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 2aml_1_B DATA FIRST_RESID 2 DATA SEQUENCE KPTXXTYINE EEEXCRVILA DFQTNAEKLE SLVKNGAKEW LILATGSSLN DATA SEQUENCE AAQSAKYYIE NLADVRITIE EPFNHLYYEK LSSHLDLVIG ISQSGQSTST DATA SEQUENCE ISALERVKKE ASVPVVALTS DVTSEIAEFA DITLDIGSGK ERVGYVTKGF DATA SEQUENCE TATVLTLXLT GLHFAYKTVQ IDETRFNNEI SAFSRAIDAI PATIAETEAF DATA SEQUENCE YERWQEEFAT APKFTAIGYG PTVGTCKEFE TKFSETVRVP SQGLDLEAFX DATA SEQUENCE HGPYLEVNPQ HRIFFLETAS AVTERLVLLR DYESKYTPFT YTVKFGKGED DATA SEQUENCE DRTLVIPTDL DEYQAPFLXI LPFQILAHHI AELKGNKLTE RIYTDFGVAX DATA SEQUENCE KSKTKPGDYA 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.595 176.600 -0.008 0.000 0.988 2 K CA 0.000 56.295 56.287 0.013 0.000 0.838 2 K CB 0.000 32.518 32.500 0.031 0.000 1.064 3 P HA 0.040 nan 4.420 nan 0.000 0.269 3 P C -0.423 176.856 177.300 -0.035 0.000 1.215 3 P CA -0.027 63.012 63.100 -0.102 0.000 0.780 3 P CB 0.670 32.277 31.700 -0.155 0.000 0.898 8 Y N 1.749 122.031 120.300 -0.030 0.000 2.286 8 Y HA 0.357 4.907 4.550 0.001 0.000 0.293 8 Y C 2.216 178.106 175.900 -0.017 0.000 1.124 8 Y CA 0.093 58.186 58.100 -0.011 0.000 1.178 8 Y CB -0.572 37.891 38.460 0.005 0.000 1.010 8 Y HN 0.250 nan 8.280 nan 0.000 0.536 9 I N 0.225 120.843 120.570 0.081 0.000 2.208 9 I HA -0.346 3.824 4.170 0.001 0.000 0.245 9 I C 1.660 177.779 176.117 0.004 0.000 1.097 9 I CA 1.368 62.680 61.300 0.019 0.000 1.363 9 I CB -0.333 37.636 38.000 -0.051 0.000 1.051 9 I HN 0.238 nan 8.210 nan 0.000 0.413 10 N N 0.626 119.313 118.700 -0.021 0.000 2.453 10 N HA -0.132 4.608 4.740 0.001 0.000 0.183 10 N C 1.381 176.895 175.510 0.007 0.000 1.041 10 N CA 0.922 53.959 53.050 -0.021 0.000 0.900 10 N CB -0.097 38.362 38.487 -0.047 0.000 0.961 10 N HN 0.514 nan 8.380 nan 0.000 0.443 11 E N 0.279 120.501 120.200 0.038 0.000 2.447 11 E HA 0.026 4.376 4.350 0.001 0.000 0.195 11 E C 1.076 177.723 176.600 0.078 0.000 1.028 11 E CA -0.012 56.428 56.400 0.067 0.000 0.876 11 E CB 0.228 30.002 29.700 0.122 0.000 0.885 11 E HN 0.421 nan 8.360 nan 0.000 0.500 12 E N 1.284 121.527 120.200 0.072 0.000 2.110 12 E HA -0.224 4.126 4.350 0.001 0.000 0.193 12 E C 1.952 178.600 176.600 0.081 0.000 0.988 12 E CA 0.864 57.311 56.400 0.078 0.000 0.804 12 E CB 0.067 29.802 29.700 0.058 0.000 0.745 12 E HN 0.263 nan 8.360 nan 0.000 0.458 13 E N 1.354 121.591 120.200 0.062 0.000 2.023 13 E HA -0.200 4.150 4.350 0.001 0.000 0.196 13 E C 1.070 177.715 176.600 0.076 0.000 1.003 13 E CA 0.869 57.312 56.400 0.070 0.000 0.809 13 E CB 0.096 29.826 29.700 0.049 0.000 0.755 13 E HN 0.004 nan 8.360 nan 0.000 0.449 17 R N 1.764 122.309 120.500 0.075 0.000 2.083 17 R HA -0.132 4.208 4.340 0.001 0.000 0.237 17 R C 1.717 178.048 176.300 0.053 0.000 1.137 17 R CA 2.314 58.453 56.100 0.064 0.000 0.951 17 R CB -0.251 30.086 30.300 0.063 0.000 0.851 17 R HN 0.434 nan 8.270 nan 0.000 0.434 18 V N 1.138 121.081 119.914 0.048 0.000 2.307 18 V HA -0.243 3.877 4.120 0.001 0.000 0.245 18 V C 2.358 178.480 176.094 0.045 0.000 1.045 18 V CA 1.841 64.167 62.300 0.043 0.000 1.024 18 V CB -0.339 31.506 31.823 0.037 0.000 0.651 18 V HN 0.331 nan 8.190 nan 0.000 0.449 19 I N -0.517 120.071 120.570 0.031 0.000 2.163 19 I HA -0.264 3.906 4.170 0.001 0.000 0.243 19 I C 2.367 178.522 176.117 0.063 0.000 1.085 19 I CA 1.462 62.775 61.300 0.022 0.000 1.347 19 I CB -0.351 37.627 38.000 -0.037 0.000 1.044 19 I HN 0.301 nan 8.210 nan 0.000 0.408 20 L N 0.915 122.152 121.223 0.023 0.000 2.141 20 L HA -0.094 4.246 4.340 0.001 0.000 0.209 20 L C 2.414 179.434 176.870 0.250 0.000 1.094 20 L CA 1.892 56.778 54.840 0.077 0.000 0.763 20 L CB -0.660 41.391 42.059 -0.014 0.000 0.908 20 L HN 0.179 nan 8.230 nan 0.000 0.437 21 A N -1.483 121.421 122.820 0.141 0.000 2.014 21 A HA -0.071 4.250 4.320 0.001 0.000 0.218 21 A C 1.381 179.008 177.584 0.072 0.000 1.163 21 A CA 1.512 53.612 52.037 0.106 0.000 0.652 21 A CB -0.281 18.757 19.000 0.063 0.000 0.808 21 A HN 0.496 nan 8.150 nan 0.000 0.449 22 D N -1.415 119.038 120.400 0.087 0.000 2.479 22 D HA 0.139 4.779 4.640 0.001 0.000 0.218 22 D C 0.975 177.277 176.300 0.004 0.000 1.177 22 D CA -0.178 53.831 54.000 0.015 0.000 0.830 22 D CB -0.190 40.621 40.800 0.019 0.000 1.014 22 D HN 0.574 nan 8.370 nan 0.000 0.503 23 F N 0.712 120.643 119.950 -0.031 0.000 2.407 23 F HA 0.047 4.574 4.527 0.001 0.000 0.299 23 F C 1.815 177.574 175.800 -0.069 0.000 1.097 23 F CA 0.676 58.648 58.000 -0.047 0.000 1.422 23 F CB -0.468 38.499 39.000 -0.055 0.000 1.067 23 F HN -0.181 nan 8.300 nan 0.000 0.539 24 Q N 0.894 120.281 119.800 -0.687 0.000 2.224 24 Q HA -0.119 4.221 4.340 0.001 0.000 0.203 24 Q C 2.286 178.047 176.000 -0.397 0.000 0.970 24 Q CA 2.032 57.418 55.803 -0.695 0.000 0.865 24 Q CB -0.479 27.891 28.738 -0.613 0.000 0.922 24 Q HN 0.708 nan 8.270 nan 0.000 0.445 25 T N -0.822 113.598 114.554 -0.224 0.000 2.812 25 T HA -0.081 4.270 4.350 0.001 0.000 0.264 25 T C 1.605 176.250 174.700 -0.091 0.000 1.042 25 T CA 1.170 63.191 62.100 -0.133 0.000 1.140 25 T CB -0.181 68.636 68.868 -0.085 0.000 0.870 25 T HN 0.088 nan 8.240 nan 0.000 0.445 26 N N 2.216 120.880 118.700 -0.059 0.000 2.142 26 N HA 0.118 4.859 4.740 0.001 0.000 0.186 26 N C 2.250 177.751 175.510 -0.016 0.000 1.023 26 N CA 1.471 54.506 53.050 -0.025 0.000 0.852 26 N CB -0.838 37.652 38.487 0.004 0.000 0.998 26 N HN 0.617 nan 8.380 nan 0.000 0.424 27 A N 1.177 123.980 122.820 -0.029 0.000 1.902 27 A HA -0.149 4.171 4.320 0.001 0.000 0.217 27 A C 2.089 179.685 177.584 0.020 0.000 1.181 27 A CA 1.441 53.494 52.037 0.028 0.000 0.623 27 A CB -0.509 18.502 19.000 0.018 0.000 0.818 27 A HN 0.345 nan 8.150 nan 0.000 0.443 28 E N -0.206 119.935 120.200 -0.098 0.000 2.077 28 E HA -0.186 4.164 4.350 0.001 0.000 0.193 28 E C 2.055 178.659 176.600 0.007 0.000 0.989 28 E CA 1.352 57.738 56.400 -0.022 0.000 0.800 28 E CB -0.126 29.534 29.700 -0.065 0.000 0.746 28 E HN 0.593 nan 8.360 nan 0.000 0.452 29 K N 0.675 121.068 120.400 -0.013 0.000 2.032 29 K HA -0.170 4.150 4.320 0.001 0.000 0.209 29 K C 2.305 178.906 176.600 0.001 0.000 1.048 29 K CA 1.059 57.340 56.287 -0.010 0.000 0.927 29 K CB -0.249 32.238 32.500 -0.022 0.000 0.712 29 K HN 0.113 nan 8.250 nan 0.000 0.441 30 L N 1.618 122.848 121.223 0.011 0.000 2.017 30 L HA -0.237 4.103 4.340 0.001 0.000 0.208 30 L C 1.990 178.901 176.870 0.069 0.000 1.073 30 L CA 1.679 56.521 54.840 0.004 0.000 0.745 30 L CB -0.133 41.915 42.059 -0.018 0.000 0.894 30 L HN 0.169 nan 8.230 nan 0.000 0.432 31 E N -0.313 119.978 120.200 0.152 0.000 2.160 31 E HA -0.239 4.111 4.350 0.001 0.000 0.195 31 E C 2.210 178.864 176.600 0.090 0.000 0.991 31 E CA 1.503 58.015 56.400 0.187 0.000 0.810 31 E CB -0.166 29.636 29.700 0.169 0.000 0.742 31 E HN 0.712 nan 8.360 nan 0.000 0.466 32 S N 0.598 116.328 115.700 0.049 0.000 2.419 32 S HA -0.095 4.375 4.470 0.001 0.000 0.233 32 S C 1.925 176.535 174.600 0.017 0.000 1.016 32 S CA 0.656 58.869 58.200 0.021 0.000 0.974 32 S CB -0.275 62.928 63.200 0.006 0.000 0.786 32 S HN 0.200 nan 8.310 nan 0.000 0.492 33 L N 1.323 122.556 121.223 0.017 0.000 2.313 33 L HA 0.164 4.505 4.340 0.001 0.000 0.214 33 L C 0.598 177.480 176.870 0.019 0.000 1.119 33 L CA 0.429 55.270 54.840 0.003 0.000 0.809 33 L CB -0.008 42.036 42.059 -0.026 0.000 0.933 33 L HN 0.433 nan 8.230 nan 0.000 0.449 34 V N -5.253 114.696 119.914 0.059 0.000 2.464 34 V HA 0.191 4.311 4.120 0.001 0.000 0.255 34 V C 0.773 176.927 176.094 0.099 0.000 0.946 34 V CA -0.634 61.723 62.300 0.095 0.000 0.988 34 V CB 0.488 32.403 31.823 0.154 0.000 1.210 34 V HN -0.085 nan 8.190 nan 0.000 0.523 35 K N 0.343 120.770 120.400 0.045 0.000 2.362 35 K HA 0.044 4.365 4.320 0.001 0.000 0.200 35 K C 1.862 178.458 176.600 -0.007 0.000 1.046 35 K CA 1.448 57.740 56.287 0.010 0.000 0.952 35 K CB -0.768 31.731 32.500 -0.002 0.000 0.753 35 K HN 1.098 nan 8.250 nan 0.000 0.466 36 N N 0.323 119.035 118.700 0.021 0.000 2.251 36 N HA 0.414 5.154 4.740 0.001 0.000 0.217 36 N C 0.682 176.219 175.510 0.045 0.000 1.124 36 N CA 0.386 53.446 53.050 0.017 0.000 0.843 36 N CB 0.064 38.567 38.487 0.027 0.000 1.024 36 N HN 0.590 nan 8.380 nan 0.000 0.501 37 G N -1.920 106.924 108.800 0.072 0.000 2.757 37 G HA2 0.481 4.441 3.960 0.001 0.000 0.638 37 G HA3 0.481 4.441 3.960 0.001 0.000 0.638 37 G C -0.285 174.832 174.900 0.361 0.000 1.344 37 G CA -0.254 44.966 45.100 0.200 0.000 0.855 37 G HN 1.719 nan 8.290 nan 0.000 0.537 38 A N -0.880 122.267 122.820 0.546 0.000 2.626 38 A HA 0.706 5.027 4.320 0.001 0.000 0.293 38 A C 0.468 178.346 177.584 0.491 0.000 1.111 38 A CA 0.823 53.133 52.037 0.456 0.000 0.874 38 A CB 0.930 20.157 19.000 0.379 0.000 1.451 38 A HN 1.504 nan 8.150 nan 0.000 0.396 39 K N 0.416 120.991 120.400 0.291 0.000 2.155 39 K HA 0.081 4.401 4.320 0.001 0.000 0.203 39 K C 0.400 177.083 176.600 0.138 0.000 1.052 39 K CA 1.276 57.668 56.287 0.175 0.000 0.948 39 K CB 0.093 32.660 32.500 0.111 0.000 0.728 39 K HN 0.752 nan 8.250 nan 0.000 0.448 40 E N -0.464 119.880 120.200 0.240 0.000 2.185 40 E HA 0.246 4.596 4.350 0.001 0.000 0.261 40 E C -1.327 175.504 176.600 0.384 0.000 0.879 40 E CA -0.459 56.070 56.400 0.216 0.000 0.756 40 E CB 1.103 30.904 29.700 0.168 0.000 1.152 40 E HN 0.177 nan 8.360 nan 0.000 0.416 41 W N 2.648 123.935 121.300 -0.021 0.000 2.606 41 W HA 0.453 5.114 4.660 0.001 0.000 0.332 41 W C -0.301 176.194 176.519 -0.039 0.000 1.052 41 W CA -0.964 56.353 57.345 -0.047 0.000 1.223 41 W CB 0.659 30.066 29.460 -0.088 0.000 1.383 41 W HN 0.292 nan 8.180 nan 0.000 0.524 42 L N 4.464 125.782 121.223 0.159 0.000 2.325 42 L HA 0.629 4.969 4.340 0.001 0.000 0.281 42 L C -1.001 175.878 176.870 0.015 0.000 1.004 42 L CA -0.629 54.244 54.840 0.055 0.000 0.823 42 L CB 0.736 42.788 42.059 -0.013 0.000 1.236 42 L HN 0.328 nan 8.230 nan 0.000 0.415 43 I N 6.161 126.741 120.570 0.017 0.000 2.354 43 I HA 0.353 4.523 4.170 0.001 0.000 0.292 43 I C -0.796 175.295 176.117 -0.044 0.000 0.989 43 I CA -0.538 60.761 61.300 -0.003 0.000 1.188 43 I CB 1.542 39.564 38.000 0.037 0.000 1.342 43 I HN 0.483 nan 8.210 nan 0.000 0.457 44 L N 6.784 127.971 121.223 -0.060 0.000 2.298 44 L HA 0.838 5.179 4.340 0.001 0.000 0.284 44 L C -0.203 176.663 176.870 -0.006 0.000 1.013 44 L CA -0.205 54.597 54.840 -0.064 0.000 0.824 44 L CB 1.502 43.497 42.059 -0.107 0.000 1.221 44 L HN 0.762 nan 8.230 nan 0.000 0.418 45 A N 2.189 125.023 122.820 0.024 0.000 2.597 45 A HA 0.769 5.089 4.320 0.001 0.000 0.292 45 A C -1.026 176.599 177.584 0.068 0.000 1.057 45 A CA -0.441 51.624 52.037 0.046 0.000 0.674 45 A CB 2.196 21.221 19.000 0.042 0.000 1.278 45 A HN 0.426 nan 8.150 nan 0.000 0.416 46 T N -0.649 113.951 114.554 0.076 0.000 2.883 46 T HA 0.715 5.065 4.350 0.001 0.000 0.296 46 T C 0.805 175.555 174.700 0.083 0.000 1.117 46 T CA 1.335 63.485 62.100 0.084 0.000 1.006 46 T CB 1.045 69.967 68.868 0.091 0.000 1.191 46 T HN 2.775 nan 8.240 nan 0.000 0.508 47 G N 2.144 110.990 108.800 0.076 0.000 2.596 47 G HA2 -0.299 3.661 3.960 0.001 0.000 0.295 47 G HA3 -0.299 3.661 3.960 0.001 0.000 0.295 47 G C 1.247 176.205 174.900 0.096 0.000 1.240 47 G CA 0.792 45.934 45.100 0.070 0.000 0.985 47 G HN 1.073 nan 8.290 nan 0.000 0.555 48 S N 0.060 115.825 115.700 0.108 0.000 2.399 48 S HA -0.070 4.401 4.470 0.001 0.000 0.231 48 S C 2.660 177.423 174.600 0.272 0.000 1.022 48 S CA 1.904 60.223 58.200 0.198 0.000 0.983 48 S CB -0.337 62.975 63.200 0.187 0.000 0.803 48 S HN 0.686 nan 8.310 nan 0.000 0.480 49 S N 1.533 117.328 115.700 0.159 0.000 2.368 49 S HA -0.006 4.465 4.470 0.001 0.000 0.225 49 S C 1.793 176.451 174.600 0.097 0.000 1.030 49 S CA 0.896 59.160 58.200 0.106 0.000 0.999 49 S CB -0.371 62.872 63.200 0.071 0.000 0.844 49 S HN 0.485 nan 8.310 nan 0.000 0.459 50 L N 2.055 123.340 121.223 0.103 0.000 2.056 50 L HA -0.134 4.206 4.340 0.001 0.000 0.207 50 L C 1.776 178.717 176.870 0.119 0.000 1.078 50 L CA 1.399 56.294 54.840 0.092 0.000 0.749 50 L CB -0.456 41.654 42.059 0.085 0.000 0.901 50 L HN 0.194 nan 8.230 nan 0.000 0.433 51 N N 0.702 119.508 118.700 0.177 0.000 2.166 51 N HA -0.174 4.567 4.740 0.001 0.000 0.186 51 N C 1.826 177.536 175.510 0.332 0.000 1.019 51 N CA 1.500 54.700 53.050 0.251 0.000 0.856 51 N CB -0.533 38.114 38.487 0.266 0.000 0.993 51 N HN 0.538 nan 8.380 nan 0.000 0.426 52 A N 1.102 124.086 122.820 0.274 0.000 1.873 52 A HA 0.068 4.388 4.320 0.001 0.000 0.215 52 A C 2.407 179.964 177.584 -0.046 0.000 1.186 52 A CA 1.854 53.829 52.037 -0.104 0.000 0.616 52 A CB -0.883 17.916 19.000 -0.335 0.000 0.823 52 A HN 0.307 nan 8.150 nan 0.000 0.442 53 A N -0.870 121.954 122.820 0.007 0.000 1.908 53 A HA -0.236 4.084 4.320 0.001 0.000 0.218 53 A C 2.158 179.745 177.584 0.005 0.000 1.181 53 A CA 2.214 54.255 52.037 0.007 0.000 0.627 53 A CB -0.557 18.456 19.000 0.022 0.000 0.818 53 A HN 0.543 nan 8.150 nan 0.000 0.445 54 Q N 0.135 119.957 119.800 0.037 0.000 2.170 54 Q HA -0.080 4.260 4.340 0.001 0.000 0.203 54 Q C 2.091 178.122 176.000 0.052 0.000 0.976 54 Q CA 2.029 57.848 55.803 0.027 0.000 0.858 54 Q CB -0.432 28.350 28.738 0.074 0.000 0.907 54 Q HN 0.553 nan 8.270 nan 0.000 0.433 55 S N -0.607 115.149 115.700 0.095 0.000 2.406 55 S HA 0.021 4.491 4.470 0.001 0.000 0.228 55 S C 1.635 176.297 174.600 0.104 0.000 1.020 55 S CA 0.845 59.121 58.200 0.128 0.000 0.965 55 S CB -0.126 63.173 63.200 0.166 0.000 0.798 55 S HN 0.565 nan 8.310 nan 0.000 0.488 56 A N 1.097 123.946 122.820 0.048 0.000 2.169 56 A HA 0.210 4.531 4.320 0.001 0.000 0.210 56 A C 1.823 179.452 177.584 0.075 0.000 1.168 56 A CA 0.546 52.622 52.037 0.065 0.000 0.813 56 A CB -0.221 18.784 19.000 0.008 0.000 0.861 56 A HN 0.418 nan 8.150 nan 0.000 0.481 57 K N -0.692 119.679 120.400 -0.047 0.000 2.001 57 K HA -0.231 4.089 4.320 0.001 0.000 0.214 57 K C 1.522 178.009 176.600 -0.188 0.000 1.050 57 K CA 2.222 58.385 56.287 -0.207 0.000 0.934 57 K CB -0.432 31.808 32.500 -0.433 0.000 0.718 57 K HN 0.433 nan 8.250 nan 0.000 0.443 58 Y N -0.658 119.722 120.300 0.133 0.000 2.373 58 Y HA -0.132 4.419 4.550 0.001 0.000 0.293 58 Y C 2.181 178.153 175.900 0.120 0.000 1.129 58 Y CA 0.981 59.172 58.100 0.151 0.000 1.226 58 Y CB -0.732 37.896 38.460 0.281 0.000 1.000 58 Y HN 0.238 nan 8.280 nan 0.000 0.549 59 Y N 0.432 120.860 120.300 0.214 0.000 2.128 59 Y HA -0.279 4.271 4.550 0.001 0.000 0.284 59 Y C 2.115 178.001 175.900 -0.023 0.000 1.154 59 Y CA 1.671 59.832 58.100 0.103 0.000 1.149 59 Y CB -0.562 37.994 38.460 0.160 0.000 0.976 59 Y HN 0.045 nan 8.280 nan 0.000 0.505 60 I N 0.245 120.849 120.570 0.056 0.000 2.142 60 I HA -0.304 3.866 4.170 0.001 0.000 0.240 60 I C 2.252 178.236 176.117 -0.221 0.000 1.078 60 I CA 1.900 63.150 61.300 -0.084 0.000 1.343 60 I CB -0.514 37.417 38.000 -0.114 0.000 1.046 60 I HN 0.281 nan 8.210 nan 0.000 0.405 61 E N 0.523 120.604 120.200 -0.198 0.000 2.204 61 E HA -0.247 4.103 4.350 0.001 0.000 0.195 61 E C 1.740 178.229 176.600 -0.185 0.000 0.990 61 E CA 1.205 57.497 56.400 -0.181 0.000 0.821 61 E CB -0.280 29.377 29.700 -0.073 0.000 0.750 61 E HN 0.422 nan 8.360 nan 0.000 0.477 62 N N 0.613 119.144 118.700 -0.282 0.000 2.244 62 N HA -0.106 4.634 4.740 0.001 0.000 0.183 62 N C 1.559 176.870 175.510 -0.332 0.000 1.016 62 N CA 0.926 53.722 53.050 -0.423 0.000 0.866 62 N CB 0.119 38.067 38.487 -0.900 0.000 0.980 62 N HN 0.095 nan 8.380 nan 0.000 0.430 63 L N -1.143 119.886 121.223 -0.323 0.000 2.316 63 L HA 0.388 4.729 4.340 0.001 0.000 0.207 63 L C 0.860 177.677 176.870 -0.088 0.000 1.070 63 L CA 0.070 54.784 54.840 -0.210 0.000 0.820 63 L CB -0.276 41.639 42.059 -0.240 0.000 0.992 63 L HN 0.087 nan 8.230 nan 0.000 0.466 64 A N -0.415 122.361 122.820 -0.073 0.000 2.281 64 A HA 0.285 4.605 4.320 0.001 0.000 0.329 64 A C -0.762 176.808 177.584 -0.024 0.000 1.122 64 A CA -0.386 51.667 52.037 0.026 0.000 0.850 64 A CB 0.760 19.844 19.000 0.141 0.000 1.207 64 A HN 0.097 nan 8.150 nan 0.000 0.495 65 D N 0.869 121.292 120.400 0.039 0.000 2.619 65 D HA 0.403 5.043 4.640 0.001 0.000 0.224 65 D C -0.928 175.366 176.300 -0.009 0.000 1.133 65 D CA 0.488 54.495 54.000 0.012 0.000 1.017 65 D CB -0.391 40.432 40.800 0.038 0.000 1.077 65 D HN 0.133 nan 8.370 nan 0.000 0.503 66 V N 2.991 122.820 119.914 -0.142 0.000 2.808 66 V HA 0.482 4.602 4.120 0.001 0.000 0.308 66 V C -0.173 175.733 176.094 -0.313 0.000 1.099 66 V CA -0.931 61.160 62.300 -0.348 0.000 0.920 66 V CB 2.441 33.796 31.823 -0.780 0.000 1.014 66 V HN 0.209 nan 8.190 nan 0.000 0.425 67 R N 4.006 124.346 120.500 -0.266 0.000 2.480 67 R HA 0.715 5.056 4.340 0.001 0.000 0.306 67 R C -1.315 174.883 176.300 -0.170 0.000 0.958 67 R CA -0.593 55.409 56.100 -0.164 0.000 0.861 67 R CB 2.268 32.535 30.300 -0.054 0.000 1.171 67 R HN 0.581 nan 8.270 nan 0.000 0.445 68 I N 2.011 122.488 120.570 -0.155 0.000 2.378 68 I HA 0.270 4.441 4.170 0.001 0.000 0.291 68 I C -0.142 175.964 176.117 -0.018 0.000 0.992 68 I CA -0.501 60.754 61.300 -0.074 0.000 1.154 68 I CB 2.258 40.180 38.000 -0.130 0.000 1.315 68 I HN 0.439 nan 8.210 nan 0.000 0.448 69 T N 7.080 121.657 114.554 0.038 0.000 2.794 69 T HA 0.588 4.939 4.350 0.001 0.000 0.280 69 T C -0.137 174.582 174.700 0.033 0.000 0.987 69 T CA -0.305 61.819 62.100 0.039 0.000 0.993 69 T CB 1.040 69.945 68.868 0.062 0.000 0.939 69 T HN 0.263 nan 8.240 nan 0.000 0.449 70 I N 3.424 124.009 120.570 0.025 0.000 2.339 70 I HA 0.401 4.572 4.170 0.001 0.000 0.290 70 I C 0.008 176.148 176.117 0.039 0.000 0.994 70 I CA -0.670 60.645 61.300 0.024 0.000 1.191 70 I CB 1.209 39.220 38.000 0.020 0.000 1.343 70 I HN 0.376 nan 8.210 nan 0.000 0.458 71 E N 5.735 125.950 120.200 0.025 0.000 2.256 71 E HA 0.284 4.635 4.350 0.001 0.000 0.268 71 E C -0.894 175.749 176.600 0.072 0.000 0.877 71 E CA -0.830 55.606 56.400 0.060 0.000 0.757 71 E CB 2.280 32.015 29.700 0.059 0.000 1.183 71 E HN 0.395 nan 8.360 nan 0.000 0.418 72 E N 3.620 123.892 120.200 0.119 0.000 2.480 72 E HA -0.006 4.345 4.350 0.001 0.000 0.258 72 E C -1.508 175.208 176.600 0.194 0.000 0.984 72 E CA -1.159 55.331 56.400 0.150 0.000 0.930 72 E CB 0.748 30.552 29.700 0.174 0.000 0.936 72 E HN 0.232 nan 8.360 nan 0.000 0.466 73 P HA -0.124 nan 4.420 nan 0.000 0.220 73 P C 1.459 178.909 177.300 0.251 0.000 1.152 73 P CA 0.761 63.967 63.100 0.177 0.000 0.812 73 P CB 0.032 31.800 31.700 0.114 0.000 0.792 74 F N 2.221 122.265 119.950 0.156 0.000 2.084 74 F HA -0.159 4.368 4.527 0.001 0.000 0.296 74 F C 2.146 178.128 175.800 0.304 0.000 1.111 74 F CA 1.825 59.962 58.000 0.228 0.000 1.224 74 F CB -1.093 38.040 39.000 0.222 0.000 0.991 74 F HN -0.187 nan 8.300 nan 0.000 0.471 75 N N -0.466 118.505 118.700 0.451 0.000 2.094 75 N HA -0.299 4.441 4.740 0.001 0.000 0.191 75 N C 2.245 177.887 175.510 0.220 0.000 1.023 75 N CA 1.851 55.112 53.050 0.353 0.000 0.857 75 N CB -0.637 38.042 38.487 0.321 0.000 1.013 75 N HN 0.513 nan 8.380 nan 0.000 0.426 76 H N -0.289 118.840 119.070 0.098 0.000 2.321 76 H HA -0.119 4.437 4.556 0.001 0.000 0.300 76 H C 2.030 177.312 175.328 -0.076 0.000 1.087 76 H CA 1.646 57.711 56.048 0.028 0.000 1.319 76 H CB -0.329 29.447 29.762 0.023 0.000 1.379 76 H HN 0.302 nan 8.280 nan 0.000 0.501 77 L N 0.459 121.608 121.223 -0.124 0.000 2.017 77 L HA -0.213 4.127 4.340 0.001 0.000 0.208 77 L C 1.866 178.375 176.870 -0.601 0.000 1.073 77 L CA 1.731 56.330 54.840 -0.402 0.000 0.745 77 L CB -0.910 40.826 42.059 -0.538 0.000 0.894 77 L HN 0.195 nan 8.230 nan 0.000 0.432 78 Y N -2.810 117.241 120.300 -0.413 0.000 2.503 78 Y HA 0.015 4.565 4.550 0.001 0.000 0.278 78 Y C 1.311 176.715 175.900 -0.827 0.000 1.111 78 Y CA 0.862 58.559 58.100 -0.671 0.000 1.270 78 Y CB 0.020 37.914 38.460 -0.943 0.000 1.063 78 Y HN 0.180 nan 8.280 nan 0.000 0.548 79 Y N -1.685 118.567 120.300 -0.080 0.000 2.441 79 Y HA 0.223 4.773 4.550 0.001 0.000 0.266 79 Y C 0.644 176.482 175.900 -0.104 0.000 1.093 79 Y CA -0.538 57.525 58.100 -0.062 0.000 1.246 79 Y CB 0.566 39.016 38.460 -0.016 0.000 1.262 79 Y HN -0.267 nan 8.280 nan 0.000 0.518 80 E N 1.625 121.773 120.200 -0.087 0.000 2.283 80 E HA 0.283 4.633 4.350 0.001 0.000 0.271 80 E C -0.676 175.774 176.600 -0.250 0.000 1.031 80 E CA -0.421 55.877 56.400 -0.169 0.000 0.868 80 E CB 1.372 30.899 29.700 -0.288 0.000 1.094 80 E HN 0.190 nan 8.360 nan 0.000 0.401 81 K N 1.414 121.731 120.400 -0.138 0.000 2.118 81 K HA 0.376 4.697 4.320 0.001 0.000 0.267 81 K C 0.102 176.656 176.600 -0.078 0.000 0.991 81 K CA -0.594 55.628 56.287 -0.108 0.000 0.916 81 K CB 1.038 33.511 32.500 -0.045 0.000 1.041 81 K HN 0.256 nan 8.250 nan 0.000 0.455 82 L N 1.929 123.122 121.223 -0.050 0.000 2.410 82 L HA 0.037 4.377 4.340 0.001 0.000 0.273 82 L C 0.703 177.587 176.870 0.023 0.000 1.152 82 L CA -0.066 54.793 54.840 0.032 0.000 0.855 82 L CB 1.192 43.266 42.059 0.024 0.000 1.129 82 L HN 0.691 nan 8.230 nan 0.000 0.463 83 S N 1.260 116.994 115.700 0.056 0.000 2.549 83 S HA -0.016 4.454 4.470 0.001 0.000 0.286 83 S C 1.278 175.855 174.600 -0.040 0.000 1.314 83 S CA -0.162 58.059 58.200 0.034 0.000 1.062 83 S CB 0.905 64.164 63.200 0.098 0.000 0.865 83 S HN 0.754 nan 8.310 nan 0.000 0.498 84 S N 3.531 119.128 115.700 -0.170 0.000 2.555 84 S HA 0.009 4.479 4.470 0.001 0.000 0.230 84 S C 0.815 175.193 174.600 -0.369 0.000 0.978 84 S CA 0.373 58.399 58.200 -0.291 0.000 0.934 84 S CB -0.358 62.612 63.200 -0.383 0.000 0.766 84 S HN 0.869 nan 8.310 nan 0.000 0.533 85 H N 0.184 119.278 119.070 0.041 0.000 2.505 85 H HA 0.396 4.952 4.556 0.001 0.000 0.286 85 H C -0.216 175.148 175.328 0.060 0.000 1.072 85 H CA -0.594 55.483 56.048 0.047 0.000 1.141 85 H CB 0.017 29.806 29.762 0.045 0.000 1.550 85 H HN 0.316 nan 8.280 nan 0.000 0.547 86 L N 2.234 123.524 121.223 0.112 0.000 2.367 86 L HA 0.102 4.442 4.340 0.001 0.000 0.275 86 L C 0.751 177.674 176.870 0.088 0.000 1.129 86 L CA 0.343 55.245 54.840 0.104 0.000 0.839 86 L CB 0.824 42.925 42.059 0.070 0.000 1.133 86 L HN 0.030 nan 8.230 nan 0.000 0.453 87 D N 3.842 124.307 120.400 0.109 0.000 2.454 87 D HA 0.187 4.827 4.640 0.001 0.000 0.214 87 D C -0.532 175.771 176.300 0.006 0.000 1.088 87 D CA 0.290 54.342 54.000 0.087 0.000 0.855 87 D CB 1.134 42.026 40.800 0.153 0.000 1.025 87 D HN 0.262 nan 8.370 nan 0.000 0.502 88 L N 0.767 121.960 121.223 -0.050 0.000 2.592 88 L HA 0.335 4.675 4.340 0.001 0.000 0.258 88 L C -1.954 174.808 176.870 -0.179 0.000 0.926 88 L CA -0.694 54.012 54.840 -0.223 0.000 0.885 88 L CB 2.310 44.005 42.059 -0.606 0.000 1.380 88 L HN -0.327 nan 8.230 nan 0.000 0.415 89 V N 5.638 125.451 119.914 -0.167 0.000 2.495 89 V HA 0.594 4.714 4.120 0.001 0.000 0.298 89 V C -0.242 175.761 176.094 -0.152 0.000 1.031 89 V CA -0.384 61.842 62.300 -0.123 0.000 0.871 89 V CB 1.750 33.526 31.823 -0.078 0.000 0.988 89 V HN 0.608 nan 8.190 nan 0.000 0.432 90 I N 3.572 124.065 120.570 -0.129 0.000 2.406 90 I HA 0.619 4.790 4.170 0.001 0.000 0.290 90 I C 0.653 176.732 176.117 -0.063 0.000 0.999 90 I CA -0.399 60.834 61.300 -0.113 0.000 1.124 90 I CB 1.971 39.898 38.000 -0.122 0.000 1.289 90 I HN 0.720 nan 8.210 nan 0.000 0.441 91 G N 7.155 115.928 108.800 -0.045 0.000 2.343 91 G HA2 0.751 4.711 3.960 0.001 0.000 0.319 91 G HA3 0.751 4.711 3.960 0.001 0.000 0.319 91 G C -0.699 174.196 174.900 -0.007 0.000 1.126 91 G CA -0.405 44.684 45.100 -0.018 0.000 0.889 91 G HN 0.502 nan 8.290 nan 0.000 0.457 92 I N 1.323 121.895 120.570 0.004 0.000 2.436 92 I HA 0.488 4.658 4.170 0.001 0.000 0.289 92 I C -0.256 175.877 176.117 0.026 0.000 1.010 92 I CA -0.679 60.627 61.300 0.009 0.000 1.098 92 I CB 2.289 40.293 38.000 0.007 0.000 1.266 92 I HN 0.462 nan 8.210 nan 0.000 0.434 93 S N 4.659 120.375 115.700 0.027 0.000 2.689 93 S HA 0.170 4.641 4.470 0.001 0.000 0.274 93 S C 0.308 174.928 174.600 0.032 0.000 1.176 93 S CA -0.535 57.688 58.200 0.040 0.000 1.014 93 S CB 1.777 65.005 63.200 0.046 0.000 1.071 93 S HN 0.789 nan 8.310 nan 0.000 0.478 94 Q N 3.177 123.001 119.800 0.040 0.000 2.061 94 Q HA -0.124 4.216 4.340 0.001 0.000 0.204 94 Q C 1.830 177.847 176.000 0.027 0.000 0.984 94 Q CA 2.603 58.425 55.803 0.031 0.000 0.846 94 Q CB -0.245 28.519 28.738 0.043 0.000 0.902 94 Q HN 0.877 nan 8.270 nan 0.000 0.421 95 S N -1.561 114.164 115.700 0.041 0.000 2.428 95 S HA 0.075 4.545 4.470 0.001 0.000 0.230 95 S C 1.526 176.136 174.600 0.016 0.000 1.014 95 S CA 0.778 58.995 58.200 0.027 0.000 0.957 95 S CB -0.095 63.130 63.200 0.042 0.000 0.784 95 S HN 0.753 nan 8.310 nan 0.000 0.499 96 G N 0.811 109.627 108.800 0.027 0.000 2.148 96 G HA2 -0.267 3.693 3.960 0.001 0.000 0.254 96 G HA3 -0.267 3.693 3.960 0.001 0.000 0.254 96 G C 0.424 175.345 174.900 0.035 0.000 0.981 96 G CA 0.498 45.614 45.100 0.027 0.000 0.670 96 G HN 0.606 nan 8.290 nan 0.000 0.528 97 Q N -0.404 119.419 119.800 0.039 0.000 2.149 97 Q HA 0.274 4.615 4.340 0.001 0.000 0.221 97 Q C 0.424 176.459 176.000 0.057 0.000 0.807 97 Q CA 0.066 55.893 55.803 0.040 0.000 1.000 97 Q CB 0.983 29.733 28.738 0.019 0.000 1.157 97 Q HN 0.357 nan 8.270 nan 0.000 0.487 98 S N 1.467 117.208 115.700 0.067 0.000 2.430 98 S HA 0.009 4.479 4.470 0.001 0.000 0.282 98 S C 1.335 175.985 174.600 0.083 0.000 1.186 98 S CA -0.067 58.180 58.200 0.078 0.000 1.060 98 S CB 1.005 64.253 63.200 0.081 0.000 0.966 98 S HN 0.428 nan 8.310 nan 0.000 0.501 99 T N 0.847 115.451 114.554 0.084 0.000 2.833 99 T HA -0.164 4.186 4.350 0.001 0.000 0.269 99 T C 2.072 176.834 174.700 0.105 0.000 1.054 99 T CA 1.395 63.549 62.100 0.090 0.000 1.135 99 T CB -0.450 68.469 68.868 0.086 0.000 0.869 99 T HN 0.606 nan 8.240 nan 0.000 0.466 100 S N 1.542 117.320 115.700 0.130 0.000 2.355 100 S HA -0.135 4.335 4.470 0.001 0.000 0.222 100 S C 2.198 176.866 174.600 0.114 0.000 1.031 100 S CA 1.427 59.733 58.200 0.176 0.000 0.993 100 S CB -1.500 61.839 63.200 0.231 0.000 0.859 100 S HN 0.553 nan 8.310 nan 0.000 0.453 101 T N 2.950 117.560 114.554 0.094 0.000 2.746 101 T HA 0.067 4.417 4.350 0.001 0.000 0.267 101 T C 1.772 176.500 174.700 0.048 0.000 1.039 101 T CA 1.576 63.715 62.100 0.065 0.000 1.142 101 T CB -0.563 68.343 68.868 0.063 0.000 0.866 101 T HN 0.380 nan 8.240 nan 0.000 0.444 102 I N 1.030 121.640 120.570 0.067 0.000 2.179 102 I HA -0.175 3.996 4.170 0.001 0.000 0.242 102 I C 2.720 178.797 176.117 -0.067 0.000 1.088 102 I CA 1.057 62.411 61.300 0.090 0.000 1.357 102 I CB -0.351 37.740 38.000 0.152 0.000 1.051 102 I HN 0.162 nan 8.210 nan 0.000 0.409 103 S N 0.498 116.151 115.700 -0.079 0.000 2.383 103 S HA -0.115 4.356 4.470 0.001 0.000 0.227 103 S C 2.211 176.686 174.600 -0.208 0.000 1.026 103 S CA 1.199 59.285 58.200 -0.190 0.000 0.981 103 S CB -0.297 62.847 63.200 -0.092 0.000 0.818 103 S HN 0.533 nan 8.310 nan 0.000 0.472 104 A N 1.446 124.205 122.820 -0.102 0.000 1.898 104 A HA 0.022 4.342 4.320 0.001 0.000 0.216 104 A C 2.074 179.609 177.584 -0.082 0.000 1.181 104 A CA 1.024 53.024 52.037 -0.062 0.000 0.620 104 A CB -0.652 18.356 19.000 0.013 0.000 0.819 104 A HN 0.450 nan 8.150 nan 0.000 0.442 105 L N -0.787 120.385 121.223 -0.085 0.000 2.046 105 L HA -0.207 4.133 4.340 0.001 0.000 0.208 105 L C 2.670 179.461 176.870 -0.131 0.000 1.077 105 L CA 1.809 56.615 54.840 -0.058 0.000 0.747 105 L CB -0.550 41.533 42.059 0.042 0.000 0.896 105 L HN 0.630 nan 8.230 nan 0.000 0.432 106 E N 0.426 120.369 120.200 -0.428 0.000 2.070 106 E HA -0.298 4.052 4.350 0.001 0.000 0.197 106 E C 2.432 178.851 176.600 -0.302 0.000 1.004 106 E CA 1.192 57.173 56.400 -0.697 0.000 0.805 106 E CB -0.047 28.858 29.700 -1.324 0.000 0.744 106 E HN 0.207 nan 8.360 nan 0.000 0.451 107 R N 0.759 121.112 120.500 -0.245 0.000 2.091 107 R HA -0.129 4.212 4.340 0.001 0.000 0.238 107 R C 2.177 178.426 176.300 -0.085 0.000 1.136 107 R CA 1.544 57.550 56.100 -0.157 0.000 0.959 107 R CB -0.698 29.506 30.300 -0.159 0.000 0.856 107 R HN 0.225 nan 8.270 nan 0.000 0.437 108 V N 1.984 121.866 119.914 -0.053 0.000 2.358 108 V HA -0.197 3.924 4.120 0.001 0.000 0.246 108 V C 2.521 178.605 176.094 -0.015 0.000 1.047 108 V CA 1.686 63.977 62.300 -0.016 0.000 1.035 108 V CB -0.400 31.419 31.823 -0.006 0.000 0.658 108 V HN 0.217 nan 8.190 nan 0.000 0.452 109 K N 0.261 120.656 120.400 -0.008 0.000 2.097 109 K HA -0.147 4.174 4.320 0.001 0.000 0.206 109 K C 2.094 178.700 176.600 0.010 0.000 1.049 109 K CA 1.213 57.514 56.287 0.024 0.000 0.933 109 K CB -0.303 32.255 32.500 0.096 0.000 0.717 109 K HN 0.301 nan 8.250 nan 0.000 0.442 110 K N 0.904 121.294 120.400 -0.016 0.000 2.228 110 K HA -0.011 4.309 4.320 0.001 0.000 0.202 110 K C 1.680 178.265 176.600 -0.025 0.000 1.051 110 K CA 0.958 57.232 56.287 -0.020 0.000 0.960 110 K CB 0.159 32.633 32.500 -0.045 0.000 0.743 110 K HN 0.279 nan 8.250 nan 0.000 0.458 111 E N -0.799 119.383 120.200 -0.030 0.000 2.431 111 E HA 0.247 4.598 4.350 0.001 0.000 0.200 111 E C -0.172 176.415 176.600 -0.021 0.000 0.995 111 E CA 0.020 56.402 56.400 -0.031 0.000 0.915 111 E CB 0.822 30.498 29.700 -0.040 0.000 0.930 111 E HN 0.136 nan 8.360 nan 0.000 0.496 112 A N 0.632 123.444 122.820 -0.014 0.000 2.566 112 A HA 0.393 4.713 4.320 0.001 0.000 0.292 112 A C 0.238 177.818 177.584 -0.007 0.000 1.112 112 A CA -0.503 51.527 52.037 -0.011 0.000 0.707 112 A CB 1.389 20.384 19.000 -0.008 0.000 1.302 112 A HN 0.026 nan 8.150 nan 0.000 0.409 113 S N 0.099 115.795 115.700 -0.006 0.000 2.556 113 S HA 0.193 4.663 4.470 0.001 0.000 0.216 113 S C 0.576 175.173 174.600 -0.006 0.000 0.970 113 S CA 0.463 58.661 58.200 -0.004 0.000 0.912 113 S CB -0.339 62.858 63.200 -0.004 0.000 0.790 113 S HN 1.466 nan 8.310 nan 0.000 0.504 114 V N 3.754 123.664 119.914 -0.007 0.000 2.763 114 V HA 0.259 4.380 4.120 0.001 0.000 0.306 114 V C -2.387 173.693 176.094 -0.024 0.000 1.059 114 V CA -1.821 60.472 62.300 -0.012 0.000 1.138 114 V CB 0.416 32.233 31.823 -0.010 0.000 0.940 114 V HN 0.248 nan 8.190 nan 0.000 0.489 115 P HA 0.191 nan 4.420 nan 0.000 0.268 115 P C -1.165 176.089 177.300 -0.075 0.000 1.205 115 P CA 0.162 63.231 63.100 -0.052 0.000 0.771 115 P CB 0.551 32.212 31.700 -0.065 0.000 0.858 116 V N 4.174 124.051 119.914 -0.062 0.000 2.483 116 V HA 0.291 4.411 4.120 0.001 0.000 0.297 116 V C 0.013 176.065 176.094 -0.069 0.000 1.027 116 V CA -0.646 61.617 62.300 -0.062 0.000 0.855 116 V CB 2.200 34.011 31.823 -0.021 0.000 0.995 116 V HN 0.215 nan 8.190 nan 0.000 0.424 117 V N 3.822 123.677 119.914 -0.098 0.000 2.459 117 V HA 0.832 4.952 4.120 0.001 0.000 0.295 117 V C 0.383 176.438 176.094 -0.066 0.000 1.029 117 V CA -0.472 61.772 62.300 -0.094 0.000 0.874 117 V CB 1.838 33.574 31.823 -0.145 0.000 0.985 117 V HN 0.987 nan 8.190 nan 0.000 0.438 118 A N 4.791 127.585 122.820 -0.043 0.000 2.324 118 A HA 0.879 5.199 4.320 0.001 0.000 0.330 118 A C -1.135 176.431 177.584 -0.030 0.000 1.165 118 A CA -0.497 51.524 52.037 -0.025 0.000 0.813 118 A CB 1.190 20.186 19.000 -0.007 0.000 1.197 118 A HN 0.745 nan 8.150 nan 0.000 0.484 119 L N 1.937 123.146 121.223 -0.024 0.000 2.349 119 L HA 0.816 5.156 4.340 0.001 0.000 0.278 119 L C -0.090 176.773 176.870 -0.012 0.000 0.996 119 L CA 0.498 55.325 54.840 -0.023 0.000 0.825 119 L CB 1.831 43.872 42.059 -0.029 0.000 1.243 119 L HN 0.894 nan 8.230 nan 0.000 0.412 120 T N 0.783 115.330 114.554 -0.012 0.000 2.769 120 T HA 0.327 4.678 4.350 0.001 0.000 0.306 120 T C 0.540 175.235 174.700 -0.009 0.000 1.400 120 T CA 0.207 62.304 62.100 -0.005 0.000 1.007 120 T CB 1.262 70.129 68.868 -0.002 0.000 1.392 120 T HN 0.652 nan 8.240 nan 0.000 0.500 121 S N 0.778 116.475 115.700 -0.006 0.000 2.528 121 S HA 0.204 4.674 4.470 0.001 0.000 0.219 121 S C 0.236 174.829 174.600 -0.011 0.000 0.985 121 S CA 0.355 58.549 58.200 -0.009 0.000 0.914 121 S CB 0.000 63.193 63.200 -0.012 0.000 0.776 121 S HN 0.644 nan 8.310 nan 0.000 0.526 122 D N 1.724 122.118 120.400 -0.011 0.000 2.420 122 D HA 0.271 4.911 4.640 0.001 0.000 0.255 122 D C 0.959 177.249 176.300 -0.016 0.000 1.185 122 D CA -0.545 53.446 54.000 -0.014 0.000 0.904 122 D CB 1.669 42.459 40.800 -0.017 0.000 1.102 122 D HN 0.046 nan 8.370 nan 0.000 0.534 123 V N 1.898 121.801 119.914 -0.018 0.000 3.141 123 V HA -0.013 4.107 4.120 0.001 0.000 0.265 123 V C 1.550 177.627 176.094 -0.028 0.000 1.126 123 V CA 1.790 64.076 62.300 -0.022 0.000 1.141 123 V CB -1.075 30.734 31.823 -0.022 0.000 0.743 123 V HN 0.623 nan 8.190 nan 0.000 0.492 124 T N -1.215 113.322 114.554 -0.027 0.000 3.107 124 T HA 0.196 4.546 4.350 0.001 0.000 0.249 124 T C 0.974 175.653 174.700 -0.034 0.000 1.096 124 T CA 0.445 62.525 62.100 -0.033 0.000 1.012 124 T CB -0.501 68.350 68.868 -0.029 0.000 0.977 124 T HN 0.824 nan 8.240 nan 0.000 0.527 125 S N 1.067 116.750 115.700 -0.028 0.000 2.617 125 S HA 0.261 4.732 4.470 0.001 0.000 0.259 125 S C 0.989 175.574 174.600 -0.026 0.000 1.301 125 S CA -0.537 57.650 58.200 -0.022 0.000 0.984 125 S CB 0.827 64.020 63.200 -0.011 0.000 0.954 125 S HN 0.246 nan 8.310 nan 0.000 0.572 126 E N 0.163 120.357 120.200 -0.010 0.000 2.160 126 E HA -0.080 4.270 4.350 0.001 0.000 0.195 126 E C 1.621 178.227 176.600 0.010 0.000 0.991 126 E CA 1.065 57.463 56.400 -0.004 0.000 0.810 126 E CB -0.401 29.324 29.700 0.041 0.000 0.742 126 E HN 0.669 nan 8.360 nan 0.000 0.466 127 I N 0.149 120.743 120.570 0.040 0.000 2.454 127 I HA -0.286 3.884 4.170 0.001 0.000 0.254 127 I C 1.963 178.094 176.117 0.023 0.000 1.156 127 I CA 0.943 62.288 61.300 0.076 0.000 1.433 127 I CB -0.030 38.006 38.000 0.061 0.000 1.082 127 I HN 0.146 nan 8.210 nan 0.000 0.432 128 A N 0.091 122.889 122.820 -0.037 0.000 2.024 128 A HA -0.297 4.023 4.320 0.001 0.000 0.220 128 A C 2.220 179.715 177.584 -0.149 0.000 1.164 128 A CA 1.910 53.904 52.037 -0.071 0.000 0.643 128 A CB -0.676 18.283 19.000 -0.069 0.000 0.806 128 A HN 0.634 nan 8.150 nan 0.000 0.451 129 E N -1.182 118.844 120.200 -0.291 0.000 2.118 129 E HA -0.186 4.164 4.350 0.001 0.000 0.195 129 E C 0.207 176.431 176.600 -0.627 0.000 0.992 129 E CA 1.183 57.232 56.400 -0.584 0.000 0.804 129 E CB -0.120 28.978 29.700 -1.004 0.000 0.741 129 E HN 0.644 nan 8.360 nan 0.000 0.458 130 F N -0.177 119.761 119.950 -0.020 0.000 2.750 130 F HA 0.432 4.959 4.527 0.001 0.000 0.297 130 F C 0.100 175.883 175.800 -0.029 0.000 1.138 130 F CA -0.251 57.736 58.000 -0.023 0.000 1.346 130 F CB 0.853 39.841 39.000 -0.020 0.000 0.965 130 F HN -0.052 nan 8.300 nan 0.000 0.514 131 A N -0.418 122.432 122.820 0.049 0.000 2.401 131 A HA 0.506 4.827 4.320 0.001 0.000 0.310 131 A C 0.532 178.108 177.584 -0.014 0.000 1.075 131 A CA -0.599 51.449 52.037 0.017 0.000 0.746 131 A CB 1.085 20.085 19.000 -0.001 0.000 1.277 131 A HN 0.088 nan 8.150 nan 0.000 0.425 132 D N 0.357 120.746 120.400 -0.019 0.000 2.149 132 D HA 0.016 4.656 4.640 0.001 0.000 0.201 132 D C 0.770 177.050 176.300 -0.033 0.000 0.972 132 D CA 1.997 55.981 54.000 -0.026 0.000 0.835 132 D CB 0.059 40.842 40.800 -0.028 0.000 0.966 132 D HN 0.685 nan 8.370 nan 0.000 0.476 133 I N -2.552 117.995 120.570 -0.038 0.000 2.769 133 I HA 0.432 4.602 4.170 0.001 0.000 0.298 133 I C -1.120 174.973 176.117 -0.039 0.000 1.128 133 I CA -0.707 60.570 61.300 -0.039 0.000 1.031 133 I CB 2.728 40.704 38.000 -0.039 0.000 1.235 133 I HN -0.421 nan 8.210 nan 0.000 0.423 134 T N 6.295 120.827 114.554 -0.036 0.000 2.815 134 T HA 0.597 4.947 4.350 0.001 0.000 0.289 134 T C -0.295 174.387 174.700 -0.030 0.000 1.000 134 T CA -0.410 61.671 62.100 -0.033 0.000 0.958 134 T CB 1.108 69.957 68.868 -0.032 0.000 0.944 134 T HN 0.387 nan 8.240 nan 0.000 0.442 135 L N 2.435 123.641 121.223 -0.030 0.000 2.334 135 L HA 0.569 4.910 4.340 0.001 0.000 0.275 135 L C 0.194 177.052 176.870 -0.021 0.000 1.036 135 L CA -1.094 53.730 54.840 -0.025 0.000 0.807 135 L CB 1.169 43.212 42.059 -0.027 0.000 1.231 135 L HN 0.479 nan 8.230 nan 0.000 0.438 136 D N 1.860 122.250 120.400 -0.017 0.000 2.232 136 D HA 0.206 4.847 4.640 0.001 0.000 0.242 136 D C 0.931 177.223 176.300 -0.014 0.000 1.093 136 D CA -0.394 53.598 54.000 -0.014 0.000 0.845 136 D CB 1.716 42.510 40.800 -0.011 0.000 1.124 136 D HN 0.533 nan 8.370 nan 0.000 0.467 137 I N 0.901 121.461 120.570 -0.017 0.000 2.830 137 I HA 0.164 4.334 4.170 0.001 0.000 0.263 137 I C 1.256 177.363 176.117 -0.017 0.000 1.230 137 I CA 0.544 61.829 61.300 -0.024 0.000 1.480 137 I CB -0.146 37.836 38.000 -0.029 0.000 1.095 137 I HN 0.533 nan 8.210 nan 0.000 0.455 138 G N 1.673 110.468 108.800 -0.008 0.000 2.132 138 G HA2 -0.297 3.664 3.960 0.001 0.000 0.234 138 G HA3 -0.297 3.664 3.960 0.001 0.000 0.234 138 G C 0.868 175.774 174.900 0.008 0.000 0.989 138 G CA 0.573 45.674 45.100 0.001 0.000 0.676 138 G HN 0.635 nan 8.290 nan 0.000 0.522 139 S N -0.426 115.276 115.700 0.003 0.000 2.458 139 S HA 0.496 4.966 4.470 0.001 0.000 0.223 139 S C 1.985 176.590 174.600 0.009 0.000 1.019 139 S CA 1.204 59.408 58.200 0.006 0.000 0.937 139 S CB 0.275 63.467 63.200 -0.013 0.000 0.788 139 S HN 2.489 nan 8.310 nan 0.000 0.511 140 G N 1.703 110.506 108.800 0.005 0.000 2.752 140 G HA2 -0.264 3.696 3.960 0.001 0.000 0.234 140 G HA3 -0.264 3.696 3.960 0.001 0.000 0.234 140 G C -0.589 174.303 174.900 -0.014 0.000 1.367 140 G CA -0.204 44.900 45.100 0.007 0.000 0.879 140 G HN 0.654 nan 8.290 nan 0.000 0.563 141 K N 0.612 121.009 120.400 -0.005 0.000 2.316 141 K HA 0.375 4.695 4.320 0.001 0.000 0.289 141 K C 0.133 176.696 176.600 -0.062 0.000 1.070 141 K CA -0.012 56.263 56.287 -0.020 0.000 0.928 141 K CB 0.421 32.921 32.500 0.000 0.000 1.039 141 K HN 0.554 nan 8.250 nan 0.000 0.480 142 E N 4.871 124.978 120.200 -0.156 0.000 2.081 142 E HA 0.104 4.454 4.350 0.001 0.000 0.276 142 E C -0.176 176.328 176.600 -0.160 0.000 0.950 142 E CA -0.420 55.696 56.400 -0.473 0.000 0.776 142 E CB 0.715 30.096 29.700 -0.531 0.000 1.094 142 E HN 0.547 nan 8.360 nan 0.000 0.402 143 R N 2.686 123.196 120.500 0.016 0.000 2.391 143 R HA 0.172 4.512 4.340 0.001 0.000 0.249 143 R C -0.403 176.080 176.300 0.304 0.000 0.957 143 R CA -0.064 56.192 56.100 0.260 0.000 1.093 143 R CB 0.609 31.056 30.300 0.246 0.000 1.156 143 R HN 0.216 nan 8.270 nan 0.000 0.526 144 V N -0.143 119.856 119.914 0.143 0.000 2.448 144 V HA 0.244 4.365 4.120 0.001 0.000 0.295 144 V C 1.158 176.971 176.094 -0.467 0.000 1.025 144 V CA -0.409 61.859 62.300 -0.053 0.000 0.859 144 V CB 1.701 33.638 31.823 0.189 0.000 0.988 144 V HN 0.360 nan 8.190 nan 0.000 0.431 145 G N 3.373 111.507 108.800 -1.109 0.000 2.534 145 G HA2 -0.137 3.823 3.960 0.001 0.000 0.217 145 G HA3 -0.137 3.823 3.960 0.001 0.000 0.217 145 G C 0.311 174.774 174.900 -0.728 0.000 1.128 145 G CA 0.433 44.699 45.100 -1.389 0.000 0.784 145 G HN 0.643 nan 8.290 nan 0.000 0.542 146 Y N 1.709 121.854 120.300 -0.258 0.000 2.632 146 Y HA 0.363 4.913 4.550 0.001 0.000 0.336 146 Y C 0.815 176.649 175.900 -0.109 0.000 1.237 146 Y CA -1.878 56.130 58.100 -0.155 0.000 1.595 146 Y CB -0.545 37.842 38.460 -0.121 0.000 1.508 146 Y HN 0.012 nan 8.280 nan 0.000 0.480 147 V N 0.360 120.268 119.914 -0.010 0.000 2.655 147 V HA 0.322 4.442 4.120 0.001 0.000 0.300 147 V C 0.665 176.788 176.094 0.047 0.000 1.044 147 V CA 0.613 62.909 62.300 -0.006 0.000 1.095 147 V CB 1.048 32.881 31.823 0.018 0.000 0.952 147 V HN 0.794 nan 8.190 nan 0.000 0.485 148 T N 1.764 116.354 114.554 0.059 0.000 3.393 148 T HA 0.128 4.478 4.350 0.001 0.000 0.231 148 T C 1.552 176.334 174.700 0.136 0.000 0.983 148 T CA 0.416 62.575 62.100 0.099 0.000 1.272 148 T CB -0.371 68.550 68.868 0.088 0.000 1.214 148 T HN 0.765 nan 8.240 nan 0.000 0.368 149 K N 1.736 122.195 120.400 0.098 0.000 2.103 149 K HA 0.082 4.403 4.320 0.001 0.000 0.207 149 K C 2.444 179.085 176.600 0.069 0.000 1.048 149 K CA 1.750 58.092 56.287 0.092 0.000 0.930 149 K CB -1.077 31.483 32.500 0.100 0.000 0.716 149 K HN 0.407 nan 8.250 nan 0.000 0.444 150 G N 0.693 109.512 108.800 0.032 0.000 2.408 150 G HA2 -0.250 3.711 3.960 0.001 0.000 0.217 150 G HA3 -0.250 3.711 3.960 0.001 0.000 0.217 150 G C 1.268 176.210 174.900 0.071 0.000 1.150 150 G CA 0.567 45.684 45.100 0.029 0.000 0.776 150 G HN 0.406 nan 8.290 nan 0.000 0.542 151 F N 2.121 122.076 119.950 0.008 0.000 2.075 151 F HA -0.087 4.440 4.527 0.001 0.000 0.297 151 F C 2.835 178.665 175.800 0.049 0.000 1.113 151 F CA 2.200 60.216 58.000 0.027 0.000 1.218 151 F CB -0.578 38.440 39.000 0.029 0.000 0.984 151 F HN 0.098 nan 8.300 nan 0.000 0.472 152 T N 0.841 115.467 114.554 0.121 0.000 2.720 152 T HA -0.212 4.139 4.350 0.001 0.000 0.268 152 T C 2.188 176.902 174.700 0.023 0.000 1.037 152 T CA 1.489 63.637 62.100 0.080 0.000 1.144 152 T CB -0.899 68.070 68.868 0.167 0.000 0.864 152 T HN 0.410 nan 8.240 nan 0.000 0.444 153 A N 1.283 124.109 122.820 0.010 0.000 1.908 153 A HA -0.144 4.176 4.320 0.001 0.000 0.218 153 A C 2.566 180.096 177.584 -0.090 0.000 1.181 153 A CA 2.148 54.172 52.037 -0.022 0.000 0.627 153 A CB -1.234 17.761 19.000 -0.008 0.000 0.818 153 A HN 0.491 nan 8.150 nan 0.000 0.445 154 T N -0.374 114.099 114.554 -0.134 0.000 2.737 154 T HA -0.104 4.247 4.350 0.001 0.000 0.265 154 T C 1.897 176.473 174.700 -0.207 0.000 1.038 154 T CA 1.537 63.541 62.100 -0.161 0.000 1.144 154 T CB -0.458 68.312 68.868 -0.164 0.000 0.866 154 T HN 0.161 nan 8.240 nan 0.000 0.434 155 V N 1.465 121.196 119.914 -0.305 0.000 2.295 155 V HA -0.115 4.005 4.120 0.001 0.000 0.246 155 V C 2.413 178.375 176.094 -0.220 0.000 1.049 155 V CA 1.375 63.523 62.300 -0.254 0.000 1.024 155 V CB -0.689 30.977 31.823 -0.262 0.000 0.648 155 V HN 0.300 nan 8.190 nan 0.000 0.447 156 L N -0.169 120.918 121.223 -0.227 0.000 2.046 156 L HA -0.134 4.206 4.340 0.001 0.000 0.208 156 L C 2.481 179.094 176.870 -0.428 0.000 1.077 156 L CA 2.387 56.940 54.840 -0.478 0.000 0.747 156 L CB -0.935 40.811 42.059 -0.522 0.000 0.896 156 L HN 0.339 nan 8.230 nan 0.000 0.432 157 T N 0.109 114.515 114.554 -0.247 0.000 2.708 157 T HA -0.096 4.254 4.350 0.001 0.000 0.266 157 T C 1.158 175.783 174.700 -0.126 0.000 1.037 157 T CA 0.798 62.801 62.100 -0.163 0.000 1.146 157 T CB -0.337 68.478 68.868 -0.089 0.000 0.865 157 T HN 0.133 nan 8.240 nan 0.000 0.435 161 T N 0.379 115.013 114.554 0.134 0.000 2.746 161 T HA -0.108 4.242 4.350 0.001 0.000 0.267 161 T C 1.713 176.655 174.700 0.403 0.000 1.039 161 T CA 1.898 64.171 62.100 0.289 0.000 1.142 161 T CB -0.337 68.638 68.868 0.179 0.000 0.866 161 T HN 0.508 nan 8.240 nan 0.000 0.444 162 G N 1.378 110.383 108.800 0.342 0.000 2.408 162 G HA2 -0.126 3.834 3.960 0.001 0.000 0.217 162 G HA3 -0.126 3.834 3.960 0.001 0.000 0.217 162 G C 1.530 176.673 174.900 0.405 0.000 1.150 162 G CA 0.729 46.046 45.100 0.362 0.000 0.776 162 G HN 0.405 nan 8.290 nan 0.000 0.542 163 L N 0.075 121.554 121.223 0.427 0.000 1.989 163 L HA -0.127 4.213 4.340 0.001 0.000 0.211 163 L C 2.465 179.704 176.870 0.614 0.000 1.071 163 L CA 2.516 57.630 54.840 0.457 0.000 0.749 163 L CB -0.855 41.438 42.059 0.390 0.000 0.890 163 L HN 0.382 nan 8.230 nan 0.000 0.431 164 H N -1.487 117.974 119.070 0.652 0.000 2.387 164 H HA -0.227 4.330 4.556 0.001 0.000 0.299 164 H C 2.132 177.710 175.328 0.417 0.000 1.090 164 H CA 2.111 58.547 56.048 0.647 0.000 1.332 164 H CB -0.210 29.932 29.762 0.634 0.000 1.386 164 H HN 0.485 nan 8.280 nan 0.000 0.516 165 F N 1.208 121.386 119.950 0.380 0.000 2.134 165 F HA -0.163 4.364 4.527 0.001 0.000 0.299 165 F C 2.673 178.561 175.800 0.147 0.000 1.097 165 F CA 1.554 59.711 58.000 0.261 0.000 1.264 165 F CB -0.473 38.736 39.000 0.348 0.000 1.001 165 F HN 0.211 nan 8.300 nan 0.000 0.479 166 A N -0.540 122.470 122.820 0.318 0.000 1.908 166 A HA -0.271 4.050 4.320 0.001 0.000 0.218 166 A C 2.086 179.721 177.584 0.085 0.000 1.181 166 A CA 1.827 53.962 52.037 0.163 0.000 0.627 166 A CB -1.589 17.511 19.000 0.166 0.000 0.818 166 A HN 0.600 nan 8.150 nan 0.000 0.445 167 Y N 0.826 121.085 120.300 -0.069 0.000 2.163 167 Y HA -0.146 4.404 4.550 0.001 0.000 0.288 167 Y C 2.290 178.005 175.900 -0.309 0.000 1.136 167 Y CA 2.196 60.162 58.100 -0.224 0.000 1.147 167 Y CB -0.524 37.661 38.460 -0.457 0.000 0.987 167 Y HN 0.305 nan 8.280 nan 0.000 0.509 168 K N 0.018 120.116 120.400 -0.503 0.000 2.097 168 K HA -0.120 4.201 4.320 0.001 0.000 0.206 168 K C 1.646 178.003 176.600 -0.406 0.000 1.049 168 K CA 1.944 57.910 56.287 -0.535 0.000 0.933 168 K CB -0.701 31.564 32.500 -0.391 0.000 0.717 168 K HN 0.427 nan 8.250 nan 0.000 0.442 169 T N -2.184 112.143 114.554 -0.378 0.000 3.219 169 T HA 0.118 4.468 4.350 0.001 0.000 0.249 169 T C 0.418 175.010 174.700 -0.180 0.000 1.099 169 T CA 0.207 62.125 62.100 -0.304 0.000 0.988 169 T CB -0.442 68.201 68.868 -0.374 0.000 0.999 169 T HN 0.024 nan 8.240 nan 0.000 0.550 170 V N 0.507 120.316 119.914 -0.175 0.000 5.306 170 V HA -0.229 3.892 4.120 0.001 0.000 0.296 170 V C 1.319 177.389 176.094 -0.040 0.000 0.463 170 V CA 1.252 63.491 62.300 -0.101 0.000 0.715 170 V CB -2.634 29.126 31.823 -0.105 0.000 0.548 170 V HN 0.552 nan 8.190 nan 0.000 1.307 171 Q N -0.133 119.655 119.800 -0.020 0.000 2.376 171 Q HA 0.396 4.737 4.340 0.001 0.000 0.206 171 Q C 0.741 176.756 176.000 0.024 0.000 0.921 171 Q CA 1.539 57.343 55.803 0.001 0.000 0.911 171 Q CB 0.846 29.587 28.738 0.004 0.000 1.032 171 Q HN 1.021 nan 8.270 nan 0.000 0.510 172 I N -1.798 118.813 120.570 0.069 0.000 2.934 172 I HA 0.486 4.657 4.170 0.001 0.000 0.306 172 I C -0.955 175.257 176.117 0.159 0.000 1.110 172 I CA -1.282 60.074 61.300 0.092 0.000 1.019 172 I CB 2.310 40.369 38.000 0.099 0.000 1.227 172 I HN -0.240 nan 8.210 nan 0.000 0.434 173 D N 1.928 122.397 120.400 0.116 0.000 2.478 173 D HA 0.188 4.829 4.640 0.001 0.000 0.263 173 D C 0.630 176.951 176.300 0.034 0.000 1.153 173 D CA -0.387 53.697 54.000 0.139 0.000 1.038 173 D CB 1.032 41.881 40.800 0.083 0.000 1.120 173 D HN 0.808 nan 8.370 nan 0.000 0.564 174 E N -0.839 119.376 120.200 0.024 0.000 2.085 174 E HA -0.195 4.155 4.350 0.001 0.000 0.194 174 E C 1.491 178.065 176.600 -0.043 0.000 0.994 174 E CA 1.702 58.007 56.400 -0.159 0.000 0.801 174 E CB -0.042 29.666 29.700 0.013 0.000 0.743 174 E HN 0.566 nan 8.360 nan 0.000 0.453 175 T N 0.393 114.951 114.554 0.006 0.000 2.684 175 T HA -0.205 4.145 4.350 0.001 0.000 0.267 175 T C 1.846 176.553 174.700 0.012 0.000 1.036 175 T CA 1.617 63.726 62.100 0.014 0.000 1.148 175 T CB -0.275 68.604 68.868 0.017 0.000 0.863 175 T HN 0.079 nan 8.240 nan 0.000 0.436 176 R N 0.740 121.251 120.500 0.018 0.000 2.081 176 R HA -0.005 4.335 4.340 0.001 0.000 0.235 176 R C 1.970 178.294 176.300 0.039 0.000 1.131 176 R CA 1.280 57.394 56.100 0.023 0.000 0.960 176 R CB -1.193 29.124 30.300 0.028 0.000 0.856 176 R HN 0.424 nan 8.270 nan 0.000 0.436 177 F N 1.211 121.070 119.950 -0.152 0.000 2.065 177 F HA -0.240 4.288 4.527 0.001 0.000 0.298 177 F C 1.640 177.402 175.800 -0.064 0.000 1.112 177 F CA 2.092 59.987 58.000 -0.175 0.000 1.212 177 F CB -0.437 38.209 39.000 -0.590 0.000 0.975 177 F HN 0.122 nan 8.300 nan 0.000 0.476 178 N N 0.640 119.306 118.700 -0.056 0.000 2.244 178 N HA -0.153 4.587 4.740 0.001 0.000 0.183 178 N C 1.405 176.867 175.510 -0.080 0.000 1.016 178 N CA 1.193 54.188 53.050 -0.092 0.000 0.866 178 N CB -0.671 37.823 38.487 0.011 0.000 0.980 178 N HN 0.362 nan 8.380 nan 0.000 0.430 179 N N 1.329 120.001 118.700 -0.048 0.000 2.244 179 N HA -0.083 4.658 4.740 0.001 0.000 0.183 179 N C 1.436 176.910 175.510 -0.060 0.000 1.016 179 N CA 0.619 53.644 53.050 -0.041 0.000 0.866 179 N CB -0.117 38.357 38.487 -0.023 0.000 0.980 179 N HN 0.316 nan 8.380 nan 0.000 0.430 180 E N 1.036 121.202 120.200 -0.057 0.000 2.051 180 E HA -0.076 4.274 4.350 0.001 0.000 0.192 180 E C 2.177 178.768 176.600 -0.015 0.000 0.991 180 E CA 0.497 56.878 56.400 -0.032 0.000 0.799 180 E CB -0.260 29.490 29.700 0.085 0.000 0.748 180 E HN 0.413 nan 8.360 nan 0.000 0.449 181 I N 1.236 121.759 120.570 -0.079 0.000 2.208 181 I HA -0.278 3.892 4.170 0.001 0.000 0.245 181 I C 2.385 178.506 176.117 0.007 0.000 1.097 181 I CA 1.001 62.279 61.300 -0.036 0.000 1.363 181 I CB -0.265 37.662 38.000 -0.122 0.000 1.051 181 I HN -0.030 nan 8.210 nan 0.000 0.413 182 S N 0.725 116.407 115.700 -0.029 0.000 2.382 182 S HA -0.173 4.297 4.470 0.001 0.000 0.228 182 S C 2.251 176.828 174.600 -0.038 0.000 1.027 182 S CA 1.295 59.484 58.200 -0.018 0.000 0.991 182 S CB -0.370 62.817 63.200 -0.021 0.000 0.823 182 S HN 0.562 nan 8.310 nan 0.000 0.469 183 A N 1.067 123.819 122.820 -0.113 0.000 1.877 183 A HA -0.029 4.291 4.320 0.001 0.000 0.216 183 A C 1.824 179.277 177.584 -0.218 0.000 1.186 183 A CA 1.346 53.259 52.037 -0.208 0.000 0.620 183 A CB -0.890 17.897 19.000 -0.354 0.000 0.822 183 A HN 0.454 nan 8.150 nan 0.000 0.443 184 F N 0.092 119.998 119.950 -0.073 0.000 2.234 184 F HA -0.099 4.428 4.527 0.001 0.000 0.299 184 F C 2.924 178.717 175.800 -0.011 0.000 1.087 184 F CA 1.296 59.237 58.000 -0.098 0.000 1.340 184 F CB -0.613 38.208 39.000 -0.299 0.000 1.031 184 F HN 0.253 nan 8.300 nan 0.000 0.500 185 S N 0.024 115.803 115.700 0.132 0.000 2.356 185 S HA -0.160 4.310 4.470 0.001 0.000 0.223 185 S C 2.297 176.956 174.600 0.099 0.000 1.032 185 S CA 1.147 59.409 58.200 0.104 0.000 1.005 185 S CB -0.126 63.115 63.200 0.067 0.000 0.867 185 S HN 0.293 nan 8.310 nan 0.000 0.449 186 R N 0.559 121.100 120.500 0.069 0.000 2.096 186 R HA -0.031 4.309 4.340 0.001 0.000 0.235 186 R C 2.581 178.942 176.300 0.102 0.000 1.127 186 R CA 1.289 57.428 56.100 0.065 0.000 0.968 186 R CB -0.547 29.773 30.300 0.033 0.000 0.861 186 R HN 0.500 nan 8.270 nan 0.000 0.440 187 A N 1.107 124.015 122.820 0.147 0.000 1.930 187 A HA -0.122 4.199 4.320 0.001 0.000 0.217 187 A C 2.120 179.841 177.584 0.229 0.000 1.175 187 A CA 1.123 53.294 52.037 0.224 0.000 0.627 187 A CB -0.389 18.835 19.000 0.374 0.000 0.815 187 A HN 0.173 nan 8.150 nan 0.000 0.443 188 I N -0.308 120.424 120.570 0.271 0.000 2.252 188 I HA -0.235 3.935 4.170 0.001 0.000 0.245 188 I C 2.226 178.417 176.117 0.123 0.000 1.102 188 I CA 1.811 63.242 61.300 0.219 0.000 1.385 188 I CB -0.377 37.754 38.000 0.218 0.000 1.064 188 I HN 0.374 nan 8.210 nan 0.000 0.414 189 D N 1.147 121.609 120.400 0.104 0.000 2.221 189 D HA -0.170 4.470 4.640 0.001 0.000 0.204 189 D C 1.935 178.269 176.300 0.057 0.000 0.982 189 D CA 1.287 55.329 54.000 0.071 0.000 0.857 189 D CB 0.119 40.956 40.800 0.061 0.000 0.934 189 D HN 0.319 nan 8.370 nan 0.000 0.475 190 A N -0.595 122.263 122.820 0.064 0.000 2.251 190 A HA 0.169 4.489 4.320 0.001 0.000 0.209 190 A C 2.047 179.640 177.584 0.015 0.000 1.187 190 A CA -0.112 51.950 52.037 0.042 0.000 0.823 190 A CB -0.495 18.540 19.000 0.057 0.000 0.846 190 A HN 0.324 nan 8.150 nan 0.000 0.486 191 I N 0.534 121.115 120.570 0.018 0.000 2.142 191 I HA -0.136 4.034 4.170 0.001 0.000 0.240 191 I C -0.534 175.572 176.117 -0.019 0.000 1.078 191 I CA 1.258 62.549 61.300 -0.015 0.000 1.343 191 I CB -0.813 37.185 38.000 -0.004 0.000 1.046 191 I HN 0.192 nan 8.210 nan 0.000 0.405 192 P HA -0.157 nan 4.420 nan 0.000 0.216 192 P C 1.374 178.670 177.300 -0.007 0.000 1.150 192 P CA 1.774 64.872 63.100 -0.004 0.000 0.837 192 P CB -0.076 31.628 31.700 0.007 0.000 0.786 193 A N -0.904 121.914 122.820 -0.004 0.000 1.969 193 A HA -0.131 4.189 4.320 0.001 0.000 0.218 193 A C 2.203 179.773 177.584 -0.023 0.000 1.169 193 A CA 2.092 54.127 52.037 -0.005 0.000 0.635 193 A CB -1.806 17.196 19.000 0.004 0.000 0.810 193 A HN 0.164 nan 8.150 nan 0.000 0.445 194 T N 0.359 114.887 114.554 -0.044 0.000 2.777 194 T HA -0.058 4.292 4.350 0.001 0.000 0.266 194 T C 1.785 176.435 174.700 -0.083 0.000 1.040 194 T CA 1.411 63.460 62.100 -0.086 0.000 1.141 194 T CB -0.385 68.413 68.868 -0.117 0.000 0.868 194 T HN 0.440 nan 8.240 nan 0.000 0.444 195 I N 1.515 122.046 120.570 -0.064 0.000 2.163 195 I HA -0.221 3.950 4.170 0.001 0.000 0.243 195 I C 2.942 179.047 176.117 -0.020 0.000 1.085 195 I CA 1.263 62.529 61.300 -0.057 0.000 1.347 195 I CB -0.516 37.457 38.000 -0.046 0.000 1.044 195 I HN 0.195 nan 8.210 nan 0.000 0.408 196 A N 0.472 123.290 122.820 -0.002 0.000 1.902 196 A HA -0.275 4.045 4.320 0.001 0.000 0.217 196 A C 2.222 179.832 177.584 0.044 0.000 1.181 196 A CA 2.140 54.193 52.037 0.025 0.000 0.623 196 A CB -0.586 18.427 19.000 0.021 0.000 0.818 196 A HN 0.457 nan 8.150 nan 0.000 0.443 197 E N -0.207 120.007 120.200 0.023 0.000 2.110 197 E HA -0.120 4.230 4.350 0.001 0.000 0.193 197 E C 1.914 178.567 176.600 0.088 0.000 0.988 197 E CA 2.082 58.508 56.400 0.044 0.000 0.804 197 E CB -0.591 29.104 29.700 -0.008 0.000 0.745 197 E HN 0.495 nan 8.360 nan 0.000 0.458 198 T N 1.154 115.728 114.554 0.034 0.000 2.821 198 T HA -0.084 4.267 4.350 0.001 0.000 0.267 198 T C 1.423 176.246 174.700 0.206 0.000 1.046 198 T CA 1.167 63.309 62.100 0.069 0.000 1.139 198 T CB -0.203 68.616 68.868 -0.081 0.000 0.871 198 T HN 0.186 nan 8.240 nan 0.000 0.454 199 E N 1.587 121.880 120.200 0.155 0.000 2.058 199 E HA -0.121 4.229 4.350 0.001 0.000 0.194 199 E C 2.610 179.373 176.600 0.272 0.000 0.997 199 E CA 1.331 57.877 56.400 0.244 0.000 0.801 199 E CB -0.542 29.263 29.700 0.176 0.000 0.746 199 E HN 0.521 nan 8.360 nan 0.000 0.450 200 A N 0.809 123.745 122.820 0.193 0.000 1.902 200 A HA -0.181 4.140 4.320 0.001 0.000 0.217 200 A C 2.094 179.774 177.584 0.159 0.000 1.181 200 A CA 1.297 53.420 52.037 0.143 0.000 0.623 200 A CB -0.807 18.257 19.000 0.107 0.000 0.818 200 A HN 0.253 nan 8.150 nan 0.000 0.443 201 F N -1.030 118.993 119.950 0.122 0.000 2.102 201 F HA -0.160 4.367 4.527 0.001 0.000 0.298 201 F C 2.167 178.126 175.800 0.264 0.000 1.105 201 F CA 1.890 60.007 58.000 0.195 0.000 1.239 201 F CB -0.561 38.608 39.000 0.281 0.000 0.991 201 F HN 0.401 nan 8.300 nan 0.000 0.474 202 Y N 1.343 121.888 120.300 0.407 0.000 2.128 202 Y HA -0.241 4.309 4.550 0.001 0.000 0.284 202 Y C 2.375 178.391 175.900 0.193 0.000 1.154 202 Y CA 2.187 60.537 58.100 0.417 0.000 1.149 202 Y CB -0.600 38.112 38.460 0.420 0.000 0.976 202 Y HN 0.051 nan 8.280 nan 0.000 0.505 203 E N 0.421 120.626 120.200 0.008 0.000 2.085 203 E HA -0.253 4.097 4.350 0.001 0.000 0.194 203 E C 2.339 178.733 176.600 -0.343 0.000 0.994 203 E CA 1.384 57.683 56.400 -0.169 0.000 0.801 203 E CB -0.443 29.254 29.700 -0.005 0.000 0.743 203 E HN 0.532 nan 8.360 nan 0.000 0.453 204 R N -0.482 119.748 120.500 -0.450 0.000 2.081 204 R HA -0.134 4.207 4.340 0.001 0.000 0.235 204 R C 1.267 176.977 176.300 -0.982 0.000 1.131 204 R CA 1.451 57.055 56.100 -0.825 0.000 0.960 204 R CB -0.095 29.512 30.300 -1.156 0.000 0.856 204 R HN 0.192 nan 8.270 nan 0.000 0.436 205 W N 0.945 121.984 121.300 -0.436 0.000 3.123 205 W HA 0.145 4.805 4.660 0.001 0.000 0.383 205 W C 1.635 177.651 176.519 -0.838 0.000 1.102 205 W CA -0.648 56.333 57.345 -0.608 0.000 1.865 205 W CB 0.501 29.530 29.460 -0.718 0.000 1.111 205 W HN 0.227 nan 8.180 nan 0.000 0.621 206 Q N 0.473 119.981 119.800 -0.486 0.000 2.135 206 Q HA -0.214 4.126 4.340 0.001 0.000 0.204 206 Q C 1.276 177.167 176.000 -0.181 0.000 0.981 206 Q CA 1.387 56.944 55.803 -0.411 0.000 0.856 206 Q CB -0.415 27.994 28.738 -0.549 0.000 0.902 206 Q HN 0.219 nan 8.270 nan 0.000 0.425 207 E N 1.486 121.598 120.200 -0.146 0.000 2.265 207 E HA -0.144 4.206 4.350 0.001 0.000 0.196 207 E C 1.536 178.118 176.600 -0.030 0.000 0.996 207 E CA 1.014 57.388 56.400 -0.043 0.000 0.832 207 E CB -0.017 29.676 29.700 -0.012 0.000 0.756 207 E HN 0.646 nan 8.360 nan 0.000 0.491 208 E N -0.625 119.508 120.200 -0.111 0.000 2.427 208 E HA -0.043 4.307 4.350 0.001 0.000 0.196 208 E C 1.036 177.593 176.600 -0.071 0.000 1.028 208 E CA 0.276 56.603 56.400 -0.121 0.000 0.864 208 E CB 0.017 29.705 29.700 -0.019 0.000 0.813 208 E HN 0.212 nan 8.360 nan 0.000 0.514 209 F N 0.084 120.119 119.950 0.142 0.000 2.622 209 F HA 0.285 4.812 4.527 0.001 0.000 0.288 209 F C 2.230 178.138 175.800 0.181 0.000 1.120 209 F CA -0.006 58.145 58.000 0.252 0.000 1.423 209 F CB -0.663 38.562 39.000 0.375 0.000 1.127 209 F HN -0.062 nan 8.300 nan 0.000 0.588 210 A N 0.101 123.079 122.820 0.264 0.000 1.940 210 A HA -0.177 4.143 4.320 0.001 0.000 0.219 210 A C 1.912 179.567 177.584 0.118 0.000 1.176 210 A CA 2.389 54.531 52.037 0.175 0.000 0.631 210 A CB -1.262 17.800 19.000 0.104 0.000 0.814 210 A HN 0.345 nan 8.150 nan 0.000 0.446 211 T N -3.571 111.022 114.554 0.065 0.000 3.252 211 T HA 0.629 4.980 4.350 0.001 0.000 0.286 211 T C 0.350 175.025 174.700 -0.041 0.000 1.013 211 T CA 0.299 62.409 62.100 0.017 0.000 0.914 211 T CB -0.181 68.687 68.868 0.000 0.000 1.131 211 T HN 0.663 nan 8.240 nan 0.000 0.529 212 A N 3.538 126.330 122.820 -0.048 0.000 2.524 212 A HA 0.481 4.801 4.320 0.001 0.000 0.250 212 A C -0.783 176.694 177.584 -0.179 0.000 1.078 212 A CA -1.072 50.826 52.037 -0.232 0.000 0.761 212 A CB 0.353 19.104 19.000 -0.415 0.000 1.012 212 A HN 0.339 nan 8.150 nan 0.000 0.500 213 P HA 0.125 nan 4.420 nan 0.000 0.252 213 P C -0.028 177.211 177.300 -0.102 0.000 1.218 213 P CA 0.669 63.718 63.100 -0.085 0.000 0.807 213 P CB 0.402 32.077 31.700 -0.041 0.000 1.072 214 K N -0.294 119.963 120.400 -0.239 0.000 2.557 214 K HA 0.435 4.756 4.320 0.001 0.000 0.257 214 K C -1.894 174.505 176.600 -0.335 0.000 0.933 214 K CA -0.588 55.575 56.287 -0.207 0.000 0.820 214 K CB 1.516 33.815 32.500 -0.336 0.000 1.330 214 K HN -0.283 nan 8.250 nan 0.000 0.432 215 F N 0.838 120.848 119.950 0.099 0.000 2.532 215 F HA 0.504 5.031 4.527 0.001 0.000 0.321 215 F C -0.010 175.909 175.800 0.200 0.000 1.089 215 F CA -0.421 57.717 58.000 0.230 0.000 0.926 215 F CB 2.647 41.865 39.000 0.363 0.000 1.168 215 F HN 0.276 nan 8.300 nan 0.000 0.459 216 T N 1.733 116.501 114.554 0.357 0.000 2.912 216 T HA 0.766 5.116 4.350 0.001 0.000 0.299 216 T C -1.192 173.392 174.700 -0.193 0.000 1.052 216 T CA -0.787 61.383 62.100 0.118 0.000 0.996 216 T CB 1.768 70.687 68.868 0.086 0.000 1.070 216 T HN 0.714 nan 8.240 nan 0.000 0.465 217 A N 3.067 125.554 122.820 -0.555 0.000 2.343 217 A HA 0.872 5.193 4.320 0.001 0.000 0.316 217 A C -0.822 176.478 177.584 -0.473 0.000 1.104 217 A CA -0.681 50.857 52.037 -0.832 0.000 0.768 217 A CB 0.575 18.479 19.000 -1.826 0.000 1.213 217 A HN 0.838 nan 8.150 nan 0.000 0.456 218 I N 2.221 122.550 120.570 -0.401 0.000 2.433 218 I HA 0.658 4.828 4.170 0.001 0.000 0.292 218 I C 0.685 176.752 176.117 -0.083 0.000 1.001 218 I CA -0.254 60.902 61.300 -0.240 0.000 1.119 218 I CB 2.318 40.100 38.000 -0.363 0.000 1.289 218 I HN 0.794 nan 8.210 nan 0.000 0.438 219 G N 4.593 113.394 108.800 0.003 0.000 2.870 219 G HA2 0.799 4.760 3.960 0.001 0.000 0.299 219 G HA3 0.799 4.760 3.960 0.001 0.000 0.299 219 G C -1.949 173.058 174.900 0.179 0.000 1.324 219 G CA -0.473 44.630 45.100 0.005 0.000 0.808 219 G HN 0.554 nan 8.290 nan 0.000 0.535 220 Y N -3.177 117.140 120.300 0.028 0.000 2.604 220 Y HA 0.646 5.196 4.550 0.001 0.000 0.331 220 Y C 0.837 176.747 175.900 0.016 0.000 1.158 220 Y CA -0.723 57.391 58.100 0.024 0.000 1.056 220 Y CB 0.624 39.089 38.460 0.008 0.000 1.330 220 Y HN 2.013 nan 8.280 nan 0.000 0.457 221 G N 1.376 110.256 108.800 0.132 0.000 2.651 221 G HA2 -0.333 3.628 3.960 0.001 0.000 0.315 221 G HA3 -0.333 3.628 3.960 0.001 0.000 0.315 221 G C -1.563 173.420 174.900 0.138 0.000 1.258 221 G CA 0.654 45.757 45.100 0.004 0.000 1.002 221 G HN 0.655 nan 8.290 nan 0.000 0.551 222 P HA -0.067 nan 4.420 nan 0.000 0.216 222 P C 2.082 179.458 177.300 0.127 0.000 1.150 222 P CA 3.141 66.390 63.100 0.248 0.000 0.843 222 P CB -0.373 31.422 31.700 0.160 0.000 0.787 223 T N -4.640 109.904 114.554 -0.016 0.000 3.148 223 T HA 0.034 4.384 4.350 0.001 0.000 0.253 223 T C 1.595 176.286 174.700 -0.014 0.000 1.134 223 T CA 0.164 62.240 62.100 -0.039 0.000 1.051 223 T CB -1.171 67.603 68.868 -0.156 0.000 0.959 223 T HN -0.136 nan 8.240 nan 0.000 0.525 224 V N 1.831 121.770 119.914 0.042 0.000 2.407 224 V HA -0.024 4.096 4.120 0.001 0.000 0.248 224 V C 2.993 179.131 176.094 0.075 0.000 1.055 224 V CA 1.864 64.203 62.300 0.065 0.000 1.049 224 V CB -1.346 30.549 31.823 0.119 0.000 0.662 224 V HN 0.672 nan 8.190 nan 0.000 0.455 225 G N -0.260 108.608 108.800 0.113 0.000 2.422 225 G HA2 -0.235 3.725 3.960 0.001 0.000 0.218 225 G HA3 -0.235 3.725 3.960 0.001 0.000 0.218 225 G C 1.672 176.658 174.900 0.143 0.000 1.146 225 G CA 1.528 46.713 45.100 0.141 0.000 0.769 225 G HN 0.487 nan 8.290 nan 0.000 0.547 226 T N 0.343 114.963 114.554 0.110 0.000 2.777 226 T HA -0.164 4.186 4.350 0.001 0.000 0.266 226 T C 2.448 177.099 174.700 -0.082 0.000 1.040 226 T CA 1.263 63.399 62.100 0.060 0.000 1.141 226 T CB -0.507 68.402 68.868 0.067 0.000 0.868 226 T HN 0.352 nan 8.240 nan 0.000 0.444 227 C N 1.447 120.680 119.300 -0.112 0.000 2.425 227 C HA -0.017 4.444 4.460 0.001 0.000 0.277 227 C C 2.720 177.687 174.990 -0.038 0.000 1.280 227 C CA 0.436 59.348 59.018 -0.176 0.000 1.744 227 C CB -0.790 26.862 27.740 -0.147 0.000 1.989 227 C HN 0.578 nan 8.230 nan 0.000 0.491 228 K N 0.577 120.978 120.400 0.002 0.000 2.097 228 K HA -0.158 4.163 4.320 0.001 0.000 0.205 228 K C 1.992 178.577 176.600 -0.025 0.000 1.050 228 K CA 1.405 57.704 56.287 0.021 0.000 0.938 228 K CB -0.168 32.364 32.500 0.053 0.000 0.718 228 K HN 0.384 nan 8.250 nan 0.000 0.442 229 E N 0.791 120.942 120.200 -0.081 0.000 2.152 229 E HA -0.148 4.202 4.350 0.001 0.000 0.192 229 E C 1.598 178.066 176.600 -0.219 0.000 0.983 229 E CA 0.729 56.975 56.400 -0.255 0.000 0.818 229 E CB -0.228 29.070 29.700 -0.670 0.000 0.758 229 E HN 0.250 nan 8.360 nan 0.000 0.467 230 F N 1.578 121.312 119.950 -0.361 0.000 2.091 230 F HA -0.220 4.307 4.527 0.001 0.000 0.299 230 F C 2.153 177.775 175.800 -0.297 0.000 1.103 230 F CA 2.337 60.068 58.000 -0.447 0.000 1.228 230 F CB -0.380 38.121 39.000 -0.832 0.000 0.984 230 F HN 0.155 nan 8.300 nan 0.000 0.477 231 E N -0.465 119.656 120.200 -0.131 0.000 2.058 231 E HA -0.218 4.133 4.350 0.001 0.000 0.194 231 E C 2.065 178.562 176.600 -0.171 0.000 0.997 231 E CA 2.071 58.381 56.400 -0.151 0.000 0.801 231 E CB -0.346 29.364 29.700 0.017 0.000 0.746 231 E HN 0.465 nan 8.360 nan 0.000 0.450 232 T N 1.110 115.586 114.554 -0.130 0.000 2.674 232 T HA -0.126 4.224 4.350 0.001 0.000 0.265 232 T C 1.767 176.387 174.700 -0.134 0.000 1.039 232 T CA 1.270 63.307 62.100 -0.106 0.000 1.150 232 T CB -0.079 68.739 68.868 -0.083 0.000 0.864 232 T HN 0.058 nan 8.240 nan 0.000 0.427 233 K N 0.630 120.927 120.400 -0.172 0.000 2.026 233 K HA 0.015 4.335 4.320 0.001 0.000 0.208 233 K C 2.032 178.497 176.600 -0.225 0.000 1.048 233 K CA 1.259 57.442 56.287 -0.174 0.000 0.929 233 K CB -0.817 31.592 32.500 -0.152 0.000 0.713 233 K HN 0.320 nan 8.250 nan 0.000 0.439 234 F N 1.482 121.095 119.950 -0.561 0.000 2.134 234 F HA -0.150 4.378 4.527 0.001 0.000 0.299 234 F C 2.861 178.437 175.800 -0.373 0.000 1.097 234 F CA 1.222 58.871 58.000 -0.585 0.000 1.264 234 F CB -0.911 37.548 39.000 -0.902 0.000 1.001 234 F HN 0.039 nan 8.300 nan 0.000 0.479 235 S N -0.313 115.312 115.700 -0.125 0.000 2.383 235 S HA -0.217 4.253 4.470 0.001 0.000 0.229 235 S C 1.948 176.472 174.600 -0.127 0.000 1.030 235 S CA 1.785 59.927 58.200 -0.097 0.000 1.002 235 S CB -0.296 62.857 63.200 -0.077 0.000 0.829 235 S HN 0.513 nan 8.310 nan 0.000 0.467 236 E N -0.482 119.619 120.200 -0.164 0.000 2.230 236 E HA -0.026 4.324 4.350 0.001 0.000 0.192 236 E C 2.059 178.442 176.600 -0.363 0.000 0.987 236 E CA 1.387 57.690 56.400 -0.161 0.000 0.841 236 E CB 0.118 29.783 29.700 -0.059 0.000 0.783 236 E HN 0.854 nan 8.360 nan 0.000 0.481 237 T N -2.851 111.427 114.554 -0.460 0.000 3.182 237 T HA 0.051 4.401 4.350 0.001 0.000 0.244 237 T C 2.058 176.499 174.700 -0.432 0.000 0.981 237 T CA 0.133 61.874 62.100 -0.599 0.000 1.182 237 T CB -0.499 67.959 68.868 -0.683 0.000 1.043 237 T HN -0.076 nan 8.240 nan 0.000 0.424 238 V N 1.973 121.609 119.914 -0.464 0.000 2.343 238 V HA 0.029 4.149 4.120 0.001 0.000 0.247 238 V C 1.639 177.632 176.094 -0.168 0.000 1.051 238 V CA 2.007 64.088 62.300 -0.366 0.000 1.036 238 V CB -1.195 30.301 31.823 -0.546 0.000 0.654 238 V HN 0.634 nan 8.190 nan 0.000 0.451 239 R N -1.233 119.181 120.500 -0.143 0.000 3.951 239 R HA -0.150 4.190 4.340 0.001 0.000 0.352 239 R C 0.008 176.308 176.300 -0.002 0.000 1.178 239 R CA 0.628 56.688 56.100 -0.068 0.000 0.949 239 R CB -2.218 28.041 30.300 -0.068 0.000 1.452 239 R HN 0.606 nan 8.270 nan 0.000 0.540 240 V N -2.325 117.620 119.914 0.051 0.000 2.834 240 V HA 0.697 4.818 4.120 0.001 0.000 0.313 240 V C -2.138 174.025 176.094 0.115 0.000 1.060 240 V CA -2.432 59.928 62.300 0.099 0.000 0.989 240 V CB 1.512 33.431 31.823 0.160 0.000 1.041 240 V HN -0.198 nan 8.190 nan 0.000 0.459 241 P HA 0.251 nan 4.420 nan 0.000 0.262 241 P C -0.630 176.745 177.300 0.124 0.000 1.182 241 P CA 0.623 63.764 63.100 0.067 0.000 0.761 241 P CB 0.433 32.152 31.700 0.032 0.000 0.795 242 S N 2.564 118.330 115.700 0.109 0.000 2.575 242 S HA 0.428 4.898 4.470 0.001 0.000 0.278 242 S C -0.993 173.681 174.600 0.124 0.000 1.139 242 S CA -0.733 57.559 58.200 0.153 0.000 0.954 242 S CB 1.644 64.867 63.200 0.039 0.000 1.054 242 S HN 0.366 nan 8.310 nan 0.000 0.483 243 Q N 0.693 120.619 119.800 0.210 0.000 2.347 243 Q HA 0.607 4.948 4.340 0.001 0.000 0.271 243 Q C -0.585 175.524 176.000 0.182 0.000 1.064 243 Q CA -0.766 55.133 55.803 0.161 0.000 0.800 243 Q CB 2.352 31.166 28.738 0.127 0.000 1.304 243 Q HN 0.817 nan 8.270 nan 0.000 0.438 244 G N 2.602 111.478 108.800 0.127 0.000 2.370 244 G HA2 0.671 4.631 3.960 0.001 0.000 0.317 244 G HA3 0.671 4.631 3.960 0.001 0.000 0.317 244 G C -0.993 173.930 174.900 0.037 0.000 1.162 244 G CA -0.237 44.883 45.100 0.032 0.000 0.922 244 G HN 0.410 nan 8.290 nan 0.000 0.454 245 L N 1.904 123.138 121.223 0.018 0.000 2.422 245 L HA 0.368 4.708 4.340 0.001 0.000 0.264 245 L C -0.322 176.602 176.870 0.090 0.000 0.984 245 L CA -1.143 53.755 54.840 0.098 0.000 0.819 245 L CB 2.620 44.806 42.059 0.212 0.000 1.330 245 L HN 0.493 nan 8.230 nan 0.000 0.410 246 D N 1.805 122.281 120.400 0.126 0.000 2.455 246 D HA -0.035 4.605 4.640 0.001 0.000 0.241 246 D C 0.962 177.373 176.300 0.185 0.000 1.138 246 D CA -0.213 53.877 54.000 0.150 0.000 0.877 246 D CB 1.410 42.298 40.800 0.147 0.000 1.187 246 D HN 0.483 nan 8.370 nan 0.000 0.451 247 L N 4.686 126.018 121.223 0.182 0.000 2.021 247 L HA -0.213 4.127 4.340 0.001 0.000 0.215 247 L C 1.982 178.961 176.870 0.182 0.000 1.074 247 L CA 1.870 56.803 54.840 0.155 0.000 0.760 247 L CB -0.419 41.713 42.059 0.120 0.000 0.889 247 L HN 0.531 nan 8.230 nan 0.000 0.433 248 E N -0.808 119.490 120.200 0.164 0.000 2.122 248 E HA -0.031 4.319 4.350 0.001 0.000 0.190 248 E C 2.147 178.915 176.600 0.279 0.000 0.977 248 E CA 0.906 57.418 56.400 0.186 0.000 0.820 248 E CB -0.057 29.726 29.700 0.139 0.000 0.770 248 E HN 0.612 nan 8.360 nan 0.000 0.462 249 A N 1.318 124.279 122.820 0.234 0.000 1.948 249 A HA -0.179 4.141 4.320 0.001 0.000 0.220 249 A C 1.367 179.117 177.584 0.277 0.000 1.177 249 A CA 0.670 52.848 52.037 0.235 0.000 0.636 249 A CB -0.715 18.388 19.000 0.172 0.000 0.815 249 A HN 0.271 nan 8.150 nan 0.000 0.449 253 G N 0.794 109.634 108.800 0.068 0.000 4.338 253 G HA2 -0.110 3.851 3.960 0.001 0.000 0.195 253 G HA3 -0.110 3.851 3.960 0.001 0.000 0.195 253 G C -1.769 172.948 174.900 -0.304 0.000 1.164 253 G CA -0.018 45.008 45.100 -0.124 0.000 0.872 253 G HN 0.021 nan 8.290 nan 0.000 0.301 254 P HA -0.077 nan 4.420 nan 0.000 0.217 254 P C 1.711 178.588 177.300 -0.705 0.000 1.148 254 P CA 1.515 64.356 63.100 -0.433 0.000 0.828 254 P CB -0.301 31.151 31.700 -0.413 0.000 0.783 255 Y N -1.093 118.611 120.300 -0.994 0.000 2.315 255 Y HA -0.106 4.445 4.550 0.000 0.000 0.288 255 Y C 1.748 177.472 175.900 -0.293 0.000 1.154 255 Y CA 0.871 58.550 58.100 -0.702 0.000 1.229 255 Y CB -1.824 36.394 38.460 -0.403 0.000 0.980 255 Y HN -0.134 nan 8.280 nan 0.000 0.540 256 L N 0.590 121.260 121.223 -0.922 0.000 2.376 256 L HA -0.087 4.253 4.340 0.001 0.000 0.219 256 L C 2.559 179.232 176.870 -0.328 0.000 1.133 256 L CA 1.406 55.843 54.840 -0.671 0.000 0.816 256 L CB -0.406 41.233 42.059 -0.699 0.000 0.933 256 L HN 0.366 nan 8.230 nan 0.000 0.449 257 E N -0.060 119.993 120.200 -0.246 0.000 2.299 257 E HA -0.031 4.320 4.350 0.001 0.000 0.193 257 E C 0.559 177.058 176.600 -0.168 0.000 0.998 257 E CA -0.091 56.249 56.400 -0.101 0.000 0.851 257 E CB 0.513 30.233 29.700 0.032 0.000 0.795 257 E HN 0.126 nan 8.360 nan 0.000 0.492 258 V N 3.126 122.904 119.914 -0.227 0.000 2.617 258 V HA -0.095 4.025 4.120 0.001 0.000 0.304 258 V C 0.098 175.911 176.094 -0.469 0.000 1.040 258 V CA 0.454 62.473 62.300 -0.470 0.000 1.149 258 V CB 0.181 31.961 31.823 -0.073 0.000 0.914 258 V HN 0.410 nan 8.190 nan 0.000 0.487 259 N N 4.675 122.966 118.700 -0.681 0.000 2.571 259 N HA 0.553 5.294 4.740 0.001 0.000 0.273 259 N C -2.628 172.852 175.510 -0.051 0.000 1.340 259 N CA -2.164 50.751 53.050 -0.226 0.000 0.789 259 N CB 1.580 40.003 38.487 -0.107 0.000 1.514 259 N HN 0.118 nan 8.380 nan 0.000 0.499 260 P HA -0.017 nan 4.420 nan 0.000 0.239 260 P C 0.251 177.708 177.300 0.263 0.000 1.184 260 P CA 0.930 64.104 63.100 0.123 0.000 0.760 260 P CB 0.189 31.938 31.700 0.081 0.000 0.884 261 Q N -1.949 118.008 119.800 0.261 0.000 2.282 261 Q HA 0.059 4.399 4.340 0.001 0.000 0.206 261 Q C 0.297 176.464 176.000 0.279 0.000 0.878 261 Q CA 0.056 56.029 55.803 0.284 0.000 0.944 261 Q CB -0.155 28.673 28.738 0.149 0.000 1.100 261 Q HN 0.563 nan 8.270 nan 0.000 0.509 262 H N 1.109 120.264 119.070 0.141 0.000 2.848 262 H HA 0.150 4.706 4.556 0.001 0.000 0.341 262 H C -0.069 175.338 175.328 0.131 0.000 1.060 262 H CA -0.037 56.069 56.048 0.096 0.000 1.444 262 H CB 0.705 30.547 29.762 0.133 0.000 1.446 262 H HN -0.261 nan 8.280 nan 0.000 0.583 263 R N 3.258 123.810 120.500 0.086 0.000 2.229 263 R HA 0.367 4.707 4.340 0.001 0.000 0.332 263 R C -0.603 175.837 176.300 0.234 0.000 0.989 263 R CA -0.304 55.911 56.100 0.192 0.000 0.842 263 R CB 0.325 30.645 30.300 0.034 0.000 1.119 263 R HN 0.503 nan 8.270 nan 0.000 0.456 264 I N 4.168 124.843 120.570 0.175 0.000 2.447 264 I HA 0.357 4.528 4.170 0.001 0.000 0.287 264 I C -0.709 175.351 176.117 -0.095 0.000 1.023 264 I CA -0.725 60.572 61.300 -0.004 0.000 1.083 264 I CB 1.328 39.262 38.000 -0.111 0.000 1.245 264 I HN 0.336 nan 8.210 nan 0.000 0.434 265 F N 5.463 125.374 119.950 -0.066 0.000 2.408 265 F HA 0.481 5.008 4.527 0.001 0.000 0.344 265 F C -0.241 175.351 175.800 -0.346 0.000 1.112 265 F CA -0.362 57.643 58.000 0.008 0.000 1.096 265 F CB 0.998 40.000 39.000 0.004 0.000 1.129 265 F HN 0.190 nan 8.300 nan 0.000 0.486 266 F N 3.949 124.030 119.950 0.218 0.000 2.411 266 F HA 0.454 4.981 4.527 0.001 0.000 0.352 266 F C -0.682 175.207 175.800 0.148 0.000 1.123 266 F CA -0.891 57.178 58.000 0.116 0.000 1.044 266 F CB 1.049 40.095 39.000 0.076 0.000 1.135 266 F HN 0.073 nan 8.300 nan 0.000 0.461 267 L N 3.419 124.775 121.223 0.220 0.000 2.257 267 L HA 0.317 4.657 4.340 0.001 0.000 0.290 267 L C -0.011 176.956 176.870 0.161 0.000 1.044 267 L CA -0.363 54.568 54.840 0.151 0.000 0.810 267 L CB 0.966 43.041 42.059 0.026 0.000 1.193 267 L HN 0.571 nan 8.230 nan 0.000 0.425 268 E N 2.350 122.659 120.200 0.181 0.000 2.145 268 E HA 0.571 4.921 4.350 0.001 0.000 0.270 268 E C -0.958 175.752 176.600 0.183 0.000 0.906 268 E CA -0.429 56.104 56.400 0.221 0.000 0.761 268 E CB 1.042 30.861 29.700 0.198 0.000 1.116 268 E HN 0.663 nan 8.360 nan 0.000 0.408 269 T N 0.505 115.159 114.554 0.167 0.000 2.916 269 T HA 0.696 5.046 4.350 0.001 0.000 0.292 269 T C -0.098 174.686 174.700 0.141 0.000 1.055 269 T CA -1.003 61.159 62.100 0.103 0.000 1.009 269 T CB 1.684 70.511 68.868 -0.070 0.000 1.118 269 T HN 0.425 nan 8.240 nan 0.000 0.497 270 A N 1.905 124.763 122.820 0.063 0.000 2.454 270 A HA 0.668 4.988 4.320 0.001 0.000 0.260 270 A C 0.647 178.251 177.584 0.033 0.000 1.106 270 A CA -0.078 51.988 52.037 0.050 0.000 0.780 270 A CB -0.694 18.316 19.000 0.016 0.000 1.044 270 A HN 1.745 nan 8.150 nan 0.000 0.498 271 S N 0.598 116.331 115.700 0.055 0.000 2.661 271 S HA 0.618 5.088 4.470 0.001 0.000 0.268 271 S C 0.466 175.073 174.600 0.013 0.000 1.162 271 S CA 0.025 58.250 58.200 0.041 0.000 0.817 271 S CB 0.762 64.056 63.200 0.157 0.000 1.141 271 S HN 1.803 nan 8.310 nan 0.000 0.477 272 A N 0.130 122.948 122.820 -0.003 0.000 2.209 272 A HA 0.331 4.652 4.320 0.001 0.000 0.212 272 A C 1.462 179.013 177.584 -0.055 0.000 1.158 272 A CA 1.289 53.313 52.037 -0.021 0.000 0.742 272 A CB -0.904 18.088 19.000 -0.014 0.000 0.790 272 A HN 1.699 nan 8.150 nan 0.000 0.472 273 V N -5.249 114.606 119.914 -0.099 0.000 3.252 273 V HA 0.144 4.264 4.120 0.001 0.000 0.320 273 V C 1.314 177.229 176.094 -0.298 0.000 1.459 273 V CA 0.843 63.024 62.300 -0.199 0.000 1.095 273 V CB -0.794 30.876 31.823 -0.254 0.000 0.997 273 V HN 0.176 nan 8.190 nan 0.000 0.469 274 T N 2.198 116.643 114.554 -0.181 0.000 2.803 274 T HA -0.168 4.182 4.350 0.001 0.000 0.269 274 T C 1.821 176.448 174.700 -0.121 0.000 1.052 274 T CA 2.191 64.212 62.100 -0.132 0.000 1.136 274 T CB -0.264 68.614 68.868 0.016 0.000 0.864 274 T HN 0.857 nan 8.240 nan 0.000 0.467 275 E N 2.030 122.170 120.200 -0.099 0.000 2.160 275 E HA -0.208 4.142 4.350 0.001 0.000 0.195 275 E C 2.024 178.564 176.600 -0.100 0.000 0.991 275 E CA 1.032 57.384 56.400 -0.080 0.000 0.810 275 E CB -0.384 29.280 29.700 -0.060 0.000 0.742 275 E HN 0.344 nan 8.360 nan 0.000 0.466 276 R N 0.330 120.745 120.500 -0.142 0.000 2.090 276 R HA 0.035 4.375 4.340 0.001 0.000 0.228 276 R C 2.550 178.771 176.300 -0.131 0.000 1.110 276 R CA 0.792 56.808 56.100 -0.139 0.000 0.973 276 R CB -1.017 29.183 30.300 -0.167 0.000 0.869 276 R HN 0.269 nan 8.270 nan 0.000 0.440 277 L N 0.778 121.900 121.223 -0.168 0.000 2.017 277 L HA -0.115 4.225 4.340 0.001 0.000 0.208 277 L C 2.209 179.027 176.870 -0.087 0.000 1.073 277 L CA 1.344 56.142 54.840 -0.069 0.000 0.745 277 L CB -0.383 41.680 42.059 0.006 0.000 0.894 277 L HN -0.158 nan 8.230 nan 0.000 0.432 278 V N -0.276 119.584 119.914 -0.091 0.000 2.287 278 V HA -0.343 3.777 4.120 0.001 0.000 0.248 278 V C 2.559 178.587 176.094 -0.111 0.000 1.053 278 V CA 2.180 64.416 62.300 -0.107 0.000 1.027 278 V CB -0.608 31.174 31.823 -0.068 0.000 0.646 278 V HN 0.435 nan 8.190 nan 0.000 0.447 279 L N -1.014 120.162 121.223 -0.079 0.000 2.012 279 L HA -0.224 4.116 4.340 0.001 0.000 0.210 279 L C 2.447 179.302 176.870 -0.025 0.000 1.073 279 L CA 1.582 56.394 54.840 -0.046 0.000 0.748 279 L CB -0.507 41.522 42.059 -0.051 0.000 0.891 279 L HN 0.348 nan 8.230 nan 0.000 0.431 280 L N -0.148 121.046 121.223 -0.048 0.000 2.093 280 L HA -0.183 4.157 4.340 0.001 0.000 0.208 280 L C 2.707 179.547 176.870 -0.050 0.000 1.085 280 L CA 1.572 56.419 54.840 0.011 0.000 0.755 280 L CB -0.552 41.535 42.059 0.046 0.000 0.904 280 L HN 0.116 nan 8.230 nan 0.000 0.435 281 R N -0.640 119.617 120.500 -0.404 0.000 2.081 281 R HA -0.172 4.169 4.340 0.001 0.000 0.235 281 R C 1.854 177.942 176.300 -0.353 0.000 1.131 281 R CA 1.880 57.437 56.100 -0.906 0.000 0.960 281 R CB -0.314 29.287 30.300 -1.164 0.000 0.856 281 R HN 0.376 nan 8.270 nan 0.000 0.436 282 D N -0.511 119.774 120.400 -0.191 0.000 2.117 282 D HA -0.195 4.445 4.640 0.001 0.000 0.197 282 D C 1.560 177.856 176.300 -0.006 0.000 0.987 282 D CA 1.164 55.107 54.000 -0.096 0.000 0.829 282 D CB -0.368 40.395 40.800 -0.061 0.000 0.961 282 D HN 0.300 nan 8.370 nan 0.000 0.460 283 Y N 1.797 122.075 120.300 -0.037 0.000 2.133 283 Y HA -0.155 4.395 4.550 0.001 0.000 0.287 283 Y C 2.097 178.107 175.900 0.185 0.000 1.134 283 Y CA 1.460 59.603 58.100 0.072 0.000 1.133 283 Y CB 0.140 38.652 38.460 0.086 0.000 0.987 283 Y HN -0.163 nan 8.280 nan 0.000 0.502 284 E N -0.169 120.267 120.200 0.393 0.000 2.208 284 E HA -0.142 4.208 4.350 0.001 0.000 0.193 284 E C 2.311 179.036 176.600 0.208 0.000 0.988 284 E CA 1.154 57.800 56.400 0.409 0.000 0.828 284 E CB -0.533 29.452 29.700 0.475 0.000 0.763 284 E HN 0.603 nan 8.360 nan 0.000 0.478 285 S N 0.957 116.684 115.700 0.045 0.000 2.469 285 S HA -0.084 4.386 4.470 0.001 0.000 0.238 285 S C 1.647 176.160 174.600 -0.145 0.000 0.998 285 S CA 0.683 58.840 58.200 -0.071 0.000 0.957 285 S CB -0.152 62.967 63.200 -0.137 0.000 0.764 285 S HN 0.188 nan 8.310 nan 0.000 0.514 286 K N -0.382 119.893 120.400 -0.208 0.000 2.296 286 K HA 0.043 4.363 4.320 0.001 0.000 0.200 286 K C 1.039 177.317 176.600 -0.536 0.000 1.048 286 K CA 1.078 57.105 56.287 -0.434 0.000 0.966 286 K CB -0.174 31.919 32.500 -0.678 0.000 0.754 286 K HN 0.528 nan 8.250 nan 0.000 0.466 287 Y N -0.107 120.116 120.300 -0.128 0.000 2.558 287 Y HA 0.079 4.630 4.550 0.001 0.000 0.273 287 Y C 1.062 176.922 175.900 -0.066 0.000 1.100 287 Y CA 0.192 58.239 58.100 -0.089 0.000 1.276 287 Y CB 0.917 39.347 38.460 -0.050 0.000 1.196 287 Y HN -0.195 nan 8.280 nan 0.000 0.527 288 T N 2.115 116.716 114.554 0.079 0.000 2.848 288 T HA 0.284 4.634 4.350 0.001 0.000 0.285 288 T C -2.323 172.273 174.700 -0.173 0.000 0.995 288 T CA -2.387 59.718 62.100 0.007 0.000 0.970 288 T CB 1.750 70.709 68.868 0.152 0.000 0.976 288 T HN -0.149 nan 8.240 nan 0.000 0.441 289 P HA 0.190 nan 4.420 nan 0.000 0.249 289 P C -0.059 176.806 177.300 -0.725 0.000 1.229 289 P CA 0.071 62.808 63.100 -0.605 0.000 0.788 289 P CB -0.081 31.167 31.700 -0.754 0.000 1.072 290 F N 1.816 121.625 119.950 -0.236 0.000 2.560 290 F HA 0.249 4.776 4.527 0.001 0.000 0.338 290 F C 1.115 176.559 175.800 -0.593 0.000 1.201 290 F CA -0.454 57.319 58.000 -0.379 0.000 1.291 290 F CB -0.547 38.403 39.000 -0.084 0.000 1.627 290 F HN -0.190 nan 8.300 nan 0.000 0.588 291 T N -2.359 111.778 114.554 -0.694 0.000 2.912 291 T HA 0.784 5.134 4.350 0.001 0.000 0.288 291 T C -1.005 173.138 174.700 -0.927 0.000 1.030 291 T CA -0.705 61.082 62.100 -0.521 0.000 1.020 291 T CB 1.933 70.769 68.868 -0.053 0.000 1.056 291 T HN 0.142 nan 8.240 nan 0.000 0.480 292 Y N -0.922 119.425 120.300 0.077 0.000 2.571 292 Y HA 0.617 5.168 4.550 0.001 0.000 0.341 292 Y C 0.059 176.143 175.900 0.307 0.000 1.076 292 Y CA -1.149 57.045 58.100 0.156 0.000 1.029 292 Y CB 2.327 40.854 38.460 0.111 0.000 1.308 292 Y HN 0.737 nan 8.280 nan 0.000 0.461 293 T N 2.085 116.892 114.554 0.421 0.000 2.841 293 T HA 0.644 4.994 4.350 0.001 0.000 0.283 293 T C -1.074 173.742 174.700 0.194 0.000 1.000 293 T CA -0.709 61.586 62.100 0.324 0.000 0.977 293 T CB 1.524 70.516 68.868 0.206 0.000 0.979 293 T HN 0.363 nan 8.240 nan 0.000 0.446 294 V N 4.459 124.470 119.914 0.160 0.000 2.417 294 V HA 0.709 4.829 4.120 0.001 0.000 0.291 294 V C -0.094 175.989 176.094 -0.018 0.000 1.024 294 V CA -0.738 61.539 62.300 -0.040 0.000 0.861 294 V CB 1.263 33.019 31.823 -0.112 0.000 0.985 294 V HN 0.956 nan 8.190 nan 0.000 0.436 295 K N 3.154 123.490 120.400 -0.107 0.000 2.533 295 K HA 0.669 4.990 4.320 0.001 0.000 0.284 295 K C -1.763 174.736 176.600 -0.167 0.000 1.025 295 K CA -0.907 55.365 56.287 -0.025 0.000 0.900 295 K CB 1.694 34.242 32.500 0.081 0.000 1.519 295 K HN 0.224 nan 8.250 nan 0.000 0.432 296 F N 0.385 120.338 119.950 0.004 0.000 2.404 296 F HA 0.469 4.997 4.527 0.001 0.000 0.339 296 F C 1.476 177.280 175.800 0.007 0.000 1.105 296 F CA 1.238 59.237 58.000 -0.002 0.000 1.087 296 F CB 1.664 40.662 39.000 -0.004 0.000 1.143 296 F HN 0.985 nan 8.300 nan 0.000 0.491 297 G N 1.539 110.431 108.800 0.153 0.000 3.206 297 G HA2 -0.255 3.706 3.960 0.001 0.000 0.217 297 G HA3 -0.255 3.706 3.960 0.001 0.000 0.217 297 G C -0.109 174.833 174.900 0.071 0.000 1.350 297 G CA 0.232 45.400 45.100 0.113 0.000 0.836 297 G HN 0.786 nan 8.290 nan 0.000 0.548 298 K N -0.020 120.422 120.400 0.071 0.000 2.318 298 K HA 0.882 5.202 4.320 0.001 0.000 0.249 298 K C -0.023 176.609 176.600 0.054 0.000 0.942 298 K CA 0.147 56.468 56.287 0.056 0.000 0.808 298 K CB 1.794 34.327 32.500 0.055 0.000 1.189 298 K HN 2.033 nan 8.250 nan 0.000 0.428 299 G N -1.343 107.489 108.800 0.054 0.000 2.672 299 G HA2 0.571 4.532 3.960 0.001 0.000 0.292 299 G HA3 0.571 4.532 3.960 0.001 0.000 0.292 299 G C 0.072 175.010 174.900 0.063 0.000 1.375 299 G CA -0.158 44.980 45.100 0.063 0.000 0.890 299 G HN 0.912 nan 8.290 nan 0.000 0.476 300 E N -1.120 119.121 120.200 0.068 0.000 2.453 300 E HA 0.406 4.757 4.350 0.001 0.000 0.211 300 E C 0.476 177.117 176.600 0.069 0.000 0.897 300 E CA 1.292 57.725 56.400 0.056 0.000 1.063 300 E CB 0.331 30.055 29.700 0.040 0.000 1.080 300 E HN 0.874 nan 8.360 nan 0.000 0.512 301 D N -1.940 118.521 120.400 0.102 0.000 2.665 301 D HA 0.216 4.856 4.640 0.001 0.000 0.287 301 D C -0.296 176.129 176.300 0.207 0.000 1.266 301 D CA 0.126 54.202 54.000 0.127 0.000 0.830 301 D CB 0.398 41.259 40.800 0.101 0.000 1.356 301 D HN -0.055 nan 8.370 nan 0.000 0.437 302 D N -0.943 119.607 120.400 0.251 0.000 2.363 302 D HA -0.044 4.596 4.640 0.001 0.000 0.226 302 D C 0.711 177.404 176.300 0.656 0.000 1.020 302 D CA 0.243 54.469 54.000 0.377 0.000 0.892 302 D CB -0.135 40.827 40.800 0.271 0.000 0.900 302 D HN 0.395 nan 8.370 nan 0.000 0.531 303 R N -0.539 120.257 120.500 0.493 0.000 2.359 303 R HA 0.181 4.521 4.340 0.001 0.000 0.231 303 R C -0.087 176.567 176.300 0.590 0.000 0.913 303 R CA 0.060 56.438 56.100 0.463 0.000 1.075 303 R CB 0.401 30.700 30.300 -0.002 0.000 1.087 303 R HN 0.014 nan 8.270 nan 0.000 0.515 304 T N 1.467 116.320 114.554 0.499 0.000 2.779 304 T HA 0.269 4.619 4.350 0.001 0.000 0.280 304 T C -0.596 174.219 174.700 0.191 0.000 0.987 304 T CA -0.504 61.770 62.100 0.289 0.000 0.966 304 T CB 1.925 70.896 68.868 0.171 0.000 0.933 304 T HN 0.084 nan 8.240 nan 0.000 0.442 305 L N 5.022 126.120 121.223 -0.208 0.000 2.283 305 L HA 0.496 4.836 4.340 0.001 0.000 0.287 305 L C -0.783 175.957 176.870 -0.216 0.000 1.073 305 L CA -0.522 54.067 54.840 -0.418 0.000 0.822 305 L CB 0.338 41.836 42.059 -0.935 0.000 1.186 305 L HN 0.383 nan 8.230 nan 0.000 0.436 306 V N 7.025 126.871 119.914 -0.113 0.000 2.333 306 V HA 0.262 4.382 4.120 0.001 0.000 0.274 306 V C 0.525 176.523 176.094 -0.161 0.000 1.028 306 V CA -0.463 61.774 62.300 -0.105 0.000 0.851 306 V CB 1.181 32.993 31.823 -0.018 0.000 1.000 306 V HN 0.578 nan 8.190 nan 0.000 0.456 307 I N 8.447 128.839 120.570 -0.297 0.000 2.505 307 I HA 0.175 4.345 4.170 0.001 0.000 0.287 307 I C -1.552 174.485 176.117 -0.133 0.000 1.104 307 I CA -1.269 59.828 61.300 -0.337 0.000 1.387 307 I CB 1.126 38.651 38.000 -0.791 0.000 1.404 307 I HN 0.455 nan 8.210 nan 0.000 0.528 308 P HA 0.097 nan 4.420 nan 0.000 0.220 308 P C -0.159 177.181 177.300 0.067 0.000 1.778 308 P CA 0.165 63.275 63.100 0.017 0.000 0.912 308 P CB 0.182 31.887 31.700 0.008 0.000 1.861 309 T N -0.606 114.032 114.554 0.139 0.000 2.739 309 T HA 0.334 4.684 4.350 0.001 0.000 0.303 309 T C -2.127 172.717 174.700 0.240 0.000 1.389 309 T CA -0.398 61.800 62.100 0.165 0.000 1.001 309 T CB 1.843 70.809 68.868 0.164 0.000 1.436 309 T HN -0.063 nan 8.240 nan 0.000 0.500 310 D N 1.252 121.722 120.400 0.116 0.000 2.278 310 D HA 0.672 5.312 4.640 0.001 0.000 0.245 310 D C -0.987 175.230 176.300 -0.138 0.000 1.052 310 D CA -0.281 53.736 54.000 0.029 0.000 0.834 310 D CB 0.752 41.555 40.800 0.005 0.000 1.194 310 D HN 0.415 nan 8.370 nan 0.000 0.481 311 L N 2.582 123.549 121.223 -0.428 0.000 2.388 311 L HA 0.400 4.740 4.340 0.001 0.000 0.264 311 L C -0.326 176.272 176.870 -0.454 0.000 0.998 311 L CA -1.235 53.298 54.840 -0.512 0.000 0.817 311 L CB 2.036 43.653 42.059 -0.737 0.000 1.338 311 L HN 0.507 nan 8.230 nan 0.000 0.414 312 D N -0.263 119.984 120.400 -0.256 0.000 2.398 312 D HA -0.009 4.631 4.640 0.001 0.000 0.247 312 D C 0.911 177.087 176.300 -0.205 0.000 1.227 312 D CA -0.357 53.544 54.000 -0.164 0.000 0.980 312 D CB 0.579 41.367 40.800 -0.021 0.000 1.106 312 D HN 0.699 nan 8.370 nan 0.000 0.493 313 E N -0.709 119.345 120.200 -0.245 0.000 2.153 313 E HA -0.288 4.062 4.350 0.001 0.000 0.194 313 E C 1.440 177.901 176.600 -0.232 0.000 0.988 313 E CA 1.026 57.246 56.400 -0.299 0.000 0.811 313 E CB -0.645 28.829 29.700 -0.377 0.000 0.746 313 E HN 0.580 nan 8.360 nan 0.000 0.466 314 Y N 1.482 121.824 120.300 0.071 0.000 2.200 314 Y HA -0.087 4.463 4.550 0.001 0.000 0.290 314 Y C 2.396 178.448 175.900 0.253 0.000 1.137 314 Y CA 1.491 59.709 58.100 0.197 0.000 1.163 314 Y CB -0.359 38.235 38.460 0.224 0.000 0.988 314 Y HN 0.058 nan 8.280 nan 0.000 0.518 315 Q N -0.296 119.676 119.800 0.287 0.000 2.245 315 Q HA -0.026 4.315 4.340 0.001 0.000 0.201 315 Q C 2.535 178.588 176.000 0.087 0.000 0.955 315 Q CA 0.777 56.645 55.803 0.109 0.000 0.870 315 Q CB -0.292 28.355 28.738 -0.152 0.000 0.945 315 Q HN 0.486 nan 8.270 nan 0.000 0.461 316 A N 2.098 124.895 122.820 -0.039 0.000 1.927 316 A HA -0.189 4.132 4.320 0.001 0.000 0.220 316 A C -0.403 177.313 177.584 0.221 0.000 1.185 316 A CA 1.580 53.579 52.037 -0.063 0.000 0.639 316 A CB -1.628 17.303 19.000 -0.114 0.000 0.820 316 A HN 0.251 nan 8.150 nan 0.000 0.451 317 P HA -0.152 nan 4.420 nan 0.000 0.221 317 P C 1.283 178.754 177.300 0.285 0.000 1.145 317 P CA 0.941 64.184 63.100 0.238 0.000 0.795 317 P CB -0.164 31.661 31.700 0.208 0.000 0.775 318 F N -0.009 120.030 119.950 0.148 0.000 2.095 318 F HA -0.064 4.463 4.527 0.001 0.000 0.298 318 F C 1.021 176.927 175.800 0.178 0.000 1.104 318 F CA 1.094 59.172 58.000 0.130 0.000 1.232 318 F CB -0.846 38.252 39.000 0.162 0.000 0.987 318 F HN -0.179 nan 8.300 nan 0.000 0.475 322 L N 3.314 124.519 121.223 -0.031 0.000 2.012 322 L HA 0.052 4.393 4.340 0.001 0.000 0.210 322 L C -0.829 175.935 176.870 -0.176 0.000 1.073 322 L CA 2.807 57.588 54.840 -0.098 0.000 0.748 322 L CB -1.784 40.190 42.059 -0.142 0.000 0.891 322 L HN 0.125 nan 8.230 nan 0.000 0.431 323 P HA -0.177 nan 4.420 nan 0.000 0.216 323 P C 1.511 178.533 177.300 -0.463 0.000 1.150 323 P CA 1.696 64.520 63.100 -0.460 0.000 0.843 323 P CB -0.194 31.093 31.700 -0.690 0.000 0.787 324 F N -0.451 119.415 119.950 -0.141 0.000 2.259 324 F HA -0.092 4.435 4.527 0.001 0.000 0.298 324 F C 2.490 178.249 175.800 -0.067 0.000 1.088 324 F CA 1.126 59.078 58.000 -0.080 0.000 1.358 324 F CB -1.404 37.570 39.000 -0.042 0.000 1.040 324 F HN -0.042 nan 8.300 nan 0.000 0.505 325 Q N 0.295 120.114 119.800 0.032 0.000 2.061 325 Q HA -0.194 4.147 4.340 0.001 0.000 0.204 325 Q C 2.327 178.257 176.000 -0.116 0.000 0.984 325 Q CA 1.911 57.689 55.803 -0.043 0.000 0.846 325 Q CB -0.393 28.323 28.738 -0.037 0.000 0.902 325 Q HN 0.440 nan 8.270 nan 0.000 0.421 326 I N 0.354 120.812 120.570 -0.188 0.000 2.202 326 I HA -0.276 3.895 4.170 0.001 0.000 0.242 326 I C 2.146 178.011 176.117 -0.420 0.000 1.091 326 I CA 1.010 62.101 61.300 -0.348 0.000 1.368 326 I CB -0.230 37.534 38.000 -0.393 0.000 1.058 326 I HN 0.173 nan 8.210 nan 0.000 0.410 327 L N 0.535 121.593 121.223 -0.276 0.000 2.083 327 L HA -0.187 4.153 4.340 0.001 0.000 0.209 327 L C 2.866 179.492 176.870 -0.407 0.000 1.083 327 L CA 1.208 55.911 54.840 -0.228 0.000 0.752 327 L CB -0.741 41.285 42.059 -0.056 0.000 0.899 327 L HN 0.246 nan 8.230 nan 0.000 0.433 328 A N -0.602 121.939 122.820 -0.464 0.000 1.883 328 A HA -0.298 4.022 4.320 0.001 0.000 0.217 328 A C 2.327 179.590 177.584 -0.535 0.000 1.186 328 A CA 1.946 53.471 52.037 -0.853 0.000 0.624 328 A CB -0.983 17.670 19.000 -0.579 0.000 0.822 328 A HN 0.543 nan 8.150 nan 0.000 0.444 329 H N -1.137 117.713 119.070 -0.367 0.000 2.293 329 H HA -0.193 4.364 4.556 0.001 0.000 0.300 329 H C 2.079 177.318 175.328 -0.149 0.000 1.082 329 H CA 2.301 58.217 56.048 -0.221 0.000 1.308 329 H CB -0.276 29.420 29.762 -0.110 0.000 1.375 329 H HN 0.575 nan 8.280 nan 0.000 0.495 330 H N 0.239 119.079 119.070 -0.384 0.000 2.357 330 H HA -0.004 4.552 4.556 0.001 0.000 0.301 330 H C 2.701 177.773 175.328 -0.427 0.000 1.082 330 H CA 1.288 57.008 56.048 -0.548 0.000 1.342 330 H CB -0.215 28.972 29.762 -0.958 0.000 1.389 330 H HN 0.371 nan 8.280 nan 0.000 0.511 331 I N -0.079 120.364 120.570 -0.213 0.000 2.353 331 I HA -0.179 3.992 4.170 0.001 0.000 0.248 331 I C 2.573 178.583 176.117 -0.179 0.000 1.119 331 I CA 0.840 62.088 61.300 -0.087 0.000 1.417 331 I CB -0.280 37.569 38.000 -0.251 0.000 1.078 331 I HN 0.202 nan 8.210 nan 0.000 0.421 332 A N 0.593 123.208 122.820 -0.342 0.000 1.883 332 A HA -0.210 4.110 4.320 0.001 0.000 0.217 332 A C 2.246 179.683 177.584 -0.244 0.000 1.186 332 A CA 1.601 53.451 52.037 -0.312 0.000 0.624 332 A CB -0.422 18.334 19.000 -0.406 0.000 0.822 332 A HN 0.331 nan 8.150 nan 0.000 0.444 333 E N -0.565 119.446 120.200 -0.315 0.000 2.106 333 E HA -0.151 4.199 4.350 0.001 0.000 0.192 333 E C 1.980 178.504 176.600 -0.127 0.000 0.984 333 E CA 1.069 57.315 56.400 -0.257 0.000 0.806 333 E CB -0.508 28.960 29.700 -0.387 0.000 0.750 333 E HN 0.524 nan 8.360 nan 0.000 0.458 334 L N 1.741 122.925 121.223 -0.064 0.000 2.042 334 L HA -0.170 4.171 4.340 0.001 0.000 0.210 334 L C 1.821 178.709 176.870 0.030 0.000 1.076 334 L CA 1.864 56.733 54.840 0.048 0.000 0.749 334 L CB -0.221 41.956 42.059 0.195 0.000 0.893 334 L HN -0.083 nan 8.230 nan 0.000 0.432 335 K N -0.491 119.913 120.400 0.007 0.000 2.504 335 K HA 0.158 4.478 4.320 0.001 0.000 0.195 335 K C 1.008 177.596 176.600 -0.020 0.000 1.036 335 K CA 0.622 56.913 56.287 0.006 0.000 0.984 335 K CB -0.194 32.306 32.500 0.000 0.000 0.788 335 K HN 0.585 nan 8.250 nan 0.000 0.488 336 G N 1.677 110.452 108.800 -0.042 0.000 2.142 336 G HA2 -0.198 3.762 3.960 0.001 0.000 0.225 336 G HA3 -0.198 3.762 3.960 0.001 0.000 0.225 336 G C 0.202 175.067 174.900 -0.060 0.000 1.015 336 G CA 0.047 45.120 45.100 -0.045 0.000 0.716 336 G HN 0.233 nan 8.290 nan 0.000 0.508 337 N N 0.748 119.394 118.700 -0.089 0.000 2.467 337 N HA 0.086 4.827 4.740 0.001 0.000 0.184 337 N C 0.908 176.362 175.510 -0.093 0.000 1.106 337 N CA 0.726 53.717 53.050 -0.099 0.000 0.892 337 N CB -0.066 38.336 38.487 -0.141 0.000 0.969 337 N HN 0.692 nan 8.380 nan 0.000 0.454 338 K N 0.480 120.828 120.400 -0.087 0.000 4.007 338 K HA -0.174 4.146 4.320 0.001 0.000 0.279 338 K C 0.363 176.942 176.600 -0.036 0.000 0.919 338 K CA 0.014 56.268 56.287 -0.056 0.000 0.800 338 K CB -1.480 30.997 32.500 -0.037 0.000 1.572 338 K HN 0.262 nan 8.250 nan 0.000 0.443 339 L N 0.144 121.340 121.223 -0.046 0.000 2.362 339 L HA -0.129 4.212 4.340 0.001 0.000 0.219 339 L C 2.577 179.518 176.870 0.117 0.000 1.134 339 L CA 1.799 56.647 54.840 0.014 0.000 0.807 339 L CB -0.537 41.503 42.059 -0.031 0.000 0.927 339 L HN 0.647 nan 8.230 nan 0.000 0.447 340 T N -3.584 111.014 114.554 0.073 0.000 3.118 340 T HA -0.054 4.296 4.350 0.001 0.000 0.260 340 T C 0.695 175.428 174.700 0.056 0.000 1.139 340 T CA 0.141 62.286 62.100 0.074 0.000 1.085 340 T CB -0.270 68.630 68.868 0.053 0.000 0.934 340 T HN 0.308 nan 8.240 nan 0.000 0.518 341 E N 1.940 122.165 120.200 0.042 0.000 2.044 341 E HA 0.288 4.638 4.350 0.001 0.000 0.282 341 E C -0.188 176.433 176.600 0.036 0.000 1.031 341 E CA -0.470 55.945 56.400 0.025 0.000 0.824 341 E CB 0.824 30.524 29.700 0.000 0.000 1.076 341 E HN 0.451 nan 8.360 nan 0.000 0.395 342 R N 2.442 122.964 120.500 0.036 0.000 2.641 342 R HA 0.408 4.748 4.340 0.001 0.000 0.269 342 R C 0.452 176.756 176.300 0.006 0.000 1.074 342 R CA -0.063 56.061 56.100 0.040 0.000 1.133 342 R CB 0.411 30.734 30.300 0.038 0.000 1.029 342 R HN 0.523 nan 8.270 nan 0.000 0.488 343 I N -2.055 118.522 120.570 0.012 0.000 2.828 343 I HA 0.328 4.498 4.170 0.001 0.000 0.302 343 I C -0.888 175.239 176.117 0.016 0.000 1.101 343 I CA -1.344 59.895 61.300 -0.102 0.000 1.031 343 I CB 1.575 39.466 38.000 -0.181 0.000 1.231 343 I HN 0.661 nan 8.210 nan 0.000 0.427 344 Y N 1.546 121.870 120.300 0.039 0.000 3.305 344 Y HA -0.230 4.320 4.550 0.001 0.000 0.212 344 Y C 1.702 177.667 175.900 0.108 0.000 1.248 344 Y CA 1.012 59.151 58.100 0.065 0.000 1.359 344 Y CB -2.484 35.972 38.460 -0.006 0.000 1.407 344 Y HN 0.899 nan 8.280 nan 0.000 0.572 345 T N -4.182 110.480 114.554 0.181 0.000 3.085 345 T HA -0.092 4.258 4.350 0.001 0.000 0.263 345 T C 1.293 176.093 174.700 0.167 0.000 1.127 345 T CA 0.988 63.184 62.100 0.159 0.000 1.103 345 T CB -0.000 68.928 68.868 0.100 0.000 0.921 345 T HN 0.546 nan 8.240 nan 0.000 0.510 346 D N -0.124 120.385 120.400 0.181 0.000 2.349 346 D HA 0.015 4.655 4.640 0.001 0.000 0.215 346 D C 1.562 177.963 176.300 0.167 0.000 1.016 346 D CA -0.384 53.702 54.000 0.143 0.000 0.870 346 D CB -0.681 40.185 40.800 0.110 0.000 0.917 346 D HN 0.431 nan 8.370 nan 0.000 0.524 347 F N 2.338 122.340 119.950 0.086 0.000 2.075 347 F HA 0.023 4.550 4.527 0.001 0.000 0.297 347 F C 2.404 178.224 175.800 0.034 0.000 1.113 347 F CA 2.267 60.301 58.000 0.057 0.000 1.218 347 F CB -0.421 38.613 39.000 0.057 0.000 0.984 347 F HN 0.045 nan 8.300 nan 0.000 0.472 348 G N -0.138 108.820 108.800 0.264 0.000 2.446 348 G HA2 -0.233 3.727 3.960 0.001 0.000 0.217 348 G HA3 -0.233 3.727 3.960 0.001 0.000 0.217 348 G C 1.686 176.584 174.900 -0.004 0.000 1.168 348 G CA 1.325 46.509 45.100 0.139 0.000 0.771 348 G HN 0.361 nan 8.290 nan 0.000 0.551 349 V N 1.477 121.397 119.914 0.010 0.000 2.379 349 V HA 0.163 4.283 4.120 0.001 0.000 0.245 349 V C 2.384 178.442 176.094 -0.061 0.000 1.044 349 V CA 0.897 63.188 62.300 -0.015 0.000 1.036 349 V CB -0.901 30.926 31.823 0.006 0.000 0.664 349 V HN 0.567 nan 8.190 nan 0.000 0.453 353 S N -0.201 115.477 115.700 -0.036 0.000 2.501 353 S HA 0.245 4.716 4.470 0.001 0.000 0.220 353 S C 0.696 175.328 174.600 0.053 0.000 0.997 353 S CA 0.123 58.334 58.200 0.018 0.000 0.919 353 S CB 0.089 63.307 63.200 0.029 0.000 0.778 353 S HN 0.190 nan 8.310 nan 0.000 0.523 354 K N 1.616 122.042 120.400 0.043 0.000 2.422 354 K HA 0.350 4.670 4.320 0.001 0.000 0.251 354 K C 0.786 177.406 176.600 0.034 0.000 0.933 354 K CA 0.113 56.430 56.287 0.051 0.000 0.798 354 K CB 1.640 34.179 32.500 0.066 0.000 1.238 354 K HN 0.222 nan 8.250 nan 0.000 0.428 355 T N -1.200 113.374 114.554 0.033 0.000 2.951 355 T HA 0.018 4.369 4.350 0.001 0.000 0.268 355 T C 0.347 175.053 174.700 0.011 0.000 1.073 355 T CA 0.994 63.110 62.100 0.025 0.000 1.134 355 T CB 0.170 69.055 68.868 0.029 0.000 0.884 355 T HN 0.441 nan 8.240 nan 0.000 0.479 356 K N 0.700 121.101 120.400 0.002 0.000 2.533 356 K HA 0.543 4.863 4.320 0.001 0.000 0.272 356 K C -3.174 173.415 176.600 -0.018 0.000 0.985 356 K CA -2.528 53.751 56.287 -0.013 0.000 0.876 356 K CB 1.664 34.145 32.500 -0.031 0.000 1.452 356 K HN -0.133 nan 8.250 nan 0.000 0.439 357 P HA -0.021 nan 4.420 nan 0.000 0.266 357 P C -0.307 176.931 177.300 -0.102 0.000 1.193 357 P CA -0.100 62.983 63.100 -0.028 0.000 0.770 357 P CB 0.320 32.005 31.700 -0.025 0.000 0.836 358 G N 1.403 110.135 108.800 -0.112 0.000 2.340 358 G HA2 0.049 4.009 3.960 0.001 0.000 0.245 358 G HA3 0.049 4.009 3.960 0.001 0.000 0.245 358 G C -0.119 174.396 174.900 -0.642 0.000 1.294 358 G CA -0.113 44.728 45.100 -0.433 0.000 0.896 358 G HN 0.432 nan 8.290 nan 0.000 0.522 359 D N 1.682 121.555 120.400 -0.877 0.000 2.619 359 D HA 0.223 4.863 4.640 0.001 0.000 0.224 359 D C -0.795 175.204 176.300 -0.501 0.000 1.133 359 D CA -0.213 53.481 54.000 -0.510 0.000 1.017 359 D CB -0.338 40.275 40.800 -0.311 0.000 1.077 359 D HN 0.202 nan 8.370 nan 0.000 0.503 360 Y N 0.197 120.487 120.300 -0.016 0.000 2.462 360 Y HA 0.602 5.152 4.550 0.001 0.000 0.346 360 Y C 0.797 176.696 175.900 -0.001 0.000 0.976 360 Y CA -1.641 56.447 58.100 -0.020 0.000 1.044 360 Y CB 1.161 39.584 38.460 -0.061 0.000 1.230 360 Y HN 0.154 nan 8.280 nan 0.000 0.455 361 A N 0.000 122.931 122.820 0.184 0.000 2.254 361 A HA 0.000 4.320 4.320 0.001 0.000 0.244 361 A CA 0.000 52.104 52.037 0.112 0.000 0.836 361 A CB 0.000 19.064 19.000 0.106 0.000 0.831 361 A HN 0.000 nan 8.150 nan 0.000 0.486