124.225 120.400 0.286 0.000 2.461 118 D HA 0.368 5.008 4.640 -0.000 0.000 0.240 118 D C -1.938 174.550 176.300 0.315 0.000 1.094 118 D CA -2.506 51.586 54.000 0.154 0.000 0.868 118 D CB 2.161 43.095 40.800 0.223 0.000 1.062 118 D HN 0.320 nan 8.370 nan 0.000 0.530 119 P HA -0.020 nan 4.420 nan 0.000 0.219 119 P C 0.370 177.808 177.300 0.230 0.000 1.150 119 P CA 0.264 63.563 63.100 0.331 0.000 0.814 119 P CB 0.927 32.824 31.700 0.328 0.000 0.787 120 L N 0.301 121.635 121.223 0.185 0.000 2.490 120 L HA 0.372 4.712 4.340 -0.000 0.000 0.261 120 L C -1.103 175.850 176.870 0.139 0.000 1.232 120 L CA -0.629 54.313 54.840 0.170 0.000 0.892 120 L CB 0.668 42.794 42.059 0.112 0.000 1.085 120 L HN -0.267 nan 8.230 nan 0.000 0.491 121 D N 2.602 123.091 120.400 0.149 0.000 2.312 121 D HA 0.477 5.117 4.640 -0.000 0.000 0.252 121 D C 1.072 177.426 176.300 0.090 0.000 1.150 121 D CA 1.315 55.382 54.000 0.113 0.000 0.870 121 D CB 1.436 42.300 40.800 0.105 0.000 1.153 121 D HN 0.838 nan 8.370 nan 0.000 0.457 122 G N 2.762 111.608 108.800 0.076 0.000 2.176 122 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.232 122 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.232 122 G C 1.126 176.065 174.900 0.064 0.000 0.986 122 G CA 0.707 45.845 45.100 0.063 0.000 0.643 122 G HN 0.623 nan 8.290 nan 0.000 0.522 123 S N 0.878 116.619 115.700 0.068 0.000 2.440 123 S HA -0.110 4.360 4.470 -0.000 0.000 0.238 123 S C 2.567 177.196 174.600 0.048 0.000 1.010 123 S CA 2.028 60.262 58.200 0.057 0.000 0.972 123 S CB -0.544 62.688 63.200 0.052 0.000 0.774 123 S HN 1.839 nan 8.310 nan 0.000 0.501 124 S N 2.987 118.718 115.700 0.051 0.000 2.419 124 S HA -0.102 4.368 4.470 -0.000 0.000 0.235 124 S C 1.499 176.128 174.600 0.049 0.000 1.019 124 S CA 1.056 59.286 58.200 0.050 0.000 0.982 124 S CB -0.688 62.546 63.200 0.058 0.000 0.789 124 S HN 0.605 nan 8.310 nan 0.000 0.490 125 N N 0.947 119.676 118.700 0.049 0.000 2.398 125 N HA 0.266 5.005 4.740 -0.000 0.000 0.188 125 N C 1.397 176.930 175.510 0.039 0.000 1.122 125 N CA 0.228 53.304 53.050 0.044 0.000 0.866 125 N CB -0.203 38.307 38.487 0.039 0.000 0.970 125 N HN 0.456 nan 8.380 nan 0.000 0.462 126 I N 1.426 122.020 120.570 0.039 0.000 2.208 126 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 126 I C 0.879 177.016 176.117 0.033 0.000 1.097 126 I CA 1.423 62.745 61.300 0.036 0.000 1.363 126 I CB 0.079 38.099 38.000 0.034 0.000 1.051 126 I HN -0.047 nan 8.210 nan 0.000 0.413 127 D N 0.173 120.593 120.400 0.033 0.000 2.265 127 D HA -0.205 4.435 4.640 -0.000 0.000 0.208 127 D C 1.921 178.237 176.300 0.028 0.000 0.977 127 D CA 1.408 55.427 54.000 0.032 0.000 0.871 127 D CB -0.480 40.340 40.800 0.034 0.000 0.925 127 D HN 0.567 nan 8.370 nan 0.000 0.485 128 C N -1.269 118.048 119.300 0.028 0.000 2.906 128 C HA 0.414 4.874 4.460 -0.000 0.000 0.274 128 C C 0.828 175.831 174.990 0.023 0.000 1.257 128 C CA -0.604 58.429 59.018 0.025 0.000 1.695 128 C CB -0.662 27.094 27.740 0.026 0.000 1.958 128 C HN 0.175 nan 8.230 nan 0.000 0.619 129 L N 0.161 121.399 121.223 0.025 0.000 4.351 129 L HA -0.130 4.210 4.340 -0.000 0.000 0.410 129 L C 1.075 177.961 176.870 0.027 0.000 1.150 129 L CA 0.577 55.432 54.840 0.025 0.000 0.961 129 L CB -2.559 39.512 42.059 0.019 0.000 2.130 129 L HN 0.767 nan 8.230 nan 0.000 0.787 130 A N -0.415 122.421 122.820 0.026 0.000 2.520 130 A HA 0.427 4.747 4.320 -0.000 0.000 0.235 130 A C 1.188 178.790 177.584 0.030 0.000 1.065 130 A CA 0.843 52.892 52.037 0.021 0.000 0.764 130 A CB 0.127 19.135 19.000 0.014 0.000 1.002 130 A HN 0.398 nan 8.150 nan 0.000 0.502 131 S N 0.519 116.231 115.700 0.020 0.000 2.558 131 S HA 0.319 4.788 4.470 -0.000 0.000 0.293 131 S C 0.383 175.005 174.600 0.037 0.000 1.292 131 S CA 0.793 59.011 58.200 0.029 0.000 1.063 131 S CB -0.421 62.774 63.200 -0.008 0.000 0.831 131 S HN 0.677 nan 8.310 nan 0.000 0.499 132 I N -0.970 119.658 120.570 0.098 0.000 3.264 132 I HA 1.039 5.209 4.170 -0.000 0.000 0.315 132 I C 0.164 176.374 176.117 0.155 0.000 1.154 132 I CA -1.252 60.123 61.300 0.124 0.000 0.962 132 I CB 2.052 40.148 38.000 0.160 0.000 1.265 132 I HN 0.667 nan 8.210 nan 0.000 0.463 133 G N 0.317 109.203 108.800 0.142 0.000 2.645 133 G HA2 0.636 4.596 3.960 -0.000 0.000 0.292 133 G HA3 0.636 4.596 3.960 -0.000 0.000 0.292 133 G C -1.729 173.269 174.900 0.165 0.000 1.415 133 G CA -0.495 44.600 45.100 -0.007 0.000 0.785 133 G HN 0.673 nan 8.290 nan 0.000 0.483 134 T N 0.381 115.008 114.554 0.122 0.000 2.861 134 T HA 0.671 5.021 4.350 -0.000 0.000 0.287 134 T C -0.572 174.283 174.700 0.259 0.000 1.003 134 T CA -0.152 62.101 62.100 0.255 0.000 0.977 134 T CB 1.271 70.332 68.868 0.322 0.000 0.996 134 T HN 0.441 nan 8.240 nan 0.000 0.448 135 I N 3.735 124.487 120.570 0.304 0.000 2.582 135 I HA 0.706 4.876 4.170 -0.000 0.000 0.292 135 I C -1.113 175.226 176.117 0.370 0.000 1.066 135 I CA -1.190 60.260 61.300 0.250 0.000 1.053 135 I CB 1.845 39.955 38.000 0.182 0.000 1.241 135 I HN 0.676 nan 8.210 nan 0.000 0.421 136 F N 3.498 123.555 119.950 0.179 0.000 2.631 136 F HA 0.949 5.476 4.527 -0.000 0.000 0.308 136 F C -1.100 174.760 175.800 0.100 0.000 1.097 136 F CA -0.979 57.131 58.000 0.183 0.000 0.952 136 F CB 1.534 40.613 39.000 0.131 0.000 1.307 136 F HN 0.443 nan 8.300 nan 0.000 0.450 137 A N 2.983 125.940 122.820 0.228 0.000 2.422 137 A HA 0.854 5.174 4.320 -0.000 0.000 0.302 137 A C -1.489 176.167 177.584 0.120 0.000 1.041 137 A CA -0.775 51.278 52.037 0.026 0.000 0.708 137 A CB 1.238 20.247 19.000 0.015 0.000 1.257 137 A HN 0.801 nan 8.150 nan 0.000 0.414 138 I N 1.868 122.388 120.570 -0.084 0.000 2.433 138 I HA 0.485 4.655 4.170 -0.000 0.000 0.292 138 I C -1.158 174.828 176.117 -0.218 0.000 1.001 138 I CA -0.437 60.862 61.300 -0.001 0.000 1.119 138 I CB 1.520 39.513 38.000 -0.012 0.000 1.289 138 I HN 0.688 nan 8.210 nan 0.000 0.438 139 Y N 3.876 124.259 120.300 0.139 0.000 2.562 139 Y HA 0.564 5.114 4.550 -0.000 0.000 0.343 139 Y C 0.095 176.128 175.900 0.223 0.000 1.025 139 Y CA -0.933 57.247 58.100 0.134 0.000 1.082 139 Y CB 1.579 40.080 38.460 0.069 0.000 1.264 139 Y HN 0.419 nan 8.280 nan 0.000 0.478 140 R N 2.083 122.759 120.500 0.293 0.000 2.349 140 R HA 0.235 4.575 4.340 -0.000 0.000 0.299 140 R C -0.532 175.790 176.300 0.036 0.000 1.027 140 R CA -0.791 55.336 56.100 0.045 0.000 0.958 140 R CB 0.804 31.082 30.300 -0.036 0.000 1.047 140 R HN 0.702 nan 8.270 nan 0.000 0.468 141 K N 3.343 123.716 120.400 -0.045 0.000 2.363 141 K HA 0.031 4.350 4.320 -0.000 0.000 0.289 141 K C -0.889 175.687 176.600 -0.040 0.000 1.063 141 K CA 0.043 56.314 56.287 -0.028 0.000 0.967 141 K CB 0.408 32.884 32.500 -0.039 0.000 0.987 141 K HN 0.648 nan 8.250 nan 0.000 0.473 142 T N 0.990 115.536 114.554 -0.014 0.000 2.797 142 T HA 0.550 4.900 4.350 -0.000 0.000 0.279 142 T C -0.414 174.277 174.700 -0.014 0.000 0.991 142 T CA -0.414 61.678 62.100 -0.012 0.000 0.979 142 T CB 1.413 70.285 68.868 0.007 0.000 0.943 142 T HN 0.756 nan 8.240 nan 0.000 0.444 146 E N 0.527 120.720 120.200 -0.012 0.000 2.413 146 E HA 0.250 4.600 4.350 -0.000 0.000 0.263 146 E C -1.868 174.725 176.600 -0.013 0.000 1.015 146 E CA -0.893 55.500 56.400 -0.011 0.000 0.916 146 E CB 0.145 29.840 29.700 -0.009 0.000 0.947 146 E HN 0.289 nan 8.360 nan 0.000 0.440 147 P HA 0.015 nan 4.420 nan 0.000 0.271 147 P C -0.597 176.695 177.300 -0.013 0.000 1.216 147 P CA 0.024 63.117 63.100 -0.013 0.000 0.776 147 P CB 0.807 32.502 31.700 -0.009 0.000 0.881 148 S N 0.257 115.946 115.700 -0.017 0.000 2.688 148 S HA 0.234 4.704 4.470 -0.000 0.000 0.275 148 S C 1.092 175.675 174.600 -0.028 0.000 1.175 148 S CA -0.569 57.619 58.200 -0.020 0.000 0.818 148 S CB 1.065 64.252 63.200 -0.021 0.000 1.157 148 S HN 0.470 nan 8.310 nan 0.000 0.482 149 E N 0.881 121.062 120.200 -0.033 0.000 2.209 149 E HA -0.180 4.170 4.350 -0.000 0.000 0.196 149 E C 1.349 177.913 176.600 -0.060 0.000 0.993 149 E CA 1.107 57.479 56.400 -0.048 0.000 0.819 149 E CB -0.487 29.182 29.700 -0.052 0.000 0.745 149 E HN 0.611 nan 8.360 nan 0.000 0.477 150 K N 0.704 121.073 120.400 -0.051 0.000 2.152 150 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 150 K C 1.572 178.128 176.600 -0.073 0.000 1.048 150 K CA 1.514 57.766 56.287 -0.058 0.000 0.933 150 K CB -0.105 32.369 32.500 -0.043 0.000 0.721 150 K HN 0.258 nan 8.250 nan 0.000 0.447 151 D N 0.579 120.941 120.400 -0.063 0.000 2.309 151 D HA -0.111 4.529 4.640 -0.000 0.000 0.212 151 D C 1.408 177.636 176.300 -0.121 0.000 0.968 151 D CA 0.831 54.790 54.000 -0.069 0.000 0.882 151 D CB 0.126 40.905 40.800 -0.035 0.000 0.918 151 D HN 0.228 nan 8.370 nan 0.000 0.503 152 A N 0.050 122.793 122.820 -0.128 0.000 2.275 152 A HA 0.143 4.463 4.320 -0.000 0.000 0.212 152 A C 1.486 178.918 177.584 -0.254 0.000 1.201 152 A CA -0.101 51.822 52.037 -0.190 0.000 0.843 152 A CB -0.056 18.882 19.000 -0.104 0.000 0.873 152 A HN 0.137 nan 8.150 nan 0.000 0.492 153 L N 0.658 121.758 121.223 -0.205 0.000 3.036 153 L HA 0.194 4.533 4.340 -0.000 0.000 0.237 153 L C 0.017 176.773 176.870 -0.190 0.000 1.319 153 L CA -0.114 54.621 54.840 -0.175 0.000 1.112 153 L CB -0.079 41.912 42.059 -0.112 0.000 1.480 153 L HN 0.409 nan 8.230 nan 0.000 0.506 154 Q N 0.325 119.935 119.800 -0.317 0.000 2.230 154 Q HA 0.275 4.615 4.340 -0.000 0.000 0.248 154 Q C 0.050 175.951 176.000 -0.164 0.000 0.915 154 Q CA -0.673 54.981 55.803 -0.250 0.000 0.900 154 Q CB 2.464 30.988 28.738 -0.358 0.000 1.229 154 Q HN 0.521 nan 8.270 nan 0.000 0.439 155 C N -0.140 119.147 119.300 -0.022 0.000 2.657 155 C HA 0.391 4.851 4.460 -0.000 0.000 0.404 155 C C 1.867 176.966 174.990 0.182 0.000 1.291 155 C CA -0.161 58.887 59.018 0.049 0.000 2.218 155 C CB -0.374 27.393 27.740 0.046 0.000 2.687 155 C HN 1.040 nan 8.230 nan 0.000 0.634 156 G N 1.519 110.430 108.800 0.185 0.000 2.479 156 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.220 156 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.220 156 G C 1.619 176.631 174.900 0.187 0.000 1.115 156 G CA 0.265 45.502 45.100 0.228 0.000 0.757 156 G HN 0.809 nan 8.290 nan 0.000 0.560 157 R N 0.516 121.113 120.500 0.162 0.000 2.200 157 R HA -0.049 4.291 4.340 -0.000 0.000 0.234 157 R C 1.518 177.903 176.300 0.142 0.000 1.127 157 R CA 0.964 57.150 56.100 0.144 0.000 0.989 157 R CB -0.803 29.561 30.300 0.107 0.000 0.869 157 R HN 0.521 nan 8.270 nan 0.000 0.459 158 N N -0.086 118.727 118.700 0.189 0.000 2.336 158 N HA 0.120 4.860 4.740 -0.000 0.000 0.189 158 N C 0.005 175.544 175.510 0.048 0.000 1.113 158 N CA -0.214 52.952 53.050 0.193 0.000 0.858 158 N CB 0.290 38.953 38.487 0.293 0.000 0.970 158 N HN 0.075 nan 8.380 nan 0.000 0.471 159 I N 1.472 121.907 120.570 -0.225 0.000 2.752 159 I HA -0.114 4.056 4.170 -0.000 0.000 0.289 159 I C 1.635 177.507 176.117 -0.407 0.000 1.197 159 I CA -0.115 60.760 61.300 -0.709 0.000 1.432 159 I CB 0.878 38.276 38.000 -1.004 0.000 1.359 159 I HN 0.041 nan 8.210 nan 0.000 0.571 160 V N 3.900 123.607 119.914 -0.345 0.000 2.685 160 V HA 0.444 4.564 4.120 -0.000 0.000 0.244 160 V C 0.716 176.718 176.094 -0.153 0.000 1.054 160 V CA 0.917 63.140 62.300 -0.128 0.000 1.076 160 V CB -0.008 31.831 31.823 0.026 0.000 0.725 160 V HN 0.768 nan 8.190 nan 0.000 0.467 161 A N -0.734 121.924 122.820 -0.270 0.000 2.589 161 A HA 0.968 5.288 4.320 -0.000 0.000 0.296 161 A C -0.682 176.743 177.584 -0.267 0.000 1.062 161 A CA -0.045 51.889 52.037 -0.170 0.000 0.686 161 A CB 1.482 20.453 19.000 -0.047 0.000 1.282 161 A HN 1.823 nan 8.150 nan 0.000 0.404 162 A N -0.107 122.584 122.820 -0.215 0.000 2.612 162 A HA 1.006 5.326 4.320 -0.000 0.000 0.293 162 A C -0.199 177.080 177.584 -0.508 0.000 1.075 162 A CA 0.025 51.823 52.037 -0.399 0.000 0.680 162 A CB 1.230 19.996 19.000 -0.390 0.000 1.279 162 A HN 2.655 nan 8.150 nan 0.000 0.411 163 G N -1.038 107.086 108.800 -1.127 0.000 2.495 163 G HA2 0.738 4.698 3.960 -0.000 0.000 0.294 163 G HA3 0.738 4.698 3.960 -0.000 0.000 0.294 163 G C -1.614 172.845 174.900 -0.735 0.000 1.397 163 G CA 0.222 44.791 45.100 -0.883 0.000 0.790 163 G HN 2.104 nan 8.290 nan 0.000 0.486 164 Y N -2.185 117.938 120.300 -0.294 0.000 2.597 164 Y HA 0.873 5.423 4.550 -0.000 0.000 0.340 164 Y C -0.322 175.518 175.900 -0.100 0.000 1.097 164 Y CA -1.710 56.306 58.100 -0.140 0.000 1.037 164 Y CB 1.390 39.771 38.460 -0.132 0.000 1.305 164 Y HN 1.172 nan 8.280 nan 0.000 0.463 165 A N 2.556 125.446 122.820 0.116 0.000 2.331 165 A HA 0.729 5.049 4.320 -0.000 0.000 0.320 165 A C -1.994 175.396 177.584 -0.324 0.000 1.138 165 A CA -0.706 51.250 52.037 -0.135 0.000 0.790 165 A CB 1.303 20.181 19.000 -0.204 0.000 1.206 165 A HN 0.874 nan 8.150 nan 0.000 0.470 166 L N 2.831 123.858 121.223 -0.326 0.000 2.298 166 L HA 0.606 4.946 4.340 -0.000 0.000 0.284 166 L C -1.620 175.020 176.870 -0.384 0.000 1.013 166 L CA -0.407 54.226 54.840 -0.346 0.000 0.824 166 L CB 0.619 42.538 42.059 -0.235 0.000 1.221 166 L HN 0.563 nan 8.230 nan 0.000 0.418 167 Y N 5.318 125.639 120.300 0.034 0.000 2.802 167 Y HA 0.642 5.192 4.550 -0.000 0.000 0.330 167 Y C 0.960 176.867 175.900 0.011 0.000 1.193 167 Y CA -0.195 57.924 58.100 0.032 0.000 1.427 167 Y CB 0.286 38.769 38.460 0.037 0.000 1.357 167 Y HN 0.706 nan 8.280 nan 0.000 0.501 168 G N 0.380 109.226 108.800 0.077 0.000 3.194 168 G HA2 0.175 4.135 3.960 -0.000 0.000 0.160 168 G HA3 0.175 4.135 3.960 -0.000 0.000 0.160 168 G C 1.017 175.947 174.900 0.049 0.000 1.267 168 G CA -0.056 45.071 45.100 0.044 0.000 0.962 168 G HN 0.400 nan 8.290 nan 0.000 0.612 169 S N -0.583 115.136 115.700 0.032 0.000 2.399 169 S HA 0.299 4.768 4.470 -0.000 0.000 0.231 169 S C 1.050 175.670 174.600 0.034 0.000 1.022 169 S CA 1.262 59.480 58.200 0.031 0.000 0.983 169 S CB -0.328 62.888 63.200 0.026 0.000 0.803 169 S HN 1.245 nan 8.310 nan 0.000 0.480 170 A N 0.311 123.151 122.820 0.035 0.000 2.486 170 A HA 0.719 5.039 4.320 -0.000 0.000 0.289 170 A C -0.448 177.171 177.584 0.058 0.000 1.176 170 A CA -0.720 51.342 52.037 0.041 0.000 0.757 170 A CB 1.056 20.074 19.000 0.031 0.000 1.337 170 A HN 0.160 nan 8.150 nan 0.000 0.423 171 T N 1.315 115.920 114.554 0.084 0.000 2.744 171 T HA 0.530 4.880 4.350 -0.000 0.000 0.291 171 T C -0.534 174.264 174.700 0.163 0.000 0.957 171 T CA 0.109 62.291 62.100 0.136 0.000 1.002 171 T CB 0.155 69.158 68.868 0.225 0.000 0.919 171 T HN 0.611 nan 8.240 nan 0.000 0.468 172 L N 3.911 125.185 121.223 0.086 0.000 2.370 172 L HA 0.860 5.200 4.340 -0.000 0.000 0.266 172 L C -1.409 175.456 176.870 -0.009 0.000 1.002 172 L CA -0.817 54.067 54.840 0.074 0.000 0.818 172 L CB 1.704 43.711 42.059 -0.085 0.000 1.325 172 L HN 0.354 nan 8.230 nan 0.000 0.418 173 V N 3.629 123.509 119.914 -0.055 0.000 2.495 173 V HA 0.736 4.856 4.120 -0.000 0.000 0.298 173 V C 0.064 176.043 176.094 -0.191 0.000 1.031 173 V CA -0.372 61.796 62.300 -0.220 0.000 0.871 173 V CB 1.599 33.128 31.823 -0.490 0.000 0.988 173 V HN 0.885 nan 8.190 nan 0.000 0.432 174 A N 5.496 128.024 122.820 -0.487 0.000 2.276 174 A HA 0.858 5.178 4.320 -0.000 0.000 0.316 174 A C -1.050 176.314 177.584 -0.366 0.000 1.229 174 A CA -0.349 51.379 52.037 -0.514 0.000 0.851 174 A CB 0.831 19.204 19.000 -1.046 0.000 1.165 174 A HN 0.793 nan 8.150 nan 0.000 0.513 175 L N 2.314 123.472 121.223 -0.108 0.000 2.408 175 L HA 0.800 5.139 4.340 -0.000 0.000 0.268 175 L C -0.343 176.552 176.870 0.042 0.000 0.986 175 L CA 0.114 54.938 54.840 -0.027 0.000 0.820 175 L CB 2.291 44.385 42.059 0.057 0.000 1.303 175 L HN 0.625 nan 8.230 nan 0.000 0.411 176 S N 0.909 116.648 115.700 0.066 0.000 2.547 176 S HA 0.649 5.119 4.470 -0.000 0.000 0.281 176 S C 0.121 174.835 174.600 0.190 0.000 1.118 176 S CA 0.199 58.477 58.200 0.130 0.000 0.947 176 S CB 1.385 64.653 63.200 0.112 0.000 1.053 176 S HN 0.841 nan 8.310 nan 0.000 0.482 177 T N 0.330 114.979 114.554 0.158 0.000 3.182 177 T HA 0.520 4.870 4.350 -0.000 0.000 0.277 177 T C 1.153 175.943 174.700 0.151 0.000 1.013 177 T CA 0.388 62.567 62.100 0.132 0.000 0.900 177 T CB 0.205 69.120 68.868 0.077 0.000 1.098 177 T HN 1.631 nan 8.240 nan 0.000 0.543 178 G N 1.424 110.326 108.800 0.170 0.000 2.192 178 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.193 178 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.193 178 G C 0.117 175.035 174.900 0.031 0.000 0.999 178 G CA -0.253 44.917 45.100 0.117 0.000 0.659 178 G HN 0.520 nan 8.290 nan 0.000 0.503 179 Q N 0.205 120.025 119.800 0.033 0.000 2.233 179 Q HA 0.566 4.906 4.340 -0.000 0.000 0.340 179 Q C 0.842 176.850 176.000 0.012 0.000 0.899 179 Q CA 0.754 56.569 55.803 0.020 0.000 1.139 179 Q CB 0.971 29.730 28.738 0.035 0.000 1.273 179 Q HN 1.797 nan 8.270 nan 0.000 0.431 180 G N -1.002 107.783 108.800 -0.025 0.000 2.631 180 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.504 180 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.504 180 G C -1.234 173.651 174.900 -0.024 0.000 1.306 180 G CA -0.774 44.305 45.100 -0.035 0.000 0.897 180 G HN 0.155 nan 8.290 nan 0.000 0.520 181 V N 1.571 121.463 119.914 -0.037 0.000 2.448 181 V HA 0.581 4.701 4.120 -0.000 0.000 0.295 181 V C -0.784 175.273 176.094 -0.062 0.000 1.025 181 V CA -0.750 61.524 62.300 -0.044 0.000 0.859 181 V CB 1.753 33.539 31.823 -0.062 0.000 0.988 181 V HN 0.708 nan 8.190 nan 0.000 0.431 182 D N 4.625 124.989 120.400 -0.060 0.000 2.248 182 D HA 0.620 5.260 4.640 -0.000 0.000 0.246 182 D C -0.614 175.500 176.300 -0.311 0.000 1.027 182 D CA -0.252 53.616 54.000 -0.221 0.000 0.853 182 D CB 2.706 43.357 40.800 -0.249 0.000 1.243 182 D HN 0.295 nan 8.370 nan 0.000 0.462 183 L N 1.532 122.460 121.223 -0.492 0.000 2.322 183 L HA 0.543 4.883 4.340 -0.000 0.000 0.281 183 L C -0.713 175.767 176.870 -0.651 0.000 1.014 183 L CA -0.822 53.800 54.840 -0.364 0.000 0.815 183 L CB 0.838 42.802 42.059 -0.157 0.000 1.247 183 L HN 0.174 nan 8.230 nan 0.000 0.421 184 F N 2.337 122.222 119.950 -0.109 0.000 2.540 184 F HA 0.600 5.127 4.527 -0.000 0.000 0.317 184 F C 0.049 175.921 175.800 0.120 0.000 1.104 184 F CA -0.624 57.362 58.000 -0.023 0.000 0.913 184 F CB 2.060 41.017 39.000 -0.072 0.000 1.170 184 F HN 0.249 nan 8.300 nan 0.000 0.450 185 M N 3.651 123.440 119.600 0.315 0.000 2.364 185 M HA 0.369 4.849 4.480 -0.000 0.000 0.334 185 M C -1.109 175.310 176.300 0.199 0.000 1.107 185 M CA -1.139 54.313 55.300 0.253 0.000 0.988 185 M CB 2.313 34.975 32.600 0.103 0.000 1.673 185 M HN 0.450 nan 8.290 nan 0.000 0.441 186 L N 3.488 124.716 121.223 0.009 0.000 2.361 186 L HA 0.179 4.518 4.340 -0.000 0.000 0.278 186 L C -0.268 176.493 176.870 -0.182 0.000 1.113 186 L CA 0.436 55.024 54.840 -0.420 0.000 0.849 186 L CB 0.138 41.831 42.059 -0.611 0.000 1.155 186 L HN 0.491 nan 8.230 nan 0.000 0.452 187 D N 7.255 127.559 120.400 -0.160 0.000 2.380 187 D HA 0.269 4.909 4.640 -0.000 0.000 0.230 187 D C -1.948 174.285 176.300 -0.112 0.000 1.154 187 D CA -2.093 51.853 54.000 -0.090 0.000 0.859 187 D CB 1.665 42.435 40.800 -0.050 0.000 1.045 187 D HN 0.374 nan 8.370 nan 0.000 0.495 188 P HA -0.012 nan 4.420 nan 0.000 0.221 188 P C 0.964 178.229 177.300 -0.059 0.000 1.150 188 P CA 0.669 63.720 63.100 -0.082 0.000 0.800 188 P CB 0.271 31.937 31.700 -0.056 0.000 0.787 189 A N -0.735 122.059 122.820 -0.044 0.000 1.969 189 A HA -0.120 4.199 4.320 -0.000 0.000 0.218 189 A C 2.029 179.593 177.584 -0.033 0.000 1.169 189 A CA 1.284 53.301 52.037 -0.032 0.000 0.635 189 A CB -1.324 17.663 19.000 -0.022 0.000 0.810 189 A HN 0.189 nan 8.150 nan 0.000 0.445 190 L N -1.663 119.535 121.223 -0.042 0.000 2.298 190 L HA 0.357 4.697 4.340 -0.000 0.000 0.209 190 L C 1.520 178.361 176.870 -0.048 0.000 1.084 190 L CA 1.742 56.560 54.840 -0.036 0.000 0.816 190 L CB -0.246 41.795 42.059 -0.030 0.000 0.967 190 L HN 0.712 nan 8.230 nan 0.000 0.460 191 G N -0.027 108.726 108.800 -0.078 0.000 2.160 191 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.244 191 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.244 191 G C 0.069 174.902 174.900 -0.112 0.000 1.022 191 G CA 0.386 45.429 45.100 -0.096 0.000 0.741 191 G HN 0.394 nan 8.290 nan 0.000 0.508 192 E N -1.201 118.921 120.200 -0.130 0.000 2.367 192 E HA 0.573 4.923 4.350 -0.000 0.000 0.273 192 E C -0.671 175.841 176.600 -0.146 0.000 0.903 192 E CA -0.890 55.460 56.400 -0.084 0.000 0.764 192 E CB 1.293 30.995 29.700 0.003 0.000 1.252 192 E HN 0.039 nan 8.360 nan 0.000 0.446 193 F N 0.720 120.677 119.950 0.012 0.000 2.412 193 F HA 0.206 4.733 4.527 -0.000 0.000 0.348 193 F C 0.510 176.373 175.800 0.106 0.000 1.102 193 F CA -0.325 57.704 58.000 0.048 0.000 1.196 193 F CB 0.871 39.867 39.000 -0.006 0.000 1.144 193 F HN -0.002 nan 8.300 nan 0.000 0.541 194 V N 5.113 125.217 119.914 0.317 0.000 2.495 194 V HA 0.242 4.362 4.120 -0.000 0.000 0.298 194 V C -0.399 175.830 176.094 0.224 0.000 1.031 194 V CA -1.059 61.373 62.300 0.221 0.000 0.871 194 V CB 1.724 33.609 31.823 0.103 0.000 0.988 194 V HN 0.500 nan 8.190 nan 0.000 0.432 195 L N 6.389 127.695 121.223 0.138 0.000 2.534 195 L HA 0.162 4.502 4.340 -0.000 0.000 0.271 195 L C 0.919 177.658 176.870 -0.218 0.000 1.178 195 L CA 0.912 55.586 54.840 -0.275 0.000 0.907 195 L CB 1.151 43.020 42.059 -0.318 0.000 1.164 195 L HN 0.641 nan 8.230 nan 0.000 0.482 196 V N 0.792 120.533 119.914 -0.289 0.000 3.572 196 V HA 0.462 4.582 4.120 -0.000 0.000 0.260 196 V C 0.439 176.426 176.094 -0.179 0.000 1.324 196 V CA 0.019 62.221 62.300 -0.163 0.000 1.068 196 V CB -0.085 31.686 31.823 -0.086 0.000 0.837 196 V HN 0.810 nan 8.190 nan 0.000 0.450 197 E N 0.827 120.862 120.200 -0.275 0.000 2.343 197 E HA 0.405 4.755 4.350 -0.000 0.000 0.286 197 E C -1.456 174.978 176.600 -0.277 0.000 0.915 197 E CA -0.519 55.756 56.400 -0.209 0.000 0.784 197 E CB 2.421 32.039 29.700 -0.137 0.000 1.251 197 E HN 0.399 nan 8.360 nan 0.000 0.407 198 K N 3.039 123.322 120.400 -0.195 0.000 2.182 198 K HA 0.204 4.524 4.320 -0.000 0.000 0.262 198 K C -0.769 175.779 176.600 -0.087 0.000 0.957 198 K CA -0.237 55.953 56.287 -0.163 0.000 0.842 198 K CB 0.912 33.355 32.500 -0.095 0.000 1.099 198 K HN 0.531 nan 8.250 nan 0.000 0.438 199 D N 2.238 122.600 120.400 -0.064 0.000 2.705 199 D HA -0.158 4.482 4.640 -0.000 0.000 0.240 199 D C -0.468 175.805 176.300 -0.045 0.000 1.137 199 D CA 0.964 54.943 54.000 -0.035 0.000 0.677 199 D CB -0.855 39.938 40.800 -0.012 0.000 1.049 199 D HN 0.326 nan 8.370 nan 0.000 0.427 200 V N -0.874 119.003 119.914 -0.061 0.000 2.599 200 V HA 0.358 4.477 4.120 -0.000 0.000 0.300 200 V C 0.409 176.479 176.094 -0.040 0.000 1.034 200 V CA -0.041 62.226 62.300 -0.054 0.000 1.115 200 V CB 1.331 33.115 31.823 -0.064 0.000 0.934 200 V HN 0.112 nan 8.190 nan 0.000 0.485 201 K N 5.538 125.920 120.400 -0.030 0.000 2.345 201 K HA 0.544 4.864 4.320 -0.000 0.000 0.255 201 K C -0.460 176.131 176.600 -0.014 0.000 0.934 201 K CA -0.779 55.495 56.287 -0.021 0.000 0.801 201 K CB 2.555 35.046 32.500 -0.015 0.000 1.137 201 K HN 0.924 nan 8.250 nan 0.000 0.424 202 I N 2.353 122.918 120.570 -0.009 0.000 2.634 202 I HA -0.016 4.154 4.170 -0.000 0.000 0.284 202 I C 0.460 176.584 176.117 0.012 0.000 1.124 202 I CA -0.039 61.263 61.300 0.002 0.000 1.417 202 I CB 0.561 38.567 38.000 0.009 0.000 1.396 202 I HN 0.336 nan 8.210 nan 0.000 0.571 203 K N 6.366 126.778 120.400 0.020 0.000 2.469 203 K HA -0.019 4.300 4.320 -0.000 0.000 0.274 203 K C 0.803 177.422 176.600 0.031 0.000 0.983 203 K CA -0.336 55.965 56.287 0.023 0.000 0.974 203 K CB 0.501 33.015 32.500 0.023 0.000 0.913 203 K HN 0.492 nan 8.250 nan 0.000 0.493 204 K N 1.814 122.231 120.400 0.029 0.000 2.148 204 K HA -0.075 4.245 4.320 -0.000 0.000 0.204 204 K C 0.522 177.156 176.600 0.057 0.000 1.050 204 K CA 1.259 57.569 56.287 0.038 0.000 0.942 204 K CB 0.054 32.573 32.500 0.032 0.000 0.724 204 K HN 0.433 nan 8.250 nan 0.000 0.446 205 K N -0.337 120.096 120.400 0.054 0.000 2.501 205 K HA 0.395 4.715 4.320 -0.000 0.000 0.252 205 K C -0.604 176.021 176.600 0.042 0.000 0.934 205 K CA -0.466 55.869 56.287 0.079 0.000 0.797 205 K CB 2.047 34.599 32.500 0.086 0.000 1.270 205 K HN 0.066 nan 8.250 nan 0.000 0.431 206 G N 1.438 110.270 108.800 0.052 0.000 2.887 206 G HA2 0.410 4.370 3.960 -0.000 0.000 0.277 206 G HA3 0.410 4.370 3.960 -0.000 0.000 0.277 206 G C -0.559 174.126 174.900 -0.357 0.000 1.346 206 G CA -0.498 44.568 45.100 -0.056 0.000 1.058 206 G HN 0.577 nan 8.290 nan 0.000 0.535 207 K N -0.603 119.502 120.400 -0.492 0.000 2.644 207 K HA 0.276 4.596 4.320 -0.000 0.000 0.198 207 K C -0.771 175.510 176.600 -0.532 0.000 1.113 207 K CA -0.177 55.516 56.287 -0.991 0.000 1.073 207 K CB 0.895 33.083 32.500 -0.520 0.000 0.811 207 K HN 0.138 nan 8.250 nan 0.000 0.508 208 I N 1.717 122.203 120.570 -0.140 0.000 2.545 208 I HA 0.275 4.445 4.170 -0.000 0.000 0.292 208 I C -0.563 175.808 176.117 0.423 0.000 1.040 208 I CA -1.171 60.225 61.300 0.159 0.000 1.068 208 I CB 1.205 39.265 38.000 0.101 0.000 1.251 208 I HN 0.080 nan 8.210 nan 0.000 0.424 209 Y N 2.823 123.324 120.300 0.334 0.000 2.429 209 Y HA 0.753 5.303 4.550 -0.000 0.000 0.342 209 Y C -0.357 175.680 175.900 0.229 0.000 1.004 209 Y CA -1.050 57.227 58.100 0.295 0.000 1.075 209 Y CB 1.847 40.464 38.460 0.261 0.000 1.214 209 Y HN 0.470 nan 8.280 nan 0.000 0.455 210 S N 6.525 122.338 115.700 0.188 0.000 2.746 210 S HA 0.732 5.202 4.470 -0.000 0.000 0.273 210 S C -1.311 173.384 174.600 0.157 0.000 1.172 210 S CA -0.589 57.741 58.200 0.216 0.000 1.116 210 S CB -0.257 63.214 63.200 0.452 0.000 1.057 210 S HN 1.013 nan 8.310 nan 0.000 0.483 211 L N 2.162 123.338 121.223 -0.078 0.000 2.720 211 L HA 0.726 5.066 4.340 -0.000 0.000 0.261 211 L C -1.179 175.115 176.870 -0.960 0.000 1.046 211 L CA -1.156 53.389 54.840 -0.491 0.000 0.886 211 L CB 1.511 43.408 42.059 -0.270 0.000 1.493 211 L HN 0.414 nan 8.230 nan 0.000 0.407 212 N N 1.133 119.157 118.700 -1.128 0.000 2.415 212 N HA 0.146 4.886 4.740 -0.000 0.000 0.250 212 N C 0.231 175.599 175.510 -0.237 0.000 1.127 212 N CA 0.141 52.726 53.050 -0.775 0.000 0.945 212 N CB 0.689 38.872 38.487 -0.508 0.000 1.196 212 N HN 0.779 nan 8.380 nan 0.000 0.499 213 E N 1.474 121.584 120.200 -0.150 0.000 2.511 213 E HA -0.026 4.324 4.350 -0.000 0.000 0.196 213 E C 1.322 177.798 176.600 -0.208 0.000 1.066 213 E CA 0.124 56.513 56.400 -0.019 0.000 0.871 213 E CB 0.198 29.937 29.700 0.064 0.000 0.863 213 E HN 0.691 nan 8.360 nan 0.000 0.520 214 G N 0.230 108.845 108.800 -0.308 0.000 2.625 214 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.214 214 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.214 214 G C 0.675 175.268 174.900 -0.512 0.000 1.132 214 G CA 0.235 45.096 45.100 -0.399 0.000 0.782 214 G HN 0.249 nan 8.290 nan 0.000 0.538 215 Y N 0.370 120.494 120.300 -0.293 0.000 2.532 215 Y HA 0.478 5.028 4.550 -0.000 0.000 0.283 215 Y C 2.367 177.649 175.900 -1.030 0.000 1.181 215 Y CA -0.672 57.218 58.100 -0.350 0.000 1.256 215 Y CB -0.108 38.325 38.460 -0.045 0.000 1.112 215 Y HN 0.187 nan 8.280 nan 0.000 0.521 216 A N 0.825 123.019 122.820 -1.044 0.000 1.948 216 A HA -0.305 4.015 4.320 -0.000 0.000 0.220 216 A C 2.307 179.486 177.584 -0.675 0.000 1.177 216 A CA 2.079 53.434 52.037 -1.137 0.000 0.636 216 A CB -0.444 18.294 19.000 -0.438 0.000 0.815 216 A HN 0.470 nan 8.150 nan 0.000 0.449 217 K N -1.972 118.056 120.400 -0.620 0.000 2.280 217 K HA -0.160 4.160 4.320 -0.000 0.000 0.202 217 K C 0.811 177.118 176.600 -0.488 0.000 1.047 217 K CA 1.491 57.424 56.287 -0.590 0.000 0.942 217 K CB -0.190 31.815 32.500 -0.824 0.000 0.739 217 K HN 0.594 nan 8.250 nan 0.000 0.457 218 Y N -0.887 119.344 120.300 -0.115 0.000 2.467 218 Y HA 0.222 4.772 4.550 -0.000 0.000 0.250 218 Y C -0.008 175.967 175.900 0.125 0.000 1.155 218 Y CA -1.036 57.067 58.100 0.004 0.000 1.249 218 Y CB 0.076 38.555 38.460 0.032 0.000 1.146 218 Y HN -0.176 nan 8.280 nan 0.000 0.524 219 F N 2.484 122.518 119.950 0.141 0.000 2.506 219 F HA 0.122 4.649 4.527 -0.000 0.000 0.351 219 F C 0.952 176.798 175.800 0.077 0.000 1.136 219 F CA -1.439 56.621 58.000 0.100 0.000 1.298 219 F CB 0.054 39.097 39.000 0.072 0.000 1.145 219 F HN 0.146 nan 8.300 nan 0.000 0.593 220 D N 0.918 121.475 120.400 0.261 0.000 2.371 220 D HA 0.277 4.917 4.640 -0.000 0.000 0.242 220 D C 0.905 177.269 176.300 0.108 0.000 1.218 220 D CA -0.043 54.040 54.000 0.138 0.000 0.945 220 D CB 0.231 41.077 40.800 0.078 0.000 1.137 220 D HN 0.476 nan 8.370 nan 0.000 0.464 221 A N 0.649 123.503 122.820 0.056 0.000 1.940 221 A HA -0.014 4.306 4.320 -0.000 0.000 0.219 221 A C 2.198 179.778 177.584 -0.007 0.000 1.176 221 A CA 2.536 54.590 52.037 0.029 0.000 0.631 221 A CB -1.319 17.685 19.000 0.008 0.000 0.814 221 A HN 0.730 nan 8.150 nan 0.000 0.446 222 A N -0.868 121.919 122.820 -0.054 0.000 1.877 222 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 222 A C 2.323 179.826 177.584 -0.136 0.000 1.186 222 A CA 2.382 54.328 52.037 -0.151 0.000 0.620 222 A CB -1.329 17.506 19.000 -0.275 0.000 0.822 222 A HN 0.452 nan 8.150 nan 0.000 0.443 223 T N -0.220 114.288 114.554 -0.076 0.000 2.746 223 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 223 T C 2.002 176.690 174.700 -0.021 0.000 1.039 223 T CA 1.866 63.920 62.100 -0.076 0.000 1.142 223 T CB -0.647 67.963 68.868 -0.429 0.000 0.866 223 T HN 0.553 nan 8.240 nan 0.000 0.444 224 T N 1.733 116.336 114.554 0.081 0.000 2.684 224 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 224 T C 1.919 176.657 174.700 0.063 0.000 1.036 224 T CA 1.588 63.779 62.100 0.151 0.000 1.148 224 T CB -0.293 68.666 68.868 0.151 0.000 0.863 224 T HN 0.569 nan 8.240 nan 0.000 0.436 225 E N -0.338 119.878 120.200 0.026 0.000 2.051 225 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 225 E C 2.084 178.673 176.600 -0.018 0.000 0.991 225 E CA 1.040 57.436 56.400 -0.008 0.000 0.799 225 E CB -0.254 29.430 29.700 -0.026 0.000 0.748 225 E HN 0.612 nan 8.360 nan 0.000 0.449 226 Y N 0.810 121.047 120.300 -0.105 0.000 2.145 226 Y HA -0.214 4.336 4.550 -0.000 0.000 0.286 226 Y C 2.113 177.918 175.900 -0.159 0.000 1.145 226 Y CA 1.638 59.672 58.100 -0.109 0.000 1.148 226 Y CB -0.346 38.105 38.460 -0.014 0.000 0.981 226 Y HN -0.081 nan 8.280 nan 0.000 0.507 227 V N 0.534 120.385 119.914 -0.105 0.000 2.407 227 V HA -0.314 3.805 4.120 -0.000 0.000 0.248 227 V C 2.329 178.263 176.094 -0.266 0.000 1.055 227 V CA 2.105 64.248 62.300 -0.262 0.000 1.049 227 V CB -0.859 30.956 31.823 -0.013 0.000 0.662 227 V HN 0.429 nan 8.190 nan 0.000 0.455 228 Q N 0.768 120.504 119.800 -0.106 0.000 2.135 228 Q HA -0.223 4.117 4.340 -0.000 0.000 0.204 228 Q C 2.095 178.072 176.000 -0.040 0.000 0.981 228 Q CA 1.917 57.715 55.803 -0.008 0.000 0.856 228 Q CB -0.294 28.442 28.738 -0.003 0.000 0.902 228 Q HN 0.563 nan 8.270 nan 0.000 0.425 229 K N -0.614 119.667 120.400 -0.199 0.000 2.217 229 K HA -0.034 4.286 4.320 -0.000 0.000 0.202 229 K C 1.847 178.203 176.600 -0.406 0.000 1.051 229 K CA 0.714 56.854 56.287 -0.245 0.000 0.952 229 K CB 0.182 32.514 32.500 -0.281 0.000 0.736 229 K HN 0.038 nan 8.250 nan 0.000 0.453 230 K N 1.071 121.084 120.400 -0.645 0.000 2.148 230 K HA -0.105 4.215 4.320 -0.000 0.000 0.204 230 K C 1.636 177.987 176.600 -0.414 0.000 1.050 230 K CA 1.376 57.207 56.287 -0.760 0.000 0.942 230 K CB 0.059 31.842 32.500 -1.195 0.000 0.724 230 K HN 0.157 nan 8.250 nan 0.000 0.446 231 K N -0.922 119.278 120.400 -0.335 0.000 2.242 231 K HA 0.104 4.424 4.320 -0.000 0.000 0.200 231 K C 0.150 176.408 176.600 -0.570 0.000 1.050 231 K CA 0.395 56.471 56.287 -0.353 0.000 0.981 231 K CB 0.321 32.661 32.500 -0.266 0.000 0.795 231 K HN -0.049 nan 8.250 nan 0.000 0.477 232 F N 1.951 121.831 119.950 -0.116 0.000 2.531 232 F HA 0.301 4.828 4.527 -0.000 0.000 0.333 232 F C -2.447 173.296 175.800 -0.096 0.000 1.292 232 F CA -2.674 55.277 58.000 -0.082 0.000 1.184 232 F CB 0.782 39.741 39.000 -0.069 0.000 1.426 232 F HN -0.208 nan 8.300 nan 0.000 0.559 233 P HA 0.109 nan 4.420 nan 0.000 0.272 233 P C 0.024 177.332 177.300 0.013 0.000 1.230 233 P CA 0.004 63.090 63.100 -0.023 0.000 0.788 233 P CB 0.863 32.549 31.700 -0.024 0.000 0.949 234 E N 0.420 120.617 120.200 -0.006 0.000 2.558 234 E HA 0.027 4.377 4.350 -0.000 0.000 0.205 234 E C -0.294 176.307 176.600 0.003 0.000 1.006 234 E CA 0.118 56.520 56.400 0.003 0.000 0.961 234 E CB 0.102 29.797 29.700 -0.009 0.000 1.044 234 E HN 0.498 nan 8.360 nan 0.000 0.465 235 D N -1.019 119.384 120.400 0.006 0.000 2.513 235 D HA 0.133 4.773 4.640 -0.000 0.000 0.222 235 D C 1.280 177.589 176.300 0.015 0.000 1.210 235 D CA 0.186 54.192 54.000 0.010 0.000 0.825 235 D CB 0.452 41.260 40.800 0.013 0.000 1.037 235 D HN 0.114 nan 8.370 nan 0.000 0.506 236 G N 0.572 109.382 108.800 0.016 0.000 2.205 236 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.261 236 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.261 236 G C 0.550 175.461 174.900 0.018 0.000 0.980 236 G CA 0.560 45.669 45.100 0.016 0.000 0.632 236 G HN 0.885 nan 8.290 nan 0.000 0.533 237 S N 0.203 115.918 115.700 0.025 0.000 2.624 237 S HA 0.767 5.237 4.470 -0.000 0.000 0.263 237 S C 0.711 175.329 174.600 0.031 0.000 1.287 237 S CA 0.447 58.667 58.200 0.034 0.000 0.990 237 S CB 1.764 65.000 63.200 0.061 0.000 0.950 237 S HN 1.910 nan 8.310 nan 0.000 0.561 238 A N 1.813 124.652 122.820 0.032 0.000 2.425 238 A HA 0.573 4.893 4.320 -0.000 0.000 0.249 238 A C -2.242 175.380 177.584 0.062 0.000 1.084 238 A CA -1.423 50.628 52.037 0.023 0.000 0.781 238 A CB -1.038 17.966 19.000 0.007 0.000 1.019 238 A HN 0.726 nan 8.150 nan 0.000 0.490 239 P HA 0.082 nan 4.420 nan 0.000 0.268 239 P C -0.644 176.778 177.300 0.202 0.000 1.208 239 P CA 0.213 63.342 63.100 0.048 0.000 0.777 239 P CB 0.096 31.755 31.700 -0.068 0.000 0.875 240 Y N 0.545 120.846 120.300 0.003 0.000 2.457 240 Y HA 0.300 4.850 4.550 -0.000 0.000 0.341 240 Y C 1.770 177.765 175.900 0.158 0.000 1.240 240 Y CA 0.151 58.314 58.100 0.104 0.000 1.437 240 Y CB -0.354 38.229 38.460 0.205 0.000 1.328 240 Y HN 0.390 nan 8.280 nan 0.000 0.588 241 G N 0.711 109.638 108.800 0.212 0.000 2.467 241 G HA2 0.493 4.453 3.960 -0.000 0.000 0.257 241 G HA3 0.493 4.453 3.960 -0.000 0.000 0.257 241 G C -0.897 174.040 174.900 0.061 0.000 1.227 241 G CA -0.235 44.932 45.100 0.112 0.000 0.835 241 G HN 0.813 nan 8.290 nan 0.000 0.556 242 A N 2.366 125.132 122.820 -0.090 0.000 2.324 242 A HA 0.884 5.204 4.320 -0.000 0.000 0.330 242 A C 0.043 177.537 177.584 -0.150 0.000 1.165 242 A CA -0.735 51.070 52.037 -0.386 0.000 0.813 242 A CB 1.105 19.836 19.000 -0.448 0.000 1.197 242 A HN 0.566 nan 8.150 nan 0.000 0.484 243 R N 0.638 121.071 120.500 -0.112 0.000 2.564 243 R HA 0.421 4.761 4.340 -0.000 0.000 0.284 243 R C -2.302 174.092 176.300 0.157 0.000 1.031 243 R CA -0.453 55.666 56.100 0.033 0.000 0.904 243 R CB 1.616 31.953 30.300 0.060 0.000 1.199 243 R HN 0.791 nan 8.270 nan 0.000 0.443 244 Y N 1.840 122.146 120.300 0.009 0.000 2.278 244 Y HA 0.161 4.711 4.550 -0.000 0.000 0.328 244 Y C 0.205 176.143 175.900 0.065 0.000 1.166 244 Y CA -0.439 57.700 58.100 0.065 0.000 1.211 244 Y CB 1.078 39.570 38.460 0.052 0.000 1.167 244 Y HN 0.324 nan 8.280 nan 0.000 0.434 245 V N 3.881 123.660 119.914 -0.226 0.000 2.591 245 V HA 0.044 4.164 4.120 -0.000 0.000 0.249 245 V C 1.755 177.677 176.094 -0.288 0.000 1.053 245 V CA 1.951 64.142 62.300 -0.181 0.000 1.068 245 V CB -0.686 31.056 31.823 -0.136 0.000 0.689 245 V HN 1.279 nan 8.190 nan 0.000 0.462 246 G N 0.577 108.967 108.800 -0.684 0.000 2.143 246 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.249 246 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.249 246 G C 0.368 175.163 174.900 -0.176 0.000 0.981 246 G CA 0.494 45.305 45.100 -0.482 0.000 0.665 246 G HN 0.826 nan 8.290 nan 0.000 0.528 247 S N -0.469 115.121 115.700 -0.184 0.000 2.659 247 S HA 0.635 5.105 4.470 -0.000 0.000 0.312 247 S C 1.329 175.838 174.600 -0.152 0.000 1.114 247 S CA 0.341 58.484 58.200 -0.095 0.000 1.063 247 S CB 1.141 64.302 63.200 -0.065 0.000 0.996 247 S HN 0.399 nan 8.310 nan 0.000 0.478 248 M N 4.696 124.232 119.600 -0.106 0.000 2.108 248 M HA -0.076 4.404 4.480 -0.000 0.000 0.261 248 M C 1.248 177.329 176.300 -0.365 0.000 1.066 248 M CA 2.092 57.273 55.300 -0.198 0.000 1.107 248 M CB -0.338 32.229 32.600 -0.055 0.000 1.356 248 M HN 0.706 nan 8.290 nan 0.000 0.406 249 V N 0.709 120.448 119.914 -0.293 0.000 2.343 249 V HA -0.248 3.871 4.120 -0.000 0.000 0.247 249 V C 2.671 178.529 176.094 -0.393 0.000 1.051 249 V CA 1.873 63.918 62.300 -0.424 0.000 1.036 249 V CB -1.614 30.001 31.823 -0.347 0.000 0.654 249 V HN 0.629 nan 8.190 nan 0.000 0.451 250 A N -0.145 122.520 122.820 -0.258 0.000 1.877 250 A HA -0.246 4.074 4.320 -0.000 0.000 0.216 250 A C 2.063 179.523 177.584 -0.207 0.000 1.186 250 A CA 2.021 53.950 52.037 -0.180 0.000 0.620 250 A CB -0.586 18.341 19.000 -0.123 0.000 0.822 250 A HN 0.535 nan 8.150 nan 0.000 0.443 251 D N -0.406 119.809 120.400 -0.309 0.000 2.117 251 D HA -0.073 4.567 4.640 -0.000 0.000 0.198 251 D C 2.117 178.158 176.300 -0.433 0.000 0.982 251 D CA 1.359 55.156 54.000 -0.339 0.000 0.828 251 D CB -0.251 40.289 40.800 -0.433 0.000 0.967 251 D HN 0.214 nan 8.370 nan 0.000 0.464 252 V N 0.660 120.218 119.914 -0.592 0.000 2.358 252 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 252 V C 2.330 178.271 176.094 -0.255 0.000 1.047 252 V CA 1.618 63.643 62.300 -0.458 0.000 1.035 252 V CB -0.528 31.004 31.823 -0.485 0.000 0.658 252 V HN 0.214 nan 8.190 nan 0.000 0.452 253 H N 0.502 119.356 119.070 -0.359 0.000 2.357 253 H HA -0.131 4.425 4.556 -0.000 0.000 0.301 253 H C 2.445 177.677 175.328 -0.161 0.000 1.082 253 H CA 2.139 58.076 56.048 -0.186 0.000 1.342 253 H CB -0.110 29.558 29.762 -0.157 0.000 1.389 253 H HN 0.225 nan 8.280 nan 0.000 0.511 254 R N -0.418 119.939 120.500 -0.237 0.000 2.081 254 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 254 R C 1.782 177.966 176.300 -0.193 0.000 1.131 254 R CA 1.896 57.821 56.100 -0.291 0.000 0.960 254 R CB -0.288 29.929 30.300 -0.139 0.000 0.856 254 R HN 0.393 nan 8.270 nan 0.000 0.436 255 T N 2.038 116.530 114.554 -0.104 0.000 2.684 255 T HA -0.193 4.157 4.350 -0.000 0.000 0.267 255 T C 1.721 176.395 174.700 -0.043 0.000 1.036 255 T CA 1.379 63.471 62.100 -0.013 0.000 1.148 255 T CB -0.334 68.557 68.868 0.038 0.000 0.863 255 T HN 0.178 nan 8.240 nan 0.000 0.436 256 L N 2.130 123.287 121.223 -0.109 0.000 2.012 256 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 256 L C 2.551 179.329 176.870 -0.154 0.000 1.073 256 L CA 1.804 56.578 54.840 -0.110 0.000 0.748 256 L CB -0.747 41.255 42.059 -0.095 0.000 0.891 256 L HN 0.319 nan 8.230 nan 0.000 0.431 257 V N -4.436 115.295 119.914 -0.305 0.000 2.725 257 V HA -0.077 4.043 4.120 -0.000 0.000 0.247 257 V C 1.927 178.013 176.094 -0.014 0.000 1.058 257 V CA 0.868 63.007 62.300 -0.267 0.000 1.080 257 V CB -0.973 30.547 31.823 -0.504 0.000 0.713 257 V HN 0.388 nan 8.190 nan 0.000 0.465 258 Y N 1.824 122.067 120.300 -0.095 0.000 2.462 258 Y HA 0.644 5.193 4.550 -0.000 0.000 0.253 258 Y C 1.579 177.452 175.900 -0.044 0.000 1.095 258 Y CA -0.199 57.864 58.100 -0.061 0.000 1.283 258 Y CB 0.032 38.461 38.460 -0.053 0.000 1.138 258 Y HN 0.540 nan 8.280 nan 0.000 0.522 259 G N -0.322 108.550 108.800 0.119 0.000 2.795 259 G HA2 0.342 4.302 3.960 -0.000 0.000 0.664 259 G HA3 0.342 4.302 3.960 -0.000 0.000 0.664 259 G C 0.207 175.170 174.900 0.105 0.000 1.381 259 G CA -0.246 44.904 45.100 0.083 0.000 0.853 259 G HN 1.134 nan 8.290 nan 0.000 0.545 260 G N -1.162 107.713 108.800 0.124 0.000 2.384 260 G HA2 0.405 4.365 3.960 -0.000 0.000 0.200 260 G HA3 0.405 4.365 3.960 -0.000 0.000 0.200 260 G C -0.451 174.587 174.900 0.230 0.000 1.205 260 G CA 0.187 45.405 45.100 0.198 0.000 1.116 260 G HN 2.214 nan 8.290 nan 0.000 0.547 261 I N -0.477 120.265 120.570 0.288 0.000 2.802 261 I HA 0.774 4.944 4.170 -0.000 0.000 0.298 261 I C -1.565 174.722 176.117 0.282 0.000 1.176 261 I CA -1.255 60.192 61.300 0.244 0.000 1.025 261 I CB 1.962 40.097 38.000 0.226 0.000 1.243 261 I HN 0.815 nan 8.210 nan 0.000 0.424 262 F N 7.703 127.691 119.950 0.064 0.000 2.540 262 F HA 0.779 5.306 4.527 -0.000 0.000 0.317 262 F C -2.037 173.764 175.800 0.001 0.000 1.104 262 F CA -0.655 57.388 58.000 0.071 0.000 0.913 262 F CB 1.503 40.545 39.000 0.071 0.000 1.170 262 F HN 0.156 nan 8.300 nan 0.000 0.450 263 L N 6.726 127.432 121.223 -0.861 0.000 2.431 263 L HA 0.405 4.745 4.340 -0.000 0.000 0.266 263 L C -1.720 174.719 176.870 -0.718 0.000 0.978 263 L CA -0.749 53.667 54.840 -0.707 0.000 0.822 263 L CB 1.847 43.578 42.059 -0.547 0.000 1.310 263 L HN 0.579 nan 8.230 nan 0.000 0.409 264 Y N 4.323 124.310 120.300 -0.522 0.000 2.705 264 Y HA 0.522 5.072 4.550 -0.000 0.000 0.355 264 Y C -2.614 173.189 175.900 -0.162 0.000 1.039 264 Y CA -2.591 55.363 58.100 -0.243 0.000 1.233 264 Y CB 1.055 39.457 38.460 -0.097 0.000 1.103 264 Y HN 0.392 nan 8.280 nan 0.000 0.624 265 P HA 0.323 nan 4.420 nan 0.000 0.276 265 P C -0.381 177.006 177.300 0.144 0.000 1.261 265 P CA -0.370 62.749 63.100 0.032 0.000 0.800 265 P CB 1.088 32.750 31.700 -0.063 0.000 1.066 266 A N 1.901 124.782 122.820 0.101 0.000 2.520 266 A HA 0.283 4.602 4.320 -0.000 0.000 0.235 266 A C 0.533 178.196 177.584 0.132 0.000 1.065 266 A CA 0.467 52.563 52.037 0.097 0.000 0.764 266 A CB -1.048 17.988 19.000 0.061 0.000 1.002 266 A HN 0.831 nan 8.150 nan 0.000 0.502 267 N N -0.483 118.291 118.700 0.123 0.000 2.853 267 N HA 0.237 4.976 4.740 -0.000 0.000 0.258 267 N C 0.164 175.725 175.510 0.084 0.000 1.444 267 N CA -0.532 52.619 53.050 0.169 0.000 0.837 267 N CB 0.610 39.250 38.487 0.254 0.000 1.489 267 N HN 0.509 nan 8.380 nan 0.000 0.529 268 Q N -0.796 119.070 119.800 0.111 0.000 2.152 268 Q HA -0.093 4.247 4.340 -0.000 0.000 0.206 268 Q C 0.593 176.529 176.000 -0.107 0.000 0.985 268 Q CA 1.418 57.235 55.803 0.024 0.000 0.863 268 Q CB 0.003 28.790 28.738 0.082 0.000 0.904 268 Q HN 0.443 nan 8.270 nan 0.000 0.422 269 K N -0.573 119.692 120.400 -0.225 0.000 2.361 269 K HA 0.108 4.428 4.320 -0.000 0.000 0.196 269 K C 0.348 176.859 176.600 -0.148 0.000 1.039 269 K CA 0.355 56.484 56.287 -0.263 0.000 1.001 269 K CB 0.873 33.123 32.500 -0.416 0.000 0.795 269 K HN -0.119 nan 8.250 nan 0.000 0.495 270 S N 2.164 117.803 115.700 -0.102 0.000 2.112 270 S HA 0.195 4.665 4.470 -0.000 0.000 0.151 270 S C -2.126 172.461 174.600 -0.022 0.000 1.723 270 S CA -0.945 57.217 58.200 -0.062 0.000 1.263 270 S CB 1.517 64.683 63.200 -0.056 0.000 1.194 270 S HN -0.016 nan 8.310 nan 0.000 0.419 271 P HA -0.027 nan 4.420 nan 0.000 0.225 271 P C 0.387 177.689 177.300 0.003 0.000 1.148 271 P CA 0.890 63.990 63.100 -0.000 0.000 0.779 271 P CB 0.125 31.822 31.700 -0.005 0.000 0.780 272 K N -0.511 119.882 120.400 -0.011 0.000 2.440 272 K HA 0.404 4.724 4.320 -0.000 0.000 0.206 272 K C 0.791 177.377 176.600 -0.023 0.000 1.025 272 K CA 0.132 56.411 56.287 -0.014 0.000 1.135 272 K CB 0.463 32.951 32.500 -0.021 0.000 0.856 272 K HN 0.103 nan 8.250 nan 0.000 0.502 273 G N 1.498 110.288 108.800 -0.017 0.000 2.757 273 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.638 273 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.638 273 G C -0.080 174.730 174.900 -0.150 0.000 1.344 273 G CA -0.158 44.913 45.100 -0.047 0.000 0.855 273 G HN 0.163 nan 8.290 nan 0.000 0.537 274 K N -1.044 119.138 120.400 -0.363 0.000 2.344 274 K HA 0.286 4.606 4.320 -0.000 0.000 0.200 274 K C 1.294 177.704 176.600 -0.317 0.000 1.132 274 K CA -0.079 55.952 56.287 -0.428 0.000 0.935 274 K CB 0.010 32.000 32.500 -0.849 0.000 1.089 274 K HN 0.501 nan 8.250 nan 0.000 0.496 275 L N 3.321 124.340 121.223 -0.340 0.000 2.452 275 L HA 0.181 4.521 4.340 -0.000 0.000 0.267 275 L C 0.278 177.067 176.870 -0.134 0.000 1.188 275 L CA -0.562 54.171 54.840 -0.178 0.000 0.821 275 L CB 0.548 42.547 42.059 -0.100 0.000 1.102 275 L HN 0.085 nan 8.230 nan 0.000 0.470 276 R N 2.051 122.466 120.500 -0.141 0.000 2.254 276 R HA 0.137 4.476 4.340 -0.000 0.000 0.318 276 R C 0.716 176.826 176.300 -0.317 0.000 1.031 276 R CA -0.663 55.279 56.100 -0.262 0.000 0.905 276 R CB 1.195 31.232 30.300 -0.437 0.000 1.050 276 R HN 0.490 nan 8.270 nan 0.000 0.456 277 L N 3.424 124.495 121.223 -0.254 0.000 1.989 277 L HA -0.195 4.145 4.340 -0.000 0.000 0.211 277 L C 1.607 178.349 176.870 -0.213 0.000 1.071 277 L CA 1.920 56.653 54.840 -0.179 0.000 0.749 277 L CB -0.506 41.481 42.059 -0.120 0.000 0.890 277 L HN 0.563 nan 8.230 nan 0.000 0.431 278 L N -1.250 119.768 121.223 -0.340 0.000 2.056 278 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 278 L C 1.806 178.635 176.870 -0.068 0.000 1.078 278 L CA 1.883 56.613 54.840 -0.183 0.000 0.749 278 L CB -0.764 41.225 42.059 -0.118 0.000 0.901 278 L HN 0.640 nan 8.230 nan 0.000 0.433 279 Y N -4.690 115.642 120.300 0.053 0.000 2.563 279 Y HA 0.455 5.005 4.550 -0.000 0.000 0.250 279 Y C 1.432 177.376 175.900 0.074 0.000 1.126 279 Y CA -0.682 57.462 58.100 0.074 0.000 1.231 279 Y CB -0.574 37.912 38.460 0.042 0.000 1.288 279 Y HN 0.088 nan 8.280 nan 0.000 0.537 280 E N -0.224 119.965 120.200 -0.018 0.000 2.476 280 E HA 0.073 4.423 4.350 -0.000 0.000 0.193 280 E C 1.336 177.948 176.600 0.021 0.000 0.966 280 E CA 0.838 57.263 56.400 0.042 0.000 1.114 280 E CB -0.230 29.485 29.700 0.025 0.000 1.151 280 E HN 0.323 nan 8.360 nan 0.000 0.487 281 C N 1.626 120.917 119.300 -0.016 0.000 2.500 281 C HA 0.036 4.496 4.460 -0.000 0.000 0.279 281 C C 2.438 177.453 174.990 0.042 0.000 1.288 281 C CA 0.311 59.341 59.018 0.021 0.000 1.710 281 C CB -0.981 26.760 27.740 0.001 0.000 2.052 281 C HN 0.424 nan 8.230 nan 0.000 0.488 282 N N 1.393 120.113 118.700 0.034 0.000 2.036 282 N HA -0.104 4.636 4.740 -0.000 0.000 0.195 282 N C -0.684 174.877 175.510 0.084 0.000 1.037 282 N CA 1.827 54.922 53.050 0.075 0.000 0.855 282 N CB -1.723 36.827 38.487 0.105 0.000 1.033 282 N HN 0.351 nan 8.380 nan 0.000 0.423 283 P HA -0.111 nan 4.420 nan 0.000 0.215 283 P C 1.867 179.224 177.300 0.096 0.000 1.157 283 P CA 1.269 64.386 63.100 0.028 0.000 0.868 283 P CB -0.211 31.486 31.700 -0.006 0.000 0.788 284 V N -2.480 117.490 119.914 0.095 0.000 2.548 284 V HA -0.067 4.052 4.120 -0.000 0.000 0.249 284 V C 2.252 178.413 176.094 0.112 0.000 1.055 284 V CA 1.722 64.088 62.300 0.110 0.000 1.065 284 V CB -2.025 29.823 31.823 0.042 0.000 0.681 284 V HN 0.026 nan 8.190 nan 0.000 0.462 285 A N -0.333 122.553 122.820 0.109 0.000 1.902 285 A HA -0.186 4.133 4.320 -0.000 0.000 0.217 285 A C 2.184 179.837 177.584 0.115 0.000 1.181 285 A CA 2.042 54.140 52.037 0.102 0.000 0.623 285 A CB -0.990 18.068 19.000 0.097 0.000 0.818 285 A HN 0.759 nan 8.150 nan 0.000 0.443 286 Y N 0.444 120.750 120.300 0.010 0.000 2.163 286 Y HA -0.182 4.368 4.550 -0.000 0.000 0.288 286 Y C 2.113 178.008 175.900 -0.009 0.000 1.136 286 Y CA 1.605 59.700 58.100 -0.008 0.000 1.147 286 Y CB -0.073 38.363 38.460 -0.039 0.000 0.987 286 Y HN 0.227 nan 8.280 nan 0.000 0.509 287 I N 0.095 120.732 120.570 0.113 0.000 2.179 287 I HA -0.316 3.854 4.170 -0.000 0.000 0.242 287 I C 2.339 178.444 176.117 -0.019 0.000 1.088 287 I CA 1.313 62.628 61.300 0.026 0.000 1.357 287 I CB -1.140 36.922 38.000 0.103 0.000 1.051 287 I HN 0.313 nan 8.210 nan 0.000 0.409 288 I N 0.774 121.360 120.570 0.026 0.000 2.226 288 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 288 I C 2.498 178.599 176.117 -0.025 0.000 1.100 288 I CA 1.455 62.765 61.300 0.018 0.000 1.374 288 I CB -1.034 36.994 38.000 0.046 0.000 1.057 288 I HN 0.348 nan 8.210 nan 0.000 0.413 289 E N 0.145 120.313 120.200 -0.052 0.000 2.106 289 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 289 E C 2.104 178.625 176.600 -0.132 0.000 0.984 289 E CA 0.733 57.086 56.400 -0.078 0.000 0.806 289 E CB -0.026 29.628 29.700 -0.077 0.000 0.750 289 E HN 0.482 nan 8.360 nan 0.000 0.458 290 Q N -0.287 119.376 119.800 -0.227 0.000 2.226 290 Q HA -0.089 4.251 4.340 -0.000 0.000 0.204 290 Q C 1.659 177.585 176.000 -0.122 0.000 0.975 290 Q CA 1.055 56.718 55.803 -0.233 0.000 0.866 290 Q CB 0.022 28.549 28.738 -0.353 0.000 0.915 290 Q HN 0.170 nan 8.270 nan 0.000 0.440 291 A N -0.670 122.099 122.820 -0.086 0.000 2.307 291 A HA 0.403 4.723 4.320 -0.000 0.000 0.218 291 A C 1.293 178.857 177.584 -0.034 0.000 1.228 291 A CA 0.744 52.751 52.037 -0.050 0.000 0.857 291 A CB 0.036 19.015 19.000 -0.034 0.000 0.897 291 A HN 0.370 nan 8.150 nan 0.000 0.495 292 G N -1.911 106.867 108.800 -0.037 0.000 2.141 292 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.231 292 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.231 292 G C 0.670 175.567 174.900 -0.005 0.000 0.984 292 G CA 0.268 45.356 45.100 -0.020 0.000 0.660 292 G HN 1.303 nan 8.290 nan 0.000 0.525 293 G N -1.063 107.735 108.800 -0.003 0.000 2.568 293 G HA2 0.768 4.728 3.960 -0.000 0.000 0.293 293 G HA3 0.768 4.728 3.960 -0.000 0.000 0.293 293 G C -0.246 174.664 174.900 0.015 0.000 1.347 293 G CA -1.000 44.109 45.100 0.015 0.000 1.039 293 G HN 0.673 nan 8.290 nan 0.000 0.523 294 L N -0.470 120.770 121.223 0.028 0.000 2.354 294 L HA 0.720 5.060 4.340 -0.000 0.000 0.269 294 L C -0.203 176.688 176.870 0.035 0.000 1.005 294 L CA -1.056 53.801 54.840 0.028 0.000 0.819 294 L CB 2.389 44.467 42.059 0.031 0.000 1.311 294 L HN 0.625 nan 8.230 nan 0.000 0.423 295 A N 1.201 124.042 122.820 0.035 0.000 2.385 295 A HA 0.698 5.018 4.320 -0.000 0.000 0.290 295 A C -0.710 176.895 177.584 0.035 0.000 1.094 295 A CA -0.402 51.660 52.037 0.041 0.000 0.729 295 A CB 1.830 20.865 19.000 0.057 0.000 1.194 295 A HN 0.572 nan 8.150 nan 0.000 0.442 296 T N 0.209 114.777 114.554 0.023 0.000 2.916 296 T HA 0.532 4.882 4.350 -0.000 0.000 0.292 296 T C 1.309 176.019 174.700 0.016 0.000 1.055 296 T CA 0.456 62.570 62.100 0.025 0.000 1.009 296 T CB 1.422 70.310 68.868 0.035 0.000 1.118 296 T HN 1.119 nan 8.240 nan 0.000 0.497 297 T N -0.057 114.511 114.554 0.024 0.000 3.088 297 T HA 0.334 4.684 4.350 -0.000 0.000 0.259 297 T C 1.637 176.363 174.700 0.043 0.000 1.122 297 T CA 1.167 63.281 62.100 0.023 0.000 1.095 297 T CB -0.254 68.626 68.868 0.020 0.000 0.930 297 T HN 1.454 nan 8.240 nan 0.000 0.508 298 G N 0.899 109.737 108.800 0.064 0.000 2.279 298 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.223 298 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.223 298 G C 1.110 176.042 174.900 0.054 0.000 1.015 298 G CA 0.811 45.975 45.100 0.107 0.000 0.621 298 G HN 1.070 nan 8.290 nan 0.000 0.506 299 T N -2.104 112.471 114.554 0.035 0.000 2.959 299 T HA 0.520 4.870 4.350 -0.000 0.000 0.254 299 T C 0.569 175.281 174.700 0.019 0.000 1.003 299 T CA 1.227 63.339 62.100 0.020 0.000 0.950 299 T CB 0.432 69.308 68.868 0.014 0.000 1.090 299 T HN 1.457 nan 8.240 nan 0.000 0.503 300 Q N -0.097 119.716 119.800 0.023 0.000 2.633 300 Q HA 0.527 4.867 4.340 -0.000 0.000 0.289 300 Q C -3.495 172.521 176.000 0.027 0.000 0.940 300 Q CA -2.369 53.448 55.803 0.022 0.000 0.785 300 Q CB 0.813 29.563 28.738 0.019 0.000 1.467 300 Q HN -0.114 nan 8.270 nan 0.000 0.401 301 P HA -0.019 nan 4.420 nan 0.000 0.268 301 P C 0.825 178.147 177.300 0.037 0.000 1.204 301 P CA -0.113 63.008 63.100 0.034 0.000 0.768 301 P CB 0.768 32.490 31.700 0.036 0.000 0.842 302 V N 4.156 124.094 119.914 0.040 0.000 2.317 302 V HA -0.277 3.843 4.120 -0.000 0.000 0.251 302 V C 2.170 178.295 176.094 0.052 0.000 1.065 302 V CA 1.943 64.268 62.300 0.042 0.000 1.049 302 V CB -1.123 30.728 31.823 0.047 0.000 0.651 302 V HN 0.571 nan 8.190 nan 0.000 0.450 303 L N -0.326 120.939 121.223 0.069 0.000 2.456 303 L HA -0.107 4.233 4.340 -0.000 0.000 0.224 303 L C 1.759 178.675 176.870 0.077 0.000 1.148 303 L CA 0.959 55.853 54.840 0.091 0.000 0.825 303 L CB -0.492 41.636 42.059 0.114 0.000 0.937 303 L HN 0.378 nan 8.230 nan 0.000 0.450 304 D N -0.778 119.655 120.400 0.055 0.000 2.360 304 D HA 0.067 4.707 4.640 -0.000 0.000 0.210 304 D C 0.672 176.990 176.300 0.030 0.000 1.047 304 D CA 0.241 54.267 54.000 0.043 0.000 0.854 304 D CB 0.582 41.404 40.800 0.035 0.000 0.936 304 D HN 0.004 nan 8.370 nan 0.000 0.514 305 V N 2.096 122.025 119.914 0.026 0.000 2.599 305 V HA -0.042 4.078 4.120 -0.000 0.000 0.300 305 V C 0.932 177.029 176.094 0.005 0.000 1.034 305 V CA 0.053 62.361 62.300 0.012 0.000 1.115 305 V CB 0.952 32.778 31.823 0.005 0.000 0.934 305 V HN -0.119 nan 8.190 nan 0.000 0.485 306 K N 6.396 126.794 120.400 -0.003 0.000 2.263 306 K HA 0.331 4.650 4.320 -0.000 0.000 0.282 306 K C -2.483 174.100 176.600 -0.029 0.000 1.089 306 K CA -1.770 54.508 56.287 -0.014 0.000 0.907 306 K CB 1.335 33.828 32.500 -0.011 0.000 1.148 306 K HN 0.414 nan 8.250 nan 0.000 0.470 307 P HA 0.124 nan 4.420 nan 0.000 0.271 307 P C 0.002 177.270 177.300 -0.055 0.000 1.216 307 P CA 0.037 63.102 63.100 -0.058 0.000 0.771 307 P CB 0.821 32.470 31.700 -0.086 0.000 0.864 308 E N 1.013 121.184 120.200 -0.047 0.000 2.389 308 E HA 0.298 4.648 4.350 -0.000 0.000 0.199 308 E C 0.125 176.698 176.600 -0.044 0.000 0.978 308 E CA 0.045 56.421 56.400 -0.040 0.000 0.912 308 E CB 0.495 30.178 29.700 -0.028 0.000 0.907 308 E HN 0.524 nan 8.360 nan 0.000 0.494 309 A N 0.482 123.271 122.820 -0.053 0.000 2.574 309 A HA 0.328 4.648 4.320 -0.000 0.000 0.297 309 A C 0.376 177.904 177.584 -0.094 0.000 1.062 309 A CA -0.706 51.297 52.037 -0.056 0.000 0.686 309 A CB 0.486 19.472 19.000 -0.023 0.000 1.285 309 A HN 0.227 nan 8.150 nan 0.000 0.403 310 I N -1.572 118.908 120.570 -0.151 0.000 2.614 310 I HA -0.050 4.120 4.170 -0.000 0.000 0.258 310 I C 0.699 176.623 176.117 -0.323 0.000 1.189 310 I CA 1.248 62.395 61.300 -0.256 0.000 1.462 310 I CB -0.209 37.591 38.000 -0.333 0.000 1.092 310 I HN 0.618 nan 8.210 nan 0.000 0.442 311 H N 1.524 120.616 119.070 0.037 0.000 2.505 311 H HA 0.281 4.837 4.556 -0.000 0.000 0.286 311 H C 0.213 175.521 175.328 -0.033 0.000 1.072 311 H CA -0.382 55.695 56.048 0.048 0.000 1.141 311 H CB -0.152 29.661 29.762 0.086 0.000 1.550 311 H HN 0.530 nan 8.280 nan 0.000 0.547 312 Q N 1.921 121.722 119.800 0.002 0.000 2.310 312 Q HA -0.048 4.292 4.340 -0.000 0.000 0.315 312 Q C -0.261 175.702 176.000 -0.063 0.000 1.081 312 Q CA 0.415 56.200 55.803 -0.031 0.000 0.981 312 Q CB 0.658 29.363 28.738 -0.054 0.000 1.184 312 Q HN 0.355 nan 8.270 nan 0.000 0.389 313 R N 1.825 122.294 120.500 -0.052 0.000 2.536 313 R HA 0.581 4.921 4.340 -0.000 0.000 0.279 313 R C -0.742 175.519 176.300 -0.065 0.000 1.001 313 R CA -0.609 55.447 56.100 -0.073 0.000 1.027 313 R CB 1.491 31.748 30.300 -0.072 0.000 1.096 313 R HN 0.545 nan 8.270 nan 0.000 0.502 314 V N -0.921 118.951 119.914 -0.070 0.000 3.049 314 V HA 0.570 4.690 4.120 -0.000 0.000 0.309 314 V C -2.791 173.282 176.094 -0.036 0.000 1.148 314 V CA -3.039 59.235 62.300 -0.043 0.000 0.990 314 V CB 2.099 33.903 31.823 -0.032 0.000 1.039 314 V HN 0.557 nan 8.190 nan 0.000 0.430 315 P HA 0.512 nan 4.420 nan 0.000 0.272 315 P C -1.100 176.204 177.300 0.007 0.000 1.223 315 P CA -0.090 63.017 63.100 0.011 0.000 0.784 315 P CB 0.724 32.438 31.700 0.024 0.000 0.923 316 L N 3.628 124.856 121.223 0.009 0.000 2.470 316 L HA 0.582 4.922 4.340 -0.000 0.000 0.268 316 L C -1.620 175.202 176.870 -0.080 0.000 0.964 316 L CA -0.327 54.519 54.840 0.010 0.000 0.839 316 L CB 1.396 43.511 42.059 0.093 0.000 1.276 316 L HN 0.144 nan 8.230 nan 0.000 0.403 317 I N 6.447 126.955 120.570 -0.103 0.000 2.499 317 I HA 0.686 4.856 4.170 -0.000 0.000 0.288 317 I C -1.133 174.943 176.117 -0.068 0.000 1.048 317 I CA -0.342 60.827 61.300 -0.219 0.000 1.062 317 I CB 1.912 39.630 38.000 -0.470 0.000 1.238 317 I HN 0.542 nan 8.210 nan 0.000 0.426 318 L N 3.930 125.160 121.223 0.011 0.000 2.568 318 L HA 1.160 5.500 4.340 -0.000 0.000 0.257 318 L C -0.105 176.827 176.870 0.103 0.000 1.024 318 L CA -0.302 54.584 54.840 0.076 0.000 0.854 318 L CB 1.580 43.715 42.059 0.128 0.000 1.460 318 L HN 0.840 nan 8.230 nan 0.000 0.409 319 G N -0.547 108.304 108.800 0.085 0.000 2.288 319 G HA2 0.190 4.150 3.960 -0.000 0.000 0.227 319 G HA3 0.190 4.150 3.960 -0.000 0.000 0.227 319 G C -1.116 173.829 174.900 0.076 0.000 1.339 319 G CA -0.356 44.799 45.100 0.092 0.000 1.057 319 G HN 0.855 nan 8.290 nan 0.000 0.470 320 S N 3.067 118.821 115.700 0.091 0.000 2.552 320 S HA 0.333 4.803 4.470 -0.000 0.000 0.289 320 S C -0.744 173.905 174.600 0.081 0.000 1.304 320 S CA 0.159 58.408 58.200 0.082 0.000 1.063 320 S CB 1.595 64.855 63.200 0.101 0.000 0.848 320 S HN 0.521 nan 8.310 nan 0.000 0.499 321 P HA -0.130 nan 4.420 nan 0.000 0.217 321 P C 0.854 178.197 177.300 0.071 0.000 1.150 321 P CA 1.150 64.284 63.100 0.057 0.000 0.832 321 P CB 0.189 31.914 31.700 0.040 0.000 0.787 322 E N -0.152 120.098 120.200 0.083 0.000 2.150 322 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 322 E C 1.703 178.385 176.600 0.136 0.000 0.985 322 E CA 0.852 57.310 56.400 0.097 0.000 0.814 322 E CB -0.327 29.432 29.700 0.097 0.000 0.752 322 E HN 0.330 nan 8.360 nan 0.000 0.466 323 D N 0.509 121.012 120.400 0.170 0.000 2.103 323 D HA -0.104 4.536 4.640 -0.000 0.000 0.199 323 D C 2.166 178.558 176.300 0.152 0.000 0.978 323 D CA 0.814 54.954 54.000 0.234 0.000 0.829 323 D CB -0.083 40.897 40.800 0.300 0.000 0.981 323 D HN 0.028 nan 8.370 nan 0.000 0.464 324 V N 1.223 121.192 119.914 0.091 0.000 2.343 324 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 324 V C 2.652 178.786 176.094 0.067 0.000 1.051 324 V CA 1.628 63.954 62.300 0.043 0.000 1.036 324 V CB -0.592 31.250 31.823 0.032 0.000 0.654 324 V HN 0.192 nan 8.190 nan 0.000 0.451 325 Q N 0.169 120.011 119.800 0.070 0.000 2.096 325 Q HA -0.300 4.040 4.340 -0.000 0.000 0.204 325 Q C 2.296 178.334 176.000 0.063 0.000 0.982 325 Q CA 2.309 58.148 55.803 0.060 0.000 0.850 325 Q CB -0.182 28.589 28.738 0.055 0.000 0.901 325 Q HN 0.772 nan 8.270 nan 0.000 0.422 326 E N -0.887 119.377 120.200 0.107 0.000 2.077 326 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 326 E C 1.753 178.423 176.600 0.116 0.000 0.989 326 E CA 1.173 57.661 56.400 0.146 0.000 0.800 326 E CB -0.255 29.594 29.700 0.248 0.000 0.746 326 E HN 0.535 nan 8.360 nan 0.000 0.452 327 Y N 1.013 121.221 120.300 -0.152 0.000 2.145 327 Y HA -0.184 4.366 4.550 -0.000 0.000 0.286 327 Y C 1.962 177.753 175.900 -0.182 0.000 1.145 327 Y CA 1.671 59.526 58.100 -0.407 0.000 1.148 327 Y CB -0.195 37.851 38.460 -0.691 0.000 0.981 327 Y HN 0.026 nan 8.280 nan 0.000 0.507 328 L N -0.856 120.337 121.223 -0.051 0.000 2.079 328 L HA -0.266 4.073 4.340 -0.000 0.000 0.210 328 L C 2.285 179.088 176.870 -0.112 0.000 1.081 328 L CA 1.785 56.585 54.840 -0.067 0.000 0.752 328 L CB -0.932 41.136 42.059 0.016 0.000 0.896 328 L HN 0.245 nan 8.230 nan 0.000 0.433 329 T N -1.015 113.492 114.554 -0.079 0.000 2.684 329 T HA -0.221 4.129 4.350 -0.000 0.000 0.267 329 T C 2.033 176.667 174.700 -0.109 0.000 1.036 329 T CA 1.690 63.750 62.100 -0.066 0.000 1.148 329 T CB -0.470 68.385 68.868 -0.022 0.000 0.863 329 T HN 0.419 nan 8.240 nan 0.000 0.436 330 C N 1.046 120.246 119.300 -0.167 0.000 2.413 330 C HA -0.024 4.436 4.460 -0.000 0.000 0.276 330 C C 2.856 177.701 174.990 -0.242 0.000 1.248 330 C CA 0.064 58.963 59.018 -0.199 0.000 1.742 330 C CB -1.323 26.270 27.740 -0.246 0.000 2.017 330 C HN 0.360 nan 8.230 nan 0.000 0.481 331 V N 0.580 120.289 119.914 -0.341 0.000 2.255 331 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 331 V C 2.705 178.720 176.094 -0.132 0.000 1.051 331 V CA 1.897 64.046 62.300 -0.251 0.000 1.018 331 V CB -0.722 30.955 31.823 -0.243 0.000 0.641 331 V HN 0.521 nan 8.190 nan 0.000 0.445 332 Q N -0.139 119.599 119.800 -0.104 0.000 2.084 332 Q HA -0.227 4.113 4.340 -0.000 0.000 0.202 332 Q C 2.284 178.252 176.000 -0.054 0.000 0.978 332 Q CA 1.824 57.590 55.803 -0.062 0.000 0.844 332 Q CB -0.412 28.299 28.738 -0.045 0.000 0.898 332 Q HN 0.665 nan 8.270 nan 0.000 0.426 333 K N 0.523 120.885 120.400 -0.062 0.000 2.026 333 K HA -0.102 4.217 4.320 -0.000 0.000 0.208 333 K C 1.559 178.131 176.600 -0.046 0.000 1.048 333 K CA 1.212 57.470 56.287 -0.049 0.000 0.929 333 K CB 0.063 32.532 32.500 -0.051 0.000 0.713 333 K HN 0.136 nan 8.250 nan 0.000 0.439 334 N N 0.536 119.201 118.700 -0.060 0.000 2.457 334 N HA -0.085 4.655 4.740 -0.000 0.000 0.180 334 N C 1.471 176.960 175.510 -0.036 0.000 1.050 334 N CA 0.749 53.770 53.050 -0.048 0.000 0.906 334 N CB 0.219 38.671 38.487 -0.058 0.000 0.968 334 N HN 0.407 nan 8.380 nan 0.000 0.445 335 Q N 0.484 120.261 119.800 -0.039 0.000 2.331 335 Q HA 0.156 4.496 4.340 -0.000 0.000 0.203 335 Q C 0.910 176.898 176.000 -0.020 0.000 0.944 335 Q CA 0.025 55.812 55.803 -0.026 0.000 0.892 335 Q CB 0.251 28.973 28.738 -0.027 0.000 0.983 335 Q HN 0.237 nan 8.270 nan 0.000 0.482 336 A N 0.000 122.806 122.820 -0.023 0.000 2.254 336 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 336 A CA 0.000 52.026 52.037 -0.017 0.000 0.836 336 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 336 A HN 0.000 nan 8.150 nan 0.000 0.486