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 2zqz_1_A DATA FIRST_RESID 17 DATA SEQUENCE DKDHQKVILV GDGAVGSSYA YAMVLQGIAQ EIGIVDIFKD KTKGDAIDLS DATA SEQUENCE NALPFTSXPK KIYSAEYSDA KDADLVVITA GAPXXXXXTR LDLVNKNLKI DATA SEQUENCE LKSIVDPIVD SGFNGIFLVA ANPVDILTYA TWKLSGFPKN RVVGSGTSLD DATA SEQUENCE TARFRQSIAE MVNVDARSVH AYIMGEHGDT EFPVWSHANI GGVTIAEWVK DATA SEQUENCE AHPEIKEDKL VKMFEDVRDA AYEIIKLKGA TFYGIATALA RISKAILNDE DATA SEQUENCE NAVLPLSVYM DGQYGLNDIY IGTPAVINRN GIQNILEIPL TDHEEESMQK DATA SEQUENCE SASQLKKVLT DAF 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 17 D HA 0.000 nan 4.640 nan 0.000 0.175 17 D C 0.000 176.316 176.300 0.026 0.000 2.045 17 D CA 0.000 54.011 54.000 0.019 0.000 0.868 17 D CB 0.000 40.811 40.800 0.018 0.000 0.688 18 K N 2.005 122.425 120.400 0.033 0.000 2.598 18 K HA 0.237 4.549 4.320 -0.013 0.000 0.226 18 K C -1.129 175.517 176.600 0.078 0.000 1.156 18 K CA -0.079 56.238 56.287 0.050 0.000 1.122 18 K CB -0.154 32.372 32.500 0.042 0.000 1.739 18 K HN 0.199 nan 8.250 nan 0.000 0.472 19 D N 1.513 121.962 120.400 0.081 0.000 2.558 19 D HA 0.020 4.652 4.640 -0.013 0.000 0.221 19 D C -0.572 175.808 176.300 0.133 0.000 1.143 19 D CA 0.066 54.114 54.000 0.081 0.000 1.010 19 D CB 0.036 40.869 40.800 0.055 0.000 1.068 19 D HN 0.326 nan 8.370 nan 0.000 0.511 20 H N 0.720 119.806 119.070 0.027 0.000 3.108 20 H HA 0.183 4.733 4.556 -0.010 0.000 0.329 20 H C -0.854 174.500 175.328 0.043 0.000 0.978 20 H CA -0.492 55.576 56.048 0.033 0.000 1.413 20 H CB 0.826 30.608 29.762 0.033 0.000 1.670 20 H HN -0.016 nan 8.280 nan 0.000 0.512 21 Q N 3.752 123.462 119.800 -0.150 0.000 2.274 21 Q HA 0.268 4.600 4.340 -0.013 0.000 0.256 21 Q C -0.653 175.297 176.000 -0.083 0.000 0.927 21 Q CA -0.596 55.172 55.803 -0.058 0.000 0.939 21 Q CB 2.153 30.866 28.738 -0.042 0.000 1.201 21 Q HN 0.430 nan 8.270 nan 0.000 0.426 22 K N 2.181 122.608 120.400 0.045 0.000 2.345 22 K HA 0.528 4.840 4.320 -0.013 0.000 0.255 22 K C -1.499 175.149 176.600 0.080 0.000 0.934 22 K CA -0.560 55.778 56.287 0.084 0.000 0.801 22 K CB 1.454 34.060 32.500 0.177 0.000 1.137 22 K HN 0.373 nan 8.250 nan 0.000 0.424 23 V N 5.342 125.289 119.914 0.055 0.000 2.555 23 V HA 0.456 4.568 4.120 -0.013 0.000 0.302 23 V C -0.548 175.550 176.094 0.006 0.000 1.038 23 V CA -0.980 61.349 62.300 0.050 0.000 0.887 23 V CB 1.731 33.602 31.823 0.082 0.000 0.991 23 V HN 0.704 nan 8.190 nan 0.000 0.434 24 I N 5.296 125.846 120.570 -0.035 0.000 2.389 24 I HA 0.432 4.593 4.170 -0.013 0.000 0.288 24 I C -0.540 175.546 176.117 -0.052 0.000 0.999 24 I CA -0.546 60.705 61.300 -0.082 0.000 1.129 24 I CB 1.587 39.500 38.000 -0.144 0.000 1.288 24 I HN 0.448 nan 8.210 nan 0.000 0.444 25 L N 8.736 129.939 121.223 -0.032 0.000 2.296 25 L HA 0.578 4.910 4.340 -0.013 0.000 0.286 25 L C -0.900 175.958 176.870 -0.019 0.000 1.023 25 L CA -0.289 54.557 54.840 0.010 0.000 0.812 25 L CB 1.661 43.772 42.059 0.087 0.000 1.223 25 L HN 0.255 nan 8.230 nan 0.000 0.421 26 V N 5.173 125.087 119.914 -0.001 0.000 2.357 26 V HA 0.851 4.963 4.120 -0.013 0.000 0.284 26 V C 0.374 176.480 176.094 0.019 0.000 1.018 26 V CA 0.101 62.414 62.300 0.022 0.000 0.841 26 V CB 0.692 32.572 31.823 0.095 0.000 0.991 26 V HN 1.092 nan 8.190 nan 0.000 0.437 27 G N 3.962 112.771 108.800 0.015 0.000 3.353 27 G HA2 -0.080 3.872 3.960 -0.013 0.000 0.682 27 G HA3 -0.080 3.872 3.960 -0.013 0.000 0.682 27 G C -0.570 174.335 174.900 0.009 0.000 1.192 27 G CA -0.358 44.754 45.100 0.020 0.000 1.111 27 G HN 0.784 nan 8.290 nan 0.000 0.493 28 D N 1.161 121.566 120.400 0.009 0.000 2.722 28 D HA 0.453 5.085 4.640 -0.013 0.000 0.239 28 D C 1.435 177.704 176.300 -0.052 0.000 1.249 28 D CA 0.932 54.924 54.000 -0.014 0.000 0.830 28 D CB -0.297 40.497 40.800 -0.009 0.000 1.025 28 D HN 0.712 nan 8.370 nan 0.000 0.486 29 G N -0.709 108.057 108.800 -0.058 0.000 2.508 29 G HA2 0.382 4.334 3.960 -0.013 0.000 0.278 29 G HA3 0.382 4.334 3.960 -0.013 0.000 0.278 29 G C 1.215 176.010 174.900 -0.176 0.000 1.389 29 G CA 0.028 45.061 45.100 -0.111 0.000 1.050 29 G HN 0.211 nan 8.290 nan 0.000 0.522 30 A N -1.467 121.185 122.820 -0.281 0.000 1.940 30 A HA -0.026 4.286 4.320 -0.013 0.000 0.219 30 A C 2.531 179.892 177.584 -0.371 0.000 1.176 30 A CA 2.166 53.865 52.037 -0.562 0.000 0.631 30 A CB -0.706 17.718 19.000 -0.961 0.000 0.814 30 A HN 0.462 nan 8.150 nan 0.000 0.446 31 V N -0.248 119.590 119.914 -0.126 0.000 2.270 31 V HA -0.154 3.958 4.120 -0.013 0.000 0.245 31 V C 2.864 178.994 176.094 0.060 0.000 1.043 31 V CA 2.000 64.318 62.300 0.030 0.000 1.014 31 V CB -1.551 30.296 31.823 0.040 0.000 0.645 31 V HN 0.596 nan 8.190 nan 0.000 0.447 32 G N -1.124 107.691 108.800 0.024 0.000 2.459 32 G HA2 -0.323 3.629 3.960 -0.013 0.000 0.217 32 G HA3 -0.323 3.629 3.960 -0.013 0.000 0.217 32 G C 1.965 176.935 174.900 0.116 0.000 1.183 32 G CA 1.376 46.522 45.100 0.077 0.000 0.776 32 G HN 0.466 nan 8.290 nan 0.000 0.552 33 S N 0.132 115.843 115.700 0.018 0.000 2.368 33 S HA -0.099 4.363 4.470 -0.013 0.000 0.225 33 S C 2.719 177.359 174.600 0.067 0.000 1.030 33 S CA 1.784 59.987 58.200 0.005 0.000 0.999 33 S CB -0.390 62.758 63.200 -0.086 0.000 0.844 33 S HN 0.324 nan 8.310 nan 0.000 0.459 34 S N 0.115 115.858 115.700 0.072 0.000 2.382 34 S HA -0.114 4.348 4.470 -0.013 0.000 0.228 34 S C 1.544 176.315 174.600 0.286 0.000 1.027 34 S CA 1.436 59.772 58.200 0.227 0.000 0.991 34 S CB -0.602 62.771 63.200 0.288 0.000 0.823 34 S HN 0.763 nan 8.310 nan 0.000 0.469 35 Y N 2.483 122.858 120.300 0.125 0.000 2.181 35 Y HA -0.101 4.443 4.550 -0.009 0.000 0.288 35 Y C 2.351 178.307 175.900 0.093 0.000 1.146 35 Y CA 0.916 59.077 58.100 0.101 0.000 1.164 35 Y CB -0.895 37.602 38.460 0.061 0.000 0.982 35 Y HN 0.188 nan 8.280 nan 0.000 0.515 36 A N -0.239 122.555 122.820 -0.043 0.000 1.902 36 A HA -0.249 4.063 4.320 -0.013 0.000 0.217 36 A C 2.163 179.724 177.584 -0.038 0.000 1.181 36 A CA 1.766 53.723 52.037 -0.132 0.000 0.623 36 A CB -1.644 17.360 19.000 0.007 0.000 0.818 36 A HN 0.684 nan 8.150 nan 0.000 0.443 37 Y N 0.721 120.983 120.300 -0.063 0.000 2.181 37 Y HA -0.121 4.430 4.550 0.003 0.000 0.288 37 Y C 2.679 178.552 175.900 -0.045 0.000 1.146 37 Y CA 0.957 59.042 58.100 -0.024 0.000 1.164 37 Y CB -0.785 37.698 38.460 0.039 0.000 0.982 37 Y HN 0.308 nan 8.280 nan 0.000 0.515 38 A N -0.262 122.528 122.820 -0.050 0.000 2.019 38 A HA -0.177 4.135 4.320 -0.013 0.000 0.219 38 A C 2.182 179.644 177.584 -0.203 0.000 1.164 38 A CA 1.805 53.752 52.037 -0.151 0.000 0.644 38 A CB -0.587 18.395 19.000 -0.030 0.000 0.805 38 A HN 0.459 nan 8.150 nan 0.000 0.449 39 M N -0.761 118.679 119.600 -0.267 0.000 2.200 39 M HA -0.050 4.422 4.480 -0.013 0.000 0.265 39 M C 2.201 178.406 176.300 -0.158 0.000 1.066 39 M CA 1.063 56.212 55.300 -0.251 0.000 1.127 39 M CB -1.173 31.207 32.600 -0.367 0.000 1.379 39 M HN 0.244 nan 8.290 nan 0.000 0.420 40 V N 1.057 120.891 119.914 -0.133 0.000 2.237 40 V HA -0.268 3.844 4.120 -0.013 0.000 0.245 40 V C 2.590 178.615 176.094 -0.116 0.000 1.046 40 V CA 1.574 63.827 62.300 -0.079 0.000 1.007 40 V CB -0.782 31.042 31.823 0.001 0.000 0.638 40 V HN 0.389 nan 8.190 nan 0.000 0.445 41 L N -0.378 120.707 121.223 -0.230 0.000 2.012 41 L HA -0.271 4.061 4.340 -0.013 0.000 0.210 41 L C 2.524 179.309 176.870 -0.141 0.000 1.073 41 L CA 1.873 56.571 54.840 -0.237 0.000 0.748 41 L CB -0.658 41.156 42.059 -0.409 0.000 0.891 41 L HN 0.426 nan 8.230 nan 0.000 0.431 42 Q N -0.251 119.470 119.800 -0.131 0.000 2.403 42 Q HA 0.103 4.434 4.340 -0.013 0.000 0.203 42 Q C 1.026 176.988 176.000 -0.063 0.000 0.932 42 Q CA 0.460 56.212 55.803 -0.085 0.000 0.945 42 Q CB 0.359 29.053 28.738 -0.074 0.000 1.045 42 Q HN 0.605 nan 8.270 nan 0.000 0.511 43 G N 2.076 110.836 108.800 -0.068 0.000 2.314 43 G HA2 -0.264 3.688 3.960 -0.013 0.000 0.292 43 G HA3 -0.264 3.688 3.960 -0.013 0.000 0.292 43 G C -0.187 174.684 174.900 -0.048 0.000 1.059 43 G CA -0.047 45.023 45.100 -0.049 0.000 0.982 43 G HN 0.318 nan 8.290 nan 0.000 0.505 44 I N 0.676 121.209 120.570 -0.062 0.000 2.321 44 I HA 0.565 4.727 4.170 -0.013 0.000 0.291 44 I C 0.882 176.965 176.117 -0.057 0.000 0.998 44 I CA 0.275 61.545 61.300 -0.050 0.000 1.227 44 I CB 1.174 39.145 38.000 -0.049 0.000 1.368 44 I HN 1.359 nan 8.210 nan 0.000 0.466 45 A N 5.307 128.098 122.820 -0.049 0.000 2.477 45 A HA -0.165 4.147 4.320 -0.013 0.000 0.685 45 A C 0.184 177.707 177.584 -0.102 0.000 0.171 45 A CA -0.048 51.948 52.037 -0.068 0.000 0.050 45 A CB -0.593 18.379 19.000 -0.047 0.000 3.966 45 A HN 0.715 nan 8.150 nan 0.000 0.547 46 Q N 0.019 119.708 119.800 -0.186 0.000 2.317 46 Q HA 0.385 4.717 4.340 -0.013 0.000 0.220 46 Q C 0.529 176.437 176.000 -0.154 0.000 0.873 46 Q CA 1.309 56.976 55.803 -0.225 0.000 0.936 46 Q CB 0.908 29.389 28.738 -0.429 0.000 1.105 46 Q HN 0.764 nan 8.270 nan 0.000 0.520 47 E N 0.096 120.234 120.200 -0.104 0.000 2.331 47 E HA 0.523 4.865 4.350 -0.013 0.000 0.275 47 E C -1.399 175.233 176.600 0.052 0.000 0.895 47 E CA -0.485 55.955 56.400 0.068 0.000 0.753 47 E CB 1.426 31.260 29.700 0.223 0.000 1.216 47 E HN 0.022 nan 8.360 nan 0.000 0.434 48 I N 2.950 123.547 120.570 0.045 0.000 2.500 48 I HA 0.408 4.570 4.170 -0.013 0.000 0.286 48 I C -0.127 175.816 176.117 -0.290 0.000 1.063 48 I CA -0.768 60.494 61.300 -0.064 0.000 1.062 48 I CB 2.100 40.063 38.000 -0.061 0.000 1.223 48 I HN 0.581 nan 8.210 nan 0.000 0.435 49 G N 7.296 115.865 108.800 -0.385 0.000 2.368 49 G HA2 0.712 4.664 3.960 -0.013 0.000 0.320 49 G HA3 0.712 4.664 3.960 -0.013 0.000 0.320 49 G C -0.641 174.025 174.900 -0.391 0.000 1.158 49 G CA -0.402 44.234 45.100 -0.774 0.000 0.912 49 G HN 0.495 nan 8.290 nan 0.000 0.456 50 I N 2.721 123.072 120.570 -0.365 0.000 2.330 50 I HA 0.227 4.389 4.170 -0.013 0.000 0.289 50 I C -0.309 175.709 176.117 -0.165 0.000 1.001 50 I CA -0.802 60.388 61.300 -0.184 0.000 1.193 50 I CB 1.766 39.693 38.000 -0.120 0.000 1.345 50 I HN 0.009 nan 8.210 nan 0.000 0.461 51 V N 5.691 125.515 119.914 -0.149 0.000 2.427 51 V HA 0.535 4.647 4.120 -0.013 0.000 0.286 51 V C -0.219 175.793 176.094 -0.136 0.000 1.034 51 V CA -0.252 61.927 62.300 -0.201 0.000 0.893 51 V CB 1.691 33.324 31.823 -0.316 0.000 0.982 51 V HN 0.749 nan 8.190 nan 0.000 0.452 52 D N 2.380 122.700 120.400 -0.133 0.000 2.720 52 D HA 0.234 4.866 4.640 -0.013 0.000 0.239 52 D C 0.675 176.940 176.300 -0.058 0.000 1.218 52 D CA -0.569 53.406 54.000 -0.042 0.000 0.748 52 D CB 1.896 42.719 40.800 0.038 0.000 1.387 52 D HN 0.303 nan 8.370 nan 0.000 0.438 53 I N 0.893 121.424 120.570 -0.064 0.000 2.264 53 I HA -0.190 3.972 4.170 -0.013 0.000 0.248 53 I C 0.900 176.809 176.117 -0.347 0.000 1.111 53 I CA 1.068 62.225 61.300 -0.240 0.000 1.382 53 I CB -0.201 37.568 38.000 -0.385 0.000 1.060 53 I HN 0.202 nan 8.210 nan 0.000 0.418 54 F N 2.261 122.188 119.950 -0.039 0.000 2.451 54 F HA 0.188 4.707 4.527 -0.014 0.000 0.356 54 F C 1.422 177.198 175.800 -0.040 0.000 1.178 54 F CA -0.448 57.531 58.000 -0.035 0.000 1.210 54 F CB 0.062 39.041 39.000 -0.034 0.000 1.504 54 F HN -0.182 nan 8.300 nan 0.000 0.598 55 K N 0.801 121.231 120.400 0.050 0.000 2.103 55 K HA -0.174 4.138 4.320 -0.013 0.000 0.207 55 K C 1.280 177.908 176.600 0.047 0.000 1.048 55 K CA 1.325 57.627 56.287 0.026 0.000 0.930 55 K CB -0.098 32.399 32.500 -0.005 0.000 0.716 55 K HN 0.470 nan 8.250 nan 0.000 0.444 56 D N 0.673 121.115 120.400 0.069 0.000 2.117 56 D HA -0.125 4.507 4.640 -0.013 0.000 0.198 56 D C 1.896 178.222 176.300 0.044 0.000 0.982 56 D CA 0.983 55.015 54.000 0.053 0.000 0.828 56 D CB -0.026 40.809 40.800 0.059 0.000 0.967 56 D HN 0.237 nan 8.370 nan 0.000 0.464 57 K N 0.240 120.680 120.400 0.067 0.000 2.026 57 K HA -0.134 4.178 4.320 -0.013 0.000 0.208 57 K C 1.953 178.558 176.600 0.007 0.000 1.048 57 K CA 1.898 58.196 56.287 0.018 0.000 0.929 57 K CB -0.114 32.391 32.500 0.007 0.000 0.713 57 K HN 0.221 nan 8.250 nan 0.000 0.439 58 T N -1.018 113.552 114.554 0.026 0.000 2.915 58 T HA -0.110 4.231 4.350 -0.013 0.000 0.269 58 T C 1.854 176.554 174.700 0.001 0.000 1.071 58 T CA 1.252 63.352 62.100 0.001 0.000 1.132 58 T CB -0.072 68.792 68.868 -0.007 0.000 0.878 58 T HN 0.266 nan 8.240 nan 0.000 0.479 59 K N 1.175 121.584 120.400 0.014 0.000 2.076 59 K HA 0.094 4.406 4.320 -0.013 0.000 0.204 59 K C 2.622 179.231 176.600 0.014 0.000 1.051 59 K CA 1.076 57.376 56.287 0.020 0.000 0.949 59 K CB -0.700 31.815 32.500 0.025 0.000 0.726 59 K HN 0.420 nan 8.250 nan 0.000 0.443 60 G N 0.474 109.277 108.800 0.005 0.000 2.421 60 G HA2 -0.237 3.715 3.960 -0.013 0.000 0.217 60 G HA3 -0.237 3.715 3.960 -0.013 0.000 0.217 60 G C 1.122 176.015 174.900 -0.012 0.000 1.143 60 G CA 0.844 45.942 45.100 -0.004 0.000 0.784 60 G HN 0.337 nan 8.290 nan 0.000 0.541 61 D N 0.635 121.024 120.400 -0.018 0.000 2.123 61 D HA 0.086 4.717 4.640 -0.013 0.000 0.200 61 D C 2.746 179.040 176.300 -0.010 0.000 0.976 61 D CA 1.117 55.101 54.000 -0.027 0.000 0.831 61 D CB -0.234 40.544 40.800 -0.036 0.000 0.974 61 D HN 0.201 nan 8.370 nan 0.000 0.469 62 A N 0.120 122.940 122.820 0.000 0.000 1.972 62 A HA -0.091 4.221 4.320 -0.013 0.000 0.219 62 A C 2.346 179.948 177.584 0.031 0.000 1.169 62 A CA 0.864 52.911 52.037 0.017 0.000 0.635 62 A CB -0.635 18.383 19.000 0.030 0.000 0.810 62 A HN 0.324 nan 8.150 nan 0.000 0.446 63 I N -0.656 119.929 120.570 0.024 0.000 2.286 63 I HA -0.177 3.985 4.170 -0.013 0.000 0.245 63 I C 2.231 178.361 176.117 0.022 0.000 1.104 63 I CA 1.583 62.899 61.300 0.025 0.000 1.397 63 I CB -0.346 37.664 38.000 0.018 0.000 1.072 63 I HN 0.265 nan 8.210 nan 0.000 0.417 64 D N 1.171 121.576 120.400 0.008 0.000 2.144 64 D HA -0.137 4.495 4.640 -0.013 0.000 0.199 64 D C 2.253 178.564 176.300 0.018 0.000 0.984 64 D CA 1.341 55.340 54.000 -0.000 0.000 0.834 64 D CB -0.012 40.768 40.800 -0.033 0.000 0.955 64 D HN 0.217 nan 8.370 nan 0.000 0.465 65 L N -0.177 121.063 121.223 0.027 0.000 2.056 65 L HA -0.088 4.244 4.340 -0.013 0.000 0.207 65 L C 2.536 179.458 176.870 0.087 0.000 1.078 65 L CA 0.884 55.768 54.840 0.073 0.000 0.749 65 L CB -0.334 41.764 42.059 0.065 0.000 0.901 65 L HN -0.063 nan 8.230 nan 0.000 0.433 66 S N -0.217 115.520 115.700 0.062 0.000 2.419 66 S HA -0.147 4.315 4.470 -0.013 0.000 0.233 66 S C 1.576 176.208 174.600 0.053 0.000 1.016 66 S CA 1.108 59.342 58.200 0.056 0.000 0.974 66 S CB -0.534 62.694 63.200 0.047 0.000 0.786 66 S HN 0.485 nan 8.310 nan 0.000 0.492 67 N N 1.155 119.891 118.700 0.061 0.000 2.443 67 N HA -0.027 4.705 4.740 -0.013 0.000 0.184 67 N C 1.579 177.163 175.510 0.124 0.000 1.037 67 N CA 0.758 53.849 53.050 0.068 0.000 0.896 67 N CB -0.097 38.430 38.487 0.067 0.000 0.959 67 N HN 0.417 nan 8.380 nan 0.000 0.442 68 A N 0.551 123.470 122.820 0.165 0.000 2.095 68 A HA 0.128 4.439 4.320 -0.013 0.000 0.212 68 A C 1.996 179.704 177.584 0.207 0.000 1.162 68 A CA 0.001 52.204 52.037 0.277 0.000 0.753 68 A CB -0.151 19.038 19.000 0.314 0.000 0.840 68 A HN 0.129 nan 8.150 nan 0.000 0.468 69 L N 0.396 121.674 121.223 0.092 0.000 2.089 69 L HA -0.134 4.198 4.340 -0.013 0.000 0.213 69 L C -0.454 176.394 176.870 -0.037 0.000 1.079 69 L CA 1.581 56.441 54.840 0.033 0.000 0.758 69 L CB -1.330 40.739 42.059 0.017 0.000 0.891 69 L HN 0.323 nan 8.230 nan 0.000 0.433 70 P HA -0.141 nan 4.420 nan 0.000 0.239 70 P C 0.833 177.899 177.300 -0.390 0.000 1.184 70 P CA 1.193 64.107 63.100 -0.311 0.000 0.760 70 P CB 0.008 31.439 31.700 -0.448 0.000 0.884 71 F N 0.326 120.283 119.950 0.011 0.000 2.653 71 F HA 0.180 4.694 4.527 -0.021 0.000 0.304 71 F C 1.514 177.311 175.800 -0.007 0.000 1.092 71 F CA 0.234 58.237 58.000 0.005 0.000 1.279 71 F CB -0.145 38.863 39.000 0.013 0.000 1.044 71 F HN -0.055 nan 8.300 nan 0.000 0.564 72 T N -4.157 110.464 114.554 0.112 0.000 2.647 72 T HA 0.491 4.833 4.350 -0.013 0.000 0.295 72 T C 0.177 174.889 174.700 0.020 0.000 1.126 72 T CA -0.606 61.528 62.100 0.057 0.000 1.040 72 T CB 1.050 69.940 68.868 0.037 0.000 1.472 72 T HN -0.072 nan 8.240 nan 0.000 0.500 76 K N 0.189 120.602 120.400 0.023 0.000 2.555 76 K HA 0.534 4.846 4.320 -0.013 0.000 0.279 76 K C -1.131 175.511 176.600 0.069 0.000 0.986 76 K CA -0.941 55.365 56.287 0.031 0.000 0.880 76 K CB 3.099 35.609 32.500 0.017 0.000 1.474 76 K HN 0.464 nan 8.250 nan 0.000 0.433 77 K N 2.622 123.089 120.400 0.112 0.000 2.293 77 K HA 0.450 4.762 4.320 -0.013 0.000 0.267 77 K C -1.198 175.546 176.600 0.240 0.000 1.010 77 K CA -0.368 56.020 56.287 0.168 0.000 0.875 77 K CB 0.544 33.161 32.500 0.196 0.000 1.106 77 K HN 0.470 nan 8.250 nan 0.000 0.450 78 I N 5.715 126.421 120.570 0.227 0.000 2.465 78 I HA 0.446 4.608 4.170 -0.013 0.000 0.291 78 I C -1.088 175.192 176.117 0.272 0.000 1.014 78 I CA -1.096 60.310 61.300 0.176 0.000 1.093 78 I CB 1.371 39.413 38.000 0.069 0.000 1.267 78 I HN 0.653 nan 8.210 nan 0.000 0.431 79 Y N 2.283 122.592 120.300 0.014 0.000 2.677 79 Y HA 0.487 5.029 4.550 -0.014 0.000 0.334 79 Y C -0.702 175.198 175.900 0.000 0.000 1.196 79 Y CA -1.439 56.665 58.100 0.007 0.000 1.059 79 Y CB 0.794 39.259 38.460 0.008 0.000 1.315 79 Y HN 0.380 nan 8.280 nan 0.000 0.455 80 S N 1.110 116.851 115.700 0.067 0.000 2.531 80 S HA 0.744 5.206 4.470 -0.013 0.000 0.279 80 S C -0.128 174.489 174.600 0.027 0.000 1.305 80 S CA 0.336 58.527 58.200 -0.014 0.000 1.058 80 S CB -0.379 62.839 63.200 0.029 0.000 0.899 80 S HN 1.115 nan 8.310 nan 0.000 0.493 81 A N 4.409 127.162 122.820 -0.112 0.000 2.389 81 A HA 0.890 5.202 4.320 -0.013 0.000 0.293 81 A C -0.840 176.690 177.584 -0.090 0.000 1.186 81 A CA -0.705 51.306 52.037 -0.042 0.000 0.828 81 A CB 0.926 19.813 19.000 -0.189 0.000 1.369 81 A HN 0.697 nan 8.150 nan 0.000 0.446 82 E N -0.930 119.238 120.200 -0.053 0.000 2.277 82 E HA 0.364 4.706 4.350 -0.013 0.000 0.266 82 E C -0.248 176.298 176.600 -0.089 0.000 0.901 82 E CA -0.582 55.738 56.400 -0.133 0.000 0.782 82 E CB 0.897 30.580 29.700 -0.029 0.000 1.228 82 E HN 0.550 nan 8.360 nan 0.000 0.424 83 Y N 0.970 121.275 120.300 0.008 0.000 2.181 83 Y HA -0.284 4.258 4.550 -0.014 0.000 0.284 83 Y C 2.400 178.312 175.900 0.020 0.000 1.179 83 Y CA 1.899 59.999 58.100 -0.000 0.000 1.179 83 Y CB -0.872 37.591 38.460 0.005 0.000 0.973 83 Y HN 0.470 nan 8.280 nan 0.000 0.519 84 S N -0.708 115.104 115.700 0.186 0.000 2.440 84 S HA -0.195 4.267 4.470 -0.013 0.000 0.238 84 S C 1.389 176.060 174.600 0.119 0.000 1.010 84 S CA 1.455 59.737 58.200 0.137 0.000 0.972 84 S CB -0.389 62.874 63.200 0.105 0.000 0.774 84 S HN 0.452 nan 8.310 nan 0.000 0.501 85 D N 1.928 122.396 120.400 0.113 0.000 2.371 85 D HA 0.172 4.804 4.640 -0.013 0.000 0.221 85 D C 1.745 178.116 176.300 0.118 0.000 0.986 85 D CA 0.889 54.967 54.000 0.130 0.000 0.899 85 D CB -0.205 40.703 40.800 0.181 0.000 0.902 85 D HN 0.631 nan 8.370 nan 0.000 0.530 86 A N 0.899 123.773 122.820 0.091 0.000 2.235 86 A HA -0.101 4.211 4.320 -0.013 0.000 0.208 86 A C 2.021 179.725 177.584 0.200 0.000 1.172 86 A CA 0.400 52.464 52.037 0.046 0.000 0.786 86 A CB -0.336 18.597 19.000 -0.113 0.000 0.804 86 A HN 0.090 nan 8.150 nan 0.000 0.479 87 K N 0.993 121.503 120.400 0.183 0.000 2.052 87 K HA -0.241 4.071 4.320 -0.013 0.000 0.215 87 K C 0.490 177.209 176.600 0.199 0.000 1.053 87 K CA 2.051 58.450 56.287 0.187 0.000 0.934 87 K CB -0.138 32.438 32.500 0.127 0.000 0.717 87 K HN 0.589 nan 8.250 nan 0.000 0.450 88 D N -0.964 119.543 120.400 0.179 0.000 2.593 88 D HA 0.177 4.809 4.640 -0.013 0.000 0.241 88 D C -0.485 175.935 176.300 0.199 0.000 1.257 88 D CA -0.336 53.761 54.000 0.161 0.000 0.828 88 D CB 0.279 41.146 40.800 0.112 0.000 1.049 88 D HN 0.264 nan 8.370 nan 0.000 0.490 89 A N 0.283 123.265 122.820 0.269 0.000 2.371 89 A HA 0.199 4.511 4.320 -0.013 0.000 0.257 89 A C 0.907 178.693 177.584 0.337 0.000 1.089 89 A CA -0.309 51.877 52.037 0.250 0.000 0.794 89 A CB 0.591 19.668 19.000 0.129 0.000 1.029 89 A HN 0.088 nan 8.150 nan 0.000 0.488 90 D N -0.301 120.238 120.400 0.231 0.000 2.213 90 D HA 0.076 4.708 4.640 -0.013 0.000 0.205 90 D C -0.213 176.253 176.300 0.275 0.000 0.961 90 D CA 1.130 55.251 54.000 0.202 0.000 0.853 90 D CB 0.244 41.118 40.800 0.123 0.000 0.967 90 D HN 0.306 nan 8.370 nan 0.000 0.496 91 L N 0.452 121.817 121.223 0.237 0.000 2.472 91 L HA 0.335 4.667 4.340 -0.013 0.000 0.260 91 L C -1.537 175.299 176.870 -0.057 0.000 0.963 91 L CA -0.760 54.179 54.840 0.165 0.000 0.829 91 L CB 2.525 44.661 42.059 0.129 0.000 1.348 91 L HN -0.369 nan 8.230 nan 0.000 0.408 92 V N 4.777 124.565 119.914 -0.209 0.000 2.444 92 V HA 0.576 4.688 4.120 -0.013 0.000 0.294 92 V C -0.726 175.319 176.094 -0.081 0.000 1.022 92 V CA -0.667 61.424 62.300 -0.348 0.000 0.850 92 V CB 1.920 33.232 31.823 -0.852 0.000 0.992 92 V HN 0.496 nan 8.190 nan 0.000 0.426 93 V N 6.675 126.555 119.914 -0.056 0.000 2.357 93 V HA 0.496 4.608 4.120 -0.013 0.000 0.284 93 V C -0.096 175.968 176.094 -0.050 0.000 1.018 93 V CA -0.378 61.876 62.300 -0.075 0.000 0.841 93 V CB 1.592 33.289 31.823 -0.209 0.000 0.991 93 V HN 0.666 nan 8.190 nan 0.000 0.437 94 I N 4.898 125.455 120.570 -0.021 0.000 2.321 94 I HA 0.360 4.522 4.170 -0.013 0.000 0.291 94 I C 1.027 177.122 176.117 -0.037 0.000 0.998 94 I CA -0.060 61.236 61.300 -0.007 0.000 1.227 94 I CB 1.846 39.854 38.000 0.013 0.000 1.368 94 I HN 0.781 nan 8.210 nan 0.000 0.466 95 T N 1.130 115.668 114.554 -0.028 0.000 3.058 95 T HA 0.292 4.634 4.350 -0.013 0.000 0.278 95 T C 0.625 175.324 174.700 -0.003 0.000 0.974 95 T CA -0.191 61.892 62.100 -0.028 0.000 0.893 95 T CB 0.431 69.276 68.868 -0.037 0.000 1.138 95 T HN 0.514 nan 8.240 nan 0.000 0.529 96 A N 1.284 124.110 122.820 0.011 0.000 2.671 96 A HA 0.670 4.982 4.320 -0.013 0.000 0.306 96 A C 0.706 178.302 177.584 0.019 0.000 1.473 96 A CA -0.232 51.820 52.037 0.025 0.000 1.155 96 A CB -0.839 18.188 19.000 0.045 0.000 1.123 96 A HN 0.659 nan 8.150 nan 0.000 0.545 97 G N 1.675 110.486 108.800 0.018 0.000 2.782 97 G HA2 0.590 4.542 3.960 -0.013 0.000 0.289 97 G HA3 0.590 4.542 3.960 -0.013 0.000 0.289 97 G C 0.084 174.997 174.900 0.021 0.000 1.463 97 G CA 0.180 45.290 45.100 0.018 0.000 1.019 97 G HN 1.160 nan 8.290 nan 0.000 0.536 98 A N 4.880 127.712 122.820 0.020 0.000 2.540 98 A HA 0.536 4.848 4.320 -0.013 0.000 0.239 98 A C -1.070 176.526 177.584 0.020 0.000 1.061 98 A CA -0.513 51.536 52.037 0.021 0.000 0.758 98 A CB 0.054 19.063 19.000 0.016 0.000 0.991 98 A HN 0.568 nan 8.150 nan 0.000 0.502 106 R N 0.788 121.289 120.500 0.001 0.000 2.091 106 R HA -0.072 4.260 4.340 -0.013 0.000 0.238 106 R C 2.173 178.476 176.300 0.004 0.000 1.136 106 R CA 1.563 57.666 56.100 0.004 0.000 0.959 106 R CB -0.319 29.983 30.300 0.004 0.000 0.856 106 R HN 0.482 nan 8.270 nan 0.000 0.437 107 L N 1.201 122.426 121.223 0.002 0.000 2.131 107 L HA -0.176 4.156 4.340 -0.013 0.000 0.210 107 L C 1.807 178.673 176.870 -0.007 0.000 1.092 107 L CA 1.976 56.816 54.840 0.000 0.000 0.759 107 L CB -0.654 41.405 42.059 0.000 0.000 0.903 107 L HN 0.288 nan 8.230 nan 0.000 0.435 108 D N -0.763 119.633 120.400 -0.006 0.000 2.077 108 D HA -0.204 4.428 4.640 -0.013 0.000 0.196 108 D C 2.221 178.515 176.300 -0.010 0.000 0.986 108 D CA 1.423 55.417 54.000 -0.010 0.000 0.829 108 D CB -0.004 40.792 40.800 -0.006 0.000 0.983 108 D HN 0.326 nan 8.370 nan 0.000 0.453 109 L N 1.054 122.276 121.223 -0.003 0.000 2.064 109 L HA -0.214 4.117 4.340 -0.013 0.000 0.216 109 L C 2.487 179.356 176.870 -0.002 0.000 1.077 109 L CA 1.568 56.409 54.840 0.001 0.000 0.766 109 L CB -0.781 41.283 42.059 0.008 0.000 0.890 109 L HN -0.043 nan 8.230 nan 0.000 0.435 110 V N 0.153 120.066 119.914 -0.002 0.000 2.261 110 V HA -0.304 3.808 4.120 -0.013 0.000 0.246 110 V C 2.400 178.472 176.094 -0.035 0.000 1.047 110 V CA 2.120 64.417 62.300 -0.005 0.000 1.015 110 V CB -0.891 30.935 31.823 0.005 0.000 0.642 110 V HN 0.550 nan 8.190 nan 0.000 0.446 111 N N 0.871 119.543 118.700 -0.048 0.000 2.223 111 N HA -0.183 4.549 4.740 -0.013 0.000 0.185 111 N C 1.815 177.290 175.510 -0.059 0.000 1.016 111 N CA 1.696 54.702 53.050 -0.072 0.000 0.863 111 N CB -0.298 38.151 38.487 -0.064 0.000 0.983 111 N HN 0.714 nan 8.380 nan 0.000 0.429 112 K N -0.041 120.337 120.400 -0.036 0.000 2.296 112 K HA 0.082 4.394 4.320 -0.013 0.000 0.200 112 K C 1.169 177.753 176.600 -0.026 0.000 1.048 112 K CA 0.829 57.099 56.287 -0.028 0.000 0.966 112 K CB 0.109 32.600 32.500 -0.015 0.000 0.754 112 K HN 0.020 nan 8.250 nan 0.000 0.466 113 N N 0.923 119.607 118.700 -0.026 0.000 2.409 113 N HA 0.079 4.810 4.740 -0.013 0.000 0.174 113 N C 1.707 177.194 175.510 -0.038 0.000 1.037 113 N CA 0.460 53.498 53.050 -0.021 0.000 0.898 113 N CB 0.157 38.641 38.487 -0.005 0.000 1.010 113 N HN 0.190 nan 8.380 nan 0.000 0.445 114 L N 1.068 122.254 121.223 -0.062 0.000 2.201 114 L HA -0.082 4.250 4.340 -0.013 0.000 0.212 114 L C 2.011 178.824 176.870 -0.096 0.000 1.105 114 L CA 1.048 55.830 54.840 -0.098 0.000 0.775 114 L CB -0.083 41.867 42.059 -0.182 0.000 0.913 114 L HN 0.068 nan 8.230 nan 0.000 0.440 115 K N 0.050 120.404 120.400 -0.078 0.000 2.098 115 K HA 0.010 4.322 4.320 -0.013 0.000 0.203 115 K C 2.060 178.626 176.600 -0.057 0.000 1.051 115 K CA 0.863 57.109 56.287 -0.068 0.000 0.957 115 K CB 0.066 32.533 32.500 -0.056 0.000 0.738 115 K HN 0.176 nan 8.250 nan 0.000 0.447 116 I N 1.092 121.637 120.570 -0.043 0.000 2.252 116 I HA -0.249 3.912 4.170 -0.013 0.000 0.245 116 I C 2.267 178.357 176.117 -0.045 0.000 1.102 116 I CA 0.688 61.970 61.300 -0.029 0.000 1.385 116 I CB -0.146 37.848 38.000 -0.010 0.000 1.064 116 I HN 0.096 nan 8.210 nan 0.000 0.414 117 L N 1.245 122.436 121.223 -0.055 0.000 2.079 117 L HA -0.227 4.105 4.340 -0.013 0.000 0.210 117 L C 2.405 179.206 176.870 -0.114 0.000 1.081 117 L CA 1.885 56.679 54.840 -0.077 0.000 0.752 117 L CB -0.710 41.308 42.059 -0.068 0.000 0.896 117 L HN 0.108 nan 8.230 nan 0.000 0.433 118 K N -0.885 119.452 120.400 -0.105 0.000 2.097 118 K HA -0.138 4.174 4.320 -0.013 0.000 0.205 118 K C 2.099 178.615 176.600 -0.141 0.000 1.050 118 K CA 1.366 57.584 56.287 -0.116 0.000 0.938 118 K CB -0.149 32.295 32.500 -0.094 0.000 0.718 118 K HN 0.560 nan 8.250 nan 0.000 0.442 119 S N -0.104 115.519 115.700 -0.129 0.000 2.507 119 S HA -0.044 4.418 4.470 -0.013 0.000 0.235 119 S C 1.721 176.128 174.600 -0.322 0.000 0.988 119 S CA 0.586 58.693 58.200 -0.156 0.000 0.944 119 S CB -0.299 62.856 63.200 -0.076 0.000 0.762 119 S HN 0.308 nan 8.310 nan 0.000 0.526 120 I N 0.316 120.700 120.570 -0.309 0.000 2.681 120 I HA 0.018 4.180 4.170 -0.013 0.000 0.247 120 I C 2.312 178.175 176.117 -0.423 0.000 1.091 120 I CA 0.397 61.416 61.300 -0.468 0.000 1.442 120 I CB -0.379 37.546 38.000 -0.126 0.000 1.219 120 I HN 0.139 nan 8.210 nan 0.000 0.451 121 V N 1.334 121.097 119.914 -0.253 0.000 2.255 121 V HA -0.305 3.807 4.120 -0.013 0.000 0.247 121 V C 2.109 178.116 176.094 -0.145 0.000 1.051 121 V CA 2.122 64.297 62.300 -0.209 0.000 1.018 121 V CB -0.721 30.920 31.823 -0.303 0.000 0.641 121 V HN 0.386 nan 8.190 nan 0.000 0.445 122 D N 0.011 120.315 120.400 -0.160 0.000 2.087 122 D HA -0.118 4.513 4.640 -0.013 0.000 0.192 122 D C -0.174 176.072 176.300 -0.090 0.000 0.993 122 D CA 2.049 55.989 54.000 -0.100 0.000 0.828 122 D CB -1.855 38.889 40.800 -0.093 0.000 0.968 122 D HN 0.398 nan 8.370 nan 0.000 0.448 123 P HA -0.055 nan 4.420 nan 0.000 0.222 123 P C 1.810 179.084 177.300 -0.043 0.000 1.147 123 P CA 0.809 63.829 63.100 -0.134 0.000 0.790 123 P CB 0.088 31.640 31.700 -0.247 0.000 0.780 124 I N -0.805 119.719 120.570 -0.076 0.000 2.406 124 I HA -0.128 4.034 4.170 -0.013 0.000 0.249 124 I C 2.357 178.589 176.117 0.191 0.000 1.122 124 I CA 0.857 62.200 61.300 0.072 0.000 1.431 124 I CB -0.207 37.826 38.000 0.056 0.000 1.087 124 I HN -0.205 nan 8.210 nan 0.000 0.424 125 V N 0.512 120.542 119.914 0.193 0.000 2.548 125 V HA -0.240 3.872 4.120 -0.013 0.000 0.249 125 V C 1.808 178.018 176.094 0.194 0.000 1.055 125 V CA 1.614 64.074 62.300 0.266 0.000 1.065 125 V CB -0.618 31.335 31.823 0.217 0.000 0.681 125 V HN 0.384 nan 8.190 nan 0.000 0.462 126 D N 0.401 120.873 120.400 0.120 0.000 2.264 126 D HA -0.103 4.529 4.640 -0.013 0.000 0.208 126 D C 2.387 178.752 176.300 0.108 0.000 0.966 126 D CA 1.534 55.590 54.000 0.094 0.000 0.864 126 D CB -0.083 40.751 40.800 0.057 0.000 0.933 126 D HN 0.610 nan 8.370 nan 0.000 0.499 127 S N -0.591 115.191 115.700 0.137 0.000 2.423 127 S HA 0.047 4.509 4.470 -0.013 0.000 0.231 127 S C 1.812 176.501 174.600 0.149 0.000 1.014 127 S CA 1.369 59.654 58.200 0.141 0.000 0.965 127 S CB 0.186 63.484 63.200 0.163 0.000 0.785 127 S HN 0.309 nan 8.310 nan 0.000 0.495 128 G N 0.027 108.936 108.800 0.182 0.000 2.205 128 G HA2 -0.157 3.795 3.960 -0.013 0.000 0.180 128 G HA3 -0.157 3.795 3.960 -0.013 0.000 0.180 128 G C -0.135 174.882 174.900 0.196 0.000 1.004 128 G CA -0.237 44.956 45.100 0.155 0.000 0.670 128 G HN 0.583 nan 8.290 nan 0.000 0.496 129 F N 3.314 123.337 119.950 0.123 0.000 2.608 129 F HA 0.414 4.932 4.527 -0.015 0.000 0.380 129 F C 0.689 176.660 175.800 0.285 0.000 1.083 129 F CA 0.200 58.278 58.000 0.130 0.000 1.266 129 F CB 0.616 39.643 39.000 0.045 0.000 1.076 129 F HN 0.285 nan 8.300 nan 0.000 0.574 130 N N 4.287 122.579 118.700 -0.680 0.000 2.639 130 N HA 0.224 4.956 4.740 -0.013 0.000 0.265 130 N C -0.259 174.824 175.510 -0.711 0.000 1.689 130 N CA -0.011 52.651 53.050 -0.647 0.000 0.813 130 N CB 0.131 38.360 38.487 -0.430 0.000 1.353 130 N HN 0.706 nan 8.380 nan 0.000 0.510 131 G N 0.563 108.610 108.800 -1.255 0.000 3.410 131 G HA2 0.619 4.571 3.960 -0.013 0.000 0.189 131 G HA3 0.619 4.571 3.960 -0.013 0.000 0.189 131 G C -0.534 174.283 174.900 -0.139 0.000 1.404 131 G CA -0.463 44.361 45.100 -0.459 0.000 0.898 131 G HN 0.201 nan 8.290 nan 0.000 0.650 132 I N 0.013 120.704 120.570 0.201 0.000 2.608 132 I HA 0.391 4.553 4.170 -0.013 0.000 0.295 132 I C -1.420 174.869 176.117 0.286 0.000 1.049 132 I CA -0.521 60.940 61.300 0.269 0.000 1.063 132 I CB 2.675 40.795 38.000 0.201 0.000 1.248 132 I HN 0.102 nan 8.210 nan 0.000 0.424 133 F N 5.737 125.872 119.950 0.308 0.000 2.410 133 F HA 0.435 4.954 4.527 -0.013 0.000 0.349 133 F C -0.238 175.611 175.800 0.080 0.000 1.117 133 F CA -0.522 57.569 58.000 0.152 0.000 1.104 133 F CB 1.412 40.445 39.000 0.054 0.000 1.122 133 F HN 0.158 nan 8.300 nan 0.000 0.483 134 L N 5.671 127.026 121.223 0.220 0.000 2.316 134 L HA 0.632 4.964 4.340 -0.013 0.000 0.280 134 L C -1.202 175.696 176.870 0.047 0.000 1.006 134 L CA -0.593 54.307 54.840 0.101 0.000 0.836 134 L CB 1.226 43.307 42.059 0.037 0.000 1.221 134 L HN 0.295 nan 8.230 nan 0.000 0.418 135 V N 5.263 125.189 119.914 0.021 0.000 2.427 135 V HA 0.700 4.812 4.120 -0.013 0.000 0.286 135 V C 0.773 176.842 176.094 -0.041 0.000 1.034 135 V CA 0.271 62.560 62.300 -0.019 0.000 0.893 135 V CB 1.058 32.855 31.823 -0.043 0.000 0.982 135 V HN 0.925 nan 8.190 nan 0.000 0.452 136 A N 3.541 126.329 122.820 -0.053 0.000 2.498 136 A HA 0.721 5.033 4.320 -0.013 0.000 0.238 136 A C 1.026 178.587 177.584 -0.038 0.000 1.225 136 A CA 0.516 52.515 52.037 -0.063 0.000 0.978 136 A CB 0.242 19.185 19.000 -0.095 0.000 1.142 136 A HN 0.979 nan 8.150 nan 0.000 0.552 137 A N 0.736 123.543 122.820 -0.022 0.000 2.401 137 A HA 0.477 4.788 4.320 -0.013 0.000 0.259 137 A C -0.041 177.554 177.584 0.018 0.000 1.103 137 A CA -0.301 51.735 52.037 -0.001 0.000 0.789 137 A CB -0.218 18.782 19.000 -0.001 0.000 1.035 137 A HN 0.589 nan 8.150 nan 0.000 0.491 138 N N 2.714 121.437 118.700 0.038 0.000 2.518 138 N HA 0.349 5.081 4.740 -0.013 0.000 0.283 138 N C -2.569 172.971 175.510 0.051 0.000 1.119 138 N CA -1.253 51.837 53.050 0.066 0.000 0.983 138 N CB 1.010 39.552 38.487 0.090 0.000 1.139 138 N HN 0.496 nan 8.380 nan 0.000 0.465 139 P HA -0.014 nan 4.420 nan 0.000 0.281 139 P C 0.813 178.162 177.300 0.081 0.000 1.286 139 P CA -0.028 63.121 63.100 0.082 0.000 0.772 139 P CB 1.444 33.184 31.700 0.067 0.000 0.862 140 V N 4.228 124.199 119.914 0.094 0.000 2.231 140 V HA -0.269 3.843 4.120 -0.013 0.000 0.248 140 V C 1.818 177.946 176.094 0.058 0.000 1.054 140 V CA 2.327 64.658 62.300 0.053 0.000 1.015 140 V CB -0.731 31.100 31.823 0.013 0.000 0.638 140 V HN 0.485 nan 8.190 nan 0.000 0.444 141 D N -0.357 120.099 120.400 0.094 0.000 2.123 141 D HA -0.180 4.452 4.640 -0.013 0.000 0.196 141 D C 2.089 178.468 176.300 0.131 0.000 0.992 141 D CA 2.165 56.234 54.000 0.115 0.000 0.833 141 D CB -0.138 40.737 40.800 0.126 0.000 0.954 141 D HN 0.527 nan 8.370 nan 0.000 0.455 142 I N 0.981 121.621 120.570 0.118 0.000 2.142 142 I HA -0.237 3.925 4.170 -0.013 0.000 0.240 142 I C 2.512 178.737 176.117 0.181 0.000 1.078 142 I CA 0.765 62.152 61.300 0.144 0.000 1.343 142 I CB -0.204 37.862 38.000 0.110 0.000 1.046 142 I HN -0.049 nan 8.210 nan 0.000 0.405 143 L N -0.042 121.246 121.223 0.108 0.000 2.265 143 L HA -0.174 4.158 4.340 -0.013 0.000 0.215 143 L C 2.500 179.380 176.870 0.018 0.000 1.117 143 L CA 1.146 56.029 54.840 0.072 0.000 0.782 143 L CB -1.017 41.059 42.059 0.027 0.000 0.914 143 L HN 0.301 nan 8.230 nan 0.000 0.441 144 T N -1.234 113.303 114.554 -0.029 0.000 2.737 144 T HA -0.219 4.122 4.350 -0.013 0.000 0.265 144 T C 1.706 176.199 174.700 -0.345 0.000 1.038 144 T CA 1.267 63.230 62.100 -0.229 0.000 1.144 144 T CB -0.301 68.398 68.868 -0.281 0.000 0.866 144 T HN 0.300 nan 8.240 nan 0.000 0.434 145 Y N 2.194 122.374 120.300 -0.201 0.000 2.145 145 Y HA -0.009 4.532 4.550 -0.014 0.000 0.286 145 Y C 2.554 178.587 175.900 0.223 0.000 1.145 145 Y CA 0.956 59.118 58.100 0.104 0.000 1.148 145 Y CB -0.843 37.765 38.460 0.247 0.000 0.981 145 Y HN 0.168 nan 8.280 nan 0.000 0.507 146 A N -0.692 122.429 122.820 0.501 0.000 1.940 146 A HA -0.230 4.082 4.320 -0.013 0.000 0.219 146 A C 2.240 179.918 177.584 0.157 0.000 1.176 146 A CA 2.432 54.765 52.037 0.493 0.000 0.631 146 A CB -1.398 17.829 19.000 0.378 0.000 0.814 146 A HN 0.535 nan 8.150 nan 0.000 0.446 147 T N -1.770 112.779 114.554 -0.008 0.000 2.708 147 T HA -0.195 4.147 4.350 -0.013 0.000 0.266 147 T C 1.460 176.038 174.700 -0.203 0.000 1.037 147 T CA 1.547 63.515 62.100 -0.220 0.000 1.146 147 T CB -0.350 68.320 68.868 -0.330 0.000 0.865 147 T HN 0.776 nan 8.240 nan 0.000 0.435 148 W N 2.250 123.388 121.300 -0.270 0.000 2.338 148 W HA -0.089 4.563 4.660 -0.014 0.000 0.304 148 W C 2.299 178.741 176.519 -0.127 0.000 1.212 148 W CA 1.196 58.440 57.345 -0.169 0.000 1.264 148 W CB -0.215 29.190 29.460 -0.091 0.000 1.142 148 W HN 0.115 nan 8.180 nan 0.000 0.512 149 K N -0.191 120.050 120.400 -0.265 0.000 2.062 149 K HA -0.118 4.194 4.320 -0.013 0.000 0.205 149 K C 2.179 178.638 176.600 -0.234 0.000 1.051 149 K CA 1.611 57.651 56.287 -0.411 0.000 0.941 149 K CB -0.504 31.947 32.500 -0.082 0.000 0.719 149 K HN 0.209 nan 8.250 nan 0.000 0.440 150 L N 0.798 121.954 121.223 -0.112 0.000 2.083 150 L HA -0.179 4.153 4.340 -0.013 0.000 0.209 150 L C 2.537 179.311 176.870 -0.160 0.000 1.083 150 L CA 1.567 56.340 54.840 -0.112 0.000 0.752 150 L CB -0.470 41.520 42.059 -0.116 0.000 0.899 150 L HN 0.326 nan 8.230 nan 0.000 0.433 151 S N -1.040 114.521 115.700 -0.232 0.000 2.421 151 S HA 0.085 4.547 4.470 -0.013 0.000 0.224 151 S C 1.726 176.342 174.600 0.026 0.000 1.035 151 S CA 0.608 58.708 58.200 -0.167 0.000 0.953 151 S CB 0.349 63.294 63.200 -0.424 0.000 0.810 151 S HN 0.502 nan 8.310 nan 0.000 0.497 152 G N 0.342 109.071 108.800 -0.119 0.000 2.176 152 G HA2 -0.229 3.722 3.960 -0.013 0.000 0.253 152 G HA3 -0.229 3.722 3.960 -0.013 0.000 0.253 152 G C -0.037 174.917 174.900 0.090 0.000 0.979 152 G CA 0.122 45.158 45.100 -0.106 0.000 0.641 152 G HN 0.439 nan 8.290 nan 0.000 0.530 153 F N 1.733 121.651 119.950 -0.052 0.000 2.539 153 F HA 0.448 4.966 4.527 -0.015 0.000 0.340 153 F C -1.195 174.718 175.800 0.188 0.000 1.185 153 F CA -1.788 56.273 58.000 0.101 0.000 1.333 153 F CB 0.018 39.171 39.000 0.256 0.000 1.152 153 F HN -0.106 nan 8.300 nan 0.000 0.602 154 P HA 0.086 nan 4.420 nan 0.000 0.271 154 P C 0.243 177.773 177.300 0.383 0.000 1.218 154 P CA -0.075 63.183 63.100 0.264 0.000 0.780 154 P CB 0.580 32.336 31.700 0.092 0.000 0.901 155 K N 1.992 122.539 120.400 0.244 0.000 2.074 155 K HA -0.202 4.110 4.320 -0.013 0.000 0.209 155 K C 1.416 178.061 176.600 0.075 0.000 1.048 155 K CA 1.794 58.035 56.287 -0.077 0.000 0.926 155 K CB -0.469 31.738 32.500 -0.487 0.000 0.713 155 K HN 0.580 nan 8.250 nan 0.000 0.444 156 N N 0.899 119.644 118.700 0.076 0.000 2.515 156 N HA -0.124 4.608 4.740 -0.013 0.000 0.191 156 N C 0.633 176.241 175.510 0.164 0.000 1.182 156 N CA 0.597 53.706 53.050 0.098 0.000 0.879 156 N CB 0.168 38.685 38.487 0.050 0.000 0.984 156 N HN 0.160 nan 8.380 nan 0.000 0.453 157 R N -0.016 120.634 120.500 0.249 0.000 2.577 157 R HA 0.300 4.632 4.340 -0.013 0.000 0.344 157 R C -0.766 175.795 176.300 0.435 0.000 1.037 157 R CA -0.102 56.186 56.100 0.312 0.000 1.102 157 R CB 1.153 31.638 30.300 0.308 0.000 1.313 157 R HN 0.003 nan 8.270 nan 0.000 0.561 158 V N 1.782 121.928 119.914 0.387 0.000 2.447 158 V HA 0.329 4.441 4.120 -0.013 0.000 0.292 158 V C -0.407 175.824 176.094 0.228 0.000 1.021 158 V CA -0.720 61.777 62.300 0.329 0.000 0.850 158 V CB 2.119 34.104 31.823 0.270 0.000 1.005 158 V HN -0.166 nan 8.190 nan 0.000 0.426 159 V N 3.157 123.180 119.914 0.181 0.000 2.769 159 V HA 0.917 5.029 4.120 -0.013 0.000 0.312 159 V C 0.561 176.694 176.094 0.064 0.000 1.061 159 V CA -0.506 61.879 62.300 0.142 0.000 0.931 159 V CB 2.016 33.924 31.823 0.141 0.000 1.010 159 V HN 0.859 nan 8.190 nan 0.000 0.433 160 G N 0.656 109.489 108.800 0.055 0.000 2.448 160 G HA2 0.497 4.448 3.960 -0.013 0.000 0.324 160 G HA3 0.497 4.448 3.960 -0.013 0.000 0.324 160 G C 0.709 175.621 174.900 0.021 0.000 1.203 160 G CA 0.186 45.294 45.100 0.014 0.000 0.954 160 G HN 0.873 nan 8.290 nan 0.000 0.480 161 S N 0.894 116.583 115.700 -0.017 0.000 2.423 161 S HA 0.120 4.581 4.470 -0.013 0.000 0.231 161 S C 2.144 176.716 174.600 -0.046 0.000 1.014 161 S CA 1.023 59.203 58.200 -0.034 0.000 0.965 161 S CB -0.722 62.434 63.200 -0.073 0.000 0.785 161 S HN 2.125 nan 8.310 nan 0.000 0.495 162 G N 2.158 110.930 108.800 -0.048 0.000 2.698 162 G HA2 -0.433 3.519 3.960 -0.013 0.000 0.337 162 G HA3 -0.433 3.519 3.960 -0.013 0.000 0.337 162 G C 0.758 175.608 174.900 -0.083 0.000 1.286 162 G CA 1.800 46.884 45.100 -0.026 0.000 1.000 162 G HN 1.301 nan 8.290 nan 0.000 0.547 163 T N -1.445 113.110 114.554 0.001 0.000 3.273 163 T HA 0.502 4.844 4.350 -0.013 0.000 0.254 163 T C 2.051 176.770 174.700 0.031 0.000 1.002 163 T CA 1.117 63.238 62.100 0.034 0.000 0.913 163 T CB 0.110 69.002 68.868 0.040 0.000 1.056 163 T HN 1.337 nan 8.240 nan 0.000 0.576 164 S N 1.663 117.365 115.700 0.004 0.000 2.356 164 S HA -0.107 4.355 4.470 -0.013 0.000 0.223 164 S C 1.806 176.424 174.600 0.030 0.000 1.032 164 S CA 0.755 58.974 58.200 0.032 0.000 1.005 164 S CB -0.719 62.493 63.200 0.020 0.000 0.867 164 S HN 0.395 nan 8.310 nan 0.000 0.449 165 L N 2.597 123.819 121.223 -0.003 0.000 2.093 165 L HA -0.021 4.311 4.340 -0.013 0.000 0.208 165 L C 1.765 178.665 176.870 0.049 0.000 1.085 165 L CA 1.930 56.779 54.840 0.015 0.000 0.755 165 L CB -0.965 41.088 42.059 -0.010 0.000 0.904 165 L HN 0.185 nan 8.230 nan 0.000 0.435 166 D N -0.949 119.492 120.400 0.070 0.000 2.123 166 D HA -0.183 4.448 4.640 -0.013 0.000 0.196 166 D C 1.916 178.280 176.300 0.107 0.000 0.992 166 D CA 2.029 56.085 54.000 0.095 0.000 0.833 166 D CB -0.233 40.639 40.800 0.119 0.000 0.954 166 D HN 0.393 nan 8.370 nan 0.000 0.455 167 T N 1.164 115.784 114.554 0.110 0.000 2.746 167 T HA -0.100 4.242 4.350 -0.013 0.000 0.267 167 T C 2.110 176.869 174.700 0.099 0.000 1.039 167 T CA 1.437 63.625 62.100 0.146 0.000 1.142 167 T CB -0.239 68.715 68.868 0.143 0.000 0.866 167 T HN 0.204 nan 8.240 nan 0.000 0.444 168 A N 1.927 124.782 122.820 0.058 0.000 1.877 168 A HA -0.117 4.195 4.320 -0.013 0.000 0.216 168 A C 2.403 180.004 177.584 0.029 0.000 1.186 168 A CA 1.297 53.346 52.037 0.020 0.000 0.620 168 A CB -0.471 18.541 19.000 0.020 0.000 0.822 168 A HN 0.392 nan 8.150 nan 0.000 0.443 169 R N -1.933 118.605 120.500 0.063 0.000 2.081 169 R HA -0.110 4.222 4.340 -0.013 0.000 0.235 169 R C 2.014 178.392 176.300 0.130 0.000 1.131 169 R CA 1.453 57.596 56.100 0.071 0.000 0.960 169 R CB -0.563 29.776 30.300 0.065 0.000 0.856 169 R HN 0.552 nan 8.270 nan 0.000 0.436 170 F N 2.247 122.170 119.950 -0.044 0.000 2.095 170 F HA -0.165 4.354 4.527 -0.013 0.000 0.298 170 F C 2.134 177.874 175.800 -0.101 0.000 1.104 170 F CA 1.501 59.460 58.000 -0.067 0.000 1.232 170 F CB -0.275 38.666 39.000 -0.099 0.000 0.987 170 F HN -0.145 nan 8.300 nan 0.000 0.475 171 R N -0.540 119.884 120.500 -0.126 0.000 2.092 171 R HA -0.179 4.153 4.340 -0.013 0.000 0.231 171 R C 2.138 178.322 176.300 -0.193 0.000 1.119 171 R CA 1.370 57.301 56.100 -0.282 0.000 0.970 171 R CB -0.614 29.535 30.300 -0.253 0.000 0.864 171 R HN 0.276 nan 8.270 nan 0.000 0.440 172 Q N 0.746 120.488 119.800 -0.097 0.000 2.119 172 Q HA -0.094 4.238 4.340 -0.013 0.000 0.201 172 Q C 2.076 178.039 176.000 -0.062 0.000 0.972 172 Q CA 1.777 57.535 55.803 -0.075 0.000 0.847 172 Q CB -0.216 28.500 28.738 -0.038 0.000 0.903 172 Q HN 0.156 nan 8.270 nan 0.000 0.433 173 S N -0.853 114.833 115.700 -0.024 0.000 2.368 173 S HA -0.066 4.396 4.470 -0.013 0.000 0.224 173 S C 1.833 176.412 174.600 -0.035 0.000 1.029 173 S CA 1.160 59.367 58.200 0.011 0.000 0.988 173 S CB -0.284 62.980 63.200 0.107 0.000 0.838 173 S HN 0.498 nan 8.310 nan 0.000 0.462 174 I N 1.643 122.141 120.570 -0.119 0.000 2.226 174 I HA -0.141 4.021 4.170 -0.013 0.000 0.245 174 I C 2.815 178.810 176.117 -0.203 0.000 1.100 174 I CA 1.067 62.257 61.300 -0.184 0.000 1.374 174 I CB -0.548 37.249 38.000 -0.338 0.000 1.057 174 I HN 0.380 nan 8.210 nan 0.000 0.413 175 A N 0.535 123.236 122.820 -0.198 0.000 1.940 175 A HA -0.234 4.078 4.320 -0.013 0.000 0.219 175 A C 2.198 179.709 177.584 -0.122 0.000 1.176 175 A CA 1.796 53.726 52.037 -0.179 0.000 0.631 175 A CB -0.538 18.368 19.000 -0.158 0.000 0.814 175 A HN 0.465 nan 8.150 nan 0.000 0.446 176 E N -1.070 119.079 120.200 -0.085 0.000 2.107 176 E HA -0.125 4.217 4.350 -0.013 0.000 0.191 176 E C 2.051 178.624 176.600 -0.045 0.000 0.982 176 E CA 1.038 57.407 56.400 -0.053 0.000 0.809 176 E CB -0.241 29.440 29.700 -0.031 0.000 0.756 176 E HN 0.738 nan 8.360 nan 0.000 0.459 177 M N 0.700 120.270 119.600 -0.050 0.000 2.065 177 M HA -0.158 4.314 4.480 -0.013 0.000 0.259 177 M C 1.871 178.143 176.300 -0.046 0.000 1.069 177 M CA 1.546 56.827 55.300 -0.032 0.000 1.110 177 M CB 0.150 32.735 32.600 -0.025 0.000 1.328 177 M HN -0.011 nan 8.290 nan 0.000 0.405 178 V N 0.644 120.491 119.914 -0.112 0.000 3.406 178 V HA -0.025 4.087 4.120 -0.013 0.000 0.263 178 V C 0.486 176.545 176.094 -0.058 0.000 1.172 178 V CA 0.776 63.009 62.300 -0.111 0.000 1.140 178 V CB -1.086 30.520 31.823 -0.363 0.000 0.784 178 V HN 0.836 nan 8.190 nan 0.000 0.467 179 N N 0.363 119.023 118.700 -0.066 0.000 2.753 179 N HA -0.167 4.565 4.740 -0.013 0.000 0.252 179 N C -1.014 174.470 175.510 -0.043 0.000 1.071 179 N CA 0.613 53.638 53.050 -0.040 0.000 0.690 179 N CB -0.918 37.563 38.487 -0.010 0.000 0.906 179 N HN 0.233 nan 8.380 nan 0.000 0.552 180 V N 0.812 120.675 119.914 -0.085 0.000 2.733 180 V HA 0.278 4.390 4.120 -0.013 0.000 0.306 180 V C -0.031 176.001 176.094 -0.104 0.000 1.084 180 V CA -0.995 61.253 62.300 -0.086 0.000 0.905 180 V CB 1.789 33.533 31.823 -0.132 0.000 1.010 180 V HN 0.406 nan 8.190 nan 0.000 0.424 181 D N 3.310 123.663 120.400 -0.077 0.000 2.658 181 D HA 0.025 4.656 4.640 -0.013 0.000 0.230 181 D C 1.222 177.445 176.300 -0.128 0.000 1.118 181 D CA 0.904 54.855 54.000 -0.082 0.000 0.848 181 D CB 1.619 42.385 40.800 -0.057 0.000 1.160 181 D HN 0.746 nan 8.370 nan 0.000 0.497 182 A N 4.932 127.671 122.820 -0.135 0.000 2.076 182 A HA -0.190 4.122 4.320 -0.013 0.000 0.220 182 A C 2.017 179.468 177.584 -0.222 0.000 1.160 182 A CA 1.169 53.095 52.037 -0.186 0.000 0.653 182 A CB -0.194 18.716 19.000 -0.150 0.000 0.801 182 A HN 0.678 nan 8.150 nan 0.000 0.455 183 R N -0.176 120.231 120.500 -0.156 0.000 2.316 183 R HA 0.062 4.394 4.340 -0.013 0.000 0.202 183 R C 1.052 177.249 176.300 -0.171 0.000 1.029 183 R CA 1.024 57.042 56.100 -0.137 0.000 1.018 183 R CB -0.034 30.229 30.300 -0.060 0.000 0.888 183 R HN 0.375 nan 8.270 nan 0.000 0.471 184 S N -0.400 115.175 115.700 -0.208 0.000 2.568 184 S HA 0.199 4.661 4.470 -0.013 0.000 0.232 184 S C -0.225 174.153 174.600 -0.371 0.000 0.975 184 S CA -0.343 57.768 58.200 -0.149 0.000 0.949 184 S CB 0.898 64.070 63.200 -0.046 0.000 0.829 184 S HN -0.106 nan 8.310 nan 0.000 0.479 185 V N 3.144 122.658 119.914 -0.667 0.000 2.555 185 V HA 0.447 4.559 4.120 -0.013 0.000 0.302 185 V C -0.750 174.742 176.094 -1.003 0.000 1.038 185 V CA -0.725 61.179 62.300 -0.661 0.000 0.887 185 V CB 1.470 33.022 31.823 -0.451 0.000 0.991 185 V HN 0.395 nan 8.190 nan 0.000 0.434 186 H N 3.495 122.420 119.070 -0.242 0.000 2.970 186 H HA 0.798 5.345 4.556 -0.015 0.000 0.315 186 H C -0.307 174.806 175.328 -0.358 0.000 0.992 186 H CA -0.235 55.640 56.048 -0.289 0.000 1.363 186 H CB 1.947 31.592 29.762 -0.195 0.000 1.532 186 H HN 0.828 nan 8.280 nan 0.000 0.514 187 A N 3.236 125.796 122.820 -0.434 0.000 2.589 187 A HA 0.633 4.945 4.320 -0.013 0.000 0.296 187 A C -1.945 175.437 177.584 -0.336 0.000 1.062 187 A CA -0.671 51.126 52.037 -0.401 0.000 0.686 187 A CB 1.638 20.231 19.000 -0.678 0.000 1.282 187 A HN 0.511 nan 8.150 nan 0.000 0.404 188 Y N 0.723 121.059 120.300 0.060 0.000 2.587 188 Y HA 0.708 5.250 4.550 -0.014 0.000 0.337 188 Y C 0.116 175.985 175.900 -0.052 0.000 1.065 188 Y CA -1.108 57.007 58.100 0.025 0.000 1.126 188 Y CB 1.857 40.281 38.460 -0.060 0.000 1.279 188 Y HN 0.437 nan 8.280 nan 0.000 0.489 189 I N 2.927 123.527 120.570 0.050 0.000 2.436 189 I HA 0.416 4.578 4.170 -0.013 0.000 0.289 189 I C -0.571 175.365 176.117 -0.301 0.000 1.010 189 I CA -0.633 60.535 61.300 -0.221 0.000 1.098 189 I CB 1.371 39.316 38.000 -0.091 0.000 1.266 189 I HN 0.661 nan 8.210 nan 0.000 0.434 190 M N 2.856 122.040 119.600 -0.693 0.000 2.727 190 M HA 0.753 5.225 4.480 -0.013 0.000 0.300 190 M C 0.433 176.425 176.300 -0.514 0.000 1.246 190 M CA -0.355 54.539 55.300 -0.677 0.000 0.835 190 M CB 2.739 34.830 32.600 -0.849 0.000 1.755 190 M HN 0.791 nan 8.290 nan 0.000 0.473 191 G N 1.026 109.715 108.800 -0.184 0.000 2.512 191 G HA2 -0.163 3.789 3.960 -0.013 0.000 0.210 191 G HA3 -0.163 3.789 3.960 -0.013 0.000 0.210 191 G C -0.892 174.028 174.900 0.034 0.000 1.295 191 G CA -0.515 44.608 45.100 0.037 0.000 0.934 191 G HN 0.856 nan 8.290 nan 0.000 0.554 192 E N 0.111 120.351 120.200 0.067 0.000 2.344 192 E HA 0.327 4.669 4.350 -0.013 0.000 0.270 192 E C 0.243 176.894 176.600 0.085 0.000 1.021 192 E CA -0.385 56.060 56.400 0.075 0.000 0.887 192 E CB 0.302 30.037 29.700 0.058 0.000 0.997 192 E HN 0.688 nan 8.360 nan 0.000 0.429 193 H N 3.549 122.631 119.070 0.020 0.000 3.138 193 H HA 0.322 4.871 4.556 -0.012 0.000 0.275 193 H C 0.073 175.414 175.328 0.020 0.000 0.997 193 H CA 1.542 57.600 56.048 0.015 0.000 1.460 193 H CB 0.028 29.800 29.762 0.016 0.000 1.524 193 H HN 0.691 nan 8.280 nan 0.000 0.532 194 G N 3.837 112.412 108.800 -0.375 0.000 2.368 194 G HA2 -0.132 3.820 3.960 -0.013 0.000 0.269 194 G HA3 -0.132 3.820 3.960 -0.013 0.000 0.269 194 G C 0.053 174.862 174.900 -0.151 0.000 1.291 194 G CA -0.027 44.893 45.100 -0.300 0.000 0.903 194 G HN 0.463 nan 8.290 nan 0.000 0.483 195 D N 0.369 120.714 120.400 -0.092 0.000 2.123 195 D HA -0.133 4.499 4.640 -0.013 0.000 0.196 195 D C 2.692 179.010 176.300 0.030 0.000 0.992 195 D CA 2.486 56.460 54.000 -0.044 0.000 0.833 195 D CB -0.345 40.433 40.800 -0.036 0.000 0.954 195 D HN 0.609 nan 8.370 nan 0.000 0.455 196 T N -0.507 114.072 114.554 0.042 0.000 3.163 196 T HA -0.082 4.260 4.350 -0.013 0.000 0.260 196 T C 0.763 175.575 174.700 0.187 0.000 1.156 196 T CA -0.102 62.056 62.100 0.096 0.000 1.072 196 T CB -0.398 68.508 68.868 0.063 0.000 0.937 196 T HN 0.314 nan 8.240 nan 0.000 0.528 197 E N 1.331 121.630 120.200 0.164 0.000 2.418 197 E HA 0.361 4.703 4.350 -0.013 0.000 0.261 197 E C -0.373 176.412 176.600 0.307 0.000 1.070 197 E CA -0.865 55.642 56.400 0.178 0.000 0.931 197 E CB 0.157 29.904 29.700 0.079 0.000 0.954 197 E HN 0.570 nan 8.360 nan 0.000 0.439 198 F N -1.262 118.640 119.950 -0.081 0.000 2.613 198 F HA 0.644 5.164 4.527 -0.012 0.000 0.314 198 F C -2.962 172.473 175.800 -0.608 0.000 1.075 198 F CA -3.563 54.188 58.000 -0.415 0.000 0.945 198 F CB 1.252 40.088 39.000 -0.273 0.000 1.310 198 F HN 0.207 nan 8.300 nan 0.000 0.467 199 P HA 0.242 nan 4.420 nan 0.000 0.297 199 P C -0.729 176.289 177.300 -0.470 0.000 1.319 199 P CA -0.364 62.139 63.100 -0.996 0.000 0.810 199 P CB 2.101 32.830 31.700 -1.618 0.000 0.947 200 V N 4.943 124.706 119.914 -0.251 0.000 2.055 200 V HA 0.031 4.143 4.120 -0.013 0.000 0.248 200 V C 1.254 177.448 176.094 0.166 0.000 1.476 200 V CA -0.005 62.334 62.300 0.064 0.000 1.417 200 V CB -1.529 30.372 31.823 0.130 0.000 1.465 200 V HN 0.649 nan 8.190 nan 0.000 0.502 201 W N 1.673 123.068 121.300 0.158 0.000 2.350 201 W HA -0.231 4.421 4.660 -0.012 0.000 0.289 201 W C 2.685 179.275 176.519 0.119 0.000 1.215 201 W CA 1.227 58.656 57.345 0.141 0.000 1.236 201 W CB -0.235 29.268 29.460 0.072 0.000 1.130 201 W HN 0.646 nan 8.180 nan 0.000 0.541 202 S N -0.875 115.041 115.700 0.360 0.000 2.419 202 S HA -0.258 4.204 4.470 -0.013 0.000 0.235 202 S C 0.996 175.609 174.600 0.022 0.000 1.019 202 S CA 1.751 60.063 58.200 0.187 0.000 0.982 202 S CB -0.680 62.633 63.200 0.190 0.000 0.789 202 S HN 0.431 nan 8.310 nan 0.000 0.490 203 H N 0.826 120.009 119.070 0.188 0.000 2.893 203 H HA 0.643 5.190 4.556 -0.014 0.000 0.270 203 H C 0.799 176.202 175.328 0.125 0.000 1.095 203 H CA -0.058 56.084 56.048 0.156 0.000 1.186 203 H CB 0.141 30.008 29.762 0.175 0.000 1.562 203 H HN 0.548 nan 8.280 nan 0.000 0.536 204 A N 1.624 124.577 122.820 0.222 0.000 2.511 204 A HA 0.352 4.664 4.320 -0.013 0.000 0.242 204 A C 0.315 177.956 177.584 0.095 0.000 1.069 204 A CA 0.134 52.226 52.037 0.093 0.000 0.763 204 A CB -0.297 18.746 19.000 0.071 0.000 1.001 204 A HN 0.739 nan 8.150 nan 0.000 0.498 205 N N -0.295 118.427 118.700 0.036 0.000 2.825 205 N HA 0.652 5.384 4.740 -0.013 0.000 0.253 205 N C -1.442 174.073 175.510 0.009 0.000 1.426 205 N CA -0.783 52.307 53.050 0.067 0.000 0.851 205 N CB 1.113 39.667 38.487 0.112 0.000 1.470 205 N HN 0.365 nan 8.380 nan 0.000 0.517 206 I N 0.114 120.698 120.570 0.024 0.000 2.468 206 I HA 0.500 4.662 4.170 -0.013 0.000 0.284 206 I C 0.667 176.861 176.117 0.128 0.000 1.038 206 I CA -0.745 60.511 61.300 -0.073 0.000 1.083 206 I CB 1.563 39.275 38.000 -0.480 0.000 1.223 206 I HN 1.036 nan 8.210 nan 0.000 0.443 207 G N 4.188 113.091 108.800 0.172 0.000 2.225 207 G HA2 -0.175 3.777 3.960 -0.013 0.000 0.267 207 G HA3 -0.175 3.777 3.960 -0.013 0.000 0.267 207 G C 1.028 176.012 174.900 0.140 0.000 1.024 207 G CA 0.618 45.822 45.100 0.173 0.000 0.784 207 G HN 1.475 nan 8.290 nan 0.000 0.507 208 G N -2.981 105.895 108.800 0.127 0.000 2.225 208 G HA2 -0.113 3.839 3.960 -0.013 0.000 0.254 208 G HA3 -0.113 3.839 3.960 -0.013 0.000 0.254 208 G C 0.534 175.503 174.900 0.115 0.000 0.988 208 G CA 0.505 45.650 45.100 0.075 0.000 0.625 208 G HN 1.649 nan 8.290 nan 0.000 0.527 209 V N 2.949 122.971 119.914 0.181 0.000 2.372 209 V HA 0.399 4.511 4.120 -0.013 0.000 0.261 209 V C 1.324 177.568 176.094 0.249 0.000 1.055 209 V CA 0.386 62.824 62.300 0.229 0.000 0.930 209 V CB 0.686 32.719 31.823 0.351 0.000 1.031 209 V HN 0.364 nan 8.190 nan 0.000 0.479 210 T N 6.483 121.143 114.554 0.177 0.000 2.923 210 T HA -0.024 4.318 4.350 -0.013 0.000 0.320 210 T C 1.583 176.419 174.700 0.226 0.000 1.074 210 T CA -0.035 62.162 62.100 0.162 0.000 1.131 210 T CB 0.257 69.189 68.868 0.107 0.000 1.058 210 T HN 0.375 nan 8.240 nan 0.000 0.535 211 I N 2.208 122.899 120.570 0.201 0.000 2.179 211 I HA -0.181 3.981 4.170 -0.013 0.000 0.242 211 I C 2.701 178.940 176.117 0.203 0.000 1.088 211 I CA 1.630 63.064 61.300 0.223 0.000 1.357 211 I CB -1.859 36.298 38.000 0.262 0.000 1.051 211 I HN 0.799 nan 8.210 nan 0.000 0.409 212 A N 0.895 123.797 122.820 0.136 0.000 1.892 212 A HA -0.235 4.077 4.320 -0.013 0.000 0.218 212 A C 2.205 179.848 177.584 0.098 0.000 1.188 212 A CA 1.941 54.026 52.037 0.080 0.000 0.631 212 A CB -0.710 18.321 19.000 0.051 0.000 0.822 212 A HN 0.568 nan 8.150 nan 0.000 0.447 213 E N -1.575 118.697 120.200 0.120 0.000 2.150 213 E HA -0.179 4.163 4.350 -0.013 0.000 0.193 213 E C 1.901 178.575 176.600 0.122 0.000 0.985 213 E CA 0.825 57.281 56.400 0.094 0.000 0.814 213 E CB -0.267 29.486 29.700 0.088 0.000 0.752 213 E HN 0.870 nan 8.360 nan 0.000 0.466 214 W N 1.636 122.973 121.300 0.060 0.000 2.388 214 W HA -0.134 4.518 4.660 -0.013 0.000 0.294 214 W C 1.822 178.421 176.519 0.133 0.000 1.212 214 W CA 1.012 58.431 57.345 0.123 0.000 1.271 214 W CB -0.045 29.486 29.460 0.118 0.000 1.126 214 W HN -0.100 nan 8.180 nan 0.000 0.535 215 V N 1.344 121.439 119.914 0.302 0.000 2.427 215 V HA -0.290 3.822 4.120 -0.013 0.000 0.248 215 V C 2.303 178.431 176.094 0.056 0.000 1.051 215 V CA 2.024 64.436 62.300 0.187 0.000 1.048 215 V CB -0.737 31.151 31.823 0.107 0.000 0.666 215 V HN -0.104 nan 8.190 nan 0.000 0.456 216 K N 0.759 121.163 120.400 0.007 0.000 2.097 216 K HA -0.055 4.257 4.320 -0.013 0.000 0.206 216 K C 2.063 178.580 176.600 -0.140 0.000 1.049 216 K CA 1.569 57.825 56.287 -0.052 0.000 0.933 216 K CB -0.758 31.714 32.500 -0.046 0.000 0.717 216 K HN 0.485 nan 8.250 nan 0.000 0.442 217 A N -0.161 122.507 122.820 -0.254 0.000 2.072 217 A HA -0.029 4.283 4.320 -0.013 0.000 0.216 217 A C 0.162 177.285 177.584 -0.769 0.000 1.156 217 A CA 0.724 52.446 52.037 -0.525 0.000 0.701 217 A CB -0.118 18.461 19.000 -0.701 0.000 0.816 217 A HN 0.267 nan 8.150 nan 0.000 0.458 218 H N -0.628 118.349 119.070 -0.156 0.000 2.379 218 H HA 0.184 4.732 4.556 -0.013 0.000 0.229 218 H C -2.190 173.141 175.328 0.005 0.000 1.423 218 H CA -1.456 54.547 56.048 -0.073 0.000 1.375 218 H CB 0.517 30.248 29.762 -0.051 0.000 1.592 218 H HN 0.321 nan 8.280 nan 0.000 0.507 219 P HA -0.144 nan 4.420 nan 0.000 0.226 219 P C 0.605 177.940 177.300 0.059 0.000 1.146 219 P CA 0.866 63.989 63.100 0.039 0.000 0.773 219 P CB 0.451 32.152 31.700 0.001 0.000 0.772 220 E N 0.312 120.562 120.200 0.084 0.000 2.265 220 E HA -0.053 4.289 4.350 -0.013 0.000 0.196 220 E C 0.959 177.606 176.600 0.078 0.000 0.996 220 E CA 0.459 56.903 56.400 0.074 0.000 0.832 220 E CB -0.759 28.992 29.700 0.084 0.000 0.756 220 E HN 0.382 nan 8.360 nan 0.000 0.491 221 I N 2.330 122.964 120.570 0.108 0.000 2.389 221 I HA 0.027 4.189 4.170 -0.013 0.000 0.295 221 I C 0.126 176.278 176.117 0.058 0.000 1.117 221 I CA -0.515 60.843 61.300 0.098 0.000 1.317 221 I CB 0.253 38.343 38.000 0.151 0.000 1.431 221 I HN -0.174 nan 8.210 nan 0.000 0.521 222 K N 4.261 124.685 120.400 0.040 0.000 2.295 222 K HA 0.009 4.321 4.320 -0.013 0.000 0.270 222 K C 1.013 177.610 176.600 -0.004 0.000 1.011 222 K CA 0.043 56.341 56.287 0.018 0.000 0.953 222 K CB 0.585 33.096 32.500 0.020 0.000 0.956 222 K HN 0.320 nan 8.250 nan 0.000 0.477 223 E N 1.593 121.778 120.200 -0.025 0.000 2.153 223 E HA -0.194 4.148 4.350 -0.013 0.000 0.194 223 E C 0.789 177.355 176.600 -0.056 0.000 0.988 223 E CA 1.688 58.047 56.400 -0.069 0.000 0.811 223 E CB 0.005 29.664 29.700 -0.068 0.000 0.746 223 E HN 0.688 nan 8.360 nan 0.000 0.466 224 D N -0.691 119.701 120.400 -0.014 0.000 2.317 224 D HA -0.128 4.504 4.640 -0.013 0.000 0.211 224 D C 1.142 177.464 176.300 0.036 0.000 0.966 224 D CA 0.484 54.491 54.000 0.012 0.000 0.876 224 D CB 0.033 40.844 40.800 0.018 0.000 0.927 224 D HN 0.029 nan 8.370 nan 0.000 0.519 225 K N 0.630 121.050 120.400 0.034 0.000 2.155 225 K HA 0.088 4.400 4.320 -0.013 0.000 0.203 225 K C 2.410 179.070 176.600 0.099 0.000 1.052 225 K CA 0.157 56.480 56.287 0.061 0.000 0.948 225 K CB -0.270 32.263 32.500 0.055 0.000 0.728 225 K HN 0.299 nan 8.250 nan 0.000 0.448 226 L N 0.661 121.918 121.223 0.058 0.000 2.056 226 L HA -0.142 4.190 4.340 -0.013 0.000 0.207 226 L C 2.358 179.381 176.870 0.254 0.000 1.078 226 L CA 0.715 55.612 54.840 0.095 0.000 0.749 226 L CB -0.554 41.327 42.059 -0.297 0.000 0.901 226 L HN -0.141 nan 8.230 nan 0.000 0.433 227 V N 0.137 120.133 119.914 0.137 0.000 2.295 227 V HA -0.326 3.786 4.120 -0.013 0.000 0.246 227 V C 2.541 178.777 176.094 0.238 0.000 1.049 227 V CA 2.006 64.430 62.300 0.207 0.000 1.024 227 V CB -0.578 31.311 31.823 0.110 0.000 0.648 227 V HN 0.444 nan 8.190 nan 0.000 0.447 228 K N -0.322 120.175 120.400 0.161 0.000 2.057 228 K HA -0.196 4.116 4.320 -0.013 0.000 0.207 228 K C 2.271 178.957 176.600 0.144 0.000 1.049 228 K CA 1.789 58.148 56.287 0.121 0.000 0.931 228 K CB -0.210 32.341 32.500 0.085 0.000 0.714 228 K HN 0.412 nan 8.250 nan 0.000 0.440 229 M N 0.167 119.899 119.600 0.220 0.000 2.073 229 M HA -0.231 4.241 4.480 -0.013 0.000 0.258 229 M C 1.958 178.411 176.300 0.255 0.000 1.070 229 M CA 1.945 57.403 55.300 0.264 0.000 1.103 229 M CB -0.270 32.566 32.600 0.394 0.000 1.321 229 M HN 0.271 nan 8.290 nan 0.000 0.405 230 F N 0.750 120.812 119.950 0.186 0.000 2.186 230 F HA -0.124 4.394 4.527 -0.015 0.000 0.299 230 F C 1.993 177.776 175.800 -0.030 0.000 1.090 230 F CA 1.886 59.862 58.000 -0.040 0.000 1.307 230 F CB -0.488 38.474 39.000 -0.065 0.000 1.019 230 F HN 0.248 nan 8.300 nan 0.000 0.489 231 E N 0.133 120.210 120.200 -0.205 0.000 2.085 231 E HA -0.229 4.113 4.350 -0.013 0.000 0.194 231 E C 1.812 178.252 176.600 -0.266 0.000 0.994 231 E CA 1.631 57.856 56.400 -0.292 0.000 0.801 231 E CB -0.158 29.510 29.700 -0.054 0.000 0.743 231 E HN 0.384 nan 8.360 nan 0.000 0.453 232 D N -0.419 119.907 120.400 -0.124 0.000 2.219 232 D HA -0.115 4.517 4.640 -0.013 0.000 0.205 232 D C 1.889 178.123 176.300 -0.110 0.000 0.970 232 D CA 0.582 54.539 54.000 -0.072 0.000 0.851 232 D CB 0.066 40.868 40.800 0.003 0.000 0.943 232 D HN 0.087 nan 8.370 nan 0.000 0.488 233 V N 0.695 120.498 119.914 -0.185 0.000 2.379 233 V HA -0.153 3.958 4.120 -0.013 0.000 0.245 233 V C 2.552 178.486 176.094 -0.268 0.000 1.044 233 V CA 1.215 63.409 62.300 -0.176 0.000 1.036 233 V CB -0.332 31.395 31.823 -0.161 0.000 0.664 233 V HN 0.091 nan 8.190 nan 0.000 0.453 234 R N 0.255 120.435 120.500 -0.533 0.000 2.096 234 R HA -0.164 4.168 4.340 -0.013 0.000 0.235 234 R C 1.314 177.473 176.300 -0.235 0.000 1.127 234 R CA 1.832 57.660 56.100 -0.452 0.000 0.968 234 R CB -0.126 29.776 30.300 -0.665 0.000 0.861 234 R HN 0.503 nan 8.270 nan 0.000 0.440 235 D N -0.163 120.127 120.400 -0.185 0.000 2.340 235 D HA 0.098 4.730 4.640 -0.013 0.000 0.217 235 D C 1.260 177.574 176.300 0.024 0.000 1.081 235 D CA 0.500 54.461 54.000 -0.065 0.000 0.842 235 D CB 0.614 41.377 40.800 -0.061 0.000 0.934 235 D HN 0.288 nan 8.370 nan 0.000 0.511 236 A N 1.625 124.433 122.820 -0.020 0.000 1.884 236 A HA -0.244 4.067 4.320 -0.013 0.000 0.219 236 A C 2.364 179.965 177.584 0.029 0.000 1.197 236 A CA 2.428 54.469 52.037 0.007 0.000 0.637 236 A CB -0.733 18.266 19.000 -0.002 0.000 0.827 236 A HN 0.290 nan 8.150 nan 0.000 0.450 237 A N -1.726 121.119 122.820 0.041 0.000 1.908 237 A HA -0.140 4.171 4.320 -0.013 0.000 0.218 237 A C 2.160 179.772 177.584 0.047 0.000 1.181 237 A CA 1.878 53.941 52.037 0.043 0.000 0.627 237 A CB -0.918 18.121 19.000 0.064 0.000 0.818 237 A HN 0.853 nan 8.150 nan 0.000 0.445 238 Y N 0.663 120.944 120.300 -0.032 0.000 2.097 238 Y HA -0.260 4.282 4.550 -0.014 0.000 0.282 238 Y C 2.379 178.263 175.900 -0.026 0.000 1.152 238 Y CA 2.584 60.667 58.100 -0.029 0.000 1.136 238 Y CB -0.399 38.038 38.460 -0.038 0.000 0.975 238 Y HN 0.395 nan 8.280 nan 0.000 0.498 239 E N 0.535 120.727 120.200 -0.013 0.000 2.077 239 E HA -0.188 4.154 4.350 -0.013 0.000 0.193 239 E C 2.044 178.562 176.600 -0.137 0.000 0.989 239 E CA 2.089 58.430 56.400 -0.097 0.000 0.800 239 E CB -0.566 29.151 29.700 0.029 0.000 0.746 239 E HN 0.666 nan 8.360 nan 0.000 0.452 240 I N 0.039 120.555 120.570 -0.090 0.000 2.202 240 I HA -0.241 3.921 4.170 -0.013 0.000 0.242 240 I C 2.337 178.385 176.117 -0.115 0.000 1.091 240 I CA 1.022 62.268 61.300 -0.091 0.000 1.368 240 I CB -0.319 37.636 38.000 -0.076 0.000 1.058 240 I HN 0.130 nan 8.210 nan 0.000 0.410 241 I N 0.799 121.294 120.570 -0.125 0.000 2.264 241 I HA -0.321 3.841 4.170 -0.013 0.000 0.248 241 I C 2.663 178.683 176.117 -0.162 0.000 1.111 241 I CA 1.369 62.598 61.300 -0.119 0.000 1.382 241 I CB -0.388 37.551 38.000 -0.102 0.000 1.060 241 I HN 0.242 nan 8.210 nan 0.000 0.418 242 K N 1.176 121.418 120.400 -0.263 0.000 2.148 242 K HA -0.145 4.167 4.320 -0.013 0.000 0.204 242 K C 2.052 178.562 176.600 -0.149 0.000 1.050 242 K CA 1.244 57.372 56.287 -0.265 0.000 0.942 242 K CB 0.109 32.364 32.500 -0.407 0.000 0.724 242 K HN 0.319 nan 8.250 nan 0.000 0.446 243 L N 0.528 121.678 121.223 -0.122 0.000 2.084 243 L HA -0.082 4.250 4.340 -0.013 0.000 0.202 243 L C 2.005 178.842 176.870 -0.056 0.000 1.074 243 L CA 1.246 56.040 54.840 -0.076 0.000 0.757 243 L CB -0.145 41.875 42.059 -0.065 0.000 0.918 243 L HN 0.117 nan 8.230 nan 0.000 0.444 244 K N -0.878 119.488 120.400 -0.057 0.000 2.387 244 K HA 0.383 4.694 4.320 -0.013 0.000 0.203 244 K C 1.126 177.717 176.600 -0.015 0.000 1.030 244 K CA 0.553 56.821 56.287 -0.032 0.000 1.099 244 K CB 1.126 33.604 32.500 -0.038 0.000 0.863 244 K HN 0.180 nan 8.250 nan 0.000 0.529 245 G N 0.609 109.389 108.800 -0.034 0.000 2.336 245 G HA2 -0.272 3.680 3.960 -0.013 0.000 0.233 245 G HA3 -0.272 3.680 3.960 -0.013 0.000 0.233 245 G C 0.239 175.141 174.900 0.002 0.000 1.053 245 G CA -0.045 45.044 45.100 -0.018 0.000 0.625 245 G HN 0.832 nan 8.290 nan 0.000 0.511 246 A N -1.933 120.902 122.820 0.025 0.000 2.581 246 A HA 0.897 5.209 4.320 -0.013 0.000 0.290 246 A C -0.550 177.029 177.584 -0.008 0.000 1.119 246 A CA 0.839 52.917 52.037 0.069 0.000 0.670 246 A CB 1.218 20.325 19.000 0.178 0.000 1.280 246 A HN 1.515 nan 8.150 nan 0.000 0.425 247 T N -0.151 114.416 114.554 0.022 0.000 2.881 247 T HA 0.681 5.023 4.350 -0.013 0.000 0.290 247 T C -0.453 174.242 174.700 -0.007 0.000 1.000 247 T CA 0.280 62.288 62.100 -0.153 0.000 0.978 247 T CB 0.422 69.248 68.868 -0.071 0.000 0.997 247 T HN 1.436 nan 8.240 nan 0.000 0.443 248 F N 1.663 121.520 119.950 -0.155 0.000 2.764 248 F HA 0.298 4.815 4.527 -0.016 0.000 0.393 248 F C 0.912 176.667 175.800 -0.075 0.000 0.854 248 F CA -0.563 57.348 58.000 -0.149 0.000 1.003 248 F CB -0.218 38.646 39.000 -0.227 0.000 1.085 248 F HN 0.455 nan 8.300 nan 0.000 0.592 249 Y N 2.674 122.925 120.300 -0.081 0.000 2.224 249 Y HA 0.125 4.669 4.550 -0.010 0.000 0.289 249 Y C 2.580 178.504 175.900 0.040 0.000 1.146 249 Y CA 1.321 59.445 58.100 0.040 0.000 1.182 249 Y CB -1.172 37.246 38.460 -0.070 0.000 0.983 249 Y HN 0.288 nan 8.280 nan 0.000 0.524 250 G N -0.103 108.777 108.800 0.133 0.000 2.434 250 G HA2 -0.257 3.695 3.960 -0.013 0.000 0.214 250 G HA3 -0.257 3.695 3.960 -0.013 0.000 0.214 250 G C 1.715 176.671 174.900 0.092 0.000 1.202 250 G CA 1.033 46.187 45.100 0.090 0.000 0.788 250 G HN 0.356 nan 8.290 nan 0.000 0.539 251 I N 1.820 122.438 120.570 0.080 0.000 2.286 251 I HA -0.017 4.145 4.170 -0.013 0.000 0.248 251 I C 2.942 179.125 176.117 0.111 0.000 1.115 251 I CA 1.277 62.615 61.300 0.063 0.000 1.392 251 I CB -0.408 37.612 38.000 0.034 0.000 1.065 251 I HN 0.196 nan 8.210 nan 0.000 0.418 252 A N -0.736 122.193 122.820 0.183 0.000 1.883 252 A HA -0.231 4.081 4.320 -0.013 0.000 0.217 252 A C 2.353 180.099 177.584 0.270 0.000 1.186 252 A CA 2.576 54.778 52.037 0.274 0.000 0.624 252 A CB -1.436 17.763 19.000 0.333 0.000 0.822 252 A HN 0.476 nan 8.150 nan 0.000 0.444 253 T N 0.172 114.845 114.554 0.198 0.000 2.777 253 T HA 0.049 4.391 4.350 -0.013 0.000 0.266 253 T C 2.233 177.006 174.700 0.122 0.000 1.040 253 T CA 1.444 63.629 62.100 0.141 0.000 1.141 253 T CB -0.445 68.483 68.868 0.101 0.000 0.868 253 T HN 0.598 nan 8.240 nan 0.000 0.444 254 A N 1.580 124.462 122.820 0.103 0.000 1.877 254 A HA -0.028 4.284 4.320 -0.013 0.000 0.216 254 A C 2.194 179.833 177.584 0.091 0.000 1.186 254 A CA 1.166 53.248 52.037 0.076 0.000 0.620 254 A CB -0.830 18.197 19.000 0.045 0.000 0.822 254 A HN 0.316 nan 8.150 nan 0.000 0.443 255 L N -0.379 120.907 121.223 0.105 0.000 2.042 255 L HA -0.146 4.186 4.340 -0.013 0.000 0.210 255 L C 2.962 179.994 176.870 0.269 0.000 1.076 255 L CA 2.004 56.894 54.840 0.084 0.000 0.749 255 L CB -1.380 40.613 42.059 -0.111 0.000 0.893 255 L HN 0.429 nan 8.230 nan 0.000 0.432 256 A N -1.038 122.006 122.820 0.374 0.000 1.969 256 A HA -0.221 4.091 4.320 -0.013 0.000 0.218 256 A C 2.432 180.106 177.584 0.151 0.000 1.169 256 A CA 1.545 53.751 52.037 0.282 0.000 0.635 256 A CB -0.406 18.668 19.000 0.124 0.000 0.810 256 A HN 0.339 nan 8.150 nan 0.000 0.445 257 R N 0.418 120.990 120.500 0.119 0.000 2.066 257 R HA 0.010 4.342 4.340 -0.013 0.000 0.232 257 R C 1.737 178.088 176.300 0.084 0.000 1.131 257 R CA 1.826 57.974 56.100 0.080 0.000 0.955 257 R CB -0.787 29.552 30.300 0.065 0.000 0.851 257 R HN 0.518 nan 8.270 nan 0.000 0.432 258 I N 0.274 120.899 120.570 0.092 0.000 2.208 258 I HA -0.304 3.858 4.170 -0.013 0.000 0.245 258 I C 2.066 178.240 176.117 0.096 0.000 1.097 258 I CA 1.646 62.997 61.300 0.084 0.000 1.363 258 I CB -0.326 37.717 38.000 0.072 0.000 1.051 258 I HN 0.162 nan 8.210 nan 0.000 0.413 259 S N 0.429 116.206 115.700 0.129 0.000 2.356 259 S HA -0.242 4.220 4.470 -0.013 0.000 0.223 259 S C 2.012 176.666 174.600 0.090 0.000 1.032 259 S CA 1.449 59.729 58.200 0.134 0.000 1.005 259 S CB -0.286 63.037 63.200 0.206 0.000 0.867 259 S HN 0.383 nan 8.310 nan 0.000 0.449 260 K N 1.397 121.841 120.400 0.075 0.000 2.147 260 K HA -0.070 4.242 4.320 -0.013 0.000 0.205 260 K C 2.138 178.767 176.600 0.048 0.000 1.049 260 K CA 1.126 57.443 56.287 0.049 0.000 0.936 260 K CB -0.309 32.213 32.500 0.036 0.000 0.722 260 K HN 0.310 nan 8.250 nan 0.000 0.446 261 A N 1.121 123.975 122.820 0.056 0.000 1.933 261 A HA -0.106 4.206 4.320 -0.013 0.000 0.218 261 A C 2.004 179.620 177.584 0.054 0.000 1.175 261 A CA 1.322 53.391 52.037 0.053 0.000 0.628 261 A CB -0.390 18.645 19.000 0.059 0.000 0.814 261 A HN 0.317 nan 8.150 nan 0.000 0.444 262 I N -0.468 120.139 120.570 0.063 0.000 2.188 262 I HA -0.180 3.982 4.170 -0.013 0.000 0.237 262 I C 2.244 178.393 176.117 0.054 0.000 1.073 262 I CA 0.978 62.316 61.300 0.063 0.000 1.359 262 I CB -0.450 37.597 38.000 0.080 0.000 1.083 262 I HN 0.224 nan 8.210 nan 0.000 0.412 263 L N 0.828 122.084 121.223 0.055 0.000 2.187 263 L HA -0.197 4.135 4.340 -0.013 0.000 0.213 263 L C 1.287 178.176 176.870 0.032 0.000 1.100 263 L CA 1.112 55.977 54.840 0.043 0.000 0.765 263 L CB -0.693 41.389 42.059 0.038 0.000 0.904 263 L HN 0.370 nan 8.230 nan 0.000 0.437 264 N N -0.708 118.011 118.700 0.032 0.000 2.230 264 N HA -0.008 4.724 4.740 -0.013 0.000 0.202 264 N C -0.109 175.417 175.510 0.026 0.000 1.119 264 N CA 0.126 53.191 53.050 0.025 0.000 0.851 264 N CB -0.032 38.469 38.487 0.022 0.000 0.990 264 N HN 0.083 nan 8.380 nan 0.000 0.497 265 D N 1.279 121.697 120.400 0.031 0.000 2.740 265 D HA -0.190 4.442 4.640 -0.013 0.000 0.231 265 D C 0.429 176.745 176.300 0.028 0.000 1.194 265 D CA 0.606 54.624 54.000 0.029 0.000 0.673 265 D CB -0.707 40.108 40.800 0.024 0.000 0.995 265 D HN 0.435 nan 8.370 nan 0.000 0.411 266 E N 0.404 120.622 120.200 0.031 0.000 2.299 266 E HA -0.035 4.307 4.350 -0.013 0.000 0.193 266 E C 0.609 177.227 176.600 0.030 0.000 0.998 266 E CA 0.171 56.589 56.400 0.030 0.000 0.851 266 E CB 0.045 29.765 29.700 0.033 0.000 0.795 266 E HN 0.363 nan 8.360 nan 0.000 0.492 267 N N 0.473 119.193 118.700 0.033 0.000 2.756 267 N HA -0.155 4.577 4.740 -0.013 0.000 0.248 267 N C -0.998 174.534 175.510 0.036 0.000 1.062 267 N CA 0.880 53.949 53.050 0.032 0.000 0.696 267 N CB -1.288 37.214 38.487 0.025 0.000 0.946 267 N HN 0.231 nan 8.380 nan 0.000 0.548 268 A N -0.572 122.274 122.820 0.043 0.000 2.293 268 A HA 0.634 4.946 4.320 -0.013 0.000 0.302 268 A C 0.555 178.175 177.584 0.060 0.000 1.119 268 A CA -0.428 51.639 52.037 0.050 0.000 0.823 268 A CB 1.174 20.205 19.000 0.052 0.000 1.097 268 A HN 0.075 nan 8.150 nan 0.000 0.491 269 V N 3.173 123.131 119.914 0.074 0.000 2.368 269 V HA 0.372 4.484 4.120 -0.013 0.000 0.266 269 V C -0.177 175.993 176.094 0.126 0.000 1.045 269 V CA 0.237 62.594 62.300 0.096 0.000 0.899 269 V CB -0.036 31.858 31.823 0.119 0.000 1.006 269 V HN 0.664 nan 8.190 nan 0.000 0.470 270 L N 6.906 128.197 121.223 0.112 0.000 2.388 270 L HA 0.568 4.900 4.340 -0.013 0.000 0.264 270 L C -2.728 174.207 176.870 0.109 0.000 0.998 270 L CA -2.053 52.863 54.840 0.125 0.000 0.817 270 L CB 3.146 45.260 42.059 0.090 0.000 1.338 270 L HN 0.355 nan 8.230 nan 0.000 0.414 271 P HA 0.397 nan 4.420 nan 0.000 0.286 271 P C -1.174 176.153 177.300 0.046 0.000 1.321 271 P CA 0.067 63.206 63.100 0.065 0.000 0.790 271 P CB 0.580 32.368 31.700 0.146 0.000 0.897 272 L N 1.281 122.524 121.223 0.032 0.000 2.303 272 L HA 0.567 4.899 4.340 -0.013 0.000 0.256 272 L C 0.169 177.080 176.870 0.068 0.000 1.034 272 L CA -1.066 53.805 54.840 0.052 0.000 0.832 272 L CB 2.057 44.158 42.059 0.070 0.000 1.403 272 L HN 0.146 nan 8.230 nan 0.000 0.419 273 S N 1.029 116.790 115.700 0.101 0.000 2.439 273 S HA 0.604 5.066 4.470 -0.013 0.000 0.282 273 S C -0.441 174.338 174.600 0.297 0.000 1.170 273 S CA -0.602 57.698 58.200 0.166 0.000 1.054 273 S CB 0.673 63.968 63.200 0.158 0.000 0.956 273 S HN 0.535 nan 8.310 nan 0.000 0.490 274 V N 1.434 121.483 119.914 0.226 0.000 3.074 274 V HA 0.631 4.743 4.120 -0.013 0.000 0.314 274 V C -0.754 175.188 176.094 -0.253 0.000 1.117 274 V CA -1.504 60.870 62.300 0.123 0.000 1.014 274 V CB 1.035 32.883 31.823 0.042 0.000 1.057 274 V HN 0.810 nan 8.190 nan 0.000 0.438 275 Y N 3.204 122.996 120.300 -0.846 0.000 2.442 275 Y HA 0.494 5.035 4.550 -0.014 0.000 0.330 275 Y C 0.430 176.068 175.900 -0.437 0.000 1.129 275 Y CA -0.086 57.426 58.100 -0.980 0.000 1.365 275 Y CB 1.053 38.827 38.460 -1.145 0.000 1.233 275 Y HN 0.631 nan 8.280 nan 0.000 0.529 276 M N 5.612 124.809 119.600 -0.672 0.000 2.188 276 M HA 0.149 4.621 4.480 -0.013 0.000 0.357 276 M C -0.794 175.367 176.300 -0.232 0.000 1.204 276 M CA 0.008 55.108 55.300 -0.334 0.000 1.095 276 M CB 0.907 33.347 32.600 -0.266 0.000 1.604 276 M HN 0.623 nan 8.290 nan 0.000 0.464 277 D N 2.252 122.613 120.400 -0.065 0.000 2.879 277 D HA 0.439 5.070 4.640 -0.013 0.000 0.351 277 D C 1.032 177.315 176.300 -0.028 0.000 1.239 277 D CA 0.333 54.336 54.000 0.004 0.000 0.771 277 D CB 0.956 41.788 40.800 0.054 0.000 1.176 277 D HN 0.971 nan 8.370 nan 0.000 0.496 278 G N 0.991 109.764 108.800 -0.045 0.000 2.491 278 G HA2 -0.250 3.702 3.960 -0.013 0.000 0.203 278 G HA3 -0.250 3.702 3.960 -0.013 0.000 0.203 278 G C 0.383 175.239 174.900 -0.073 0.000 1.052 278 G CA -0.680 44.391 45.100 -0.048 0.000 0.675 278 G HN 0.309 nan 8.290 nan 0.000 0.504 279 Q N 0.226 119.957 119.800 -0.116 0.000 2.304 279 Q HA 0.381 4.713 4.340 -0.013 0.000 0.315 279 Q C 0.558 176.495 176.000 -0.105 0.000 1.075 279 Q CA 0.923 56.578 55.803 -0.246 0.000 0.988 279 Q CB -0.312 28.254 28.738 -0.288 0.000 1.146 279 Q HN 0.763 nan 8.270 nan 0.000 0.383 280 Y N -0.170 120.112 120.300 -0.030 0.000 4.538 280 Y HA -0.290 4.251 4.550 -0.014 0.000 0.225 280 Y C 1.235 177.119 175.900 -0.027 0.000 1.074 280 Y CA 1.169 59.257 58.100 -0.021 0.000 1.942 280 Y CB -1.998 36.456 38.460 -0.011 0.000 1.618 280 Y HN 1.002 nan 8.280 nan 0.000 0.642 281 G N -0.306 108.528 108.800 0.056 0.000 2.198 281 G HA2 -0.250 3.702 3.960 -0.013 0.000 0.257 281 G HA3 -0.250 3.702 3.960 -0.013 0.000 0.257 281 G C -0.174 174.740 174.900 0.023 0.000 1.042 281 G CA 0.303 45.419 45.100 0.028 0.000 0.791 281 G HN 0.535 nan 8.290 nan 0.000 0.502 282 L N -0.680 120.556 121.223 0.022 0.000 2.319 282 L HA 0.744 5.076 4.340 -0.013 0.000 0.267 282 L C -0.007 176.827 176.870 -0.060 0.000 1.011 282 L CA -1.274 53.558 54.840 -0.013 0.000 0.818 282 L CB 2.020 44.081 42.059 0.003 0.000 1.316 282 L HN 0.110 nan 8.230 nan 0.000 0.432 283 N N 0.377 119.019 118.700 -0.097 0.000 2.504 283 N HA 0.156 4.888 4.740 -0.013 0.000 0.268 283 N C -1.590 173.808 175.510 -0.187 0.000 1.184 283 N CA -0.519 52.454 53.050 -0.129 0.000 0.875 283 N CB 2.442 40.904 38.487 -0.040 0.000 1.630 283 N HN 0.643 nan 8.380 nan 0.000 0.486 284 D N 0.685 120.892 120.400 -0.322 0.000 2.775 284 D HA -0.148 4.484 4.640 -0.013 0.000 0.235 284 D C -0.182 175.965 176.300 -0.255 0.000 1.120 284 D CA 1.016 54.881 54.000 -0.226 0.000 0.708 284 D CB -1.168 39.679 40.800 0.078 0.000 1.084 284 D HN 0.589 nan 8.370 nan 0.000 0.434 285 I N -4.646 115.551 120.570 -0.621 0.000 2.984 285 I HA 0.523 4.685 4.170 -0.013 0.000 0.303 285 I C -1.382 174.537 176.117 -0.330 0.000 1.381 285 I CA -1.219 59.941 61.300 -0.232 0.000 0.988 285 I CB 1.705 39.612 38.000 -0.154 0.000 1.307 285 I HN -0.263 nan 8.210 nan 0.000 0.460 286 Y N 4.417 124.701 120.300 -0.028 0.000 2.328 286 Y HA 0.775 5.317 4.550 -0.014 0.000 0.337 286 Y C -0.142 175.756 175.900 -0.003 0.000 1.008 286 Y CA -0.283 57.812 58.100 -0.008 0.000 1.129 286 Y CB 1.698 40.217 38.460 0.098 0.000 1.185 286 Y HN 0.488 nan 8.280 nan 0.000 0.476 287 I N 1.077 121.709 120.570 0.104 0.000 3.102 287 I HA 0.618 4.779 4.170 -0.013 0.000 0.310 287 I C -0.167 175.983 176.117 0.056 0.000 1.246 287 I CA -0.993 60.348 61.300 0.070 0.000 0.979 287 I CB 2.063 40.074 38.000 0.017 0.000 1.267 287 I HN 0.687 nan 8.210 nan 0.000 0.451 288 G N 2.144 110.963 108.800 0.031 0.000 2.361 288 G HA2 0.495 4.447 3.960 -0.013 0.000 0.260 288 G HA3 0.495 4.447 3.960 -0.013 0.000 0.260 288 G C -0.637 174.223 174.900 -0.066 0.000 1.261 288 G CA 0.196 45.294 45.100 -0.004 0.000 0.897 288 G HN 0.606 nan 8.290 nan 0.000 0.499 289 T N 2.858 117.376 114.554 -0.060 0.000 2.893 289 T HA 0.495 4.837 4.350 -0.013 0.000 0.337 289 T C -2.996 171.619 174.700 -0.141 0.000 1.587 289 T CA -0.802 61.234 62.100 -0.108 0.000 1.066 289 T CB 1.927 70.830 68.868 0.057 0.000 1.414 289 T HN 0.220 nan 8.240 nan 0.000 0.488 290 P HA 0.492 nan 4.420 nan 0.000 0.265 290 P C -1.442 175.803 177.300 -0.092 0.000 1.193 290 P CA 0.013 62.946 63.100 -0.279 0.000 0.765 290 P CB 0.511 31.875 31.700 -0.560 0.000 0.823 291 A N 2.738 125.548 122.820 -0.018 0.000 2.594 291 A HA 0.526 4.838 4.320 -0.013 0.000 0.295 291 A C -1.053 176.549 177.584 0.030 0.000 1.071 291 A CA -0.600 51.440 52.037 0.005 0.000 0.685 291 A CB 1.069 20.078 19.000 0.015 0.000 1.285 291 A HN 0.261 nan 8.150 nan 0.000 0.405 292 V N 2.301 122.230 119.914 0.025 0.000 2.530 292 V HA 0.455 4.567 4.120 -0.013 0.000 0.282 292 V C 0.132 176.248 176.094 0.038 0.000 1.048 292 V CA 0.065 62.385 62.300 0.033 0.000 0.997 292 V CB 1.006 32.843 31.823 0.023 0.000 0.987 292 V HN 0.729 nan 8.190 nan 0.000 0.477 293 I N 4.972 125.569 120.570 0.045 0.000 2.828 293 I HA 0.655 4.817 4.170 -0.013 0.000 0.302 293 I C -0.810 175.336 176.117 0.047 0.000 1.101 293 I CA -0.354 60.977 61.300 0.051 0.000 1.031 293 I CB 2.263 40.300 38.000 0.062 0.000 1.231 293 I HN 0.930 nan 8.210 nan 0.000 0.427 294 N N 4.608 123.337 118.700 0.048 0.000 3.517 294 N HA 0.226 4.958 4.740 -0.013 0.000 0.329 294 N C 0.234 175.771 175.510 0.046 0.000 1.569 294 N CA -0.758 52.318 53.050 0.043 0.000 0.852 294 N CB 0.361 38.868 38.487 0.033 0.000 1.955 294 N HN 0.581 nan 8.380 nan 0.000 0.555 295 R N -0.468 120.055 120.500 0.038 0.000 2.153 295 R HA -0.071 4.261 4.340 -0.013 0.000 0.252 295 R C -0.333 175.990 176.300 0.038 0.000 1.158 295 R CA 1.765 57.888 56.100 0.037 0.000 0.975 295 R CB -0.492 29.824 30.300 0.028 0.000 0.871 295 R HN 0.555 nan 8.270 nan 0.000 0.450 296 N N 0.321 119.042 118.700 0.034 0.000 2.320 296 N HA 0.126 4.858 4.740 -0.013 0.000 0.237 296 N C 0.273 175.814 175.510 0.051 0.000 1.129 296 N CA 0.809 53.878 53.050 0.033 0.000 0.854 296 N CB 1.113 39.610 38.487 0.017 0.000 1.083 296 N HN 0.495 nan 8.380 nan 0.000 0.504 297 G N 1.158 109.998 108.800 0.067 0.000 2.525 297 G HA2 -0.294 3.658 3.960 -0.013 0.000 0.248 297 G HA3 -0.294 3.658 3.960 -0.013 0.000 0.248 297 G C -0.197 174.745 174.900 0.071 0.000 1.238 297 G CA -0.584 44.568 45.100 0.086 0.000 0.926 297 G HN 0.246 nan 8.290 nan 0.000 0.574 298 I N 1.912 122.528 120.570 0.077 0.000 2.598 298 I HA 0.126 4.287 4.170 -0.013 0.000 0.284 298 I C 1.466 177.604 176.117 0.034 0.000 1.140 298 I CA 0.075 61.408 61.300 0.056 0.000 1.420 298 I CB 1.208 39.244 38.000 0.061 0.000 1.387 298 I HN 0.460 nan 8.210 nan 0.000 0.553 299 Q N 4.135 123.950 119.800 0.026 0.000 2.442 299 Q HA 0.268 4.600 4.340 -0.013 0.000 0.228 299 Q C -0.278 175.725 176.000 0.004 0.000 0.902 299 Q CA 0.786 56.597 55.803 0.014 0.000 0.933 299 Q CB 0.501 29.249 28.738 0.016 0.000 1.071 299 Q HN 0.638 nan 8.270 nan 0.000 0.562 300 N N 0.094 118.796 118.700 0.003 0.000 2.308 300 N HA 0.387 5.119 4.740 -0.013 0.000 0.283 300 N C -1.022 174.480 175.510 -0.013 0.000 1.105 300 N CA -0.316 52.728 53.050 -0.009 0.000 0.840 300 N CB 2.301 40.783 38.487 -0.008 0.000 1.633 300 N HN -0.048 nan 8.380 nan 0.000 0.476 301 I N 2.034 122.585 120.570 -0.031 0.000 2.328 301 I HA 0.226 4.388 4.170 -0.013 0.000 0.287 301 I C 0.075 176.153 176.117 -0.064 0.000 1.012 301 I CA -0.685 60.591 61.300 -0.040 0.000 1.195 301 I CB 1.118 39.089 38.000 -0.048 0.000 1.350 301 I HN 0.217 nan 8.210 nan 0.000 0.464 302 L N 6.845 128.034 121.223 -0.057 0.000 2.456 302 L HA 0.157 4.489 4.340 -0.013 0.000 0.277 302 L C 0.602 177.409 176.870 -0.105 0.000 1.124 302 L CA 0.448 55.244 54.840 -0.073 0.000 0.880 302 L CB 0.334 42.355 42.059 -0.063 0.000 1.192 302 L HN 0.698 nan 8.230 nan 0.000 0.463 303 E N 5.266 125.361 120.200 -0.174 0.000 2.028 303 E HA 0.274 4.616 4.350 -0.013 0.000 0.266 303 E C -0.255 176.238 176.600 -0.179 0.000 0.962 303 E CA -0.583 55.605 56.400 -0.353 0.000 0.784 303 E CB 0.595 29.983 29.700 -0.520 0.000 1.114 303 E HN 0.495 nan 8.360 nan 0.000 0.414 304 I N 5.608 126.176 120.570 -0.002 0.000 2.648 304 I HA 0.052 4.214 4.170 -0.013 0.000 0.284 304 I C -1.930 174.219 176.117 0.052 0.000 1.153 304 I CA -1.844 59.422 61.300 -0.056 0.000 1.426 304 I CB 0.660 38.577 38.000 -0.139 0.000 1.381 304 I HN 0.406 nan 8.210 nan 0.000 0.571 305 P HA 0.211 nan 4.420 nan 0.000 0.268 305 P C -0.634 176.806 177.300 0.233 0.000 1.541 305 P CA -0.101 63.078 63.100 0.132 0.000 1.093 305 P CB 0.070 31.862 31.700 0.153 0.000 1.551 306 L N 1.363 122.729 121.223 0.239 0.000 2.439 306 L HA 0.186 4.518 4.340 -0.013 0.000 0.269 306 L C 1.502 178.491 176.870 0.198 0.000 1.179 306 L CA 0.016 55.002 54.840 0.243 0.000 0.828 306 L CB 0.170 42.356 42.059 0.211 0.000 1.106 306 L HN 0.239 nan 8.230 nan 0.000 0.467 307 T N -0.279 114.393 114.554 0.196 0.000 2.667 307 T HA -0.039 4.303 4.350 -0.013 0.000 0.305 307 T C 1.065 175.833 174.700 0.113 0.000 1.022 307 T CA -0.372 61.817 62.100 0.149 0.000 0.995 307 T CB 0.519 69.477 68.868 0.151 0.000 1.026 307 T HN 0.659 nan 8.240 nan 0.000 0.527 308 D N -0.196 120.261 120.400 0.093 0.000 2.097 308 D HA -0.133 4.499 4.640 -0.013 0.000 0.195 308 D C 1.744 178.076 176.300 0.054 0.000 0.989 308 D CA 1.248 55.281 54.000 0.056 0.000 0.827 308 D CB -0.357 40.464 40.800 0.035 0.000 0.966 308 D HN 0.587 nan 8.370 nan 0.000 0.456 309 H N 1.752 120.814 119.070 -0.015 0.000 2.251 309 H HA -0.117 4.431 4.556 -0.013 0.000 0.294 309 H C 1.833 177.092 175.328 -0.115 0.000 1.078 309 H CA 1.788 57.812 56.048 -0.040 0.000 1.246 309 H CB 0.023 29.787 29.762 0.003 0.000 1.358 309 H HN 0.250 nan 8.280 nan 0.000 0.488 310 E N -0.082 120.188 120.200 0.117 0.000 2.118 310 E HA -0.153 4.189 4.350 -0.013 0.000 0.195 310 E C 2.310 178.713 176.600 -0.328 0.000 0.992 310 E CA 0.736 57.067 56.400 -0.115 0.000 0.804 310 E CB 0.112 29.894 29.700 0.136 0.000 0.741 310 E HN 0.413 nan 8.360 nan 0.000 0.458 311 E N 1.108 121.241 120.200 -0.111 0.000 2.077 311 E HA -0.201 4.141 4.350 -0.013 0.000 0.193 311 E C 1.870 178.359 176.600 -0.185 0.000 0.989 311 E CA 1.076 57.414 56.400 -0.104 0.000 0.800 311 E CB 0.031 29.732 29.700 0.002 0.000 0.746 311 E HN 0.371 nan 8.360 nan 0.000 0.452 312 E N 0.129 120.229 120.200 -0.166 0.000 2.031 312 E HA -0.136 4.206 4.350 -0.013 0.000 0.193 312 E C 2.221 178.669 176.600 -0.254 0.000 0.994 312 E CA 1.356 57.656 56.400 -0.166 0.000 0.800 312 E CB -0.102 29.512 29.700 -0.143 0.000 0.752 312 E HN 0.073 nan 8.360 nan 0.000 0.447 313 S N 0.968 116.430 115.700 -0.398 0.000 2.374 313 S HA -0.251 4.211 4.470 -0.013 0.000 0.227 313 S C 1.936 176.156 174.600 -0.632 0.000 1.037 313 S CA 1.606 59.462 58.200 -0.574 0.000 1.024 313 S CB -0.238 62.367 63.200 -0.992 0.000 0.861 313 S HN 0.176 nan 8.310 nan 0.000 0.456 314 M N 1.658 120.769 119.600 -0.815 0.000 2.117 314 M HA -0.076 4.395 4.480 -0.013 0.000 0.262 314 M C 2.020 178.228 176.300 -0.152 0.000 1.065 314 M CA 1.472 56.569 55.300 -0.338 0.000 1.114 314 M CB -0.602 31.832 32.600 -0.276 0.000 1.361 314 M HN 0.095 nan 8.290 nan 0.000 0.408 315 Q N 0.373 120.080 119.800 -0.155 0.000 2.020 315 Q HA -0.199 4.133 4.340 -0.013 0.000 0.202 315 Q C 2.137 178.096 176.000 -0.069 0.000 0.982 315 Q CA 1.913 57.667 55.803 -0.083 0.000 0.838 315 Q CB -0.623 28.071 28.738 -0.073 0.000 0.899 315 Q HN 0.603 nan 8.270 nan 0.000 0.423 316 K N 0.530 120.879 120.400 -0.086 0.000 2.057 316 K HA -0.098 4.214 4.320 -0.013 0.000 0.207 316 K C 2.368 178.949 176.600 -0.032 0.000 1.049 316 K CA 1.339 57.592 56.287 -0.057 0.000 0.931 316 K CB -0.280 32.183 32.500 -0.062 0.000 0.714 316 K HN 0.036 nan 8.250 nan 0.000 0.440 317 S N 0.636 116.322 115.700 -0.024 0.000 2.368 317 S HA -0.166 4.296 4.470 -0.013 0.000 0.225 317 S C 2.069 176.674 174.600 0.008 0.000 1.030 317 S CA 1.258 59.470 58.200 0.020 0.000 0.999 317 S CB -0.211 63.042 63.200 0.087 0.000 0.844 317 S HN 0.383 nan 8.310 nan 0.000 0.459 318 A N 0.755 123.570 122.820 -0.007 0.000 1.858 318 A HA -0.051 4.261 4.320 -0.013 0.000 0.216 318 A C 2.414 179.983 177.584 -0.025 0.000 1.190 318 A CA 2.214 54.242 52.037 -0.016 0.000 0.617 318 A CB -1.666 17.320 19.000 -0.024 0.000 0.827 318 A HN 0.646 nan 8.150 nan 0.000 0.443 319 S N -0.549 115.135 115.700 -0.026 0.000 2.380 319 S HA -0.337 4.125 4.470 -0.013 0.000 0.229 319 S C 2.276 176.863 174.600 -0.022 0.000 1.050 319 S CA 2.239 60.423 58.200 -0.026 0.000 1.100 319 S CB -0.530 62.654 63.200 -0.026 0.000 0.984 319 S HN 0.651 nan 8.310 nan 0.000 0.434 320 Q N 0.398 120.188 119.800 -0.017 0.000 2.170 320 Q HA -0.108 4.224 4.340 -0.013 0.000 0.203 320 Q C 2.182 178.175 176.000 -0.011 0.000 0.976 320 Q CA 1.469 57.265 55.803 -0.012 0.000 0.858 320 Q CB -0.610 28.124 28.738 -0.007 0.000 0.907 320 Q HN 0.659 nan 8.270 nan 0.000 0.433 321 L N 0.743 121.959 121.223 -0.012 0.000 2.072 321 L HA -0.103 4.229 4.340 -0.013 0.000 0.205 321 L C 2.296 179.142 176.870 -0.041 0.000 1.079 321 L CA 1.845 56.676 54.840 -0.014 0.000 0.752 321 L CB -0.595 41.462 42.059 -0.003 0.000 0.906 321 L HN 0.202 nan 8.230 nan 0.000 0.436 322 K N 0.275 120.644 120.400 -0.053 0.000 2.097 322 K HA -0.246 4.066 4.320 -0.013 0.000 0.206 322 K C 2.201 178.765 176.600 -0.059 0.000 1.049 322 K CA 1.485 57.724 56.287 -0.080 0.000 0.933 322 K CB 0.021 32.480 32.500 -0.068 0.000 0.717 322 K HN 0.258 nan 8.250 nan 0.000 0.442 323 K N 0.418 120.798 120.400 -0.033 0.000 1.978 323 K HA -0.169 4.143 4.320 -0.013 0.000 0.214 323 K C 1.819 178.415 176.600 -0.007 0.000 1.049 323 K CA 2.023 58.300 56.287 -0.017 0.000 0.939 323 K CB -0.166 32.327 32.500 -0.011 0.000 0.721 323 K HN -0.008 nan 8.250 nan 0.000 0.441 324 V N 2.359 122.271 119.914 -0.004 0.000 2.287 324 V HA -0.284 3.828 4.120 -0.013 0.000 0.248 324 V C 2.474 178.587 176.094 0.032 0.000 1.053 324 V CA 1.566 63.874 62.300 0.013 0.000 1.027 324 V CB -0.678 31.154 31.823 0.015 0.000 0.646 324 V HN 0.436 nan 8.190 nan 0.000 0.447 325 L N 0.445 121.664 121.223 -0.008 0.000 1.978 325 L HA -0.243 4.089 4.340 -0.013 0.000 0.218 325 L C 2.513 179.410 176.870 0.044 0.000 1.075 325 L CA 3.002 57.819 54.840 -0.039 0.000 0.767 325 L CB -1.466 40.431 42.059 -0.270 0.000 0.890 325 L HN 0.438 nan 8.230 nan 0.000 0.434 326 T N -0.209 114.337 114.554 -0.013 0.000 2.684 326 T HA -0.176 4.166 4.350 -0.013 0.000 0.267 326 T C 1.490 176.250 174.700 0.101 0.000 1.036 326 T CA 1.554 63.675 62.100 0.035 0.000 1.148 326 T CB -0.296 68.576 68.868 0.006 0.000 0.863 326 T HN 0.342 nan 8.240 nan 0.000 0.436 327 D N 1.404 121.845 120.400 0.068 0.000 2.104 327 D HA -0.038 4.594 4.640 -0.013 0.000 0.194 327 D C 2.392 178.737 176.300 0.074 0.000 0.994 327 D CA 1.337 55.372 54.000 0.059 0.000 0.830 327 D CB -0.657 40.163 40.800 0.032 0.000 0.959 327 D HN 0.404 nan 8.370 nan 0.000 0.452 328 A N 0.163 123.043 122.820 0.099 0.000 1.908 328 A HA -0.128 4.184 4.320 -0.013 0.000 0.218 328 A C 1.024 178.599 177.584 -0.016 0.000 1.181 328 A CA 1.017 53.081 52.037 0.045 0.000 0.627 328 A CB -0.596 18.454 19.000 0.082 0.000 0.818 328 A HN 0.092 nan 8.150 nan 0.000 0.445 329 F N 0.000 119.954 119.950 0.007 0.000 2.286 329 F HA 0.000 4.519 4.527 -0.014 0.000 0.279 329 F CA 0.000 58.017 58.000 0.029 0.000 1.383 329 F CB 0.000 39.035 39.000 0.058 0.000 1.145 329 F HN 0.000 nan 8.300 nan 0.000 0.574