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 1ubf_1_A DATA FIRST_RESID 4 DATA SEQUENCE QAPDREKALE LAMAQIDKNF GKGSVMRLGE EVRQPISVIP TGSISLDVAL DATA SEQUENCE GIGGLPRGRV IEIYGPESSG KTTVALHAVA NAQAAGGIAA FIDAEHALDP DATA SEQUENCE EYAKKLGVDT DSLLVSQPDT GEQALEIADM LVRSGALDII VIDSVAALVP DATA SEQUENCE RAEIEGXXXX XXXGLQARLM SQALRKMTGA LNNSGTTAIF INQLREKIXX DATA SEQUENCE XXXXXXXXTG GKALKFYASV RLDVRRIETL KDGTDAVGNR TRVKVVKNKV DATA SEQUENCE SPPFKQAEFD ILYGQGISRE GSLIDMGVEH GFIRKSGSWF TYEGEQLGQG DATA SEQUENCE KENARKFLLE NTDVANEIEK KIKEKLGI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 176.003 176.000 0.005 0.000 1.003 4 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 4 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 5 A N -0.845 121.978 122.820 0.005 0.000 1.703 5 A HA 0.713 5.031 4.320 -0.003 0.000 0.152 5 A C -1.448 176.139 177.584 0.005 0.000 1.447 5 A CA 0.965 53.005 52.037 0.005 0.000 1.675 5 A CB -1.278 17.725 19.000 0.005 0.000 1.582 5 A HN 1.299 nan 8.150 nan 0.000 0.983 6 P HA 0.167 nan 4.420 nan 0.000 0.271 6 P C -1.227 176.077 177.300 0.007 0.000 1.228 6 P CA 0.450 63.554 63.100 0.006 0.000 0.797 6 P CB 0.116 31.821 31.700 0.007 0.000 0.914 7 D N -0.294 120.110 120.400 0.007 0.000 2.325 7 D HA 0.041 4.679 4.640 -0.003 0.000 0.251 7 D C 1.834 178.140 176.300 0.009 0.000 1.196 7 D CA -0.385 53.620 54.000 0.008 0.000 0.866 7 D CB 0.587 41.392 40.800 0.007 0.000 1.101 7 D HN 0.383 nan 8.370 nan 0.000 0.476 8 R N 3.536 124.041 120.500 0.009 0.000 2.365 8 R HA -0.383 3.956 4.340 -0.003 0.000 0.230 8 R C 1.089 177.396 176.300 0.012 0.000 1.047 8 R CA 1.843 57.950 56.100 0.011 0.000 0.825 8 R CB -1.046 29.260 30.300 0.010 0.000 0.972 8 R HN 0.449 nan 8.270 nan 0.000 0.396 9 E N 1.018 121.225 120.200 0.012 0.000 2.045 9 E HA -0.252 4.096 4.350 -0.003 0.000 0.212 9 E C 1.913 178.521 176.600 0.013 0.000 1.039 9 E CA 1.941 58.349 56.400 0.013 0.000 0.860 9 E CB -0.444 29.263 29.700 0.012 0.000 0.776 9 E HN 0.566 nan 8.360 nan 0.000 0.467 10 K N 0.161 120.567 120.400 0.012 0.000 2.362 10 K HA -0.118 4.201 4.320 -0.003 0.000 0.202 10 K C 1.614 178.221 176.600 0.011 0.000 1.045 10 K CA 1.113 57.407 56.287 0.011 0.000 0.936 10 K CB 0.033 32.539 32.500 0.009 0.000 0.747 10 K HN 0.123 nan 8.250 nan 0.000 0.467 11 A N -0.112 122.715 122.820 0.012 0.000 2.229 11 A HA 0.082 4.401 4.320 -0.003 0.000 0.211 11 A C 1.606 179.200 177.584 0.016 0.000 1.193 11 A CA -0.116 51.929 52.037 0.013 0.000 0.879 11 A CB -0.009 18.998 19.000 0.012 0.000 0.911 11 A HN 0.286 nan 8.150 nan 0.000 0.492 12 L N 0.210 121.443 121.223 0.017 0.000 2.068 12 L HA 0.078 4.417 4.340 -0.003 0.000 0.204 12 L C 1.839 178.723 176.870 0.023 0.000 1.076 12 L CA 2.150 57.002 54.840 0.021 0.000 0.753 12 L CB -0.486 41.585 42.059 0.020 0.000 0.910 12 L HN 0.428 nan 8.230 nan 0.000 0.439 13 E N -0.287 119.925 120.200 0.021 0.000 2.347 13 E HA -0.143 4.205 4.350 -0.003 0.000 0.196 13 E C 1.991 178.603 176.600 0.020 0.000 1.008 13 E CA 0.384 56.797 56.400 0.022 0.000 0.852 13 E CB -0.114 29.598 29.700 0.019 0.000 0.783 13 E HN 0.397 nan 8.360 nan 0.000 0.505 14 L N 1.092 122.325 121.223 0.017 0.000 2.007 14 L HA -0.068 4.270 4.340 -0.003 0.000 0.205 14 L C 2.258 179.138 176.870 0.017 0.000 1.073 14 L CA 2.077 56.926 54.840 0.014 0.000 0.744 14 L CB -1.075 40.991 42.059 0.012 0.000 0.898 14 L HN 0.059 nan 8.230 nan 0.000 0.435 15 A N 0.062 122.895 122.820 0.021 0.000 1.877 15 A HA -0.290 4.028 4.320 -0.003 0.000 0.216 15 A C 2.387 179.992 177.584 0.036 0.000 1.186 15 A CA 2.016 54.069 52.037 0.026 0.000 0.620 15 A CB -0.741 18.278 19.000 0.030 0.000 0.822 15 A HN 0.592 nan 8.150 nan 0.000 0.443 16 M N -0.280 119.343 119.600 0.038 0.000 2.192 16 M HA -0.237 4.241 4.480 -0.003 0.000 0.259 16 M C 2.095 178.421 176.300 0.044 0.000 1.071 16 M CA 1.912 57.240 55.300 0.046 0.000 1.082 16 M CB -0.194 32.430 32.600 0.040 0.000 1.373 16 M HN 0.443 nan 8.290 nan 0.000 0.408 17 A N -0.580 122.258 122.820 0.031 0.000 1.930 17 A HA -0.135 4.183 4.320 -0.003 0.000 0.215 17 A C 1.989 179.582 177.584 0.015 0.000 1.176 17 A CA 1.059 53.109 52.037 0.023 0.000 0.632 17 A CB -0.620 18.390 19.000 0.016 0.000 0.819 17 A HN 0.571 nan 8.150 nan 0.000 0.445 18 Q N 0.046 119.853 119.800 0.012 0.000 2.077 18 Q HA -0.193 4.145 4.340 -0.003 0.000 0.206 18 Q C 2.115 178.107 176.000 -0.012 0.000 0.989 18 Q CA 1.718 57.517 55.803 -0.006 0.000 0.853 18 Q CB -0.437 28.301 28.738 -0.001 0.000 0.907 18 Q HN 0.779 nan 8.270 nan 0.000 0.418 19 I N 1.138 121.732 120.570 0.041 0.000 2.091 19 I HA -0.327 3.841 4.170 -0.003 0.000 0.239 19 I C 1.934 178.103 176.117 0.087 0.000 1.061 19 I CA 1.500 62.866 61.300 0.111 0.000 1.317 19 I CB -0.598 37.503 38.000 0.169 0.000 1.031 19 I HN 0.167 nan 8.210 nan 0.000 0.401 20 D N 1.244 121.688 120.400 0.074 0.000 2.149 20 D HA -0.222 4.416 4.640 -0.003 0.000 0.194 20 D C 2.126 178.436 176.300 0.017 0.000 1.001 20 D CA 1.598 55.635 54.000 0.061 0.000 0.849 20 D CB -0.261 40.566 40.800 0.045 0.000 0.939 20 D HN 0.451 nan 8.370 nan 0.000 0.449 21 K N 0.436 120.823 120.400 -0.020 0.000 2.026 21 K HA -0.092 4.227 4.320 -0.003 0.000 0.208 21 K C 1.887 178.419 176.600 -0.113 0.000 1.048 21 K CA 0.874 57.131 56.287 -0.051 0.000 0.929 21 K CB -0.071 32.396 32.500 -0.054 0.000 0.713 21 K HN 0.112 nan 8.250 nan 0.000 0.439 22 N N -0.154 118.412 118.700 -0.224 0.000 2.270 22 N HA -0.060 4.678 4.740 -0.003 0.000 0.181 22 N C 1.429 176.575 175.510 -0.606 0.000 1.016 22 N CA 1.227 53.984 53.050 -0.487 0.000 0.870 22 N CB 0.055 38.088 38.487 -0.756 0.000 0.979 22 N HN 0.128 nan 8.380 nan 0.000 0.431 23 F N -0.619 119.338 119.950 0.011 0.000 2.711 23 F HA 0.411 4.936 4.527 -0.002 0.000 0.296 23 F C 1.493 177.304 175.800 0.018 0.000 1.096 23 F CA 0.158 58.166 58.000 0.012 0.000 1.280 23 F CB 0.475 39.481 39.000 0.011 0.000 1.060 23 F HN 0.005 nan 8.300 nan 0.000 0.608 24 G N -0.222 108.674 108.800 0.161 0.000 2.356 24 G HA2 0.330 4.288 3.960 -0.003 0.000 0.266 24 G HA3 0.330 4.288 3.960 -0.003 0.000 0.266 24 G C 0.301 175.251 174.900 0.083 0.000 1.312 24 G CA -0.011 45.154 45.100 0.108 0.000 0.922 24 G HN 0.103 nan 8.290 nan 0.000 0.480 25 K N -0.783 119.658 120.400 0.068 0.000 2.102 25 K HA 0.567 4.885 4.320 -0.003 0.000 0.208 25 K C 2.487 179.120 176.600 0.056 0.000 1.027 25 K CA 1.773 58.092 56.287 0.053 0.000 0.958 25 K CB -1.002 31.523 32.500 0.041 0.000 0.819 25 K HN 2.012 nan 8.250 nan 0.000 0.453 26 G N 1.300 110.131 108.800 0.052 0.000 3.028 26 G HA2 0.087 4.045 3.960 -0.003 0.000 0.205 26 G HA3 0.087 4.045 3.960 -0.003 0.000 0.205 26 G C 1.355 176.287 174.900 0.052 0.000 1.182 26 G CA 0.813 45.941 45.100 0.046 0.000 0.860 26 G HN 0.444 nan 8.290 nan 0.000 0.507 27 S N -0.678 115.064 115.700 0.071 0.000 2.349 27 S HA -0.040 4.428 4.470 -0.003 0.000 0.216 27 S C 1.008 175.644 174.600 0.060 0.000 1.033 27 S CA 0.541 58.786 58.200 0.075 0.000 1.021 27 S CB 0.016 63.294 63.200 0.130 0.000 0.968 27 S HN 0.116 nan 8.310 nan 0.000 0.426 28 V N 2.523 122.478 119.914 0.067 0.000 2.398 28 V HA 0.536 4.655 4.120 -0.003 0.000 0.286 28 V C -0.454 175.672 176.094 0.054 0.000 1.026 28 V CA -0.047 62.289 62.300 0.059 0.000 0.868 28 V CB 1.070 32.931 31.823 0.062 0.000 0.982 28 V HN 0.362 nan 8.190 nan 0.000 0.443 29 M N 4.856 124.489 119.600 0.054 0.000 2.484 29 M HA 0.587 5.066 4.480 -0.003 0.000 0.289 29 M C -0.818 175.516 176.300 0.056 0.000 1.206 29 M CA -0.677 54.654 55.300 0.052 0.000 0.892 29 M CB 3.241 35.872 32.600 0.052 0.000 1.712 29 M HN 0.406 nan 8.290 nan 0.000 0.462 30 R N 2.447 122.977 120.500 0.050 0.000 2.239 30 R HA 0.388 4.726 4.340 -0.003 0.000 0.332 30 R C 0.615 176.949 176.300 0.055 0.000 0.988 30 R CA -0.380 55.750 56.100 0.049 0.000 0.859 30 R CB 0.726 31.049 30.300 0.039 0.000 1.148 30 R HN 0.780 nan 8.270 nan 0.000 0.482 31 L N 1.487 122.753 121.223 0.071 0.000 2.502 31 L HA -0.295 4.043 4.340 -0.003 0.000 0.224 31 L C 2.020 178.929 176.870 0.065 0.000 1.131 31 L CA 1.664 56.555 54.840 0.085 0.000 0.789 31 L CB -0.554 41.566 42.059 0.102 0.000 0.907 31 L HN 0.821 nan 8.230 nan 0.000 0.445 32 G N -1.228 107.602 108.800 0.050 0.000 2.411 32 G HA2 -0.069 3.889 3.960 -0.003 0.000 0.213 32 G HA3 -0.069 3.889 3.960 -0.003 0.000 0.213 32 G C 0.652 175.576 174.900 0.040 0.000 1.166 32 G CA -0.289 44.836 45.100 0.042 0.000 0.802 32 G HN 0.246 nan 8.290 nan 0.000 0.533 33 E N 0.738 120.961 120.200 0.039 0.000 2.739 33 E HA -0.074 4.274 4.350 -0.003 0.000 0.278 33 E C 0.658 177.279 176.600 0.034 0.000 0.978 33 E CA 0.542 56.963 56.400 0.035 0.000 0.978 33 E CB 0.469 30.190 29.700 0.034 0.000 0.982 33 E HN 0.352 nan 8.360 nan 0.000 0.469 34 E N 0.592 120.810 120.200 0.031 0.000 2.498 34 E HA 0.026 4.374 4.350 -0.003 0.000 0.203 34 E C 0.241 176.857 176.600 0.026 0.000 1.013 34 E CA -0.337 56.081 56.400 0.030 0.000 0.927 34 E CB 0.461 30.178 29.700 0.029 0.000 1.012 34 E HN 0.310 nan 8.360 nan 0.000 0.482 35 V N 2.545 122.475 119.914 0.025 0.000 3.182 35 V HA -0.271 3.847 4.120 -0.003 0.000 0.271 35 V C 0.839 176.944 176.094 0.020 0.000 1.563 35 V CA 1.801 64.114 62.300 0.023 0.000 1.521 35 V CB -1.040 30.797 31.823 0.025 0.000 0.820 35 V HN 0.629 nan 8.190 nan 0.000 0.434 36 R N 4.253 124.764 120.500 0.018 0.000 2.995 36 R HA -0.227 4.112 4.340 -0.003 0.000 0.716 36 R C 0.391 176.698 176.300 0.013 0.000 0.386 36 R CA 2.074 58.183 56.100 0.015 0.000 2.177 36 R CB -0.855 29.453 30.300 0.015 0.000 0.643 36 R HN 1.220 nan 8.270 nan 0.000 0.684 37 Q N -0.266 119.540 119.800 0.010 0.000 3.345 37 Q HA 0.288 4.626 4.340 -0.003 0.000 0.204 37 Q C -2.627 173.376 176.000 0.005 0.000 0.847 37 Q CA -1.440 54.367 55.803 0.007 0.000 0.780 37 Q CB 1.849 30.590 28.738 0.005 0.000 1.426 37 Q HN 0.694 nan 8.270 nan 0.000 0.460 38 P HA 0.018 nan 4.420 nan 0.000 0.264 38 P C 0.559 177.860 177.300 0.001 0.000 1.229 38 P CA -0.249 62.854 63.100 0.005 0.000 0.780 38 P CB 0.328 32.032 31.700 0.006 0.000 0.808 39 I N -0.074 120.496 120.570 0.000 0.000 3.229 39 I HA -0.149 4.019 4.170 -0.003 0.000 0.296 39 I C 0.031 176.145 176.117 -0.005 0.000 1.297 39 I CA 0.528 61.826 61.300 -0.003 0.000 1.367 39 I CB -1.727 36.272 38.000 -0.002 0.000 1.068 39 I HN -0.046 nan 8.210 nan 0.000 0.550 40 S N 0.100 115.798 115.700 -0.004 0.000 2.472 40 S HA 0.836 5.304 4.470 -0.003 0.000 0.303 40 S C -0.405 174.190 174.600 -0.008 0.000 1.099 40 S CA -0.594 57.603 58.200 -0.006 0.000 1.077 40 S CB 2.404 65.602 63.200 -0.004 0.000 1.031 40 S HN 0.327 nan 8.310 nan 0.000 0.487 41 V N 4.461 124.367 119.914 -0.012 0.000 2.827 41 V HA 0.283 4.401 4.120 -0.003 0.000 0.250 41 V C -2.046 174.036 176.094 -0.020 0.000 1.755 41 V CA -0.534 61.757 62.300 -0.015 0.000 0.888 41 V CB 0.966 32.780 31.823 -0.016 0.000 1.303 41 V HN 0.892 nan 8.190 nan 0.000 0.470 42 I N 8.056 128.613 120.570 -0.022 0.000 2.304 42 I HA 0.412 4.580 4.170 -0.003 0.000 0.291 42 I C -2.240 173.856 176.117 -0.034 0.000 1.018 42 I CA -1.956 59.328 61.300 -0.026 0.000 1.260 42 I CB 1.941 39.927 38.000 -0.023 0.000 1.390 42 I HN 0.454 nan 8.210 nan 0.000 0.475 43 P HA -0.014 nan 4.420 nan 0.000 0.268 43 P C 0.676 177.932 177.300 -0.073 0.000 1.208 43 P CA 0.159 63.221 63.100 -0.063 0.000 0.777 43 P CB 0.570 32.227 31.700 -0.072 0.000 0.875 44 T N -1.664 112.831 114.554 -0.100 0.000 3.069 44 T HA 0.307 4.656 4.350 -0.003 0.000 0.252 44 T C 1.351 175.901 174.700 -0.250 0.000 1.053 44 T CA 0.429 62.457 62.100 -0.120 0.000 0.964 44 T CB -0.502 68.309 68.868 -0.095 0.000 1.005 44 T HN 0.605 nan 8.240 nan 0.000 0.532 45 G N 1.035 109.673 108.800 -0.269 0.000 2.241 45 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.244 45 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.244 45 G C 0.306 174.965 174.900 -0.402 0.000 0.998 45 G CA 0.156 45.010 45.100 -0.411 0.000 0.621 45 G HN 0.964 nan 8.290 nan 0.000 0.519 46 S N 0.478 115.963 115.700 -0.358 0.000 2.474 46 S HA 0.535 5.004 4.470 -0.003 0.000 0.320 46 S C 1.450 175.964 174.600 -0.143 0.000 1.067 46 S CA 0.127 58.147 58.200 -0.300 0.000 1.127 46 S CB 0.601 63.560 63.200 -0.401 0.000 0.971 46 S HN 0.916 nan 8.310 nan 0.000 0.472 47 I N 5.432 125.923 120.570 -0.131 0.000 2.248 47 I HA -0.121 4.048 4.170 -0.003 0.000 0.248 47 I C 2.358 178.438 176.117 -0.062 0.000 1.107 47 I CA 1.991 63.228 61.300 -0.105 0.000 1.373 47 I CB -0.650 37.275 38.000 -0.125 0.000 1.055 47 I HN 0.713 nan 8.210 nan 0.000 0.418 48 S N -0.312 115.377 115.700 -0.018 0.000 2.370 48 S HA -0.186 4.282 4.470 -0.003 0.000 0.226 48 S C 1.992 176.637 174.600 0.075 0.000 1.033 48 S CA 1.820 60.046 58.200 0.042 0.000 1.011 48 S CB -0.597 62.676 63.200 0.122 0.000 0.852 48 S HN 0.497 nan 8.310 nan 0.000 0.457 49 L N 2.375 123.668 121.223 0.116 0.000 2.049 49 L HA 0.025 4.363 4.340 -0.003 0.000 0.203 49 L C 1.649 178.542 176.870 0.038 0.000 1.074 49 L CA 2.627 57.538 54.840 0.118 0.000 0.749 49 L CB -1.155 41.019 42.059 0.191 0.000 0.907 49 L HN 0.432 nan 8.230 nan 0.000 0.439 50 D N -0.783 119.616 120.400 -0.002 0.000 2.378 50 D HA -0.147 4.491 4.640 -0.003 0.000 0.222 50 D C 1.790 178.080 176.300 -0.017 0.000 0.980 50 D CA 1.164 55.153 54.000 -0.018 0.000 0.907 50 D CB -0.646 40.128 40.800 -0.043 0.000 0.899 50 D HN 0.384 nan 8.370 nan 0.000 0.527 51 V N -3.005 116.900 119.914 -0.015 0.000 3.174 51 V HA 0.362 4.480 4.120 -0.003 0.000 0.254 51 V C 2.157 178.257 176.094 0.010 0.000 1.120 51 V CA 0.569 62.861 62.300 -0.013 0.000 1.114 51 V CB -0.257 31.546 31.823 -0.033 0.000 0.756 51 V HN 0.197 nan 8.190 nan 0.000 0.467 52 A N 0.640 123.470 122.820 0.017 0.000 2.016 52 A HA 0.248 4.566 4.320 -0.003 0.000 0.217 52 A C 2.089 179.681 177.584 0.013 0.000 1.162 52 A CA 1.319 53.371 52.037 0.025 0.000 0.662 52 A CB -0.488 18.531 19.000 0.032 0.000 0.812 52 A HN 0.547 nan 8.150 nan 0.000 0.450 53 L N -1.208 120.019 121.223 0.006 0.000 2.478 53 L HA 0.107 4.445 4.340 -0.003 0.000 0.223 53 L C 1.832 178.700 176.870 -0.003 0.000 1.140 53 L CA 0.636 55.474 54.840 -0.003 0.000 0.842 53 L CB -0.314 41.742 42.059 -0.005 0.000 0.953 53 L HN 0.568 nan 8.230 nan 0.000 0.452 54 G N 1.282 110.085 108.800 0.004 0.000 2.162 54 G HA2 -0.317 3.642 3.960 -0.003 0.000 0.260 54 G HA3 -0.317 3.642 3.960 -0.003 0.000 0.260 54 G C 0.779 175.682 174.900 0.004 0.000 0.976 54 G CA 0.644 45.748 45.100 0.008 0.000 0.655 54 G HN 0.594 nan 8.290 nan 0.000 0.533 55 I N -5.165 115.403 120.570 -0.002 0.000 4.620 55 I HA 0.553 4.722 4.170 -0.003 0.000 0.347 55 I C 1.367 177.477 176.117 -0.012 0.000 1.302 55 I CA 0.356 61.653 61.300 -0.004 0.000 1.277 55 I CB 0.661 38.659 38.000 -0.003 0.000 1.566 55 I HN 1.238 nan 8.210 nan 0.000 0.547 56 G N 1.124 109.914 108.800 -0.017 0.000 2.157 56 G HA2 0.126 4.085 3.960 -0.003 0.000 0.239 56 G HA3 0.126 4.085 3.960 -0.003 0.000 0.239 56 G C 0.430 175.311 174.900 -0.032 0.000 0.982 56 G CA -0.111 44.972 45.100 -0.028 0.000 0.650 56 G HN 1.482 nan 8.290 nan 0.000 0.527 57 G N -1.513 107.272 108.800 -0.025 0.000 2.341 57 G HA2 0.479 4.438 3.960 -0.003 0.000 0.293 57 G HA3 0.479 4.438 3.960 -0.003 0.000 0.293 57 G C -0.652 174.237 174.900 -0.018 0.000 1.298 57 G CA -0.516 44.568 45.100 -0.027 0.000 0.868 57 G HN 0.930 nan 8.290 nan 0.000 0.540 58 L N 2.525 123.737 121.223 -0.018 0.000 2.410 58 L HA 0.305 4.644 4.340 -0.003 0.000 0.273 58 L C -1.430 175.433 176.870 -0.012 0.000 1.144 58 L CA -1.359 53.474 54.840 -0.013 0.000 0.863 58 L CB 0.818 42.868 42.059 -0.014 0.000 1.140 58 L HN 0.358 nan 8.230 nan 0.000 0.463 59 P HA 0.017 nan 4.420 nan 0.000 0.265 59 P C -0.969 176.328 177.300 -0.005 0.000 1.193 59 P CA -0.067 63.031 63.100 -0.003 0.000 0.765 59 P CB 0.548 32.250 31.700 0.004 0.000 0.823 60 R N 2.009 122.506 120.500 -0.006 0.000 2.221 60 R HA 0.478 4.816 4.340 -0.003 0.000 0.327 60 R C 0.979 177.277 176.300 -0.003 0.000 1.033 60 R CA 0.038 56.133 56.100 -0.008 0.000 0.887 60 R CB 0.412 30.706 30.300 -0.010 0.000 1.057 60 R HN 0.852 nan 8.270 nan 0.000 0.455 61 G N 2.603 111.400 108.800 -0.005 0.000 2.215 61 G HA2 -0.184 3.775 3.960 -0.003 0.000 0.198 61 G HA3 -0.184 3.775 3.960 -0.003 0.000 0.198 61 G C -0.314 174.594 174.900 0.013 0.000 1.047 61 G CA -0.628 44.473 45.100 0.001 0.000 0.747 61 G HN 0.448 nan 8.290 nan 0.000 0.495 62 R N -1.448 119.060 120.500 0.012 0.000 2.781 62 R HA 0.732 5.070 4.340 -0.003 0.000 0.269 62 R C -1.045 175.274 176.300 0.033 0.000 1.025 62 R CA -0.736 55.384 56.100 0.033 0.000 0.914 62 R CB 1.607 31.927 30.300 0.032 0.000 1.236 62 R HN 0.587 nan 8.270 nan 0.000 0.465 63 V N 3.160 123.118 119.914 0.074 0.000 2.357 63 V HA 0.498 4.616 4.120 -0.003 0.000 0.284 63 V C -0.256 175.912 176.094 0.123 0.000 1.018 63 V CA -0.568 61.793 62.300 0.102 0.000 0.841 63 V CB 0.918 32.862 31.823 0.202 0.000 0.991 63 V HN 0.519 nan 8.190 nan 0.000 0.437 64 I N 5.746 126.363 120.570 0.079 0.000 2.428 64 I HA 0.517 4.686 4.170 -0.003 0.000 0.296 64 I C 0.035 176.244 176.117 0.154 0.000 0.985 64 I CA -0.374 60.977 61.300 0.084 0.000 1.260 64 I CB 1.724 39.739 38.000 0.025 0.000 1.389 64 I HN 0.626 nan 8.210 nan 0.000 0.484 65 E N 6.572 126.864 120.200 0.154 0.000 2.191 65 E HA 0.475 4.824 4.350 -0.003 0.000 0.263 65 E C -1.317 175.372 176.600 0.149 0.000 0.881 65 E CA -0.567 55.953 56.400 0.200 0.000 0.757 65 E CB 1.504 31.326 29.700 0.203 0.000 1.147 65 E HN 0.494 nan 8.360 nan 0.000 0.414 66 I N 6.638 127.288 120.570 0.134 0.000 2.460 66 I HA 0.225 4.393 4.170 -0.003 0.000 0.277 66 I C -0.585 175.591 176.117 0.098 0.000 1.057 66 I CA -0.827 60.506 61.300 0.056 0.000 1.179 66 I CB -0.015 38.006 38.000 0.036 0.000 1.329 66 I HN 0.475 nan 8.210 nan 0.000 0.478 67 Y N 4.118 124.435 120.300 0.028 0.000 2.480 67 Y HA 0.971 5.520 4.550 -0.001 0.000 0.323 67 Y C 0.459 176.370 175.900 0.019 0.000 1.267 67 Y CA -1.184 56.928 58.100 0.020 0.000 1.336 67 Y CB 1.040 39.503 38.460 0.004 0.000 1.361 67 Y HN 0.527 nan 8.280 nan 0.000 0.518 68 G N 0.077 109.001 108.800 0.208 0.000 2.352 68 G HA2 0.316 4.275 3.960 -0.003 0.000 0.305 68 G HA3 0.316 4.275 3.960 -0.003 0.000 0.305 68 G C -3.503 171.452 174.900 0.090 0.000 1.537 68 G CA -1.391 43.768 45.100 0.098 0.000 0.959 68 G HN 0.515 nan 8.290 nan 0.000 0.668 69 P HA 0.203 nan 4.420 nan 0.000 0.271 69 P C 0.208 177.531 177.300 0.037 0.000 1.244 69 P CA 0.029 63.157 63.100 0.047 0.000 0.793 69 P CB 0.489 32.211 31.700 0.035 0.000 0.984 70 E N -0.019 120.198 120.200 0.029 0.000 2.371 70 E HA 0.125 4.473 4.350 -0.003 0.000 0.257 70 E C 0.197 176.809 176.600 0.018 0.000 1.134 70 E CA -0.073 56.341 56.400 0.024 0.000 0.919 70 E CB -0.004 29.706 29.700 0.017 0.000 1.025 70 E HN 0.314 nan 8.360 nan 0.000 0.438 71 S N -0.232 115.477 115.700 0.014 0.000 3.587 71 S HA -0.188 4.281 4.470 -0.003 0.000 0.337 71 S C 0.781 175.395 174.600 0.023 0.000 1.119 71 S CA 0.920 59.126 58.200 0.010 0.000 0.976 71 S CB -1.585 61.617 63.200 0.002 0.000 0.922 71 S HN 0.668 nan 8.310 nan 0.000 0.503 72 S N -1.003 114.717 115.700 0.033 0.000 2.512 72 S HA 0.526 4.994 4.470 -0.003 0.000 0.216 72 S C 1.551 176.195 174.600 0.073 0.000 1.006 72 S CA 0.678 58.901 58.200 0.038 0.000 0.915 72 S CB 0.964 64.177 63.200 0.021 0.000 0.824 72 S HN 1.911 nan 8.310 nan 0.000 0.497 73 G N 1.557 110.410 108.800 0.088 0.000 2.253 73 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.209 73 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.209 73 G C 0.801 175.781 174.900 0.134 0.000 0.997 73 G CA 0.221 45.405 45.100 0.140 0.000 0.640 73 G HN 0.398 nan 8.290 nan 0.000 0.496 74 K N 1.046 121.503 120.400 0.094 0.000 2.044 74 K HA -0.238 4.080 4.320 -0.003 0.000 0.224 74 K C 2.845 179.497 176.600 0.088 0.000 1.056 74 K CA 3.234 59.568 56.287 0.079 0.000 0.962 74 K CB -1.250 31.284 32.500 0.056 0.000 0.730 74 K HN 0.820 nan 8.250 nan 0.000 0.453 75 T N -2.062 112.546 114.554 0.090 0.000 2.708 75 T HA -0.165 4.183 4.350 -0.003 0.000 0.266 75 T C 2.017 176.796 174.700 0.132 0.000 1.037 75 T CA 1.967 64.130 62.100 0.105 0.000 1.146 75 T CB -1.158 67.785 68.868 0.125 0.000 0.865 75 T HN 0.196 nan 8.240 nan 0.000 0.435 76 T N 1.788 116.440 114.554 0.163 0.000 2.751 76 T HA -0.126 4.222 4.350 -0.003 0.000 0.268 76 T C 1.987 176.761 174.700 0.124 0.000 1.045 76 T CA 1.437 63.641 62.100 0.173 0.000 1.142 76 T CB -0.731 68.275 68.868 0.230 0.000 0.851 76 T HN 0.327 nan 8.240 nan 0.000 0.474 77 V N 1.349 121.353 119.914 0.149 0.000 2.239 77 V HA -0.082 4.037 4.120 -0.003 0.000 0.242 77 V C 2.848 179.007 176.094 0.108 0.000 1.038 77 V CA 1.534 63.917 62.300 0.139 0.000 1.002 77 V CB -1.414 30.475 31.823 0.110 0.000 0.641 77 V HN 0.517 nan 8.190 nan 0.000 0.449 78 A N 0.204 123.067 122.820 0.071 0.000 1.870 78 A HA -0.279 4.039 4.320 -0.003 0.000 0.219 78 A C 2.237 179.857 177.584 0.061 0.000 1.224 78 A CA 2.535 54.595 52.037 0.039 0.000 0.650 78 A CB -0.999 18.002 19.000 0.001 0.000 0.836 78 A HN 0.489 nan 8.150 nan 0.000 0.454 79 L N -1.526 119.745 121.223 0.080 0.000 2.064 79 L HA -0.324 4.014 4.340 -0.003 0.000 0.216 79 L C 2.766 179.632 176.870 -0.007 0.000 1.077 79 L CA 1.893 56.765 54.840 0.055 0.000 0.766 79 L CB -0.879 41.199 42.059 0.032 0.000 0.890 79 L HN 0.536 nan 8.230 nan 0.000 0.435 80 H N -0.522 118.538 119.070 -0.017 0.000 2.270 80 H HA -0.135 4.419 4.556 -0.003 0.000 0.299 80 H C 2.277 177.577 175.328 -0.047 0.000 1.077 80 H CA 1.538 57.550 56.048 -0.059 0.000 1.294 80 H CB -0.378 29.326 29.762 -0.097 0.000 1.371 80 H HN 0.381 nan 8.280 nan 0.000 0.491 81 A N 0.780 123.663 122.820 0.105 0.000 1.909 81 A HA -0.247 4.071 4.320 -0.003 0.000 0.221 81 A C 2.919 180.518 177.584 0.024 0.000 1.223 81 A CA 2.715 54.773 52.037 0.035 0.000 0.658 81 A CB -1.214 17.794 19.000 0.015 0.000 0.831 81 A HN 0.245 nan 8.150 nan 0.000 0.462 82 V N -0.433 119.500 119.914 0.031 0.000 2.233 82 V HA -0.276 3.843 4.120 -0.003 0.000 0.247 82 V C 3.066 179.172 176.094 0.019 0.000 1.050 82 V CA 2.277 64.593 62.300 0.027 0.000 1.010 82 V CB -1.519 30.336 31.823 0.054 0.000 0.637 82 V HN 0.739 nan 8.190 nan 0.000 0.444 83 A N 0.454 123.287 122.820 0.022 0.000 1.929 83 A HA -0.351 3.967 4.320 -0.003 0.000 0.221 83 A C 2.033 179.622 177.584 0.008 0.000 1.211 83 A CA 2.659 54.704 52.037 0.013 0.000 0.657 83 A CB -0.821 18.202 19.000 0.037 0.000 0.827 83 A HN 0.683 nan 8.150 nan 0.000 0.462 84 N N -0.193 118.513 118.700 0.010 0.000 2.093 84 N HA -0.025 4.713 4.740 -0.003 0.000 0.191 84 N C 1.923 177.426 175.510 -0.012 0.000 1.062 84 N CA 1.459 54.503 53.050 -0.009 0.000 0.854 84 N CB -0.978 37.496 38.487 -0.021 0.000 1.043 84 N HN 0.429 nan 8.380 nan 0.000 0.438 85 A N 0.942 123.755 122.820 -0.011 0.000 2.266 85 A HA -0.232 4.087 4.320 -0.003 0.000 0.219 85 A C 2.030 179.608 177.584 -0.010 0.000 1.178 85 A CA 1.599 53.629 52.037 -0.012 0.000 0.678 85 A CB -0.615 18.377 19.000 -0.013 0.000 0.789 85 A HN 0.541 nan 8.150 nan 0.000 0.486 86 Q N -1.659 118.137 119.800 -0.007 0.000 2.390 86 Q HA 0.291 4.630 4.340 -0.003 0.000 0.216 86 Q C 1.707 177.701 176.000 -0.011 0.000 0.916 86 Q CA 0.624 56.423 55.803 -0.007 0.000 0.911 86 Q CB 0.005 28.741 28.738 -0.003 0.000 1.035 86 Q HN 0.540 nan 8.270 nan 0.000 0.541 87 A N -0.030 122.783 122.820 -0.012 0.000 2.276 87 A HA 0.404 4.722 4.320 -0.003 0.000 0.212 87 A C 0.997 178.571 177.584 -0.017 0.000 1.230 87 A CA 0.712 52.739 52.037 -0.016 0.000 0.844 87 A CB -0.065 18.924 19.000 -0.018 0.000 0.860 87 A HN 0.324 nan 8.150 nan 0.000 0.486 88 A N -1.624 121.187 122.820 -0.015 0.000 2.674 88 A HA 0.505 4.824 4.320 -0.003 0.000 0.286 88 A C 1.247 178.823 177.584 -0.013 0.000 0.980 88 A CA 0.551 52.579 52.037 -0.016 0.000 1.028 88 A CB -0.821 18.169 19.000 -0.017 0.000 1.199 88 A HN 1.693 nan 8.150 nan 0.000 0.499 89 G N -0.857 107.936 108.800 -0.012 0.000 2.155 89 G HA2 -0.042 3.916 3.960 -0.003 0.000 0.257 89 G HA3 -0.042 3.916 3.960 -0.003 0.000 0.257 89 G C 0.727 175.621 174.900 -0.009 0.000 0.983 89 G CA 0.478 45.572 45.100 -0.010 0.000 0.676 89 G HN 1.586 nan 8.290 nan 0.000 0.528 90 G N -0.905 107.890 108.800 -0.009 0.000 2.462 90 G HA2 0.649 4.608 3.960 -0.003 0.000 0.319 90 G HA3 0.649 4.608 3.960 -0.003 0.000 0.319 90 G C -0.140 174.756 174.900 -0.006 0.000 1.171 90 G CA -1.008 44.087 45.100 -0.008 0.000 0.920 90 G HN 0.574 nan 8.290 nan 0.000 0.499 91 I N 1.391 121.957 120.570 -0.005 0.000 2.328 91 I HA 0.428 4.596 4.170 -0.003 0.000 0.287 91 I C 0.465 176.583 176.117 0.001 0.000 1.012 91 I CA -0.543 60.756 61.300 -0.002 0.000 1.195 91 I CB 1.578 39.576 38.000 -0.002 0.000 1.350 91 I HN 0.475 nan 8.210 nan 0.000 0.464 92 A N 5.593 128.418 122.820 0.009 0.000 2.292 92 A HA 0.870 5.188 4.320 -0.003 0.000 0.319 92 A C -0.266 177.342 177.584 0.039 0.000 1.206 92 A CA -0.449 51.600 52.037 0.019 0.000 0.835 92 A CB 1.061 20.079 19.000 0.029 0.000 1.164 92 A HN 0.774 nan 8.150 nan 0.000 0.505 93 A N 1.788 124.632 122.820 0.040 0.000 2.331 93 A HA 0.699 5.018 4.320 -0.003 0.000 0.320 93 A C -1.246 176.406 177.584 0.113 0.000 1.138 93 A CA -0.361 51.716 52.037 0.067 0.000 0.790 93 A CB 0.592 19.611 19.000 0.031 0.000 1.206 93 A HN 1.159 nan 8.150 nan 0.000 0.470 94 F N 3.527 123.466 119.950 -0.018 0.000 2.403 94 F HA 0.596 5.121 4.527 -0.003 0.000 0.355 94 F C -0.928 174.874 175.800 0.003 0.000 1.119 94 F CA -1.396 56.597 58.000 -0.011 0.000 1.007 94 F CB 1.086 40.084 39.000 -0.003 0.000 1.194 94 F HN 0.354 nan 8.300 nan 0.000 0.443 95 I N 5.373 126.020 120.570 0.128 0.000 2.256 95 I HA 0.119 4.288 4.170 -0.003 0.000 0.294 95 I C -0.179 176.054 176.117 0.193 0.000 1.127 95 I CA -0.267 61.120 61.300 0.144 0.000 1.247 95 I CB -0.016 38.012 38.000 0.047 0.000 1.460 95 I HN 0.433 nan 8.210 nan 0.000 0.511 96 D N 4.715 125.346 120.400 0.385 0.000 2.351 96 D HA 0.516 5.154 4.640 -0.003 0.000 0.251 96 D C 0.589 177.058 176.300 0.281 0.000 1.137 96 D CA 0.047 54.294 54.000 0.412 0.000 0.879 96 D CB 1.207 42.253 40.800 0.410 0.000 1.181 96 D HN 0.567 nan 8.370 nan 0.000 0.448 97 A N 3.815 126.751 122.820 0.194 0.000 2.653 97 A HA 0.116 4.434 4.320 -0.003 0.000 0.248 97 A C 1.290 178.798 177.584 -0.127 0.000 1.211 97 A CA -0.312 51.758 52.037 0.055 0.000 0.991 97 A CB 0.295 19.320 19.000 0.040 0.000 1.252 97 A HN 0.503 nan 8.150 nan 0.000 0.593 98 E N 0.063 120.262 120.200 -0.000 0.000 2.340 98 E HA 0.077 4.425 4.350 -0.003 0.000 0.198 98 E C -0.638 175.968 176.600 0.010 0.000 0.961 98 E CA 0.318 56.692 56.400 -0.043 0.000 0.905 98 E CB -0.276 29.460 29.700 0.060 0.000 0.884 98 E HN 0.767 nan 8.360 nan 0.000 0.491 99 H N -0.459 118.658 119.070 0.078 0.000 2.750 99 H HA -0.173 4.382 4.556 -0.001 0.000 0.327 99 H C -0.030 175.315 175.328 0.028 0.000 1.199 99 H CA 0.126 56.199 56.048 0.041 0.000 1.149 99 H CB -1.262 28.517 29.762 0.028 0.000 1.543 99 H HN 0.190 nan 8.280 nan 0.000 0.427 100 A N 1.165 124.071 122.820 0.143 0.000 2.816 100 A HA 0.312 4.630 4.320 -0.003 0.000 0.208 100 A C -0.335 177.279 177.584 0.050 0.000 0.896 100 A CA -0.546 51.537 52.037 0.077 0.000 1.183 100 A CB 0.498 19.537 19.000 0.065 0.000 1.249 100 A HN 0.193 nan 8.150 nan 0.000 0.484 101 L N 0.941 122.171 121.223 0.011 0.000 2.276 101 L HA 0.559 4.897 4.340 -0.003 0.000 0.286 101 L C -0.537 176.299 176.870 -0.056 0.000 1.061 101 L CA -0.029 54.779 54.840 -0.053 0.000 0.807 101 L CB 1.036 42.926 42.059 -0.282 0.000 1.177 101 L HN 0.300 nan 8.230 nan 0.000 0.429 102 D N 5.868 126.257 120.400 -0.017 0.000 2.233 102 D HA 0.297 4.936 4.640 -0.003 0.000 0.240 102 D C -2.150 174.163 176.300 0.023 0.000 1.074 102 D CA -1.726 52.275 54.000 0.002 0.000 0.838 102 D CB 2.382 43.191 40.800 0.014 0.000 1.124 102 D HN 0.375 nan 8.370 nan 0.000 0.475 103 P HA -0.032 nan 4.420 nan 0.000 0.212 103 P C 0.658 177.960 177.300 0.004 0.000 1.180 103 P CA 0.903 63.988 63.100 -0.025 0.000 0.902 103 P CB 0.308 31.981 31.700 -0.044 0.000 0.778 104 E N -2.084 118.125 120.200 0.015 0.000 2.455 104 E HA -0.219 4.129 4.350 -0.003 0.000 0.202 104 E C 1.524 178.152 176.600 0.047 0.000 1.045 104 E CA 0.550 56.960 56.400 0.016 0.000 0.872 104 E CB -0.405 29.304 29.700 0.016 0.000 0.792 104 E HN 0.371 nan 8.360 nan 0.000 0.542 105 Y N 0.793 121.062 120.300 -0.051 0.000 2.201 105 Y HA 0.026 4.575 4.550 -0.002 0.000 0.292 105 Y C 2.291 178.148 175.900 -0.073 0.000 1.119 105 Y CA 1.076 59.144 58.100 -0.054 0.000 1.127 105 Y CB -0.574 37.858 38.460 -0.047 0.000 1.019 105 Y HN -0.034 nan 8.280 nan 0.000 0.514 106 A N 1.073 123.875 122.820 -0.030 0.000 1.892 106 A HA -0.264 4.054 4.320 -0.003 0.000 0.218 106 A C 2.339 179.832 177.584 -0.153 0.000 1.188 106 A CA 3.216 55.178 52.037 -0.125 0.000 0.631 106 A CB -1.511 17.462 19.000 -0.046 0.000 0.822 106 A HN 0.495 nan 8.150 nan 0.000 0.447 107 K N 0.204 120.546 120.400 -0.097 0.000 2.113 107 K HA -0.193 4.125 4.320 -0.003 0.000 0.208 107 K C 1.898 178.432 176.600 -0.110 0.000 1.047 107 K CA 2.166 58.402 56.287 -0.085 0.000 0.928 107 K CB -0.829 31.638 32.500 -0.055 0.000 0.716 107 K HN 0.697 nan 8.250 nan 0.000 0.446 108 K N -0.361 119.948 120.400 -0.151 0.000 2.486 108 K HA 0.227 4.545 4.320 -0.003 0.000 0.194 108 K C 1.513 177.985 176.600 -0.213 0.000 1.033 108 K CA 0.579 56.768 56.287 -0.164 0.000 1.004 108 K CB 0.099 32.502 32.500 -0.162 0.000 0.798 108 K HN 0.328 nan 8.250 nan 0.000 0.495 109 L N -0.846 120.209 121.223 -0.280 0.000 2.640 109 L HA 0.181 4.520 4.340 -0.003 0.000 0.230 109 L C 1.098 177.887 176.870 -0.136 0.000 1.123 109 L CA 0.174 54.834 54.840 -0.301 0.000 0.900 109 L CB 0.579 42.276 42.059 -0.604 0.000 1.146 109 L HN 0.391 nan 8.230 nan 0.000 0.484 110 G N -0.307 108.430 108.800 -0.105 0.000 2.218 110 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.216 110 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.216 110 G C 0.272 175.143 174.900 -0.049 0.000 0.994 110 G CA -0.151 44.916 45.100 -0.055 0.000 0.637 110 G HN 0.015 nan 8.290 nan 0.000 0.505 111 V N 1.385 121.259 119.914 -0.066 0.000 2.740 111 V HA 0.375 4.493 4.120 -0.003 0.000 0.303 111 V C 0.768 176.837 176.094 -0.042 0.000 1.054 111 V CA 0.971 63.244 62.300 -0.044 0.000 1.106 111 V CB 1.607 33.404 31.823 -0.043 0.000 0.957 111 V HN 0.358 nan 8.190 nan 0.000 0.486 112 D N 2.509 122.891 120.400 -0.029 0.000 2.943 112 D HA 0.139 4.777 4.640 -0.003 0.000 0.249 112 D C 1.628 177.911 176.300 -0.030 0.000 1.231 112 D CA 0.472 54.455 54.000 -0.029 0.000 0.979 112 D CB 0.211 40.998 40.800 -0.022 0.000 1.053 112 D HN 0.804 nan 8.370 nan 0.000 0.504 113 T N -1.054 113.476 114.554 -0.039 0.000 2.634 113 T HA -0.397 3.951 4.350 -0.003 0.000 0.256 113 T C 1.472 176.147 174.700 -0.040 0.000 1.131 113 T CA 1.828 63.900 62.100 -0.048 0.000 1.149 113 T CB -0.422 68.412 68.868 -0.057 0.000 0.849 113 T HN 0.278 nan 8.240 nan 0.000 0.457 114 D N 2.082 122.461 120.400 -0.034 0.000 2.158 114 D HA -0.085 4.554 4.640 -0.003 0.000 0.197 114 D C 1.969 178.256 176.300 -0.023 0.000 0.995 114 D CA 1.903 55.886 54.000 -0.029 0.000 0.846 114 D CB -0.428 40.357 40.800 -0.025 0.000 0.941 114 D HN 0.748 nan 8.370 nan 0.000 0.456 115 S N 0.021 115.709 115.700 -0.019 0.000 2.519 115 S HA 0.306 4.774 4.470 -0.003 0.000 0.245 115 S C 0.173 174.768 174.600 -0.009 0.000 1.152 115 S CA -0.643 57.549 58.200 -0.013 0.000 1.175 115 S CB -0.258 62.935 63.200 -0.012 0.000 0.829 115 S HN 0.153 nan 8.310 nan 0.000 0.472 116 L N 1.550 122.766 121.223 -0.012 0.000 2.333 116 L HA 0.577 4.916 4.340 -0.003 0.000 0.280 116 L C -1.110 175.761 176.870 0.002 0.000 1.004 116 L CA -1.168 53.671 54.840 -0.001 0.000 0.820 116 L CB 1.535 43.584 42.059 -0.015 0.000 1.247 116 L HN 0.321 nan 8.230 nan 0.000 0.416 117 L N 6.045 127.283 121.223 0.024 0.000 2.283 117 L HA 0.360 4.699 4.340 -0.003 0.000 0.287 117 L C -0.542 176.360 176.870 0.053 0.000 1.073 117 L CA -0.432 54.425 54.840 0.029 0.000 0.822 117 L CB 1.305 43.384 42.059 0.032 0.000 1.186 117 L HN 0.356 nan 8.230 nan 0.000 0.436 118 V N 2.774 122.703 119.914 0.024 0.000 2.459 118 V HA 0.453 4.572 4.120 -0.003 0.000 0.295 118 V C 0.011 176.131 176.094 0.044 0.000 1.029 118 V CA -0.309 62.010 62.300 0.033 0.000 0.874 118 V CB 1.882 33.671 31.823 -0.057 0.000 0.985 118 V HN 0.775 nan 8.190 nan 0.000 0.438 119 S N 3.667 119.421 115.700 0.090 0.000 2.542 119 S HA 0.600 5.068 4.470 -0.003 0.000 0.293 119 S C -0.905 173.754 174.600 0.099 0.000 1.089 119 S CA -0.613 57.630 58.200 0.073 0.000 0.961 119 S CB 1.844 65.088 63.200 0.073 0.000 1.062 119 S HN 0.764 nan 8.310 nan 0.000 0.483 120 Q N 2.875 122.718 119.800 0.072 0.000 3.064 120 Q HA 0.317 4.655 4.340 -0.003 0.000 0.258 120 Q C -2.534 173.535 176.000 0.115 0.000 0.972 120 Q CA -1.591 54.277 55.803 0.107 0.000 0.761 120 Q CB 1.242 29.977 28.738 -0.004 0.000 1.281 120 Q HN 0.459 nan 8.270 nan 0.000 0.455 121 P HA -0.119 nan 4.420 nan 0.000 0.270 121 P C -0.013 177.349 177.300 0.103 0.000 1.216 121 P CA 0.336 63.492 63.100 0.092 0.000 0.788 121 P CB 0.889 32.641 31.700 0.086 0.000 0.883 122 D N -1.334 119.110 120.400 0.073 0.000 2.615 122 D HA 0.006 4.644 4.640 -0.003 0.000 0.259 122 D C 0.833 177.163 176.300 0.050 0.000 0.999 122 D CA 1.086 55.126 54.000 0.067 0.000 0.938 122 D CB -0.252 40.578 40.800 0.049 0.000 1.121 122 D HN 0.476 nan 8.370 nan 0.000 0.487 123 T N -2.393 112.185 114.554 0.041 0.000 2.910 123 T HA 0.538 4.886 4.350 -0.003 0.000 0.279 123 T C 1.257 175.976 174.700 0.032 0.000 0.989 123 T CA -0.386 61.732 62.100 0.030 0.000 0.968 123 T CB 1.844 70.726 68.868 0.023 0.000 1.135 123 T HN -0.030 nan 8.240 nan 0.000 0.562 124 G N -0.965 107.849 108.800 0.023 0.000 2.744 124 G HA2 0.091 4.050 3.960 -0.003 0.000 0.211 124 G HA3 0.091 4.050 3.960 -0.003 0.000 0.211 124 G C 1.079 175.993 174.900 0.024 0.000 1.146 124 G CA -0.104 45.010 45.100 0.023 0.000 0.787 124 G HN 0.808 nan 8.290 nan 0.000 0.534 125 E N -0.161 120.051 120.200 0.020 0.000 2.230 125 E HA -0.059 4.290 4.350 -0.003 0.000 0.192 125 E C 2.228 178.842 176.600 0.023 0.000 0.987 125 E CA 0.439 56.850 56.400 0.018 0.000 0.841 125 E CB 0.053 29.761 29.700 0.013 0.000 0.783 125 E HN 0.516 nan 8.360 nan 0.000 0.481 126 Q N 0.742 120.559 119.800 0.027 0.000 2.123 126 Q HA -0.048 4.290 4.340 -0.003 0.000 0.196 126 Q C 2.197 178.219 176.000 0.038 0.000 0.958 126 Q CA 0.967 56.788 55.803 0.030 0.000 0.841 126 Q CB -0.045 28.712 28.738 0.032 0.000 0.915 126 Q HN 0.201 nan 8.270 nan 0.000 0.455 127 A N 1.203 124.051 122.820 0.046 0.000 1.917 127 A HA -0.181 4.138 4.320 -0.003 0.000 0.219 127 A C 2.021 179.641 177.584 0.060 0.000 1.182 127 A CA 1.328 53.400 52.037 0.058 0.000 0.633 127 A CB -0.783 18.258 19.000 0.068 0.000 0.819 127 A HN 0.465 nan 8.150 nan 0.000 0.448 128 L N -0.863 120.394 121.223 0.057 0.000 2.275 128 L HA -0.118 4.220 4.340 -0.003 0.000 0.215 128 L C 2.535 179.431 176.870 0.042 0.000 1.119 128 L CA 0.801 55.678 54.840 0.062 0.000 0.790 128 L CB -0.443 41.645 42.059 0.047 0.000 0.919 128 L HN 0.364 nan 8.230 nan 0.000 0.443 129 E N 0.649 120.868 120.200 0.032 0.000 2.021 129 E HA -0.148 4.200 4.350 -0.003 0.000 0.189 129 E C 2.220 178.833 176.600 0.023 0.000 0.980 129 E CA 1.390 57.804 56.400 0.023 0.000 0.803 129 E CB -0.253 29.459 29.700 0.020 0.000 0.766 129 E HN 0.592 nan 8.360 nan 0.000 0.449 130 I N -0.997 119.589 120.570 0.026 0.000 2.530 130 I HA -0.129 4.039 4.170 -0.003 0.000 0.257 130 I C 2.119 178.249 176.117 0.021 0.000 1.179 130 I CA 1.590 62.904 61.300 0.024 0.000 1.440 130 I CB -0.128 37.889 38.000 0.029 0.000 1.087 130 I HN -0.103 nan 8.210 nan 0.000 0.440 131 A N 0.656 123.492 122.820 0.026 0.000 1.975 131 A HA -0.160 4.158 4.320 -0.003 0.000 0.215 131 A C 2.186 179.775 177.584 0.010 0.000 1.170 131 A CA 1.422 53.468 52.037 0.016 0.000 0.656 131 A CB -0.646 18.370 19.000 0.028 0.000 0.821 131 A HN 0.600 nan 8.150 nan 0.000 0.449 132 D N 0.490 120.900 120.400 0.017 0.000 2.137 132 D HA -0.132 4.506 4.640 -0.003 0.000 0.202 132 D C 2.076 178.378 176.300 0.004 0.000 0.970 132 D CA 1.764 55.770 54.000 0.010 0.000 0.837 132 D CB -0.123 40.684 40.800 0.011 0.000 0.981 132 D HN 0.585 nan 8.370 nan 0.000 0.475 133 M N -0.673 118.931 119.600 0.007 0.000 2.419 133 M HA 0.032 4.511 4.480 -0.003 0.000 0.264 133 M C 2.016 178.318 176.300 0.003 0.000 1.082 133 M CA 0.684 55.987 55.300 0.005 0.000 1.119 133 M CB -0.116 32.488 32.600 0.007 0.000 1.398 133 M HN -0.076 nan 8.290 nan 0.000 0.453 134 L N 0.669 121.895 121.223 0.004 0.000 2.179 134 L HA 0.067 4.406 4.340 -0.003 0.000 0.208 134 L C 2.253 179.120 176.870 -0.004 0.000 1.096 134 L CA 1.007 55.849 54.840 0.002 0.000 0.779 134 L CB -0.229 41.833 42.059 0.005 0.000 0.922 134 L HN 0.282 nan 8.230 nan 0.000 0.443 135 V N -0.663 119.246 119.914 -0.008 0.000 3.217 135 V HA -0.093 4.026 4.120 -0.003 0.000 0.264 135 V C 2.323 178.411 176.094 -0.009 0.000 1.135 135 V CA 1.014 63.306 62.300 -0.014 0.000 1.142 135 V CB -0.582 31.229 31.823 -0.020 0.000 0.754 135 V HN 0.495 nan 8.190 nan 0.000 0.484 136 R N 0.296 120.793 120.500 -0.005 0.000 2.246 136 R HA 0.037 4.375 4.340 -0.003 0.000 0.199 136 R C 2.249 178.547 176.300 -0.003 0.000 0.984 136 R CA 1.050 57.148 56.100 -0.003 0.000 1.015 136 R CB -0.194 30.105 30.300 -0.002 0.000 0.930 136 R HN 0.704 nan 8.270 nan 0.000 0.475 137 S N -0.318 115.380 115.700 -0.003 0.000 2.555 137 S HA 0.026 4.495 4.470 -0.003 0.000 0.230 137 S C 1.652 176.250 174.600 -0.003 0.000 0.978 137 S CA 0.521 58.719 58.200 -0.002 0.000 0.934 137 S CB 0.116 63.315 63.200 -0.001 0.000 0.766 137 S HN 0.476 nan 8.310 nan 0.000 0.533 138 G N 1.067 109.865 108.800 -0.005 0.000 2.205 138 G HA2 -0.366 3.593 3.960 -0.003 0.000 0.269 138 G HA3 -0.366 3.593 3.960 -0.003 0.000 0.269 138 G C 1.096 175.993 174.900 -0.006 0.000 0.977 138 G CA 0.426 45.523 45.100 -0.005 0.000 0.652 138 G HN 1.227 nan 8.290 nan 0.000 0.539 139 A N -0.175 122.642 122.820 -0.005 0.000 1.930 139 A HA 0.430 4.748 4.320 -0.003 0.000 0.217 139 A C 1.514 179.094 177.584 -0.006 0.000 1.175 139 A CA 1.250 53.284 52.037 -0.005 0.000 0.627 139 A CB -0.086 18.912 19.000 -0.003 0.000 0.815 139 A HN 0.515 nan 8.150 nan 0.000 0.443 140 L N -0.273 120.945 121.223 -0.008 0.000 2.472 140 L HA 0.226 4.565 4.340 -0.003 0.000 0.260 140 L C 0.305 177.166 176.870 -0.015 0.000 1.209 140 L CA 0.645 55.478 54.840 -0.012 0.000 0.817 140 L CB 0.316 42.365 42.059 -0.016 0.000 1.106 140 L HN 0.332 nan 8.230 nan 0.000 0.479 141 D N -0.252 120.137 120.400 -0.017 0.000 2.680 141 D HA 0.211 4.849 4.640 -0.003 0.000 0.295 141 D C -0.355 175.928 176.300 -0.028 0.000 1.097 141 D CA 0.086 54.074 54.000 -0.019 0.000 0.952 141 D CB 0.861 41.652 40.800 -0.015 0.000 1.491 141 D HN 0.261 nan 8.370 nan 0.000 0.486 142 I N 0.973 121.525 120.570 -0.030 0.000 2.569 142 I HA 0.473 4.642 4.170 -0.003 0.000 0.290 142 I C -1.972 174.111 176.117 -0.057 0.000 1.088 142 I CA -0.946 60.326 61.300 -0.046 0.000 1.047 142 I CB 1.878 39.857 38.000 -0.035 0.000 1.237 142 I HN -0.065 nan 8.210 nan 0.000 0.421 143 I N 7.545 128.055 120.570 -0.101 0.000 2.608 143 I HA 0.729 4.897 4.170 -0.003 0.000 0.295 143 I C -1.837 174.147 176.117 -0.222 0.000 1.049 143 I CA -0.818 60.407 61.300 -0.125 0.000 1.063 143 I CB 1.967 39.893 38.000 -0.123 0.000 1.248 143 I HN 0.456 nan 8.210 nan 0.000 0.424 144 V N 8.072 127.833 119.914 -0.255 0.000 2.686 144 V HA 0.540 4.659 4.120 -0.003 0.000 0.306 144 V C -1.314 174.519 176.094 -0.435 0.000 1.065 144 V CA -0.375 61.695 62.300 -0.384 0.000 0.894 144 V CB 1.957 33.549 31.823 -0.385 0.000 1.004 144 V HN 0.571 nan 8.190 nan 0.000 0.424 145 I N 6.060 126.394 120.570 -0.394 0.000 2.312 145 I HA 0.453 4.622 4.170 -0.003 0.000 0.290 145 I C 0.009 176.045 176.117 -0.135 0.000 1.008 145 I CA -0.035 61.155 61.300 -0.182 0.000 1.226 145 I CB 1.346 39.395 38.000 0.082 0.000 1.371 145 I HN 0.560 nan 8.210 nan 0.000 0.468 146 D N 5.426 125.718 120.400 -0.180 0.000 2.313 146 D HA 0.315 4.954 4.640 -0.003 0.000 0.239 146 D C -0.722 175.592 176.300 0.023 0.000 1.142 146 D CA 0.248 54.189 54.000 -0.098 0.000 0.847 146 D CB 0.704 41.462 40.800 -0.070 0.000 1.082 146 D HN 0.562 nan 8.370 nan 0.000 0.480 147 S N 2.208 117.936 115.700 0.047 0.000 3.898 147 S HA -0.113 4.355 4.470 -0.003 0.000 0.688 147 S C 1.144 175.775 174.600 0.051 0.000 0.563 147 S CA -0.133 58.096 58.200 0.048 0.000 1.414 147 S CB -1.266 61.951 63.200 0.027 0.000 0.798 147 S HN 0.409 nan 8.310 nan 0.000 0.944 148 V N 0.444 120.389 119.914 0.053 0.000 2.982 148 V HA -0.267 3.851 4.120 -0.003 0.000 0.265 148 V C 2.289 178.367 176.094 -0.027 0.000 1.122 148 V CA 2.434 64.725 62.300 -0.015 0.000 1.143 148 V CB -0.900 30.878 31.823 -0.075 0.000 0.726 148 V HN 0.985 nan 8.190 nan 0.000 0.507 149 A N -0.023 122.793 122.820 -0.006 0.000 1.924 149 A HA 0.335 4.653 4.320 -0.003 0.000 0.211 149 A C 2.042 179.619 177.584 -0.012 0.000 1.198 149 A CA 0.861 52.890 52.037 -0.013 0.000 0.657 149 A CB -0.354 18.642 19.000 -0.007 0.000 0.852 149 A HN 0.550 nan 8.150 nan 0.000 0.454 150 A N -0.578 122.238 122.820 -0.008 0.000 2.324 150 A HA 0.470 4.788 4.320 -0.003 0.000 0.240 150 A C 0.095 177.673 177.584 -0.010 0.000 1.347 150 A CA 0.120 52.145 52.037 -0.019 0.000 1.036 150 A CB -0.723 18.256 19.000 -0.035 0.000 0.917 150 A HN 0.249 nan 8.150 nan 0.000 0.519 151 L N 0.793 122.014 121.223 -0.003 0.000 2.935 151 L HA 0.198 4.536 4.340 -0.003 0.000 0.243 151 L C 0.304 177.173 176.870 -0.002 0.000 1.313 151 L CA -0.250 54.593 54.840 0.005 0.000 0.969 151 L CB 0.568 42.632 42.059 0.009 0.000 1.320 151 L HN 0.289 nan 8.230 nan 0.000 0.511 152 V N -1.084 118.828 119.914 -0.003 0.000 2.715 152 V HA 0.502 4.620 4.120 -0.003 0.000 0.299 152 V C -2.106 173.989 176.094 0.002 0.000 1.054 152 V CA -1.498 60.800 62.300 -0.003 0.000 1.077 152 V CB 0.390 32.210 31.823 -0.005 0.000 0.972 152 V HN 0.247 nan 8.190 nan 0.000 0.484 153 P HA 0.259 nan 4.420 nan 0.000 0.274 153 P C 0.732 178.037 177.300 0.007 0.000 1.264 153 P CA -0.223 62.879 63.100 0.004 0.000 0.795 153 P CB 0.472 32.173 31.700 0.002 0.000 1.064 154 R N 0.557 121.062 120.500 0.008 0.000 2.061 154 R HA 0.012 4.350 4.340 -0.003 0.000 0.230 154 R C 1.049 177.354 176.300 0.007 0.000 1.140 154 R CA 1.100 57.206 56.100 0.010 0.000 0.940 154 R CB -1.126 29.180 30.300 0.010 0.000 0.839 154 R HN 0.511 nan 8.270 nan 0.000 0.429 155 A N 1.557 124.380 122.820 0.006 0.000 2.521 155 A HA -0.095 4.223 4.320 -0.003 0.000 0.237 155 A C 0.478 178.064 177.584 0.003 0.000 1.087 155 A CA 0.122 52.162 52.037 0.004 0.000 0.777 155 A CB 0.065 19.067 19.000 0.003 0.000 1.035 155 A HN 0.542 nan 8.150 nan 0.000 0.510 156 E N -2.698 117.504 120.200 0.002 0.000 2.497 156 E HA -0.224 4.125 4.350 -0.003 0.000 0.273 156 E C -0.034 176.568 176.600 0.003 0.000 1.045 156 E CA 1.074 57.474 56.400 0.001 0.000 0.797 156 E CB -1.951 27.749 29.700 -0.000 0.000 1.352 156 E HN 2.115 nan 8.360 nan 0.000 0.399 157 I N -3.297 117.275 120.570 0.004 0.000 2.257 157 I HA 0.457 4.625 4.170 -0.003 0.000 0.299 157 I C 0.443 176.564 176.117 0.007 0.000 1.296 157 I CA 1.495 62.799 61.300 0.006 0.000 0.605 157 I CB -0.802 37.204 38.000 0.009 0.000 2.948 157 I HN 0.475 nan 8.210 nan 0.000 0.800 158 E N -0.802 119.402 120.200 0.005 0.000 1.471 158 E HA 0.575 4.923 4.350 -0.003 0.000 0.231 158 E C 1.931 178.533 176.600 0.004 0.000 1.060 158 E CA 1.472 57.875 56.400 0.005 0.000 1.360 158 E CB -1.283 28.420 29.700 0.006 0.000 4.400 158 E HN 2.963 nan 8.360 nan 0.000 0.786 168 L N -0.118 121.104 121.223 -0.003 0.000 2.196 168 L HA 0.444 4.782 4.340 -0.003 0.000 0.322 168 L C 1.362 178.228 176.870 -0.006 0.000 0.583 168 L CA 0.904 55.740 54.840 -0.006 0.000 1.193 168 L CB -1.065 40.989 42.059 -0.008 0.000 1.719 168 L HN 0.775 nan 8.230 nan 0.000 0.332 169 Q N 0.565 120.359 119.800 -0.011 0.000 2.049 169 Q HA 0.389 4.727 4.340 -0.003 0.000 0.198 169 Q C 1.445 177.435 176.000 -0.015 0.000 0.971 169 Q CA 1.272 57.066 55.803 -0.016 0.000 0.833 169 Q CB -0.053 28.671 28.738 -0.024 0.000 0.896 169 Q HN 1.671 nan 8.270 nan 0.000 0.434 170 A N 0.716 123.527 122.820 -0.014 0.000 2.898 170 A HA 0.355 4.673 4.320 -0.003 0.000 0.288 170 A C 0.893 178.481 177.584 0.007 0.000 1.771 170 A CA 1.103 53.138 52.037 -0.004 0.000 1.383 170 A CB -0.863 18.136 19.000 -0.002 0.000 1.028 170 A HN 0.446 nan 8.150 nan 0.000 0.595 171 R N 0.393 120.898 120.500 0.008 0.000 2.721 171 R HA 0.080 4.418 4.340 -0.003 0.000 0.030 171 R C 1.429 177.734 176.300 0.008 0.000 0.818 171 R CA 0.829 56.937 56.100 0.012 0.000 3.192 171 R CB -1.074 29.230 30.300 0.006 0.000 0.977 171 R HN 1.052 nan 8.270 nan 0.000 0.543 172 L N 1.571 122.793 121.223 -0.001 0.000 1.955 172 L HA -0.021 4.317 4.340 -0.003 0.000 0.213 172 L C 2.425 179.287 176.870 -0.014 0.000 1.072 172 L CA 3.063 57.900 54.840 -0.006 0.000 0.755 172 L CB -0.547 41.507 42.059 -0.009 0.000 0.888 172 L HN 0.558 nan 8.230 nan 0.000 0.432 173 M N -0.549 119.034 119.600 -0.028 0.000 2.255 173 M HA -0.251 4.227 4.480 -0.003 0.000 0.260 173 M C 2.404 178.694 176.300 -0.015 0.000 1.069 173 M CA 2.237 57.505 55.300 -0.054 0.000 1.089 173 M CB -1.732 30.822 32.600 -0.077 0.000 1.269 173 M HN 0.381 nan 8.290 nan 0.000 0.434 174 S N 0.366 116.091 115.700 0.042 0.000 2.378 174 S HA -0.234 4.235 4.470 -0.003 0.000 0.229 174 S C 1.832 176.469 174.600 0.060 0.000 1.052 174 S CA 1.452 59.724 58.200 0.119 0.000 1.084 174 S CB -0.420 62.843 63.200 0.106 0.000 0.950 174 S HN 0.421 nan 8.310 nan 0.000 0.440 175 Q N 1.106 120.920 119.800 0.024 0.000 1.956 175 Q HA -0.140 4.198 4.340 -0.003 0.000 0.208 175 Q C 2.678 178.660 176.000 -0.030 0.000 0.998 175 Q CA 1.832 57.638 55.803 0.004 0.000 0.855 175 Q CB -1.279 27.461 28.738 0.003 0.000 0.928 175 Q HN 0.574 nan 8.270 nan 0.000 0.418 176 A N 1.527 124.327 122.820 -0.033 0.000 1.915 176 A HA -0.224 4.094 4.320 -0.003 0.000 0.220 176 A C 2.206 179.731 177.584 -0.099 0.000 1.198 176 A CA 1.813 53.825 52.037 -0.042 0.000 0.647 176 A CB -0.781 18.208 19.000 -0.019 0.000 0.825 176 A HN 0.308 nan 8.150 nan 0.000 0.456 177 L N -0.763 120.349 121.223 -0.184 0.000 1.989 177 L HA -0.186 4.152 4.340 -0.003 0.000 0.211 177 L C 2.687 179.191 176.870 -0.610 0.000 1.071 177 L CA 2.399 56.977 54.840 -0.438 0.000 0.749 177 L CB -1.478 40.197 42.059 -0.640 0.000 0.890 177 L HN 0.600 nan 8.230 nan 0.000 0.431 178 R N 0.760 120.967 120.500 -0.489 0.000 2.080 178 R HA -0.225 4.113 4.340 -0.003 0.000 0.236 178 R C 2.286 178.506 176.300 -0.133 0.000 1.137 178 R CA 1.937 57.889 56.100 -0.247 0.000 0.943 178 R CB -0.229 30.071 30.300 0.001 0.000 0.846 178 R HN 0.189 nan 8.270 nan 0.000 0.431 179 K N -0.108 120.239 120.400 -0.089 0.000 2.442 179 K HA -0.143 4.175 4.320 -0.003 0.000 0.198 179 K C 1.773 178.343 176.600 -0.050 0.000 1.044 179 K CA 1.357 57.616 56.287 -0.047 0.000 0.948 179 K CB 0.078 32.560 32.500 -0.029 0.000 0.762 179 K HN 0.318 nan 8.250 nan 0.000 0.472 180 M N -1.323 118.226 119.600 -0.085 0.000 2.470 180 M HA 0.003 4.481 4.480 -0.003 0.000 0.262 180 M C 1.157 177.422 176.300 -0.059 0.000 1.211 180 M CA 0.327 55.594 55.300 -0.056 0.000 1.125 180 M CB 0.597 33.178 32.600 -0.032 0.000 1.480 180 M HN -0.049 nan 8.290 nan 0.000 0.541 181 T N 0.775 115.261 114.554 -0.114 0.000 2.674 181 T HA -0.073 4.276 4.350 -0.003 0.000 0.265 181 T C 1.630 176.322 174.700 -0.013 0.000 1.039 181 T CA 1.781 63.843 62.100 -0.063 0.000 1.150 181 T CB -0.919 67.904 68.868 -0.075 0.000 0.864 181 T HN 0.635 nan 8.240 nan 0.000 0.427 182 G N 1.559 110.351 108.800 -0.012 0.000 2.628 182 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.217 182 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.217 182 G C 1.850 176.751 174.900 0.003 0.000 1.240 182 G CA 1.415 46.520 45.100 0.007 0.000 0.792 182 G HN 0.599 nan 8.290 nan 0.000 0.593 183 A N 0.691 123.507 122.820 -0.005 0.000 1.859 183 A HA -0.105 4.214 4.320 -0.003 0.000 0.218 183 A C 2.491 180.073 177.584 -0.004 0.000 1.209 183 A CA 1.911 53.946 52.037 -0.004 0.000 0.639 183 A CB -0.858 18.137 19.000 -0.008 0.000 0.835 183 A HN 0.432 nan 8.150 nan 0.000 0.450 184 L N -0.883 120.335 121.223 -0.007 0.000 2.149 184 L HA -0.395 3.943 4.340 -0.003 0.000 0.223 184 L C 2.760 179.628 176.870 -0.002 0.000 1.089 184 L CA 2.239 57.075 54.840 -0.007 0.000 0.800 184 L CB -0.821 41.236 42.059 -0.004 0.000 0.897 184 L HN 0.766 nan 8.230 nan 0.000 0.443 185 N N -1.010 117.693 118.700 0.006 0.000 2.325 185 N HA -0.025 4.714 4.740 -0.003 0.000 0.182 185 N C 1.366 176.880 175.510 0.007 0.000 1.088 185 N CA 0.727 53.783 53.050 0.009 0.000 0.879 185 N CB -0.741 37.757 38.487 0.018 0.000 0.983 185 N HN 0.563 nan 8.380 nan 0.000 0.471 186 N N 0.192 118.896 118.700 0.005 0.000 2.494 186 N HA -0.094 4.644 4.740 -0.003 0.000 0.182 186 N C 1.635 177.146 175.510 0.002 0.000 1.076 186 N CA 1.279 54.331 53.050 0.005 0.000 0.908 186 N CB 0.208 38.698 38.487 0.004 0.000 0.967 186 N HN 0.610 nan 8.380 nan 0.000 0.449 187 S N -0.708 114.992 115.700 -0.001 0.000 2.510 187 S HA 0.273 4.741 4.470 -0.003 0.000 0.230 187 S C 1.463 176.061 174.600 -0.004 0.000 1.066 187 S CA 0.544 58.743 58.200 -0.003 0.000 0.941 187 S CB 0.500 63.697 63.200 -0.006 0.000 0.829 187 S HN 0.268 nan 8.310 nan 0.000 0.530 188 G N 0.767 109.564 108.800 -0.005 0.000 2.155 188 G HA2 -0.089 3.869 3.960 -0.003 0.000 0.135 188 G HA3 -0.089 3.869 3.960 -0.003 0.000 0.135 188 G C -0.125 174.769 174.900 -0.011 0.000 1.023 188 G CA -0.135 44.962 45.100 -0.006 0.000 0.688 188 G HN 0.587 nan 8.290 nan 0.000 0.499 189 T N 1.535 116.080 114.554 -0.016 0.000 2.753 189 T HA 0.543 4.891 4.350 -0.003 0.000 0.297 189 T C 0.428 175.108 174.700 -0.034 0.000 0.981 189 T CA 0.533 62.618 62.100 -0.026 0.000 0.956 189 T CB 1.615 70.465 68.868 -0.031 0.000 0.936 189 T HN 0.434 nan 8.240 nan 0.000 0.463 190 T N 2.639 117.171 114.554 -0.038 0.000 2.869 190 T HA 0.599 4.947 4.350 -0.003 0.000 0.295 190 T C -0.043 174.606 174.700 -0.086 0.000 0.987 190 T CA -0.616 61.458 62.100 -0.044 0.000 1.109 190 T CB 0.245 69.093 68.868 -0.034 0.000 0.932 190 T HN 0.683 nan 8.240 nan 0.000 0.518 191 A N 5.282 128.034 122.820 -0.114 0.000 2.337 191 A HA 0.786 5.104 4.320 -0.003 0.000 0.329 191 A C -0.480 176.930 177.584 -0.289 0.000 1.146 191 A CA -0.827 51.064 52.037 -0.243 0.000 0.800 191 A CB 0.695 19.511 19.000 -0.307 0.000 1.220 191 A HN 0.879 nan 8.150 nan 0.000 0.472 192 I N 1.023 121.357 120.570 -0.392 0.000 2.530 192 I HA 0.491 4.659 4.170 -0.003 0.000 0.297 192 I C -1.400 174.433 176.117 -0.473 0.000 1.011 192 I CA -0.354 60.769 61.300 -0.295 0.000 1.107 192 I CB 1.878 39.770 38.000 -0.180 0.000 1.285 192 I HN 0.530 nan 8.210 nan 0.000 0.436 193 F N 5.766 125.696 119.950 -0.034 0.000 2.539 193 F HA 0.455 4.981 4.527 -0.001 0.000 0.328 193 F C -0.337 175.453 175.800 -0.016 0.000 1.148 193 F CA -0.608 57.372 58.000 -0.033 0.000 0.940 193 F CB 1.451 40.447 39.000 -0.006 0.000 1.194 193 F HN 0.109 nan 8.300 nan 0.000 0.438 194 I N 4.073 124.728 120.570 0.143 0.000 2.325 194 I HA 0.265 4.433 4.170 -0.003 0.000 0.291 194 I C 0.173 176.358 176.117 0.114 0.000 1.019 194 I CA -0.143 61.217 61.300 0.099 0.000 1.302 194 I CB 0.312 38.336 38.000 0.041 0.000 1.401 194 I HN 0.491 nan 8.210 nan 0.000 0.485 195 N N 5.111 123.886 118.700 0.125 0.000 2.545 195 N HA 0.591 5.329 4.740 -0.003 0.000 0.289 195 N C -0.402 175.173 175.510 0.108 0.000 1.279 195 N CA -0.416 52.693 53.050 0.098 0.000 0.824 195 N CB 2.124 40.672 38.487 0.102 0.000 1.395 195 N HN 0.755 nan 8.380 nan 0.000 0.526 196 Q N -1.331 118.513 119.800 0.074 0.000 1.624 196 Q HA 0.257 4.595 4.340 -0.003 0.000 0.281 196 Q C 0.204 176.238 176.000 0.057 0.000 0.404 196 Q CA -0.342 55.510 55.803 0.082 0.000 0.725 196 Q CB -0.087 28.691 28.738 0.066 0.000 0.856 196 Q HN 0.172 nan 8.270 nan 0.000 0.148 197 L N 1.386 122.631 121.223 0.037 0.000 2.974 197 L HA 0.670 5.008 4.340 -0.003 0.000 0.250 197 L C 1.239 178.115 176.870 0.009 0.000 1.376 197 L CA 1.269 56.123 54.840 0.024 0.000 1.170 197 L CB -2.146 39.924 42.059 0.019 0.000 1.577 197 L HN 0.515 nan 8.230 nan 0.000 0.429 198 R N -0.954 119.546 120.500 0.000 0.000 2.935 198 R HA 0.685 5.023 4.340 -0.003 0.000 0.354 198 R C 0.353 176.643 176.300 -0.016 0.000 1.206 198 R CA 1.611 57.703 56.100 -0.013 0.000 1.082 198 R CB -0.821 29.463 30.300 -0.026 0.000 1.431 198 R HN 2.039 nan 8.270 nan 0.000 0.582 199 E N -2.483 117.715 120.200 -0.003 0.000 1.872 199 E HA 0.590 4.938 4.350 -0.003 0.000 0.238 199 E C 0.095 176.703 176.600 0.014 0.000 1.762 199 E CA 0.530 56.929 56.400 -0.000 0.000 1.053 199 E CB -1.036 28.658 29.700 -0.010 0.000 1.469 199 E HN 1.206 nan 8.360 nan 0.000 0.556 200 K N -2.359 118.052 120.400 0.019 0.000 2.183 200 K HA 0.784 5.102 4.320 -0.003 0.000 0.145 200 K C 0.948 177.564 176.600 0.026 0.000 2.020 200 K CA 1.634 57.937 56.287 0.026 0.000 1.116 200 K CB -1.093 31.418 32.500 0.018 0.000 2.056 200 K HN 2.501 nan 8.250 nan 0.000 0.480 213 G N 0.776 109.542 108.800 -0.058 0.000 3.192 213 G HA2 0.517 4.475 3.960 -0.003 0.000 0.239 213 G HA3 0.517 4.475 3.960 -0.003 0.000 0.239 213 G C 1.233 176.093 174.900 -0.067 0.000 1.084 213 G CA 0.906 45.970 45.100 -0.060 0.000 0.784 213 G HN 0.914 nan 8.290 nan 0.000 0.540 214 G N 2.051 110.803 108.800 -0.081 0.000 3.248 214 G HA2 -0.376 3.582 3.960 -0.003 0.000 0.228 214 G HA3 -0.376 3.582 3.960 -0.003 0.000 0.228 214 G C 1.488 176.353 174.900 -0.059 0.000 1.100 214 G CA 1.673 46.714 45.100 -0.098 0.000 0.750 214 G HN 0.467 nan 8.290 nan 0.000 1.046 215 K N -0.379 120.001 120.400 -0.033 0.000 2.316 215 K HA -0.431 3.888 4.320 -0.003 0.000 0.197 215 K C 2.693 179.377 176.600 0.140 0.000 0.736 215 K CA 2.618 58.945 56.287 0.067 0.000 1.105 215 K CB -1.278 31.272 32.500 0.083 0.000 1.063 215 K HN 0.543 nan 8.250 nan 0.000 0.624 216 A N 0.813 123.702 122.820 0.115 0.000 1.859 216 A HA -0.242 4.076 4.320 -0.003 0.000 0.218 216 A C 2.172 179.882 177.584 0.209 0.000 1.209 216 A CA 2.268 54.414 52.037 0.182 0.000 0.639 216 A CB -0.831 18.298 19.000 0.215 0.000 0.835 216 A HN 0.377 nan 8.150 nan 0.000 0.450 217 L N -0.001 121.288 121.223 0.111 0.000 1.971 217 L HA -0.191 4.147 4.340 -0.003 0.000 0.215 217 L C 2.360 179.237 176.870 0.012 0.000 1.072 217 L CA 2.727 57.604 54.840 0.062 0.000 0.758 217 L CB -0.624 41.375 42.059 -0.100 0.000 0.889 217 L HN 0.435 nan 8.230 nan 0.000 0.433 218 K N -1.052 119.276 120.400 -0.121 0.000 2.444 218 K HA -0.230 4.089 4.320 -0.003 0.000 0.200 218 K C 1.479 177.793 176.600 -0.477 0.000 1.045 218 K CA 1.613 57.714 56.287 -0.310 0.000 0.934 218 K CB -0.253 31.983 32.500 -0.440 0.000 0.756 218 K HN 0.429 nan 8.250 nan 0.000 0.477 219 F N -1.976 117.915 119.950 -0.098 0.000 2.711 219 F HA 0.132 4.657 4.527 -0.004 0.000 0.296 219 F C 1.480 177.167 175.800 -0.189 0.000 1.096 219 F CA -0.195 57.697 58.000 -0.181 0.000 1.280 219 F CB -0.136 38.687 39.000 -0.294 0.000 1.060 219 F HN -0.127 nan 8.300 nan 0.000 0.608 220 Y N 0.747 121.143 120.300 0.160 0.000 2.269 220 Y HA 0.329 4.876 4.550 -0.004 0.000 0.294 220 Y C 1.747 177.701 175.900 0.091 0.000 1.120 220 Y CA -0.055 58.112 58.100 0.111 0.000 1.159 220 Y CB -1.020 37.494 38.460 0.090 0.000 1.024 220 Y HN -0.140 nan 8.280 nan 0.000 0.532 221 A N 0.433 123.391 122.820 0.230 0.000 2.572 221 A HA -0.018 4.300 4.320 -0.003 0.000 0.256 221 A C 1.450 179.101 177.584 0.111 0.000 1.041 221 A CA 0.869 53.001 52.037 0.159 0.000 0.790 221 A CB -0.179 18.886 19.000 0.109 0.000 0.947 221 A HN 0.420 nan 8.150 nan 0.000 0.518 222 S N 1.025 116.788 115.700 0.105 0.000 2.436 222 S HA 0.126 4.595 4.470 -0.003 0.000 0.228 222 S C 0.504 175.125 174.600 0.035 0.000 1.014 222 S CA 0.961 59.203 58.200 0.070 0.000 0.950 222 S CB -0.009 63.231 63.200 0.067 0.000 0.784 222 S HN 0.626 nan 8.310 nan 0.000 0.504 223 V N 1.429 121.365 119.914 0.037 0.000 2.808 223 V HA 0.450 4.569 4.120 -0.003 0.000 0.308 223 V C -0.891 175.221 176.094 0.030 0.000 1.099 223 V CA -0.857 61.449 62.300 0.011 0.000 0.920 223 V CB 2.179 34.004 31.823 0.003 0.000 1.014 223 V HN 0.096 nan 8.190 nan 0.000 0.425 224 R N 3.838 124.347 120.500 0.014 0.000 2.451 224 R HA 0.704 5.043 4.340 -0.003 0.000 0.307 224 R C -1.701 174.592 176.300 -0.012 0.000 0.965 224 R CA -0.725 55.411 56.100 0.060 0.000 0.865 224 R CB 1.824 32.196 30.300 0.121 0.000 1.174 224 R HN 0.434 nan 8.270 nan 0.000 0.455 225 L N 2.208 123.388 121.223 -0.071 0.000 2.295 225 L HA 0.273 4.611 4.340 -0.003 0.000 0.285 225 L C 0.116 176.688 176.870 -0.496 0.000 1.035 225 L CA -0.149 54.579 54.840 -0.186 0.000 0.806 225 L CB 1.304 43.305 42.059 -0.097 0.000 1.214 225 L HN 0.485 nan 8.230 nan 0.000 0.426 226 D N 3.055 123.161 120.400 -0.490 0.000 2.485 226 D HA 0.151 4.790 4.640 -0.003 0.000 0.221 226 D C -1.008 175.094 176.300 -0.331 0.000 1.112 226 D CA -0.256 53.341 54.000 -0.671 0.000 0.911 226 D CB 0.985 41.552 40.800 -0.388 0.000 1.019 226 D HN 0.182 nan 8.370 nan 0.000 0.516 227 V N 5.798 125.544 119.914 -0.280 0.000 2.322 227 V HA 0.299 4.418 4.120 -0.003 0.000 0.258 227 V C 0.611 176.653 176.094 -0.086 0.000 1.074 227 V CA -0.343 61.879 62.300 -0.130 0.000 0.909 227 V CB 0.192 31.986 31.823 -0.048 0.000 1.090 227 V HN 0.287 nan 8.190 nan 0.000 0.486 228 R N 3.668 124.117 120.500 -0.085 0.000 2.534 228 R HA 0.521 4.859 4.340 -0.003 0.000 0.301 228 R C -0.091 176.176 176.300 -0.056 0.000 0.961 228 R CA -0.883 55.188 56.100 -0.048 0.000 0.871 228 R CB 2.403 32.683 30.300 -0.033 0.000 1.170 228 R HN 0.559 nan 8.270 nan 0.000 0.446 229 R N 2.925 123.408 120.500 -0.030 0.000 2.491 229 R HA 0.099 4.437 4.340 -0.003 0.000 0.283 229 R C 0.606 176.889 176.300 -0.029 0.000 1.072 229 R CA 0.185 56.268 56.100 -0.028 0.000 1.048 229 R CB 0.640 30.939 30.300 -0.002 0.000 0.983 229 R HN 0.747 nan 8.270 nan 0.000 0.450 230 I N 1.271 121.818 120.570 -0.038 0.000 3.039 230 I HA 0.143 4.312 4.170 -0.003 0.000 0.270 230 I C -0.370 175.738 176.117 -0.014 0.000 1.150 230 I CA 0.312 61.594 61.300 -0.030 0.000 1.448 230 I CB 0.454 38.428 38.000 -0.045 0.000 1.197 230 I HN 0.627 nan 8.210 nan 0.000 0.450 231 E N -0.056 120.139 120.200 -0.009 0.000 2.392 231 E HA 0.291 4.639 4.350 -0.003 0.000 0.279 231 E C -1.267 175.339 176.600 0.011 0.000 0.964 231 E CA -0.591 55.811 56.400 0.003 0.000 0.777 231 E CB 1.774 31.477 29.700 0.005 0.000 1.249 231 E HN -0.048 nan 8.360 nan 0.000 0.449 232 T N 4.248 118.811 114.554 0.014 0.000 2.738 232 T HA 0.196 4.544 4.350 -0.003 0.000 0.294 232 T C 0.035 174.749 174.700 0.023 0.000 0.914 232 T CA -0.532 61.580 62.100 0.020 0.000 1.052 232 T CB -0.051 68.827 68.868 0.017 0.000 0.897 232 T HN 0.331 nan 8.240 nan 0.000 0.522 233 L N 3.715 124.956 121.223 0.029 0.000 2.921 233 L HA 0.031 4.370 4.340 -0.003 0.000 0.299 233 L C 1.272 178.159 176.870 0.029 0.000 1.120 233 L CA 0.601 55.460 54.840 0.032 0.000 1.158 233 L CB -2.006 40.077 42.059 0.040 0.000 1.518 233 L HN 0.759 nan 8.230 nan 0.000 0.433 234 K N 1.583 121.998 120.400 0.026 0.000 2.414 234 K HA 0.413 4.732 4.320 -0.003 0.000 0.272 234 K C 0.511 177.126 176.600 0.025 0.000 0.993 234 K CA 0.424 56.725 56.287 0.023 0.000 0.964 234 K CB -0.078 32.435 32.500 0.022 0.000 0.925 234 K HN 0.712 nan 8.250 nan 0.000 0.487 235 D N 0.541 120.955 120.400 0.022 0.000 2.945 235 D HA 0.505 5.143 4.640 -0.003 0.000 0.340 235 D C 1.188 177.498 176.300 0.018 0.000 1.240 235 D CA 0.724 54.737 54.000 0.021 0.000 0.749 235 D CB -0.443 40.369 40.800 0.021 0.000 1.217 235 D HN 1.574 nan 8.370 nan 0.000 0.514 236 G N -0.038 108.773 108.800 0.018 0.000 4.861 236 G HA2 -0.376 3.582 3.960 -0.003 0.000 0.226 236 G HA3 -0.376 3.582 3.960 -0.003 0.000 0.226 236 G C 1.765 176.674 174.900 0.015 0.000 1.350 236 G CA 1.783 46.893 45.100 0.016 0.000 1.018 236 G HN 1.316 nan 8.290 nan 0.000 0.712 237 T N 0.657 115.219 114.554 0.014 0.000 3.374 237 T HA 0.189 4.537 4.350 -0.003 0.000 0.212 237 T C 2.008 176.716 174.700 0.013 0.000 0.981 237 T CA 3.060 65.168 62.100 0.013 0.000 2.269 237 T CB -0.405 68.471 68.868 0.012 0.000 1.403 237 T HN 0.744 nan 8.240 nan 0.000 0.350 238 D N 0.115 120.523 120.400 0.014 0.000 2.725 238 D HA 0.527 5.165 4.640 -0.003 0.000 0.269 238 D C 0.168 176.478 176.300 0.016 0.000 1.018 238 D CA 0.412 54.421 54.000 0.014 0.000 0.956 238 D CB 0.053 40.860 40.800 0.012 0.000 1.141 238 D HN 0.695 nan 8.370 nan 0.000 0.478 239 A N -0.389 122.442 122.820 0.018 0.000 2.588 239 A HA 0.427 4.745 4.320 -0.003 0.000 0.305 239 A C 0.240 177.839 177.584 0.024 0.000 0.991 239 A CA -0.335 51.714 52.037 0.021 0.000 0.784 239 A CB 0.314 19.327 19.000 0.021 0.000 1.189 239 A HN 0.494 nan 8.150 nan 0.000 0.390 240 V N -0.263 119.668 119.914 0.028 0.000 3.052 240 V HA 0.605 4.723 4.120 -0.003 0.000 0.254 240 V C 1.021 177.140 176.094 0.042 0.000 1.100 240 V CA 2.037 64.357 62.300 0.032 0.000 1.112 240 V CB -0.311 31.530 31.823 0.031 0.000 0.738 240 V HN 2.433 nan 8.190 nan 0.000 0.469 241 G N -0.302 108.525 108.800 0.044 0.000 2.623 241 G HA2 0.304 4.263 3.960 -0.003 0.000 0.085 241 G HA3 0.304 4.263 3.960 -0.003 0.000 0.085 241 G C -1.528 173.403 174.900 0.052 0.000 1.116 241 G CA -0.118 45.016 45.100 0.055 0.000 1.200 241 G HN 0.406 nan 8.290 nan 0.000 0.556 242 N N -0.313 118.426 118.700 0.066 0.000 2.504 242 N HA 0.410 5.148 4.740 -0.003 0.000 0.268 242 N C -1.396 174.155 175.510 0.068 0.000 1.184 242 N CA -0.752 52.331 53.050 0.056 0.000 0.875 242 N CB 3.029 41.548 38.487 0.053 0.000 1.630 242 N HN 0.633 nan 8.380 nan 0.000 0.486 243 R N 0.713 121.234 120.500 0.035 0.000 2.346 243 R HA 0.473 4.811 4.340 -0.003 0.000 0.311 243 R C -1.052 175.214 176.300 -0.057 0.000 0.983 243 R CA 0.055 56.162 56.100 0.011 0.000 0.880 243 R CB 1.031 31.328 30.300 -0.004 0.000 1.100 243 R HN 0.445 nan 8.270 nan 0.000 0.453 244 T N 3.842 118.296 114.554 -0.167 0.000 2.888 244 T HA 0.384 4.733 4.350 -0.003 0.000 0.284 244 T C -0.766 173.643 174.700 -0.486 0.000 1.017 244 T CA -0.749 61.173 62.100 -0.297 0.000 1.022 244 T CB 1.228 69.947 68.868 -0.250 0.000 1.013 244 T HN 0.564 nan 8.240 nan 0.000 0.465 245 R N 2.024 122.334 120.500 -0.317 0.000 2.388 245 R HA 0.610 4.949 4.340 -0.003 0.000 0.314 245 R C -1.686 174.479 176.300 -0.226 0.000 0.959 245 R CA -0.454 55.483 56.100 -0.272 0.000 0.851 245 R CB 0.714 30.923 30.300 -0.151 0.000 1.168 245 R HN 0.437 nan 8.270 nan 0.000 0.472 246 V N 4.819 124.592 119.914 -0.235 0.000 2.435 246 V HA 0.338 4.456 4.120 -0.003 0.000 0.290 246 V C -0.246 175.792 176.094 -0.093 0.000 1.030 246 V CA -0.657 61.557 62.300 -0.144 0.000 0.881 246 V CB 1.626 33.401 31.823 -0.080 0.000 0.983 246 V HN 0.671 nan 8.190 nan 0.000 0.445 247 K N 3.862 124.208 120.400 -0.090 0.000 2.425 247 K HA 0.471 4.789 4.320 -0.003 0.000 0.259 247 K C -0.729 175.833 176.600 -0.063 0.000 0.978 247 K CA -0.545 55.716 56.287 -0.043 0.000 0.883 247 K CB 1.793 34.290 32.500 -0.005 0.000 1.110 247 K HN 0.508 nan 8.250 nan 0.000 0.436 248 V N 7.830 127.712 119.914 -0.055 0.000 2.054 248 V HA -0.025 4.094 4.120 -0.003 0.000 0.243 248 V C 1.287 177.290 176.094 -0.151 0.000 1.480 248 V CA 0.162 62.410 62.300 -0.087 0.000 1.440 248 V CB -0.262 31.517 31.823 -0.074 0.000 1.489 248 V HN 0.723 nan 8.190 nan 0.000 0.502 249 V N 2.760 122.613 119.914 -0.103 0.000 2.317 249 V HA -0.122 3.996 4.120 -0.003 0.000 0.251 249 V C 1.153 177.037 176.094 -0.350 0.000 1.065 249 V CA 1.886 64.104 62.300 -0.136 0.000 1.049 249 V CB -0.643 31.218 31.823 0.064 0.000 0.651 249 V HN 0.745 nan 8.190 nan 0.000 0.450 250 K N 1.236 121.512 120.400 -0.207 0.000 2.413 250 K HA 0.412 4.731 4.320 -0.003 0.000 0.257 250 K C -1.169 175.338 176.600 -0.154 0.000 0.946 250 K CA -0.586 55.582 56.287 -0.199 0.000 0.823 250 K CB 1.063 33.507 32.500 -0.094 0.000 1.109 250 K HN 0.428 nan 8.250 nan 0.000 0.427 251 N N 4.004 122.601 118.700 -0.171 0.000 2.430 251 N HA 0.213 4.951 4.740 -0.003 0.000 0.290 251 N C -0.499 174.974 175.510 -0.060 0.000 1.063 251 N CA -0.406 52.584 53.050 -0.099 0.000 0.883 251 N CB 1.536 39.957 38.487 -0.109 0.000 1.465 251 N HN 0.563 nan 8.380 nan 0.000 0.493 252 K N 1.954 122.342 120.400 -0.020 0.000 2.354 252 K HA 0.101 4.419 4.320 -0.003 0.000 0.194 252 K C 1.134 177.741 176.600 0.012 0.000 1.038 252 K CA 0.304 56.593 56.287 0.005 0.000 1.052 252 K CB 0.456 32.972 32.500 0.027 0.000 0.861 252 K HN 0.338 nan 8.250 nan 0.000 0.535 253 V N 1.119 121.036 119.914 0.005 0.000 3.649 253 V HA 0.028 4.147 4.120 -0.003 0.000 0.275 253 V C 0.288 176.386 176.094 0.007 0.000 1.281 253 V CA 0.887 63.193 62.300 0.010 0.000 1.143 253 V CB -0.243 31.585 31.823 0.008 0.000 0.892 253 V HN 0.422 nan 8.190 nan 0.000 0.441 254 S N -0.792 114.909 115.700 0.001 0.000 2.764 254 S HA 0.395 4.864 4.470 -0.003 0.000 0.289 254 S C -3.211 171.389 174.600 -0.001 0.000 1.235 254 S CA -0.576 57.627 58.200 0.005 0.000 1.081 254 S CB 1.085 64.288 63.200 0.005 0.000 1.319 254 S HN 0.099 nan 8.310 nan 0.000 0.492 255 P HA 0.426 nan 4.420 nan 0.000 0.287 255 P C -2.570 174.715 177.300 -0.025 0.000 1.281 255 P CA -1.135 61.976 63.100 0.017 0.000 0.781 255 P CB 0.949 32.678 31.700 0.048 0.000 0.903 256 P HA 0.102 nan 4.420 nan 0.000 0.297 256 P C 0.172 177.336 177.300 -0.227 0.000 1.303 256 P CA -0.111 62.783 63.100 -0.343 0.000 0.753 256 P CB 0.355 31.622 31.700 -0.722 0.000 1.281 257 F N -5.382 114.576 119.950 0.014 0.000 2.666 257 F HA -0.218 4.307 4.527 -0.004 0.000 0.458 257 F C 0.761 176.566 175.800 0.007 0.000 0.561 257 F CA 1.016 59.022 58.000 0.010 0.000 1.129 257 F CB -2.412 36.594 39.000 0.011 0.000 1.751 257 F HN 0.227 nan 8.300 nan 0.000 0.275 258 K N 2.104 122.572 120.400 0.114 0.000 2.436 258 K HA 0.311 4.629 4.320 -0.003 0.000 0.275 258 K C 0.422 177.053 176.600 0.051 0.000 0.999 258 K CA 0.173 56.508 56.287 0.081 0.000 0.980 258 K CB 0.347 32.879 32.500 0.054 0.000 0.919 258 K HN 0.540 nan 8.250 nan 0.000 0.484 259 Q N 0.556 120.383 119.800 0.045 0.000 2.458 259 Q HA 0.852 5.191 4.340 -0.003 0.000 0.282 259 Q C -1.343 174.661 176.000 0.007 0.000 1.106 259 Q CA -1.450 54.362 55.803 0.015 0.000 0.814 259 Q CB 2.174 30.917 28.738 0.008 0.000 1.425 259 Q HN 0.446 nan 8.270 nan 0.000 0.437 260 A N 1.029 123.835 122.820 -0.024 0.000 2.498 260 A HA 0.668 4.986 4.320 -0.003 0.000 0.298 260 A C -1.401 176.097 177.584 -0.145 0.000 1.075 260 A CA -0.719 51.304 52.037 -0.023 0.000 0.714 260 A CB 1.944 20.975 19.000 0.051 0.000 1.299 260 A HN 0.757 nan 8.150 nan 0.000 0.407 261 E N 0.038 120.161 120.200 -0.128 0.000 2.288 261 E HA 0.754 5.102 4.350 -0.003 0.000 0.268 261 E C -1.510 175.010 176.600 -0.133 0.000 0.885 261 E CA -0.488 55.751 56.400 -0.268 0.000 0.767 261 E CB 2.439 32.055 29.700 -0.139 0.000 1.220 261 E HN 0.662 nan 8.360 nan 0.000 0.427 262 F N -1.607 118.336 119.950 -0.011 0.000 2.770 262 F HA 0.436 4.961 4.527 -0.003 0.000 0.313 262 F C -1.447 174.350 175.800 -0.006 0.000 1.154 262 F CA -1.345 56.644 58.000 -0.019 0.000 0.923 262 F CB 0.690 39.671 39.000 -0.032 0.000 1.301 262 F HN 0.133 nan 8.300 nan 0.000 0.449 263 D N 1.499 122.104 120.400 0.342 0.000 2.229 263 D HA 0.627 5.265 4.640 -0.003 0.000 0.249 263 D C -0.577 175.867 176.300 0.240 0.000 1.027 263 D CA -0.013 54.123 54.000 0.228 0.000 0.923 263 D CB 2.614 43.480 40.800 0.110 0.000 1.174 263 D HN 0.550 nan 8.370 nan 0.000 0.443 264 I N 2.242 122.927 120.570 0.192 0.000 2.476 264 I HA 0.110 4.279 4.170 -0.003 0.000 0.281 264 I C -0.696 175.495 176.117 0.123 0.000 1.040 264 I CA -0.710 60.691 61.300 0.169 0.000 1.094 264 I CB 1.505 39.631 38.000 0.210 0.000 1.219 264 I HN 0.025 nan 8.210 nan 0.000 0.450 265 L N 6.063 127.346 121.223 0.100 0.000 2.326 265 L HA 0.285 4.623 4.340 -0.003 0.000 0.278 265 L C 0.786 177.719 176.870 0.104 0.000 1.092 265 L CA -0.194 54.694 54.840 0.081 0.000 0.810 265 L CB 0.055 42.146 42.059 0.054 0.000 1.153 265 L HN 0.631 nan 8.230 nan 0.000 0.439 266 Y N 0.492 120.845 120.300 0.087 0.000 2.846 266 Y HA 0.310 4.859 4.550 -0.003 0.000 0.352 266 Y C 1.441 177.417 175.900 0.127 0.000 1.298 266 Y CA -0.236 57.921 58.100 0.094 0.000 1.634 266 Y CB -1.082 37.411 38.460 0.055 0.000 1.214 266 Y HN 0.937 nan 8.280 nan 0.000 0.529 267 G N 2.555 111.501 108.800 0.245 0.000 2.367 267 G HA2 -0.070 3.888 3.960 -0.003 0.000 0.295 267 G HA3 -0.070 3.888 3.960 -0.003 0.000 0.295 267 G C 0.010 174.980 174.900 0.117 0.000 1.019 267 G CA 0.839 46.119 45.100 0.299 0.000 1.224 267 G HN 1.973 nan 8.290 nan 0.000 0.510 268 Q N -1.410 118.417 119.800 0.046 0.000 1.428 268 Q HA 0.360 4.699 4.340 -0.003 0.000 0.141 268 Q C 1.263 177.225 176.000 -0.063 0.000 0.707 268 Q CA 0.975 56.756 55.803 -0.036 0.000 0.663 268 Q CB -0.251 28.491 28.738 0.007 0.000 1.145 268 Q HN 2.442 nan 8.270 nan 0.000 0.340 269 G N 1.591 110.365 108.800 -0.043 0.000 2.698 269 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.233 269 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.233 269 G C -0.252 174.716 174.900 0.114 0.000 1.352 269 G CA -0.248 44.860 45.100 0.013 0.000 0.879 269 G HN 0.270 nan 8.290 nan 0.000 0.567 270 I N 1.029 121.730 120.570 0.219 0.000 2.742 270 I HA 0.167 4.335 4.170 -0.003 0.000 0.287 270 I C 1.315 177.392 176.117 -0.067 0.000 1.186 270 I CA 0.712 61.987 61.300 -0.042 0.000 1.417 270 I CB 0.901 38.663 38.000 -0.396 0.000 1.377 270 I HN 0.497 nan 8.210 nan 0.000 0.556 271 S N 7.072 122.749 115.700 -0.038 0.000 2.423 271 S HA 0.098 4.567 4.470 -0.003 0.000 0.302 271 S C 1.334 175.888 174.600 -0.078 0.000 1.143 271 S CA -0.446 57.731 58.200 -0.039 0.000 1.080 271 S CB 0.106 63.302 63.200 -0.006 0.000 1.081 271 S HN 0.672 nan 8.310 nan 0.000 0.522 272 R N 3.636 124.076 120.500 -0.101 0.000 2.096 272 R HA -0.157 4.181 4.340 -0.003 0.000 0.229 272 R C 1.492 177.734 176.300 -0.097 0.000 1.134 272 R CA 2.399 58.427 56.100 -0.119 0.000 0.917 272 R CB -0.459 29.772 30.300 -0.115 0.000 0.832 272 R HN 0.628 nan 8.270 nan 0.000 0.430 273 E N -0.307 119.845 120.200 -0.080 0.000 2.086 273 E HA -0.198 4.150 4.350 -0.003 0.000 0.205 273 E C 1.880 178.427 176.600 -0.088 0.000 1.027 273 E CA 1.755 58.109 56.400 -0.076 0.000 0.830 273 E CB -0.852 28.816 29.700 -0.052 0.000 0.751 273 E HN 0.667 nan 8.360 nan 0.000 0.456 274 G N -0.194 108.563 108.800 -0.072 0.000 2.442 274 G HA2 -0.319 3.639 3.960 -0.003 0.000 0.219 274 G HA3 -0.319 3.639 3.960 -0.003 0.000 0.219 274 G C 1.738 176.596 174.900 -0.071 0.000 1.141 274 G CA 1.117 46.172 45.100 -0.074 0.000 0.763 274 G HN 0.368 nan 8.290 nan 0.000 0.554 275 S N -0.243 115.422 115.700 -0.058 0.000 2.382 275 S HA -0.031 4.437 4.470 -0.003 0.000 0.228 275 S C 2.378 176.931 174.600 -0.078 0.000 1.027 275 S CA 0.710 58.884 58.200 -0.044 0.000 0.991 275 S CB -0.195 62.968 63.200 -0.061 0.000 0.823 275 S HN 0.146 nan 8.310 nan 0.000 0.469 276 L N 1.443 122.601 121.223 -0.109 0.000 2.046 276 L HA -0.053 4.285 4.340 -0.003 0.000 0.208 276 L C 2.307 179.098 176.870 -0.131 0.000 1.077 276 L CA 1.508 56.269 54.840 -0.133 0.000 0.747 276 L CB -1.488 40.482 42.059 -0.149 0.000 0.896 276 L HN 0.416 nan 8.230 nan 0.000 0.432 277 I N -0.045 120.430 120.570 -0.158 0.000 2.099 277 I HA -0.340 3.829 4.170 -0.003 0.000 0.239 277 I C 2.332 178.369 176.117 -0.135 0.000 1.066 277 I CA 1.423 62.591 61.300 -0.219 0.000 1.324 277 I CB -0.468 37.299 38.000 -0.387 0.000 1.037 277 I HN 0.294 nan 8.210 nan 0.000 0.401 278 D N 0.828 121.170 120.400 -0.098 0.000 2.103 278 D HA -0.215 4.423 4.640 -0.003 0.000 0.190 278 D C 2.209 178.527 176.300 0.030 0.000 0.997 278 D CA 1.566 55.556 54.000 -0.017 0.000 0.833 278 D CB -0.262 40.538 40.800 0.001 0.000 0.961 278 D HN 0.265 nan 8.370 nan 0.000 0.447 279 M N 0.447 120.041 119.600 -0.011 0.000 2.229 279 M HA -0.019 4.460 4.480 -0.003 0.000 0.264 279 M C 2.438 178.758 176.300 0.032 0.000 1.063 279 M CA 0.886 56.169 55.300 -0.029 0.000 1.114 279 M CB -1.472 31.035 32.600 -0.155 0.000 1.387 279 M HN 0.010 nan 8.290 nan 0.000 0.420 280 G N 0.234 109.042 108.800 0.013 0.000 2.448 280 G HA2 -0.031 3.927 3.960 -0.003 0.000 0.219 280 G HA3 -0.031 3.927 3.960 -0.003 0.000 0.219 280 G C 1.556 176.607 174.900 0.251 0.000 1.127 280 G CA 1.333 46.492 45.100 0.099 0.000 0.766 280 G HN 0.467 nan 8.290 nan 0.000 0.552 281 V N -2.387 117.646 119.914 0.199 0.000 2.949 281 V HA 0.289 4.408 4.120 -0.003 0.000 0.245 281 V C 2.032 178.260 176.094 0.223 0.000 1.086 281 V CA 1.465 63.901 62.300 0.226 0.000 1.097 281 V CB -0.039 31.918 31.823 0.224 0.000 0.762 281 V HN 0.335 nan 8.190 nan 0.000 0.470 282 E N -0.100 120.246 120.200 0.244 0.000 2.516 282 E HA -0.136 4.213 4.350 -0.003 0.000 0.199 282 E C 1.122 177.854 176.600 0.220 0.000 1.069 282 E CA 0.682 57.217 56.400 0.225 0.000 0.876 282 E CB -0.012 29.834 29.700 0.244 0.000 0.843 282 E HN 0.864 nan 8.360 nan 0.000 0.530 283 H N -2.270 116.916 119.070 0.193 0.000 3.078 283 H HA 0.297 4.851 4.556 -0.003 0.000 0.263 283 H C 0.746 176.253 175.328 0.298 0.000 1.177 283 H CA 0.391 56.604 56.048 0.276 0.000 1.128 283 H CB 1.500 31.473 29.762 0.351 0.000 1.623 283 H HN 0.254 nan 8.280 nan 0.000 0.592 284 G N 0.630 109.599 108.800 0.281 0.000 3.586 284 G HA2 -0.414 3.544 3.960 -0.003 0.000 0.212 284 G HA3 -0.414 3.544 3.960 -0.003 0.000 0.212 284 G C 1.174 176.142 174.900 0.113 0.000 1.411 284 G CA 0.240 45.390 45.100 0.084 0.000 0.898 284 G HN 0.257 nan 8.290 nan 0.000 0.575 285 F N 1.629 121.672 119.950 0.156 0.000 2.178 285 F HA -0.044 4.482 4.527 -0.003 0.000 0.299 285 F C 1.670 177.647 175.800 0.296 0.000 1.045 285 F CA 1.512 59.643 58.000 0.218 0.000 1.307 285 F CB -0.518 38.655 39.000 0.290 0.000 1.060 285 F HN 0.292 nan 8.300 nan 0.000 0.506 286 I N -0.186 120.628 120.570 0.408 0.000 2.433 286 I HA 0.367 4.535 4.170 -0.003 0.000 0.292 286 I C -0.069 176.199 176.117 0.251 0.000 1.001 286 I CA -0.749 60.755 61.300 0.341 0.000 1.119 286 I CB 1.967 40.131 38.000 0.273 0.000 1.289 286 I HN -0.223 nan 8.210 nan 0.000 0.438 287 R N 4.274 124.903 120.500 0.214 0.000 2.514 287 R HA 0.688 5.026 4.340 -0.003 0.000 0.301 287 R C 0.150 176.548 176.300 0.164 0.000 0.962 287 R CA -0.461 55.733 56.100 0.156 0.000 0.882 287 R CB 1.837 32.188 30.300 0.085 0.000 1.143 287 R HN 0.721 nan 8.270 nan 0.000 0.452 288 K N 0.663 121.127 120.400 0.108 0.000 3.283 288 K HA 0.440 4.759 4.320 -0.003 0.000 0.249 288 K C -0.008 176.567 176.600 -0.042 0.000 1.008 288 K CA 0.086 56.354 56.287 -0.033 0.000 1.687 288 K CB -0.266 32.196 32.500 -0.063 0.000 2.788 288 K HN 0.594 nan 8.250 nan 0.000 0.849 289 S N -1.173 114.486 115.700 -0.069 0.000 3.098 289 S HA 0.260 4.729 4.470 -0.003 0.000 0.805 289 S C 0.903 175.488 174.600 -0.025 0.000 0.883 289 S CA 1.322 59.499 58.200 -0.039 0.000 1.384 289 S CB -1.464 61.724 63.200 -0.020 0.000 1.040 289 S HN 2.500 nan 8.310 nan 0.000 0.525 290 G N 1.798 110.590 108.800 -0.013 0.000 2.179 290 G HA2 -0.057 3.901 3.960 -0.003 0.000 0.220 290 G HA3 -0.057 3.901 3.960 -0.003 0.000 0.220 290 G C 0.431 175.441 174.900 0.183 0.000 0.990 290 G CA 0.430 45.552 45.100 0.037 0.000 0.646 290 G HN 1.997 nan 8.290 nan 0.000 0.517 291 S N -2.419 113.279 115.700 -0.004 0.000 3.382 291 S HA -0.215 4.254 4.470 -0.003 0.000 0.293 291 S C 0.232 174.697 174.600 -0.224 0.000 1.262 291 S CA 1.608 59.717 58.200 -0.151 0.000 0.969 291 S CB -1.474 61.715 63.200 -0.018 0.000 1.136 291 S HN 1.021 nan 8.310 nan 0.000 0.635 292 W N 1.965 123.059 121.300 -0.344 0.000 2.296 292 W HA 0.634 5.292 4.660 -0.003 0.000 0.333 292 W C -0.228 176.158 176.519 -0.222 0.000 0.931 292 W CA -1.196 56.013 57.345 -0.227 0.000 1.538 292 W CB -0.272 29.123 29.460 -0.107 0.000 1.417 292 W HN 0.084 nan 8.180 nan 0.000 0.380 293 F N 2.003 121.986 119.950 0.056 0.000 2.578 293 F HA 0.233 4.758 4.527 -0.003 0.000 0.376 293 F C 1.198 177.016 175.800 0.029 0.000 1.085 293 F CA 0.435 58.454 58.000 0.031 0.000 1.260 293 F CB 0.515 39.497 39.000 -0.030 0.000 1.095 293 F HN -0.050 nan 8.300 nan 0.000 0.573 294 T N 4.411 119.104 114.554 0.232 0.000 3.031 294 T HA 0.225 4.574 4.350 -0.003 0.000 0.305 294 T C -1.576 173.235 174.700 0.185 0.000 0.985 294 T CA -0.520 61.673 62.100 0.155 0.000 1.008 294 T CB 0.012 68.961 68.868 0.135 0.000 1.005 294 T HN 0.369 nan 8.240 nan 0.000 0.444 295 Y N 6.464 126.771 120.300 0.011 0.000 2.600 295 Y HA 0.296 4.845 4.550 -0.003 0.000 0.351 295 Y C 0.732 176.656 175.900 0.040 0.000 1.042 295 Y CA -1.041 57.080 58.100 0.036 0.000 1.333 295 Y CB -0.300 38.167 38.460 0.013 0.000 1.172 295 Y HN 0.865 nan 8.280 nan 0.000 0.517 296 E N 3.972 124.055 120.200 -0.196 0.000 2.504 296 E HA -0.287 4.061 4.350 -0.003 0.000 0.183 296 E C 0.993 177.514 176.600 -0.132 0.000 1.857 296 E CA 0.652 56.914 56.400 -0.230 0.000 0.670 296 E CB -1.575 27.883 29.700 -0.404 0.000 1.024 296 E HN 1.169 nan 8.360 nan 0.000 0.322 297 G N 2.095 110.865 108.800 -0.051 0.000 2.507 297 G HA2 -0.383 3.575 3.960 -0.003 0.000 0.240 297 G HA3 -0.383 3.575 3.960 -0.003 0.000 0.240 297 G C 0.088 174.999 174.900 0.018 0.000 1.119 297 G CA 0.646 45.737 45.100 -0.016 0.000 0.664 297 G HN 0.589 nan 8.290 nan 0.000 0.516 298 E N 2.402 122.617 120.200 0.024 0.000 2.167 298 E HA 0.369 4.717 4.350 -0.003 0.000 0.284 298 E C 0.900 177.529 176.600 0.048 0.000 1.016 298 E CA -0.111 56.328 56.400 0.064 0.000 0.817 298 E CB 1.012 30.779 29.700 0.112 0.000 1.080 298 E HN 0.877 nan 8.360 nan 0.000 0.397 299 Q N 2.038 121.862 119.800 0.041 0.000 2.249 299 Q HA 0.294 4.633 4.340 -0.003 0.000 0.226 299 Q C 0.087 175.931 176.000 -0.260 0.000 0.983 299 Q CA -0.641 55.170 55.803 0.014 0.000 0.930 299 Q CB 1.025 29.861 28.738 0.164 0.000 1.193 299 Q HN 0.285 nan 8.270 nan 0.000 0.508 300 L N -1.064 119.965 121.223 -0.324 0.000 2.586 300 L HA 0.545 4.884 4.340 -0.003 0.000 0.204 300 L C 0.854 177.554 176.870 -0.284 0.000 1.053 300 L CA 1.237 55.617 54.840 -0.767 0.000 0.856 300 L CB -0.357 41.383 42.059 -0.531 0.000 1.192 300 L HN 0.999 nan 8.230 nan 0.000 0.484 301 G N -1.053 107.635 108.800 -0.188 0.000 2.320 301 G HA2 0.412 4.371 3.960 -0.003 0.000 0.297 301 G HA3 0.412 4.371 3.960 -0.003 0.000 0.297 301 G C -1.477 173.104 174.900 -0.533 0.000 1.344 301 G CA 0.052 44.961 45.100 -0.318 0.000 0.851 301 G HN 0.188 nan 8.290 nan 0.000 0.567 302 Q N -0.784 118.541 119.800 -0.791 0.000 2.340 302 Q HA 0.804 5.143 4.340 -0.003 0.000 0.259 302 Q C 0.595 176.425 176.000 -0.284 0.000 0.964 302 Q CA 0.182 55.495 55.803 -0.816 0.000 0.900 302 Q CB 1.131 29.216 28.738 -1.088 0.000 1.228 302 Q HN 2.757 nan 8.270 nan 0.000 0.449 303 G N 0.348 109.085 108.800 -0.106 0.000 3.439 303 G HA2 0.364 4.322 3.960 -0.003 0.000 0.686 303 G HA3 0.364 4.322 3.960 -0.003 0.000 0.686 303 G C 0.730 175.757 174.900 0.212 0.000 1.075 303 G CA 0.282 45.416 45.100 0.057 0.000 0.926 303 G HN 1.708 nan 8.290 nan 0.000 0.485 304 K N 0.877 121.514 120.400 0.394 0.000 2.207 304 K HA -0.204 4.114 4.320 -0.003 0.000 0.208 304 K C 2.104 178.724 176.600 0.033 0.000 1.046 304 K CA 2.681 59.086 56.287 0.197 0.000 0.929 304 K CB -0.384 32.190 32.500 0.123 0.000 0.720 304 K HN 1.042 nan 8.250 nan 0.000 0.463 305 E N 0.536 120.767 120.200 0.052 0.000 2.285 305 E HA -0.036 4.313 4.350 -0.003 0.000 0.194 305 E C 1.586 178.197 176.600 0.020 0.000 0.997 305 E CA 0.905 57.318 56.400 0.022 0.000 0.845 305 E CB 0.057 29.772 29.700 0.024 0.000 0.782 305 E HN 0.680 nan 8.360 nan 0.000 0.491 306 N N -0.413 118.303 118.700 0.026 0.000 2.409 306 N HA 0.048 4.786 4.740 -0.003 0.000 0.174 306 N C 1.053 176.599 175.510 0.061 0.000 1.037 306 N CA 0.928 53.991 53.050 0.022 0.000 0.898 306 N CB 0.327 38.799 38.487 -0.025 0.000 1.010 306 N HN 0.196 nan 8.380 nan 0.000 0.445 307 A N 0.675 123.528 122.820 0.054 0.000 2.238 307 A HA 0.093 4.412 4.320 -0.003 0.000 0.210 307 A C 2.145 179.746 177.584 0.028 0.000 1.179 307 A CA 0.155 52.223 52.037 0.050 0.000 0.827 307 A CB 0.007 19.019 19.000 0.020 0.000 0.856 307 A HN 0.094 nan 8.150 nan 0.000 0.488 308 R N 0.139 120.639 120.500 -0.000 0.000 2.100 308 R HA 0.053 4.391 4.340 -0.003 0.000 0.220 308 R C 1.563 177.874 176.300 0.019 0.000 1.091 308 R CA 1.165 57.252 56.100 -0.022 0.000 0.986 308 R CB -0.110 30.170 30.300 -0.034 0.000 0.888 308 R HN 0.373 nan 8.270 nan 0.000 0.444 309 K N -0.488 119.934 120.400 0.037 0.000 2.366 309 K HA -0.079 4.240 4.320 -0.003 0.000 0.198 309 K C 1.577 178.198 176.600 0.035 0.000 1.044 309 K CA 0.630 56.930 56.287 0.022 0.000 0.973 309 K CB -0.011 32.496 32.500 0.012 0.000 0.767 309 K HN 0.115 nan 8.250 nan 0.000 0.475 310 F N 1.680 121.604 119.950 -0.043 0.000 2.163 310 F HA -0.058 4.468 4.527 -0.003 0.000 0.297 310 F C 1.597 177.370 175.800 -0.046 0.000 1.094 310 F CA 1.108 59.087 58.000 -0.035 0.000 1.290 310 F CB -0.071 38.914 39.000 -0.025 0.000 1.017 310 F HN -0.152 nan 8.300 nan 0.000 0.483 311 L N -0.026 121.351 121.223 0.256 0.000 2.072 311 L HA -0.179 4.160 4.340 -0.003 0.000 0.205 311 L C 2.947 179.814 176.870 -0.004 0.000 1.079 311 L CA 1.060 55.974 54.840 0.124 0.000 0.752 311 L CB -1.448 40.633 42.059 0.038 0.000 0.906 311 L HN 0.287 nan 8.230 nan 0.000 0.436 312 L N 0.592 121.804 121.223 -0.018 0.000 2.129 312 L HA -0.194 4.145 4.340 -0.003 0.000 0.212 312 L C 2.291 179.118 176.870 -0.072 0.000 1.087 312 L CA 2.563 57.376 54.840 -0.045 0.000 0.757 312 L CB -1.398 40.640 42.059 -0.035 0.000 0.896 312 L HN 0.630 nan 8.230 nan 0.000 0.434 313 E N -1.795 118.337 120.200 -0.113 0.000 2.481 313 E HA 0.070 4.418 4.350 -0.003 0.000 0.198 313 E C -0.242 176.249 176.600 -0.182 0.000 1.027 313 E CA 0.093 56.407 56.400 -0.144 0.000 0.900 313 E CB -0.054 29.546 29.700 -0.166 0.000 0.993 313 E HN 0.705 nan 8.360 nan 0.000 0.482 314 N N 1.414 120.002 118.700 -0.186 0.000 2.804 314 N HA 0.113 4.852 4.740 -0.003 0.000 0.251 314 N C -0.254 175.216 175.510 -0.067 0.000 1.250 314 N CA -0.093 52.861 53.050 -0.160 0.000 0.820 314 N CB 1.669 39.993 38.487 -0.271 0.000 1.156 314 N HN -0.021 nan 8.380 nan 0.000 0.512 315 T N 0.078 114.595 114.554 -0.061 0.000 2.788 315 T HA -0.164 4.184 4.350 -0.003 0.000 0.268 315 T C 1.599 176.279 174.700 -0.033 0.000 1.044 315 T CA 1.323 63.394 62.100 -0.047 0.000 1.139 315 T CB 0.023 68.863 68.868 -0.046 0.000 0.867 315 T HN 0.558 nan 8.240 nan 0.000 0.454 316 D N 1.641 122.027 120.400 -0.022 0.000 2.205 316 D HA -0.153 4.485 4.640 -0.003 0.000 0.190 316 D C 2.228 178.537 176.300 0.014 0.000 1.002 316 D CA 1.406 55.406 54.000 -0.000 0.000 0.848 316 D CB -1.165 39.642 40.800 0.010 0.000 0.975 316 D HN 0.314 nan 8.370 nan 0.000 0.449 317 V N 1.560 121.498 119.914 0.040 0.000 2.295 317 V HA -0.191 3.928 4.120 -0.003 0.000 0.246 317 V C 2.792 178.844 176.094 -0.070 0.000 1.049 317 V CA 2.771 65.097 62.300 0.042 0.000 1.024 317 V CB -0.933 30.980 31.823 0.150 0.000 0.648 317 V HN 0.451 nan 8.190 nan 0.000 0.447 318 A N 0.278 123.066 122.820 -0.054 0.000 1.881 318 A HA -0.395 3.924 4.320 -0.003 0.000 0.219 318 A C 1.960 179.477 177.584 -0.112 0.000 1.215 318 A CA 2.871 54.851 52.037 -0.095 0.000 0.648 318 A CB -1.411 17.552 19.000 -0.063 0.000 0.832 318 A HN 0.776 nan 8.150 nan 0.000 0.455 319 N N -0.912 117.742 118.700 -0.075 0.000 2.021 319 N HA -0.269 4.469 4.740 -0.003 0.000 0.198 319 N C 1.956 177.420 175.510 -0.077 0.000 1.041 319 N CA 1.567 54.575 53.050 -0.070 0.000 0.862 319 N CB -0.290 38.172 38.487 -0.043 0.000 1.048 319 N HN 0.751 nan 8.380 nan 0.000 0.427 320 E N 0.660 120.829 120.200 -0.052 0.000 2.086 320 E HA -0.262 4.086 4.350 -0.003 0.000 0.205 320 E C 1.823 178.377 176.600 -0.077 0.000 1.027 320 E CA 1.512 57.901 56.400 -0.017 0.000 0.830 320 E CB -0.019 29.720 29.700 0.066 0.000 0.751 320 E HN 0.242 nan 8.360 nan 0.000 0.456 321 I N 1.400 121.843 120.570 -0.211 0.000 2.113 321 I HA -0.271 3.897 4.170 -0.003 0.000 0.238 321 I C 2.590 178.552 176.117 -0.258 0.000 1.070 321 I CA 1.841 62.971 61.300 -0.283 0.000 1.332 321 I CB -0.751 37.027 38.000 -0.370 0.000 1.044 321 I HN 0.246 nan 8.210 nan 0.000 0.402 322 E N 0.947 121.024 120.200 -0.204 0.000 2.130 322 E HA -0.330 4.018 4.350 -0.003 0.000 0.196 322 E C 2.260 178.758 176.600 -0.170 0.000 0.998 322 E CA 1.661 57.951 56.400 -0.184 0.000 0.806 322 E CB -0.057 29.559 29.700 -0.141 0.000 0.738 322 E HN 0.426 nan 8.360 nan 0.000 0.459 323 K N 0.638 120.959 120.400 -0.131 0.000 1.973 323 K HA -0.194 4.124 4.320 -0.003 0.000 0.212 323 K C 2.157 178.685 176.600 -0.121 0.000 1.047 323 K CA 1.864 58.095 56.287 -0.094 0.000 0.937 323 K CB -0.009 32.463 32.500 -0.046 0.000 0.721 323 K HN -0.021 nan 8.250 nan 0.000 0.440 324 K N 0.472 120.785 120.400 -0.145 0.000 2.113 324 K HA -0.150 4.168 4.320 -0.003 0.000 0.208 324 K C 2.122 178.463 176.600 -0.432 0.000 1.047 324 K CA 1.746 57.910 56.287 -0.206 0.000 0.928 324 K CB -0.226 32.168 32.500 -0.176 0.000 0.716 324 K HN 0.274 nan 8.250 nan 0.000 0.446 325 I N 1.183 121.436 120.570 -0.530 0.000 2.226 325 I HA -0.282 3.887 4.170 -0.003 0.000 0.245 325 I C 2.127 178.088 176.117 -0.260 0.000 1.100 325 I CA 1.364 62.365 61.300 -0.498 0.000 1.374 325 I CB -0.237 37.507 38.000 -0.426 0.000 1.057 325 I HN 0.135 nan 8.210 nan 0.000 0.413 326 K N 0.360 120.648 120.400 -0.186 0.000 2.097 326 K HA -0.130 4.188 4.320 -0.003 0.000 0.205 326 K C 2.092 178.655 176.600 -0.062 0.000 1.050 326 K CA 0.917 57.137 56.287 -0.110 0.000 0.938 326 K CB -0.034 32.412 32.500 -0.090 0.000 0.718 326 K HN 0.222 nan 8.250 nan 0.000 0.442 327 E N 1.331 121.501 120.200 -0.050 0.000 2.007 327 E HA -0.210 4.139 4.350 -0.003 0.000 0.194 327 E C 1.836 178.456 176.600 0.033 0.000 0.999 327 E CA 1.197 57.598 56.400 0.001 0.000 0.811 327 E CB -0.229 29.486 29.700 0.024 0.000 0.762 327 E HN 0.034 nan 8.360 nan 0.000 0.450 328 K N 0.678 121.114 120.400 0.060 0.000 2.448 328 K HA -0.139 4.180 4.320 -0.003 0.000 0.200 328 K C 1.368 178.036 176.600 0.112 0.000 1.045 328 K CA 1.069 57.444 56.287 0.146 0.000 0.933 328 K CB -0.121 32.543 32.500 0.274 0.000 0.755 328 K HN 0.106 nan 8.250 nan 0.000 0.481 329 L N -3.405 117.843 121.223 0.042 0.000 3.047 329 L HA 0.381 4.719 4.340 -0.003 0.000 0.218 329 L C 0.603 177.484 176.870 0.019 0.000 1.497 329 L CA -0.453 54.410 54.840 0.039 0.000 2.474 329 L CB -0.108 41.952 42.059 0.002 0.000 2.343 329 L HN 0.014 nan 8.230 nan 0.000 0.831 330 G N 0.977 109.774 108.800 -0.005 0.000 2.468 330 G HA2 0.547 4.505 3.960 -0.003 0.000 0.320 330 G HA3 0.547 4.505 3.960 -0.003 0.000 0.320 330 G C -0.041 174.848 174.900 -0.018 0.000 1.137 330 G CA -0.419 44.678 45.100 -0.006 0.000 0.984 330 G HN 0.167 nan 8.290 nan 0.000 0.462 331 I N 0.000 120.564 120.570 -0.010 0.000 2.984 331 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 331 I CA 0.000 61.292 61.300 -0.014 0.000 1.566 331 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 331 I HN 0.000 nan 8.210 nan 0.000 0.494