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 2h1w_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 AASLPEKIKE 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 2.008 122.474 120.500 -0.057 0.000 2.308 3 R HA 0.472 4.364 4.340 -0.747 0.000 0.305 3 R C -0.115 176.131 176.300 -0.091 0.000 1.053 3 R CA -0.437 55.615 56.100 -0.080 0.000 0.957 3 R CB 1.032 31.278 30.300 -0.089 0.000 1.022 3 R HN 0.319 nan 8.270 nan 0.000 0.461 4 K N 2.169 122.501 120.400 -0.113 0.000 2.202 4 K HA 0.048 3.920 4.320 -0.747 0.000 0.264 4 K C -0.352 176.157 176.600 -0.151 0.000 1.010 4 K CA -0.308 55.911 56.287 -0.114 0.000 0.940 4 K CB 0.739 33.171 32.500 -0.113 0.000 0.983 4 K HN 0.157 nan 8.250 nan 0.000 0.475 5 K N 3.303 123.634 120.400 -0.115 0.000 2.159 5 K HA 0.370 4.241 4.320 -0.747 0.000 0.266 5 K C -1.080 175.456 176.600 -0.106 0.000 0.975 5 K CA -0.137 56.086 56.287 -0.108 0.000 0.865 5 K CB 0.976 33.444 32.500 -0.053 0.000 1.087 5 K HN 0.580 nan 8.250 nan 0.000 0.446 6 M N 2.638 122.172 119.600 -0.110 0.000 2.322 6 M HA 0.322 4.354 4.480 -0.747 0.000 0.285 6 M C -0.417 175.973 176.300 0.149 0.000 1.119 6 M CA -0.902 54.383 55.300 -0.025 0.000 0.953 6 M CB 2.278 34.804 32.600 -0.123 0.000 1.701 6 M HN 0.833 nan 8.290 nan 0.000 0.479 7 G N 2.042 110.959 108.800 0.194 0.000 2.467 7 G HA2 0.513 4.025 3.960 -0.747 0.000 0.257 7 G HA3 0.513 4.025 3.960 -0.747 0.000 0.257 7 G C -1.435 173.670 174.900 0.341 0.000 1.227 7 G CA -0.358 44.939 45.100 0.327 0.000 0.835 7 G HN 0.549 nan 8.290 nan 0.000 0.556 8 L N 2.448 123.895 121.223 0.374 0.000 2.345 8 L HA 0.507 4.398 4.340 -0.747 0.000 0.274 8 L C -0.766 176.234 176.870 0.216 0.000 0.999 8 L CA -0.970 54.000 54.840 0.217 0.000 0.849 8 L CB 1.538 43.648 42.059 0.086 0.000 1.220 8 L HN 0.365 nan 8.230 nan 0.000 0.422 9 L N 6.529 127.850 121.223 0.163 0.000 2.268 9 L HA 0.480 4.372 4.340 -0.747 0.000 0.289 9 L C -0.878 176.060 176.870 0.114 0.000 1.064 9 L CA 0.086 55.019 54.840 0.155 0.000 0.824 9 L CB 1.075 43.205 42.059 0.118 0.000 1.202 9 L HN 0.403 nan 8.230 nan 0.000 0.433 10 V N 7.104 127.088 119.914 0.116 0.000 2.350 10 V HA 0.416 4.088 4.120 -0.747 0.000 0.276 10 V C 0.304 176.484 176.094 0.143 0.000 1.028 10 V CA -0.257 62.104 62.300 0.101 0.000 0.860 10 V CB 1.196 33.062 31.823 0.071 0.000 0.990 10 V HN 0.746 nan 8.190 nan 0.000 0.453 11 M N 4.637 124.350 119.600 0.188 0.000 2.364 11 M HA 0.816 4.847 4.480 -0.747 0.000 0.334 11 M C -0.204 176.300 176.300 0.340 0.000 1.107 11 M CA -0.286 55.160 55.300 0.244 0.000 0.988 11 M CB 2.115 34.901 32.600 0.310 0.000 1.673 11 M HN 0.666 nan 8.290 nan 0.000 0.441 12 A N 1.274 124.294 122.820 0.332 0.000 2.527 12 A HA 0.498 4.370 4.320 -0.747 0.000 0.293 12 A C -0.461 177.406 177.584 0.472 0.000 1.117 12 A CA -0.641 51.648 52.037 0.419 0.000 0.723 12 A CB 0.624 19.824 19.000 0.333 0.000 1.313 12 A HN 0.908 nan 8.150 nan 0.000 0.411 13 Y N 1.287 121.841 120.300 0.425 0.000 2.128 13 Y HA 0.243 4.335 4.550 -0.763 0.000 0.284 13 Y C 1.277 177.360 175.900 0.303 0.000 1.154 13 Y CA 2.346 60.715 58.100 0.448 0.000 1.149 13 Y CB -0.100 38.619 38.460 0.431 0.000 0.976 13 Y HN 1.736 nan 8.280 nan 0.000 0.505 14 G N -0.821 108.172 108.800 0.322 0.000 2.576 14 G HA2 0.178 3.690 3.960 -0.747 0.000 0.686 14 G HA3 0.178 3.690 3.960 -0.747 0.000 0.686 14 G C -1.048 173.775 174.900 -0.129 0.000 1.242 14 G CA -0.376 44.760 45.100 0.060 0.000 0.819 14 G HN 0.376 nan 8.290 nan 0.000 0.655 15 T N 2.730 116.992 114.554 -0.486 0.000 2.956 15 T HA 0.777 4.678 4.350 -0.747 0.000 0.312 15 T C -2.540 171.557 174.700 -1.006 0.000 1.151 15 T CA -0.471 61.157 62.100 -0.788 0.000 1.024 15 T CB 2.301 70.811 68.868 -0.596 0.000 1.140 15 T HN 0.613 nan 8.240 nan 0.000 0.473 16 P HA 0.122 nan 4.420 nan 0.000 0.271 16 P C -0.303 176.512 177.300 -0.808 0.000 1.238 16 P CA 0.060 62.628 63.100 -0.887 0.000 0.794 16 P CB 0.723 32.039 31.700 -0.640 0.000 0.959 17 Y N -0.859 119.309 120.300 -0.219 0.000 2.462 17 Y HA 0.195 4.299 4.550 -0.742 0.000 0.253 17 Y C 1.166 176.986 175.900 -0.135 0.000 1.095 17 Y CA 0.406 58.412 58.100 -0.156 0.000 1.283 17 Y CB 0.312 38.702 38.460 -0.118 0.000 1.138 17 Y HN 0.341 nan 8.280 nan 0.000 0.522 18 K N -0.778 119.596 120.400 -0.043 0.000 2.562 18 K HA 0.216 4.088 4.320 -0.747 0.000 0.267 18 K C 0.106 176.655 176.600 -0.085 0.000 0.938 18 K CA -0.700 55.558 56.287 -0.048 0.000 0.840 18 K CB 1.465 33.968 32.500 0.004 0.000 1.390 18 K HN -0.058 nan 8.250 nan 0.000 0.428 19 E N 0.789 120.943 120.200 -0.077 0.000 2.370 19 E HA -0.261 3.641 4.350 -0.747 0.000 0.205 19 E C 0.236 176.826 176.600 -0.017 0.000 1.037 19 E CA 1.832 58.198 56.400 -0.056 0.000 0.845 19 E CB 0.199 29.887 29.700 -0.020 0.000 0.753 19 E HN 0.604 nan 8.360 nan 0.000 0.507 20 E N -0.188 120.007 120.200 -0.009 0.000 2.478 20 E HA -0.034 3.868 4.350 -0.747 0.000 0.194 20 E C 0.569 177.187 176.600 0.030 0.000 1.045 20 E CA 0.434 56.844 56.400 0.016 0.000 0.868 20 E CB 0.433 30.144 29.700 0.018 0.000 0.885 20 E HN 0.232 nan 8.360 nan 0.000 0.505 21 D N -0.560 119.846 120.400 0.009 0.000 2.379 21 D HA 0.057 4.249 4.640 -0.747 0.000 0.208 21 D C 1.293 177.644 176.300 0.085 0.000 1.065 21 D CA 0.016 54.034 54.000 0.029 0.000 0.848 21 D CB 0.328 41.109 40.800 -0.031 0.000 0.949 21 D HN 0.102 nan 8.370 nan 0.000 0.509 22 I N 1.806 122.432 120.570 0.095 0.000 2.118 22 I HA -0.277 3.445 4.170 -0.747 0.000 0.241 22 I C 2.406 178.744 176.117 0.369 0.000 1.070 22 I CA 1.317 62.779 61.300 0.270 0.000 1.327 22 I CB -0.500 37.648 38.000 0.246 0.000 1.034 22 I HN 0.041 nan 8.210 nan 0.000 0.405 23 E N 1.163 121.499 120.200 0.226 0.000 2.026 23 E HA -0.332 3.569 4.350 -0.747 0.000 0.206 23 E C 2.429 179.156 176.600 0.212 0.000 1.028 23 E CA 2.317 58.835 56.400 0.195 0.000 0.845 23 E CB -0.209 29.564 29.700 0.122 0.000 0.772 23 E HN 0.530 nan 8.360 nan 0.000 0.462 24 R N -0.505 120.104 120.500 0.182 0.000 2.105 24 R HA -0.228 3.664 4.340 -0.747 0.000 0.239 24 R C 2.526 178.964 176.300 0.230 0.000 1.135 24 R CA 1.681 57.893 56.100 0.187 0.000 0.967 24 R CB -1.072 29.330 30.300 0.170 0.000 0.861 24 R HN 0.359 nan 8.270 nan 0.000 0.442 25 Y N 1.315 121.665 120.300 0.084 0.000 2.128 25 Y HA -0.244 3.868 4.550 -0.730 0.000 0.284 25 Y C 1.630 177.501 175.900 -0.048 0.000 1.154 25 Y CA 1.173 59.262 58.100 -0.018 0.000 1.149 25 Y CB -0.528 37.843 38.460 -0.147 0.000 0.976 25 Y HN -0.025 nan 8.280 nan 0.000 0.505 26 Y N -0.183 120.067 120.300 -0.083 0.000 2.439 26 Y HA -0.103 3.984 4.550 -0.773 0.000 0.292 26 Y C 2.538 178.401 175.900 -0.061 0.000 1.130 26 Y CA 1.571 59.564 58.100 -0.179 0.000 1.254 26 Y CB -0.560 37.865 38.460 -0.058 0.000 1.000 26 Y HN 0.093 nan 8.280 nan 0.000 0.554 27 T N -1.522 113.120 114.554 0.147 0.000 2.867 27 T HA -0.197 3.705 4.350 -0.747 0.000 0.268 27 T C 1.786 176.542 174.700 0.094 0.000 1.057 27 T CA 1.444 63.612 62.100 0.114 0.000 1.136 27 T CB -0.279 68.656 68.868 0.112 0.000 0.874 27 T HN 0.462 nan 8.240 nan 0.000 0.466 28 H N 0.851 119.931 119.070 0.016 0.000 2.395 28 H HA 0.114 4.218 4.556 -0.753 0.000 0.299 28 H C 2.137 177.484 175.328 0.031 0.000 1.070 28 H CA 1.032 57.111 56.048 0.050 0.000 1.356 28 H CB -0.184 29.653 29.762 0.126 0.000 1.401 28 H HN 0.352 nan 8.280 nan 0.000 0.524 29 I N 0.219 120.782 120.570 -0.011 0.000 2.286 29 I HA -0.191 3.531 4.170 -0.747 0.000 0.245 29 I C 2.328 178.465 176.117 0.034 0.000 1.104 29 I CA 0.876 62.068 61.300 -0.180 0.000 1.397 29 I CB -0.224 37.523 38.000 -0.422 0.000 1.072 29 I HN 0.070 nan 8.210 nan 0.000 0.417 30 R N 0.956 121.489 120.500 0.055 0.000 2.339 30 R HA 0.071 3.963 4.340 -0.747 0.000 0.199 30 R C -0.056 176.282 176.300 0.064 0.000 1.018 30 R CA 0.064 56.212 56.100 0.080 0.000 1.036 30 R CB -0.040 30.307 30.300 0.078 0.000 0.899 30 R HN 0.249 nan 8.270 nan 0.000 0.473 31 R N -0.668 119.855 120.500 0.039 0.000 3.201 31 R HA -0.200 3.692 4.340 -0.747 0.000 0.254 31 R C 0.628 176.914 176.300 -0.023 0.000 0.978 31 R CA 0.137 56.231 56.100 -0.010 0.000 0.661 31 R CB -2.130 28.186 30.300 0.027 0.000 1.170 31 R HN 0.634 nan 8.270 nan 0.000 0.430 32 G N -0.532 108.252 108.800 -0.027 0.000 2.284 32 G HA2 -0.357 3.155 3.960 -0.747 0.000 0.230 32 G HA3 -0.357 3.155 3.960 -0.747 0.000 0.230 32 G C 0.022 174.929 174.900 0.013 0.000 1.021 32 G CA 0.208 45.298 45.100 -0.015 0.000 0.619 32 G HN 0.315 nan 8.290 nan 0.000 0.510 33 R N 1.449 121.963 120.500 0.024 0.000 2.288 33 R HA 0.520 4.412 4.340 -0.747 0.000 0.330 33 R C 0.509 176.834 176.300 0.041 0.000 1.069 33 R CA -0.043 56.075 56.100 0.030 0.000 0.941 33 R CB 0.828 31.147 30.300 0.032 0.000 0.998 33 R HN 0.446 nan 8.270 nan 0.000 0.452 34 K N 4.575 124.998 120.400 0.039 0.000 2.350 34 K HA 0.163 4.034 4.320 -0.747 0.000 0.279 34 K C -2.013 174.611 176.600 0.039 0.000 1.027 34 K CA -1.565 54.752 56.287 0.050 0.000 0.969 34 K CB 0.546 33.073 32.500 0.045 0.000 0.954 34 K HN 0.234 nan 8.250 nan 0.000 0.474 35 P HA -0.019 nan 4.420 nan 0.000 0.271 35 P C -0.835 176.467 177.300 0.003 0.000 1.238 35 P CA -0.052 63.055 63.100 0.011 0.000 0.794 35 P CB 0.474 32.169 31.700 -0.008 0.000 0.959 36 E N 1.010 121.201 120.200 -0.014 0.000 2.283 36 E HA 0.173 4.075 4.350 -0.747 0.000 0.271 36 E C -1.688 174.903 176.600 -0.015 0.000 1.031 36 E CA -2.095 54.298 56.400 -0.011 0.000 0.868 36 E CB -0.314 29.377 29.700 -0.015 0.000 1.094 36 E HN 0.228 nan 8.360 nan 0.000 0.401 37 P HA -0.156 nan 4.420 nan 0.000 0.220 37 P C 0.749 178.037 177.300 -0.019 0.000 1.144 37 P CA 1.221 64.316 63.100 -0.009 0.000 0.800 37 P CB 0.508 32.206 31.700 -0.004 0.000 0.772 38 E N -1.337 118.848 120.200 -0.025 0.000 2.042 38 E HA -0.064 3.838 4.350 -0.747 0.000 0.189 38 E C 1.907 178.477 176.600 -0.051 0.000 0.974 38 E CA 0.817 57.197 56.400 -0.032 0.000 0.806 38 E CB -0.915 28.768 29.700 -0.028 0.000 0.769 38 E HN 0.283 nan 8.360 nan 0.000 0.451 39 M N 0.583 120.146 119.600 -0.061 0.000 2.059 39 M HA -0.184 3.847 4.480 -0.747 0.000 0.259 39 M C 2.315 178.541 176.300 -0.122 0.000 1.072 39 M CA 1.336 56.578 55.300 -0.097 0.000 1.117 39 M CB -0.202 32.337 32.600 -0.102 0.000 1.320 39 M HN 0.131 nan 8.290 nan 0.000 0.408 40 L N 1.130 122.294 121.223 -0.099 0.000 1.997 40 L HA -0.292 3.600 4.340 -0.747 0.000 0.216 40 L C 2.551 179.385 176.870 -0.060 0.000 1.074 40 L CA 2.453 57.243 54.840 -0.083 0.000 0.763 40 L CB -1.046 40.998 42.059 -0.024 0.000 0.890 40 L HN 0.541 nan 8.230 nan 0.000 0.434 41 Q N -0.719 119.055 119.800 -0.042 0.000 2.234 41 Q HA -0.252 3.640 4.340 -0.747 0.000 0.206 41 Q C 1.831 177.798 176.000 -0.055 0.000 0.980 41 Q CA 2.063 57.846 55.803 -0.033 0.000 0.869 41 Q CB -0.452 28.271 28.738 -0.026 0.000 0.912 41 Q HN 0.683 nan 8.270 nan 0.000 0.436 42 D N -0.951 119.399 120.400 -0.083 0.000 2.123 42 D HA -0.103 4.089 4.640 -0.747 0.000 0.200 42 D C 1.705 177.906 176.300 -0.165 0.000 0.976 42 D CA 0.999 54.933 54.000 -0.111 0.000 0.831 42 D CB -0.077 40.657 40.800 -0.111 0.000 0.974 42 D HN 0.383 nan 8.370 nan 0.000 0.469 43 L N 0.225 121.339 121.223 -0.182 0.000 1.994 43 L HA -0.157 3.735 4.340 -0.747 0.000 0.208 43 L C 2.558 179.383 176.870 -0.074 0.000 1.071 43 L CA 1.282 55.990 54.840 -0.220 0.000 0.745 43 L CB -0.417 41.495 42.059 -0.245 0.000 0.892 43 L HN 0.006 nan 8.230 nan 0.000 0.431 44 K N -0.090 120.330 120.400 0.032 0.000 2.127 44 K HA -0.227 3.645 4.320 -0.747 0.000 0.208 44 K C 1.724 178.341 176.600 0.029 0.000 1.047 44 K CA 1.760 58.108 56.287 0.101 0.000 0.927 44 K CB -0.335 32.194 32.500 0.050 0.000 0.716 44 K HN 0.381 nan 8.250 nan 0.000 0.450 45 D N 0.445 120.810 120.400 -0.059 0.000 2.097 45 D HA -0.145 4.046 4.640 -0.747 0.000 0.195 45 D C 2.027 178.225 176.300 -0.170 0.000 0.989 45 D CA 1.115 55.059 54.000 -0.094 0.000 0.827 45 D CB -0.114 40.623 40.800 -0.104 0.000 0.966 45 D HN 0.239 nan 8.370 nan 0.000 0.456 46 R N -0.086 120.210 120.500 -0.339 0.000 2.083 46 R HA -0.180 3.712 4.340 -0.747 0.000 0.237 46 R C 2.498 178.545 176.300 -0.423 0.000 1.137 46 R CA 1.153 56.873 56.100 -0.634 0.000 0.951 46 R CB -0.608 29.034 30.300 -1.097 0.000 0.851 46 R HN 0.299 nan 8.270 nan 0.000 0.434 47 Y N 1.045 121.237 120.300 -0.180 0.000 2.114 47 Y HA -0.225 3.876 4.550 -0.748 0.000 0.284 47 Y C 2.489 178.350 175.900 -0.063 0.000 1.143 47 Y CA 1.549 59.596 58.100 -0.088 0.000 1.135 47 Y CB -0.613 37.818 38.460 -0.049 0.000 0.980 47 Y HN 0.196 nan 8.280 nan 0.000 0.499 48 E N -0.009 120.247 120.200 0.093 0.000 2.273 48 E HA -0.243 3.659 4.350 -0.747 0.000 0.198 48 E C 2.071 178.674 176.600 0.005 0.000 1.002 48 E CA 0.981 57.405 56.400 0.039 0.000 0.828 48 E CB -0.154 29.554 29.700 0.014 0.000 0.747 48 E HN 0.458 nan 8.360 nan 0.000 0.491 49 A N 0.822 123.622 122.820 -0.034 0.000 1.935 49 A HA -0.022 3.849 4.320 -0.747 0.000 0.214 49 A C 1.917 179.496 177.584 -0.008 0.000 1.178 49 A CA 0.747 52.758 52.037 -0.044 0.000 0.640 49 A CB -0.327 18.620 19.000 -0.088 0.000 0.825 49 A HN 0.404 nan 8.150 nan 0.000 0.447 50 I N -3.176 117.401 120.570 0.013 0.000 3.680 50 I HA 0.453 4.175 4.170 -0.747 0.000 0.306 50 I C 1.166 177.320 176.117 0.062 0.000 1.260 50 I CA 0.529 61.860 61.300 0.051 0.000 1.201 50 I CB -0.449 37.593 38.000 0.071 0.000 1.009 50 I HN 0.382 nan 8.210 nan 0.000 0.467 51 G N -0.640 108.190 108.800 0.050 0.000 2.232 51 G HA2 0.122 3.634 3.960 -0.747 0.000 0.226 51 G HA3 0.122 3.634 3.960 -0.747 0.000 0.226 51 G C 0.682 175.617 174.900 0.058 0.000 0.996 51 G CA -0.377 44.752 45.100 0.049 0.000 0.626 51 G HN 1.659 nan 8.290 nan 0.000 0.509 52 G N -1.687 107.167 108.800 0.090 0.000 2.340 52 G HA2 0.392 3.904 3.960 -0.747 0.000 0.527 52 G HA3 0.392 3.904 3.960 -0.747 0.000 0.527 52 G C 0.185 175.140 174.900 0.093 0.000 1.381 52 G CA -0.026 45.123 45.100 0.082 0.000 1.001 52 G HN 1.222 nan 8.290 nan 0.000 0.626 53 I N 0.816 121.385 120.570 -0.002 0.000 2.628 53 I HA 0.093 3.814 4.170 -0.747 0.000 0.255 53 I C 2.927 179.003 176.117 -0.068 0.000 1.119 53 I CA 2.309 63.532 61.300 -0.128 0.000 1.448 53 I CB -0.213 37.583 38.000 -0.341 0.000 1.133 53 I HN 0.990 nan 8.210 nan 0.000 0.438 54 S N 2.514 118.197 115.700 -0.028 0.000 2.381 54 S HA -0.151 3.870 4.470 -0.747 0.000 0.230 54 S C -0.058 174.566 174.600 0.039 0.000 1.052 54 S CA 1.661 59.867 58.200 0.010 0.000 1.068 54 S CB -2.687 60.523 63.200 0.015 0.000 0.918 54 S HN 0.428 nan 8.310 nan 0.000 0.448 55 P HA -0.048 nan 4.420 nan 0.000 0.218 55 P C 1.739 179.097 177.300 0.096 0.000 1.149 55 P CA 0.973 64.112 63.100 0.065 0.000 0.817 55 P CB -0.314 31.423 31.700 0.061 0.000 0.785 56 L N 0.062 121.358 121.223 0.122 0.000 1.970 56 L HA -0.163 3.729 4.340 -0.747 0.000 0.212 56 L C 2.861 179.893 176.870 0.270 0.000 1.071 56 L CA 2.035 57.020 54.840 0.242 0.000 0.751 56 L CB -1.810 40.404 42.059 0.258 0.000 0.889 56 L HN -0.065 nan 8.230 nan 0.000 0.432 57 A N -0.807 122.079 122.820 0.110 0.000 2.019 57 A HA -0.212 3.660 4.320 -0.747 0.000 0.219 57 A C 2.218 179.913 177.584 0.184 0.000 1.164 57 A CA 1.392 53.496 52.037 0.112 0.000 0.644 57 A CB -0.391 18.652 19.000 0.071 0.000 0.805 57 A HN 0.377 nan 8.150 nan 0.000 0.449 58 Q N -0.252 119.635 119.800 0.144 0.000 2.230 58 Q HA 0.068 3.960 4.340 -0.747 0.000 0.202 58 Q C 1.813 177.875 176.000 0.104 0.000 0.963 58 Q CA 0.963 56.829 55.803 0.105 0.000 0.866 58 Q CB -0.447 28.333 28.738 0.069 0.000 0.931 58 Q HN 0.777 nan 8.270 nan 0.000 0.452 59 I N -0.491 120.152 120.570 0.121 0.000 2.286 59 I HA -0.260 3.462 4.170 -0.747 0.000 0.248 59 I C 1.659 177.857 176.117 0.135 0.000 1.115 59 I CA 1.348 62.709 61.300 0.102 0.000 1.392 59 I CB -0.259 37.774 38.000 0.055 0.000 1.065 59 I HN 0.113 nan 8.210 nan 0.000 0.418 60 T N -0.542 114.125 114.554 0.188 0.000 2.942 60 T HA -0.124 3.778 4.350 -0.747 0.000 0.265 60 T C 1.751 176.543 174.700 0.153 0.000 1.062 60 T CA 1.008 63.230 62.100 0.202 0.000 1.139 60 T CB -0.048 68.971 68.868 0.252 0.000 0.883 60 T HN 0.266 nan 8.240 nan 0.000 0.468 61 E N 1.307 121.585 120.200 0.130 0.000 2.152 61 E HA -0.113 3.789 4.350 -0.747 0.000 0.192 61 E C 2.173 178.824 176.600 0.084 0.000 0.983 61 E CA 0.990 57.445 56.400 0.090 0.000 0.818 61 E CB -0.126 29.610 29.700 0.060 0.000 0.758 61 E HN 0.264 nan 8.360 nan 0.000 0.467 62 Q N 0.182 120.034 119.800 0.088 0.000 2.172 62 Q HA -0.045 3.847 4.340 -0.747 0.000 0.200 62 Q C 1.927 177.997 176.000 0.117 0.000 0.964 62 Q CA 1.496 57.356 55.803 0.096 0.000 0.855 62 Q CB 0.016 28.799 28.738 0.076 0.000 0.918 62 Q HN 0.399 nan 8.270 nan 0.000 0.444 63 Q N -1.037 118.831 119.800 0.113 0.000 2.119 63 Q HA -0.074 3.817 4.340 -0.747 0.000 0.201 63 Q C 1.890 177.920 176.000 0.050 0.000 0.972 63 Q CA 1.315 57.178 55.803 0.100 0.000 0.847 63 Q CB -0.130 28.702 28.738 0.157 0.000 0.903 63 Q HN 0.481 nan 8.270 nan 0.000 0.433 64 A N 0.056 122.917 122.820 0.068 0.000 1.897 64 A HA -0.211 3.661 4.320 -0.747 0.000 0.215 64 A C 1.738 179.341 177.584 0.031 0.000 1.181 64 A CA 1.642 53.699 52.037 0.033 0.000 0.620 64 A CB -0.719 18.311 19.000 0.049 0.000 0.821 64 A HN 0.433 nan 8.150 nan 0.000 0.443 65 H N 0.845 119.901 119.070 -0.022 0.000 2.267 65 H HA -0.151 3.957 4.556 -0.748 0.000 0.297 65 H C 1.918 177.233 175.328 -0.021 0.000 1.080 65 H CA 2.438 58.471 56.048 -0.026 0.000 1.278 65 H CB -0.244 29.509 29.762 -0.016 0.000 1.365 65 H HN 0.424 nan 8.280 nan 0.000 0.489 66 N N 0.021 118.719 118.700 -0.004 0.000 2.149 66 N HA -0.139 4.153 4.740 -0.747 0.000 0.188 66 N C 1.925 177.375 175.510 -0.099 0.000 1.019 66 N CA 1.195 54.204 53.050 -0.069 0.000 0.857 66 N CB -0.479 38.011 38.487 0.005 0.000 0.997 66 N HN 0.361 nan 8.380 nan 0.000 0.426 67 L N 1.259 122.418 121.223 -0.106 0.000 2.072 67 L HA -0.035 3.857 4.340 -0.747 0.000 0.205 67 L C 2.125 178.912 176.870 -0.139 0.000 1.079 67 L CA 1.620 56.373 54.840 -0.145 0.000 0.752 67 L CB -0.650 41.291 42.059 -0.197 0.000 0.906 67 L HN 0.218 nan 8.230 nan 0.000 0.436 68 E N -0.762 119.355 120.200 -0.137 0.000 2.007 68 E HA -0.337 3.564 4.350 -0.747 0.000 0.194 68 E C 2.182 178.733 176.600 -0.082 0.000 0.999 68 E CA 1.684 58.020 56.400 -0.106 0.000 0.811 68 E CB -0.312 29.332 29.700 -0.093 0.000 0.762 68 E HN 0.664 nan 8.360 nan 0.000 0.450 69 Q N -0.271 119.431 119.800 -0.164 0.000 2.133 69 Q HA -0.271 3.620 4.340 -0.747 0.000 0.208 69 Q C 2.267 178.243 176.000 -0.040 0.000 0.991 69 Q CA 1.993 57.711 55.803 -0.143 0.000 0.867 69 Q CB -0.286 28.293 28.738 -0.266 0.000 0.911 69 Q HN 0.495 nan 8.270 nan 0.000 0.417 70 H N -0.104 118.893 119.070 -0.121 0.000 2.333 70 H HA -0.071 4.037 4.556 -0.747 0.000 0.302 70 H C 2.083 177.371 175.328 -0.065 0.000 1.075 70 H CA 1.359 57.352 56.048 -0.090 0.000 1.348 70 H CB -0.017 29.679 29.762 -0.110 0.000 1.393 70 H HN 0.306 nan 8.280 nan 0.000 0.509 71 L N 0.913 122.101 121.223 -0.059 0.000 2.189 71 L HA -0.214 3.678 4.340 -0.747 0.000 0.214 71 L C 1.756 178.660 176.870 0.057 0.000 1.097 71 L CA 0.968 55.768 54.840 -0.067 0.000 0.764 71 L CB -0.283 41.648 42.059 -0.213 0.000 0.900 71 L HN 0.351 nan 8.230 nan 0.000 0.436 72 N N -0.687 118.035 118.700 0.037 0.000 2.422 72 N HA -0.057 4.235 4.740 -0.747 0.000 0.181 72 N C 1.402 176.886 175.510 -0.043 0.000 1.080 72 N CA 0.551 53.620 53.050 0.032 0.000 0.893 72 N CB 0.345 38.852 38.487 0.032 0.000 0.973 72 N HN 0.502 nan 8.380 nan 0.000 0.456 73 E N 0.824 120.958 120.200 -0.111 0.000 2.127 73 E HA 0.057 3.959 4.350 -0.747 0.000 0.191 73 E C 2.082 178.588 176.600 -0.156 0.000 0.964 73 E CA 0.264 56.590 56.400 -0.123 0.000 0.832 73 E CB 0.119 29.745 29.700 -0.124 0.000 0.790 73 E HN 0.351 nan 8.360 nan 0.000 0.465 74 I N 0.198 120.606 120.570 -0.270 0.000 2.493 74 I HA -0.146 3.576 4.170 -0.747 0.000 0.254 74 I C 0.528 176.583 176.117 -0.103 0.000 1.160 74 I CA 0.446 61.615 61.300 -0.217 0.000 1.445 74 I CB -0.263 37.549 38.000 -0.315 0.000 1.086 74 I HN -0.023 nan 8.210 nan 0.000 0.433 75 Q N 0.180 119.939 119.800 -0.069 0.000 2.456 75 Q HA 0.419 4.311 4.340 -0.747 0.000 0.283 75 Q C -1.060 174.924 176.000 -0.026 0.000 1.084 75 Q CA -0.745 55.041 55.803 -0.028 0.000 0.801 75 Q CB 1.658 30.401 28.738 0.008 0.000 1.434 75 Q HN 0.088 nan 8.270 nan 0.000 0.419 76 D N 0.463 120.845 120.400 -0.031 0.000 2.503 76 D HA 0.078 4.269 4.640 -0.747 0.000 0.218 76 D C 0.141 176.409 176.300 -0.054 0.000 1.183 76 D CA 0.112 54.087 54.000 -0.041 0.000 0.827 76 D CB 0.726 41.505 40.800 -0.036 0.000 1.034 76 D HN 0.724 nan 8.370 nan 0.000 0.510 77 E N 0.238 120.405 120.200 -0.054 0.000 2.152 77 E HA -0.022 3.880 4.350 -0.747 0.000 0.192 77 E C 0.574 177.105 176.600 -0.116 0.000 0.983 77 E CA 0.720 57.080 56.400 -0.067 0.000 0.818 77 E CB 0.728 30.398 29.700 -0.049 0.000 0.758 77 E HN 0.160 nan 8.360 nan 0.000 0.467 78 I N -0.328 120.138 120.570 -0.174 0.000 2.892 78 I HA 0.174 3.896 4.170 -0.747 0.000 0.306 78 I C -0.027 175.866 176.117 -0.373 0.000 1.078 78 I CA -0.644 60.455 61.300 -0.335 0.000 1.032 78 I CB 1.851 39.500 38.000 -0.585 0.000 1.229 78 I HN -0.262 nan 8.210 nan 0.000 0.435 79 T N 4.391 118.710 114.554 -0.393 0.000 2.815 79 T HA 0.631 4.533 4.350 -0.747 0.000 0.289 79 T C -1.040 173.489 174.700 -0.285 0.000 1.000 79 T CA -0.207 61.746 62.100 -0.246 0.000 0.958 79 T CB -0.022 68.776 68.868 -0.117 0.000 0.944 79 T HN 0.168 nan 8.240 nan 0.000 0.442 80 F N 3.627 123.562 119.950 -0.024 0.000 2.385 80 F HA 0.670 4.749 4.527 -0.746 0.000 0.336 80 F C 0.517 176.304 175.800 -0.022 0.000 1.100 80 F CA -0.869 57.124 58.000 -0.012 0.000 1.116 80 F CB 1.446 40.431 39.000 -0.024 0.000 1.166 80 F HN 0.338 nan 8.300 nan 0.000 0.511 81 K N 2.394 122.925 120.400 0.218 0.000 2.535 81 K HA 0.689 4.560 4.320 -0.747 0.000 0.253 81 K C -0.989 175.577 176.600 -0.056 0.000 0.953 81 K CA -0.459 55.856 56.287 0.046 0.000 0.863 81 K CB 1.173 33.716 32.500 0.072 0.000 1.111 81 K HN 0.650 nan 8.250 nan 0.000 0.431 82 A N 4.010 126.720 122.820 -0.183 0.000 2.425 82 A HA 0.483 4.355 4.320 -0.747 0.000 0.249 82 A C -1.129 176.157 177.584 -0.496 0.000 1.084 82 A CA 0.157 52.081 52.037 -0.187 0.000 0.781 82 A CB -0.128 18.815 19.000 -0.096 0.000 1.019 82 A HN 0.677 nan 8.150 nan 0.000 0.490 83 Y N 1.601 121.930 120.300 0.049 0.000 2.315 83 Y HA 0.363 4.464 4.550 -0.748 0.000 0.324 83 Y C -0.051 175.875 175.900 0.043 0.000 1.062 83 Y CA -0.451 57.676 58.100 0.044 0.000 1.159 83 Y CB 1.354 39.842 38.460 0.046 0.000 1.145 83 Y HN 0.548 nan 8.280 nan 0.000 0.442 84 I N 2.917 123.577 120.570 0.151 0.000 2.529 84 I HA 0.429 4.151 4.170 -0.747 0.000 0.284 84 I C 0.722 176.903 176.117 0.106 0.000 1.082 84 I CA -0.044 61.326 61.300 0.117 0.000 1.406 84 I CB 1.015 39.068 38.000 0.088 0.000 1.405 84 I HN 0.872 nan 8.210 nan 0.000 0.548 85 G N 7.489 116.343 108.800 0.090 0.000 2.814 85 G HA2 0.576 4.088 3.960 -0.747 0.000 0.300 85 G HA3 0.576 4.088 3.960 -0.747 0.000 0.300 85 G C -0.703 174.197 174.900 0.001 0.000 1.406 85 G CA -0.449 44.678 45.100 0.046 0.000 1.041 85 G HN 0.386 nan 8.290 nan 0.000 0.532 86 L N 1.473 122.673 121.223 -0.039 0.000 2.399 86 L HA 0.437 4.328 4.340 -0.747 0.000 0.265 86 L C 1.526 178.298 176.870 -0.164 0.000 1.089 86 L CA -0.884 53.907 54.840 -0.082 0.000 0.802 86 L CB 1.869 43.870 42.059 -0.096 0.000 1.180 86 L HN 0.536 nan 8.230 nan 0.000 0.454 87 K N 0.418 120.634 120.400 -0.307 0.000 2.141 87 K HA -0.010 3.862 4.320 -0.747 0.000 0.202 87 K C 1.460 177.686 176.600 -0.624 0.000 1.045 87 K CA 1.487 57.435 56.287 -0.564 0.000 0.971 87 K CB 0.101 32.081 32.500 -0.867 0.000 0.795 87 K HN 0.629 nan 8.250 nan 0.000 0.459 88 H N -1.077 117.830 119.070 -0.273 0.000 2.622 88 H HA 0.416 4.533 4.556 -0.733 0.000 0.269 88 H C -0.459 174.804 175.328 -0.109 0.000 0.977 88 H CA 0.063 55.836 56.048 -0.457 0.000 1.179 88 H CB 1.035 30.601 29.762 -0.327 0.000 1.458 88 H HN 0.065 nan 8.280 nan 0.000 0.531 89 I N 1.954 122.499 120.570 -0.043 0.000 2.656 89 I HA 0.133 3.855 4.170 -0.747 0.000 0.292 89 I C -0.827 174.836 176.117 -0.758 0.000 1.144 89 I CA -1.262 59.889 61.300 -0.249 0.000 1.038 89 I CB 1.501 39.348 38.000 -0.255 0.000 1.244 89 I HN 0.067 nan 8.210 nan 0.000 0.420 90 E N 8.543 128.076 120.200 -1.112 0.000 2.436 90 E HA 0.123 4.025 4.350 -0.747 0.000 0.262 90 E C -2.608 173.789 176.600 -0.338 0.000 1.063 90 E CA -1.315 54.461 56.400 -1.039 0.000 0.944 90 E CB -0.355 28.973 29.700 -0.620 0.000 0.950 90 E HN 0.271 nan 8.360 nan 0.000 0.444 91 P HA 0.144 nan 4.420 nan 0.000 0.276 91 P C -0.760 176.366 177.300 -0.290 0.000 1.235 91 P CA -0.264 62.683 63.100 -0.255 0.000 0.772 91 P CB 0.183 31.837 31.700 -0.077 0.000 0.871 92 F N 1.865 121.800 119.950 -0.026 0.000 2.403 92 F HA 0.163 4.240 4.527 -0.751 0.000 0.320 92 F C 2.413 178.172 175.800 -0.069 0.000 1.176 92 F CA -0.333 57.621 58.000 -0.076 0.000 1.206 92 F CB -0.330 38.627 39.000 -0.072 0.000 1.235 92 F HN 0.245 nan 8.300 nan 0.000 0.565 93 I N 0.074 120.701 120.570 0.095 0.000 2.194 93 I HA -0.289 3.433 4.170 -0.747 0.000 0.246 93 I C 1.741 177.880 176.117 0.037 0.000 1.093 93 I CA 1.560 62.870 61.300 0.017 0.000 1.355 93 I CB -0.421 37.540 38.000 -0.064 0.000 1.046 93 I HN 0.633 nan 8.210 nan 0.000 0.413 94 E N 0.653 120.885 120.200 0.054 0.000 2.338 94 E HA -0.158 3.744 4.350 -0.747 0.000 0.197 94 E C 1.602 178.229 176.600 0.044 0.000 1.007 94 E CA 0.813 57.232 56.400 0.032 0.000 0.849 94 E CB -0.102 29.605 29.700 0.012 0.000 0.774 94 E HN 0.487 nan 8.360 nan 0.000 0.506 95 D N -0.246 120.205 120.400 0.085 0.000 2.201 95 D HA 0.016 4.208 4.640 -0.747 0.000 0.209 95 D C 1.846 178.171 176.300 0.041 0.000 0.961 95 D CA 1.036 55.076 54.000 0.068 0.000 0.861 95 D CB -0.071 40.785 40.800 0.093 0.000 0.997 95 D HN 0.185 nan 8.370 nan 0.000 0.486 96 A N 1.195 124.043 122.820 0.047 0.000 1.902 96 A HA -0.116 3.756 4.320 -0.747 0.000 0.217 96 A C 2.539 180.099 177.584 -0.040 0.000 1.181 96 A CA 1.101 53.171 52.037 0.055 0.000 0.623 96 A CB -0.787 18.269 19.000 0.093 0.000 0.818 96 A HN 0.098 nan 8.150 nan 0.000 0.443 97 V N -0.039 119.856 119.914 -0.031 0.000 2.261 97 V HA -0.271 3.401 4.120 -0.747 0.000 0.246 97 V C 3.080 179.139 176.094 -0.057 0.000 1.047 97 V CA 2.061 64.326 62.300 -0.058 0.000 1.015 97 V CB -1.329 30.483 31.823 -0.019 0.000 0.642 97 V HN 0.613 nan 8.190 nan 0.000 0.446 98 A N -0.789 122.010 122.820 -0.036 0.000 1.978 98 A HA -0.297 3.575 4.320 -0.747 0.000 0.220 98 A C 2.277 179.847 177.584 -0.024 0.000 1.170 98 A CA 2.169 54.178 52.037 -0.046 0.000 0.636 98 A CB -0.499 18.475 19.000 -0.044 0.000 0.810 98 A HN 0.672 nan 8.150 nan 0.000 0.448 99 E N -0.533 119.649 120.200 -0.029 0.000 2.015 99 E HA -0.177 3.725 4.350 -0.747 0.000 0.191 99 E C 2.098 178.649 176.600 -0.081 0.000 0.991 99 E CA 1.236 57.631 56.400 -0.008 0.000 0.802 99 E CB -0.234 29.503 29.700 0.061 0.000 0.759 99 E HN 0.644 nan 8.360 nan 0.000 0.447 100 M N 0.505 119.892 119.600 -0.354 0.000 2.151 100 M HA -0.279 3.753 4.480 -0.747 0.000 0.256 100 M C 2.568 178.787 176.300 -0.135 0.000 1.072 100 M CA 1.970 56.956 55.300 -0.524 0.000 1.090 100 M CB -1.089 31.092 32.600 -0.699 0.000 1.294 100 M HN 0.336 nan 8.290 nan 0.000 0.415 101 H N 0.761 119.737 119.070 -0.157 0.000 2.394 101 H HA -0.193 3.915 4.556 -0.747 0.000 0.297 101 H C 1.853 177.153 175.328 -0.047 0.000 1.113 101 H CA 2.016 58.016 56.048 -0.080 0.000 1.277 101 H CB -0.209 29.516 29.762 -0.061 0.000 1.370 101 H HN 0.366 nan 8.280 nan 0.000 0.506 102 K N -0.086 120.429 120.400 0.192 0.000 2.366 102 K HA -0.064 3.808 4.320 -0.747 0.000 0.198 102 K C 0.592 177.237 176.600 0.076 0.000 1.044 102 K CA 1.080 57.454 56.287 0.145 0.000 0.973 102 K CB 0.331 32.886 32.500 0.091 0.000 0.767 102 K HN 0.259 nan 8.250 nan 0.000 0.475 103 D N -0.368 120.064 120.400 0.054 0.000 2.340 103 D HA 0.083 4.274 4.640 -0.747 0.000 0.217 103 D C 0.624 176.940 176.300 0.027 0.000 1.081 103 D CA 0.644 54.683 54.000 0.065 0.000 0.842 103 D CB 0.823 41.709 40.800 0.144 0.000 0.934 103 D HN 0.389 nan 8.370 nan 0.000 0.511 104 G N 1.352 110.137 108.800 -0.025 0.000 2.160 104 G HA2 -0.242 3.270 3.960 -0.747 0.000 0.244 104 G HA3 -0.242 3.270 3.960 -0.747 0.000 0.244 104 G C 0.161 175.022 174.900 -0.065 0.000 1.022 104 G CA -0.382 44.680 45.100 -0.063 0.000 0.741 104 G HN 0.244 nan 8.290 nan 0.000 0.508 105 I N 1.305 121.833 120.570 -0.069 0.000 2.396 105 I HA 0.392 4.114 4.170 -0.747 0.000 0.292 105 I C 1.630 177.695 176.117 -0.086 0.000 0.999 105 I CA 0.692 61.962 61.300 -0.050 0.000 1.310 105 I CB 1.099 39.080 38.000 -0.032 0.000 1.404 105 I HN 0.310 nan 8.210 nan 0.000 0.496 106 T N 0.893 115.411 114.554 -0.061 0.000 2.959 106 T HA 0.275 4.177 4.350 -0.747 0.000 0.254 106 T C 0.502 175.185 174.700 -0.029 0.000 1.003 106 T CA -0.122 61.941 62.100 -0.061 0.000 0.950 106 T CB 0.572 69.405 68.868 -0.059 0.000 1.090 106 T HN 0.528 nan 8.240 nan 0.000 0.503 107 E N 0.495 120.687 120.200 -0.014 0.000 2.212 107 E HA 0.723 4.625 4.350 -0.747 0.000 0.268 107 E C -1.343 175.279 176.600 0.037 0.000 0.902 107 E CA -0.913 55.492 56.400 0.008 0.000 0.779 107 E CB 2.171 31.871 29.700 -0.000 0.000 1.172 107 E HN 0.516 nan 8.360 nan 0.000 0.409 108 A N 2.135 124.990 122.820 0.058 0.000 2.606 108 A HA 0.661 4.533 4.320 -0.747 0.000 0.293 108 A C -1.728 175.920 177.584 0.107 0.000 1.082 108 A CA -0.607 51.486 52.037 0.093 0.000 0.685 108 A CB 1.986 21.023 19.000 0.062 0.000 1.284 108 A HN 0.375 nan 8.150 nan 0.000 0.408 109 V N 1.360 121.353 119.914 0.132 0.000 2.709 109 V HA 0.801 4.473 4.120 -0.747 0.000 0.308 109 V C -0.201 175.942 176.094 0.082 0.000 1.062 109 V CA 0.298 62.660 62.300 0.105 0.000 0.901 109 V CB 2.047 33.939 31.823 0.115 0.000 1.003 109 V HN 1.803 nan 8.190 nan 0.000 0.425 110 S N 6.508 122.254 115.700 0.077 0.000 2.593 110 S HA 0.868 4.890 4.470 -0.747 0.000 0.297 110 S C -0.818 173.822 174.600 0.067 0.000 1.112 110 S CA -0.637 57.613 58.200 0.084 0.000 1.043 110 S CB 1.710 64.978 63.200 0.114 0.000 1.054 110 S HN 1.441 nan 8.310 nan 0.000 0.516 111 I N 2.399 123.007 120.570 0.064 0.000 2.590 111 I HA 0.433 4.155 4.170 -0.747 0.000 0.283 111 I C -1.365 174.828 176.117 0.127 0.000 1.154 111 I CA -0.395 60.928 61.300 0.039 0.000 1.067 111 I CB 1.507 39.424 38.000 -0.139 0.000 1.243 111 I HN 0.631 nan 8.210 nan 0.000 0.451 112 V N 7.297 127.358 119.914 0.244 0.000 2.785 112 V HA 0.279 3.951 4.120 -0.747 0.000 0.300 112 V C 0.676 177.010 176.094 0.400 0.000 1.062 112 V CA -0.645 61.842 62.300 0.312 0.000 1.029 112 V CB 1.512 33.509 31.823 0.290 0.000 1.024 112 V HN 0.558 nan 8.190 nan 0.000 0.477 113 L N 4.055 125.517 121.223 0.398 0.000 2.437 113 L HA 0.550 4.442 4.340 -0.747 0.000 0.243 113 L C 0.344 177.495 176.870 0.469 0.000 1.346 113 L CA 0.233 55.370 54.840 0.494 0.000 1.233 113 L CB -0.396 41.918 42.059 0.425 0.000 1.436 113 L HN 0.791 nan 8.230 nan 0.000 0.416 114 A N 1.849 124.933 122.820 0.439 0.000 2.522 114 A HA 0.433 4.305 4.320 -0.747 0.000 0.290 114 A C -2.073 175.344 177.584 -0.279 0.000 1.047 114 A CA -0.699 51.403 52.037 0.108 0.000 0.935 114 A CB 1.002 20.059 19.000 0.095 0.000 1.451 114 A HN 0.177 nan 8.150 nan 0.000 0.398 115 P HA -0.168 nan 4.420 nan 0.000 0.217 115 P C 0.342 177.041 177.300 -1.002 0.000 1.148 115 P CA 1.491 63.463 63.100 -1.879 0.000 0.828 115 P CB -0.069 30.662 31.700 -1.615 0.000 0.783 116 H N -1.728 117.180 119.070 -0.270 0.000 2.499 116 H HA 0.487 4.596 4.556 -0.746 0.000 0.352 116 H C -0.322 175.071 175.328 0.109 0.000 1.237 116 H CA -0.730 55.269 56.048 -0.082 0.000 1.343 116 H CB 0.235 29.994 29.762 -0.005 0.000 1.578 116 H HN -0.070 nan 8.280 nan 0.000 0.577 117 F N 0.946 121.007 119.950 0.185 0.000 2.470 117 F HA 0.573 4.655 4.527 -0.741 0.000 0.329 117 F C -0.608 175.269 175.800 0.128 0.000 1.072 117 F CA -0.359 57.722 58.000 0.135 0.000 0.989 117 F CB 1.265 40.347 39.000 0.136 0.000 1.193 117 F HN 0.647 nan 8.300 nan 0.000 0.481 118 S N 0.927 116.205 115.700 -0.702 0.000 2.560 118 S HA 0.189 4.211 4.470 -0.747 0.000 0.283 118 S C 0.020 174.282 174.600 -0.564 0.000 1.141 118 S CA -0.201 57.723 58.200 -0.461 0.000 0.902 118 S CB 0.844 63.666 63.200 -0.631 0.000 1.104 118 S HN 0.879 nan 8.310 nan 0.000 0.454 119 T N -0.520 113.947 114.554 -0.146 0.000 3.007 119 T HA 0.006 3.908 4.350 -0.747 0.000 0.270 119 T C 1.059 175.776 174.700 0.028 0.000 1.107 119 T CA 0.918 63.031 62.100 0.020 0.000 1.118 119 T CB -0.536 68.528 68.868 0.326 0.000 0.889 119 T HN 0.570 nan 8.240 nan 0.000 0.506 120 F N 2.513 122.379 119.950 -0.140 0.000 2.243 120 F HA 0.152 4.246 4.527 -0.722 0.000 0.287 120 F C 2.539 178.269 175.800 -0.117 0.000 1.067 120 F CA 1.027 58.973 58.000 -0.090 0.000 1.304 120 F CB -0.086 38.841 39.000 -0.123 0.000 1.087 120 F HN 0.285 nan 8.300 nan 0.000 0.513 121 S N -0.573 115.176 115.700 0.081 0.000 2.431 121 S HA -0.001 4.021 4.470 -0.747 0.000 0.210 121 S C 1.960 176.245 174.600 -0.525 0.000 1.013 121 S CA 0.870 58.958 58.200 -0.186 0.000 0.920 121 S CB -0.930 62.139 63.200 -0.218 0.000 0.882 121 S HN 0.089 nan 8.310 nan 0.000 0.567 122 V N 3.074 122.685 119.914 -0.505 0.000 2.214 122 V HA -0.263 3.408 4.120 -0.747 0.000 0.247 122 V C 3.021 178.946 176.094 -0.281 0.000 1.051 122 V CA 2.534 64.578 62.300 -0.426 0.000 1.003 122 V CB -1.218 30.324 31.823 -0.469 0.000 0.635 122 V HN 0.650 nan 8.190 nan 0.000 0.447 123 Q N -0.465 119.056 119.800 -0.465 0.000 2.181 123 Q HA -0.240 3.651 4.340 -0.747 0.000 0.205 123 Q C 2.388 178.385 176.000 -0.005 0.000 0.980 123 Q CA 2.071 57.785 55.803 -0.149 0.000 0.862 123 Q CB -0.241 28.439 28.738 -0.096 0.000 0.905 123 Q HN 0.615 nan 8.270 nan 0.000 0.429 124 S N -1.006 114.685 115.700 -0.016 0.000 2.345 124 S HA -0.151 3.871 4.470 -0.747 0.000 0.220 124 S C 1.593 176.317 174.600 0.206 0.000 1.031 124 S CA 1.030 59.271 58.200 0.069 0.000 0.996 124 S CB -0.393 62.837 63.200 0.051 0.000 0.882 124 S HN 0.571 nan 8.310 nan 0.000 0.445 125 Y N 2.795 123.089 120.300 -0.009 0.000 2.151 125 Y HA -0.094 4.004 4.550 -0.753 0.000 0.284 125 Y C 2.568 178.488 175.900 0.033 0.000 1.166 125 Y CA 1.123 59.235 58.100 0.020 0.000 1.163 125 Y CB -1.125 37.367 38.460 0.053 0.000 0.974 125 Y HN 0.363 nan 8.280 nan 0.000 0.511 126 N N 0.143 118.974 118.700 0.218 0.000 2.142 126 N HA -0.151 4.140 4.740 -0.747 0.000 0.186 126 N C 1.970 177.543 175.510 0.106 0.000 1.023 126 N CA 1.100 54.242 53.050 0.154 0.000 0.852 126 N CB -0.418 38.166 38.487 0.161 0.000 0.998 126 N HN 0.374 nan 8.380 nan 0.000 0.424 127 K N 1.602 122.058 120.400 0.093 0.000 1.988 127 K HA -0.126 3.745 4.320 -0.747 0.000 0.221 127 K C 2.062 178.684 176.600 0.037 0.000 1.053 127 K CA 1.442 57.763 56.287 0.056 0.000 0.959 127 K CB -0.055 32.467 32.500 0.037 0.000 0.728 127 K HN 0.045 nan 8.250 nan 0.000 0.447 128 R N -0.069 120.447 120.500 0.028 0.000 2.117 128 R HA -0.179 3.713 4.340 -0.747 0.000 0.243 128 R C 2.383 178.687 176.300 0.007 0.000 1.143 128 R CA 1.359 57.459 56.100 -0.000 0.000 0.968 128 R CB -0.394 29.890 30.300 -0.027 0.000 0.863 128 R HN 0.369 nan 8.270 nan 0.000 0.444 129 A N 1.548 124.385 122.820 0.029 0.000 1.832 129 A HA -0.187 3.684 4.320 -0.747 0.000 0.214 129 A C 1.913 179.515 177.584 0.030 0.000 1.200 129 A CA 1.410 53.466 52.037 0.032 0.000 0.610 129 A CB -0.347 18.688 19.000 0.058 0.000 0.842 129 A HN 0.194 nan 8.150 nan 0.000 0.444 130 K N -0.138 120.287 120.400 0.041 0.000 2.113 130 K HA -0.210 3.661 4.320 -0.747 0.000 0.208 130 K C 1.897 178.511 176.600 0.023 0.000 1.047 130 K CA 1.819 58.128 56.287 0.037 0.000 0.928 130 K CB -0.253 32.274 32.500 0.046 0.000 0.716 130 K HN 0.654 nan 8.250 nan 0.000 0.446 131 E N 0.453 120.663 120.200 0.016 0.000 2.150 131 E HA -0.193 3.709 4.350 -0.747 0.000 0.193 131 E C 1.965 178.564 176.600 -0.002 0.000 0.985 131 E CA 0.794 57.197 56.400 0.004 0.000 0.814 131 E CB 0.068 29.765 29.700 -0.004 0.000 0.752 131 E HN 0.207 nan 8.360 nan 0.000 0.466 132 E N 1.357 121.555 120.200 -0.003 0.000 2.072 132 E HA -0.124 3.778 4.350 -0.747 0.000 0.191 132 E C 1.891 178.488 176.600 -0.005 0.000 0.985 132 E CA 1.415 57.808 56.400 -0.011 0.000 0.801 132 E CB -0.284 29.410 29.700 -0.011 0.000 0.750 132 E HN 0.201 nan 8.360 nan 0.000 0.452 133 A N 0.984 123.811 122.820 0.012 0.000 1.883 133 A HA -0.242 3.630 4.320 -0.747 0.000 0.217 133 A C 2.260 179.865 177.584 0.035 0.000 1.186 133 A CA 1.953 54.008 52.037 0.031 0.000 0.624 133 A CB -0.769 18.250 19.000 0.032 0.000 0.822 133 A HN 0.476 nan 8.150 nan 0.000 0.444 134 E N -0.069 120.144 120.200 0.022 0.000 2.072 134 E HA -0.239 3.662 4.350 -0.747 0.000 0.191 134 E C 2.038 178.646 176.600 0.013 0.000 0.985 134 E CA 1.431 57.843 56.400 0.019 0.000 0.801 134 E CB -0.188 29.520 29.700 0.013 0.000 0.750 134 E HN 0.622 nan 8.360 nan 0.000 0.452 135 K N 0.198 120.598 120.400 0.000 0.000 2.280 135 K HA -0.125 3.747 4.320 -0.747 0.000 0.202 135 K C 1.918 178.506 176.600 -0.020 0.000 1.047 135 K CA 0.994 57.273 56.287 -0.013 0.000 0.942 135 K CB 0.096 32.581 32.500 -0.024 0.000 0.739 135 K HN 0.223 nan 8.250 nan 0.000 0.457 136 L N -0.914 120.302 121.223 -0.011 0.000 2.362 136 L HA 0.252 4.144 4.340 -0.747 0.000 0.204 136 L C 1.142 178.067 176.870 0.091 0.000 1.060 136 L CA 0.265 55.092 54.840 -0.022 0.000 0.827 136 L CB -0.156 41.846 42.059 -0.095 0.000 1.027 136 L HN 0.453 nan 8.230 nan 0.000 0.474 137 G N -0.503 108.357 108.800 0.100 0.000 2.760 137 G HA2 -0.017 3.495 3.960 -0.747 0.000 0.246 137 G HA3 -0.017 3.495 3.960 -0.747 0.000 0.246 137 G C 0.693 175.653 174.900 0.100 0.000 1.359 137 G CA -0.347 44.805 45.100 0.087 0.000 0.861 137 G HN 0.707 nan 8.290 nan 0.000 0.541 138 G N -1.906 106.915 108.800 0.035 0.000 2.230 138 G HA2 0.086 3.597 3.960 -0.747 0.000 0.270 138 G HA3 0.086 3.597 3.960 -0.747 0.000 0.270 138 G C 0.471 175.338 174.900 -0.055 0.000 0.987 138 G CA 1.805 46.890 45.100 -0.025 0.000 0.664 138 G HN 2.192 nan 8.290 nan 0.000 0.539 139 L N 0.439 121.660 121.223 -0.004 0.000 2.441 139 L HA 0.777 4.669 4.340 -0.747 0.000 0.270 139 L C -0.049 176.829 176.870 0.014 0.000 0.973 139 L CA -0.075 54.759 54.840 -0.009 0.000 0.842 139 L CB 2.136 44.205 42.059 0.017 0.000 1.239 139 L HN 0.147 nan 8.230 nan 0.000 0.406 140 T N 5.444 120.003 114.554 0.008 0.000 2.925 140 T HA 0.787 4.689 4.350 -0.747 0.000 0.285 140 T C -0.652 174.065 174.700 0.028 0.000 1.021 140 T CA -0.379 61.732 62.100 0.019 0.000 1.042 140 T CB 0.657 69.535 68.868 0.017 0.000 1.037 140 T HN 0.488 nan 8.240 nan 0.000 0.481 141 I N 2.965 123.558 120.570 0.038 0.000 2.512 141 I HA 0.265 3.987 4.170 -0.747 0.000 0.287 141 I C 0.012 176.165 176.117 0.061 0.000 1.069 141 I CA -0.741 60.590 61.300 0.051 0.000 1.056 141 I CB 2.453 40.484 38.000 0.052 0.000 1.229 141 I HN 0.522 nan 8.210 nan 0.000 0.429 142 T N 3.995 118.590 114.554 0.068 0.000 2.889 142 T HA 0.433 4.334 4.350 -0.747 0.000 0.291 142 T C -0.122 174.629 174.700 0.084 0.000 0.995 142 T CA -0.342 61.802 62.100 0.072 0.000 1.092 142 T CB 1.085 69.995 68.868 0.070 0.000 0.954 142 T HN 0.511 nan 8.240 nan 0.000 0.506 143 S N 1.746 117.503 115.700 0.095 0.000 2.532 143 S HA 0.490 4.511 4.470 -0.747 0.000 0.299 143 S C -0.363 174.319 174.600 0.137 0.000 1.105 143 S CA -0.768 57.503 58.200 0.119 0.000 1.018 143 S CB 1.544 64.828 63.200 0.139 0.000 1.021 143 S HN 0.477 nan 8.310 nan 0.000 0.483 144 V N 3.730 123.731 119.914 0.145 0.000 2.461 144 V HA 0.188 3.860 4.120 -0.747 0.000 0.275 144 V C 0.979 177.241 176.094 0.280 0.000 1.047 144 V CA -0.038 62.368 62.300 0.177 0.000 0.955 144 V CB 0.908 32.809 31.823 0.130 0.000 0.988 144 V HN 0.956 nan 8.190 nan 0.000 0.471 145 E N 2.739 123.127 120.200 0.313 0.000 2.030 145 E HA 0.045 3.947 4.350 -0.747 0.000 0.189 145 E C 0.695 177.609 176.600 0.524 0.000 0.974 145 E CA 1.017 57.706 56.400 0.482 0.000 0.807 145 E CB 0.263 30.140 29.700 0.294 0.000 0.771 145 E HN 0.766 nan 8.360 nan 0.000 0.451 146 S N -0.844 115.101 115.700 0.409 0.000 2.651 146 S HA 0.433 4.454 4.470 -0.747 0.000 0.279 146 S C -1.062 173.770 174.600 0.386 0.000 1.148 146 S CA -0.946 57.462 58.200 0.346 0.000 0.837 146 S CB 1.066 64.511 63.200 0.408 0.000 1.138 146 S HN 0.499 nan 8.310 nan 0.000 0.478 147 W N 0.046 121.433 121.300 0.144 0.000 0.789 147 W HA 0.139 4.352 4.660 -0.745 0.000 0.159 147 W C 0.252 176.736 176.519 -0.060 0.000 0.670 147 W CA -0.209 57.123 57.345 -0.021 0.000 0.759 147 W CB -1.650 27.755 29.460 -0.091 0.000 0.748 147 W HN 0.871 nan 8.180 nan 0.000 0.369 148 Y N 2.352 122.478 120.300 -0.289 0.000 2.333 148 Y HA -0.112 3.992 4.550 -0.743 0.000 0.290 148 Y C 1.682 177.742 175.900 0.268 0.000 1.144 148 Y CA 1.650 59.688 58.100 -0.104 0.000 1.228 148 Y CB -1.254 37.016 38.460 -0.315 0.000 0.985 148 Y HN -0.074 nan 8.280 nan 0.000 0.542 149 D N 0.610 120.629 120.400 -0.634 0.000 2.319 149 D HA -0.047 4.145 4.640 -0.747 0.000 0.230 149 D C -0.216 176.057 176.300 -0.046 0.000 1.094 149 D CA 0.090 53.854 54.000 -0.393 0.000 0.856 149 D CB -0.413 40.024 40.800 -0.604 0.000 0.915 149 D HN 0.539 nan 8.370 nan 0.000 0.517 150 E N 1.589 121.872 120.200 0.139 0.000 2.180 150 E HA 0.162 4.064 4.350 -0.747 0.000 0.283 150 E C -1.801 174.935 176.600 0.227 0.000 1.061 150 E CA -1.931 54.584 56.400 0.191 0.000 0.861 150 E CB 1.467 31.326 29.700 0.266 0.000 1.056 150 E HN -0.189 nan 8.360 nan 0.000 0.407 151 P HA -0.303 nan 4.420 nan 0.000 0.221 151 P C 0.409 177.799 177.300 0.150 0.000 1.160 151 P CA 2.168 65.334 63.100 0.111 0.000 0.933 151 P CB 0.149 31.892 31.700 0.072 0.000 0.793 152 K N -2.437 118.062 120.400 0.166 0.000 2.152 152 K HA -0.172 3.700 4.320 -0.747 0.000 0.206 152 K C 2.055 178.842 176.600 0.311 0.000 1.048 152 K CA 1.260 57.659 56.287 0.187 0.000 0.933 152 K CB -0.608 31.978 32.500 0.143 0.000 0.721 152 K HN 0.160 nan 8.250 nan 0.000 0.447 153 F N 1.259 121.343 119.950 0.222 0.000 2.149 153 F HA -0.123 3.955 4.527 -0.749 0.000 0.294 153 F C 1.907 177.921 175.800 0.357 0.000 1.095 153 F CA 0.759 58.968 58.000 0.348 0.000 1.276 153 F CB -0.370 38.899 39.000 0.449 0.000 1.023 153 F HN -0.314 nan 8.300 nan 0.000 0.480 154 V N -0.012 120.008 119.914 0.175 0.000 2.287 154 V HA -0.329 3.343 4.120 -0.747 0.000 0.248 154 V C 2.338 178.454 176.094 0.037 0.000 1.053 154 V CA 2.448 64.765 62.300 0.029 0.000 1.027 154 V CB -1.436 30.426 31.823 0.064 0.000 0.646 154 V HN 0.405 nan 8.190 nan 0.000 0.447 155 T N -0.813 113.784 114.554 0.072 0.000 2.788 155 T HA -0.246 3.656 4.350 -0.747 0.000 0.268 155 T C 1.730 176.437 174.700 0.010 0.000 1.044 155 T CA 2.057 64.180 62.100 0.040 0.000 1.139 155 T CB -0.415 68.486 68.868 0.055 0.000 0.867 155 T HN 0.624 nan 8.240 nan 0.000 0.454 156 Y N 0.047 120.312 120.300 -0.060 0.000 2.165 156 Y HA -0.197 3.904 4.550 -0.748 0.000 0.286 156 Y C 1.917 177.662 175.900 -0.259 0.000 1.155 156 Y CA 1.078 59.079 58.100 -0.166 0.000 1.164 156 Y CB -0.440 37.898 38.460 -0.203 0.000 0.978 156 Y HN 0.286 nan 8.280 nan 0.000 0.513 157 W N -0.986 120.190 121.300 -0.208 0.000 2.443 157 W HA -0.085 4.128 4.660 -0.745 0.000 0.296 157 W C 2.444 178.809 176.519 -0.257 0.000 1.202 157 W CA 1.286 58.464 57.345 -0.277 0.000 1.312 157 W CB -0.574 28.747 29.460 -0.232 0.000 1.120 157 W HN -0.207 nan 8.180 nan 0.000 0.536 158 V N 0.917 120.840 119.914 0.015 0.000 2.252 158 V HA -0.367 3.305 4.120 -0.747 0.000 0.249 158 V C 1.846 177.886 176.094 -0.091 0.000 1.056 158 V CA 2.302 64.570 62.300 -0.054 0.000 1.022 158 V CB -0.870 30.918 31.823 -0.059 0.000 0.641 158 V HN 0.161 nan 8.190 nan 0.000 0.445 159 D N -0.627 119.697 120.400 -0.127 0.000 2.144 159 D HA -0.129 4.063 4.640 -0.747 0.000 0.199 159 D C 2.398 178.605 176.300 -0.154 0.000 0.984 159 D CA 0.855 54.772 54.000 -0.138 0.000 0.834 159 D CB -0.266 40.445 40.800 -0.149 0.000 0.955 159 D HN 0.320 nan 8.370 nan 0.000 0.465 160 R N 0.753 121.115 120.500 -0.230 0.000 2.070 160 R HA -0.058 3.834 4.340 -0.747 0.000 0.233 160 R C 2.534 178.815 176.300 -0.031 0.000 1.137 160 R CA 0.499 56.490 56.100 -0.180 0.000 0.945 160 R CB -1.164 28.984 30.300 -0.254 0.000 0.845 160 R HN 0.170 nan 8.270 nan 0.000 0.430 161 V N 1.671 121.594 119.914 0.015 0.000 2.515 161 V HA -0.178 3.494 4.120 -0.747 0.000 0.250 161 V C 2.295 178.402 176.094 0.022 0.000 1.058 161 V CA 1.508 63.836 62.300 0.048 0.000 1.064 161 V CB -0.436 31.382 31.823 -0.008 0.000 0.675 161 V HN 0.294 nan 8.190 nan 0.000 0.461 162 K N -0.050 120.319 120.400 -0.051 0.000 2.148 162 K HA -0.148 3.723 4.320 -0.747 0.000 0.204 162 K C 2.141 178.734 176.600 -0.010 0.000 1.050 162 K CA 1.412 57.662 56.287 -0.061 0.000 0.942 162 K CB -0.074 32.377 32.500 -0.082 0.000 0.724 162 K HN 0.596 nan 8.250 nan 0.000 0.446 163 E N -0.273 119.916 120.200 -0.019 0.000 2.112 163 E HA -0.085 3.817 4.350 -0.747 0.000 0.190 163 E C 1.836 178.427 176.600 -0.015 0.000 0.979 163 E CA 1.071 57.460 56.400 -0.019 0.000 0.814 163 E CB 0.054 29.734 29.700 -0.033 0.000 0.762 163 E HN 0.168 nan 8.360 nan 0.000 0.460 164 T N 0.370 114.924 114.554 -0.001 0.000 2.788 164 T HA -0.146 3.755 4.350 -0.747 0.000 0.268 164 T C 1.236 175.802 174.700 -0.224 0.000 1.044 164 T CA 1.078 63.124 62.100 -0.090 0.000 1.139 164 T CB -0.236 68.603 68.868 -0.049 0.000 0.867 164 T HN 0.194 nan 8.240 nan 0.000 0.454 165 Y N 0.731 120.896 120.300 -0.226 0.000 2.519 165 Y HA 0.388 4.489 4.550 -0.748 0.000 0.287 165 Y C 2.156 177.958 175.900 -0.164 0.000 1.128 165 Y CA -0.196 57.772 58.100 -0.221 0.000 1.282 165 Y CB -0.056 38.303 38.460 -0.168 0.000 1.027 165 Y HN 0.147 nan 8.280 nan 0.000 0.551 166 A N -0.955 121.871 122.820 0.009 0.000 2.532 166 A HA 0.283 4.154 4.320 -0.747 0.000 0.273 166 A C 1.325 178.886 177.584 -0.038 0.000 1.342 166 A CA 0.691 52.720 52.037 -0.013 0.000 0.929 166 A CB -0.648 18.348 19.000 -0.007 0.000 1.051 166 A HN 0.314 nan 8.150 nan 0.000 0.521 167 S N -1.521 114.130 115.700 -0.082 0.000 2.769 167 S HA 0.269 4.291 4.470 -0.747 0.000 0.258 167 S C 0.642 175.196 174.600 -0.076 0.000 1.080 167 S CA -0.257 57.906 58.200 -0.062 0.000 0.943 167 S CB -0.594 62.578 63.200 -0.047 0.000 0.893 167 S HN 0.375 nan 8.310 nan 0.000 0.490 168 M N 2.552 122.044 119.600 -0.179 0.000 2.250 168 M HA 0.331 4.362 4.480 -0.747 0.000 0.325 168 M C -2.549 173.711 176.300 -0.067 0.000 1.084 168 M CA -1.320 53.886 55.300 -0.157 0.000 1.161 168 M CB -0.622 31.788 32.600 -0.318 0.000 1.481 168 M HN -0.012 nan 8.290 nan 0.000 0.449 169 P HA 0.070 nan 4.420 nan 0.000 0.272 169 P C 0.012 177.302 177.300 -0.016 0.000 1.240 169 P CA -0.217 62.880 63.100 -0.006 0.000 0.791 169 P CB 0.499 32.208 31.700 0.016 0.000 0.978 170 E N 1.017 121.213 120.200 -0.007 0.000 2.108 170 E HA -0.293 3.609 4.350 -0.747 0.000 0.203 170 E C 1.411 178.009 176.600 -0.003 0.000 1.022 170 E CA 1.868 58.265 56.400 -0.005 0.000 0.823 170 E CB -0.338 29.362 29.700 0.001 0.000 0.744 170 E HN 0.643 nan 8.360 nan 0.000 0.456 171 D N 0.599 121.002 120.400 0.004 0.000 2.144 171 D HA -0.205 3.987 4.640 -0.747 0.000 0.199 171 D C 1.545 177.850 176.300 0.008 0.000 0.984 171 D CA 1.153 55.159 54.000 0.011 0.000 0.834 171 D CB -0.349 40.463 40.800 0.019 0.000 0.955 171 D HN 0.311 nan 8.370 nan 0.000 0.465 172 E N 0.545 120.742 120.200 -0.005 0.000 2.008 172 E HA -0.102 3.800 4.350 -0.747 0.000 0.191 172 E C 2.364 178.912 176.600 -0.087 0.000 0.986 172 E CA 0.169 56.551 56.400 -0.029 0.000 0.807 172 E CB -0.116 29.566 29.700 -0.029 0.000 0.766 172 E HN 0.108 nan 8.360 nan 0.000 0.450 173 R N 1.168 121.598 120.500 -0.117 0.000 2.174 173 R HA -0.240 3.651 4.340 -0.747 0.000 0.253 173 R C 1.267 177.566 176.300 -0.002 0.000 1.165 173 R CA 1.689 57.724 56.100 -0.109 0.000 0.984 173 R CB -0.061 30.207 30.300 -0.052 0.000 0.873 173 R HN 0.275 nan 8.270 nan 0.000 0.456 174 E N -1.118 119.084 120.200 0.003 0.000 2.472 174 E HA -0.016 3.886 4.350 -0.747 0.000 0.196 174 E C -0.069 176.556 176.600 0.042 0.000 1.033 174 E CA 0.040 56.458 56.400 0.030 0.000 0.886 174 E CB 0.282 29.994 29.700 0.021 0.000 0.944 174 E HN 0.157 nan 8.360 nan 0.000 0.492 175 N N 0.716 119.437 118.700 0.035 0.000 2.672 175 N HA 0.231 4.523 4.740 -0.747 0.000 0.295 175 N C -1.538 174.016 175.510 0.074 0.000 1.924 175 N CA -0.099 53.002 53.050 0.084 0.000 0.851 175 N CB 0.912 39.439 38.487 0.067 0.000 1.281 175 N HN 0.049 nan 8.380 nan 0.000 0.494 176 A N 0.513 123.323 122.820 -0.018 0.000 2.387 176 A HA 0.869 4.741 4.320 -0.747 0.000 0.303 176 A C -1.010 176.285 177.584 -0.482 0.000 1.145 176 A CA -0.586 51.303 52.037 -0.245 0.000 0.801 176 A CB 1.346 20.128 19.000 -0.363 0.000 1.342 176 A HN 0.364 nan 8.150 nan 0.000 0.440 177 M N 1.114 120.226 119.600 -0.812 0.000 2.263 177 M HA 0.594 4.625 4.480 -0.747 0.000 0.295 177 M C -2.054 173.954 176.300 -0.486 0.000 1.028 177 M CA -0.942 53.812 55.300 -0.911 0.000 0.921 177 M CB 1.344 32.992 32.600 -1.586 0.000 1.601 177 M HN 0.619 nan 8.290 nan 0.000 0.440 178 L N 6.657 127.739 121.223 -0.235 0.000 2.276 178 L HA 0.681 4.573 4.340 -0.747 0.000 0.286 178 L C -1.480 175.309 176.870 -0.134 0.000 1.061 178 L CA 0.133 54.899 54.840 -0.124 0.000 0.807 178 L CB 0.439 42.476 42.059 -0.037 0.000 1.177 178 L HN 0.780 nan 8.230 nan 0.000 0.429 179 I N 6.025 126.478 120.570 -0.194 0.000 2.410 179 I HA 0.331 4.053 4.170 -0.747 0.000 0.286 179 I C -0.797 175.243 176.117 -0.130 0.000 1.009 179 I CA -0.833 60.380 61.300 -0.145 0.000 1.111 179 I CB 1.819 39.720 38.000 -0.165 0.000 1.262 179 I HN 0.211 nan 8.210 nan 0.000 0.443 180 V N 5.806 125.623 119.914 -0.161 0.000 2.370 180 V HA 0.395 4.067 4.120 -0.747 0.000 0.279 180 V C 0.356 176.262 176.094 -0.312 0.000 1.029 180 V CA -0.153 61.996 62.300 -0.251 0.000 0.870 180 V CB 1.466 33.118 31.823 -0.286 0.000 0.984 180 V HN 0.917 nan 8.190 nan 0.000 0.451 181 S N 4.148 119.686 115.700 -0.270 0.000 2.759 181 S HA 1.021 5.042 4.470 -0.747 0.000 0.310 181 S C -0.445 173.950 174.600 -0.341 0.000 1.123 181 S CA -0.233 57.790 58.200 -0.295 0.000 0.959 181 S CB 2.498 65.673 63.200 -0.042 0.000 1.172 181 S HN 1.572 nan 8.310 nan 0.000 0.539 182 A N -0.190 122.446 122.820 -0.307 0.000 2.583 182 A HA 0.783 4.654 4.320 -0.747 0.000 0.292 182 A C -0.347 177.276 177.584 0.065 0.000 1.045 182 A CA -0.522 51.321 52.037 -0.323 0.000 0.672 182 A CB 0.170 18.829 19.000 -0.568 0.000 1.283 182 A HN 2.046 nan 8.150 nan 0.000 0.419 183 A N 0.775 123.663 122.820 0.114 0.000 2.565 183 A HA 0.510 4.382 4.320 -0.747 0.000 0.237 183 A C 0.812 178.741 177.584 0.575 0.000 1.053 183 A CA 1.079 53.401 52.037 0.475 0.000 0.755 183 A CB -0.183 19.059 19.000 0.403 0.000 0.980 183 A HN 1.985 nan 8.150 nan 0.000 0.506 184 S N 1.191 117.214 115.700 0.538 0.000 2.610 184 S HA 0.716 4.738 4.470 -0.747 0.000 0.273 184 S C -0.360 174.517 174.600 0.461 0.000 1.274 184 S CA -0.472 58.045 58.200 0.529 0.000 1.023 184 S CB 0.033 63.500 63.200 0.443 0.000 0.962 184 S HN 0.569 nan 8.310 nan 0.000 0.523 185 L N 3.012 124.340 121.223 0.175 0.000 2.424 185 L HA 0.495 4.386 4.340 -0.747 0.000 0.258 185 L C -2.507 173.944 176.870 -0.698 0.000 0.995 185 L CA -2.618 52.011 54.840 -0.353 0.000 0.821 185 L CB 2.488 44.307 42.059 -0.399 0.000 1.383 185 L HN 0.475 nan 8.230 nan 0.000 0.410 186 P HA -0.014 nan 4.420 nan 0.000 0.266 186 P C -0.031 176.930 177.300 -0.565 0.000 1.193 186 P CA 0.215 62.623 63.100 -1.154 0.000 0.770 186 P CB 0.496 31.625 31.700 -0.951 0.000 0.836 187 E N 2.762 122.724 120.200 -0.397 0.000 2.268 187 E HA -0.220 3.682 4.350 -0.747 0.000 0.195 187 E C 1.642 178.069 176.600 -0.289 0.000 0.995 187 E CA 0.800 57.026 56.400 -0.291 0.000 0.836 187 E CB -0.204 29.378 29.700 -0.196 0.000 0.763 187 E HN 0.573 nan 8.360 nan 0.000 0.491 188 K N 1.872 122.105 120.400 -0.277 0.000 2.293 188 K HA -0.177 3.695 4.320 -0.747 0.000 0.204 188 K C 1.957 178.227 176.600 -0.549 0.000 1.045 188 K CA 1.425 57.563 56.287 -0.248 0.000 0.933 188 K CB -0.532 31.907 32.500 -0.103 0.000 0.736 188 K HN 0.234 nan 8.250 nan 0.000 0.463 189 I N 1.156 121.362 120.570 -0.607 0.000 3.334 189 I HA -0.114 3.607 4.170 -0.747 0.000 0.282 189 I C 1.648 177.268 176.117 -0.828 0.000 1.313 189 I CA 1.158 61.876 61.300 -0.969 0.000 1.396 189 I CB -0.900 36.854 38.000 -0.409 0.000 1.054 189 I HN 0.313 nan 8.210 nan 0.000 0.495 190 K N 1.214 121.294 120.400 -0.534 0.000 2.155 190 K HA -0.046 3.825 4.320 -0.747 0.000 0.203 190 K C 1.341 177.803 176.600 -0.229 0.000 1.052 190 K CA 0.770 56.882 56.287 -0.292 0.000 0.948 190 K CB -0.316 32.071 32.500 -0.189 0.000 0.728 190 K HN 0.194 nan 8.250 nan 0.000 0.448 191 E N 0.786 120.823 120.200 -0.273 0.000 2.333 191 E HA -0.122 3.780 4.350 -0.747 0.000 0.198 191 E C 0.826 177.647 176.600 0.369 0.000 1.007 191 E CA 0.840 57.286 56.400 0.078 0.000 0.845 191 E CB -0.081 29.785 29.700 0.275 0.000 0.766 191 E HN 0.531 nan 8.360 nan 0.000 0.507 192 F N -0.948 119.017 119.950 0.024 0.000 2.654 192 F HA 0.478 4.556 4.527 -0.749 0.000 0.303 192 F C 1.509 177.342 175.800 0.056 0.000 1.099 192 F CA -0.737 57.287 58.000 0.039 0.000 1.270 192 F CB -0.362 38.666 39.000 0.048 0.000 1.024 192 F HN -0.028 nan 8.300 nan 0.000 0.548 193 G N 0.509 109.379 108.800 0.117 0.000 2.153 193 G HA2 -0.316 3.196 3.960 -0.747 0.000 0.252 193 G HA3 -0.316 3.196 3.960 -0.747 0.000 0.252 193 G C 0.088 175.048 174.900 0.100 0.000 0.994 193 G CA 0.251 45.403 45.100 0.085 0.000 0.698 193 G HN 0.410 nan 8.290 nan 0.000 0.521 194 D N 0.950 121.404 120.400 0.090 0.000 2.661 194 D HA 0.069 4.261 4.640 -0.747 0.000 0.244 194 D C -0.240 176.158 176.300 0.164 0.000 1.196 194 D CA -0.102 53.990 54.000 0.155 0.000 0.881 194 D CB 0.975 41.815 40.800 0.067 0.000 1.141 194 D HN 0.294 nan 8.370 nan 0.000 0.530 195 P HA -0.110 nan 4.420 nan 0.000 0.253 195 P C 1.053 178.478 177.300 0.208 0.000 1.281 195 P CA 0.075 63.280 63.100 0.175 0.000 0.792 195 P CB -0.024 31.767 31.700 0.151 0.000 1.193 196 Y N 2.920 123.287 120.300 0.110 0.000 2.097 196 Y HA -0.103 3.995 4.550 -0.754 0.000 0.282 196 Y C -0.692 175.268 175.900 0.100 0.000 1.152 196 Y CA 1.644 59.794 58.100 0.083 0.000 1.136 196 Y CB -1.919 36.583 38.460 0.069 0.000 0.975 196 Y HN 0.065 nan 8.280 nan 0.000 0.498 197 P HA -0.148 nan 4.420 nan 0.000 0.215 197 P C 1.235 178.618 177.300 0.139 0.000 1.157 197 P CA 2.384 65.591 63.100 0.179 0.000 0.868 197 P CB -0.025 31.734 31.700 0.099 0.000 0.788 198 D N -0.907 119.515 120.400 0.036 0.000 2.178 198 D HA -0.140 4.052 4.640 -0.747 0.000 0.202 198 D C 1.989 178.305 176.300 0.027 0.000 0.974 198 D CA 0.983 54.994 54.000 0.019 0.000 0.841 198 D CB -0.388 40.415 40.800 0.005 0.000 0.953 198 D HN 0.359 nan 8.370 nan 0.000 0.478 199 Q N -0.022 119.723 119.800 -0.092 0.000 2.167 199 Q HA -0.099 3.793 4.340 -0.747 0.000 0.202 199 Q C 2.168 177.997 176.000 -0.284 0.000 0.970 199 Q CA 0.434 56.038 55.803 -0.331 0.000 0.855 199 Q CB -0.019 28.387 28.738 -0.554 0.000 0.911 199 Q HN 0.161 nan 8.270 nan 0.000 0.438 200 L N 0.028 120.988 121.223 -0.439 0.000 2.056 200 L HA -0.153 3.739 4.340 -0.747 0.000 0.207 200 L C 1.753 178.454 176.870 -0.282 0.000 1.078 200 L CA 1.986 56.457 54.840 -0.615 0.000 0.749 200 L CB -0.492 41.016 42.059 -0.919 0.000 0.901 200 L HN 0.156 nan 8.230 nan 0.000 0.433 201 H N -1.078 117.886 119.070 -0.178 0.000 2.423 201 H HA -0.110 3.997 4.556 -0.749 0.000 0.297 201 H C 2.111 177.449 175.328 0.017 0.000 1.075 201 H CA 1.467 57.487 56.048 -0.047 0.000 1.342 201 H CB 0.097 29.864 29.762 0.007 0.000 1.395 201 H HN 0.372 nan 8.280 nan 0.000 0.530 202 E N 0.136 120.436 120.200 0.166 0.000 2.072 202 E HA -0.086 3.816 4.350 -0.747 0.000 0.190 202 E C 2.274 178.990 176.600 0.194 0.000 0.982 202 E CA 1.344 57.872 56.400 0.214 0.000 0.803 202 E CB -0.135 29.787 29.700 0.370 0.000 0.755 202 E HN 0.234 nan 8.360 nan 0.000 0.453 203 S N 0.305 116.147 115.700 0.237 0.000 2.382 203 S HA -0.167 3.855 4.470 -0.747 0.000 0.228 203 S C 1.944 176.524 174.600 -0.032 0.000 1.027 203 S CA 1.003 59.324 58.200 0.201 0.000 0.991 203 S CB -0.536 62.839 63.200 0.292 0.000 0.823 203 S HN 0.497 nan 8.310 nan 0.000 0.469 204 A N 2.363 125.121 122.820 -0.103 0.000 1.841 204 A HA -0.192 3.679 4.320 -0.747 0.000 0.216 204 A C 2.092 179.441 177.584 -0.392 0.000 1.199 204 A CA 1.754 53.650 52.037 -0.235 0.000 0.621 204 A CB -0.693 18.227 19.000 -0.134 0.000 0.835 204 A HN 0.317 nan 8.150 nan 0.000 0.445 205 K N -0.153 120.111 120.400 -0.228 0.000 2.113 205 K HA -0.121 3.751 4.320 -0.747 0.000 0.208 205 K C 1.959 178.429 176.600 -0.218 0.000 1.047 205 K CA 1.608 57.750 56.287 -0.241 0.000 0.928 205 K CB -0.489 32.025 32.500 0.023 0.000 0.716 205 K HN 0.558 nan 8.250 nan 0.000 0.446 206 L N 0.210 121.361 121.223 -0.120 0.000 2.027 206 L HA -0.142 3.750 4.340 -0.747 0.000 0.206 206 L C 2.522 179.310 176.870 -0.137 0.000 1.074 206 L CA 0.987 55.776 54.840 -0.085 0.000 0.745 206 L CB -0.299 41.753 42.059 -0.010 0.000 0.898 206 L HN 0.107 nan 8.230 nan 0.000 0.433 207 I N -0.272 120.190 120.570 -0.181 0.000 2.286 207 I HA -0.224 3.498 4.170 -0.747 0.000 0.245 207 I C 2.784 178.738 176.117 -0.272 0.000 1.104 207 I CA 1.048 62.231 61.300 -0.194 0.000 1.397 207 I CB -0.412 37.462 38.000 -0.211 0.000 1.072 207 I HN 0.175 nan 8.210 nan 0.000 0.417 208 A N 0.394 122.957 122.820 -0.428 0.000 1.898 208 A HA -0.256 3.616 4.320 -0.747 0.000 0.216 208 A C 2.304 179.681 177.584 -0.345 0.000 1.181 208 A CA 1.844 53.583 52.037 -0.496 0.000 0.620 208 A CB -0.630 17.782 19.000 -0.980 0.000 0.819 208 A HN 0.494 nan 8.150 nan 0.000 0.442 209 E N -0.408 119.613 120.200 -0.299 0.000 2.153 209 E HA -0.098 3.804 4.350 -0.747 0.000 0.194 209 E C 1.949 178.463 176.600 -0.143 0.000 0.988 209 E CA 0.999 57.294 56.400 -0.175 0.000 0.811 209 E CB -0.390 29.236 29.700 -0.124 0.000 0.746 209 E HN 0.509 nan 8.360 nan 0.000 0.466 210 G N 0.547 109.257 108.800 -0.150 0.000 2.402 210 G HA2 -0.177 3.335 3.960 -0.747 0.000 0.216 210 G HA3 -0.177 3.335 3.960 -0.747 0.000 0.216 210 G C 1.494 176.315 174.900 -0.132 0.000 1.162 210 G CA 0.615 45.646 45.100 -0.115 0.000 0.777 210 G HN 0.361 nan 8.290 nan 0.000 0.539 211 A N -0.206 122.505 122.820 -0.182 0.000 2.251 211 A HA 0.484 4.356 4.320 -0.747 0.000 0.209 211 A C 1.794 179.238 177.584 -0.234 0.000 1.187 211 A CA 1.144 53.053 52.037 -0.214 0.000 0.823 211 A CB -0.500 18.330 19.000 -0.284 0.000 0.846 211 A HN 1.617 nan 8.150 nan 0.000 0.486 212 G N -0.899 107.784 108.800 -0.195 0.000 2.256 212 G HA2 -0.142 3.370 3.960 -0.747 0.000 0.272 212 G HA3 -0.142 3.370 3.960 -0.747 0.000 0.272 212 G C -0.135 174.643 174.900 -0.203 0.000 1.076 212 G CA 0.232 45.234 45.100 -0.163 0.000 0.882 212 G HN 0.864 nan 8.290 nan 0.000 0.497 213 V N 0.954 120.719 119.914 -0.247 0.000 2.357 213 V HA 0.511 4.183 4.120 -0.747 0.000 0.284 213 V C 1.324 177.357 176.094 -0.101 0.000 1.018 213 V CA 0.303 62.451 62.300 -0.254 0.000 0.841 213 V CB 1.461 33.025 31.823 -0.432 0.000 0.991 213 V HN 0.712 nan 8.190 nan 0.000 0.437 214 S N 2.706 118.390 115.700 -0.027 0.000 2.458 214 S HA 0.138 4.159 4.470 -0.747 0.000 0.223 214 S C 0.584 175.255 174.600 0.118 0.000 1.019 214 S CA 0.004 58.241 58.200 0.061 0.000 0.937 214 S CB 0.098 63.314 63.200 0.025 0.000 0.788 214 S HN 0.679 nan 8.310 nan 0.000 0.511 215 E N 2.043 122.270 120.200 0.046 0.000 2.152 215 E HA 0.442 4.344 4.350 -0.747 0.000 0.285 215 E C -0.833 175.781 176.600 0.023 0.000 1.043 215 E CA -0.223 56.165 56.400 -0.020 0.000 0.839 215 E CB 0.602 30.249 29.700 -0.088 0.000 1.069 215 E HN 0.716 nan 8.360 nan 0.000 0.399 216 Y N -0.032 120.164 120.300 -0.173 0.000 2.677 216 Y HA 0.696 4.797 4.550 -0.749 0.000 0.334 216 Y C -1.797 174.009 175.900 -0.156 0.000 1.196 216 Y CA -1.223 56.764 58.100 -0.189 0.000 1.059 216 Y CB 0.729 39.083 38.460 -0.175 0.000 1.315 216 Y HN 0.392 nan 8.280 nan 0.000 0.455 217 A N 0.862 123.632 122.820 -0.083 0.000 2.566 217 A HA 0.836 4.708 4.320 -0.747 0.000 0.292 217 A C -2.104 175.420 177.584 -0.100 0.000 1.112 217 A CA -0.834 51.113 52.037 -0.150 0.000 0.707 217 A CB 1.822 20.764 19.000 -0.097 0.000 1.302 217 A HN 1.022 nan 8.150 nan 0.000 0.409 218 V N 1.404 121.204 119.914 -0.189 0.000 2.349 218 V HA 0.638 4.310 4.120 -0.747 0.000 0.284 218 V C 0.661 176.554 176.094 -0.334 0.000 1.014 218 V CA 0.212 62.304 62.300 -0.346 0.000 0.826 218 V CB 0.956 32.402 31.823 -0.628 0.000 1.009 218 V HN 1.281 nan 8.190 nan 0.000 0.431 219 G N 2.912 111.497 108.800 -0.358 0.000 2.667 219 G HA2 0.740 4.251 3.960 -0.747 0.000 0.310 219 G HA3 0.740 4.251 3.960 -0.747 0.000 0.310 219 G C -1.742 172.809 174.900 -0.581 0.000 1.259 219 G CA -0.588 44.361 45.100 -0.251 0.000 1.019 219 G HN 0.515 nan 8.290 nan 0.000 0.496 220 W N -1.253 120.061 121.300 0.023 0.000 2.967 220 W HA 0.676 4.888 4.660 -0.747 0.000 0.342 220 W C 0.066 176.632 176.519 0.077 0.000 1.162 220 W CA -0.558 56.814 57.345 0.045 0.000 1.085 220 W CB 1.637 31.130 29.460 0.056 0.000 1.460 220 W HN 0.812 nan 8.180 nan 0.000 0.584 221 Q N -1.570 118.443 119.800 0.354 0.000 2.804 221 Q HA 0.485 4.377 4.340 -0.747 0.000 0.302 221 Q C -0.506 175.618 176.000 0.206 0.000 0.885 221 Q CA -0.805 55.131 55.803 0.222 0.000 0.759 221 Q CB 1.390 30.225 28.738 0.162 0.000 1.465 221 Q HN 0.397 nan 8.270 nan 0.000 0.432 222 S N -0.564 115.191 115.700 0.091 0.000 3.614 222 S HA -0.238 3.784 4.470 -0.747 0.000 0.360 222 S C -0.304 174.288 174.600 -0.014 0.000 1.023 222 S CA 1.504 59.727 58.200 0.037 0.000 1.114 222 S CB -1.938 61.291 63.200 0.049 0.000 0.907 222 S HN 0.666 nan 8.310 nan 0.000 0.470 223 E N 0.638 120.767 120.200 -0.118 0.000 2.354 223 E HA 0.559 4.461 4.350 -0.747 0.000 0.269 223 E C 0.967 177.093 176.600 -0.791 0.000 1.036 223 E CA -0.325 55.802 56.400 -0.455 0.000 0.876 223 E CB 0.624 30.065 29.700 -0.432 0.000 1.009 223 E HN 0.313 nan 8.360 nan 0.000 0.416 224 G N 1.896 109.895 108.800 -1.334 0.000 2.611 224 G HA2 -0.015 3.496 3.960 -0.747 0.000 0.273 224 G HA3 -0.015 3.496 3.960 -0.747 0.000 0.273 224 G C -0.635 173.781 174.900 -0.808 0.000 1.305 224 G CA -0.719 43.915 45.100 -0.776 0.000 1.010 224 G HN 0.768 nan 8.290 nan 0.000 0.509 225 N N -0.726 117.791 118.700 -0.305 0.000 2.446 225 N HA 0.520 4.812 4.740 -0.747 0.000 0.265 225 N C -0.654 174.875 175.510 0.033 0.000 0.975 225 N CA -0.397 52.547 53.050 -0.177 0.000 0.928 225 N CB 1.042 39.467 38.487 -0.104 0.000 1.160 225 N HN 0.699 nan 8.380 nan 0.000 0.495 226 T N 0.304 114.933 114.554 0.125 0.000 2.821 226 T HA 0.386 4.288 4.350 -0.747 0.000 0.306 226 T C -2.022 172.795 174.700 0.195 0.000 1.313 226 T CA -0.946 61.295 62.100 0.235 0.000 1.012 226 T CB 1.590 70.706 68.868 0.413 0.000 1.298 226 T HN 0.231 nan 8.240 nan 0.000 0.502 227 P HA -0.007 nan 4.420 nan 0.000 0.215 227 P C 0.169 177.540 177.300 0.119 0.000 1.157 227 P CA 1.002 64.165 63.100 0.105 0.000 0.863 227 P CB -0.418 31.328 31.700 0.077 0.000 0.787 228 D N 1.844 122.320 120.400 0.128 0.000 2.414 228 D HA 0.079 4.270 4.640 -0.747 0.000 0.242 228 D C -2.133 174.258 176.300 0.153 0.000 1.129 228 D CA -1.610 52.444 54.000 0.091 0.000 0.885 228 D CB 0.075 40.895 40.800 0.033 0.000 1.198 228 D HN 0.168 nan 8.370 nan 0.000 0.437 229 P HA 0.069 nan 4.420 nan 0.000 0.269 229 P C -0.947 176.416 177.300 0.105 0.000 1.209 229 P CA -0.217 62.963 63.100 0.133 0.000 0.776 229 P CB 0.409 32.135 31.700 0.044 0.000 0.876 230 W N 0.899 122.145 121.300 -0.091 0.000 2.736 230 W HA 0.439 5.114 4.660 0.025 0.000 0.355 230 W C 0.107 176.496 176.519 -0.218 0.000 1.102 230 W CA -0.758 56.504 57.345 -0.139 0.000 1.164 230 W CB 0.548 29.947 29.460 -0.103 0.000 1.422 230 W HN 0.166 nan 8.180 nan 0.000 0.572 231 L N 2.509 123.645 121.223 -0.145 0.000 2.525 231 L HA 0.322 4.214 4.340 -0.747 0.000 0.278 231 L C 0.873 177.468 176.870 -0.459 0.000 1.218 231 L CA 0.619 55.142 54.840 -0.529 0.000 0.878 231 L CB -0.607 40.761 42.059 -1.152 0.000 1.127 231 L HN 0.578 nan 8.230 nan 0.000 0.492 232 G N 3.538 112.116 108.800 -0.370 0.000 2.730 232 G HA2 0.733 4.245 3.960 -0.747 0.000 0.289 232 G HA3 0.733 4.245 3.960 -0.747 0.000 0.289 232 G C -2.859 172.130 174.900 0.149 0.000 1.341 232 G CA -0.850 44.216 45.100 -0.057 0.000 0.932 232 G HN 0.413 nan 8.290 nan 0.000 0.481 233 P HA 0.300 nan 4.420 nan 0.000 0.284 233 P C -0.996 176.476 177.300 0.287 0.000 1.258 233 P CA -0.354 62.873 63.100 0.210 0.000 0.824 233 P CB 2.112 33.905 31.700 0.155 0.000 1.038 234 D N 0.179 120.693 120.400 0.191 0.000 2.382 234 D HA 0.010 4.201 4.640 -0.747 0.000 0.240 234 D C 1.548 177.933 176.300 0.141 0.000 1.146 234 D CA -0.405 53.701 54.000 0.178 0.000 0.897 234 D CB 0.895 41.753 40.800 0.098 0.000 1.197 234 D HN 0.138 nan 8.370 nan 0.000 0.432 235 V N 0.953 120.945 119.914 0.130 0.000 2.392 235 V HA -0.292 3.379 4.120 -0.747 0.000 0.249 235 V C 1.881 178.032 176.094 0.095 0.000 1.059 235 V CA 1.595 63.972 62.300 0.128 0.000 1.051 235 V CB -1.111 30.799 31.823 0.146 0.000 0.658 235 V HN 0.621 nan 8.190 nan 0.000 0.455 236 Q N 0.189 120.009 119.800 0.034 0.000 2.084 236 Q HA -0.180 3.711 4.340 -0.747 0.000 0.202 236 Q C 2.168 178.169 176.000 0.000 0.000 0.978 236 Q CA 1.940 57.732 55.803 -0.018 0.000 0.844 236 Q CB -0.260 28.445 28.738 -0.055 0.000 0.898 236 Q HN 0.700 nan 8.270 nan 0.000 0.426 237 D N 0.234 120.652 120.400 0.030 0.000 2.194 237 D HA -0.095 4.097 4.640 -0.747 0.000 0.204 237 D C 1.808 178.147 176.300 0.065 0.000 0.964 237 D CA 0.605 54.630 54.000 0.041 0.000 0.846 237 D CB 0.146 40.975 40.800 0.048 0.000 0.962 237 D HN 0.130 nan 8.370 nan 0.000 0.490 238 L N 0.608 121.882 121.223 0.085 0.000 2.179 238 L HA 0.002 3.894 4.340 -0.747 0.000 0.208 238 L C 2.072 179.018 176.870 0.127 0.000 1.096 238 L CA 1.433 56.339 54.840 0.109 0.000 0.779 238 L CB -0.493 41.634 42.059 0.114 0.000 0.922 238 L HN -0.173 nan 8.230 nan 0.000 0.443 239 T N -0.620 113.981 114.554 0.077 0.000 2.951 239 T HA -0.122 3.780 4.350 -0.747 0.000 0.268 239 T C 1.967 176.610 174.700 -0.094 0.000 1.073 239 T CA 1.312 63.380 62.100 -0.054 0.000 1.134 239 T CB -0.126 68.677 68.868 -0.108 0.000 0.884 239 T HN 0.325 nan 8.240 nan 0.000 0.479 240 R N 0.378 120.884 120.500 0.010 0.000 2.189 240 R HA 0.032 3.924 4.340 -0.747 0.000 0.203 240 R C 1.930 178.330 176.300 0.167 0.000 1.012 240 R CA 0.874 57.019 56.100 0.074 0.000 1.015 240 R CB 0.031 30.349 30.300 0.030 0.000 0.938 240 R HN 0.252 nan 8.270 nan 0.000 0.472 241 D N 0.212 120.695 120.400 0.139 0.000 2.137 241 D HA -0.077 4.114 4.640 -0.747 0.000 0.202 241 D C 1.874 178.281 176.300 0.178 0.000 0.970 241 D CA 0.860 54.938 54.000 0.130 0.000 0.837 241 D CB 0.121 40.981 40.800 0.101 0.000 0.981 241 D HN 0.178 nan 8.370 nan 0.000 0.475 242 L N -0.316 121.069 121.223 0.271 0.000 2.131 242 L HA -0.086 3.806 4.340 -0.747 0.000 0.210 242 L C 2.133 179.278 176.870 0.458 0.000 1.092 242 L CA 0.633 55.714 54.840 0.401 0.000 0.759 242 L CB -0.468 41.923 42.059 0.552 0.000 0.903 242 L HN 0.152 nan 8.230 nan 0.000 0.435 243 F N 1.295 121.437 119.950 0.320 0.000 2.098 243 F HA -0.148 3.931 4.527 -0.748 0.000 0.294 243 F C 2.371 178.215 175.800 0.074 0.000 1.107 243 F CA 1.430 59.577 58.000 0.245 0.000 1.234 243 F CB -0.254 38.862 39.000 0.194 0.000 1.002 243 F HN 0.008 nan 8.300 nan 0.000 0.472 244 E N -0.206 119.948 120.200 -0.076 0.000 2.331 244 E HA -0.272 3.630 4.350 -0.747 0.000 0.199 244 E C 1.876 178.351 176.600 -0.208 0.000 1.008 244 E CA 1.324 57.596 56.400 -0.214 0.000 0.843 244 E CB -0.247 29.437 29.700 -0.027 0.000 0.761 244 E HN 0.735 nan 8.360 nan 0.000 0.507 245 Q N -0.626 119.088 119.800 -0.143 0.000 2.423 245 Q HA 0.103 3.994 4.340 -0.747 0.000 0.231 245 Q C 1.655 177.540 176.000 -0.192 0.000 0.894 245 Q CA 0.073 55.802 55.803 -0.124 0.000 0.938 245 Q CB 0.427 29.141 28.738 -0.040 0.000 1.079 245 Q HN -0.088 nan 8.270 nan 0.000 0.552 246 K N 0.198 120.432 120.400 -0.276 0.000 2.387 246 K HA 0.214 4.085 4.320 -0.747 0.000 0.197 246 K C 0.766 177.031 176.600 -0.559 0.000 1.127 246 K CA 0.862 56.863 56.287 -0.478 0.000 0.950 246 K CB 1.046 33.047 32.500 -0.832 0.000 1.017 246 K HN 0.365 nan 8.250 nan 0.000 0.519 247 G N 2.393 110.889 108.800 -0.508 0.000 2.248 247 G HA2 -0.258 3.254 3.960 -0.747 0.000 0.263 247 G HA3 -0.258 3.254 3.960 -0.747 0.000 0.263 247 G C -0.532 174.389 174.900 0.035 0.000 1.082 247 G CA -0.168 44.725 45.100 -0.345 0.000 0.863 247 G HN 0.106 nan 8.290 nan 0.000 0.495 248 Y N -0.085 120.426 120.300 0.353 0.000 2.610 248 Y HA 0.205 4.307 4.550 -0.747 0.000 0.332 248 Y C 1.946 177.994 175.900 0.247 0.000 1.201 248 Y CA 0.697 58.864 58.100 0.111 0.000 1.465 248 Y CB 0.558 38.786 38.460 -0.386 0.000 1.283 248 Y HN 0.409 nan 8.280 nan 0.000 0.563 249 Q N 1.892 121.837 119.800 0.242 0.000 2.451 249 Q HA 0.311 4.203 4.340 -0.747 0.000 0.206 249 Q C -0.028 176.085 176.000 0.189 0.000 0.947 249 Q CA 0.600 56.524 55.803 0.202 0.000 0.937 249 Q CB 0.345 29.156 28.738 0.121 0.000 1.025 249 Q HN 0.686 nan 8.270 nan 0.000 0.511 250 A N 0.089 122.983 122.820 0.123 0.000 2.608 250 A HA 0.669 4.541 4.320 -0.747 0.000 0.292 250 A C -1.869 175.635 177.584 -0.133 0.000 1.066 250 A CA -0.655 51.473 52.037 0.152 0.000 0.676 250 A CB 1.041 20.104 19.000 0.105 0.000 1.277 250 A HN 0.103 nan 8.150 nan 0.000 0.413 251 F N 0.310 120.240 119.950 -0.032 0.000 2.561 251 F HA 0.580 4.660 4.527 -0.746 0.000 0.313 251 F C -0.239 175.377 175.800 -0.306 0.000 1.126 251 F CA -0.790 57.062 58.000 -0.246 0.000 0.918 251 F CB 2.485 41.288 39.000 -0.327 0.000 1.199 251 F HN 0.329 nan 8.300 nan 0.000 0.444 252 V N 3.977 123.733 119.914 -0.265 0.000 2.384 252 V HA 0.390 4.062 4.120 -0.747 0.000 0.287 252 V C -0.902 175.007 176.094 -0.308 0.000 1.020 252 V CA -0.992 61.200 62.300 -0.181 0.000 0.850 252 V CB 1.060 32.825 31.823 -0.096 0.000 0.987 252 V HN 0.532 nan 8.190 nan 0.000 0.436 253 Y N 3.196 123.425 120.300 -0.119 0.000 2.334 253 Y HA 0.646 4.748 4.550 -0.746 0.000 0.328 253 Y C 0.179 176.018 175.900 -0.103 0.000 1.130 253 Y CA -0.868 57.175 58.100 -0.094 0.000 1.163 253 Y CB 1.835 40.247 38.460 -0.080 0.000 1.207 253 Y HN 0.316 nan 8.280 nan 0.000 0.471 254 V N 4.613 124.499 119.914 -0.047 0.000 2.439 254 V HA 0.255 3.927 4.120 -0.747 0.000 0.277 254 V C -2.484 173.382 176.094 -0.380 0.000 1.008 254 V CA -1.760 60.335 62.300 -0.342 0.000 0.846 254 V CB 1.566 33.091 31.823 -0.497 0.000 1.031 254 V HN 0.584 nan 8.190 nan 0.000 0.441 255 P HA 0.090 nan 4.420 nan 0.000 0.228 255 P C 1.222 178.456 177.300 -0.110 0.000 1.748 255 P CA 0.290 63.392 63.100 0.004 0.000 0.909 255 P CB 0.694 32.579 31.700 0.308 0.000 1.882 256 V N 1.522 121.165 119.914 -0.453 0.000 2.511 256 V HA -0.262 3.409 4.120 -0.747 0.000 0.257 256 V C 2.111 178.212 176.094 0.012 0.000 1.088 256 V CA 2.809 64.889 62.300 -0.366 0.000 1.098 256 V CB -1.104 30.466 31.823 -0.421 0.000 0.674 256 V HN 0.425 nan 8.190 nan 0.000 0.470 257 G N -1.597 107.103 108.800 -0.167 0.000 2.471 257 G HA2 -0.047 3.465 3.960 -0.747 0.000 0.219 257 G HA3 -0.047 3.465 3.960 -0.747 0.000 0.219 257 G C 0.353 174.946 174.900 -0.512 0.000 1.125 257 G CA 0.297 45.194 45.100 -0.338 0.000 0.775 257 G HN 0.524 nan 8.290 nan 0.000 0.548 258 F N -1.375 118.702 119.950 0.212 0.000 2.523 258 F HA 0.485 4.556 4.527 -0.760 0.000 0.329 258 F C 0.808 176.777 175.800 0.281 0.000 1.061 258 F CA -1.179 56.962 58.000 0.235 0.000 0.967 258 F CB 2.029 41.144 39.000 0.192 0.000 1.218 258 F HN -0.122 nan 8.300 nan 0.000 0.480 259 V N -2.055 118.098 119.914 0.398 0.000 3.432 259 V HA 0.766 4.438 4.120 -0.747 0.000 0.298 259 V C 0.156 176.267 176.094 0.027 0.000 1.464 259 V CA 0.281 62.683 62.300 0.170 0.000 1.046 259 V CB -0.243 31.707 31.823 0.211 0.000 0.887 259 V HN 0.775 nan 8.190 nan 0.000 0.441 260 A N -0.421 122.437 122.820 0.063 0.000 2.530 260 A HA 0.725 4.597 4.320 -0.747 0.000 0.288 260 A C -1.251 176.225 177.584 -0.180 0.000 1.172 260 A CA -0.472 51.481 52.037 -0.139 0.000 0.733 260 A CB 1.114 19.911 19.000 -0.339 0.000 1.320 260 A HN 0.139 nan 8.150 nan 0.000 0.419 261 D N 2.059 122.333 120.400 -0.210 0.000 2.508 261 D HA 0.263 4.455 4.640 -0.747 0.000 0.224 261 D C -0.560 175.691 176.300 -0.081 0.000 1.171 261 D CA 0.557 54.507 54.000 -0.084 0.000 1.006 261 D CB -0.248 40.549 40.800 -0.004 0.000 1.073 261 D HN 0.361 nan 8.370 nan 0.000 0.513 262 H N 0.801 119.905 119.070 0.055 0.000 2.616 262 H HA 0.106 4.214 4.556 -0.747 0.000 0.353 262 H C 1.247 176.574 175.328 -0.002 0.000 1.170 262 H CA -0.939 55.138 56.048 0.048 0.000 1.212 262 H CB 1.629 31.420 29.762 0.048 0.000 1.653 262 H HN 0.040 nan 8.280 nan 0.000 0.537 263 L N 1.468 122.806 121.223 0.191 0.000 2.198 263 L HA -0.280 3.611 4.340 -0.747 0.000 0.218 263 L C 1.620 178.485 176.870 -0.008 0.000 1.084 263 L CA 1.748 56.614 54.840 0.043 0.000 0.779 263 L CB -0.443 41.583 42.059 -0.055 0.000 0.890 263 L HN 0.601 nan 8.230 nan 0.000 0.439 264 E N -1.494 118.636 120.200 -0.118 0.000 2.110 264 E HA -0.141 3.761 4.350 -0.747 0.000 0.193 264 E C 2.155 178.594 176.600 -0.268 0.000 0.988 264 E CA 1.455 57.664 56.400 -0.317 0.000 0.804 264 E CB -0.197 28.989 29.700 -0.857 0.000 0.745 264 E HN 0.436 nan 8.360 nan 0.000 0.458 265 V N -0.170 119.633 119.914 -0.185 0.000 2.672 265 V HA -0.004 3.668 4.120 -0.747 0.000 0.242 265 V C 2.041 178.150 176.094 0.025 0.000 1.059 265 V CA 0.585 62.856 62.300 -0.049 0.000 1.081 265 V CB -0.212 31.625 31.823 0.023 0.000 0.752 265 V HN 0.192 nan 8.190 nan 0.000 0.472 266 L N -1.464 119.788 121.223 0.049 0.000 2.217 266 L HA -0.117 3.775 4.340 -0.747 0.000 0.211 266 L C 2.251 179.185 176.870 0.107 0.000 1.107 266 L CA 1.868 56.756 54.840 0.080 0.000 0.783 266 L CB -0.304 41.812 42.059 0.095 0.000 0.919 266 L HN 0.425 nan 8.230 nan 0.000 0.442 267 Y N 0.243 120.511 120.300 -0.053 0.000 2.453 267 Y HA -0.025 4.072 4.550 -0.754 0.000 0.273 267 Y C 2.237 178.135 175.900 -0.004 0.000 1.130 267 Y CA 0.524 58.600 58.100 -0.039 0.000 1.271 267 Y CB -0.035 38.361 38.460 -0.106 0.000 1.253 267 Y HN 0.031 nan 8.280 nan 0.000 0.512 268 D N 0.352 120.801 120.400 0.082 0.000 2.280 268 D HA -0.194 3.998 4.640 -0.747 0.000 0.206 268 D C 0.984 177.201 176.300 -0.137 0.000 0.988 268 D CA 1.315 55.294 54.000 -0.035 0.000 0.886 268 D CB 0.063 40.861 40.800 -0.003 0.000 0.914 268 D HN 0.459 nan 8.370 nan 0.000 0.473 269 N N 0.187 118.813 118.700 -0.123 0.000 2.804 269 N HA -0.058 4.234 4.740 -0.747 0.000 0.233 269 N C 1.044 176.422 175.510 -0.221 0.000 1.020 269 N CA 0.190 53.145 53.050 -0.159 0.000 1.164 269 N CB -0.269 38.199 38.487 -0.031 0.000 1.571 269 N HN -0.094 nan 8.380 nan 0.000 0.551 270 D N -0.033 120.307 120.400 -0.099 0.000 2.357 270 D HA -0.142 4.049 4.640 -0.747 0.000 0.216 270 D C 1.033 177.123 176.300 -0.350 0.000 0.973 270 D CA 1.054 54.928 54.000 -0.211 0.000 0.912 270 D CB 0.101 40.893 40.800 -0.013 0.000 0.900 270 D HN 0.385 nan 8.370 nan 0.000 0.501 271 Y N 0.153 120.159 120.300 -0.489 0.000 3.059 271 Y HA 0.193 4.291 4.550 -0.752 0.000 0.212 271 Y C 1.737 177.314 175.900 -0.537 0.000 0.947 271 Y CA 0.334 58.108 58.100 -0.544 0.000 1.571 271 Y CB -0.025 38.008 38.460 -0.711 0.000 1.432 271 Y HN -0.241 nan 8.280 nan 0.000 0.450 272 E N -0.251 119.480 120.200 -0.780 0.000 2.130 272 E HA -0.252 3.649 4.350 -0.747 0.000 0.196 272 E C 2.069 178.346 176.600 -0.539 0.000 0.998 272 E CA 1.739 57.701 56.400 -0.730 0.000 0.806 272 E CB -0.309 29.142 29.700 -0.414 0.000 0.738 272 E HN 0.450 nan 8.360 nan 0.000 0.459 273 C N 0.307 119.317 119.300 -0.483 0.000 2.485 273 C HA 0.022 4.034 4.460 -0.747 0.000 0.278 273 C C 2.445 177.167 174.990 -0.447 0.000 1.356 273 C CA 0.225 58.994 59.018 -0.415 0.000 1.747 273 C CB -0.336 27.073 27.740 -0.552 0.000 2.001 273 C HN 0.291 nan 8.230 nan 0.000 0.501 274 K N 1.370 121.347 120.400 -0.704 0.000 2.211 274 K HA -0.037 3.834 4.320 -0.747 0.000 0.203 274 K C 1.641 177.947 176.600 -0.488 0.000 1.050 274 K CA 1.350 57.183 56.287 -0.757 0.000 0.945 274 K CB -0.424 31.568 32.500 -0.846 0.000 0.732 274 K HN 0.296 nan 8.250 nan 0.000 0.451 275 V N -0.220 119.360 119.914 -0.557 0.000 2.453 275 V HA -0.162 3.509 4.120 -0.747 0.000 0.247 275 V C 2.143 178.035 176.094 -0.337 0.000 1.048 275 V CA 1.443 63.453 62.300 -0.484 0.000 1.049 275 V CB -0.095 31.331 31.823 -0.662 0.000 0.672 275 V HN 0.112 nan 8.190 nan 0.000 0.457 276 V N 0.759 120.481 119.914 -0.321 0.000 2.323 276 V HA -0.214 3.457 4.120 -0.747 0.000 0.244 276 V C 2.864 178.804 176.094 -0.257 0.000 1.041 276 V CA 2.380 64.528 62.300 -0.253 0.000 1.025 276 V CB -1.148 30.540 31.823 -0.225 0.000 0.656 276 V HN 0.805 nan 8.190 nan 0.000 0.451 277 T N -1.410 113.004 114.554 -0.233 0.000 2.720 277 T HA -0.285 3.616 4.350 -0.747 0.000 0.268 277 T C 1.520 176.105 174.700 -0.193 0.000 1.037 277 T CA 2.012 63.987 62.100 -0.209 0.000 1.144 277 T CB -0.638 68.224 68.868 -0.010 0.000 0.864 277 T HN 0.383 nan 8.240 nan 0.000 0.444 278 D N 1.223 121.517 120.400 -0.177 0.000 2.218 278 D HA -0.018 4.174 4.640 -0.747 0.000 0.204 278 D C 1.842 178.055 176.300 -0.144 0.000 0.976 278 D CA 1.092 55.003 54.000 -0.148 0.000 0.853 278 D CB -0.539 40.168 40.800 -0.155 0.000 0.939 278 D HN 0.571 nan 8.370 nan 0.000 0.481 279 D N -0.316 119.981 120.400 -0.171 0.000 2.162 279 D HA -0.054 4.138 4.640 -0.747 0.000 0.203 279 D C 1.810 178.024 176.300 -0.143 0.000 0.967 279 D CA 0.609 54.524 54.000 -0.142 0.000 0.840 279 D CB 0.084 40.798 40.800 -0.144 0.000 0.972 279 D HN 0.373 nan 8.370 nan 0.000 0.482 280 I N -3.851 116.569 120.570 -0.251 0.000 3.793 280 I HA 0.406 4.128 4.170 -0.747 0.000 0.315 280 I C 1.290 177.194 176.117 -0.354 0.000 1.275 280 I CA 0.382 61.442 61.300 -0.400 0.000 1.214 280 I CB -0.015 37.405 38.000 -0.966 0.000 1.018 280 I HN 0.081 nan 8.210 nan 0.000 0.439 281 G N 1.589 110.270 108.800 -0.199 0.000 2.160 281 G HA2 -0.222 3.289 3.960 -0.747 0.000 0.251 281 G HA3 -0.222 3.289 3.960 -0.747 0.000 0.251 281 G C 0.290 175.141 174.900 -0.082 0.000 1.008 281 G CA 0.180 45.218 45.100 -0.103 0.000 0.724 281 G HN 0.954 nan 8.290 nan 0.000 0.514 282 A N -0.422 122.321 122.820 -0.129 0.000 2.269 282 A HA 0.867 4.738 4.320 -0.747 0.000 0.319 282 A C 0.715 178.333 177.584 0.058 0.000 1.110 282 A CA 0.478 52.520 52.037 0.009 0.000 0.847 282 A CB 0.931 19.977 19.000 0.077 0.000 1.161 282 A HN 0.973 nan 8.150 nan 0.000 0.497 283 S N -0.217 115.560 115.700 0.128 0.000 2.565 283 S HA 0.407 4.429 4.470 -0.747 0.000 0.274 283 S C -0.901 173.755 174.600 0.093 0.000 1.309 283 S CA 0.029 58.269 58.200 0.067 0.000 1.043 283 S CB 0.433 63.708 63.200 0.125 0.000 0.939 283 S HN 0.541 nan 8.310 nan 0.000 0.504 284 Y N 2.764 122.927 120.300 -0.228 0.000 2.328 284 Y HA 0.546 4.647 4.550 -0.749 0.000 0.337 284 Y C -1.572 174.079 175.900 -0.414 0.000 0.966 284 Y CA -0.807 57.214 58.100 -0.131 0.000 1.136 284 Y CB 0.561 38.977 38.460 -0.074 0.000 1.170 284 Y HN 0.600 nan 8.280 nan 0.000 0.470 285 Y N 5.264 125.314 120.300 -0.417 0.000 2.446 285 Y HA 0.669 4.770 4.550 -0.748 0.000 0.345 285 Y C -0.334 175.289 175.900 -0.462 0.000 0.984 285 Y CA -1.147 56.758 58.100 -0.325 0.000 1.058 285 Y CB 1.785 40.130 38.460 -0.192 0.000 1.220 285 Y HN 0.462 nan 8.280 nan 0.000 0.455 286 R N 3.596 124.066 120.500 -0.051 0.000 2.912 286 R HA 0.348 4.240 4.340 -0.747 0.000 0.278 286 R C -3.341 173.063 176.300 0.173 0.000 1.533 286 R CA -1.848 54.278 56.100 0.044 0.000 1.061 286 R CB 1.240 31.576 30.300 0.060 0.000 1.313 286 R HN 0.472 nan 8.270 nan 0.000 0.443 287 P HA -0.040 nan 4.420 nan 0.000 0.267 287 P C -0.343 177.117 177.300 0.266 0.000 1.201 287 P CA 0.097 63.342 63.100 0.241 0.000 0.775 287 P CB 0.619 32.526 31.700 0.345 0.000 0.854 288 E N 2.156 122.447 120.200 0.152 0.000 2.398 288 E HA 0.071 3.973 4.350 -0.747 0.000 0.263 288 E C -0.120 176.560 176.600 0.134 0.000 1.046 288 E CA -0.577 55.904 56.400 0.136 0.000 0.908 288 E CB 0.357 30.105 29.700 0.079 0.000 0.963 288 E HN 0.205 nan 8.360 nan 0.000 0.431 289 M N 4.358 124.055 119.600 0.161 0.000 2.226 289 M HA 0.100 4.132 4.480 -0.747 0.000 0.324 289 M C -1.750 174.500 176.300 -0.082 0.000 1.112 289 M CA -2.155 53.225 55.300 0.134 0.000 1.176 289 M CB -0.408 32.280 32.600 0.147 0.000 1.430 289 M HN 0.422 nan 8.290 nan 0.000 0.462 290 P HA -0.137 nan 4.420 nan 0.000 0.214 290 P C 0.274 177.310 177.300 -0.440 0.000 1.163 290 P CA 1.131 63.739 63.100 -0.820 0.000 0.883 290 P CB 0.197 30.934 31.700 -1.605 0.000 0.788 291 N N -1.806 116.695 118.700 -0.331 0.000 1.424 291 N HA -0.263 4.029 4.740 -0.747 0.000 0.147 291 N C 0.674 176.222 175.510 0.064 0.000 0.709 291 N CA 1.993 54.988 53.050 -0.090 0.000 1.052 291 N CB -1.893 36.569 38.487 -0.041 0.000 1.281 291 N HN 0.207 nan 8.380 nan 0.000 0.478 292 A N 1.200 124.063 122.820 0.072 0.000 2.637 292 A HA 0.220 4.091 4.320 -0.747 0.000 0.293 292 A C 0.132 177.760 177.584 0.073 0.000 1.216 292 A CA -0.134 51.969 52.037 0.111 0.000 0.956 292 A CB 0.119 19.169 19.000 0.083 0.000 1.174 292 A HN 0.305 nan 8.150 nan 0.000 0.525 293 K N 0.968 121.401 120.400 0.055 0.000 2.339 293 K HA 0.200 4.072 4.320 -0.747 0.000 0.286 293 K C -1.886 174.729 176.600 0.026 0.000 1.050 293 K CA -1.689 54.617 56.287 0.032 0.000 0.956 293 K CB 1.033 33.548 32.500 0.025 0.000 0.990 293 K HN -0.016 nan 8.250 nan 0.000 0.475 294 P HA -0.297 nan 4.420 nan 0.000 0.218 294 P C 1.012 178.260 177.300 -0.087 0.000 1.154 294 P CA 1.388 64.436 63.100 -0.086 0.000 0.872 294 P CB 0.224 31.887 31.700 -0.063 0.000 0.790 295 E N -1.836 118.368 120.200 0.006 0.000 2.118 295 E HA -0.234 3.668 4.350 -0.747 0.000 0.195 295 E C 1.768 178.397 176.600 0.049 0.000 0.992 295 E CA 0.916 57.350 56.400 0.057 0.000 0.804 295 E CB -0.500 29.311 29.700 0.186 0.000 0.741 295 E HN 0.142 nan 8.360 nan 0.000 0.458 296 F N 1.147 120.972 119.950 -0.208 0.000 2.149 296 F HA -0.086 3.993 4.527 -0.747 0.000 0.294 296 F C 1.944 177.632 175.800 -0.187 0.000 1.095 296 F CA 0.781 58.634 58.000 -0.246 0.000 1.276 296 F CB -0.229 38.550 39.000 -0.369 0.000 1.023 296 F HN 0.022 nan 8.300 nan 0.000 0.480 297 I N 0.794 121.191 120.570 -0.289 0.000 2.208 297 I HA -0.300 3.421 4.170 -0.747 0.000 0.245 297 I C 2.224 178.066 176.117 -0.457 0.000 1.097 297 I CA 1.922 62.961 61.300 -0.435 0.000 1.363 297 I CB -1.523 36.283 38.000 -0.323 0.000 1.051 297 I HN 0.216 nan 8.210 nan 0.000 0.413 298 D N 0.964 121.123 120.400 -0.402 0.000 2.092 298 D HA -0.168 4.024 4.640 -0.747 0.000 0.193 298 D C 2.206 178.409 176.300 -0.163 0.000 0.994 298 D CA 1.844 55.685 54.000 -0.265 0.000 0.828 298 D CB 0.050 40.765 40.800 -0.141 0.000 0.963 298 D HN 0.255 nan 8.370 nan 0.000 0.450 299 A N 0.241 122.964 122.820 -0.161 0.000 1.903 299 A HA -0.202 3.670 4.320 -0.747 0.000 0.219 299 A C 2.552 179.971 177.584 -0.275 0.000 1.191 299 A CA 1.779 53.751 52.037 -0.109 0.000 0.638 299 A CB -1.051 17.976 19.000 0.044 0.000 0.823 299 A HN 0.422 nan 8.150 nan 0.000 0.451 300 L N -1.267 119.632 121.223 -0.539 0.000 2.072 300 L HA -0.137 3.754 4.340 -0.747 0.000 0.205 300 L C 3.144 179.757 176.870 -0.428 0.000 1.079 300 L CA 0.856 55.293 54.840 -0.671 0.000 0.752 300 L CB -0.645 40.896 42.059 -0.862 0.000 0.906 300 L HN 0.462 nan 8.230 nan 0.000 0.436 301 A N 0.062 122.705 122.820 -0.295 0.000 1.873 301 A HA -0.271 3.601 4.320 -0.747 0.000 0.218 301 A C 2.357 179.853 177.584 -0.146 0.000 1.193 301 A CA 2.706 54.643 52.037 -0.167 0.000 0.629 301 A CB -1.152 17.892 19.000 0.072 0.000 0.826 301 A HN 0.401 nan 8.150 nan 0.000 0.447 302 T N -0.311 114.180 114.554 -0.104 0.000 2.720 302 T HA -0.138 3.764 4.350 -0.747 0.000 0.268 302 T C 1.846 176.496 174.700 -0.083 0.000 1.037 302 T CA 1.623 63.684 62.100 -0.064 0.000 1.144 302 T CB -0.509 68.343 68.868 -0.028 0.000 0.864 302 T HN 0.182 nan 8.240 nan 0.000 0.444 303 V N 1.169 120.995 119.914 -0.147 0.000 2.343 303 V HA -0.138 3.533 4.120 -0.747 0.000 0.247 303 V C 2.643 178.656 176.094 -0.135 0.000 1.051 303 V CA 1.280 63.494 62.300 -0.143 0.000 1.036 303 V CB -0.678 30.971 31.823 -0.291 0.000 0.654 303 V HN 0.340 nan 8.190 nan 0.000 0.451 304 V N -0.385 119.413 119.914 -0.193 0.000 2.323 304 V HA -0.203 3.469 4.120 -0.747 0.000 0.244 304 V C 2.297 178.346 176.094 -0.074 0.000 1.041 304 V CA 1.693 63.892 62.300 -0.169 0.000 1.025 304 V CB -0.548 31.097 31.823 -0.297 0.000 0.656 304 V HN 0.420 nan 8.190 nan 0.000 0.451 305 L N -0.390 120.796 121.223 -0.063 0.000 2.079 305 L HA -0.206 3.686 4.340 -0.747 0.000 0.210 305 L C 2.606 179.484 176.870 0.013 0.000 1.081 305 L CA 1.679 56.522 54.840 0.005 0.000 0.752 305 L CB -0.552 41.507 42.059 -0.001 0.000 0.896 305 L HN 0.318 nan 8.230 nan 0.000 0.433 306 K N -0.157 120.240 120.400 -0.004 0.000 2.057 306 K HA -0.201 3.671 4.320 -0.747 0.000 0.206 306 K C 2.142 178.753 176.600 0.019 0.000 1.050 306 K CA 0.997 57.289 56.287 0.009 0.000 0.935 306 K CB -0.093 32.411 32.500 0.008 0.000 0.715 306 K HN -0.056 nan 8.250 nan 0.000 0.439 307 K N 1.604 122.014 120.400 0.017 0.000 2.152 307 K HA -0.075 3.796 4.320 -0.747 0.000 0.206 307 K C 1.480 178.104 176.600 0.040 0.000 1.048 307 K CA 1.203 57.509 56.287 0.031 0.000 0.933 307 K CB -0.086 32.431 32.500 0.028 0.000 0.721 307 K HN 0.098 nan 8.250 nan 0.000 0.447 308 L N -1.179 120.072 121.223 0.047 0.000 2.592 308 L HA 0.221 4.113 4.340 -0.747 0.000 0.227 308 L C 1.086 177.980 176.870 0.042 0.000 1.127 308 L CA 0.334 55.209 54.840 0.058 0.000 0.884 308 L CB -0.212 41.904 42.059 0.095 0.000 1.065 308 L HN 0.469 nan 8.230 nan 0.000 0.457 309 G N 0.375 109.194 108.800 0.033 0.000 2.155 309 G HA2 -0.240 3.272 3.960 -0.747 0.000 0.257 309 G HA3 -0.240 3.272 3.960 -0.747 0.000 0.257 309 G C 0.441 175.354 174.900 0.023 0.000 0.983 309 G CA 0.060 45.174 45.100 0.024 0.000 0.676 309 G HN 0.227 nan 8.290 nan 0.000 0.528 310 R N 0.000 120.518 120.500 0.029 0.000 2.786 310 R HA 0.000 3.892 4.340 -0.747 0.000 0.208 310 R CA 0.000 56.117 56.100 0.028 0.000 0.921 310 R CB 0.000 30.327 30.300 0.046 0.000 0.687 310 R HN 0.000 nan 8.270 nan 0.000 0.535