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 2b36_1_D DATA FIRST_RESID 2 DATA SEQUENCE TGLLDGKRIL VSGIITDSSI AFHIARVAQE QGAQLVLTGF DRLRLIQRIT DATA SEQUENCE DRLPAKAPLL ELDVQNEEHL ASLAGRVTEA IGAGNKLDGV VHSIGFMPQT DATA SEQUENCE GMGINPFFDA PYADVSKGIH ISAYSYASMA KALLPIMNPG GSIVGMDFDP DATA SEQUENCE SRAMPAYNWM TVAKSALESV NRFVAREAGK YGVRSNLVAA GPIRTLAMXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXEG WDQRAPIGWN MKDATPVAKT VCALLSDWLP DATA SEQUENCE ATTGDIIYAD GGAHTQLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.722 174.700 0.037 0.000 1.109 2 T CA 0.000 62.119 62.100 0.031 0.000 1.349 2 T CB 0.000 68.891 68.868 0.039 0.000 0.612 3 G N -0.269 108.553 108.800 0.038 0.000 2.507 3 G HA2 0.527 4.488 3.960 0.001 0.000 0.271 3 G HA3 0.527 4.488 3.960 0.001 0.000 0.271 3 G C 0.878 175.819 174.900 0.068 0.000 1.189 3 G CA -0.814 44.311 45.100 0.042 0.000 0.859 3 G HN 0.917 nan 8.290 nan 0.000 0.542 4 L N 0.090 121.358 121.223 0.076 0.000 2.127 4 L HA -0.020 4.321 4.340 0.001 0.000 0.211 4 L C 1.067 178.007 176.870 0.117 0.000 1.089 4 L CA 1.035 55.947 54.840 0.121 0.000 0.757 4 L CB 0.007 42.131 42.059 0.108 0.000 0.899 4 L HN 0.263 nan 8.230 nan 0.000 0.434 5 L N -0.419 120.849 121.223 0.074 0.000 3.141 5 L HA 0.279 4.620 4.340 0.001 0.000 0.267 5 L C -0.136 176.756 176.870 0.038 0.000 1.281 5 L CA -0.272 54.601 54.840 0.055 0.000 1.037 5 L CB -0.609 41.476 42.059 0.043 0.000 1.407 5 L HN -0.024 nan 8.230 nan 0.000 0.566 6 D N 1.154 121.579 120.400 0.042 0.000 2.488 6 D HA 0.233 4.873 4.640 0.001 0.000 0.238 6 D C 1.392 177.704 176.300 0.021 0.000 1.138 6 D CA 1.411 55.429 54.000 0.029 0.000 0.873 6 D CB 1.240 42.060 40.800 0.033 0.000 1.183 6 D HN 0.481 nan 8.370 nan 0.000 0.458 7 G N 2.562 111.370 108.800 0.014 0.000 2.187 7 G HA2 -0.326 3.635 3.960 0.001 0.000 0.261 7 G HA3 -0.326 3.635 3.960 0.001 0.000 0.261 7 G C 0.245 175.149 174.900 0.007 0.000 1.000 7 G CA 0.477 45.582 45.100 0.009 0.000 0.718 7 G HN 0.502 nan 8.290 nan 0.000 0.519 8 K N -0.001 120.404 120.400 0.009 0.000 2.159 8 K HA 0.500 4.821 4.320 0.001 0.000 0.266 8 K C 0.373 176.976 176.600 0.005 0.000 0.975 8 K CA -0.751 55.541 56.287 0.007 0.000 0.865 8 K CB 1.212 33.718 32.500 0.011 0.000 1.087 8 K HN 0.197 nan 8.250 nan 0.000 0.446 9 R N 3.268 123.769 120.500 0.002 0.000 2.215 9 R HA 0.396 4.737 4.340 0.001 0.000 0.336 9 R C -0.405 175.895 176.300 0.001 0.000 0.996 9 R CA -0.306 55.794 56.100 0.000 0.000 0.847 9 R CB 0.475 30.775 30.300 -0.001 0.000 1.127 9 R HN 0.438 nan 8.270 nan 0.000 0.465 10 I N 4.191 124.762 120.570 0.002 0.000 2.436 10 I HA 0.247 4.418 4.170 0.001 0.000 0.289 10 I C -0.351 175.769 176.117 0.005 0.000 1.010 10 I CA -0.944 60.360 61.300 0.006 0.000 1.098 10 I CB 2.032 40.039 38.000 0.012 0.000 1.266 10 I HN 0.403 nan 8.210 nan 0.000 0.434 11 L N 7.869 129.096 121.223 0.006 0.000 2.290 11 L HA 0.475 4.816 4.340 0.001 0.000 0.284 11 L C -0.932 175.949 176.870 0.018 0.000 1.078 11 L CA -0.292 54.553 54.840 0.009 0.000 0.815 11 L CB 0.924 42.986 42.059 0.005 0.000 1.162 11 L HN 0.339 nan 8.230 nan 0.000 0.435 12 V N 4.898 124.822 119.914 0.017 0.000 2.376 12 V HA 0.407 4.528 4.120 0.001 0.000 0.287 12 V C 0.103 176.212 176.094 0.025 0.000 1.015 12 V CA -0.374 61.940 62.300 0.024 0.000 0.834 12 V CB 1.390 33.223 31.823 0.016 0.000 1.001 12 V HN 0.918 nan 8.190 nan 0.000 0.428 13 S N 3.049 118.760 115.700 0.019 0.000 2.722 13 S HA 0.893 5.364 4.470 0.001 0.000 0.292 13 S C 0.919 175.522 174.600 0.004 0.000 1.135 13 S CA 0.238 58.439 58.200 0.003 0.000 1.003 13 S CB 1.850 65.025 63.200 -0.042 0.000 1.067 13 S HN 1.975 nan 8.310 nan 0.000 0.546 14 G N 0.064 108.870 108.800 0.009 0.000 2.238 14 G HA2 -0.191 3.770 3.960 0.001 0.000 0.217 14 G HA3 -0.191 3.770 3.960 0.001 0.000 0.217 14 G C 0.043 174.991 174.900 0.079 0.000 0.996 14 G CA -0.171 44.945 45.100 0.028 0.000 0.632 14 G HN 0.817 nan 8.290 nan 0.000 0.503 15 I N 1.016 121.645 120.570 0.098 0.000 2.683 15 I HA 0.320 4.491 4.170 0.001 0.000 0.286 15 I C 1.407 177.588 176.117 0.106 0.000 1.175 15 I CA 0.591 61.971 61.300 0.133 0.000 1.429 15 I CB 1.046 39.150 38.000 0.173 0.000 1.371 15 I HN 0.226 nan 8.210 nan 0.000 0.569 16 I N 4.097 124.722 120.570 0.091 0.000 4.866 16 I HA 0.054 4.225 4.170 0.001 0.000 0.325 16 I C 0.573 176.702 176.117 0.019 0.000 1.240 16 I CA 0.678 62.014 61.300 0.060 0.000 1.355 16 I CB 0.821 38.865 38.000 0.072 0.000 1.395 16 I HN 0.734 nan 8.210 nan 0.000 0.479 17 T N -2.478 112.076 114.554 0.001 0.000 2.696 17 T HA 0.291 4.642 4.350 0.001 0.000 0.291 17 T C 0.190 174.761 174.700 -0.215 0.000 1.095 17 T CA 0.125 62.177 62.100 -0.081 0.000 1.026 17 T CB 1.004 69.840 68.868 -0.054 0.000 1.390 17 T HN 0.172 nan 8.240 nan 0.000 0.513 18 D N -0.166 120.008 120.400 -0.376 0.000 2.349 18 D HA 0.072 4.713 4.640 0.001 0.000 0.224 18 D C 1.315 177.441 176.300 -0.289 0.000 1.029 18 D CA 0.147 53.677 54.000 -0.783 0.000 0.879 18 D CB -0.142 40.238 40.800 -0.700 0.000 0.906 18 D HN 0.334 nan 8.370 nan 0.000 0.528 19 S N -0.406 115.263 115.700 -0.052 0.000 2.503 19 S HA 0.062 4.533 4.470 0.001 0.000 0.215 19 S C 0.713 175.411 174.600 0.163 0.000 1.003 19 S CA -0.396 57.867 58.200 0.106 0.000 0.910 19 S CB 0.194 63.409 63.200 0.024 0.000 0.790 19 S HN 0.162 nan 8.310 nan 0.000 0.514 20 S N 1.902 117.692 115.700 0.150 0.000 2.573 20 S HA 0.093 4.564 4.470 0.001 0.000 0.297 20 S C 1.396 176.168 174.600 0.287 0.000 1.280 20 S CA -0.050 58.258 58.200 0.180 0.000 1.061 20 S CB 0.141 63.443 63.200 0.169 0.000 0.812 20 S HN 0.300 nan 8.310 nan 0.000 0.500 21 I N 2.277 122.957 120.570 0.182 0.000 2.264 21 I HA -0.262 3.909 4.170 0.001 0.000 0.248 21 I C 2.518 178.771 176.117 0.226 0.000 1.111 21 I CA 1.403 62.805 61.300 0.170 0.000 1.382 21 I CB -0.592 37.472 38.000 0.107 0.000 1.060 21 I HN 0.799 nan 8.210 nan 0.000 0.418 22 A N 0.782 123.718 122.820 0.192 0.000 1.940 22 A HA -0.285 4.035 4.320 0.001 0.000 0.219 22 A C 2.239 179.930 177.584 0.178 0.000 1.176 22 A CA 1.609 53.740 52.037 0.157 0.000 0.631 22 A CB -1.035 18.039 19.000 0.123 0.000 0.814 22 A HN 0.467 nan 8.150 nan 0.000 0.446 23 F N 0.422 120.434 119.950 0.103 0.000 2.126 23 F HA -0.238 4.290 4.527 0.001 0.000 0.299 23 F C 2.247 178.015 175.800 -0.052 0.000 1.096 23 F CA 2.464 60.469 58.000 0.009 0.000 1.255 23 F CB -0.325 38.645 39.000 -0.050 0.000 0.997 23 F HN 0.413 nan 8.300 nan 0.000 0.479 24 H N -0.455 118.698 119.070 0.138 0.000 2.436 24 H HA 0.034 4.591 4.556 0.001 0.000 0.294 24 H C 2.224 177.536 175.328 -0.026 0.000 1.048 24 H CA 1.703 57.776 56.048 0.041 0.000 1.353 24 H CB -0.363 29.466 29.762 0.112 0.000 1.414 24 H HN 0.289 nan 8.280 nan 0.000 0.536 25 I N 0.248 120.890 120.570 0.119 0.000 2.252 25 I HA -0.239 3.931 4.170 0.001 0.000 0.245 25 I C 2.553 178.661 176.117 -0.015 0.000 1.102 25 I CA 0.980 62.316 61.300 0.060 0.000 1.385 25 I CB -0.272 37.774 38.000 0.076 0.000 1.064 25 I HN 0.313 nan 8.210 nan 0.000 0.414 26 A N 0.873 123.646 122.820 -0.079 0.000 1.841 26 A HA -0.240 4.080 4.320 0.001 0.000 0.214 26 A C 2.441 179.905 177.584 -0.200 0.000 1.195 26 A CA 1.794 53.746 52.037 -0.142 0.000 0.611 26 A CB -0.722 18.160 19.000 -0.197 0.000 0.835 26 A HN 0.324 nan 8.150 nan 0.000 0.443 27 R N -0.394 119.897 120.500 -0.348 0.000 2.112 27 R HA -0.171 4.170 4.340 0.001 0.000 0.242 27 R C 1.952 178.169 176.300 -0.138 0.000 1.137 27 R CA 2.306 58.215 56.100 -0.319 0.000 0.944 27 R CB -0.545 29.500 30.300 -0.424 0.000 0.857 27 R HN 0.311 nan 8.270 nan 0.000 0.435 28 V N 0.845 120.716 119.914 -0.072 0.000 2.307 28 V HA -0.186 3.935 4.120 0.001 0.000 0.245 28 V C 2.537 178.622 176.094 -0.015 0.000 1.045 28 V CA 1.774 64.064 62.300 -0.018 0.000 1.024 28 V CB -0.835 31.002 31.823 0.024 0.000 0.651 28 V HN 0.587 nan 8.190 nan 0.000 0.449 29 A N -0.617 122.192 122.820 -0.017 0.000 1.892 29 A HA -0.347 3.974 4.320 0.001 0.000 0.218 29 A C 2.188 179.760 177.584 -0.019 0.000 1.188 29 A CA 2.355 54.387 52.037 -0.008 0.000 0.631 29 A CB -0.557 18.438 19.000 -0.009 0.000 0.822 29 A HN 0.641 nan 8.150 nan 0.000 0.447 30 Q N -0.972 118.801 119.800 -0.045 0.000 2.119 30 Q HA -0.160 4.181 4.340 0.001 0.000 0.201 30 Q C 1.909 177.890 176.000 -0.031 0.000 0.972 30 Q CA 1.393 57.169 55.803 -0.044 0.000 0.847 30 Q CB -0.151 28.543 28.738 -0.073 0.000 0.903 30 Q HN 0.784 nan 8.270 nan 0.000 0.433 31 E N 0.306 120.486 120.200 -0.033 0.000 2.268 31 E HA -0.141 4.210 4.350 0.001 0.000 0.195 31 E C 1.087 177.685 176.600 -0.003 0.000 0.995 31 E CA 0.553 56.943 56.400 -0.018 0.000 0.836 31 E CB 0.231 29.921 29.700 -0.017 0.000 0.763 31 E HN 0.206 nan 8.360 nan 0.000 0.491 32 Q N -0.395 119.407 119.800 0.003 0.000 2.201 32 Q HA 0.139 4.480 4.340 0.001 0.000 0.217 32 Q C 0.377 176.387 176.000 0.017 0.000 0.860 32 Q CA 0.234 56.047 55.803 0.017 0.000 0.984 32 Q CB 0.901 29.657 28.738 0.030 0.000 1.095 32 Q HN 0.330 nan 8.270 nan 0.000 0.477 33 G N 1.141 109.945 108.800 0.006 0.000 2.314 33 G HA2 -0.233 3.728 3.960 0.001 0.000 0.292 33 G HA3 -0.233 3.728 3.960 0.001 0.000 0.292 33 G C 0.060 174.964 174.900 0.007 0.000 1.059 33 G CA 0.356 45.460 45.100 0.006 0.000 0.982 33 G HN 0.517 nan 8.290 nan 0.000 0.505 34 A N -0.263 122.558 122.820 0.002 0.000 2.312 34 A HA 0.775 5.096 4.320 0.001 0.000 0.326 34 A C 0.413 177.994 177.584 -0.005 0.000 1.172 34 A CA -0.299 51.739 52.037 0.002 0.000 0.821 34 A CB 0.948 19.951 19.000 0.004 0.000 1.166 34 A HN 0.572 nan 8.150 nan 0.000 0.493 35 Q N 2.177 121.976 119.800 -0.003 0.000 2.314 35 Q HA 0.459 4.800 4.340 0.001 0.000 0.257 35 Q C -1.176 174.820 176.000 -0.007 0.000 0.975 35 Q CA -0.053 55.746 55.803 -0.006 0.000 0.933 35 Q CB 0.420 29.156 28.738 -0.003 0.000 1.195 35 Q HN 0.725 nan 8.270 nan 0.000 0.426 36 L N 3.051 124.266 121.223 -0.013 0.000 2.375 36 L HA 0.603 4.944 4.340 0.001 0.000 0.268 36 L C -0.578 176.287 176.870 -0.009 0.000 1.058 36 L CA -1.036 53.796 54.840 -0.013 0.000 0.803 36 L CB 1.907 43.951 42.059 -0.024 0.000 1.212 36 L HN 0.353 nan 8.230 nan 0.000 0.451 37 V N 3.128 123.040 119.914 -0.004 0.000 2.462 37 V HA 0.361 4.482 4.120 0.001 0.000 0.288 37 V C -0.079 176.018 176.094 0.004 0.000 1.020 37 V CA -0.429 61.870 62.300 -0.001 0.000 0.857 37 V CB 1.626 33.449 31.823 -0.000 0.000 1.013 37 V HN 0.493 nan 8.190 nan 0.000 0.431 38 L N 3.807 125.034 121.223 0.007 0.000 2.399 38 L HA 0.843 5.184 4.340 0.001 0.000 0.265 38 L C 0.557 177.442 176.870 0.025 0.000 1.089 38 L CA -0.266 54.584 54.840 0.017 0.000 0.802 38 L CB 1.830 43.902 42.059 0.021 0.000 1.180 38 L HN 0.757 nan 8.230 nan 0.000 0.454 39 T N -1.403 113.172 114.554 0.035 0.000 2.900 39 T HA 0.756 5.107 4.350 0.001 0.000 0.295 39 T C -0.383 174.357 174.700 0.066 0.000 1.044 39 T CA -0.586 61.542 62.100 0.047 0.000 0.995 39 T CB 1.977 70.873 68.868 0.048 0.000 1.072 39 T HN 0.774 nan 8.240 nan 0.000 0.473 40 G N 0.747 109.597 108.800 0.084 0.000 2.537 40 G HA2 0.596 4.557 3.960 0.001 0.000 0.308 40 G HA3 0.596 4.557 3.960 0.001 0.000 0.308 40 G C -0.507 174.501 174.900 0.181 0.000 1.237 40 G CA -0.899 44.266 45.100 0.108 0.000 0.968 40 G HN 0.654 nan 8.290 nan 0.000 0.481 41 F N 0.207 120.161 119.950 0.006 0.000 2.389 41 F HA 0.282 4.810 4.527 0.001 0.000 0.275 41 F C 1.422 177.213 175.800 -0.015 0.000 1.009 41 F CA 1.531 59.522 58.000 -0.015 0.000 1.187 41 F CB 0.263 39.231 39.000 -0.053 0.000 1.139 41 F HN 0.469 nan 8.300 nan 0.000 0.613 42 D N -0.627 119.389 120.400 -0.640 0.000 3.084 42 D HA 0.165 4.806 4.640 0.001 0.000 0.294 42 D C 0.680 176.802 176.300 -0.298 0.000 1.165 42 D CA 0.343 53.923 54.000 -0.699 0.000 1.008 42 D CB 0.310 40.467 40.800 -1.072 0.000 1.266 42 D HN 0.102 nan 8.370 nan 0.000 0.449 43 R N 1.412 121.782 120.500 -0.216 0.000 4.680 43 R HA 0.265 4.606 4.340 0.001 0.000 0.222 43 R C 1.225 177.486 176.300 -0.065 0.000 1.803 43 R CA -0.165 55.865 56.100 -0.118 0.000 1.560 43 R CB -0.011 30.234 30.300 -0.092 0.000 1.412 43 R HN 0.299 nan 8.270 nan 0.000 0.815 44 L N 0.290 121.480 121.223 -0.056 0.000 2.013 44 L HA -0.296 4.045 4.340 0.001 0.000 0.212 44 L C 2.360 179.221 176.870 -0.015 0.000 1.073 44 L CA 1.815 56.642 54.840 -0.021 0.000 0.753 44 L CB -0.302 41.749 42.059 -0.014 0.000 0.890 44 L HN 0.429 nan 8.230 nan 0.000 0.432 45 R N -0.227 120.258 120.500 -0.024 0.000 2.083 45 R HA -0.213 4.128 4.340 0.001 0.000 0.237 45 R C 2.312 178.603 176.300 -0.015 0.000 1.137 45 R CA 1.538 57.627 56.100 -0.018 0.000 0.951 45 R CB -0.538 29.748 30.300 -0.024 0.000 0.851 45 R HN 0.345 nan 8.270 nan 0.000 0.434 46 L N 1.464 122.674 121.223 -0.022 0.000 2.046 46 L HA -0.117 4.224 4.340 0.001 0.000 0.208 46 L C 2.355 179.219 176.870 -0.009 0.000 1.077 46 L CA 1.381 56.210 54.840 -0.020 0.000 0.747 46 L CB -0.195 41.848 42.059 -0.028 0.000 0.896 46 L HN 0.262 nan 8.230 nan 0.000 0.432 47 I N -3.322 117.248 120.570 -0.000 0.000 2.676 47 I HA -0.177 3.994 4.170 0.001 0.000 0.259 47 I C 2.275 178.411 176.117 0.033 0.000 1.194 47 I CA 0.730 62.044 61.300 0.022 0.000 1.473 47 I CB -0.452 37.570 38.000 0.036 0.000 1.096 47 I HN 0.315 nan 8.210 nan 0.000 0.443 48 Q N 1.662 121.474 119.800 0.019 0.000 2.061 48 Q HA -0.228 4.113 4.340 0.001 0.000 0.204 48 Q C 2.375 178.389 176.000 0.023 0.000 0.984 48 Q CA 1.871 57.686 55.803 0.020 0.000 0.846 48 Q CB -0.433 28.310 28.738 0.008 0.000 0.902 48 Q HN 0.618 nan 8.270 nan 0.000 0.421 49 R N 0.121 120.628 120.500 0.012 0.000 2.120 49 R HA -0.125 4.216 4.340 0.001 0.000 0.234 49 R C 2.037 178.346 176.300 0.015 0.000 1.123 49 R CA 0.879 56.983 56.100 0.007 0.000 0.975 49 R CB 0.050 30.346 30.300 -0.007 0.000 0.866 49 R HN 0.160 nan 8.270 nan 0.000 0.446 50 I N 0.884 121.465 120.570 0.018 0.000 2.206 50 I HA -0.186 3.985 4.170 0.001 0.000 0.239 50 I C 2.543 178.756 176.117 0.161 0.000 1.078 50 I CA 1.803 63.117 61.300 0.023 0.000 1.367 50 I CB -1.738 36.251 38.000 -0.018 0.000 1.078 50 I HN 0.295 nan 8.210 nan 0.000 0.413 51 T N -0.823 113.827 114.554 0.160 0.000 2.778 51 T HA -0.219 4.132 4.350 0.001 0.000 0.269 51 T C 1.438 176.208 174.700 0.116 0.000 1.050 51 T CA 1.675 63.874 62.100 0.165 0.000 1.137 51 T CB -0.579 68.343 68.868 0.089 0.000 0.860 51 T HN 0.161 nan 8.240 nan 0.000 0.468 52 D N 1.552 122.003 120.400 0.085 0.000 2.178 52 D HA -0.035 4.606 4.640 0.001 0.000 0.201 52 D C 2.025 178.369 176.300 0.072 0.000 0.980 52 D CA 0.753 54.787 54.000 0.056 0.000 0.842 52 D CB -0.279 40.543 40.800 0.036 0.000 0.948 52 D HN 0.498 nan 8.370 nan 0.000 0.472 53 R N 0.075 120.650 120.500 0.124 0.000 2.340 53 R HA 0.158 4.499 4.340 0.001 0.000 0.215 53 R C 0.256 176.673 176.300 0.195 0.000 1.017 53 R CA -0.034 56.157 56.100 0.151 0.000 1.111 53 R CB -0.060 30.330 30.300 0.150 0.000 1.049 53 R HN 0.199 nan 8.270 nan 0.000 0.490 54 L N 0.525 121.802 121.223 0.090 0.000 2.379 54 L HA 0.217 4.558 4.340 0.001 0.000 0.269 54 L C -1.208 175.633 176.870 -0.049 0.000 1.084 54 L CA -2.155 52.645 54.840 -0.066 0.000 0.802 54 L CB 1.107 43.074 42.059 -0.154 0.000 1.175 54 L HN -0.186 nan 8.230 nan 0.000 0.448 55 P HA -0.181 nan 4.420 nan 0.000 0.218 55 P C -0.330 176.950 177.300 -0.034 0.000 1.154 55 P CA 1.219 64.290 63.100 -0.048 0.000 0.872 55 P CB 0.222 31.885 31.700 -0.062 0.000 0.790 56 A N -1.490 121.304 122.820 -0.043 0.000 2.437 56 A HA 0.584 4.905 4.320 0.001 0.000 0.292 56 A C -0.693 176.877 177.584 -0.024 0.000 1.173 56 A CA -0.750 51.270 52.037 -0.028 0.000 0.785 56 A CB 1.065 20.048 19.000 -0.028 0.000 1.351 56 A HN -0.012 nan 8.150 nan 0.000 0.431 57 K N 0.057 120.449 120.400 -0.015 0.000 2.156 57 K HA 0.765 5.086 4.320 0.001 0.000 0.271 57 K C -0.494 176.100 176.600 -0.011 0.000 0.995 57 K CA -0.155 56.127 56.287 -0.009 0.000 0.890 57 K CB 1.658 34.156 32.500 -0.004 0.000 1.073 57 K HN 0.966 nan 8.250 nan 0.000 0.454 58 A N 3.170 125.985 122.820 -0.009 0.000 2.549 58 A HA 0.535 4.856 4.320 0.001 0.000 0.297 58 A C -2.805 174.777 177.584 -0.003 0.000 1.061 58 A CA -1.627 50.405 52.037 -0.008 0.000 0.690 58 A CB 1.006 19.998 19.000 -0.014 0.000 1.287 58 A HN 0.622 nan 8.150 nan 0.000 0.402 59 P HA 0.245 nan 4.420 nan 0.000 0.267 59 P C -0.820 176.483 177.300 0.004 0.000 1.209 59 P CA 0.131 63.231 63.100 -0.000 0.000 0.763 59 P CB 0.377 32.075 31.700 -0.002 0.000 0.816 60 L N 4.942 126.169 121.223 0.006 0.000 2.264 60 L HA 0.357 4.697 4.340 0.001 0.000 0.287 60 L C -0.620 176.256 176.870 0.010 0.000 1.039 60 L CA -0.595 54.253 54.840 0.013 0.000 0.829 60 L CB 0.188 42.258 42.059 0.017 0.000 1.211 60 L HN 0.246 nan 8.230 nan 0.000 0.427 61 L N 3.531 124.762 121.223 0.014 0.000 2.387 61 L HA 0.458 4.798 4.340 0.001 0.000 0.266 61 L C 0.055 176.942 176.870 0.028 0.000 1.059 61 L CA -0.654 54.191 54.840 0.009 0.000 0.801 61 L CB 1.560 43.622 42.059 0.005 0.000 1.223 61 L HN 0.559 nan 8.230 nan 0.000 0.456 62 E N 1.811 122.020 120.200 0.015 0.000 2.115 62 E HA 0.418 4.768 4.350 0.001 0.000 0.282 62 E C -1.580 175.119 176.600 0.166 0.000 0.987 62 E CA -0.654 55.786 56.400 0.067 0.000 0.797 62 E CB 1.332 31.034 29.700 0.005 0.000 1.086 62 E HN 0.269 nan 8.360 nan 0.000 0.397 63 L N 5.246 126.641 121.223 0.287 0.000 2.441 63 L HA 0.378 4.719 4.340 0.001 0.000 0.270 63 L C -1.693 175.330 176.870 0.255 0.000 0.973 63 L CA -0.490 54.555 54.840 0.342 0.000 0.842 63 L CB 1.851 44.001 42.059 0.151 0.000 1.239 63 L HN 0.427 nan 8.230 nan 0.000 0.406 64 D N 3.621 124.056 120.400 0.057 0.000 2.464 64 D HA 0.151 4.792 4.640 0.001 0.000 0.243 64 D C 1.221 177.367 176.300 -0.256 0.000 1.104 64 D CA -0.197 53.688 54.000 -0.192 0.000 0.883 64 D CB 1.388 42.007 40.800 -0.302 0.000 1.050 64 D HN 0.410 nan 8.370 nan 0.000 0.524 65 V N 1.966 121.759 119.914 -0.203 0.000 2.909 65 V HA -0.251 3.870 4.120 0.001 0.000 0.265 65 V C 1.371 177.374 176.094 -0.151 0.000 1.128 65 V CA 1.562 63.799 62.300 -0.105 0.000 1.149 65 V CB -0.720 31.075 31.823 -0.045 0.000 0.725 65 V HN 0.501 nan 8.190 nan 0.000 0.511 66 Q N 0.587 120.192 119.800 -0.325 0.000 2.402 66 Q HA 0.154 4.495 4.340 0.001 0.000 0.206 66 Q C 0.944 176.867 176.000 -0.128 0.000 0.919 66 Q CA 0.202 55.785 55.803 -0.367 0.000 0.923 66 Q CB 0.129 28.564 28.738 -0.505 0.000 1.048 66 Q HN 0.854 nan 8.270 nan 0.000 0.515 67 N N 0.996 119.592 118.700 -0.173 0.000 2.442 67 N HA -0.055 4.686 4.740 0.001 0.000 0.265 67 N C 0.618 176.141 175.510 0.022 0.000 1.138 67 N CA -0.135 52.844 53.050 -0.119 0.000 0.956 67 N CB 0.823 39.071 38.487 -0.398 0.000 1.067 67 N HN -0.068 nan 8.380 nan 0.000 0.474 68 E N 2.623 122.862 120.200 0.065 0.000 2.106 68 E HA -0.166 4.185 4.350 0.001 0.000 0.192 68 E C 1.005 177.671 176.600 0.109 0.000 0.984 68 E CA 1.403 57.858 56.400 0.091 0.000 0.806 68 E CB 0.162 29.907 29.700 0.075 0.000 0.750 68 E HN 0.691 nan 8.360 nan 0.000 0.458 69 E N -1.082 119.197 120.200 0.132 0.000 2.051 69 E HA -0.182 4.169 4.350 0.001 0.000 0.192 69 E C 1.880 178.579 176.600 0.166 0.000 0.991 69 E CA 1.315 57.797 56.400 0.137 0.000 0.799 69 E CB -0.146 29.631 29.700 0.129 0.000 0.748 69 E HN 0.377 nan 8.360 nan 0.000 0.449 70 H N -0.369 118.719 119.070 0.030 0.000 2.321 70 H HA -0.167 4.390 4.556 0.001 0.000 0.295 70 H C 1.754 177.098 175.328 0.027 0.000 1.102 70 H CA 1.284 57.349 56.048 0.029 0.000 1.266 70 H CB -0.314 29.469 29.762 0.035 0.000 1.363 70 H HN 0.085 nan 8.280 nan 0.000 0.492 71 L N 0.201 121.530 121.223 0.177 0.000 2.017 71 L HA -0.086 4.255 4.340 0.001 0.000 0.208 71 L C 2.599 179.509 176.870 0.068 0.000 1.073 71 L CA 1.857 56.760 54.840 0.105 0.000 0.745 71 L CB -1.440 40.679 42.059 0.101 0.000 0.894 71 L HN 0.333 nan 8.230 nan 0.000 0.432 72 A N -0.906 121.955 122.820 0.068 0.000 1.933 72 A HA -0.179 4.142 4.320 0.001 0.000 0.218 72 A C 2.379 179.980 177.584 0.029 0.000 1.175 72 A CA 1.970 54.033 52.037 0.044 0.000 0.628 72 A CB -0.663 18.365 19.000 0.045 0.000 0.814 72 A HN 0.553 nan 8.150 nan 0.000 0.444 73 S N -0.989 114.726 115.700 0.025 0.000 2.524 73 S HA 0.171 4.642 4.470 0.001 0.000 0.216 73 S C 1.735 176.334 174.600 -0.001 0.000 0.987 73 S CA 0.462 58.664 58.200 0.003 0.000 0.909 73 S CB -0.376 62.814 63.200 -0.017 0.000 0.781 73 S HN 0.439 nan 8.310 nan 0.000 0.521 74 L N 1.263 122.493 121.223 0.011 0.000 2.012 74 L HA -0.145 4.196 4.340 0.001 0.000 0.210 74 L C 2.904 179.774 176.870 -0.001 0.000 1.073 74 L CA 1.819 56.665 54.840 0.009 0.000 0.748 74 L CB -0.893 41.181 42.059 0.025 0.000 0.891 74 L HN 0.500 nan 8.230 nan 0.000 0.431 75 A N -0.287 122.531 122.820 -0.002 0.000 1.877 75 A HA -0.164 4.157 4.320 0.001 0.000 0.216 75 A C 2.293 179.874 177.584 -0.005 0.000 1.186 75 A CA 1.717 53.749 52.037 -0.008 0.000 0.620 75 A CB -1.374 17.621 19.000 -0.009 0.000 0.822 75 A HN 0.533 nan 8.150 nan 0.000 0.443 76 G N -0.541 108.257 108.800 -0.003 0.000 2.446 76 G HA2 -0.251 3.710 3.960 0.001 0.000 0.217 76 G HA3 -0.251 3.710 3.960 0.001 0.000 0.217 76 G C 1.728 176.624 174.900 -0.008 0.000 1.168 76 G CA 0.913 46.011 45.100 -0.004 0.000 0.771 76 G HN 0.577 nan 8.290 nan 0.000 0.551 77 R N -0.286 120.207 120.500 -0.011 0.000 2.127 77 R HA -0.043 4.298 4.340 0.001 0.000 0.238 77 R C 2.549 178.842 176.300 -0.010 0.000 1.134 77 R CA 1.168 57.259 56.100 -0.015 0.000 0.975 77 R CB -0.386 29.900 30.300 -0.023 0.000 0.865 77 R HN 0.355 nan 8.270 nan 0.000 0.447 78 V N 0.124 120.033 119.914 -0.008 0.000 2.446 78 V HA -0.156 3.965 4.120 0.001 0.000 0.244 78 V C 2.093 178.183 176.094 -0.006 0.000 1.039 78 V CA 1.874 64.170 62.300 -0.006 0.000 1.045 78 V CB -0.367 31.452 31.823 -0.007 0.000 0.681 78 V HN 0.349 nan 8.190 nan 0.000 0.459 79 T N -0.117 114.434 114.554 -0.005 0.000 2.665 79 T HA -0.304 4.047 4.350 0.001 0.000 0.268 79 T C 1.836 176.534 174.700 -0.003 0.000 1.035 79 T CA 2.085 64.183 62.100 -0.003 0.000 1.151 79 T CB -0.264 68.603 68.868 -0.002 0.000 0.862 79 T HN 0.608 nan 8.240 nan 0.000 0.438 80 E N 0.590 120.787 120.200 -0.005 0.000 2.208 80 E HA -0.037 4.314 4.350 0.001 0.000 0.193 80 E C 2.269 178.866 176.600 -0.005 0.000 0.988 80 E CA 0.749 57.146 56.400 -0.005 0.000 0.828 80 E CB -0.112 29.584 29.700 -0.007 0.000 0.763 80 E HN 0.513 nan 8.360 nan 0.000 0.478 81 A N 1.390 124.207 122.820 -0.006 0.000 1.874 81 A HA -0.061 4.260 4.320 0.001 0.000 0.214 81 A C 2.157 179.739 177.584 -0.004 0.000 1.189 81 A CA 1.099 53.133 52.037 -0.005 0.000 0.615 81 A CB -0.520 18.477 19.000 -0.005 0.000 0.830 81 A HN 0.455 nan 8.150 nan 0.000 0.443 82 I N -3.869 116.699 120.570 -0.004 0.000 3.226 82 I HA 0.435 4.606 4.170 0.001 0.000 0.277 82 I C 0.937 177.053 176.117 -0.002 0.000 1.243 82 I CA 0.513 61.812 61.300 -0.003 0.000 1.459 82 I CB -0.468 37.531 38.000 -0.003 0.000 1.093 82 I HN 0.420 nan 8.210 nan 0.000 0.453 83 G N 2.050 110.849 108.800 -0.002 0.000 3.421 83 G HA2 0.141 4.102 3.960 0.001 0.000 0.686 83 G HA3 0.141 4.102 3.960 0.001 0.000 0.686 83 G C -0.052 174.848 174.900 -0.000 0.000 1.056 83 G CA -0.564 44.535 45.100 -0.001 0.000 0.891 83 G HN 0.812 nan 8.290 nan 0.000 0.514 84 A N 1.189 124.009 122.820 0.000 0.000 2.603 84 A HA 0.598 4.919 4.320 0.001 0.000 0.235 84 A C 2.176 179.761 177.584 0.002 0.000 1.035 84 A CA 2.705 54.742 52.037 0.002 0.000 0.755 84 A CB 0.022 19.023 19.000 0.002 0.000 0.954 84 A HN 3.015 nan 8.150 nan 0.000 0.511 85 G N 2.027 110.830 108.800 0.004 0.000 2.317 85 G HA2 -0.229 3.732 3.960 0.001 0.000 0.227 85 G HA3 -0.229 3.732 3.960 0.001 0.000 0.227 85 G C 0.264 175.167 174.900 0.005 0.000 1.042 85 G CA 0.221 45.323 45.100 0.005 0.000 0.623 85 G HN 0.896 nan 8.290 nan 0.000 0.509 86 N N 1.242 119.944 118.700 0.003 0.000 2.524 86 N HA 0.622 5.363 4.740 0.001 0.000 0.283 86 N C -0.049 175.462 175.510 0.003 0.000 1.142 86 N CA 0.214 53.265 53.050 0.003 0.000 0.984 86 N CB 1.369 39.857 38.487 0.001 0.000 1.155 86 N HN 0.497 nan 8.380 nan 0.000 0.467 87 K N 0.629 121.031 120.400 0.002 0.000 2.444 87 K HA 0.505 4.826 4.320 0.001 0.000 0.252 87 K C -0.485 176.113 176.600 -0.003 0.000 0.993 87 K CA -0.741 55.546 56.287 0.001 0.000 0.847 87 K CB 1.957 34.462 32.500 0.007 0.000 1.340 87 K HN 0.237 nan 8.250 nan 0.000 0.446 88 L N 1.489 122.707 121.223 -0.009 0.000 2.395 88 L HA 0.120 4.461 4.340 0.001 0.000 0.269 88 L C 0.570 177.435 176.870 -0.009 0.000 1.133 88 L CA 0.023 54.857 54.840 -0.010 0.000 0.812 88 L CB 0.540 42.587 42.059 -0.019 0.000 1.125 88 L HN 0.673 nan 8.230 nan 0.000 0.452 89 D N 0.874 121.271 120.400 -0.005 0.000 2.392 89 D HA 0.183 4.824 4.640 0.001 0.000 0.206 89 D C 0.571 176.871 176.300 -0.001 0.000 1.046 89 D CA 0.396 54.394 54.000 -0.003 0.000 0.865 89 D CB 1.151 41.950 40.800 -0.000 0.000 0.969 89 D HN 0.638 nan 8.370 nan 0.000 0.509 90 G N -0.118 108.683 108.800 0.000 0.000 2.704 90 G HA2 0.519 4.480 3.960 0.001 0.000 0.293 90 G HA3 0.519 4.480 3.960 0.001 0.000 0.293 90 G C -1.603 173.301 174.900 0.007 0.000 1.421 90 G CA -0.385 44.720 45.100 0.008 0.000 0.870 90 G HN -0.076 nan 8.290 nan 0.000 0.492 91 V N 0.610 120.533 119.914 0.016 0.000 2.623 91 V HA 0.461 4.582 4.120 0.001 0.000 0.304 91 V C -0.516 175.619 176.094 0.070 0.000 1.054 91 V CA -0.674 61.640 62.300 0.023 0.000 0.882 91 V CB 1.894 33.710 31.823 -0.012 0.000 1.002 91 V HN 0.634 nan 8.190 nan 0.000 0.424 92 V N 4.662 124.624 119.914 0.080 0.000 2.294 92 V HA 0.320 4.441 4.120 0.001 0.000 0.272 92 V C 0.046 176.228 176.094 0.146 0.000 1.027 92 V CA -0.574 61.796 62.300 0.117 0.000 0.823 92 V CB 0.853 32.726 31.823 0.084 0.000 1.030 92 V HN 0.872 nan 8.190 nan 0.000 0.457 93 H N 4.045 123.200 119.070 0.142 0.000 2.782 93 H HA 0.325 4.882 4.556 0.001 0.000 0.285 93 H C -0.045 175.370 175.328 0.145 0.000 1.093 93 H CA 0.195 56.344 56.048 0.168 0.000 1.410 93 H CB 1.397 31.355 29.762 0.327 0.000 1.439 93 H HN 0.589 nan 8.280 nan 0.000 0.469 94 S N 7.064 122.720 115.700 -0.073 0.000 2.327 94 S HA 0.352 4.823 4.470 0.001 0.000 0.203 94 S C -0.442 174.119 174.600 -0.065 0.000 1.326 94 S CA -0.575 57.640 58.200 0.026 0.000 1.248 94 S CB -0.643 62.596 63.200 0.064 0.000 1.199 94 S HN 0.580 nan 8.310 nan 0.000 0.422 95 I N 1.578 122.020 120.570 -0.213 0.000 2.493 95 I HA 0.736 4.907 4.170 0.001 0.000 0.298 95 I C 0.449 176.615 176.117 0.081 0.000 0.998 95 I CA -0.682 60.524 61.300 -0.156 0.000 1.137 95 I CB 2.162 39.915 38.000 -0.412 0.000 1.310 95 I HN 0.477 nan 8.210 nan 0.000 0.445 96 G N 4.977 113.831 108.800 0.089 0.000 2.742 96 G HA2 0.671 4.632 3.960 0.001 0.000 0.296 96 G HA3 0.671 4.632 3.960 0.001 0.000 0.296 96 G C -2.093 172.923 174.900 0.193 0.000 1.436 96 G CA -0.341 44.842 45.100 0.138 0.000 0.928 96 G HN 0.364 nan 8.290 nan 0.000 0.520 97 F N 1.244 121.186 119.950 -0.014 0.000 2.688 97 F HA 0.840 5.368 4.527 0.002 0.000 0.308 97 F C -1.460 174.318 175.800 -0.037 0.000 1.117 97 F CA -1.169 56.811 58.000 -0.033 0.000 0.976 97 F CB 2.573 41.530 39.000 -0.072 0.000 1.291 97 F HN 0.659 nan 8.300 nan 0.000 0.439 98 M N 6.927 125.734 119.600 -1.320 0.000 2.307 98 M HA 0.498 4.979 4.480 0.001 0.000 0.279 98 M C -2.926 172.721 176.300 -1.087 0.000 1.080 98 M CA -1.744 52.965 55.300 -0.985 0.000 0.964 98 M CB 1.912 34.253 32.600 -0.431 0.000 1.825 98 M HN 0.254 nan 8.290 nan 0.000 0.489 99 P HA 0.142 nan 4.420 nan 0.000 0.269 99 P C -0.038 177.127 177.300 -0.225 0.000 1.217 99 P CA -0.120 62.774 63.100 -0.343 0.000 0.783 99 P CB 0.530 32.148 31.700 -0.136 0.000 0.898 100 Q N 0.543 120.271 119.800 -0.120 0.000 2.364 100 Q HA -0.104 4.237 4.340 0.001 0.000 0.209 100 Q C 1.651 177.623 176.000 -0.048 0.000 0.977 100 Q CA 1.834 57.595 55.803 -0.070 0.000 0.885 100 Q CB -1.086 27.635 28.738 -0.029 0.000 0.941 100 Q HN 0.653 nan 8.270 nan 0.000 0.464 101 T N -2.340 112.176 114.554 -0.064 0.000 2.821 101 T HA -0.051 4.300 4.350 0.001 0.000 0.267 101 T C 1.745 176.424 174.700 -0.034 0.000 1.046 101 T CA 1.254 63.322 62.100 -0.052 0.000 1.139 101 T CB -0.395 68.421 68.868 -0.086 0.000 0.871 101 T HN 0.339 nan 8.240 nan 0.000 0.454 102 G N 0.345 109.106 108.800 -0.067 0.000 3.284 102 G HA2 0.529 4.490 3.960 0.001 0.000 0.236 102 G HA3 0.529 4.490 3.960 0.001 0.000 0.236 102 G C 0.032 175.044 174.900 0.188 0.000 1.158 102 G CA -0.465 44.678 45.100 0.071 0.000 0.774 102 G HN 0.547 nan 8.290 nan 0.000 0.545 103 M N -0.260 119.376 119.600 0.060 0.000 2.307 103 M HA 0.487 4.967 4.480 0.001 0.000 0.279 103 M C -0.074 176.234 176.300 0.012 0.000 1.080 103 M CA 0.499 55.809 55.300 0.017 0.000 0.964 103 M CB 1.085 33.628 32.600 -0.095 0.000 1.825 103 M HN 0.557 nan 8.290 nan 0.000 0.489 104 G N 3.000 111.825 108.800 0.041 0.000 2.358 104 G HA2 -0.125 3.836 3.960 0.001 0.000 0.198 104 G HA3 -0.125 3.836 3.960 0.001 0.000 0.198 104 G C -0.282 174.648 174.900 0.051 0.000 1.220 104 G CA -0.122 45.001 45.100 0.038 0.000 1.187 104 G HN 0.849 nan 8.290 nan 0.000 0.544 105 I N 2.173 122.768 120.570 0.040 0.000 2.830 105 I HA 0.170 4.341 4.170 0.001 0.000 0.263 105 I C 1.010 177.158 176.117 0.051 0.000 1.230 105 I CA 0.570 61.896 61.300 0.042 0.000 1.480 105 I CB -0.718 37.301 38.000 0.032 0.000 1.095 105 I HN 0.510 nan 8.210 nan 0.000 0.455 106 N N 1.465 120.198 118.700 0.055 0.000 2.492 106 N HA 0.104 4.845 4.740 0.001 0.000 0.262 106 N C -2.494 173.075 175.510 0.098 0.000 1.202 106 N CA -1.241 51.847 53.050 0.064 0.000 0.926 106 N CB 0.427 38.944 38.487 0.050 0.000 1.078 106 N HN -0.026 nan 8.380 nan 0.000 0.454 107 P HA 0.016 nan 4.420 nan 0.000 0.264 107 P C 0.219 177.635 177.300 0.194 0.000 1.193 107 P CA -0.086 63.092 63.100 0.130 0.000 0.763 107 P CB 0.248 32.023 31.700 0.126 0.000 0.810 108 F N 3.423 123.392 119.950 0.032 0.000 2.087 108 F HA -0.241 4.287 4.527 0.001 0.000 0.299 108 F C 1.586 177.599 175.800 0.354 0.000 1.100 108 F CA 1.762 59.817 58.000 0.092 0.000 1.226 108 F CB -0.434 38.432 39.000 -0.224 0.000 0.983 108 F HN 0.194 nan 8.300 nan 0.000 0.479 109 F N 0.427 120.515 119.950 0.231 0.000 2.699 109 F HA -0.062 4.465 4.527 0.001 0.000 0.298 109 F C 1.829 177.664 175.800 0.059 0.000 1.154 109 F CA 0.727 58.812 58.000 0.141 0.000 1.457 109 F CB -0.867 38.230 39.000 0.162 0.000 1.106 109 F HN 0.039 nan 8.300 nan 0.000 0.585 110 D N -0.337 120.195 120.400 0.220 0.000 2.340 110 D HA 0.171 4.812 4.640 0.001 0.000 0.217 110 D C 0.840 177.144 176.300 0.008 0.000 1.081 110 D CA 0.178 54.239 54.000 0.102 0.000 0.842 110 D CB 0.083 40.939 40.800 0.094 0.000 0.934 110 D HN 0.034 nan 8.370 nan 0.000 0.511 111 A N 2.962 125.751 122.820 -0.052 0.000 2.350 111 A HA 0.372 4.693 4.320 0.001 0.000 0.293 111 A C -2.020 175.386 177.584 -0.297 0.000 1.231 111 A CA -0.995 50.899 52.037 -0.238 0.000 0.883 111 A CB 0.128 18.834 19.000 -0.490 0.000 1.133 111 A HN -0.074 nan 8.150 nan 0.000 0.533 112 P HA -0.034 nan 4.420 nan 0.000 0.272 112 P C 0.274 177.439 177.300 -0.225 0.000 1.223 112 P CA -0.040 62.966 63.100 -0.157 0.000 0.784 112 P CB 0.561 32.202 31.700 -0.098 0.000 0.923 113 Y N 2.975 123.126 120.300 -0.250 0.000 2.128 113 Y HA -0.223 4.328 4.550 0.001 0.000 0.284 113 Y C 2.605 178.380 175.900 -0.209 0.000 1.154 113 Y CA 2.454 60.393 58.100 -0.269 0.000 1.149 113 Y CB -1.178 37.173 38.460 -0.182 0.000 0.976 113 Y HN 0.486 nan 8.280 nan 0.000 0.505 114 A N -0.034 122.682 122.820 -0.172 0.000 2.054 114 A HA -0.276 4.045 4.320 0.001 0.000 0.223 114 A C 1.882 179.331 177.584 -0.225 0.000 1.169 114 A CA 2.352 54.284 52.037 -0.174 0.000 0.655 114 A CB -0.764 18.198 19.000 -0.063 0.000 0.812 114 A HN 0.592 nan 8.150 nan 0.000 0.462 115 D N -1.007 119.238 120.400 -0.259 0.000 2.201 115 D HA 0.008 4.649 4.640 0.001 0.000 0.209 115 D C 2.089 178.199 176.300 -0.317 0.000 0.961 115 D CA 1.202 55.068 54.000 -0.223 0.000 0.861 115 D CB -0.277 40.395 40.800 -0.212 0.000 0.997 115 D HN 0.233 nan 8.370 nan 0.000 0.486 116 V N 0.743 120.342 119.914 -0.525 0.000 2.453 116 V HA -0.166 3.955 4.120 0.001 0.000 0.247 116 V C 2.547 178.340 176.094 -0.502 0.000 1.048 116 V CA 1.614 63.570 62.300 -0.574 0.000 1.049 116 V CB -0.417 30.846 31.823 -0.933 0.000 0.672 116 V HN 0.161 nan 8.190 nan 0.000 0.457 117 S N -0.303 114.912 115.700 -0.809 0.000 2.368 117 S HA -0.277 4.194 4.470 0.001 0.000 0.225 117 S C 2.142 176.615 174.600 -0.211 0.000 1.030 117 S CA 2.130 59.947 58.200 -0.637 0.000 0.999 117 S CB -0.263 62.471 63.200 -0.775 0.000 0.844 117 S HN 0.617 nan 8.310 nan 0.000 0.459 118 K N -0.008 120.301 120.400 -0.152 0.000 2.097 118 K HA -0.026 4.295 4.320 0.001 0.000 0.205 118 K C 2.109 178.776 176.600 0.111 0.000 1.050 118 K CA 1.286 57.584 56.287 0.018 0.000 0.938 118 K CB -0.738 31.795 32.500 0.054 0.000 0.718 118 K HN 0.440 nan 8.250 nan 0.000 0.442 119 G N 1.336 110.158 108.800 0.037 0.000 2.394 119 G HA2 -0.183 3.778 3.960 0.001 0.000 0.214 119 G HA3 -0.183 3.778 3.960 0.001 0.000 0.214 119 G C 1.503 176.457 174.900 0.089 0.000 1.176 119 G CA 0.651 45.784 45.100 0.054 0.000 0.786 119 G HN 0.229 nan 8.290 nan 0.000 0.533 120 I N -0.030 120.576 120.570 0.060 0.000 2.286 120 I HA -0.215 3.955 4.170 0.001 0.000 0.248 120 I C 2.449 178.680 176.117 0.190 0.000 1.115 120 I CA 1.491 62.859 61.300 0.113 0.000 1.392 120 I CB -0.449 37.604 38.000 0.088 0.000 1.065 120 I HN 0.337 nan 8.210 nan 0.000 0.418 121 H N 1.100 120.189 119.070 0.032 0.000 2.319 121 H HA -0.170 4.387 4.556 0.001 0.000 0.299 121 H C 2.358 177.760 175.328 0.124 0.000 1.092 121 H CA 1.727 57.798 56.048 0.039 0.000 1.302 121 H CB 0.208 29.935 29.762 -0.059 0.000 1.373 121 H HN 0.241 nan 8.280 nan 0.000 0.497 122 I N -0.446 120.241 120.570 0.194 0.000 2.584 122 I HA -0.137 4.033 4.170 0.001 0.000 0.255 122 I C 2.084 178.321 176.117 0.200 0.000 1.145 122 I CA 0.609 61.962 61.300 0.089 0.000 1.462 122 I CB 0.106 38.111 38.000 0.008 0.000 1.102 122 I HN 0.224 nan 8.210 nan 0.000 0.433 123 S N 0.346 116.170 115.700 0.206 0.000 2.441 123 S HA 0.193 4.664 4.470 0.001 0.000 0.224 123 S C 1.891 176.603 174.600 0.187 0.000 1.043 123 S CA 0.796 59.119 58.200 0.204 0.000 0.948 123 S CB 0.281 63.566 63.200 0.142 0.000 0.810 123 S HN 0.447 nan 8.310 nan 0.000 0.504 124 A N 0.396 123.328 122.820 0.187 0.000 1.997 124 A HA 0.282 4.603 4.320 0.001 0.000 0.214 124 A C 1.790 179.497 177.584 0.206 0.000 1.458 124 A CA 0.351 52.482 52.037 0.157 0.000 0.692 124 A CB -1.268 17.826 19.000 0.158 0.000 1.145 124 A HN 0.401 nan 8.150 nan 0.000 0.515 125 Y N 2.247 122.618 120.300 0.119 0.000 2.165 125 Y HA -0.265 4.286 4.550 0.001 0.000 0.286 125 Y C 2.836 178.821 175.900 0.141 0.000 1.155 125 Y CA 2.345 60.508 58.100 0.105 0.000 1.164 125 Y CB -0.217 38.276 38.460 0.056 0.000 0.978 125 Y HN 0.416 nan 8.280 nan 0.000 0.513 126 S N -0.900 115.028 115.700 0.380 0.000 2.420 126 S HA -0.335 4.136 4.470 0.001 0.000 0.237 126 S C 1.930 176.609 174.600 0.132 0.000 1.023 126 S CA 1.371 59.752 58.200 0.301 0.000 0.991 126 S CB -1.350 62.068 63.200 0.363 0.000 0.792 126 S HN 0.673 nan 8.310 nan 0.000 0.488 127 Y N 2.403 122.615 120.300 -0.147 0.000 2.224 127 Y HA 0.042 4.593 4.550 0.001 0.000 0.289 127 Y C 2.602 178.392 175.900 -0.183 0.000 1.146 127 Y CA 0.834 58.736 58.100 -0.329 0.000 1.182 127 Y CB -0.933 37.270 38.460 -0.429 0.000 0.983 127 Y HN 0.374 nan 8.280 nan 0.000 0.524 128 A N -0.575 122.129 122.820 -0.194 0.000 1.872 128 A HA -0.151 4.170 4.320 0.001 0.000 0.214 128 A C 2.453 179.849 177.584 -0.313 0.000 1.187 128 A CA 1.973 53.836 52.037 -0.290 0.000 0.614 128 A CB -1.287 17.506 19.000 -0.346 0.000 0.826 128 A HN 0.547 nan 8.150 nan 0.000 0.442 129 S N -0.676 114.818 115.700 -0.344 0.000 2.383 129 S HA -0.170 4.301 4.470 0.001 0.000 0.227 129 S C 2.066 176.612 174.600 -0.090 0.000 1.026 129 S CA 1.642 59.733 58.200 -0.182 0.000 0.981 129 S CB -0.527 62.649 63.200 -0.040 0.000 0.818 129 S HN 0.500 nan 8.310 nan 0.000 0.472 130 M N 1.502 121.053 119.600 -0.081 0.000 2.175 130 M HA 0.071 4.552 4.480 0.001 0.000 0.264 130 M C 2.346 178.561 176.300 -0.142 0.000 1.063 130 M CA 1.490 56.755 55.300 -0.057 0.000 1.119 130 M CB -0.440 32.176 32.600 0.026 0.000 1.377 130 M HN 0.506 nan 8.290 nan 0.000 0.415 131 A N 0.184 122.854 122.820 -0.250 0.000 1.930 131 A HA -0.198 4.123 4.320 0.001 0.000 0.217 131 A C 2.102 179.560 177.584 -0.210 0.000 1.175 131 A CA 1.861 53.732 52.037 -0.276 0.000 0.627 131 A CB -0.717 18.061 19.000 -0.370 0.000 0.815 131 A HN 0.566 nan 8.150 nan 0.000 0.443 132 K N -0.166 120.133 120.400 -0.169 0.000 2.152 132 K HA -0.128 4.192 4.320 0.001 0.000 0.206 132 K C 2.009 178.552 176.600 -0.095 0.000 1.048 132 K CA 1.313 57.530 56.287 -0.117 0.000 0.933 132 K CB -0.279 32.169 32.500 -0.087 0.000 0.721 132 K HN 0.383 nan 8.250 nan 0.000 0.447 133 A N 0.784 123.554 122.820 -0.084 0.000 1.898 133 A HA 0.008 4.329 4.320 0.001 0.000 0.214 133 A C 1.990 179.529 177.584 -0.075 0.000 1.183 133 A CA 0.869 52.874 52.037 -0.053 0.000 0.622 133 A CB -0.218 18.767 19.000 -0.025 0.000 0.824 133 A HN 0.289 nan 8.150 nan 0.000 0.444 134 L N -1.193 119.965 121.223 -0.109 0.000 2.354 134 L HA 0.055 4.396 4.340 0.001 0.000 0.212 134 L C 2.222 178.985 176.870 -0.178 0.000 1.091 134 L CA -0.080 54.693 54.840 -0.112 0.000 0.828 134 L CB -0.362 41.641 42.059 -0.094 0.000 0.973 134 L HN 0.228 nan 8.230 nan 0.000 0.461 135 L N 1.292 122.345 121.223 -0.284 0.000 2.021 135 L HA -0.173 4.168 4.340 0.001 0.000 0.215 135 L C -0.263 176.268 176.870 -0.563 0.000 1.074 135 L CA 2.437 56.955 54.840 -0.537 0.000 0.760 135 L CB -1.803 39.795 42.059 -0.769 0.000 0.889 135 L HN 0.111 nan 8.230 nan 0.000 0.433 136 P HA -0.125 nan 4.420 nan 0.000 0.218 136 P C 1.250 178.555 177.300 0.009 0.000 1.146 136 P CA 1.398 64.487 63.100 -0.018 0.000 0.813 136 P CB -0.169 31.547 31.700 0.027 0.000 0.778 137 I N -6.313 114.230 120.570 -0.045 0.000 3.874 137 I HA 0.328 4.499 4.170 0.001 0.000 0.331 137 I C 0.161 176.262 176.117 -0.026 0.000 1.489 137 I CA -0.125 61.164 61.300 -0.018 0.000 1.187 137 I CB -0.534 37.455 38.000 -0.018 0.000 1.150 137 I HN -0.214 nan 8.210 nan 0.000 0.412 138 M N 1.348 120.924 119.600 -0.039 0.000 2.436 138 M HA 0.383 4.864 4.480 0.001 0.000 0.331 138 M C -0.492 175.820 176.300 0.020 0.000 1.135 138 M CA -0.321 54.960 55.300 -0.032 0.000 0.987 138 M CB 2.012 34.561 32.600 -0.085 0.000 1.687 138 M HN 0.173 nan 8.290 nan 0.000 0.445 139 N N 2.386 121.096 118.700 0.016 0.000 2.503 139 N HA 0.267 5.008 4.740 0.001 0.000 0.267 139 N C -2.553 172.979 175.510 0.037 0.000 1.214 139 N CA -1.024 52.042 53.050 0.027 0.000 0.959 139 N CB 0.440 38.934 38.487 0.012 0.000 1.142 139 N HN 0.285 nan 8.380 nan 0.000 0.455 140 P HA 0.037 nan 4.420 nan 0.000 0.265 140 P C 0.656 177.963 177.300 0.012 0.000 1.193 140 P CA 0.727 63.848 63.100 0.035 0.000 0.765 140 P CB 0.533 32.247 31.700 0.024 0.000 0.823 141 G N 1.566 110.371 108.800 0.009 0.000 2.175 141 G HA2 -0.161 3.800 3.960 0.001 0.000 0.244 141 G HA3 -0.161 3.800 3.960 0.001 0.000 0.244 141 G C 0.651 175.546 174.900 -0.008 0.000 0.982 141 G CA -0.185 44.908 45.100 -0.011 0.000 0.641 141 G HN 0.888 nan 8.290 nan 0.000 0.527 142 G N -0.456 108.346 108.800 0.003 0.000 2.684 142 G HA2 0.553 4.514 3.960 0.001 0.000 0.255 142 G HA3 0.553 4.514 3.960 0.001 0.000 0.255 142 G C 0.091 174.994 174.900 0.005 0.000 1.219 142 G CA 0.959 46.060 45.100 0.001 0.000 0.901 142 G HN 1.408 nan 8.290 nan 0.000 0.548 143 S N -0.988 114.716 115.700 0.008 0.000 2.575 143 S HA 0.579 5.049 4.470 0.001 0.000 0.278 143 S C -0.752 173.864 174.600 0.028 0.000 1.139 143 S CA -0.798 57.415 58.200 0.022 0.000 0.954 143 S CB 0.762 63.980 63.200 0.031 0.000 1.054 143 S HN 0.467 nan 8.310 nan 0.000 0.483 144 I N 4.260 124.854 120.570 0.041 0.000 2.378 144 I HA 0.632 4.802 4.170 0.001 0.000 0.291 144 I C -0.565 175.645 176.117 0.155 0.000 0.992 144 I CA -1.044 60.293 61.300 0.062 0.000 1.154 144 I CB 1.818 39.809 38.000 -0.014 0.000 1.315 144 I HN 0.414 nan 8.210 nan 0.000 0.448 145 V N 5.505 125.531 119.914 0.188 0.000 2.638 145 V HA 0.869 4.990 4.120 0.001 0.000 0.306 145 V C -0.151 176.100 176.094 0.260 0.000 1.052 145 V CA -0.000 62.417 62.300 0.194 0.000 0.885 145 V CB 1.733 33.623 31.823 0.112 0.000 0.999 145 V HN 0.836 nan 8.190 nan 0.000 0.424 146 G N 5.974 114.880 108.800 0.177 0.000 2.491 146 G HA2 0.616 4.577 3.960 0.001 0.000 0.327 146 G HA3 0.616 4.577 3.960 0.001 0.000 0.327 146 G C -0.626 174.305 174.900 0.053 0.000 1.189 146 G CA -1.014 44.158 45.100 0.120 0.000 0.956 146 G HN 0.622 nan 8.290 nan 0.000 0.491 147 M N 1.070 120.736 119.600 0.110 0.000 2.264 147 M HA 0.398 4.879 4.480 0.001 0.000 0.352 147 M C -0.862 175.468 176.300 0.050 0.000 1.173 147 M CA -0.741 54.608 55.300 0.081 0.000 1.075 147 M CB 1.245 33.919 32.600 0.123 0.000 1.621 147 M HN 0.612 nan 8.290 nan 0.000 0.457 148 D N 1.410 121.827 120.400 0.028 0.000 2.523 148 D HA 0.619 5.260 4.640 0.001 0.000 0.236 148 D C -1.989 174.397 176.300 0.143 0.000 1.094 148 D CA -0.328 53.698 54.000 0.044 0.000 0.942 148 D CB 1.965 42.724 40.800 -0.069 0.000 1.447 148 D HN 0.438 nan 8.370 nan 0.000 0.479 149 F N 1.486 121.423 119.950 -0.022 0.000 2.579 149 F HA 0.231 4.759 4.527 0.001 0.000 0.325 149 F C -0.635 175.141 175.800 -0.041 0.000 1.162 149 F CA -1.005 56.950 58.000 -0.076 0.000 0.946 149 F CB 1.333 40.215 39.000 -0.195 0.000 1.211 149 F HN 0.186 nan 8.300 nan 0.000 0.447 150 D N 8.275 128.457 120.400 -0.364 0.000 2.660 150 D HA -0.033 4.608 4.640 0.001 0.000 0.253 150 D C -1.791 174.398 176.300 -0.185 0.000 1.256 150 D CA -0.686 53.183 54.000 -0.219 0.000 0.914 150 D CB 0.976 41.661 40.800 -0.191 0.000 1.137 150 D HN 0.284 nan 8.370 nan 0.000 0.542 151 P HA 0.093 nan 4.420 nan 0.000 0.268 151 P C 0.738 178.038 177.300 -0.001 0.000 1.329 151 P CA -0.185 62.936 63.100 0.035 0.000 0.899 151 P CB 0.383 32.148 31.700 0.107 0.000 1.378 152 S N 0.391 116.073 115.700 -0.030 0.000 2.402 152 S HA -0.122 4.349 4.470 0.001 0.000 0.233 152 S C 1.035 175.609 174.600 -0.043 0.000 1.030 152 S CA 1.141 59.321 58.200 -0.033 0.000 1.003 152 S CB -0.360 62.812 63.200 -0.048 0.000 0.813 152 S HN 0.352 nan 8.310 nan 0.000 0.477 153 R N -0.053 120.413 120.500 -0.056 0.000 2.750 153 R HA 0.690 5.031 4.340 0.001 0.000 0.281 153 R C -0.464 175.807 176.300 -0.049 0.000 0.972 153 R CA -0.519 55.545 56.100 -0.060 0.000 0.912 153 R CB 1.607 31.862 30.300 -0.075 0.000 1.187 153 R HN 0.188 nan 8.270 nan 0.000 0.464 154 A N 3.186 125.967 122.820 -0.066 0.000 2.310 154 A HA 0.662 4.983 4.320 0.001 0.000 0.260 154 A C 0.172 177.730 177.584 -0.043 0.000 1.112 154 A CA -0.179 51.813 52.037 -0.075 0.000 0.804 154 A CB 0.402 19.305 19.000 -0.161 0.000 1.081 154 A HN 0.852 nan 8.150 nan 0.000 0.499 155 M N -1.343 118.244 119.600 -0.022 0.000 2.790 155 M HA 0.540 5.021 4.480 0.001 0.000 0.272 155 M C -3.107 173.211 176.300 0.030 0.000 1.168 155 M CA -1.557 53.757 55.300 0.022 0.000 0.829 155 M CB 1.501 34.156 32.600 0.091 0.000 1.675 155 M HN 0.409 nan 8.290 nan 0.000 0.505 156 P HA 0.470 nan 4.420 nan 0.000 0.274 156 P C 0.422 177.778 177.300 0.093 0.000 1.237 156 P CA 0.897 64.021 63.100 0.041 0.000 0.793 156 P CB 1.341 33.062 31.700 0.034 0.000 0.977 157 A N 1.158 124.028 122.820 0.083 0.000 1.693 157 A HA -0.368 3.953 4.320 0.001 0.000 0.227 157 A C 1.721 179.392 177.584 0.144 0.000 0.457 157 A CA 1.766 53.864 52.037 0.103 0.000 1.106 157 A CB -3.048 16.009 19.000 0.095 0.000 1.453 157 A HN 0.553 nan 8.150 nan 0.000 0.714 158 Y N 1.960 122.283 120.300 0.037 0.000 2.403 158 Y HA -0.147 4.404 4.550 0.001 0.000 0.291 158 Y C 1.692 177.634 175.900 0.070 0.000 1.143 158 Y CA 1.703 59.831 58.100 0.046 0.000 1.257 158 Y CB -0.211 38.309 38.460 0.099 0.000 0.984 158 Y HN 0.681 nan 8.280 nan 0.000 0.550 159 N N -0.909 117.847 118.700 0.095 0.000 1.188 159 N HA -0.399 4.342 4.740 0.001 0.000 0.143 159 N C 1.073 176.593 175.510 0.017 0.000 0.392 159 N CA 2.450 55.540 53.050 0.066 0.000 1.037 159 N CB -1.707 36.920 38.487 0.233 0.000 1.490 159 N HN 0.521 nan 8.380 nan 0.000 0.446 160 W N 0.389 121.769 121.300 0.133 0.000 2.465 160 W HA 0.126 4.787 4.660 0.001 0.000 0.268 160 W C 2.592 179.054 176.519 -0.095 0.000 1.242 160 W CA 0.426 57.800 57.345 0.048 0.000 1.248 160 W CB -0.303 29.111 29.460 -0.076 0.000 1.118 160 W HN 0.324 nan 8.180 nan 0.000 0.587 161 M N 0.112 119.616 119.600 -0.161 0.000 2.296 161 M HA -0.123 4.358 4.480 0.001 0.000 0.265 161 M C 1.892 178.039 176.300 -0.256 0.000 1.064 161 M CA 1.796 56.835 55.300 -0.435 0.000 1.109 161 M CB -0.913 31.021 32.600 -1.110 0.000 1.396 161 M HN -0.186 nan 8.290 nan 0.000 0.430 162 T N -0.921 113.576 114.554 -0.095 0.000 2.746 162 T HA -0.089 4.262 4.350 0.001 0.000 0.267 162 T C 1.843 176.638 174.700 0.159 0.000 1.039 162 T CA 1.636 63.917 62.100 0.301 0.000 1.142 162 T CB -0.601 68.439 68.868 0.288 0.000 0.866 162 T HN 0.226 nan 8.240 nan 0.000 0.444 163 V N 1.697 121.668 119.914 0.095 0.000 2.515 163 V HA -0.094 4.027 4.120 0.001 0.000 0.250 163 V C 2.910 179.110 176.094 0.177 0.000 1.058 163 V CA 1.447 63.825 62.300 0.130 0.000 1.064 163 V CB -1.193 30.727 31.823 0.162 0.000 0.675 163 V HN 0.543 nan 8.190 nan 0.000 0.461 164 A N -0.428 122.492 122.820 0.166 0.000 1.930 164 A HA -0.141 4.180 4.320 0.001 0.000 0.217 164 A C 2.284 179.948 177.584 0.133 0.000 1.175 164 A CA 1.312 53.436 52.037 0.145 0.000 0.627 164 A CB -0.302 18.762 19.000 0.107 0.000 0.815 164 A HN 0.383 nan 8.150 nan 0.000 0.443 165 K N 0.275 120.769 120.400 0.155 0.000 2.155 165 K HA 0.017 4.338 4.320 0.001 0.000 0.203 165 K C 2.170 178.836 176.600 0.110 0.000 1.052 165 K CA 1.225 57.605 56.287 0.155 0.000 0.948 165 K CB -0.496 32.165 32.500 0.269 0.000 0.728 165 K HN 0.438 nan 8.250 nan 0.000 0.448 166 S N 1.299 117.070 115.700 0.118 0.000 2.399 166 S HA -0.123 4.348 4.470 0.001 0.000 0.231 166 S C 2.073 176.727 174.600 0.090 0.000 1.022 166 S CA 1.220 59.475 58.200 0.091 0.000 0.983 166 S CB -0.123 63.130 63.200 0.088 0.000 0.803 166 S HN 0.425 nan 8.310 nan 0.000 0.480 167 A N 1.372 124.256 122.820 0.106 0.000 1.897 167 A HA 0.101 4.422 4.320 0.001 0.000 0.215 167 A C 2.064 179.698 177.584 0.085 0.000 1.181 167 A CA 0.823 52.925 52.037 0.109 0.000 0.620 167 A CB -0.699 18.379 19.000 0.131 0.000 0.821 167 A HN 0.447 nan 8.150 nan 0.000 0.443 168 L N -0.218 121.038 121.223 0.054 0.000 2.012 168 L HA -0.249 4.092 4.340 0.001 0.000 0.210 168 L C 2.561 179.391 176.870 -0.067 0.000 1.073 168 L CA 2.210 57.034 54.840 -0.027 0.000 0.748 168 L CB -0.496 41.521 42.059 -0.070 0.000 0.891 168 L HN 0.543 nan 8.230 nan 0.000 0.431 169 E N -0.894 119.285 120.200 -0.034 0.000 2.058 169 E HA -0.264 4.087 4.350 0.001 0.000 0.194 169 E C 2.215 178.834 176.600 0.031 0.000 0.997 169 E CA 1.605 57.986 56.400 -0.031 0.000 0.801 169 E CB -0.177 29.517 29.700 -0.010 0.000 0.746 169 E HN 0.402 nan 8.360 nan 0.000 0.450 170 S N 0.200 115.953 115.700 0.088 0.000 2.368 170 S HA -0.123 4.348 4.470 0.001 0.000 0.225 170 S C 2.140 176.922 174.600 0.303 0.000 1.030 170 S CA 0.853 59.164 58.200 0.186 0.000 0.999 170 S CB -0.087 63.230 63.200 0.195 0.000 0.844 170 S HN 0.068 nan 8.310 nan 0.000 0.459 171 V N 2.528 122.566 119.914 0.206 0.000 2.407 171 V HA -0.155 3.966 4.120 0.001 0.000 0.248 171 V C 2.411 178.662 176.094 0.261 0.000 1.055 171 V CA 2.125 64.561 62.300 0.227 0.000 1.049 171 V CB -1.097 30.812 31.823 0.143 0.000 0.662 171 V HN 0.627 nan 8.190 nan 0.000 0.455 172 N N 0.411 119.194 118.700 0.139 0.000 2.223 172 N HA -0.174 4.566 4.740 0.001 0.000 0.185 172 N C 1.909 177.490 175.510 0.119 0.000 1.016 172 N CA 1.411 54.536 53.050 0.126 0.000 0.863 172 N CB -0.166 38.264 38.487 -0.095 0.000 0.983 172 N HN 0.426 nan 8.380 nan 0.000 0.429 173 R N -1.325 119.215 120.500 0.067 0.000 2.115 173 R HA 0.001 4.342 4.340 0.001 0.000 0.230 173 R C 1.614 177.842 176.300 -0.120 0.000 1.111 173 R CA 1.226 57.291 56.100 -0.059 0.000 0.976 173 R CB -0.301 29.905 30.300 -0.157 0.000 0.870 173 R HN 0.282 nan 8.270 nan 0.000 0.445 174 F N -0.275 119.702 119.950 0.046 0.000 2.234 174 F HA -0.104 4.424 4.527 0.001 0.000 0.296 174 F C 2.273 178.097 175.800 0.040 0.000 1.089 174 F CA 0.683 58.707 58.000 0.040 0.000 1.343 174 F CB -0.254 38.766 39.000 0.034 0.000 1.040 174 F HN -0.242 nan 8.300 nan 0.000 0.498 175 V N 0.072 120.122 119.914 0.227 0.000 2.469 175 V HA -0.327 3.794 4.120 0.001 0.000 0.251 175 V C 2.539 178.687 176.094 0.089 0.000 1.064 175 V CA 1.738 64.113 62.300 0.125 0.000 1.066 175 V CB -1.298 30.596 31.823 0.118 0.000 0.667 175 V HN 0.366 nan 8.190 nan 0.000 0.461 176 A N -0.229 122.643 122.820 0.086 0.000 1.972 176 A HA -0.199 4.122 4.320 0.001 0.000 0.219 176 A C 2.403 180.011 177.584 0.040 0.000 1.169 176 A CA 1.545 53.612 52.037 0.051 0.000 0.635 176 A CB -0.422 18.592 19.000 0.023 0.000 0.810 176 A HN 0.502 nan 8.150 nan 0.000 0.446 177 R N -0.488 120.034 120.500 0.036 0.000 2.070 177 R HA -0.106 4.235 4.340 0.001 0.000 0.233 177 R C 2.073 178.420 176.300 0.077 0.000 1.137 177 R CA 1.418 57.542 56.100 0.040 0.000 0.945 177 R CB -0.375 29.953 30.300 0.046 0.000 0.845 177 R HN 0.478 nan 8.270 nan 0.000 0.430 178 E N 0.837 121.099 120.200 0.103 0.000 2.051 178 E HA -0.153 4.198 4.350 0.001 0.000 0.192 178 E C 1.999 178.711 176.600 0.188 0.000 0.991 178 E CA 1.440 57.921 56.400 0.136 0.000 0.799 178 E CB -0.424 29.342 29.700 0.109 0.000 0.748 178 E HN 0.325 nan 8.360 nan 0.000 0.449 179 A N 1.182 124.070 122.820 0.114 0.000 1.978 179 A HA -0.101 4.220 4.320 0.001 0.000 0.220 179 A C 2.488 180.172 177.584 0.166 0.000 1.170 179 A CA 1.938 54.038 52.037 0.105 0.000 0.636 179 A CB -1.109 17.909 19.000 0.030 0.000 0.810 179 A HN 0.341 nan 8.150 nan 0.000 0.448 180 G N -0.136 108.733 108.800 0.114 0.000 2.442 180 G HA2 -0.251 3.710 3.960 0.001 0.000 0.219 180 G HA3 -0.251 3.710 3.960 0.001 0.000 0.219 180 G C 1.572 176.517 174.900 0.075 0.000 1.141 180 G CA 1.063 46.211 45.100 0.079 0.000 0.763 180 G HN 0.610 nan 8.290 nan 0.000 0.554 181 K N -0.717 119.731 120.400 0.081 0.000 2.360 181 K HA -0.074 4.246 4.320 0.001 0.000 0.201 181 K C 1.220 177.714 176.600 -0.176 0.000 1.046 181 K CA 0.854 57.110 56.287 -0.052 0.000 0.940 181 K CB -0.141 32.291 32.500 -0.114 0.000 0.748 181 K HN 0.526 nan 8.250 nan 0.000 0.465 182 Y N -0.397 119.900 120.300 -0.006 0.000 2.507 182 Y HA 0.225 4.775 4.550 0.001 0.000 0.254 182 Y C 1.094 176.988 175.900 -0.010 0.000 1.171 182 Y CA -0.185 57.910 58.100 -0.009 0.000 1.238 182 Y CB 0.797 39.251 38.460 -0.011 0.000 1.148 182 Y HN 0.097 nan 8.280 nan 0.000 0.525 183 G N 1.214 110.082 108.800 0.113 0.000 2.323 183 G HA2 -0.235 3.726 3.960 0.001 0.000 0.292 183 G HA3 -0.235 3.726 3.960 0.001 0.000 0.292 183 G C -0.443 174.498 174.900 0.068 0.000 1.040 183 G CA 0.407 45.546 45.100 0.065 0.000 0.942 183 G HN 0.162 nan 8.290 nan 0.000 0.506 184 V N -0.132 119.834 119.914 0.086 0.000 2.628 184 V HA 0.644 4.765 4.120 0.001 0.000 0.306 184 V C 0.702 176.819 176.094 0.039 0.000 1.045 184 V CA -1.064 61.266 62.300 0.049 0.000 0.905 184 V CB 1.845 33.684 31.823 0.026 0.000 0.997 184 V HN 0.449 nan 8.190 nan 0.000 0.436 185 R N 1.471 121.988 120.500 0.029 0.000 2.536 185 R HA 0.739 5.080 4.340 0.001 0.000 0.279 185 R C -0.495 175.832 176.300 0.045 0.000 1.001 185 R CA -0.441 55.679 56.100 0.034 0.000 1.027 185 R CB 1.736 32.054 30.300 0.030 0.000 1.096 185 R HN 0.677 nan 8.270 nan 0.000 0.502 186 S N 1.471 117.209 115.700 0.063 0.000 2.677 186 S HA 0.449 4.920 4.470 0.001 0.000 0.283 186 S C -1.363 173.299 174.600 0.103 0.000 1.159 186 S CA -0.800 57.467 58.200 0.113 0.000 1.001 186 S CB 0.586 63.867 63.200 0.136 0.000 1.032 186 S HN 0.610 nan 8.310 nan 0.000 0.487 187 N N 2.443 121.205 118.700 0.104 0.000 2.647 187 N HA 0.604 5.345 4.740 0.001 0.000 0.266 187 N C -1.958 173.547 175.510 -0.010 0.000 1.373 187 N CA -0.589 52.481 53.050 0.032 0.000 0.807 187 N CB 1.394 39.896 38.487 0.025 0.000 1.513 187 N HN 0.423 nan 8.380 nan 0.000 0.505 188 L N 0.781 121.955 121.223 -0.083 0.000 2.365 188 L HA 0.490 4.831 4.340 0.001 0.000 0.273 188 L C -0.594 176.194 176.870 -0.137 0.000 1.000 188 L CA -0.806 53.953 54.840 -0.136 0.000 0.819 188 L CB 1.960 43.899 42.059 -0.200 0.000 1.284 188 L HN 0.271 nan 8.230 nan 0.000 0.418 189 V N 3.140 123.000 119.914 -0.091 0.000 2.333 189 V HA 0.573 4.694 4.120 0.001 0.000 0.274 189 V C 0.371 176.395 176.094 -0.116 0.000 1.028 189 V CA -0.732 61.515 62.300 -0.087 0.000 0.851 189 V CB 1.207 33.033 31.823 0.006 0.000 1.000 189 V HN 0.841 nan 8.190 nan 0.000 0.456 190 A N 5.057 127.716 122.820 -0.269 0.000 2.527 190 A HA 0.754 5.074 4.320 0.001 0.000 0.313 190 A C 0.584 178.134 177.584 -0.057 0.000 1.410 190 A CA -0.036 51.860 52.037 -0.235 0.000 1.060 190 A CB -0.001 18.664 19.000 -0.558 0.000 1.137 190 A HN 1.078 nan 8.150 nan 0.000 0.542 191 A N 2.408 125.261 122.820 0.055 0.000 2.293 191 A HA 0.744 5.065 4.320 0.001 0.000 0.302 191 A C 0.841 178.432 177.584 0.011 0.000 1.119 191 A CA 0.091 52.184 52.037 0.092 0.000 0.823 191 A CB 0.466 19.566 19.000 0.166 0.000 1.097 191 A HN 1.315 nan 8.150 nan 0.000 0.491 192 G N 0.507 109.078 108.800 -0.382 0.000 2.616 192 G HA2 0.513 4.474 3.960 0.001 0.000 0.268 192 G HA3 0.513 4.474 3.960 0.001 0.000 0.268 192 G C -2.494 172.109 174.900 -0.495 0.000 1.213 192 G CA -1.254 43.230 45.100 -1.027 0.000 0.926 192 G HN 0.586 nan 8.290 nan 0.000 0.523 193 P HA 0.169 nan 4.420 nan 0.000 0.265 193 P C -0.658 176.715 177.300 0.122 0.000 1.193 193 P CA 0.212 63.145 63.100 -0.279 0.000 0.765 193 P CB 1.031 32.508 31.700 -0.371 0.000 0.823 194 I N 3.284 123.875 120.570 0.034 0.000 2.545 194 I HA 0.300 4.471 4.170 0.001 0.000 0.292 194 I C 0.670 176.772 176.117 -0.025 0.000 1.040 194 I CA -1.143 60.177 61.300 0.033 0.000 1.068 194 I CB 1.938 39.955 38.000 0.030 0.000 1.251 194 I HN 0.201 nan 8.210 nan 0.000 0.424 195 R N 3.847 124.326 120.500 -0.034 0.000 2.370 195 R HA 0.362 4.703 4.340 0.001 0.000 0.309 195 R C 0.284 176.568 176.300 -0.026 0.000 1.059 195 R CA 0.086 56.168 56.100 -0.031 0.000 0.981 195 R CB 0.538 30.820 30.300 -0.031 0.000 0.972 195 R HN 0.695 nan 8.270 nan 0.000 0.437 196 T N 1.767 116.311 114.554 -0.017 0.000 3.447 196 T HA 0.223 4.574 4.350 0.001 0.000 0.218 196 T C 0.822 175.521 174.700 -0.002 0.000 0.972 196 T CA 0.162 62.260 62.100 -0.003 0.000 1.264 196 T CB 0.075 68.947 68.868 0.008 0.000 1.284 196 T HN 0.285 nan 8.240 nan 0.000 0.361 197 L N 0.259 121.483 121.223 0.000 0.000 2.756 197 L HA 0.810 5.151 4.340 0.001 0.000 0.220 197 L C 1.556 178.426 176.870 -0.000 0.000 1.797 197 L CA -0.530 54.312 54.840 0.003 0.000 2.814 197 L CB -0.724 41.343 42.059 0.014 0.000 2.634 197 L HN 0.225 nan 8.230 nan 0.000 0.723 198 A N -0.600 122.222 122.820 0.004 0.000 2.411 198 A HA 0.475 4.796 4.320 0.001 0.000 0.251 198 A C 0.539 178.121 177.584 -0.003 0.000 1.317 198 A CA -0.169 51.869 52.037 0.001 0.000 0.904 198 A CB -1.020 17.984 19.000 0.005 0.000 0.993 198 A HN 0.513 nan 8.150 nan 0.000 0.504 221 G N 1.311 110.207 108.800 0.160 0.000 2.471 221 G HA2 -0.218 3.743 3.960 0.001 0.000 0.219 221 G HA3 -0.218 3.743 3.960 0.001 0.000 0.219 221 G C 1.099 176.070 174.900 0.119 0.000 1.125 221 G CA 0.636 45.800 45.100 0.108 0.000 0.775 221 G HN 0.390 nan 8.290 nan 0.000 0.548 222 W N 1.304 122.620 121.300 0.026 0.000 2.388 222 W HA -0.071 4.590 4.660 0.001 0.000 0.294 222 W C 1.805 178.363 176.519 0.065 0.000 1.212 222 W CA 1.658 58.999 57.345 -0.006 0.000 1.271 222 W CB -0.138 29.297 29.460 -0.043 0.000 1.126 222 W HN 0.375 nan 8.180 nan 0.000 0.535 223 D N -0.531 120.106 120.400 0.396 0.000 2.224 223 D HA -0.172 4.469 4.640 0.001 0.000 0.205 223 D C 2.112 178.513 176.300 0.168 0.000 0.965 223 D CA 1.337 55.530 54.000 0.321 0.000 0.852 223 D CB -0.012 40.950 40.800 0.270 0.000 0.947 223 D HN 0.191 nan 8.370 nan 0.000 0.494 224 Q N -0.526 119.338 119.800 0.107 0.000 2.096 224 Q HA 0.008 4.349 4.340 0.001 0.000 0.197 224 Q C 2.307 178.304 176.000 -0.005 0.000 0.964 224 Q CA 0.690 56.520 55.803 0.044 0.000 0.838 224 Q CB 0.110 28.864 28.738 0.027 0.000 0.906 224 Q HN 0.176 nan 8.270 nan 0.000 0.444 225 R N 0.955 121.422 120.500 -0.056 0.000 2.066 225 R HA 0.032 4.373 4.340 0.001 0.000 0.232 225 R C 0.729 176.953 176.300 -0.126 0.000 1.131 225 R CA 0.714 56.728 56.100 -0.143 0.000 0.955 225 R CB -0.339 29.791 30.300 -0.283 0.000 0.851 225 R HN 0.082 nan 8.270 nan 0.000 0.432 226 A N 2.290 125.059 122.820 -0.085 0.000 2.524 226 A HA 0.047 4.368 4.320 0.001 0.000 0.271 226 A C -1.731 175.869 177.584 0.027 0.000 1.097 226 A CA -0.802 51.235 52.037 -0.000 0.000 0.791 226 A CB -0.095 19.020 19.000 0.191 0.000 1.028 226 A HN 0.098 nan 8.150 nan 0.000 0.518 227 P HA -0.200 nan 4.420 nan 0.000 0.217 227 P C 0.934 178.253 177.300 0.033 0.000 1.148 227 P CA 1.535 64.634 63.100 -0.002 0.000 0.834 227 P CB -0.020 31.665 31.700 -0.025 0.000 0.783 228 I N -6.328 114.283 120.570 0.067 0.000 3.914 228 I HA 0.469 4.640 4.170 0.001 0.000 0.333 228 I C 0.621 176.810 176.117 0.119 0.000 1.449 228 I CA -0.409 60.940 61.300 0.082 0.000 1.135 228 I CB -0.518 37.535 38.000 0.089 0.000 1.073 228 I HN -0.084 nan 8.210 nan 0.000 0.401 229 G N 1.548 110.434 108.800 0.144 0.000 2.856 229 G HA2 -0.286 3.674 3.960 0.001 0.000 0.674 229 G HA3 -0.286 3.674 3.960 0.001 0.000 0.674 229 G C -1.177 173.925 174.900 0.337 0.000 1.519 229 G CA -0.146 45.072 45.100 0.198 0.000 0.940 229 G HN 0.570 nan 8.290 nan 0.000 0.564 230 W N 2.082 123.455 121.300 0.121 0.000 2.998 230 W HA 0.584 5.245 4.660 0.001 0.000 0.335 230 W C -1.052 175.518 176.519 0.084 0.000 1.110 230 W CA -0.904 56.526 57.345 0.142 0.000 1.230 230 W CB 2.189 31.823 29.460 0.290 0.000 1.405 230 W HN 0.700 nan 8.180 nan 0.000 0.493 231 N N 6.037 124.345 118.700 -0.654 0.000 2.626 231 N HA 0.090 4.831 4.740 0.001 0.000 0.249 231 N C 1.081 176.176 175.510 -0.692 0.000 1.021 231 N CA -0.347 52.415 53.050 -0.479 0.000 0.886 231 N CB 0.886 39.187 38.487 -0.311 0.000 1.149 231 N HN 0.424 nan 8.380 nan 0.000 0.517 232 M N 1.831 121.203 119.600 -0.380 0.000 2.632 232 M HA 0.021 4.502 4.480 0.001 0.000 0.256 232 M C -0.153 176.050 176.300 -0.161 0.000 1.080 232 M CA 1.352 56.546 55.300 -0.177 0.000 1.084 232 M CB -0.517 32.112 32.600 0.048 0.000 1.439 232 M HN 0.311 nan 8.290 nan 0.000 0.509 233 K N 0.446 120.740 120.400 -0.176 0.000 2.379 233 K HA 0.069 4.389 4.320 0.001 0.000 0.194 233 K C -0.234 176.271 176.600 -0.158 0.000 1.031 233 K CA 0.181 56.392 56.287 -0.128 0.000 1.037 233 K CB 0.283 32.732 32.500 -0.085 0.000 0.824 233 K HN 0.292 nan 8.250 nan 0.000 0.516 234 D N -0.157 120.098 120.400 -0.242 0.000 2.408 234 D HA 0.268 4.909 4.640 0.001 0.000 0.243 234 D C -0.301 175.813 176.300 -0.311 0.000 1.075 234 D CA -0.436 53.420 54.000 -0.240 0.000 0.832 234 D CB 1.696 42.363 40.800 -0.221 0.000 1.162 234 D HN 0.040 nan 8.370 nan 0.000 0.515 235 A N 2.803 125.436 122.820 -0.312 0.000 2.348 235 A HA 0.120 4.441 4.320 0.001 0.000 0.224 235 A C 1.717 179.198 177.584 -0.172 0.000 1.227 235 A CA 0.112 51.964 52.037 -0.307 0.000 0.885 235 A CB 0.018 18.692 19.000 -0.544 0.000 0.933 235 A HN 0.576 nan 8.150 nan 0.000 0.506 236 T N 1.655 116.146 114.554 -0.106 0.000 2.737 236 T HA -0.074 4.277 4.350 0.001 0.000 0.265 236 T C -0.348 174.359 174.700 0.011 0.000 1.038 236 T CA 1.908 64.011 62.100 0.005 0.000 1.144 236 T CB -0.974 67.907 68.868 0.022 0.000 0.866 236 T HN 0.363 nan 8.240 nan 0.000 0.434 237 P HA -0.043 nan 4.420 nan 0.000 0.216 237 P C 1.631 178.984 177.300 0.088 0.000 1.153 237 P CA 0.639 63.758 63.100 0.031 0.000 0.858 237 P CB -0.246 31.460 31.700 0.010 0.000 0.789 238 V N 0.295 120.269 119.914 0.100 0.000 2.295 238 V HA -0.265 3.856 4.120 0.001 0.000 0.246 238 V C 2.527 178.685 176.094 0.107 0.000 1.049 238 V CA 2.247 64.634 62.300 0.144 0.000 1.024 238 V CB -1.824 30.097 31.823 0.164 0.000 0.648 238 V HN 0.108 nan 8.190 nan 0.000 0.447 239 A N -0.136 122.738 122.820 0.090 0.000 1.917 239 A HA -0.284 4.037 4.320 0.001 0.000 0.219 239 A C 2.300 179.932 177.584 0.080 0.000 1.182 239 A CA 2.224 54.317 52.037 0.094 0.000 0.633 239 A CB -0.495 18.574 19.000 0.115 0.000 0.819 239 A HN 0.564 nan 8.150 nan 0.000 0.448 240 K N -1.108 119.336 120.400 0.074 0.000 2.097 240 K HA -0.090 4.231 4.320 0.001 0.000 0.206 240 K C 2.061 178.707 176.600 0.076 0.000 1.049 240 K CA 1.653 57.980 56.287 0.066 0.000 0.933 240 K CB -0.388 32.146 32.500 0.057 0.000 0.717 240 K HN 0.493 nan 8.250 nan 0.000 0.442 241 T N 1.113 115.719 114.554 0.087 0.000 2.821 241 T HA -0.083 4.268 4.350 0.001 0.000 0.267 241 T C 2.016 176.766 174.700 0.084 0.000 1.046 241 T CA 1.002 63.157 62.100 0.091 0.000 1.139 241 T CB -0.095 68.837 68.868 0.105 0.000 0.871 241 T HN -0.053 nan 8.240 nan 0.000 0.454 242 V N 0.836 120.799 119.914 0.083 0.000 2.427 242 V HA -0.182 3.939 4.120 0.001 0.000 0.248 242 V C 2.773 178.913 176.094 0.076 0.000 1.051 242 V CA 1.185 63.532 62.300 0.078 0.000 1.048 242 V CB -0.801 31.071 31.823 0.082 0.000 0.666 242 V HN 0.596 nan 8.190 nan 0.000 0.456 243 C N 0.317 119.662 119.300 0.075 0.000 2.425 243 C HA -0.056 4.405 4.460 0.001 0.000 0.277 243 C C 3.083 178.130 174.990 0.095 0.000 1.280 243 C CA 0.774 59.838 59.018 0.075 0.000 1.744 243 C CB -1.281 26.499 27.740 0.067 0.000 1.989 243 C HN 0.628 nan 8.230 nan 0.000 0.491 244 A N -0.007 122.874 122.820 0.102 0.000 1.969 244 A HA -0.051 4.270 4.320 0.001 0.000 0.218 244 A C 2.069 179.729 177.584 0.127 0.000 1.169 244 A CA 1.254 53.370 52.037 0.132 0.000 0.635 244 A CB -0.434 18.636 19.000 0.116 0.000 0.810 244 A HN 0.467 nan 8.150 nan 0.000 0.445 245 L N -0.541 120.739 121.223 0.096 0.000 2.072 245 L HA -0.050 4.291 4.340 0.001 0.000 0.205 245 L C 2.455 179.366 176.870 0.070 0.000 1.079 245 L CA 1.449 56.337 54.840 0.079 0.000 0.752 245 L CB -1.360 40.740 42.059 0.069 0.000 0.906 245 L HN 0.391 nan 8.230 nan 0.000 0.436 246 L N -0.569 120.696 121.223 0.070 0.000 2.201 246 L HA -0.126 4.215 4.340 0.001 0.000 0.212 246 L C 2.003 178.904 176.870 0.052 0.000 1.105 246 L CA 0.358 55.232 54.840 0.056 0.000 0.775 246 L CB -0.438 41.654 42.059 0.055 0.000 0.913 246 L HN 0.336 nan 8.230 nan 0.000 0.440 247 S N -0.894 114.854 115.700 0.080 0.000 2.562 247 S HA -0.018 4.453 4.470 0.001 0.000 0.256 247 S C 0.661 175.259 174.600 -0.005 0.000 1.248 247 S CA -0.143 58.109 58.200 0.085 0.000 0.988 247 S CB 0.387 63.722 63.200 0.225 0.000 1.035 247 S HN 0.164 nan 8.310 nan 0.000 0.548 248 D N -0.981 119.332 120.400 -0.145 0.000 2.440 248 D HA 0.176 4.817 4.640 0.001 0.000 0.216 248 D C -0.437 175.543 176.300 -0.533 0.000 1.150 248 D CA 0.152 53.948 54.000 -0.341 0.000 0.832 248 D CB -0.054 40.476 40.800 -0.451 0.000 0.992 248 D HN 0.630 nan 8.370 nan 0.000 0.502 249 W N 0.790 122.103 121.300 0.021 0.000 3.305 249 W HA 0.345 5.006 4.660 0.001 0.000 0.392 249 W C 0.596 177.130 176.519 0.023 0.000 1.121 249 W CA -0.081 57.276 57.345 0.021 0.000 1.909 249 W CB 0.448 29.921 29.460 0.022 0.000 1.065 249 W HN -0.166 nan 8.180 nan 0.000 0.714 250 L N 1.828 123.117 121.223 0.109 0.000 2.869 250 L HA 0.167 4.508 4.340 0.001 0.000 0.320 250 L C -1.501 175.387 176.870 0.031 0.000 1.306 250 L CA -0.738 54.154 54.840 0.087 0.000 0.731 250 L CB 0.994 43.113 42.059 0.100 0.000 1.123 250 L HN -0.250 nan 8.230 nan 0.000 0.553 251 P HA -0.016 nan 4.420 nan 0.000 0.237 251 P C 0.907 178.204 177.300 -0.005 0.000 1.178 251 P CA 0.665 63.749 63.100 -0.026 0.000 0.766 251 P CB 0.552 32.214 31.700 -0.065 0.000 0.876 252 A N -0.880 121.947 122.820 0.012 0.000 2.508 252 A HA 0.232 4.553 4.320 0.001 0.000 0.257 252 A C 0.800 178.397 177.584 0.021 0.000 1.226 252 A CA 0.124 52.170 52.037 0.014 0.000 0.947 252 A CB -0.172 18.838 19.000 0.017 0.000 1.079 252 A HN 0.195 nan 8.150 nan 0.000 0.531 253 T N -0.243 114.327 114.554 0.027 0.000 2.788 253 T HA 0.559 4.910 4.350 0.001 0.000 0.296 253 T C -0.674 174.041 174.700 0.026 0.000 1.009 253 T CA 0.009 62.127 62.100 0.029 0.000 0.949 253 T CB 0.839 69.730 68.868 0.039 0.000 0.946 253 T HN 0.167 nan 8.240 nan 0.000 0.453 254 T N 2.470 117.036 114.554 0.020 0.000 2.894 254 T HA 0.589 4.940 4.350 0.001 0.000 0.309 254 T C 0.832 175.538 174.700 0.011 0.000 1.208 254 T CA 0.629 62.742 62.100 0.021 0.000 1.016 254 T CB 0.848 69.729 68.868 0.022 0.000 1.192 254 T HN 1.584 nan 8.240 nan 0.000 0.491 255 G N 2.858 111.668 108.800 0.017 0.000 2.198 255 G HA2 -0.160 3.801 3.960 0.001 0.000 0.260 255 G HA3 -0.160 3.801 3.960 0.001 0.000 0.260 255 G C -0.110 174.783 174.900 -0.011 0.000 1.025 255 G CA 0.615 45.716 45.100 0.001 0.000 0.769 255 G HN 0.794 nan 8.290 nan 0.000 0.507 256 D N -0.838 119.557 120.400 -0.008 0.000 2.650 256 D HA 0.765 5.406 4.640 0.001 0.000 0.255 256 D C 0.320 176.590 176.300 -0.051 0.000 1.135 256 D CA -0.583 53.408 54.000 -0.014 0.000 1.099 256 D CB 1.250 42.054 40.800 0.007 0.000 1.273 256 D HN 0.144 nan 8.370 nan 0.000 0.628 257 I N 1.632 122.159 120.570 -0.071 0.000 2.500 257 I HA 0.266 4.437 4.170 0.001 0.000 0.286 257 I C -0.891 175.080 176.117 -0.244 0.000 1.063 257 I CA -0.669 60.505 61.300 -0.210 0.000 1.062 257 I CB 1.767 39.581 38.000 -0.310 0.000 1.223 257 I HN 0.130 nan 8.210 nan 0.000 0.435 258 I N 6.210 126.651 120.570 -0.215 0.000 2.353 258 I HA 0.237 4.408 4.170 0.001 0.000 0.293 258 I C -0.590 175.393 176.117 -0.223 0.000 0.992 258 I CA -0.262 60.981 61.300 -0.096 0.000 1.268 258 I CB 0.475 38.479 38.000 0.006 0.000 1.387 258 I HN 0.263 nan 8.210 nan 0.000 0.478 259 Y N 4.913 125.233 120.300 0.033 0.000 2.404 259 Y HA 0.563 5.114 4.550 0.001 0.000 0.344 259 Y C 0.542 176.504 175.900 0.102 0.000 0.970 259 Y CA -0.662 57.457 58.100 0.032 0.000 1.180 259 Y CB 1.140 39.632 38.460 0.052 0.000 1.138 259 Y HN 0.629 nan 8.280 nan 0.000 0.510 260 A N 3.143 126.071 122.820 0.180 0.000 2.969 260 A HA 0.324 4.645 4.320 0.001 0.000 0.328 260 A C 0.019 177.730 177.584 0.212 0.000 1.355 260 A CA -0.467 51.716 52.037 0.244 0.000 1.018 260 A CB -0.454 18.690 19.000 0.239 0.000 1.159 260 A HN 0.764 nan 8.150 nan 0.000 0.505 261 D N 0.132 120.632 120.400 0.166 0.000 2.562 261 D HA 0.184 4.825 4.640 0.001 0.000 0.246 261 D C 0.858 177.206 176.300 0.081 0.000 1.347 261 D CA 0.455 54.379 54.000 -0.127 0.000 0.800 261 D CB -0.480 40.423 40.800 0.173 0.000 1.111 261 D HN 1.006 nan 8.370 nan 0.000 0.508 262 G N 0.566 109.569 108.800 0.339 0.000 2.179 262 G HA2 -0.095 3.866 3.960 0.001 0.000 0.257 262 G HA3 -0.095 3.866 3.960 0.001 0.000 0.257 262 G C 1.267 176.241 174.900 0.123 0.000 1.010 262 G CA 0.650 45.951 45.100 0.335 0.000 0.736 262 G HN 1.412 nan 8.290 nan 0.000 0.513 263 G N -1.445 107.391 108.800 0.060 0.000 2.168 263 G HA2 0.041 4.002 3.960 0.001 0.000 0.263 263 G HA3 0.041 4.002 3.960 0.001 0.000 0.263 263 G C 1.692 176.439 174.900 -0.255 0.000 0.977 263 G CA 1.375 46.414 45.100 -0.102 0.000 0.659 263 G HN 2.115 nan 8.290 nan 0.000 0.533 264 A N 0.536 123.185 122.820 -0.285 0.000 1.940 264 A HA -0.003 4.318 4.320 0.001 0.000 0.219 264 A C 1.799 179.043 177.584 -0.566 0.000 1.176 264 A CA 2.323 54.027 52.037 -0.555 0.000 0.631 264 A CB -0.740 17.551 19.000 -1.182 0.000 0.814 264 A HN 1.765 nan 8.150 nan 0.000 0.446 265 H N -0.649 118.103 119.070 -0.531 0.000 2.567 265 H HA 0.072 4.629 4.556 0.001 0.000 0.276 265 H C 1.290 176.387 175.328 -0.386 0.000 1.016 265 H CA 1.646 57.406 56.048 -0.479 0.000 1.186 265 H CB -0.492 28.989 29.762 -0.467 0.000 1.351 265 H HN 0.411 nan 8.280 nan 0.000 0.605 266 T N -3.572 110.545 114.554 -0.728 0.000 3.044 266 T HA 0.162 4.513 4.350 0.001 0.000 0.260 266 T C 0.426 174.922 174.700 -0.340 0.000 1.019 266 T CA -0.572 61.178 62.100 -0.583 0.000 0.921 266 T CB 0.286 68.815 68.868 -0.566 0.000 1.053 266 T HN 0.195 nan 8.240 nan 0.000 0.533 267 Q N 0.411 120.024 119.800 -0.312 0.000 2.345 267 Q HA 0.540 4.881 4.340 0.001 0.000 0.268 267 Q C 0.172 176.043 176.000 -0.215 0.000 1.054 267 Q CA -0.670 54.997 55.803 -0.226 0.000 0.835 267 Q CB 2.632 31.247 28.738 -0.205 0.000 1.339 267 Q HN 0.153 nan 8.270 nan 0.000 0.447 268 L N 1.138 122.263 121.223 -0.163 0.000 2.189 268 L HA 0.219 4.560 4.340 0.001 0.000 0.199 268 L C 0.155 176.949 176.870 -0.127 0.000 1.074 268 L CA 1.289 56.044 54.840 -0.142 0.000 0.783 268 L CB 0.346 42.340 42.059 -0.110 0.000 0.955 268 L HN 0.430 nan 8.230 nan 0.000 0.460 269 L N 0.000 121.160 121.223 -0.105 0.000 2.949 269 L HA 0.000 4.341 4.340 0.001 0.000 0.249 269 L CA 0.000 54.789 54.840 -0.085 0.000 0.813 269 L CB 0.000 42.021 42.059 -0.063 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502