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 2bq8_1_X DATA FIRST_RESID 1 DATA SEQUENCE ATPALRFVAV GDWGGVPNAP FHTAREMANA KEIARTVQIL GADFILSLGD DATA SEQUENCE NFYFTGVQDI NDKRFQETFE DVFSDRSLRK VPWYVLAGNH DHLGNVSAQI DATA SEQUENCE AYSKISKRWN FPSPFYRLHF KIPQTNVSVA IFMLDTVTLc GNSDDFLSQQ DATA SEQUENCE PERPRDVKLA RTQLSWLKKQ LAAAREDYVL VAGHYPVWSI AEHGPTHcLV DATA SEQUENCE KQLRPLLATY GVTAYLCGHD HNLQYLQDEN GVGYVLSGAG NFMDPSKRHQ DATA SEQUENCE RKVPNGYLRF HYGTEDSLGG FAYVEISSKE MTVTYIEASG KSLFKTRLPR DATA SEQUENCE RARP 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.576 177.584 -0.013 0.000 1.274 1 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 1 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 2 T N 3.289 117.831 114.554 -0.019 0.000 2.834 2 T HA 0.484 4.834 4.350 -0.000 0.000 0.298 2 T C -2.351 172.336 174.700 -0.022 0.000 0.966 2 T CA 0.074 62.162 62.100 -0.020 0.000 1.141 2 T CB 0.011 68.862 68.868 -0.029 0.000 0.905 2 T HN 0.435 nan 8.240 nan 0.000 0.535 3 P HA 0.477 nan 4.420 nan 0.000 0.267 3 P C -1.119 176.164 177.300 -0.028 0.000 1.209 3 P CA -0.254 62.838 63.100 -0.012 0.000 0.763 3 P CB 0.491 32.191 31.700 0.001 0.000 0.816 4 A N 3.040 125.835 122.820 -0.042 0.000 2.589 4 A HA 0.573 4.893 4.320 -0.000 0.000 0.296 4 A C -1.694 175.836 177.584 -0.090 0.000 1.062 4 A CA -0.656 51.332 52.037 -0.082 0.000 0.686 4 A CB 0.973 19.907 19.000 -0.111 0.000 1.282 4 A HN 0.475 nan 8.150 nan 0.000 0.404 5 L N 1.257 122.408 121.223 -0.119 0.000 2.292 5 L HA 0.698 5.038 4.340 -0.000 0.000 0.284 5 L C 0.085 176.819 176.870 -0.227 0.000 1.065 5 L CA 0.246 55.014 54.840 -0.119 0.000 0.806 5 L CB 0.706 42.723 42.059 -0.070 0.000 1.175 5 L HN 0.708 nan 8.230 nan 0.000 0.431 6 R N 5.613 125.943 120.500 -0.283 0.000 2.561 6 R HA 0.691 5.031 4.340 -0.000 0.000 0.297 6 R C -1.471 174.488 176.300 -0.568 0.000 0.969 6 R CA -0.500 55.312 56.100 -0.479 0.000 0.879 6 R CB 1.662 31.774 30.300 -0.313 0.000 1.178 6 R HN 0.607 nan 8.270 nan 0.000 0.445 7 F N -1.304 118.111 119.950 -0.891 0.000 2.668 7 F HA 0.605 5.132 4.527 -0.000 0.000 0.309 7 F C -1.356 174.109 175.800 -0.557 0.000 1.117 7 F CA -1.377 56.067 58.000 -0.927 0.000 0.951 7 F CB 0.936 38.940 39.000 -1.662 0.000 1.323 7 F HN 0.076 nan 8.300 nan 0.000 0.451 8 V N 2.199 121.993 119.914 -0.198 0.000 2.481 8 V HA 0.760 4.880 4.120 -0.000 0.000 0.286 8 V C -0.012 176.095 176.094 0.022 0.000 1.042 8 V CA -0.315 61.938 62.300 -0.078 0.000 0.928 8 V CB 1.228 32.955 31.823 -0.159 0.000 0.986 8 V HN 1.100 nan 8.190 nan 0.000 0.462 9 A N 4.784 127.650 122.820 0.076 0.000 2.291 9 A HA 0.767 5.087 4.320 -0.000 0.000 0.311 9 A C -0.884 176.796 177.584 0.160 0.000 1.224 9 A CA -0.508 51.614 52.037 0.143 0.000 0.821 9 A CB 1.471 20.593 19.000 0.204 0.000 1.172 9 A HN 0.827 nan 8.150 nan 0.000 0.494 10 V N 2.592 122.586 119.914 0.133 0.000 2.656 10 V HA 0.891 5.011 4.120 -0.000 0.000 0.307 10 V C 0.228 176.547 176.094 0.375 0.000 1.051 10 V CA 0.347 62.788 62.300 0.235 0.000 0.893 10 V CB 1.976 33.852 31.823 0.088 0.000 0.999 10 V HN 1.304 nan 8.190 nan 0.000 0.426 11 G N 2.687 111.755 108.800 0.447 0.000 2.481 11 G HA2 0.594 4.554 3.960 -0.000 0.000 0.315 11 G HA3 0.594 4.554 3.960 -0.000 0.000 0.315 11 G C -0.635 174.559 174.900 0.490 0.000 1.231 11 G CA -0.156 45.230 45.100 0.475 0.000 0.968 11 G HN 1.007 nan 8.290 nan 0.000 0.482 12 D N -0.268 120.351 120.400 0.365 0.000 2.699 12 D HA -0.156 4.484 4.640 -0.000 0.000 0.239 12 D C 0.925 177.376 176.300 0.252 0.000 1.136 12 D CA 1.330 55.531 54.000 0.335 0.000 0.668 12 D CB -0.672 40.471 40.800 0.572 0.000 1.060 12 D HN 0.699 nan 8.370 nan 0.000 0.429 13 W N -1.201 120.214 121.300 0.192 0.000 3.278 13 W HA 0.437 5.097 4.660 -0.001 0.000 0.308 13 W C 1.005 177.595 176.519 0.119 0.000 1.253 13 W CA 0.115 57.566 57.345 0.178 0.000 1.759 13 W CB -0.397 29.247 29.460 0.306 0.000 1.093 13 W HN 0.171 nan 8.180 nan 0.000 0.648 14 G N 2.142 110.711 108.800 -0.385 0.000 3.302 14 G HA2 0.252 4.212 3.960 -0.000 0.000 0.220 14 G HA3 0.252 4.212 3.960 -0.000 0.000 0.220 14 G C 1.188 176.099 174.900 0.019 0.000 1.297 14 G CA 0.426 45.214 45.100 -0.520 0.000 1.213 14 G HN 0.504 nan 8.290 nan 0.000 0.508 15 G N -0.987 107.890 108.800 0.128 0.000 2.614 15 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.303 15 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.303 15 G C 0.250 175.198 174.900 0.080 0.000 1.270 15 G CA 1.555 46.730 45.100 0.125 0.000 0.988 15 G HN 1.750 nan 8.290 nan 0.000 0.551 16 V N -4.158 115.813 119.914 0.094 0.000 3.087 16 V HA 0.784 4.904 4.120 -0.000 0.000 0.306 16 V C -2.071 174.060 176.094 0.062 0.000 1.187 16 V CA -0.605 61.680 62.300 -0.025 0.000 0.999 16 V CB 2.223 34.042 31.823 -0.007 0.000 1.049 16 V HN 0.790 nan 8.190 nan 0.000 0.431 17 P HA 0.094 nan 4.420 nan 0.000 0.249 17 P C -0.024 177.414 177.300 0.230 0.000 1.229 17 P CA 0.249 63.443 63.100 0.155 0.000 0.788 17 P CB -0.063 31.676 31.700 0.065 0.000 1.072 18 N N 0.543 119.266 118.700 0.038 0.000 2.426 18 N HA 0.387 5.126 4.740 -0.000 0.000 0.275 18 N C -0.064 175.094 175.510 -0.587 0.000 1.019 18 N CA -0.618 52.349 53.050 -0.138 0.000 0.941 18 N CB 1.271 39.699 38.487 -0.097 0.000 1.123 18 N HN -0.030 nan 8.380 nan 0.000 0.486 19 A N 3.080 125.280 122.820 -1.033 0.000 2.540 19 A HA 0.086 4.405 4.320 -0.000 0.000 0.239 19 A C -1.060 176.111 177.584 -0.689 0.000 1.061 19 A CA -0.672 50.465 52.037 -1.500 0.000 0.758 19 A CB -0.097 18.343 19.000 -0.933 0.000 0.991 19 A HN 0.611 nan 8.150 nan 0.000 0.502 20 P HA 0.169 nan 4.420 nan 0.000 0.249 20 P C -0.246 176.814 177.300 -0.400 0.000 1.241 20 P CA 0.026 62.795 63.100 -0.551 0.000 0.781 20 P CB -0.320 31.162 31.700 -0.363 0.000 1.088 21 F N -1.925 117.951 119.950 -0.123 0.000 2.746 21 F HA -0.206 4.320 4.527 -0.000 0.000 0.315 21 F C 0.849 176.682 175.800 0.055 0.000 0.666 21 F CA 0.753 58.744 58.000 -0.016 0.000 1.381 21 F CB -2.877 36.153 39.000 0.049 0.000 1.739 21 F HN 0.386 nan 8.300 nan 0.000 0.322 22 H N -1.565 117.579 119.070 0.123 0.000 2.928 22 H HA 0.782 5.337 4.556 -0.001 0.000 0.371 22 H C -0.228 175.122 175.328 0.037 0.000 1.186 22 H CA -0.265 55.835 56.048 0.086 0.000 1.134 22 H CB 2.065 31.863 29.762 0.060 0.000 1.824 22 H HN 0.032 nan 8.280 nan 0.000 0.554 23 T N -2.286 112.383 114.554 0.191 0.000 2.952 23 T HA 0.545 4.895 4.350 -0.000 0.000 0.286 23 T C 1.332 176.168 174.700 0.225 0.000 1.024 23 T CA -0.317 61.868 62.100 0.141 0.000 1.029 23 T CB 1.639 70.557 68.868 0.082 0.000 1.094 23 T HN 0.764 nan 8.240 nan 0.000 0.515 24 A N 0.648 123.566 122.820 0.163 0.000 2.015 24 A HA -0.009 4.311 4.320 -0.000 0.000 0.219 24 A C 2.476 180.121 177.584 0.101 0.000 1.163 24 A CA 0.846 52.962 52.037 0.131 0.000 0.646 24 A CB -0.688 18.371 19.000 0.099 0.000 0.806 24 A HN 0.880 nan 8.150 nan 0.000 0.448 25 R N -0.603 119.963 120.500 0.109 0.000 2.070 25 R HA -0.148 4.191 4.340 -0.000 0.000 0.233 25 R C 2.278 178.642 176.300 0.108 0.000 1.137 25 R CA 1.506 57.674 56.100 0.113 0.000 0.945 25 R CB -0.368 30.004 30.300 0.120 0.000 0.845 25 R HN 0.747 nan 8.270 nan 0.000 0.430 26 E N 0.385 120.643 120.200 0.097 0.000 2.058 26 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 26 E C 2.045 178.620 176.600 -0.042 0.000 0.997 26 E CA 1.227 57.685 56.400 0.097 0.000 0.801 26 E CB 0.122 29.907 29.700 0.142 0.000 0.746 26 E HN 0.156 nan 8.360 nan 0.000 0.450 27 M N 0.242 119.797 119.600 -0.075 0.000 2.108 27 M HA -0.154 4.326 4.480 -0.000 0.000 0.261 27 M C 2.453 178.691 176.300 -0.104 0.000 1.066 27 M CA 1.498 56.689 55.300 -0.181 0.000 1.107 27 M CB -1.126 31.356 32.600 -0.197 0.000 1.356 27 M HN 0.205 nan 8.290 nan 0.000 0.406 28 A N 0.792 123.605 122.820 -0.012 0.000 1.877 28 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 28 A C 2.033 179.652 177.584 0.058 0.000 1.186 28 A CA 1.826 53.882 52.037 0.032 0.000 0.620 28 A CB -0.871 18.175 19.000 0.076 0.000 0.822 28 A HN 0.524 nan 8.150 nan 0.000 0.443 29 N N 0.346 119.102 118.700 0.094 0.000 2.069 29 N HA -0.183 4.556 4.740 -0.000 0.000 0.191 29 N C 1.994 177.508 175.510 0.005 0.000 1.031 29 N CA 1.621 54.743 53.050 0.120 0.000 0.852 29 N CB -0.478 38.136 38.487 0.212 0.000 1.018 29 N HN 0.484 nan 8.380 nan 0.000 0.423 30 A N 1.563 124.343 122.820 -0.068 0.000 1.908 30 A HA -0.204 4.115 4.320 -0.000 0.000 0.218 30 A C 2.219 179.751 177.584 -0.086 0.000 1.181 30 A CA 1.764 53.713 52.037 -0.146 0.000 0.627 30 A CB -0.527 18.090 19.000 -0.638 0.000 0.818 30 A HN 0.348 nan 8.150 nan 0.000 0.445 31 K N -0.587 119.760 120.400 -0.088 0.000 2.025 31 K HA -0.211 4.109 4.320 -0.000 0.000 0.207 31 K C 2.021 178.607 176.600 -0.023 0.000 1.049 31 K CA 1.780 58.035 56.287 -0.054 0.000 0.933 31 K CB -0.155 32.319 32.500 -0.043 0.000 0.714 31 K HN 0.345 nan 8.250 nan 0.000 0.438 32 E N 0.988 121.197 120.200 0.014 0.000 2.150 32 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 32 E C 1.777 178.366 176.600 -0.018 0.000 0.985 32 E CA 1.155 57.602 56.400 0.078 0.000 0.814 32 E CB -0.117 29.735 29.700 0.254 0.000 0.752 32 E HN 0.433 nan 8.360 nan 0.000 0.466 33 I N 0.171 120.583 120.570 -0.263 0.000 2.315 33 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 33 I C 2.297 178.311 176.117 -0.172 0.000 1.117 33 I CA 0.967 62.001 61.300 -0.444 0.000 1.404 33 I CB -0.362 37.318 38.000 -0.534 0.000 1.071 33 I HN 0.171 nan 8.210 nan 0.000 0.419 34 A N 0.880 123.652 122.820 -0.081 0.000 1.902 34 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 34 A C 2.410 179.968 177.584 -0.044 0.000 1.181 34 A CA 1.402 53.416 52.037 -0.039 0.000 0.623 34 A CB -0.522 18.466 19.000 -0.020 0.000 0.818 34 A HN 0.293 nan 8.150 nan 0.000 0.443 35 R N -1.015 119.461 120.500 -0.040 0.000 2.081 35 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 35 R C 2.322 178.583 176.300 -0.064 0.000 1.131 35 R CA 1.826 57.903 56.100 -0.038 0.000 0.960 35 R CB -0.750 29.538 30.300 -0.020 0.000 0.856 35 R HN 0.533 nan 8.270 nan 0.000 0.436 36 T N 0.739 115.250 114.554 -0.073 0.000 2.684 36 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 36 T C 1.984 176.586 174.700 -0.163 0.000 1.036 36 T CA 1.465 63.470 62.100 -0.157 0.000 1.148 36 T CB -0.206 68.595 68.868 -0.111 0.000 0.863 36 T HN -0.004 nan 8.240 nan 0.000 0.436 37 V N 1.440 121.296 119.914 -0.097 0.000 2.295 37 V HA -0.213 3.906 4.120 -0.000 0.000 0.246 37 V C 2.636 178.703 176.094 -0.044 0.000 1.049 37 V CA 1.708 63.976 62.300 -0.053 0.000 1.024 37 V CB -0.647 31.149 31.823 -0.044 0.000 0.648 37 V HN 0.514 nan 8.190 nan 0.000 0.447 38 Q N -0.720 119.052 119.800 -0.046 0.000 2.119 38 Q HA -0.157 4.182 4.340 -0.000 0.000 0.201 38 Q C 2.195 178.170 176.000 -0.042 0.000 0.972 38 Q CA 2.085 57.868 55.803 -0.034 0.000 0.847 38 Q CB -0.104 28.617 28.738 -0.029 0.000 0.903 38 Q HN 0.858 nan 8.270 nan 0.000 0.433 39 I N -3.413 117.118 120.570 -0.065 0.000 3.526 39 I HA 0.012 4.181 4.170 -0.000 0.000 0.294 39 I C 1.381 177.450 176.117 -0.080 0.000 1.229 39 I CA 0.834 62.094 61.300 -0.067 0.000 1.408 39 I CB 0.270 38.229 38.000 -0.067 0.000 1.127 39 I HN -0.029 nan 8.210 nan 0.000 0.439 40 L N 1.231 122.382 121.223 -0.120 0.000 2.515 40 L HA 0.536 4.875 4.340 -0.000 0.000 0.223 40 L C 0.977 177.849 176.870 0.003 0.000 1.079 40 L CA 0.356 55.130 54.840 -0.109 0.000 0.857 40 L CB -0.530 41.335 42.059 -0.323 0.000 1.050 40 L HN 0.509 nan 8.230 nan 0.000 0.476 41 G N 0.614 109.414 108.800 -0.001 0.000 2.719 41 G HA2 0.176 4.135 3.960 -0.000 0.000 0.686 41 G HA3 0.176 4.135 3.960 -0.000 0.000 0.686 41 G C -0.826 174.126 174.900 0.086 0.000 1.201 41 G CA -0.480 44.639 45.100 0.032 0.000 0.768 41 G HN 0.479 nan 8.290 nan 0.000 0.629 42 A N 0.886 123.716 122.820 0.016 0.000 2.547 42 A HA 0.797 5.116 4.320 -0.000 0.000 0.297 42 A C 0.407 177.946 177.584 -0.076 0.000 1.056 42 A CA 0.351 52.357 52.037 -0.052 0.000 0.688 42 A CB 1.339 20.302 19.000 -0.061 0.000 1.282 42 A HN 0.598 nan 8.150 nan 0.000 0.400 43 D N 0.352 120.665 120.400 -0.145 0.000 2.271 43 D HA 0.220 4.860 4.640 -0.000 0.000 0.206 43 D C 0.069 176.450 176.300 0.136 0.000 0.967 43 D CA 1.913 55.911 54.000 -0.002 0.000 0.867 43 D CB 0.143 40.966 40.800 0.038 0.000 0.960 43 D HN 0.572 nan 8.370 nan 0.000 0.509 44 F N -1.193 118.708 119.950 -0.082 0.000 2.807 44 F HA 0.508 5.034 4.527 -0.001 0.000 0.316 44 F C -1.859 173.824 175.800 -0.196 0.000 1.162 44 F CA -1.384 56.547 58.000 -0.115 0.000 0.910 44 F CB 0.950 39.963 39.000 0.021 0.000 1.314 44 F HN -0.398 nan 8.300 nan 0.000 0.454 45 I N 2.568 123.030 120.570 -0.180 0.000 2.509 45 I HA 0.466 4.636 4.170 -0.000 0.000 0.293 45 I C -1.142 174.845 176.117 -0.218 0.000 1.020 45 I CA -0.863 60.145 61.300 -0.485 0.000 1.088 45 I CB 2.106 39.291 38.000 -1.359 0.000 1.267 45 I HN 0.478 nan 8.210 nan 0.000 0.430 46 L N 4.694 125.871 121.223 -0.076 0.000 2.296 46 L HA 0.413 4.753 4.340 -0.000 0.000 0.286 46 L C 0.192 177.053 176.870 -0.016 0.000 1.023 46 L CA -0.397 54.461 54.840 0.030 0.000 0.812 46 L CB 1.733 43.857 42.059 0.108 0.000 1.223 46 L HN 0.547 nan 8.230 nan 0.000 0.421 47 S N 3.501 119.234 115.700 0.054 0.000 2.475 47 S HA 0.431 4.901 4.470 -0.000 0.000 0.281 47 S C 0.503 175.214 174.600 0.185 0.000 1.198 47 S CA -0.648 57.691 58.200 0.232 0.000 1.063 47 S CB 0.629 64.104 63.200 0.458 0.000 0.972 47 S HN 0.591 nan 8.310 nan 0.000 0.486 48 L N 4.967 126.343 121.223 0.255 0.000 2.688 48 L HA 0.398 4.737 4.340 -0.000 0.000 0.234 48 L C 1.184 178.242 176.870 0.313 0.000 1.192 48 L CA 0.051 55.029 54.840 0.230 0.000 0.984 48 L CB -1.086 41.111 42.059 0.230 0.000 1.232 48 L HN 1.018 nan 8.230 nan 0.000 0.465 49 G N -0.503 108.404 108.800 0.177 0.000 2.712 49 G HA2 -0.153 3.806 3.960 -0.000 0.000 0.683 49 G HA3 -0.153 3.806 3.960 -0.000 0.000 0.683 49 G C -0.471 174.308 174.900 -0.202 0.000 1.320 49 G CA -0.699 44.381 45.100 -0.033 0.000 0.847 49 G HN 0.255 nan 8.290 nan 0.000 0.553 50 D N -0.411 119.730 120.400 -0.432 0.000 2.848 50 D HA -0.130 4.509 4.640 -0.000 0.000 0.245 50 D C 1.306 177.067 176.300 -0.898 0.000 1.122 50 D CA 1.143 54.817 54.000 -0.544 0.000 0.769 50 D CB -0.771 39.850 40.800 -0.298 0.000 1.025 50 D HN 0.544 nan 8.370 nan 0.000 0.423 51 N N -0.429 117.749 118.700 -0.869 0.000 2.354 51 N HA -0.045 4.694 4.740 -0.000 0.000 0.179 51 N C 0.338 174.734 175.510 -1.857 0.000 1.021 51 N CA 0.879 52.980 53.050 -1.581 0.000 0.887 51 N CB 0.222 38.219 38.487 -0.815 0.000 0.974 51 N HN 0.318 nan 8.380 nan 0.000 0.437 52 F N -0.078 119.505 119.950 -0.612 0.000 2.617 52 F HA 0.321 4.848 4.527 -0.000 0.000 0.325 52 F C -0.753 174.868 175.800 -0.298 0.000 1.179 52 F CA -1.038 56.720 58.000 -0.404 0.000 0.965 52 F CB 0.735 39.528 39.000 -0.346 0.000 1.232 52 F HN -0.227 nan 8.300 nan 0.000 0.461 53 Y N 1.987 122.290 120.300 0.006 0.000 2.352 53 Y HA 0.396 4.945 4.550 -0.000 0.000 0.326 53 Y C 0.409 176.200 175.900 -0.181 0.000 1.166 53 Y CA -0.679 57.416 58.100 -0.010 0.000 1.182 53 Y CB 0.858 39.270 38.460 -0.079 0.000 1.216 53 Y HN 0.513 nan 8.280 nan 0.000 0.474 54 F N -0.802 119.382 119.950 0.391 0.000 2.695 54 F HA 0.098 4.625 4.527 -0.000 0.000 0.303 54 F C 1.234 177.343 175.800 0.515 0.000 1.091 54 F CA 0.070 58.373 58.000 0.505 0.000 1.300 54 F CB 0.021 39.260 39.000 0.397 0.000 1.071 54 F HN 0.438 nan 8.300 nan 0.000 0.578 55 T N -2.399 112.410 114.554 0.425 0.000 3.487 55 T HA 0.589 4.939 4.350 -0.000 0.000 0.287 55 T C 0.882 175.669 174.700 0.146 0.000 1.004 55 T CA -0.111 62.162 62.100 0.287 0.000 0.977 55 T CB -0.161 68.839 68.868 0.221 0.000 1.180 55 T HN 0.407 nan 8.240 nan 0.000 0.490 56 G N 1.840 110.723 108.800 0.138 0.000 2.566 56 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.280 56 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.280 56 G C -0.168 174.649 174.900 -0.138 0.000 1.225 56 G CA 0.402 45.531 45.100 0.049 0.000 0.966 56 G HN 1.706 nan 8.290 nan 0.000 0.560 57 V N -2.819 116.926 119.914 -0.282 0.000 2.864 57 V HA 0.798 4.918 4.120 -0.000 0.000 0.314 57 V C 1.152 177.105 176.094 -0.234 0.000 1.073 57 V CA 0.518 62.541 62.300 -0.461 0.000 0.956 57 V CB 1.599 32.828 31.823 -0.990 0.000 1.023 57 V HN 1.133 nan 8.190 nan 0.000 0.435 58 Q N 1.325 121.009 119.800 -0.192 0.000 2.163 58 Q HA 0.106 4.445 4.340 -0.000 0.000 0.198 58 Q C 0.083 176.044 176.000 -0.066 0.000 0.954 58 Q CA 1.809 57.553 55.803 -0.099 0.000 0.851 58 Q CB 0.352 29.042 28.738 -0.080 0.000 0.928 58 Q HN 1.092 nan 8.270 nan 0.000 0.459 59 D N -2.333 118.038 120.400 -0.049 0.000 2.827 59 D HA -0.014 4.626 4.640 -0.000 0.000 0.336 59 D C 0.348 176.699 176.300 0.085 0.000 1.374 59 D CA -0.244 53.758 54.000 0.003 0.000 0.794 59 D CB -0.411 40.380 40.800 -0.016 0.000 1.364 59 D HN 0.101 nan 8.370 nan 0.000 0.464 60 I N -2.762 117.834 120.570 0.043 0.000 3.176 60 I HA 0.135 4.304 4.170 -0.000 0.000 0.275 60 I C 0.525 176.651 176.117 0.016 0.000 1.298 60 I CA 0.577 61.878 61.300 0.002 0.000 1.445 60 I CB -0.536 37.415 38.000 -0.081 0.000 1.075 60 I HN 0.090 nan 8.210 nan 0.000 0.482 61 N N 1.059 119.771 118.700 0.021 0.000 2.398 61 N HA -0.007 4.733 4.740 -0.000 0.000 0.188 61 N C 0.103 175.617 175.510 0.007 0.000 1.122 61 N CA 0.323 53.378 53.050 0.007 0.000 0.866 61 N CB -0.371 38.107 38.487 -0.014 0.000 0.970 61 N HN 0.423 nan 8.380 nan 0.000 0.462 62 D N 1.481 121.898 120.400 0.028 0.000 2.401 62 D HA -0.044 4.595 4.640 -0.000 0.000 0.254 62 D C 1.130 177.350 176.300 -0.134 0.000 1.192 62 D CA 0.056 53.987 54.000 -0.115 0.000 0.885 62 D CB 0.933 41.554 40.800 -0.297 0.000 1.147 62 D HN 0.293 nan 8.370 nan 0.000 0.478 63 K N 3.952 124.239 120.400 -0.187 0.000 2.360 63 K HA -0.131 4.189 4.320 -0.000 0.000 0.201 63 K C 1.330 177.769 176.600 -0.269 0.000 1.046 63 K CA 0.565 56.736 56.287 -0.194 0.000 0.940 63 K CB 0.210 32.563 32.500 -0.245 0.000 0.748 63 K HN 0.188 nan 8.250 nan 0.000 0.465 64 R N 0.355 120.604 120.500 -0.419 0.000 2.115 64 R HA -0.021 4.318 4.340 -0.000 0.000 0.230 64 R C 1.935 178.077 176.300 -0.264 0.000 1.111 64 R CA 0.957 56.811 56.100 -0.410 0.000 0.976 64 R CB -0.673 29.320 30.300 -0.512 0.000 0.870 64 R HN 0.274 nan 8.270 nan 0.000 0.445 65 F N 1.407 121.107 119.950 -0.417 0.000 2.091 65 F HA -0.265 4.262 4.527 -0.000 0.000 0.299 65 F C 2.753 178.561 175.800 0.013 0.000 1.103 65 F CA 1.777 59.572 58.000 -0.342 0.000 1.228 65 F CB -0.633 37.932 39.000 -0.726 0.000 0.984 65 F HN 0.057 nan 8.300 nan 0.000 0.477 66 Q N 0.279 120.180 119.800 0.169 0.000 2.020 66 Q HA -0.135 4.205 4.340 -0.000 0.000 0.198 66 Q C 2.043 178.133 176.000 0.150 0.000 0.974 66 Q CA 1.687 57.579 55.803 0.147 0.000 0.829 66 Q CB -0.215 28.573 28.738 0.084 0.000 0.894 66 Q HN 0.226 nan 8.270 nan 0.000 0.433 67 E N -0.879 119.394 120.200 0.122 0.000 2.076 67 E HA -0.035 4.315 4.350 -0.000 0.000 0.190 67 E C 1.885 178.657 176.600 0.285 0.000 0.979 67 E CA 1.599 58.116 56.400 0.196 0.000 0.807 67 E CB -0.196 29.612 29.700 0.181 0.000 0.761 67 E HN 0.352 nan 8.360 nan 0.000 0.454 68 T N 0.357 115.108 114.554 0.329 0.000 3.044 68 T HA 0.040 4.390 4.350 -0.000 0.000 0.255 68 T C 1.288 176.341 174.700 0.590 0.000 1.073 68 T CA 0.391 62.759 62.100 0.447 0.000 1.125 68 T CB 0.027 69.183 68.868 0.480 0.000 0.908 68 T HN 0.046 nan 8.240 nan 0.000 0.480 69 F N 1.770 121.980 119.950 0.432 0.000 2.389 69 F HA 0.271 4.798 4.527 -0.001 0.000 0.275 69 F C 2.161 178.108 175.800 0.246 0.000 1.009 69 F CA 0.443 58.688 58.000 0.408 0.000 1.187 69 F CB -0.056 39.176 39.000 0.387 0.000 1.139 69 F HN -0.193 nan 8.300 nan 0.000 0.613 70 E N 0.609 120.836 120.200 0.044 0.000 2.085 70 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 70 E C 1.728 178.254 176.600 -0.123 0.000 0.994 70 E CA 1.716 58.031 56.400 -0.143 0.000 0.801 70 E CB -0.642 29.093 29.700 0.058 0.000 0.743 70 E HN 0.471 nan 8.360 nan 0.000 0.453 71 D N 0.118 120.500 120.400 -0.029 0.000 2.219 71 D HA -0.076 4.563 4.640 -0.000 0.000 0.205 71 D C 2.041 178.253 176.300 -0.146 0.000 0.970 71 D CA 0.471 54.445 54.000 -0.044 0.000 0.851 71 D CB 0.117 40.938 40.800 0.035 0.000 0.943 71 D HN 0.015 nan 8.370 nan 0.000 0.488 72 V N -0.201 119.582 119.914 -0.217 0.000 2.374 72 V HA -0.059 4.061 4.120 -0.000 0.000 0.241 72 V C 0.817 176.547 176.094 -0.607 0.000 1.034 72 V CA 0.788 62.813 62.300 -0.458 0.000 1.037 72 V CB -0.279 31.212 31.823 -0.553 0.000 0.682 72 V HN 0.028 nan 8.190 nan 0.000 0.463 73 F N 1.377 121.152 119.950 -0.292 0.000 2.752 73 F HA 0.235 4.761 4.527 -0.001 0.000 0.332 73 F C 1.576 177.202 175.800 -0.290 0.000 1.188 73 F CA 0.097 57.920 58.000 -0.295 0.000 1.296 73 F CB -0.284 38.460 39.000 -0.427 0.000 1.526 73 F HN 0.113 nan 8.300 nan 0.000 0.576 74 S N -2.627 112.999 115.700 -0.123 0.000 2.511 74 S HA -0.023 4.447 4.470 -0.000 0.000 0.214 74 S C 0.552 175.124 174.600 -0.046 0.000 0.997 74 S CA -0.462 57.681 58.200 -0.095 0.000 0.908 74 S CB -0.139 63.001 63.200 -0.100 0.000 0.803 74 S HN 0.435 nan 8.310 nan 0.000 0.504 75 D N 1.930 122.312 120.400 -0.031 0.000 2.525 75 D HA 0.009 4.649 4.640 -0.000 0.000 0.235 75 D C 0.992 177.298 176.300 0.010 0.000 1.137 75 D CA 0.172 54.165 54.000 -0.011 0.000 0.868 75 D CB 0.577 41.374 40.800 -0.004 0.000 1.180 75 D HN 0.211 nan 8.370 nan 0.000 0.465 76 R N 1.713 122.216 120.500 0.006 0.000 2.139 76 R HA -0.131 4.208 4.340 -0.000 0.000 0.243 76 R C 2.213 178.533 176.300 0.032 0.000 1.145 76 R CA 1.439 57.549 56.100 0.016 0.000 0.976 76 R CB -0.000 30.305 30.300 0.010 0.000 0.866 76 R HN 0.380 nan 8.270 nan 0.000 0.449 77 S N 0.627 116.345 115.700 0.030 0.000 2.428 77 S HA 0.007 4.476 4.470 -0.000 0.000 0.230 77 S C 1.706 176.344 174.600 0.064 0.000 1.014 77 S CA 0.709 58.931 58.200 0.036 0.000 0.957 77 S CB 0.068 63.277 63.200 0.016 0.000 0.784 77 S HN 0.257 nan 8.310 nan 0.000 0.499 78 L N 0.477 121.757 121.223 0.095 0.000 2.509 78 L HA 0.186 4.526 4.340 -0.000 0.000 0.222 78 L C 2.344 179.368 176.870 0.257 0.000 1.123 78 L CA 0.417 55.370 54.840 0.189 0.000 0.856 78 L CB -0.203 42.011 42.059 0.258 0.000 0.985 78 L HN 0.164 nan 8.230 nan 0.000 0.456 79 R N 0.146 120.732 120.500 0.144 0.000 2.210 79 R HA 0.017 4.356 4.340 -0.000 0.000 0.203 79 R C 1.579 177.954 176.300 0.124 0.000 1.010 79 R CA 0.443 56.615 56.100 0.121 0.000 1.008 79 R CB 0.161 30.495 30.300 0.056 0.000 0.923 79 R HN 0.251 nan 8.270 nan 0.000 0.469 80 K N 0.485 120.947 120.400 0.104 0.000 2.404 80 K HA 0.118 4.437 4.320 -0.000 0.000 0.194 80 K C 0.058 176.718 176.600 0.100 0.000 1.023 80 K CA 0.130 56.469 56.287 0.086 0.000 1.094 80 K CB 0.958 33.494 32.500 0.060 0.000 0.841 80 K HN -0.085 nan 8.250 nan 0.000 0.523 81 V N 3.241 123.233 119.914 0.130 0.000 2.459 81 V HA 0.293 4.413 4.120 -0.000 0.000 0.295 81 V C -2.512 173.687 176.094 0.174 0.000 1.029 81 V CA -2.762 59.606 62.300 0.115 0.000 0.874 81 V CB 1.766 33.617 31.823 0.046 0.000 0.985 81 V HN 0.005 nan 8.190 nan 0.000 0.438 82 P HA 0.163 nan 4.420 nan 0.000 0.271 82 P C -1.471 175.791 177.300 -0.064 0.000 1.218 82 P CA -0.124 62.984 63.100 0.013 0.000 0.780 82 P CB 0.513 32.108 31.700 -0.176 0.000 0.901 83 W N 1.802 122.894 121.300 -0.347 0.000 2.520 83 W HA 0.380 5.040 4.660 -0.000 0.000 0.323 83 W C -0.500 175.645 176.519 -0.624 0.000 1.062 83 W CA 0.202 57.333 57.345 -0.356 0.000 1.215 83 W CB 0.734 30.040 29.460 -0.257 0.000 1.340 83 W HN 0.273 nan 8.180 nan 0.000 0.516 84 Y N 2.258 122.589 120.300 0.052 0.000 2.335 84 Y HA 0.588 5.138 4.550 -0.000 0.000 0.338 84 Y C 0.066 175.903 175.900 -0.106 0.000 0.977 84 Y CA -1.228 56.865 58.100 -0.011 0.000 1.114 84 Y CB 1.028 39.511 38.460 0.039 0.000 1.182 84 Y HN -0.018 nan 8.280 nan 0.000 0.463 85 V N 5.249 125.069 119.914 -0.155 0.000 2.715 85 V HA 0.633 4.753 4.120 -0.000 0.000 0.310 85 V C -0.473 175.193 176.094 -0.712 0.000 1.054 85 V CA -0.795 61.198 62.300 -0.511 0.000 0.928 85 V CB 1.688 32.913 31.823 -0.998 0.000 1.007 85 V HN 0.613 nan 8.190 nan 0.000 0.437 86 L N 1.850 122.736 121.223 -0.562 0.000 2.277 86 L HA 1.104 5.444 4.340 -0.000 0.000 0.254 86 L C -0.227 176.499 176.870 -0.240 0.000 1.044 86 L CA -1.070 53.487 54.840 -0.471 0.000 0.842 86 L CB 1.449 43.447 42.059 -0.102 0.000 1.422 86 L HN 0.676 nan 8.230 nan 0.000 0.422 87 A N -0.712 122.160 122.820 0.087 0.000 2.312 87 A HA 0.926 5.246 4.320 -0.000 0.000 0.328 87 A C 0.106 177.699 177.584 0.014 0.000 1.158 87 A CA 0.072 52.207 52.037 0.162 0.000 0.821 87 A CB 0.750 19.960 19.000 0.350 0.000 1.170 87 A HN 1.180 nan 8.150 nan 0.000 0.490 88 G N -0.418 108.270 108.800 -0.187 0.000 2.753 88 G HA2 0.372 4.331 3.960 -0.000 0.000 0.285 88 G HA3 0.372 4.331 3.960 -0.000 0.000 0.285 88 G C 0.583 175.450 174.900 -0.056 0.000 1.344 88 G CA 0.007 44.793 45.100 -0.525 0.000 1.050 88 G HN 0.757 nan 8.290 nan 0.000 0.532 89 N N -1.156 117.563 118.700 0.033 0.000 2.149 89 N HA -0.171 4.569 4.740 -0.000 0.000 0.188 89 N C 1.747 177.287 175.510 0.049 0.000 1.019 89 N CA 1.580 54.696 53.050 0.110 0.000 0.857 89 N CB -0.152 38.436 38.487 0.168 0.000 0.997 89 N HN 0.550 nan 8.380 nan 0.000 0.426 90 H N -0.409 118.770 119.070 0.182 0.000 2.462 90 H HA -0.040 4.516 4.556 -0.001 0.000 0.292 90 H C 0.864 176.257 175.328 0.107 0.000 1.049 90 H CA 1.187 57.354 56.048 0.198 0.000 1.334 90 H CB 0.058 29.989 29.762 0.282 0.000 1.404 90 H HN 0.453 nan 8.280 nan 0.000 0.544 91 D N 0.326 120.796 120.400 0.117 0.000 2.144 91 D HA -0.130 4.510 4.640 -0.000 0.000 0.199 91 D C 1.788 178.098 176.300 0.017 0.000 0.984 91 D CA 0.915 54.955 54.000 0.067 0.000 0.834 91 D CB -0.234 40.603 40.800 0.062 0.000 0.955 91 D HN 0.559 nan 8.370 nan 0.000 0.465 92 H N 0.263 119.361 119.070 0.047 0.000 2.546 92 H HA 0.084 4.640 4.556 -0.000 0.000 0.277 92 H C 2.103 177.452 175.328 0.036 0.000 1.004 92 H CA 0.238 56.310 56.048 0.040 0.000 1.231 92 H CB 0.409 30.189 29.762 0.030 0.000 1.382 92 H HN 0.164 nan 8.280 nan 0.000 0.580 93 L N -0.196 121.106 121.223 0.133 0.000 2.478 93 L HA 0.043 4.382 4.340 -0.000 0.000 0.223 93 L C 1.661 178.581 176.870 0.083 0.000 1.140 93 L CA 0.306 55.209 54.840 0.105 0.000 0.842 93 L CB -0.004 42.124 42.059 0.116 0.000 0.953 93 L HN 0.143 nan 8.230 nan 0.000 0.452 94 G N -0.992 107.841 108.800 0.055 0.000 3.099 94 G HA2 0.213 4.173 3.960 -0.000 0.000 0.151 94 G HA3 0.213 4.173 3.960 -0.000 0.000 0.151 94 G C -0.415 174.472 174.900 -0.022 0.000 1.265 94 G CA -0.537 44.569 45.100 0.010 0.000 0.981 94 G HN 0.002 nan 8.290 nan 0.000 0.601 95 N N 0.681 119.350 118.700 -0.051 0.000 2.485 95 N HA 0.265 5.005 4.740 -0.000 0.000 0.243 95 N C 1.097 176.555 175.510 -0.088 0.000 0.987 95 N CA -0.333 52.679 53.050 -0.062 0.000 0.940 95 N CB 2.114 40.571 38.487 -0.050 0.000 1.122 95 N HN 0.068 nan 8.380 nan 0.000 0.509 96 V N 1.593 121.421 119.914 -0.144 0.000 2.548 96 V HA -0.177 3.942 4.120 -0.000 0.000 0.249 96 V C 2.130 178.103 176.094 -0.201 0.000 1.055 96 V CA 1.378 63.560 62.300 -0.197 0.000 1.065 96 V CB -0.324 31.282 31.823 -0.362 0.000 0.681 96 V HN 0.601 nan 8.190 nan 0.000 0.462 97 S N 0.295 115.901 115.700 -0.157 0.000 2.389 97 S HA -0.328 4.142 4.470 -0.000 0.000 0.231 97 S C 2.219 176.764 174.600 -0.091 0.000 1.052 97 S CA 1.838 59.957 58.200 -0.134 0.000 1.053 97 S CB -0.493 62.654 63.200 -0.089 0.000 0.886 97 S HN 0.696 nan 8.310 nan 0.000 0.456 98 A N 0.908 123.705 122.820 -0.038 0.000 1.902 98 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 98 A C 2.084 179.753 177.584 0.141 0.000 1.181 98 A CA 1.565 53.626 52.037 0.040 0.000 0.623 98 A CB -0.613 18.424 19.000 0.062 0.000 0.818 98 A HN 0.618 nan 8.150 nan 0.000 0.443 99 Q N -0.655 119.254 119.800 0.181 0.000 2.119 99 Q HA -0.078 4.262 4.340 -0.000 0.000 0.201 99 Q C 2.048 178.249 176.000 0.336 0.000 0.972 99 Q CA 1.338 57.397 55.803 0.427 0.000 0.847 99 Q CB -0.307 28.804 28.738 0.622 0.000 0.903 99 Q HN 0.743 nan 8.270 nan 0.000 0.433 100 I N 0.811 121.290 120.570 -0.153 0.000 2.142 100 I HA -0.270 3.899 4.170 -0.000 0.000 0.240 100 I C 2.439 178.556 176.117 0.000 0.000 1.078 100 I CA 1.049 62.219 61.300 -0.216 0.000 1.343 100 I CB -0.406 37.358 38.000 -0.394 0.000 1.046 100 I HN 0.142 nan 8.210 nan 0.000 0.405 101 A N -0.207 122.595 122.820 -0.030 0.000 1.972 101 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 101 A C 2.245 179.796 177.584 -0.055 0.000 1.169 101 A CA 1.358 53.368 52.037 -0.044 0.000 0.635 101 A CB -1.051 17.913 19.000 -0.061 0.000 0.810 101 A HN 0.533 nan 8.150 nan 0.000 0.446 102 Y N 1.551 121.716 120.300 -0.225 0.000 2.384 102 Y HA -0.194 4.355 4.550 -0.001 0.000 0.289 102 Y C 2.542 178.332 175.900 -0.183 0.000 1.152 102 Y CA 1.240 59.056 58.100 -0.473 0.000 1.258 102 Y CB -0.321 37.493 38.460 -1.077 0.000 0.979 102 Y HN 0.347 nan 8.280 nan 0.000 0.549 103 S N -0.126 115.671 115.700 0.161 0.000 2.420 103 S HA -0.178 4.292 4.470 -0.000 0.000 0.237 103 S C 1.692 176.272 174.600 -0.033 0.000 1.023 103 S CA 1.334 59.638 58.200 0.174 0.000 0.991 103 S CB -0.166 63.145 63.200 0.185 0.000 0.792 103 S HN 0.396 nan 8.310 nan 0.000 0.488 104 K N 0.523 120.859 120.400 -0.107 0.000 2.418 104 K HA 0.274 4.594 4.320 -0.000 0.000 0.195 104 K C 1.427 177.909 176.600 -0.196 0.000 1.035 104 K CA 0.396 56.607 56.287 -0.126 0.000 1.003 104 K CB -0.083 32.351 32.500 -0.109 0.000 0.793 104 K HN 0.428 nan 8.250 nan 0.000 0.494 105 I N -0.389 119.972 120.570 -0.349 0.000 3.194 105 I HA -0.028 4.142 4.170 -0.000 0.000 0.271 105 I C 0.899 176.750 176.117 -0.445 0.000 1.150 105 I CA 0.070 61.107 61.300 -0.437 0.000 1.440 105 I CB 0.387 38.005 38.000 -0.637 0.000 1.276 105 I HN -0.135 nan 8.210 nan 0.000 0.457 106 S N 0.726 116.080 115.700 -0.578 0.000 2.480 106 S HA 0.249 4.718 4.470 -0.000 0.000 0.286 106 S C 0.871 175.416 174.600 -0.091 0.000 1.180 106 S CA -0.609 57.398 58.200 -0.321 0.000 1.075 106 S CB 1.133 64.124 63.200 -0.348 0.000 0.996 106 S HN 0.087 nan 8.310 nan 0.000 0.487 107 K N 3.119 123.505 120.400 -0.023 0.000 2.025 107 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 107 K C 2.248 178.893 176.600 0.075 0.000 1.049 107 K CA 1.514 57.813 56.287 0.020 0.000 0.933 107 K CB -0.140 32.373 32.500 0.022 0.000 0.714 107 K HN 0.774 nan 8.250 nan 0.000 0.438 108 R N 0.067 120.645 120.500 0.130 0.000 2.189 108 R HA -0.065 4.274 4.340 -0.000 0.000 0.218 108 R C 0.803 177.236 176.300 0.222 0.000 1.074 108 R CA 0.343 56.555 56.100 0.187 0.000 0.991 108 R CB -0.312 30.148 30.300 0.266 0.000 0.883 108 R HN 0.194 nan 8.270 nan 0.000 0.457 109 W N 3.279 124.600 121.300 0.034 0.000 2.437 109 W HA 0.252 4.912 4.660 -0.000 0.000 0.312 109 W C -1.397 175.146 176.519 0.040 0.000 1.242 109 W CA -0.390 56.974 57.345 0.031 0.000 1.340 109 W CB 0.467 29.962 29.460 0.058 0.000 1.327 109 W HN 0.130 nan 8.180 nan 0.000 0.476 110 N N 7.507 126.118 118.700 -0.149 0.000 2.479 110 N HA 0.278 5.018 4.740 -0.000 0.000 0.261 110 N C -1.525 173.929 175.510 -0.093 0.000 0.979 110 N CA -0.390 52.624 53.050 -0.059 0.000 0.930 110 N CB 1.442 39.915 38.487 -0.023 0.000 1.172 110 N HN 0.474 nan 8.380 nan 0.000 0.499 111 F N 4.594 124.439 119.950 -0.175 0.000 2.971 111 F HA 0.271 4.798 4.527 -0.000 0.000 0.373 111 F C -1.833 173.850 175.800 -0.195 0.000 1.288 111 F CA -1.786 56.113 58.000 -0.169 0.000 1.204 111 F CB 1.802 40.825 39.000 0.038 0.000 1.852 111 F HN 0.301 nan 8.300 nan 0.000 0.624 112 P HA -0.018 nan 4.420 nan 0.000 0.222 112 P C -0.167 177.013 177.300 -0.201 0.000 1.153 112 P CA 0.918 63.881 63.100 -0.228 0.000 0.798 112 P CB 0.501 31.995 31.700 -0.343 0.000 0.796 113 S N -3.816 111.793 115.700 -0.152 0.000 2.643 113 S HA 0.357 4.827 4.470 -0.000 0.000 0.266 113 S C -2.785 171.886 174.600 0.118 0.000 1.130 113 S CA -1.071 57.044 58.200 -0.142 0.000 0.817 113 S CB 1.086 64.136 63.200 -0.250 0.000 1.107 113 S HN -0.298 nan 8.310 nan 0.000 0.471 114 P HA 0.163 nan 4.420 nan 0.000 0.218 114 P C 0.012 177.559 177.300 0.411 0.000 1.149 114 P CA 1.149 64.429 63.100 0.299 0.000 0.817 114 P CB -0.199 31.613 31.700 0.187 0.000 0.785 115 F N -1.783 118.253 119.950 0.144 0.000 2.588 115 F HA 0.719 5.245 4.527 -0.000 0.000 0.310 115 F C -0.807 174.976 175.800 -0.029 0.000 1.082 115 F CA -1.899 56.084 58.000 -0.028 0.000 0.929 115 F CB 0.957 39.795 39.000 -0.270 0.000 1.254 115 F HN -0.103 nan 8.300 nan 0.000 0.455 116 Y N -0.606 119.783 120.300 0.149 0.000 2.702 116 Y HA 0.589 5.139 4.550 -0.000 0.000 0.336 116 Y C -1.562 174.635 175.900 0.494 0.000 1.203 116 Y CA -1.795 56.443 58.100 0.230 0.000 1.072 116 Y CB 1.150 39.650 38.460 0.065 0.000 1.327 116 Y HN 0.989 nan 8.280 nan 0.000 0.456 117 R N 2.201 123.033 120.500 0.553 0.000 2.407 117 R HA 0.787 5.127 4.340 -0.000 0.000 0.303 117 R C -1.866 174.389 176.300 -0.075 0.000 0.981 117 R CA -0.610 55.598 56.100 0.180 0.000 0.905 117 R CB 1.060 31.523 30.300 0.272 0.000 1.099 117 R HN 0.873 nan 8.270 nan 0.000 0.459 118 L N 3.130 124.116 121.223 -0.395 0.000 2.346 118 L HA 0.451 4.791 4.340 -0.000 0.000 0.274 118 L C -0.766 175.703 176.870 -0.669 0.000 1.007 118 L CA -1.008 53.475 54.840 -0.596 0.000 0.818 118 L CB 1.974 43.559 42.059 -0.790 0.000 1.284 118 L HN 0.735 nan 8.230 nan 0.000 0.424 119 H N 1.956 120.501 119.070 -0.876 0.000 2.689 119 H HA 0.655 5.211 4.556 -0.001 0.000 0.346 119 H C -1.667 173.170 175.328 -0.818 0.000 1.037 119 H CA -0.382 55.283 56.048 -0.638 0.000 1.234 119 H CB 1.235 30.785 29.762 -0.353 0.000 1.572 119 H HN 0.296 nan 8.280 nan 0.000 0.524 120 F N 2.657 122.280 119.950 -0.545 0.000 2.577 120 F HA 0.405 4.931 4.527 -0.001 0.000 0.318 120 F C -0.448 175.152 175.800 -0.334 0.000 1.065 120 F CA -1.052 56.763 58.000 -0.308 0.000 0.929 120 F CB 1.996 40.874 39.000 -0.204 0.000 1.237 120 F HN 0.362 nan 8.300 nan 0.000 0.468 121 K N 1.912 122.367 120.400 0.090 0.000 2.292 121 K HA 0.594 4.914 4.320 -0.000 0.000 0.257 121 K C -1.044 175.609 176.600 0.089 0.000 0.940 121 K CA -0.319 56.007 56.287 0.065 0.000 0.811 121 K CB 0.973 33.533 32.500 0.100 0.000 1.120 121 K HN 0.593 nan 8.250 nan 0.000 0.428 122 I N 7.001 127.608 120.570 0.062 0.000 2.587 122 I HA 0.088 4.257 4.170 -0.000 0.000 0.284 122 I C -1.882 174.263 176.117 0.047 0.000 1.134 122 I CA -1.677 59.650 61.300 0.044 0.000 1.410 122 I CB 0.555 38.571 38.000 0.026 0.000 1.392 122 I HN 0.492 nan 8.210 nan 0.000 0.545 123 P HA -0.023 nan 4.420 nan 0.000 0.266 123 P C -0.386 176.934 177.300 0.032 0.000 1.195 123 P CA 0.162 63.288 63.100 0.043 0.000 0.768 123 P CB 0.426 32.150 31.700 0.040 0.000 0.838 124 Q N -1.937 117.883 119.800 0.033 0.000 2.465 124 Q HA -0.156 4.184 4.340 -0.000 0.000 0.248 124 Q C 0.284 176.301 176.000 0.028 0.000 0.819 124 Q CA 1.756 57.575 55.803 0.027 0.000 1.219 124 Q CB -2.865 25.886 28.738 0.020 0.000 1.472 124 Q HN 0.749 nan 8.270 nan 0.000 0.630 125 T N -2.994 111.581 114.554 0.035 0.000 2.804 125 T HA 0.586 4.935 4.350 -0.000 0.000 0.290 125 T C 0.585 175.312 174.700 0.045 0.000 1.099 125 T CA -0.187 61.936 62.100 0.038 0.000 1.011 125 T CB 1.120 70.014 68.868 0.042 0.000 1.291 125 T HN 0.056 nan 8.240 nan 0.000 0.523 126 N N -0.492 118.236 118.700 0.047 0.000 2.235 126 N HA 0.163 4.903 4.740 -0.000 0.000 0.209 126 N C -0.287 175.261 175.510 0.063 0.000 1.122 126 N CA -0.355 52.726 53.050 0.052 0.000 0.845 126 N CB -0.091 38.422 38.487 0.043 0.000 1.004 126 N HN 0.418 nan 8.380 nan 0.000 0.499 127 V N 1.726 121.682 119.914 0.070 0.000 2.427 127 V HA 0.318 4.437 4.120 -0.000 0.000 0.268 127 V C 0.379 176.525 176.094 0.086 0.000 1.046 127 V CA -0.612 61.745 62.300 0.094 0.000 0.970 127 V CB 0.334 32.234 31.823 0.129 0.000 1.001 127 V HN 0.459 nan 8.190 nan 0.000 0.476 128 S N 4.578 120.323 115.700 0.074 0.000 2.593 128 S HA 0.854 5.324 4.470 -0.000 0.000 0.297 128 S C -0.787 173.816 174.600 0.006 0.000 1.112 128 S CA -0.802 57.383 58.200 -0.025 0.000 1.043 128 S CB 2.134 65.298 63.200 -0.059 0.000 1.054 128 S HN 0.372 nan 8.310 nan 0.000 0.516 129 V N 1.129 120.982 119.914 -0.102 0.000 2.577 129 V HA 0.763 4.883 4.120 -0.000 0.000 0.303 129 V C 0.033 176.049 176.094 -0.129 0.000 1.042 129 V CA -0.693 61.611 62.300 0.007 0.000 0.872 129 V CB 1.282 33.155 31.823 0.083 0.000 0.998 129 V HN 1.231 nan 8.190 nan 0.000 0.423 130 A N 6.121 128.870 122.820 -0.117 0.000 2.312 130 A HA 0.929 5.249 4.320 -0.000 0.000 0.326 130 A C -0.678 176.704 177.584 -0.338 0.000 1.172 130 A CA -0.489 51.361 52.037 -0.312 0.000 0.821 130 A CB 0.657 19.453 19.000 -0.340 0.000 1.166 130 A HN 0.781 nan 8.150 nan 0.000 0.493 131 I N 1.852 122.120 120.570 -0.504 0.000 2.447 131 I HA 0.313 4.482 4.170 -0.000 0.000 0.287 131 I C -1.446 174.339 176.117 -0.554 0.000 1.023 131 I CA -0.188 60.888 61.300 -0.373 0.000 1.083 131 I CB 1.684 39.546 38.000 -0.230 0.000 1.245 131 I HN 0.527 nan 8.210 nan 0.000 0.434 132 F N 6.118 126.049 119.950 -0.031 0.000 2.391 132 F HA 0.448 4.975 4.527 -0.001 0.000 0.359 132 F C 0.303 176.104 175.800 0.002 0.000 1.122 132 F CA -0.607 57.403 58.000 0.017 0.000 1.120 132 F CB 0.995 40.011 39.000 0.026 0.000 1.142 132 F HN 0.195 nan 8.300 nan 0.000 0.483 133 M N 5.566 125.155 119.600 -0.020 0.000 2.157 133 M HA 0.419 4.898 4.480 -0.000 0.000 0.354 133 M C -0.556 175.773 176.300 0.049 0.000 1.170 133 M CA -0.186 55.005 55.300 -0.182 0.000 1.060 133 M CB 1.133 33.246 32.600 -0.811 0.000 1.615 133 M HN 0.501 nan 8.290 nan 0.000 0.460 134 L N 1.647 122.951 121.223 0.135 0.000 2.322 134 L HA 0.510 4.850 4.340 -0.000 0.000 0.269 134 L C 0.191 177.168 176.870 0.178 0.000 1.012 134 L CA -0.777 54.184 54.840 0.202 0.000 0.815 134 L CB 1.806 43.986 42.059 0.201 0.000 1.295 134 L HN 0.539 nan 8.230 nan 0.000 0.438 135 D N 0.510 121.025 120.400 0.193 0.000 2.473 135 D HA 0.104 4.743 4.640 -0.000 0.000 0.226 135 D C 0.941 177.244 176.300 0.006 0.000 1.089 135 D CA -0.183 53.916 54.000 0.166 0.000 0.883 135 D CB 1.414 42.403 40.800 0.316 0.000 1.029 135 D HN 0.680 nan 8.370 nan 0.000 0.517 136 T N -0.470 114.019 114.554 -0.107 0.000 3.055 136 T HA -0.046 4.303 4.350 -0.000 0.000 0.265 136 T C 1.928 176.443 174.700 -0.309 0.000 1.111 136 T CA 0.397 62.379 62.100 -0.197 0.000 1.118 136 T CB 0.091 68.808 68.868 -0.253 0.000 0.909 136 T HN 0.138 nan 8.240 nan 0.000 0.501 137 V N 3.087 122.740 119.914 -0.436 0.000 2.307 137 V HA -0.152 3.967 4.120 -0.000 0.000 0.245 137 V C 3.246 179.202 176.094 -0.231 0.000 1.045 137 V CA 2.257 64.325 62.300 -0.386 0.000 1.024 137 V CB -1.406 29.978 31.823 -0.732 0.000 0.651 137 V HN 0.793 nan 8.190 nan 0.000 0.449 138 T N -1.663 112.769 114.554 -0.204 0.000 2.995 138 T HA -0.085 4.265 4.350 -0.000 0.000 0.269 138 T C 1.792 176.474 174.700 -0.031 0.000 1.091 138 T CA 1.165 63.226 62.100 -0.065 0.000 1.128 138 T CB -0.202 68.694 68.868 0.046 0.000 0.891 138 T HN 0.248 nan 8.240 nan 0.000 0.492 139 L N 0.340 121.538 121.223 -0.041 0.000 2.068 139 L HA 0.291 4.630 4.340 -0.000 0.000 0.204 139 L C 2.222 179.095 176.870 0.005 0.000 1.076 139 L CA 1.317 56.138 54.840 -0.031 0.000 0.753 139 L CB -0.499 41.535 42.059 -0.041 0.000 0.910 139 L HN 0.415 nan 8.230 nan 0.000 0.439 140 c N -0.673 117.957 118.600 0.049 0.000 3.097 140 c HA 0.747 5.317 4.570 -0.000 0.000 0.335 140 c C 1.079 175.218 174.090 0.081 0.000 1.283 140 c CA -0.101 56.281 56.329 0.088 0.000 1.778 140 c CB -0.844 41.772 42.510 0.177 0.000 2.365 140 c HN 0.769 nan 8.230 nan 0.000 0.627 141 G N 1.243 110.092 108.800 0.081 0.000 2.462 141 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.685 141 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.685 141 G C -1.266 173.699 174.900 0.108 0.000 1.295 141 G CA -0.905 44.229 45.100 0.056 0.000 0.941 141 G HN 0.365 nan 8.290 nan 0.000 0.554 142 N N -0.126 118.611 118.700 0.062 0.000 2.530 142 N HA 0.522 5.261 4.740 -0.000 0.000 0.273 142 N C -0.120 175.427 175.510 0.062 0.000 1.173 142 N CA 0.777 53.876 53.050 0.082 0.000 0.967 142 N CB 1.529 40.045 38.487 0.047 0.000 1.109 142 N HN 0.726 nan 8.380 nan 0.000 0.453 143 S N 1.317 117.073 115.700 0.092 0.000 2.673 143 S HA 0.064 4.534 4.470 -0.000 0.000 0.256 143 S C -1.574 173.107 174.600 0.134 0.000 1.141 143 S CA -0.892 57.300 58.200 -0.013 0.000 1.109 143 S CB 0.214 63.170 63.200 -0.407 0.000 1.101 143 S HN 0.521 nan 8.310 nan 0.000 0.471 144 D N 2.971 123.449 120.400 0.129 0.000 2.425 144 D HA 0.062 4.701 4.640 -0.000 0.000 0.247 144 D C 0.502 176.981 176.300 0.298 0.000 1.147 144 D CA 0.078 54.206 54.000 0.214 0.000 0.879 144 D CB 1.129 42.052 40.800 0.205 0.000 1.179 144 D HN 0.530 nan 8.370 nan 0.000 0.456 145 D N 2.696 123.374 120.400 0.464 0.000 2.182 145 D HA -0.172 4.468 4.640 -0.000 0.000 0.201 145 D C 0.895 177.017 176.300 -0.296 0.000 0.986 145 D CA 1.144 55.107 54.000 -0.061 0.000 0.847 145 D CB -0.032 40.488 40.800 -0.468 0.000 0.942 145 D HN 0.462 nan 8.370 nan 0.000 0.467 146 F N -0.407 119.690 119.950 0.245 0.000 2.639 146 F HA 0.327 4.854 4.527 -0.001 0.000 0.302 146 F C 0.561 176.396 175.800 0.059 0.000 1.097 146 F CA -0.198 57.842 58.000 0.067 0.000 1.294 146 F CB 0.197 39.165 39.000 -0.053 0.000 1.027 146 F HN -0.230 nan 8.300 nan 0.000 0.550 147 L N -1.303 120.045 121.223 0.209 0.000 2.279 147 L HA 0.458 4.798 4.340 -0.000 0.000 0.262 147 L C 0.544 177.502 176.870 0.147 0.000 1.019 147 L CA -0.885 54.042 54.840 0.145 0.000 0.823 147 L CB 1.894 44.032 42.059 0.131 0.000 1.358 147 L HN -0.337 nan 8.230 nan 0.000 0.432 148 S N 0.670 116.428 115.700 0.096 0.000 3.208 148 S HA 0.276 4.746 4.470 -0.000 0.000 0.195 148 S C -0.338 174.328 174.600 0.110 0.000 1.394 148 S CA -0.516 57.748 58.200 0.106 0.000 1.127 148 S CB -0.353 62.882 63.200 0.059 0.000 1.282 148 S HN 0.437 nan 8.310 nan 0.000 0.513 149 Q N 1.290 121.163 119.800 0.121 0.000 2.227 149 Q HA 0.390 4.729 4.340 -0.000 0.000 0.245 149 Q C -0.295 175.713 176.000 0.014 0.000 0.926 149 Q CA -0.744 55.091 55.803 0.053 0.000 0.895 149 Q CB 0.746 29.504 28.738 0.034 0.000 1.230 149 Q HN 0.339 nan 8.270 nan 0.000 0.450 150 Q N 2.236 122.020 119.800 -0.026 0.000 2.257 150 Q HA 0.290 4.630 4.340 -0.000 0.000 0.255 150 Q C -2.245 173.696 176.000 -0.099 0.000 0.920 150 Q CA -2.063 53.692 55.803 -0.080 0.000 0.927 150 Q CB 1.149 29.852 28.738 -0.057 0.000 1.229 150 Q HN 0.366 nan 8.270 nan 0.000 0.433 151 P HA -0.072 nan 4.420 nan 0.000 0.263 151 P C 0.372 177.646 177.300 -0.043 0.000 1.247 151 P CA 0.363 63.399 63.100 -0.107 0.000 0.876 151 P CB 0.210 31.825 31.700 -0.142 0.000 0.928 152 E N 3.743 123.927 120.200 -0.025 0.000 2.000 152 E HA -0.137 4.212 4.350 -0.000 0.000 0.199 152 E C 0.311 176.909 176.600 -0.005 0.000 1.011 152 E CA 0.580 56.969 56.400 -0.019 0.000 0.836 152 E CB -0.097 29.594 29.700 -0.015 0.000 0.778 152 E HN 0.179 nan 8.360 nan 0.000 0.462 153 R N 0.307 120.809 120.500 0.003 0.000 2.680 153 R HA 0.398 4.738 4.340 -0.000 0.000 0.269 153 R C -2.721 173.587 176.300 0.013 0.000 1.026 153 R CA -2.756 53.349 56.100 0.010 0.000 0.889 153 R CB 1.531 31.835 30.300 0.007 0.000 1.241 153 R HN 0.167 nan 8.270 nan 0.000 0.463 154 P HA 0.143 nan 4.420 nan 0.000 0.272 154 P C 0.156 177.464 177.300 0.014 0.000 1.223 154 P CA -0.268 62.839 63.100 0.012 0.000 0.784 154 P CB 0.979 32.685 31.700 0.009 0.000 0.923 155 R N 1.471 121.980 120.500 0.016 0.000 2.096 155 R HA -0.176 4.164 4.340 -0.000 0.000 0.240 155 R C 0.266 176.580 176.300 0.023 0.000 1.139 155 R CA 1.713 57.826 56.100 0.022 0.000 0.952 155 R CB -0.220 30.097 30.300 0.028 0.000 0.854 155 R HN 0.458 nan 8.270 nan 0.000 0.436 156 D N 0.014 120.430 120.400 0.025 0.000 2.461 156 D HA 0.103 4.743 4.640 -0.000 0.000 0.240 156 D C 0.879 177.193 176.300 0.024 0.000 1.094 156 D CA -0.318 53.699 54.000 0.027 0.000 0.868 156 D CB 1.907 42.728 40.800 0.037 0.000 1.062 156 D HN -0.038 nan 8.370 nan 0.000 0.530 157 V N 4.070 123.995 119.914 0.019 0.000 2.407 157 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 157 V C 2.363 178.467 176.094 0.017 0.000 1.055 157 V CA 1.580 63.889 62.300 0.015 0.000 1.049 157 V CB -0.456 31.375 31.823 0.013 0.000 0.662 157 V HN 0.416 nan 8.190 nan 0.000 0.455 158 K N 0.600 121.013 120.400 0.022 0.000 2.097 158 K HA -0.150 4.169 4.320 -0.000 0.000 0.205 158 K C 1.891 178.512 176.600 0.035 0.000 1.050 158 K CA 1.490 57.793 56.287 0.026 0.000 0.938 158 K CB -0.517 32.000 32.500 0.028 0.000 0.718 158 K HN 0.353 nan 8.250 nan 0.000 0.442 159 L N 0.247 121.494 121.223 0.041 0.000 2.109 159 L HA 0.114 4.453 4.340 -0.000 0.000 0.207 159 L C 2.052 178.940 176.870 0.030 0.000 1.086 159 L CA 1.954 56.831 54.840 0.061 0.000 0.760 159 L CB -0.914 41.192 42.059 0.079 0.000 0.910 159 L HN 0.209 nan 8.230 nan 0.000 0.437 160 A N -0.145 122.681 122.820 0.010 0.000 1.877 160 A HA -0.226 4.093 4.320 -0.000 0.000 0.216 160 A C 2.433 179.996 177.584 -0.034 0.000 1.186 160 A CA 1.889 53.913 52.037 -0.021 0.000 0.620 160 A CB -0.548 18.447 19.000 -0.009 0.000 0.822 160 A HN 0.497 nan 8.150 nan 0.000 0.443 161 R N -1.013 119.482 120.500 -0.009 0.000 2.081 161 R HA -0.086 4.253 4.340 -0.000 0.000 0.235 161 R C 2.325 178.626 176.300 0.002 0.000 1.131 161 R CA 1.819 57.916 56.100 -0.004 0.000 0.960 161 R CB -0.816 29.489 30.300 0.009 0.000 0.856 161 R HN 0.535 nan 8.270 nan 0.000 0.436 162 T N 0.851 115.417 114.554 0.020 0.000 2.684 162 T HA -0.258 4.091 4.350 -0.000 0.000 0.267 162 T C 1.785 176.496 174.700 0.017 0.000 1.036 162 T CA 1.550 63.684 62.100 0.057 0.000 1.148 162 T CB -0.170 68.758 68.868 0.101 0.000 0.863 162 T HN 0.363 nan 8.240 nan 0.000 0.436 163 Q N -0.027 119.672 119.800 -0.170 0.000 2.046 163 Q HA -0.082 4.258 4.340 -0.000 0.000 0.200 163 Q C 2.342 178.235 176.000 -0.179 0.000 0.975 163 Q CA 1.096 56.561 55.803 -0.562 0.000 0.836 163 Q CB -0.243 27.965 28.738 -0.885 0.000 0.896 163 Q HN 0.376 nan 8.270 nan 0.000 0.428 164 L N 0.310 121.469 121.223 -0.106 0.000 2.046 164 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 164 L C 2.391 179.247 176.870 -0.023 0.000 1.077 164 L CA 2.220 57.027 54.840 -0.054 0.000 0.747 164 L CB -0.835 41.196 42.059 -0.047 0.000 0.896 164 L HN 0.192 nan 8.230 nan 0.000 0.432 165 S N -1.516 114.188 115.700 0.007 0.000 2.355 165 S HA -0.278 4.192 4.470 -0.000 0.000 0.222 165 S C 1.872 176.493 174.600 0.035 0.000 1.031 165 S CA 1.286 59.495 58.200 0.016 0.000 0.993 165 S CB -0.786 62.438 63.200 0.039 0.000 0.859 165 S HN 0.660 nan 8.310 nan 0.000 0.453 166 W N 1.711 122.957 121.300 -0.089 0.000 2.321 166 W HA -0.152 4.508 4.660 -0.000 0.000 0.306 166 W C 1.817 178.252 176.519 -0.141 0.000 1.217 166 W CA 1.552 58.862 57.345 -0.057 0.000 1.257 166 W CB -0.578 28.914 29.460 0.053 0.000 1.145 166 W HN 0.389 nan 8.180 nan 0.000 0.509 167 L N 1.652 122.807 121.223 -0.114 0.000 2.072 167 L HA -0.084 4.256 4.340 -0.000 0.000 0.205 167 L C 2.445 179.001 176.870 -0.523 0.000 1.079 167 L CA 2.054 56.610 54.840 -0.472 0.000 0.752 167 L CB -1.024 40.949 42.059 -0.144 0.000 0.906 167 L HN -0.105 nan 8.230 nan 0.000 0.436 168 K N -0.276 119.940 120.400 -0.307 0.000 2.032 168 K HA -0.217 4.103 4.320 -0.000 0.000 0.209 168 K C 2.138 178.482 176.600 -0.426 0.000 1.048 168 K CA 1.953 58.066 56.287 -0.289 0.000 0.927 168 K CB -0.161 32.257 32.500 -0.136 0.000 0.712 168 K HN 0.368 nan 8.250 nan 0.000 0.441 169 K N 0.526 120.706 120.400 -0.366 0.000 2.026 169 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 169 K C 2.280 178.584 176.600 -0.493 0.000 1.048 169 K CA 1.116 57.187 56.287 -0.359 0.000 0.929 169 K CB -0.022 32.336 32.500 -0.236 0.000 0.713 169 K HN 0.131 nan 8.250 nan 0.000 0.439 170 Q N 0.819 120.192 119.800 -0.712 0.000 2.077 170 Q HA -0.154 4.186 4.340 -0.000 0.000 0.206 170 Q C 2.286 177.805 176.000 -0.803 0.000 0.989 170 Q CA 1.438 56.731 55.803 -0.849 0.000 0.853 170 Q CB -0.305 27.531 28.738 -1.503 0.000 0.907 170 Q HN 0.380 nan 8.270 nan 0.000 0.418 171 L N -0.159 120.531 121.223 -0.888 0.000 2.056 171 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 171 L C 2.521 178.935 176.870 -0.760 0.000 1.078 171 L CA 0.946 55.360 54.840 -0.710 0.000 0.749 171 L CB -0.682 41.030 42.059 -0.577 0.000 0.901 171 L HN 0.125 nan 8.230 nan 0.000 0.433 172 A N 0.174 122.359 122.820 -1.058 0.000 1.908 172 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 172 A C 2.426 179.795 177.584 -0.357 0.000 1.181 172 A CA 1.957 53.450 52.037 -0.906 0.000 0.627 172 A CB -0.649 17.972 19.000 -0.633 0.000 0.818 172 A HN 0.420 nan 8.150 nan 0.000 0.445 173 A N -0.625 122.015 122.820 -0.300 0.000 2.072 173 A HA 0.531 4.850 4.320 -0.000 0.000 0.216 173 A C 1.445 178.981 177.584 -0.080 0.000 1.156 173 A CA 0.770 52.714 52.037 -0.155 0.000 0.701 173 A CB -0.817 18.094 19.000 -0.149 0.000 0.816 173 A HN 1.111 nan 8.150 nan 0.000 0.458 174 A N 0.439 123.216 122.820 -0.072 0.000 2.522 174 A HA 0.398 4.718 4.320 -0.000 0.000 0.256 174 A C 0.820 178.435 177.584 0.052 0.000 1.086 174 A CA -0.300 51.768 52.037 0.052 0.000 0.763 174 A CB 0.097 19.197 19.000 0.167 0.000 1.024 174 A HN 0.292 nan 8.150 nan 0.000 0.502 175 R N 1.665 122.203 120.500 0.063 0.000 2.393 175 R HA 0.143 4.483 4.340 -0.000 0.000 0.244 175 R C -0.325 176.017 176.300 0.070 0.000 0.920 175 R CA 0.005 56.138 56.100 0.054 0.000 1.076 175 R CB -0.530 29.795 30.300 0.041 0.000 1.119 175 R HN 0.789 nan 8.270 nan 0.000 0.524 176 E N 1.090 121.345 120.200 0.092 0.000 2.404 176 E HA -0.006 4.344 4.350 -0.000 0.000 0.261 176 E C 0.705 177.337 176.600 0.053 0.000 1.074 176 E CA 0.206 56.655 56.400 0.082 0.000 0.917 176 E CB 0.634 30.370 29.700 0.060 0.000 0.965 176 E HN 0.020 nan 8.360 nan 0.000 0.433 177 D N 1.005 121.432 120.400 0.046 0.000 2.144 177 D HA -0.148 4.491 4.640 -0.000 0.000 0.199 177 D C -0.070 176.134 176.300 -0.159 0.000 0.984 177 D CA 1.496 55.472 54.000 -0.040 0.000 0.834 177 D CB 0.063 40.863 40.800 0.000 0.000 0.955 177 D HN 0.384 nan 8.370 nan 0.000 0.465 178 Y N -0.327 119.987 120.300 0.024 0.000 2.446 178 Y HA 0.417 4.966 4.550 -0.000 0.000 0.345 178 Y C -0.126 175.800 175.900 0.043 0.000 0.984 178 Y CA -0.914 57.209 58.100 0.037 0.000 1.058 178 Y CB 2.356 40.838 38.460 0.037 0.000 1.220 178 Y HN -0.390 nan 8.280 nan 0.000 0.455 179 V N 5.078 125.122 119.914 0.217 0.000 2.487 179 V HA 0.481 4.600 4.120 -0.000 0.000 0.298 179 V C -0.569 175.644 176.094 0.198 0.000 1.028 179 V CA -0.821 61.594 62.300 0.192 0.000 0.860 179 V CB 1.704 33.665 31.823 0.230 0.000 0.991 179 V HN 0.591 nan 8.190 nan 0.000 0.427 180 L N 4.814 126.134 121.223 0.161 0.000 2.333 180 L HA 0.789 5.129 4.340 -0.000 0.000 0.269 180 L C -0.885 176.104 176.870 0.198 0.000 1.010 180 L CA -0.985 53.952 54.840 0.162 0.000 0.818 180 L CB 2.318 44.450 42.059 0.122 0.000 1.306 180 L HN 0.316 nan 8.230 nan 0.000 0.430 181 V N 1.023 121.079 119.914 0.237 0.000 2.656 181 V HA 0.829 4.949 4.120 -0.000 0.000 0.307 181 V C -0.314 175.905 176.094 0.208 0.000 1.051 181 V CA -0.518 61.970 62.300 0.312 0.000 0.893 181 V CB 1.800 33.865 31.823 0.404 0.000 0.999 181 V HN 0.874 nan 8.190 nan 0.000 0.426 182 A N 2.659 125.558 122.820 0.132 0.000 2.414 182 A HA 1.039 5.358 4.320 -0.000 0.000 0.306 182 A C -0.135 177.479 177.584 0.050 0.000 1.054 182 A CA -0.025 51.977 52.037 -0.059 0.000 0.724 182 A CB 2.058 21.030 19.000 -0.047 0.000 1.267 182 A HN 1.438 nan 8.150 nan 0.000 0.418 183 G N -0.724 108.048 108.800 -0.047 0.000 2.623 183 G HA2 0.439 4.399 3.960 -0.000 0.000 0.290 183 G HA3 0.439 4.399 3.960 -0.000 0.000 0.290 183 G C -0.076 174.891 174.900 0.113 0.000 1.437 183 G CA -0.031 45.152 45.100 0.138 0.000 0.798 183 G HN 0.940 nan 8.290 nan 0.000 0.488 184 H N -0.309 118.761 119.070 -0.001 0.000 2.284 184 H HA 0.161 4.717 4.556 -0.000 0.000 0.304 184 H C 0.500 175.916 175.328 0.148 0.000 1.069 184 H CA 1.165 57.217 56.048 0.007 0.000 1.327 184 H CB -0.232 29.453 29.762 -0.127 0.000 1.387 184 H HN 0.352 nan 8.280 nan 0.000 0.498 185 Y N 1.842 122.097 120.300 -0.075 0.000 2.497 185 Y HA 0.173 4.723 4.550 -0.000 0.000 0.334 185 Y C -1.819 174.149 175.900 0.114 0.000 1.199 185 Y CA -3.450 54.566 58.100 -0.140 0.000 1.425 185 Y CB -0.475 37.895 38.460 -0.151 0.000 1.291 185 Y HN 0.287 nan 8.280 nan 0.000 0.562 186 P HA 0.090 nan 4.420 nan 0.000 0.275 186 P C 0.534 177.921 177.300 0.145 0.000 1.228 186 P CA -0.077 63.205 63.100 0.302 0.000 0.786 186 P CB 1.589 33.419 31.700 0.216 0.000 0.927 187 V N 1.361 121.335 119.914 0.099 0.000 2.231 187 V HA -0.062 4.057 4.120 -0.000 0.000 0.240 187 V C 0.641 176.388 176.094 -0.577 0.000 1.039 187 V CA 1.298 63.370 62.300 -0.380 0.000 0.998 187 V CB -0.827 30.718 31.823 -0.464 0.000 0.639 187 V HN 0.555 nan 8.190 nan 0.000 0.451 188 W N -0.661 120.576 121.300 -0.105 0.000 2.520 188 W HA 0.654 5.314 4.660 -0.000 0.000 0.323 188 W C 0.010 176.532 176.519 0.005 0.000 1.062 188 W CA -0.185 57.092 57.345 -0.114 0.000 1.215 188 W CB 1.430 30.738 29.460 -0.253 0.000 1.340 188 W HN 0.008 nan 8.180 nan 0.000 0.516 189 S N 2.859 118.720 115.700 0.268 0.000 2.535 189 S HA 0.289 4.759 4.470 -0.000 0.000 0.272 189 S C -0.060 174.628 174.600 0.147 0.000 1.149 189 S CA -0.759 57.556 58.200 0.191 0.000 0.888 189 S CB 0.637 63.934 63.200 0.162 0.000 1.110 189 S HN 0.609 nan 8.310 nan 0.000 0.463 190 I N 1.855 122.483 120.570 0.098 0.000 3.684 190 I HA 0.567 4.737 4.170 -0.000 0.000 0.304 190 I C 0.790 176.935 176.117 0.047 0.000 1.278 190 I CA -0.012 61.314 61.300 0.042 0.000 1.272 190 I CB -0.193 37.761 38.000 -0.077 0.000 1.029 190 I HN 0.494 nan 8.210 nan 0.000 0.458 191 A N 2.238 125.110 122.820 0.087 0.000 3.369 191 A HA 0.331 4.651 4.320 -0.000 0.000 0.186 191 A C 1.741 179.404 177.584 0.131 0.000 1.849 191 A CA 0.316 52.395 52.037 0.068 0.000 0.881 191 A CB -0.135 18.916 19.000 0.085 0.000 1.850 191 A HN 0.376 nan 8.150 nan 0.000 0.656 192 E N 0.095 120.288 120.200 -0.011 0.000 2.051 192 E HA -0.245 4.105 4.350 -0.000 0.000 0.192 192 E C 1.430 177.959 176.600 -0.118 0.000 0.991 192 E CA 1.874 58.197 56.400 -0.127 0.000 0.799 192 E CB -0.697 28.805 29.700 -0.329 0.000 0.748 192 E HN 0.753 nan 8.360 nan 0.000 0.449 193 H N 1.106 120.156 119.070 -0.033 0.000 2.465 193 H HA 0.214 4.770 4.556 -0.000 0.000 0.289 193 H C 1.484 176.527 175.328 -0.474 0.000 1.022 193 H CA 0.897 56.857 56.048 -0.147 0.000 1.340 193 H CB 0.121 29.795 29.762 -0.147 0.000 1.437 193 H HN 0.394 nan 8.280 nan 0.000 0.539 194 G N 1.331 109.987 108.800 -0.239 0.000 2.698 194 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.233 194 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.233 194 G C -2.549 172.250 174.900 -0.168 0.000 1.352 194 G CA -0.667 44.215 45.100 -0.363 0.000 0.879 194 G HN 0.141 nan 8.290 nan 0.000 0.567 195 P HA 0.317 nan 4.420 nan 0.000 0.268 195 P C 0.164 177.385 177.300 -0.132 0.000 1.204 195 P CA 0.328 63.388 63.100 -0.067 0.000 0.768 195 P CB 0.539 32.259 31.700 0.034 0.000 0.842 196 T N 2.531 116.993 114.554 -0.153 0.000 2.723 196 T HA 0.047 4.397 4.350 -0.000 0.000 0.297 196 T C 1.164 175.779 174.700 -0.141 0.000 0.925 196 T CA 0.195 62.212 62.100 -0.138 0.000 1.030 196 T CB -0.145 68.655 68.868 -0.113 0.000 0.905 196 T HN 0.473 nan 8.240 nan 0.000 0.502 197 H N 2.155 121.133 119.070 -0.153 0.000 2.319 197 H HA -0.159 4.396 4.556 -0.001 0.000 0.297 197 H C 2.409 177.663 175.328 -0.124 0.000 1.097 197 H CA 2.460 58.430 56.048 -0.129 0.000 1.285 197 H CB -0.237 29.477 29.762 -0.080 0.000 1.368 197 H HN 0.819 nan 8.280 nan 0.000 0.495 198 c N 0.215 118.829 118.600 0.024 0.000 2.391 198 c HA -0.168 4.401 4.570 -0.000 0.000 0.276 198 c C 2.653 176.682 174.090 -0.102 0.000 1.217 198 c CA 1.457 57.777 56.329 -0.016 0.000 1.766 198 c CB -1.424 41.094 42.510 0.015 0.000 2.046 198 c HN 0.647 nan 8.230 nan 0.000 0.475 199 L N 0.363 121.500 121.223 -0.144 0.000 2.179 199 L HA -0.023 4.317 4.340 -0.000 0.000 0.208 199 L C 2.737 179.415 176.870 -0.320 0.000 1.096 199 L CA 0.890 55.604 54.840 -0.211 0.000 0.779 199 L CB -0.670 41.262 42.059 -0.213 0.000 0.922 199 L HN 0.237 nan 8.230 nan 0.000 0.443 200 V N 0.375 120.035 119.914 -0.423 0.000 2.392 200 V HA -0.282 3.837 4.120 -0.000 0.000 0.249 200 V C 2.446 178.341 176.094 -0.331 0.000 1.059 200 V CA 1.784 63.770 62.300 -0.523 0.000 1.051 200 V CB -0.536 30.891 31.823 -0.661 0.000 0.658 200 V HN 0.460 nan 8.190 nan 0.000 0.455 201 K N -0.637 119.583 120.400 -0.299 0.000 2.067 201 K HA -0.041 4.278 4.320 -0.000 0.000 0.203 201 K C 2.193 178.720 176.600 -0.122 0.000 1.048 201 K CA 0.875 57.047 56.287 -0.191 0.000 0.954 201 K CB -0.139 32.266 32.500 -0.158 0.000 0.737 201 K HN 0.409 nan 8.250 nan 0.000 0.444 202 Q N 0.195 119.924 119.800 -0.118 0.000 2.297 202 Q HA 0.019 4.359 4.340 -0.000 0.000 0.203 202 Q C 1.967 177.913 176.000 -0.090 0.000 0.931 202 Q CA 0.706 56.459 55.803 -0.083 0.000 0.885 202 Q CB 0.237 28.935 28.738 -0.065 0.000 0.991 202 Q HN 0.178 nan 8.270 nan 0.000 0.498 203 L N 0.143 121.286 121.223 -0.134 0.000 2.433 203 L HA 0.179 4.518 4.340 -0.000 0.000 0.200 203 L C 2.426 179.222 176.870 -0.124 0.000 1.059 203 L CA 0.979 55.733 54.840 -0.144 0.000 0.835 203 L CB -0.362 41.558 42.059 -0.231 0.000 1.076 203 L HN -0.066 nan 8.230 nan 0.000 0.481 204 R N 0.416 120.825 120.500 -0.153 0.000 2.134 204 R HA -0.175 4.165 4.340 -0.000 0.000 0.248 204 R C -0.756 175.548 176.300 0.007 0.000 1.143 204 R CA 2.468 58.531 56.100 -0.062 0.000 0.957 204 R CB -1.520 28.721 30.300 -0.099 0.000 0.867 204 R HN 0.334 nan 8.270 nan 0.000 0.441 205 P HA -0.060 nan 4.420 nan 0.000 0.223 205 P C 1.025 178.317 177.300 -0.014 0.000 1.151 205 P CA 0.985 64.082 63.100 -0.004 0.000 0.787 205 P CB -0.040 31.650 31.700 -0.017 0.000 0.788 206 L N -1.621 119.608 121.223 0.011 0.000 2.217 206 L HA -0.085 4.255 4.340 -0.000 0.000 0.211 206 L C 2.336 179.259 176.870 0.087 0.000 1.107 206 L CA 0.951 55.840 54.840 0.081 0.000 0.783 206 L CB -0.807 41.306 42.059 0.090 0.000 0.919 206 L HN -0.025 nan 8.230 nan 0.000 0.442 207 L N -0.206 121.048 121.223 0.051 0.000 2.007 207 L HA -0.129 4.211 4.340 -0.000 0.000 0.205 207 L C 2.921 179.820 176.870 0.049 0.000 1.073 207 L CA 1.268 56.147 54.840 0.065 0.000 0.744 207 L CB -0.774 41.321 42.059 0.061 0.000 0.898 207 L HN 0.200 nan 8.230 nan 0.000 0.435 208 A N -0.284 122.554 122.820 0.030 0.000 1.898 208 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 208 A C 2.345 179.892 177.584 -0.062 0.000 1.181 208 A CA 2.160 54.200 52.037 0.006 0.000 0.620 208 A CB -0.961 18.051 19.000 0.021 0.000 0.819 208 A HN 0.403 nan 8.150 nan 0.000 0.442 209 T N -1.118 113.346 114.554 -0.151 0.000 2.759 209 T HA -0.167 4.183 4.350 -0.000 0.000 0.269 209 T C 0.963 175.363 174.700 -0.499 0.000 1.042 209 T CA 1.762 63.639 62.100 -0.372 0.000 1.140 209 T CB -0.401 68.129 68.868 -0.564 0.000 0.864 209 T HN 0.566 nan 8.240 nan 0.000 0.455 210 Y N 0.503 120.793 120.300 -0.017 0.000 2.571 210 Y HA 0.465 5.015 4.550 -0.000 0.000 0.275 210 Y C 1.518 177.416 175.900 -0.004 0.000 1.179 210 Y CA -1.111 56.976 58.100 -0.022 0.000 1.242 210 Y CB -0.269 38.162 38.460 -0.048 0.000 1.126 210 Y HN 0.262 nan 8.280 nan 0.000 0.524 211 G N 0.967 109.813 108.800 0.077 0.000 2.350 211 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.298 211 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.298 211 G C -0.325 174.625 174.900 0.083 0.000 1.037 211 G CA 0.154 45.289 45.100 0.058 0.000 1.074 211 G HN 0.148 nan 8.290 nan 0.000 0.511 212 V N 0.468 120.439 119.914 0.095 0.000 2.461 212 V HA 0.312 4.432 4.120 -0.000 0.000 0.275 212 V C 1.783 177.931 176.094 0.090 0.000 1.047 212 V CA 0.597 62.965 62.300 0.113 0.000 0.955 212 V CB 1.248 33.144 31.823 0.122 0.000 0.988 212 V HN 0.497 nan 8.190 nan 0.000 0.471 213 T N 3.469 118.098 114.554 0.125 0.000 2.777 213 T HA 0.178 4.527 4.350 -0.000 0.000 0.266 213 T C 0.557 175.311 174.700 0.090 0.000 1.040 213 T CA 1.507 63.687 62.100 0.134 0.000 1.141 213 T CB 0.120 69.133 68.868 0.242 0.000 0.868 213 T HN 0.924 nan 8.240 nan 0.000 0.444 214 A N -0.310 122.564 122.820 0.090 0.000 2.604 214 A HA 0.619 4.938 4.320 -0.000 0.000 0.295 214 A C -2.123 175.516 177.584 0.091 0.000 1.067 214 A CA -0.793 51.266 52.037 0.037 0.000 0.683 214 A CB 0.857 19.927 19.000 0.116 0.000 1.281 214 A HN 0.218 nan 8.150 nan 0.000 0.407 215 Y N 1.299 121.529 120.300 -0.118 0.000 2.341 215 Y HA 0.696 5.245 4.550 -0.001 0.000 0.337 215 Y C -1.398 174.574 175.900 0.121 0.000 1.014 215 Y CA -1.196 56.914 58.100 0.018 0.000 1.111 215 Y CB 1.192 39.672 38.460 0.033 0.000 1.194 215 Y HN 0.542 nan 8.280 nan 0.000 0.462 216 L N 6.806 127.772 121.223 -0.428 0.000 2.329 216 L HA 0.670 5.010 4.340 -0.000 0.000 0.279 216 L C -0.328 176.240 176.870 -0.504 0.000 1.014 216 L CA -0.488 54.199 54.840 -0.256 0.000 0.814 216 L CB 1.227 43.268 42.059 -0.030 0.000 1.257 216 L HN 0.934 nan 8.230 nan 0.000 0.424 217 C N -0.550 118.639 119.300 -0.184 0.000 3.316 217 C HA 1.015 5.475 4.460 -0.000 0.000 0.360 217 C C 0.329 175.391 174.990 0.121 0.000 1.560 217 C CA 0.148 59.123 59.018 -0.072 0.000 1.229 217 C CB 1.325 29.054 27.740 -0.018 0.000 1.823 217 C HN 0.892 nan 8.230 nan 0.000 0.440 218 G N -1.455 107.421 108.800 0.128 0.000 3.259 218 G HA2 0.509 4.468 3.960 -0.000 0.000 0.193 218 G HA3 0.509 4.468 3.960 -0.000 0.000 0.193 218 G C 0.215 175.194 174.900 0.133 0.000 1.457 218 G CA 1.261 46.489 45.100 0.213 0.000 0.771 218 G HN 1.891 nan 8.290 nan 0.000 0.765 219 H N -0.744 118.279 119.070 -0.079 0.000 4.923 219 H HA -0.162 4.393 4.556 -0.001 0.000 0.073 219 H C -0.205 175.136 175.328 0.021 0.000 0.574 219 H CA 1.753 57.720 56.048 -0.135 0.000 1.046 219 H CB -1.303 28.241 29.762 -0.362 0.000 0.465 219 H HN 0.393 nan 8.280 nan 0.000 0.757 220 D N 0.651 121.104 120.400 0.089 0.000 2.308 220 D HA 0.192 4.832 4.640 -0.000 0.000 0.251 220 D C -0.028 176.373 176.300 0.168 0.000 1.127 220 D CA 0.047 54.071 54.000 0.041 0.000 0.876 220 D CB 0.273 41.145 40.800 0.119 0.000 1.176 220 D HN 0.586 nan 8.370 nan 0.000 0.446 221 H N 2.578 121.750 119.070 0.171 0.000 2.799 221 H HA 0.214 4.769 4.556 -0.000 0.000 0.225 221 H C -0.235 175.210 175.328 0.194 0.000 1.904 221 H CA -0.547 55.634 56.048 0.221 0.000 1.344 221 H CB -0.224 29.683 29.762 0.242 0.000 1.744 221 H HN 0.387 nan 8.280 nan 0.000 0.542 222 N N 0.398 119.283 118.700 0.308 0.000 3.387 222 N HA 0.325 5.064 4.740 -0.000 0.000 0.294 222 N C -1.799 173.853 175.510 0.237 0.000 1.519 222 N CA -0.952 52.220 53.050 0.205 0.000 0.875 222 N CB 1.518 40.071 38.487 0.111 0.000 1.657 222 N HN 0.020 nan 8.380 nan 0.000 0.527 223 L N -0.118 121.198 121.223 0.155 0.000 2.362 223 L HA 0.591 4.931 4.340 -0.000 0.000 0.275 223 L C -0.956 175.921 176.870 0.011 0.000 0.998 223 L CA -0.515 54.478 54.840 0.256 0.000 0.820 223 L CB 1.754 44.064 42.059 0.419 0.000 1.270 223 L HN 0.512 nan 8.230 nan 0.000 0.415 224 Q N 2.119 122.022 119.800 0.172 0.000 2.379 224 Q HA 0.446 4.786 4.340 -0.000 0.000 0.278 224 Q C -1.847 174.329 176.000 0.294 0.000 1.068 224 Q CA -0.834 55.018 55.803 0.081 0.000 0.816 224 Q CB 3.518 32.352 28.738 0.159 0.000 1.387 224 Q HN 0.451 nan 8.270 nan 0.000 0.413 225 Y N 2.027 122.399 120.300 0.119 0.000 2.350 225 Y HA 0.604 5.154 4.550 -0.001 0.000 0.338 225 Y C -2.007 174.037 175.900 0.241 0.000 0.961 225 Y CA -0.744 57.530 58.100 0.289 0.000 1.100 225 Y CB 0.891 39.591 38.460 0.401 0.000 1.179 225 Y HN 0.551 nan 8.280 nan 0.000 0.454 226 L N 4.941 125.920 121.223 -0.407 0.000 2.354 226 L HA 0.644 4.984 4.340 -0.000 0.000 0.264 226 L C -0.928 175.687 176.870 -0.424 0.000 1.008 226 L CA -0.795 53.889 54.840 -0.259 0.000 0.819 226 L CB 2.271 44.337 42.059 0.012 0.000 1.339 226 L HN 0.622 nan 8.230 nan 0.000 0.420 227 Q N 1.037 120.704 119.800 -0.222 0.000 2.289 227 Q HA 0.375 4.715 4.340 -0.000 0.000 0.270 227 Q C -1.792 174.015 176.000 -0.322 0.000 1.038 227 Q CA -0.729 54.996 55.803 -0.130 0.000 0.812 227 Q CB 2.448 31.197 28.738 0.020 0.000 1.300 227 Q HN 0.777 nan 8.270 nan 0.000 0.427 228 D N 1.677 121.882 120.400 -0.325 0.000 2.506 228 D HA 0.008 4.647 4.640 -0.000 0.000 0.272 228 D C 0.931 177.097 176.300 -0.223 0.000 1.214 228 D CA -0.242 53.324 54.000 -0.724 0.000 1.067 228 D CB 0.531 40.995 40.800 -0.560 0.000 1.117 228 D HN 0.620 nan 8.370 nan 0.000 0.578 229 E N -0.032 120.122 120.200 -0.076 0.000 2.409 229 E HA -0.180 4.170 4.350 -0.000 0.000 0.198 229 E C 0.124 176.743 176.600 0.032 0.000 1.024 229 E CA 0.773 57.195 56.400 0.036 0.000 0.861 229 E CB -0.843 28.914 29.700 0.094 0.000 0.788 229 E HN 0.571 nan 8.360 nan 0.000 0.521 230 N N 0.218 118.936 118.700 0.030 0.000 2.270 230 N HA 0.201 4.941 4.740 -0.000 0.000 0.198 230 N C 0.765 176.293 175.510 0.030 0.000 1.117 230 N CA 0.429 53.499 53.050 0.033 0.000 0.845 230 N CB 0.955 39.466 38.487 0.040 0.000 0.980 230 N HN 0.353 nan 8.380 nan 0.000 0.486 231 G N 0.064 108.881 108.800 0.027 0.000 2.179 231 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.260 231 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.260 231 G C 0.084 175.013 174.900 0.049 0.000 0.977 231 G CA -0.012 45.115 45.100 0.045 0.000 0.641 231 G HN 0.174 nan 8.290 nan 0.000 0.533 232 V N 1.460 121.389 119.914 0.025 0.000 2.529 232 V HA 0.494 4.614 4.120 -0.000 0.000 0.292 232 V C 1.470 177.486 176.094 -0.129 0.000 1.028 232 V CA 0.448 62.721 62.300 -0.045 0.000 1.074 232 V CB 0.969 32.758 31.823 -0.057 0.000 0.958 232 V HN 0.718 nan 8.190 nan 0.000 0.481 233 G N 4.055 112.793 108.800 -0.105 0.000 2.444 233 G HA2 0.449 4.409 3.960 -0.000 0.000 0.268 233 G HA3 0.449 4.409 3.960 -0.000 0.000 0.268 233 G C -1.187 173.474 174.900 -0.400 0.000 1.203 233 G CA -0.258 44.811 45.100 -0.051 0.000 0.835 233 G HN 0.624 nan 8.290 nan 0.000 0.543 234 Y N 1.066 121.378 120.300 0.021 0.000 2.447 234 Y HA 0.353 4.903 4.550 -0.001 0.000 0.325 234 Y C -0.030 176.013 175.900 0.239 0.000 0.976 234 Y CA -0.739 57.463 58.100 0.170 0.000 1.280 234 Y CB 2.030 40.613 38.460 0.204 0.000 1.104 234 Y HN 0.258 nan 8.280 nan 0.000 0.486 235 V N 5.732 125.886 119.914 0.400 0.000 2.348 235 V HA 0.256 4.375 4.120 -0.000 0.000 0.270 235 V C -0.246 176.079 176.094 0.385 0.000 1.037 235 V CA -0.630 61.965 62.300 0.490 0.000 0.872 235 V CB 1.250 33.269 31.823 0.326 0.000 1.002 235 V HN 0.615 nan 8.190 nan 0.000 0.464 236 L N 4.718 126.223 121.223 0.471 0.000 2.280 236 L HA 0.649 4.988 4.340 -0.000 0.000 0.287 236 L C 0.197 177.328 176.870 0.435 0.000 1.023 236 L CA 0.276 55.345 54.840 0.380 0.000 0.819 236 L CB 1.644 43.906 42.059 0.339 0.000 1.212 236 L HN 0.637 nan 8.230 nan 0.000 0.420 237 S N 3.228 119.142 115.700 0.356 0.000 2.279 237 S HA 0.526 4.995 4.470 -0.000 0.000 0.176 237 S C 0.216 175.035 174.600 0.364 0.000 1.554 237 S CA -0.189 58.234 58.200 0.372 0.000 1.242 237 S CB 0.565 63.947 63.200 0.303 0.000 1.163 237 S HN 0.816 nan 8.310 nan 0.000 0.449 238 G N 1.584 110.615 108.800 0.385 0.000 4.144 238 G HA2 0.526 4.485 3.960 -0.000 0.000 0.297 238 G HA3 0.526 4.485 3.960 -0.000 0.000 0.297 238 G C 0.402 175.567 174.900 0.441 0.000 1.090 238 G CA 0.040 45.406 45.100 0.442 0.000 0.870 238 G HN 0.800 nan 8.290 nan 0.000 0.532 239 A N -0.044 123.007 122.820 0.386 0.000 2.637 239 A HA 0.585 4.904 4.320 -0.000 0.000 0.293 239 A C 1.837 179.615 177.584 0.322 0.000 1.216 239 A CA 0.531 52.770 52.037 0.337 0.000 0.956 239 A CB 0.154 19.353 19.000 0.333 0.000 1.174 239 A HN 0.371 nan 8.150 nan 0.000 0.525 240 G N -0.144 108.866 108.800 0.350 0.000 2.598 240 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.215 240 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.215 240 G C 0.934 175.992 174.900 0.262 0.000 1.131 240 G CA 1.273 46.597 45.100 0.373 0.000 0.785 240 G HN 0.571 nan 8.290 nan 0.000 0.539 241 N N -2.173 116.584 118.700 0.094 0.000 2.065 241 N HA 0.161 4.901 4.740 -0.000 0.000 0.266 241 N C -0.591 174.734 175.510 -0.308 0.000 1.109 241 N CA -0.182 52.764 53.050 -0.174 0.000 0.763 241 N CB 0.566 38.809 38.487 -0.406 0.000 1.660 241 N HN 0.021 nan 8.380 nan 0.000 0.603 242 F N 0.677 120.631 119.950 0.007 0.000 2.611 242 F HA 0.691 5.218 4.527 -0.001 0.000 0.324 242 F C -0.029 175.813 175.800 0.069 0.000 1.061 242 F CA -0.762 57.222 58.000 -0.026 0.000 0.954 242 F CB 1.396 40.272 39.000 -0.207 0.000 1.301 242 F HN -0.220 nan 8.300 nan 0.000 0.482 243 M N 1.500 121.294 119.600 0.323 0.000 2.464 243 M HA 0.322 4.801 4.480 -0.000 0.000 0.308 243 M C -1.757 174.668 176.300 0.209 0.000 1.127 243 M CA -0.553 54.890 55.300 0.238 0.000 0.913 243 M CB 2.108 34.798 32.600 0.151 0.000 1.689 243 M HN 0.567 nan 8.290 nan 0.000 0.445 244 D N 4.012 124.520 120.400 0.180 0.000 2.736 244 D HA 0.428 5.067 4.640 -0.000 0.000 0.243 244 D C -2.212 174.137 176.300 0.081 0.000 1.304 244 D CA -1.186 52.884 54.000 0.116 0.000 0.934 244 D CB 2.991 43.855 40.800 0.107 0.000 1.382 244 D HN 0.218 nan 8.370 nan 0.000 0.571 245 P HA 0.030 nan 4.420 nan 0.000 0.249 245 P C 0.560 177.884 177.300 0.040 0.000 1.229 245 P CA -0.104 63.021 63.100 0.041 0.000 0.788 245 P CB 0.310 32.010 31.700 0.001 0.000 1.072 246 S N 1.026 116.733 115.700 0.012 0.000 2.573 246 S HA -0.025 4.445 4.470 -0.000 0.000 0.297 246 S C 0.803 175.360 174.600 -0.072 0.000 1.280 246 S CA 0.333 58.512 58.200 -0.035 0.000 1.061 246 S CB -0.102 63.068 63.200 -0.049 0.000 0.812 246 S HN 0.086 nan 8.310 nan 0.000 0.500 247 K N 3.332 123.659 120.400 -0.123 0.000 2.646 247 K HA 0.149 4.469 4.320 -0.000 0.000 0.206 247 K C 1.584 178.101 176.600 -0.137 0.000 1.069 247 K CA -0.362 55.816 56.287 -0.182 0.000 1.067 247 K CB 0.293 32.655 32.500 -0.229 0.000 0.807 247 K HN 0.623 nan 8.250 nan 0.000 0.482 248 R N 0.488 120.908 120.500 -0.133 0.000 2.139 248 R HA -0.172 4.168 4.340 -0.000 0.000 0.243 248 R C 0.510 176.602 176.300 -0.347 0.000 1.145 248 R CA 1.791 57.748 56.100 -0.238 0.000 0.976 248 R CB -0.026 30.099 30.300 -0.291 0.000 0.866 248 R HN 0.345 nan 8.270 nan 0.000 0.449 249 H N -1.014 118.019 119.070 -0.061 0.000 2.542 249 H HA 0.136 4.692 4.556 -0.000 0.000 0.283 249 H C 1.215 176.517 175.328 -0.043 0.000 1.059 249 H CA -0.160 55.868 56.048 -0.033 0.000 1.162 249 H CB 0.641 30.404 29.762 0.002 0.000 1.539 249 H HN 0.295 nan 8.280 nan 0.000 0.543 250 Q N 0.975 120.766 119.800 -0.014 0.000 2.217 250 Q HA -0.184 4.156 4.340 -0.000 0.000 0.209 250 Q C 1.623 177.591 176.000 -0.054 0.000 0.988 250 Q CA 1.424 57.194 55.803 -0.055 0.000 0.878 250 Q CB 0.169 28.845 28.738 -0.104 0.000 0.909 250 Q HN 0.421 nan 8.270 nan 0.000 0.424 251 R N -0.608 119.865 120.500 -0.046 0.000 2.276 251 R HA 0.021 4.361 4.340 -0.000 0.000 0.196 251 R C 1.149 177.429 176.300 -0.033 0.000 0.961 251 R CA 0.307 56.375 56.100 -0.053 0.000 1.024 251 R CB 0.370 30.638 30.300 -0.053 0.000 0.940 251 R HN 0.037 nan 8.270 nan 0.000 0.480 252 K N 0.382 120.798 120.400 0.027 0.000 2.444 252 K HA 0.138 4.458 4.320 -0.000 0.000 0.193 252 K C 0.235 176.859 176.600 0.040 0.000 1.024 252 K CA 0.222 56.556 56.287 0.078 0.000 1.077 252 K CB 0.534 33.153 32.500 0.198 0.000 0.833 252 K HN -0.079 nan 8.250 nan 0.000 0.517 253 V N 3.366 123.233 119.914 -0.079 0.000 2.398 253 V HA 0.218 4.338 4.120 -0.000 0.000 0.286 253 V C -2.312 173.464 176.094 -0.529 0.000 1.026 253 V CA -2.245 59.876 62.300 -0.297 0.000 0.868 253 V CB 1.493 33.217 31.823 -0.165 0.000 0.982 253 V HN -0.015 nan 8.190 nan 0.000 0.443 254 P HA -0.037 nan 4.420 nan 0.000 0.264 254 P C 0.169 177.034 177.300 -0.726 0.000 1.183 254 P CA 0.177 62.709 63.100 -0.947 0.000 0.763 254 P CB 0.241 30.985 31.700 -1.593 0.000 0.807 255 N N 2.227 120.684 118.700 -0.406 0.000 2.292 255 N HA -0.070 4.670 4.740 -0.000 0.000 0.258 255 N C 1.321 176.745 175.510 -0.143 0.000 1.261 255 N CA 1.615 54.531 53.050 -0.224 0.000 0.845 255 N CB -0.032 38.365 38.487 -0.149 0.000 1.064 255 N HN 0.728 nan 8.380 nan 0.000 0.471 256 G N 3.093 111.868 108.800 -0.043 0.000 2.225 256 G HA2 -0.307 3.652 3.960 -0.000 0.000 0.254 256 G HA3 -0.307 3.652 3.960 -0.000 0.000 0.254 256 G C 0.576 175.578 174.900 0.171 0.000 0.988 256 G CA 0.350 45.488 45.100 0.063 0.000 0.625 256 G HN 0.637 nan 8.290 nan 0.000 0.527 257 Y N -0.153 120.057 120.300 -0.150 0.000 2.153 257 Y HA 0.347 4.897 4.550 -0.001 0.000 0.289 257 Y C 1.964 177.800 175.900 -0.106 0.000 1.127 257 Y CA 0.388 58.383 58.100 -0.176 0.000 1.131 257 Y CB -0.766 37.465 38.460 -0.383 0.000 0.995 257 Y HN 0.368 nan 8.280 nan 0.000 0.505 258 L N 1.790 123.058 121.223 0.074 0.000 2.513 258 L HA 0.049 4.388 4.340 -0.000 0.000 0.272 258 L C 0.966 177.872 176.870 0.060 0.000 1.187 258 L CA 0.268 55.129 54.840 0.035 0.000 0.895 258 L CB 0.486 42.541 42.059 -0.007 0.000 1.147 258 L HN 0.038 nan 8.230 nan 0.000 0.483 259 R N 4.651 125.204 120.500 0.088 0.000 2.221 259 R HA 0.282 4.622 4.340 -0.000 0.000 0.195 259 R C -0.587 175.714 176.300 0.002 0.000 0.956 259 R CA 0.349 56.545 56.100 0.160 0.000 1.064 259 R CB 0.167 30.728 30.300 0.436 0.000 1.049 259 R HN 0.613 nan 8.270 nan 0.000 0.534 260 F N 1.230 120.992 119.950 -0.313 0.000 2.615 260 F HA 0.409 4.936 4.527 -0.001 0.000 0.312 260 F C -1.434 174.213 175.800 -0.254 0.000 1.119 260 F CA -0.986 56.667 58.000 -0.579 0.000 0.979 260 F CB 1.498 39.506 39.000 -1.654 0.000 1.266 260 F HN -0.060 nan 8.300 nan 0.000 0.444 261 H N 5.415 123.818 119.070 -1.113 0.000 2.865 261 H HA 0.381 4.937 4.556 -0.000 0.000 0.362 261 H C -2.429 172.341 175.328 -0.931 0.000 1.114 261 H CA -0.536 54.977 56.048 -0.892 0.000 1.208 261 H CB 2.092 31.627 29.762 -0.377 0.000 1.727 261 H HN 0.826 nan 8.280 nan 0.000 0.534 262 Y N 3.187 122.571 120.300 -1.526 0.000 2.331 262 Y HA 0.422 4.972 4.550 -0.001 0.000 0.326 262 Y C -0.327 175.110 175.900 -0.771 0.000 1.020 262 Y CA -0.087 57.459 58.100 -0.924 0.000 1.136 262 Y CB 1.646 39.848 38.460 -0.430 0.000 1.157 262 Y HN 0.822 nan 8.280 nan 0.000 0.444 263 G N 3.038 111.294 108.800 -0.907 0.000 4.299 263 G HA2 0.059 4.019 3.960 -0.000 0.000 0.290 263 G HA3 0.059 4.019 3.960 -0.000 0.000 0.290 263 G C -0.461 174.228 174.900 -0.352 0.000 1.019 263 G CA -0.328 44.517 45.100 -0.426 0.000 0.790 263 G HN 0.553 nan 8.290 nan 0.000 0.452 264 T N 1.481 115.644 114.554 -0.652 0.000 2.822 264 T HA 0.033 4.383 4.350 -0.000 0.000 0.288 264 T C 1.410 175.999 174.700 -0.185 0.000 0.991 264 T CA 0.590 62.444 62.100 -0.409 0.000 1.176 264 T CB 1.289 69.832 68.868 -0.542 0.000 0.951 264 T HN 0.350 nan 8.240 nan 0.000 0.526 265 E N 2.037 122.186 120.200 -0.086 0.000 2.130 265 E HA -0.168 4.181 4.350 -0.000 0.000 0.196 265 E C 1.484 178.090 176.600 0.010 0.000 0.998 265 E CA 1.591 57.980 56.400 -0.019 0.000 0.806 265 E CB 0.013 29.709 29.700 -0.006 0.000 0.738 265 E HN 0.810 nan 8.360 nan 0.000 0.459 266 D N -0.682 119.722 120.400 0.006 0.000 2.336 266 D HA 0.040 4.679 4.640 -0.000 0.000 0.228 266 D C 0.000 176.342 176.300 0.070 0.000 1.120 266 D CA -0.139 53.885 54.000 0.039 0.000 0.839 266 D CB 0.212 41.034 40.800 0.037 0.000 0.932 266 D HN -0.094 nan 8.370 nan 0.000 0.509 267 S N -0.153 115.592 115.700 0.075 0.000 2.601 267 S HA 0.242 4.712 4.470 -0.000 0.000 0.271 267 S C 0.955 175.650 174.600 0.158 0.000 1.305 267 S CA -0.709 57.585 58.200 0.156 0.000 1.022 267 S CB 0.672 64.004 63.200 0.221 0.000 0.940 267 S HN 0.287 nan 8.310 nan 0.000 0.525 268 L N 3.872 125.199 121.223 0.173 0.000 2.610 268 L HA 0.250 4.590 4.340 -0.000 0.000 0.232 268 L C 1.445 178.434 176.870 0.197 0.000 1.149 268 L CA 0.580 55.517 54.840 0.162 0.000 0.872 268 L CB -1.208 40.935 42.059 0.141 0.000 0.992 268 L HN 1.079 nan 8.230 nan 0.000 0.447 269 G N -0.682 108.262 108.800 0.240 0.000 2.545 269 G HA2 0.136 4.095 3.960 -0.000 0.000 0.216 269 G HA3 0.136 4.095 3.960 -0.000 0.000 0.216 269 G C -0.151 174.928 174.900 0.298 0.000 1.314 269 G CA -0.529 44.737 45.100 0.276 0.000 0.906 269 G HN 0.618 nan 8.290 nan 0.000 0.563 270 G N -2.365 106.635 108.800 0.332 0.000 2.325 270 G HA2 0.834 4.793 3.960 -0.000 0.000 0.295 270 G HA3 0.834 4.793 3.960 -0.000 0.000 0.295 270 G C -0.835 174.327 174.900 0.436 0.000 1.274 270 G CA 0.310 45.610 45.100 0.333 0.000 0.857 270 G HN 2.309 nan 8.290 nan 0.000 0.499 271 F N -2.265 117.794 119.950 0.181 0.000 2.779 271 F HA 0.911 5.437 4.527 -0.000 0.000 0.316 271 F C -0.302 175.529 175.800 0.052 0.000 1.164 271 F CA -1.170 56.912 58.000 0.136 0.000 0.924 271 F CB 1.257 40.311 39.000 0.089 0.000 1.348 271 F HN 1.202 nan 8.300 nan 0.000 0.467 272 A N 0.837 123.704 122.820 0.078 0.000 2.337 272 A HA 0.688 5.007 4.320 -0.000 0.000 0.329 272 A C -2.323 175.214 177.584 -0.077 0.000 1.146 272 A CA -0.655 51.230 52.037 -0.254 0.000 0.800 272 A CB 0.882 19.610 19.000 -0.454 0.000 1.220 272 A HN 0.909 nan 8.150 nan 0.000 0.472 273 Y N 2.474 122.560 120.300 -0.357 0.000 2.328 273 Y HA 0.557 5.107 4.550 -0.001 0.000 0.337 273 Y C -0.924 174.670 175.900 -0.511 0.000 0.966 273 Y CA -0.734 57.167 58.100 -0.332 0.000 1.136 273 Y CB 1.531 39.862 38.460 -0.215 0.000 1.170 273 Y HN 0.455 nan 8.280 nan 0.000 0.470 274 V N 6.282 125.478 119.914 -1.198 0.000 2.459 274 V HA 0.455 4.574 4.120 -0.000 0.000 0.295 274 V C -0.934 174.447 176.094 -1.188 0.000 1.029 274 V CA -0.884 60.694 62.300 -1.204 0.000 0.874 274 V CB 1.738 32.583 31.823 -1.630 0.000 0.985 274 V HN 0.737 nan 8.190 nan 0.000 0.438 275 E N 4.737 124.479 120.200 -0.763 0.000 2.224 275 E HA 0.627 4.977 4.350 -0.000 0.000 0.265 275 E C -1.343 175.014 176.600 -0.404 0.000 0.878 275 E CA -0.480 55.590 56.400 -0.551 0.000 0.759 275 E CB 2.717 32.178 29.700 -0.397 0.000 1.164 275 E HN 0.549 nan 8.360 nan 0.000 0.414 276 I N 2.745 123.101 120.570 -0.357 0.000 2.410 276 I HA 0.243 4.413 4.170 -0.000 0.000 0.286 276 I C 0.007 175.957 176.117 -0.278 0.000 1.009 276 I CA -0.432 60.625 61.300 -0.406 0.000 1.111 276 I CB 1.457 39.152 38.000 -0.508 0.000 1.262 276 I HN 0.504 nan 8.210 nan 0.000 0.443 277 S N 2.650 118.233 115.700 -0.195 0.000 2.798 277 S HA 0.339 4.809 4.470 -0.000 0.000 0.312 277 S C 1.042 175.681 174.600 0.065 0.000 1.122 277 S CA -0.073 58.090 58.200 -0.063 0.000 0.949 277 S CB 1.561 64.735 63.200 -0.044 0.000 1.235 277 S HN 0.630 nan 8.310 nan 0.000 0.552 278 S N -0.347 115.410 115.700 0.095 0.000 2.507 278 S HA -0.054 4.416 4.470 -0.000 0.000 0.235 278 S C 1.428 176.116 174.600 0.148 0.000 0.988 278 S CA 0.994 59.284 58.200 0.150 0.000 0.944 278 S CB -0.484 62.764 63.200 0.080 0.000 0.762 278 S HN 0.764 nan 8.310 nan 0.000 0.526 279 K N 1.578 122.048 120.400 0.116 0.000 2.190 279 K HA 0.103 4.423 4.320 -0.000 0.000 0.202 279 K C 0.570 177.247 176.600 0.129 0.000 1.045 279 K CA 0.877 57.216 56.287 0.086 0.000 0.976 279 K CB 0.268 32.790 32.500 0.036 0.000 0.849 279 K HN 0.748 nan 8.250 nan 0.000 0.468 280 E N -0.160 120.126 120.200 0.144 0.000 2.416 280 E HA 0.130 4.480 4.350 -0.000 0.000 0.280 280 E C -1.497 175.109 176.600 0.011 0.000 1.055 280 E CA -0.909 55.568 56.400 0.129 0.000 0.825 280 E CB 0.980 30.697 29.700 0.028 0.000 1.312 280 E HN 0.056 nan 8.360 nan 0.000 0.452 281 M N 2.502 122.100 119.600 -0.004 0.000 2.149 281 M HA 0.337 4.817 4.480 -0.000 0.000 0.342 281 M C -0.941 175.265 176.300 -0.155 0.000 1.068 281 M CA -0.148 55.049 55.300 -0.172 0.000 0.991 281 M CB 1.433 33.946 32.600 -0.146 0.000 1.596 281 M HN 0.703 nan 8.290 nan 0.000 0.439 282 T N 2.235 116.655 114.554 -0.224 0.000 2.867 282 T HA 0.697 5.047 4.350 -0.000 0.000 0.282 282 T C -0.636 173.874 174.700 -0.318 0.000 1.000 282 T CA -0.790 61.164 62.100 -0.243 0.000 1.042 282 T CB 1.457 70.193 68.868 -0.220 0.000 0.973 282 T HN 0.482 nan 8.240 nan 0.000 0.465 283 V N 3.081 122.801 119.914 -0.323 0.000 2.444 283 V HA 0.498 4.617 4.120 -0.000 0.000 0.294 283 V C 0.043 175.933 176.094 -0.339 0.000 1.022 283 V CA -0.712 61.363 62.300 -0.374 0.000 0.850 283 V CB 1.738 33.359 31.823 -0.337 0.000 0.992 283 V HN 1.144 nan 8.190 nan 0.000 0.426 284 T N 4.894 119.255 114.554 -0.323 0.000 2.770 284 T HA 0.555 4.905 4.350 -0.000 0.000 0.283 284 T C -0.786 173.742 174.700 -0.287 0.000 0.988 284 T CA -0.200 61.764 62.100 -0.227 0.000 0.957 284 T CB 0.520 69.308 68.868 -0.132 0.000 0.930 284 T HN 0.415 nan 8.240 nan 0.000 0.443 285 Y N 2.924 123.089 120.300 -0.225 0.000 2.327 285 Y HA 0.527 5.077 4.550 -0.000 0.000 0.336 285 Y C 0.447 176.153 175.900 -0.323 0.000 1.035 285 Y CA -0.827 57.141 58.100 -0.219 0.000 1.165 285 Y CB 0.629 39.006 38.460 -0.138 0.000 1.181 285 Y HN 0.466 nan 8.280 nan 0.000 0.494 286 I N 3.303 123.637 120.570 -0.393 0.000 2.418 286 I HA 0.217 4.387 4.170 -0.000 0.000 0.287 286 I C -0.201 175.655 176.117 -0.436 0.000 1.008 286 I CA -0.788 60.199 61.300 -0.522 0.000 1.104 286 I CB 1.672 39.166 38.000 -0.843 0.000 1.264 286 I HN 0.592 nan 8.210 nan 0.000 0.438 287 E N 3.716 123.789 120.200 -0.213 0.000 2.366 287 E HA 0.258 4.607 4.350 -0.000 0.000 0.266 287 E C 0.840 177.465 176.600 0.041 0.000 1.051 287 E CA -0.084 56.278 56.400 -0.065 0.000 0.884 287 E CB 1.533 31.182 29.700 -0.086 0.000 1.006 287 E HN 0.776 nan 8.360 nan 0.000 0.417 288 A N 2.629 125.545 122.820 0.159 0.000 2.125 288 A HA -0.163 4.156 4.320 -0.000 0.000 0.219 288 A C 1.963 179.628 177.584 0.136 0.000 1.156 288 A CA 1.671 53.836 52.037 0.213 0.000 0.671 288 A CB -0.485 18.647 19.000 0.220 0.000 0.794 288 A HN 0.616 nan 8.150 nan 0.000 0.459 289 S N -1.949 113.809 115.700 0.097 0.000 2.515 289 S HA 0.318 4.787 4.470 -0.000 0.000 0.231 289 S C 1.425 176.051 174.600 0.043 0.000 0.987 289 S CA 1.169 59.409 58.200 0.067 0.000 0.936 289 S CB -0.301 62.937 63.200 0.063 0.000 0.766 289 S HN 1.872 nan 8.310 nan 0.000 0.528 290 G N 0.133 108.955 108.800 0.035 0.000 2.168 290 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.197 290 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.197 290 G C -0.146 174.732 174.900 -0.038 0.000 0.997 290 G CA -0.036 45.068 45.100 0.006 0.000 0.658 290 G HN 0.676 nan 8.290 nan 0.000 0.513 291 K N 1.454 121.824 120.400 -0.051 0.000 2.201 291 K HA 0.673 4.993 4.320 -0.000 0.000 0.278 291 K C 0.507 177.034 176.600 -0.123 0.000 1.027 291 K CA -0.239 56.004 56.287 -0.073 0.000 0.909 291 K CB 0.917 33.383 32.500 -0.056 0.000 1.062 291 K HN 0.021 nan 8.250 nan 0.000 0.465 292 S N 4.429 120.056 115.700 -0.122 0.000 2.498 292 S HA 0.152 4.621 4.470 -0.000 0.000 0.281 292 S C 0.863 175.383 174.600 -0.134 0.000 1.265 292 S CA -0.324 57.790 58.200 -0.143 0.000 1.071 292 S CB 0.118 63.239 63.200 -0.132 0.000 0.894 292 S HN 0.594 nan 8.310 nan 0.000 0.491 293 L N 2.817 123.946 121.223 -0.157 0.000 2.425 293 L HA 0.466 4.806 4.340 -0.000 0.000 0.215 293 L C -0.047 176.728 176.870 -0.158 0.000 1.065 293 L CA 0.357 55.103 54.840 -0.157 0.000 0.842 293 L CB 0.230 42.166 42.059 -0.204 0.000 1.033 293 L HN 0.565 nan 8.230 nan 0.000 0.474 294 F N 0.095 119.766 119.950 -0.466 0.000 2.704 294 F HA 0.412 4.939 4.527 -0.001 0.000 0.312 294 F C -1.221 174.391 175.800 -0.313 0.000 1.108 294 F CA -1.178 56.478 58.000 -0.573 0.000 1.005 294 F CB 1.198 39.312 39.000 -1.476 0.000 1.277 294 F HN -0.312 nan 8.300 nan 0.000 0.445 295 K N 3.477 123.334 120.400 -0.906 0.000 2.482 295 K HA 0.696 5.016 4.320 -0.000 0.000 0.251 295 K C -1.684 174.335 176.600 -0.969 0.000 0.936 295 K CA -0.406 55.472 56.287 -0.681 0.000 0.791 295 K CB 2.250 34.506 32.500 -0.406 0.000 1.213 295 K HN 0.768 nan 8.250 nan 0.000 0.428 296 T N 2.340 116.472 114.554 -0.702 0.000 2.896 296 T HA 0.561 4.911 4.350 -0.000 0.000 0.297 296 T C -1.481 173.004 174.700 -0.358 0.000 1.108 296 T CA -0.741 61.004 62.100 -0.592 0.000 1.004 296 T CB 1.062 69.509 68.868 -0.702 0.000 1.159 296 T HN 0.625 nan 8.240 nan 0.000 0.499 297 R N 2.419 122.782 120.500 -0.229 0.000 2.480 297 R HA 0.618 4.957 4.340 -0.000 0.000 0.306 297 R C -1.123 175.149 176.300 -0.046 0.000 0.958 297 R CA -0.635 55.386 56.100 -0.132 0.000 0.861 297 R CB 1.565 31.804 30.300 -0.102 0.000 1.171 297 R HN 0.431 nan 8.270 nan 0.000 0.445 298 L N 5.352 126.571 121.223 -0.007 0.000 2.294 298 L HA 0.450 4.790 4.340 -0.000 0.000 0.283 298 L C -2.033 174.895 176.870 0.096 0.000 1.015 298 L CA -2.068 52.814 54.840 0.070 0.000 0.831 298 L CB 1.692 43.819 42.059 0.114 0.000 1.217 298 L HN 0.348 nan 8.230 nan 0.000 0.420 299 P HA 0.030 nan 4.420 nan 0.000 0.271 299 P C -0.589 176.759 177.300 0.080 0.000 1.218 299 P CA -0.566 62.576 63.100 0.070 0.000 0.780 299 P CB 0.763 32.485 31.700 0.036 0.000 0.901 300 R N 2.652 123.191 120.500 0.066 0.000 2.585 300 R HA 0.036 4.375 4.340 -0.000 0.000 0.275 300 R C 0.648 176.870 176.300 -0.130 0.000 1.018 300 R CA 0.144 56.168 56.100 -0.128 0.000 1.072 300 R CB 0.279 30.501 30.300 -0.130 0.000 0.953 300 R HN 0.532 nan 8.270 nan 0.000 0.419 301 R N 2.931 123.316 120.500 -0.191 0.000 2.787 301 R HA 0.592 4.932 4.340 -0.000 0.000 0.271 301 R C -1.066 175.162 176.300 -0.120 0.000 0.993 301 R CA -0.828 55.207 56.100 -0.109 0.000 0.993 301 R CB 1.374 31.637 30.300 -0.062 0.000 1.155 301 R HN 0.532 nan 8.270 nan 0.000 0.486 302 A N 2.711 125.489 122.820 -0.070 0.000 2.410 302 A HA 0.224 4.543 4.320 -0.000 0.000 0.292 302 A C -0.096 177.463 177.584 -0.041 0.000 1.232 302 A CA -0.522 51.482 52.037 -0.054 0.000 0.893 302 A CB -0.018 18.963 19.000 -0.033 0.000 1.131 302 A HN 0.650 nan 8.150 nan 0.000 0.530 303 R N 2.576 123.051 120.500 -0.041 0.000 2.531 303 R HA 0.383 4.722 4.340 -0.000 0.000 0.273 303 R C -1.545 174.761 176.300 0.010 0.000 1.070 303 R CA -1.252 54.842 56.100 -0.011 0.000 1.112 303 R CB 0.128 30.425 30.300 -0.005 0.000 1.049 303 R HN 0.631 nan 8.270 nan 0.000 0.508 304 P HA 0.000 nan 4.420 nan 0.000 0.216 304 P CA 0.000 63.127 63.100 0.046 0.000 0.800 304 P CB 0.000 31.747 31.700 0.078 0.000 0.726