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 1qse_1_E DATA FIRST_RESID 3 DATA SEQUENCE GVTQTPKFQV LKTGQSMTLQ cAQDMNHEYM SWYRQDPGMG LRLIHYSVGA DATA SEQUENCE GITDQGEVPN GXYNVSRSTT EDFPLRLLSA APSQTSVYFc ASRPGLAGGR DATA SEQUENCE PXEQYFGPGT RLTTEDLKNV FPPEVAVFEP SEAEISHTQK ATLVcLATGF DATA SEQUENCE YPDHVELSWW VNGKEVHSGV STDPQPLKEQ PALNDSRYAL SSRLRVSATF DATA SEQUENCE WQNPRNHFRc QVQFYGLSEN DEWTQDRAKP VTQIVSAEAW GRAD 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.849 174.900 -0.085 0.000 0.946 3 G CA 0.000 45.026 45.100 -0.123 0.000 0.502 4 V N 1.987 121.871 119.914 -0.050 0.000 2.370 4 V HA 0.630 4.750 4.120 -0.000 0.000 0.279 4 V C 0.360 176.450 176.094 -0.007 0.000 1.029 4 V CA 0.127 62.412 62.300 -0.026 0.000 0.870 4 V CB 0.705 32.528 31.823 -0.001 0.000 0.984 4 V HN 1.078 nan 8.190 nan 0.000 0.451 5 T N 2.661 117.210 114.554 -0.008 0.000 2.885 5 T HA 0.842 5.191 4.350 -0.000 0.000 0.285 5 T C -0.814 173.896 174.700 0.016 0.000 1.019 5 T CA -0.811 61.292 62.100 0.005 0.000 1.010 5 T CB 1.990 70.859 68.868 0.003 0.000 1.022 5 T HN 0.801 nan 8.240 nan 0.000 0.466 6 Q N 0.090 119.906 119.800 0.026 0.000 2.352 6 Q HA 0.630 4.970 4.340 -0.000 0.000 0.270 6 Q C -1.433 174.586 176.000 0.032 0.000 1.006 6 Q CA -1.111 54.725 55.803 0.055 0.000 0.880 6 Q CB 1.835 30.628 28.738 0.092 0.000 1.392 6 Q HN 0.849 nan 8.270 nan 0.000 0.401 7 T N -0.835 113.743 114.554 0.040 0.000 2.906 7 T HA 0.769 5.119 4.350 -0.000 0.000 0.295 7 T C -2.689 172.006 174.700 -0.008 0.000 1.061 7 T CA -1.776 60.323 62.100 -0.002 0.000 1.000 7 T CB 1.952 70.824 68.868 0.006 0.000 1.103 7 T HN 0.533 nan 8.240 nan 0.000 0.486 8 P HA 0.409 nan 4.420 nan 0.000 0.293 8 P C 0.215 177.410 177.300 -0.176 0.000 1.304 8 P CA -0.607 62.444 63.100 -0.081 0.000 0.767 8 P CB 1.619 33.282 31.700 -0.061 0.000 1.247 9 K N -1.255 118.982 120.400 -0.271 0.000 2.128 9 K HA 0.147 4.467 4.320 -0.000 0.000 0.202 9 K C 0.230 176.294 176.600 -0.893 0.000 1.050 9 K CA 1.071 57.025 56.287 -0.556 0.000 0.966 9 K CB 0.038 32.180 32.500 -0.597 0.000 0.759 9 K HN 0.362 nan 8.250 nan 0.000 0.454 10 F N -0.409 119.243 119.950 -0.497 0.000 2.603 10 F HA 0.397 4.924 4.527 -0.000 0.000 0.317 10 F C -0.623 175.011 175.800 -0.276 0.000 1.066 10 F CA -0.982 56.672 58.000 -0.576 0.000 0.941 10 F CB 2.080 40.615 39.000 -0.774 0.000 1.291 10 F HN -0.269 nan 8.300 nan 0.000 0.472 11 Q N 1.084 120.926 119.800 0.070 0.000 2.403 11 Q HA 0.654 4.994 4.340 -0.000 0.000 0.267 11 Q C -2.214 173.917 176.000 0.218 0.000 0.991 11 Q CA -0.547 55.328 55.803 0.120 0.000 0.906 11 Q CB 2.261 31.006 28.738 0.011 0.000 1.422 11 Q HN 0.453 nan 8.270 nan 0.000 0.400 12 V N 3.875 123.871 119.914 0.138 0.000 2.604 12 V HA 0.790 4.910 4.120 -0.000 0.000 0.305 12 V C -0.391 175.748 176.094 0.076 0.000 1.043 12 V CA -0.647 61.711 62.300 0.098 0.000 0.888 12 V CB 1.581 33.437 31.823 0.055 0.000 0.995 12 V HN 0.779 nan 8.190 nan 0.000 0.429 13 L N 2.838 124.106 121.223 0.075 0.000 2.479 13 L HA 0.669 5.009 4.340 -0.000 0.000 0.255 13 L C -0.850 176.061 176.870 0.069 0.000 1.026 13 L CA -0.937 53.939 54.840 0.059 0.000 0.842 13 L CB 2.871 44.952 42.059 0.036 0.000 1.444 13 L HN 0.830 nan 8.230 nan 0.000 0.409 14 K N -0.564 119.870 120.400 0.056 0.000 2.259 14 K HA 0.557 4.877 4.320 -0.000 0.000 0.249 14 K C -0.796 175.825 176.600 0.035 0.000 0.942 14 K CA -0.537 55.782 56.287 0.055 0.000 0.816 14 K CB 1.811 34.344 32.500 0.054 0.000 1.155 14 K HN 0.454 nan 8.250 nan 0.000 0.428 15 T N 2.099 116.672 114.554 0.032 0.000 2.718 15 T HA 0.128 4.478 4.350 -0.000 0.000 0.265 15 T C 1.161 175.866 174.700 0.009 0.000 1.014 15 T CA 1.487 63.598 62.100 0.018 0.000 1.172 15 T CB -0.205 68.672 68.868 0.015 0.000 1.007 15 T HN 1.001 nan 8.240 nan 0.000 0.500 16 G N 2.914 111.713 108.800 -0.001 0.000 2.391 16 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.204 16 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.204 16 G C 0.046 174.942 174.900 -0.006 0.000 1.012 16 G CA -0.455 44.642 45.100 -0.005 0.000 0.651 16 G HN 0.691 nan 8.290 nan 0.000 0.494 17 Q N 1.590 121.390 119.800 -0.000 0.000 2.364 17 Q HA 0.494 4.834 4.340 -0.000 0.000 0.267 17 Q C 0.561 176.552 176.000 -0.016 0.000 0.999 17 Q CA 0.586 56.388 55.803 -0.002 0.000 0.886 17 Q CB 1.039 29.782 28.738 0.008 0.000 1.243 17 Q HN 0.642 nan 8.270 nan 0.000 0.415 18 S N 1.715 117.403 115.700 -0.020 0.000 2.617 18 S HA 0.775 5.244 4.470 -0.000 0.000 0.283 18 S C -0.523 174.053 174.600 -0.039 0.000 1.189 18 S CA -0.855 57.325 58.200 -0.033 0.000 1.036 18 S CB 1.600 64.782 63.200 -0.029 0.000 1.014 18 S HN 0.603 nan 8.310 nan 0.000 0.522 19 M N 1.544 121.107 119.600 -0.061 0.000 2.534 19 M HA 0.524 5.004 4.480 -0.000 0.000 0.280 19 M C -1.517 174.717 176.300 -0.109 0.000 1.217 19 M CA -0.112 55.142 55.300 -0.077 0.000 0.893 19 M CB 2.156 34.702 32.600 -0.090 0.000 1.730 19 M HN 1.011 nan 8.290 nan 0.000 0.483 20 T N 2.369 116.858 114.554 -0.108 0.000 2.841 20 T HA 0.690 5.040 4.350 -0.000 0.000 0.285 20 T C -1.024 173.589 174.700 -0.145 0.000 0.991 20 T CA -0.718 61.302 62.100 -0.133 0.000 0.966 20 T CB 0.650 69.470 68.868 -0.079 0.000 0.962 20 T HN 0.756 nan 8.240 nan 0.000 0.438 21 L N 4.071 125.148 121.223 -0.244 0.000 2.278 21 L HA 0.376 4.716 4.340 -0.000 0.000 0.287 21 L C 0.580 177.475 176.870 0.042 0.000 1.072 21 L CA -0.872 53.851 54.840 -0.195 0.000 0.819 21 L CB 0.944 42.691 42.059 -0.519 0.000 1.176 21 L HN 0.562 nan 8.230 nan 0.000 0.435 22 Q N 2.402 122.267 119.800 0.108 0.000 2.259 22 Q HA 0.382 4.722 4.340 -0.000 0.000 0.246 22 Q C -0.553 175.598 176.000 0.252 0.000 0.920 22 Q CA -0.189 55.711 55.803 0.163 0.000 0.895 22 Q CB 2.564 31.353 28.738 0.084 0.000 1.220 22 Q HN 0.697 nan 8.270 nan 0.000 0.439 23 c N 0.814 119.549 118.600 0.226 0.000 2.891 23 c HA 0.878 5.448 4.570 -0.000 0.000 0.342 23 c C -1.386 172.756 174.090 0.086 0.000 1.126 23 c CA -0.114 56.286 56.329 0.118 0.000 1.322 23 c CB 0.981 43.472 42.510 -0.032 0.000 1.763 23 c HN 0.919 nan 8.230 nan 0.000 0.491 24 A N 4.674 127.516 122.820 0.037 0.000 2.556 24 A HA 0.934 5.254 4.320 -0.000 0.000 0.294 24 A C -1.574 176.008 177.584 -0.004 0.000 1.091 24 A CA -0.273 51.783 52.037 0.032 0.000 0.704 24 A CB 1.964 20.984 19.000 0.033 0.000 1.300 24 A HN 1.103 nan 8.150 nan 0.000 0.406 25 Q N 0.943 120.735 119.800 -0.014 0.000 2.284 25 Q HA 0.322 4.662 4.340 -0.000 0.000 0.269 25 Q C -1.889 174.072 176.000 -0.065 0.000 1.026 25 Q CA -0.235 55.533 55.803 -0.058 0.000 0.831 25 Q CB 2.115 30.808 28.738 -0.074 0.000 1.322 25 Q HN 0.724 nan 8.270 nan 0.000 0.419 26 D N 3.580 123.928 120.400 -0.086 0.000 2.463 26 D HA 0.269 4.909 4.640 -0.000 0.000 0.224 26 D C 0.431 176.675 176.300 -0.093 0.000 1.174 26 D CA 0.182 54.141 54.000 -0.068 0.000 0.829 26 D CB 0.185 40.956 40.800 -0.049 0.000 0.993 26 D HN 0.605 nan 8.370 nan 0.000 0.497 27 M N -0.511 118.983 119.600 -0.176 0.000 2.383 27 M HA 0.202 4.682 4.480 -0.000 0.000 0.247 27 M C 0.076 176.362 176.300 -0.023 0.000 1.117 27 M CA -0.183 54.995 55.300 -0.203 0.000 0.995 27 M CB 0.217 32.466 32.600 -0.586 0.000 1.480 27 M HN -0.123 nan 8.290 nan 0.000 0.485 28 N N 1.819 120.526 118.700 0.013 0.000 2.738 28 N HA -0.176 4.564 4.740 -0.000 0.000 0.249 28 N C -0.916 174.720 175.510 0.210 0.000 1.047 28 N CA 0.773 53.876 53.050 0.088 0.000 0.707 28 N CB -1.622 36.909 38.487 0.072 0.000 0.937 28 N HN 0.644 nan 8.380 nan 0.000 0.545 29 H N 0.048 119.123 119.070 0.008 0.000 2.472 29 H HA 0.173 4.728 4.556 -0.000 0.000 0.335 29 H C 0.976 176.302 175.328 -0.003 0.000 1.136 29 H CA -0.496 55.555 56.048 0.005 0.000 1.264 29 H CB 1.405 31.168 29.762 0.002 0.000 1.486 29 H HN 0.180 nan 8.280 nan 0.000 0.517 30 E N 1.364 121.610 120.200 0.077 0.000 2.364 30 E HA -0.068 4.282 4.350 -0.000 0.000 0.196 30 E C -0.520 176.106 176.600 0.044 0.000 0.990 30 E CA 0.262 56.681 56.400 0.033 0.000 0.886 30 E CB 0.654 30.360 29.700 0.010 0.000 0.866 30 E HN 0.338 nan 8.360 nan 0.000 0.493 31 Y N 1.670 121.914 120.300 -0.095 0.000 2.402 31 Y HA 0.417 4.967 4.550 -0.000 0.000 0.332 31 Y C -0.875 174.947 175.900 -0.129 0.000 0.960 31 Y CA -1.143 56.890 58.100 -0.112 0.000 1.228 31 Y CB 0.121 38.530 38.460 -0.085 0.000 1.120 31 Y HN -0.188 nan 8.280 nan 0.000 0.491 32 M N 4.311 123.970 119.600 0.099 0.000 2.456 32 M HA 0.607 5.087 4.480 -0.000 0.000 0.324 32 M C -0.487 175.836 176.300 0.038 0.000 1.124 32 M CA -0.499 54.768 55.300 -0.055 0.000 0.959 32 M CB 2.183 34.635 32.600 -0.247 0.000 1.692 32 M HN 0.520 nan 8.290 nan 0.000 0.444 33 S N 0.366 116.138 115.700 0.121 0.000 2.632 33 S HA 0.657 5.126 4.470 -0.000 0.000 0.289 33 S C -1.888 172.758 174.600 0.077 0.000 1.115 33 S CA -0.936 57.394 58.200 0.217 0.000 0.889 33 S CB 1.402 64.603 63.200 0.000 0.000 1.116 33 S HN 0.708 nan 8.310 nan 0.000 0.486 34 W N 0.896 122.258 121.300 0.104 0.000 2.600 34 W HA 0.669 5.329 4.660 -0.000 0.000 0.325 34 W C -1.326 175.129 176.519 -0.107 0.000 1.034 34 W CA -0.403 56.979 57.345 0.061 0.000 1.226 34 W CB 1.199 30.656 29.460 -0.006 0.000 1.379 34 W HN 0.627 nan 8.180 nan 0.000 0.466 35 Y N 1.615 122.181 120.300 0.444 0.000 2.602 35 Y HA 0.632 5.182 4.550 -0.000 0.000 0.342 35 Y C -0.015 175.987 175.900 0.170 0.000 1.029 35 Y CA -1.592 56.673 58.100 0.275 0.000 1.080 35 Y CB 2.003 40.649 38.460 0.310 0.000 1.284 35 Y HN 0.321 nan 8.280 nan 0.000 0.485 36 R N 0.913 121.520 120.500 0.177 0.000 2.575 36 R HA 0.557 4.897 4.340 -0.000 0.000 0.293 36 R C -1.628 174.679 176.300 0.010 0.000 0.983 36 R CA -1.029 54.966 56.100 -0.175 0.000 0.887 36 R CB 2.032 32.068 30.300 -0.440 0.000 1.184 36 R HN 0.698 nan 8.270 nan 0.000 0.445 37 Q N 2.423 122.227 119.800 0.007 0.000 2.333 37 Q HA 0.257 4.597 4.340 -0.000 0.000 0.265 37 Q C -1.447 174.567 176.000 0.023 0.000 0.989 37 Q CA -0.632 55.224 55.803 0.089 0.000 0.842 37 Q CB 1.733 30.623 28.738 0.254 0.000 1.262 37 Q HN 0.689 nan 8.270 nan 0.000 0.451 38 D N 4.644 125.060 120.400 0.026 0.000 2.342 38 D HA 0.258 4.898 4.640 -0.000 0.000 0.243 38 D C -1.787 174.531 176.300 0.030 0.000 1.019 38 D CA -1.492 52.523 54.000 0.024 0.000 0.864 38 D CB 1.716 42.530 40.800 0.023 0.000 1.315 38 D HN 0.267 nan 8.370 nan 0.000 0.468 39 P HA -0.100 nan 4.420 nan 0.000 0.216 39 P C 1.122 178.435 177.300 0.022 0.000 1.157 39 P CA 1.124 64.241 63.100 0.028 0.000 0.880 39 P CB 0.145 31.866 31.700 0.035 0.000 0.791 40 G N -1.965 106.849 108.800 0.024 0.000 3.448 40 G HA2 0.210 4.170 3.960 -0.000 0.000 0.261 40 G HA3 0.210 4.170 3.960 -0.000 0.000 0.261 40 G C 0.889 175.801 174.900 0.021 0.000 1.173 40 G CA -0.018 45.095 45.100 0.021 0.000 0.835 40 G HN 0.210 nan 8.290 nan 0.000 0.534 41 M N -0.581 119.032 119.600 0.022 0.000 2.193 41 M HA 0.261 4.741 4.480 -0.000 0.000 0.365 41 M C 1.359 177.673 176.300 0.024 0.000 0.877 41 M CA 0.257 55.572 55.300 0.026 0.000 1.077 41 M CB 0.938 33.559 32.600 0.035 0.000 1.967 41 M HN 0.247 nan 8.290 nan 0.000 0.668 42 G N 2.990 111.797 108.800 0.013 0.000 2.582 42 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.288 42 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.288 42 G C -0.366 174.547 174.900 0.021 0.000 1.247 42 G CA -0.262 44.836 45.100 -0.004 0.000 0.972 42 G HN 0.332 nan 8.290 nan 0.000 0.557 43 L N 0.598 121.828 121.223 0.011 0.000 2.334 43 L HA 0.696 5.036 4.340 -0.000 0.000 0.277 43 L C 0.928 177.900 176.870 0.169 0.000 1.075 43 L CA -0.396 54.489 54.840 0.075 0.000 0.804 43 L CB 1.360 43.385 42.059 -0.057 0.000 1.174 43 L HN 0.552 nan 8.230 nan 0.000 0.438 44 R N 2.330 122.991 120.500 0.269 0.000 2.538 44 R HA 0.430 4.770 4.340 -0.000 0.000 0.292 44 R C -1.339 175.124 176.300 0.273 0.000 1.008 44 R CA -1.045 55.198 56.100 0.237 0.000 0.896 44 R CB 2.277 32.652 30.300 0.126 0.000 1.187 44 R HN 0.320 nan 8.270 nan 0.000 0.440 45 L N 3.829 125.154 121.223 0.170 0.000 2.426 45 L HA 0.222 4.562 4.340 -0.000 0.000 0.271 45 L C 0.436 177.287 176.870 -0.031 0.000 1.169 45 L CA 0.723 55.508 54.840 -0.091 0.000 0.836 45 L CB 0.585 42.553 42.059 -0.151 0.000 1.112 45 L HN 0.725 nan 8.230 nan 0.000 0.465 46 I N 2.366 122.896 120.570 -0.066 0.000 3.196 46 I HA 0.162 4.332 4.170 -0.000 0.000 0.248 46 I C 0.064 176.084 176.117 -0.162 0.000 1.105 46 I CA -0.186 61.027 61.300 -0.146 0.000 1.482 46 I CB 0.034 37.860 38.000 -0.290 0.000 1.400 46 I HN 0.493 nan 8.210 nan 0.000 0.464 47 H N -0.683 118.508 119.070 0.202 0.000 2.985 47 H HA 0.545 5.101 4.556 -0.000 0.000 0.360 47 H C -1.616 174.013 175.328 0.502 0.000 1.221 47 H CA -0.715 55.516 56.048 0.305 0.000 1.121 47 H CB 2.189 32.092 29.762 0.234 0.000 1.854 47 H HN 0.078 nan 8.280 nan 0.000 0.551 48 Y N -1.710 118.843 120.300 0.422 0.000 2.656 48 Y HA 0.583 5.133 4.550 -0.000 0.000 0.334 48 Y C -1.306 174.602 175.900 0.014 0.000 1.179 48 Y CA -0.932 57.325 58.100 0.261 0.000 1.050 48 Y CB 1.374 39.915 38.460 0.134 0.000 1.308 48 Y HN 0.505 nan 8.280 nan 0.000 0.456 49 S N 0.864 116.370 115.700 -0.324 0.000 2.614 49 S HA 0.492 4.962 4.470 -0.000 0.000 0.275 49 S C -0.222 174.117 174.600 -0.434 0.000 1.161 49 S CA -0.129 57.769 58.200 -0.504 0.000 0.969 49 S CB 1.263 64.073 63.200 -0.650 0.000 1.059 49 S HN 1.607 nan 8.310 nan 0.000 0.482 50 V N 2.207 121.866 119.914 -0.425 0.000 3.608 50 V HA 0.701 4.821 4.120 -0.000 0.000 0.269 50 V C 0.835 176.822 176.094 -0.179 0.000 1.245 50 V CA 0.883 62.976 62.300 -0.345 0.000 1.138 50 V CB -0.475 31.156 31.823 -0.321 0.000 0.841 50 V HN 0.990 nan 8.190 nan 0.000 0.451 51 G N -0.966 107.725 108.800 -0.182 0.000 2.506 51 G HA2 0.618 4.578 3.960 -0.000 0.000 0.292 51 G HA3 0.618 4.578 3.960 -0.000 0.000 0.292 51 G C -0.766 174.068 174.900 -0.111 0.000 1.425 51 G CA -0.396 44.635 45.100 -0.116 0.000 0.788 51 G HN 0.709 nan 8.290 nan 0.000 0.490 52 A N -0.840 121.940 122.820 -0.067 0.000 2.498 52 A HA 0.581 4.901 4.320 -0.000 0.000 0.239 52 A C 1.602 179.162 177.584 -0.041 0.000 1.068 52 A CA 1.440 53.450 52.037 -0.044 0.000 0.766 52 A CB -0.174 18.814 19.000 -0.021 0.000 1.003 52 A HN 2.798 nan 8.150 nan 0.000 0.497 53 G N 0.481 109.266 108.800 -0.024 0.000 2.221 53 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.265 53 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.265 53 G C -0.155 174.720 174.900 -0.043 0.000 1.041 53 G CA 0.699 45.786 45.100 -0.022 0.000 0.807 53 G HN 1.053 nan 8.290 nan 0.000 0.502 54 I N 0.043 120.575 120.570 -0.063 0.000 2.644 54 I HA 0.578 4.748 4.170 -0.000 0.000 0.291 54 I C -0.444 175.598 176.117 -0.125 0.000 1.180 54 I CA -0.703 60.534 61.300 -0.105 0.000 1.040 54 I CB 2.701 40.615 38.000 -0.144 0.000 1.255 54 I HN 0.143 nan 8.210 nan 0.000 0.422 55 T N 0.753 115.227 114.554 -0.133 0.000 3.395 55 T HA 0.394 4.744 4.350 -0.000 0.000 0.330 55 T C -1.316 173.263 174.700 -0.202 0.000 1.076 55 T CA -0.710 61.310 62.100 -0.133 0.000 1.070 55 T CB 2.168 71.040 68.868 0.006 0.000 1.119 55 T HN 0.427 nan 8.240 nan 0.000 0.462 56 D N 1.856 122.055 120.400 -0.336 0.000 2.575 56 D HA 0.333 4.973 4.640 -0.000 0.000 0.236 56 D C -0.175 176.070 176.300 -0.091 0.000 1.075 56 D CA -0.558 53.280 54.000 -0.269 0.000 0.860 56 D CB 1.983 42.567 40.800 -0.360 0.000 1.475 56 D HN 0.683 nan 8.370 nan 0.000 0.474 57 Q N 0.761 120.655 119.800 0.157 0.000 2.492 57 Q HA 0.534 4.874 4.340 -0.000 0.000 0.238 57 Q C 0.192 176.439 176.000 0.411 0.000 1.045 57 Q CA -0.620 55.443 55.803 0.432 0.000 0.934 57 Q CB 0.889 29.822 28.738 0.326 0.000 1.276 57 Q HN 0.380 nan 8.270 nan 0.000 0.521 58 G N -0.213 108.780 108.800 0.321 0.000 3.247 58 G HA2 0.052 4.012 3.960 -0.000 0.000 0.163 58 G HA3 0.052 4.012 3.960 -0.000 0.000 0.163 58 G C 0.100 175.073 174.900 0.121 0.000 1.206 58 G CA -0.086 45.146 45.100 0.220 0.000 0.918 58 G HN 0.822 nan 8.290 nan 0.000 0.625 59 E N -1.252 118.993 120.200 0.075 0.000 2.112 59 E HA -0.018 4.332 4.350 -0.000 0.000 0.190 59 E C 0.955 177.594 176.600 0.066 0.000 0.979 59 E CA 1.148 57.588 56.400 0.067 0.000 0.814 59 E CB 0.152 29.891 29.700 0.065 0.000 0.762 59 E HN 0.303 nan 8.360 nan 0.000 0.460 60 V N -1.481 118.468 119.914 0.060 0.000 2.575 60 V HA 0.330 4.450 4.120 -0.000 0.000 0.281 60 V C -2.103 174.044 176.094 0.089 0.000 1.087 60 V CA -1.048 61.299 62.300 0.079 0.000 1.193 60 V CB 0.829 32.712 31.823 0.100 0.000 1.426 60 V HN 0.010 nan 8.190 nan 0.000 0.623 61 P HA -0.082 nan 4.420 nan 0.000 0.226 61 P C 0.447 177.800 177.300 0.088 0.000 1.153 61 P CA 0.509 63.571 63.100 -0.064 0.000 0.777 61 P CB 0.151 31.894 31.700 0.073 0.000 0.794 62 N N 1.353 120.093 118.700 0.066 0.000 2.414 62 N HA 0.171 4.911 4.740 -0.000 0.000 0.268 62 N C 1.132 176.513 175.510 -0.215 0.000 1.286 62 N CA 1.891 54.931 53.050 -0.018 0.000 0.896 62 N CB -0.235 38.243 38.487 -0.015 0.000 1.093 62 N HN 0.253 nan 8.380 nan 0.000 0.480 66 N N 0.393 119.226 118.700 0.222 0.000 2.457 66 N HA 0.870 5.610 4.740 -0.000 0.000 0.290 66 N C -1.960 173.548 175.510 -0.004 0.000 1.232 66 N CA -0.693 52.404 53.050 0.077 0.000 0.852 66 N CB 2.348 40.839 38.487 0.008 0.000 1.313 66 N HN 0.578 nan 8.380 nan 0.000 0.522 67 V N 0.164 120.005 119.914 -0.121 0.000 3.036 67 V HA 0.544 4.664 4.120 -0.000 0.000 0.288 67 V C -1.209 174.845 176.094 -0.068 0.000 1.407 67 V CA -0.433 61.774 62.300 -0.155 0.000 0.983 67 V CB 1.886 33.583 31.823 -0.209 0.000 1.128 67 V HN 0.853 nan 8.190 nan 0.000 0.439 68 S N 3.323 119.023 115.700 0.000 0.000 2.709 68 S HA 0.879 5.349 4.470 -0.000 0.000 0.302 68 S C -0.765 174.003 174.600 0.281 0.000 1.127 68 S CA -0.819 57.442 58.200 0.101 0.000 0.905 68 S CB 2.123 65.356 63.200 0.055 0.000 1.151 68 S HN 0.755 nan 8.310 nan 0.000 0.510 69 R N 0.824 121.445 120.500 0.201 0.000 2.714 69 R HA 0.234 4.574 4.340 -0.000 0.000 0.214 69 R C 0.481 176.833 176.300 0.085 0.000 1.474 69 R CA 0.234 56.451 56.100 0.196 0.000 1.435 69 R CB -0.735 29.649 30.300 0.141 0.000 1.517 69 R HN 0.646 nan 8.270 nan 0.000 0.748 70 S N -1.966 113.779 115.700 0.075 0.000 2.406 70 S HA 0.023 4.493 4.470 -0.000 0.000 0.228 70 S C 0.739 175.360 174.600 0.035 0.000 1.020 70 S CA 0.844 59.070 58.200 0.042 0.000 0.965 70 S CB 0.115 63.337 63.200 0.038 0.000 0.798 70 S HN 0.365 nan 8.310 nan 0.000 0.488 71 T N 0.831 115.413 114.554 0.048 0.000 2.912 71 T HA 0.450 4.800 4.350 -0.000 0.000 0.288 71 T C 0.707 175.428 174.700 0.036 0.000 1.030 71 T CA -0.452 61.670 62.100 0.037 0.000 1.020 71 T CB 1.676 70.568 68.868 0.040 0.000 1.056 71 T HN 0.101 nan 8.240 nan 0.000 0.480 72 T N 0.180 114.746 114.554 0.020 0.000 3.085 72 T HA 0.008 4.358 4.350 -0.000 0.000 0.263 72 T C 1.264 175.977 174.700 0.021 0.000 1.127 72 T CA 1.103 63.209 62.100 0.010 0.000 1.103 72 T CB -0.154 68.719 68.868 0.008 0.000 0.921 72 T HN 0.569 nan 8.240 nan 0.000 0.510 73 E N 0.820 121.040 120.200 0.032 0.000 2.216 73 E HA 0.108 4.458 4.350 -0.000 0.000 0.192 73 E C 0.223 176.858 176.600 0.058 0.000 0.973 73 E CA 0.494 56.914 56.400 0.033 0.000 0.851 73 E CB 0.340 30.055 29.700 0.026 0.000 0.804 73 E HN 0.571 nan 8.360 nan 0.000 0.477 74 D N -0.446 120.008 120.400 0.089 0.000 2.228 74 D HA 0.253 4.893 4.640 -0.000 0.000 0.247 74 D C -0.931 175.531 176.300 0.270 0.000 0.995 74 D CA -0.508 53.578 54.000 0.144 0.000 0.903 74 D CB 1.925 42.797 40.800 0.119 0.000 1.205 74 D HN -0.104 nan 8.370 nan 0.000 0.459 75 F N 2.304 122.307 119.950 0.088 0.000 3.065 75 F HA 0.211 4.738 4.527 -0.000 0.000 0.383 75 F C -2.700 173.312 175.800 0.354 0.000 1.259 75 F CA -2.314 55.778 58.000 0.152 0.000 1.217 75 F CB 1.344 40.387 39.000 0.072 0.000 2.042 75 F HN -0.038 nan 8.300 nan 0.000 0.641 76 P HA 0.185 nan 4.420 nan 0.000 0.276 76 P C -0.756 176.475 177.300 -0.115 0.000 1.235 76 P CA -0.256 62.905 63.100 0.101 0.000 0.772 76 P CB 2.155 33.889 31.700 0.056 0.000 0.871 77 L N 4.543 125.582 121.223 -0.308 0.000 2.264 77 L HA 0.427 4.767 4.340 -0.000 0.000 0.289 77 L C 0.217 176.832 176.870 -0.425 0.000 1.044 77 L CA -0.270 54.139 54.840 -0.719 0.000 0.807 77 L CB 0.428 41.406 42.059 -1.802 0.000 1.192 77 L HN 0.347 nan 8.230 nan 0.000 0.425 78 R N 4.834 125.194 120.500 -0.232 0.000 2.494 78 R HA 0.602 4.942 4.340 -0.000 0.000 0.305 78 R C -1.798 174.472 176.300 -0.051 0.000 0.959 78 R CA -0.813 55.207 56.100 -0.133 0.000 0.864 78 R CB 1.189 31.439 30.300 -0.082 0.000 1.159 78 R HN 0.560 nan 8.270 nan 0.000 0.446 79 L N 5.356 126.540 121.223 -0.065 0.000 2.307 79 L HA 0.344 4.684 4.340 -0.000 0.000 0.284 79 L C 0.884 177.718 176.870 -0.059 0.000 1.023 79 L CA -0.035 54.776 54.840 -0.047 0.000 0.810 79 L CB 1.749 43.772 42.059 -0.060 0.000 1.231 79 L HN 0.701 nan 8.230 nan 0.000 0.423 80 L N 1.109 122.297 121.223 -0.058 0.000 2.298 80 L HA 0.163 4.503 4.340 -0.000 0.000 0.209 80 L C 0.272 177.116 176.870 -0.043 0.000 1.084 80 L CA 0.480 55.293 54.840 -0.045 0.000 0.816 80 L CB 0.268 42.305 42.059 -0.037 0.000 0.967 80 L HN 0.780 nan 8.230 nan 0.000 0.460 81 S N -0.398 115.270 115.700 -0.055 0.000 2.571 81 S HA 0.653 5.123 4.470 -0.000 0.000 0.238 81 S C -0.119 174.449 174.600 -0.053 0.000 1.153 81 S CA -0.742 57.432 58.200 -0.044 0.000 1.141 81 S CB 1.028 64.206 63.200 -0.037 0.000 1.133 81 S HN 0.129 nan 8.310 nan 0.000 0.464 82 A N 2.440 125.236 122.820 -0.040 0.000 2.599 82 A HA 0.595 4.915 4.320 -0.000 0.000 0.240 82 A C 0.734 178.304 177.584 -0.023 0.000 1.109 82 A CA 0.317 52.336 52.037 -0.031 0.000 0.798 82 A CB -0.417 18.580 19.000 -0.005 0.000 1.050 82 A HN 2.386 nan 8.150 nan 0.000 0.518 83 A N 0.336 123.152 122.820 -0.007 0.000 2.565 83 A HA 0.631 4.951 4.320 -0.000 0.000 0.298 83 A C -2.391 175.214 177.584 0.035 0.000 1.062 83 A CA -0.714 51.325 52.037 0.004 0.000 0.723 83 A CB 0.551 19.537 19.000 -0.023 0.000 1.282 83 A HN 0.396 nan 8.150 nan 0.000 0.400 84 P HA -0.167 nan 4.420 nan 0.000 0.222 84 P C 1.431 178.775 177.300 0.074 0.000 1.142 84 P CA 2.137 65.278 63.100 0.069 0.000 0.788 84 P CB 0.222 31.959 31.700 0.062 0.000 0.767 85 S N -1.848 113.886 115.700 0.057 0.000 2.528 85 S HA -0.034 4.436 4.470 -0.000 0.000 0.219 85 S C 1.645 176.304 174.600 0.097 0.000 0.985 85 S CA 0.264 58.502 58.200 0.063 0.000 0.914 85 S CB -0.715 62.507 63.200 0.037 0.000 0.776 85 S HN 0.226 nan 8.310 nan 0.000 0.526 86 Q N 1.108 120.977 119.800 0.116 0.000 2.403 86 Q HA 0.138 4.478 4.340 -0.000 0.000 0.203 86 Q C -0.251 175.921 176.000 0.286 0.000 0.932 86 Q CA 0.240 56.180 55.803 0.228 0.000 0.945 86 Q CB 0.009 28.847 28.738 0.166 0.000 1.045 86 Q HN 0.391 nan 8.270 nan 0.000 0.511 87 T N 1.076 115.743 114.554 0.189 0.000 2.751 87 T HA 0.239 4.588 4.350 -0.000 0.000 0.290 87 T C -0.210 174.579 174.700 0.148 0.000 0.919 87 T CA 0.186 62.397 62.100 0.185 0.000 1.136 87 T CB 0.529 69.485 68.868 0.146 0.000 0.875 87 T HN 0.069 nan 8.240 nan 0.000 0.532 88 S N 2.503 118.296 115.700 0.156 0.000 2.671 88 S HA 0.505 4.975 4.470 -0.000 0.000 0.270 88 S C -1.516 173.044 174.600 -0.067 0.000 1.166 88 S CA -0.714 57.473 58.200 -0.022 0.000 0.868 88 S CB 0.723 63.800 63.200 -0.205 0.000 1.190 88 S HN 0.348 nan 8.310 nan 0.000 0.494 89 V N 2.475 122.258 119.914 -0.219 0.000 2.427 89 V HA 0.542 4.662 4.120 -0.000 0.000 0.286 89 V C -1.439 174.367 176.094 -0.479 0.000 1.034 89 V CA -0.299 61.838 62.300 -0.272 0.000 0.893 89 V CB 1.009 32.649 31.823 -0.306 0.000 0.982 89 V HN 0.742 nan 8.190 nan 0.000 0.452 90 Y N 4.485 124.575 120.300 -0.351 0.000 2.331 90 Y HA 0.635 5.185 4.550 -0.000 0.000 0.338 90 Y C -0.331 175.466 175.900 -0.172 0.000 0.976 90 Y CA -0.773 57.241 58.100 -0.144 0.000 1.137 90 Y CB 1.232 39.656 38.460 -0.059 0.000 1.172 90 Y HN 0.471 nan 8.280 nan 0.000 0.478 91 F N 1.955 122.180 119.950 0.459 0.000 2.469 91 F HA 0.538 5.065 4.527 -0.000 0.000 0.332 91 F C 0.024 176.000 175.800 0.293 0.000 1.103 91 F CA -1.068 57.157 58.000 0.375 0.000 0.979 91 F CB 1.241 40.475 39.000 0.390 0.000 1.137 91 F HN 0.423 nan 8.300 nan 0.000 0.463 92 c N 2.857 121.533 118.600 0.127 0.000 2.391 92 c HA 0.952 5.522 4.570 -0.000 0.000 0.339 92 c C -0.492 173.514 174.090 -0.141 0.000 1.205 92 c CA -0.229 55.850 56.329 -0.417 0.000 1.937 92 c CB -0.085 41.934 42.510 -0.819 0.000 2.341 92 c HN 0.950 nan 8.230 nan 0.000 0.516 93 A N 3.682 126.385 122.820 -0.195 0.000 2.459 93 A HA 0.746 5.065 4.320 -0.000 0.000 0.296 93 A C -0.424 177.066 177.584 -0.157 0.000 1.039 93 A CA -0.119 51.772 52.037 -0.244 0.000 0.698 93 A CB 1.371 20.067 19.000 -0.507 0.000 1.261 93 A HN 1.485 nan 8.150 nan 0.000 0.405 94 S N 2.022 117.671 115.700 -0.085 0.000 2.638 94 S HA 0.911 5.381 4.470 -0.000 0.000 0.298 94 S C -0.253 174.367 174.600 0.034 0.000 1.111 94 S CA -0.643 57.580 58.200 0.038 0.000 1.027 94 S CB 1.714 64.991 63.200 0.128 0.000 1.064 94 S HN 0.886 nan 8.310 nan 0.000 0.525 95 R N 0.775 121.268 120.500 -0.010 0.000 2.668 95 R HA 0.468 4.808 4.340 -0.000 0.000 0.272 95 R C -2.296 173.651 176.300 -0.589 0.000 1.019 95 R CA -2.037 53.846 56.100 -0.362 0.000 0.894 95 R CB 1.947 31.905 30.300 -0.570 0.000 1.228 95 R HN 0.430 nan 8.270 nan 0.000 0.460 96 P HA -0.072 nan 4.420 nan 0.000 0.215 96 P C 0.661 177.817 177.300 -0.241 0.000 1.157 96 P CA 1.866 64.572 63.100 -0.656 0.000 0.863 96 P CB 0.281 31.721 31.700 -0.434 0.000 0.787 97 G N -0.415 108.301 108.800 -0.140 0.000 2.609 97 G HA2 -0.305 3.654 3.960 -0.000 0.000 0.288 97 G HA3 -0.305 3.654 3.960 -0.000 0.000 0.288 97 G C 0.362 175.250 174.900 -0.019 0.000 1.211 97 G CA 0.343 45.446 45.100 0.006 0.000 0.963 97 G HN 0.324 nan 8.290 nan 0.000 0.541 98 L N 2.652 123.867 121.223 -0.014 0.000 2.640 98 L HA 0.724 5.064 4.340 -0.000 0.000 0.230 98 L C 2.184 179.043 176.870 -0.020 0.000 1.123 98 L CA 1.260 56.091 54.840 -0.016 0.000 0.900 98 L CB -0.293 41.760 42.059 -0.010 0.000 1.146 98 L HN 0.967 nan 8.230 nan 0.000 0.484 99 A N -0.872 121.932 122.820 -0.027 0.000 2.445 99 A HA 0.670 4.990 4.320 -0.000 0.000 0.270 99 A C 0.701 178.273 177.584 -0.020 0.000 1.495 99 A CA 0.162 52.190 52.037 -0.015 0.000 0.840 99 A CB -0.600 18.401 19.000 -0.000 0.000 1.472 99 A HN 0.242 nan 8.150 nan 0.000 0.541 100 G N -2.549 106.251 108.800 -0.001 0.000 2.412 100 G HA2 0.644 4.603 3.960 -0.000 0.000 0.318 100 G HA3 0.644 4.603 3.960 -0.000 0.000 0.318 100 G C 0.085 174.990 174.900 0.009 0.000 1.146 100 G CA 0.101 45.203 45.100 0.003 0.000 0.882 100 G HN 2.061 nan 8.290 nan 0.000 0.501 101 G N 0.078 108.882 108.800 0.006 0.000 2.375 101 G HA2 0.077 4.037 3.960 -0.000 0.000 0.663 101 G HA3 0.077 4.037 3.960 -0.000 0.000 0.663 101 G C -0.505 174.392 174.900 -0.005 0.000 1.391 101 G CA -1.174 43.940 45.100 0.024 0.000 0.949 101 G HN 0.776 nan 8.290 nan 0.000 0.646 102 R N 1.545 122.056 120.500 0.017 0.000 2.489 102 R HA 0.300 4.640 4.340 -0.000 0.000 0.287 102 R C -1.874 174.393 176.300 -0.054 0.000 1.053 102 R CA -0.850 55.246 56.100 -0.005 0.000 1.036 102 R CB 0.371 30.686 30.300 0.024 0.000 0.966 102 R HN 0.379 nan 8.270 nan 0.000 0.432 106 Q N 3.016 122.445 119.800 -0.618 0.000 2.274 106 Q HA 0.342 4.681 4.340 -0.000 0.000 0.256 106 Q C -1.511 174.134 176.000 -0.592 0.000 0.927 106 Q CA -0.344 55.101 55.803 -0.595 0.000 0.939 106 Q CB 0.623 29.082 28.738 -0.464 0.000 1.201 106 Q HN 0.407 nan 8.270 nan 0.000 0.426 107 Y N 3.269 123.501 120.300 -0.112 0.000 2.352 107 Y HA 0.409 4.958 4.550 -0.000 0.000 0.339 107 Y C -0.745 175.092 175.900 -0.106 0.000 0.992 107 Y CA -1.017 57.066 58.100 -0.029 0.000 1.100 107 Y CB 0.937 39.401 38.460 0.006 0.000 1.192 107 Y HN 0.537 nan 8.280 nan 0.000 0.458 108 F N 1.179 121.181 119.950 0.087 0.000 2.385 108 F HA 0.577 5.104 4.527 -0.000 0.000 0.336 108 F C 1.141 176.977 175.800 0.061 0.000 1.100 108 F CA -0.493 57.522 58.000 0.024 0.000 1.116 108 F CB 0.860 39.793 39.000 -0.113 0.000 1.166 108 F HN 0.621 nan 8.300 nan 0.000 0.511 109 G N 2.087 111.045 108.800 0.263 0.000 2.588 109 G HA2 0.259 4.219 3.960 -0.000 0.000 0.278 109 G HA3 0.259 4.219 3.960 -0.000 0.000 0.278 109 G C -1.725 173.326 174.900 0.252 0.000 1.307 109 G CA -0.897 44.309 45.100 0.177 0.000 1.016 109 G HN 0.474 nan 8.290 nan 0.000 0.503 110 P HA 0.119 nan 4.420 nan 0.000 0.222 110 P C 0.907 178.304 177.300 0.161 0.000 1.153 110 P CA 1.454 64.634 63.100 0.133 0.000 0.798 110 P CB 0.170 31.891 31.700 0.035 0.000 0.796 111 G N -1.025 107.834 108.800 0.098 0.000 2.612 111 G HA2 0.088 4.048 3.960 -0.000 0.000 0.686 111 G HA3 0.088 4.048 3.960 -0.000 0.000 0.686 111 G C -1.057 173.699 174.900 -0.240 0.000 1.274 111 G CA -0.303 44.677 45.100 -0.198 0.000 0.849 111 G HN 0.415 nan 8.290 nan 0.000 0.595 112 T N -0.693 113.675 114.554 -0.310 0.000 3.293 112 T HA 0.614 4.964 4.350 -0.000 0.000 0.320 112 T C -0.247 174.289 174.700 -0.274 0.000 0.995 112 T CA -0.353 61.568 62.100 -0.298 0.000 1.041 112 T CB 1.087 69.863 68.868 -0.154 0.000 1.058 112 T HN 0.807 nan 8.240 nan 0.000 0.453 113 R N 3.298 123.535 120.500 -0.440 0.000 2.265 113 R HA 0.656 4.996 4.340 -0.000 0.000 0.314 113 R C -0.965 175.247 176.300 -0.147 0.000 1.053 113 R CA -0.652 55.284 56.100 -0.273 0.000 0.931 113 R CB 0.769 30.867 30.300 -0.337 0.000 1.024 113 R HN 0.578 nan 8.270 nan 0.000 0.457 114 L N 2.816 124.094 121.223 0.092 0.000 2.370 114 L HA 0.606 4.946 4.340 -0.000 0.000 0.266 114 L C -0.929 176.092 176.870 0.251 0.000 1.002 114 L CA 0.017 54.961 54.840 0.173 0.000 0.818 114 L CB 2.554 44.678 42.059 0.108 0.000 1.325 114 L HN 0.723 nan 8.230 nan 0.000 0.418 115 T N 0.241 114.931 114.554 0.226 0.000 2.778 115 T HA 0.936 5.286 4.350 -0.000 0.000 0.293 115 T C -0.860 173.908 174.700 0.113 0.000 1.144 115 T CA -0.259 61.923 62.100 0.136 0.000 1.010 115 T CB 1.798 70.656 68.868 -0.017 0.000 1.325 115 T HN 0.944 nan 8.240 nan 0.000 0.515 116 T N -1.944 112.696 114.554 0.143 0.000 2.983 116 T HA 0.276 4.626 4.350 -0.000 0.000 0.357 116 T C -0.016 174.732 174.700 0.080 0.000 1.830 116 T CA -0.804 61.380 62.100 0.139 0.000 1.080 116 T CB 1.117 70.097 68.868 0.186 0.000 1.675 116 T HN 0.492 nan 8.240 nan 0.000 0.497 117 E N 0.579 120.810 120.200 0.052 0.000 2.150 117 E HA -0.016 4.334 4.350 -0.000 0.000 0.193 117 E C 0.020 176.634 176.600 0.024 0.000 0.985 117 E CA 0.923 57.340 56.400 0.029 0.000 0.814 117 E CB 0.113 29.822 29.700 0.015 0.000 0.752 117 E HN 0.648 nan 8.360 nan 0.000 0.466 118 D N -0.343 120.070 120.400 0.021 0.000 2.788 118 D HA 0.192 4.832 4.640 -0.000 0.000 0.247 118 D C 0.828 177.148 176.300 0.034 0.000 1.236 118 D CA -0.312 53.697 54.000 0.015 0.000 0.898 118 D CB 1.754 42.547 40.800 -0.012 0.000 1.401 118 D HN -0.111 nan 8.370 nan 0.000 0.549 119 L N 2.689 123.950 121.223 0.064 0.000 2.353 119 L HA -0.084 4.256 4.340 -0.000 0.000 0.220 119 L C 2.041 178.980 176.870 0.116 0.000 1.133 119 L CA 0.776 55.681 54.840 0.108 0.000 0.798 119 L CB -0.083 42.059 42.059 0.138 0.000 0.922 119 L HN 0.235 nan 8.230 nan 0.000 0.445 120 K N -0.061 120.372 120.400 0.055 0.000 2.442 120 K HA -0.191 4.129 4.320 -0.000 0.000 0.200 120 K C 1.564 178.088 176.600 -0.127 0.000 1.045 120 K CA 0.747 57.037 56.287 0.005 0.000 0.937 120 K CB -0.174 32.281 32.500 -0.077 0.000 0.757 120 K HN 0.224 nan 8.250 nan 0.000 0.474 121 N N 0.649 119.251 118.700 -0.164 0.000 2.392 121 N HA -0.041 4.699 4.740 -0.000 0.000 0.177 121 N C -0.410 174.822 175.510 -0.463 0.000 1.066 121 N CA 0.092 52.920 53.050 -0.370 0.000 0.895 121 N CB 0.418 38.700 38.487 -0.341 0.000 0.988 121 N HN -0.189 nan 8.380 nan 0.000 0.457 122 V N 2.603 122.440 119.914 -0.128 0.000 2.458 122 V HA -0.009 4.111 4.120 -0.000 0.000 0.287 122 V C -0.519 175.463 176.094 -0.188 0.000 1.009 122 V CA 0.487 62.852 62.300 0.108 0.000 1.091 122 V CB -0.883 31.032 31.823 0.153 0.000 0.960 122 V HN -0.009 nan 8.190 nan 0.000 0.476 123 F N 7.123 127.243 119.950 0.283 0.000 2.507 123 F HA 0.506 5.033 4.527 -0.000 0.000 0.328 123 F C -2.042 173.520 175.800 -0.398 0.000 1.136 123 F CA -2.766 55.242 58.000 0.015 0.000 0.930 123 F CB 2.252 41.300 39.000 0.080 0.000 1.166 123 F HN 0.307 nan 8.300 nan 0.000 0.436 124 P HA 0.200 nan 4.420 nan 0.000 0.274 124 P C -2.694 174.362 177.300 -0.407 0.000 1.231 124 P CA -1.436 60.985 63.100 -1.131 0.000 0.790 124 P CB 0.781 32.042 31.700 -0.733 0.000 0.951 125 P HA 0.199 nan 4.420 nan 0.000 0.274 125 P C -0.613 176.607 177.300 -0.133 0.000 1.256 125 P CA -0.060 62.944 63.100 -0.159 0.000 0.795 125 P CB 0.962 32.404 31.700 -0.430 0.000 1.038 126 E N 0.038 120.194 120.200 -0.073 0.000 2.145 126 E HA 0.354 4.704 4.350 -0.000 0.000 0.262 126 E C -0.658 175.912 176.600 -0.050 0.000 0.883 126 E CA -0.875 55.494 56.400 -0.052 0.000 0.748 126 E CB 1.572 31.263 29.700 -0.014 0.000 1.140 126 E HN 0.141 nan 8.360 nan 0.000 0.417 127 V N 1.706 121.575 119.914 -0.074 0.000 2.743 127 V HA 0.732 4.852 4.120 -0.000 0.000 0.301 127 V C 0.043 176.117 176.094 -0.032 0.000 1.057 127 V CA -0.538 61.718 62.300 -0.072 0.000 1.006 127 V CB 1.472 33.219 31.823 -0.126 0.000 1.024 127 V HN 0.774 nan 8.190 nan 0.000 0.473 128 A N 3.293 126.121 122.820 0.013 0.000 2.500 128 A HA 0.656 4.976 4.320 -0.000 0.000 0.288 128 A C -1.138 176.501 177.584 0.092 0.000 1.045 128 A CA -0.403 51.636 52.037 0.003 0.000 0.830 128 A CB 1.201 20.213 19.000 0.021 0.000 1.337 128 A HN 0.565 nan 8.150 nan 0.000 0.400 129 V N 2.388 122.303 119.914 0.002 0.000 2.607 129 V HA 0.549 4.669 4.120 -0.000 0.000 0.289 129 V C -0.650 175.472 176.094 0.047 0.000 1.053 129 V CA -0.011 62.385 62.300 0.161 0.000 0.996 129 V CB 0.864 32.789 31.823 0.170 0.000 0.995 129 V HN 0.653 nan 8.190 nan 0.000 0.476 130 F N 1.747 121.754 119.950 0.095 0.000 2.444 130 F HA 0.460 4.987 4.527 -0.000 0.000 0.342 130 F C 0.439 176.236 175.800 -0.005 0.000 1.121 130 F CA -1.022 57.010 58.000 0.054 0.000 0.997 130 F CB 1.371 40.389 39.000 0.031 0.000 1.130 130 F HN 0.450 nan 8.300 nan 0.000 0.454 131 E N 4.857 125.146 120.200 0.148 0.000 2.414 131 E HA 0.127 4.477 4.350 -0.000 0.000 0.263 131 E C -2.001 174.550 176.600 -0.082 0.000 1.000 131 E CA -1.231 55.199 56.400 0.049 0.000 0.914 131 E CB 0.394 30.253 29.700 0.266 0.000 0.948 131 E HN 0.197 nan 8.360 nan 0.000 0.444 132 P HA -0.097 nan 4.420 nan 0.000 0.272 132 P C -0.740 176.500 177.300 -0.101 0.000 1.239 132 P CA -0.046 62.852 63.100 -0.336 0.000 0.807 132 P CB 0.487 31.807 31.700 -0.635 0.000 0.951 133 S N -0.482 115.177 115.700 -0.069 0.000 2.452 133 S HA 0.085 4.555 4.470 -0.000 0.000 0.284 133 S C 1.171 175.790 174.600 0.032 0.000 1.171 133 S CA -0.493 57.708 58.200 0.001 0.000 1.064 133 S CB -0.169 63.027 63.200 -0.007 0.000 0.967 133 S HN 0.291 nan 8.310 nan 0.000 0.484 134 E N 3.857 124.098 120.200 0.069 0.000 2.114 134 E HA -0.255 4.095 4.350 -0.000 0.000 0.199 134 E C 2.138 178.783 176.600 0.075 0.000 1.008 134 E CA 1.573 58.028 56.400 0.091 0.000 0.810 134 E CB -0.305 29.449 29.700 0.089 0.000 0.739 134 E HN 0.740 nan 8.360 nan 0.000 0.456 135 A N 1.671 124.523 122.820 0.053 0.000 1.845 135 A HA -0.284 4.036 4.320 -0.000 0.000 0.215 135 A C 2.203 179.835 177.584 0.080 0.000 1.195 135 A CA 1.672 53.739 52.037 0.049 0.000 0.616 135 A CB -0.618 18.388 19.000 0.010 0.000 0.832 135 A HN 0.315 nan 8.150 nan 0.000 0.443 136 E N -0.119 120.115 120.200 0.056 0.000 2.048 136 E HA -0.280 4.070 4.350 -0.000 0.000 0.202 136 E C 2.264 178.902 176.600 0.064 0.000 1.021 136 E CA 2.435 58.872 56.400 0.063 0.000 0.825 136 E CB -0.592 29.107 29.700 -0.002 0.000 0.756 136 E HN 0.537 nan 8.360 nan 0.000 0.454 137 I N 0.805 121.402 120.570 0.046 0.000 2.113 137 I HA -0.302 3.868 4.170 -0.000 0.000 0.242 137 I C 2.649 178.814 176.117 0.081 0.000 1.064 137 I CA 2.877 64.217 61.300 0.066 0.000 1.320 137 I CB -1.757 36.313 38.000 0.117 0.000 1.028 137 I HN 0.358 nan 8.210 nan 0.000 0.406 138 S N -1.117 114.640 115.700 0.095 0.000 2.343 138 S HA -0.348 4.122 4.470 -0.000 0.000 0.219 138 S C 2.349 177.012 174.600 0.105 0.000 1.033 138 S CA 2.330 60.587 58.200 0.095 0.000 1.014 138 S CB -0.872 62.385 63.200 0.095 0.000 0.915 138 S HN 0.916 nan 8.310 nan 0.000 0.435 139 H N 0.465 119.545 119.070 0.017 0.000 2.387 139 H HA -0.010 4.546 4.556 -0.000 0.000 0.299 139 H C 2.219 177.549 175.328 0.004 0.000 1.090 139 H CA 2.534 58.587 56.048 0.009 0.000 1.332 139 H CB -0.417 29.347 29.762 0.003 0.000 1.386 139 H HN 0.630 nan 8.280 nan 0.000 0.516 140 T N -4.208 110.296 114.554 -0.083 0.000 3.000 140 T HA 0.145 4.495 4.350 -0.000 0.000 0.248 140 T C 0.724 175.379 174.700 -0.074 0.000 1.034 140 T CA 0.477 62.489 62.100 -0.146 0.000 1.060 140 T CB 0.376 69.196 68.868 -0.080 0.000 0.983 140 T HN 0.307 nan 8.240 nan 0.000 0.482 141 Q N -0.047 119.741 119.800 -0.020 0.000 2.488 141 Q HA -0.074 4.266 4.340 -0.000 0.000 0.260 141 Q C -0.678 175.327 176.000 0.009 0.000 0.842 141 Q CA 0.891 56.698 55.803 0.007 0.000 1.161 141 Q CB -1.856 26.880 28.738 -0.003 0.000 1.348 141 Q HN 0.643 nan 8.270 nan 0.000 0.639 142 K N -0.702 119.690 120.400 -0.013 0.000 2.443 142 K HA 0.886 5.206 4.320 -0.000 0.000 0.251 142 K C -1.089 175.463 176.600 -0.080 0.000 0.972 142 K CA -0.495 55.766 56.287 -0.043 0.000 0.833 142 K CB 2.077 34.534 32.500 -0.072 0.000 1.317 142 K HN 0.043 nan 8.250 nan 0.000 0.441 143 A N 1.169 123.899 122.820 -0.150 0.000 2.311 143 A HA 0.466 4.786 4.320 -0.000 0.000 0.306 143 A C -0.872 176.488 177.584 -0.375 0.000 1.189 143 A CA -0.544 51.319 52.037 -0.291 0.000 0.791 143 A CB 0.938 19.714 19.000 -0.373 0.000 1.172 143 A HN 0.508 nan 8.150 nan 0.000 0.481 144 T N 3.787 118.133 114.554 -0.346 0.000 2.801 144 T HA 0.485 4.835 4.350 -0.000 0.000 0.306 144 T C -0.492 173.994 174.700 -0.357 0.000 1.020 144 T CA 0.011 61.915 62.100 -0.326 0.000 0.948 144 T CB -0.076 68.667 68.868 -0.209 0.000 0.962 144 T HN 0.380 nan 8.240 nan 0.000 0.465 145 L N 4.390 125.347 121.223 -0.443 0.000 2.309 145 L HA 0.643 4.983 4.340 -0.000 0.000 0.282 145 L C -0.084 176.705 176.870 -0.135 0.000 1.036 145 L CA -0.688 53.950 54.840 -0.337 0.000 0.806 145 L CB 1.699 43.458 42.059 -0.501 0.000 1.220 145 L HN 0.464 nan 8.230 nan 0.000 0.429 146 V N -0.043 119.929 119.914 0.098 0.000 2.487 146 V HA 0.599 4.718 4.120 -0.000 0.000 0.298 146 V C -0.063 176.266 176.094 0.391 0.000 1.028 146 V CA -0.816 61.590 62.300 0.177 0.000 0.860 146 V CB 1.111 32.914 31.823 -0.034 0.000 0.991 146 V HN 0.892 nan 8.190 nan 0.000 0.427 147 c N 5.408 124.280 118.600 0.453 0.000 2.365 147 c HA 0.880 5.450 4.570 -0.000 0.000 0.374 147 c C -0.241 173.954 174.090 0.176 0.000 1.318 147 c CA -0.486 56.000 56.329 0.261 0.000 2.239 147 c CB 0.961 43.438 42.510 -0.056 0.000 2.144 147 c HN 1.061 nan 8.230 nan 0.000 0.581 148 L N 2.556 123.853 121.223 0.122 0.000 2.849 148 L HA 0.460 4.800 4.340 -0.000 0.000 0.256 148 L C -0.452 176.449 176.870 0.052 0.000 0.951 148 L CA -0.141 54.763 54.840 0.107 0.000 1.003 148 L CB 1.037 43.197 42.059 0.167 0.000 1.408 148 L HN 0.895 nan 8.230 nan 0.000 0.463 149 A N 2.333 125.146 122.820 -0.012 0.000 2.290 149 A HA 0.878 5.198 4.320 -0.000 0.000 0.310 149 A C -0.033 177.597 177.584 0.076 0.000 1.202 149 A CA -0.135 51.816 52.037 -0.143 0.000 0.837 149 A CB 0.976 19.686 19.000 -0.484 0.000 1.139 149 A HN 0.571 nan 8.150 nan 0.000 0.509 150 T N -1.436 113.208 114.554 0.149 0.000 2.900 150 T HA 0.621 4.971 4.350 -0.000 0.000 0.303 150 T C 0.607 175.508 174.700 0.334 0.000 1.142 150 T CA 0.072 62.365 62.100 0.321 0.000 1.007 150 T CB 1.267 70.237 68.868 0.170 0.000 1.156 150 T HN 2.372 nan 8.240 nan 0.000 0.490 151 G N 1.328 110.296 108.800 0.280 0.000 2.179 151 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.257 151 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.257 151 G C -0.154 174.883 174.900 0.228 0.000 1.010 151 G CA 0.475 45.643 45.100 0.113 0.000 0.736 151 G HN 1.385 nan 8.290 nan 0.000 0.513 152 F N -1.205 118.831 119.950 0.144 0.000 2.403 152 F HA 0.868 5.395 4.527 -0.000 0.000 0.326 152 F C -0.230 175.866 175.800 0.494 0.000 1.081 152 F CA -3.429 54.711 58.000 0.233 0.000 1.041 152 F CB 0.985 40.085 39.000 0.168 0.000 1.234 152 F HN 0.312 nan 8.300 nan 0.000 0.503 153 Y N 2.651 123.229 120.300 0.464 0.000 2.409 153 Y HA 0.421 4.970 4.550 -0.000 0.000 0.321 153 Y C -3.090 173.063 175.900 0.423 0.000 1.209 153 Y CA -2.200 56.126 58.100 0.378 0.000 1.086 153 Y CB 1.927 40.539 38.460 0.255 0.000 1.320 153 Y HN 0.577 nan 8.280 nan 0.000 0.440 154 P HA 0.086 nan 4.420 nan 0.000 0.286 154 P C -0.407 176.727 177.300 -0.277 0.000 1.293 154 P CA 0.103 62.654 63.100 -0.916 0.000 0.770 154 P CB 0.849 31.813 31.700 -1.227 0.000 1.206 155 D N -1.303 118.861 120.400 -0.392 0.000 2.841 155 D HA -0.057 4.583 4.640 -0.000 0.000 0.244 155 D C -0.333 175.996 176.300 0.048 0.000 1.228 155 D CA 0.117 53.834 54.000 -0.471 0.000 0.872 155 D CB -1.546 38.611 40.800 -1.073 0.000 1.082 155 D HN 0.485 nan 8.370 nan 0.000 0.457 156 H N 0.118 119.123 119.070 -0.110 0.000 2.556 156 H HA 0.359 4.915 4.556 -0.000 0.000 0.240 156 H C -0.145 174.899 175.328 -0.473 0.000 1.543 156 H CA -0.985 54.763 56.048 -0.500 0.000 1.287 156 H CB 0.823 30.153 29.762 -0.720 0.000 1.529 156 H HN 0.133 nan 8.280 nan 0.000 0.553 157 V N -0.211 119.653 119.914 -0.083 0.000 2.789 157 V HA 0.452 4.572 4.120 -0.000 0.000 0.311 157 V C -0.413 175.714 176.094 0.054 0.000 1.073 157 V CA -1.056 61.239 62.300 -0.007 0.000 0.921 157 V CB 2.770 34.606 31.823 0.022 0.000 1.009 157 V HN 0.525 nan 8.190 nan 0.000 0.426 158 E N 3.567 123.819 120.200 0.087 0.000 2.149 158 E HA 0.468 4.818 4.350 -0.000 0.000 0.255 158 E C -1.199 175.449 176.600 0.080 0.000 0.888 158 E CA -0.655 55.836 56.400 0.153 0.000 0.742 158 E CB 2.028 31.888 29.700 0.267 0.000 1.164 158 E HN 0.742 nan 8.360 nan 0.000 0.422 159 L N 2.537 123.793 121.223 0.055 0.000 2.312 159 L HA 0.558 4.897 4.340 -0.000 0.000 0.281 159 L C -0.617 176.268 176.870 0.025 0.000 1.070 159 L CA -0.102 54.741 54.840 0.004 0.000 0.805 159 L CB 1.256 43.297 42.059 -0.031 0.000 1.174 159 L HN 0.406 nan 8.230 nan 0.000 0.434 160 S N 2.141 117.841 115.700 0.000 0.000 2.550 160 S HA 0.672 5.142 4.470 -0.000 0.000 0.270 160 S C -1.453 173.114 174.600 -0.055 0.000 1.145 160 S CA -0.842 57.350 58.200 -0.014 0.000 0.852 160 S CB 0.442 63.623 63.200 -0.030 0.000 1.119 160 S HN 0.624 nan 8.310 nan 0.000 0.465 161 W N 0.407 121.633 121.300 -0.123 0.000 2.578 161 W HA 0.744 5.404 4.660 -0.000 0.000 0.346 161 W C -1.432 174.986 176.519 -0.168 0.000 1.075 161 W CA 0.015 57.367 57.345 0.012 0.000 1.233 161 W CB 1.369 30.796 29.460 -0.055 0.000 1.358 161 W HN 0.714 nan 8.180 nan 0.000 0.574 162 W N 2.866 124.287 121.300 0.201 0.000 2.802 162 W HA 0.497 5.157 4.660 -0.000 0.000 0.331 162 W C -0.995 175.585 176.519 0.103 0.000 1.021 162 W CA -1.415 55.990 57.345 0.099 0.000 1.259 162 W CB 0.201 29.672 29.460 0.018 0.000 1.323 162 W HN 0.216 nan 8.180 nan 0.000 0.432 163 V N 0.278 120.383 119.914 0.317 0.000 2.532 163 V HA 0.500 4.620 4.120 -0.000 0.000 0.295 163 V C 0.733 176.901 176.094 0.124 0.000 1.041 163 V CA -0.970 61.479 62.300 0.248 0.000 0.926 163 V CB 1.685 33.768 31.823 0.433 0.000 0.992 163 V HN 0.735 nan 8.190 nan 0.000 0.457 164 N N 2.770 121.447 118.700 -0.039 0.000 2.701 164 N HA -0.255 4.485 4.740 -0.000 0.000 0.250 164 N C 1.243 176.795 175.510 0.071 0.000 1.046 164 N CA 1.558 54.596 53.050 -0.020 0.000 0.733 164 N CB -1.055 37.423 38.487 -0.014 0.000 0.973 164 N HN 1.936 nan 8.380 nan 0.000 0.541 165 G N -0.965 107.908 108.800 0.122 0.000 2.176 165 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.253 165 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.253 165 G C -0.028 175.016 174.900 0.240 0.000 0.979 165 G CA 0.892 46.092 45.100 0.166 0.000 0.641 165 G HN 0.646 nan 8.290 nan 0.000 0.530 166 K N 0.464 121.003 120.400 0.232 0.000 2.385 166 K HA 0.557 4.877 4.320 -0.000 0.000 0.248 166 K C -0.443 176.220 176.600 0.105 0.000 0.955 166 K CA -0.791 55.609 56.287 0.189 0.000 0.816 166 K CB 1.608 34.172 32.500 0.108 0.000 1.250 166 K HN 0.158 nan 8.250 nan 0.000 0.434 167 E N 2.325 122.431 120.200 -0.157 0.000 2.313 167 E HA 0.242 4.592 4.350 -0.000 0.000 0.276 167 E C -0.773 175.615 176.600 -0.354 0.000 1.031 167 E CA -0.737 55.339 56.400 -0.541 0.000 0.857 167 E CB 1.050 30.136 29.700 -1.023 0.000 1.040 167 E HN 0.399 nan 8.360 nan 0.000 0.408 168 V N 1.618 121.315 119.914 -0.362 0.000 3.046 168 V HA 0.476 4.596 4.120 -0.000 0.000 0.316 168 V C -0.509 175.297 176.094 -0.481 0.000 1.104 168 V CA -0.386 61.741 62.300 -0.287 0.000 1.006 168 V CB 1.749 33.503 31.823 -0.115 0.000 1.058 168 V HN 0.912 nan 8.190 nan 0.000 0.440 169 H N -0.376 118.650 119.070 -0.072 0.000 3.207 169 H HA 0.204 4.760 4.556 -0.000 0.000 0.237 169 H C 2.069 177.345 175.328 -0.087 0.000 0.959 169 H CA 0.835 56.843 56.048 -0.067 0.000 1.091 169 H CB 0.514 30.243 29.762 -0.054 0.000 1.447 169 H HN 0.736 nan 8.280 nan 0.000 0.477 170 S N 0.517 116.232 115.700 0.024 0.000 2.433 170 S HA -0.306 4.164 4.470 -0.000 0.000 0.276 170 S C 2.106 176.651 174.600 -0.090 0.000 1.122 170 S CA 1.911 60.087 58.200 -0.040 0.000 1.277 170 S CB -0.941 62.214 63.200 -0.076 0.000 1.198 170 S HN 0.692 nan 8.310 nan 0.000 0.440 171 G N 0.376 109.076 108.800 -0.166 0.000 3.453 171 G HA2 0.446 4.406 3.960 -0.000 0.000 0.263 171 G HA3 0.446 4.406 3.960 -0.000 0.000 0.263 171 G C -0.072 174.676 174.900 -0.253 0.000 1.060 171 G CA -0.283 44.688 45.100 -0.215 0.000 0.793 171 G HN 0.367 nan 8.290 nan 0.000 0.532 172 V N 1.370 121.167 119.914 -0.196 0.000 2.555 172 V HA 0.487 4.607 4.120 -0.000 0.000 0.286 172 V C 0.123 176.185 176.094 -0.054 0.000 1.044 172 V CA 0.144 62.345 62.300 -0.165 0.000 1.026 172 V CB 1.321 33.118 31.823 -0.043 0.000 0.981 172 V HN 0.159 nan 8.190 nan 0.000 0.480 173 S N 2.196 117.877 115.700 -0.032 0.000 2.479 173 S HA 0.237 4.707 4.470 -0.000 0.000 0.169 173 S C -0.002 174.630 174.600 0.054 0.000 1.181 173 S CA -0.654 57.551 58.200 0.007 0.000 1.169 173 S CB 1.147 64.327 63.200 -0.033 0.000 1.384 173 S HN 1.030 nan 8.310 nan 0.000 0.412 174 T N -0.387 114.228 114.554 0.102 0.000 2.816 174 T HA 0.503 4.853 4.350 -0.000 0.000 0.282 174 T C -0.169 174.583 174.700 0.087 0.000 0.993 174 T CA -0.524 61.650 62.100 0.123 0.000 0.994 174 T CB 0.379 69.333 68.868 0.143 0.000 1.025 174 T HN 0.190 nan 8.240 nan 0.000 0.529 175 D N 2.406 122.859 120.400 0.090 0.000 2.399 175 D HA 0.216 4.856 4.640 -0.000 0.000 0.241 175 D C -0.815 175.531 176.300 0.077 0.000 1.133 175 D CA -1.672 52.374 54.000 0.077 0.000 0.890 175 D CB 0.908 41.760 40.800 0.088 0.000 1.201 175 D HN 0.455 nan 8.370 nan 0.000 0.432 176 P HA -0.100 nan 4.420 nan 0.000 0.220 176 P C -0.066 177.274 177.300 0.068 0.000 1.152 176 P CA 0.863 63.999 63.100 0.059 0.000 0.812 176 P CB 0.895 32.620 31.700 0.042 0.000 0.792 177 Q N -0.785 119.057 119.800 0.071 0.000 2.340 177 Q HA 0.419 4.759 4.340 -0.000 0.000 0.276 177 Q C -2.775 173.277 176.000 0.086 0.000 1.048 177 Q CA -2.214 53.630 55.803 0.069 0.000 0.832 177 Q CB 2.570 31.339 28.738 0.052 0.000 1.373 177 Q HN -0.117 nan 8.270 nan 0.000 0.409 178 P HA -0.004 nan 4.420 nan 0.000 0.269 178 P C -1.275 176.130 177.300 0.175 0.000 1.211 178 P CA -0.306 62.873 63.100 0.131 0.000 0.781 178 P CB 0.448 32.109 31.700 -0.064 0.000 0.877 179 L N 0.591 121.961 121.223 0.245 0.000 2.334 179 L HA 0.684 5.024 4.340 -0.000 0.000 0.272 179 L C -0.035 176.986 176.870 0.251 0.000 1.020 179 L CA -0.554 54.414 54.840 0.213 0.000 0.812 179 L CB 0.850 42.993 42.059 0.140 0.000 1.264 179 L HN 0.304 nan 8.230 nan 0.000 0.439 180 K N 1.920 122.394 120.400 0.123 0.000 2.159 180 K HA 0.493 4.813 4.320 -0.000 0.000 0.266 180 K C -0.006 176.556 176.600 -0.064 0.000 0.975 180 K CA -0.283 55.962 56.287 -0.070 0.000 0.865 180 K CB 0.461 32.917 32.500 -0.073 0.000 1.087 180 K HN 0.783 nan 8.250 nan 0.000 0.446 181 E N 1.827 121.954 120.200 -0.120 0.000 2.349 181 E HA 0.082 4.432 4.350 -0.000 0.000 0.201 181 E C -0.742 175.814 176.600 -0.073 0.000 1.087 181 E CA -0.169 56.189 56.400 -0.070 0.000 1.128 181 E CB 0.229 29.890 29.700 -0.065 0.000 1.188 181 E HN 0.478 nan 8.360 nan 0.000 0.445 182 Q N 0.560 120.315 119.800 -0.074 0.000 4.134 182 Q HA 0.029 4.369 4.340 -0.000 0.000 0.123 182 Q C -2.640 173.327 176.000 -0.055 0.000 0.849 182 Q CA -0.579 55.188 55.803 -0.060 0.000 0.968 182 Q CB 0.159 28.855 28.738 -0.071 0.000 1.499 182 Q HN 0.149 nan 8.270 nan 0.000 0.531 183 P HA 0.115 nan 4.420 nan 0.000 0.238 183 P C 0.266 177.558 177.300 -0.014 0.000 1.649 183 P CA 0.534 63.623 63.100 -0.018 0.000 0.960 183 P CB -0.177 31.523 31.700 -0.001 0.000 1.911 184 A N 0.555 123.360 122.820 -0.024 0.000 2.377 184 A HA 0.238 4.558 4.320 -0.000 0.000 0.174 184 A C 0.475 178.046 177.584 -0.023 0.000 1.663 184 A CA -0.017 52.009 52.037 -0.018 0.000 1.219 184 A CB 0.119 19.107 19.000 -0.020 0.000 1.499 184 A HN 0.262 nan 8.150 nan 0.000 0.481 185 L N 0.199 121.398 121.223 -0.039 0.000 2.325 185 L HA 0.559 4.899 4.340 -0.000 0.000 0.278 185 L C -0.239 176.608 176.870 -0.039 0.000 1.023 185 L CA -0.907 53.905 54.840 -0.046 0.000 0.811 185 L CB 1.075 43.091 42.059 -0.073 0.000 1.249 185 L HN -0.016 nan 8.230 nan 0.000 0.431 186 N N 1.236 119.925 118.700 -0.018 0.000 2.376 186 N HA 0.142 4.882 4.740 -0.000 0.000 0.249 186 N C 0.177 175.689 175.510 0.003 0.000 1.140 186 N CA 0.677 53.744 53.050 0.029 0.000 0.870 186 N CB 0.691 39.210 38.487 0.052 0.000 1.124 186 N HN 0.880 nan 8.380 nan 0.000 0.505 187 D N -1.285 119.045 120.400 -0.117 0.000 2.651 187 D HA 0.088 4.728 4.640 -0.000 0.000 0.280 187 D C 0.360 176.451 176.300 -0.349 0.000 1.496 187 D CA -0.326 53.477 54.000 -0.328 0.000 0.792 187 D CB 0.099 40.780 40.800 -0.199 0.000 1.144 187 D HN 0.060 nan 8.370 nan 0.000 0.470 188 S N -0.609 114.964 115.700 -0.212 0.000 2.600 188 S HA 0.646 5.116 4.470 -0.000 0.000 0.265 188 S C 0.876 175.303 174.600 -0.289 0.000 1.325 188 S CA 0.657 58.723 58.200 -0.222 0.000 1.002 188 S CB 0.962 64.033 63.200 -0.215 0.000 0.921 188 S HN 1.023 nan 8.310 nan 0.000 0.554 189 R N 1.009 121.313 120.500 -0.327 0.000 2.797 189 R HA 0.744 5.084 4.340 -0.000 0.000 0.251 189 R C -1.358 174.538 176.300 -0.673 0.000 1.107 189 R CA -0.439 55.456 56.100 -0.341 0.000 1.084 189 R CB 0.062 30.274 30.300 -0.146 0.000 1.205 189 R HN 0.799 nan 8.270 nan 0.000 0.515 190 Y N -1.262 118.808 120.300 -0.384 0.000 2.659 190 Y HA 0.792 5.342 4.550 -0.000 0.000 0.333 190 Y C 0.326 176.068 175.900 -0.263 0.000 1.064 190 Y CA -0.700 57.077 58.100 -0.538 0.000 1.141 190 Y CB 2.711 40.547 38.460 -1.040 0.000 1.316 190 Y HN 0.934 nan 8.280 nan 0.000 0.509 191 A N 1.469 124.466 122.820 0.295 0.000 2.465 191 A HA 0.669 4.989 4.320 -0.000 0.000 0.292 191 A C -2.387 175.479 177.584 0.471 0.000 1.041 191 A CA -0.437 51.906 52.037 0.510 0.000 0.718 191 A CB 1.253 20.399 19.000 0.244 0.000 1.266 191 A HN 0.576 nan 8.150 nan 0.000 0.403 192 L N 2.319 123.819 121.223 0.461 0.000 2.362 192 L HA 0.851 5.191 4.340 -0.000 0.000 0.271 192 L C 0.281 177.243 176.870 0.153 0.000 1.002 192 L CA 0.163 55.173 54.840 0.284 0.000 0.818 192 L CB 2.196 44.421 42.059 0.276 0.000 1.298 192 L HN 0.928 nan 8.230 nan 0.000 0.420 193 S N 2.236 118.009 115.700 0.122 0.000 2.664 193 S HA 0.936 5.406 4.470 -0.000 0.000 0.304 193 S C -0.466 174.204 174.600 0.117 0.000 1.099 193 S CA -0.600 57.656 58.200 0.094 0.000 1.003 193 S CB 1.746 64.981 63.200 0.058 0.000 1.092 193 S HN 0.791 nan 8.310 nan 0.000 0.525 194 S N -0.261 115.533 115.700 0.156 0.000 2.543 194 S HA 0.690 5.160 4.470 -0.000 0.000 0.274 194 S C -1.813 172.938 174.600 0.252 0.000 1.149 194 S CA -0.784 57.564 58.200 0.246 0.000 0.866 194 S CB 1.286 64.724 63.200 0.397 0.000 1.111 194 S HN 0.770 nan 8.310 nan 0.000 0.457 195 R N 1.220 121.779 120.500 0.099 0.000 2.750 195 R HA 0.774 5.114 4.340 -0.000 0.000 0.281 195 R C -1.634 174.379 176.300 -0.479 0.000 0.972 195 R CA -0.665 55.350 56.100 -0.141 0.000 0.912 195 R CB 1.637 31.853 30.300 -0.140 0.000 1.187 195 R HN 0.438 nan 8.270 nan 0.000 0.464 196 L N 1.768 122.517 121.223 -0.790 0.000 2.471 196 L HA 0.507 4.847 4.340 -0.000 0.000 0.263 196 L C -1.123 175.327 176.870 -0.700 0.000 0.985 196 L CA -0.231 54.014 54.840 -0.992 0.000 0.868 196 L CB 1.194 42.168 42.059 -1.808 0.000 1.203 196 L HN 0.534 nan 8.230 nan 0.000 0.429 197 R N 3.620 123.831 120.500 -0.481 0.000 2.265 197 R HA 0.826 5.166 4.340 -0.000 0.000 0.319 197 R C -1.143 174.938 176.300 -0.365 0.000 1.006 197 R CA -0.408 55.463 56.100 -0.381 0.000 0.880 197 R CB 1.226 31.369 30.300 -0.261 0.000 1.077 197 R HN 0.552 nan 8.270 nan 0.000 0.454 198 V N 0.895 120.598 119.914 -0.353 0.000 2.841 198 V HA 0.523 4.643 4.120 -0.000 0.000 0.310 198 V C -0.015 176.000 176.094 -0.132 0.000 1.090 198 V CA -1.078 61.034 62.300 -0.313 0.000 0.930 198 V CB 1.749 33.278 31.823 -0.491 0.000 1.014 198 V HN 0.892 nan 8.190 nan 0.000 0.425 199 S N 2.955 118.630 115.700 -0.040 0.000 2.580 199 S HA 0.507 4.977 4.470 -0.000 0.000 0.266 199 S C 1.481 176.187 174.600 0.177 0.000 1.354 199 S CA 0.137 58.367 58.200 0.051 0.000 1.008 199 S CB 1.139 64.377 63.200 0.064 0.000 0.898 199 S HN 2.077 nan 8.310 nan 0.000 0.555 200 A N 1.201 124.125 122.820 0.173 0.000 2.019 200 A HA -0.034 4.286 4.320 -0.000 0.000 0.219 200 A C 2.373 180.117 177.584 0.267 0.000 1.164 200 A CA 1.806 53.998 52.037 0.258 0.000 0.644 200 A CB -1.936 17.177 19.000 0.189 0.000 0.805 200 A HN 1.161 nan 8.150 nan 0.000 0.449 201 T N -3.405 111.279 114.554 0.217 0.000 2.849 201 T HA -0.165 4.185 4.350 -0.000 0.000 0.270 201 T C 1.556 176.403 174.700 0.245 0.000 1.066 201 T CA 1.491 63.704 62.100 0.189 0.000 1.130 201 T CB -0.423 68.540 68.868 0.159 0.000 0.864 201 T HN 0.356 nan 8.240 nan 0.000 0.481 202 F N 0.373 120.427 119.950 0.173 0.000 2.140 202 F HA 0.218 4.745 4.527 -0.000 0.000 0.278 202 F C 2.392 178.379 175.800 0.312 0.000 1.121 202 F CA 0.502 58.636 58.000 0.224 0.000 1.139 202 F CB -0.456 38.703 39.000 0.264 0.000 1.062 202 F HN 0.132 nan 8.300 nan 0.000 0.501 203 W N 1.798 123.462 121.300 0.605 0.000 2.303 203 W HA -0.292 4.368 4.660 -0.000 0.000 0.287 203 W C 1.552 178.248 176.519 0.295 0.000 1.213 203 W CA 1.968 59.610 57.345 0.494 0.000 1.203 203 W CB -0.356 29.286 29.460 0.303 0.000 1.136 203 W HN 0.330 nan 8.180 nan 0.000 0.547 204 Q N -0.227 119.641 119.800 0.113 0.000 2.378 204 Q HA -0.094 4.246 4.340 -0.000 0.000 0.205 204 Q C 0.809 176.752 176.000 -0.094 0.000 0.954 204 Q CA 0.300 56.064 55.803 -0.065 0.000 0.901 204 Q CB -0.347 28.424 28.738 0.054 0.000 0.981 204 Q HN 0.024 nan 8.270 nan 0.000 0.483 205 N N 2.051 120.714 118.700 -0.062 0.000 2.399 205 N HA 0.017 4.757 4.740 -0.000 0.000 0.259 205 N C -1.879 173.572 175.510 -0.098 0.000 1.160 205 N CA -1.499 51.498 53.050 -0.089 0.000 0.946 205 N CB 1.080 39.486 38.487 -0.134 0.000 1.156 205 N HN 0.017 nan 8.380 nan 0.000 0.489 206 P HA -0.103 nan 4.420 nan 0.000 0.236 206 P C 0.178 177.496 177.300 0.030 0.000 1.172 206 P CA 0.743 63.810 63.100 -0.054 0.000 0.759 206 P CB 0.324 31.972 31.700 -0.086 0.000 0.843 207 R N -0.177 120.345 120.500 0.038 0.000 2.362 207 R HA 0.132 4.472 4.340 -0.000 0.000 0.227 207 R C 0.032 176.490 176.300 0.264 0.000 0.905 207 R CA -0.456 55.725 56.100 0.135 0.000 1.067 207 R CB -1.485 28.834 30.300 0.030 0.000 1.078 207 R HN 0.193 nan 8.270 nan 0.000 0.516 208 N N 0.318 119.069 118.700 0.086 0.000 2.400 208 N HA 0.095 4.835 4.740 -0.000 0.000 0.288 208 N C -1.249 173.990 175.510 -0.452 0.000 1.024 208 N CA -0.794 52.144 53.050 -0.188 0.000 0.894 208 N CB 0.867 39.096 38.487 -0.429 0.000 1.173 208 N HN 0.229 nan 8.380 nan 0.000 0.487 209 H N 2.244 120.798 119.070 -0.860 0.000 2.457 209 H HA 0.403 4.959 4.556 -0.000 0.000 0.335 209 H C -1.307 173.612 175.328 -0.682 0.000 1.115 209 H CA -0.757 54.574 56.048 -1.195 0.000 1.219 209 H CB 0.616 29.245 29.762 -1.889 0.000 1.471 209 H HN 0.450 nan 8.280 nan 0.000 0.491 210 F N 3.633 123.214 119.950 -0.615 0.000 2.469 210 F HA 0.471 4.998 4.527 -0.000 0.000 0.332 210 F C 0.504 176.008 175.800 -0.492 0.000 1.103 210 F CA -0.792 57.028 58.000 -0.299 0.000 0.979 210 F CB 1.489 40.572 39.000 0.138 0.000 1.137 210 F HN 0.407 nan 8.300 nan 0.000 0.463 211 R N 1.650 122.124 120.500 -0.044 0.000 2.621 211 R HA 0.631 4.971 4.340 -0.000 0.000 0.284 211 R C -1.816 174.473 176.300 -0.017 0.000 0.998 211 R CA -0.582 55.463 56.100 -0.091 0.000 0.895 211 R CB 1.770 31.962 30.300 -0.180 0.000 1.195 211 R HN 0.882 nan 8.270 nan 0.000 0.450 212 c N 4.906 123.341 118.600 -0.275 0.000 2.225 212 c HA 0.366 4.936 4.570 -0.000 0.000 0.323 212 c C -0.143 173.752 174.090 -0.326 0.000 1.164 212 c CA -0.333 55.621 56.329 -0.624 0.000 1.565 212 c CB 0.299 42.191 42.510 -1.030 0.000 2.124 212 c HN 0.879 nan 8.230 nan 0.000 0.461 213 Q N 4.003 123.730 119.800 -0.123 0.000 2.243 213 Q HA 0.658 4.998 4.340 -0.000 0.000 0.252 213 Q C -1.268 174.702 176.000 -0.049 0.000 0.909 213 Q CA -0.280 55.481 55.803 -0.069 0.000 0.922 213 Q CB 1.351 30.109 28.738 0.034 0.000 1.215 213 Q HN 0.693 nan 8.270 nan 0.000 0.427 214 V N 4.104 123.963 119.914 -0.093 0.000 2.482 214 V HA 0.187 4.307 4.120 -0.000 0.000 0.295 214 V C -0.855 175.194 176.094 -0.075 0.000 1.026 214 V CA -0.755 61.489 62.300 -0.094 0.000 0.856 214 V CB 1.662 33.384 31.823 -0.168 0.000 1.001 214 V HN 0.781 nan 8.190 nan 0.000 0.424 215 Q N 4.015 123.782 119.800 -0.055 0.000 2.322 215 Q HA 0.469 4.808 4.340 -0.000 0.000 0.256 215 Q C -1.308 174.582 176.000 -0.183 0.000 0.960 215 Q CA -0.050 55.664 55.803 -0.147 0.000 0.934 215 Q CB 1.110 29.748 28.738 -0.168 0.000 1.200 215 Q HN 0.602 nan 8.270 nan 0.000 0.435 216 F N 4.843 124.588 119.950 -0.342 0.000 2.427 216 F HA 0.461 4.988 4.527 -0.000 0.000 0.346 216 F C -1.604 173.998 175.800 -0.330 0.000 1.120 216 F CA -0.803 57.048 58.000 -0.248 0.000 1.033 216 F CB 0.769 39.690 39.000 -0.132 0.000 1.126 216 F HN 0.524 nan 8.300 nan 0.000 0.462 217 Y N 5.127 124.866 120.300 -0.936 0.000 2.353 217 Y HA 0.627 5.177 4.550 -0.000 0.000 0.340 217 Y C 0.604 176.007 175.900 -0.829 0.000 0.972 217 Y CA -0.248 57.475 58.100 -0.627 0.000 1.157 217 Y CB 1.276 39.505 38.460 -0.386 0.000 1.157 217 Y HN 0.775 nan 8.280 nan 0.000 0.495 218 G N 1.994 110.627 108.800 -0.279 0.000 3.195 218 G HA2 0.510 4.470 3.960 -0.000 0.000 0.217 218 G HA3 0.510 4.470 3.960 -0.000 0.000 0.217 218 G C -0.903 174.015 174.900 0.031 0.000 1.166 218 G CA -1.168 43.891 45.100 -0.069 0.000 0.812 218 G HN 0.461 nan 8.290 nan 0.000 0.617 219 L N 1.445 122.694 121.223 0.043 0.000 2.483 219 L HA 0.301 4.641 4.340 -0.000 0.000 0.275 219 L C 1.169 178.039 176.870 0.001 0.000 1.220 219 L CA -0.343 54.504 54.840 0.013 0.000 0.833 219 L CB 0.510 42.552 42.059 -0.028 0.000 1.102 219 L HN 0.600 nan 8.230 nan 0.000 0.490 220 S N 0.192 115.898 115.700 0.009 0.000 2.601 220 S HA 0.340 4.810 4.470 -0.000 0.000 0.271 220 S C 0.976 175.571 174.600 -0.008 0.000 1.305 220 S CA -0.125 58.080 58.200 0.008 0.000 1.022 220 S CB 1.542 64.754 63.200 0.019 0.000 0.940 220 S HN 0.743 nan 8.310 nan 0.000 0.525 221 E N 2.241 122.436 120.200 -0.007 0.000 2.024 221 E HA -0.249 4.101 4.350 -0.000 0.000 0.236 221 E C 1.233 177.830 176.600 -0.006 0.000 0.995 221 E CA 2.065 58.458 56.400 -0.013 0.000 0.904 221 E CB -2.156 27.542 29.700 -0.003 0.000 0.823 221 E HN 1.392 nan 8.360 nan 0.000 0.552 222 N N 2.251 120.955 118.700 0.008 0.000 2.400 222 N HA 0.404 5.144 4.740 -0.000 0.000 0.278 222 N C -0.678 174.848 175.510 0.027 0.000 1.247 222 N CA 0.622 53.684 53.050 0.020 0.000 0.970 222 N CB -0.009 38.490 38.487 0.021 0.000 1.312 222 N HN 0.461 nan 8.380 nan 0.000 0.488 223 D N 0.312 120.734 120.400 0.037 0.000 2.736 223 D HA 0.424 5.064 4.640 -0.000 0.000 0.243 223 D C 0.047 176.413 176.300 0.109 0.000 1.304 223 D CA 0.019 54.053 54.000 0.057 0.000 0.934 223 D CB 1.053 41.874 40.800 0.036 0.000 1.382 223 D HN 0.772 nan 8.370 nan 0.000 0.571 224 E N 3.307 123.573 120.200 0.111 0.000 2.820 224 E HA 0.246 4.596 4.350 -0.000 0.000 0.251 224 E C -0.395 176.356 176.600 0.252 0.000 0.944 224 E CA 0.334 56.817 56.400 0.138 0.000 0.955 224 E CB 0.245 30.000 29.700 0.092 0.000 0.904 224 E HN 0.441 nan 8.360 nan 0.000 0.513 225 W N 0.275 121.579 121.300 0.007 0.000 3.002 225 W HA 0.502 5.162 4.660 -0.000 0.000 0.346 225 W C 0.041 176.564 176.519 0.006 0.000 1.158 225 W CA 0.533 57.881 57.345 0.005 0.000 1.150 225 W CB 0.680 30.143 29.460 0.006 0.000 1.446 225 W HN 1.217 nan 8.180 nan 0.000 0.564 226 T N 0.399 114.741 114.554 -0.352 0.000 4.382 226 T HA 0.013 4.363 4.350 -0.000 0.000 0.300 226 T C 0.227 174.687 174.700 -0.399 0.000 0.936 226 T CA 0.193 62.197 62.100 -0.159 0.000 0.660 226 T CB -0.395 68.437 68.868 -0.061 0.000 1.055 226 T HN 0.431 nan 8.240 nan 0.000 0.765 227 Q N 1.258 120.516 119.800 -0.902 0.000 2.369 227 Q HA 0.348 4.688 4.340 -0.000 0.000 0.295 227 Q C 1.690 177.489 176.000 -0.335 0.000 1.075 227 Q CA 1.185 56.582 55.803 -0.676 0.000 0.941 227 Q CB 0.356 28.491 28.738 -1.005 0.000 1.260 227 Q HN 0.570 nan 8.270 nan 0.000 0.417 228 D N 4.077 124.401 120.400 -0.127 0.000 2.248 228 D HA -0.282 4.358 4.640 -0.000 0.000 0.191 228 D C 1.122 177.515 176.300 0.155 0.000 1.013 228 D CA 2.117 56.128 54.000 0.019 0.000 0.883 228 D CB -0.310 40.502 40.800 0.020 0.000 0.915 228 D HN 0.683 nan 8.370 nan 0.000 0.448 229 R N -0.348 120.317 120.500 0.276 0.000 3.453 229 R HA 0.333 4.673 4.340 -0.000 0.000 0.168 229 R C 0.502 177.039 176.300 0.396 0.000 0.688 229 R CA 0.685 57.040 56.100 0.425 0.000 1.349 229 R CB -0.207 30.555 30.300 0.769 0.000 0.630 229 R HN 0.553 nan 8.270 nan 0.000 0.482 230 A N -0.223 122.763 122.820 0.276 0.000 2.332 230 A HA 0.471 4.791 4.320 -0.000 0.000 0.300 230 A C -0.590 176.810 177.584 -0.306 0.000 1.153 230 A CA -0.600 51.465 52.037 0.048 0.000 0.764 230 A CB 1.278 20.281 19.000 0.005 0.000 1.174 230 A HN 0.616 nan 8.150 nan 0.000 0.467 231 K N 3.320 123.330 120.400 -0.649 0.000 2.364 231 K HA 0.240 4.560 4.320 -0.000 0.000 0.265 231 K C -2.468 173.697 176.600 -0.724 0.000 1.189 231 K CA -0.015 55.519 56.287 -1.255 0.000 1.224 231 K CB -1.267 30.795 32.500 -0.730 0.000 0.813 231 K HN 0.545 nan 8.250 nan 0.000 0.490 232 P HA 0.004 nan 4.420 nan 0.000 0.248 232 P C 0.118 177.347 177.300 -0.117 0.000 1.550 232 P CA -0.094 62.816 63.100 -0.317 0.000 1.252 232 P CB -0.559 30.982 31.700 -0.264 0.000 1.869 233 V N -0.158 119.695 119.914 -0.101 0.000 3.295 233 V HA 0.403 4.523 4.120 -0.000 0.000 0.308 233 V C 0.550 176.704 176.094 0.100 0.000 1.068 233 V CA -0.513 61.773 62.300 -0.022 0.000 1.062 233 V CB 0.353 32.139 31.823 -0.061 0.000 1.162 233 V HN 0.088 nan 8.190 nan 0.000 0.456 234 T N 3.355 117.940 114.554 0.052 0.000 2.761 234 T HA 0.296 4.646 4.350 -0.000 0.000 0.287 234 T C -0.026 174.672 174.700 -0.004 0.000 0.931 234 T CA 0.368 62.475 62.100 0.011 0.000 1.164 234 T CB -0.380 68.451 68.868 -0.061 0.000 0.876 234 T HN 0.844 nan 8.240 nan 0.000 0.534 235 Q N 2.102 121.932 119.800 0.051 0.000 2.873 235 Q HA 0.710 5.050 4.340 -0.000 0.000 0.297 235 Q C -0.540 175.425 176.000 -0.059 0.000 1.064 235 Q CA -1.263 54.532 55.803 -0.014 0.000 0.816 235 Q CB 1.706 30.438 28.738 -0.009 0.000 1.481 235 Q HN 0.559 nan 8.270 nan 0.000 0.488 236 I N -0.933 119.591 120.570 -0.077 0.000 2.542 236 I HA 0.400 4.570 4.170 -0.000 0.000 0.278 236 I C -0.965 175.090 176.117 -0.103 0.000 1.069 236 I CA -0.830 60.411 61.300 -0.098 0.000 1.100 236 I CB 0.574 38.506 38.000 -0.113 0.000 1.204 236 I HN 0.245 nan 8.210 nan 0.000 0.470 237 V N 4.875 124.726 119.914 -0.105 0.000 2.364 237 V HA 0.515 4.635 4.120 -0.000 0.000 0.272 237 V C 0.686 176.702 176.094 -0.130 0.000 1.036 237 V CA 0.150 62.382 62.300 -0.114 0.000 0.880 237 V CB 1.294 33.043 31.823 -0.123 0.000 0.991 237 V HN 0.848 nan 8.190 nan 0.000 0.460 238 S N 2.859 118.483 115.700 -0.127 0.000 2.726 238 S HA 0.961 5.431 4.470 -0.000 0.000 0.308 238 S C -0.113 174.423 174.600 -0.107 0.000 1.115 238 S CA -0.392 57.723 58.200 -0.142 0.000 0.965 238 S CB 2.078 65.178 63.200 -0.167 0.000 1.145 238 S HN 1.068 nan 8.310 nan 0.000 0.532 239 A N 0.866 123.620 122.820 -0.111 0.000 2.556 239 A HA 0.840 5.159 4.320 -0.000 0.000 0.294 239 A C -1.025 176.548 177.584 -0.019 0.000 1.091 239 A CA -0.775 51.225 52.037 -0.062 0.000 0.704 239 A CB 1.499 20.453 19.000 -0.078 0.000 1.300 239 A HN 0.884 nan 8.150 nan 0.000 0.406 240 E N -0.416 119.820 120.200 0.060 0.000 2.458 240 E HA 0.824 5.174 4.350 -0.000 0.000 0.278 240 E C -0.889 175.837 176.600 0.210 0.000 1.004 240 E CA -0.813 55.671 56.400 0.140 0.000 0.823 240 E CB 1.935 31.810 29.700 0.291 0.000 1.396 240 E HN 1.971 nan 8.360 nan 0.000 0.463 241 A N 0.250 123.240 122.820 0.282 0.000 2.573 241 A HA 0.483 4.803 4.320 -0.000 0.000 0.299 241 A C -2.326 175.520 177.584 0.437 0.000 1.060 241 A CA -0.870 51.413 52.037 0.410 0.000 0.736 241 A CB 0.477 19.769 19.000 0.487 0.000 1.280 241 A HN 0.534 nan 8.150 nan 0.000 0.401 242 W N 0.933 122.420 121.300 0.312 0.000 2.516 242 W HA 0.546 5.205 4.660 -0.000 0.000 0.343 242 W C 1.058 177.552 176.519 -0.041 0.000 1.094 242 W CA 0.407 57.848 57.345 0.159 0.000 1.250 242 W CB 1.602 31.091 29.460 0.047 0.000 1.308 242 W HN 1.138 nan 8.180 nan 0.000 0.588 243 G N 3.373 112.224 108.800 0.086 0.000 2.272 243 G HA2 0.027 3.987 3.960 -0.000 0.000 0.274 243 G HA3 0.027 3.987 3.960 -0.000 0.000 0.274 243 G C 0.270 174.880 174.900 -0.484 0.000 1.136 243 G CA -0.477 44.406 45.100 -0.362 0.000 1.098 243 G HN 0.490 nan 8.290 nan 0.000 0.425 244 R N 1.900 121.861 120.500 -0.899 0.000 2.827 244 R HA 0.304 4.644 4.340 -0.000 0.000 0.269 244 R C 1.553 177.658 176.300 -0.325 0.000 1.048 244 R CA 0.305 56.141 56.100 -0.442 0.000 1.173 244 R CB 0.444 30.572 30.300 -0.286 0.000 1.070 244 R HN 0.444 nan 8.270 nan 0.000 0.498 245 A N 2.143 124.870 122.820 -0.154 0.000 1.984 245 A HA 0.010 4.330 4.320 -0.000 0.000 0.214 245 A C 0.302 177.857 177.584 -0.048 0.000 1.173 245 A CA 0.477 52.457 52.037 -0.095 0.000 0.673 245 A CB -0.293 18.669 19.000 -0.063 0.000 0.830 245 A HN 0.852 nan 8.150 nan 0.000 0.453 246 D N 0.000 120.390 120.400 -0.016 0.000 6.856 246 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 246 D CA 0.000 54.022 54.000 0.036 0.000 0.868 246 D CB 0.000 40.848 40.800 0.081 0.000 0.688 246 D HN 0.000 nan 8.370 nan 0.000 0.683