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 3dy4_1_B DATA FIRST_RESID 4 DATA SEQUENCE GSRRYDSRTT YFSPEGAVYQ VEYALESISH AGTAIGIMAS DGIVLAAERK DATA SEQUENCE VTSTLLEQDS TEKLYKLNDK IAVAVAGLTA DAEILINTAR IHAQNYLKTY DATA SEQUENCE NEDIPVEILV RRLSDIKQGY TQHGGLRPFG VSFIYAGYDD RGYQLYTSNP DATA SEQUENCE SGNYTGWKAI SVGANTSAAQ TLLQMDYKDD MKVDDAIELA LKTLSKTXTD DATA SEQUENCE SLTYDRLEFA TIRANEYQKI FKPQEIKDIL VKTGIT 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 4 G C 0.000 174.949 174.900 0.081 0.000 0.946 4 G CA 0.000 45.124 45.100 0.040 0.000 0.502 5 S N -0.244 115.513 115.700 0.094 0.000 2.470 5 S HA 0.061 4.531 4.470 0.000 0.000 0.222 5 S C 1.999 176.670 174.600 0.118 0.000 1.024 5 S CA 0.767 59.073 58.200 0.178 0.000 0.931 5 S CB 0.033 63.311 63.200 0.131 0.000 0.791 5 S HN 0.567 nan 8.310 nan 0.000 0.513 6 R N 2.088 122.605 120.500 0.029 0.000 2.198 6 R HA -0.189 4.151 4.340 0.000 0.000 0.258 6 R C 2.333 178.586 176.300 -0.078 0.000 1.173 6 R CA 1.425 57.518 56.100 -0.012 0.000 0.991 6 R CB -0.302 29.983 30.300 -0.024 0.000 0.879 6 R HN 0.356 nan 8.270 nan 0.000 0.460 7 R N -0.389 119.988 120.500 -0.206 0.000 2.105 7 R HA -0.176 4.164 4.340 0.000 0.000 0.239 7 R C 0.785 176.803 176.300 -0.470 0.000 1.135 7 R CA 1.832 57.669 56.100 -0.439 0.000 0.967 7 R CB -0.088 29.749 30.300 -0.772 0.000 0.861 7 R HN 0.381 nan 8.270 nan 0.000 0.442 8 Y N -0.731 119.564 120.300 -0.008 0.000 2.555 8 Y HA 0.231 4.781 4.550 0.000 0.000 0.259 8 Y C -0.236 175.658 175.900 -0.010 0.000 1.179 8 Y CA -0.927 57.167 58.100 -0.009 0.000 1.230 8 Y CB 0.167 38.622 38.460 -0.008 0.000 1.146 8 Y HN -0.084 nan 8.280 nan 0.000 0.526 9 D N 0.370 120.823 120.400 0.088 0.000 2.336 9 D HA 0.073 4.713 4.640 0.000 0.000 0.249 9 D C 0.812 177.128 176.300 0.027 0.000 1.213 9 D CA 0.280 54.313 54.000 0.056 0.000 0.870 9 D CB 1.232 42.051 40.800 0.033 0.000 1.076 9 D HN 0.117 nan 8.370 nan 0.000 0.483 10 S N 3.435 119.152 115.700 0.028 0.000 2.447 10 S HA -0.089 4.381 4.470 0.000 0.000 0.233 10 S C 0.522 175.119 174.600 -0.006 0.000 1.006 10 S CA 0.099 58.304 58.200 0.009 0.000 0.957 10 S CB -0.203 63.007 63.200 0.016 0.000 0.773 10 S HN 0.683 nan 8.310 nan 0.000 0.507 11 R N 0.934 121.435 120.500 0.002 0.000 3.076 11 R HA -0.116 4.224 4.340 0.000 0.000 0.261 11 R C 0.767 177.066 176.300 -0.002 0.000 0.930 11 R CA 0.683 56.783 56.100 0.000 0.000 0.649 11 R CB -2.579 27.723 30.300 0.003 0.000 1.350 11 R HN 0.637 nan 8.270 nan 0.000 0.453 12 T N -3.525 111.026 114.554 -0.005 0.000 3.098 12 T HA -0.087 4.263 4.350 0.000 0.000 0.266 12 T C 1.033 175.717 174.700 -0.027 0.000 1.145 12 T CA 1.143 63.238 62.100 -0.007 0.000 1.092 12 T CB -0.067 68.798 68.868 -0.005 0.000 0.908 12 T HN 0.589 nan 8.240 nan 0.000 0.526 13 T N -2.493 112.036 114.554 -0.042 0.000 2.930 13 T HA 0.646 4.996 4.350 0.000 0.000 0.290 13 T C -0.453 174.172 174.700 -0.126 0.000 1.052 13 T CA -0.762 61.279 62.100 -0.098 0.000 1.017 13 T CB 2.221 71.025 68.868 -0.107 0.000 1.137 13 T HN 0.233 nan 8.240 nan 0.000 0.511 14 Y N -1.078 119.118 120.300 -0.173 0.000 2.927 14 Y HA 0.113 4.663 4.550 0.000 0.000 0.464 14 Y C -1.123 174.681 175.900 -0.160 0.000 1.224 14 Y CA -0.340 57.689 58.100 -0.118 0.000 2.408 14 Y CB -1.004 37.418 38.460 -0.063 0.000 1.264 14 Y HN 0.858 nan 8.280 nan 0.000 0.636 15 F N 0.084 120.034 119.950 0.001 0.000 2.641 15 F HA 0.558 5.085 4.527 0.000 0.000 0.308 15 F C -0.090 175.620 175.800 -0.151 0.000 1.105 15 F CA -0.530 57.410 58.000 -0.101 0.000 0.964 15 F CB 1.903 40.862 39.000 -0.067 0.000 1.294 15 F HN 0.300 nan 8.300 nan 0.000 0.442 16 S N 1.235 116.825 115.700 -0.183 0.000 2.681 16 S HA 0.462 4.932 4.470 0.000 0.000 0.270 16 S C -2.252 172.327 174.600 -0.035 0.000 1.209 16 S CA -1.093 56.923 58.200 -0.306 0.000 0.988 16 S CB 1.486 64.289 63.200 -0.662 0.000 1.006 16 S HN 0.385 nan 8.310 nan 0.000 0.558 17 P HA 0.023 nan 4.420 nan 0.000 0.225 17 P C 0.296 177.578 177.300 -0.029 0.000 1.148 17 P CA 0.922 64.031 63.100 0.015 0.000 0.779 17 P CB -0.029 31.697 31.700 0.043 0.000 0.780 18 E N -1.770 118.402 120.200 -0.048 0.000 2.465 18 E HA 0.236 4.586 4.350 0.000 0.000 0.191 18 E C 1.621 178.170 176.600 -0.085 0.000 1.053 18 E CA 0.539 56.904 56.400 -0.057 0.000 0.869 18 E CB -0.737 28.939 29.700 -0.041 0.000 0.977 18 E HN 0.096 nan 8.360 nan 0.000 0.483 19 G N 0.750 109.488 108.800 -0.104 0.000 2.328 19 G HA2 -0.400 3.560 3.960 0.000 0.000 0.256 19 G HA3 -0.400 3.560 3.960 0.000 0.000 0.256 19 G C 0.784 175.715 174.900 0.052 0.000 1.014 19 G CA 0.206 45.218 45.100 -0.148 0.000 0.620 19 G HN 0.638 nan 8.290 nan 0.000 0.530 20 A N 0.085 122.904 122.820 -0.001 0.000 2.567 20 A HA 0.548 4.868 4.320 0.000 0.000 0.236 20 A C 1.628 179.212 177.584 0.001 0.000 1.088 20 A CA 0.781 52.820 52.037 0.003 0.000 0.776 20 A CB 0.160 19.164 19.000 0.007 0.000 1.033 20 A HN 1.256 nan 8.150 nan 0.000 0.513 21 V N 0.886 120.751 119.914 -0.083 0.000 4.245 21 V HA -0.162 3.958 4.120 0.000 0.000 0.242 21 V C 1.756 177.922 176.094 0.120 0.000 0.851 21 V CA 1.474 63.726 62.300 -0.079 0.000 0.871 21 V CB -1.354 30.265 31.823 -0.339 0.000 1.057 21 V HN 0.928 nan 8.190 nan 0.000 0.341 22 Y N 0.073 120.207 120.300 -0.276 0.000 2.012 22 Y HA -0.375 4.176 4.550 0.000 0.000 0.243 22 Y C 2.745 178.157 175.900 -0.813 0.000 1.237 22 Y CA 2.495 60.229 58.100 -0.609 0.000 1.057 22 Y CB -1.050 37.113 38.460 -0.495 0.000 0.866 22 Y HN 0.383 nan 8.280 nan 0.000 0.511 23 Q N -0.255 119.395 119.800 -0.249 0.000 2.112 23 Q HA -0.164 4.176 4.340 0.000 0.000 0.206 23 Q C 2.540 178.496 176.000 -0.073 0.000 0.987 23 Q CA 1.720 57.444 55.803 -0.131 0.000 0.858 23 Q CB -0.957 27.763 28.738 -0.030 0.000 0.905 23 Q HN 0.480 nan 8.270 nan 0.000 0.420 24 V N 1.662 121.526 119.914 -0.084 0.000 2.295 24 V HA -0.232 3.888 4.120 0.000 0.000 0.246 24 V C 2.307 178.394 176.094 -0.013 0.000 1.049 24 V CA 1.772 64.054 62.300 -0.031 0.000 1.024 24 V CB -0.502 31.300 31.823 -0.034 0.000 0.648 24 V HN 0.311 nan 8.190 nan 0.000 0.447 25 E N -0.200 119.962 120.200 -0.063 0.000 2.049 25 E HA -0.232 4.118 4.350 0.000 0.000 0.198 25 E C 2.214 178.924 176.600 0.183 0.000 1.007 25 E CA 1.751 58.163 56.400 0.019 0.000 0.809 25 E CB -0.561 29.124 29.700 -0.025 0.000 0.749 25 E HN 0.675 nan 8.360 nan 0.000 0.450 26 Y N 0.582 120.919 120.300 0.062 0.000 2.224 26 Y HA -0.034 4.516 4.550 0.000 0.000 0.289 26 Y C 2.490 178.410 175.900 0.034 0.000 1.146 26 Y CA 0.298 58.430 58.100 0.053 0.000 1.182 26 Y CB -1.381 37.115 38.460 0.061 0.000 0.983 26 Y HN 0.020 nan 8.280 nan 0.000 0.524 27 A N 0.257 123.182 122.820 0.176 0.000 1.902 27 A HA -0.144 4.176 4.320 0.000 0.000 0.217 27 A C 2.409 180.029 177.584 0.060 0.000 1.181 27 A CA 1.467 53.560 52.037 0.093 0.000 0.623 27 A CB -1.137 17.895 19.000 0.054 0.000 0.818 27 A HN 0.431 nan 8.150 nan 0.000 0.443 28 L N -0.848 120.407 121.223 0.054 0.000 2.046 28 L HA -0.216 4.124 4.340 0.000 0.000 0.208 28 L C 2.651 179.519 176.870 -0.004 0.000 1.077 28 L CA 1.766 56.615 54.840 0.016 0.000 0.747 28 L CB -0.445 41.626 42.059 0.019 0.000 0.896 28 L HN 0.503 nan 8.230 nan 0.000 0.432 29 E N -0.303 119.923 120.200 0.043 0.000 2.160 29 E HA -0.243 4.107 4.350 0.000 0.000 0.195 29 E C 2.263 178.853 176.600 -0.017 0.000 0.991 29 E CA 1.661 58.066 56.400 0.009 0.000 0.810 29 E CB -0.148 29.608 29.700 0.093 0.000 0.742 29 E HN 0.284 nan 8.360 nan 0.000 0.466 30 S N -0.791 114.947 115.700 0.064 0.000 2.355 30 S HA -0.067 4.403 4.470 0.000 0.000 0.222 30 S C 1.846 176.469 174.600 0.039 0.000 1.031 30 S CA 1.146 59.415 58.200 0.115 0.000 0.993 30 S CB -0.290 62.959 63.200 0.082 0.000 0.859 30 S HN 0.352 nan 8.310 nan 0.000 0.453 31 I N 2.759 123.314 120.570 -0.025 0.000 2.264 31 I HA -0.119 4.051 4.170 0.000 0.000 0.248 31 I C 2.597 178.648 176.117 -0.111 0.000 1.111 31 I CA 1.668 62.931 61.300 -0.062 0.000 1.382 31 I CB -1.963 35.993 38.000 -0.073 0.000 1.060 31 I HN 0.523 nan 8.210 nan 0.000 0.418 32 S N 0.141 115.717 115.700 -0.208 0.000 2.537 32 S HA -0.169 4.301 4.470 0.000 0.000 0.240 32 S C 1.535 175.913 174.600 -0.371 0.000 0.981 32 S CA 0.904 58.920 58.200 -0.306 0.000 0.948 32 S CB -0.647 62.324 63.200 -0.381 0.000 0.759 32 S HN 0.521 nan 8.310 nan 0.000 0.531 33 H N 0.460 119.517 119.070 -0.022 0.000 2.652 33 H HA 0.542 5.098 4.556 0.000 0.000 0.274 33 H C 1.022 176.336 175.328 -0.024 0.000 1.021 33 H CA 0.234 56.269 56.048 -0.021 0.000 1.187 33 H CB -0.107 29.644 29.762 -0.019 0.000 1.505 33 H HN 0.551 nan 8.280 nan 0.000 0.530 34 A N 1.079 123.923 122.820 0.040 0.000 2.351 34 A HA 0.470 4.790 4.320 0.000 0.000 0.257 34 A C 1.049 178.631 177.584 -0.004 0.000 1.087 34 A CA 0.158 52.203 52.037 0.014 0.000 0.798 34 A CB 0.043 19.034 19.000 -0.017 0.000 1.033 34 A HN 0.320 nan 8.150 nan 0.000 0.488 35 G N 0.945 109.743 108.800 -0.003 0.000 2.287 35 G HA2 0.362 4.322 3.960 0.000 0.000 0.235 35 G HA3 0.362 4.322 3.960 0.000 0.000 0.235 35 G C 0.298 175.184 174.900 -0.024 0.000 1.258 35 G CA 0.314 45.408 45.100 -0.010 0.000 0.884 35 G HN 0.790 nan 8.290 nan 0.000 0.518 36 T N 1.149 115.688 114.554 -0.025 0.000 2.916 36 T HA 0.464 4.814 4.350 0.000 0.000 0.303 36 T C 0.571 175.247 174.700 -0.040 0.000 1.025 36 T CA 0.721 62.799 62.100 -0.038 0.000 1.142 36 T CB 1.155 70.003 68.868 -0.034 0.000 0.947 36 T HN 0.926 nan 8.240 nan 0.000 0.544 37 A N 3.838 126.623 122.820 -0.058 0.000 2.356 37 A HA 0.785 5.105 4.320 0.000 0.000 0.310 37 A C -0.606 176.928 177.584 -0.084 0.000 1.075 37 A CA -0.739 51.259 52.037 -0.064 0.000 0.746 37 A CB 0.853 19.814 19.000 -0.064 0.000 1.221 37 A HN 0.831 nan 8.150 nan 0.000 0.443 38 I N 1.618 122.137 120.570 -0.086 0.000 2.545 38 I HA 0.606 4.776 4.170 0.000 0.000 0.292 38 I C 0.391 176.436 176.117 -0.121 0.000 1.040 38 I CA -0.649 60.592 61.300 -0.099 0.000 1.068 38 I CB 2.615 40.575 38.000 -0.067 0.000 1.251 38 I HN 0.758 nan 8.210 nan 0.000 0.424 39 G N 6.918 115.647 108.800 -0.119 0.000 2.683 39 G HA2 0.735 4.695 3.960 0.000 0.000 0.299 39 G HA3 0.735 4.695 3.960 0.000 0.000 0.299 39 G C -1.078 173.764 174.900 -0.097 0.000 1.432 39 G CA -0.279 44.757 45.100 -0.107 0.000 0.978 39 G HN 0.432 nan 8.290 nan 0.000 0.513 40 I N 3.104 123.623 120.570 -0.086 0.000 2.436 40 I HA 0.364 4.534 4.170 0.000 0.000 0.289 40 I C -0.147 175.957 176.117 -0.023 0.000 1.010 40 I CA -0.769 60.494 61.300 -0.062 0.000 1.098 40 I CB 2.347 40.345 38.000 -0.003 0.000 1.266 40 I HN 0.254 nan 8.210 nan 0.000 0.434 41 M N 6.565 126.162 119.600 -0.005 0.000 2.061 41 M HA 0.582 5.062 4.480 0.000 0.000 0.346 41 M C -0.458 175.920 176.300 0.129 0.000 1.112 41 M CA -0.160 55.163 55.300 0.038 0.000 1.021 41 M CB 1.214 33.841 32.600 0.046 0.000 1.530 41 M HN 0.767 nan 8.290 nan 0.000 0.437 42 A N 3.535 126.381 122.820 0.043 0.000 2.301 42 A HA 0.538 4.858 4.320 0.000 0.000 0.287 42 A C 1.001 178.598 177.584 0.021 0.000 1.274 42 A CA 0.175 52.243 52.037 0.051 0.000 0.865 42 A CB 0.150 19.145 19.000 -0.009 0.000 1.324 42 A HN 0.931 nan 8.150 nan 0.000 0.508 43 S N -0.670 115.046 115.700 0.027 0.000 2.446 43 S HA -0.055 4.415 4.470 0.000 0.000 0.225 43 S C 0.457 175.104 174.600 0.079 0.000 1.016 43 S CA 1.085 59.327 58.200 0.071 0.000 0.943 43 S CB -0.178 63.059 63.200 0.060 0.000 0.786 43 S HN 0.761 nan 8.310 nan 0.000 0.508 44 D N 0.196 120.578 120.400 -0.030 0.000 2.538 44 D HA 0.479 5.119 4.640 0.000 0.000 0.231 44 D C 0.602 176.676 176.300 -0.376 0.000 1.229 44 D CA 0.027 54.009 54.000 -0.031 0.000 0.828 44 D CB 0.258 41.074 40.800 0.026 0.000 1.035 44 D HN 0.529 nan 8.370 nan 0.000 0.495 45 G N -0.374 107.916 108.800 -0.851 0.000 2.320 45 G HA2 0.380 4.340 3.960 0.000 0.000 0.297 45 G HA3 0.380 4.340 3.960 0.000 0.000 0.297 45 G C -1.854 172.693 174.900 -0.590 0.000 1.344 45 G CA -0.991 43.493 45.100 -1.026 0.000 0.851 45 G HN 0.092 nan 8.290 nan 0.000 0.567 46 I N -0.519 119.854 120.570 -0.329 0.000 2.785 46 I HA 0.675 4.845 4.170 0.000 0.000 0.302 46 I C -0.464 175.584 176.117 -0.115 0.000 1.069 46 I CA -1.349 59.871 61.300 -0.133 0.000 1.045 46 I CB 2.372 40.366 38.000 -0.011 0.000 1.236 46 I HN 0.313 nan 8.210 nan 0.000 0.429 47 V N 5.483 125.317 119.914 -0.133 0.000 2.588 47 V HA 0.492 4.612 4.120 0.000 0.000 0.304 47 V C -0.474 175.423 176.094 -0.329 0.000 1.042 47 V CA -0.538 61.608 62.300 -0.257 0.000 0.877 47 V CB 2.237 33.941 31.823 -0.198 0.000 0.996 47 V HN 0.451 nan 8.190 nan 0.000 0.425 48 L N 3.968 124.880 121.223 -0.518 0.000 2.356 48 L HA 0.903 5.243 4.340 0.000 0.000 0.277 48 L C -0.093 176.361 176.870 -0.694 0.000 0.996 48 L CA -0.499 54.078 54.840 -0.439 0.000 0.822 48 L CB 1.915 43.800 42.059 -0.290 0.000 1.256 48 L HN 0.800 nan 8.230 nan 0.000 0.413 49 A N 3.200 125.769 122.820 -0.419 0.000 2.374 49 A HA 0.941 5.261 4.320 0.000 0.000 0.305 49 A C -0.998 176.545 177.584 -0.067 0.000 1.053 49 A CA -0.367 51.536 52.037 -0.222 0.000 0.726 49 A CB 1.840 20.871 19.000 0.052 0.000 1.229 49 A HN 0.739 nan 8.150 nan 0.000 0.431 50 A N 1.467 124.282 122.820 -0.009 0.000 2.475 50 A HA 0.766 5.086 4.320 0.000 0.000 0.301 50 A C -0.732 176.859 177.584 0.012 0.000 1.059 50 A CA -0.464 51.565 52.037 -0.012 0.000 0.710 50 A CB 1.240 20.220 19.000 -0.034 0.000 1.288 50 A HN 0.840 nan 8.150 nan 0.000 0.408 51 E N 1.323 121.523 120.200 0.000 0.000 2.109 51 E HA 0.330 4.680 4.350 0.000 0.000 0.278 51 E C -0.449 176.145 176.600 -0.010 0.000 0.954 51 E CA -0.577 55.823 56.400 -0.001 0.000 0.779 51 E CB 0.603 30.301 29.700 -0.003 0.000 1.093 51 E HN 0.555 nan 8.360 nan 0.000 0.401 52 R N 3.769 124.260 120.500 -0.015 0.000 2.446 52 R HA 0.020 4.360 4.340 0.000 0.000 0.314 52 R C 0.167 176.456 176.300 -0.018 0.000 1.003 52 R CA 0.279 56.368 56.100 -0.019 0.000 1.018 52 R CB 0.445 30.726 30.300 -0.031 0.000 0.945 52 R HN 0.331 nan 8.270 nan 0.000 0.419 53 K N 2.970 123.364 120.400 -0.010 0.000 2.249 53 K HA 0.107 4.427 4.320 0.000 0.000 0.280 53 K C -0.567 176.027 176.600 -0.011 0.000 1.033 53 K CA -0.343 55.939 56.287 -0.008 0.000 0.946 53 K CB 0.743 33.243 32.500 0.000 0.000 1.005 53 K HN 0.304 nan 8.250 nan 0.000 0.469 54 V N 2.194 122.100 119.914 -0.013 0.000 3.673 54 V HA -0.264 3.856 4.120 0.000 0.000 0.512 54 V C -0.302 175.779 176.094 -0.021 0.000 0.682 54 V CA 1.236 63.526 62.300 -0.016 0.000 2.054 54 V CB -1.688 30.129 31.823 -0.011 0.000 2.469 54 V HN 1.114 nan 8.190 nan 0.000 0.511 55 T N 1.621 116.159 114.554 -0.027 0.000 2.841 55 T HA 0.897 5.247 4.350 0.000 0.000 0.296 55 T C -0.519 174.162 174.700 -0.032 0.000 1.166 55 T CA -0.133 61.946 62.100 -0.035 0.000 1.007 55 T CB 2.322 71.158 68.868 -0.054 0.000 1.253 55 T HN 1.750 nan 8.240 nan 0.000 0.511 56 S N -1.196 114.483 115.700 -0.034 0.000 2.671 56 S HA 0.538 5.008 4.470 0.000 0.000 0.277 56 S C 0.967 175.549 174.600 -0.030 0.000 1.165 56 S CA -0.158 58.026 58.200 -0.027 0.000 0.822 56 S CB 1.247 64.436 63.200 -0.018 0.000 1.150 56 S HN 0.779 nan 8.310 nan 0.000 0.479 57 T N 2.263 116.804 114.554 -0.022 0.000 2.777 57 T HA -0.025 4.325 4.350 0.000 0.000 0.266 57 T C 1.496 176.189 174.700 -0.012 0.000 1.040 57 T CA 1.349 63.439 62.100 -0.017 0.000 1.141 57 T CB -0.312 68.551 68.868 -0.008 0.000 0.868 57 T HN 0.386 nan 8.240 nan 0.000 0.444 58 L N 0.355 121.572 121.223 -0.009 0.000 2.313 58 L HA 0.268 4.608 4.340 0.000 0.000 0.214 58 L C 0.792 177.659 176.870 -0.005 0.000 1.119 58 L CA 0.218 55.055 54.840 -0.004 0.000 0.809 58 L CB -1.396 40.662 42.059 -0.003 0.000 0.933 58 L HN 0.275 nan 8.230 nan 0.000 0.449 59 L N 1.378 122.594 121.223 -0.012 0.000 2.615 59 L HA -0.008 4.332 4.340 0.000 0.000 0.271 59 L C 0.547 177.411 176.870 -0.009 0.000 1.183 59 L CA 0.119 54.952 54.840 -0.012 0.000 0.933 59 L CB -0.232 41.815 42.059 -0.020 0.000 1.199 59 L HN 0.099 nan 8.230 nan 0.000 0.487 60 E N 3.585 123.785 120.200 -0.001 0.000 2.328 60 E HA -0.021 4.330 4.350 0.000 0.000 0.265 60 E C 0.525 177.128 176.600 0.005 0.000 1.057 60 E CA 0.659 57.063 56.400 0.007 0.000 0.916 60 E CB 0.716 30.423 29.700 0.011 0.000 0.993 60 E HN 0.749 nan 8.360 nan 0.000 0.446 61 Q N 3.130 122.936 119.800 0.009 0.000 2.297 61 Q HA -0.062 4.278 4.340 0.000 0.000 0.203 61 Q C 0.062 176.079 176.000 0.028 0.000 0.931 61 Q CA 0.642 56.451 55.803 0.009 0.000 0.885 61 Q CB 0.344 29.082 28.738 0.000 0.000 0.991 61 Q HN 0.582 nan 8.270 nan 0.000 0.498 62 D N 1.216 121.640 120.400 0.040 0.000 2.404 62 D HA -0.024 4.616 4.640 0.000 0.000 0.256 62 D C -0.126 176.192 176.300 0.030 0.000 1.189 62 D CA 0.367 54.393 54.000 0.044 0.000 0.965 62 D CB -0.322 40.504 40.800 0.044 0.000 0.901 62 D HN 0.062 nan 8.370 nan 0.000 0.517 63 S N -0.636 115.066 115.700 0.003 0.000 3.661 63 S HA -0.232 4.238 4.470 0.000 0.000 0.856 63 S C 0.040 174.617 174.600 -0.038 0.000 1.259 63 S CA 0.759 58.954 58.200 -0.009 0.000 0.753 63 S CB 0.037 63.232 63.200 -0.010 0.000 0.736 63 S HN 0.324 nan 8.310 nan 0.000 0.290 64 T N 3.388 117.901 114.554 -0.069 0.000 3.477 64 T HA 0.256 4.606 4.350 0.000 0.000 0.277 64 T C 0.589 175.148 174.700 -0.236 0.000 1.090 64 T CA -0.014 61.974 62.100 -0.187 0.000 1.635 64 T CB 0.528 69.248 68.868 -0.247 0.000 0.817 64 T HN 0.751 nan 8.240 nan 0.000 0.609 65 E N 0.795 120.926 120.200 -0.115 0.000 2.489 65 E HA 0.179 4.529 4.350 0.000 0.000 0.193 65 E C 1.112 177.731 176.600 0.032 0.000 1.057 65 E CA 0.139 56.540 56.400 0.003 0.000 0.866 65 E CB 0.249 29.964 29.700 0.025 0.000 0.916 65 E HN 0.382 nan 8.360 nan 0.000 0.500 66 K N -0.314 120.015 120.400 -0.118 0.000 2.598 66 K HA 0.207 4.527 4.320 0.000 0.000 0.214 66 K C -0.568 175.998 176.600 -0.056 0.000 1.575 66 K CA -0.293 55.991 56.287 -0.004 0.000 1.042 66 K CB 0.945 33.437 32.500 -0.013 0.000 1.338 66 K HN -0.051 nan 8.250 nan 0.000 0.590 67 L N 1.967 123.012 121.223 -0.297 0.000 2.298 67 L HA 0.398 4.738 4.340 0.000 0.000 0.284 67 L C -1.284 175.348 176.870 -0.397 0.000 1.013 67 L CA -0.449 54.258 54.840 -0.221 0.000 0.824 67 L CB 0.580 42.539 42.059 -0.168 0.000 1.221 67 L HN 0.013 nan 8.230 nan 0.000 0.418 68 Y N 2.011 122.298 120.300 -0.022 0.000 2.409 68 Y HA 0.449 4.999 4.550 0.000 0.000 0.343 68 Y C 0.218 176.095 175.900 -0.039 0.000 0.973 68 Y CA -0.906 57.181 58.100 -0.022 0.000 1.064 68 Y CB 1.897 40.346 38.460 -0.018 0.000 1.207 68 Y HN 0.377 nan 8.280 nan 0.000 0.452 69 K N 3.350 123.814 120.400 0.106 0.000 2.312 69 K HA 0.330 4.650 4.320 0.000 0.000 0.287 69 K C -0.125 176.504 176.600 0.049 0.000 1.062 69 K CA -0.040 56.276 56.287 0.049 0.000 0.934 69 K CB 0.465 32.979 32.500 0.024 0.000 1.027 69 K HN 0.877 nan 8.250 nan 0.000 0.478 70 L N 2.739 123.975 121.223 0.020 0.000 2.286 70 L HA 0.179 4.519 4.340 0.000 0.000 0.203 70 L C 1.133 178.002 176.870 -0.002 0.000 1.068 70 L CA 0.300 55.138 54.840 -0.004 0.000 0.811 70 L CB -0.017 42.023 42.059 -0.031 0.000 0.989 70 L HN 0.753 nan 8.230 nan 0.000 0.467 71 N N -1.662 117.040 118.700 0.004 0.000 3.278 71 N HA 0.095 4.835 4.740 0.000 0.000 0.307 71 N C -0.480 175.041 175.510 0.017 0.000 1.551 71 N CA -0.594 52.460 53.050 0.007 0.000 0.794 71 N CB 1.753 40.237 38.487 -0.006 0.000 1.770 71 N HN -0.206 nan 8.380 nan 0.000 0.612 72 D N 0.045 120.461 120.400 0.026 0.000 2.323 72 D HA 0.064 4.704 4.640 0.000 0.000 0.209 72 D C 0.281 176.605 176.300 0.040 0.000 0.973 72 D CA 1.109 55.127 54.000 0.031 0.000 0.874 72 D CB 0.368 41.195 40.800 0.046 0.000 0.930 72 D HN 0.364 nan 8.370 nan 0.000 0.521 73 K N -0.440 119.994 120.400 0.056 0.000 2.438 73 K HA 0.254 4.574 4.320 0.000 0.000 0.206 73 K C -0.021 176.637 176.600 0.098 0.000 1.081 73 K CA -0.043 56.302 56.287 0.098 0.000 1.053 73 K CB 1.869 34.455 32.500 0.143 0.000 0.908 73 K HN -0.024 nan 8.250 nan 0.000 0.556 74 I N 0.683 121.287 120.570 0.057 0.000 2.608 74 I HA 0.423 4.593 4.170 0.000 0.000 0.295 74 I C -0.928 175.216 176.117 0.044 0.000 1.049 74 I CA -0.774 60.563 61.300 0.061 0.000 1.063 74 I CB 2.230 40.249 38.000 0.030 0.000 1.248 74 I HN -0.108 nan 8.210 nan 0.000 0.424 75 A N 4.614 127.467 122.820 0.055 0.000 2.587 75 A HA 0.945 5.265 4.320 0.000 0.000 0.293 75 A C -1.213 176.382 177.584 0.017 0.000 1.087 75 A CA -0.677 51.375 52.037 0.025 0.000 0.692 75 A CB 1.889 20.891 19.000 0.003 0.000 1.291 75 A HN 0.772 nan 8.150 nan 0.000 0.407 76 V N -2.169 117.737 119.914 -0.012 0.000 3.040 76 V HA 0.985 5.106 4.120 0.000 0.000 0.312 76 V C -0.051 176.062 176.094 0.032 0.000 1.115 76 V CA -0.454 61.806 62.300 -0.067 0.000 0.998 76 V CB 1.362 33.007 31.823 -0.296 0.000 1.042 76 V HN 2.098 nan 8.190 nan 0.000 0.433 77 A N 2.429 125.267 122.820 0.031 0.000 2.318 77 A HA 0.881 5.201 4.320 0.000 0.000 0.324 77 A C -0.555 177.098 177.584 0.115 0.000 1.170 77 A CA -0.683 51.382 52.037 0.047 0.000 0.810 77 A CB 1.491 20.474 19.000 -0.029 0.000 1.198 77 A HN 1.289 nan 8.150 nan 0.000 0.484 78 V N 0.924 120.920 119.914 0.136 0.000 2.612 78 V HA 0.780 4.900 4.120 0.000 0.000 0.301 78 V C 0.410 176.477 176.094 -0.044 0.000 1.046 78 V CA -0.110 62.221 62.300 0.052 0.000 0.946 78 V CB 1.548 33.462 31.823 0.153 0.000 1.003 78 V HN 1.299 nan 8.190 nan 0.000 0.459 79 A N 2.706 125.439 122.820 -0.146 0.000 2.499 79 A HA 0.919 5.239 4.320 0.000 0.000 0.280 79 A C 0.109 177.609 177.584 -0.141 0.000 1.135 79 A CA 0.261 52.230 52.037 -0.113 0.000 0.744 79 A CB 1.046 19.980 19.000 -0.110 0.000 1.213 79 A HN 1.864 nan 8.150 nan 0.000 0.434 80 G N 0.715 109.462 108.800 -0.088 0.000 2.260 80 G HA2 0.279 4.239 3.960 0.000 0.000 0.250 80 G HA3 0.279 4.239 3.960 0.000 0.000 0.250 80 G C -1.213 173.658 174.900 -0.048 0.000 1.340 80 G CA -0.932 44.123 45.100 -0.075 0.000 1.056 80 G HN 0.886 nan 8.290 nan 0.000 0.471 81 L N 2.412 123.610 121.223 -0.042 0.000 2.530 81 L HA 0.204 4.544 4.340 0.000 0.000 0.273 81 L C 2.223 179.083 176.870 -0.016 0.000 1.141 81 L CA 1.128 55.958 54.840 -0.016 0.000 0.905 81 L CB -0.386 41.670 42.059 -0.004 0.000 1.202 81 L HN 0.782 nan 8.230 nan 0.000 0.473 82 T N 2.518 117.078 114.554 0.009 0.000 2.720 82 T HA -0.218 4.133 4.350 0.000 0.000 0.268 82 T C 1.923 176.630 174.700 0.011 0.000 1.037 82 T CA 1.705 63.824 62.100 0.031 0.000 1.144 82 T CB 0.182 69.095 68.868 0.075 0.000 0.864 82 T HN 0.745 nan 8.240 nan 0.000 0.444 83 A N 2.140 124.972 122.820 0.019 0.000 1.883 83 A HA -0.193 4.127 4.320 0.000 0.000 0.217 83 A C 2.117 179.723 177.584 0.036 0.000 1.186 83 A CA 2.026 54.077 52.037 0.023 0.000 0.624 83 A CB -0.820 18.195 19.000 0.024 0.000 0.822 83 A HN 0.382 nan 8.150 nan 0.000 0.444 84 D N 0.002 120.435 120.400 0.056 0.000 2.117 84 D HA -0.036 4.604 4.640 0.000 0.000 0.197 84 D C 2.234 178.584 176.300 0.084 0.000 0.987 84 D CA 1.524 55.617 54.000 0.155 0.000 0.829 84 D CB -0.502 40.404 40.800 0.178 0.000 0.961 84 D HN 0.433 nan 8.370 nan 0.000 0.460 85 A N 1.272 124.085 122.820 -0.012 0.000 1.859 85 A HA -0.269 4.051 4.320 0.000 0.000 0.217 85 A C 2.052 179.608 177.584 -0.046 0.000 1.198 85 A CA 1.843 53.868 52.037 -0.020 0.000 0.629 85 A CB -0.706 18.250 19.000 -0.074 0.000 0.830 85 A HN 0.234 nan 8.150 nan 0.000 0.446 86 E N -0.401 119.721 120.200 -0.130 0.000 2.097 86 E HA -0.210 4.140 4.350 0.000 0.000 0.196 86 E C 1.980 178.529 176.600 -0.086 0.000 1.000 86 E CA 1.316 57.615 56.400 -0.168 0.000 0.804 86 E CB -0.408 29.224 29.700 -0.113 0.000 0.740 86 E HN 0.563 nan 8.360 nan 0.000 0.454 87 I N 1.224 121.783 120.570 -0.018 0.000 2.151 87 I HA -0.285 3.885 4.170 0.000 0.000 0.243 87 I C 2.522 178.595 176.117 -0.074 0.000 1.080 87 I CA 1.424 62.730 61.300 0.011 0.000 1.339 87 I CB -1.210 36.876 38.000 0.143 0.000 1.039 87 I HN 0.164 nan 8.210 nan 0.000 0.409 88 L N -0.098 121.028 121.223 -0.161 0.000 2.027 88 L HA -0.200 4.140 4.340 0.000 0.000 0.206 88 L C 2.649 179.418 176.870 -0.170 0.000 1.074 88 L CA 0.987 55.693 54.840 -0.225 0.000 0.745 88 L CB -0.467 41.467 42.059 -0.209 0.000 0.898 88 L HN 0.146 nan 8.230 nan 0.000 0.433 89 I N 0.474 120.944 120.570 -0.166 0.000 2.087 89 I HA -0.384 3.786 4.170 0.000 0.000 0.240 89 I C 2.370 178.402 176.117 -0.142 0.000 1.054 89 I CA 2.189 63.353 61.300 -0.227 0.000 1.311 89 I CB -1.132 36.692 38.000 -0.294 0.000 1.024 89 I HN 0.432 nan 8.210 nan 0.000 0.402 90 N N 0.969 119.608 118.700 -0.101 0.000 2.061 90 N HA -0.232 4.508 4.740 0.000 0.000 0.193 90 N C 1.865 177.355 175.510 -0.032 0.000 1.030 90 N CA 2.934 55.954 53.050 -0.051 0.000 0.856 90 N CB -0.300 38.170 38.487 -0.029 0.000 1.023 90 N HN 0.517 nan 8.380 nan 0.000 0.424 91 T N -2.606 111.924 114.554 -0.039 0.000 2.788 91 T HA -0.029 4.321 4.350 0.000 0.000 0.268 91 T C 1.913 176.614 174.700 0.001 0.000 1.044 91 T CA 1.445 63.535 62.100 -0.017 0.000 1.139 91 T CB -0.783 68.067 68.868 -0.030 0.000 0.867 91 T HN 0.281 nan 8.240 nan 0.000 0.454 92 A N 2.187 124.986 122.820 -0.035 0.000 1.877 92 A HA -0.038 4.282 4.320 0.000 0.000 0.216 92 A C 2.615 180.203 177.584 0.007 0.000 1.186 92 A CA 1.561 53.590 52.037 -0.013 0.000 0.620 92 A CB -0.739 18.200 19.000 -0.101 0.000 0.822 92 A HN 0.587 nan 8.150 nan 0.000 0.443 93 R N -0.575 119.914 120.500 -0.018 0.000 2.103 93 R HA -0.144 4.196 4.340 0.000 0.000 0.242 93 R C 1.955 178.270 176.300 0.025 0.000 1.142 93 R CA 1.527 57.625 56.100 -0.004 0.000 0.960 93 R CB -0.532 29.765 30.300 -0.005 0.000 0.858 93 R HN 0.459 nan 8.270 nan 0.000 0.439 94 I N 0.217 120.811 120.570 0.040 0.000 2.142 94 I HA -0.277 3.893 4.170 0.000 0.000 0.240 94 I C 2.430 178.616 176.117 0.115 0.000 1.078 94 I CA 1.658 62.994 61.300 0.060 0.000 1.343 94 I CB -1.553 36.477 38.000 0.050 0.000 1.046 94 I HN 0.231 nan 8.210 nan 0.000 0.405 95 H N 1.756 120.826 119.070 -0.000 0.000 2.357 95 H HA -0.179 4.377 4.556 0.000 0.000 0.296 95 H C 2.103 177.458 175.328 0.045 0.000 1.108 95 H CA 2.070 58.127 56.048 0.014 0.000 1.273 95 H CB -0.202 29.548 29.762 -0.020 0.000 1.367 95 H HN 0.289 nan 8.280 nan 0.000 0.498 96 A N 0.469 123.257 122.820 -0.053 0.000 1.933 96 A HA -0.167 4.153 4.320 0.000 0.000 0.218 96 A C 2.322 179.925 177.584 0.031 0.000 1.175 96 A CA 1.652 53.627 52.037 -0.104 0.000 0.628 96 A CB -0.288 18.662 19.000 -0.083 0.000 0.814 96 A HN 0.487 nan 8.150 nan 0.000 0.444 97 Q N -0.060 119.771 119.800 0.052 0.000 2.230 97 Q HA -0.062 4.278 4.340 0.000 0.000 0.202 97 Q C 1.528 177.573 176.000 0.074 0.000 0.963 97 Q CA 0.931 56.770 55.803 0.061 0.000 0.866 97 Q CB -0.418 28.347 28.738 0.044 0.000 0.931 97 Q HN 0.656 nan 8.270 nan 0.000 0.452 98 N N -0.019 118.746 118.700 0.108 0.000 2.171 98 N HA -0.132 4.608 4.740 0.000 0.000 0.184 98 N C 1.683 177.250 175.510 0.096 0.000 1.021 98 N CA 0.727 53.834 53.050 0.095 0.000 0.854 98 N CB -0.352 38.217 38.487 0.137 0.000 0.994 98 N HN 0.265 nan 8.380 nan 0.000 0.426 99 Y N 1.622 121.953 120.300 0.052 0.000 2.097 99 Y HA -0.184 4.366 4.550 0.000 0.000 0.282 99 Y C 2.322 178.274 175.900 0.087 0.000 1.152 99 Y CA 1.233 59.389 58.100 0.094 0.000 1.136 99 Y CB -0.482 37.996 38.460 0.031 0.000 0.975 99 Y HN -0.031 nan 8.280 nan 0.000 0.498 100 L N 1.054 122.398 121.223 0.202 0.000 2.079 100 L HA -0.199 4.141 4.340 0.000 0.000 0.210 100 L C 2.310 179.185 176.870 0.008 0.000 1.081 100 L CA 2.038 56.948 54.840 0.116 0.000 0.752 100 L CB -0.809 41.315 42.059 0.107 0.000 0.896 100 L HN 0.220 nan 8.230 nan 0.000 0.433 101 K N -1.858 118.530 120.400 -0.019 0.000 2.217 101 K HA -0.093 4.227 4.320 0.000 0.000 0.202 101 K C 1.673 178.188 176.600 -0.142 0.000 1.051 101 K CA 1.456 57.709 56.287 -0.057 0.000 0.952 101 K CB 0.063 32.540 32.500 -0.038 0.000 0.736 101 K HN 0.392 nan 8.250 nan 0.000 0.453 102 T N -0.621 113.776 114.554 -0.261 0.000 2.939 102 T HA -0.022 4.328 4.350 0.000 0.000 0.254 102 T C 0.886 175.226 174.700 -0.599 0.000 1.041 102 T CA 0.923 62.724 62.100 -0.497 0.000 1.142 102 T CB -0.084 68.315 68.868 -0.783 0.000 0.874 102 T HN 0.205 nan 8.240 nan 0.000 0.452 103 Y N 0.614 120.747 120.300 -0.278 0.000 2.442 103 Y HA 0.398 4.948 4.550 0.000 0.000 0.250 103 Y C 1.222 177.041 175.900 -0.134 0.000 1.113 103 Y CA -0.903 57.044 58.100 -0.255 0.000 1.273 103 Y CB 0.079 38.262 38.460 -0.462 0.000 1.138 103 Y HN 0.049 nan 8.280 nan 0.000 0.522 104 N N 1.270 119.984 118.700 0.023 0.000 2.776 104 N HA -0.204 4.536 4.740 0.000 0.000 0.250 104 N C -0.926 174.629 175.510 0.075 0.000 1.112 104 N CA 1.080 54.153 53.050 0.039 0.000 0.733 104 N CB -1.059 37.443 38.487 0.025 0.000 1.097 104 N HN 0.534 nan 8.380 nan 0.000 0.558 105 E N -0.019 120.255 120.200 0.123 0.000 2.314 105 E HA 0.240 4.590 4.350 0.000 0.000 0.272 105 E C -1.134 175.618 176.600 0.254 0.000 0.884 105 E CA -0.831 55.665 56.400 0.160 0.000 0.753 105 E CB 1.309 31.104 29.700 0.158 0.000 1.213 105 E HN 0.019 nan 8.360 nan 0.000 0.432 106 D N 1.848 122.348 120.400 0.166 0.000 2.443 106 D HA 0.046 4.686 4.640 0.000 0.000 0.239 106 D C 0.117 176.466 176.300 0.083 0.000 1.136 106 D CA 0.196 54.273 54.000 0.127 0.000 0.879 106 D CB 0.787 41.624 40.800 0.061 0.000 1.195 106 D HN 0.382 nan 8.370 nan 0.000 0.443 107 I N 2.894 123.427 120.570 -0.061 0.000 2.668 107 I HA 0.016 4.186 4.170 0.000 0.000 0.285 107 I C -2.107 173.751 176.117 -0.433 0.000 1.168 107 I CA -1.290 59.664 61.300 -0.576 0.000 1.424 107 I CB 0.625 38.268 38.000 -0.595 0.000 1.377 107 I HN 0.049 nan 8.210 nan 0.000 0.560 108 P HA -0.026 nan 4.420 nan 0.000 0.265 108 P C 0.896 178.035 177.300 -0.269 0.000 1.193 108 P CA -0.238 62.699 63.100 -0.273 0.000 0.765 108 P CB 0.803 32.368 31.700 -0.226 0.000 0.823 109 V N 3.211 123.025 119.914 -0.165 0.000 2.278 109 V HA -0.294 3.826 4.120 0.000 0.000 0.251 109 V C 2.163 178.050 176.094 -0.345 0.000 1.062 109 V CA 2.290 64.489 62.300 -0.168 0.000 1.038 109 V CB -1.033 30.797 31.823 0.011 0.000 0.646 109 V HN 0.710 nan 8.190 nan 0.000 0.447 110 E N -0.097 119.911 120.200 -0.320 0.000 2.077 110 E HA -0.216 4.134 4.350 0.000 0.000 0.193 110 E C 2.214 178.530 176.600 -0.474 0.000 0.989 110 E CA 1.474 57.551 56.400 -0.539 0.000 0.800 110 E CB -0.192 29.340 29.700 -0.280 0.000 0.746 110 E HN 0.612 nan 8.360 nan 0.000 0.452 111 I N 1.157 121.530 120.570 -0.329 0.000 2.194 111 I HA -0.305 3.865 4.170 0.000 0.000 0.246 111 I C 2.599 178.547 176.117 -0.281 0.000 1.093 111 I CA 1.017 62.152 61.300 -0.274 0.000 1.355 111 I CB -0.182 37.628 38.000 -0.316 0.000 1.046 111 I HN 0.288 nan 8.210 nan 0.000 0.413 112 L N -0.119 120.872 121.223 -0.388 0.000 2.027 112 L HA -0.174 4.167 4.340 0.000 0.000 0.206 112 L C 2.491 179.130 176.870 -0.385 0.000 1.074 112 L CA 1.268 55.906 54.840 -0.336 0.000 0.745 112 L CB -0.127 41.720 42.059 -0.353 0.000 0.898 112 L HN -0.046 nan 8.230 nan 0.000 0.433 113 V N 0.361 119.866 119.914 -0.682 0.000 2.407 113 V HA -0.297 3.823 4.120 0.000 0.000 0.248 113 V C 2.770 178.323 176.094 -0.902 0.000 1.055 113 V CA 2.202 63.877 62.300 -1.041 0.000 1.049 113 V CB -0.810 30.098 31.823 -1.525 0.000 0.662 113 V HN 0.521 nan 8.190 nan 0.000 0.455 114 R N -0.052 119.961 120.500 -0.812 0.000 2.092 114 R HA -0.195 4.145 4.340 0.000 0.000 0.231 114 R C 2.431 178.569 176.300 -0.270 0.000 1.119 114 R CA 1.765 57.500 56.100 -0.608 0.000 0.970 114 R CB -0.137 29.968 30.300 -0.325 0.000 0.864 114 R HN 0.404 nan 8.270 nan 0.000 0.440 115 R N 0.644 121.034 120.500 -0.185 0.000 2.062 115 R HA -0.052 4.288 4.340 0.000 0.000 0.231 115 R C 2.290 178.529 176.300 -0.101 0.000 1.136 115 R CA 1.317 57.351 56.100 -0.109 0.000 0.948 115 R CB -0.678 29.562 30.300 -0.099 0.000 0.845 115 R HN 0.281 nan 8.270 nan 0.000 0.430 116 L N 0.064 121.221 121.223 -0.111 0.000 2.042 116 L HA -0.195 4.145 4.340 0.000 0.000 0.210 116 L C 2.013 178.862 176.870 -0.035 0.000 1.076 116 L CA 1.788 56.583 54.840 -0.075 0.000 0.749 116 L CB -0.223 41.801 42.059 -0.059 0.000 0.893 116 L HN 0.313 nan 8.230 nan 0.000 0.432 117 S N -0.483 115.176 115.700 -0.068 0.000 2.368 117 S HA -0.186 4.284 4.470 0.000 0.000 0.224 117 S C 1.467 176.101 174.600 0.056 0.000 1.029 117 S CA 1.304 59.519 58.200 0.025 0.000 0.988 117 S CB -0.316 62.890 63.200 0.009 0.000 0.838 117 S HN 0.489 nan 8.310 nan 0.000 0.462 118 D N 1.471 121.884 120.400 0.021 0.000 2.117 118 D HA -0.053 4.587 4.640 0.000 0.000 0.197 118 D C 1.905 178.254 176.300 0.082 0.000 0.987 118 D CA 0.687 54.718 54.000 0.052 0.000 0.829 118 D CB -0.267 40.547 40.800 0.025 0.000 0.961 118 D HN 0.237 nan 8.370 nan 0.000 0.460 119 I N 1.277 121.886 120.570 0.065 0.000 2.163 119 I HA -0.256 3.915 4.170 0.000 0.000 0.243 119 I C 2.184 178.439 176.117 0.230 0.000 1.085 119 I CA 1.273 62.652 61.300 0.131 0.000 1.347 119 I CB -0.775 37.245 38.000 0.035 0.000 1.044 119 I HN 0.060 nan 8.210 nan 0.000 0.408 120 K N 0.128 120.605 120.400 0.128 0.000 2.032 120 K HA -0.232 4.088 4.320 0.000 0.000 0.209 120 K C 2.122 178.847 176.600 0.209 0.000 1.048 120 K CA 1.187 57.584 56.287 0.184 0.000 0.927 120 K CB -0.310 32.258 32.500 0.114 0.000 0.712 120 K HN 0.274 nan 8.250 nan 0.000 0.441 121 Q N 0.833 120.717 119.800 0.140 0.000 2.152 121 Q HA -0.169 4.171 4.340 0.000 0.000 0.206 121 Q C 2.011 178.036 176.000 0.042 0.000 0.985 121 Q CA 2.116 57.973 55.803 0.090 0.000 0.863 121 Q CB -0.445 28.342 28.738 0.081 0.000 0.904 121 Q HN 0.431 nan 8.270 nan 0.000 0.422 122 G N -0.473 108.371 108.800 0.073 0.000 2.459 122 G HA2 -0.273 3.687 3.960 0.000 0.000 0.217 122 G HA3 -0.273 3.687 3.960 0.000 0.000 0.217 122 G C 0.940 175.653 174.900 -0.312 0.000 1.183 122 G CA 0.838 45.858 45.100 -0.132 0.000 0.776 122 G HN 0.428 nan 8.290 nan 0.000 0.552 123 Y N 1.167 121.398 120.300 -0.115 0.000 2.736 123 Y HA 0.007 4.557 4.550 0.000 0.000 0.298 123 Y C 2.893 178.707 175.900 -0.143 0.000 1.156 123 Y CA 1.225 59.260 58.100 -0.108 0.000 1.384 123 Y CB -0.243 38.205 38.460 -0.019 0.000 0.976 123 Y HN 0.138 nan 8.280 nan 0.000 0.556 124 T N -1.711 112.815 114.554 -0.047 0.000 3.037 124 T HA -0.045 4.305 4.350 0.000 0.000 0.252 124 T C 1.670 176.262 174.700 -0.180 0.000 1.073 124 T CA 0.674 62.721 62.100 -0.088 0.000 1.091 124 T CB 0.208 69.048 68.868 -0.047 0.000 0.935 124 T HN 0.342 nan 8.240 nan 0.000 0.488 125 Q N 0.055 119.693 119.800 -0.271 0.000 2.245 125 Q HA 0.117 4.457 4.340 0.000 0.000 0.236 125 Q C -0.490 175.418 176.000 -0.153 0.000 0.842 125 Q CA -0.056 55.618 55.803 -0.215 0.000 0.945 125 Q CB 0.583 29.249 28.738 -0.120 0.000 1.122 125 Q HN 0.732 nan 8.270 nan 0.000 0.506 126 H N -5.233 113.794 119.070 -0.072 0.000 3.003 126 H HA 0.548 5.104 4.556 0.000 0.000 0.327 126 H C 0.257 175.508 175.328 -0.128 0.000 1.353 126 H CA -0.319 55.680 56.048 -0.083 0.000 1.142 126 H CB 0.745 30.466 29.762 -0.069 0.000 1.864 126 H HN 0.008 nan 8.280 nan 0.000 0.529 127 G N -0.713 108.140 108.800 0.088 0.000 2.194 127 G HA2 0.061 4.021 3.960 0.000 0.000 0.236 127 G HA3 0.061 4.021 3.960 0.000 0.000 0.236 127 G C 1.330 176.203 174.900 -0.045 0.000 0.987 127 G CA 0.783 45.879 45.100 -0.007 0.000 0.635 127 G HN 2.006 nan 8.290 nan 0.000 0.520 128 G N -0.408 108.371 108.800 -0.035 0.000 2.269 128 G HA2 -0.232 3.728 3.960 0.000 0.000 0.277 128 G HA3 -0.232 3.728 3.960 0.000 0.000 0.277 128 G C 0.419 175.304 174.900 -0.025 0.000 1.008 128 G CA 1.179 46.264 45.100 -0.025 0.000 0.774 128 G HN 1.341 nan 8.290 nan 0.000 0.511 129 L N -0.847 120.351 121.223 -0.041 0.000 2.332 129 L HA 0.613 4.953 4.340 0.000 0.000 0.269 129 L C 1.312 178.198 176.870 0.026 0.000 1.016 129 L CA -1.414 53.423 54.840 -0.005 0.000 0.809 129 L CB 1.160 43.223 42.059 0.007 0.000 1.280 129 L HN 0.416 nan 8.230 nan 0.000 0.447 130 R N 0.632 121.138 120.500 0.010 0.000 2.582 130 R HA 0.450 4.790 4.340 0.000 0.000 0.271 130 R C -2.649 173.623 176.300 -0.046 0.000 1.078 130 R CA -1.367 54.725 56.100 -0.014 0.000 1.127 130 R CB -0.093 30.185 30.300 -0.038 0.000 1.038 130 R HN 0.219 nan 8.270 nan 0.000 0.500 131 P HA 0.106 nan 4.420 nan 0.000 0.276 131 P C -1.001 176.185 177.300 -0.190 0.000 1.261 131 P CA -0.437 62.627 63.100 -0.059 0.000 0.800 131 P CB 0.328 32.048 31.700 0.033 0.000 1.066 132 F N -0.231 119.618 119.950 -0.167 0.000 2.445 132 F HA 0.320 4.847 4.527 0.000 0.000 0.359 132 F C 1.714 177.440 175.800 -0.124 0.000 1.101 132 F CA 0.121 58.017 58.000 -0.174 0.000 1.177 132 F CB -0.135 38.735 39.000 -0.218 0.000 1.110 132 F HN 0.248 nan 8.300 nan 0.000 0.522 133 G N 3.748 112.576 108.800 0.046 0.000 3.102 133 G HA2 0.421 4.381 3.960 0.000 0.000 0.264 133 G HA3 0.421 4.381 3.960 0.000 0.000 0.264 133 G C -0.679 174.188 174.900 -0.055 0.000 0.788 133 G CA -0.049 45.052 45.100 0.002 0.000 2.029 133 G HN 0.448 nan 8.290 nan 0.000 0.608 134 V N -0.042 119.806 119.914 -0.110 0.000 2.971 134 V HA 0.650 4.770 4.120 0.000 0.000 0.309 134 V C -0.360 175.514 176.094 -0.366 0.000 1.130 134 V CA -0.797 61.319 62.300 -0.307 0.000 0.964 134 V CB 2.479 34.000 31.823 -0.504 0.000 1.029 134 V HN 0.346 nan 8.190 nan 0.000 0.427 135 S N 2.381 117.812 115.700 -0.449 0.000 2.538 135 S HA 0.805 5.276 4.470 0.000 0.000 0.288 135 S C -1.203 173.127 174.600 -0.450 0.000 1.108 135 S CA -0.364 57.646 58.200 -0.316 0.000 0.971 135 S CB 1.304 64.411 63.200 -0.154 0.000 1.041 135 S HN 0.470 nan 8.310 nan 0.000 0.483 136 F N 1.893 121.765 119.950 -0.129 0.000 2.522 136 F HA 0.613 5.140 4.527 0.000 0.000 0.324 136 F C 0.040 175.685 175.800 -0.259 0.000 1.077 136 F CA -0.925 56.884 58.000 -0.318 0.000 0.944 136 F CB 1.298 39.867 39.000 -0.719 0.000 1.175 136 F HN 0.276 nan 8.300 nan 0.000 0.468 137 I N 3.306 123.853 120.570 -0.038 0.000 2.411 137 I HA 0.237 4.407 4.170 0.000 0.000 0.284 137 I C -1.317 174.795 176.117 -0.007 0.000 1.012 137 I CA -0.736 60.584 61.300 0.032 0.000 1.119 137 I CB 1.114 39.111 38.000 -0.004 0.000 1.261 137 I HN 0.461 nan 8.210 nan 0.000 0.448 138 Y N 4.819 125.217 120.300 0.164 0.000 2.320 138 Y HA 0.612 5.162 4.550 0.000 0.000 0.334 138 Y C 0.490 176.473 175.900 0.139 0.000 1.055 138 Y CA -0.841 57.331 58.100 0.120 0.000 1.143 138 Y CB 1.506 40.035 38.460 0.115 0.000 1.193 138 Y HN 0.555 nan 8.280 nan 0.000 0.477 139 A N 2.667 125.623 122.820 0.227 0.000 2.310 139 A HA 0.841 5.161 4.320 0.000 0.000 0.304 139 A C -0.011 177.684 177.584 0.185 0.000 1.231 139 A CA -0.087 52.053 52.037 0.172 0.000 0.799 139 A CB 0.294 19.339 19.000 0.075 0.000 1.162 139 A HN 0.905 nan 8.150 nan 0.000 0.486 140 G N 0.033 108.970 108.800 0.228 0.000 2.708 140 G HA2 0.579 4.540 3.960 0.000 0.000 0.289 140 G HA3 0.579 4.540 3.960 0.000 0.000 0.289 140 G C -1.973 173.090 174.900 0.272 0.000 1.416 140 G CA -0.523 44.706 45.100 0.215 0.000 0.829 140 G HN 0.982 nan 8.290 nan 0.000 0.480 141 Y N 0.953 121.297 120.300 0.075 0.000 2.421 141 Y HA 0.570 5.120 4.550 0.000 0.000 0.339 141 Y C -1.339 174.534 175.900 -0.045 0.000 0.996 141 Y CA -0.863 57.224 58.100 -0.021 0.000 1.046 141 Y CB 2.152 40.541 38.460 -0.119 0.000 1.226 141 Y HN 0.879 nan 8.280 nan 0.000 0.445 142 D N 2.068 121.941 120.400 -0.878 0.000 2.570 142 D HA 0.182 4.822 4.640 0.000 0.000 0.244 142 D C -0.722 175.108 176.300 -0.782 0.000 1.178 142 D CA -0.696 52.949 54.000 -0.591 0.000 0.881 142 D CB 1.148 41.801 40.800 -0.245 0.000 1.453 142 D HN 0.466 nan 8.370 nan 0.000 0.447 143 D N -0.337 119.837 120.400 -0.376 0.000 2.344 143 D HA -0.049 4.591 4.640 0.000 0.000 0.242 143 D C 0.662 176.827 176.300 -0.226 0.000 1.159 143 D CA -0.097 53.753 54.000 -0.250 0.000 0.859 143 D CB 0.010 40.758 40.800 -0.088 0.000 0.925 143 D HN 0.494 nan 8.370 nan 0.000 0.510 144 R N -0.566 119.772 120.500 -0.271 0.000 2.509 144 R HA 0.321 4.662 4.340 0.000 0.000 0.297 144 R C 0.421 176.434 176.300 -0.478 0.000 0.951 144 R CA 0.044 55.937 56.100 -0.345 0.000 1.103 144 R CB 0.724 30.818 30.300 -0.343 0.000 1.283 144 R HN 0.206 nan 8.270 nan 0.000 0.534 145 G N -0.529 108.133 108.800 -0.229 0.000 2.933 145 G HA2 0.174 4.134 3.960 0.000 0.000 0.203 145 G HA3 0.174 4.134 3.960 0.000 0.000 0.203 145 G C -1.490 173.251 174.900 -0.266 0.000 1.170 145 G CA -0.634 44.231 45.100 -0.392 0.000 0.880 145 G HN 0.046 nan 8.290 nan 0.000 0.573 146 Y N 1.549 121.981 120.300 0.220 0.000 2.526 146 Y HA 0.479 5.029 4.550 0.000 0.000 0.330 146 Y C 0.926 176.882 175.900 0.093 0.000 1.156 146 Y CA 0.485 58.721 58.100 0.227 0.000 1.419 146 Y CB 0.697 39.291 38.460 0.224 0.000 1.250 146 Y HN 0.250 nan 8.280 nan 0.000 0.540 147 Q N 2.216 122.151 119.800 0.224 0.000 2.421 147 Q HA 0.686 5.026 4.340 0.000 0.000 0.280 147 Q C -1.870 174.150 176.000 0.033 0.000 1.085 147 Q CA -1.232 54.591 55.803 0.034 0.000 0.807 147 Q CB 2.967 31.731 28.738 0.044 0.000 1.405 147 Q HN 0.523 nan 8.270 nan 0.000 0.419 148 L N 1.770 122.896 121.223 -0.162 0.000 2.439 148 L HA 0.550 4.890 4.340 0.000 0.000 0.270 148 L C -2.019 174.795 176.870 -0.093 0.000 0.972 148 L CA -0.165 54.673 54.840 -0.002 0.000 0.836 148 L CB 1.202 43.286 42.059 0.043 0.000 1.255 148 L HN 0.608 nan 8.230 nan 0.000 0.404 149 Y N 1.882 122.355 120.300 0.288 0.000 2.686 149 Y HA 0.842 5.393 4.550 0.000 0.000 0.330 149 Y C 0.172 176.387 175.900 0.526 0.000 1.082 149 Y CA -0.775 57.554 58.100 0.381 0.000 1.158 149 Y CB 2.514 41.100 38.460 0.210 0.000 1.333 149 Y HN 0.468 nan 8.280 nan 0.000 0.519 150 T N 1.055 116.074 114.554 0.775 0.000 3.097 150 T HA 0.543 4.893 4.350 0.000 0.000 0.332 150 T C -1.663 173.386 174.700 0.581 0.000 1.269 150 T CA -0.839 61.610 62.100 0.582 0.000 1.076 150 T CB 0.756 69.851 68.868 0.379 0.000 1.209 150 T HN 0.720 nan 8.240 nan 0.000 0.474 151 S N 3.038 119.044 115.700 0.510 0.000 2.549 151 S HA 0.870 5.340 4.470 0.000 0.000 0.280 151 S C -0.781 173.962 174.600 0.239 0.000 1.109 151 S CA -0.970 57.486 58.200 0.427 0.000 0.905 151 S CB 1.711 65.228 63.200 0.528 0.000 1.081 151 S HN 0.878 nan 8.310 nan 0.000 0.477 152 N N 0.003 118.805 118.700 0.171 0.000 2.761 152 N HA 0.660 5.400 4.740 0.000 0.000 0.283 152 N C -2.747 172.805 175.510 0.069 0.000 1.377 152 N CA -2.182 50.910 53.050 0.071 0.000 0.791 152 N CB 0.107 38.628 38.487 0.057 0.000 1.540 152 N HN 0.232 nan 8.380 nan 0.000 0.539 153 P HA -0.260 nan 4.420 nan 0.000 0.218 153 P C 1.055 178.400 177.300 0.075 0.000 1.147 153 P CA 1.994 65.129 63.100 0.058 0.000 0.827 153 P CB -0.005 31.718 31.700 0.038 0.000 0.778 154 S N -1.793 113.948 115.700 0.068 0.000 2.382 154 S HA -0.007 4.463 4.470 0.000 0.000 0.228 154 S C 1.786 176.437 174.600 0.086 0.000 1.027 154 S CA 1.336 59.574 58.200 0.063 0.000 0.991 154 S CB -1.377 61.859 63.200 0.060 0.000 0.823 154 S HN 0.313 nan 8.310 nan 0.000 0.469 155 G N 1.092 109.962 108.800 0.117 0.000 2.154 155 G HA2 -0.203 3.757 3.960 0.000 0.000 0.186 155 G HA3 -0.203 3.757 3.960 0.000 0.000 0.186 155 G C -0.224 174.784 174.900 0.179 0.000 1.000 155 G CA 0.006 45.189 45.100 0.139 0.000 0.664 155 G HN 0.724 nan 8.290 nan 0.000 0.513 156 N N -0.214 118.591 118.700 0.175 0.000 2.466 156 N HA 0.719 5.459 4.740 0.000 0.000 0.294 156 N C -0.406 175.275 175.510 0.285 0.000 1.129 156 N CA -0.697 52.459 53.050 0.176 0.000 0.931 156 N CB 0.987 39.532 38.487 0.097 0.000 1.193 156 N HN 0.491 nan 8.380 nan 0.000 0.500 157 Y N -1.005 119.358 120.300 0.105 0.000 2.562 157 Y HA 0.628 5.178 4.550 0.000 0.000 0.345 157 Y C -1.175 174.819 175.900 0.156 0.000 1.045 157 Y CA -0.876 57.319 58.100 0.159 0.000 1.028 157 Y CB 1.293 39.808 38.460 0.092 0.000 1.297 157 Y HN 0.427 nan 8.280 nan 0.000 0.463 158 T N -0.630 114.090 114.554 0.278 0.000 2.843 158 T HA 0.776 5.126 4.350 0.000 0.000 0.302 158 T C -0.318 174.422 174.700 0.066 0.000 1.232 158 T CA -0.552 61.563 62.100 0.025 0.000 1.009 158 T CB 1.346 70.145 68.868 -0.116 0.000 1.254 158 T HN 1.290 nan 8.240 nan 0.000 0.504 159 G N -0.591 107.990 108.800 -0.365 0.000 2.389 159 G HA2 0.619 4.579 3.960 0.000 0.000 0.317 159 G HA3 0.619 4.579 3.960 0.000 0.000 0.317 159 G C -1.775 172.633 174.900 -0.819 0.000 1.137 159 G CA -0.931 43.854 45.100 -0.526 0.000 0.870 159 G HN 0.664 nan 8.290 nan 0.000 0.496 160 W N -0.144 121.036 121.300 -0.200 0.000 3.083 160 W HA 0.519 5.179 4.660 0.000 0.000 0.333 160 W C 0.845 177.257 176.519 -0.179 0.000 1.217 160 W CA -0.873 56.381 57.345 -0.153 0.000 1.170 160 W CB 2.218 31.608 29.460 -0.116 0.000 1.437 160 W HN 0.468 nan 8.180 nan 0.000 0.557 161 K N 1.083 121.508 120.400 0.042 0.000 2.202 161 K HA 0.512 4.832 4.320 0.000 0.000 0.201 161 K C 0.255 176.641 176.600 -0.356 0.000 1.051 161 K CA 0.658 56.852 56.287 -0.156 0.000 0.977 161 K CB 0.574 32.940 32.500 -0.222 0.000 0.792 161 K HN 0.314 nan 8.250 nan 0.000 0.469 162 A N 1.202 123.848 122.820 -0.290 0.000 2.540 162 A HA 0.686 5.006 4.320 0.000 0.000 0.297 162 A C -1.537 175.940 177.584 -0.179 0.000 1.056 162 A CA -0.610 51.254 52.037 -0.290 0.000 0.700 162 A CB 1.294 20.001 19.000 -0.488 0.000 1.280 162 A HN 0.162 nan 8.150 nan 0.000 0.398 163 I N 0.812 121.247 120.570 -0.226 0.000 3.021 163 I HA 0.655 4.825 4.170 0.000 0.000 0.305 163 I C -0.847 175.091 176.117 -0.298 0.000 1.434 163 I CA -0.238 60.824 61.300 -0.396 0.000 0.969 163 I CB 2.364 39.879 38.000 -0.808 0.000 1.328 163 I HN 1.059 nan 8.210 nan 0.000 0.486 164 S N 4.083 119.589 115.700 -0.323 0.000 2.569 164 S HA 0.909 5.379 4.470 0.000 0.000 0.280 164 S C -1.047 173.421 174.600 -0.219 0.000 1.111 164 S CA -0.520 57.551 58.200 -0.216 0.000 0.887 164 S CB 1.842 64.947 63.200 -0.157 0.000 1.095 164 S HN 0.954 nan 8.310 nan 0.000 0.476 165 V N -1.696 118.125 119.914 -0.156 0.000 3.114 165 V HA 1.029 5.149 4.120 0.000 0.000 0.308 165 V C 0.546 176.576 176.094 -0.106 0.000 1.168 165 V CA 0.148 62.366 62.300 -0.136 0.000 1.015 165 V CB 0.681 32.429 31.823 -0.124 0.000 1.050 165 V HN 2.351 nan 8.190 nan 0.000 0.433 166 G N 1.227 109.966 108.800 -0.101 0.000 2.443 166 G HA2 0.403 4.363 3.960 0.000 0.000 0.209 166 G HA3 0.403 4.363 3.960 0.000 0.000 0.209 166 G C 0.208 175.055 174.900 -0.089 0.000 1.176 166 G CA -0.094 44.954 45.100 -0.087 0.000 1.074 166 G HN 2.379 nan 8.290 nan 0.000 0.577 167 A N -0.035 122.746 122.820 -0.066 0.000 2.351 167 A HA 0.582 4.902 4.320 0.000 0.000 0.257 167 A C 1.133 178.685 177.584 -0.053 0.000 1.087 167 A CA 0.947 52.949 52.037 -0.058 0.000 0.798 167 A CB -0.118 18.870 19.000 -0.020 0.000 1.033 167 A HN 1.886 nan 8.150 nan 0.000 0.488 168 N N 0.431 119.102 118.700 -0.049 0.000 2.710 168 N HA -0.214 4.527 4.740 0.000 0.000 0.249 168 N C 1.042 176.520 175.510 -0.052 0.000 1.059 168 N CA 1.409 54.434 53.050 -0.040 0.000 0.720 168 N CB -1.981 36.491 38.487 -0.025 0.000 0.983 168 N HN 1.002 nan 8.380 nan 0.000 0.544 169 T N -4.045 110.467 114.554 -0.070 0.000 2.746 169 T HA -0.162 4.188 4.350 0.000 0.000 0.267 169 T C 1.882 176.537 174.700 -0.075 0.000 1.039 169 T CA 1.627 63.675 62.100 -0.087 0.000 1.142 169 T CB -0.272 68.529 68.868 -0.111 0.000 0.866 169 T HN 0.304 nan 8.240 nan 0.000 0.444 170 S N 1.838 117.503 115.700 -0.058 0.000 2.368 170 S HA -0.158 4.312 4.470 0.000 0.000 0.226 170 S C 2.450 177.030 174.600 -0.033 0.000 1.044 170 S CA 1.780 59.955 58.200 -0.042 0.000 1.062 170 S CB -1.068 62.114 63.200 -0.029 0.000 0.931 170 S HN 0.762 nan 8.310 nan 0.000 0.440 171 A N 1.406 124.209 122.820 -0.029 0.000 1.858 171 A HA 0.195 4.515 4.320 0.000 0.000 0.216 171 A C 2.527 180.097 177.584 -0.023 0.000 1.190 171 A CA 2.037 54.062 52.037 -0.020 0.000 0.617 171 A CB -1.535 17.455 19.000 -0.016 0.000 0.827 171 A HN 0.828 nan 8.150 nan 0.000 0.443 172 A N -1.303 121.496 122.820 -0.035 0.000 1.908 172 A HA -0.231 4.089 4.320 0.000 0.000 0.218 172 A C 2.162 179.717 177.584 -0.048 0.000 1.181 172 A CA 2.239 54.252 52.037 -0.040 0.000 0.627 172 A CB -0.575 18.391 19.000 -0.056 0.000 0.818 172 A HN 0.493 nan 8.150 nan 0.000 0.445 173 Q N -0.508 119.253 119.800 -0.065 0.000 2.030 173 Q HA -0.122 4.218 4.340 0.000 0.000 0.204 173 Q C 2.208 178.191 176.000 -0.027 0.000 0.986 173 Q CA 2.496 58.257 55.803 -0.070 0.000 0.843 173 Q CB -1.153 27.534 28.738 -0.086 0.000 0.904 173 Q HN 0.614 nan 8.270 nan 0.000 0.420 174 T N 1.033 115.578 114.554 -0.015 0.000 2.653 174 T HA -0.185 4.165 4.350 0.000 0.000 0.268 174 T C 1.729 176.437 174.700 0.013 0.000 1.035 174 T CA 1.635 63.737 62.100 0.004 0.000 1.154 174 T CB -0.389 68.480 68.868 0.002 0.000 0.862 174 T HN 0.237 nan 8.240 nan 0.000 0.441 175 L N 0.154 121.382 121.223 0.007 0.000 2.083 175 L HA -0.046 4.295 4.340 0.000 0.000 0.209 175 L C 2.461 179.351 176.870 0.033 0.000 1.083 175 L CA 1.076 55.927 54.840 0.018 0.000 0.752 175 L CB -0.619 41.447 42.059 0.012 0.000 0.899 175 L HN 0.274 nan 8.230 nan 0.000 0.433 176 L N -0.727 120.510 121.223 0.024 0.000 2.109 176 L HA -0.178 4.162 4.340 0.000 0.000 0.207 176 L C 2.517 179.440 176.870 0.089 0.000 1.086 176 L CA 0.989 55.855 54.840 0.044 0.000 0.760 176 L CB -0.407 41.643 42.059 -0.015 0.000 0.910 176 L HN 0.297 nan 8.230 nan 0.000 0.437 177 Q N -0.264 119.573 119.800 0.062 0.000 2.500 177 Q HA -0.146 4.194 4.340 0.000 0.000 0.213 177 Q C 2.053 178.106 176.000 0.089 0.000 0.974 177 Q CA 0.805 56.660 55.803 0.087 0.000 0.918 177 Q CB 0.182 28.956 28.738 0.061 0.000 0.980 177 Q HN 0.480 nan 8.270 nan 0.000 0.505 178 M N -1.004 118.641 119.600 0.075 0.000 2.545 178 M HA 0.005 4.485 4.480 0.000 0.000 0.264 178 M C 0.056 176.395 176.300 0.064 0.000 1.155 178 M CA 0.849 56.184 55.300 0.059 0.000 1.162 178 M CB 0.860 33.485 32.600 0.041 0.000 1.330 178 M HN 0.033 nan 8.290 nan 0.000 0.479 179 D N -0.803 119.647 120.400 0.085 0.000 2.469 179 D HA 0.071 4.711 4.640 0.000 0.000 0.215 179 D C -0.817 175.546 176.300 0.104 0.000 1.154 179 D CA -0.041 54.004 54.000 0.075 0.000 0.832 179 D CB 0.370 41.207 40.800 0.062 0.000 1.008 179 D HN 0.225 nan 8.370 nan 0.000 0.506 180 Y N 3.266 123.579 120.300 0.021 0.000 2.304 180 Y HA 0.232 4.782 4.550 0.000 0.000 0.328 180 Y C -0.006 175.908 175.900 0.024 0.000 1.123 180 Y CA -0.604 57.511 58.100 0.024 0.000 1.218 180 Y CB 0.595 39.074 38.460 0.031 0.000 1.207 180 Y HN -0.225 nan 8.280 nan 0.000 0.495 181 K N 3.628 123.569 120.400 -0.765 0.000 2.482 181 K HA 0.349 4.669 4.320 0.000 0.000 0.251 181 K C -0.526 175.620 176.600 -0.757 0.000 0.936 181 K CA -0.852 55.105 56.287 -0.550 0.000 0.791 181 K CB 1.951 34.302 32.500 -0.249 0.000 1.213 181 K HN 0.407 nan 8.250 nan 0.000 0.428 182 D N 2.173 122.298 120.400 -0.459 0.000 2.172 182 D HA -0.238 4.402 4.640 0.000 0.000 0.196 182 D C 0.974 177.179 176.300 -0.158 0.000 0.999 182 D CA 2.283 56.138 54.000 -0.242 0.000 0.856 182 D CB -0.164 40.599 40.800 -0.061 0.000 0.934 182 D HN 0.864 nan 8.370 nan 0.000 0.453 183 D N -0.788 119.526 120.400 -0.143 0.000 2.371 183 D HA -0.098 4.542 4.640 0.000 0.000 0.221 183 D C 0.770 177.022 176.300 -0.079 0.000 0.986 183 D CA 0.008 53.961 54.000 -0.079 0.000 0.899 183 D CB -0.388 40.377 40.800 -0.059 0.000 0.902 183 D HN 0.142 nan 8.370 nan 0.000 0.530 184 M N 0.484 120.000 119.600 -0.140 0.000 2.216 184 M HA -0.057 4.423 4.480 0.000 0.000 0.328 184 M C 0.661 176.946 176.300 -0.025 0.000 1.062 184 M CA 0.622 55.868 55.300 -0.089 0.000 1.012 184 M CB 0.488 33.020 32.600 -0.114 0.000 1.622 184 M HN -0.033 nan 8.290 nan 0.000 0.448 185 K N 2.143 122.539 120.400 -0.006 0.000 2.156 185 K HA 0.276 4.596 4.320 0.000 0.000 0.250 185 K C 0.506 177.117 176.600 0.018 0.000 0.955 185 K CA -0.396 55.895 56.287 0.006 0.000 0.855 185 K CB 1.602 34.108 32.500 0.010 0.000 1.101 185 K HN 0.549 nan 8.250 nan 0.000 0.434 186 V N 2.957 122.875 119.914 0.008 0.000 2.250 186 V HA -0.351 3.769 4.120 0.000 0.000 0.253 186 V C 1.328 177.461 176.094 0.064 0.000 1.065 186 V CA 2.633 64.944 62.300 0.018 0.000 1.039 186 V CB -0.537 31.289 31.823 0.005 0.000 0.647 186 V HN 0.789 nan 8.190 nan 0.000 0.446 187 D N -0.443 119.998 120.400 0.067 0.000 2.221 187 D HA -0.152 4.488 4.640 0.000 0.000 0.204 187 D C 1.781 178.127 176.300 0.076 0.000 0.982 187 D CA 1.225 55.276 54.000 0.085 0.000 0.857 187 D CB -0.269 40.569 40.800 0.065 0.000 0.934 187 D HN 0.495 nan 8.370 nan 0.000 0.475 188 D N 0.015 120.449 120.400 0.057 0.000 2.123 188 D HA -0.025 4.615 4.640 0.000 0.000 0.200 188 D C 2.111 178.456 176.300 0.076 0.000 0.976 188 D CA 1.133 55.163 54.000 0.051 0.000 0.831 188 D CB -0.415 40.400 40.800 0.025 0.000 0.974 188 D HN 0.178 nan 8.370 nan 0.000 0.469 189 A N 0.886 123.758 122.820 0.088 0.000 1.902 189 A HA -0.125 4.195 4.320 0.000 0.000 0.217 189 A C 2.360 180.020 177.584 0.127 0.000 1.181 189 A CA 0.835 52.941 52.037 0.113 0.000 0.623 189 A CB -0.742 18.317 19.000 0.099 0.000 0.818 189 A HN 0.173 nan 8.150 nan 0.000 0.443 190 I N -0.753 119.910 120.570 0.154 0.000 2.163 190 I HA -0.287 3.883 4.170 0.000 0.000 0.243 190 I C 2.620 178.862 176.117 0.209 0.000 1.085 190 I CA 1.981 63.441 61.300 0.268 0.000 1.347 190 I CB -0.376 37.805 38.000 0.301 0.000 1.044 190 I HN 0.522 nan 8.210 nan 0.000 0.408 191 E N 1.055 121.329 120.200 0.125 0.000 2.047 191 E HA -0.229 4.122 4.350 0.000 0.000 0.191 191 E C 2.401 179.048 176.600 0.079 0.000 0.987 191 E CA 0.896 57.343 56.400 0.078 0.000 0.799 191 E CB 0.013 29.747 29.700 0.056 0.000 0.752 191 E HN 0.415 nan 8.360 nan 0.000 0.449 192 L N 0.311 121.588 121.223 0.089 0.000 2.042 192 L HA -0.203 4.137 4.340 0.000 0.000 0.210 192 L C 2.424 179.344 176.870 0.085 0.000 1.076 192 L CA 1.441 56.331 54.840 0.084 0.000 0.749 192 L CB -0.432 41.689 42.059 0.104 0.000 0.893 192 L HN 0.224 nan 8.230 nan 0.000 0.432 193 A N 0.164 123.050 122.820 0.111 0.000 1.865 193 A HA -0.246 4.074 4.320 0.000 0.000 0.217 193 A C 2.149 179.806 177.584 0.122 0.000 1.191 193 A CA 1.837 53.945 52.037 0.118 0.000 0.623 193 A CB -0.868 18.235 19.000 0.172 0.000 0.826 193 A HN 0.491 nan 8.150 nan 0.000 0.444 194 L N -0.899 120.402 121.223 0.129 0.000 2.083 194 L HA -0.196 4.144 4.340 0.000 0.000 0.209 194 L C 2.607 179.500 176.870 0.038 0.000 1.083 194 L CA 1.317 56.194 54.840 0.062 0.000 0.752 194 L CB -0.497 41.553 42.059 -0.015 0.000 0.899 194 L HN 0.303 nan 8.230 nan 0.000 0.433 195 K N -0.208 120.216 120.400 0.039 0.000 2.002 195 K HA -0.113 4.207 4.320 0.000 0.000 0.209 195 K C 2.087 178.703 176.600 0.026 0.000 1.048 195 K CA 1.818 58.123 56.287 0.028 0.000 0.930 195 K CB -0.919 31.600 32.500 0.031 0.000 0.714 195 K HN 0.291 nan 8.250 nan 0.000 0.438 196 T N 2.928 117.501 114.554 0.031 0.000 2.635 196 T HA -0.136 4.214 4.350 0.000 0.000 0.267 196 T C 2.142 176.850 174.700 0.013 0.000 1.040 196 T CA 1.328 63.440 62.100 0.020 0.000 1.156 196 T CB -0.392 68.485 68.868 0.015 0.000 0.863 196 T HN 0.090 nan 8.240 nan 0.000 0.430 197 L N 0.719 121.954 121.223 0.021 0.000 1.989 197 L HA -0.161 4.179 4.340 0.000 0.000 0.211 197 L C 2.930 179.807 176.870 0.011 0.000 1.071 197 L CA 1.361 56.210 54.840 0.016 0.000 0.749 197 L CB -0.820 41.258 42.059 0.030 0.000 0.890 197 L HN 0.271 nan 8.230 nan 0.000 0.431 198 S N -0.489 115.219 115.700 0.014 0.000 2.407 198 S HA -0.238 4.232 4.470 0.000 0.000 0.235 198 S C 1.875 176.479 174.600 0.007 0.000 1.036 198 S CA 1.645 59.850 58.200 0.009 0.000 1.013 198 S CB -0.089 63.117 63.200 0.009 0.000 0.820 198 S HN 0.351 nan 8.310 nan 0.000 0.476 199 K N 0.281 120.685 120.400 0.007 0.000 2.361 199 K HA 0.056 4.376 4.320 0.000 0.000 0.196 199 K C 1.084 177.685 176.600 0.002 0.000 1.039 199 K CA 0.794 57.084 56.287 0.005 0.000 1.001 199 K CB 0.292 32.796 32.500 0.007 0.000 0.795 199 K HN 0.553 nan 8.250 nan 0.000 0.495 203 D N 0.722 121.121 120.400 -0.001 0.000 2.348 203 D HA 0.077 4.718 4.640 0.000 0.000 0.211 203 D C 1.509 177.808 176.300 -0.002 0.000 0.998 203 D CA 0.587 54.587 54.000 0.000 0.000 0.873 203 D CB 0.476 41.278 40.800 0.003 0.000 0.925 203 D HN 0.318 nan 8.370 nan 0.000 0.524 204 S N 0.433 116.130 115.700 -0.004 0.000 2.269 204 S HA 0.077 4.547 4.470 0.000 0.000 0.167 204 S C 0.531 175.128 174.600 -0.005 0.000 1.319 204 S CA 0.112 58.308 58.200 -0.007 0.000 2.086 204 S CB 0.285 63.478 63.200 -0.011 0.000 0.582 204 S HN 0.085 nan 8.310 nan 0.000 0.360 205 L N 2.532 123.759 121.223 0.006 0.000 2.485 205 L HA 0.393 4.733 4.340 0.000 0.000 0.260 205 L C -0.514 176.366 176.870 0.017 0.000 0.998 205 L CA -0.058 54.785 54.840 0.005 0.000 0.883 205 L CB 0.752 42.814 42.059 0.006 0.000 1.196 205 L HN 0.466 nan 8.230 nan 0.000 0.443 206 T N -0.504 114.054 114.554 0.007 0.000 2.934 206 T HA 0.258 4.608 4.350 0.000 0.000 0.283 206 T C 1.174 175.884 174.700 0.016 0.000 1.005 206 T CA -0.012 62.110 62.100 0.036 0.000 1.041 206 T CB 0.771 69.630 68.868 -0.015 0.000 1.042 206 T HN 0.471 nan 8.240 nan 0.000 0.505 207 Y N 1.101 121.393 120.300 -0.013 0.000 2.224 207 Y HA -0.099 4.451 4.550 0.000 0.000 0.289 207 Y C 1.955 177.856 175.900 0.002 0.000 1.146 207 Y CA 1.470 59.564 58.100 -0.010 0.000 1.182 207 Y CB -1.167 37.289 38.460 -0.007 0.000 0.983 207 Y HN 0.700 nan 8.280 nan 0.000 0.524 208 D N 1.029 120.756 120.400 -1.123 0.000 2.354 208 D HA -0.217 4.423 4.640 0.000 0.000 0.216 208 D C 1.009 177.131 176.300 -0.298 0.000 0.970 208 D CA 1.008 54.557 54.000 -0.752 0.000 0.905 208 D CB -0.390 39.971 40.800 -0.731 0.000 0.903 208 D HN 0.534 nan 8.370 nan 0.000 0.508 209 R N -0.444 119.936 120.500 -0.200 0.000 2.586 209 R HA 0.430 4.770 4.340 0.000 0.000 0.336 209 R C -0.204 176.069 176.300 -0.046 0.000 1.060 209 R CA -0.212 55.829 56.100 -0.099 0.000 1.079 209 R CB 0.793 31.046 30.300 -0.078 0.000 1.317 209 R HN 0.114 nan 8.270 nan 0.000 0.568 210 L N 0.009 121.215 121.223 -0.027 0.000 2.371 210 L HA 0.479 4.819 4.340 0.000 0.000 0.262 210 L C -0.574 176.329 176.870 0.055 0.000 1.006 210 L CA -0.804 54.053 54.840 0.029 0.000 0.818 210 L CB 2.690 44.780 42.059 0.052 0.000 1.354 210 L HN -0.010 nan 8.230 nan 0.000 0.415 211 E N 1.228 121.473 120.200 0.076 0.000 2.272 211 E HA 0.555 4.905 4.350 0.000 0.000 0.269 211 E C -1.824 174.850 176.600 0.122 0.000 0.877 211 E CA -0.565 55.873 56.400 0.063 0.000 0.755 211 E CB 3.139 32.830 29.700 -0.016 0.000 1.192 211 E HN 0.214 nan 8.360 nan 0.000 0.422 212 F N 1.219 121.061 119.950 -0.181 0.000 2.591 212 F HA 0.699 5.226 4.527 0.000 0.000 0.309 212 F C -1.289 174.174 175.800 -0.562 0.000 1.098 212 F CA -0.372 57.374 58.000 -0.424 0.000 0.937 212 F CB 2.014 40.644 39.000 -0.617 0.000 1.250 212 F HN 0.549 nan 8.300 nan 0.000 0.447 213 A N 1.710 124.020 122.820 -0.851 0.000 2.574 213 A HA 0.779 5.099 4.320 0.000 0.000 0.297 213 A C -1.257 176.049 177.584 -0.462 0.000 1.062 213 A CA -0.383 51.366 52.037 -0.480 0.000 0.686 213 A CB 1.608 20.461 19.000 -0.245 0.000 1.285 213 A HN 0.867 nan 8.150 nan 0.000 0.403 214 T N -0.945 113.552 114.554 -0.096 0.000 2.916 214 T HA 0.689 5.039 4.350 0.000 0.000 0.298 214 T C -0.839 173.884 174.700 0.038 0.000 1.031 214 T CA -0.270 61.828 62.100 -0.003 0.000 0.993 214 T CB 0.952 69.949 68.868 0.216 0.000 1.045 214 T HN 0.487 nan 8.240 nan 0.000 0.454 215 I N 2.999 123.583 120.570 0.024 0.000 2.442 215 I HA 0.412 4.582 4.170 0.000 0.000 0.279 215 I C 0.807 176.994 176.117 0.116 0.000 1.081 215 I CA -0.537 60.817 61.300 0.089 0.000 1.197 215 I CB 0.484 38.577 38.000 0.155 0.000 1.394 215 I HN 0.522 nan 8.210 nan 0.000 0.488 216 R N 2.515 123.098 120.500 0.138 0.000 3.149 216 R HA 0.769 5.109 4.340 0.000 0.000 0.213 216 R C 0.813 177.222 176.300 0.182 0.000 1.639 216 R CA -0.116 56.058 56.100 0.125 0.000 0.930 216 R CB 0.612 30.976 30.300 0.108 0.000 2.313 216 R HN 0.487 nan 8.270 nan 0.000 0.533 217 A N -0.245 122.581 122.820 0.009 0.000 1.933 217 A HA 0.082 4.402 4.320 0.000 0.000 0.198 217 A C 0.974 178.556 177.584 -0.004 0.000 1.617 217 A CA 0.071 52.112 52.037 0.008 0.000 1.039 217 A CB -0.206 18.801 19.000 0.011 0.000 1.066 217 A HN 0.695 nan 8.150 nan 0.000 0.484 218 N N 0.725 119.416 118.700 -0.016 0.000 2.482 218 N HA 0.064 4.804 4.740 0.000 0.000 0.220 218 N C 0.535 176.028 175.510 -0.028 0.000 1.255 218 N CA 0.676 53.713 53.050 -0.022 0.000 0.850 218 N CB -0.146 38.323 38.487 -0.030 0.000 1.127 218 N HN 0.566 nan 8.380 nan 0.000 0.475 219 E N -0.285 119.910 120.200 -0.009 0.000 3.374 219 E HA -0.363 3.987 4.350 0.000 0.000 0.319 219 E C -1.172 175.408 176.600 -0.033 0.000 1.492 219 E CA 1.658 58.049 56.400 -0.015 0.000 1.899 219 E CB -0.487 29.224 29.700 0.020 0.000 1.894 219 E HN 0.344 nan 8.360 nan 0.000 0.484 220 Y N 0.272 120.577 120.300 0.009 0.000 2.365 220 Y HA 0.229 4.779 4.550 0.000 0.000 0.324 220 Y C -1.476 174.466 175.900 0.070 0.000 1.330 220 Y CA -0.509 57.614 58.100 0.038 0.000 1.271 220 Y CB 0.526 39.005 38.460 0.031 0.000 1.306 220 Y HN 0.393 nan 8.280 nan 0.000 0.451 221 Q N 5.474 124.962 119.800 -0.521 0.000 2.230 221 Q HA 0.451 4.791 4.340 0.000 0.000 0.248 221 Q C -1.210 174.306 176.000 -0.807 0.000 0.915 221 Q CA -0.892 54.649 55.803 -0.437 0.000 0.900 221 Q CB 2.059 30.659 28.738 -0.229 0.000 1.229 221 Q HN 0.532 nan 8.270 nan 0.000 0.439 222 K N 3.084 123.292 120.400 -0.319 0.000 2.652 222 K HA 0.337 4.657 4.320 0.000 0.000 0.249 222 K C -1.492 175.219 176.600 0.185 0.000 0.986 222 K CA -0.312 55.915 56.287 -0.100 0.000 0.867 222 K CB 0.961 33.547 32.500 0.144 0.000 1.201 222 K HN 0.602 nan 8.250 nan 0.000 0.450 223 I N 6.072 126.728 120.570 0.142 0.000 2.297 223 I HA 0.219 4.389 4.170 0.000 0.000 0.291 223 I C 0.129 176.462 176.117 0.360 0.000 1.033 223 I CA -0.684 60.725 61.300 0.182 0.000 1.253 223 I CB 0.376 38.406 38.000 0.051 0.000 1.396 223 I HN 0.493 nan 8.210 nan 0.000 0.476 224 F N 5.755 125.762 119.950 0.095 0.000 2.602 224 F HA 0.046 4.573 4.527 0.000 0.000 0.367 224 F C 1.029 176.878 175.800 0.083 0.000 1.126 224 F CA -0.353 57.715 58.000 0.113 0.000 1.321 224 F CB 0.480 39.586 39.000 0.177 0.000 1.094 224 F HN 0.410 nan 8.300 nan 0.000 0.594 225 K N 3.669 124.208 120.400 0.232 0.000 2.106 225 K HA 0.218 4.538 4.320 0.000 0.000 0.246 225 K C -1.851 174.843 176.600 0.157 0.000 0.987 225 K CA -1.605 54.770 56.287 0.148 0.000 0.904 225 K CB 0.757 33.307 32.500 0.083 0.000 1.071 225 K HN 0.167 nan 8.250 nan 0.000 0.453 226 P HA -0.293 nan 4.420 nan 0.000 0.219 226 P C 1.244 178.613 177.300 0.114 0.000 1.158 226 P CA 1.572 64.806 63.100 0.224 0.000 0.895 226 P CB 0.260 32.099 31.700 0.231 0.000 0.792 227 Q N -0.149 119.658 119.800 0.013 0.000 2.123 227 Q HA -0.160 4.180 4.340 0.000 0.000 0.199 227 Q C 1.945 177.903 176.000 -0.070 0.000 0.966 227 Q CA 1.621 57.370 55.803 -0.091 0.000 0.845 227 Q CB -0.663 28.033 28.738 -0.071 0.000 0.907 227 Q HN 0.323 nan 8.270 nan 0.000 0.439 228 E N -0.289 119.903 120.200 -0.014 0.000 2.150 228 E HA -0.142 4.208 4.350 0.000 0.000 0.193 228 E C 1.889 178.522 176.600 0.055 0.000 0.985 228 E CA 1.164 57.539 56.400 -0.042 0.000 0.814 228 E CB -0.091 29.543 29.700 -0.111 0.000 0.752 228 E HN 0.446 nan 8.360 nan 0.000 0.466 229 I N 1.098 121.757 120.570 0.148 0.000 2.353 229 I HA -0.201 3.970 4.170 0.000 0.000 0.248 229 I C 2.580 178.719 176.117 0.036 0.000 1.119 229 I CA 0.838 62.224 61.300 0.142 0.000 1.417 229 I CB -0.129 37.987 38.000 0.192 0.000 1.078 229 I HN 0.007 nan 8.210 nan 0.000 0.421 230 K N 0.993 121.368 120.400 -0.042 0.000 2.097 230 K HA -0.196 4.124 4.320 0.000 0.000 0.205 230 K C 1.526 178.047 176.600 -0.131 0.000 1.050 230 K CA 1.636 57.803 56.287 -0.199 0.000 0.938 230 K CB 0.074 32.209 32.500 -0.609 0.000 0.718 230 K HN 0.218 nan 8.250 nan 0.000 0.442 231 D N 0.956 121.293 120.400 -0.106 0.000 2.075 231 D HA -0.189 4.451 4.640 0.000 0.000 0.196 231 D C 1.884 178.149 176.300 -0.059 0.000 0.985 231 D CA 1.160 55.110 54.000 -0.083 0.000 0.834 231 D CB -0.416 40.336 40.800 -0.081 0.000 0.987 231 D HN 0.254 nan 8.370 nan 0.000 0.452 232 I N 0.364 120.905 120.570 -0.047 0.000 2.300 232 I HA -0.276 3.894 4.170 0.000 0.000 0.252 232 I C 2.011 178.088 176.117 -0.066 0.000 1.119 232 I CA 0.989 62.263 61.300 -0.044 0.000 1.384 232 I CB 0.055 38.039 38.000 -0.027 0.000 1.062 232 I HN -0.082 nan 8.210 nan 0.000 0.426 233 L N -0.268 120.914 121.223 -0.069 0.000 2.083 233 L HA -0.147 4.193 4.340 0.000 0.000 0.209 233 L C 2.372 179.222 176.870 -0.034 0.000 1.083 233 L CA 1.642 56.449 54.840 -0.054 0.000 0.752 233 L CB -0.553 41.495 42.059 -0.018 0.000 0.899 233 L HN 0.147 nan 8.230 nan 0.000 0.433 234 V N -0.602 119.290 119.914 -0.036 0.000 2.307 234 V HA -0.229 3.892 4.120 0.000 0.000 0.245 234 V C 2.595 178.675 176.094 -0.024 0.000 1.045 234 V CA 1.391 63.674 62.300 -0.029 0.000 1.024 234 V CB -0.693 31.108 31.823 -0.038 0.000 0.651 234 V HN 0.360 nan 8.190 nan 0.000 0.449 235 K N 1.158 121.541 120.400 -0.027 0.000 1.991 235 K HA -0.176 4.144 4.320 0.000 0.000 0.212 235 K C 2.193 178.786 176.600 -0.012 0.000 1.049 235 K CA 2.187 58.463 56.287 -0.019 0.000 0.932 235 K CB -1.823 30.666 32.500 -0.018 0.000 0.717 235 K HN 0.678 nan 8.250 nan 0.000 0.441 236 T N -1.401 113.144 114.554 -0.014 0.000 3.118 236 T HA 0.019 4.369 4.350 0.000 0.000 0.269 236 T C 1.150 175.847 174.700 -0.005 0.000 1.166 236 T CA 0.990 63.086 62.100 -0.007 0.000 1.073 236 T CB -0.711 68.149 68.868 -0.013 0.000 0.884 236 T HN 0.489 nan 8.240 nan 0.000 0.550 237 G N 0.905 109.700 108.800 -0.008 0.000 2.248 237 G HA2 -0.163 3.797 3.960 0.000 0.000 0.252 237 G HA3 -0.163 3.797 3.960 0.000 0.000 0.252 237 G C 0.378 175.276 174.900 -0.004 0.000 1.085 237 G CA 0.093 45.190 45.100 -0.005 0.000 0.845 237 G HN 0.587 nan 8.290 nan 0.000 0.494 238 I N -0.239 120.327 120.570 -0.007 0.000 4.403 238 I HA 0.054 4.224 4.170 0.000 0.000 0.331 238 I C 1.454 177.572 176.117 0.002 0.000 1.327 238 I CA 0.649 61.948 61.300 -0.002 0.000 1.175 238 I CB -0.471 37.526 38.000 -0.005 0.000 1.165 238 I HN 0.317 nan 8.210 nan 0.000 0.413 239 T N 0.000 114.552 114.554 -0.003 0.000 3.816 239 T HA 0.000 4.350 4.350 0.000 0.000 0.228 239 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 239 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 239 T HN 0.000 nan 8.240 nan 0.000 0.658