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 1n0i_1_A DATA FIRST_RESID 2 DATA SEQUENCE SRKKMGLLVM AYGTPYKEED IERYYTHIRR GRKPEPEMLQ DLKDRYEAIG DATA SEQUENCE GISPLAQITE QQAHNLEQHL NEIQDEITFK AYIGLKHIEP FIEDAVAEMH DATA SEQUENCE KDGITEAVSI VLAPHFSTFS VQSYNKRAKE EAEKLGGLTI TSVESWYDEP DATA SEQUENCE KFVTYWVDRV KETYASMPED ERENAMLIVS AHSLPEKIKE FGDPYPDQLH DATA SEQUENCE ESAKLIAEGA GVSEYAVGWQ SEGNTPDPWL GPDVQDLTRD LFEQKGYQAF DATA SEQUENCE VYVPVGFVAD HLEVLYDNDY ECKVVTDDIG ASYYRPEMPN AKPEFIDALA DATA SEQUENCE TVVLKKLGR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.571 174.600 -0.048 0.000 1.055 2 S CA 0.000 58.178 58.200 -0.036 0.000 1.107 2 S CB 0.000 63.181 63.200 -0.031 0.000 0.593 3 R N 1.863 122.328 120.500 -0.058 0.000 2.582 3 R HA 0.466 4.800 4.340 -0.010 0.000 0.271 3 R C -0.185 176.057 176.300 -0.095 0.000 1.078 3 R CA -0.257 55.794 56.100 -0.082 0.000 1.127 3 R CB 0.537 30.779 30.300 -0.095 0.000 1.038 3 R HN 0.289 nan 8.270 nan 0.000 0.500 4 K N 2.074 122.400 120.400 -0.123 0.000 2.201 4 K HA 0.081 4.394 4.320 -0.010 0.000 0.278 4 K C -0.557 175.938 176.600 -0.175 0.000 1.027 4 K CA -0.554 55.657 56.287 -0.127 0.000 0.909 4 K CB 0.891 33.318 32.500 -0.122 0.000 1.062 4 K HN 0.155 nan 8.250 nan 0.000 0.465 5 K N 4.640 124.960 120.400 -0.133 0.000 2.234 5 K HA 0.247 4.561 4.320 -0.010 0.000 0.282 5 K C -0.858 175.663 176.600 -0.131 0.000 1.039 5 K CA 0.230 56.439 56.287 -0.130 0.000 0.928 5 K CB 0.664 33.120 32.500 -0.073 0.000 1.039 5 K HN 0.588 nan 8.250 nan 0.000 0.470 6 M N 2.315 121.822 119.600 -0.156 0.000 2.550 6 M HA 0.417 4.890 4.480 -0.010 0.000 0.292 6 M C -0.183 176.161 176.300 0.073 0.000 1.221 6 M CA -1.119 54.138 55.300 -0.070 0.000 0.873 6 M CB 2.500 35.021 32.600 -0.132 0.000 1.727 6 M HN 0.792 nan 8.290 nan 0.000 0.459 7 G N 1.340 110.205 108.800 0.109 0.000 2.367 7 G HA2 0.615 4.569 3.960 -0.010 0.000 0.314 7 G HA3 0.615 4.569 3.960 -0.010 0.000 0.314 7 G C -1.750 173.290 174.900 0.234 0.000 1.130 7 G CA -0.414 44.788 45.100 0.169 0.000 0.864 7 G HN 0.555 nan 8.290 nan 0.000 0.486 8 L N 3.088 124.481 121.223 0.284 0.000 2.301 8 L HA 0.505 4.839 4.340 -0.010 0.000 0.278 8 L C -0.694 176.276 176.870 0.167 0.000 1.022 8 L CA -0.973 53.975 54.840 0.181 0.000 0.854 8 L CB 1.289 43.409 42.059 0.101 0.000 1.226 8 L HN 0.354 nan 8.230 nan 0.000 0.429 9 L N 6.534 127.826 121.223 0.116 0.000 2.295 9 L HA 0.430 4.764 4.340 -0.010 0.000 0.288 9 L C -0.798 176.127 176.870 0.092 0.000 1.079 9 L CA 0.127 55.035 54.840 0.113 0.000 0.830 9 L CB 0.971 43.074 42.059 0.074 0.000 1.200 9 L HN 0.382 nan 8.230 nan 0.000 0.438 10 V N 7.164 127.137 119.914 0.099 0.000 2.334 10 V HA 0.383 4.497 4.120 -0.010 0.000 0.267 10 V C 0.475 176.630 176.094 0.101 0.000 1.040 10 V CA -0.264 62.087 62.300 0.086 0.000 0.866 10 V CB 0.808 32.673 31.823 0.069 0.000 1.019 10 V HN 0.764 nan 8.190 nan 0.000 0.468 11 M N 3.977 123.649 119.600 0.121 0.000 2.478 11 M HA 0.870 5.343 4.480 -0.010 0.000 0.327 11 M C -0.043 176.345 176.300 0.146 0.000 1.187 11 M CA -0.300 55.053 55.300 0.087 0.000 1.022 11 M CB 2.137 34.778 32.600 0.068 0.000 1.629 11 M HN 0.695 nan 8.290 nan 0.000 0.461 12 A N 0.522 123.380 122.820 0.062 0.000 2.564 12 A HA 0.399 4.713 4.320 -0.010 0.000 0.291 12 A C -0.658 177.003 177.584 0.128 0.000 1.102 12 A CA -0.664 51.495 52.037 0.203 0.000 0.660 12 A CB 0.198 19.350 19.000 0.254 0.000 1.283 12 A HN 0.893 nan 8.150 nan 0.000 0.430 13 Y N 1.033 121.448 120.300 0.192 0.000 2.128 13 Y HA 0.262 4.806 4.550 -0.010 0.000 0.284 13 Y C 1.360 177.365 175.900 0.176 0.000 1.154 13 Y CA 2.684 60.927 58.100 0.239 0.000 1.149 13 Y CB -0.109 38.571 38.460 0.366 0.000 0.976 13 Y HN 2.003 nan 8.280 nan 0.000 0.505 14 G N -0.654 108.349 108.800 0.338 0.000 2.629 14 G HA2 0.165 4.119 3.960 -0.010 0.000 0.686 14 G HA3 0.165 4.119 3.960 -0.010 0.000 0.686 14 G C -0.793 174.178 174.900 0.119 0.000 1.232 14 G CA -0.456 44.721 45.100 0.130 0.000 0.803 14 G HN 0.764 nan 8.290 nan 0.000 0.638 15 T N -0.774 113.593 114.554 -0.312 0.000 2.894 15 T HA 0.842 5.186 4.350 -0.010 0.000 0.309 15 T C -2.955 171.124 174.700 -1.036 0.000 1.208 15 T CA -1.100 60.573 62.100 -0.711 0.000 1.016 15 T CB 3.038 71.543 68.868 -0.604 0.000 1.192 15 T HN 0.759 nan 8.240 nan 0.000 0.491 16 P HA 0.131 nan 4.420 nan 0.000 0.269 16 P C -0.337 176.533 177.300 -0.717 0.000 1.215 16 P CA -0.215 62.368 63.100 -0.862 0.000 0.780 16 P CB 0.649 31.913 31.700 -0.727 0.000 0.898 17 Y N 0.717 120.873 120.300 -0.240 0.000 2.503 17 Y HA 0.112 4.656 4.550 -0.010 0.000 0.278 17 Y C 1.469 177.281 175.900 -0.146 0.000 1.111 17 Y CA 0.719 58.719 58.100 -0.167 0.000 1.270 17 Y CB 0.237 38.625 38.460 -0.120 0.000 1.063 17 Y HN 0.380 nan 8.280 nan 0.000 0.548 18 K N -1.090 119.287 120.400 -0.040 0.000 2.555 18 K HA 0.237 4.550 4.320 -0.010 0.000 0.279 18 K C 0.283 176.817 176.600 -0.110 0.000 0.986 18 K CA -0.690 55.562 56.287 -0.058 0.000 0.880 18 K CB 1.390 33.887 32.500 -0.006 0.000 1.474 18 K HN -0.079 nan 8.250 nan 0.000 0.433 19 E N 0.805 120.948 120.200 -0.094 0.000 2.130 19 E HA -0.250 4.094 4.350 -0.010 0.000 0.196 19 E C 0.612 177.182 176.600 -0.051 0.000 0.998 19 E CA 2.079 58.425 56.400 -0.091 0.000 0.806 19 E CB 0.099 29.771 29.700 -0.047 0.000 0.738 19 E HN 0.620 nan 8.360 nan 0.000 0.459 20 E N 0.408 120.593 120.200 -0.024 0.000 2.472 20 E HA -0.123 4.221 4.350 -0.010 0.000 0.200 20 E C 0.997 177.609 176.600 0.020 0.000 1.046 20 E CA 0.879 57.281 56.400 0.003 0.000 0.871 20 E CB 0.122 29.828 29.700 0.010 0.000 0.806 20 E HN 0.308 nan 8.360 nan 0.000 0.533 21 D N -0.330 120.068 120.400 -0.003 0.000 2.333 21 D HA 0.041 4.675 4.640 -0.010 0.000 0.208 21 D C 1.678 178.020 176.300 0.071 0.000 0.984 21 D CA 0.167 54.178 54.000 0.020 0.000 0.873 21 D CB 0.080 40.854 40.800 -0.044 0.000 0.935 21 D HN 0.216 nan 8.370 nan 0.000 0.521 22 I N 1.374 121.978 120.570 0.056 0.000 2.113 22 I HA -0.339 3.825 4.170 -0.010 0.000 0.242 22 I C 2.478 178.801 176.117 0.343 0.000 1.064 22 I CA 1.442 62.873 61.300 0.217 0.000 1.320 22 I CB -0.217 37.862 38.000 0.131 0.000 1.028 22 I HN 0.048 nan 8.210 nan 0.000 0.406 23 E N 1.637 121.956 120.200 0.199 0.000 2.021 23 E HA -0.323 4.021 4.350 -0.010 0.000 0.200 23 E C 2.357 179.086 176.600 0.215 0.000 1.015 23 E CA 2.280 58.790 56.400 0.182 0.000 0.824 23 E CB -0.157 29.610 29.700 0.111 0.000 0.762 23 E HN 0.514 nan 8.360 nan 0.000 0.454 24 R N -0.599 120.014 120.500 0.189 0.000 2.120 24 R HA -0.203 4.131 4.340 -0.010 0.000 0.234 24 R C 2.453 178.897 176.300 0.239 0.000 1.123 24 R CA 1.621 57.839 56.100 0.195 0.000 0.975 24 R CB -0.948 29.456 30.300 0.173 0.000 0.866 24 R HN 0.325 nan 8.270 nan 0.000 0.446 25 Y N 0.990 121.341 120.300 0.086 0.000 2.163 25 Y HA -0.195 4.348 4.550 -0.011 0.000 0.288 25 Y C 1.494 177.347 175.900 -0.078 0.000 1.136 25 Y CA 1.275 59.357 58.100 -0.030 0.000 1.147 25 Y CB -0.339 38.042 38.460 -0.133 0.000 0.987 25 Y HN -0.022 nan 8.280 nan 0.000 0.509 26 Y N -0.418 119.904 120.300 0.038 0.000 2.395 26 Y HA -0.111 4.434 4.550 -0.009 0.000 0.293 26 Y C 2.556 178.456 175.900 0.000 0.000 1.123 26 Y CA 1.562 59.632 58.100 -0.050 0.000 1.227 26 Y CB -0.566 37.930 38.460 0.060 0.000 1.012 26 Y HN 0.066 nan 8.280 nan 0.000 0.552 27 T N -1.283 113.379 114.554 0.180 0.000 2.708 27 T HA -0.224 4.120 4.350 -0.010 0.000 0.266 27 T C 1.801 176.568 174.700 0.112 0.000 1.037 27 T CA 1.661 63.842 62.100 0.133 0.000 1.146 27 T CB -0.392 68.551 68.868 0.125 0.000 0.865 27 T HN 0.438 nan 8.240 nan 0.000 0.435 28 H N 1.128 120.214 119.070 0.028 0.000 2.319 28 H HA 0.017 4.566 4.556 -0.011 0.000 0.299 28 H C 2.262 177.604 175.328 0.023 0.000 1.092 28 H CA 1.419 57.498 56.048 0.051 0.000 1.302 28 H CB -0.518 29.312 29.762 0.112 0.000 1.373 28 H HN 0.337 nan 8.280 nan 0.000 0.497 29 I N 0.485 121.062 120.570 0.011 0.000 2.264 29 I HA -0.240 3.923 4.170 -0.010 0.000 0.248 29 I C 2.120 178.260 176.117 0.038 0.000 1.111 29 I CA 1.197 62.367 61.300 -0.217 0.000 1.382 29 I CB -0.164 37.503 38.000 -0.556 0.000 1.060 29 I HN 0.110 nan 8.210 nan 0.000 0.418 30 R N 0.884 121.426 120.500 0.070 0.000 2.325 30 R HA 0.138 4.472 4.340 -0.010 0.000 0.214 30 R C -0.089 176.260 176.300 0.082 0.000 0.961 30 R CA -0.040 56.121 56.100 0.102 0.000 1.086 30 R CB -0.037 30.326 30.300 0.106 0.000 1.037 30 R HN 0.212 nan 8.270 nan 0.000 0.493 31 R N -0.493 120.043 120.500 0.060 0.000 3.267 31 R HA -0.203 4.131 4.340 -0.010 0.000 0.254 31 R C 0.590 176.882 176.300 -0.013 0.000 0.993 31 R CA 0.279 56.384 56.100 0.007 0.000 0.670 31 R CB -2.281 28.044 30.300 0.041 0.000 1.125 31 R HN 0.650 nan 8.270 nan 0.000 0.434 32 G N -0.519 108.269 108.800 -0.021 0.000 2.195 32 G HA2 -0.348 3.606 3.960 -0.010 0.000 0.246 32 G HA3 -0.348 3.606 3.960 -0.010 0.000 0.246 32 G C 0.018 174.929 174.900 0.019 0.000 0.984 32 G CA 0.331 45.424 45.100 -0.012 0.000 0.633 32 G HN 0.316 nan 8.290 nan 0.000 0.525 33 R N 0.904 121.426 120.500 0.036 0.000 2.204 33 R HA 0.517 4.850 4.340 -0.010 0.000 0.341 33 R C 0.429 176.763 176.300 0.057 0.000 1.035 33 R CA -0.373 55.752 56.100 0.043 0.000 0.887 33 R CB 1.010 31.338 30.300 0.047 0.000 1.114 33 R HN 0.373 nan 8.270 nan 0.000 0.473 34 K N 4.293 124.724 120.400 0.052 0.000 2.412 34 K HA 0.151 4.465 4.320 -0.010 0.000 0.281 34 K C -2.042 174.590 176.600 0.053 0.000 1.027 34 K CA -1.438 54.887 56.287 0.062 0.000 0.989 34 K CB 0.508 33.039 32.500 0.053 0.000 0.935 34 K HN 0.216 nan 8.250 nan 0.000 0.475 35 P HA -0.032 nan 4.420 nan 0.000 0.267 35 P C -0.778 176.531 177.300 0.016 0.000 1.200 35 P CA 0.011 63.130 63.100 0.031 0.000 0.772 35 P CB 0.543 32.253 31.700 0.018 0.000 0.855 36 E N 3.950 124.152 120.200 0.004 0.000 2.410 36 E HA 0.019 4.362 4.350 -0.010 0.000 0.255 36 E C -1.514 175.082 176.600 -0.007 0.000 1.194 36 E CA -1.536 54.864 56.400 0.000 0.000 0.955 36 E CB -0.793 28.905 29.700 -0.004 0.000 0.988 36 E HN 0.303 nan 8.360 nan 0.000 0.461 37 P HA -0.168 nan 4.420 nan 0.000 0.215 37 P C 0.940 178.228 177.300 -0.019 0.000 1.157 37 P CA 1.361 64.456 63.100 -0.008 0.000 0.874 37 P CB 0.314 32.011 31.700 -0.005 0.000 0.790 38 E N -0.921 119.266 120.200 -0.022 0.000 2.077 38 E HA -0.183 4.161 4.350 -0.010 0.000 0.193 38 E C 1.992 178.564 176.600 -0.046 0.000 0.989 38 E CA 1.099 57.481 56.400 -0.030 0.000 0.800 38 E CB -0.925 28.759 29.700 -0.026 0.000 0.746 38 E HN 0.330 nan 8.360 nan 0.000 0.452 39 M N 0.134 119.705 119.600 -0.050 0.000 2.117 39 M HA -0.163 4.311 4.480 -0.010 0.000 0.262 39 M C 1.976 178.216 176.300 -0.101 0.000 1.065 39 M CA 1.103 56.355 55.300 -0.079 0.000 1.114 39 M CB 0.003 32.558 32.600 -0.074 0.000 1.361 39 M HN 0.065 nan 8.290 nan 0.000 0.408 40 L N 0.797 121.979 121.223 -0.069 0.000 2.079 40 L HA -0.227 4.106 4.340 -0.010 0.000 0.210 40 L C 2.543 179.380 176.870 -0.055 0.000 1.081 40 L CA 1.912 56.718 54.840 -0.057 0.000 0.752 40 L CB -1.049 40.999 42.059 -0.018 0.000 0.896 40 L HN 0.459 nan 8.230 nan 0.000 0.433 41 Q N -0.570 119.199 119.800 -0.051 0.000 2.079 41 Q HA -0.214 4.120 4.340 -0.010 0.000 0.200 41 Q C 1.910 177.867 176.000 -0.070 0.000 0.974 41 Q CA 1.982 57.757 55.803 -0.047 0.000 0.840 41 Q CB -0.301 28.414 28.738 -0.039 0.000 0.898 41 Q HN 0.531 nan 8.270 nan 0.000 0.430 42 D N -0.806 119.538 120.400 -0.092 0.000 2.117 42 D HA -0.132 4.502 4.640 -0.010 0.000 0.197 42 D C 1.762 177.953 176.300 -0.181 0.000 0.987 42 D CA 1.160 55.083 54.000 -0.128 0.000 0.829 42 D CB -0.109 40.615 40.800 -0.126 0.000 0.961 42 D HN 0.358 nan 8.370 nan 0.000 0.460 43 L N 0.005 121.121 121.223 -0.179 0.000 2.046 43 L HA -0.156 4.178 4.340 -0.010 0.000 0.208 43 L C 2.490 179.343 176.870 -0.030 0.000 1.077 43 L CA 1.173 55.900 54.840 -0.188 0.000 0.747 43 L CB -0.366 41.548 42.059 -0.241 0.000 0.896 43 L HN 0.058 nan 8.230 nan 0.000 0.432 44 K N -0.177 120.218 120.400 -0.009 0.000 2.057 44 K HA -0.173 4.140 4.320 -0.010 0.000 0.207 44 K C 1.701 178.296 176.600 -0.008 0.000 1.049 44 K CA 1.496 57.804 56.287 0.035 0.000 0.931 44 K CB -0.197 32.303 32.500 0.000 0.000 0.714 44 K HN 0.290 nan 8.250 nan 0.000 0.440 45 D N 0.537 120.889 120.400 -0.080 0.000 2.144 45 D HA -0.118 4.516 4.640 -0.010 0.000 0.199 45 D C 1.976 178.159 176.300 -0.195 0.000 0.984 45 D CA 1.042 54.975 54.000 -0.112 0.000 0.834 45 D CB -0.053 40.675 40.800 -0.120 0.000 0.955 45 D HN 0.187 nan 8.370 nan 0.000 0.465 46 R N -0.303 119.983 120.500 -0.357 0.000 2.073 46 R HA -0.128 4.206 4.340 -0.010 0.000 0.234 46 R C 2.391 178.410 176.300 -0.468 0.000 1.134 46 R CA 0.910 56.587 56.100 -0.706 0.000 0.952 46 R CB -0.456 29.166 30.300 -1.131 0.000 0.850 46 R HN 0.271 nan 8.270 nan 0.000 0.433 47 Y N 1.099 121.265 120.300 -0.223 0.000 2.224 47 Y HA -0.218 4.327 4.550 -0.008 0.000 0.289 47 Y C 2.495 178.350 175.900 -0.075 0.000 1.146 47 Y CA 1.618 59.649 58.100 -0.115 0.000 1.182 47 Y CB -0.294 38.117 38.460 -0.080 0.000 0.983 47 Y HN 0.227 nan 8.280 nan 0.000 0.524 48 E N 0.028 120.263 120.200 0.059 0.000 2.072 48 E HA -0.194 4.150 4.350 -0.010 0.000 0.191 48 E C 2.307 178.912 176.600 0.009 0.000 0.985 48 E CA 1.023 57.440 56.400 0.028 0.000 0.801 48 E CB -0.211 29.490 29.700 0.002 0.000 0.750 48 E HN 0.370 nan 8.360 nan 0.000 0.452 49 A N 1.615 124.419 122.820 -0.025 0.000 1.972 49 A HA -0.119 4.195 4.320 -0.010 0.000 0.219 49 A C 2.148 179.752 177.584 0.033 0.000 1.169 49 A CA 1.336 53.369 52.037 -0.007 0.000 0.635 49 A CB -0.810 18.184 19.000 -0.010 0.000 0.810 49 A HN 0.562 nan 8.150 nan 0.000 0.446 50 I N -4.580 116.015 120.570 0.041 0.000 3.749 50 I HA 0.487 4.651 4.170 -0.010 0.000 0.314 50 I C 1.067 177.227 176.117 0.072 0.000 1.278 50 I CA 0.601 61.943 61.300 0.070 0.000 1.158 50 I CB -0.274 37.770 38.000 0.073 0.000 1.018 50 I HN 0.319 nan 8.210 nan 0.000 0.435 51 G N 0.579 109.414 108.800 0.059 0.000 2.176 51 G HA2 0.033 3.987 3.960 -0.010 0.000 0.232 51 G HA3 0.033 3.987 3.960 -0.010 0.000 0.232 51 G C 0.589 175.526 174.900 0.062 0.000 0.986 51 G CA -0.265 44.869 45.100 0.056 0.000 0.643 51 G HN 1.623 nan 8.290 nan 0.000 0.522 52 G N -1.530 107.320 108.800 0.084 0.000 2.570 52 G HA2 0.187 4.140 3.960 -0.010 0.000 0.686 52 G HA3 0.187 4.140 3.960 -0.010 0.000 0.686 52 G C 0.543 175.496 174.900 0.090 0.000 1.257 52 G CA -0.103 45.043 45.100 0.075 0.000 0.846 52 G HN 0.884 nan 8.290 nan 0.000 0.627 53 I N 1.008 121.589 120.570 0.017 0.000 2.494 53 I HA -0.074 4.090 4.170 -0.010 0.000 0.250 53 I C 3.050 179.135 176.117 -0.053 0.000 1.112 53 I CA 1.520 62.775 61.300 -0.075 0.000 1.438 53 I CB -0.518 37.319 38.000 -0.271 0.000 1.111 53 I HN 0.797 nan 8.210 nan 0.000 0.431 54 S N 1.775 117.461 115.700 -0.025 0.000 2.409 54 S HA -0.182 4.282 4.470 -0.010 0.000 0.237 54 S C -0.328 174.290 174.600 0.030 0.000 1.060 54 S CA 1.478 59.682 58.200 0.006 0.000 1.052 54 S CB -2.297 60.912 63.200 0.015 0.000 0.871 54 S HN 0.308 nan 8.310 nan 0.000 0.465 55 P HA 0.131 nan 4.420 nan 0.000 0.225 55 P C 1.479 178.839 177.300 0.100 0.000 1.156 55 P CA 0.533 63.674 63.100 0.069 0.000 0.787 55 P CB -0.164 31.581 31.700 0.075 0.000 0.802 56 L N -0.359 120.915 121.223 0.084 0.000 1.956 56 L HA -0.229 4.105 4.340 -0.010 0.000 0.216 56 L C 2.475 179.396 176.870 0.085 0.000 1.073 56 L CA 2.036 56.936 54.840 0.100 0.000 0.762 56 L CB -1.638 40.353 42.059 -0.113 0.000 0.889 56 L HN -0.054 nan 8.230 nan 0.000 0.433 57 A N -0.446 122.353 122.820 -0.035 0.000 2.019 57 A HA -0.269 4.045 4.320 -0.010 0.000 0.219 57 A C 2.203 179.863 177.584 0.125 0.000 1.164 57 A CA 1.862 53.908 52.037 0.014 0.000 0.644 57 A CB -0.554 18.457 19.000 0.019 0.000 0.805 57 A HN 0.518 nan 8.150 nan 0.000 0.449 58 Q N 0.404 120.273 119.800 0.115 0.000 2.119 58 Q HA -0.089 4.245 4.340 -0.010 0.000 0.201 58 Q C 1.627 177.692 176.000 0.109 0.000 0.972 58 Q CA 1.867 57.729 55.803 0.098 0.000 0.847 58 Q CB -0.549 28.232 28.738 0.071 0.000 0.903 58 Q HN 0.685 nan 8.270 nan 0.000 0.433 59 I N -0.099 120.560 120.570 0.148 0.000 2.226 59 I HA -0.268 3.896 4.170 -0.010 0.000 0.245 59 I C 1.939 178.152 176.117 0.160 0.000 1.100 59 I CA 1.606 62.993 61.300 0.146 0.000 1.374 59 I CB -0.542 37.553 38.000 0.158 0.000 1.057 59 I HN 0.244 nan 8.210 nan 0.000 0.413 60 T N -0.256 114.422 114.554 0.206 0.000 2.746 60 T HA -0.205 4.139 4.350 -0.010 0.000 0.267 60 T C 1.794 176.581 174.700 0.146 0.000 1.039 60 T CA 1.513 63.730 62.100 0.195 0.000 1.142 60 T CB -0.213 68.781 68.868 0.210 0.000 0.866 60 T HN 0.257 nan 8.240 nan 0.000 0.444 61 E N 1.174 121.451 120.200 0.128 0.000 2.077 61 E HA -0.149 4.195 4.350 -0.010 0.000 0.193 61 E C 2.244 178.905 176.600 0.102 0.000 0.989 61 E CA 1.209 57.672 56.400 0.105 0.000 0.800 61 E CB -0.258 29.493 29.700 0.085 0.000 0.746 61 E HN 0.350 nan 8.360 nan 0.000 0.452 62 Q N 0.093 119.943 119.800 0.082 0.000 2.119 62 Q HA -0.100 4.234 4.340 -0.010 0.000 0.201 62 Q C 2.036 178.095 176.000 0.098 0.000 0.972 62 Q CA 1.667 57.505 55.803 0.059 0.000 0.847 62 Q CB -0.018 28.741 28.738 0.035 0.000 0.903 62 Q HN 0.405 nan 8.270 nan 0.000 0.433 63 Q N -0.896 118.971 119.800 0.111 0.000 2.046 63 Q HA -0.113 4.220 4.340 -0.010 0.000 0.200 63 Q C 2.057 178.101 176.000 0.073 0.000 0.975 63 Q CA 1.379 57.247 55.803 0.109 0.000 0.836 63 Q CB -0.270 28.564 28.738 0.160 0.000 0.896 63 Q HN 0.490 nan 8.270 nan 0.000 0.428 64 A N 0.886 123.759 122.820 0.088 0.000 1.902 64 A HA -0.252 4.062 4.320 -0.010 0.000 0.217 64 A C 1.984 179.606 177.584 0.062 0.000 1.181 64 A CA 1.738 53.811 52.037 0.060 0.000 0.623 64 A CB -0.853 18.191 19.000 0.073 0.000 0.818 64 A HN 0.454 nan 8.150 nan 0.000 0.443 65 H N 0.346 119.417 119.070 0.001 0.000 2.326 65 H HA -0.092 4.458 4.556 -0.010 0.000 0.301 65 H C 1.808 177.135 175.328 -0.002 0.000 1.081 65 H CA 1.960 58.006 56.048 -0.003 0.000 1.334 65 H CB -0.211 29.551 29.762 0.001 0.000 1.385 65 H HN 0.395 nan 8.280 nan 0.000 0.504 66 N N 0.863 119.718 118.700 0.257 0.000 2.166 66 N HA -0.128 4.606 4.740 -0.010 0.000 0.186 66 N C 2.161 177.698 175.510 0.045 0.000 1.019 66 N CA 0.872 54.018 53.050 0.159 0.000 0.856 66 N CB -0.578 37.959 38.487 0.082 0.000 0.993 66 N HN 0.286 nan 8.380 nan 0.000 0.426 67 L N 1.658 122.874 121.223 -0.011 0.000 2.046 67 L HA -0.097 4.237 4.340 -0.010 0.000 0.208 67 L C 2.117 178.938 176.870 -0.082 0.000 1.077 67 L CA 1.750 56.544 54.840 -0.077 0.000 0.747 67 L CB -0.725 41.245 42.059 -0.148 0.000 0.896 67 L HN 0.249 nan 8.230 nan 0.000 0.432 68 E N -0.955 119.196 120.200 -0.082 0.000 2.051 68 E HA -0.321 4.023 4.350 -0.010 0.000 0.192 68 E C 2.176 178.749 176.600 -0.045 0.000 0.991 68 E CA 1.592 57.946 56.400 -0.077 0.000 0.799 68 E CB -0.192 29.442 29.700 -0.109 0.000 0.748 68 E HN 0.729 nan 8.360 nan 0.000 0.449 69 Q N -0.294 119.463 119.800 -0.071 0.000 2.079 69 Q HA -0.222 4.112 4.340 -0.010 0.000 0.200 69 Q C 2.253 178.289 176.000 0.060 0.000 0.974 69 Q CA 1.536 57.328 55.803 -0.018 0.000 0.840 69 Q CB -0.239 28.498 28.738 -0.002 0.000 0.898 69 Q HN 0.481 nan 8.270 nan 0.000 0.430 70 H N -0.001 119.045 119.070 -0.040 0.000 2.321 70 H HA -0.126 4.423 4.556 -0.010 0.000 0.300 70 H C 2.131 177.437 175.328 -0.038 0.000 1.087 70 H CA 1.526 57.550 56.048 -0.040 0.000 1.319 70 H CB 0.018 29.740 29.762 -0.066 0.000 1.379 70 H HN 0.293 nan 8.280 nan 0.000 0.501 71 L N 0.780 121.941 121.223 -0.103 0.000 2.079 71 L HA -0.229 4.105 4.340 -0.010 0.000 0.210 71 L C 2.145 179.041 176.870 0.044 0.000 1.081 71 L CA 1.112 55.868 54.840 -0.141 0.000 0.752 71 L CB -0.331 41.534 42.059 -0.325 0.000 0.896 71 L HN 0.342 nan 8.230 nan 0.000 0.433 72 N N -0.329 118.430 118.700 0.097 0.000 2.459 72 N HA -0.134 4.599 4.740 -0.010 0.000 0.181 72 N C 1.528 177.050 175.510 0.019 0.000 1.046 72 N CA 0.906 54.016 53.050 0.099 0.000 0.904 72 N CB 0.045 38.578 38.487 0.076 0.000 0.964 72 N HN 0.496 nan 8.380 nan 0.000 0.444 73 E N 0.115 120.301 120.200 -0.023 0.000 2.276 73 E HA 0.088 4.431 4.350 -0.010 0.000 0.193 73 E C 1.711 178.266 176.600 -0.075 0.000 0.983 73 E CA 0.184 56.564 56.400 -0.033 0.000 0.861 73 E CB 0.216 29.917 29.700 0.001 0.000 0.817 73 E HN 0.457 nan 8.360 nan 0.000 0.485 74 I N -0.501 119.971 120.570 -0.162 0.000 3.578 74 I HA 0.035 4.199 4.170 -0.010 0.000 0.295 74 I C 0.039 176.108 176.117 -0.080 0.000 1.280 74 I CA -0.175 61.028 61.300 -0.161 0.000 1.347 74 I CB 0.041 37.857 38.000 -0.306 0.000 1.051 74 I HN -0.095 nan 8.210 nan 0.000 0.460 75 Q N -0.128 119.648 119.800 -0.040 0.000 2.456 75 Q HA 0.432 4.766 4.340 -0.010 0.000 0.284 75 Q C -1.174 174.821 176.000 -0.009 0.000 1.061 75 Q CA -0.744 55.053 55.803 -0.011 0.000 0.799 75 Q CB 1.320 30.071 28.738 0.022 0.000 1.445 75 Q HN 0.073 nan 8.270 nan 0.000 0.411 76 D N 0.154 120.544 120.400 -0.016 0.000 2.535 76 D HA 0.130 4.763 4.640 -0.010 0.000 0.229 76 D C -0.112 176.164 176.300 -0.040 0.000 1.238 76 D CA 0.105 54.089 54.000 -0.026 0.000 0.824 76 D CB 0.761 41.548 40.800 -0.022 0.000 1.045 76 D HN 0.710 nan 8.370 nan 0.000 0.500 77 E N 0.183 120.356 120.200 -0.046 0.000 2.201 77 E HA 0.197 4.541 4.350 -0.010 0.000 0.193 77 E C 0.618 177.147 176.600 -0.119 0.000 0.957 77 E CA 0.508 56.869 56.400 -0.065 0.000 0.858 77 E CB 1.375 31.047 29.700 -0.047 0.000 0.816 77 E HN 0.204 nan 8.360 nan 0.000 0.475 78 I N 0.117 120.581 120.570 -0.176 0.000 2.740 78 I HA 0.203 4.366 4.170 -0.010 0.000 0.303 78 I C -0.282 175.588 176.117 -0.411 0.000 1.044 78 I CA -0.725 60.352 61.300 -0.372 0.000 1.064 78 I CB 2.407 40.010 38.000 -0.662 0.000 1.249 78 I HN -0.218 nan 8.210 nan 0.000 0.433 79 T N 4.994 119.289 114.554 -0.431 0.000 2.809 79 T HA 0.558 4.902 4.350 -0.010 0.000 0.296 79 T C -0.916 173.580 174.700 -0.341 0.000 1.015 79 T CA -0.308 61.630 62.100 -0.271 0.000 0.954 79 T CB -0.003 68.784 68.868 -0.135 0.000 0.950 79 T HN 0.203 nan 8.240 nan 0.000 0.450 80 F N 3.662 123.598 119.950 -0.022 0.000 2.385 80 F HA 0.650 5.171 4.527 -0.010 0.000 0.336 80 F C 0.535 176.332 175.800 -0.005 0.000 1.100 80 F CA -0.868 57.127 58.000 -0.008 0.000 1.116 80 F CB 1.386 40.373 39.000 -0.022 0.000 1.166 80 F HN 0.329 nan 8.300 nan 0.000 0.511 81 K N 2.277 122.818 120.400 0.236 0.000 2.502 81 K HA 0.709 5.023 4.320 -0.010 0.000 0.254 81 K C -1.067 175.647 176.600 0.190 0.000 0.947 81 K CA -0.423 55.951 56.287 0.144 0.000 0.834 81 K CB 1.292 33.899 32.500 0.179 0.000 1.112 81 K HN 0.654 nan 8.250 nan 0.000 0.427 82 A N 3.957 126.793 122.820 0.025 0.000 2.401 82 A HA 0.547 4.861 4.320 -0.010 0.000 0.259 82 A C -1.221 176.306 177.584 -0.095 0.000 1.103 82 A CA -0.027 52.034 52.037 0.039 0.000 0.789 82 A CB -0.011 18.978 19.000 -0.017 0.000 1.035 82 A HN 0.654 nan 8.150 nan 0.000 0.491 83 Y N 1.137 121.457 120.300 0.033 0.000 2.386 83 Y HA 0.445 4.989 4.550 -0.011 0.000 0.334 83 Y C -0.062 175.859 175.900 0.034 0.000 1.002 83 Y CA -0.522 57.599 58.100 0.034 0.000 1.068 83 Y CB 1.749 40.232 38.460 0.037 0.000 1.203 83 Y HN 0.539 nan 8.280 nan 0.000 0.443 84 I N 3.064 123.723 120.570 0.149 0.000 2.342 84 I HA 0.542 4.706 4.170 -0.010 0.000 0.291 84 I C 0.515 176.686 176.117 0.090 0.000 1.010 84 I CA -0.321 61.042 61.300 0.106 0.000 1.308 84 I CB 1.197 39.245 38.000 0.080 0.000 1.400 84 I HN 0.824 nan 8.210 nan 0.000 0.488 85 G N 7.391 116.228 108.800 0.061 0.000 2.557 85 G HA2 0.700 4.654 3.960 -0.010 0.000 0.310 85 G HA3 0.700 4.654 3.960 -0.010 0.000 0.310 85 G C -0.925 173.941 174.900 -0.057 0.000 1.328 85 G CA -0.415 44.696 45.100 0.018 0.000 0.945 85 G HN 0.409 nan 8.290 nan 0.000 0.494 86 L N 1.410 122.574 121.223 -0.098 0.000 2.303 86 L HA 0.557 4.891 4.340 -0.010 0.000 0.266 86 L C 1.234 177.969 176.870 -0.224 0.000 1.011 86 L CA -1.105 53.626 54.840 -0.182 0.000 0.818 86 L CB 2.242 44.196 42.059 -0.176 0.000 1.326 86 L HN 0.562 nan 8.230 nan 0.000 0.435 87 K N -0.001 120.169 120.400 -0.382 0.000 2.128 87 K HA 0.021 4.335 4.320 -0.010 0.000 0.202 87 K C 1.341 177.596 176.600 -0.575 0.000 1.050 87 K CA 1.544 57.529 56.287 -0.503 0.000 0.966 87 K CB 0.095 32.128 32.500 -0.778 0.000 0.759 87 K HN 0.642 nan 8.250 nan 0.000 0.454 88 H N -1.074 117.753 119.070 -0.406 0.000 2.594 88 H HA 0.443 4.994 4.556 -0.009 0.000 0.279 88 H C -0.520 174.529 175.328 -0.465 0.000 1.042 88 H CA 0.018 55.659 56.048 -0.678 0.000 1.177 88 H CB 0.835 30.180 29.762 -0.695 0.000 1.524 88 H HN 0.065 nan 8.280 nan 0.000 0.537 89 I N 0.971 121.264 120.570 -0.462 0.000 2.947 89 I HA 0.091 4.255 4.170 -0.010 0.000 0.301 89 I C -1.214 174.254 176.117 -1.082 0.000 1.453 89 I CA -1.177 59.777 61.300 -0.576 0.000 0.984 89 I CB 1.646 39.538 38.000 -0.181 0.000 1.333 89 I HN 0.008 nan 8.210 nan 0.000 0.475 90 E N 6.728 126.383 120.200 -0.909 0.000 2.383 90 E HA 0.287 4.630 4.350 -0.010 0.000 0.264 90 E C -2.654 173.830 176.600 -0.193 0.000 1.050 90 E CA -1.577 54.437 56.400 -0.642 0.000 0.896 90 E CB 0.138 29.688 29.700 -0.250 0.000 0.982 90 E HN 0.248 nan 8.360 nan 0.000 0.424 91 P HA 0.142 nan 4.420 nan 0.000 0.276 91 P C -0.792 176.406 177.300 -0.171 0.000 1.243 91 P CA -0.207 62.825 63.100 -0.112 0.000 0.768 91 P CB 0.142 31.839 31.700 -0.006 0.000 0.856 92 F N 1.949 121.899 119.950 -0.000 0.000 2.403 92 F HA 0.156 4.677 4.527 -0.011 0.000 0.320 92 F C 2.422 178.195 175.800 -0.044 0.000 1.176 92 F CA -0.237 57.736 58.000 -0.045 0.000 1.206 92 F CB -0.101 38.877 39.000 -0.037 0.000 1.235 92 F HN 0.261 nan 8.300 nan 0.000 0.565 93 I N 0.284 120.938 120.570 0.140 0.000 2.145 93 I HA -0.329 3.834 4.170 -0.010 0.000 0.244 93 I C 1.917 178.070 176.117 0.060 0.000 1.075 93 I CA 1.586 62.913 61.300 0.045 0.000 1.332 93 I CB -0.324 37.666 38.000 -0.017 0.000 1.033 93 I HN 0.638 nan 8.210 nan 0.000 0.410 94 E N 0.855 121.096 120.200 0.068 0.000 2.077 94 E HA -0.201 4.143 4.350 -0.010 0.000 0.193 94 E C 1.791 178.425 176.600 0.057 0.000 0.989 94 E CA 1.219 57.643 56.400 0.039 0.000 0.800 94 E CB -0.295 29.411 29.700 0.010 0.000 0.746 94 E HN 0.445 nan 8.360 nan 0.000 0.452 95 D N 0.181 120.646 120.400 0.108 0.000 2.123 95 D HA -0.162 4.472 4.640 -0.010 0.000 0.196 95 D C 1.821 178.177 176.300 0.093 0.000 0.992 95 D CA 1.543 55.606 54.000 0.106 0.000 0.833 95 D CB -0.321 40.564 40.800 0.142 0.000 0.954 95 D HN 0.225 nan 8.370 nan 0.000 0.455 96 A N 0.749 123.627 122.820 0.097 0.000 1.898 96 A HA -0.111 4.203 4.320 -0.010 0.000 0.216 96 A C 2.573 180.167 177.584 0.017 0.000 1.181 96 A CA 1.092 53.200 52.037 0.118 0.000 0.620 96 A CB -0.712 18.367 19.000 0.131 0.000 0.819 96 A HN 0.140 nan 8.150 nan 0.000 0.442 97 V N -0.080 119.833 119.914 -0.002 0.000 2.343 97 V HA -0.248 3.865 4.120 -0.010 0.000 0.247 97 V C 3.034 179.111 176.094 -0.028 0.000 1.051 97 V CA 1.924 64.199 62.300 -0.042 0.000 1.036 97 V CB -1.196 30.619 31.823 -0.013 0.000 0.654 97 V HN 0.607 nan 8.190 nan 0.000 0.451 98 A N -0.823 121.998 122.820 0.002 0.000 1.972 98 A HA -0.246 4.068 4.320 -0.010 0.000 0.219 98 A C 2.279 179.893 177.584 0.049 0.000 1.169 98 A CA 1.877 53.922 52.037 0.013 0.000 0.635 98 A CB -0.425 18.579 19.000 0.007 0.000 0.810 98 A HN 0.609 nan 8.150 nan 0.000 0.446 99 E N -0.649 119.582 120.200 0.053 0.000 2.072 99 E HA -0.139 4.205 4.350 -0.010 0.000 0.190 99 E C 2.080 178.702 176.600 0.037 0.000 0.982 99 E CA 1.053 57.521 56.400 0.113 0.000 0.803 99 E CB -0.173 29.673 29.700 0.244 0.000 0.755 99 E HN 0.650 nan 8.360 nan 0.000 0.453 100 M N 0.102 119.535 119.600 -0.278 0.000 2.108 100 M HA -0.214 4.259 4.480 -0.010 0.000 0.261 100 M C 2.485 178.700 176.300 -0.143 0.000 1.066 100 M CA 1.403 56.397 55.300 -0.511 0.000 1.107 100 M CB -0.661 31.539 32.600 -0.667 0.000 1.356 100 M HN 0.276 nan 8.290 nan 0.000 0.406 101 H N 0.812 119.804 119.070 -0.130 0.000 2.321 101 H HA -0.158 4.391 4.556 -0.010 0.000 0.300 101 H C 2.007 177.317 175.328 -0.029 0.000 1.087 101 H CA 1.899 57.908 56.048 -0.066 0.000 1.319 101 H CB -0.118 29.614 29.762 -0.049 0.000 1.379 101 H HN 0.311 nan 8.280 nan 0.000 0.501 102 K N 0.080 120.589 120.400 0.181 0.000 2.097 102 K HA -0.119 4.195 4.320 -0.010 0.000 0.206 102 K C 1.336 177.975 176.600 0.064 0.000 1.049 102 K CA 1.645 58.014 56.287 0.137 0.000 0.933 102 K CB 0.109 32.678 32.500 0.115 0.000 0.717 102 K HN 0.235 nan 8.250 nan 0.000 0.442 103 D N -0.787 119.652 120.400 0.065 0.000 2.371 103 D HA -0.006 4.628 4.640 -0.010 0.000 0.221 103 D C 0.988 177.297 176.300 0.014 0.000 0.986 103 D CA 1.194 55.236 54.000 0.071 0.000 0.899 103 D CB 0.495 41.398 40.800 0.171 0.000 0.902 103 D HN 0.552 nan 8.370 nan 0.000 0.530 104 G N 0.212 108.980 108.800 -0.054 0.000 2.159 104 G HA2 -0.221 3.733 3.960 -0.010 0.000 0.227 104 G HA3 -0.221 3.733 3.960 -0.010 0.000 0.227 104 G C 0.257 175.092 174.900 -0.108 0.000 0.986 104 G CA -0.426 44.615 45.100 -0.098 0.000 0.651 104 G HN 0.195 nan 8.290 nan 0.000 0.523 105 I N 1.967 122.473 120.570 -0.105 0.000 2.692 105 I HA 0.290 4.454 4.170 -0.010 0.000 0.284 105 I C 1.775 177.815 176.117 -0.128 0.000 1.159 105 I CA 1.536 62.777 61.300 -0.098 0.000 1.423 105 I CB 0.963 38.887 38.000 -0.127 0.000 1.380 105 I HN 0.391 nan 8.210 nan 0.000 0.580 106 T N 0.897 115.396 114.554 -0.091 0.000 2.969 106 T HA 0.226 4.569 4.350 -0.010 0.000 0.258 106 T C 0.356 175.027 174.700 -0.047 0.000 0.962 106 T CA -0.281 61.770 62.100 -0.081 0.000 0.903 106 T CB 0.637 69.460 68.868 -0.075 0.000 1.177 106 T HN 0.595 nan 8.240 nan 0.000 0.511 107 E N 0.364 120.541 120.200 -0.040 0.000 2.263 107 E HA 0.666 5.010 4.350 -0.010 0.000 0.268 107 E C -1.598 175.002 176.600 -0.001 0.000 0.884 107 E CA -0.806 55.583 56.400 -0.018 0.000 0.766 107 E CB 2.021 31.709 29.700 -0.021 0.000 1.196 107 E HN 0.467 nan 8.360 nan 0.000 0.416 108 A N 2.869 125.701 122.820 0.019 0.000 2.566 108 A HA 0.744 5.057 4.320 -0.010 0.000 0.292 108 A C -1.612 176.016 177.584 0.073 0.000 1.112 108 A CA -0.652 51.415 52.037 0.050 0.000 0.707 108 A CB 2.108 21.116 19.000 0.013 0.000 1.302 108 A HN 0.413 nan 8.150 nan 0.000 0.409 109 V N 1.137 121.113 119.914 0.103 0.000 2.638 109 V HA 0.776 4.890 4.120 -0.010 0.000 0.306 109 V C -0.256 175.876 176.094 0.065 0.000 1.052 109 V CA 0.306 62.657 62.300 0.086 0.000 0.885 109 V CB 1.920 33.806 31.823 0.105 0.000 0.999 109 V HN 1.698 nan 8.190 nan 0.000 0.424 110 S N 7.044 122.782 115.700 0.063 0.000 2.568 110 S HA 0.856 5.320 4.470 -0.010 0.000 0.302 110 S C -0.754 173.890 174.600 0.074 0.000 1.082 110 S CA -0.701 57.541 58.200 0.070 0.000 1.009 110 S CB 1.918 65.171 63.200 0.090 0.000 1.069 110 S HN 1.169 nan 8.310 nan 0.000 0.500 111 I N 1.615 122.234 120.570 0.082 0.000 2.692 111 I HA 0.546 4.710 4.170 -0.010 0.000 0.293 111 I C -1.731 174.501 176.117 0.192 0.000 1.200 111 I CA -0.952 60.412 61.300 0.106 0.000 1.036 111 I CB 2.000 39.971 38.000 -0.049 0.000 1.258 111 I HN 0.627 nan 8.210 nan 0.000 0.421 112 V N 7.492 127.599 119.914 0.322 0.000 2.427 112 V HA 0.284 4.398 4.120 -0.010 0.000 0.286 112 V C 0.562 176.945 176.094 0.482 0.000 1.034 112 V CA -0.614 61.916 62.300 0.382 0.000 0.893 112 V CB 1.614 33.668 31.823 0.384 0.000 0.982 112 V HN 0.558 nan 8.190 nan 0.000 0.452 113 L N 4.720 126.195 121.223 0.419 0.000 2.650 113 L HA 0.456 4.790 4.340 -0.010 0.000 0.239 113 L C 0.488 177.629 176.870 0.452 0.000 1.412 113 L CA 0.205 55.332 54.840 0.479 0.000 1.219 113 L CB -0.560 41.726 42.059 0.379 0.000 1.534 113 L HN 0.776 nan 8.230 nan 0.000 0.430 114 A N 0.821 123.875 122.820 0.389 0.000 2.485 114 A HA 0.501 4.815 4.320 -0.010 0.000 0.285 114 A C -2.087 175.321 177.584 -0.294 0.000 1.045 114 A CA -0.746 51.352 52.037 0.103 0.000 0.792 114 A CB 1.274 20.357 19.000 0.137 0.000 1.307 114 A HN 0.067 nan 8.150 nan 0.000 0.406 115 P HA -0.096 nan 4.420 nan 0.000 0.221 115 P C 0.100 176.857 177.300 -0.904 0.000 1.150 115 P CA 1.291 63.332 63.100 -1.764 0.000 0.800 115 P CB -0.079 30.606 31.700 -1.692 0.000 0.787 116 H N -1.043 117.927 119.070 -0.167 0.000 2.458 116 H HA 0.386 4.935 4.556 -0.010 0.000 0.330 116 H C -0.293 175.147 175.328 0.187 0.000 1.111 116 H CA -0.960 55.113 56.048 0.042 0.000 1.245 116 H CB 0.369 30.145 29.762 0.023 0.000 1.456 116 H HN -0.077 nan 8.280 nan 0.000 0.488 117 F N 2.729 122.806 119.950 0.212 0.000 2.429 117 F HA 0.375 4.896 4.527 -0.010 0.000 0.348 117 F C 0.074 175.978 175.800 0.172 0.000 1.109 117 F CA -0.102 57.987 58.000 0.149 0.000 1.232 117 F CB 0.569 39.650 39.000 0.136 0.000 1.157 117 F HN 0.620 nan 8.300 nan 0.000 0.564 118 S N 1.827 117.078 115.700 -0.749 0.000 2.550 118 S HA 0.278 4.742 4.470 -0.010 0.000 0.270 118 S C 0.201 174.301 174.600 -0.834 0.000 1.145 118 S CA -0.138 57.724 58.200 -0.563 0.000 0.852 118 S CB 1.142 63.918 63.200 -0.707 0.000 1.119 118 S HN 0.844 nan 8.310 nan 0.000 0.465 119 T N -0.645 113.683 114.554 -0.377 0.000 2.995 119 T HA 0.017 4.361 4.350 -0.010 0.000 0.269 119 T C 1.279 175.832 174.700 -0.245 0.000 1.091 119 T CA 0.801 62.737 62.100 -0.273 0.000 1.128 119 T CB -0.639 68.192 68.868 -0.062 0.000 0.891 119 T HN 0.568 nan 8.240 nan 0.000 0.492 120 F N 2.900 122.634 119.950 -0.360 0.000 2.163 120 F HA 0.020 4.541 4.527 -0.009 0.000 0.297 120 F C 2.436 178.025 175.800 -0.352 0.000 1.094 120 F CA 1.421 59.239 58.000 -0.304 0.000 1.290 120 F CB 0.016 38.835 39.000 -0.301 0.000 1.017 120 F HN 0.359 nan 8.300 nan 0.000 0.483 121 S N -1.176 114.358 115.700 -0.276 0.000 3.036 121 S HA 0.033 4.496 4.470 -0.010 0.000 0.194 121 S C 1.837 175.797 174.600 -1.067 0.000 0.797 121 S CA 0.608 58.418 58.200 -0.650 0.000 0.822 121 S CB -0.756 62.166 63.200 -0.464 0.000 0.810 121 S HN 0.058 nan 8.310 nan 0.000 0.629 122 V N 3.210 122.626 119.914 -0.830 0.000 2.233 122 V HA -0.306 3.807 4.120 -0.010 0.000 0.252 122 V C 3.026 178.878 176.094 -0.404 0.000 1.063 122 V CA 2.646 64.601 62.300 -0.575 0.000 1.032 122 V CB -1.202 30.384 31.823 -0.394 0.000 0.645 122 V HN 0.658 nan 8.190 nan 0.000 0.446 123 Q N -0.604 118.876 119.800 -0.533 0.000 2.135 123 Q HA -0.239 4.095 4.340 -0.010 0.000 0.204 123 Q C 2.470 178.381 176.000 -0.150 0.000 0.981 123 Q CA 2.097 57.757 55.803 -0.239 0.000 0.856 123 Q CB -0.210 28.387 28.738 -0.236 0.000 0.902 123 Q HN 0.628 nan 8.270 nan 0.000 0.425 124 S N -0.836 114.723 115.700 -0.236 0.000 2.368 124 S HA -0.139 4.325 4.470 -0.010 0.000 0.224 124 S C 1.716 176.350 174.600 0.057 0.000 1.029 124 S CA 0.985 59.108 58.200 -0.128 0.000 0.988 124 S CB -0.311 62.768 63.200 -0.202 0.000 0.838 124 S HN 0.515 nan 8.310 nan 0.000 0.462 125 Y N 2.451 122.704 120.300 -0.079 0.000 2.114 125 Y HA -0.011 4.533 4.550 -0.011 0.000 0.284 125 Y C 2.536 178.432 175.900 -0.008 0.000 1.143 125 Y CA 0.878 58.958 58.100 -0.034 0.000 1.135 125 Y CB -1.485 36.976 38.460 0.001 0.000 0.980 125 Y HN 0.314 nan 8.280 nan 0.000 0.499 126 N N 0.394 119.198 118.700 0.174 0.000 2.166 126 N HA -0.158 4.575 4.740 -0.010 0.000 0.186 126 N C 1.876 177.432 175.510 0.077 0.000 1.019 126 N CA 1.214 54.337 53.050 0.121 0.000 0.856 126 N CB -0.403 38.157 38.487 0.122 0.000 0.993 126 N HN 0.355 nan 8.380 nan 0.000 0.426 127 K N 0.989 121.419 120.400 0.050 0.000 2.057 127 K HA 0.017 4.331 4.320 -0.010 0.000 0.207 127 K C 2.000 178.610 176.600 0.016 0.000 1.049 127 K CA 0.952 57.251 56.287 0.021 0.000 0.931 127 K CB 0.130 32.623 32.500 -0.011 0.000 0.714 127 K HN 0.092 nan 8.250 nan 0.000 0.440 128 R N -0.315 120.199 120.500 0.024 0.000 2.115 128 R HA -0.042 4.292 4.340 -0.010 0.000 0.230 128 R C 2.295 178.604 176.300 0.015 0.000 1.111 128 R CA 1.058 57.164 56.100 0.010 0.000 0.976 128 R CB -0.192 30.113 30.300 0.010 0.000 0.870 128 R HN 0.186 nan 8.270 nan 0.000 0.445 129 A N 1.560 124.402 122.820 0.036 0.000 1.898 129 A HA -0.161 4.152 4.320 -0.010 0.000 0.216 129 A C 1.861 179.458 177.584 0.022 0.000 1.181 129 A CA 1.277 53.332 52.037 0.031 0.000 0.620 129 A CB -0.186 18.845 19.000 0.051 0.000 0.819 129 A HN 0.169 nan 8.150 nan 0.000 0.442 130 K N -0.177 120.239 120.400 0.027 0.000 2.097 130 K HA -0.116 4.198 4.320 -0.010 0.000 0.205 130 K C 1.862 178.467 176.600 0.009 0.000 1.050 130 K CA 1.475 57.775 56.287 0.021 0.000 0.938 130 K CB -0.135 32.381 32.500 0.026 0.000 0.718 130 K HN 0.613 nan 8.250 nan 0.000 0.442 131 E N 0.543 120.744 120.200 0.002 0.000 2.152 131 E HA -0.191 4.153 4.350 -0.010 0.000 0.192 131 E C 1.876 178.467 176.600 -0.015 0.000 0.983 131 E CA 0.819 57.213 56.400 -0.009 0.000 0.818 131 E CB 0.117 29.808 29.700 -0.016 0.000 0.758 131 E HN 0.203 nan 8.360 nan 0.000 0.467 132 E N 1.322 121.514 120.200 -0.014 0.000 2.072 132 E HA -0.084 4.260 4.350 -0.010 0.000 0.190 132 E C 1.838 178.424 176.600 -0.024 0.000 0.982 132 E CA 1.297 57.684 56.400 -0.023 0.000 0.803 132 E CB -0.177 29.512 29.700 -0.017 0.000 0.755 132 E HN 0.188 nan 8.360 nan 0.000 0.453 133 A N 0.684 123.500 122.820 -0.005 0.000 1.969 133 A HA -0.156 4.158 4.320 -0.010 0.000 0.218 133 A C 2.189 179.780 177.584 0.011 0.000 1.169 133 A CA 1.611 53.655 52.037 0.012 0.000 0.635 133 A CB -0.604 18.409 19.000 0.021 0.000 0.810 133 A HN 0.425 nan 8.150 nan 0.000 0.445 134 E N -0.123 120.078 120.200 0.002 0.000 2.152 134 E HA -0.195 4.149 4.350 -0.010 0.000 0.192 134 E C 2.006 178.599 176.600 -0.012 0.000 0.983 134 E CA 1.286 57.687 56.400 0.000 0.000 0.818 134 E CB -0.109 29.590 29.700 -0.002 0.000 0.758 134 E HN 0.619 nan 8.360 nan 0.000 0.467 135 K N 0.221 120.605 120.400 -0.027 0.000 2.097 135 K HA -0.089 4.225 4.320 -0.010 0.000 0.205 135 K C 2.107 178.667 176.600 -0.067 0.000 1.050 135 K CA 0.884 57.146 56.287 -0.042 0.000 0.938 135 K CB 0.064 32.535 32.500 -0.048 0.000 0.718 135 K HN 0.165 nan 8.250 nan 0.000 0.442 136 L N -0.090 121.075 121.223 -0.096 0.000 2.209 136 L HA 0.120 4.454 4.340 -0.010 0.000 0.207 136 L C 0.999 177.815 176.870 -0.090 0.000 1.094 136 L CA 0.432 55.147 54.840 -0.208 0.000 0.790 136 L CB -0.400 41.423 42.059 -0.393 0.000 0.932 136 L HN 0.475 nan 8.230 nan 0.000 0.447 137 G N -1.084 107.726 108.800 0.017 0.000 2.781 137 G HA2 0.062 4.016 3.960 -0.010 0.000 0.683 137 G HA3 0.062 4.016 3.960 -0.010 0.000 0.683 137 G C 0.575 175.570 174.900 0.160 0.000 1.390 137 G CA -0.422 44.722 45.100 0.074 0.000 0.850 137 G HN 0.700 nan 8.290 nan 0.000 0.557 138 G N -1.907 106.946 108.800 0.088 0.000 2.258 138 G HA2 0.171 4.124 3.960 -0.010 0.000 0.274 138 G HA3 0.171 4.124 3.960 -0.010 0.000 0.274 138 G C 0.235 175.146 174.900 0.018 0.000 1.021 138 G CA 1.526 46.655 45.100 0.048 0.000 0.798 138 G HN 2.311 nan 8.290 nan 0.000 0.507 139 L N 0.403 121.654 121.223 0.047 0.000 2.493 139 L HA 0.814 5.147 4.340 -0.010 0.000 0.265 139 L C -0.003 176.879 176.870 0.021 0.000 0.954 139 L CA 0.228 55.082 54.840 0.023 0.000 0.844 139 L CB 2.122 44.217 42.059 0.060 0.000 1.302 139 L HN 0.634 nan 8.230 nan 0.000 0.405 140 T N 2.538 117.096 114.554 0.008 0.000 2.908 140 T HA 0.851 5.195 4.350 -0.010 0.000 0.290 140 T C -0.445 174.264 174.700 0.015 0.000 1.034 140 T CA -0.610 61.498 62.100 0.013 0.000 1.010 140 T CB 1.457 70.332 68.868 0.012 0.000 1.068 140 T HN 0.530 nan 8.240 nan 0.000 0.481 141 I N 1.568 122.152 120.570 0.024 0.000 2.533 141 I HA 0.363 4.526 4.170 -0.010 0.000 0.290 141 I C -0.327 175.815 176.117 0.042 0.000 1.056 141 I CA -0.878 60.442 61.300 0.033 0.000 1.057 141 I CB 2.688 40.709 38.000 0.034 0.000 1.240 141 I HN 0.676 nan 8.210 nan 0.000 0.423 142 T N 3.899 118.482 114.554 0.050 0.000 2.749 142 T HA 0.376 4.720 4.350 -0.010 0.000 0.287 142 T C -0.173 174.567 174.700 0.067 0.000 0.970 142 T CA -0.487 61.646 62.100 0.055 0.000 0.980 142 T CB 1.002 69.901 68.868 0.053 0.000 0.924 142 T HN 0.481 nan 8.240 nan 0.000 0.456 143 S N 2.386 118.133 115.700 0.078 0.000 2.454 143 S HA 0.449 4.912 4.470 -0.010 0.000 0.306 143 S C 0.228 174.902 174.600 0.122 0.000 1.100 143 S CA -0.809 57.452 58.200 0.102 0.000 1.087 143 S CB 1.272 64.541 63.200 0.116 0.000 1.019 143 S HN 0.511 nan 8.310 nan 0.000 0.480 144 V N 3.710 123.706 119.914 0.136 0.000 2.572 144 V HA 0.093 4.207 4.120 -0.010 0.000 0.291 144 V C 1.029 177.271 176.094 0.247 0.000 1.039 144 V CA 0.352 62.757 62.300 0.175 0.000 1.055 144 V CB 0.678 32.604 31.823 0.171 0.000 0.969 144 V HN 0.966 nan 8.190 nan 0.000 0.482 145 E N 2.298 122.655 120.200 0.262 0.000 2.251 145 E HA 0.117 4.461 4.350 -0.010 0.000 0.194 145 E C 0.494 177.344 176.600 0.417 0.000 0.964 145 E CA 0.670 57.291 56.400 0.368 0.000 0.868 145 E CB 0.649 30.518 29.700 0.282 0.000 0.828 145 E HN 0.800 nan 8.360 nan 0.000 0.481 146 S N -0.617 115.285 115.700 0.336 0.000 2.567 146 S HA 0.359 4.823 4.470 -0.010 0.000 0.270 146 S C -1.330 173.447 174.600 0.295 0.000 1.152 146 S CA -1.032 57.335 58.200 0.278 0.000 0.835 146 S CB 0.434 63.867 63.200 0.388 0.000 1.115 146 S HN 0.390 nan 8.310 nan 0.000 0.459 147 W N 0.600 121.974 121.300 0.123 0.000 1.213 147 W HA 0.161 4.815 4.660 -0.010 0.000 0.194 147 W C 0.388 176.886 176.519 -0.035 0.000 0.748 147 W CA -0.104 57.229 57.345 -0.020 0.000 0.971 147 W CB -1.402 28.017 29.460 -0.068 0.000 0.862 147 W HN 0.890 nan 8.180 nan 0.000 0.427 148 Y N 2.468 122.686 120.300 -0.136 0.000 2.384 148 Y HA -0.148 4.396 4.550 -0.010 0.000 0.289 148 Y C 1.619 177.726 175.900 0.345 0.000 1.152 148 Y CA 1.868 59.995 58.100 0.044 0.000 1.258 148 Y CB -1.053 37.329 38.460 -0.130 0.000 0.979 148 Y HN -0.086 nan 8.280 nan 0.000 0.549 149 D N -0.101 119.884 120.400 -0.693 0.000 2.339 149 D HA -0.013 4.621 4.640 -0.010 0.000 0.217 149 D C 0.080 176.364 176.300 -0.026 0.000 1.050 149 D CA 0.013 53.778 54.000 -0.392 0.000 0.856 149 D CB -0.491 39.932 40.800 -0.628 0.000 0.922 149 D HN 0.458 nan 8.370 nan 0.000 0.518 150 E N 1.729 122.017 120.200 0.145 0.000 2.415 150 E HA 0.059 4.402 4.350 -0.010 0.000 0.260 150 E C -1.700 175.031 176.600 0.218 0.000 1.016 150 E CA -1.541 54.972 56.400 0.190 0.000 0.924 150 E CB 1.178 31.034 29.700 0.260 0.000 0.961 150 E HN -0.106 nan 8.360 nan 0.000 0.459 151 P HA -0.223 nan 4.420 nan 0.000 0.216 151 P C 0.425 177.817 177.300 0.153 0.000 1.154 151 P CA 1.881 65.051 63.100 0.116 0.000 0.865 151 P CB 0.172 31.916 31.700 0.073 0.000 0.789 152 K N -2.217 118.285 120.400 0.171 0.000 2.147 152 K HA -0.136 4.178 4.320 -0.010 0.000 0.205 152 K C 1.946 178.734 176.600 0.313 0.000 1.049 152 K CA 1.032 57.432 56.287 0.189 0.000 0.936 152 K CB -0.544 32.041 32.500 0.141 0.000 0.722 152 K HN 0.125 nan 8.250 nan 0.000 0.446 153 F N 1.122 121.214 119.950 0.237 0.000 2.163 153 F HA -0.120 4.401 4.527 -0.011 0.000 0.297 153 F C 1.803 177.848 175.800 0.410 0.000 1.094 153 F CA 0.753 58.985 58.000 0.386 0.000 1.290 153 F CB -0.335 38.975 39.000 0.516 0.000 1.017 153 F HN -0.306 nan 8.300 nan 0.000 0.483 154 V N -0.029 119.989 119.914 0.174 0.000 2.261 154 V HA -0.319 3.795 4.120 -0.010 0.000 0.246 154 V C 2.380 178.510 176.094 0.060 0.000 1.047 154 V CA 2.462 64.789 62.300 0.046 0.000 1.015 154 V CB -1.275 30.593 31.823 0.076 0.000 0.642 154 V HN 0.379 nan 8.190 nan 0.000 0.446 155 T N -0.728 113.879 114.554 0.089 0.000 2.699 155 T HA -0.299 4.044 4.350 -0.010 0.000 0.268 155 T C 1.699 176.419 174.700 0.032 0.000 1.036 155 T CA 2.383 64.517 62.100 0.056 0.000 1.147 155 T CB -0.458 68.452 68.868 0.070 0.000 0.862 155 T HN 0.610 nan 8.240 nan 0.000 0.446 156 Y N 0.124 120.406 120.300 -0.030 0.000 2.081 156 Y HA -0.250 4.293 4.550 -0.011 0.000 0.280 156 Y C 2.050 177.808 175.900 -0.236 0.000 1.163 156 Y CA 1.296 59.313 58.100 -0.137 0.000 1.135 156 Y CB -0.608 37.758 38.460 -0.156 0.000 0.970 156 Y HN 0.299 nan 8.280 nan 0.000 0.498 157 W N -0.927 120.258 121.300 -0.191 0.000 2.418 157 W HA -0.108 4.546 4.660 -0.010 0.000 0.292 157 W C 2.463 178.833 176.519 -0.249 0.000 1.213 157 W CA 1.318 58.502 57.345 -0.267 0.000 1.283 157 W CB -0.513 28.828 29.460 -0.197 0.000 1.119 157 W HN -0.140 nan 8.180 nan 0.000 0.542 158 V N 0.518 120.441 119.914 0.014 0.000 2.287 158 V HA -0.326 3.787 4.120 -0.010 0.000 0.248 158 V C 1.777 177.813 176.094 -0.098 0.000 1.053 158 V CA 2.230 64.499 62.300 -0.051 0.000 1.027 158 V CB -0.808 30.983 31.823 -0.053 0.000 0.646 158 V HN 0.050 nan 8.190 nan 0.000 0.447 159 D N -0.448 119.869 120.400 -0.138 0.000 2.144 159 D HA -0.119 4.515 4.640 -0.010 0.000 0.199 159 D C 2.427 178.614 176.300 -0.188 0.000 0.984 159 D CA 0.891 54.798 54.000 -0.155 0.000 0.834 159 D CB -0.264 40.440 40.800 -0.160 0.000 0.955 159 D HN 0.273 nan 8.370 nan 0.000 0.465 160 R N 0.437 120.759 120.500 -0.298 0.000 2.075 160 R HA -0.029 4.304 4.340 -0.010 0.000 0.232 160 R C 2.409 178.666 176.300 -0.073 0.000 1.126 160 R CA 0.391 56.338 56.100 -0.256 0.000 0.963 160 R CB -1.034 29.001 30.300 -0.441 0.000 0.858 160 R HN 0.187 nan 8.270 nan 0.000 0.435 161 V N 1.845 121.748 119.914 -0.018 0.000 2.343 161 V HA -0.226 3.888 4.120 -0.010 0.000 0.247 161 V C 2.342 178.432 176.094 -0.006 0.000 1.051 161 V CA 1.647 63.960 62.300 0.023 0.000 1.036 161 V CB -0.399 31.401 31.823 -0.038 0.000 0.654 161 V HN 0.312 nan 8.190 nan 0.000 0.451 162 K N 0.014 120.371 120.400 -0.071 0.000 2.032 162 K HA -0.223 4.091 4.320 -0.010 0.000 0.209 162 K C 2.147 178.735 176.600 -0.020 0.000 1.048 162 K CA 1.921 58.168 56.287 -0.068 0.000 0.927 162 K CB -0.244 32.208 32.500 -0.081 0.000 0.712 162 K HN 0.591 nan 8.250 nan 0.000 0.441 163 E N 0.102 120.280 120.200 -0.037 0.000 2.058 163 E HA -0.162 4.182 4.350 -0.010 0.000 0.194 163 E C 2.093 178.673 176.600 -0.033 0.000 0.997 163 E CA 1.546 57.924 56.400 -0.036 0.000 0.801 163 E CB -0.208 29.461 29.700 -0.052 0.000 0.746 163 E HN 0.238 nan 8.360 nan 0.000 0.450 164 T N 0.385 114.924 114.554 -0.024 0.000 2.684 164 T HA -0.182 4.162 4.350 -0.010 0.000 0.267 164 T C 1.529 176.117 174.700 -0.186 0.000 1.036 164 T CA 1.318 63.357 62.100 -0.100 0.000 1.148 164 T CB -0.375 68.464 68.868 -0.048 0.000 0.863 164 T HN 0.192 nan 8.240 nan 0.000 0.436 165 Y N 1.102 121.270 120.300 -0.219 0.000 2.314 165 Y HA 0.153 4.697 4.550 -0.010 0.000 0.293 165 Y C 2.563 178.366 175.900 -0.162 0.000 1.129 165 Y CA 0.229 58.204 58.100 -0.209 0.000 1.201 165 Y CB -0.704 37.664 38.460 -0.152 0.000 0.999 165 Y HN 0.200 nan 8.280 nan 0.000 0.541 166 A N -0.581 122.251 122.820 0.020 0.000 1.969 166 A HA -0.162 4.152 4.320 -0.010 0.000 0.218 166 A C 2.320 179.877 177.584 -0.045 0.000 1.169 166 A CA 1.795 53.825 52.037 -0.012 0.000 0.635 166 A CB -0.919 18.074 19.000 -0.013 0.000 0.810 166 A HN 0.429 nan 8.150 nan 0.000 0.445 167 S N -1.440 114.212 115.700 -0.080 0.000 2.562 167 S HA 0.219 4.683 4.470 -0.010 0.000 0.221 167 S C 0.805 175.347 174.600 -0.097 0.000 0.975 167 S CA -0.071 58.086 58.200 -0.071 0.000 0.918 167 S CB -0.481 62.683 63.200 -0.060 0.000 0.772 167 S HN 0.478 nan 8.310 nan 0.000 0.531 168 M N 2.505 122.000 119.600 -0.176 0.000 2.238 168 M HA 0.318 4.792 4.480 -0.010 0.000 0.347 168 M C -2.293 173.966 176.300 -0.069 0.000 1.173 168 M CA -2.075 53.113 55.300 -0.186 0.000 1.147 168 M CB 0.690 33.092 32.600 -0.330 0.000 1.547 168 M HN 0.036 nan 8.290 nan 0.000 0.455 169 P HA -0.007 nan 4.420 nan 0.000 0.274 169 P C 0.125 177.419 177.300 -0.009 0.000 1.264 169 P CA -0.161 62.940 63.100 0.002 0.000 0.795 169 P CB 0.457 32.172 31.700 0.026 0.000 1.064 170 E N 0.589 120.790 120.200 0.001 0.000 2.028 170 E HA -0.181 4.163 4.350 -0.010 0.000 0.191 170 E C 1.354 177.956 176.600 0.004 0.000 0.988 170 E CA 1.523 57.923 56.400 0.002 0.000 0.799 170 E CB -0.449 29.254 29.700 0.005 0.000 0.755 170 E HN 0.614 nan 8.360 nan 0.000 0.447 171 D N 0.359 120.765 120.400 0.011 0.000 2.351 171 D HA -0.173 4.461 4.640 -0.010 0.000 0.216 171 D C 1.401 177.711 176.300 0.018 0.000 0.968 171 D CA 0.820 54.829 54.000 0.016 0.000 0.899 171 D CB -0.174 40.639 40.800 0.021 0.000 0.907 171 D HN 0.252 nan 8.370 nan 0.000 0.514 172 E N 0.122 120.327 120.200 0.009 0.000 2.102 172 E HA 0.044 4.388 4.350 -0.010 0.000 0.190 172 E C 2.248 178.816 176.600 -0.054 0.000 0.971 172 E CA -0.218 56.181 56.400 -0.002 0.000 0.821 172 E CB 0.202 29.911 29.700 0.014 0.000 0.777 172 E HN 0.075 nan 8.360 nan 0.000 0.460 173 R N 0.965 121.427 120.500 -0.064 0.000 2.127 173 R HA -0.166 4.168 4.340 -0.010 0.000 0.238 173 R C 1.561 177.876 176.300 0.024 0.000 1.134 173 R CA 1.274 57.343 56.100 -0.051 0.000 0.975 173 R CB 0.036 30.334 30.300 -0.005 0.000 0.865 173 R HN 0.218 nan 8.270 nan 0.000 0.447 174 E N -0.946 119.268 120.200 0.023 0.000 2.442 174 E HA -0.065 4.278 4.350 -0.010 0.000 0.195 174 E C 0.182 176.814 176.600 0.054 0.000 1.030 174 E CA 0.300 56.724 56.400 0.040 0.000 0.869 174 E CB 0.184 29.899 29.700 0.026 0.000 0.857 174 E HN 0.109 nan 8.360 nan 0.000 0.505 175 N N 0.328 119.060 118.700 0.053 0.000 2.622 175 N HA 0.204 4.938 4.740 -0.010 0.000 0.304 175 N C -1.574 174.005 175.510 0.115 0.000 1.844 175 N CA -0.114 52.998 53.050 0.104 0.000 0.886 175 N CB 0.950 39.476 38.487 0.065 0.000 1.366 175 N HN 0.014 nan 8.380 nan 0.000 0.491 176 A N 0.560 123.391 122.820 0.020 0.000 2.337 176 A HA 0.811 5.125 4.320 -0.010 0.000 0.331 176 A C -0.657 176.736 177.584 -0.318 0.000 1.137 176 A CA -0.571 51.366 52.037 -0.167 0.000 0.807 176 A CB 1.092 19.905 19.000 -0.312 0.000 1.250 176 A HN 0.391 nan 8.150 nan 0.000 0.468 177 M N 2.015 121.232 119.600 -0.639 0.000 2.321 177 M HA 0.637 5.111 4.480 -0.010 0.000 0.315 177 M C -1.752 174.299 176.300 -0.416 0.000 1.052 177 M CA -0.927 53.906 55.300 -0.778 0.000 0.936 177 M CB 1.518 33.232 32.600 -1.476 0.000 1.639 177 M HN 0.620 nan 8.290 nan 0.000 0.433 178 L N 6.594 127.697 121.223 -0.201 0.000 2.272 178 L HA 0.680 5.014 4.340 -0.010 0.000 0.289 178 L C -1.645 175.146 176.870 -0.131 0.000 1.032 178 L CA 0.001 54.780 54.840 -0.102 0.000 0.810 178 L CB 0.554 42.608 42.059 -0.008 0.000 1.205 178 L HN 0.783 nan 8.230 nan 0.000 0.422 179 I N 6.120 126.558 120.570 -0.219 0.000 2.362 179 I HA 0.373 4.537 4.170 -0.010 0.000 0.289 179 I C -0.746 175.280 176.117 -0.152 0.000 0.994 179 I CA -0.841 60.347 61.300 -0.186 0.000 1.158 179 I CB 1.753 39.603 38.000 -0.250 0.000 1.315 179 I HN 0.278 nan 8.210 nan 0.000 0.451 180 V N 5.666 125.490 119.914 -0.151 0.000 2.398 180 V HA 0.538 4.652 4.120 -0.010 0.000 0.286 180 V C 0.161 176.091 176.094 -0.273 0.000 1.026 180 V CA -0.246 61.924 62.300 -0.216 0.000 0.868 180 V CB 1.522 33.208 31.823 -0.228 0.000 0.982 180 V HN 0.915 nan 8.190 nan 0.000 0.443 181 S N 3.453 119.017 115.700 -0.226 0.000 2.661 181 S HA 1.013 5.477 4.470 -0.010 0.000 0.285 181 S C -0.607 173.894 174.600 -0.165 0.000 1.138 181 S CA -0.245 57.812 58.200 -0.239 0.000 0.855 181 S CB 2.476 65.656 63.200 -0.034 0.000 1.136 181 S HN 1.467 nan 8.310 nan 0.000 0.484 182 A N 0.351 123.091 122.820 -0.133 0.000 2.602 182 A HA 0.674 4.988 4.320 -0.010 0.000 0.290 182 A C -1.094 176.694 177.584 0.340 0.000 1.114 182 A CA -0.706 51.325 52.037 -0.009 0.000 0.683 182 A CB 0.559 19.451 19.000 -0.180 0.000 1.281 182 A HN 0.992 nan 8.150 nan 0.000 0.416 183 H N 1.108 120.261 119.070 0.138 0.000 2.964 183 H HA 0.277 4.827 4.556 -0.009 0.000 0.328 183 H C 0.614 176.272 175.328 0.551 0.000 1.030 183 H CA 1.489 57.778 56.048 0.402 0.000 1.445 183 H CB 0.951 30.841 29.762 0.214 0.000 1.449 183 H HN 0.666 nan 8.280 nan 0.000 0.581 184 S N 4.157 120.233 115.700 0.626 0.000 2.585 184 S HA 0.439 4.903 4.470 -0.010 0.000 0.273 184 S C -0.135 174.761 174.600 0.494 0.000 1.339 184 S CA -0.628 57.857 58.200 0.474 0.000 1.028 184 S CB 0.262 63.694 63.200 0.387 0.000 0.906 184 S HN 0.574 nan 8.310 nan 0.000 0.528 185 L N 2.973 124.207 121.223 0.019 0.000 2.341 185 L HA 0.529 4.863 4.340 -0.010 0.000 0.254 185 L C -2.518 173.857 176.870 -0.825 0.000 1.040 185 L CA -2.795 51.752 54.840 -0.488 0.000 0.837 185 L CB 2.340 44.036 42.059 -0.604 0.000 1.425 185 L HN 0.447 nan 8.230 nan 0.000 0.414 186 P HA 0.051 nan 4.420 nan 0.000 0.268 186 P C -0.032 176.947 177.300 -0.535 0.000 1.205 186 P CA 0.023 62.469 63.100 -1.089 0.000 0.771 186 P CB 0.544 31.695 31.700 -0.915 0.000 0.858 187 E N 3.169 123.145 120.200 -0.374 0.000 2.209 187 E HA -0.239 4.105 4.350 -0.010 0.000 0.196 187 E C 1.538 178.018 176.600 -0.199 0.000 0.993 187 E CA 1.142 57.402 56.400 -0.233 0.000 0.819 187 E CB -0.100 29.512 29.700 -0.147 0.000 0.745 187 E HN 0.591 nan 8.360 nan 0.000 0.477 188 K N 1.518 121.789 120.400 -0.214 0.000 2.362 188 K HA -0.162 4.151 4.320 -0.010 0.000 0.202 188 K C 2.164 178.633 176.600 -0.218 0.000 1.045 188 K CA 1.515 57.680 56.287 -0.204 0.000 0.936 188 K CB -0.891 31.500 32.500 -0.182 0.000 0.747 188 K HN 0.314 nan 8.250 nan 0.000 0.467 189 I N 0.630 121.116 120.570 -0.138 0.000 2.530 189 I HA -0.263 3.901 4.170 -0.010 0.000 0.257 189 I C 2.114 178.216 176.117 -0.024 0.000 1.179 189 I CA 1.438 62.737 61.300 -0.001 0.000 1.440 189 I CB -0.590 37.416 38.000 0.010 0.000 1.087 189 I HN 0.177 nan 8.210 nan 0.000 0.440 190 K N 2.111 122.456 120.400 -0.092 0.000 2.209 190 K HA -0.149 4.165 4.320 -0.010 0.000 0.204 190 K C 1.442 177.970 176.600 -0.120 0.000 1.048 190 K CA 1.582 57.830 56.287 -0.066 0.000 0.940 190 K CB -0.546 31.913 32.500 -0.069 0.000 0.729 190 K HN 0.591 nan 8.250 nan 0.000 0.451 191 E N 0.239 120.267 120.200 -0.286 0.000 2.409 191 E HA -0.113 4.231 4.350 -0.010 0.000 0.198 191 E C 0.607 176.971 176.600 -0.394 0.000 1.024 191 E CA 0.634 56.806 56.400 -0.380 0.000 0.861 191 E CB -0.147 29.255 29.700 -0.496 0.000 0.788 191 E HN 0.412 nan 8.360 nan 0.000 0.521 192 F N 0.131 120.087 119.950 0.010 0.000 2.678 192 F HA 0.352 4.872 4.527 -0.011 0.000 0.305 192 F C 1.524 177.349 175.800 0.042 0.000 1.090 192 F CA -0.014 58.002 58.000 0.026 0.000 1.272 192 F CB 0.706 39.725 39.000 0.032 0.000 1.060 192 F HN 0.051 nan 8.300 nan 0.000 0.576 193 G N 0.893 109.785 108.800 0.154 0.000 2.176 193 G HA2 -0.290 3.664 3.960 -0.010 0.000 0.252 193 G HA3 -0.290 3.664 3.960 -0.010 0.000 0.252 193 G C -0.009 174.989 174.900 0.162 0.000 1.024 193 G CA 0.142 45.316 45.100 0.123 0.000 0.755 193 G HN 0.318 nan 8.290 nan 0.000 0.507 194 D N 0.697 121.220 120.400 0.204 0.000 2.520 194 D HA 0.129 4.763 4.640 -0.010 0.000 0.243 194 D C 0.042 176.481 176.300 0.231 0.000 1.160 194 D CA -0.605 53.546 54.000 0.251 0.000 0.877 194 D CB 1.095 42.028 40.800 0.222 0.000 1.150 194 D HN 0.274 nan 8.370 nan 0.000 0.494 195 P HA -0.129 nan 4.420 nan 0.000 0.245 195 P C 1.272 178.715 177.300 0.238 0.000 1.212 195 P CA 0.159 63.384 63.100 0.209 0.000 0.774 195 P CB 0.088 31.891 31.700 0.172 0.000 0.999 196 Y N 3.207 123.600 120.300 0.155 0.000 2.030 196 Y HA -0.206 4.337 4.550 -0.011 0.000 0.272 196 Y C -0.671 175.315 175.900 0.143 0.000 1.185 196 Y CA 2.464 60.634 58.100 0.117 0.000 1.120 196 Y CB -2.100 36.399 38.460 0.066 0.000 0.955 196 Y HN 0.076 nan 8.280 nan 0.000 0.495 197 P HA -0.149 nan 4.420 nan 0.000 0.215 197 P C 1.329 178.757 177.300 0.215 0.000 1.157 197 P CA 2.366 65.648 63.100 0.303 0.000 0.874 197 P CB -0.045 31.825 31.700 0.283 0.000 0.790 198 D N -0.779 119.689 120.400 0.115 0.000 2.144 198 D HA -0.165 4.469 4.640 -0.010 0.000 0.199 198 D C 2.058 178.342 176.300 -0.027 0.000 0.984 198 D CA 1.087 55.126 54.000 0.064 0.000 0.834 198 D CB -0.486 40.342 40.800 0.047 0.000 0.955 198 D HN 0.345 nan 8.370 nan 0.000 0.465 199 Q N -0.105 119.595 119.800 -0.166 0.000 2.124 199 Q HA -0.125 4.209 4.340 -0.010 0.000 0.202 199 Q C 2.266 177.941 176.000 -0.542 0.000 0.977 199 Q CA 0.543 56.045 55.803 -0.501 0.000 0.850 199 Q CB -0.107 28.260 28.738 -0.618 0.000 0.901 199 Q HN 0.208 nan 8.270 nan 0.000 0.429 200 L N 0.222 121.064 121.223 -0.636 0.000 2.056 200 L HA -0.167 4.167 4.340 -0.010 0.000 0.207 200 L C 2.140 178.743 176.870 -0.444 0.000 1.078 200 L CA 1.878 56.245 54.840 -0.788 0.000 0.749 200 L CB -0.628 40.823 42.059 -1.014 0.000 0.901 200 L HN 0.229 nan 8.230 nan 0.000 0.433 201 H N -0.492 118.417 119.070 -0.268 0.000 2.387 201 H HA -0.163 4.387 4.556 -0.011 0.000 0.299 201 H C 2.068 177.374 175.328 -0.037 0.000 1.090 201 H CA 1.764 57.739 56.048 -0.121 0.000 1.332 201 H CB 0.188 29.911 29.762 -0.065 0.000 1.386 201 H HN 0.578 nan 8.280 nan 0.000 0.516 202 E N 0.563 120.811 120.200 0.079 0.000 2.072 202 E HA -0.110 4.234 4.350 -0.010 0.000 0.191 202 E C 2.280 178.969 176.600 0.149 0.000 0.985 202 E CA 0.793 57.277 56.400 0.140 0.000 0.801 202 E CB 0.268 30.101 29.700 0.223 0.000 0.750 202 E HN 0.189 nan 8.360 nan 0.000 0.452 203 S N 0.398 116.176 115.700 0.131 0.000 2.368 203 S HA -0.180 4.283 4.470 -0.010 0.000 0.225 203 S C 2.015 176.596 174.600 -0.033 0.000 1.030 203 S CA 1.023 59.317 58.200 0.157 0.000 0.999 203 S CB -0.257 63.080 63.200 0.228 0.000 0.844 203 S HN 0.469 nan 8.310 nan 0.000 0.459 204 A N 2.073 124.831 122.820 -0.103 0.000 1.883 204 A HA -0.164 4.150 4.320 -0.010 0.000 0.217 204 A C 2.082 179.463 177.584 -0.337 0.000 1.186 204 A CA 1.698 53.627 52.037 -0.181 0.000 0.624 204 A CB -0.531 18.453 19.000 -0.027 0.000 0.822 204 A HN 0.341 nan 8.150 nan 0.000 0.444 205 K N 0.103 120.428 120.400 -0.126 0.000 2.026 205 K HA -0.070 4.244 4.320 -0.010 0.000 0.208 205 K C 1.923 178.418 176.600 -0.174 0.000 1.048 205 K CA 1.612 57.813 56.287 -0.144 0.000 0.929 205 K CB -0.501 32.039 32.500 0.066 0.000 0.713 205 K HN 0.518 nan 8.250 nan 0.000 0.439 206 L N 0.583 121.761 121.223 -0.076 0.000 2.093 206 L HA -0.136 4.198 4.340 -0.010 0.000 0.208 206 L C 2.544 179.351 176.870 -0.105 0.000 1.085 206 L CA 0.898 55.707 54.840 -0.051 0.000 0.755 206 L CB -0.271 41.806 42.059 0.031 0.000 0.904 206 L HN 0.122 nan 8.230 nan 0.000 0.435 207 I N -0.359 120.118 120.570 -0.154 0.000 2.233 207 I HA -0.210 3.953 4.170 -0.010 0.000 0.243 207 I C 2.805 178.771 176.117 -0.251 0.000 1.093 207 I CA 0.987 62.186 61.300 -0.168 0.000 1.380 207 I CB -0.398 37.493 38.000 -0.181 0.000 1.067 207 I HN 0.161 nan 8.210 nan 0.000 0.413 208 A N 0.528 123.100 122.820 -0.413 0.000 1.877 208 A HA -0.285 4.028 4.320 -0.010 0.000 0.216 208 A C 2.324 179.714 177.584 -0.324 0.000 1.186 208 A CA 2.089 53.827 52.037 -0.499 0.000 0.620 208 A CB -0.736 17.653 19.000 -1.019 0.000 0.822 208 A HN 0.524 nan 8.150 nan 0.000 0.443 209 E N -0.435 119.610 120.200 -0.258 0.000 2.051 209 E HA -0.138 4.206 4.350 -0.010 0.000 0.192 209 E C 2.045 178.570 176.600 -0.126 0.000 0.991 209 E CA 1.270 57.579 56.400 -0.152 0.000 0.799 209 E CB -0.514 29.127 29.700 -0.099 0.000 0.748 209 E HN 0.478 nan 8.360 nan 0.000 0.449 210 G N 0.413 109.142 108.800 -0.120 0.000 2.432 210 G HA2 -0.195 3.759 3.960 -0.010 0.000 0.219 210 G HA3 -0.195 3.759 3.960 -0.010 0.000 0.219 210 G C 1.586 176.418 174.900 -0.114 0.000 1.135 210 G CA 0.785 45.829 45.100 -0.093 0.000 0.767 210 G HN 0.416 nan 8.290 nan 0.000 0.550 211 A N -0.459 122.265 122.820 -0.161 0.000 2.072 211 A HA 0.451 4.765 4.320 -0.010 0.000 0.216 211 A C 2.029 179.484 177.584 -0.217 0.000 1.156 211 A CA 1.443 53.362 52.037 -0.196 0.000 0.701 211 A CB -0.346 18.497 19.000 -0.260 0.000 0.816 211 A HN 1.615 nan 8.150 nan 0.000 0.458 212 G N -1.460 107.223 108.800 -0.196 0.000 2.132 212 G HA2 -0.147 3.807 3.960 -0.010 0.000 0.228 212 G HA3 -0.147 3.807 3.960 -0.010 0.000 0.228 212 G C -0.026 174.747 174.900 -0.211 0.000 1.000 212 G CA 0.040 45.040 45.100 -0.168 0.000 0.693 212 G HN 0.834 nan 8.290 nan 0.000 0.515 213 V N 1.724 121.472 119.914 -0.277 0.000 2.364 213 V HA 0.496 4.610 4.120 -0.010 0.000 0.272 213 V C 1.523 177.540 176.094 -0.128 0.000 1.036 213 V CA 0.524 62.650 62.300 -0.289 0.000 0.880 213 V CB 1.336 32.894 31.823 -0.442 0.000 0.991 213 V HN 0.746 nan 8.190 nan 0.000 0.460 214 S N 2.732 118.402 115.700 -0.049 0.000 2.478 214 S HA 0.174 4.638 4.470 -0.010 0.000 0.222 214 S C 0.524 175.182 174.600 0.096 0.000 1.008 214 S CA -0.024 58.194 58.200 0.031 0.000 0.928 214 S CB 0.203 63.412 63.200 0.015 0.000 0.781 214 S HN 0.686 nan 8.310 nan 0.000 0.518 215 E N 1.487 121.726 120.200 0.066 0.000 2.114 215 E HA 0.487 4.831 4.350 -0.010 0.000 0.266 215 E C -1.266 175.361 176.600 0.046 0.000 0.896 215 E CA -0.514 55.902 56.400 0.026 0.000 0.750 215 E CB 1.413 31.097 29.700 -0.026 0.000 1.121 215 E HN 0.656 nan 8.360 nan 0.000 0.413 216 Y N 0.126 120.333 120.300 -0.155 0.000 2.656 216 Y HA 0.781 5.325 4.550 -0.011 0.000 0.334 216 Y C -1.721 174.091 175.900 -0.148 0.000 1.179 216 Y CA -1.263 56.731 58.100 -0.177 0.000 1.050 216 Y CB 0.905 39.268 38.460 -0.161 0.000 1.308 216 Y HN 0.372 nan 8.280 nan 0.000 0.456 217 A N 1.066 123.776 122.820 -0.183 0.000 2.556 217 A HA 0.817 5.131 4.320 -0.010 0.000 0.294 217 A C -2.001 175.483 177.584 -0.167 0.000 1.091 217 A CA -0.882 51.006 52.037 -0.248 0.000 0.704 217 A CB 1.697 20.607 19.000 -0.150 0.000 1.300 217 A HN 0.852 nan 8.150 nan 0.000 0.406 218 V N 0.862 120.635 119.914 -0.235 0.000 2.435 218 V HA 0.752 4.866 4.120 -0.010 0.000 0.290 218 V C 0.685 176.546 176.094 -0.388 0.000 1.030 218 V CA 0.405 62.467 62.300 -0.398 0.000 0.881 218 V CB 1.357 32.742 31.823 -0.731 0.000 0.983 218 V HN 1.357 nan 8.190 nan 0.000 0.445 219 G N 2.961 111.480 108.800 -0.468 0.000 2.680 219 G HA2 0.704 4.658 3.960 -0.010 0.000 0.290 219 G HA3 0.704 4.658 3.960 -0.010 0.000 0.290 219 G C -2.115 172.459 174.900 -0.543 0.000 1.355 219 G CA -0.662 44.225 45.100 -0.355 0.000 0.903 219 G HN 0.561 nan 8.290 nan 0.000 0.474 220 W N -0.489 120.825 121.300 0.024 0.000 2.820 220 W HA 0.686 5.338 4.660 -0.013 0.000 0.350 220 W C 0.171 176.730 176.519 0.067 0.000 1.116 220 W CA -0.586 56.791 57.345 0.053 0.000 1.146 220 W CB 2.003 31.512 29.460 0.082 0.000 1.433 220 W HN 0.779 nan 8.180 nan 0.000 0.561 221 Q N -1.053 118.949 119.800 0.337 0.000 2.590 221 Q HA 0.537 4.871 4.340 -0.010 0.000 0.295 221 Q C -0.392 175.623 176.000 0.026 0.000 0.973 221 Q CA -0.868 55.030 55.803 0.157 0.000 0.768 221 Q CB 1.676 30.488 28.738 0.123 0.000 1.479 221 Q HN 0.459 nan 8.270 nan 0.000 0.419 222 S N -0.682 114.972 115.700 -0.077 0.000 3.641 222 S HA -0.237 4.227 4.470 -0.010 0.000 0.346 222 S C -0.126 174.313 174.600 -0.269 0.000 1.074 222 S CA 1.431 59.509 58.200 -0.204 0.000 1.026 222 S CB -2.042 60.963 63.200 -0.325 0.000 0.908 222 S HN 0.745 nan 8.310 nan 0.000 0.479 223 E N 0.875 120.948 120.200 -0.211 0.000 2.413 223 E HA 0.448 4.792 4.350 -0.010 0.000 0.263 223 E C 1.025 177.140 176.600 -0.807 0.000 1.015 223 E CA -0.039 56.090 56.400 -0.451 0.000 0.916 223 E CB 0.366 29.837 29.700 -0.381 0.000 0.947 223 E HN 0.370 nan 8.360 nan 0.000 0.440 224 G N 1.675 109.510 108.800 -1.609 0.000 2.570 224 G HA2 0.003 3.957 3.960 -0.010 0.000 0.276 224 G HA3 0.003 3.957 3.960 -0.010 0.000 0.276 224 G C -0.602 173.784 174.900 -0.857 0.000 1.346 224 G CA -0.721 43.812 45.100 -0.944 0.000 1.034 224 G HN 0.764 nan 8.290 nan 0.000 0.512 225 N N -0.425 118.095 118.700 -0.300 0.000 2.626 225 N HA 0.444 5.178 4.740 -0.010 0.000 0.242 225 N C -0.683 174.864 175.510 0.062 0.000 1.005 225 N CA -0.390 52.573 53.050 -0.146 0.000 0.905 225 N CB 0.788 39.233 38.487 -0.071 0.000 1.128 225 N HN 0.671 nan 8.380 nan 0.000 0.512 226 T N -0.035 114.624 114.554 0.176 0.000 2.883 226 T HA 0.430 4.774 4.350 -0.010 0.000 0.301 226 T C -1.871 172.967 174.700 0.230 0.000 1.158 226 T CA -1.130 61.134 62.100 0.274 0.000 1.007 226 T CB 1.787 70.921 68.868 0.444 0.000 1.186 226 T HN 0.149 nan 8.240 nan 0.000 0.499 227 P HA -0.028 nan 4.420 nan 0.000 0.217 227 P C 0.215 177.594 177.300 0.131 0.000 1.150 227 P CA 0.948 64.118 63.100 0.117 0.000 0.832 227 P CB -0.320 31.429 31.700 0.081 0.000 0.787 228 D N 1.817 122.300 120.400 0.138 0.000 2.389 228 D HA 0.083 4.717 4.640 -0.010 0.000 0.247 228 D C -2.180 174.216 176.300 0.159 0.000 1.128 228 D CA -1.745 52.308 54.000 0.088 0.000 0.884 228 D CB 0.433 41.237 40.800 0.007 0.000 1.194 228 D HN 0.151 nan 8.370 nan 0.000 0.441 229 P HA 0.026 nan 4.420 nan 0.000 0.266 229 P C -0.981 176.389 177.300 0.116 0.000 1.195 229 P CA -0.142 63.051 63.100 0.155 0.000 0.768 229 P CB 0.358 32.097 31.700 0.065 0.000 0.838 230 W N 1.665 122.929 121.300 -0.060 0.000 2.578 230 W HA 0.426 5.082 4.660 -0.006 0.000 0.346 230 W C 0.215 176.640 176.519 -0.157 0.000 1.075 230 W CA -0.744 56.536 57.345 -0.108 0.000 1.233 230 W CB 0.507 29.922 29.460 -0.076 0.000 1.358 230 W HN 0.196 nan 8.180 nan 0.000 0.574 231 L N 2.855 123.996 121.223 -0.136 0.000 2.578 231 L HA 0.273 4.607 4.340 -0.010 0.000 0.279 231 L C 0.926 177.682 176.870 -0.190 0.000 1.227 231 L CA 0.793 55.386 54.840 -0.413 0.000 0.900 231 L CB -0.609 40.715 42.059 -1.225 0.000 1.144 231 L HN 0.619 nan 8.230 nan 0.000 0.496 232 G N 3.566 112.407 108.800 0.068 0.000 2.949 232 G HA2 0.697 4.650 3.960 -0.010 0.000 0.285 232 G HA3 0.697 4.650 3.960 -0.010 0.000 0.285 232 G C -2.833 172.331 174.900 0.440 0.000 1.395 232 G CA -0.729 44.562 45.100 0.318 0.000 0.901 232 G HN 0.438 nan 8.290 nan 0.000 0.519 233 P HA 0.279 nan 4.420 nan 0.000 0.276 233 P C -0.978 176.462 177.300 0.234 0.000 1.252 233 P CA -0.240 62.987 63.100 0.212 0.000 0.802 233 P CB 1.616 33.399 31.700 0.137 0.000 1.035 234 D N -0.533 119.968 120.400 0.168 0.000 2.341 234 D HA 0.050 4.684 4.640 -0.010 0.000 0.245 234 D C 1.555 177.917 176.300 0.104 0.000 1.106 234 D CA -0.559 53.528 54.000 0.145 0.000 0.905 234 D CB 0.886 41.737 40.800 0.085 0.000 1.202 234 D HN 0.143 nan 8.370 nan 0.000 0.426 235 V N 1.243 121.218 119.914 0.101 0.000 2.380 235 V HA -0.327 3.787 4.120 -0.010 0.000 0.251 235 V C 1.820 177.958 176.094 0.074 0.000 1.063 235 V CA 1.660 64.024 62.300 0.107 0.000 1.055 235 V CB -1.154 30.753 31.823 0.141 0.000 0.657 235 V HN 0.644 nan 8.190 nan 0.000 0.455 236 Q N 0.400 120.209 119.800 0.015 0.000 2.050 236 Q HA -0.176 4.158 4.340 -0.010 0.000 0.202 236 Q C 2.227 178.215 176.000 -0.021 0.000 0.980 236 Q CA 2.045 57.824 55.803 -0.040 0.000 0.840 236 Q CB -0.314 28.385 28.738 -0.066 0.000 0.898 236 Q HN 0.724 nan 8.270 nan 0.000 0.424 237 D N 0.495 120.903 120.400 0.013 0.000 2.123 237 D HA -0.125 4.509 4.640 -0.010 0.000 0.200 237 D C 1.965 178.297 176.300 0.054 0.000 0.976 237 D CA 0.627 54.644 54.000 0.029 0.000 0.831 237 D CB -0.125 40.700 40.800 0.042 0.000 0.974 237 D HN 0.099 nan 8.370 nan 0.000 0.469 238 L N 1.382 122.646 121.223 0.069 0.000 2.012 238 L HA -0.164 4.170 4.340 -0.010 0.000 0.210 238 L C 2.212 179.154 176.870 0.120 0.000 1.073 238 L CA 1.806 56.702 54.840 0.092 0.000 0.748 238 L CB -1.048 41.061 42.059 0.083 0.000 0.891 238 L HN -0.072 nan 8.230 nan 0.000 0.431 239 T N -0.438 114.150 114.554 0.058 0.000 2.652 239 T HA -0.261 4.082 4.350 -0.010 0.000 0.267 239 T C 2.003 176.695 174.700 -0.013 0.000 1.039 239 T CA 1.886 63.931 62.100 -0.093 0.000 1.153 239 T CB -0.289 68.387 68.868 -0.321 0.000 0.863 239 T HN 0.367 nan 8.240 nan 0.000 0.428 240 R N 0.748 121.250 120.500 0.003 0.000 2.073 240 R HA -0.135 4.198 4.340 -0.010 0.000 0.234 240 R C 2.298 178.717 176.300 0.200 0.000 1.134 240 R CA 1.984 58.136 56.100 0.087 0.000 0.952 240 R CB -0.416 29.901 30.300 0.030 0.000 0.850 240 R HN 0.337 nan 8.270 nan 0.000 0.433 241 D N 0.174 120.664 120.400 0.151 0.000 2.104 241 D HA -0.179 4.455 4.640 -0.010 0.000 0.194 241 D C 1.983 178.400 176.300 0.195 0.000 0.994 241 D CA 1.415 55.502 54.000 0.145 0.000 0.830 241 D CB -0.098 40.766 40.800 0.107 0.000 0.959 241 D HN 0.283 nan 8.370 nan 0.000 0.452 242 L N -0.647 120.742 121.223 0.278 0.000 2.083 242 L HA -0.115 4.218 4.340 -0.010 0.000 0.209 242 L C 2.311 179.445 176.870 0.441 0.000 1.083 242 L CA 0.860 55.928 54.840 0.380 0.000 0.752 242 L CB -0.500 41.845 42.059 0.477 0.000 0.899 242 L HN 0.135 nan 8.230 nan 0.000 0.433 243 F N 1.140 121.325 119.950 0.391 0.000 2.113 243 F HA -0.182 4.339 4.527 -0.010 0.000 0.297 243 F C 2.365 178.231 175.800 0.110 0.000 1.103 243 F CA 1.525 59.713 58.000 0.313 0.000 1.248 243 F CB -0.134 39.055 39.000 0.315 0.000 0.999 243 F HN 0.024 nan 8.300 nan 0.000 0.475 244 E N -0.302 119.951 120.200 0.088 0.000 2.333 244 E HA -0.248 4.095 4.350 -0.010 0.000 0.198 244 E C 1.895 178.415 176.600 -0.133 0.000 1.007 244 E CA 1.204 57.571 56.400 -0.054 0.000 0.845 244 E CB -0.199 29.549 29.700 0.081 0.000 0.766 244 E HN 0.723 nan 8.360 nan 0.000 0.507 245 Q N -0.288 119.452 119.800 -0.101 0.000 2.392 245 Q HA 0.095 4.429 4.340 -0.010 0.000 0.219 245 Q C 1.323 177.204 176.000 -0.200 0.000 0.895 245 Q CA 0.343 56.081 55.803 -0.108 0.000 0.929 245 Q CB 0.522 29.243 28.738 -0.029 0.000 1.077 245 Q HN -0.035 nan 8.270 nan 0.000 0.532 246 K N -0.311 119.889 120.400 -0.332 0.000 2.558 246 K HA 0.200 4.514 4.320 -0.010 0.000 0.215 246 K C 0.251 176.444 176.600 -0.679 0.000 1.298 246 K CA 0.314 56.288 56.287 -0.523 0.000 1.008 246 K CB 1.653 33.726 32.500 -0.711 0.000 1.073 246 K HN 0.274 nan 8.250 nan 0.000 0.606 247 G N 2.560 110.942 108.800 -0.696 0.000 2.323 247 G HA2 -0.297 3.657 3.960 -0.010 0.000 0.292 247 G HA3 -0.297 3.657 3.960 -0.010 0.000 0.292 247 G C -0.208 174.541 174.900 -0.253 0.000 1.040 247 G CA 0.160 44.807 45.100 -0.756 0.000 0.942 247 G HN 0.198 nan 8.290 nan 0.000 0.506 248 Y N -0.736 119.607 120.300 0.072 0.000 2.788 248 Y HA 0.179 4.722 4.550 -0.012 0.000 0.341 248 Y C 1.907 177.936 175.900 0.216 0.000 1.258 248 Y CA 0.972 59.082 58.100 0.018 0.000 1.503 248 Y CB 0.478 38.737 38.460 -0.336 0.000 1.325 248 Y HN 0.397 nan 8.280 nan 0.000 0.614 249 Q N 1.257 121.203 119.800 0.245 0.000 2.356 249 Q HA 0.447 4.781 4.340 -0.010 0.000 0.205 249 Q C -0.256 175.864 176.000 0.201 0.000 0.901 249 Q CA 0.354 56.292 55.803 0.226 0.000 0.938 249 Q CB 0.647 29.468 28.738 0.139 0.000 1.081 249 Q HN 0.640 nan 8.270 nan 0.000 0.517 250 A N 0.363 123.259 122.820 0.126 0.000 2.589 250 A HA 0.679 4.993 4.320 -0.010 0.000 0.296 250 A C -1.813 175.740 177.584 -0.052 0.000 1.062 250 A CA -0.570 51.558 52.037 0.153 0.000 0.686 250 A CB 1.009 20.105 19.000 0.159 0.000 1.282 250 A HN 0.118 nan 8.150 nan 0.000 0.404 251 F N 0.873 120.846 119.950 0.038 0.000 2.529 251 F HA 0.586 5.110 4.527 -0.006 0.000 0.320 251 F C -0.064 175.622 175.800 -0.191 0.000 1.118 251 F CA -0.671 57.244 58.000 -0.142 0.000 0.915 251 F CB 2.553 41.464 39.000 -0.148 0.000 1.161 251 F HN 0.319 nan 8.300 nan 0.000 0.445 252 V N 4.042 123.846 119.914 -0.182 0.000 2.384 252 V HA 0.336 4.450 4.120 -0.010 0.000 0.287 252 V C -1.054 174.881 176.094 -0.265 0.000 1.020 252 V CA -0.987 61.247 62.300 -0.110 0.000 0.850 252 V CB 0.893 32.710 31.823 -0.011 0.000 0.987 252 V HN 0.502 nan 8.190 nan 0.000 0.436 253 Y N 3.276 123.542 120.300 -0.058 0.000 2.331 253 Y HA 0.575 5.119 4.550 -0.011 0.000 0.338 253 Y C 0.148 176.019 175.900 -0.048 0.000 0.992 253 Y CA -0.834 57.242 58.100 -0.040 0.000 1.121 253 Y CB 1.898 40.344 38.460 -0.023 0.000 1.184 253 Y HN 0.335 nan 8.280 nan 0.000 0.469 254 V N 6.395 126.291 119.914 -0.030 0.000 2.289 254 V HA 0.274 4.388 4.120 -0.010 0.000 0.272 254 V C -2.392 173.506 176.094 -0.327 0.000 1.026 254 V CA -1.889 60.230 62.300 -0.302 0.000 0.807 254 V CB 1.314 32.863 31.823 -0.456 0.000 1.044 254 V HN 0.570 nan 8.190 nan 0.000 0.443 255 P HA 0.092 nan 4.420 nan 0.000 0.226 255 P C 1.177 178.498 177.300 0.035 0.000 1.783 255 P CA 0.316 63.476 63.100 0.100 0.000 0.980 255 P CB 0.766 32.656 31.700 0.315 0.000 1.967 256 V N 1.921 121.643 119.914 -0.319 0.000 2.527 256 V HA -0.238 3.876 4.120 -0.010 0.000 0.255 256 V C 2.120 178.297 176.094 0.140 0.000 1.081 256 V CA 2.812 64.940 62.300 -0.287 0.000 1.092 256 V CB -1.098 30.493 31.823 -0.386 0.000 0.673 256 V HN 0.444 nan 8.190 nan 0.000 0.470 257 G N -1.464 107.383 108.800 0.079 0.000 2.471 257 G HA2 -0.068 3.886 3.960 -0.010 0.000 0.219 257 G HA3 -0.068 3.886 3.960 -0.010 0.000 0.219 257 G C 0.376 175.126 174.900 -0.250 0.000 1.125 257 G CA 0.206 45.282 45.100 -0.039 0.000 0.775 257 G HN 0.517 nan 8.290 nan 0.000 0.548 258 F N -1.124 118.972 119.950 0.243 0.000 2.470 258 F HA 0.451 4.972 4.527 -0.010 0.000 0.329 258 F C 0.880 176.835 175.800 0.259 0.000 1.072 258 F CA -1.062 57.080 58.000 0.238 0.000 0.989 258 F CB 2.137 41.255 39.000 0.197 0.000 1.193 258 F HN -0.118 nan 8.300 nan 0.000 0.481 259 V N -1.446 118.684 119.914 0.359 0.000 3.477 259 V HA 0.768 4.882 4.120 -0.010 0.000 0.297 259 V C 0.188 176.284 176.094 0.004 0.000 1.433 259 V CA 0.361 62.764 62.300 0.172 0.000 1.052 259 V CB -0.317 31.645 31.823 0.230 0.000 0.895 259 V HN 0.765 nan 8.190 nan 0.000 0.438 260 A N -0.277 122.535 122.820 -0.014 0.000 2.564 260 A HA 0.755 5.069 4.320 -0.010 0.000 0.288 260 A C -1.466 175.994 177.584 -0.207 0.000 1.164 260 A CA -0.422 51.486 52.037 -0.215 0.000 0.712 260 A CB 1.148 19.838 19.000 -0.516 0.000 1.303 260 A HN 0.114 nan 8.150 nan 0.000 0.418 261 D N 1.529 121.836 120.400 -0.156 0.000 2.551 261 D HA 0.364 4.998 4.640 -0.010 0.000 0.223 261 D C 0.093 176.458 176.300 0.108 0.000 1.144 261 D CA 0.829 54.829 54.000 -0.000 0.000 1.025 261 D CB -0.569 40.264 40.800 0.056 0.000 1.085 261 D HN 0.533 nan 8.370 nan 0.000 0.506 262 H N -0.458 118.664 119.070 0.086 0.000 2.810 262 H HA 0.223 4.773 4.556 -0.011 0.000 0.316 262 H C 0.992 176.342 175.328 0.037 0.000 1.426 262 H CA -1.208 54.894 56.048 0.090 0.000 1.413 262 H CB 1.468 31.302 29.762 0.121 0.000 1.874 262 H HN 0.016 nan 8.280 nan 0.000 0.737 263 L N 0.696 122.031 121.223 0.186 0.000 2.191 263 L HA -0.129 4.205 4.340 -0.010 0.000 0.212 263 L C 1.235 178.092 176.870 -0.022 0.000 1.103 263 L CA 1.712 56.556 54.840 0.008 0.000 0.769 263 L CB -0.288 41.693 42.059 -0.131 0.000 0.908 263 L HN 0.580 nan 8.230 nan 0.000 0.438 264 E N -1.602 118.541 120.200 -0.095 0.000 2.476 264 E HA 0.011 4.355 4.350 -0.010 0.000 0.191 264 E C 1.346 177.667 176.600 -0.464 0.000 1.064 264 E CA 0.273 56.489 56.400 -0.308 0.000 0.866 264 E CB 0.464 29.886 29.700 -0.464 0.000 0.952 264 E HN 0.432 nan 8.360 nan 0.000 0.492 265 V N -0.066 119.696 119.914 -0.252 0.000 3.102 265 V HA -0.034 4.080 4.120 -0.010 0.000 0.225 265 V C 1.854 177.928 176.094 -0.033 0.000 1.301 265 V CA 0.072 62.279 62.300 -0.155 0.000 1.308 265 V CB 0.051 31.827 31.823 -0.079 0.000 1.129 265 V HN 0.165 nan 8.190 nan 0.000 0.502 266 L N -0.996 120.238 121.223 0.019 0.000 2.265 266 L HA -0.153 4.181 4.340 -0.010 0.000 0.215 266 L C 2.123 179.038 176.870 0.075 0.000 1.117 266 L CA 2.070 56.945 54.840 0.057 0.000 0.782 266 L CB -0.307 41.803 42.059 0.086 0.000 0.914 266 L HN 0.482 nan 8.230 nan 0.000 0.441 267 Y N -0.418 119.834 120.300 -0.080 0.000 2.678 267 Y HA 0.011 4.554 4.550 -0.012 0.000 0.274 267 Y C 2.093 177.966 175.900 -0.046 0.000 1.114 267 Y CA 0.255 58.318 58.100 -0.063 0.000 1.274 267 Y CB 0.324 38.702 38.460 -0.136 0.000 1.438 267 Y HN 0.003 nan 8.280 nan 0.000 0.493 268 D N 0.040 120.454 120.400 0.022 0.000 2.309 268 D HA -0.127 4.507 4.640 -0.010 0.000 0.212 268 D C 1.044 177.242 176.300 -0.171 0.000 0.968 268 D CA 1.042 55.000 54.000 -0.070 0.000 0.882 268 D CB 0.114 40.867 40.800 -0.078 0.000 0.918 268 D HN 0.423 nan 8.370 nan 0.000 0.503 269 N N -0.018 118.575 118.700 -0.178 0.000 2.765 269 N HA -0.053 4.680 4.740 -0.010 0.000 0.230 269 N C 1.033 176.361 175.510 -0.303 0.000 1.022 269 N CA 0.244 53.162 53.050 -0.221 0.000 1.106 269 N CB -0.158 38.281 38.487 -0.080 0.000 1.527 269 N HN -0.089 nan 8.380 nan 0.000 0.507 270 D N 0.161 120.455 120.400 -0.177 0.000 2.271 270 D HA -0.155 4.478 4.640 -0.010 0.000 0.207 270 D C 1.256 177.281 176.300 -0.458 0.000 0.983 270 D CA 1.098 54.925 54.000 -0.288 0.000 0.878 270 D CB 0.067 40.827 40.800 -0.066 0.000 0.920 270 D HN 0.390 nan 8.370 nan 0.000 0.479 271 Y N 0.404 120.365 120.300 -0.566 0.000 2.624 271 Y HA 0.163 4.704 4.550 -0.015 0.000 0.260 271 Y C 1.932 177.474 175.900 -0.596 0.000 1.090 271 Y CA 0.494 58.201 58.100 -0.655 0.000 1.347 271 Y CB -0.011 37.836 38.460 -1.021 0.000 1.349 271 Y HN -0.228 nan 8.280 nan 0.000 0.502 272 E N -0.170 119.554 120.200 -0.793 0.000 2.070 272 E HA -0.262 4.082 4.350 -0.010 0.000 0.197 272 E C 2.176 178.428 176.600 -0.580 0.000 1.004 272 E CA 1.823 57.823 56.400 -0.666 0.000 0.805 272 E CB -0.426 29.096 29.700 -0.296 0.000 0.744 272 E HN 0.467 nan 8.360 nan 0.000 0.451 273 C N 0.656 119.631 119.300 -0.542 0.000 2.457 273 C HA -0.046 4.408 4.460 -0.010 0.000 0.278 273 C C 2.563 177.216 174.990 -0.561 0.000 1.309 273 C CA 0.590 59.294 59.018 -0.523 0.000 1.735 273 C CB -0.508 26.792 27.740 -0.733 0.000 1.992 273 C HN 0.340 nan 8.230 nan 0.000 0.493 274 K N 1.383 121.294 120.400 -0.815 0.000 2.147 274 K HA -0.092 4.221 4.320 -0.010 0.000 0.205 274 K C 1.651 177.915 176.600 -0.560 0.000 1.049 274 K CA 1.459 57.244 56.287 -0.837 0.000 0.936 274 K CB -0.511 31.383 32.500 -1.010 0.000 0.722 274 K HN 0.308 nan 8.250 nan 0.000 0.446 275 V N -0.082 119.451 119.914 -0.635 0.000 2.295 275 V HA -0.238 3.876 4.120 -0.010 0.000 0.246 275 V C 2.245 178.120 176.094 -0.364 0.000 1.049 275 V CA 1.809 63.795 62.300 -0.523 0.000 1.024 275 V CB -0.332 31.109 31.823 -0.638 0.000 0.648 275 V HN 0.175 nan 8.190 nan 0.000 0.447 276 V N 0.855 120.557 119.914 -0.354 0.000 2.295 276 V HA -0.265 3.849 4.120 -0.010 0.000 0.246 276 V C 2.823 178.738 176.094 -0.298 0.000 1.049 276 V CA 2.570 64.695 62.300 -0.290 0.000 1.024 276 V CB -1.426 30.233 31.823 -0.272 0.000 0.648 276 V HN 0.828 nan 8.190 nan 0.000 0.447 277 T N -2.026 112.361 114.554 -0.279 0.000 2.788 277 T HA -0.248 4.096 4.350 -0.010 0.000 0.268 277 T C 1.587 176.173 174.700 -0.190 0.000 1.044 277 T CA 1.768 63.742 62.100 -0.211 0.000 1.139 277 T CB -0.520 68.341 68.868 -0.012 0.000 0.867 277 T HN 0.371 nan 8.240 nan 0.000 0.454 278 D N 1.326 121.604 120.400 -0.204 0.000 2.144 278 D HA -0.038 4.596 4.640 -0.010 0.000 0.199 278 D C 1.904 178.104 176.300 -0.168 0.000 0.984 278 D CA 1.077 54.974 54.000 -0.172 0.000 0.834 278 D CB -0.603 40.083 40.800 -0.190 0.000 0.955 278 D HN 0.496 nan 8.370 nan 0.000 0.465 279 D N -0.235 120.046 120.400 -0.198 0.000 2.144 279 D HA -0.079 4.555 4.640 -0.010 0.000 0.200 279 D C 1.988 178.166 176.300 -0.203 0.000 0.978 279 D CA 0.691 54.586 54.000 -0.176 0.000 0.833 279 D CB 0.012 40.708 40.800 -0.174 0.000 0.961 279 D HN 0.389 nan 8.370 nan 0.000 0.470 280 I N -4.367 116.011 120.570 -0.321 0.000 3.578 280 I HA 0.352 4.516 4.170 -0.010 0.000 0.295 280 I C 1.335 177.223 176.117 -0.383 0.000 1.280 280 I CA 0.570 61.551 61.300 -0.531 0.000 1.347 280 I CB -0.067 37.232 38.000 -1.169 0.000 1.051 280 I HN 0.097 nan 8.210 nan 0.000 0.460 281 G N 1.723 110.398 108.800 -0.209 0.000 2.142 281 G HA2 -0.119 3.834 3.960 -0.010 0.000 0.225 281 G HA3 -0.119 3.834 3.960 -0.010 0.000 0.225 281 G C 0.147 175.030 174.900 -0.029 0.000 1.015 281 G CA 0.027 45.075 45.100 -0.086 0.000 0.716 281 G HN 0.924 nan 8.290 nan 0.000 0.508 282 A N -0.326 122.471 122.820 -0.039 0.000 2.311 282 A HA 0.896 5.210 4.320 -0.010 0.000 0.334 282 A C 0.613 178.248 177.584 0.084 0.000 1.139 282 A CA 0.366 52.462 52.037 0.099 0.000 0.830 282 A CB 1.134 20.293 19.000 0.265 0.000 1.234 282 A HN 1.026 nan 8.150 nan 0.000 0.483 283 S N 0.134 115.893 115.700 0.099 0.000 2.565 283 S HA 0.371 4.835 4.470 -0.010 0.000 0.276 283 S C -0.784 173.790 174.600 -0.044 0.000 1.326 283 S CA 0.070 58.250 58.200 -0.032 0.000 1.045 283 S CB 0.310 63.483 63.200 -0.045 0.000 0.918 283 S HN 0.545 nan 8.310 nan 0.000 0.505 284 Y N 2.808 122.912 120.300 -0.327 0.000 2.330 284 Y HA 0.555 5.100 4.550 -0.008 0.000 0.336 284 Y C -1.456 174.176 175.900 -0.446 0.000 1.036 284 Y CA -0.797 57.184 58.100 -0.199 0.000 1.125 284 Y CB 0.579 38.947 38.460 -0.152 0.000 1.194 284 Y HN 0.599 nan 8.280 nan 0.000 0.469 285 Y N 5.112 125.076 120.300 -0.560 0.000 2.492 285 Y HA 0.615 5.159 4.550 -0.008 0.000 0.346 285 Y C -0.580 175.032 175.900 -0.479 0.000 0.997 285 Y CA -1.248 56.620 58.100 -0.387 0.000 1.025 285 Y CB 1.854 40.205 38.460 -0.181 0.000 1.263 285 Y HN 0.466 nan 8.280 nan 0.000 0.454 286 R N 3.493 123.953 120.500 -0.066 0.000 2.605 286 R HA 0.402 4.736 4.340 -0.010 0.000 0.291 286 R C -3.371 173.036 176.300 0.178 0.000 1.226 286 R CA -1.825 54.312 56.100 0.062 0.000 0.981 286 R CB 1.548 31.898 30.300 0.084 0.000 1.215 286 R HN 0.475 nan 8.270 nan 0.000 0.428 287 P HA 0.044 nan 4.420 nan 0.000 0.268 287 P C -0.519 176.921 177.300 0.233 0.000 1.208 287 P CA -0.258 62.975 63.100 0.223 0.000 0.777 287 P CB 0.608 32.486 31.700 0.296 0.000 0.875 288 E N 1.933 122.196 120.200 0.105 0.000 2.529 288 E HA -0.008 4.336 4.350 -0.010 0.000 0.259 288 E C -0.050 176.607 176.600 0.095 0.000 0.966 288 E CA 0.322 56.779 56.400 0.094 0.000 0.937 288 E CB 0.118 29.848 29.700 0.050 0.000 0.923 288 E HN 0.202 nan 8.360 nan 0.000 0.468 289 M N 5.893 125.579 119.600 0.144 0.000 2.226 289 M HA 0.124 4.597 4.480 -0.010 0.000 0.324 289 M C -1.565 174.686 176.300 -0.082 0.000 1.112 289 M CA -2.273 53.113 55.300 0.144 0.000 1.176 289 M CB -0.396 32.296 32.600 0.153 0.000 1.430 289 M HN 0.355 nan 8.290 nan 0.000 0.462 290 P HA -0.188 nan 4.420 nan 0.000 0.214 290 P C 0.264 177.297 177.300 -0.445 0.000 1.163 290 P CA 1.258 63.831 63.100 -0.878 0.000 0.889 290 P CB 0.161 30.859 31.700 -1.670 0.000 0.790 291 N N -2.308 116.212 118.700 -0.299 0.000 1.192 291 N HA -0.257 4.477 4.740 -0.010 0.000 0.127 291 N C 0.596 176.135 175.510 0.048 0.000 0.811 291 N CA 1.828 54.829 53.050 -0.082 0.000 0.897 291 N CB -1.811 36.656 38.487 -0.034 0.000 1.110 291 N HN 0.205 nan 8.380 nan 0.000 0.573 292 A N 0.963 123.823 122.820 0.068 0.000 2.630 292 A HA 0.193 4.507 4.320 -0.010 0.000 0.290 292 A C 0.232 177.858 177.584 0.070 0.000 1.267 292 A CA -0.122 51.981 52.037 0.109 0.000 0.950 292 A CB 0.070 19.116 19.000 0.075 0.000 1.144 292 A HN 0.323 nan 8.150 nan 0.000 0.527 293 K N 0.817 121.249 120.400 0.054 0.000 2.436 293 K HA 0.123 4.437 4.320 -0.010 0.000 0.275 293 K C -1.806 174.805 176.600 0.018 0.000 0.999 293 K CA -1.349 54.956 56.287 0.030 0.000 0.980 293 K CB 0.680 33.198 32.500 0.030 0.000 0.919 293 K HN -0.026 nan 8.250 nan 0.000 0.484 294 P HA -0.267 nan 4.420 nan 0.000 0.218 294 P C 1.047 178.294 177.300 -0.088 0.000 1.154 294 P CA 1.392 64.433 63.100 -0.099 0.000 0.872 294 P CB 0.215 31.868 31.700 -0.077 0.000 0.790 295 E N -1.869 118.337 120.200 0.008 0.000 2.058 295 E HA -0.222 4.122 4.350 -0.010 0.000 0.194 295 E C 1.828 178.470 176.600 0.070 0.000 0.997 295 E CA 0.929 57.368 56.400 0.064 0.000 0.801 295 E CB -0.484 29.322 29.700 0.176 0.000 0.746 295 E HN 0.112 nan 8.360 nan 0.000 0.450 296 F N 1.300 121.154 119.950 -0.159 0.000 2.146 296 F HA -0.154 4.368 4.527 -0.009 0.000 0.298 296 F C 1.944 177.647 175.800 -0.162 0.000 1.096 296 F CA 0.925 58.802 58.000 -0.205 0.000 1.275 296 F CB -0.158 38.645 39.000 -0.329 0.000 1.008 296 F HN 0.041 nan 8.300 nan 0.000 0.480 297 I N 0.484 120.906 120.570 -0.245 0.000 2.286 297 I HA -0.269 3.895 4.170 -0.010 0.000 0.248 297 I C 2.095 178.047 176.117 -0.276 0.000 1.115 297 I CA 1.748 62.838 61.300 -0.349 0.000 1.392 297 I CB -1.517 36.333 38.000 -0.250 0.000 1.065 297 I HN 0.204 nan 8.210 nan 0.000 0.418 298 D N 0.852 121.127 120.400 -0.208 0.000 2.144 298 D HA -0.084 4.550 4.640 -0.010 0.000 0.200 298 D C 2.228 178.496 176.300 -0.055 0.000 0.978 298 D CA 1.346 55.346 54.000 -0.000 0.000 0.833 298 D CB 0.230 41.056 40.800 0.043 0.000 0.961 298 D HN 0.241 nan 8.370 nan 0.000 0.470 299 A N 0.359 123.108 122.820 -0.118 0.000 1.883 299 A HA -0.128 4.186 4.320 -0.010 0.000 0.217 299 A C 2.407 179.807 177.584 -0.307 0.000 1.186 299 A CA 1.216 53.188 52.037 -0.109 0.000 0.624 299 A CB -0.946 18.070 19.000 0.026 0.000 0.822 299 A HN 0.361 nan 8.150 nan 0.000 0.444 300 L N -0.900 119.976 121.223 -0.579 0.000 2.083 300 L HA -0.217 4.117 4.340 -0.010 0.000 0.209 300 L C 3.110 179.712 176.870 -0.446 0.000 1.083 300 L CA 1.105 55.512 54.840 -0.722 0.000 0.752 300 L CB -0.686 40.832 42.059 -0.901 0.000 0.899 300 L HN 0.479 nan 8.230 nan 0.000 0.433 301 A N -0.308 122.339 122.820 -0.289 0.000 1.902 301 A HA -0.194 4.120 4.320 -0.010 0.000 0.217 301 A C 2.356 179.826 177.584 -0.191 0.000 1.181 301 A CA 2.306 54.214 52.037 -0.216 0.000 0.623 301 A CB -0.857 18.097 19.000 -0.077 0.000 0.818 301 A HN 0.373 nan 8.150 nan 0.000 0.443 302 T N -0.258 114.212 114.554 -0.140 0.000 2.746 302 T HA -0.113 4.230 4.350 -0.010 0.000 0.267 302 T C 1.886 176.524 174.700 -0.104 0.000 1.039 302 T CA 1.525 63.570 62.100 -0.092 0.000 1.142 302 T CB -0.432 68.410 68.868 -0.044 0.000 0.866 302 T HN 0.166 nan 8.240 nan 0.000 0.444 303 V N 1.265 121.081 119.914 -0.163 0.000 2.287 303 V HA -0.167 3.946 4.120 -0.010 0.000 0.248 303 V C 2.656 178.668 176.094 -0.137 0.000 1.053 303 V CA 1.458 63.666 62.300 -0.153 0.000 1.027 303 V CB -0.771 30.866 31.823 -0.309 0.000 0.646 303 V HN 0.318 nan 8.190 nan 0.000 0.447 304 V N -0.375 119.418 119.914 -0.202 0.000 2.295 304 V HA -0.243 3.871 4.120 -0.010 0.000 0.246 304 V C 2.301 178.337 176.094 -0.098 0.000 1.049 304 V CA 1.960 64.155 62.300 -0.176 0.000 1.024 304 V CB -0.528 31.112 31.823 -0.305 0.000 0.648 304 V HN 0.433 nan 8.190 nan 0.000 0.447 305 L N -0.589 120.577 121.223 -0.096 0.000 2.083 305 L HA -0.188 4.146 4.340 -0.010 0.000 0.209 305 L C 2.606 179.472 176.870 -0.006 0.000 1.083 305 L CA 1.642 56.467 54.840 -0.025 0.000 0.752 305 L CB -0.590 41.451 42.059 -0.029 0.000 0.899 305 L HN 0.304 nan 8.230 nan 0.000 0.433 306 K N 0.069 120.458 120.400 -0.019 0.000 2.097 306 K HA -0.226 4.087 4.320 -0.010 0.000 0.206 306 K C 2.132 178.738 176.600 0.010 0.000 1.049 306 K CA 1.164 57.451 56.287 -0.001 0.000 0.933 306 K CB -0.069 32.431 32.500 -0.001 0.000 0.717 306 K HN -0.043 nan 8.250 nan 0.000 0.442 307 K N 1.399 121.803 120.400 0.008 0.000 2.209 307 K HA -0.067 4.247 4.320 -0.010 0.000 0.204 307 K C 1.331 177.950 176.600 0.031 0.000 1.048 307 K CA 1.153 57.454 56.287 0.023 0.000 0.940 307 K CB 0.020 32.534 32.500 0.023 0.000 0.729 307 K HN 0.079 nan 8.250 nan 0.000 0.451 308 L N -0.806 120.437 121.223 0.034 0.000 2.628 308 L HA 0.260 4.594 4.340 -0.010 0.000 0.229 308 L C 0.882 177.773 176.870 0.035 0.000 1.137 308 L CA 0.217 55.085 54.840 0.047 0.000 0.909 308 L CB 0.004 42.112 42.059 0.081 0.000 1.137 308 L HN 0.419 nan 8.230 nan 0.000 0.470 309 G N 0.388 109.203 108.800 0.025 0.000 2.179 309 G HA2 -0.246 3.708 3.960 -0.010 0.000 0.257 309 G HA3 -0.246 3.708 3.960 -0.010 0.000 0.257 309 G C 0.430 175.340 174.900 0.017 0.000 1.010 309 G CA 0.046 45.157 45.100 0.019 0.000 0.736 309 G HN 0.226 nan 8.290 nan 0.000 0.513 310 R N 0.000 120.512 120.500 0.020 0.000 2.786 310 R HA 0.000 4.334 4.340 -0.010 0.000 0.208 310 R CA 0.000 56.111 56.100 0.017 0.000 0.921 310 R CB 0.000 30.318 30.300 0.031 0.000 0.687 310 R HN 0.000 nan 8.270 nan 0.000 0.535