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 1wmb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLKGKVAVVT GSTSGIGLGI ATALAAQGAD IVLNGFGDAA EIEKVRAGLA DATA SEQUENCE AQHGVKVLYD GADLSKGEAV RGLVDNAVRQ MGRIDILVNN AGIQHTALIE DATA SEQUENCE DFPTEKWDAI LALNLSAVFH GTAAALPHMK KQGFGRIINI ASAHGLVASA DATA SEQUENCE NKSAYVAAKH GVVGFTKVTA LETAGQGITA NAICPGWVRT PLVEKQISAL DATA SEQUENCE AEKNGVDQET AARELLSEKQ PSLQFVTPEQ LGGTAVFLAS DAAAQITGTT DATA SEQUENCE VSVDGGWTAR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.283 176.300 -0.028 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 L N 0.423 121.627 121.223 -0.032 0.000 3.289 2 L HA 0.303 4.643 4.340 -0.000 0.000 0.291 2 L C -0.004 176.833 176.870 -0.056 0.000 1.279 2 L CA -0.270 54.540 54.840 -0.050 0.000 1.025 2 L CB 0.381 42.425 42.059 -0.025 0.000 1.413 2 L HN 0.562 nan 8.230 nan 0.000 0.593 3 K N 0.874 121.244 120.400 -0.049 0.000 2.489 3 K HA 0.283 4.603 4.320 -0.000 0.000 0.278 3 K C 1.248 177.811 176.600 -0.062 0.000 1.000 3 K CA 0.854 57.115 56.287 -0.042 0.000 1.012 3 K CB 0.434 32.915 32.500 -0.032 0.000 0.903 3 K HN 0.300 nan 8.250 nan 0.000 0.485 4 G N 1.991 110.761 108.800 -0.050 0.000 2.176 4 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.253 4 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.253 4 G C -0.212 174.644 174.900 -0.073 0.000 0.979 4 G CA 0.051 45.116 45.100 -0.059 0.000 0.641 4 G HN 0.522 nan 8.290 nan 0.000 0.530 5 K N -0.333 120.026 120.400 -0.069 0.000 2.208 5 K HA 0.691 5.011 4.320 -0.000 0.000 0.247 5 K C -0.397 176.191 176.600 -0.019 0.000 0.953 5 K CA -0.845 55.406 56.287 -0.060 0.000 0.837 5 K CB 2.754 35.206 32.500 -0.080 0.000 1.131 5 K HN 0.021 nan 8.250 nan 0.000 0.431 6 V N 1.772 121.686 119.914 0.001 0.000 2.384 6 V HA 0.524 4.644 4.120 -0.000 0.000 0.287 6 V C -0.643 175.465 176.094 0.022 0.000 1.020 6 V CA -0.830 61.473 62.300 0.005 0.000 0.850 6 V CB 1.336 33.155 31.823 -0.006 0.000 0.987 6 V HN 0.882 nan 8.190 nan 0.000 0.436 7 A N 4.862 127.692 122.820 0.017 0.000 2.318 7 A HA 0.855 5.175 4.320 -0.000 0.000 0.317 7 A C -0.823 176.768 177.584 0.012 0.000 1.159 7 A CA -0.536 51.514 52.037 0.021 0.000 0.799 7 A CB 1.537 20.550 19.000 0.021 0.000 1.194 7 A HN 0.632 nan 8.150 nan 0.000 0.479 8 V N 2.996 122.914 119.914 0.008 0.000 2.417 8 V HA 0.504 4.624 4.120 -0.000 0.000 0.291 8 V C -0.483 175.613 176.094 0.003 0.000 1.024 8 V CA -0.408 61.892 62.300 -0.000 0.000 0.861 8 V CB 1.577 33.392 31.823 -0.013 0.000 0.985 8 V HN 0.641 nan 8.190 nan 0.000 0.436 9 V N 3.869 123.788 119.914 0.007 0.000 2.443 9 V HA 0.405 4.525 4.120 -0.000 0.000 0.293 9 V C 0.339 176.438 176.094 0.007 0.000 1.021 9 V CA -0.609 61.698 62.300 0.011 0.000 0.848 9 V CB 2.006 33.843 31.823 0.023 0.000 0.998 9 V HN 1.000 nan 8.190 nan 0.000 0.424 10 T N 0.828 115.378 114.554 -0.007 0.000 2.913 10 T HA 0.513 4.863 4.350 -0.000 0.000 0.297 10 T C 1.061 175.758 174.700 -0.005 0.000 1.029 10 T CA 0.460 62.547 62.100 -0.020 0.000 1.104 10 T CB 1.294 70.137 68.868 -0.042 0.000 0.964 10 T HN 2.057 nan 8.240 nan 0.000 0.532 11 G N 1.887 110.684 108.800 -0.005 0.000 2.338 11 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.296 11 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.296 11 G C 0.454 175.381 174.900 0.044 0.000 1.040 11 G CA 0.309 45.418 45.100 0.016 0.000 1.004 11 G HN 1.715 nan 8.290 nan 0.000 0.509 12 S N -1.529 114.211 115.700 0.065 0.000 2.575 12 S HA 0.258 4.728 4.470 -0.000 0.000 0.237 12 S C 1.785 176.434 174.600 0.082 0.000 0.975 12 S CA 0.889 59.130 58.200 0.069 0.000 0.960 12 S CB 0.426 63.665 63.200 0.065 0.000 0.822 12 S HN 1.144 nan 8.310 nan 0.000 0.472 13 T N -0.554 114.055 114.554 0.093 0.000 3.118 13 T HA 0.256 4.606 4.350 -0.000 0.000 0.260 13 T C 0.794 175.519 174.700 0.042 0.000 1.139 13 T CA 0.593 62.733 62.100 0.067 0.000 1.085 13 T CB -0.482 68.426 68.868 0.067 0.000 0.934 13 T HN 0.747 nan 8.240 nan 0.000 0.518 14 S N -1.815 113.914 115.700 0.048 0.000 2.669 14 S HA 0.605 5.075 4.470 -0.000 0.000 0.266 14 S C 0.625 175.250 174.600 0.042 0.000 1.149 14 S CA -0.331 57.892 58.200 0.039 0.000 0.842 14 S CB 0.853 64.074 63.200 0.035 0.000 1.160 14 S HN 1.310 nan 8.310 nan 0.000 0.487 15 G N 1.263 110.085 108.800 0.038 0.000 2.627 15 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.312 15 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.312 15 G C 0.829 175.756 174.900 0.045 0.000 1.299 15 G CA 0.679 45.804 45.100 0.041 0.000 0.989 15 G HN 1.387 nan 8.290 nan 0.000 0.547 16 I N 1.363 121.964 120.570 0.051 0.000 2.118 16 I HA -0.154 4.015 4.170 -0.000 0.000 0.241 16 I C 3.199 179.343 176.117 0.045 0.000 1.070 16 I CA 2.148 63.479 61.300 0.052 0.000 1.327 16 I CB -0.975 37.059 38.000 0.057 0.000 1.034 16 I HN 0.658 nan 8.210 nan 0.000 0.405 17 G N 1.046 109.872 108.800 0.043 0.000 2.469 17 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.219 17 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.219 17 G C 1.645 176.570 174.900 0.042 0.000 1.150 17 G CA 0.859 45.983 45.100 0.040 0.000 0.763 17 G HN 0.263 nan 8.290 nan 0.000 0.561 18 L N 1.637 122.887 121.223 0.045 0.000 2.056 18 L HA 0.177 4.517 4.340 -0.000 0.000 0.207 18 L C 2.792 179.687 176.870 0.042 0.000 1.078 18 L CA 2.245 57.112 54.840 0.045 0.000 0.749 18 L CB -1.090 40.995 42.059 0.044 0.000 0.901 18 L HN 0.164 nan 8.230 nan 0.000 0.433 19 G N -0.313 108.511 108.800 0.041 0.000 2.422 19 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 19 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 19 G C 1.640 176.558 174.900 0.031 0.000 1.146 19 G CA 1.189 46.312 45.100 0.039 0.000 0.769 19 G HN 0.480 nan 8.290 nan 0.000 0.547 20 I N 1.162 121.751 120.570 0.031 0.000 2.233 20 I HA -0.092 4.078 4.170 -0.000 0.000 0.243 20 I C 3.262 179.387 176.117 0.014 0.000 1.093 20 I CA 0.878 62.192 61.300 0.025 0.000 1.380 20 I CB -0.195 37.822 38.000 0.028 0.000 1.067 20 I HN 0.228 nan 8.210 nan 0.000 0.413 21 A N 0.320 123.152 122.820 0.020 0.000 1.972 21 A HA -0.187 4.132 4.320 -0.000 0.000 0.219 21 A C 2.363 179.942 177.584 -0.009 0.000 1.169 21 A CA 2.354 54.400 52.037 0.015 0.000 0.635 21 A CB -0.988 18.033 19.000 0.035 0.000 0.810 21 A HN 0.383 nan 8.150 nan 0.000 0.446 22 T N 0.093 114.646 114.554 -0.002 0.000 2.737 22 T HA 0.051 4.401 4.350 -0.000 0.000 0.265 22 T C 2.263 176.885 174.700 -0.130 0.000 1.038 22 T CA 1.416 63.498 62.100 -0.030 0.000 1.144 22 T CB -0.407 68.489 68.868 0.047 0.000 0.866 22 T HN 0.580 nan 8.240 nan 0.000 0.434 23 A N 1.192 123.975 122.820 -0.061 0.000 1.933 23 A HA 0.026 4.345 4.320 -0.000 0.000 0.218 23 A C 2.289 179.821 177.584 -0.087 0.000 1.175 23 A CA 1.162 53.161 52.037 -0.062 0.000 0.628 23 A CB -0.808 18.187 19.000 -0.007 0.000 0.814 23 A HN 0.462 nan 8.150 nan 0.000 0.444 24 L N -0.899 120.285 121.223 -0.065 0.000 2.027 24 L HA -0.159 4.181 4.340 -0.000 0.000 0.206 24 L C 3.107 179.918 176.870 -0.099 0.000 1.074 24 L CA 1.053 55.861 54.840 -0.053 0.000 0.745 24 L CB -0.602 41.445 42.059 -0.020 0.000 0.898 24 L HN 0.417 nan 8.230 nan 0.000 0.433 25 A N 0.142 122.874 122.820 -0.146 0.000 1.940 25 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 25 A C 2.473 179.841 177.584 -0.360 0.000 1.176 25 A CA 1.700 53.623 52.037 -0.190 0.000 0.631 25 A CB -0.674 18.234 19.000 -0.153 0.000 0.814 25 A HN 0.415 nan 8.150 nan 0.000 0.446 26 A N -1.424 121.063 122.820 -0.554 0.000 2.067 26 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 26 A C 1.861 179.363 177.584 -0.137 0.000 1.158 26 A CA 1.343 53.099 52.037 -0.468 0.000 0.661 26 A CB -0.228 18.579 19.000 -0.321 0.000 0.801 26 A HN 0.474 nan 8.150 nan 0.000 0.452 27 Q N -1.478 118.261 119.800 -0.102 0.000 2.360 27 Q HA 0.207 4.546 4.340 -0.000 0.000 0.202 27 Q C 1.106 177.089 176.000 -0.029 0.000 0.915 27 Q CA 0.722 56.500 55.803 -0.041 0.000 0.943 27 Q CB 0.392 29.114 28.738 -0.026 0.000 1.064 27 Q HN 0.940 nan 8.270 nan 0.000 0.511 28 G N 0.355 109.135 108.800 -0.032 0.000 2.176 28 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.232 28 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.232 28 G C 0.291 175.182 174.900 -0.016 0.000 0.986 28 G CA 0.016 45.109 45.100 -0.011 0.000 0.643 28 G HN 0.537 nan 8.290 nan 0.000 0.522 29 A N 0.313 123.118 122.820 -0.025 0.000 2.354 29 A HA 0.584 4.903 4.320 -0.000 0.000 0.269 29 A C 0.240 177.820 177.584 -0.007 0.000 1.109 29 A CA -0.098 51.929 52.037 -0.018 0.000 0.800 29 A CB 0.449 19.441 19.000 -0.014 0.000 1.045 29 A HN 0.220 nan 8.150 nan 0.000 0.489 30 D N 0.798 121.196 120.400 -0.002 0.000 2.362 30 D HA 0.379 5.018 4.640 -0.000 0.000 0.242 30 D C 0.011 176.317 176.300 0.010 0.000 1.132 30 D CA 0.530 54.535 54.000 0.007 0.000 0.907 30 D CB 0.811 41.613 40.800 0.003 0.000 1.195 30 D HN 0.221 nan 8.370 nan 0.000 0.429 31 I N 0.983 121.565 120.570 0.020 0.000 2.689 31 I HA 0.279 4.449 4.170 -0.000 0.000 0.299 31 I C -0.230 175.905 176.117 0.030 0.000 1.059 31 I CA -0.902 60.413 61.300 0.024 0.000 1.055 31 I CB 1.830 39.850 38.000 0.033 0.000 1.243 31 I HN -0.016 nan 8.210 nan 0.000 0.425 32 V N 6.029 125.958 119.914 0.025 0.000 2.349 32 V HA 0.413 4.532 4.120 -0.000 0.000 0.284 32 V C 0.212 176.328 176.094 0.038 0.000 1.014 32 V CA -0.509 61.804 62.300 0.021 0.000 0.826 32 V CB 1.690 33.507 31.823 -0.010 0.000 1.009 32 V HN 0.453 nan 8.190 nan 0.000 0.431 33 L N 4.655 125.933 121.223 0.091 0.000 2.439 33 L HA 0.632 4.972 4.340 -0.000 0.000 0.261 33 L C 0.308 177.254 176.870 0.127 0.000 1.153 33 L CA -0.066 54.868 54.840 0.156 0.000 0.808 33 L CB 1.071 43.286 42.059 0.260 0.000 1.126 33 L HN 0.747 nan 8.230 nan 0.000 0.460 34 N N 0.160 118.952 118.700 0.153 0.000 2.961 34 N HA 0.560 5.300 4.740 -0.000 0.000 0.245 34 N C -1.144 174.467 175.510 0.168 0.000 1.404 34 N CA 0.297 53.365 53.050 0.031 0.000 0.880 34 N CB 2.580 41.019 38.487 -0.080 0.000 1.461 34 N HN 0.766 nan 8.380 nan 0.000 0.510 35 G N 0.802 109.689 108.800 0.145 0.000 2.465 35 G HA2 0.069 4.029 3.960 -0.000 0.000 0.681 35 G HA3 0.069 4.029 3.960 -0.000 0.000 0.681 35 G C -1.316 173.790 174.900 0.344 0.000 1.340 35 G CA -0.938 44.237 45.100 0.126 0.000 0.884 35 G HN 0.414 nan 8.290 nan 0.000 0.650 36 F N 0.905 120.929 119.950 0.123 0.000 2.471 36 F HA 0.517 5.043 4.527 -0.001 0.000 0.353 36 F C 1.462 177.310 175.800 0.080 0.000 1.113 36 F CA 0.965 59.029 58.000 0.107 0.000 1.262 36 F CB 1.538 40.578 39.000 0.066 0.000 1.146 36 F HN 1.033 nan 8.300 nan 0.000 0.578 37 G N 2.066 111.008 108.800 0.237 0.000 2.325 37 G HA2 0.005 3.965 3.960 -0.000 0.000 0.295 37 G HA3 0.005 3.965 3.960 -0.000 0.000 0.295 37 G C -2.237 172.676 174.900 0.022 0.000 1.274 37 G CA -0.897 44.261 45.100 0.097 0.000 0.857 37 G HN 0.486 nan 8.290 nan 0.000 0.499 38 D N 0.814 121.205 120.400 -0.015 0.000 2.325 38 D HA 0.442 5.082 4.640 -0.000 0.000 0.251 38 D C 1.582 177.838 176.300 -0.074 0.000 1.196 38 D CA 0.416 54.394 54.000 -0.036 0.000 0.866 38 D CB 1.644 42.425 40.800 -0.030 0.000 1.101 38 D HN 0.564 nan 8.370 nan 0.000 0.476 39 A N 4.609 127.391 122.820 -0.062 0.000 1.884 39 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 39 A C 2.153 179.682 177.584 -0.091 0.000 1.197 39 A CA 2.294 54.282 52.037 -0.082 0.000 0.637 39 A CB -0.745 18.239 19.000 -0.027 0.000 0.827 39 A HN 0.711 nan 8.150 nan 0.000 0.450 40 A N -0.728 122.057 122.820 -0.058 0.000 1.865 40 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 40 A C 1.961 179.509 177.584 -0.060 0.000 1.191 40 A CA 1.904 53.912 52.037 -0.049 0.000 0.623 40 A CB -0.526 18.454 19.000 -0.033 0.000 0.826 40 A HN 0.484 nan 8.150 nan 0.000 0.444 41 E N -0.208 119.954 120.200 -0.062 0.000 2.150 41 E HA -0.095 4.254 4.350 -0.000 0.000 0.193 41 E C 1.984 178.529 176.600 -0.093 0.000 0.985 41 E CA 0.795 57.158 56.400 -0.061 0.000 0.814 41 E CB -0.404 29.269 29.700 -0.045 0.000 0.752 41 E HN 0.739 nan 8.360 nan 0.000 0.466 42 I N 1.017 121.494 120.570 -0.154 0.000 2.226 42 I HA -0.275 3.894 4.170 -0.000 0.000 0.245 42 I C 2.522 178.509 176.117 -0.216 0.000 1.100 42 I CA 1.250 62.392 61.300 -0.263 0.000 1.374 42 I CB -0.156 37.513 38.000 -0.551 0.000 1.057 42 I HN 0.052 nan 8.210 nan 0.000 0.413 43 E N 1.743 121.845 120.200 -0.164 0.000 2.110 43 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 43 E C 2.010 178.579 176.600 -0.052 0.000 0.988 43 E CA 1.593 57.940 56.400 -0.087 0.000 0.804 43 E CB -0.077 29.591 29.700 -0.053 0.000 0.745 43 E HN 0.315 nan 8.360 nan 0.000 0.458 44 K N -0.127 120.242 120.400 -0.051 0.000 2.057 44 K HA -0.095 4.224 4.320 -0.000 0.000 0.207 44 K C 2.191 178.776 176.600 -0.025 0.000 1.049 44 K CA 1.496 57.764 56.287 -0.032 0.000 0.931 44 K CB -0.221 32.262 32.500 -0.030 0.000 0.714 44 K HN 0.055 nan 8.250 nan 0.000 0.440 45 V N 1.612 121.505 119.914 -0.034 0.000 2.270 45 V HA -0.232 3.888 4.120 -0.000 0.000 0.245 45 V C 2.521 178.617 176.094 0.002 0.000 1.043 45 V CA 1.641 63.931 62.300 -0.016 0.000 1.014 45 V CB -0.540 31.268 31.823 -0.024 0.000 0.645 45 V HN 0.336 nan 8.190 nan 0.000 0.447 46 R N 0.266 120.762 120.500 -0.008 0.000 2.080 46 R HA -0.206 4.134 4.340 -0.000 0.000 0.236 46 R C 2.318 178.635 176.300 0.029 0.000 1.137 46 R CA 1.969 58.084 56.100 0.026 0.000 0.943 46 R CB -0.530 29.791 30.300 0.035 0.000 0.846 46 R HN 0.482 nan 8.270 nan 0.000 0.431 47 A N 0.197 123.024 122.820 0.012 0.000 1.877 47 A HA -0.077 4.242 4.320 -0.000 0.000 0.216 47 A C 2.396 179.984 177.584 0.007 0.000 1.186 47 A CA 1.774 53.817 52.037 0.010 0.000 0.620 47 A CB -1.284 17.717 19.000 0.001 0.000 0.822 47 A HN 0.600 nan 8.150 nan 0.000 0.443 48 G N -0.228 108.573 108.800 0.001 0.000 2.446 48 G HA2 -0.196 3.763 3.960 -0.000 0.000 0.217 48 G HA3 -0.196 3.763 3.960 -0.000 0.000 0.217 48 G C 1.500 176.397 174.900 -0.005 0.000 1.168 48 G CA 1.283 46.378 45.100 -0.008 0.000 0.771 48 G HN 0.451 nan 8.290 nan 0.000 0.551 49 L N 1.334 122.577 121.223 0.033 0.000 2.017 49 L HA 0.101 4.441 4.340 -0.000 0.000 0.208 49 L C 3.133 180.059 176.870 0.094 0.000 1.073 49 L CA 2.171 57.068 54.840 0.094 0.000 0.745 49 L CB -0.740 41.391 42.059 0.120 0.000 0.894 49 L HN 0.253 nan 8.230 nan 0.000 0.432 50 A N -0.732 122.124 122.820 0.061 0.000 1.877 50 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 50 A C 2.437 180.035 177.584 0.024 0.000 1.186 50 A CA 1.920 53.989 52.037 0.053 0.000 0.620 50 A CB -1.174 17.849 19.000 0.039 0.000 0.822 50 A HN 0.550 nan 8.150 nan 0.000 0.443 51 A N -1.313 121.505 122.820 -0.003 0.000 1.873 51 A HA -0.165 4.155 4.320 -0.000 0.000 0.215 51 A C 2.140 179.683 177.584 -0.069 0.000 1.186 51 A CA 1.649 53.671 52.037 -0.026 0.000 0.616 51 A CB -0.494 18.489 19.000 -0.027 0.000 0.823 51 A HN 0.477 nan 8.150 nan 0.000 0.442 52 Q N -0.377 119.342 119.800 -0.134 0.000 2.061 52 Q HA -0.156 4.183 4.340 -0.000 0.000 0.204 52 Q C 1.362 177.113 176.000 -0.416 0.000 0.984 52 Q CA 1.592 57.208 55.803 -0.312 0.000 0.846 52 Q CB -0.395 28.060 28.738 -0.471 0.000 0.902 52 Q HN 0.847 nan 8.270 nan 0.000 0.421 53 H N -1.640 117.435 119.070 0.009 0.000 2.652 53 H HA 0.250 4.807 4.556 0.001 0.000 0.274 53 H C 0.606 175.939 175.328 0.007 0.000 1.021 53 H CA 0.530 56.584 56.048 0.009 0.000 1.187 53 H CB 0.627 30.396 29.762 0.011 0.000 1.505 53 H HN 0.349 nan 8.280 nan 0.000 0.530 54 G N 2.087 110.927 108.800 0.068 0.000 2.338 54 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.296 54 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.296 54 G C 0.339 175.272 174.900 0.055 0.000 1.040 54 G CA 0.695 45.823 45.100 0.047 0.000 1.004 54 G HN 0.446 nan 8.290 nan 0.000 0.509 55 V N -3.962 115.993 119.914 0.068 0.000 3.040 55 V HA 0.828 4.947 4.120 -0.000 0.000 0.312 55 V C 0.312 176.432 176.094 0.043 0.000 1.115 55 V CA -1.616 60.715 62.300 0.051 0.000 0.998 55 V CB 1.946 33.803 31.823 0.056 0.000 1.042 55 V HN 0.439 nan 8.190 nan 0.000 0.433 56 K N 1.501 121.919 120.400 0.030 0.000 2.322 56 K HA 0.614 4.934 4.320 -0.000 0.000 0.283 56 K C -1.254 175.366 176.600 0.034 0.000 1.042 56 K CA -0.251 56.053 56.287 0.027 0.000 0.958 56 K CB 1.113 33.623 32.500 0.017 0.000 0.984 56 K HN 0.707 nan 8.250 nan 0.000 0.473 57 V N 6.586 126.525 119.914 0.042 0.000 2.525 57 V HA 0.392 4.512 4.120 -0.000 0.000 0.299 57 V C -0.410 175.721 176.094 0.061 0.000 1.034 57 V CA -0.848 61.484 62.300 0.053 0.000 0.863 57 V CB 1.397 33.258 31.823 0.065 0.000 0.999 57 V HN 0.716 nan 8.190 nan 0.000 0.423 58 L N 3.688 124.951 121.223 0.067 0.000 2.271 58 L HA 0.702 5.042 4.340 -0.000 0.000 0.265 58 L C -1.312 175.644 176.870 0.143 0.000 1.013 58 L CA -1.059 53.831 54.840 0.082 0.000 0.820 58 L CB 2.074 44.157 42.059 0.040 0.000 1.352 58 L HN 0.667 nan 8.230 nan 0.000 0.443 59 Y N 0.306 120.615 120.300 0.015 0.000 2.421 59 Y HA 0.436 4.985 4.550 -0.002 0.000 0.339 59 Y C -1.557 174.356 175.900 0.021 0.000 0.996 59 Y CA -0.929 57.184 58.100 0.020 0.000 1.046 59 Y CB 1.715 40.191 38.460 0.026 0.000 1.226 59 Y HN 0.452 nan 8.280 nan 0.000 0.445 60 D N 3.799 123.724 120.400 -0.791 0.000 2.505 60 D HA 0.291 4.931 4.640 -0.000 0.000 0.250 60 D C 0.187 175.966 176.300 -0.868 0.000 1.164 60 D CA -0.292 53.326 54.000 -0.637 0.000 0.870 60 D CB 1.616 42.244 40.800 -0.288 0.000 1.160 60 D HN 0.954 nan 8.370 nan 0.000 0.549 61 G N 2.499 110.850 108.800 -0.748 0.000 3.374 61 G HA2 0.348 4.308 3.960 -0.000 0.000 0.252 61 G HA3 0.348 4.308 3.960 -0.000 0.000 0.252 61 G C 0.681 175.583 174.900 0.003 0.000 1.326 61 G CA -0.014 44.935 45.100 -0.251 0.000 1.133 61 G HN 0.604 nan 8.290 nan 0.000 0.528 62 A N 0.513 123.271 122.820 -0.104 0.000 2.540 62 A HA 0.262 4.581 4.320 -0.000 0.000 0.239 62 A C 0.386 177.936 177.584 -0.056 0.000 1.061 62 A CA -0.158 51.849 52.037 -0.049 0.000 0.758 62 A CB 0.347 19.291 19.000 -0.093 0.000 0.991 62 A HN 0.266 nan 8.150 nan 0.000 0.502 63 D N 2.673 123.082 120.400 0.015 0.000 2.359 63 D HA 0.158 4.798 4.640 -0.000 0.000 0.250 63 D C 0.966 177.175 176.300 -0.152 0.000 1.264 63 D CA 0.006 53.974 54.000 -0.053 0.000 0.911 63 D CB 0.020 40.931 40.800 0.184 0.000 1.056 63 D HN 0.456 nan 8.370 nan 0.000 0.499 64 L N 2.709 123.769 121.223 -0.272 0.000 2.447 64 L HA -0.167 4.173 4.340 -0.000 0.000 0.225 64 L C 2.243 179.041 176.870 -0.121 0.000 1.148 64 L CA 0.961 55.691 54.840 -0.183 0.000 0.808 64 L CB -0.444 41.496 42.059 -0.200 0.000 0.928 64 L HN 0.379 nan 8.230 nan 0.000 0.448 65 S N -1.830 113.806 115.700 -0.107 0.000 2.561 65 S HA 0.018 4.488 4.470 -0.000 0.000 0.225 65 S C 0.818 175.396 174.600 -0.037 0.000 0.977 65 S CA 0.109 58.281 58.200 -0.047 0.000 0.926 65 S CB -0.007 63.187 63.200 -0.010 0.000 0.769 65 S HN 0.134 nan 8.310 nan 0.000 0.533 66 K N 1.761 122.123 120.400 -0.064 0.000 2.293 66 K HA 0.406 4.726 4.320 -0.000 0.000 0.267 66 K C 1.323 177.806 176.600 -0.196 0.000 1.010 66 K CA 0.046 56.279 56.287 -0.091 0.000 0.875 66 K CB 1.141 33.608 32.500 -0.056 0.000 1.106 66 K HN 0.199 nan 8.250 nan 0.000 0.450 67 G N 2.666 111.261 108.800 -0.342 0.000 2.529 67 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.219 67 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.219 67 G C 1.211 175.791 174.900 -0.534 0.000 1.177 67 G CA 0.929 45.507 45.100 -0.870 0.000 0.773 67 G HN 0.761 nan 8.290 nan 0.000 0.573 68 E N 0.485 120.506 120.200 -0.297 0.000 2.204 68 E HA 0.034 4.384 4.350 -0.000 0.000 0.195 68 E C 2.653 179.176 176.600 -0.129 0.000 0.990 68 E CA 0.896 57.194 56.400 -0.171 0.000 0.821 68 E CB -0.230 29.409 29.700 -0.102 0.000 0.750 68 E HN 0.386 nan 8.360 nan 0.000 0.477 69 A N 0.254 122.997 122.820 -0.127 0.000 1.929 69 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 69 A C 2.315 179.840 177.584 -0.098 0.000 1.176 69 A CA 1.068 53.051 52.037 -0.090 0.000 0.628 69 A CB -0.362 18.597 19.000 -0.069 0.000 0.816 69 A HN 0.208 nan 8.150 nan 0.000 0.444 70 V N 0.038 119.879 119.914 -0.123 0.000 2.307 70 V HA -0.252 3.867 4.120 -0.000 0.000 0.245 70 V C 2.597 178.644 176.094 -0.077 0.000 1.045 70 V CA 2.219 64.462 62.300 -0.095 0.000 1.024 70 V CB -0.836 30.943 31.823 -0.073 0.000 0.651 70 V HN 0.518 nan 8.190 nan 0.000 0.449 71 R N 0.380 120.826 120.500 -0.089 0.000 2.096 71 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 71 R C 2.454 178.727 176.300 -0.044 0.000 1.127 71 R CA 1.430 57.494 56.100 -0.060 0.000 0.968 71 R CB -0.824 29.435 30.300 -0.068 0.000 0.861 71 R HN 0.589 nan 8.270 nan 0.000 0.440 72 G N 1.154 109.920 108.800 -0.056 0.000 2.432 72 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.219 72 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.219 72 G C 1.317 176.186 174.900 -0.050 0.000 1.135 72 G CA 0.340 45.413 45.100 -0.046 0.000 0.767 72 G HN 0.181 nan 8.290 nan 0.000 0.550 73 L N 0.945 122.131 121.223 -0.062 0.000 2.017 73 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 73 L C 2.885 179.719 176.870 -0.060 0.000 1.073 73 L CA 1.636 56.433 54.840 -0.072 0.000 0.745 73 L CB -0.677 41.334 42.059 -0.081 0.000 0.894 73 L HN 0.078 nan 8.230 nan 0.000 0.432 74 V N 0.094 119.981 119.914 -0.045 0.000 2.295 74 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 74 V C 2.364 178.428 176.094 -0.050 0.000 1.049 74 V CA 1.955 64.234 62.300 -0.035 0.000 1.024 74 V CB -0.946 30.878 31.823 0.002 0.000 0.648 74 V HN 0.451 nan 8.190 nan 0.000 0.447 75 D N 0.584 120.973 120.400 -0.019 0.000 2.116 75 D HA -0.176 4.464 4.640 -0.000 0.000 0.193 75 D C 1.993 178.262 176.300 -0.052 0.000 0.998 75 D CA 1.749 55.742 54.000 -0.013 0.000 0.836 75 D CB -0.503 40.303 40.800 0.011 0.000 0.951 75 D HN 0.452 nan 8.370 nan 0.000 0.449 76 N N 0.488 119.158 118.700 -0.049 0.000 2.244 76 N HA -0.046 4.693 4.740 -0.000 0.000 0.183 76 N C 1.634 177.107 175.510 -0.062 0.000 1.016 76 N CA 1.137 54.157 53.050 -0.050 0.000 0.866 76 N CB -0.291 38.167 38.487 -0.049 0.000 0.980 76 N HN 0.139 nan 8.380 nan 0.000 0.430 77 A N 0.374 123.150 122.820 -0.072 0.000 1.902 77 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 77 A C 2.319 179.847 177.584 -0.093 0.000 1.181 77 A CA 1.289 53.283 52.037 -0.072 0.000 0.623 77 A CB -0.829 18.130 19.000 -0.069 0.000 0.818 77 A HN 0.098 nan 8.150 nan 0.000 0.443 78 V N 0.041 119.865 119.914 -0.149 0.000 2.261 78 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 78 V C 2.634 178.658 176.094 -0.118 0.000 1.047 78 V CA 2.253 64.433 62.300 -0.201 0.000 1.015 78 V CB -0.850 30.718 31.823 -0.425 0.000 0.642 78 V HN 0.518 nan 8.190 nan 0.000 0.446 79 R N -0.329 120.118 120.500 -0.089 0.000 2.091 79 R HA -0.175 4.164 4.340 -0.000 0.000 0.238 79 R C 2.373 178.650 176.300 -0.038 0.000 1.136 79 R CA 1.450 57.520 56.100 -0.050 0.000 0.959 79 R CB -0.251 30.028 30.300 -0.035 0.000 0.856 79 R HN 0.517 nan 8.270 nan 0.000 0.437 80 Q N -0.824 118.952 119.800 -0.040 0.000 2.250 80 Q HA 0.084 4.424 4.340 -0.000 0.000 0.200 80 Q C 1.822 177.807 176.000 -0.026 0.000 0.941 80 Q CA 0.855 56.642 55.803 -0.027 0.000 0.872 80 Q CB 0.289 29.013 28.738 -0.023 0.000 0.965 80 Q HN 0.288 nan 8.270 nan 0.000 0.480 81 M N -1.743 117.835 119.600 -0.036 0.000 2.492 81 M HA 0.243 4.722 4.480 -0.000 0.000 0.255 81 M C 1.104 177.384 176.300 -0.033 0.000 1.139 81 M CA 0.995 56.277 55.300 -0.030 0.000 1.096 81 M CB 0.204 32.785 32.600 -0.032 0.000 1.360 81 M HN 0.331 nan 8.290 nan 0.000 0.480 82 G N 2.104 110.878 108.800 -0.044 0.000 2.232 82 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.226 82 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.226 82 G C 0.401 175.272 174.900 -0.049 0.000 0.996 82 G CA 0.387 45.464 45.100 -0.039 0.000 0.626 82 G HN 0.558 nan 8.290 nan 0.000 0.509 83 R N -1.388 119.073 120.500 -0.065 0.000 2.888 83 R HA 0.662 5.001 4.340 -0.000 0.000 0.277 83 R C -1.773 174.486 176.300 -0.068 0.000 0.981 83 R CA -0.565 55.494 56.100 -0.069 0.000 0.841 83 R CB 0.465 30.756 30.300 -0.014 0.000 1.405 83 R HN 0.874 nan 8.270 nan 0.000 0.472 84 I N 1.536 122.084 120.570 -0.036 0.000 2.560 84 I HA 0.262 4.432 4.170 -0.000 0.000 0.278 84 I C -0.571 175.588 176.117 0.069 0.000 1.089 84 I CA -0.565 60.733 61.300 -0.004 0.000 1.086 84 I CB 1.610 39.587 38.000 -0.038 0.000 1.202 84 I HN 0.708 nan 8.210 nan 0.000 0.471 85 D N 6.596 127.061 120.400 0.109 0.000 2.240 85 D HA 0.197 4.837 4.640 -0.000 0.000 0.206 85 D C 0.357 176.768 176.300 0.186 0.000 0.963 85 D CA 1.139 55.285 54.000 0.244 0.000 0.863 85 D CB 0.939 41.916 40.800 0.294 0.000 0.973 85 D HN 0.361 nan 8.370 nan 0.000 0.501 86 I N 1.339 121.975 120.570 0.110 0.000 2.466 86 I HA 0.237 4.406 4.170 -0.000 0.000 0.289 86 I C -1.186 174.949 176.117 0.030 0.000 1.026 86 I CA -0.896 60.443 61.300 0.064 0.000 1.078 86 I CB 2.748 40.792 38.000 0.074 0.000 1.249 86 I HN -0.210 nan 8.210 nan 0.000 0.429 87 L N 8.237 129.468 121.223 0.014 0.000 2.343 87 L HA 0.577 4.916 4.340 -0.000 0.000 0.278 87 L C -1.070 175.803 176.870 0.006 0.000 0.996 87 L CA -0.425 54.421 54.840 0.009 0.000 0.831 87 L CB 1.676 43.741 42.059 0.010 0.000 1.232 87 L HN 0.319 nan 8.230 nan 0.000 0.413 88 V N 4.891 124.808 119.914 0.006 0.000 2.311 88 V HA 0.395 4.515 4.120 -0.000 0.000 0.275 88 V C -0.121 175.973 176.094 0.001 0.000 1.022 88 V CA -0.556 61.748 62.300 0.006 0.000 0.830 88 V CB 1.018 32.848 31.823 0.011 0.000 1.012 88 V HN 0.775 nan 8.190 nan 0.000 0.452 89 N N 3.867 122.566 118.700 -0.000 0.000 2.469 89 N HA 0.200 4.939 4.740 -0.000 0.000 0.239 89 N C 0.797 176.299 175.510 -0.013 0.000 1.053 89 N CA -0.272 52.772 53.050 -0.011 0.000 0.937 89 N CB 0.580 39.061 38.487 -0.010 0.000 1.163 89 N HN 0.694 nan 8.380 nan 0.000 0.509 90 N N 2.116 120.810 118.700 -0.011 0.000 2.516 90 N HA 0.133 4.873 4.740 -0.000 0.000 0.197 90 N C 0.062 175.571 175.510 -0.002 0.000 1.064 90 N CA -0.125 52.924 53.050 -0.002 0.000 0.866 90 N CB 0.304 38.797 38.487 0.011 0.000 1.255 90 N HN 0.484 nan 8.380 nan 0.000 0.447 91 A N -0.175 122.636 122.820 -0.015 0.000 2.609 91 A HA 0.460 4.780 4.320 -0.000 0.000 0.232 91 A C 0.621 178.200 177.584 -0.007 0.000 1.041 91 A CA 0.896 52.922 52.037 -0.018 0.000 0.753 91 A CB -0.657 18.308 19.000 -0.058 0.000 0.966 91 A HN 0.496 nan 8.150 nan 0.000 0.510 92 G N 0.212 109.028 108.800 0.026 0.000 2.646 92 G HA2 0.650 4.609 3.960 -0.000 0.000 0.291 92 G HA3 0.650 4.609 3.960 -0.000 0.000 0.291 92 G C -0.881 174.081 174.900 0.104 0.000 1.445 92 G CA -0.085 45.056 45.100 0.069 0.000 0.814 92 G HN 1.663 nan 8.290 nan 0.000 0.495 93 I N -2.839 117.822 120.570 0.152 0.000 3.006 93 I HA 0.763 4.933 4.170 -0.000 0.000 0.306 93 I C -1.078 175.159 176.117 0.200 0.000 1.250 93 I CA -1.176 60.207 61.300 0.138 0.000 0.996 93 I CB 2.363 40.421 38.000 0.097 0.000 1.261 93 I HN 0.530 nan 8.210 nan 0.000 0.442 94 Q N 1.319 121.191 119.800 0.120 0.000 2.605 94 Q HA 0.593 4.933 4.340 -0.000 0.000 0.296 94 Q C -1.668 174.433 176.000 0.168 0.000 1.056 94 Q CA -1.043 54.820 55.803 0.100 0.000 0.778 94 Q CB 3.108 31.739 28.738 -0.177 0.000 1.497 94 Q HN 0.779 nan 8.270 nan 0.000 0.443 95 H N -0.703 118.410 119.070 0.073 0.000 3.129 95 H HA 0.350 4.906 4.556 -0.001 0.000 0.342 95 H C -1.782 173.554 175.328 0.013 0.000 1.092 95 H CA -0.136 55.904 56.048 -0.012 0.000 1.310 95 H CB 1.774 31.465 29.762 -0.118 0.000 1.932 95 H HN 0.504 nan 8.280 nan 0.000 0.507 96 T N 3.501 117.668 114.554 -0.645 0.000 2.797 96 T HA 0.867 5.217 4.350 -0.000 0.000 0.279 96 T C -0.855 173.546 174.700 -0.499 0.000 0.991 96 T CA 0.140 62.025 62.100 -0.358 0.000 0.979 96 T CB 0.997 69.744 68.868 -0.202 0.000 0.943 96 T HN 0.839 nan 8.240 nan 0.000 0.444 97 A N 2.753 125.490 122.820 -0.138 0.000 2.569 97 A HA 0.569 4.889 4.320 -0.000 0.000 0.292 97 A C -1.258 176.434 177.584 0.180 0.000 1.032 97 A CA -0.933 51.077 52.037 -0.044 0.000 0.669 97 A CB 0.536 19.449 19.000 -0.144 0.000 1.290 97 A HN 0.736 nan 8.150 nan 0.000 0.422 98 L N 1.999 123.300 121.223 0.130 0.000 2.467 98 L HA 0.171 4.511 4.340 -0.000 0.000 0.270 98 L C 1.679 178.680 176.870 0.218 0.000 1.205 98 L CA -0.151 54.774 54.840 0.141 0.000 0.828 98 L CB 0.292 42.401 42.059 0.084 0.000 1.101 98 L HN 0.813 nan 8.230 nan 0.000 0.479 99 I N 1.045 121.714 120.570 0.165 0.000 2.151 99 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 99 I C 2.394 178.586 176.117 0.126 0.000 1.080 99 I CA 1.523 62.905 61.300 0.137 0.000 1.339 99 I CB -0.283 37.734 38.000 0.028 0.000 1.039 99 I HN 0.808 nan 8.210 nan 0.000 0.409 100 E N 0.278 120.527 120.200 0.081 0.000 2.338 100 E HA -0.211 4.139 4.350 -0.000 0.000 0.197 100 E C 0.560 177.210 176.600 0.083 0.000 1.007 100 E CA 1.132 57.566 56.400 0.058 0.000 0.849 100 E CB -0.309 29.411 29.700 0.033 0.000 0.774 100 E HN 0.548 nan 8.360 nan 0.000 0.506 101 D N -0.059 120.413 120.400 0.121 0.000 2.398 101 D HA 0.089 4.728 4.640 -0.000 0.000 0.210 101 D C -0.527 175.865 176.300 0.154 0.000 1.094 101 D CA -0.208 53.856 54.000 0.107 0.000 0.839 101 D CB -0.182 40.662 40.800 0.074 0.000 0.963 101 D HN 0.069 nan 8.370 nan 0.000 0.506 102 F N 2.642 122.650 119.950 0.098 0.000 2.471 102 F HA 0.201 4.728 4.527 -0.001 0.000 0.365 102 F C -1.816 174.047 175.800 0.105 0.000 1.095 102 F CA -1.894 56.202 58.000 0.159 0.000 1.174 102 F CB 0.700 39.814 39.000 0.189 0.000 1.105 102 F HN -0.266 nan 8.300 nan 0.000 0.535 103 P HA 0.014 nan 4.420 nan 0.000 0.264 103 P C 0.641 178.092 177.300 0.250 0.000 1.193 103 P CA 0.271 63.429 63.100 0.097 0.000 0.763 103 P CB 0.784 32.435 31.700 -0.081 0.000 0.810 104 T N 1.535 116.195 114.554 0.177 0.000 2.759 104 T HA -0.170 4.179 4.350 -0.000 0.000 0.269 104 T C 1.320 176.162 174.700 0.237 0.000 1.042 104 T CA 1.550 63.769 62.100 0.198 0.000 1.140 104 T CB -0.327 68.598 68.868 0.095 0.000 0.864 104 T HN 0.491 nan 8.240 nan 0.000 0.455 105 E N 0.941 121.227 120.200 0.144 0.000 2.077 105 E HA -0.069 4.280 4.350 -0.000 0.000 0.193 105 E C 2.369 179.044 176.600 0.126 0.000 0.989 105 E CA 0.878 57.343 56.400 0.108 0.000 0.800 105 E CB -0.080 29.648 29.700 0.046 0.000 0.746 105 E HN 0.223 nan 8.360 nan 0.000 0.452 106 K N 0.017 120.493 120.400 0.127 0.000 2.057 106 K HA -0.106 4.213 4.320 -0.000 0.000 0.206 106 K C 1.886 178.712 176.600 0.376 0.000 1.050 106 K CA 0.805 57.175 56.287 0.139 0.000 0.935 106 K CB -0.617 31.788 32.500 -0.159 0.000 0.715 106 K HN 0.360 nan 8.250 nan 0.000 0.439 107 W N 2.971 124.473 121.300 0.337 0.000 2.335 107 W HA -0.227 4.433 4.660 0.000 0.000 0.311 107 W C 0.845 177.409 176.519 0.076 0.000 1.213 107 W CA 1.636 59.078 57.345 0.161 0.000 1.274 107 W CB -0.175 29.315 29.460 0.050 0.000 1.148 107 W HN 0.085 nan 8.180 nan 0.000 0.498 108 D N 0.560 121.099 120.400 0.231 0.000 2.144 108 D HA -0.125 4.515 4.640 -0.000 0.000 0.199 108 D C 2.375 178.672 176.300 -0.006 0.000 0.984 108 D CA 2.058 56.117 54.000 0.098 0.000 0.834 108 D CB -0.799 40.096 40.800 0.158 0.000 0.955 108 D HN 0.196 nan 8.370 nan 0.000 0.465 109 A N 0.568 123.407 122.820 0.032 0.000 1.930 109 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 109 A C 2.354 179.926 177.584 -0.020 0.000 1.175 109 A CA 0.700 52.747 52.037 0.017 0.000 0.627 109 A CB -0.587 18.439 19.000 0.044 0.000 0.815 109 A HN 0.173 nan 8.150 nan 0.000 0.443 110 I N -0.883 119.665 120.570 -0.036 0.000 2.252 110 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 110 I C 2.161 178.168 176.117 -0.182 0.000 1.102 110 I CA 0.783 62.045 61.300 -0.062 0.000 1.385 110 I CB -0.215 37.776 38.000 -0.015 0.000 1.064 110 I HN 0.220 nan 8.210 nan 0.000 0.414 111 L N 0.631 121.668 121.223 -0.311 0.000 2.093 111 L HA -0.115 4.224 4.340 -0.000 0.000 0.208 111 L C 2.665 179.429 176.870 -0.176 0.000 1.085 111 L CA 1.937 56.582 54.840 -0.325 0.000 0.755 111 L CB -1.042 40.756 42.059 -0.435 0.000 0.904 111 L HN 0.171 nan 8.230 nan 0.000 0.435 112 A N -0.926 121.829 122.820 -0.110 0.000 1.877 112 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 112 A C 2.237 179.795 177.584 -0.042 0.000 1.186 112 A CA 1.958 53.969 52.037 -0.043 0.000 0.620 112 A CB -0.755 18.240 19.000 -0.009 0.000 0.822 112 A HN 0.326 nan 8.150 nan 0.000 0.443 113 L N -0.134 121.055 121.223 -0.056 0.000 2.102 113 L HA 0.031 4.371 4.340 -0.000 0.000 0.202 113 L C 1.554 178.378 176.870 -0.076 0.000 1.076 113 L CA 2.159 56.965 54.840 -0.057 0.000 0.761 113 L CB -0.697 41.335 42.059 -0.045 0.000 0.921 113 L HN 0.333 nan 8.230 nan 0.000 0.444 114 N N -1.149 117.492 118.700 -0.097 0.000 2.409 114 N HA -0.052 4.688 4.740 -0.000 0.000 0.179 114 N C 1.294 176.705 175.510 -0.165 0.000 1.032 114 N CA 1.306 54.276 53.050 -0.133 0.000 0.898 114 N CB 0.143 38.524 38.487 -0.178 0.000 0.971 114 N HN 0.342 nan 8.380 nan 0.000 0.441 115 L N -1.326 119.795 121.223 -0.170 0.000 2.666 115 L HA 0.336 4.675 4.340 -0.000 0.000 0.184 115 L C 1.628 178.370 176.870 -0.214 0.000 1.092 115 L CA 0.860 55.580 54.840 -0.201 0.000 0.857 115 L CB -0.648 41.284 42.059 -0.211 0.000 1.281 115 L HN -0.161 nan 8.230 nan 0.000 0.489 116 S N 0.570 116.183 115.700 -0.145 0.000 2.399 116 S HA -0.099 4.371 4.470 -0.000 0.000 0.231 116 S C 2.018 176.607 174.600 -0.020 0.000 1.022 116 S CA 1.160 59.309 58.200 -0.085 0.000 0.983 116 S CB -0.517 62.700 63.200 0.029 0.000 0.803 116 S HN 0.608 nan 8.310 nan 0.000 0.480 117 A N 1.083 123.897 122.820 -0.010 0.000 1.933 117 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 117 A C 2.283 179.824 177.584 -0.071 0.000 1.175 117 A CA 1.451 53.490 52.037 0.005 0.000 0.628 117 A CB -0.791 18.186 19.000 -0.038 0.000 0.814 117 A HN 0.366 nan 8.150 nan 0.000 0.444 118 V N -0.948 118.877 119.914 -0.148 0.000 2.427 118 V HA -0.222 3.897 4.120 -0.000 0.000 0.248 118 V C 2.263 178.194 176.094 -0.273 0.000 1.051 118 V CA 2.014 64.211 62.300 -0.172 0.000 1.048 118 V CB -1.006 30.702 31.823 -0.192 0.000 0.666 118 V HN 0.683 nan 8.190 nan 0.000 0.456 119 F N 0.987 120.525 119.950 -0.687 0.000 2.084 119 F HA -0.157 4.371 4.527 0.000 0.000 0.296 119 F C 2.559 178.196 175.800 -0.273 0.000 1.111 119 F CA 1.885 59.434 58.000 -0.753 0.000 1.224 119 F CB -0.784 37.692 39.000 -0.873 0.000 0.991 119 F HN 0.224 nan 8.300 nan 0.000 0.471 120 H N -0.045 118.649 119.070 -0.626 0.000 2.353 120 H HA -0.038 4.517 4.556 -0.000 0.000 0.300 120 H C 2.518 177.642 175.328 -0.341 0.000 1.090 120 H CA 1.372 57.057 56.048 -0.605 0.000 1.327 120 H CB -1.140 28.438 29.762 -0.306 0.000 1.383 120 H HN 0.471 nan 8.280 nan 0.000 0.508 121 G N -0.112 108.633 108.800 -0.092 0.000 2.402 121 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.216 121 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.216 121 G C 1.855 176.736 174.900 -0.031 0.000 1.162 121 G CA 1.280 46.350 45.100 -0.050 0.000 0.777 121 G HN 0.341 nan 8.290 nan 0.000 0.539 122 T N 1.718 116.270 114.554 -0.002 0.000 2.708 122 T HA -0.002 4.348 4.350 -0.000 0.000 0.266 122 T C 2.838 177.552 174.700 0.023 0.000 1.037 122 T CA 1.573 63.722 62.100 0.081 0.000 1.146 122 T CB -0.429 68.630 68.868 0.319 0.000 0.865 122 T HN 0.361 nan 8.240 nan 0.000 0.435 123 A N 1.454 124.231 122.820 -0.071 0.000 1.908 123 A HA 0.047 4.367 4.320 -0.000 0.000 0.218 123 A C 2.597 180.139 177.584 -0.070 0.000 1.181 123 A CA 2.018 53.993 52.037 -0.104 0.000 0.627 123 A CB -1.067 17.739 19.000 -0.322 0.000 0.818 123 A HN 0.526 nan 8.150 nan 0.000 0.445 124 A N -0.743 122.039 122.820 -0.062 0.000 1.968 124 A HA 0.307 4.627 4.320 -0.000 0.000 0.217 124 A C 2.378 180.010 177.584 0.080 0.000 1.169 124 A CA 1.726 53.762 52.037 -0.002 0.000 0.638 124 A CB -0.673 18.331 19.000 0.006 0.000 0.812 124 A HN 0.976 nan 8.150 nan 0.000 0.446 125 A N -0.299 122.564 122.820 0.073 0.000 1.935 125 A HA 0.168 4.488 4.320 -0.000 0.000 0.214 125 A C 2.052 179.687 177.584 0.086 0.000 1.178 125 A CA 0.908 53.025 52.037 0.133 0.000 0.640 125 A CB -0.486 18.555 19.000 0.070 0.000 0.825 125 A HN 0.420 nan 8.150 nan 0.000 0.447 126 L N -0.326 120.905 121.223 0.014 0.000 2.043 126 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 126 L C -0.478 176.359 176.870 -0.055 0.000 1.075 126 L CA 1.767 56.596 54.840 -0.019 0.000 0.752 126 L CB -1.544 40.499 42.059 -0.026 0.000 0.891 126 L HN 0.242 nan 8.230 nan 0.000 0.432 127 P HA -0.159 nan 4.420 nan 0.000 0.216 127 P C 1.369 178.546 177.300 -0.205 0.000 1.150 127 P CA 1.380 64.356 63.100 -0.206 0.000 0.837 127 P CB -0.108 31.400 31.700 -0.320 0.000 0.786 128 H N -1.582 117.487 119.070 -0.003 0.000 2.363 128 H HA 0.081 4.637 4.556 0.001 0.000 0.301 128 H C 2.009 177.344 175.328 0.012 0.000 1.074 128 H CA 1.260 57.311 56.048 0.005 0.000 1.354 128 H CB -0.793 28.973 29.762 0.006 0.000 1.397 128 H HN 0.194 nan 8.280 nan 0.000 0.516 129 M N 0.714 120.385 119.600 0.119 0.000 2.117 129 M HA -0.131 4.348 4.480 -0.000 0.000 0.262 129 M C 2.209 178.527 176.300 0.030 0.000 1.065 129 M CA 1.455 56.794 55.300 0.065 0.000 1.114 129 M CB -0.186 32.420 32.600 0.011 0.000 1.361 129 M HN 0.112 nan 8.290 nan 0.000 0.408 130 K N -0.012 120.389 120.400 0.002 0.000 2.097 130 K HA -0.097 4.223 4.320 -0.000 0.000 0.205 130 K C 2.111 178.715 176.600 0.007 0.000 1.050 130 K CA 0.827 57.108 56.287 -0.009 0.000 0.938 130 K CB -0.071 32.412 32.500 -0.028 0.000 0.718 130 K HN 0.134 nan 8.250 nan 0.000 0.442 131 K N 1.263 121.672 120.400 0.015 0.000 2.103 131 K HA -0.106 4.214 4.320 -0.000 0.000 0.204 131 K C 2.032 178.660 176.600 0.046 0.000 1.052 131 K CA 1.364 57.666 56.287 0.025 0.000 0.945 131 K CB 0.008 32.524 32.500 0.027 0.000 0.722 131 K HN 0.282 nan 8.250 nan 0.000 0.443 132 Q N -0.940 118.903 119.800 0.071 0.000 2.230 132 Q HA -0.004 4.336 4.340 -0.000 0.000 0.202 132 Q C 1.015 177.075 176.000 0.100 0.000 0.963 132 Q CA 0.906 56.763 55.803 0.090 0.000 0.866 132 Q CB 0.167 28.982 28.738 0.128 0.000 0.931 132 Q HN 0.492 nan 8.270 nan 0.000 0.452 133 G N 0.478 109.329 108.800 0.085 0.000 2.143 133 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.249 133 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.249 133 G C -0.360 174.630 174.900 0.150 0.000 0.981 133 G CA 0.248 45.398 45.100 0.083 0.000 0.665 133 G HN 0.321 nan 8.290 nan 0.000 0.528 134 F N -0.048 119.898 119.950 -0.006 0.000 2.596 134 F HA 0.635 5.162 4.527 0.000 0.000 0.311 134 F C -0.026 175.769 175.800 -0.009 0.000 1.116 134 F CA 0.264 58.257 58.000 -0.012 0.000 0.957 134 F CB 1.957 40.949 39.000 -0.013 0.000 1.250 134 F HN 0.683 nan 8.300 nan 0.000 0.444 135 G N 4.716 112.966 108.800 -0.916 0.000 2.691 135 G HA2 0.536 4.496 3.960 -0.000 0.000 0.298 135 G HA3 0.536 4.496 3.960 -0.000 0.000 0.298 135 G C -2.320 172.220 174.900 -0.600 0.000 1.471 135 G CA -1.017 43.764 45.100 -0.532 0.000 0.912 135 G HN 0.513 nan 8.290 nan 0.000 0.553 136 R N 1.871 122.169 120.500 -0.337 0.000 2.521 136 R HA 0.350 4.689 4.340 -0.000 0.000 0.295 136 R C -0.844 175.396 176.300 -0.100 0.000 1.183 136 R CA -0.594 55.374 56.100 -0.220 0.000 0.957 136 R CB 1.579 31.791 30.300 -0.148 0.000 1.171 136 R HN 0.526 nan 8.270 nan 0.000 0.494 137 I N 4.842 125.360 120.570 -0.087 0.000 2.321 137 I HA 0.423 4.592 4.170 -0.000 0.000 0.291 137 I C 0.189 176.289 176.117 -0.029 0.000 0.998 137 I CA -0.542 60.735 61.300 -0.038 0.000 1.227 137 I CB 1.267 39.254 38.000 -0.022 0.000 1.368 137 I HN 0.355 nan 8.210 nan 0.000 0.466 138 I N 6.439 127.002 120.570 -0.012 0.000 2.420 138 I HA 0.282 4.452 4.170 -0.000 0.000 0.282 138 I C -0.487 175.632 176.117 0.003 0.000 1.019 138 I CA -0.364 60.933 61.300 -0.006 0.000 1.130 138 I CB 0.995 38.993 38.000 -0.002 0.000 1.262 138 I HN 0.551 nan 8.210 nan 0.000 0.454 139 N N 6.821 125.524 118.700 0.005 0.000 2.419 139 N HA 0.369 5.109 4.740 -0.000 0.000 0.264 139 N C -0.596 174.906 175.510 -0.012 0.000 1.031 139 N CA -0.731 52.322 53.050 0.004 0.000 0.951 139 N CB 1.545 40.046 38.487 0.022 0.000 1.101 139 N HN 0.382 nan 8.380 nan 0.000 0.488 140 I N 2.944 123.505 120.570 -0.015 0.000 2.278 140 I HA 0.127 4.297 4.170 -0.000 0.000 0.296 140 I C 1.063 177.154 176.117 -0.042 0.000 1.121 140 I CA 0.130 61.419 61.300 -0.018 0.000 1.267 140 I CB -0.626 37.374 38.000 -0.000 0.000 1.447 140 I HN 0.623 nan 8.210 nan 0.000 0.509 141 A N 5.098 127.879 122.820 -0.065 0.000 3.819 141 A HA 0.671 4.991 4.320 -0.000 0.000 0.178 141 A C 0.647 178.163 177.584 -0.112 0.000 1.817 141 A CA 0.311 52.282 52.037 -0.111 0.000 1.119 141 A CB 0.337 19.261 19.000 -0.127 0.000 1.166 141 A HN 0.602 nan 8.150 nan 0.000 0.392 142 S N -5.325 110.286 115.700 -0.149 0.000 2.707 142 S HA 0.415 4.885 4.470 -0.000 0.000 0.270 142 S C 0.319 174.737 174.600 -0.303 0.000 1.031 142 S CA 0.595 58.694 58.200 -0.168 0.000 0.866 142 S CB 0.191 63.376 63.200 -0.026 0.000 1.114 142 S HN 1.776 nan 8.310 nan 0.000 0.465 143 A N 0.960 123.453 122.820 -0.545 0.000 2.070 143 A HA 0.027 4.346 4.320 -0.000 0.000 0.220 143 A C 1.214 178.435 177.584 -0.606 0.000 1.159 143 A CA 1.818 53.376 52.037 -0.797 0.000 0.656 143 A CB -1.087 16.890 19.000 -1.705 0.000 0.800 143 A HN 0.877 nan 8.150 nan 0.000 0.453 144 H N -1.237 117.643 119.070 -0.316 0.000 2.556 144 H HA 0.168 4.724 4.556 -0.001 0.000 0.273 144 H C 1.811 177.076 175.328 -0.105 0.000 1.030 144 H CA 0.148 56.149 56.048 -0.078 0.000 1.156 144 H CB 0.205 30.049 29.762 0.138 0.000 1.326 144 H HN 0.503 nan 8.280 nan 0.000 0.609 145 G N -0.749 107.916 108.800 -0.224 0.000 3.020 145 G HA2 0.077 4.037 3.960 -0.000 0.000 0.217 145 G HA3 0.077 4.037 3.960 -0.000 0.000 0.217 145 G C 1.007 175.387 174.900 -0.867 0.000 1.144 145 G CA -0.076 44.736 45.100 -0.481 0.000 0.760 145 G HN 0.274 nan 8.290 nan 0.000 0.548 146 L N -0.216 120.714 121.223 -0.490 0.000 2.624 146 L HA 0.315 4.654 4.340 -0.000 0.000 0.222 146 L C 0.753 177.618 176.870 -0.009 0.000 1.046 146 L CA 0.102 54.767 54.840 -0.293 0.000 0.872 146 L CB 0.688 42.632 42.059 -0.193 0.000 1.190 146 L HN 0.123 nan 8.230 nan 0.000 0.487 147 V N -3.435 116.530 119.914 0.084 0.000 3.156 147 V HA 0.959 5.079 4.120 -0.000 0.000 0.311 147 V C -0.790 175.533 176.094 0.382 0.000 1.208 147 V CA -0.646 61.795 62.300 0.236 0.000 1.063 147 V CB 1.602 33.545 31.823 0.201 0.000 1.098 147 V HN -0.047 nan 8.190 nan 0.000 0.452 148 A N 0.139 123.166 122.820 0.345 0.000 2.430 148 A HA 0.965 5.285 4.320 -0.000 0.000 0.300 148 A C -0.341 177.458 177.584 0.359 0.000 1.124 148 A CA -0.590 51.648 52.037 0.335 0.000 0.766 148 A CB 1.831 20.926 19.000 0.157 0.000 1.328 148 A HN 1.165 nan 8.150 nan 0.000 0.424 149 S N -0.453 115.390 115.700 0.239 0.000 2.541 149 S HA 0.687 5.157 4.470 -0.000 0.000 0.280 149 S C 0.005 174.654 174.600 0.081 0.000 1.112 149 S CA -0.045 58.277 58.200 0.204 0.000 0.925 149 S CB 1.713 65.082 63.200 0.282 0.000 1.067 149 S HN 1.529 nan 8.310 nan 0.000 0.479 150 A N 2.184 125.054 122.820 0.084 0.000 2.483 150 A HA 0.488 4.808 4.320 -0.000 0.000 0.238 150 A C 0.701 178.319 177.584 0.057 0.000 1.070 150 A CA 0.088 52.163 52.037 0.064 0.000 0.770 150 A CB -0.530 18.506 19.000 0.060 0.000 1.008 150 A HN 1.040 nan 8.150 nan 0.000 0.497 151 N N -0.833 117.912 118.700 0.076 0.000 2.878 151 N HA -0.147 4.593 4.740 -0.000 0.000 0.247 151 N C -0.199 175.402 175.510 0.151 0.000 1.021 151 N CA 1.940 55.056 53.050 0.110 0.000 0.873 151 N CB -0.984 37.539 38.487 0.061 0.000 1.128 151 N HN 0.756 nan 8.380 nan 0.000 0.571 152 K N -0.539 119.922 120.400 0.101 0.000 3.084 152 K HA 0.233 4.553 4.320 -0.000 0.000 0.210 152 K C 1.033 177.680 176.600 0.079 0.000 1.137 152 K CA 0.497 56.844 56.287 0.099 0.000 1.010 152 K CB 0.561 33.007 32.500 -0.091 0.000 0.806 152 K HN 0.298 nan 8.250 nan 0.000 0.460 153 S N 0.481 116.213 115.700 0.054 0.000 2.359 153 S HA -0.278 4.191 4.470 -0.000 0.000 0.223 153 S C 2.224 176.800 174.600 -0.039 0.000 1.039 153 S CA 1.442 59.640 58.200 -0.002 0.000 1.042 153 S CB -0.277 62.910 63.200 -0.021 0.000 0.915 153 S HN 0.366 nan 8.310 nan 0.000 0.439 154 A N 0.463 123.120 122.820 -0.271 0.000 1.902 154 A HA -0.031 4.288 4.320 -0.000 0.000 0.217 154 A C 2.113 179.536 177.584 -0.267 0.000 1.181 154 A CA 1.595 53.331 52.037 -0.500 0.000 0.623 154 A CB -1.241 17.449 19.000 -0.516 0.000 0.818 154 A HN 0.693 nan 8.150 nan 0.000 0.443 155 Y N 0.307 120.517 120.300 -0.150 0.000 2.163 155 Y HA -0.160 4.390 4.550 -0.001 0.000 0.288 155 Y C 2.414 178.267 175.900 -0.077 0.000 1.136 155 Y CA 1.946 59.988 58.100 -0.096 0.000 1.147 155 Y CB -0.092 38.340 38.460 -0.047 0.000 0.987 155 Y HN 0.086 nan 8.280 nan 0.000 0.509 156 V N 0.203 120.147 119.914 0.050 0.000 2.295 156 V HA -0.330 3.789 4.120 -0.000 0.000 0.246 156 V C 2.618 178.738 176.094 0.044 0.000 1.049 156 V CA 1.753 64.099 62.300 0.077 0.000 1.024 156 V CB -1.562 30.298 31.823 0.062 0.000 0.648 156 V HN 0.549 nan 8.190 nan 0.000 0.447 157 A N 0.159 122.941 122.820 -0.064 0.000 1.883 157 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 157 A C 2.442 179.959 177.584 -0.113 0.000 1.186 157 A CA 2.346 54.334 52.037 -0.081 0.000 0.624 157 A CB -0.917 18.042 19.000 -0.069 0.000 0.822 157 A HN 0.580 nan 8.150 nan 0.000 0.444 158 A N -0.554 122.121 122.820 -0.241 0.000 1.902 158 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 158 A C 2.096 179.551 177.584 -0.214 0.000 1.181 158 A CA 1.845 53.725 52.037 -0.261 0.000 0.623 158 A CB -0.351 18.448 19.000 -0.335 0.000 0.818 158 A HN 0.358 nan 8.150 nan 0.000 0.443 159 K N -0.741 119.502 120.400 -0.263 0.000 2.097 159 K HA -0.123 4.196 4.320 -0.000 0.000 0.205 159 K C 1.819 178.338 176.600 -0.135 0.000 1.050 159 K CA 1.691 57.827 56.287 -0.251 0.000 0.938 159 K CB -0.641 31.649 32.500 -0.350 0.000 0.718 159 K HN 0.696 nan 8.250 nan 0.000 0.442 160 H N -0.119 118.875 119.070 -0.126 0.000 2.353 160 H HA -0.062 4.494 4.556 -0.000 0.000 0.300 160 H C 2.070 177.365 175.328 -0.056 0.000 1.090 160 H CA 1.878 57.884 56.048 -0.070 0.000 1.327 160 H CB -0.408 29.327 29.762 -0.045 0.000 1.383 160 H HN 0.368 nan 8.280 nan 0.000 0.508 161 G N -0.359 108.467 108.800 0.043 0.000 2.422 161 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.218 161 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.218 161 G C 1.809 176.725 174.900 0.026 0.000 1.146 161 G CA 1.095 46.205 45.100 0.015 0.000 0.769 161 G HN 0.301 nan 8.290 nan 0.000 0.547 162 V N 0.579 120.477 119.914 -0.026 0.000 2.343 162 V HA -0.178 3.942 4.120 -0.000 0.000 0.247 162 V C 3.027 179.146 176.094 0.042 0.000 1.051 162 V CA 1.516 63.819 62.300 0.004 0.000 1.036 162 V CB -0.374 31.407 31.823 -0.070 0.000 0.654 162 V HN 0.259 nan 8.190 nan 0.000 0.451 163 V N 0.935 120.832 119.914 -0.029 0.000 2.295 163 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 163 V C 2.644 178.734 176.094 -0.007 0.000 1.049 163 V CA 2.239 64.511 62.300 -0.045 0.000 1.024 163 V CB -1.467 30.285 31.823 -0.119 0.000 0.648 163 V HN 0.602 nan 8.190 nan 0.000 0.447 164 G N -0.963 107.848 108.800 0.018 0.000 2.421 164 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.216 164 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.216 164 G C 1.577 176.501 174.900 0.040 0.000 1.171 164 G CA 0.963 46.078 45.100 0.026 0.000 0.775 164 G HN 0.467 nan 8.290 nan 0.000 0.543 165 F N 2.170 122.092 119.950 -0.047 0.000 2.161 165 F HA -0.090 4.436 4.527 -0.001 0.000 0.300 165 F C 2.837 178.619 175.800 -0.031 0.000 1.089 165 F CA 1.998 59.976 58.000 -0.038 0.000 1.282 165 F CB -0.371 38.610 39.000 -0.033 0.000 1.010 165 F HN 0.109 nan 8.300 nan 0.000 0.485 166 T N 0.304 114.877 114.554 0.031 0.000 2.788 166 T HA -0.193 4.157 4.350 -0.000 0.000 0.268 166 T C 1.889 176.515 174.700 -0.124 0.000 1.044 166 T CA 1.714 63.786 62.100 -0.047 0.000 1.139 166 T CB -0.203 68.663 68.868 -0.003 0.000 0.867 166 T HN 0.264 nan 8.240 nan 0.000 0.454 167 K N 0.571 120.910 120.400 -0.102 0.000 2.057 167 K HA -0.016 4.304 4.320 -0.000 0.000 0.206 167 K C 2.323 178.839 176.600 -0.141 0.000 1.050 167 K CA 0.868 57.095 56.287 -0.100 0.000 0.935 167 K CB -0.361 32.098 32.500 -0.068 0.000 0.715 167 K HN 0.148 nan 8.250 nan 0.000 0.439 168 V N 1.326 121.121 119.914 -0.198 0.000 2.307 168 V HA -0.241 3.878 4.120 -0.000 0.000 0.245 168 V C 2.129 178.062 176.094 -0.269 0.000 1.045 168 V CA 2.106 64.270 62.300 -0.227 0.000 1.024 168 V CB -0.726 30.931 31.823 -0.276 0.000 0.651 168 V HN 0.383 nan 8.190 nan 0.000 0.449 169 T N 0.680 114.999 114.554 -0.392 0.000 2.665 169 T HA -0.255 4.095 4.350 -0.000 0.000 0.268 169 T C 2.065 176.653 174.700 -0.188 0.000 1.035 169 T CA 1.896 63.800 62.100 -0.326 0.000 1.151 169 T CB -0.505 68.163 68.868 -0.334 0.000 0.862 169 T HN 0.589 nan 8.240 nan 0.000 0.438 170 A N 1.128 123.853 122.820 -0.158 0.000 1.902 170 A HA 0.007 4.327 4.320 -0.000 0.000 0.217 170 A C 2.336 179.859 177.584 -0.102 0.000 1.181 170 A CA 1.246 53.214 52.037 -0.116 0.000 0.623 170 A CB -0.827 18.115 19.000 -0.097 0.000 0.818 170 A HN 0.492 nan 8.150 nan 0.000 0.443 171 L N -0.846 120.316 121.223 -0.103 0.000 2.093 171 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 171 L C 2.447 179.269 176.870 -0.080 0.000 1.085 171 L CA 1.471 56.261 54.840 -0.083 0.000 0.755 171 L CB -0.593 41.419 42.059 -0.079 0.000 0.904 171 L HN 0.465 nan 8.230 nan 0.000 0.435 172 E N -0.559 119.583 120.200 -0.096 0.000 2.347 172 E HA -0.137 4.212 4.350 -0.000 0.000 0.196 172 E C 1.690 178.246 176.600 -0.074 0.000 1.008 172 E CA 1.525 57.875 56.400 -0.082 0.000 0.852 172 E CB 0.107 29.750 29.700 -0.095 0.000 0.783 172 E HN 0.562 nan 8.360 nan 0.000 0.505 173 T N -2.497 112.008 114.554 -0.082 0.000 3.044 173 T HA 0.393 4.743 4.350 -0.000 0.000 0.260 173 T C 0.727 175.384 174.700 -0.072 0.000 1.019 173 T CA -0.072 61.982 62.100 -0.077 0.000 0.921 173 T CB 0.429 69.243 68.868 -0.090 0.000 1.053 173 T HN 0.068 nan 8.240 nan 0.000 0.533 174 A N 0.918 123.697 122.820 -0.068 0.000 2.580 174 A HA 0.466 4.786 4.320 -0.000 0.000 0.244 174 A C 1.805 179.359 177.584 -0.050 0.000 1.045 174 A CA 0.614 52.615 52.037 -0.060 0.000 0.761 174 A CB -1.228 17.739 19.000 -0.053 0.000 0.962 174 A HN 1.600 nan 8.150 nan 0.000 0.512 175 G N 1.535 110.306 108.800 -0.049 0.000 2.225 175 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.254 175 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.254 175 G C 0.603 175.482 174.900 -0.035 0.000 0.988 175 G CA 0.659 45.736 45.100 -0.037 0.000 0.625 175 G HN 0.871 nan 8.290 nan 0.000 0.527 176 Q N 0.169 119.942 119.800 -0.045 0.000 2.253 176 Q HA 0.413 4.753 4.340 -0.000 0.000 0.210 176 Q C 1.774 177.747 176.000 -0.046 0.000 0.907 176 Q CA 0.463 56.242 55.803 -0.039 0.000 0.948 176 Q CB 0.197 28.910 28.738 -0.042 0.000 1.033 176 Q HN 1.503 nan 8.270 nan 0.000 0.471 177 G N 1.241 110.008 108.800 -0.055 0.000 2.148 177 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.254 177 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.254 177 G C 0.072 174.849 174.900 -0.204 0.000 0.981 177 G CA 0.077 45.135 45.100 -0.070 0.000 0.670 177 G HN 0.383 nan 8.290 nan 0.000 0.528 178 I N 1.044 121.501 120.570 -0.188 0.000 2.509 178 I HA 0.636 4.806 4.170 -0.000 0.000 0.293 178 I C 0.447 176.447 176.117 -0.196 0.000 1.020 178 I CA -0.360 60.793 61.300 -0.245 0.000 1.088 178 I CB 2.374 40.271 38.000 -0.172 0.000 1.267 178 I HN 0.248 nan 8.210 nan 0.000 0.430 179 T N 2.042 116.465 114.554 -0.218 0.000 2.916 179 T HA 0.896 5.246 4.350 -0.000 0.000 0.292 179 T C -0.860 173.759 174.700 -0.135 0.000 1.055 179 T CA -0.889 61.116 62.100 -0.158 0.000 1.009 179 T CB 2.201 70.977 68.868 -0.154 0.000 1.118 179 T HN 0.763 nan 8.240 nan 0.000 0.497 180 A N 2.489 125.247 122.820 -0.104 0.000 2.414 180 A HA 0.755 5.075 4.320 -0.000 0.000 0.286 180 A C -0.875 176.671 177.584 -0.063 0.000 1.073 180 A CA -0.877 51.112 52.037 -0.080 0.000 0.727 180 A CB 0.897 19.846 19.000 -0.086 0.000 1.215 180 A HN 0.806 nan 8.150 nan 0.000 0.430 181 N N 0.269 118.942 118.700 -0.046 0.000 2.455 181 N HA 0.752 5.492 4.740 -0.000 0.000 0.278 181 N C -0.930 174.567 175.510 -0.021 0.000 1.291 181 N CA -0.407 52.623 53.050 -0.033 0.000 0.780 181 N CB 2.481 40.952 38.487 -0.027 0.000 1.520 181 N HN 0.836 nan 8.380 nan 0.000 0.486 182 A N 1.224 124.030 122.820 -0.023 0.000 2.319 182 A HA 0.598 4.917 4.320 -0.000 0.000 0.310 182 A C -0.241 177.325 177.584 -0.030 0.000 1.152 182 A CA -0.583 51.438 52.037 -0.027 0.000 0.783 182 A CB 0.251 19.226 19.000 -0.042 0.000 1.184 182 A HN 0.604 nan 8.150 nan 0.000 0.474 183 I N 1.573 122.129 120.570 -0.022 0.000 2.395 183 I HA 0.175 4.345 4.170 -0.000 0.000 0.289 183 I C -0.397 175.690 176.117 -0.049 0.000 1.023 183 I CA -0.133 61.156 61.300 -0.019 0.000 1.350 183 I CB 1.159 39.161 38.000 0.003 0.000 1.409 183 I HN 0.561 nan 8.210 nan 0.000 0.507 184 C N 7.933 127.190 119.300 -0.071 0.000 2.357 184 C HA 0.365 4.825 4.460 -0.000 0.000 0.300 184 C C -2.200 172.709 174.990 -0.136 0.000 1.074 184 C CA -1.567 57.375 59.018 -0.126 0.000 1.566 184 C CB -0.298 27.340 27.740 -0.169 0.000 1.791 184 C HN 0.463 nan 8.230 nan 0.000 0.415 185 P HA 0.327 nan 4.420 nan 0.000 0.274 185 P C 0.452 177.660 177.300 -0.154 0.000 1.231 185 P CA 0.545 63.606 63.100 -0.065 0.000 0.790 185 P CB 0.854 32.556 31.700 0.003 0.000 0.951 186 G N 0.062 108.845 108.800 -0.027 0.000 2.945 186 G HA2 0.248 4.208 3.960 -0.000 0.000 0.156 186 G HA3 0.248 4.208 3.960 -0.000 0.000 0.156 186 G C -1.185 173.873 174.900 0.264 0.000 1.375 186 G CA -0.708 44.430 45.100 0.064 0.000 1.039 186 G HN 0.380 nan 8.290 nan 0.000 0.586 187 W N -0.139 121.372 121.300 0.352 0.000 2.251 187 W HA 0.446 5.105 4.660 -0.001 0.000 0.327 187 W C -0.138 176.602 176.519 0.369 0.000 1.361 187 W CA 0.003 57.531 57.345 0.305 0.000 1.234 187 W CB 0.808 30.335 29.460 0.111 0.000 1.212 187 W HN 0.046 nan 8.180 nan 0.000 0.557 188 V N 4.545 124.854 119.914 0.657 0.000 2.604 188 V HA 0.329 4.449 4.120 -0.000 0.000 0.305 188 V C 0.175 176.504 176.094 0.391 0.000 1.043 188 V CA -1.548 61.039 62.300 0.479 0.000 0.888 188 V CB 1.861 33.833 31.823 0.248 0.000 0.995 188 V HN 0.417 nan 8.190 nan 0.000 0.429 189 R N 2.819 123.321 120.500 0.003 0.000 3.710 189 R HA 0.192 4.532 4.340 -0.000 0.000 0.201 189 R C 0.612 176.823 176.300 -0.148 0.000 1.641 189 R CA -0.088 55.751 56.100 -0.436 0.000 1.390 189 R CB -0.339 29.394 30.300 -0.945 0.000 1.341 189 R HN 0.971 nan 8.270 nan 0.000 0.728 190 T N -1.057 113.498 114.554 0.002 0.000 2.766 190 T HA 0.188 4.538 4.350 -0.000 0.000 0.295 190 T C -1.301 173.399 174.700 0.001 0.000 1.024 190 T CA -1.425 60.688 62.100 0.021 0.000 1.018 190 T CB 1.085 69.993 68.868 0.067 0.000 1.002 190 T HN 0.185 nan 8.240 nan 0.000 0.532 191 P HA -0.101 nan 4.420 nan 0.000 0.217 191 P C 1.854 179.167 177.300 0.021 0.000 1.150 191 P CA 1.197 64.300 63.100 0.005 0.000 0.832 191 P CB -0.234 31.473 31.700 0.011 0.000 0.787 192 L N -2.853 118.395 121.223 0.041 0.000 2.217 192 L HA -0.001 4.339 4.340 -0.000 0.000 0.211 192 L C 2.339 179.259 176.870 0.083 0.000 1.107 192 L CA 1.034 55.907 54.840 0.056 0.000 0.783 192 L CB -1.663 40.431 42.059 0.058 0.000 0.919 192 L HN -0.252 nan 8.230 nan 0.000 0.442 193 V N 0.454 120.432 119.914 0.106 0.000 2.591 193 V HA -0.166 3.953 4.120 -0.000 0.000 0.249 193 V C 2.684 178.831 176.094 0.089 0.000 1.053 193 V CA 1.756 64.162 62.300 0.178 0.000 1.068 193 V CB -0.253 31.735 31.823 0.275 0.000 0.689 193 V HN 0.459 nan 8.190 nan 0.000 0.462 194 E N 1.039 121.248 120.200 0.015 0.000 2.058 194 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 194 E C 2.162 178.768 176.600 0.011 0.000 0.997 194 E CA 1.654 58.042 56.400 -0.020 0.000 0.801 194 E CB -0.219 29.458 29.700 -0.038 0.000 0.746 194 E HN 0.533 nan 8.360 nan 0.000 0.450 195 K N -0.058 120.357 120.400 0.025 0.000 2.103 195 K HA -0.227 4.093 4.320 -0.000 0.000 0.207 195 K C 2.365 178.988 176.600 0.039 0.000 1.048 195 K CA 1.519 57.823 56.287 0.028 0.000 0.930 195 K CB -0.187 32.332 32.500 0.031 0.000 0.716 195 K HN 0.248 nan 8.250 nan 0.000 0.444 196 Q N 1.016 120.854 119.800 0.064 0.000 2.084 196 Q HA -0.144 4.195 4.340 -0.000 0.000 0.202 196 Q C 2.046 178.078 176.000 0.053 0.000 0.978 196 Q CA 1.278 57.129 55.803 0.080 0.000 0.844 196 Q CB 0.005 28.831 28.738 0.147 0.000 0.898 196 Q HN 0.322 nan 8.270 nan 0.000 0.426 197 I N -0.047 120.549 120.570 0.044 0.000 2.226 197 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 197 I C 2.348 178.472 176.117 0.011 0.000 1.100 197 I CA 0.947 62.260 61.300 0.022 0.000 1.374 197 I CB -0.212 37.802 38.000 0.022 0.000 1.057 197 I HN 0.144 nan 8.210 nan 0.000 0.413 198 S N 0.767 116.473 115.700 0.011 0.000 2.356 198 S HA -0.166 4.303 4.470 -0.000 0.000 0.223 198 S C 2.292 176.897 174.600 0.008 0.000 1.032 198 S CA 1.356 59.560 58.200 0.007 0.000 1.005 198 S CB -0.397 62.806 63.200 0.006 0.000 0.867 198 S HN 0.536 nan 8.310 nan 0.000 0.449 199 A N 1.434 124.262 122.820 0.015 0.000 1.883 199 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 199 A C 2.149 179.740 177.584 0.011 0.000 1.186 199 A CA 1.675 53.721 52.037 0.015 0.000 0.624 199 A CB -0.839 18.174 19.000 0.022 0.000 0.822 199 A HN 0.424 nan 8.150 nan 0.000 0.444 200 L N -0.330 120.899 121.223 0.010 0.000 2.046 200 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 200 L C 2.674 179.541 176.870 -0.004 0.000 1.077 200 L CA 2.193 57.035 54.840 0.002 0.000 0.747 200 L CB -0.806 41.250 42.059 -0.005 0.000 0.896 200 L HN 0.350 nan 8.230 nan 0.000 0.432 201 A N -0.764 122.054 122.820 -0.004 0.000 1.940 201 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 201 A C 2.138 179.720 177.584 -0.004 0.000 1.176 201 A CA 1.946 53.980 52.037 -0.006 0.000 0.631 201 A CB -0.582 18.416 19.000 -0.004 0.000 0.814 201 A HN 0.636 nan 8.150 nan 0.000 0.446 202 E N -0.533 119.667 120.200 -0.001 0.000 2.046 202 E HA -0.158 4.192 4.350 -0.000 0.000 0.190 202 E C 2.099 178.698 176.600 -0.001 0.000 0.982 202 E CA 1.232 57.632 56.400 -0.000 0.000 0.800 202 E CB -0.161 29.540 29.700 0.002 0.000 0.756 202 E HN 0.653 nan 8.360 nan 0.000 0.449 203 K N 0.868 121.268 120.400 0.000 0.000 2.147 203 K HA -0.156 4.164 4.320 -0.000 0.000 0.205 203 K C 0.992 177.591 176.600 -0.003 0.000 1.049 203 K CA 1.540 57.827 56.287 0.000 0.000 0.936 203 K CB 0.070 32.571 32.500 0.002 0.000 0.722 203 K HN 0.003 nan 8.250 nan 0.000 0.446 204 N N -0.568 118.129 118.700 -0.005 0.000 2.299 204 N HA 0.102 4.842 4.740 -0.000 0.000 0.187 204 N C 0.124 175.630 175.510 -0.008 0.000 1.099 204 N CA 0.758 53.803 53.050 -0.008 0.000 0.867 204 N CB 1.107 39.587 38.487 -0.013 0.000 0.974 204 N HN 0.339 nan 8.380 nan 0.000 0.477 205 G N 0.694 109.490 108.800 -0.006 0.000 2.338 205 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.296 205 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.296 205 G C -0.018 174.878 174.900 -0.007 0.000 1.040 205 G CA 0.819 45.916 45.100 -0.006 0.000 1.004 205 G HN 0.408 nan 8.290 nan 0.000 0.509 206 V N -3.317 116.592 119.914 -0.008 0.000 3.141 206 V HA 0.866 4.986 4.120 -0.000 0.000 0.312 206 V C 0.423 176.512 176.094 -0.008 0.000 1.157 206 V CA -0.924 61.370 62.300 -0.010 0.000 1.041 206 V CB 2.005 33.820 31.823 -0.014 0.000 1.071 206 V HN 0.414 nan 8.190 nan 0.000 0.441 207 D N 0.637 121.032 120.400 -0.008 0.000 2.361 207 D HA 0.018 4.658 4.640 -0.000 0.000 0.239 207 D C 0.732 177.029 176.300 -0.006 0.000 1.200 207 D CA -0.144 53.853 54.000 -0.006 0.000 0.915 207 D CB 1.548 42.345 40.800 -0.005 0.000 1.170 207 D HN 0.676 nan 8.370 nan 0.000 0.444 208 Q N -0.005 119.793 119.800 -0.003 0.000 2.112 208 Q HA -0.228 4.112 4.340 -0.000 0.000 0.206 208 Q C 1.620 177.622 176.000 0.004 0.000 0.987 208 Q CA 1.814 57.616 55.803 -0.001 0.000 0.858 208 Q CB -0.013 28.723 28.738 -0.003 0.000 0.905 208 Q HN 0.451 nan 8.270 nan 0.000 0.420 209 E N -0.933 119.270 120.200 0.005 0.000 2.152 209 E HA -0.091 4.258 4.350 -0.000 0.000 0.192 209 E C 1.986 178.586 176.600 0.000 0.000 0.983 209 E CA 1.380 57.788 56.400 0.013 0.000 0.818 209 E CB -0.351 29.356 29.700 0.012 0.000 0.758 209 E HN 0.377 nan 8.360 nan 0.000 0.467 210 T N 1.072 115.620 114.554 -0.010 0.000 2.777 210 T HA -0.053 4.297 4.350 -0.000 0.000 0.266 210 T C 1.907 176.587 174.700 -0.033 0.000 1.040 210 T CA 1.308 63.394 62.100 -0.022 0.000 1.141 210 T CB -0.109 68.747 68.868 -0.020 0.000 0.868 210 T HN 0.267 nan 8.240 nan 0.000 0.444 211 A N 1.413 124.218 122.820 -0.025 0.000 1.933 211 A HA 0.174 4.494 4.320 -0.000 0.000 0.218 211 A C 2.620 180.173 177.584 -0.051 0.000 1.175 211 A CA 1.776 53.793 52.037 -0.034 0.000 0.628 211 A CB -1.057 17.931 19.000 -0.019 0.000 0.814 211 A HN 0.492 nan 8.150 nan 0.000 0.444 212 A N -0.039 122.772 122.820 -0.015 0.000 1.865 212 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 212 A C 2.255 179.763 177.584 -0.127 0.000 1.191 212 A CA 1.732 53.781 52.037 0.021 0.000 0.623 212 A CB -0.504 18.595 19.000 0.165 0.000 0.826 212 A HN 0.545 nan 8.150 nan 0.000 0.444 213 R N -0.475 119.961 120.500 -0.106 0.000 2.081 213 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 213 R C 2.205 178.392 176.300 -0.188 0.000 1.131 213 R CA 1.623 57.629 56.100 -0.158 0.000 0.960 213 R CB -0.328 29.915 30.300 -0.096 0.000 0.856 213 R HN 0.699 nan 8.270 nan 0.000 0.436 214 E N 0.427 120.542 120.200 -0.141 0.000 2.077 214 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 214 E C 1.897 178.385 176.600 -0.188 0.000 0.989 214 E CA 1.019 57.339 56.400 -0.133 0.000 0.800 214 E CB -0.110 29.538 29.700 -0.087 0.000 0.746 214 E HN 0.103 nan 8.360 nan 0.000 0.452 215 L N 0.762 121.839 121.223 -0.244 0.000 2.083 215 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 215 L C 1.950 178.460 176.870 -0.602 0.000 1.083 215 L CA 1.501 56.125 54.840 -0.360 0.000 0.752 215 L CB -0.135 41.684 42.059 -0.400 0.000 0.899 215 L HN 0.101 nan 8.230 nan 0.000 0.433 216 L N -1.057 119.756 121.223 -0.682 0.000 2.313 216 L HA -0.079 4.261 4.340 -0.000 0.000 0.214 216 L C 2.611 179.235 176.870 -0.410 0.000 1.119 216 L CA 0.880 55.254 54.840 -0.777 0.000 0.809 216 L CB -0.688 40.901 42.059 -0.783 0.000 0.933 216 L HN 0.432 nan 8.230 nan 0.000 0.449 217 S N -0.128 115.399 115.700 -0.288 0.000 2.380 217 S HA -0.335 4.135 4.470 -0.000 0.000 0.229 217 S C 1.841 176.342 174.600 -0.165 0.000 1.043 217 S CA 1.843 59.929 58.200 -0.189 0.000 1.038 217 S CB -0.456 62.660 63.200 -0.140 0.000 0.872 217 S HN 0.558 nan 8.310 nan 0.000 0.456 218 E N 0.812 120.919 120.200 -0.155 0.000 2.106 218 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 218 E C 1.544 178.007 176.600 -0.228 0.000 0.984 218 E CA 1.036 57.354 56.400 -0.137 0.000 0.806 218 E CB 0.077 29.728 29.700 -0.081 0.000 0.750 218 E HN 0.433 nan 8.360 nan 0.000 0.458 219 K N -0.418 119.782 120.400 -0.333 0.000 2.399 219 K HA 0.104 4.424 4.320 -0.000 0.000 0.196 219 K C 0.303 176.559 176.600 -0.573 0.000 1.117 219 K CA 0.132 55.971 56.287 -0.748 0.000 0.965 219 K CB 0.736 32.361 32.500 -1.457 0.000 0.983 219 K HN 0.006 nan 8.250 nan 0.000 0.531 220 Q N 1.377 121.025 119.800 -0.253 0.000 2.508 220 Q HA 0.192 4.532 4.340 -0.000 0.000 0.247 220 Q C -2.205 173.744 176.000 -0.086 0.000 1.047 220 Q CA -2.016 53.746 55.803 -0.068 0.000 0.783 220 Q CB 1.676 30.414 28.738 -0.001 0.000 1.172 220 Q HN -0.167 nan 8.270 nan 0.000 0.515 221 P HA -0.294 nan 4.420 nan 0.000 0.218 221 P C 1.097 178.371 177.300 -0.042 0.000 1.154 221 P CA 1.880 64.956 63.100 -0.040 0.000 0.872 221 P CB 0.220 31.917 31.700 -0.005 0.000 0.790 222 S N -0.755 114.929 115.700 -0.026 0.000 2.419 222 S HA -0.133 4.337 4.470 -0.000 0.000 0.233 222 S C 1.257 175.820 174.600 -0.061 0.000 1.016 222 S CA 0.940 59.124 58.200 -0.028 0.000 0.974 222 S CB -1.318 61.880 63.200 -0.003 0.000 0.786 222 S HN 0.135 nan 8.310 nan 0.000 0.492 223 L N -0.474 120.681 121.223 -0.113 0.000 4.089 223 L HA -0.206 4.133 4.340 -0.000 0.000 0.408 223 L C -0.449 176.321 176.870 -0.167 0.000 1.184 223 L CA 0.493 55.231 54.840 -0.171 0.000 0.947 223 L CB -2.313 39.673 42.059 -0.121 0.000 2.066 223 L HN 0.551 nan 8.230 nan 0.000 0.851 224 Q N -0.814 118.901 119.800 -0.142 0.000 2.347 224 Q HA 0.616 4.956 4.340 -0.000 0.000 0.271 224 Q C -0.649 175.319 176.000 -0.054 0.000 1.064 224 Q CA -0.782 54.987 55.803 -0.055 0.000 0.800 224 Q CB 2.084 30.833 28.738 0.018 0.000 1.304 224 Q HN 0.024 nan 8.270 nan 0.000 0.438 225 F N 0.554 120.527 119.950 0.037 0.000 2.410 225 F HA 0.205 4.733 4.527 0.000 0.000 0.334 225 F C 0.441 176.299 175.800 0.097 0.000 1.134 225 F CA -0.468 57.585 58.000 0.089 0.000 1.227 225 F CB 0.713 39.761 39.000 0.080 0.000 1.194 225 F HN 0.188 nan 8.300 nan 0.000 0.571 226 V N 1.470 121.590 119.914 0.343 0.000 2.686 226 V HA 0.327 4.447 4.120 -0.000 0.000 0.295 226 V C 0.228 176.447 176.094 0.209 0.000 1.057 226 V CA -0.542 61.891 62.300 0.221 0.000 1.012 226 V CB 1.466 33.404 31.823 0.193 0.000 1.006 226 V HN 0.893 nan 8.190 nan 0.000 0.477 227 T N 1.868 116.505 114.554 0.138 0.000 2.940 227 T HA 0.460 4.810 4.350 -0.000 0.000 0.288 227 T C -2.178 172.572 174.700 0.082 0.000 1.033 227 T CA -2.160 60.002 62.100 0.104 0.000 1.033 227 T CB 2.041 70.957 68.868 0.079 0.000 1.079 227 T HN 0.363 nan 8.240 nan 0.000 0.496 228 P HA 0.014 nan 4.420 nan 0.000 0.220 228 P C 1.023 178.353 177.300 0.051 0.000 1.148 228 P CA 0.767 63.902 63.100 0.057 0.000 0.803 228 P CB 0.121 31.850 31.700 0.049 0.000 0.782 229 E N -0.591 119.639 120.200 0.049 0.000 2.106 229 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 229 E C 2.092 178.719 176.600 0.045 0.000 0.984 229 E CA 1.137 57.564 56.400 0.044 0.000 0.806 229 E CB -0.684 29.041 29.700 0.042 0.000 0.750 229 E HN 0.362 nan 8.360 nan 0.000 0.458 230 Q N -0.035 119.795 119.800 0.051 0.000 2.046 230 Q HA -0.044 4.296 4.340 -0.000 0.000 0.200 230 Q C 2.206 178.236 176.000 0.049 0.000 0.975 230 Q CA 1.000 56.832 55.803 0.048 0.000 0.836 230 Q CB -0.122 28.649 28.738 0.055 0.000 0.896 230 Q HN 0.267 nan 8.270 nan 0.000 0.428 231 L N -0.180 121.075 121.223 0.054 0.000 2.131 231 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 231 L C 2.334 179.234 176.870 0.050 0.000 1.092 231 L CA 1.036 55.907 54.840 0.051 0.000 0.759 231 L CB -0.714 41.377 42.059 0.052 0.000 0.903 231 L HN 0.356 nan 8.230 nan 0.000 0.435 232 G N -0.255 108.572 108.800 0.046 0.000 2.402 232 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.216 232 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.216 232 G C 1.605 176.534 174.900 0.047 0.000 1.162 232 G CA 0.668 45.791 45.100 0.039 0.000 0.777 232 G HN 0.467 nan 8.290 nan 0.000 0.539 233 G N 0.156 108.986 108.800 0.050 0.000 2.422 233 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.218 233 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.218 233 G C 1.818 176.776 174.900 0.095 0.000 1.146 233 G CA 1.716 46.853 45.100 0.061 0.000 0.769 233 G HN 0.384 nan 8.290 nan 0.000 0.547 234 T N 1.514 116.121 114.554 0.088 0.000 2.777 234 T HA 0.062 4.412 4.350 -0.000 0.000 0.266 234 T C 2.834 177.627 174.700 0.154 0.000 1.040 234 T CA 1.384 63.559 62.100 0.125 0.000 1.141 234 T CB -0.320 68.597 68.868 0.082 0.000 0.868 234 T HN 0.361 nan 8.240 nan 0.000 0.444 235 A N 1.022 123.899 122.820 0.094 0.000 1.902 235 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 235 A C 2.566 180.191 177.584 0.068 0.000 1.181 235 A CA 1.272 53.349 52.037 0.067 0.000 0.623 235 A CB -1.032 17.994 19.000 0.043 0.000 0.818 235 A HN 0.348 nan 8.150 nan 0.000 0.443 236 V N -1.040 118.922 119.914 0.081 0.000 2.392 236 V HA -0.252 3.867 4.120 -0.000 0.000 0.249 236 V C 2.272 178.426 176.094 0.101 0.000 1.059 236 V CA 2.167 64.512 62.300 0.074 0.000 1.051 236 V CB -0.950 30.915 31.823 0.070 0.000 0.658 236 V HN 0.660 nan 8.190 nan 0.000 0.455 237 F N 0.546 120.505 119.950 0.015 0.000 2.102 237 F HA -0.147 4.380 4.527 -0.001 0.000 0.298 237 F C 2.023 177.835 175.800 0.019 0.000 1.105 237 F CA 1.644 59.653 58.000 0.016 0.000 1.239 237 F CB -0.373 38.634 39.000 0.011 0.000 0.991 237 F HN 0.030 nan 8.300 nan 0.000 0.474 238 L N -0.011 121.114 121.223 -0.163 0.000 2.191 238 L HA -0.150 4.190 4.340 -0.000 0.000 0.212 238 L C 2.494 179.248 176.870 -0.193 0.000 1.103 238 L CA 1.043 55.735 54.840 -0.247 0.000 0.769 238 L CB -1.017 41.010 42.059 -0.053 0.000 0.908 238 L HN 0.297 nan 8.230 nan 0.000 0.438 239 A N -0.622 122.141 122.820 -0.094 0.000 2.218 239 A HA 0.050 4.370 4.320 -0.000 0.000 0.209 239 A C 1.355 178.952 177.584 0.022 0.000 1.168 239 A CA 0.389 52.421 52.037 -0.007 0.000 0.804 239 A CB -0.233 18.795 19.000 0.046 0.000 0.834 239 A HN 0.421 nan 8.150 nan 0.000 0.482 240 S N -0.305 115.343 115.700 -0.086 0.000 2.614 240 S HA 0.189 4.659 4.470 -0.000 0.000 0.265 240 S C 0.191 174.750 174.600 -0.069 0.000 1.303 240 S CA -0.157 58.004 58.200 -0.064 0.000 1.000 240 S CB 0.722 63.868 63.200 -0.090 0.000 0.935 240 S HN 0.273 nan 8.310 nan 0.000 0.551 241 D N 1.120 121.513 120.400 -0.013 0.000 2.312 241 D HA 0.031 4.671 4.640 -0.000 0.000 0.211 241 D C 2.008 178.282 176.300 -0.043 0.000 0.964 241 D CA 1.227 55.230 54.000 0.004 0.000 0.877 241 D CB -0.594 40.221 40.800 0.025 0.000 0.924 241 D HN 0.710 nan 8.370 nan 0.000 0.515 242 A N 0.844 123.620 122.820 -0.072 0.000 2.019 242 A HA 0.044 4.364 4.320 -0.000 0.000 0.219 242 A C 1.998 179.496 177.584 -0.144 0.000 1.164 242 A CA 1.449 53.455 52.037 -0.052 0.000 0.644 242 A CB -0.131 18.893 19.000 0.041 0.000 0.805 242 A HN 0.192 nan 8.150 nan 0.000 0.449 243 A N -0.875 121.756 122.820 -0.316 0.000 2.507 243 A HA 0.625 4.945 4.320 -0.000 0.000 0.270 243 A C 1.755 179.230 177.584 -0.182 0.000 1.318 243 A CA 0.785 52.614 52.037 -0.347 0.000 0.924 243 A CB -0.657 17.950 19.000 -0.655 0.000 1.061 243 A HN 0.776 nan 8.150 nan 0.000 0.516 244 A N -0.590 122.165 122.820 -0.110 0.000 1.978 244 A HA -0.135 4.185 4.320 -0.000 0.000 0.220 244 A C 1.753 179.295 177.584 -0.070 0.000 1.170 244 A CA 1.336 53.329 52.037 -0.073 0.000 0.636 244 A CB -0.117 18.866 19.000 -0.029 0.000 0.810 244 A HN 0.405 nan 8.150 nan 0.000 0.448 245 Q N -0.768 118.999 119.800 -0.055 0.000 2.198 245 Q HA 0.359 4.699 4.340 -0.000 0.000 0.209 245 Q C -0.449 175.528 176.000 -0.039 0.000 0.848 245 Q CA 0.115 55.893 55.803 -0.041 0.000 0.974 245 Q CB 0.316 29.041 28.738 -0.021 0.000 1.115 245 Q HN 0.661 nan 8.270 nan 0.000 0.494 246 I N 1.033 121.569 120.570 -0.055 0.000 2.291 246 I HA 0.227 4.396 4.170 -0.000 0.000 0.290 246 I C -0.032 176.049 176.117 -0.059 0.000 1.050 246 I CA -0.020 61.257 61.300 -0.040 0.000 1.245 246 I CB 1.177 39.154 38.000 -0.037 0.000 1.405 246 I HN -0.204 nan 8.210 nan 0.000 0.478 247 T N 3.439 117.963 114.554 -0.049 0.000 2.932 247 T HA 0.516 4.866 4.350 -0.000 0.000 0.318 247 T C 0.300 174.968 174.700 -0.053 0.000 1.265 247 T CA 0.273 62.336 62.100 -0.062 0.000 1.036 247 T CB 1.489 70.311 68.868 -0.076 0.000 1.209 247 T HN 0.883 nan 8.240 nan 0.000 0.484 248 G N 2.072 110.835 108.800 -0.060 0.000 2.176 248 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.252 248 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.252 248 G C 0.216 175.089 174.900 -0.045 0.000 1.024 248 G CA 0.816 45.880 45.100 -0.059 0.000 0.755 248 G HN 1.010 nan 8.290 nan 0.000 0.507 249 T N -0.895 113.637 114.554 -0.037 0.000 2.831 249 T HA 0.819 5.169 4.350 -0.000 0.000 0.287 249 T C 0.247 174.930 174.700 -0.028 0.000 1.070 249 T CA 0.657 62.740 62.100 -0.028 0.000 1.010 249 T CB 1.600 70.459 68.868 -0.014 0.000 1.264 249 T HN 0.953 nan 8.240 nan 0.000 0.532 250 T N -0.382 114.155 114.554 -0.028 0.000 2.856 250 T HA 0.724 5.074 4.350 -0.000 0.000 0.283 250 T C -0.992 173.697 174.700 -0.018 0.000 1.008 250 T CA -0.676 61.403 62.100 -0.036 0.000 0.997 250 T CB 1.395 70.226 68.868 -0.063 0.000 0.992 250 T HN 0.328 nan 8.240 nan 0.000 0.454 251 V N 2.673 122.579 119.914 -0.014 0.000 2.325 251 V HA 0.371 4.491 4.120 -0.000 0.000 0.280 251 V C 0.182 176.265 176.094 -0.019 0.000 1.016 251 V CA -0.753 61.549 62.300 0.004 0.000 0.818 251 V CB 1.153 33.001 31.823 0.042 0.000 1.019 251 V HN 1.084 nan 8.190 nan 0.000 0.434 252 S N 3.727 119.409 115.700 -0.031 0.000 2.505 252 S HA 0.372 4.842 4.470 -0.000 0.000 0.276 252 S C 0.139 174.727 174.600 -0.021 0.000 1.274 252 S CA -0.278 57.893 58.200 -0.048 0.000 1.053 252 S CB 1.103 64.269 63.200 -0.056 0.000 0.919 252 S HN 0.486 nan 8.310 nan 0.000 0.490 253 V N 4.329 124.231 119.914 -0.019 0.000 2.260 253 V HA 0.273 4.392 4.120 -0.000 0.000 0.263 253 V C -0.342 175.772 176.094 0.034 0.000 1.036 253 V CA -0.627 61.682 62.300 0.015 0.000 0.874 253 V CB 0.478 32.316 31.823 0.025 0.000 1.116 253 V HN 0.958 nan 8.190 nan 0.000 0.454 254 D N 1.006 121.440 120.400 0.056 0.000 2.620 254 D HA 0.213 4.853 4.640 -0.000 0.000 0.260 254 D C 1.337 177.759 176.300 0.203 0.000 1.367 254 D CA 0.196 54.276 54.000 0.134 0.000 0.805 254 D CB 0.449 41.292 40.800 0.071 0.000 1.096 254 D HN 0.528 nan 8.370 nan 0.000 0.488 255 G N 0.232 109.110 108.800 0.129 0.000 2.296 255 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.282 255 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.282 255 G C 1.241 176.203 174.900 0.104 0.000 1.014 255 G CA 0.703 45.865 45.100 0.103 0.000 0.812 255 G HN 1.510 nan 8.290 nan 0.000 0.508 256 G N -2.342 106.531 108.800 0.121 0.000 2.176 256 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.232 256 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.232 256 G C 1.243 176.255 174.900 0.186 0.000 0.986 256 G CA 0.892 46.061 45.100 0.114 0.000 0.643 256 G HN 1.141 nan 8.290 nan 0.000 0.522 257 W N 2.397 123.701 121.300 0.007 0.000 2.302 257 W HA -0.221 4.439 4.660 -0.000 0.000 0.320 257 W C 2.294 178.813 176.519 0.001 0.000 1.241 257 W CA 3.492 60.842 57.345 0.008 0.000 1.264 257 W CB -1.116 28.341 29.460 -0.005 0.000 1.154 257 W HN 0.652 nan 8.180 nan 0.000 0.483 258 T N -1.574 113.162 114.554 0.304 0.000 3.148 258 T HA 0.337 4.687 4.350 -0.000 0.000 0.253 258 T C 1.725 176.494 174.700 0.114 0.000 1.134 258 T CA 0.761 62.959 62.100 0.164 0.000 1.051 258 T CB -0.282 68.593 68.868 0.013 0.000 0.959 258 T HN 0.105 nan 8.240 nan 0.000 0.525 259 A N 2.092 124.979 122.820 0.111 0.000 2.016 259 A HA 0.231 4.550 4.320 -0.000 0.000 0.217 259 A C 1.517 179.141 177.584 0.067 0.000 1.162 259 A CA 0.036 52.116 52.037 0.071 0.000 0.662 259 A CB -0.199 18.836 19.000 0.059 0.000 0.812 259 A HN 0.758 nan 8.150 nan 0.000 0.450 260 R N 0.000 120.550 120.500 0.083 0.000 2.786 260 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 260 R CA 0.000 56.138 56.100 0.064 0.000 0.921 260 R CB 0.000 30.326 30.300 0.044 0.000 0.687 260 R HN 0.000 nan 8.270 nan 0.000 0.535