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 2hk6_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 0.000 174.576 174.600 -0.039 0.000 1.055 2 S CA 0.000 58.182 58.200 -0.030 0.000 1.107 2 S CB 0.000 63.185 63.200 -0.026 0.000 0.593 3 R N 1.702 122.173 120.500 -0.048 0.000 2.536 3 R HA 0.570 4.904 4.340 -0.009 0.000 0.279 3 R C -0.396 175.857 176.300 -0.080 0.000 1.001 3 R CA -0.699 55.361 56.100 -0.068 0.000 1.027 3 R CB 0.972 31.226 30.300 -0.078 0.000 1.096 3 R HN 0.288 nan 8.270 nan 0.000 0.502 4 K N 2.052 122.390 120.400 -0.104 0.000 2.249 4 K HA 0.058 4.373 4.320 -0.009 0.000 0.280 4 K C -0.487 176.018 176.600 -0.160 0.000 1.033 4 K CA -0.417 55.801 56.287 -0.115 0.000 0.946 4 K CB 0.814 33.243 32.500 -0.118 0.000 1.005 4 K HN 0.205 nan 8.250 nan 0.000 0.469 5 K N 4.509 124.833 120.400 -0.125 0.000 2.205 5 K HA 0.240 4.555 4.320 -0.009 0.000 0.279 5 K C -0.883 175.629 176.600 -0.147 0.000 1.027 5 K CA 0.169 56.379 56.287 -0.128 0.000 0.932 5 K CB 0.729 33.190 32.500 -0.065 0.000 1.032 5 K HN 0.602 nan 8.250 nan 0.000 0.466 6 M N 2.674 122.158 119.600 -0.193 0.000 2.446 6 M HA 0.365 4.840 4.480 -0.009 0.000 0.294 6 M C -0.036 176.295 176.300 0.051 0.000 1.158 6 M CA -1.110 54.119 55.300 -0.119 0.000 0.899 6 M CB 2.359 34.810 32.600 -0.248 0.000 1.687 6 M HN 0.821 nan 8.290 nan 0.000 0.455 7 G N 1.680 110.546 108.800 0.109 0.000 2.442 7 G HA2 0.476 4.431 3.960 -0.009 0.000 0.249 7 G HA3 0.476 4.431 3.960 -0.009 0.000 0.249 7 G C -1.354 173.714 174.900 0.279 0.000 1.263 7 G CA -0.341 44.886 45.100 0.210 0.000 0.846 7 G HN 0.569 nan 8.290 nan 0.000 0.555 8 L N 3.238 124.658 121.223 0.328 0.000 2.324 8 L HA 0.498 4.833 4.340 -0.009 0.000 0.274 8 L C -0.741 176.244 176.870 0.192 0.000 1.012 8 L CA -1.034 53.940 54.840 0.225 0.000 0.859 8 L CB 1.411 43.552 42.059 0.137 0.000 1.224 8 L HN 0.361 nan 8.230 nan 0.000 0.429 9 L N 6.537 127.845 121.223 0.142 0.000 2.283 9 L HA 0.491 4.825 4.340 -0.009 0.000 0.287 9 L C -0.842 176.083 176.870 0.092 0.000 1.073 9 L CA 0.086 55.003 54.840 0.127 0.000 0.822 9 L CB 1.093 43.202 42.059 0.084 0.000 1.186 9 L HN 0.392 nan 8.230 nan 0.000 0.436 10 V N 7.053 127.022 119.914 0.091 0.000 2.370 10 V HA 0.468 4.583 4.120 -0.009 0.000 0.279 10 V C 0.341 176.481 176.094 0.076 0.000 1.029 10 V CA -0.356 61.986 62.300 0.070 0.000 0.870 10 V CB 1.194 33.049 31.823 0.052 0.000 0.984 10 V HN 0.772 nan 8.190 nan 0.000 0.451 11 M N 4.020 123.675 119.600 0.093 0.000 2.528 11 M HA 0.879 5.354 4.480 -0.009 0.000 0.321 11 M C -0.262 176.091 176.300 0.089 0.000 1.153 11 M CA -0.414 54.909 55.300 0.039 0.000 0.951 11 M CB 2.379 34.983 32.600 0.007 0.000 1.705 11 M HN 0.738 nan 8.290 nan 0.000 0.451 12 A N 0.730 123.547 122.820 -0.005 0.000 2.599 12 A HA 0.430 4.745 4.320 -0.009 0.000 0.290 12 A C -0.712 176.918 177.584 0.077 0.000 1.101 12 A CA -0.637 51.485 52.037 0.142 0.000 0.674 12 A CB 0.360 19.489 19.000 0.215 0.000 1.277 12 A HN 0.918 nan 8.150 nan 0.000 0.419 13 Y N 1.025 121.415 120.300 0.151 0.000 2.181 13 Y HA 0.259 4.804 4.550 -0.008 0.000 0.288 13 Y C 1.370 177.357 175.900 0.144 0.000 1.146 13 Y CA 2.552 60.772 58.100 0.200 0.000 1.164 13 Y CB -0.017 38.657 38.460 0.355 0.000 0.982 13 Y HN 1.899 nan 8.280 nan 0.000 0.515 14 G N -0.510 108.447 108.800 0.261 0.000 2.629 14 G HA2 0.126 4.081 3.960 -0.009 0.000 0.686 14 G HA3 0.126 4.081 3.960 -0.009 0.000 0.686 14 G C -0.815 174.137 174.900 0.087 0.000 1.232 14 G CA -0.471 44.673 45.100 0.073 0.000 0.803 14 G HN 0.695 nan 8.290 nan 0.000 0.638 15 T N -0.717 113.633 114.554 -0.340 0.000 2.900 15 T HA 0.843 5.187 4.350 -0.009 0.000 0.303 15 T C -2.965 171.109 174.700 -1.043 0.000 1.142 15 T CA -1.249 60.419 62.100 -0.720 0.000 1.007 15 T CB 2.936 71.448 68.868 -0.593 0.000 1.156 15 T HN 0.702 nan 8.240 nan 0.000 0.490 16 P HA 0.118 nan 4.420 nan 0.000 0.268 16 P C -0.280 176.592 177.300 -0.714 0.000 1.208 16 P CA -0.172 62.419 63.100 -0.850 0.000 0.777 16 P CB 0.555 31.827 31.700 -0.713 0.000 0.875 17 Y N 0.632 120.789 120.300 -0.238 0.000 2.476 17 Y HA 0.090 4.635 4.550 -0.008 0.000 0.283 17 Y C 1.472 177.286 175.900 -0.144 0.000 1.109 17 Y CA 0.850 58.852 58.100 -0.164 0.000 1.246 17 Y CB 0.196 38.584 38.460 -0.120 0.000 1.068 17 Y HN 0.374 nan 8.280 nan 0.000 0.552 18 K N -1.233 119.147 120.400 -0.033 0.000 2.555 18 K HA 0.252 4.567 4.320 -0.009 0.000 0.279 18 K C 0.244 176.780 176.600 -0.106 0.000 0.986 18 K CA -0.714 55.542 56.287 -0.052 0.000 0.880 18 K CB 1.406 33.905 32.500 -0.002 0.000 1.474 18 K HN -0.100 nan 8.250 nan 0.000 0.433 19 E N 0.729 120.876 120.200 -0.088 0.000 2.118 19 E HA -0.219 4.125 4.350 -0.009 0.000 0.195 19 E C 0.614 177.185 176.600 -0.049 0.000 0.992 19 E CA 1.883 58.229 56.400 -0.089 0.000 0.804 19 E CB 0.126 29.799 29.700 -0.046 0.000 0.741 19 E HN 0.617 nan 8.360 nan 0.000 0.458 20 E N 0.456 120.643 120.200 -0.022 0.000 2.472 20 E HA -0.123 4.222 4.350 -0.009 0.000 0.200 20 E C 0.932 177.544 176.600 0.020 0.000 1.046 20 E CA 0.796 57.200 56.400 0.005 0.000 0.871 20 E CB 0.128 29.834 29.700 0.011 0.000 0.806 20 E HN 0.271 nan 8.360 nan 0.000 0.533 21 D N -0.353 120.047 120.400 -0.000 0.000 2.348 21 D HA 0.045 4.680 4.640 -0.009 0.000 0.211 21 D C 1.606 177.941 176.300 0.058 0.000 0.998 21 D CA 0.193 54.205 54.000 0.020 0.000 0.873 21 D CB 0.111 40.892 40.800 -0.030 0.000 0.925 21 D HN 0.224 nan 8.370 nan 0.000 0.524 22 I N 1.094 121.694 120.570 0.050 0.000 2.163 22 I HA -0.290 3.875 4.170 -0.009 0.000 0.243 22 I C 2.457 178.768 176.117 0.323 0.000 1.085 22 I CA 1.252 62.672 61.300 0.200 0.000 1.347 22 I CB -0.119 37.965 38.000 0.139 0.000 1.044 22 I HN 0.026 nan 8.210 nan 0.000 0.408 23 E N 1.597 121.912 120.200 0.193 0.000 2.033 23 E HA -0.309 4.036 4.350 -0.009 0.000 0.199 23 E C 2.389 179.108 176.600 0.199 0.000 1.011 23 E CA 2.055 58.562 56.400 0.178 0.000 0.815 23 E CB -0.118 29.648 29.700 0.109 0.000 0.755 23 E HN 0.475 nan 8.360 nan 0.000 0.451 24 R N -0.523 120.083 120.500 0.177 0.000 2.115 24 R HA -0.190 4.145 4.340 -0.009 0.000 0.230 24 R C 2.395 178.825 176.300 0.218 0.000 1.111 24 R CA 1.534 57.743 56.100 0.182 0.000 0.976 24 R CB -0.938 29.461 30.300 0.164 0.000 0.870 24 R HN 0.323 nan 8.270 nan 0.000 0.445 25 Y N 1.104 121.438 120.300 0.057 0.000 2.163 25 Y HA -0.202 4.342 4.550 -0.010 0.000 0.288 25 Y C 1.640 177.468 175.900 -0.120 0.000 1.136 25 Y CA 1.409 59.471 58.100 -0.063 0.000 1.147 25 Y CB -0.358 37.995 38.460 -0.179 0.000 0.987 25 Y HN -0.050 nan 8.280 nan 0.000 0.509 26 Y N -0.178 120.173 120.300 0.085 0.000 2.314 26 Y HA -0.152 4.394 4.550 -0.007 0.000 0.293 26 Y C 2.601 178.498 175.900 -0.004 0.000 1.129 26 Y CA 1.720 59.809 58.100 -0.018 0.000 1.201 26 Y CB -0.777 37.732 38.460 0.081 0.000 0.999 26 Y HN 0.069 nan 8.280 nan 0.000 0.541 27 T N -1.179 113.477 114.554 0.170 0.000 2.720 27 T HA -0.256 4.089 4.350 -0.009 0.000 0.268 27 T C 1.797 176.543 174.700 0.076 0.000 1.037 27 T CA 1.793 63.962 62.100 0.115 0.000 1.144 27 T CB -0.413 68.522 68.868 0.113 0.000 0.864 27 T HN 0.468 nan 8.240 nan 0.000 0.444 28 H N 0.897 119.962 119.070 -0.010 0.000 2.321 28 H HA 0.043 4.593 4.556 -0.009 0.000 0.300 28 H C 2.299 177.590 175.328 -0.062 0.000 1.087 28 H CA 1.315 57.365 56.048 0.004 0.000 1.319 28 H CB -0.419 29.385 29.762 0.070 0.000 1.379 28 H HN 0.340 nan 8.280 nan 0.000 0.501 29 I N 0.537 121.014 120.570 -0.154 0.000 2.208 29 I HA -0.249 3.915 4.170 -0.009 0.000 0.245 29 I C 1.951 178.064 176.117 -0.007 0.000 1.097 29 I CA 1.276 62.381 61.300 -0.326 0.000 1.363 29 I CB -0.143 37.559 38.000 -0.497 0.000 1.051 29 I HN 0.106 nan 8.210 nan 0.000 0.413 30 R N 1.040 121.561 120.500 0.035 0.000 2.363 30 R HA 0.108 4.442 4.340 -0.009 0.000 0.236 30 R C -0.210 176.122 176.300 0.054 0.000 0.966 30 R CA -0.124 56.025 56.100 0.081 0.000 1.100 30 R CB 0.147 30.506 30.300 0.097 0.000 1.125 30 R HN 0.123 nan 8.270 nan 0.000 0.514 31 R N -0.508 120.000 120.500 0.015 0.000 3.336 31 R HA -0.175 4.160 4.340 -0.009 0.000 0.260 31 R C 0.718 176.999 176.300 -0.032 0.000 1.032 31 R CA 0.911 56.995 56.100 -0.027 0.000 0.693 31 R CB -2.917 27.395 30.300 0.019 0.000 1.134 31 R HN 0.685 nan 8.270 nan 0.000 0.433 32 G N -1.067 107.710 108.800 -0.037 0.000 2.175 32 G HA2 -0.362 3.592 3.960 -0.009 0.000 0.244 32 G HA3 -0.362 3.592 3.960 -0.009 0.000 0.244 32 G C 0.006 174.914 174.900 0.013 0.000 0.982 32 G CA 0.269 45.358 45.100 -0.019 0.000 0.641 32 G HN 0.351 nan 8.290 nan 0.000 0.527 33 R N 1.040 121.557 120.500 0.028 0.000 2.205 33 R HA 0.492 4.827 4.340 -0.009 0.000 0.342 33 R C 0.526 176.858 176.300 0.052 0.000 1.058 33 R CA -0.352 55.771 56.100 0.038 0.000 0.904 33 R CB 0.854 31.180 30.300 0.043 0.000 1.089 33 R HN 0.379 nan 8.270 nan 0.000 0.471 34 K N 4.342 124.771 120.400 0.048 0.000 2.451 34 K HA 0.113 4.428 4.320 -0.009 0.000 0.280 34 K C -2.038 174.593 176.600 0.053 0.000 1.020 34 K CA -1.379 54.943 56.287 0.059 0.000 1.008 34 K CB 0.483 33.012 32.500 0.048 0.000 0.917 34 K HN 0.224 nan 8.250 nan 0.000 0.478 35 P HA 0.002 nan 4.420 nan 0.000 0.268 35 P C -0.829 176.483 177.300 0.021 0.000 1.205 35 P CA -0.082 63.039 63.100 0.035 0.000 0.771 35 P CB 0.566 32.282 31.700 0.026 0.000 0.858 36 E N 3.972 124.176 120.200 0.007 0.000 2.409 36 E HA 0.005 4.350 4.350 -0.009 0.000 0.257 36 E C -1.524 175.074 176.600 -0.003 0.000 1.150 36 E CA -1.426 54.976 56.400 0.003 0.000 0.942 36 E CB -0.671 29.028 29.700 -0.001 0.000 0.979 36 E HN 0.311 nan 8.360 nan 0.000 0.447 37 P HA -0.166 nan 4.420 nan 0.000 0.216 37 P C 0.981 178.272 177.300 -0.015 0.000 1.153 37 P CA 1.296 64.393 63.100 -0.004 0.000 0.858 37 P CB 0.307 32.006 31.700 -0.002 0.000 0.789 38 E N -0.889 119.300 120.200 -0.018 0.000 2.077 38 E HA -0.192 4.153 4.350 -0.009 0.000 0.193 38 E C 1.979 178.553 176.600 -0.043 0.000 0.989 38 E CA 1.115 57.499 56.400 -0.027 0.000 0.800 38 E CB -0.832 28.854 29.700 -0.023 0.000 0.746 38 E HN 0.327 nan 8.360 nan 0.000 0.452 39 M N 0.326 119.898 119.600 -0.047 0.000 2.132 39 M HA -0.133 4.342 4.480 -0.009 0.000 0.263 39 M C 2.185 178.430 176.300 -0.093 0.000 1.065 39 M CA 1.188 56.442 55.300 -0.077 0.000 1.122 39 M CB -0.045 32.511 32.600 -0.073 0.000 1.365 39 M HN 0.034 nan 8.290 nan 0.000 0.411 40 L N 0.088 121.277 121.223 -0.056 0.000 2.013 40 L HA -0.267 4.068 4.340 -0.009 0.000 0.212 40 L C 2.682 179.528 176.870 -0.040 0.000 1.073 40 L CA 1.556 56.373 54.840 -0.039 0.000 0.753 40 L CB -0.841 41.216 42.059 -0.002 0.000 0.890 40 L HN 0.408 nan 8.230 nan 0.000 0.432 41 Q N 0.240 120.017 119.800 -0.038 0.000 2.079 41 Q HA -0.242 4.093 4.340 -0.009 0.000 0.200 41 Q C 1.770 177.735 176.000 -0.058 0.000 0.974 41 Q CA 2.012 57.793 55.803 -0.036 0.000 0.840 41 Q CB -0.327 28.393 28.738 -0.030 0.000 0.898 41 Q HN 0.399 nan 8.270 nan 0.000 0.430 42 D N -0.542 119.808 120.400 -0.083 0.000 2.104 42 D HA -0.172 4.463 4.640 -0.009 0.000 0.194 42 D C 1.861 178.061 176.300 -0.167 0.000 0.994 42 D CA 1.330 55.257 54.000 -0.120 0.000 0.830 42 D CB -0.251 40.474 40.800 -0.125 0.000 0.959 42 D HN 0.385 nan 8.370 nan 0.000 0.452 43 L N 0.036 121.160 121.223 -0.165 0.000 2.017 43 L HA -0.162 4.172 4.340 -0.009 0.000 0.208 43 L C 2.711 179.589 176.870 0.014 0.000 1.073 43 L CA 1.327 56.071 54.840 -0.160 0.000 0.745 43 L CB -0.365 41.573 42.059 -0.201 0.000 0.894 43 L HN 0.019 nan 8.230 nan 0.000 0.432 44 K N -0.157 120.262 120.400 0.033 0.000 2.063 44 K HA -0.204 4.111 4.320 -0.009 0.000 0.208 44 K C 1.738 178.357 176.600 0.031 0.000 1.048 44 K CA 1.713 58.042 56.287 0.071 0.000 0.928 44 K CB -0.288 32.226 32.500 0.023 0.000 0.713 44 K HN 0.280 nan 8.250 nan 0.000 0.442 45 D N 0.400 120.776 120.400 -0.040 0.000 2.123 45 D HA -0.129 4.506 4.640 -0.009 0.000 0.196 45 D C 1.973 178.201 176.300 -0.120 0.000 0.992 45 D CA 1.103 55.060 54.000 -0.071 0.000 0.833 45 D CB -0.095 40.652 40.800 -0.090 0.000 0.954 45 D HN 0.171 nan 8.370 nan 0.000 0.455 46 R N -0.497 119.863 120.500 -0.234 0.000 2.073 46 R HA -0.138 4.196 4.340 -0.009 0.000 0.234 46 R C 2.385 178.505 176.300 -0.300 0.000 1.134 46 R CA 0.985 56.823 56.100 -0.436 0.000 0.952 46 R CB -0.443 29.345 30.300 -0.854 0.000 0.850 46 R HN 0.306 nan 8.270 nan 0.000 0.433 47 Y N 0.910 121.130 120.300 -0.134 0.000 2.224 47 Y HA -0.197 4.349 4.550 -0.007 0.000 0.289 47 Y C 2.466 178.342 175.900 -0.041 0.000 1.146 47 Y CA 1.392 59.453 58.100 -0.065 0.000 1.182 47 Y CB -0.293 38.138 38.460 -0.048 0.000 0.983 47 Y HN 0.186 nan 8.280 nan 0.000 0.524 48 E N 0.093 120.347 120.200 0.091 0.000 2.085 48 E HA -0.267 4.077 4.350 -0.009 0.000 0.194 48 E C 2.350 178.961 176.600 0.018 0.000 0.994 48 E CA 1.151 57.577 56.400 0.042 0.000 0.801 48 E CB -0.205 29.503 29.700 0.013 0.000 0.743 48 E HN 0.432 nan 8.360 nan 0.000 0.453 49 A N 1.372 124.185 122.820 -0.013 0.000 1.933 49 A HA -0.155 4.160 4.320 -0.009 0.000 0.218 49 A C 2.158 179.748 177.584 0.010 0.000 1.175 49 A CA 1.478 53.503 52.037 -0.020 0.000 0.628 49 A CB -0.805 18.163 19.000 -0.053 0.000 0.814 49 A HN 0.540 nan 8.150 nan 0.000 0.444 50 I N -4.374 116.213 120.570 0.028 0.000 3.646 50 I HA 0.449 4.614 4.170 -0.009 0.000 0.301 50 I C 1.095 177.250 176.117 0.062 0.000 1.276 50 I CA 0.705 62.034 61.300 0.050 0.000 1.254 50 I CB -0.236 37.797 38.000 0.055 0.000 1.020 50 I HN 0.356 nan 8.210 nan 0.000 0.473 51 G N 0.507 109.340 108.800 0.055 0.000 2.159 51 G HA2 0.074 4.028 3.960 -0.009 0.000 0.227 51 G HA3 0.074 4.028 3.960 -0.009 0.000 0.227 51 G C 0.596 175.534 174.900 0.064 0.000 0.986 51 G CA -0.291 44.842 45.100 0.054 0.000 0.651 51 G HN 1.606 nan 8.290 nan 0.000 0.523 52 G N -1.495 107.358 108.800 0.088 0.000 2.662 52 G HA2 0.097 4.051 3.960 -0.009 0.000 0.686 52 G HA3 0.097 4.051 3.960 -0.009 0.000 0.686 52 G C 0.655 175.614 174.900 0.099 0.000 1.271 52 G CA -0.104 45.047 45.100 0.084 0.000 0.816 52 G HN 0.886 nan 8.290 nan 0.000 0.608 53 I N 1.024 121.610 120.570 0.026 0.000 2.277 53 I HA -0.114 4.051 4.170 -0.009 0.000 0.243 53 I C 3.092 179.183 176.117 -0.043 0.000 1.094 53 I CA 1.853 63.112 61.300 -0.068 0.000 1.393 53 I CB -0.450 37.404 38.000 -0.244 0.000 1.078 53 I HN 0.825 nan 8.210 nan 0.000 0.417 54 S N 1.804 117.494 115.700 -0.017 0.000 2.380 54 S HA -0.143 4.321 4.470 -0.009 0.000 0.229 54 S C -0.274 174.345 174.600 0.031 0.000 1.043 54 S CA 1.308 59.512 58.200 0.008 0.000 1.038 54 S CB -2.151 61.059 63.200 0.016 0.000 0.872 54 S HN 0.263 nan 8.310 nan 0.000 0.456 55 P HA 0.088 nan 4.420 nan 0.000 0.222 55 P C 1.307 178.666 177.300 0.097 0.000 1.147 55 P CA 0.360 63.500 63.100 0.068 0.000 0.790 55 P CB -0.120 31.624 31.700 0.073 0.000 0.780 56 L N 0.230 121.506 121.223 0.089 0.000 1.955 56 L HA -0.184 4.150 4.340 -0.009 0.000 0.213 56 L C 2.488 179.407 176.870 0.081 0.000 1.072 56 L CA 2.423 57.334 54.840 0.118 0.000 0.755 56 L CB -1.858 40.197 42.059 -0.007 0.000 0.888 56 L HN -0.076 nan 8.230 nan 0.000 0.432 57 A N -1.888 120.907 122.820 -0.041 0.000 2.067 57 A HA -0.170 4.145 4.320 -0.009 0.000 0.219 57 A C 2.154 179.803 177.584 0.109 0.000 1.158 57 A CA 0.914 52.945 52.037 -0.010 0.000 0.661 57 A CB -0.374 18.575 19.000 -0.086 0.000 0.801 57 A HN 0.479 nan 8.150 nan 0.000 0.452 58 Q N -0.136 119.727 119.800 0.105 0.000 2.124 58 Q HA -0.114 4.221 4.340 -0.009 0.000 0.202 58 Q C 2.038 178.103 176.000 0.107 0.000 0.977 58 Q CA 1.290 57.149 55.803 0.094 0.000 0.850 58 Q CB -0.384 28.395 28.738 0.068 0.000 0.901 58 Q HN 0.808 nan 8.270 nan 0.000 0.429 59 I N 0.233 120.891 120.570 0.146 0.000 2.163 59 I HA -0.283 3.881 4.170 -0.009 0.000 0.243 59 I C 2.163 178.376 176.117 0.160 0.000 1.085 59 I CA 1.424 62.812 61.300 0.147 0.000 1.347 59 I CB -0.549 37.542 38.000 0.153 0.000 1.044 59 I HN 0.137 nan 8.210 nan 0.000 0.408 60 T N -0.208 114.468 114.554 0.203 0.000 2.708 60 T HA -0.221 4.124 4.350 -0.009 0.000 0.266 60 T C 1.795 176.576 174.700 0.135 0.000 1.037 60 T CA 1.655 63.867 62.100 0.187 0.000 1.146 60 T CB -0.251 68.736 68.868 0.198 0.000 0.865 60 T HN 0.273 nan 8.240 nan 0.000 0.435 61 E N 1.325 121.596 120.200 0.117 0.000 2.070 61 E HA -0.195 4.150 4.350 -0.009 0.000 0.197 61 E C 2.243 178.900 176.600 0.095 0.000 1.004 61 E CA 1.575 58.029 56.400 0.090 0.000 0.805 61 E CB -0.362 29.379 29.700 0.067 0.000 0.744 61 E HN 0.409 nan 8.360 nan 0.000 0.451 62 Q N -0.017 119.836 119.800 0.089 0.000 2.119 62 Q HA -0.113 4.222 4.340 -0.009 0.000 0.201 62 Q C 2.133 178.211 176.000 0.129 0.000 0.972 62 Q CA 1.775 57.636 55.803 0.096 0.000 0.847 62 Q CB -0.054 28.725 28.738 0.067 0.000 0.903 62 Q HN 0.423 nan 8.270 nan 0.000 0.433 63 Q N -0.811 119.059 119.800 0.117 0.000 2.050 63 Q HA -0.148 4.187 4.340 -0.009 0.000 0.202 63 Q C 2.070 178.100 176.000 0.051 0.000 0.980 63 Q CA 1.438 57.302 55.803 0.102 0.000 0.840 63 Q CB -0.293 28.537 28.738 0.153 0.000 0.898 63 Q HN 0.499 nan 8.270 nan 0.000 0.424 64 A N 0.550 123.410 122.820 0.066 0.000 1.877 64 A HA -0.274 4.041 4.320 -0.009 0.000 0.216 64 A C 1.811 179.412 177.584 0.028 0.000 1.186 64 A CA 1.999 54.056 52.037 0.033 0.000 0.620 64 A CB -0.949 18.081 19.000 0.050 0.000 0.822 64 A HN 0.544 nan 8.150 nan 0.000 0.443 65 H N 0.291 119.352 119.070 -0.014 0.000 2.290 65 H HA -0.135 4.415 4.556 -0.009 0.000 0.298 65 H C 1.949 177.268 175.328 -0.016 0.000 1.087 65 H CA 2.285 58.323 56.048 -0.017 0.000 1.291 65 H CB -0.157 29.600 29.762 -0.008 0.000 1.369 65 H HN 0.419 nan 8.280 nan 0.000 0.492 66 N N 0.229 118.939 118.700 0.017 0.000 2.166 66 N HA -0.127 4.608 4.740 -0.009 0.000 0.186 66 N C 1.965 177.409 175.510 -0.110 0.000 1.019 66 N CA 1.070 54.089 53.050 -0.051 0.000 0.856 66 N CB -0.514 37.999 38.487 0.043 0.000 0.993 66 N HN 0.337 nan 8.380 nan 0.000 0.426 67 L N 1.793 122.948 121.223 -0.113 0.000 2.017 67 L HA -0.119 4.216 4.340 -0.009 0.000 0.208 67 L C 2.177 178.949 176.870 -0.164 0.000 1.073 67 L CA 1.761 56.508 54.840 -0.155 0.000 0.745 67 L CB -0.833 41.105 42.059 -0.202 0.000 0.894 67 L HN 0.244 nan 8.230 nan 0.000 0.432 68 E N -0.964 119.140 120.200 -0.160 0.000 2.038 68 E HA -0.341 4.004 4.350 -0.009 0.000 0.195 68 E C 2.206 178.739 176.600 -0.113 0.000 1.000 68 E CA 1.869 58.192 56.400 -0.128 0.000 0.803 68 E CB -0.219 29.417 29.700 -0.107 0.000 0.750 68 E HN 0.701 nan 8.360 nan 0.000 0.448 69 Q N -0.808 118.880 119.800 -0.187 0.000 2.084 69 Q HA -0.239 4.096 4.340 -0.009 0.000 0.202 69 Q C 2.140 178.113 176.000 -0.044 0.000 0.978 69 Q CA 1.876 57.594 55.803 -0.143 0.000 0.844 69 Q CB -0.167 28.429 28.738 -0.236 0.000 0.898 69 Q HN 0.379 nan 8.270 nan 0.000 0.426 70 H N -0.067 118.920 119.070 -0.138 0.000 2.357 70 H HA -0.047 4.504 4.556 -0.008 0.000 0.301 70 H C 1.831 177.100 175.328 -0.099 0.000 1.082 70 H CA 1.680 57.663 56.048 -0.108 0.000 1.342 70 H CB -0.184 29.505 29.762 -0.123 0.000 1.389 70 H HN 0.229 nan 8.280 nan 0.000 0.511 71 L N 0.066 121.198 121.223 -0.151 0.000 2.043 71 L HA -0.238 4.097 4.340 -0.009 0.000 0.212 71 L C 1.994 178.850 176.870 -0.024 0.000 1.075 71 L CA 1.457 56.179 54.840 -0.197 0.000 0.752 71 L CB -0.385 41.408 42.059 -0.444 0.000 0.891 71 L HN 0.374 nan 8.230 nan 0.000 0.432 72 N N -0.512 118.206 118.700 0.030 0.000 2.309 72 N HA -0.193 4.542 4.740 -0.009 0.000 0.182 72 N C 1.702 177.205 175.510 -0.013 0.000 1.018 72 N CA 0.987 54.075 53.050 0.064 0.000 0.876 72 N CB -0.059 38.461 38.487 0.055 0.000 0.972 72 N HN 0.482 nan 8.380 nan 0.000 0.434 73 E N 1.034 121.190 120.200 -0.073 0.000 2.122 73 E HA -0.066 4.278 4.350 -0.009 0.000 0.190 73 E C 1.730 178.257 176.600 -0.120 0.000 0.977 73 E CA 0.561 56.909 56.400 -0.087 0.000 0.820 73 E CB 0.041 29.692 29.700 -0.081 0.000 0.770 73 E HN 0.487 nan 8.360 nan 0.000 0.462 74 I N -0.823 119.623 120.570 -0.207 0.000 3.728 74 I HA 0.095 4.260 4.170 -0.009 0.000 0.307 74 I C -0.078 175.979 176.117 -0.101 0.000 1.276 74 I CA -0.404 60.775 61.300 -0.202 0.000 1.285 74 I CB 0.146 37.931 38.000 -0.359 0.000 1.038 74 I HN -0.028 nan 8.210 nan 0.000 0.445 75 Q N -0.431 119.334 119.800 -0.058 0.000 2.511 75 Q HA 0.426 4.761 4.340 -0.009 0.000 0.289 75 Q C -1.159 174.836 176.000 -0.007 0.000 1.021 75 Q CA -0.715 55.078 55.803 -0.018 0.000 0.785 75 Q CB 1.167 29.912 28.738 0.011 0.000 1.472 75 Q HN 0.018 nan 8.270 nan 0.000 0.411 76 D N -0.205 120.189 120.400 -0.011 0.000 2.503 76 D HA 0.128 4.763 4.640 -0.009 0.000 0.218 76 D C -0.014 176.269 176.300 -0.029 0.000 1.183 76 D CA 0.161 54.150 54.000 -0.019 0.000 0.827 76 D CB 0.756 41.545 40.800 -0.019 0.000 1.034 76 D HN 0.700 nan 8.370 nan 0.000 0.510 77 E N 0.098 120.278 120.200 -0.032 0.000 2.251 77 E HA 0.201 4.546 4.350 -0.009 0.000 0.194 77 E C 0.532 177.073 176.600 -0.099 0.000 0.964 77 E CA 0.484 56.853 56.400 -0.052 0.000 0.868 77 E CB 1.433 31.110 29.700 -0.038 0.000 0.828 77 E HN 0.190 nan 8.360 nan 0.000 0.481 78 I N 0.813 121.298 120.570 -0.142 0.000 2.569 78 I HA 0.214 4.379 4.170 -0.009 0.000 0.296 78 I C -0.558 175.366 176.117 -0.321 0.000 1.028 78 I CA -0.639 60.467 61.300 -0.323 0.000 1.082 78 I CB 2.421 40.052 38.000 -0.616 0.000 1.264 78 I HN -0.230 nan 8.210 nan 0.000 0.429 79 T N 5.428 119.791 114.554 -0.319 0.000 2.756 79 T HA 0.515 4.859 4.350 -0.009 0.000 0.290 79 T C -0.516 174.028 174.700 -0.260 0.000 0.985 79 T CA -0.271 61.715 62.100 -0.190 0.000 0.955 79 T CB 0.212 69.026 68.868 -0.091 0.000 0.930 79 T HN 0.100 nan 8.240 nan 0.000 0.451 80 F N 2.469 122.408 119.950 -0.018 0.000 2.385 80 F HA 0.611 5.133 4.527 -0.008 0.000 0.336 80 F C 0.605 176.404 175.800 -0.001 0.000 1.100 80 F CA -0.971 57.027 58.000 -0.003 0.000 1.116 80 F CB 1.259 40.247 39.000 -0.019 0.000 1.166 80 F HN 0.223 nan 8.300 nan 0.000 0.511 81 K N 2.217 122.752 120.400 0.226 0.000 2.413 81 K HA 0.713 5.028 4.320 -0.009 0.000 0.257 81 K C -0.988 175.688 176.600 0.126 0.000 0.946 81 K CA -0.437 55.919 56.287 0.115 0.000 0.823 81 K CB 1.384 33.944 32.500 0.100 0.000 1.109 81 K HN 0.660 nan 8.250 nan 0.000 0.427 82 A N 3.935 126.745 122.820 -0.016 0.000 2.401 82 A HA 0.467 4.781 4.320 -0.009 0.000 0.259 82 A C -1.180 176.282 177.584 -0.204 0.000 1.103 82 A CA 0.087 52.120 52.037 -0.007 0.000 0.789 82 A CB -0.083 18.902 19.000 -0.026 0.000 1.035 82 A HN 0.659 nan 8.150 nan 0.000 0.491 83 Y N 1.103 121.427 120.300 0.040 0.000 2.406 83 Y HA 0.486 5.030 4.550 -0.009 0.000 0.340 83 Y C -0.000 175.917 175.900 0.028 0.000 0.975 83 Y CA -0.545 57.575 58.100 0.034 0.000 1.056 83 Y CB 1.747 40.229 38.460 0.037 0.000 1.210 83 Y HN 0.532 nan 8.280 nan 0.000 0.448 84 I N 2.867 123.522 120.570 0.142 0.000 2.342 84 I HA 0.560 4.725 4.170 -0.009 0.000 0.291 84 I C 0.473 176.633 176.117 0.071 0.000 1.010 84 I CA -0.244 61.110 61.300 0.090 0.000 1.308 84 I CB 1.187 39.224 38.000 0.063 0.000 1.400 84 I HN 0.819 nan 8.210 nan 0.000 0.488 85 G N 7.365 116.186 108.800 0.035 0.000 2.626 85 G HA2 0.706 4.660 3.960 -0.009 0.000 0.304 85 G HA3 0.706 4.660 3.960 -0.009 0.000 0.304 85 G C -1.012 173.829 174.900 -0.099 0.000 1.385 85 G CA -0.416 44.676 45.100 -0.013 0.000 0.957 85 G HN 0.399 nan 8.290 nan 0.000 0.504 86 L N 1.534 122.670 121.223 -0.146 0.000 2.333 86 L HA 0.515 4.850 4.340 -0.009 0.000 0.269 86 L C 1.265 177.965 176.870 -0.284 0.000 1.010 86 L CA -1.122 53.581 54.840 -0.230 0.000 0.818 86 L CB 2.315 44.242 42.059 -0.220 0.000 1.306 86 L HN 0.558 nan 8.230 nan 0.000 0.430 87 K N -0.021 120.123 120.400 -0.427 0.000 2.076 87 K HA -0.017 4.297 4.320 -0.009 0.000 0.204 87 K C 1.426 177.696 176.600 -0.551 0.000 1.051 87 K CA 1.648 57.615 56.287 -0.533 0.000 0.949 87 K CB 0.165 32.194 32.500 -0.784 0.000 0.726 87 K HN 0.551 nan 8.250 nan 0.000 0.443 88 H N -1.250 117.592 119.070 -0.381 0.000 2.672 88 H HA 0.388 4.939 4.556 -0.008 0.000 0.277 88 H C -0.333 174.723 175.328 -0.454 0.000 1.074 88 H CA 0.001 55.690 56.048 -0.597 0.000 1.173 88 H CB 0.656 30.021 29.762 -0.661 0.000 1.558 88 H HN 0.143 nan 8.280 nan 0.000 0.539 89 I N 1.394 121.680 120.570 -0.473 0.000 2.947 89 I HA 0.066 4.231 4.170 -0.009 0.000 0.301 89 I C -0.884 174.515 176.117 -1.197 0.000 1.453 89 I CA -0.962 59.991 61.300 -0.578 0.000 0.984 89 I CB 2.202 40.097 38.000 -0.176 0.000 1.333 89 I HN -0.067 nan 8.210 nan 0.000 0.475 90 E N 6.647 126.274 120.200 -0.955 0.000 2.398 90 E HA 0.243 4.588 4.350 -0.009 0.000 0.263 90 E C -2.657 173.799 176.600 -0.239 0.000 1.046 90 E CA -1.421 54.566 56.400 -0.689 0.000 0.908 90 E CB 0.257 29.821 29.700 -0.227 0.000 0.963 90 E HN 0.212 nan 8.360 nan 0.000 0.431 91 P HA 0.160 nan 4.420 nan 0.000 0.282 91 P C -0.767 176.396 177.300 -0.227 0.000 1.274 91 P CA -0.264 62.744 63.100 -0.154 0.000 0.770 91 P CB 0.045 31.729 31.700 -0.027 0.000 0.867 92 F N 2.070 122.008 119.950 -0.021 0.000 2.444 92 F HA 0.121 4.643 4.527 -0.009 0.000 0.331 92 F C 2.436 178.201 175.800 -0.058 0.000 1.167 92 F CA -0.127 57.834 58.000 -0.065 0.000 1.262 92 F CB -0.190 38.774 39.000 -0.059 0.000 1.196 92 F HN 0.261 nan 8.300 nan 0.000 0.583 93 I N 0.412 121.049 120.570 0.112 0.000 2.145 93 I HA -0.328 3.837 4.170 -0.009 0.000 0.244 93 I C 1.900 178.047 176.117 0.050 0.000 1.075 93 I CA 1.617 62.936 61.300 0.031 0.000 1.332 93 I CB -0.329 37.660 38.000 -0.019 0.000 1.033 93 I HN 0.653 nan 8.210 nan 0.000 0.410 94 E N 0.706 120.945 120.200 0.066 0.000 2.110 94 E HA -0.198 4.147 4.350 -0.009 0.000 0.193 94 E C 1.748 178.376 176.600 0.048 0.000 0.988 94 E CA 1.186 57.607 56.400 0.035 0.000 0.804 94 E CB -0.222 29.483 29.700 0.009 0.000 0.745 94 E HN 0.464 nan 8.360 nan 0.000 0.458 95 D N 0.274 120.734 120.400 0.099 0.000 2.097 95 D HA -0.132 4.503 4.640 -0.009 0.000 0.195 95 D C 1.868 178.212 176.300 0.073 0.000 0.989 95 D CA 1.503 55.560 54.000 0.095 0.000 0.827 95 D CB -0.422 40.457 40.800 0.131 0.000 0.966 95 D HN 0.217 nan 8.370 nan 0.000 0.456 96 A N 0.796 123.661 122.820 0.074 0.000 1.877 96 A HA -0.133 4.181 4.320 -0.009 0.000 0.216 96 A C 2.554 180.119 177.584 -0.032 0.000 1.186 96 A CA 1.296 53.379 52.037 0.078 0.000 0.620 96 A CB -0.798 18.260 19.000 0.097 0.000 0.822 96 A HN 0.145 nan 8.150 nan 0.000 0.443 97 V N -0.109 119.786 119.914 -0.032 0.000 2.343 97 V HA -0.249 3.866 4.120 -0.009 0.000 0.247 97 V C 3.046 179.106 176.094 -0.057 0.000 1.051 97 V CA 1.923 64.182 62.300 -0.068 0.000 1.036 97 V CB -1.241 30.560 31.823 -0.037 0.000 0.654 97 V HN 0.618 nan 8.190 nan 0.000 0.451 98 A N -0.645 122.164 122.820 -0.019 0.000 1.933 98 A HA -0.269 4.046 4.320 -0.009 0.000 0.218 98 A C 2.304 179.909 177.584 0.036 0.000 1.175 98 A CA 1.997 54.039 52.037 0.008 0.000 0.628 98 A CB -0.461 18.547 19.000 0.014 0.000 0.814 98 A HN 0.616 nan 8.150 nan 0.000 0.444 99 E N -0.619 119.593 120.200 0.021 0.000 2.072 99 E HA -0.155 4.189 4.350 -0.009 0.000 0.191 99 E C 2.085 178.656 176.600 -0.050 0.000 0.985 99 E CA 1.091 57.526 56.400 0.059 0.000 0.801 99 E CB -0.192 29.620 29.700 0.187 0.000 0.750 99 E HN 0.650 nan 8.360 nan 0.000 0.452 100 M N 0.126 119.500 119.600 -0.378 0.000 2.082 100 M HA -0.229 4.246 4.480 -0.009 0.000 0.258 100 M C 2.499 178.705 176.300 -0.156 0.000 1.069 100 M CA 1.566 56.536 55.300 -0.549 0.000 1.102 100 M CB -0.752 31.470 32.600 -0.631 0.000 1.336 100 M HN 0.307 nan 8.290 nan 0.000 0.404 101 H N 0.644 119.627 119.070 -0.145 0.000 2.353 101 H HA -0.148 4.403 4.556 -0.009 0.000 0.300 101 H C 2.091 177.395 175.328 -0.040 0.000 1.090 101 H CA 1.743 57.746 56.048 -0.076 0.000 1.327 101 H CB -0.034 29.693 29.762 -0.057 0.000 1.383 101 H HN 0.309 nan 8.280 nan 0.000 0.508 102 K N 0.289 120.722 120.400 0.054 0.000 2.097 102 K HA -0.129 4.186 4.320 -0.009 0.000 0.206 102 K C 0.915 177.508 176.600 -0.011 0.000 1.049 102 K CA 1.737 58.040 56.287 0.027 0.000 0.933 102 K CB 0.084 32.624 32.500 0.067 0.000 0.717 102 K HN 0.262 nan 8.250 nan 0.000 0.442 103 D N -0.690 119.717 120.400 0.011 0.000 2.349 103 D HA 0.050 4.685 4.640 -0.009 0.000 0.224 103 D C 0.827 177.121 176.300 -0.009 0.000 1.029 103 D CA 0.938 54.962 54.000 0.039 0.000 0.879 103 D CB 0.477 41.369 40.800 0.153 0.000 0.906 103 D HN 0.511 nan 8.370 nan 0.000 0.528 104 G N 0.652 109.402 108.800 -0.083 0.000 2.136 104 G HA2 -0.248 3.707 3.960 -0.009 0.000 0.242 104 G HA3 -0.248 3.707 3.960 -0.009 0.000 0.242 104 G C 0.245 175.093 174.900 -0.086 0.000 0.989 104 G CA -0.407 44.627 45.100 -0.111 0.000 0.682 104 G HN 0.239 nan 8.290 nan 0.000 0.522 105 I N 1.751 122.276 120.570 -0.075 0.000 2.588 105 I HA 0.253 4.418 4.170 -0.009 0.000 0.283 105 I C 1.747 177.825 176.117 -0.065 0.000 1.119 105 I CA 1.383 62.649 61.300 -0.056 0.000 1.419 105 I CB 0.833 38.790 38.000 -0.072 0.000 1.394 105 I HN 0.360 nan 8.210 nan 0.000 0.562 106 T N 1.053 115.581 114.554 -0.044 0.000 2.975 106 T HA 0.235 4.580 4.350 -0.009 0.000 0.261 106 T C 0.378 175.071 174.700 -0.012 0.000 0.984 106 T CA -0.257 61.827 62.100 -0.026 0.000 0.911 106 T CB 0.590 69.440 68.868 -0.031 0.000 1.127 106 T HN 0.610 nan 8.240 nan 0.000 0.514 107 E N 0.273 120.463 120.200 -0.016 0.000 2.263 107 E HA 0.658 5.003 4.350 -0.009 0.000 0.268 107 E C -1.655 174.949 176.600 0.007 0.000 0.884 107 E CA -0.814 55.582 56.400 -0.006 0.000 0.766 107 E CB 2.012 31.701 29.700 -0.019 0.000 1.196 107 E HN 0.435 nan 8.360 nan 0.000 0.416 108 A N 2.873 125.710 122.820 0.028 0.000 2.556 108 A HA 0.732 5.047 4.320 -0.009 0.000 0.294 108 A C -1.629 176.006 177.584 0.084 0.000 1.091 108 A CA -0.649 51.425 52.037 0.061 0.000 0.704 108 A CB 2.103 21.125 19.000 0.036 0.000 1.300 108 A HN 0.403 nan 8.150 nan 0.000 0.406 109 V N 1.211 121.201 119.914 0.126 0.000 2.656 109 V HA 0.799 4.914 4.120 -0.009 0.000 0.307 109 V C -0.149 175.999 176.094 0.090 0.000 1.051 109 V CA 0.287 62.654 62.300 0.111 0.000 0.893 109 V CB 2.010 33.918 31.823 0.142 0.000 0.999 109 V HN 1.672 nan 8.190 nan 0.000 0.426 110 S N 6.942 122.689 115.700 0.077 0.000 2.568 110 S HA 0.848 5.312 4.470 -0.009 0.000 0.302 110 S C -0.785 173.860 174.600 0.076 0.000 1.082 110 S CA -0.685 57.562 58.200 0.079 0.000 1.009 110 S CB 1.893 65.150 63.200 0.096 0.000 1.069 110 S HN 1.101 nan 8.310 nan 0.000 0.500 111 I N 1.579 122.195 120.570 0.075 0.000 2.752 111 I HA 0.575 4.740 4.170 -0.009 0.000 0.295 111 I C -1.698 174.526 176.117 0.179 0.000 1.219 111 I CA -0.981 60.376 61.300 0.094 0.000 1.030 111 I CB 2.059 40.013 38.000 -0.077 0.000 1.259 111 I HN 0.635 nan 8.210 nan 0.000 0.423 112 V N 7.365 127.473 119.914 0.323 0.000 2.472 112 V HA 0.296 4.411 4.120 -0.009 0.000 0.290 112 V C 0.457 176.855 176.094 0.506 0.000 1.037 112 V CA -0.602 61.933 62.300 0.391 0.000 0.908 112 V CB 1.624 33.709 31.823 0.436 0.000 0.985 112 V HN 0.554 nan 8.190 nan 0.000 0.454 113 L N 4.627 126.105 121.223 0.425 0.000 2.672 113 L HA 0.497 4.832 4.340 -0.009 0.000 0.238 113 L C 0.453 177.613 176.870 0.483 0.000 1.392 113 L CA 0.198 55.336 54.840 0.497 0.000 1.238 113 L CB -0.385 41.896 42.059 0.369 0.000 1.548 113 L HN 0.793 nan 8.230 nan 0.000 0.423 114 A N 0.789 123.873 122.820 0.441 0.000 2.485 114 A HA 0.515 4.830 4.320 -0.009 0.000 0.285 114 A C -2.237 175.162 177.584 -0.309 0.000 1.045 114 A CA -0.725 51.384 52.037 0.121 0.000 0.792 114 A CB 1.236 20.335 19.000 0.165 0.000 1.307 114 A HN 0.065 nan 8.150 nan 0.000 0.406 115 P HA -0.020 nan 4.420 nan 0.000 0.229 115 P C 0.036 176.817 177.300 -0.865 0.000 1.160 115 P CA 1.073 63.087 63.100 -1.810 0.000 0.777 115 P CB -0.057 30.596 31.700 -1.746 0.000 0.814 116 H N -0.906 118.089 119.070 -0.125 0.000 2.458 116 H HA 0.358 4.909 4.556 -0.009 0.000 0.330 116 H C -0.394 175.085 175.328 0.251 0.000 1.111 116 H CA -0.957 55.162 56.048 0.118 0.000 1.245 116 H CB 0.535 30.351 29.762 0.090 0.000 1.456 116 H HN -0.103 nan 8.280 nan 0.000 0.488 117 F N 2.984 123.101 119.950 0.278 0.000 2.529 117 F HA 0.233 4.755 4.527 -0.008 0.000 0.365 117 F C 0.243 176.181 175.800 0.230 0.000 1.102 117 F CA 0.127 58.251 58.000 0.205 0.000 1.271 117 F CB 0.388 39.495 39.000 0.179 0.000 1.120 117 F HN 0.589 nan 8.300 nan 0.000 0.579 118 S N 2.069 117.368 115.700 -0.669 0.000 2.588 118 S HA 0.324 4.788 4.470 -0.009 0.000 0.275 118 S C 0.442 174.470 174.600 -0.952 0.000 1.130 118 S CA -0.103 57.699 58.200 -0.663 0.000 0.855 118 S CB 1.330 64.121 63.200 -0.681 0.000 1.116 118 S HN 0.776 nan 8.310 nan 0.000 0.472 119 T N -0.722 113.538 114.554 -0.490 0.000 2.951 119 T HA -0.031 4.314 4.350 -0.009 0.000 0.268 119 T C 1.345 175.876 174.700 -0.281 0.000 1.073 119 T CA 0.989 62.889 62.100 -0.332 0.000 1.134 119 T CB -0.706 68.097 68.868 -0.108 0.000 0.884 119 T HN 0.582 nan 8.240 nan 0.000 0.479 120 F N 2.836 122.560 119.950 -0.376 0.000 2.163 120 F HA 0.011 4.533 4.527 -0.008 0.000 0.297 120 F C 2.446 178.022 175.800 -0.374 0.000 1.094 120 F CA 1.460 59.275 58.000 -0.308 0.000 1.290 120 F CB -0.013 38.812 39.000 -0.293 0.000 1.017 120 F HN 0.358 nan 8.300 nan 0.000 0.483 121 S N -1.015 114.489 115.700 -0.326 0.000 2.826 121 S HA 0.027 4.491 4.470 -0.009 0.000 0.193 121 S C 1.809 175.784 174.600 -1.042 0.000 0.838 121 S CA 0.647 58.441 58.200 -0.677 0.000 0.844 121 S CB -0.749 62.227 63.200 -0.374 0.000 0.816 121 S HN 0.066 nan 8.310 nan 0.000 0.626 122 V N 2.815 122.307 119.914 -0.703 0.000 2.252 122 V HA -0.238 3.876 4.120 -0.009 0.000 0.249 122 V C 3.029 178.940 176.094 -0.305 0.000 1.056 122 V CA 2.523 64.567 62.300 -0.427 0.000 1.022 122 V CB -1.107 30.600 31.823 -0.193 0.000 0.641 122 V HN 0.614 nan 8.190 nan 0.000 0.445 123 Q N -0.641 118.892 119.800 -0.445 0.000 2.084 123 Q HA -0.227 4.108 4.340 -0.009 0.000 0.202 123 Q C 2.510 178.431 176.000 -0.132 0.000 0.978 123 Q CA 2.020 57.722 55.803 -0.169 0.000 0.844 123 Q CB -0.214 28.420 28.738 -0.173 0.000 0.898 123 Q HN 0.608 nan 8.270 nan 0.000 0.426 124 S N -0.911 114.638 115.700 -0.252 0.000 2.368 124 S HA -0.151 4.313 4.470 -0.009 0.000 0.225 124 S C 1.673 176.288 174.600 0.026 0.000 1.030 124 S CA 1.063 59.165 58.200 -0.163 0.000 0.999 124 S CB -0.294 62.744 63.200 -0.269 0.000 0.844 124 S HN 0.491 nan 8.310 nan 0.000 0.459 125 Y N 2.391 122.650 120.300 -0.069 0.000 2.145 125 Y HA -0.030 4.514 4.550 -0.009 0.000 0.286 125 Y C 2.516 178.418 175.900 0.004 0.000 1.145 125 Y CA 0.850 58.935 58.100 -0.025 0.000 1.148 125 Y CB -1.472 36.994 38.460 0.010 0.000 0.981 125 Y HN 0.296 nan 8.280 nan 0.000 0.507 126 N N 0.478 119.293 118.700 0.192 0.000 2.084 126 N HA -0.148 4.587 4.740 -0.009 0.000 0.190 126 N C 1.755 177.317 175.510 0.087 0.000 1.030 126 N CA 1.362 54.494 53.050 0.137 0.000 0.849 126 N CB -0.403 38.172 38.487 0.146 0.000 1.012 126 N HN 0.366 nan 8.380 nan 0.000 0.423 127 K N 0.746 121.182 120.400 0.060 0.000 2.063 127 K HA -0.045 4.270 4.320 -0.009 0.000 0.208 127 K C 2.173 178.786 176.600 0.021 0.000 1.048 127 K CA 1.009 57.312 56.287 0.027 0.000 0.928 127 K CB -0.094 32.404 32.500 -0.004 0.000 0.713 127 K HN 0.179 nan 8.250 nan 0.000 0.442 128 R N 0.373 120.893 120.500 0.032 0.000 2.073 128 R HA -0.123 4.212 4.340 -0.009 0.000 0.234 128 R C 2.443 178.754 176.300 0.019 0.000 1.134 128 R CA 1.348 57.460 56.100 0.020 0.000 0.952 128 R CB -0.423 29.897 30.300 0.032 0.000 0.850 128 R HN 0.203 nan 8.270 nan 0.000 0.433 129 A N 1.548 124.392 122.820 0.039 0.000 1.865 129 A HA -0.230 4.085 4.320 -0.009 0.000 0.217 129 A C 1.970 179.563 177.584 0.015 0.000 1.191 129 A CA 1.629 53.684 52.037 0.029 0.000 0.623 129 A CB -0.358 18.672 19.000 0.050 0.000 0.826 129 A HN 0.218 nan 8.150 nan 0.000 0.444 130 K N -0.516 119.898 120.400 0.023 0.000 2.057 130 K HA -0.150 4.165 4.320 -0.009 0.000 0.207 130 K C 2.050 178.649 176.600 -0.002 0.000 1.049 130 K CA 1.591 57.886 56.287 0.014 0.000 0.931 130 K CB -0.169 32.344 32.500 0.022 0.000 0.714 130 K HN 0.626 nan 8.250 nan 0.000 0.440 131 E N 0.444 120.641 120.200 -0.006 0.000 2.077 131 E HA -0.223 4.122 4.350 -0.009 0.000 0.193 131 E C 1.986 178.568 176.600 -0.030 0.000 0.989 131 E CA 1.096 57.485 56.400 -0.018 0.000 0.800 131 E CB 0.079 29.767 29.700 -0.020 0.000 0.746 131 E HN 0.194 nan 8.360 nan 0.000 0.452 132 E N 0.820 121.002 120.200 -0.030 0.000 2.077 132 E HA -0.142 4.203 4.350 -0.009 0.000 0.193 132 E C 1.792 178.353 176.600 -0.065 0.000 0.989 132 E CA 1.311 57.683 56.400 -0.047 0.000 0.800 132 E CB -0.187 29.491 29.700 -0.037 0.000 0.746 132 E HN 0.235 nan 8.360 nan 0.000 0.452 133 A N 0.945 123.738 122.820 -0.045 0.000 1.933 133 A HA -0.197 4.118 4.320 -0.009 0.000 0.218 133 A C 2.210 179.763 177.584 -0.052 0.000 1.175 133 A CA 1.719 53.729 52.037 -0.045 0.000 0.628 133 A CB -0.636 18.356 19.000 -0.013 0.000 0.814 133 A HN 0.305 nan 8.150 nan 0.000 0.444 134 E N 0.326 120.503 120.200 -0.038 0.000 2.072 134 E HA -0.201 4.144 4.350 -0.009 0.000 0.191 134 E C 1.988 178.557 176.600 -0.051 0.000 0.985 134 E CA 1.471 57.851 56.400 -0.034 0.000 0.801 134 E CB -0.231 29.455 29.700 -0.023 0.000 0.750 134 E HN 0.647 nan 8.360 nan 0.000 0.452 135 K N 0.114 120.476 120.400 -0.064 0.000 2.026 135 K HA -0.095 4.220 4.320 -0.009 0.000 0.208 135 K C 2.426 178.958 176.600 -0.113 0.000 1.048 135 K CA 1.195 57.438 56.287 -0.075 0.000 0.929 135 K CB -0.052 32.405 32.500 -0.072 0.000 0.713 135 K HN 0.130 nan 8.250 nan 0.000 0.439 136 L N -0.306 120.808 121.223 -0.182 0.000 2.179 136 L HA 0.079 4.414 4.340 -0.009 0.000 0.208 136 L C 1.054 177.761 176.870 -0.272 0.000 1.096 136 L CA 0.424 55.051 54.840 -0.355 0.000 0.779 136 L CB -0.500 41.165 42.059 -0.658 0.000 0.922 136 L HN 0.498 nan 8.230 nan 0.000 0.443 137 G N -0.997 107.727 108.800 -0.125 0.000 2.814 137 G HA2 0.031 3.986 3.960 -0.009 0.000 0.677 137 G HA3 0.031 3.986 3.960 -0.009 0.000 0.677 137 G C 0.597 175.556 174.900 0.098 0.000 1.429 137 G CA -0.391 44.703 45.100 -0.009 0.000 0.868 137 G HN 0.699 nan 8.290 nan 0.000 0.553 138 G N -1.949 106.902 108.800 0.085 0.000 2.233 138 G HA2 0.176 4.131 3.960 -0.009 0.000 0.270 138 G HA3 0.176 4.131 3.960 -0.009 0.000 0.270 138 G C 0.251 175.206 174.900 0.091 0.000 1.011 138 G CA 1.583 46.737 45.100 0.091 0.000 0.762 138 G HN 2.355 nan 8.290 nan 0.000 0.511 139 L N 0.350 121.623 121.223 0.084 0.000 2.543 139 L HA 0.805 5.140 4.340 -0.009 0.000 0.265 139 L C -0.040 176.850 176.870 0.033 0.000 0.945 139 L CA 0.253 55.132 54.840 0.064 0.000 0.869 139 L CB 2.086 44.214 42.059 0.115 0.000 1.294 139 L HN 0.613 nan 8.230 nan 0.000 0.405 140 T N 2.556 117.123 114.554 0.021 0.000 2.887 140 T HA 0.821 5.166 4.350 -0.009 0.000 0.288 140 T C -0.382 174.330 174.700 0.020 0.000 1.021 140 T CA -0.585 61.526 62.100 0.018 0.000 1.000 140 T CB 1.433 70.310 68.868 0.016 0.000 1.034 140 T HN 0.536 nan 8.240 nan 0.000 0.467 141 I N 1.734 122.319 120.570 0.025 0.000 2.466 141 I HA 0.369 4.534 4.170 -0.009 0.000 0.289 141 I C 0.119 176.262 176.117 0.043 0.000 1.026 141 I CA -0.832 60.489 61.300 0.035 0.000 1.078 141 I CB 2.324 40.346 38.000 0.036 0.000 1.249 141 I HN 0.688 nan 8.210 nan 0.000 0.429 142 T N 4.333 118.918 114.554 0.051 0.000 2.799 142 T HA 0.444 4.788 4.350 -0.009 0.000 0.286 142 T C -0.347 174.394 174.700 0.069 0.000 0.973 142 T CA -0.215 61.918 62.100 0.055 0.000 1.035 142 T CB 0.624 69.522 68.868 0.050 0.000 0.932 142 T HN 0.558 nan 8.240 nan 0.000 0.469 143 S N 3.353 119.099 115.700 0.077 0.000 2.478 143 S HA 0.475 4.940 4.470 -0.009 0.000 0.312 143 S C -0.216 174.454 174.600 0.117 0.000 1.094 143 S CA -0.724 57.537 58.200 0.102 0.000 1.081 143 S CB 1.506 64.776 63.200 0.117 0.000 1.007 143 S HN 0.656 nan 8.310 nan 0.000 0.475 144 V N 3.784 123.777 119.914 0.131 0.000 2.585 144 V HA 0.077 4.192 4.120 -0.009 0.000 0.296 144 V C 1.035 177.272 176.094 0.238 0.000 1.035 144 V CA 0.519 62.919 62.300 0.166 0.000 1.084 144 V CB 0.662 32.581 31.823 0.160 0.000 0.953 144 V HN 0.967 nan 8.190 nan 0.000 0.483 145 E N 2.141 122.485 120.200 0.239 0.000 2.244 145 E HA 0.125 4.469 4.350 -0.009 0.000 0.196 145 E C 0.479 177.318 176.600 0.399 0.000 0.939 145 E CA 0.653 57.245 56.400 0.320 0.000 0.884 145 E CB 0.705 30.492 29.700 0.145 0.000 0.850 145 E HN 0.800 nan 8.360 nan 0.000 0.481 146 S N -0.553 115.334 115.700 0.313 0.000 2.570 146 S HA 0.384 4.849 4.470 -0.009 0.000 0.270 146 S C -1.223 173.537 174.600 0.266 0.000 1.149 146 S CA -1.028 57.335 58.200 0.271 0.000 0.837 146 S CB 0.613 64.034 63.200 0.369 0.000 1.124 146 S HN 0.409 nan 8.310 nan 0.000 0.465 147 W N 0.537 121.887 121.300 0.083 0.000 1.213 147 W HA 0.172 4.827 4.660 -0.008 0.000 0.194 147 W C 0.346 176.830 176.519 -0.059 0.000 0.748 147 W CA -0.184 57.131 57.345 -0.050 0.000 0.971 147 W CB -1.351 28.058 29.460 -0.085 0.000 0.862 147 W HN 0.902 nan 8.180 nan 0.000 0.427 148 Y N 2.335 122.578 120.300 -0.094 0.000 2.403 148 Y HA -0.116 4.429 4.550 -0.008 0.000 0.291 148 Y C 1.617 177.727 175.900 0.349 0.000 1.143 148 Y CA 1.965 60.105 58.100 0.066 0.000 1.257 148 Y CB -0.894 37.528 38.460 -0.064 0.000 0.984 148 Y HN -0.095 nan 8.280 nan 0.000 0.550 149 D N -0.185 119.859 120.400 -0.594 0.000 2.340 149 D HA -0.002 4.633 4.640 -0.009 0.000 0.217 149 D C 0.045 176.336 176.300 -0.014 0.000 1.081 149 D CA -0.077 53.730 54.000 -0.321 0.000 0.842 149 D CB -0.485 39.978 40.800 -0.562 0.000 0.934 149 D HN 0.421 nan 8.370 nan 0.000 0.511 150 E N 1.837 122.116 120.200 0.132 0.000 2.493 150 E HA 0.037 4.381 4.350 -0.009 0.000 0.255 150 E C -1.685 175.048 176.600 0.221 0.000 0.999 150 E CA -1.417 55.094 56.400 0.185 0.000 0.934 150 E CB 1.161 31.008 29.700 0.245 0.000 0.940 150 E HN -0.080 nan 8.360 nan 0.000 0.473 151 P HA -0.192 nan 4.420 nan 0.000 0.216 151 P C 0.409 177.803 177.300 0.156 0.000 1.150 151 P CA 1.723 64.897 63.100 0.123 0.000 0.843 151 P CB 0.182 31.929 31.700 0.078 0.000 0.787 152 K N -2.021 118.481 120.400 0.170 0.000 2.147 152 K HA -0.149 4.166 4.320 -0.009 0.000 0.205 152 K C 1.944 178.726 176.600 0.304 0.000 1.049 152 K CA 1.117 57.515 56.287 0.185 0.000 0.936 152 K CB -0.570 32.013 32.500 0.138 0.000 0.722 152 K HN 0.134 nan 8.250 nan 0.000 0.446 153 F N 1.192 121.277 119.950 0.225 0.000 2.149 153 F HA -0.127 4.395 4.527 -0.009 0.000 0.294 153 F C 1.840 177.872 175.800 0.386 0.000 1.095 153 F CA 0.778 58.993 58.000 0.359 0.000 1.276 153 F CB -0.408 38.880 39.000 0.481 0.000 1.023 153 F HN -0.308 nan 8.300 nan 0.000 0.480 154 V N 0.203 120.199 119.914 0.137 0.000 2.282 154 V HA -0.363 3.752 4.120 -0.009 0.000 0.249 154 V C 2.377 178.500 176.094 0.049 0.000 1.057 154 V CA 2.541 64.858 62.300 0.027 0.000 1.032 154 V CB -1.346 30.527 31.823 0.083 0.000 0.645 154 V HN 0.425 nan 8.190 nan 0.000 0.447 155 T N -1.006 113.600 114.554 0.086 0.000 2.720 155 T HA -0.261 4.083 4.350 -0.009 0.000 0.268 155 T C 1.663 176.382 174.700 0.031 0.000 1.037 155 T CA 2.100 64.234 62.100 0.056 0.000 1.144 155 T CB -0.430 68.476 68.868 0.063 0.000 0.864 155 T HN 0.605 nan 8.240 nan 0.000 0.444 156 Y N 0.239 120.520 120.300 -0.031 0.000 2.040 156 Y HA -0.285 4.259 4.550 -0.009 0.000 0.275 156 Y C 2.073 177.855 175.900 -0.197 0.000 1.171 156 Y CA 1.423 59.444 58.100 -0.132 0.000 1.123 156 Y CB -0.577 37.787 38.460 -0.160 0.000 0.963 156 Y HN 0.295 nan 8.280 nan 0.000 0.493 157 W N -1.110 120.124 121.300 -0.110 0.000 2.436 157 W HA -0.093 4.562 4.660 -0.008 0.000 0.284 157 W C 2.450 178.846 176.519 -0.205 0.000 1.225 157 W CA 1.094 58.327 57.345 -0.186 0.000 1.271 157 W CB -0.427 28.941 29.460 -0.155 0.000 1.114 157 W HN -0.132 nan 8.180 nan 0.000 0.559 158 V N 0.561 120.510 119.914 0.058 0.000 2.287 158 V HA -0.331 3.784 4.120 -0.009 0.000 0.248 158 V C 1.729 177.785 176.094 -0.064 0.000 1.053 158 V CA 2.220 64.507 62.300 -0.021 0.000 1.027 158 V CB -0.727 31.075 31.823 -0.034 0.000 0.646 158 V HN 0.061 nan 8.190 nan 0.000 0.447 159 D N -0.613 119.720 120.400 -0.112 0.000 2.144 159 D HA -0.099 4.536 4.640 -0.009 0.000 0.200 159 D C 2.428 178.630 176.300 -0.164 0.000 0.978 159 D CA 0.761 54.679 54.000 -0.137 0.000 0.833 159 D CB -0.261 40.449 40.800 -0.150 0.000 0.961 159 D HN 0.249 nan 8.370 nan 0.000 0.470 160 R N 0.538 120.882 120.500 -0.260 0.000 2.081 160 R HA -0.045 4.290 4.340 -0.009 0.000 0.235 160 R C 2.416 178.704 176.300 -0.020 0.000 1.131 160 R CA 0.392 56.372 56.100 -0.200 0.000 0.960 160 R CB -1.146 28.956 30.300 -0.331 0.000 0.856 160 R HN 0.183 nan 8.270 nan 0.000 0.436 161 V N 1.784 121.722 119.914 0.040 0.000 2.295 161 V HA -0.238 3.877 4.120 -0.009 0.000 0.246 161 V C 2.365 178.498 176.094 0.066 0.000 1.049 161 V CA 1.714 64.063 62.300 0.082 0.000 1.024 161 V CB -0.409 31.431 31.823 0.027 0.000 0.648 161 V HN 0.318 nan 8.190 nan 0.000 0.447 162 K N -0.172 120.215 120.400 -0.022 0.000 2.063 162 K HA -0.239 4.076 4.320 -0.009 0.000 0.208 162 K C 2.148 178.752 176.600 0.006 0.000 1.048 162 K CA 1.928 58.196 56.287 -0.031 0.000 0.928 162 K CB -0.213 32.251 32.500 -0.060 0.000 0.713 162 K HN 0.574 nan 8.250 nan 0.000 0.442 163 E N -0.190 120.000 120.200 -0.018 0.000 2.077 163 E HA -0.134 4.211 4.350 -0.009 0.000 0.193 163 E C 2.000 178.579 176.600 -0.035 0.000 0.989 163 E CA 1.431 57.814 56.400 -0.028 0.000 0.800 163 E CB -0.012 29.660 29.700 -0.046 0.000 0.746 163 E HN 0.237 nan 8.360 nan 0.000 0.452 164 T N 0.151 114.688 114.554 -0.028 0.000 2.737 164 T HA -0.151 4.193 4.350 -0.009 0.000 0.265 164 T C 1.467 176.020 174.700 -0.244 0.000 1.038 164 T CA 1.131 63.147 62.100 -0.140 0.000 1.144 164 T CB -0.373 68.429 68.868 -0.111 0.000 0.866 164 T HN 0.181 nan 8.240 nan 0.000 0.434 165 Y N 1.510 121.678 120.300 -0.219 0.000 2.181 165 Y HA -0.007 4.538 4.550 -0.008 0.000 0.288 165 Y C 2.707 178.510 175.900 -0.162 0.000 1.146 165 Y CA 0.632 58.610 58.100 -0.204 0.000 1.164 165 Y CB -0.876 37.496 38.460 -0.147 0.000 0.982 165 Y HN 0.194 nan 8.280 nan 0.000 0.515 166 A N -0.391 122.445 122.820 0.026 0.000 1.978 166 A HA -0.239 4.076 4.320 -0.009 0.000 0.220 166 A C 2.415 179.970 177.584 -0.047 0.000 1.170 166 A CA 2.154 54.184 52.037 -0.011 0.000 0.636 166 A CB -1.089 17.904 19.000 -0.011 0.000 0.810 166 A HN 0.499 nan 8.150 nan 0.000 0.448 167 S N -1.004 114.642 115.700 -0.090 0.000 2.453 167 S HA 0.123 4.588 4.470 -0.009 0.000 0.231 167 S C 0.956 175.492 174.600 -0.106 0.000 1.005 167 S CA 0.214 58.361 58.200 -0.088 0.000 0.949 167 S CB -0.517 62.627 63.200 -0.093 0.000 0.774 167 S HN 0.492 nan 8.310 nan 0.000 0.510 168 M N 3.088 122.577 119.600 -0.186 0.000 2.243 168 M HA 0.295 4.770 4.480 -0.009 0.000 0.341 168 M C -2.165 174.101 176.300 -0.058 0.000 1.130 168 M CA -1.907 53.292 55.300 -0.169 0.000 1.162 168 M CB 0.181 32.615 32.600 -0.278 0.000 1.497 168 M HN 0.079 nan 8.290 nan 0.000 0.456 169 P HA -0.025 nan 4.420 nan 0.000 0.270 169 P C -0.028 177.269 177.300 -0.005 0.000 1.223 169 P CA 0.073 63.175 63.100 0.004 0.000 0.785 169 P CB 0.511 32.227 31.700 0.026 0.000 0.923 170 E N 0.910 121.111 120.200 0.001 0.000 2.097 170 E HA -0.265 4.080 4.350 -0.009 0.000 0.196 170 E C 1.310 177.913 176.600 0.005 0.000 1.000 170 E CA 1.796 58.197 56.400 0.002 0.000 0.804 170 E CB -0.076 29.627 29.700 0.005 0.000 0.740 170 E HN 0.549 nan 8.360 nan 0.000 0.454 171 D N 0.047 120.452 120.400 0.010 0.000 2.178 171 D HA -0.193 4.441 4.640 -0.009 0.000 0.202 171 D C 1.463 177.772 176.300 0.015 0.000 0.974 171 D CA 1.118 55.126 54.000 0.013 0.000 0.841 171 D CB -0.447 40.364 40.800 0.018 0.000 0.953 171 D HN 0.302 nan 8.370 nan 0.000 0.478 172 E N 0.014 120.220 120.200 0.009 0.000 2.076 172 E HA -0.030 4.315 4.350 -0.009 0.000 0.190 172 E C 2.284 178.857 176.600 -0.045 0.000 0.979 172 E CA 0.125 56.522 56.400 -0.005 0.000 0.807 172 E CB 0.007 29.713 29.700 0.011 0.000 0.761 172 E HN 0.167 nan 8.360 nan 0.000 0.454 173 R N 1.037 121.511 120.500 -0.044 0.000 2.127 173 R HA -0.165 4.170 4.340 -0.009 0.000 0.238 173 R C 1.285 177.618 176.300 0.056 0.000 1.134 173 R CA 1.281 57.375 56.100 -0.009 0.000 0.975 173 R CB 0.102 30.410 30.300 0.014 0.000 0.865 173 R HN 0.218 nan 8.270 nan 0.000 0.447 174 E N -1.184 119.037 120.200 0.035 0.000 2.474 174 E HA -0.010 4.334 4.350 -0.009 0.000 0.195 174 E C 0.016 176.647 176.600 0.053 0.000 1.039 174 E CA 0.016 56.443 56.400 0.044 0.000 0.881 174 E CB 0.367 30.082 29.700 0.025 0.000 0.970 174 E HN 0.097 nan 8.360 nan 0.000 0.486 175 N N 0.764 119.497 118.700 0.054 0.000 2.628 175 N HA 0.179 4.914 4.740 -0.009 0.000 0.299 175 N C -1.491 174.086 175.510 0.111 0.000 1.834 175 N CA -0.063 53.039 53.050 0.088 0.000 0.871 175 N CB 0.823 39.333 38.487 0.037 0.000 1.377 175 N HN 0.047 nan 8.380 nan 0.000 0.493 176 A N 0.468 123.314 122.820 0.045 0.000 2.311 176 A HA 0.838 5.153 4.320 -0.009 0.000 0.334 176 A C -0.481 176.920 177.584 -0.306 0.000 1.139 176 A CA -0.514 51.433 52.037 -0.150 0.000 0.830 176 A CB 1.120 19.965 19.000 -0.259 0.000 1.234 176 A HN 0.353 nan 8.150 nan 0.000 0.483 177 M N 1.531 120.741 119.600 -0.649 0.000 2.326 177 M HA 0.605 5.080 4.480 -0.009 0.000 0.306 177 M C -1.856 174.211 176.300 -0.387 0.000 1.054 177 M CA -0.898 53.958 55.300 -0.740 0.000 0.922 177 M CB 1.528 33.313 32.600 -1.358 0.000 1.632 177 M HN 0.607 nan 8.290 nan 0.000 0.436 178 L N 6.541 127.659 121.223 -0.175 0.000 2.264 178 L HA 0.674 5.009 4.340 -0.009 0.000 0.289 178 L C -1.605 175.189 176.870 -0.126 0.000 1.044 178 L CA 0.040 54.823 54.840 -0.095 0.000 0.807 178 L CB 0.547 42.614 42.059 0.013 0.000 1.192 178 L HN 0.790 nan 8.230 nan 0.000 0.425 179 I N 6.191 126.630 120.570 -0.219 0.000 2.355 179 I HA 0.345 4.510 4.170 -0.009 0.000 0.288 179 I C -0.745 175.277 176.117 -0.158 0.000 0.999 179 I CA -0.765 60.428 61.300 -0.179 0.000 1.163 179 I CB 1.680 39.550 38.000 -0.217 0.000 1.316 179 I HN 0.283 nan 8.210 nan 0.000 0.454 180 V N 5.807 125.622 119.914 -0.166 0.000 2.394 180 V HA 0.527 4.641 4.120 -0.009 0.000 0.282 180 V C 0.147 176.067 176.094 -0.290 0.000 1.031 180 V CA -0.245 61.911 62.300 -0.239 0.000 0.881 180 V CB 1.543 33.205 31.823 -0.269 0.000 0.982 180 V HN 0.890 nan 8.190 nan 0.000 0.451 181 S N 3.524 119.079 115.700 -0.242 0.000 2.627 181 S HA 1.003 5.467 4.470 -0.009 0.000 0.283 181 S C -0.611 173.892 174.600 -0.162 0.000 1.127 181 S CA -0.233 57.818 58.200 -0.249 0.000 0.863 181 S CB 2.467 65.641 63.200 -0.045 0.000 1.121 181 S HN 1.389 nan 8.310 nan 0.000 0.479 182 A N 0.543 123.265 122.820 -0.164 0.000 2.583 182 A HA 0.694 5.008 4.320 -0.009 0.000 0.289 182 A C -1.061 176.742 177.584 0.365 0.000 1.151 182 A CA -0.717 51.332 52.037 0.020 0.000 0.695 182 A CB 0.580 19.493 19.000 -0.146 0.000 1.290 182 A HN 0.993 nan 8.150 nan 0.000 0.419 183 H N 1.207 120.389 119.070 0.186 0.000 2.975 183 H HA 0.252 4.804 4.556 -0.007 0.000 0.303 183 H C 0.730 176.391 175.328 0.555 0.000 1.023 183 H CA 1.324 57.606 56.048 0.389 0.000 1.473 183 H CB 0.825 30.687 29.762 0.167 0.000 1.498 183 H HN 0.662 nan 8.280 nan 0.000 0.549 184 S N 4.076 120.133 115.700 0.596 0.000 2.573 184 S HA 0.284 4.749 4.470 -0.009 0.000 0.277 184 S C -0.018 174.903 174.600 0.536 0.000 1.346 184 S CA -0.456 58.031 58.200 0.478 0.000 1.034 184 S CB 0.219 63.630 63.200 0.352 0.000 0.879 184 S HN 0.577 nan 8.310 nan 0.000 0.528 185 L N 3.201 124.498 121.223 0.123 0.000 2.359 185 L HA 0.499 4.834 4.340 -0.009 0.000 0.256 185 L C -2.474 174.033 176.870 -0.605 0.000 1.026 185 L CA -2.760 51.904 54.840 -0.293 0.000 0.828 185 L CB 2.300 44.075 42.059 -0.473 0.000 1.406 185 L HN 0.456 nan 8.230 nan 0.000 0.413 186 P HA 0.010 nan 4.420 nan 0.000 0.264 186 P C 0.096 177.086 177.300 -0.517 0.000 1.193 186 P CA 0.184 62.662 63.100 -1.036 0.000 0.763 186 P CB 0.504 31.633 31.700 -0.953 0.000 0.810 187 E N 3.193 123.168 120.200 -0.376 0.000 2.273 187 E HA -0.258 4.087 4.350 -0.009 0.000 0.198 187 E C 1.597 178.069 176.600 -0.214 0.000 1.002 187 E CA 1.062 57.316 56.400 -0.243 0.000 0.828 187 E CB 0.006 29.608 29.700 -0.164 0.000 0.747 187 E HN 0.560 nan 8.360 nan 0.000 0.491 188 K N 1.324 121.579 120.400 -0.241 0.000 2.360 188 K HA -0.142 4.173 4.320 -0.009 0.000 0.201 188 K C 2.110 178.563 176.600 -0.245 0.000 1.046 188 K CA 1.273 57.422 56.287 -0.230 0.000 0.945 188 K CB -0.718 31.653 32.500 -0.215 0.000 0.750 188 K HN 0.315 nan 8.250 nan 0.000 0.464 189 I N 0.783 121.259 120.570 -0.157 0.000 2.530 189 I HA -0.284 3.881 4.170 -0.009 0.000 0.257 189 I C 2.241 178.335 176.117 -0.039 0.000 1.179 189 I CA 1.507 62.797 61.300 -0.018 0.000 1.440 189 I CB -0.607 37.399 38.000 0.011 0.000 1.087 189 I HN 0.154 nan 8.210 nan 0.000 0.440 190 K N 1.989 122.327 120.400 -0.104 0.000 2.152 190 K HA -0.224 4.090 4.320 -0.009 0.000 0.206 190 K C 1.518 178.044 176.600 -0.124 0.000 1.048 190 K CA 2.031 58.270 56.287 -0.080 0.000 0.933 190 K CB -0.548 31.899 32.500 -0.089 0.000 0.721 190 K HN 0.574 nan 8.250 nan 0.000 0.447 191 E N -0.052 119.976 120.200 -0.288 0.000 2.204 191 E HA -0.128 4.217 4.350 -0.009 0.000 0.195 191 E C 1.170 177.570 176.600 -0.335 0.000 0.990 191 E CA 1.023 57.188 56.400 -0.390 0.000 0.821 191 E CB -0.137 29.188 29.700 -0.625 0.000 0.750 191 E HN 0.404 nan 8.360 nan 0.000 0.477 192 F N -0.452 119.502 119.950 0.006 0.000 2.727 192 F HA 0.291 4.813 4.527 -0.009 0.000 0.302 192 F C 1.526 177.352 175.800 0.044 0.000 1.097 192 F CA 0.334 58.349 58.000 0.025 0.000 1.330 192 F CB 0.399 39.417 39.000 0.030 0.000 1.084 192 F HN -0.018 nan 8.300 nan 0.000 0.578 193 G N 0.775 109.670 108.800 0.158 0.000 2.176 193 G HA2 -0.294 3.661 3.960 -0.009 0.000 0.252 193 G HA3 -0.294 3.661 3.960 -0.009 0.000 0.252 193 G C -0.016 174.986 174.900 0.171 0.000 1.024 193 G CA 0.163 45.342 45.100 0.131 0.000 0.755 193 G HN 0.347 nan 8.290 nan 0.000 0.507 194 D N 0.634 121.156 120.400 0.204 0.000 2.450 194 D HA 0.199 4.834 4.640 -0.009 0.000 0.247 194 D C -0.105 176.338 176.300 0.238 0.000 1.162 194 D CA -0.954 53.197 54.000 0.252 0.000 0.879 194 D CB 1.178 42.107 40.800 0.216 0.000 1.163 194 D HN 0.242 nan 8.370 nan 0.000 0.472 195 P HA -0.096 nan 4.420 nan 0.000 0.245 195 P C 1.231 178.685 177.300 0.257 0.000 1.212 195 P CA 0.109 63.352 63.100 0.239 0.000 0.774 195 P CB 0.027 31.868 31.700 0.235 0.000 0.999 196 Y N 3.330 123.726 120.300 0.161 0.000 2.069 196 Y HA -0.194 4.351 4.550 -0.009 0.000 0.278 196 Y C -0.726 175.274 175.900 0.166 0.000 1.175 196 Y CA 2.519 60.697 58.100 0.130 0.000 1.134 196 Y CB -2.010 36.498 38.460 0.081 0.000 0.965 196 Y HN 0.080 nan 8.280 nan 0.000 0.498 197 P HA -0.114 nan 4.420 nan 0.000 0.216 197 P C 1.190 178.616 177.300 0.209 0.000 1.153 197 P CA 2.183 65.479 63.100 0.326 0.000 0.848 197 P CB 0.009 31.896 31.700 0.312 0.000 0.787 198 D N -0.795 119.659 120.400 0.090 0.000 2.144 198 D HA -0.151 4.484 4.640 -0.009 0.000 0.199 198 D C 2.102 178.378 176.300 -0.041 0.000 0.984 198 D CA 1.087 55.104 54.000 0.028 0.000 0.834 198 D CB -0.527 40.292 40.800 0.031 0.000 0.955 198 D HN 0.298 nan 8.370 nan 0.000 0.465 199 Q N -0.304 119.400 119.800 -0.160 0.000 2.119 199 Q HA -0.106 4.229 4.340 -0.009 0.000 0.201 199 Q C 2.185 177.828 176.000 -0.594 0.000 0.972 199 Q CA 0.508 56.005 55.803 -0.509 0.000 0.847 199 Q CB -0.090 28.348 28.738 -0.499 0.000 0.903 199 Q HN 0.207 nan 8.270 nan 0.000 0.433 200 L N 0.097 120.930 121.223 -0.650 0.000 2.017 200 L HA -0.187 4.148 4.340 -0.009 0.000 0.208 200 L C 1.858 178.472 176.870 -0.427 0.000 1.073 200 L CA 2.010 56.379 54.840 -0.785 0.000 0.745 200 L CB -0.502 40.964 42.059 -0.988 0.000 0.894 200 L HN 0.157 nan 8.230 nan 0.000 0.432 201 H N -0.924 117.976 119.070 -0.284 0.000 2.352 201 H HA -0.161 4.389 4.556 -0.009 0.000 0.299 201 H C 2.152 177.439 175.328 -0.068 0.000 1.097 201 H CA 1.671 57.642 56.048 -0.129 0.000 1.311 201 H CB -0.009 29.718 29.762 -0.058 0.000 1.377 201 H HN 0.418 nan 8.280 nan 0.000 0.504 202 E N 0.199 120.421 120.200 0.036 0.000 2.072 202 E HA -0.119 4.226 4.350 -0.009 0.000 0.191 202 E C 2.354 179.010 176.600 0.094 0.000 0.985 202 E CA 1.362 57.811 56.400 0.083 0.000 0.801 202 E CB -0.203 29.583 29.700 0.143 0.000 0.750 202 E HN 0.235 nan 8.360 nan 0.000 0.452 203 S N 0.012 115.747 115.700 0.060 0.000 2.365 203 S HA -0.248 4.217 4.470 -0.009 0.000 0.225 203 S C 1.970 176.528 174.600 -0.069 0.000 1.039 203 S CA 1.301 59.571 58.200 0.116 0.000 1.033 203 S CB -0.621 62.687 63.200 0.179 0.000 0.887 203 S HN 0.521 nan 8.310 nan 0.000 0.447 204 A N 1.470 124.195 122.820 -0.159 0.000 1.877 204 A HA -0.171 4.143 4.320 -0.009 0.000 0.216 204 A C 2.041 179.348 177.584 -0.461 0.000 1.186 204 A CA 1.901 53.767 52.037 -0.286 0.000 0.620 204 A CB -0.601 18.298 19.000 -0.167 0.000 0.822 204 A HN 0.479 nan 8.150 nan 0.000 0.443 205 K N -0.375 119.886 120.400 -0.230 0.000 2.032 205 K HA -0.121 4.194 4.320 -0.009 0.000 0.209 205 K C 1.950 178.436 176.600 -0.190 0.000 1.048 205 K CA 1.617 57.786 56.287 -0.195 0.000 0.927 205 K CB -0.330 32.192 32.500 0.036 0.000 0.712 205 K HN 0.492 nan 8.250 nan 0.000 0.441 206 L N 0.640 121.808 121.223 -0.092 0.000 2.056 206 L HA -0.167 4.168 4.340 -0.009 0.000 0.207 206 L C 2.423 179.232 176.870 -0.103 0.000 1.078 206 L CA 1.005 55.816 54.840 -0.048 0.000 0.749 206 L CB -0.279 41.806 42.059 0.044 0.000 0.901 206 L HN 0.209 nan 8.230 nan 0.000 0.433 207 I N -0.340 120.136 120.570 -0.157 0.000 2.202 207 I HA -0.240 3.925 4.170 -0.009 0.000 0.242 207 I C 2.791 178.763 176.117 -0.242 0.000 1.091 207 I CA 1.088 62.286 61.300 -0.171 0.000 1.368 207 I CB -0.428 37.458 38.000 -0.189 0.000 1.058 207 I HN 0.173 nan 8.210 nan 0.000 0.410 208 A N 0.377 122.956 122.820 -0.401 0.000 1.877 208 A HA -0.274 4.041 4.320 -0.009 0.000 0.216 208 A C 2.331 179.748 177.584 -0.278 0.000 1.186 208 A CA 1.997 53.770 52.037 -0.441 0.000 0.620 208 A CB -0.699 17.789 19.000 -0.854 0.000 0.822 208 A HN 0.515 nan 8.150 nan 0.000 0.443 209 E N -0.415 119.649 120.200 -0.225 0.000 2.051 209 E HA -0.140 4.205 4.350 -0.009 0.000 0.192 209 E C 2.069 178.605 176.600 -0.107 0.000 0.991 209 E CA 1.241 57.566 56.400 -0.125 0.000 0.799 209 E CB -0.506 29.146 29.700 -0.079 0.000 0.748 209 E HN 0.479 nan 8.360 nan 0.000 0.449 210 G N 0.470 109.208 108.800 -0.104 0.000 2.422 210 G HA2 -0.221 3.733 3.960 -0.009 0.000 0.218 210 G HA3 -0.221 3.733 3.960 -0.009 0.000 0.218 210 G C 1.551 176.391 174.900 -0.099 0.000 1.146 210 G CA 0.844 45.896 45.100 -0.079 0.000 0.769 210 G HN 0.415 nan 8.290 nan 0.000 0.547 211 A N -0.415 122.320 122.820 -0.142 0.000 2.178 211 A HA 0.471 4.786 4.320 -0.009 0.000 0.211 211 A C 1.947 179.406 177.584 -0.207 0.000 1.157 211 A CA 1.273 53.205 52.037 -0.175 0.000 0.780 211 A CB -0.373 18.496 19.000 -0.220 0.000 0.828 211 A HN 1.623 nan 8.150 nan 0.000 0.476 212 G N -0.953 107.739 108.800 -0.180 0.000 2.198 212 G HA2 -0.156 3.799 3.960 -0.009 0.000 0.257 212 G HA3 -0.156 3.799 3.960 -0.009 0.000 0.257 212 G C -0.048 174.726 174.900 -0.210 0.000 1.042 212 G CA 0.198 45.203 45.100 -0.159 0.000 0.791 212 G HN 0.799 nan 8.290 nan 0.000 0.502 213 V N 1.316 121.073 119.914 -0.261 0.000 2.350 213 V HA 0.486 4.601 4.120 -0.009 0.000 0.276 213 V C 1.475 177.506 176.094 -0.104 0.000 1.028 213 V CA 0.454 62.578 62.300 -0.293 0.000 0.860 213 V CB 1.411 32.960 31.823 -0.458 0.000 0.990 213 V HN 0.758 nan 8.190 nan 0.000 0.453 214 S N 2.974 118.647 115.700 -0.045 0.000 2.478 214 S HA 0.162 4.627 4.470 -0.009 0.000 0.222 214 S C 0.483 175.132 174.600 0.082 0.000 1.008 214 S CA -0.041 58.179 58.200 0.034 0.000 0.928 214 S CB 0.085 63.292 63.200 0.011 0.000 0.781 214 S HN 0.756 nan 8.310 nan 0.000 0.518 215 E N 1.306 121.537 120.200 0.052 0.000 2.102 215 E HA 0.474 4.819 4.350 -0.009 0.000 0.263 215 E C -1.298 175.314 176.600 0.020 0.000 0.894 215 E CA -0.680 55.722 56.400 0.005 0.000 0.746 215 E CB 0.997 30.692 29.700 -0.008 0.000 1.129 215 E HN 0.689 nan 8.360 nan 0.000 0.416 216 Y N 0.445 120.662 120.300 -0.138 0.000 2.625 216 Y HA 0.799 5.344 4.550 -0.009 0.000 0.338 216 Y C -1.656 174.159 175.900 -0.141 0.000 1.123 216 Y CA -1.208 56.795 58.100 -0.162 0.000 1.046 216 Y CB 1.177 39.545 38.460 -0.153 0.000 1.299 216 Y HN 0.408 nan 8.280 nan 0.000 0.464 217 A N 1.057 123.814 122.820 -0.104 0.000 2.556 217 A HA 0.795 5.109 4.320 -0.009 0.000 0.294 217 A C -2.070 175.449 177.584 -0.109 0.000 1.091 217 A CA -0.859 51.070 52.037 -0.180 0.000 0.704 217 A CB 1.674 20.597 19.000 -0.129 0.000 1.300 217 A HN 0.838 nan 8.150 nan 0.000 0.406 218 V N 0.930 120.720 119.914 -0.206 0.000 2.417 218 V HA 0.755 4.869 4.120 -0.009 0.000 0.291 218 V C 0.689 176.557 176.094 -0.375 0.000 1.024 218 V CA 0.389 62.459 62.300 -0.383 0.000 0.861 218 V CB 1.337 32.726 31.823 -0.723 0.000 0.985 218 V HN 1.371 nan 8.190 nan 0.000 0.436 219 G N 2.887 111.423 108.800 -0.440 0.000 2.733 219 G HA2 0.715 4.669 3.960 -0.009 0.000 0.288 219 G HA3 0.715 4.669 3.960 -0.009 0.000 0.288 219 G C -2.122 172.439 174.900 -0.565 0.000 1.373 219 G CA -0.678 44.218 45.100 -0.340 0.000 0.895 219 G HN 0.555 nan 8.290 nan 0.000 0.479 220 W N -0.454 120.857 121.300 0.019 0.000 2.799 220 W HA 0.664 5.318 4.660 -0.011 0.000 0.349 220 W C 0.117 176.667 176.519 0.052 0.000 1.100 220 W CA -0.600 56.773 57.345 0.047 0.000 1.174 220 W CB 2.007 31.513 29.460 0.076 0.000 1.427 220 W HN 0.744 nan 8.180 nan 0.000 0.547 221 Q N -0.728 119.262 119.800 0.317 0.000 2.511 221 Q HA 0.584 4.919 4.340 -0.009 0.000 0.289 221 Q C -0.358 175.639 176.000 -0.004 0.000 1.021 221 Q CA -0.878 55.007 55.803 0.136 0.000 0.785 221 Q CB 1.829 30.630 28.738 0.105 0.000 1.472 221 Q HN 0.498 nan 8.270 nan 0.000 0.411 222 S N -0.835 114.797 115.700 -0.113 0.000 3.586 222 S HA -0.222 4.243 4.470 -0.009 0.000 0.309 222 S C -0.178 174.188 174.600 -0.390 0.000 1.195 222 S CA 1.361 59.397 58.200 -0.272 0.000 0.895 222 S CB -2.078 60.888 63.200 -0.389 0.000 0.983 222 S HN 0.809 nan 8.310 nan 0.000 0.563 223 E N 1.018 121.024 120.200 -0.325 0.000 2.442 223 E HA 0.452 4.796 4.350 -0.009 0.000 0.262 223 E C 1.020 177.059 176.600 -0.935 0.000 1.004 223 E CA 0.004 56.002 56.400 -0.670 0.000 0.928 223 E CB 0.285 29.612 29.700 -0.622 0.000 0.937 223 E HN 0.377 nan 8.360 nan 0.000 0.446 224 G N 1.432 109.253 108.800 -1.632 0.000 2.570 224 G HA2 -0.009 3.946 3.960 -0.009 0.000 0.276 224 G HA3 -0.009 3.946 3.960 -0.009 0.000 0.276 224 G C -0.483 173.991 174.900 -0.711 0.000 1.346 224 G CA -0.714 43.890 45.100 -0.827 0.000 1.034 224 G HN 0.783 nan 8.290 nan 0.000 0.512 225 N N -0.320 118.273 118.700 -0.177 0.000 3.012 225 N HA 0.265 5.000 4.740 -0.009 0.000 0.270 225 N C -0.141 175.471 175.510 0.171 0.000 1.469 225 N CA -0.402 52.627 53.050 -0.035 0.000 0.928 225 N CB 0.317 38.788 38.487 -0.028 0.000 1.219 225 N HN 0.577 nan 8.380 nan 0.000 0.492 226 T N -1.017 113.788 114.554 0.419 0.000 2.902 226 T HA 0.413 4.758 4.350 -0.009 0.000 0.283 226 T C -1.399 173.496 174.700 0.326 0.000 1.009 226 T CA -1.615 60.716 62.100 0.385 0.000 1.051 226 T CB 1.818 70.936 68.868 0.417 0.000 0.999 226 T HN 0.120 nan 8.240 nan 0.000 0.474 227 P HA -0.003 nan 4.420 nan 0.000 0.220 227 P C -0.028 177.345 177.300 0.122 0.000 1.148 227 P CA 0.740 63.918 63.100 0.129 0.000 0.803 227 P CB -0.009 31.739 31.700 0.080 0.000 0.782 228 D N 1.618 122.074 120.400 0.093 0.000 2.372 228 D HA 0.131 4.766 4.640 -0.009 0.000 0.243 228 D C -1.975 174.350 176.300 0.041 0.000 1.121 228 D CA -1.290 52.719 54.000 0.016 0.000 0.898 228 D CB 0.164 40.921 40.800 -0.072 0.000 1.202 228 D HN 0.158 nan 8.370 nan 0.000 0.428 229 P HA 0.004 nan 4.420 nan 0.000 0.267 229 P C -0.680 176.626 177.300 0.009 0.000 1.200 229 P CA 0.008 63.154 63.100 0.077 0.000 0.772 229 P CB 0.423 32.133 31.700 0.017 0.000 0.855 230 W N 1.497 122.754 121.300 -0.073 0.000 2.578 230 W HA 0.434 5.090 4.660 -0.005 0.000 0.353 230 W C 0.206 176.624 176.519 -0.168 0.000 1.088 230 W CA -0.726 56.548 57.345 -0.119 0.000 1.235 230 W CB 0.451 29.859 29.460 -0.086 0.000 1.362 230 W HN 0.176 nan 8.180 nan 0.000 0.592 231 L N 2.660 123.823 121.223 -0.100 0.000 2.540 231 L HA 0.342 4.677 4.340 -0.009 0.000 0.276 231 L C 0.892 177.642 176.870 -0.200 0.000 1.212 231 L CA 0.690 55.291 54.840 -0.397 0.000 0.893 231 L CB -0.568 40.795 42.059 -1.159 0.000 1.138 231 L HN 0.612 nan 8.230 nan 0.000 0.491 232 G N 3.397 112.200 108.800 0.005 0.000 2.866 232 G HA2 0.691 4.646 3.960 -0.009 0.000 0.289 232 G HA3 0.691 4.646 3.960 -0.009 0.000 0.289 232 G C -2.874 172.276 174.900 0.417 0.000 1.396 232 G CA -0.767 44.496 45.100 0.271 0.000 0.848 232 G HN 0.415 nan 8.290 nan 0.000 0.515 233 P HA 0.272 nan 4.420 nan 0.000 0.277 233 P C -0.918 176.520 177.300 0.230 0.000 1.240 233 P CA -0.249 62.975 63.100 0.207 0.000 0.798 233 P CB 1.584 33.364 31.700 0.133 0.000 0.979 234 D N 0.053 120.548 120.400 0.158 0.000 2.382 234 D HA 0.020 4.654 4.640 -0.009 0.000 0.245 234 D C 1.547 177.897 176.300 0.084 0.000 1.120 234 D CA -0.463 53.614 54.000 0.128 0.000 0.890 234 D CB 0.835 41.675 40.800 0.065 0.000 1.201 234 D HN 0.148 nan 8.370 nan 0.000 0.433 235 V N 1.364 121.324 119.914 0.076 0.000 2.453 235 V HA -0.321 3.794 4.120 -0.009 0.000 0.252 235 V C 1.762 177.875 176.094 0.031 0.000 1.068 235 V CA 1.651 63.995 62.300 0.072 0.000 1.070 235 V CB -1.091 30.791 31.823 0.098 0.000 0.664 235 V HN 0.641 nan 8.190 nan 0.000 0.461 236 Q N 0.203 119.990 119.800 -0.021 0.000 2.079 236 Q HA -0.153 4.182 4.340 -0.009 0.000 0.200 236 Q C 2.182 178.152 176.000 -0.049 0.000 0.974 236 Q CA 1.867 57.627 55.803 -0.071 0.000 0.840 236 Q CB -0.271 28.411 28.738 -0.093 0.000 0.898 236 Q HN 0.684 nan 8.270 nan 0.000 0.430 237 D N 0.540 120.934 120.400 -0.011 0.000 2.123 237 D HA -0.119 4.516 4.640 -0.009 0.000 0.200 237 D C 1.910 178.225 176.300 0.026 0.000 0.976 237 D CA 0.623 54.628 54.000 0.009 0.000 0.831 237 D CB -0.093 40.723 40.800 0.027 0.000 0.974 237 D HN 0.092 nan 8.370 nan 0.000 0.469 238 L N 1.194 122.439 121.223 0.038 0.000 2.042 238 L HA -0.151 4.184 4.340 -0.009 0.000 0.210 238 L C 2.177 179.077 176.870 0.050 0.000 1.076 238 L CA 1.770 56.643 54.840 0.054 0.000 0.749 238 L CB -1.004 41.087 42.059 0.054 0.000 0.893 238 L HN -0.066 nan 8.230 nan 0.000 0.432 239 T N -0.500 114.038 114.554 -0.027 0.000 2.652 239 T HA -0.245 4.099 4.350 -0.009 0.000 0.267 239 T C 2.028 176.658 174.700 -0.117 0.000 1.039 239 T CA 1.828 63.789 62.100 -0.231 0.000 1.153 239 T CB -0.272 68.365 68.868 -0.386 0.000 0.863 239 T HN 0.339 nan 8.240 nan 0.000 0.428 240 R N 0.636 121.106 120.500 -0.049 0.000 2.081 240 R HA -0.134 4.200 4.340 -0.009 0.000 0.235 240 R C 2.305 178.706 176.300 0.169 0.000 1.131 240 R CA 1.860 57.995 56.100 0.058 0.000 0.960 240 R CB -0.380 29.929 30.300 0.015 0.000 0.856 240 R HN 0.307 nan 8.270 nan 0.000 0.436 241 D N 0.204 120.677 120.400 0.122 0.000 2.092 241 D HA -0.180 4.455 4.640 -0.009 0.000 0.193 241 D C 1.957 178.366 176.300 0.183 0.000 0.994 241 D CA 1.398 55.474 54.000 0.127 0.000 0.828 241 D CB -0.095 40.760 40.800 0.093 0.000 0.963 241 D HN 0.241 nan 8.370 nan 0.000 0.450 242 L N -0.657 120.719 121.223 0.255 0.000 2.046 242 L HA -0.123 4.212 4.340 -0.009 0.000 0.208 242 L C 2.346 179.519 176.870 0.505 0.000 1.077 242 L CA 0.868 55.945 54.840 0.395 0.000 0.747 242 L CB -0.526 41.813 42.059 0.467 0.000 0.896 242 L HN 0.105 nan 8.230 nan 0.000 0.432 243 F N 1.160 121.359 119.950 0.416 0.000 2.102 243 F HA -0.227 4.295 4.527 -0.009 0.000 0.298 243 F C 2.397 178.276 175.800 0.132 0.000 1.105 243 F CA 1.765 59.967 58.000 0.336 0.000 1.239 243 F CB -0.132 39.041 39.000 0.289 0.000 0.991 243 F HN 0.047 nan 8.300 nan 0.000 0.474 244 E N -0.389 119.871 120.200 0.099 0.000 2.110 244 E HA -0.286 4.059 4.350 -0.009 0.000 0.193 244 E C 2.202 178.733 176.600 -0.115 0.000 0.988 244 E CA 1.310 57.683 56.400 -0.045 0.000 0.804 244 E CB -0.334 29.406 29.700 0.066 0.000 0.745 244 E HN 0.593 nan 8.360 nan 0.000 0.458 245 Q N 0.728 120.504 119.800 -0.040 0.000 2.046 245 Q HA -0.137 4.198 4.340 -0.009 0.000 0.200 245 Q C 1.342 177.250 176.000 -0.152 0.000 0.975 245 Q CA 1.320 57.091 55.803 -0.053 0.000 0.836 245 Q CB 0.292 29.047 28.738 0.029 0.000 0.896 245 Q HN 0.021 nan 8.270 nan 0.000 0.428 246 K N -2.112 118.134 120.400 -0.257 0.000 2.517 246 K HA 0.168 4.483 4.320 -0.009 0.000 0.210 246 K C 0.078 176.274 176.600 -0.673 0.000 1.166 246 K CA 0.468 56.469 56.287 -0.477 0.000 1.030 246 K CB 1.599 33.750 32.500 -0.582 0.000 0.974 246 K HN 0.364 nan 8.250 nan 0.000 0.585 247 G N 2.065 110.481 108.800 -0.639 0.000 2.198 247 G HA2 -0.288 3.667 3.960 -0.009 0.000 0.257 247 G HA3 -0.288 3.667 3.960 -0.009 0.000 0.257 247 G C -0.279 174.483 174.900 -0.230 0.000 1.042 247 G CA -0.032 44.689 45.100 -0.632 0.000 0.791 247 G HN 0.208 nan 8.290 nan 0.000 0.502 248 Y N -0.194 120.148 120.300 0.070 0.000 2.702 248 Y HA 0.207 4.750 4.550 -0.010 0.000 0.336 248 Y C 1.881 177.853 175.900 0.120 0.000 1.235 248 Y CA 0.882 58.959 58.100 -0.037 0.000 1.492 248 Y CB 0.519 38.719 38.460 -0.432 0.000 1.308 248 Y HN 0.327 nan 8.280 nan 0.000 0.589 249 Q N 1.595 121.496 119.800 0.168 0.000 2.408 249 Q HA 0.363 4.698 4.340 -0.009 0.000 0.205 249 Q C -0.223 175.854 176.000 0.128 0.000 0.919 249 Q CA 0.387 56.288 55.803 0.163 0.000 0.932 249 Q CB 0.507 29.306 28.738 0.101 0.000 1.058 249 Q HN 0.691 nan 8.270 nan 0.000 0.517 250 A N 0.312 123.142 122.820 0.016 0.000 2.547 250 A HA 0.655 4.969 4.320 -0.009 0.000 0.297 250 A C -1.723 175.724 177.584 -0.229 0.000 1.056 250 A CA -0.557 51.504 52.037 0.041 0.000 0.688 250 A CB 0.926 19.981 19.000 0.092 0.000 1.282 250 A HN 0.123 nan 8.150 nan 0.000 0.400 251 F N 1.163 121.110 119.950 -0.005 0.000 2.507 251 F HA 0.582 5.106 4.527 -0.004 0.000 0.325 251 F C -0.046 175.576 175.800 -0.296 0.000 1.116 251 F CA -0.628 57.245 58.000 -0.212 0.000 0.930 251 F CB 2.555 41.425 39.000 -0.218 0.000 1.146 251 F HN 0.318 nan 8.300 nan 0.000 0.447 252 V N 4.123 123.871 119.914 -0.277 0.000 2.384 252 V HA 0.324 4.439 4.120 -0.009 0.000 0.287 252 V C -1.046 174.826 176.094 -0.370 0.000 1.020 252 V CA -1.001 61.173 62.300 -0.209 0.000 0.850 252 V CB 1.024 32.771 31.823 -0.127 0.000 0.987 252 V HN 0.507 nan 8.190 nan 0.000 0.436 253 Y N 3.368 123.597 120.300 -0.118 0.000 2.335 253 Y HA 0.534 5.079 4.550 -0.009 0.000 0.339 253 Y C 0.198 176.032 175.900 -0.109 0.000 0.987 253 Y CA -0.754 57.286 58.100 -0.099 0.000 1.140 253 Y CB 1.806 40.210 38.460 -0.094 0.000 1.173 253 Y HN 0.344 nan 8.280 nan 0.000 0.486 254 V N 6.390 126.247 119.914 -0.095 0.000 2.250 254 V HA 0.254 4.369 4.120 -0.009 0.000 0.268 254 V C -2.336 173.542 176.094 -0.361 0.000 1.043 254 V CA -1.959 60.110 62.300 -0.384 0.000 0.814 254 V CB 0.983 32.460 31.823 -0.576 0.000 1.072 254 V HN 0.566 nan 8.190 nan 0.000 0.451 255 P HA 0.091 nan 4.420 nan 0.000 0.230 255 P C 1.027 178.389 177.300 0.104 0.000 1.791 255 P CA 0.319 63.479 63.100 0.100 0.000 1.020 255 P CB 0.872 32.736 31.700 0.274 0.000 1.977 256 V N 2.465 122.261 119.914 -0.196 0.000 2.568 256 V HA -0.164 3.950 4.120 -0.009 0.000 0.253 256 V C 2.152 178.381 176.094 0.225 0.000 1.072 256 V CA 2.697 64.911 62.300 -0.143 0.000 1.084 256 V CB -1.159 30.476 31.823 -0.313 0.000 0.676 256 V HN 0.449 nan 8.190 nan 0.000 0.469 257 G N -1.060 107.835 108.800 0.159 0.000 2.471 257 G HA2 -0.095 3.860 3.960 -0.009 0.000 0.219 257 G HA3 -0.095 3.860 3.960 -0.009 0.000 0.219 257 G C 0.378 175.203 174.900 -0.126 0.000 1.125 257 G CA 0.212 45.339 45.100 0.045 0.000 0.775 257 G HN 0.508 nan 8.290 nan 0.000 0.548 258 F N -0.892 119.214 119.950 0.259 0.000 2.458 258 F HA 0.434 4.957 4.527 -0.008 0.000 0.330 258 F C 0.876 176.825 175.800 0.248 0.000 1.082 258 F CA -1.070 57.077 58.000 0.245 0.000 0.995 258 F CB 2.207 41.333 39.000 0.209 0.000 1.170 258 F HN -0.112 nan 8.300 nan 0.000 0.478 259 V N -0.892 119.229 119.914 0.344 0.000 3.528 259 V HA 0.770 4.885 4.120 -0.009 0.000 0.294 259 V C 0.251 176.321 176.094 -0.040 0.000 1.404 259 V CA 0.359 62.736 62.300 0.129 0.000 1.065 259 V CB -0.361 31.583 31.823 0.203 0.000 0.904 259 V HN 0.754 nan 8.190 nan 0.000 0.435 260 A N -0.386 122.419 122.820 -0.025 0.000 2.602 260 A HA 0.705 5.019 4.320 -0.009 0.000 0.290 260 A C -1.381 176.077 177.584 -0.209 0.000 1.114 260 A CA -0.414 51.497 52.037 -0.209 0.000 0.683 260 A CB 1.060 19.786 19.000 -0.457 0.000 1.281 260 A HN 0.087 nan 8.150 nan 0.000 0.416 261 D N 1.791 122.103 120.400 -0.146 0.000 2.662 261 D HA 0.283 4.918 4.640 -0.009 0.000 0.228 261 D C 0.278 176.620 176.300 0.071 0.000 1.093 261 D CA 0.922 54.914 54.000 -0.013 0.000 1.075 261 D CB -0.741 40.085 40.800 0.043 0.000 1.122 261 D HN 0.548 nan 8.370 nan 0.000 0.475 262 H N -0.637 118.485 119.070 0.087 0.000 2.748 262 H HA 0.214 4.764 4.556 -0.009 0.000 0.315 262 H C 1.093 176.445 175.328 0.039 0.000 1.429 262 H CA -1.245 54.860 56.048 0.095 0.000 1.444 262 H CB 1.311 31.160 29.762 0.145 0.000 1.827 262 H HN -0.007 nan 8.280 nan 0.000 0.754 263 L N 0.694 122.035 121.223 0.197 0.000 2.131 263 L HA -0.137 4.198 4.340 -0.009 0.000 0.210 263 L C 1.496 178.365 176.870 -0.002 0.000 1.092 263 L CA 1.789 56.639 54.840 0.017 0.000 0.759 263 L CB -0.382 41.596 42.059 -0.135 0.000 0.903 263 L HN 0.606 nan 8.230 nan 0.000 0.435 264 E N -1.735 118.435 120.200 -0.050 0.000 2.482 264 E HA -0.080 4.265 4.350 -0.009 0.000 0.196 264 E C 1.818 178.170 176.600 -0.414 0.000 1.047 264 E CA 0.526 56.781 56.400 -0.242 0.000 0.869 264 E CB 0.259 29.775 29.700 -0.306 0.000 0.836 264 E HN 0.402 nan 8.360 nan 0.000 0.520 265 V N 0.057 119.804 119.914 -0.279 0.000 2.743 265 V HA -0.060 4.055 4.120 -0.009 0.000 0.237 265 V C 1.913 177.976 176.094 -0.051 0.000 1.113 265 V CA 0.458 62.648 62.300 -0.183 0.000 1.141 265 V CB -0.099 31.663 31.823 -0.101 0.000 0.873 265 V HN 0.212 nan 8.190 nan 0.000 0.486 266 L N -1.052 120.174 121.223 0.005 0.000 2.191 266 L HA -0.177 4.157 4.340 -0.009 0.000 0.212 266 L C 2.301 179.200 176.870 0.047 0.000 1.103 266 L CA 2.070 56.933 54.840 0.038 0.000 0.769 266 L CB -0.384 41.715 42.059 0.065 0.000 0.908 266 L HN 0.473 nan 8.230 nan 0.000 0.438 267 Y N 0.050 120.300 120.300 -0.083 0.000 2.382 267 Y HA -0.044 4.499 4.550 -0.011 0.000 0.292 267 Y C 2.149 178.018 175.900 -0.052 0.000 1.151 267 Y CA 0.705 58.766 58.100 -0.065 0.000 1.198 267 Y CB 0.249 38.627 38.460 -0.137 0.000 1.195 267 Y HN 0.039 nan 8.280 nan 0.000 0.530 268 D N -0.065 120.358 120.400 0.039 0.000 2.178 268 D HA -0.140 4.495 4.640 -0.009 0.000 0.202 268 D C 1.320 177.504 176.300 -0.195 0.000 0.974 268 D CA 1.188 55.149 54.000 -0.065 0.000 0.841 268 D CB -0.041 40.722 40.800 -0.061 0.000 0.953 268 D HN 0.424 nan 8.370 nan 0.000 0.478 269 N N 0.283 118.871 118.700 -0.187 0.000 2.413 269 N HA -0.059 4.676 4.740 -0.009 0.000 0.193 269 N C 1.056 176.403 175.510 -0.272 0.000 1.043 269 N CA 0.596 53.514 53.050 -0.222 0.000 0.910 269 N CB -0.200 38.230 38.487 -0.096 0.000 1.111 269 N HN 0.011 nan 8.380 nan 0.000 0.452 270 D N -0.011 120.288 120.400 -0.169 0.000 2.309 270 D HA -0.116 4.519 4.640 -0.009 0.000 0.212 270 D C 1.381 177.420 176.300 -0.435 0.000 0.968 270 D CA 0.779 54.607 54.000 -0.287 0.000 0.882 270 D CB 0.036 40.797 40.800 -0.066 0.000 0.918 270 D HN 0.355 nan 8.370 nan 0.000 0.503 271 Y N 0.876 120.863 120.300 -0.521 0.000 2.453 271 Y HA 0.132 4.674 4.550 -0.013 0.000 0.273 271 Y C 2.036 177.579 175.900 -0.596 0.000 1.130 271 Y CA 0.759 58.498 58.100 -0.603 0.000 1.271 271 Y CB -0.023 37.954 38.460 -0.805 0.000 1.253 271 Y HN -0.229 nan 8.280 nan 0.000 0.512 272 E N -0.295 119.430 120.200 -0.791 0.000 2.058 272 E HA -0.239 4.105 4.350 -0.009 0.000 0.194 272 E C 2.221 178.478 176.600 -0.571 0.000 0.997 272 E CA 1.718 57.707 56.400 -0.686 0.000 0.801 272 E CB -0.404 29.078 29.700 -0.362 0.000 0.746 272 E HN 0.470 nan 8.360 nan 0.000 0.450 273 C N 0.772 119.757 119.300 -0.524 0.000 2.446 273 C HA -0.081 4.374 4.460 -0.009 0.000 0.277 273 C C 2.576 177.277 174.990 -0.482 0.000 1.275 273 C CA 0.722 59.442 59.018 -0.496 0.000 1.727 273 C CB -0.563 26.733 27.740 -0.740 0.000 2.010 273 C HN 0.340 nan 8.230 nan 0.000 0.486 274 K N 1.412 121.376 120.400 -0.727 0.000 2.103 274 K HA -0.108 4.207 4.320 -0.009 0.000 0.207 274 K C 1.692 177.979 176.600 -0.523 0.000 1.048 274 K CA 1.521 57.355 56.287 -0.755 0.000 0.930 274 K CB -0.605 31.298 32.500 -0.995 0.000 0.716 274 K HN 0.311 nan 8.250 nan 0.000 0.444 275 V N 0.008 119.549 119.914 -0.621 0.000 2.282 275 V HA -0.273 3.842 4.120 -0.009 0.000 0.249 275 V C 2.273 178.161 176.094 -0.344 0.000 1.057 275 V CA 1.966 63.964 62.300 -0.505 0.000 1.032 275 V CB -0.427 31.022 31.823 -0.623 0.000 0.645 275 V HN 0.188 nan 8.190 nan 0.000 0.447 276 V N 0.733 120.447 119.914 -0.333 0.000 2.307 276 V HA -0.244 3.871 4.120 -0.009 0.000 0.245 276 V C 2.799 178.733 176.094 -0.266 0.000 1.045 276 V CA 2.472 64.610 62.300 -0.269 0.000 1.024 276 V CB -1.316 30.354 31.823 -0.254 0.000 0.651 276 V HN 0.836 nan 8.190 nan 0.000 0.449 277 T N -2.001 112.416 114.554 -0.228 0.000 2.746 277 T HA -0.245 4.100 4.350 -0.009 0.000 0.267 277 T C 1.591 176.197 174.700 -0.156 0.000 1.039 277 T CA 1.726 63.736 62.100 -0.149 0.000 1.142 277 T CB -0.514 68.390 68.868 0.061 0.000 0.866 277 T HN 0.365 nan 8.240 nan 0.000 0.444 278 D N 1.381 121.675 120.400 -0.177 0.000 2.144 278 D HA -0.056 4.579 4.640 -0.009 0.000 0.199 278 D C 1.940 178.147 176.300 -0.156 0.000 0.984 278 D CA 1.235 55.142 54.000 -0.156 0.000 0.834 278 D CB -0.656 40.041 40.800 -0.172 0.000 0.955 278 D HN 0.475 nan 8.370 nan 0.000 0.465 279 D N -0.053 120.237 120.400 -0.184 0.000 2.117 279 D HA -0.094 4.541 4.640 -0.009 0.000 0.198 279 D C 2.034 178.219 176.300 -0.192 0.000 0.982 279 D CA 0.759 54.661 54.000 -0.164 0.000 0.828 279 D CB -0.045 40.659 40.800 -0.161 0.000 0.967 279 D HN 0.399 nan 8.370 nan 0.000 0.464 280 I N -4.226 116.158 120.570 -0.310 0.000 3.578 280 I HA 0.323 4.488 4.170 -0.009 0.000 0.295 280 I C 1.357 177.224 176.117 -0.417 0.000 1.280 280 I CA 0.660 61.633 61.300 -0.544 0.000 1.347 280 I CB -0.074 37.221 38.000 -1.174 0.000 1.051 280 I HN 0.118 nan 8.210 nan 0.000 0.460 281 G N 1.597 110.267 108.800 -0.217 0.000 2.132 281 G HA2 -0.135 3.819 3.960 -0.009 0.000 0.228 281 G HA3 -0.135 3.819 3.960 -0.009 0.000 0.228 281 G C 0.186 175.067 174.900 -0.032 0.000 1.000 281 G CA 0.018 45.065 45.100 -0.089 0.000 0.693 281 G HN 0.931 nan 8.290 nan 0.000 0.515 282 A N -0.284 122.513 122.820 -0.037 0.000 2.294 282 A HA 0.882 5.197 4.320 -0.009 0.000 0.330 282 A C 0.673 178.308 177.584 0.085 0.000 1.133 282 A CA 0.403 52.500 52.037 0.101 0.000 0.836 282 A CB 1.057 20.232 19.000 0.292 0.000 1.190 282 A HN 0.982 nan 8.150 nan 0.000 0.492 283 S N 0.004 115.757 115.700 0.088 0.000 2.565 283 S HA 0.370 4.835 4.470 -0.009 0.000 0.276 283 S C -0.831 173.739 174.600 -0.050 0.000 1.326 283 S CA 0.111 58.286 58.200 -0.041 0.000 1.045 283 S CB 0.270 63.440 63.200 -0.049 0.000 0.918 283 S HN 0.538 nan 8.310 nan 0.000 0.505 284 Y N 3.113 123.213 120.300 -0.333 0.000 2.331 284 Y HA 0.549 5.095 4.550 -0.007 0.000 0.338 284 Y C -1.494 174.121 175.900 -0.475 0.000 0.992 284 Y CA -0.774 57.211 58.100 -0.193 0.000 1.121 284 Y CB 0.551 38.936 38.460 -0.124 0.000 1.184 284 Y HN 0.601 nan 8.280 nan 0.000 0.469 285 Y N 5.170 125.215 120.300 -0.426 0.000 2.477 285 Y HA 0.639 5.185 4.550 -0.007 0.000 0.347 285 Y C -0.455 175.179 175.900 -0.444 0.000 0.981 285 Y CA -1.235 56.669 58.100 -0.326 0.000 1.033 285 Y CB 1.819 40.167 38.460 -0.186 0.000 1.245 285 Y HN 0.454 nan 8.280 nan 0.000 0.455 286 R N 3.608 124.080 120.500 -0.046 0.000 2.695 286 R HA 0.396 4.731 4.340 -0.009 0.000 0.288 286 R C -3.374 173.038 176.300 0.185 0.000 1.344 286 R CA -1.801 54.337 56.100 0.063 0.000 1.005 286 R CB 1.321 31.672 30.300 0.084 0.000 1.233 286 R HN 0.490 nan 8.270 nan 0.000 0.442 287 P HA 0.126 nan 4.420 nan 0.000 0.272 287 P C -0.424 177.034 177.300 0.263 0.000 1.240 287 P CA -0.317 62.922 63.100 0.231 0.000 0.791 287 P CB 0.601 32.453 31.700 0.254 0.000 0.978 288 E N 1.032 121.315 120.200 0.138 0.000 2.529 288 E HA -0.003 4.341 4.350 -0.009 0.000 0.259 288 E C 0.311 176.983 176.600 0.121 0.000 0.966 288 E CA 0.433 56.902 56.400 0.116 0.000 0.937 288 E CB 0.142 29.882 29.700 0.067 0.000 0.923 288 E HN 0.298 nan 8.360 nan 0.000 0.468 289 M N 4.289 123.975 119.600 0.144 0.000 2.245 289 M HA 0.062 4.537 4.480 -0.009 0.000 0.330 289 M C -1.369 174.843 176.300 -0.146 0.000 1.098 289 M CA -2.195 53.164 55.300 0.099 0.000 1.172 289 M CB -0.559 32.112 32.600 0.117 0.000 1.467 289 M HN 0.102 nan 8.290 nan 0.000 0.454 290 P HA -0.181 nan 4.420 nan 0.000 0.216 290 P C 0.273 177.279 177.300 -0.490 0.000 1.153 290 P CA 1.143 63.651 63.100 -0.985 0.000 0.858 290 P CB 0.129 30.740 31.700 -1.815 0.000 0.789 291 N N -1.595 116.905 118.700 -0.332 0.000 1.149 291 N HA -0.268 4.467 4.740 -0.009 0.000 0.118 291 N C 0.687 176.214 175.510 0.028 0.000 0.756 291 N CA 1.981 54.969 53.050 -0.103 0.000 0.861 291 N CB -1.771 36.691 38.487 -0.041 0.000 1.099 291 N HN 0.198 nan 8.380 nan 0.000 0.597 292 A N 0.891 123.750 122.820 0.065 0.000 2.630 292 A HA 0.184 4.498 4.320 -0.009 0.000 0.290 292 A C 0.235 177.868 177.584 0.081 0.000 1.267 292 A CA -0.159 51.947 52.037 0.115 0.000 0.950 292 A CB 0.072 19.128 19.000 0.094 0.000 1.144 292 A HN 0.318 nan 8.150 nan 0.000 0.527 293 K N 0.790 121.232 120.400 0.070 0.000 2.382 293 K HA 0.152 4.467 4.320 -0.009 0.000 0.275 293 K C -1.808 174.812 176.600 0.034 0.000 1.009 293 K CA -1.444 54.874 56.287 0.051 0.000 0.970 293 K CB 0.774 33.311 32.500 0.061 0.000 0.934 293 K HN -0.017 nan 8.250 nan 0.000 0.479 294 P HA -0.242 nan 4.420 nan 0.000 0.216 294 P C 1.065 178.312 177.300 -0.088 0.000 1.153 294 P CA 1.298 64.343 63.100 -0.092 0.000 0.858 294 P CB 0.215 31.873 31.700 -0.069 0.000 0.789 295 E N -1.637 118.576 120.200 0.021 0.000 2.085 295 E HA -0.230 4.115 4.350 -0.009 0.000 0.194 295 E C 1.799 178.452 176.600 0.087 0.000 0.994 295 E CA 0.977 57.425 56.400 0.079 0.000 0.801 295 E CB -0.498 29.322 29.700 0.200 0.000 0.743 295 E HN 0.113 nan 8.360 nan 0.000 0.453 296 F N 1.163 121.040 119.950 -0.123 0.000 2.163 296 F HA -0.134 4.388 4.527 -0.008 0.000 0.297 296 F C 1.928 177.624 175.800 -0.174 0.000 1.094 296 F CA 0.879 58.769 58.000 -0.184 0.000 1.290 296 F CB -0.180 38.629 39.000 -0.318 0.000 1.017 296 F HN 0.041 nan 8.300 nan 0.000 0.483 297 I N 0.625 121.028 120.570 -0.277 0.000 2.208 297 I HA -0.291 3.873 4.170 -0.009 0.000 0.245 297 I C 2.155 178.042 176.117 -0.383 0.000 1.097 297 I CA 1.822 62.874 61.300 -0.412 0.000 1.363 297 I CB -1.548 36.269 38.000 -0.305 0.000 1.051 297 I HN 0.199 nan 8.210 nan 0.000 0.413 298 D N 0.732 120.939 120.400 -0.323 0.000 2.144 298 D HA -0.098 4.537 4.640 -0.009 0.000 0.200 298 D C 2.210 178.448 176.300 -0.102 0.000 0.978 298 D CA 1.369 55.291 54.000 -0.129 0.000 0.833 298 D CB 0.196 40.971 40.800 -0.042 0.000 0.961 298 D HN 0.263 nan 8.370 nan 0.000 0.470 299 A N 0.279 123.010 122.820 -0.148 0.000 1.883 299 A HA -0.135 4.180 4.320 -0.009 0.000 0.217 299 A C 2.417 179.809 177.584 -0.320 0.000 1.186 299 A CA 1.222 53.184 52.037 -0.126 0.000 0.624 299 A CB -0.914 18.106 19.000 0.033 0.000 0.822 299 A HN 0.360 nan 8.150 nan 0.000 0.444 300 L N -0.933 119.928 121.223 -0.604 0.000 2.083 300 L HA -0.201 4.134 4.340 -0.009 0.000 0.209 300 L C 3.110 179.707 176.870 -0.455 0.000 1.083 300 L CA 1.046 55.444 54.840 -0.736 0.000 0.752 300 L CB -0.656 40.845 42.059 -0.929 0.000 0.899 300 L HN 0.473 nan 8.230 nan 0.000 0.433 301 A N -0.301 122.335 122.820 -0.307 0.000 1.902 301 A HA -0.197 4.118 4.320 -0.009 0.000 0.217 301 A C 2.360 179.839 177.584 -0.176 0.000 1.181 301 A CA 2.327 54.238 52.037 -0.211 0.000 0.623 301 A CB -0.858 18.123 19.000 -0.031 0.000 0.818 301 A HN 0.370 nan 8.150 nan 0.000 0.443 302 T N -0.280 114.196 114.554 -0.130 0.000 2.746 302 T HA -0.116 4.229 4.350 -0.009 0.000 0.267 302 T C 1.894 176.538 174.700 -0.092 0.000 1.039 302 T CA 1.517 63.568 62.100 -0.081 0.000 1.142 302 T CB -0.459 68.387 68.868 -0.038 0.000 0.866 302 T HN 0.158 nan 8.240 nan 0.000 0.444 303 V N 1.274 121.101 119.914 -0.145 0.000 2.282 303 V HA -0.181 3.934 4.120 -0.009 0.000 0.249 303 V C 2.650 178.671 176.094 -0.122 0.000 1.057 303 V CA 1.537 63.757 62.300 -0.134 0.000 1.032 303 V CB -0.774 30.892 31.823 -0.261 0.000 0.645 303 V HN 0.316 nan 8.190 nan 0.000 0.447 304 V N -0.437 119.365 119.914 -0.186 0.000 2.295 304 V HA -0.240 3.875 4.120 -0.009 0.000 0.246 304 V C 2.276 178.327 176.094 -0.072 0.000 1.049 304 V CA 2.011 64.219 62.300 -0.154 0.000 1.024 304 V CB -0.498 31.161 31.823 -0.272 0.000 0.648 304 V HN 0.439 nan 8.190 nan 0.000 0.447 305 L N -0.650 120.529 121.223 -0.074 0.000 2.093 305 L HA -0.179 4.156 4.340 -0.009 0.000 0.208 305 L C 2.574 179.446 176.870 0.004 0.000 1.085 305 L CA 1.572 56.408 54.840 -0.007 0.000 0.755 305 L CB -0.594 41.456 42.059 -0.016 0.000 0.904 305 L HN 0.298 nan 8.230 nan 0.000 0.435 306 K N 0.201 120.595 120.400 -0.011 0.000 2.097 306 K HA -0.231 4.084 4.320 -0.009 0.000 0.206 306 K C 2.129 178.737 176.600 0.013 0.000 1.049 306 K CA 1.252 57.541 56.287 0.003 0.000 0.933 306 K CB -0.066 32.435 32.500 0.002 0.000 0.717 306 K HN -0.042 nan 8.250 nan 0.000 0.442 307 K N 1.321 121.728 120.400 0.013 0.000 2.209 307 K HA -0.064 4.251 4.320 -0.009 0.000 0.204 307 K C 1.387 178.008 176.600 0.034 0.000 1.048 307 K CA 1.134 57.437 56.287 0.026 0.000 0.940 307 K CB 0.041 32.558 32.500 0.028 0.000 0.729 307 K HN 0.091 nan 8.250 nan 0.000 0.451 308 L N -1.042 120.205 121.223 0.040 0.000 2.592 308 L HA 0.238 4.573 4.340 -0.009 0.000 0.227 308 L C 0.936 177.827 176.870 0.035 0.000 1.127 308 L CA 0.281 55.150 54.840 0.049 0.000 0.884 308 L CB -0.066 42.043 42.059 0.083 0.000 1.065 308 L HN 0.461 nan 8.230 nan 0.000 0.457 309 G N 1.130 109.946 108.800 0.027 0.000 2.160 309 G HA2 -0.283 3.671 3.960 -0.009 0.000 0.251 309 G HA3 -0.283 3.671 3.960 -0.009 0.000 0.251 309 G C 0.282 175.193 174.900 0.018 0.000 1.008 309 G CA 0.267 45.379 45.100 0.020 0.000 0.724 309 G HN 0.399 nan 8.290 nan 0.000 0.514 310 R N 0.000 120.513 120.500 0.022 0.000 2.786 310 R HA 0.000 4.335 4.340 -0.009 0.000 0.208 310 R CA 0.000 56.113 56.100 0.021 0.000 0.921 310 R CB 0.000 30.321 30.300 0.036 0.000 0.687 310 R HN 0.000 nan 8.270 nan 0.000 0.535