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 3emn_1_X DATA FIRST_RESID 1 DATA SEQUENCE MAVPPTYADL GKSARDVFTK GYGFGLIKLD LKTKSENGLE FTSSGSANTE DATA SEQUENCE TTKVNGSLET KYRWTEYGLT FTEKWNTDNT LGTEITVEDQ LARGLKLTFD DATA SEQUENCE SSFSPNTGKK NAKIKTGYKR EHINLGCDVD FDIAGPSIRG ALVLGYEGWL DATA SEQUENCE AGYQMNFETS KSRVTQSNFA VGYKTDEFQL HTNVNDGTEF GGSIYQKVNK DATA SEQUENCE KLETAVNLAW TAGNSNTRFG IAAKYQVDPD ACFSAKVNNS SLIGLGYTQT DATA SEQUENCE LKPGIKLTLS ALLDGKNVNA GGHKLGLGLE FQA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.269 176.300 -0.052 0.000 1.140 1 M CA 0.000 55.267 55.300 -0.055 0.000 0.988 1 M CB 0.000 32.571 32.600 -0.049 0.000 1.302 2 A N 1.214 123.996 122.820 -0.064 0.000 2.209 2 A HA 0.511 4.825 4.320 -0.010 0.000 0.212 2 A C 0.551 178.081 177.584 -0.091 0.000 1.158 2 A CA 0.628 52.623 52.037 -0.070 0.000 0.742 2 A CB -0.670 18.242 19.000 -0.146 0.000 0.790 2 A HN 0.321 nan 8.150 nan 0.000 0.472 3 V N 2.369 122.229 119.914 -0.090 0.000 2.408 3 V HA 0.248 4.362 4.120 -0.010 0.000 0.267 3 V C -2.233 173.832 176.094 -0.049 0.000 1.047 3 V CA -1.584 60.666 62.300 -0.084 0.000 0.937 3 V CB 0.755 32.517 31.823 -0.102 0.000 0.999 3 V HN 0.253 nan 8.190 nan 0.000 0.472 4 P HA 0.380 nan 4.420 nan 0.000 0.276 4 P C -2.636 174.646 177.300 -0.030 0.000 1.252 4 P CA -1.847 61.248 63.100 -0.009 0.000 0.802 4 P CB -0.024 31.698 31.700 0.037 0.000 1.035 5 P HA 0.025 nan 4.420 nan 0.000 0.274 5 P C 0.089 177.370 177.300 -0.032 0.000 1.246 5 P CA 0.032 63.100 63.100 -0.054 0.000 0.795 5 P CB 0.055 31.704 31.700 -0.084 0.000 1.006 6 T N 0.347 114.883 114.554 -0.029 0.000 2.906 6 T HA -0.111 4.233 4.350 -0.010 0.000 0.320 6 T C 1.039 175.747 174.700 0.013 0.000 1.088 6 T CA 0.221 62.325 62.100 0.006 0.000 1.120 6 T CB -0.400 68.467 68.868 -0.002 0.000 1.000 6 T HN 0.382 nan 8.240 nan 0.000 0.550 7 Y N 3.393 123.680 120.300 -0.022 0.000 2.139 7 Y HA -0.178 4.366 4.550 -0.010 0.000 0.282 7 Y C 2.373 178.251 175.900 -0.037 0.000 1.179 7 Y CA 2.232 60.321 58.100 -0.019 0.000 1.161 7 Y CB -0.634 37.804 38.460 -0.037 0.000 0.970 7 Y HN 0.760 nan 8.280 nan 0.000 0.511 8 A N -0.557 122.328 122.820 0.109 0.000 2.015 8 A HA -0.143 4.171 4.320 -0.010 0.000 0.219 8 A C 1.573 179.097 177.584 -0.099 0.000 1.163 8 A CA 1.791 53.844 52.037 0.027 0.000 0.646 8 A CB -0.476 18.545 19.000 0.035 0.000 0.806 8 A HN 0.519 nan 8.150 nan 0.000 0.448 9 D N -0.455 119.875 120.400 -0.117 0.000 2.340 9 D HA 0.147 4.781 4.640 -0.010 0.000 0.220 9 D C 0.241 176.408 176.300 -0.221 0.000 1.039 9 D CA 0.041 53.951 54.000 -0.150 0.000 0.866 9 D CB -0.114 40.619 40.800 -0.112 0.000 0.913 9 D HN 0.379 nan 8.370 nan 0.000 0.523 10 L N 0.360 121.415 121.223 -0.281 0.000 2.534 10 L HA 0.176 4.510 4.340 -0.010 0.000 0.271 10 L C 1.598 178.079 176.870 -0.648 0.000 1.178 10 L CA 0.368 54.998 54.840 -0.350 0.000 0.907 10 L CB 0.263 42.138 42.059 -0.305 0.000 1.164 10 L HN 0.183 nan 8.230 nan 0.000 0.482 11 G N 2.220 110.669 108.800 -0.585 0.000 2.148 11 G HA2 -0.320 3.635 3.960 -0.010 0.000 0.254 11 G HA3 -0.320 3.635 3.960 -0.010 0.000 0.254 11 G C 1.116 175.806 174.900 -0.350 0.000 0.981 11 G CA 0.552 45.291 45.100 -0.601 0.000 0.670 11 G HN 0.760 nan 8.290 nan 0.000 0.528 12 K N 0.422 120.645 120.400 -0.295 0.000 2.025 12 K HA -0.007 4.307 4.320 -0.010 0.000 0.207 12 K C 2.594 179.064 176.600 -0.217 0.000 1.049 12 K CA 1.713 57.869 56.287 -0.219 0.000 0.933 12 K CB -0.352 32.034 32.500 -0.189 0.000 0.714 12 K HN 0.317 nan 8.250 nan 0.000 0.438 13 S N 0.601 116.101 115.700 -0.334 0.000 2.370 13 S HA -0.174 4.290 4.470 -0.010 0.000 0.226 13 S C 1.980 176.351 174.600 -0.382 0.000 1.033 13 S CA 1.381 59.260 58.200 -0.535 0.000 1.011 13 S CB -0.267 62.280 63.200 -1.089 0.000 0.852 13 S HN 0.542 nan 8.310 nan 0.000 0.457 14 A N 1.541 124.259 122.820 -0.171 0.000 1.929 14 A HA -0.030 4.284 4.320 -0.010 0.000 0.216 14 A C 2.124 179.867 177.584 0.266 0.000 1.176 14 A CA 0.931 53.071 52.037 0.172 0.000 0.628 14 A CB -0.380 18.744 19.000 0.205 0.000 0.816 14 A HN 0.382 nan 8.150 nan 0.000 0.444 15 R N -0.222 120.338 120.500 0.100 0.000 2.096 15 R HA -0.131 4.203 4.340 -0.010 0.000 0.235 15 R C 1.412 177.801 176.300 0.149 0.000 1.127 15 R CA 1.505 57.674 56.100 0.114 0.000 0.968 15 R CB -0.419 29.870 30.300 -0.019 0.000 0.861 15 R HN 0.449 nan 8.270 nan 0.000 0.440 16 D N 0.104 120.533 120.400 0.049 0.000 2.144 16 D HA -0.109 4.525 4.640 -0.010 0.000 0.199 16 D C 1.921 178.264 176.300 0.072 0.000 0.984 16 D CA 0.874 54.892 54.000 0.029 0.000 0.834 16 D CB -0.096 40.672 40.800 -0.053 0.000 0.955 16 D HN 0.004 nan 8.370 nan 0.000 0.465 17 V N 0.318 120.292 119.914 0.100 0.000 2.407 17 V HA -0.220 3.894 4.120 -0.010 0.000 0.248 17 V C 2.044 178.137 176.094 -0.001 0.000 1.055 17 V CA 1.282 63.599 62.300 0.028 0.000 1.049 17 V CB -0.599 31.225 31.823 0.002 0.000 0.662 17 V HN 0.099 nan 8.190 nan 0.000 0.455 18 F N 1.107 121.135 119.950 0.130 0.000 2.206 18 F HA -0.117 4.404 4.527 -0.010 0.000 0.298 18 F C 2.629 178.531 175.800 0.170 0.000 1.090 18 F CA 1.719 59.800 58.000 0.135 0.000 1.323 18 F CB -0.746 38.291 39.000 0.060 0.000 1.028 18 F HN 0.307 nan 8.300 nan 0.000 0.492 19 T N -3.189 111.545 114.554 0.300 0.000 3.021 19 T HA 0.113 4.457 4.350 -0.010 0.000 0.245 19 T C 0.874 175.671 174.700 0.163 0.000 1.028 19 T CA -0.055 62.166 62.100 0.202 0.000 1.139 19 T CB -0.135 68.795 68.868 0.103 0.000 0.884 19 T HN -0.260 nan 8.240 nan 0.000 0.457 20 K N 1.494 121.939 120.400 0.074 0.000 2.355 20 K HA 0.508 4.822 4.320 -0.010 0.000 0.270 20 K C 1.294 177.787 176.600 -0.179 0.000 1.003 20 K CA 0.929 57.192 56.287 -0.040 0.000 0.957 20 K CB 0.005 32.466 32.500 -0.065 0.000 0.939 20 K HN 0.496 nan 8.250 nan 0.000 0.482 21 G N 0.983 109.642 108.800 -0.234 0.000 2.159 21 G HA2 -0.264 3.690 3.960 -0.010 0.000 0.256 21 G HA3 -0.264 3.690 3.960 -0.010 0.000 0.256 21 G C -0.703 173.856 174.900 -0.569 0.000 0.977 21 G CA 0.128 44.982 45.100 -0.411 0.000 0.652 21 G HN 0.410 nan 8.290 nan 0.000 0.531 22 Y N -0.804 119.358 120.300 -0.230 0.000 2.477 22 Y HA 0.598 5.142 4.550 -0.010 0.000 0.347 22 Y C 0.628 176.243 175.900 -0.475 0.000 0.981 22 Y CA -0.555 57.272 58.100 -0.456 0.000 1.033 22 Y CB 2.531 40.601 38.460 -0.650 0.000 1.245 22 Y HN 0.461 nan 8.280 nan 0.000 0.455 23 G N 2.629 111.210 108.800 -0.365 0.000 4.341 23 G HA2 0.350 4.304 3.960 -0.010 0.000 0.251 23 G HA3 0.350 4.304 3.960 -0.010 0.000 0.251 23 G C -1.365 173.461 174.900 -0.123 0.000 1.036 23 G CA -0.431 44.533 45.100 -0.227 0.000 0.708 23 G HN 0.294 nan 8.290 nan 0.000 0.510 24 F N 0.940 120.945 119.950 0.092 0.000 2.578 24 F HA 0.428 4.949 4.527 -0.009 0.000 0.376 24 F C 1.570 177.403 175.800 0.056 0.000 1.085 24 F CA 0.671 58.713 58.000 0.070 0.000 1.260 24 F CB 1.088 40.116 39.000 0.047 0.000 1.095 24 F HN 0.532 nan 8.300 nan 0.000 0.573 25 G N 2.407 111.356 108.800 0.248 0.000 2.148 25 G HA2 -0.255 3.699 3.960 -0.010 0.000 0.254 25 G HA3 -0.255 3.699 3.960 -0.010 0.000 0.254 25 G C -0.486 174.478 174.900 0.107 0.000 0.981 25 G CA -0.068 45.123 45.100 0.152 0.000 0.670 25 G HN 0.587 nan 8.290 nan 0.000 0.528 26 L N -0.710 120.573 121.223 0.100 0.000 2.388 26 L HA 0.745 5.080 4.340 -0.010 0.000 0.264 26 L C -0.218 176.690 176.870 0.064 0.000 0.998 26 L CA -1.313 53.569 54.840 0.069 0.000 0.817 26 L CB 2.098 44.188 42.059 0.052 0.000 1.338 26 L HN -0.020 nan 8.230 nan 0.000 0.414 27 I N 2.333 122.936 120.570 0.055 0.000 2.330 27 I HA 0.341 4.505 4.170 -0.010 0.000 0.289 27 I C -0.223 175.920 176.117 0.044 0.000 1.001 27 I CA -0.044 61.287 61.300 0.051 0.000 1.193 27 I CB 1.306 39.335 38.000 0.048 0.000 1.345 27 I HN 0.401 nan 8.210 nan 0.000 0.461 28 K N 5.993 126.419 120.400 0.042 0.000 2.270 28 K HA 0.737 5.051 4.320 -0.010 0.000 0.255 28 K C -1.493 175.134 176.600 0.046 0.000 0.936 28 K CA -0.852 55.459 56.287 0.040 0.000 0.809 28 K CB 2.180 34.698 32.500 0.031 0.000 1.131 28 K HN 0.352 nan 8.250 nan 0.000 0.427 29 L N 2.878 124.131 121.223 0.050 0.000 2.406 29 L HA 0.383 4.717 4.340 -0.010 0.000 0.272 29 L C -1.577 175.335 176.870 0.069 0.000 0.980 29 L CA -0.193 54.683 54.840 0.059 0.000 0.831 29 L CB 1.609 43.697 42.059 0.050 0.000 1.253 29 L HN 0.597 nan 8.230 nan 0.000 0.406 30 D N 5.405 125.856 120.400 0.085 0.000 2.649 30 D HA 0.455 5.089 4.640 -0.010 0.000 0.249 30 D C -1.140 175.239 176.300 0.132 0.000 1.112 30 D CA -0.296 53.762 54.000 0.097 0.000 0.850 30 D CB 3.102 43.946 40.800 0.073 0.000 1.399 30 D HN 0.320 nan 8.370 nan 0.000 0.503 31 L N 2.455 123.767 121.223 0.147 0.000 2.343 31 L HA 0.363 4.697 4.340 -0.010 0.000 0.278 31 L C -0.952 175.959 176.870 0.068 0.000 0.996 31 L CA -0.475 54.465 54.840 0.167 0.000 0.831 31 L CB 1.241 43.428 42.059 0.213 0.000 1.232 31 L HN 0.121 nan 8.230 nan 0.000 0.413 32 K N 1.531 121.916 120.400 -0.025 0.000 2.318 32 K HA 0.717 5.031 4.320 -0.010 0.000 0.249 32 K C -0.620 175.793 176.600 -0.312 0.000 0.942 32 K CA -0.662 55.514 56.287 -0.185 0.000 0.808 32 K CB 2.274 34.729 32.500 -0.075 0.000 1.189 32 K HN 0.497 nan 8.250 nan 0.000 0.428 33 T N -1.195 113.091 114.554 -0.447 0.000 2.908 33 T HA 0.586 4.930 4.350 -0.010 0.000 0.290 33 T C -0.914 173.689 174.700 -0.161 0.000 1.034 33 T CA -1.068 60.844 62.100 -0.312 0.000 1.010 33 T CB 1.160 69.781 68.868 -0.412 0.000 1.068 33 T HN 0.491 nan 8.240 nan 0.000 0.481 34 K N 1.022 121.364 120.400 -0.098 0.000 2.259 34 K HA 0.778 5.092 4.320 -0.010 0.000 0.249 34 K C -1.266 175.310 176.600 -0.040 0.000 0.942 34 K CA -0.770 55.481 56.287 -0.060 0.000 0.816 34 K CB 2.043 34.512 32.500 -0.053 0.000 1.155 34 K HN 0.574 nan 8.250 nan 0.000 0.428 35 S N 0.865 116.547 115.700 -0.029 0.000 2.535 35 S HA 0.130 4.594 4.470 -0.010 0.000 0.272 35 S C 0.195 174.776 174.600 -0.031 0.000 1.149 35 S CA -0.550 57.634 58.200 -0.026 0.000 0.888 35 S CB 1.797 64.987 63.200 -0.016 0.000 1.110 35 S HN 0.772 nan 8.310 nan 0.000 0.463 36 E N 1.787 121.968 120.200 -0.033 0.000 2.110 36 E HA -0.105 4.239 4.350 -0.010 0.000 0.193 36 E C 0.506 177.081 176.600 -0.043 0.000 0.988 36 E CA 1.551 57.931 56.400 -0.034 0.000 0.804 36 E CB 0.147 29.829 29.700 -0.030 0.000 0.745 36 E HN 0.699 nan 8.360 nan 0.000 0.458 37 N N -2.934 115.728 118.700 -0.063 0.000 2.972 37 N HA 0.463 5.197 4.740 -0.010 0.000 0.262 37 N C -0.062 175.338 175.510 -0.183 0.000 1.478 37 N CA -0.489 52.493 53.050 -0.113 0.000 0.841 37 N CB 1.260 39.686 38.487 -0.101 0.000 1.512 37 N HN 0.065 nan 8.380 nan 0.000 0.548 38 G N -0.504 108.045 108.800 -0.419 0.000 2.645 38 G HA2 -0.199 3.755 3.960 -0.010 0.000 0.239 38 G HA3 -0.199 3.755 3.960 -0.010 0.000 0.239 38 G C -0.844 173.935 174.900 -0.202 0.000 1.331 38 G CA -0.181 44.570 45.100 -0.582 0.000 0.890 38 G HN 0.769 nan 8.290 nan 0.000 0.572 39 L N 1.010 122.322 121.223 0.149 0.000 2.453 39 L HA 0.571 4.905 4.340 -0.010 0.000 0.272 39 L C 0.627 177.591 176.870 0.157 0.000 1.182 39 L CA 0.951 55.949 54.840 0.263 0.000 0.858 39 L CB 0.896 43.148 42.059 0.321 0.000 1.120 39 L HN 0.803 nan 8.230 nan 0.000 0.474 40 E N 3.148 123.456 120.200 0.179 0.000 2.331 40 E HA 0.459 4.803 4.350 -0.010 0.000 0.275 40 E C -1.743 174.988 176.600 0.219 0.000 0.895 40 E CA -0.739 55.731 56.400 0.116 0.000 0.753 40 E CB 1.590 31.330 29.700 0.067 0.000 1.216 40 E HN 0.344 nan 8.360 nan 0.000 0.434 41 F N 0.549 120.557 119.950 0.098 0.000 2.576 41 F HA 0.769 5.290 4.527 -0.010 0.000 0.313 41 F C -1.391 174.464 175.800 0.091 0.000 1.078 41 F CA -0.626 57.439 58.000 0.108 0.000 0.921 41 F CB 2.019 41.085 39.000 0.109 0.000 1.232 41 F HN 0.178 nan 8.300 nan 0.000 0.459 42 T N 2.122 116.926 114.554 0.416 0.000 2.881 42 T HA 0.634 4.978 4.350 -0.010 0.000 0.290 42 T C -1.137 173.790 174.700 0.378 0.000 1.000 42 T CA -0.762 61.507 62.100 0.282 0.000 0.978 42 T CB 1.300 70.253 68.868 0.143 0.000 0.997 42 T HN 0.918 nan 8.240 nan 0.000 0.443 43 S N 1.499 117.407 115.700 0.347 0.000 2.619 43 S HA 0.787 5.251 4.470 -0.010 0.000 0.280 43 S C -0.887 173.813 174.600 0.167 0.000 1.150 43 S CA -0.673 57.676 58.200 0.249 0.000 0.978 43 S CB 1.995 65.331 63.200 0.227 0.000 1.041 43 S HN 0.623 nan 8.310 nan 0.000 0.485 44 S N 2.018 117.790 115.700 0.119 0.000 2.548 44 S HA 0.909 5.373 4.470 -0.010 0.000 0.286 44 S C -0.278 174.362 174.600 0.067 0.000 1.098 44 S CA -0.229 58.024 58.200 0.088 0.000 0.930 44 S CB 1.449 64.696 63.200 0.079 0.000 1.070 44 S HN 1.549 nan 8.310 nan 0.000 0.480 45 G N 1.076 109.910 108.800 0.056 0.000 2.662 45 G HA2 0.602 4.556 3.960 -0.010 0.000 0.302 45 G HA3 0.602 4.556 3.960 -0.010 0.000 0.302 45 G C -1.491 173.433 174.900 0.041 0.000 1.389 45 G CA -0.397 44.730 45.100 0.044 0.000 0.998 45 G HN 0.670 nan 8.290 nan 0.000 0.502 46 S N -0.283 115.440 115.700 0.038 0.000 2.672 46 S HA 0.721 5.185 4.470 -0.010 0.000 0.291 46 S C -0.110 174.511 174.600 0.035 0.000 1.145 46 S CA -0.291 57.932 58.200 0.037 0.000 1.013 46 S CB 1.136 64.358 63.200 0.037 0.000 1.017 46 S HN 1.364 nan 8.310 nan 0.000 0.487 47 A N 4.261 127.103 122.820 0.037 0.000 2.276 47 A HA 0.588 4.902 4.320 -0.010 0.000 0.316 47 A C -0.094 177.515 177.584 0.041 0.000 1.229 47 A CA -0.685 51.373 52.037 0.036 0.000 0.851 47 A CB 0.415 19.436 19.000 0.035 0.000 1.165 47 A HN 0.722 nan 8.150 nan 0.000 0.513 48 N N 2.024 120.748 118.700 0.040 0.000 2.422 48 N HA 0.087 4.821 4.740 -0.010 0.000 0.264 48 N C 1.037 176.573 175.510 0.044 0.000 1.063 48 N CA 0.603 53.679 53.050 0.044 0.000 0.959 48 N CB 1.290 39.800 38.487 0.040 0.000 1.087 48 N HN 0.652 nan 8.380 nan 0.000 0.483 49 T N 0.372 114.957 114.554 0.051 0.000 3.169 49 T HA 0.157 4.501 4.350 -0.010 0.000 0.250 49 T C 0.687 175.413 174.700 0.044 0.000 1.111 49 T CA 0.541 62.670 62.100 0.048 0.000 1.010 49 T CB 0.119 69.021 68.868 0.056 0.000 0.984 49 T HN 0.424 nan 8.240 nan 0.000 0.537 50 E N 1.409 121.635 120.200 0.043 0.000 2.244 50 E HA 0.080 4.424 4.350 -0.010 0.000 0.196 50 E C 2.201 178.819 176.600 0.029 0.000 0.939 50 E CA 1.065 57.487 56.400 0.036 0.000 0.884 50 E CB 0.201 29.924 29.700 0.039 0.000 0.850 50 E HN 0.687 nan 8.360 nan 0.000 0.481 51 T N -3.344 111.228 114.554 0.030 0.000 3.069 51 T HA 0.106 4.450 4.350 -0.010 0.000 0.252 51 T C 0.851 175.565 174.700 0.023 0.000 1.053 51 T CA 0.527 62.642 62.100 0.025 0.000 0.964 51 T CB 0.055 68.938 68.868 0.025 0.000 1.005 51 T HN -0.013 nan 8.240 nan 0.000 0.532 52 T N 0.831 115.400 114.554 0.025 0.000 8.089 52 T HA -0.214 4.130 4.350 -0.010 0.000 0.315 52 T C 0.236 174.950 174.700 0.023 0.000 2.025 52 T CA 1.647 63.761 62.100 0.023 0.000 3.021 52 T CB -1.446 67.433 68.868 0.019 0.000 2.356 52 T HN 0.800 nan 8.240 nan 0.000 1.220 53 K N 1.704 122.118 120.400 0.024 0.000 2.379 53 K HA 0.360 4.675 4.320 -0.010 0.000 0.284 53 K C -0.564 176.051 176.600 0.026 0.000 1.044 53 K CA -0.140 56.161 56.287 0.024 0.000 0.974 53 K CB 0.623 33.138 32.500 0.024 0.000 0.962 53 K HN 0.118 nan 8.250 nan 0.000 0.474 54 V N 5.756 125.684 119.914 0.023 0.000 2.350 54 V HA 0.213 4.327 4.120 -0.010 0.000 0.285 54 V C -0.519 175.591 176.094 0.025 0.000 1.014 54 V CA -1.011 61.303 62.300 0.024 0.000 0.831 54 V CB 1.253 33.088 31.823 0.021 0.000 1.000 54 V HN 0.828 nan 8.190 nan 0.000 0.433 55 N N 2.991 121.708 118.700 0.029 0.000 2.472 55 N HA 0.779 5.513 4.740 -0.010 0.000 0.289 55 N C 0.013 175.545 175.510 0.036 0.000 1.156 55 N CA -0.244 52.825 53.050 0.033 0.000 0.940 55 N CB 2.464 40.972 38.487 0.035 0.000 1.200 55 N HN 0.796 nan 8.380 nan 0.000 0.511 56 G N -0.917 107.908 108.800 0.042 0.000 2.706 56 G HA2 0.599 4.554 3.960 -0.010 0.000 0.297 56 G HA3 0.599 4.554 3.960 -0.010 0.000 0.297 56 G C -1.382 173.557 174.900 0.067 0.000 1.403 56 G CA -0.493 44.635 45.100 0.047 0.000 0.954 56 G HN 0.564 nan 8.290 nan 0.000 0.500 57 S N -0.260 115.489 115.700 0.082 0.000 2.550 57 S HA 0.774 5.238 4.470 -0.010 0.000 0.270 57 S C -1.461 173.226 174.600 0.144 0.000 1.145 57 S CA -0.819 57.451 58.200 0.118 0.000 0.852 57 S CB 2.050 65.314 63.200 0.107 0.000 1.119 57 S HN 1.119 nan 8.310 nan 0.000 0.465 58 L N 0.761 122.115 121.223 0.218 0.000 2.354 58 L HA 0.805 5.140 4.340 -0.010 0.000 0.269 58 L C -0.846 176.227 176.870 0.337 0.000 1.005 58 L CA -0.255 54.749 54.840 0.273 0.000 0.819 58 L CB 1.851 44.067 42.059 0.260 0.000 1.311 58 L HN 1.009 nan 8.230 nan 0.000 0.423 59 E N 1.784 122.171 120.200 0.311 0.000 2.278 59 E HA 0.459 4.803 4.350 -0.010 0.000 0.272 59 E C -1.678 175.104 176.600 0.304 0.000 0.890 59 E CA -0.481 56.062 56.400 0.238 0.000 0.770 59 E CB 1.809 31.593 29.700 0.141 0.000 1.212 59 E HN 0.666 nan 8.360 nan 0.000 0.415 60 T N 4.063 118.787 114.554 0.283 0.000 2.792 60 T HA 0.369 4.713 4.350 -0.010 0.000 0.280 60 T C -0.878 173.960 174.700 0.230 0.000 0.990 60 T CA -0.546 61.746 62.100 0.320 0.000 0.960 60 T CB 1.092 70.225 68.868 0.441 0.000 0.939 60 T HN 0.295 nan 8.240 nan 0.000 0.439 61 K N 2.911 123.459 120.400 0.246 0.000 2.426 61 K HA 0.434 4.748 4.320 -0.010 0.000 0.254 61 K C -1.848 174.935 176.600 0.305 0.000 0.936 61 K CA -0.804 55.620 56.287 0.229 0.000 0.801 61 K CB 1.446 34.039 32.500 0.155 0.000 1.139 61 K HN 0.641 nan 8.250 nan 0.000 0.424 62 Y N 4.248 124.695 120.300 0.245 0.000 2.328 62 Y HA 0.355 4.904 4.550 -0.002 0.000 0.333 62 Y C -0.780 175.356 175.900 0.394 0.000 0.958 62 Y CA -0.774 57.499 58.100 0.288 0.000 1.167 62 Y CB 0.980 39.609 38.460 0.283 0.000 1.151 62 Y HN 0.444 nan 8.280 nan 0.000 0.470 63 R N 5.107 125.530 120.500 -0.128 0.000 2.207 63 R HA 0.119 4.453 4.340 -0.010 0.000 0.334 63 R C -1.486 174.788 176.300 -0.045 0.000 1.013 63 R CA -0.548 55.550 56.100 -0.003 0.000 0.858 63 R CB 0.635 30.921 30.300 -0.022 0.000 1.094 63 R HN 0.631 nan 8.270 nan 0.000 0.457 64 W N 2.705 124.043 121.300 0.064 0.000 2.072 64 W HA 0.118 4.769 4.660 -0.015 0.000 0.413 64 W C 1.272 177.870 176.519 0.133 0.000 0.865 64 W CA -0.294 57.156 57.345 0.175 0.000 1.579 64 W CB 0.631 30.330 29.460 0.398 0.000 1.720 64 W HN 0.563 nan 8.180 nan 0.000 0.301 65 T N 0.655 115.323 114.554 0.191 0.000 3.163 65 T HA -0.110 4.234 4.350 -0.010 0.000 0.260 65 T C 1.574 176.331 174.700 0.096 0.000 1.156 65 T CA 1.334 63.500 62.100 0.110 0.000 1.072 65 T CB 0.136 69.021 68.868 0.028 0.000 0.937 65 T HN 0.356 nan 8.240 nan 0.000 0.528 66 E N -0.539 119.755 120.200 0.156 0.000 2.170 66 E HA -0.007 4.337 4.350 -0.010 0.000 0.191 66 E C 0.400 176.895 176.600 -0.175 0.000 0.981 66 E CA 0.783 57.180 56.400 -0.005 0.000 0.830 66 E CB 0.173 29.890 29.700 0.029 0.000 0.775 66 E HN 0.641 nan 8.360 nan 0.000 0.470 67 Y N -0.542 119.894 120.300 0.226 0.000 2.681 67 Y HA 0.275 4.823 4.550 -0.002 0.000 0.267 67 Y C 1.178 177.133 175.900 0.092 0.000 1.166 67 Y CA 0.048 58.249 58.100 0.168 0.000 1.209 67 Y CB 1.219 39.808 38.460 0.214 0.000 1.161 67 Y HN 0.033 nan 8.280 nan 0.000 0.534 68 G N 1.182 110.081 108.800 0.164 0.000 2.233 68 G HA2 -0.317 3.637 3.960 -0.010 0.000 0.270 68 G HA3 -0.317 3.637 3.960 -0.010 0.000 0.270 68 G C -0.144 174.788 174.900 0.052 0.000 1.011 68 G CA 0.233 45.385 45.100 0.086 0.000 0.762 68 G HN 0.350 nan 8.290 nan 0.000 0.511 69 L N 0.263 121.538 121.223 0.087 0.000 2.322 69 L HA 0.683 5.017 4.340 -0.010 0.000 0.279 69 L C 0.245 177.074 176.870 -0.067 0.000 1.036 69 L CA -0.566 54.214 54.840 -0.100 0.000 0.807 69 L CB 2.065 43.999 42.059 -0.208 0.000 1.226 69 L HN 0.119 nan 8.230 nan 0.000 0.433 70 T N 2.344 116.747 114.554 -0.252 0.000 2.886 70 T HA 0.615 4.960 4.350 -0.010 0.000 0.292 70 T C -0.907 173.639 174.700 -0.257 0.000 1.012 70 T CA -0.421 61.636 62.100 -0.070 0.000 0.982 70 T CB 1.115 69.974 68.868 -0.015 0.000 1.018 70 T HN 0.131 nan 8.240 nan 0.000 0.451 71 F N 1.138 121.171 119.950 0.139 0.000 2.518 71 F HA 0.625 5.149 4.527 -0.004 0.000 0.323 71 F C 0.541 176.399 175.800 0.096 0.000 1.129 71 F CA -0.905 57.156 58.000 0.102 0.000 0.920 71 F CB 2.257 41.327 39.000 0.117 0.000 1.160 71 F HN 0.366 nan 8.300 nan 0.000 0.440 72 T N 1.575 116.242 114.554 0.188 0.000 2.893 72 T HA 0.534 4.878 4.350 -0.010 0.000 0.291 72 T C -1.207 173.469 174.700 -0.041 0.000 1.028 72 T CA -0.905 61.244 62.100 0.081 0.000 0.995 72 T CB 2.280 71.168 68.868 0.033 0.000 1.051 72 T HN 0.514 nan 8.240 nan 0.000 0.470 73 E N 1.064 121.175 120.200 -0.148 0.000 2.275 73 E HA 0.539 4.883 4.350 -0.010 0.000 0.270 73 E C -1.214 175.005 176.600 -0.635 0.000 0.882 73 E CA -0.670 55.428 56.400 -0.503 0.000 0.758 73 E CB 1.776 31.060 29.700 -0.693 0.000 1.195 73 E HN 0.337 nan 8.360 nan 0.000 0.419 74 K N 1.981 121.943 120.400 -0.731 0.000 2.328 74 K HA 0.596 4.910 4.320 -0.010 0.000 0.246 74 K C -1.464 174.783 176.600 -0.588 0.000 0.955 74 K CA -0.755 55.272 56.287 -0.435 0.000 0.817 74 K CB 1.424 33.806 32.500 -0.198 0.000 1.208 74 K HN 0.348 nan 8.250 nan 0.000 0.432 75 W N 1.935 123.249 121.300 0.023 0.000 3.405 75 W HA 0.184 4.834 4.660 -0.016 0.000 0.329 75 W C -0.737 175.792 176.519 0.016 0.000 1.142 75 W CA -0.805 56.548 57.345 0.013 0.000 1.235 75 W CB 1.381 30.840 29.460 -0.001 0.000 1.341 75 W HN 0.756 nan 8.180 nan 0.000 0.481 76 N N -1.363 117.463 118.700 0.210 0.000 2.890 76 N HA 0.538 5.272 4.740 -0.010 0.000 0.317 76 N C 0.820 176.396 175.510 0.111 0.000 1.355 76 N CA -0.574 52.559 53.050 0.137 0.000 0.803 76 N CB 0.987 39.528 38.487 0.090 0.000 1.465 76 N HN 0.109 nan 8.380 nan 0.000 0.591 77 T N -3.673 110.926 114.554 0.074 0.000 2.985 77 T HA -0.056 4.288 4.350 -0.010 0.000 0.266 77 T C 0.396 175.126 174.700 0.049 0.000 1.076 77 T CA 0.761 62.892 62.100 0.052 0.000 1.135 77 T CB -0.474 68.416 68.868 0.037 0.000 0.890 77 T HN 0.488 nan 8.240 nan 0.000 0.480 78 D N 2.108 122.538 120.400 0.052 0.000 2.348 78 D HA 0.053 4.687 4.640 -0.010 0.000 0.248 78 D C 0.396 176.729 176.300 0.055 0.000 1.142 78 D CA 0.211 54.238 54.000 0.046 0.000 0.904 78 D CB -0.504 40.320 40.800 0.041 0.000 0.901 78 D HN 0.559 nan 8.370 nan 0.000 0.523 79 N N -1.121 117.619 118.700 0.068 0.000 2.961 79 N HA -0.156 4.578 4.740 -0.010 0.000 0.223 79 N C -0.381 175.192 175.510 0.105 0.000 0.866 79 N CA 1.171 54.270 53.050 0.082 0.000 1.030 79 N CB -1.302 37.223 38.487 0.064 0.000 1.037 79 N HN 0.098 nan 8.380 nan 0.000 0.608 80 T N 1.304 115.914 114.554 0.094 0.000 2.908 80 T HA 0.308 4.652 4.350 -0.010 0.000 0.301 80 T C 0.264 175.024 174.700 0.100 0.000 1.019 80 T CA 0.325 62.479 62.100 0.091 0.000 1.152 80 T CB 0.984 69.889 68.868 0.061 0.000 0.966 80 T HN 0.167 nan 8.240 nan 0.000 0.540 81 L N 1.914 123.190 121.223 0.088 0.000 2.301 81 L HA 0.859 5.193 4.340 -0.010 0.000 0.264 81 L C 0.225 177.075 176.870 -0.032 0.000 1.016 81 L CA -0.358 54.475 54.840 -0.010 0.000 0.821 81 L CB 1.993 44.057 42.059 0.009 0.000 1.346 81 L HN 0.820 nan 8.230 nan 0.000 0.429 82 G N -0.317 108.367 108.800 -0.195 0.000 2.702 82 G HA2 0.546 4.501 3.960 -0.010 0.000 0.296 82 G HA3 0.546 4.501 3.960 -0.010 0.000 0.296 82 G C -1.537 173.229 174.900 -0.223 0.000 1.463 82 G CA -0.113 44.915 45.100 -0.119 0.000 0.890 82 G HN 0.595 nan 8.290 nan 0.000 0.534 83 T N -1.773 112.703 114.554 -0.129 0.000 2.900 83 T HA 0.800 5.145 4.350 -0.010 0.000 0.295 83 T C -1.037 173.588 174.700 -0.124 0.000 1.044 83 T CA -0.819 61.204 62.100 -0.128 0.000 0.995 83 T CB 2.881 71.707 68.868 -0.070 0.000 1.072 83 T HN 0.597 nan 8.240 nan 0.000 0.473 84 E N 1.871 122.024 120.200 -0.078 0.000 2.274 84 E HA 0.518 4.862 4.350 -0.010 0.000 0.269 84 E C -1.380 175.203 176.600 -0.028 0.000 0.891 84 E CA -0.784 55.567 56.400 -0.082 0.000 0.784 84 E CB 1.520 31.175 29.700 -0.074 0.000 1.225 84 E HN 0.710 nan 8.360 nan 0.000 0.412 85 I N 2.616 123.168 120.570 -0.031 0.000 2.404 85 I HA 0.388 4.552 4.170 -0.010 0.000 0.293 85 I C -0.275 175.777 176.117 -0.108 0.000 0.992 85 I CA -0.611 60.622 61.300 -0.112 0.000 1.149 85 I CB 2.188 40.153 38.000 -0.059 0.000 1.315 85 I HN 0.321 nan 8.210 nan 0.000 0.446 86 T N 5.145 119.583 114.554 -0.192 0.000 2.848 86 T HA 0.525 4.870 4.350 -0.010 0.000 0.285 86 T C -0.504 174.109 174.700 -0.145 0.000 0.995 86 T CA -0.477 61.553 62.100 -0.116 0.000 0.970 86 T CB 2.060 70.881 68.868 -0.078 0.000 0.976 86 T HN 0.222 nan 8.240 nan 0.000 0.441 87 V N 3.039 122.906 119.914 -0.079 0.000 2.495 87 V HA 0.622 4.736 4.120 -0.010 0.000 0.298 87 V C -0.078 176.008 176.094 -0.013 0.000 1.031 87 V CA -0.773 61.496 62.300 -0.052 0.000 0.871 87 V CB 1.697 33.500 31.823 -0.034 0.000 0.988 87 V HN 0.872 nan 8.190 nan 0.000 0.432 88 E N 2.260 122.460 120.200 -0.001 0.000 2.293 88 E HA 0.420 4.764 4.350 -0.010 0.000 0.270 88 E C -0.825 175.787 176.600 0.021 0.000 0.879 88 E CA -0.543 55.863 56.400 0.011 0.000 0.756 88 E CB 1.512 31.213 29.700 0.001 0.000 1.208 88 E HN 0.751 nan 8.360 nan 0.000 0.428 89 D N 2.048 122.466 120.400 0.029 0.000 2.983 89 D HA -0.195 4.439 4.640 -0.010 0.000 0.225 89 D C 0.663 176.983 176.300 0.034 0.000 1.174 89 D CA 1.004 55.023 54.000 0.032 0.000 0.831 89 D CB -0.543 40.266 40.800 0.015 0.000 1.104 89 D HN 0.396 nan 8.370 nan 0.000 0.421 90 Q N -0.633 119.190 119.800 0.039 0.000 2.287 90 Q HA 0.263 4.597 4.340 -0.010 0.000 0.201 90 Q C 1.910 177.933 176.000 0.039 0.000 0.946 90 Q CA 0.557 56.385 55.803 0.041 0.000 0.868 90 Q CB -0.029 28.738 28.738 0.049 0.000 0.967 90 Q HN 0.390 nan 8.270 nan 0.000 0.516 91 L N -0.836 120.408 121.223 0.036 0.000 2.354 91 L HA 0.484 4.819 4.340 -0.010 0.000 0.212 91 L C -0.347 176.540 176.870 0.028 0.000 1.091 91 L CA 0.615 55.471 54.840 0.026 0.000 0.828 91 L CB 0.364 42.432 42.059 0.014 0.000 0.973 91 L HN 0.075 nan 8.230 nan 0.000 0.461 92 A N -0.636 122.212 122.820 0.047 0.000 2.566 92 A HA 0.489 4.803 4.320 -0.010 0.000 0.297 92 A C -0.727 176.922 177.584 0.109 0.000 1.059 92 A CA -0.667 51.412 52.037 0.071 0.000 0.691 92 A CB 0.931 19.968 19.000 0.061 0.000 1.282 92 A HN 0.010 nan 8.150 nan 0.000 0.401 93 R N 1.469 122.027 120.500 0.097 0.000 2.347 93 R HA 0.425 4.759 4.340 -0.010 0.000 0.304 93 R C 0.132 176.517 176.300 0.142 0.000 1.072 93 R CA 0.464 56.613 56.100 0.082 0.000 0.980 93 R CB 0.783 31.107 30.300 0.038 0.000 0.986 93 R HN 0.947 nan 8.270 nan 0.000 0.448 94 G N 5.879 114.714 108.800 0.057 0.000 3.428 94 G HA2 0.253 4.207 3.960 -0.010 0.000 0.344 94 G HA3 0.253 4.207 3.960 -0.010 0.000 0.344 94 G C -0.972 173.978 174.900 0.084 0.000 1.256 94 G CA -0.510 44.592 45.100 0.004 0.000 1.209 94 G HN 0.460 nan 8.290 nan 0.000 0.470 95 L N 1.116 122.468 121.223 0.215 0.000 2.350 95 L HA 0.679 5.013 4.340 -0.010 0.000 0.275 95 L C -0.012 176.920 176.870 0.104 0.000 1.099 95 L CA -0.477 54.503 54.840 0.234 0.000 0.808 95 L CB 1.334 43.503 42.059 0.184 0.000 1.149 95 L HN 0.261 nan 8.230 nan 0.000 0.442 96 K N 5.404 125.855 120.400 0.086 0.000 2.507 96 K HA 0.541 4.855 4.320 -0.010 0.000 0.251 96 K C -2.096 174.529 176.600 0.042 0.000 0.943 96 K CA -0.688 55.626 56.287 0.044 0.000 0.794 96 K CB 1.138 33.653 32.500 0.026 0.000 1.188 96 K HN 0.480 nan 8.250 nan 0.000 0.428 97 L N 3.391 124.631 121.223 0.029 0.000 2.381 97 L HA 0.458 4.793 4.340 -0.010 0.000 0.274 97 L C -0.544 176.346 176.870 0.034 0.000 0.988 97 L CA -0.636 54.225 54.840 0.035 0.000 0.824 97 L CB 1.591 43.668 42.059 0.030 0.000 1.263 97 L HN 0.691 nan 8.230 nan 0.000 0.410 98 T N 3.333 117.922 114.554 0.059 0.000 2.824 98 T HA 0.530 4.874 4.350 -0.010 0.000 0.282 98 T C -0.880 173.919 174.700 0.165 0.000 0.993 98 T CA -0.327 61.812 62.100 0.065 0.000 0.967 98 T CB 1.769 70.654 68.868 0.028 0.000 0.960 98 T HN 0.262 nan 8.240 nan 0.000 0.441 99 F N 3.108 123.053 119.950 -0.007 0.000 2.458 99 F HA 0.659 5.178 4.527 -0.015 0.000 0.336 99 F C -0.716 175.096 175.800 0.020 0.000 1.114 99 F CA -1.397 56.614 58.000 0.019 0.000 0.987 99 F CB 1.316 40.325 39.000 0.016 0.000 1.130 99 F HN 0.393 nan 8.300 nan 0.000 0.458 100 D N 3.055 123.047 120.400 -0.680 0.000 2.649 100 D HA 0.497 5.131 4.640 -0.010 0.000 0.249 100 D C -1.636 174.195 176.300 -0.781 0.000 1.112 100 D CA -0.230 53.440 54.000 -0.550 0.000 0.850 100 D CB 2.059 42.722 40.800 -0.228 0.000 1.399 100 D HN 0.441 nan 8.370 nan 0.000 0.503 101 S N 1.388 116.775 115.700 -0.522 0.000 2.532 101 S HA 0.653 5.117 4.470 -0.010 0.000 0.299 101 S C -0.817 173.745 174.600 -0.064 0.000 1.105 101 S CA -0.752 57.274 58.200 -0.290 0.000 1.018 101 S CB 1.731 64.885 63.200 -0.077 0.000 1.021 101 S HN 0.325 nan 8.310 nan 0.000 0.483 102 S N 1.471 117.105 115.700 -0.111 0.000 2.600 102 S HA 0.900 5.364 4.470 -0.010 0.000 0.300 102 S C -1.742 172.792 174.600 -0.109 0.000 1.087 102 S CA -0.570 57.635 58.200 0.008 0.000 0.965 102 S CB 0.555 63.731 63.200 -0.041 0.000 1.089 102 S HN 0.536 nan 8.310 nan 0.000 0.496 103 F N 1.262 121.190 119.950 -0.037 0.000 2.630 103 F HA 0.380 4.903 4.527 -0.008 0.000 0.325 103 F C -0.115 175.685 175.800 -0.001 0.000 1.184 103 F CA -0.590 57.402 58.000 -0.013 0.000 1.011 103 F CB 2.143 41.138 39.000 -0.007 0.000 1.268 103 F HN 0.468 nan 8.300 nan 0.000 0.480 104 S N 5.018 120.808 115.700 0.150 0.000 2.622 104 S HA 0.382 4.846 4.470 -0.010 0.000 0.283 104 S C -1.979 172.679 174.600 0.095 0.000 1.197 104 S CA -1.650 56.613 58.200 0.105 0.000 1.146 104 S CB 0.879 64.113 63.200 0.057 0.000 1.007 104 S HN 0.269 nan 8.310 nan 0.000 0.478 105 P HA -0.125 nan 4.420 nan 0.000 0.218 105 P C 0.866 178.199 177.300 0.055 0.000 1.152 105 P CA 1.216 64.363 63.100 0.078 0.000 0.857 105 P CB 0.064 31.807 31.700 0.071 0.000 0.787 106 N N -1.901 116.829 118.700 0.050 0.000 2.585 106 N HA -0.056 4.678 4.740 -0.010 0.000 0.188 106 N C 0.592 176.120 175.510 0.030 0.000 1.102 106 N CA 1.304 54.376 53.050 0.037 0.000 0.920 106 N CB -0.516 37.992 38.487 0.035 0.000 0.963 106 N HN 0.252 nan 8.380 nan 0.000 0.447 107 T N -4.581 109.993 114.554 0.033 0.000 3.252 107 T HA 0.265 4.609 4.350 -0.010 0.000 0.295 107 T C 1.136 175.851 174.700 0.025 0.000 0.897 107 T CA 0.007 62.122 62.100 0.024 0.000 0.905 107 T CB 0.524 69.401 68.868 0.016 0.000 1.202 107 T HN 0.118 nan 8.240 nan 0.000 0.592 108 G N 3.294 112.118 108.800 0.039 0.000 2.200 108 G HA2 -0.380 3.574 3.960 -0.010 0.000 0.267 108 G HA3 -0.380 3.574 3.960 -0.010 0.000 0.267 108 G C 0.060 174.972 174.900 0.021 0.000 0.993 108 G CA 0.984 46.110 45.100 0.044 0.000 0.701 108 G HN 0.855 nan 8.290 nan 0.000 0.524 109 K N 0.007 120.411 120.400 0.008 0.000 2.285 109 K HA 0.566 4.880 4.320 -0.010 0.000 0.286 109 K C 0.161 176.724 176.600 -0.061 0.000 1.072 109 K CA -0.570 55.704 56.287 -0.022 0.000 0.913 109 K CB 1.107 33.599 32.500 -0.014 0.000 1.067 109 K HN 0.393 nan 8.250 nan 0.000 0.479 110 K N 2.446 122.770 120.400 -0.126 0.000 2.164 110 K HA 0.280 4.594 4.320 -0.010 0.000 0.258 110 K C -1.265 175.216 176.600 -0.200 0.000 0.951 110 K CA -0.724 55.404 56.287 -0.265 0.000 0.844 110 K CB 1.368 33.548 32.500 -0.534 0.000 1.099 110 K HN 0.654 nan 8.250 nan 0.000 0.435 111 N N 1.197 119.773 118.700 -0.207 0.000 2.272 111 N HA 0.627 5.361 4.740 -0.010 0.000 0.305 111 N C -2.052 173.383 175.510 -0.125 0.000 1.103 111 N CA -0.607 52.374 53.050 -0.115 0.000 0.791 111 N CB 2.242 40.685 38.487 -0.074 0.000 1.356 111 N HN 0.783 nan 8.380 nan 0.000 0.486 112 A N 2.086 124.907 122.820 0.001 0.000 2.449 112 A HA 0.716 5.030 4.320 -0.010 0.000 0.302 112 A C -1.113 176.617 177.584 0.243 0.000 1.048 112 A CA -0.659 51.424 52.037 0.076 0.000 0.708 112 A CB 1.148 20.267 19.000 0.198 0.000 1.274 112 A HN 0.632 nan 8.150 nan 0.000 0.410 113 K N 1.204 121.704 120.400 0.166 0.000 2.498 113 K HA 0.657 4.971 4.320 -0.010 0.000 0.254 113 K C -1.722 175.044 176.600 0.277 0.000 0.933 113 K CA -0.419 55.966 56.287 0.163 0.000 0.806 113 K CB 2.531 35.035 32.500 0.006 0.000 1.301 113 K HN 0.628 nan 8.250 nan 0.000 0.432 114 I N 2.582 123.307 120.570 0.259 0.000 2.436 114 I HA 0.326 4.490 4.170 -0.010 0.000 0.289 114 I C -0.738 175.435 176.117 0.094 0.000 1.010 114 I CA -0.683 60.770 61.300 0.255 0.000 1.098 114 I CB 1.766 39.967 38.000 0.334 0.000 1.266 114 I HN 0.263 nan 8.210 nan 0.000 0.434 115 K N 4.331 124.777 120.400 0.078 0.000 2.345 115 K HA 0.652 4.966 4.320 -0.010 0.000 0.255 115 K C -0.709 175.917 176.600 0.043 0.000 0.934 115 K CA -0.770 55.537 56.287 0.034 0.000 0.801 115 K CB 2.395 34.905 32.500 0.016 0.000 1.137 115 K HN 0.675 nan 8.250 nan 0.000 0.424 116 T N -1.485 113.090 114.554 0.034 0.000 2.876 116 T HA 0.740 5.084 4.350 -0.010 0.000 0.289 116 T C -0.088 174.642 174.700 0.051 0.000 1.014 116 T CA -0.907 61.220 62.100 0.044 0.000 0.986 116 T CB 1.867 70.760 68.868 0.042 0.000 1.021 116 T HN 0.631 nan 8.240 nan 0.000 0.458 117 G N 0.955 109.798 108.800 0.071 0.000 2.682 117 G HA2 0.587 4.541 3.960 -0.010 0.000 0.300 117 G HA3 0.587 4.541 3.960 -0.010 0.000 0.300 117 G C -2.339 172.654 174.900 0.155 0.000 1.391 117 G CA -0.814 44.334 45.100 0.080 0.000 0.990 117 G HN 0.827 nan 8.290 nan 0.000 0.501 118 Y N 1.166 121.471 120.300 0.009 0.000 2.396 118 Y HA 0.690 5.234 4.550 -0.010 0.000 0.332 118 Y C -0.761 175.147 175.900 0.013 0.000 1.034 118 Y CA -1.089 57.017 58.100 0.009 0.000 1.057 118 Y CB 2.140 40.606 38.460 0.011 0.000 1.220 118 Y HN 0.502 nan 8.280 nan 0.000 0.440 119 K N 6.207 126.116 120.400 -0.818 0.000 2.427 119 K HA 0.739 5.054 4.320 -0.010 0.000 0.252 119 K C -1.226 174.948 176.600 -0.709 0.000 0.931 119 K CA -0.857 55.102 56.287 -0.547 0.000 0.793 119 K CB 1.951 34.284 32.500 -0.278 0.000 1.211 119 K HN 0.912 nan 8.250 nan 0.000 0.426 120 R N 0.528 120.766 120.500 -0.437 0.000 2.829 120 R HA 0.281 4.615 4.340 -0.010 0.000 0.267 120 R C -1.201 174.993 176.300 -0.177 0.000 1.051 120 R CA -1.082 54.855 56.100 -0.271 0.000 0.927 120 R CB 0.541 30.722 30.300 -0.199 0.000 1.292 120 R HN 0.410 nan 8.270 nan 0.000 0.445 121 E N 1.097 121.185 120.200 -0.187 0.000 2.694 121 E HA -0.137 4.207 4.350 -0.010 0.000 0.250 121 E C -0.401 176.020 176.600 -0.298 0.000 0.963 121 E CA 0.997 57.190 56.400 -0.346 0.000 0.949 121 E CB -0.014 29.423 29.700 -0.438 0.000 0.911 121 E HN 0.728 nan 8.360 nan 0.000 0.500 122 H N 0.871 119.951 119.070 0.017 0.000 3.642 122 H HA -0.193 4.358 4.556 -0.010 0.000 0.185 122 H C -0.347 175.012 175.328 0.051 0.000 0.992 122 H CA 1.290 57.368 56.048 0.050 0.000 1.216 122 H CB -1.236 28.576 29.762 0.082 0.000 1.055 122 H HN 0.323 nan 8.280 nan 0.000 0.351 123 I N 0.809 121.437 120.570 0.097 0.000 2.619 123 I HA 0.384 4.548 4.170 -0.010 0.000 0.292 123 I C 0.167 176.288 176.117 0.007 0.000 1.100 123 I CA -0.578 60.769 61.300 0.078 0.000 1.043 123 I CB 2.172 40.226 38.000 0.091 0.000 1.239 123 I HN 0.039 nan 8.210 nan 0.000 0.420 124 N N 6.431 125.153 118.700 0.036 0.000 2.533 124 N HA 0.528 5.262 4.740 -0.010 0.000 0.289 124 N C -1.881 173.663 175.510 0.057 0.000 1.103 124 N CA -0.218 52.837 53.050 0.010 0.000 0.877 124 N CB 1.788 40.278 38.487 0.004 0.000 1.419 124 N HN 0.551 nan 8.380 nan 0.000 0.517 125 L N 1.649 122.910 121.223 0.062 0.000 2.346 125 L HA 0.845 5.179 4.340 -0.010 0.000 0.274 125 L C 0.656 177.571 176.870 0.076 0.000 1.007 125 L CA -0.784 54.111 54.840 0.091 0.000 0.818 125 L CB 2.237 44.382 42.059 0.143 0.000 1.284 125 L HN 0.559 nan 8.230 nan 0.000 0.424 126 G N 0.613 109.445 108.800 0.053 0.000 2.696 126 G HA2 0.567 4.521 3.960 -0.010 0.000 0.295 126 G HA3 0.567 4.521 3.960 -0.010 0.000 0.295 126 G C -2.131 172.774 174.900 0.007 0.000 1.398 126 G CA -0.409 44.710 45.100 0.032 0.000 0.920 126 G HN 0.633 nan 8.290 nan 0.000 0.492 127 C N 1.941 121.242 119.300 0.001 0.000 2.789 127 C HA 0.596 5.050 4.460 -0.010 0.000 0.367 127 C C -1.737 173.239 174.990 -0.024 0.000 1.062 127 C CA -0.985 58.022 59.018 -0.018 0.000 1.297 127 C CB 0.214 27.948 27.740 -0.011 0.000 1.794 127 C HN 0.663 nan 8.230 nan 0.000 0.474 128 D N 4.225 124.596 120.400 -0.047 0.000 2.308 128 D HA 0.534 5.168 4.640 -0.010 0.000 0.242 128 D C -0.453 175.783 176.300 -0.108 0.000 1.059 128 D CA -0.036 53.928 54.000 -0.059 0.000 0.830 128 D CB 2.225 42.991 40.800 -0.058 0.000 1.161 128 D HN 0.378 nan 8.370 nan 0.000 0.494 129 V N 2.300 122.119 119.914 -0.158 0.000 2.417 129 V HA 0.261 4.375 4.120 -0.010 0.000 0.291 129 V C 0.002 175.833 176.094 -0.439 0.000 1.024 129 V CA -0.761 61.332 62.300 -0.346 0.000 0.861 129 V CB 1.995 33.518 31.823 -0.500 0.000 0.985 129 V HN 0.431 nan 8.190 nan 0.000 0.436 130 D N 3.873 124.032 120.400 -0.401 0.000 2.392 130 D HA 0.359 4.994 4.640 -0.010 0.000 0.228 130 D C -1.016 175.089 176.300 -0.324 0.000 1.074 130 D CA -0.382 53.456 54.000 -0.271 0.000 0.838 130 D CB 1.231 41.945 40.800 -0.143 0.000 1.067 130 D HN 0.363 nan 8.370 nan 0.000 0.511 131 F N 2.769 122.725 119.950 0.009 0.000 2.467 131 F HA 0.178 4.700 4.527 -0.007 0.000 0.349 131 F C 0.732 176.523 175.800 -0.015 0.000 1.182 131 F CA -0.822 57.182 58.000 0.008 0.000 1.279 131 F CB 0.259 39.275 39.000 0.027 0.000 1.626 131 F HN 0.170 nan 8.300 nan 0.000 0.596 132 D N 1.174 121.626 120.400 0.087 0.000 2.217 132 D HA 0.290 4.924 4.640 -0.010 0.000 0.248 132 D C -0.419 175.904 176.300 0.038 0.000 1.008 132 D CA -0.596 53.427 54.000 0.039 0.000 0.914 132 D CB 1.305 42.102 40.800 -0.005 0.000 1.182 132 D HN 0.133 nan 8.370 nan 0.000 0.451 133 I N 2.903 123.483 120.570 0.017 0.000 2.293 133 I HA 0.375 4.539 4.170 -0.010 0.000 0.299 133 I C 0.677 176.794 176.117 -0.000 0.000 1.153 133 I CA 0.733 62.040 61.300 0.011 0.000 1.302 133 I CB -0.385 37.617 38.000 0.002 0.000 1.460 133 I HN 0.637 nan 8.210 nan 0.000 0.552 134 A N 3.914 126.734 122.820 -0.000 0.000 4.145 134 A HA 0.024 4.338 4.320 -0.010 0.000 0.180 134 A C 0.729 178.298 177.584 -0.025 0.000 1.119 134 A CA 0.271 52.298 52.037 -0.016 0.000 1.726 134 A CB -1.985 17.002 19.000 -0.022 0.000 0.725 134 A HN 0.748 nan 8.150 nan 0.000 0.686 135 G N -0.685 108.108 108.800 -0.011 0.000 3.122 135 G HA2 0.675 4.629 3.960 -0.010 0.000 0.180 135 G HA3 0.675 4.629 3.960 -0.010 0.000 0.180 135 G C -2.949 171.962 174.900 0.018 0.000 1.279 135 G CA -1.016 44.072 45.100 -0.020 0.000 0.987 135 G HN 0.156 nan 8.290 nan 0.000 0.589 136 P HA 0.178 nan 4.420 nan 0.000 0.267 136 P C -0.249 177.017 177.300 -0.056 0.000 1.201 136 P CA 0.138 63.211 63.100 -0.044 0.000 0.775 136 P CB 0.946 32.621 31.700 -0.042 0.000 0.854 137 S N 1.259 116.896 115.700 -0.105 0.000 2.599 137 S HA 0.787 5.251 4.470 -0.010 0.000 0.294 137 S C -0.769 173.779 174.600 -0.087 0.000 1.094 137 S CA -0.835 57.325 58.200 -0.066 0.000 0.931 137 S CB 1.066 64.217 63.200 -0.083 0.000 1.093 137 S HN 0.220 nan 8.310 nan 0.000 0.488 138 I N 1.194 121.754 120.570 -0.015 0.000 2.466 138 I HA 0.512 4.677 4.170 -0.010 0.000 0.289 138 I C -0.194 175.902 176.117 -0.035 0.000 1.026 138 I CA -0.625 60.651 61.300 -0.041 0.000 1.078 138 I CB 2.118 40.112 38.000 -0.010 0.000 1.249 138 I HN 0.656 nan 8.210 nan 0.000 0.429 139 R N 4.206 124.663 120.500 -0.072 0.000 2.295 139 R HA 0.697 5.031 4.340 -0.010 0.000 0.324 139 R C -0.435 175.808 176.300 -0.095 0.000 0.968 139 R CA -0.389 55.655 56.100 -0.094 0.000 0.837 139 R CB 1.533 31.770 30.300 -0.105 0.000 1.133 139 R HN 0.863 nan 8.270 nan 0.000 0.450 140 G N 1.848 110.579 108.800 -0.114 0.000 2.416 140 G HA2 0.702 4.657 3.960 -0.010 0.000 0.329 140 G HA3 0.702 4.657 3.960 -0.010 0.000 0.329 140 G C -1.455 173.349 174.900 -0.160 0.000 1.173 140 G CA -0.527 44.515 45.100 -0.097 0.000 0.929 140 G HN 0.706 nan 8.290 nan 0.000 0.475 141 A N 1.105 123.865 122.820 -0.099 0.000 2.455 141 A HA 0.745 5.060 4.320 -0.010 0.000 0.300 141 A C -1.586 176.012 177.584 0.023 0.000 1.040 141 A CA -0.582 51.390 52.037 -0.108 0.000 0.697 141 A CB 2.043 20.988 19.000 -0.092 0.000 1.265 141 A HN 1.498 nan 8.150 nan 0.000 0.407 142 L N 2.715 123.986 121.223 0.080 0.000 2.410 142 L HA 0.828 5.162 4.340 -0.010 0.000 0.270 142 L C -1.105 175.884 176.870 0.198 0.000 0.983 142 L CA -0.597 54.323 54.840 0.134 0.000 0.822 142 L CB 2.037 44.175 42.059 0.133 0.000 1.285 142 L HN 1.208 nan 8.230 nan 0.000 0.409 143 V N 6.021 126.038 119.914 0.171 0.000 2.487 143 V HA 0.652 4.766 4.120 -0.010 0.000 0.298 143 V C -1.188 174.994 176.094 0.147 0.000 1.028 143 V CA -0.459 61.944 62.300 0.173 0.000 0.860 143 V CB 1.624 33.535 31.823 0.146 0.000 0.991 143 V HN 0.777 nan 8.190 nan 0.000 0.427 144 L N 6.417 127.738 121.223 0.164 0.000 2.309 144 L HA 0.855 5.190 4.340 -0.010 0.000 0.282 144 L C 0.744 177.726 176.870 0.186 0.000 1.036 144 L CA -0.309 54.629 54.840 0.163 0.000 0.806 144 L CB 1.728 43.875 42.059 0.147 0.000 1.220 144 L HN 0.838 nan 8.230 nan 0.000 0.429 145 G N 1.372 110.297 108.800 0.207 0.000 2.461 145 G HA2 0.520 4.474 3.960 -0.010 0.000 0.323 145 G HA3 0.520 4.474 3.960 -0.010 0.000 0.323 145 G C -2.071 172.982 174.900 0.256 0.000 1.229 145 G CA -0.230 45.009 45.100 0.233 0.000 0.941 145 G HN 0.448 nan 8.290 nan 0.000 0.477 146 Y N 1.103 121.486 120.300 0.138 0.000 2.317 146 Y HA 0.355 4.899 4.550 -0.010 0.000 0.325 146 Y C 0.368 176.403 175.900 0.224 0.000 1.066 146 Y CA -0.867 57.291 58.100 0.096 0.000 1.203 146 Y CB 0.963 39.476 38.460 0.088 0.000 1.127 146 Y HN 0.870 nan 8.280 nan 0.000 0.451 147 E N 4.588 124.615 120.200 -0.289 0.000 2.199 147 E HA -0.276 4.068 4.350 -0.010 0.000 0.208 147 E C 1.188 177.758 176.600 -0.050 0.000 1.310 147 E CA 1.208 57.471 56.400 -0.228 0.000 0.709 147 E CB -1.152 28.274 29.700 -0.456 0.000 1.127 147 E HN 1.279 nan 8.360 nan 0.000 0.354 148 G N -1.403 107.322 108.800 -0.124 0.000 2.320 148 G HA2 -0.343 3.611 3.960 -0.010 0.000 0.242 148 G HA3 -0.343 3.611 3.960 -0.010 0.000 0.242 148 G C 0.088 174.710 174.900 -0.463 0.000 1.033 148 G CA 0.214 45.043 45.100 -0.451 0.000 0.620 148 G HN 0.303 nan 8.290 nan 0.000 0.517 149 W N 0.089 121.413 121.300 0.040 0.000 2.161 149 W HA 0.713 5.367 4.660 -0.010 0.000 0.344 149 W C 0.102 176.699 176.519 0.131 0.000 1.262 149 W CA -0.536 56.928 57.345 0.199 0.000 1.270 149 W CB 0.612 30.266 29.460 0.324 0.000 1.126 149 W HN 0.121 nan 8.180 nan 0.000 0.598 150 L N 2.060 123.545 121.223 0.436 0.000 2.493 150 L HA 0.634 4.968 4.340 -0.010 0.000 0.265 150 L C -0.682 176.357 176.870 0.282 0.000 0.954 150 L CA -1.435 53.565 54.840 0.266 0.000 0.844 150 L CB 1.279 43.425 42.059 0.145 0.000 1.302 150 L HN 0.507 nan 8.230 nan 0.000 0.405 151 A N 1.884 124.847 122.820 0.239 0.000 2.374 151 A HA 0.973 5.287 4.320 -0.010 0.000 0.305 151 A C -0.311 177.422 177.584 0.248 0.000 1.053 151 A CA 0.002 52.182 52.037 0.238 0.000 0.726 151 A CB 1.752 20.879 19.000 0.212 0.000 1.229 151 A HN 0.795 nan 8.150 nan 0.000 0.431 152 G N -0.208 108.776 108.800 0.308 0.000 2.574 152 G HA2 0.596 4.551 3.960 -0.010 0.000 0.299 152 G HA3 0.596 4.551 3.960 -0.010 0.000 0.299 152 G C -1.767 173.454 174.900 0.535 0.000 1.298 152 G CA -0.495 44.855 45.100 0.416 0.000 0.952 152 G HN 0.877 nan 8.290 nan 0.000 0.477 153 Y N 0.140 120.562 120.300 0.204 0.000 2.477 153 Y HA 0.692 5.236 4.550 -0.010 0.000 0.347 153 Y C -0.466 175.194 175.900 -0.399 0.000 0.981 153 Y CA -0.834 57.176 58.100 -0.150 0.000 1.033 153 Y CB 2.299 40.654 38.460 -0.176 0.000 1.245 153 Y HN 0.543 nan 8.280 nan 0.000 0.455 154 Q N 6.191 125.103 119.800 -1.480 0.000 2.305 154 Q HA 0.552 4.886 4.340 -0.010 0.000 0.271 154 Q C -1.773 173.497 176.000 -1.216 0.000 1.046 154 Q CA -1.168 53.870 55.803 -1.275 0.000 0.798 154 Q CB 1.856 29.666 28.738 -1.547 0.000 1.286 154 Q HN 0.799 nan 8.270 nan 0.000 0.435 155 M N 1.251 120.407 119.600 -0.740 0.000 2.619 155 M HA 0.548 5.023 4.480 -0.010 0.000 0.297 155 M C -1.595 174.566 176.300 -0.231 0.000 1.229 155 M CA -0.601 54.434 55.300 -0.442 0.000 0.860 155 M CB 1.783 34.242 32.600 -0.235 0.000 1.741 155 M HN 0.403 nan 8.290 nan 0.000 0.462 156 N N 0.927 119.544 118.700 -0.139 0.000 2.296 156 N HA 0.543 5.277 4.740 -0.010 0.000 0.294 156 N C -2.206 173.320 175.510 0.026 0.000 1.033 156 N CA -0.363 52.647 53.050 -0.067 0.000 0.839 156 N CB 1.655 40.081 38.487 -0.101 0.000 1.395 156 N HN 0.744 nan 8.380 nan 0.000 0.479 157 F N 2.621 122.515 119.950 -0.094 0.000 2.427 157 F HA 0.352 4.873 4.527 -0.010 0.000 0.348 157 F C -0.312 175.447 175.800 -0.068 0.000 1.125 157 F CA -0.581 57.377 58.000 -0.070 0.000 0.989 157 F CB 1.049 40.015 39.000 -0.057 0.000 1.165 157 F HN 0.388 nan 8.300 nan 0.000 0.442 158 E N 3.589 123.464 120.200 -0.541 0.000 2.089 158 E HA 0.097 4.441 4.350 -0.010 0.000 0.284 158 E C 0.868 177.119 176.600 -0.582 0.000 1.023 158 E CA -0.047 56.105 56.400 -0.413 0.000 0.819 158 E CB 1.085 30.613 29.700 -0.287 0.000 1.076 158 E HN 0.791 nan 8.360 nan 0.000 0.396 159 T N -0.903 113.498 114.554 -0.256 0.000 3.007 159 T HA -0.178 4.166 4.350 -0.010 0.000 0.270 159 T C 1.861 176.512 174.700 -0.082 0.000 1.107 159 T CA 1.178 63.231 62.100 -0.079 0.000 1.118 159 T CB -0.032 68.912 68.868 0.127 0.000 0.889 159 T HN 0.344 nan 8.240 nan 0.000 0.506 160 S N 1.337 116.974 115.700 -0.105 0.000 2.414 160 S HA 0.138 4.602 4.470 -0.010 0.000 0.227 160 S C 2.191 176.736 174.600 -0.091 0.000 1.022 160 S CA 0.784 58.941 58.200 -0.071 0.000 0.958 160 S CB -0.571 62.594 63.200 -0.058 0.000 0.797 160 S HN 0.772 nan 8.310 nan 0.000 0.493 161 K N 0.733 121.040 120.400 -0.155 0.000 2.361 161 K HA 0.465 4.780 4.320 -0.010 0.000 0.194 161 K C 1.031 177.519 176.600 -0.187 0.000 1.032 161 K CA 0.619 56.813 56.287 -0.155 0.000 1.048 161 K CB -0.964 31.432 32.500 -0.174 0.000 0.842 161 K HN 0.401 nan 8.250 nan 0.000 0.526 162 S N 0.272 115.816 115.700 -0.261 0.000 3.410 162 S HA -0.172 4.292 4.470 -0.010 0.000 0.369 162 S C -0.154 174.245 174.600 -0.336 0.000 0.961 162 S CA 1.052 59.089 58.200 -0.271 0.000 1.248 162 S CB -1.093 62.144 63.200 0.061 0.000 0.914 162 S HN 0.750 nan 8.310 nan 0.000 0.497 163 R N -0.515 119.579 120.500 -0.677 0.000 2.740 163 R HA 0.556 4.890 4.340 -0.010 0.000 0.273 163 R C -0.773 175.268 176.300 -0.432 0.000 0.998 163 R CA -0.833 55.050 56.100 -0.361 0.000 0.900 163 R CB 1.492 31.688 30.300 -0.175 0.000 1.223 163 R HN 0.138 nan 8.270 nan 0.000 0.466 164 V N 2.165 122.055 119.914 -0.039 0.000 2.479 164 V HA 0.047 4.161 4.120 -0.010 0.000 0.281 164 V C 1.227 177.287 176.094 -0.057 0.000 1.031 164 V CA 0.590 62.910 62.300 0.033 0.000 1.038 164 V CB 1.062 32.956 31.823 0.118 0.000 0.981 164 V HN 1.035 nan 8.190 nan 0.000 0.478 165 T N 1.222 115.724 114.554 -0.088 0.000 3.054 165 T HA 0.284 4.628 4.350 -0.010 0.000 0.255 165 T C 0.255 174.906 174.700 -0.081 0.000 1.035 165 T CA -0.088 61.959 62.100 -0.088 0.000 0.941 165 T CB 0.126 68.929 68.868 -0.108 0.000 1.026 165 T HN 0.593 nan 8.240 nan 0.000 0.533 166 Q N 0.393 120.141 119.800 -0.086 0.000 2.364 166 Q HA 0.504 4.838 4.340 -0.010 0.000 0.257 166 Q C -2.013 173.886 176.000 -0.168 0.000 0.956 166 Q CA -0.373 55.355 55.803 -0.126 0.000 0.924 166 Q CB 2.139 30.787 28.738 -0.151 0.000 1.413 166 Q HN 0.179 nan 8.270 nan 0.000 0.418 167 S N 3.410 119.000 115.700 -0.185 0.000 2.673 167 S HA 0.525 4.989 4.470 -0.010 0.000 0.256 167 S C -1.719 172.706 174.600 -0.292 0.000 1.141 167 S CA -0.618 57.435 58.200 -0.244 0.000 1.109 167 S CB 0.364 63.559 63.200 -0.009 0.000 1.101 167 S HN 0.586 nan 8.310 nan 0.000 0.471 168 N N 2.918 121.279 118.700 -0.566 0.000 2.314 168 N HA 0.619 5.353 4.740 -0.010 0.000 0.304 168 N C -1.489 173.772 175.510 -0.415 0.000 1.073 168 N CA -0.307 52.526 53.050 -0.362 0.000 0.822 168 N CB 1.119 39.443 38.487 -0.273 0.000 1.280 168 N HN 0.426 nan 8.380 nan 0.000 0.489 169 F N 0.465 120.496 119.950 0.135 0.000 2.532 169 F HA 0.743 5.265 4.527 -0.009 0.000 0.321 169 F C 0.133 176.066 175.800 0.221 0.000 1.089 169 F CA -0.853 57.299 58.000 0.253 0.000 0.926 169 F CB 1.904 41.018 39.000 0.191 0.000 1.168 169 F HN 0.442 nan 8.300 nan 0.000 0.459 170 A N 1.953 125.038 122.820 0.442 0.000 2.449 170 A HA 0.818 5.132 4.320 -0.010 0.000 0.302 170 A C -1.780 175.910 177.584 0.178 0.000 1.048 170 A CA -0.834 51.306 52.037 0.171 0.000 0.708 170 A CB 1.900 20.895 19.000 -0.008 0.000 1.274 170 A HN 0.841 nan 8.150 nan 0.000 0.410 171 V N 1.378 121.354 119.914 0.103 0.000 2.760 171 V HA 0.969 5.083 4.120 -0.010 0.000 0.309 171 V C -0.067 176.137 176.094 0.185 0.000 1.077 171 V CA 0.699 63.110 62.300 0.185 0.000 0.910 171 V CB 1.670 33.620 31.823 0.213 0.000 1.008 171 V HN 1.929 nan 8.190 nan 0.000 0.424 172 G N 4.110 113.074 108.800 0.274 0.000 2.663 172 G HA2 0.639 4.593 3.960 -0.010 0.000 0.299 172 G HA3 0.639 4.593 3.960 -0.010 0.000 0.299 172 G C -2.369 172.643 174.900 0.187 0.000 1.372 172 G CA -0.624 44.602 45.100 0.211 0.000 0.781 172 G HN 1.287 nan 8.290 nan 0.000 0.491 173 Y N 0.126 120.338 120.300 -0.146 0.000 2.401 173 Y HA 0.675 5.219 4.550 -0.009 0.000 0.330 173 Y C -0.771 175.003 175.900 -0.211 0.000 1.071 173 Y CA -0.905 56.971 58.100 -0.374 0.000 1.049 173 Y CB 2.189 40.233 38.460 -0.694 0.000 1.239 173 Y HN 0.581 nan 8.280 nan 0.000 0.437 174 K N 4.838 124.824 120.400 -0.690 0.000 2.578 174 K HA 0.503 4.817 4.320 -0.010 0.000 0.250 174 K C -1.491 174.866 176.600 -0.405 0.000 0.955 174 K CA -0.402 55.653 56.287 -0.387 0.000 0.825 174 K CB 1.915 34.272 32.500 -0.238 0.000 1.151 174 K HN 0.713 nan 8.250 nan 0.000 0.432 175 T N 1.049 115.502 114.554 -0.167 0.000 2.870 175 T HA 0.195 4.539 4.350 -0.010 0.000 0.277 175 T C 0.443 175.154 174.700 0.018 0.000 1.000 175 T CA -0.406 61.659 62.100 -0.058 0.000 0.982 175 T CB 1.165 70.065 68.868 0.053 0.000 1.249 175 T HN 0.608 nan 8.240 nan 0.000 0.589 176 D N 0.333 120.754 120.400 0.035 0.000 2.178 176 D HA 0.011 4.645 4.640 -0.010 0.000 0.202 176 D C 1.653 178.027 176.300 0.124 0.000 0.974 176 D CA 1.214 55.249 54.000 0.058 0.000 0.841 176 D CB 0.228 41.048 40.800 0.034 0.000 0.953 176 D HN 0.548 nan 8.370 nan 0.000 0.478 177 E N -1.379 118.902 120.200 0.136 0.000 2.400 177 E HA 0.142 4.486 4.350 -0.010 0.000 0.195 177 E C -0.155 176.564 176.600 0.199 0.000 1.012 177 E CA -0.037 56.447 56.400 0.140 0.000 0.875 177 E CB 0.573 30.337 29.700 0.107 0.000 0.859 177 E HN 0.110 nan 8.360 nan 0.000 0.498 178 F N 0.689 120.689 119.950 0.082 0.000 2.604 178 F HA 0.368 4.890 4.527 -0.009 0.000 0.316 178 F C -1.905 173.986 175.800 0.152 0.000 1.136 178 F CA -0.522 57.532 58.000 0.090 0.000 0.989 178 F CB 1.402 40.443 39.000 0.068 0.000 1.258 178 F HN -0.328 nan 8.300 nan 0.000 0.451 179 Q N 6.474 125.869 119.800 -0.675 0.000 2.263 179 Q HA 0.434 4.769 4.340 -0.010 0.000 0.266 179 Q C -1.886 173.735 176.000 -0.631 0.000 1.002 179 Q CA -0.932 54.566 55.803 -0.508 0.000 0.790 179 Q CB 3.018 31.675 28.738 -0.135 0.000 1.272 179 Q HN 0.628 nan 8.270 nan 0.000 0.435 180 L N 3.189 124.122 121.223 -0.484 0.000 2.309 180 L HA 0.575 4.910 4.340 -0.010 0.000 0.282 180 L C -1.329 175.565 176.870 0.039 0.000 1.036 180 L CA -0.160 54.592 54.840 -0.147 0.000 0.806 180 L CB 1.131 43.200 42.059 0.017 0.000 1.220 180 L HN 0.823 nan 8.230 nan 0.000 0.429 181 H N 2.434 121.492 119.070 -0.020 0.000 2.856 181 H HA 0.617 5.167 4.556 -0.010 0.000 0.355 181 H C -1.102 174.247 175.328 0.034 0.000 1.079 181 H CA -0.262 55.783 56.048 -0.004 0.000 1.240 181 H CB 1.671 31.404 29.762 -0.049 0.000 1.701 181 H HN 0.719 nan 8.280 nan 0.000 0.527 182 T N 2.962 117.217 114.554 -0.498 0.000 2.909 182 T HA 0.509 4.853 4.350 -0.010 0.000 0.299 182 T C -1.042 173.357 174.700 -0.502 0.000 1.073 182 T CA -1.105 60.762 62.100 -0.388 0.000 0.999 182 T CB 1.720 70.553 68.868 -0.059 0.000 1.098 182 T HN 0.836 nan 8.240 nan 0.000 0.477 183 N N 0.208 118.718 118.700 -0.317 0.000 2.396 183 N HA 0.529 5.264 4.740 -0.010 0.000 0.275 183 N C -1.965 173.471 175.510 -0.123 0.000 1.218 183 N CA -0.819 52.148 53.050 -0.139 0.000 0.812 183 N CB 2.440 40.883 38.487 -0.073 0.000 1.592 183 N HN 0.680 nan 8.380 nan 0.000 0.480 184 V N 1.161 121.021 119.914 -0.089 0.000 2.482 184 V HA 0.434 4.548 4.120 -0.010 0.000 0.295 184 V C -1.449 174.536 176.094 -0.183 0.000 1.026 184 V CA -0.686 61.414 62.300 -0.334 0.000 0.856 184 V CB 1.156 32.646 31.823 -0.555 0.000 1.001 184 V HN 0.697 nan 8.190 nan 0.000 0.424 185 N N 5.195 123.752 118.700 -0.239 0.000 2.414 185 N HA 0.373 5.107 4.740 -0.010 0.000 0.256 185 N C -0.052 175.362 175.510 -0.160 0.000 1.029 185 N CA 0.016 52.974 53.050 -0.153 0.000 0.948 185 N CB 0.937 39.353 38.487 -0.119 0.000 1.102 185 N HN 0.759 nan 8.380 nan 0.000 0.496 186 D N 1.285 121.629 120.400 -0.095 0.000 2.907 186 D HA -0.154 4.481 4.640 -0.010 0.000 0.226 186 D C 0.698 176.978 176.300 -0.034 0.000 1.141 186 D CA 1.201 55.169 54.000 -0.053 0.000 0.779 186 D CB -1.113 39.653 40.800 -0.057 0.000 1.095 186 D HN 0.944 nan 8.370 nan 0.000 0.430 187 G N -1.081 107.694 108.800 -0.042 0.000 2.233 187 G HA2 -0.416 3.538 3.960 -0.010 0.000 0.270 187 G HA3 -0.416 3.538 3.960 -0.010 0.000 0.270 187 G C 0.953 175.785 174.900 -0.113 0.000 1.011 187 G CA 1.653 46.725 45.100 -0.047 0.000 0.762 187 G HN 0.507 nan 8.290 nan 0.000 0.511 188 T N -1.358 113.038 114.554 -0.264 0.000 3.250 188 T HA 0.195 4.539 4.350 -0.010 0.000 0.265 188 T C 0.338 174.935 174.700 -0.172 0.000 0.973 188 T CA 0.267 62.306 62.100 -0.102 0.000 1.040 188 T CB 0.481 69.333 68.868 -0.026 0.000 1.167 188 T HN 0.201 nan 8.240 nan 0.000 0.471 189 E N 1.609 121.610 120.200 -0.332 0.000 2.113 189 E HA 0.429 4.773 4.350 -0.010 0.000 0.273 189 E C -1.443 174.852 176.600 -0.508 0.000 0.924 189 E CA -0.313 55.936 56.400 -0.252 0.000 0.764 189 E CB 0.789 30.399 29.700 -0.150 0.000 1.104 189 E HN 0.360 nan 8.360 nan 0.000 0.406 190 F N 0.802 120.500 119.950 -0.420 0.000 2.404 190 F HA 0.610 5.132 4.527 -0.009 0.000 0.339 190 F C 1.152 176.503 175.800 -0.747 0.000 1.105 190 F CA -0.592 56.985 58.000 -0.704 0.000 1.087 190 F CB 1.864 40.126 39.000 -1.229 0.000 1.143 190 F HN 0.335 nan 8.300 nan 0.000 0.491 191 G N 0.316 108.892 108.800 -0.374 0.000 2.619 191 G HA2 0.695 4.649 3.960 -0.010 0.000 0.296 191 G HA3 0.695 4.649 3.960 -0.010 0.000 0.296 191 G C -1.317 173.476 174.900 -0.179 0.000 1.334 191 G CA -1.067 43.883 45.100 -0.249 0.000 0.934 191 G HN 0.936 nan 8.290 nan 0.000 0.476 192 G N -0.751 108.020 108.800 -0.048 0.000 2.768 192 G HA2 0.699 4.653 3.960 -0.010 0.000 0.297 192 G HA3 0.699 4.653 3.960 -0.010 0.000 0.297 192 G C -0.817 174.149 174.900 0.111 0.000 1.430 192 G CA 0.301 45.422 45.100 0.035 0.000 1.030 192 G HN 1.618 nan 8.290 nan 0.000 0.553 193 S N 0.549 116.335 115.700 0.143 0.000 2.533 193 S HA 0.781 5.245 4.470 -0.010 0.000 0.271 193 S C -1.021 173.657 174.600 0.131 0.000 1.143 193 S CA -0.823 57.474 58.200 0.161 0.000 0.891 193 S CB 1.717 65.020 63.200 0.170 0.000 1.105 193 S HN 0.691 nan 8.310 nan 0.000 0.468 194 I N 2.955 123.606 120.570 0.135 0.000 2.433 194 I HA 0.437 4.601 4.170 -0.010 0.000 0.292 194 I C -1.288 174.897 176.117 0.113 0.000 1.001 194 I CA -0.833 60.505 61.300 0.063 0.000 1.119 194 I CB 1.814 39.884 38.000 0.118 0.000 1.289 194 I HN 0.853 nan 8.210 nan 0.000 0.438 195 Y N 6.142 126.374 120.300 -0.113 0.000 2.364 195 Y HA 0.501 5.045 4.550 -0.009 0.000 0.340 195 Y C -1.001 174.877 175.900 -0.036 0.000 0.975 195 Y CA -0.423 57.644 58.100 -0.054 0.000 1.089 195 Y CB 1.416 39.834 38.460 -0.071 0.000 1.192 195 Y HN 0.497 nan 8.280 nan 0.000 0.454 196 Q N 5.459 124.821 119.800 -0.730 0.000 2.292 196 Q HA 0.259 4.593 4.340 -0.010 0.000 0.270 196 Q C -1.477 174.098 176.000 -0.708 0.000 1.024 196 Q CA -1.106 54.405 55.803 -0.487 0.000 0.768 196 Q CB 2.451 31.128 28.738 -0.101 0.000 1.250 196 Q HN 0.590 nan 8.270 nan 0.000 0.447 197 K N 2.483 122.594 120.400 -0.482 0.000 2.250 197 K HA 0.190 4.504 4.320 -0.010 0.000 0.285 197 K C 0.191 176.735 176.600 -0.094 0.000 1.097 197 K CA -0.042 56.112 56.287 -0.221 0.000 0.913 197 K CB 0.464 32.943 32.500 -0.035 0.000 1.179 197 K HN 0.481 nan 8.250 nan 0.000 0.462 198 V N 3.330 123.198 119.914 -0.077 0.000 2.591 198 V HA -0.102 4.012 4.120 -0.010 0.000 0.249 198 V C 0.360 176.455 176.094 0.002 0.000 1.053 198 V CA 1.403 63.687 62.300 -0.027 0.000 1.068 198 V CB -1.142 30.674 31.823 -0.013 0.000 0.689 198 V HN 0.999 nan 8.190 nan 0.000 0.462 199 N N -2.420 116.287 118.700 0.011 0.000 3.378 199 N HA 0.189 4.923 4.740 -0.010 0.000 0.294 199 N C 0.109 175.625 175.510 0.010 0.000 1.544 199 N CA -0.710 52.351 53.050 0.019 0.000 0.872 199 N CB 0.557 39.068 38.487 0.040 0.000 1.670 199 N HN -0.308 nan 8.380 nan 0.000 0.551 200 K N -0.297 120.105 120.400 0.003 0.000 2.360 200 K HA 0.102 4.416 4.320 -0.010 0.000 0.201 200 K C 0.528 177.099 176.600 -0.049 0.000 1.046 200 K CA 1.579 57.855 56.287 -0.017 0.000 0.945 200 K CB -0.072 32.415 32.500 -0.021 0.000 0.750 200 K HN 0.565 nan 8.250 nan 0.000 0.464 201 K N -1.269 119.102 120.400 -0.048 0.000 2.380 201 K HA 0.167 4.481 4.320 -0.010 0.000 0.198 201 K C -0.736 175.804 176.600 -0.100 0.000 1.070 201 K CA -0.198 55.985 56.287 -0.174 0.000 1.040 201 K CB 0.584 32.911 32.500 -0.287 0.000 0.903 201 K HN -0.041 nan 8.250 nan 0.000 0.549 202 L N 1.772 123.037 121.223 0.071 0.000 2.381 202 L HA 0.335 4.669 4.340 -0.010 0.000 0.274 202 L C -1.565 175.326 176.870 0.036 0.000 0.988 202 L CA -0.298 54.635 54.840 0.155 0.000 0.824 202 L CB 1.570 43.766 42.059 0.229 0.000 1.263 202 L HN -0.031 nan 8.230 nan 0.000 0.410 203 E N 2.750 122.960 120.200 0.017 0.000 2.212 203 E HA 0.698 5.042 4.350 -0.010 0.000 0.268 203 E C -0.923 175.636 176.600 -0.068 0.000 0.902 203 E CA -0.800 55.560 56.400 -0.068 0.000 0.779 203 E CB 2.015 31.742 29.700 0.045 0.000 1.172 203 E HN 0.654 nan 8.360 nan 0.000 0.409 204 T N -1.413 113.047 114.554 -0.155 0.000 2.906 204 T HA 0.821 5.165 4.350 -0.010 0.000 0.295 204 T C -0.828 173.835 174.700 -0.063 0.000 1.061 204 T CA -0.918 61.129 62.100 -0.088 0.000 1.000 204 T CB 1.860 70.700 68.868 -0.048 0.000 1.103 204 T HN 0.526 nan 8.240 nan 0.000 0.486 205 A N 1.496 124.308 122.820 -0.012 0.000 2.520 205 A HA 0.755 5.069 4.320 -0.010 0.000 0.298 205 A C -1.155 176.564 177.584 0.224 0.000 1.051 205 A CA -0.792 51.325 52.037 0.133 0.000 0.690 205 A CB 1.843 20.976 19.000 0.221 0.000 1.281 205 A HN 1.002 nan 8.150 nan 0.000 0.402 206 V N 2.724 122.827 119.914 0.314 0.000 2.540 206 V HA 0.535 4.649 4.120 -0.010 0.000 0.302 206 V C -0.248 176.059 176.094 0.354 0.000 1.035 206 V CA -0.845 61.665 62.300 0.350 0.000 0.873 206 V CB 1.883 33.826 31.823 0.201 0.000 0.992 206 V HN 0.892 nan 8.190 nan 0.000 0.428 207 N N 4.098 122.993 118.700 0.325 0.000 2.284 207 N HA 0.674 5.409 4.740 -0.010 0.000 0.300 207 N C -1.674 173.939 175.510 0.171 0.000 1.047 207 N CA -0.433 52.682 53.050 0.108 0.000 0.821 207 N CB 2.119 40.441 38.487 -0.274 0.000 1.337 207 N HN 0.594 nan 8.380 nan 0.000 0.482 208 L N 1.717 123.042 121.223 0.169 0.000 2.362 208 L HA 0.879 5.213 4.340 -0.010 0.000 0.271 208 L C -0.456 176.513 176.870 0.165 0.000 1.002 208 L CA -0.887 54.113 54.840 0.268 0.000 0.818 208 L CB 1.970 44.263 42.059 0.389 0.000 1.298 208 L HN 0.569 nan 8.230 nan 0.000 0.420 209 A N 2.214 125.180 122.820 0.244 0.000 2.547 209 A HA 0.848 5.162 4.320 -0.010 0.000 0.297 209 A C -1.964 175.810 177.584 0.316 0.000 1.056 209 A CA -0.460 51.628 52.037 0.085 0.000 0.688 209 A CB 1.350 20.362 19.000 0.019 0.000 1.282 209 A HN 0.851 nan 8.150 nan 0.000 0.400 210 W N -0.156 121.232 121.300 0.146 0.000 2.959 210 W HA 0.797 5.452 4.660 -0.009 0.000 0.358 210 W C -1.278 175.377 176.519 0.228 0.000 1.228 210 W CA -0.611 56.817 57.345 0.138 0.000 1.183 210 W CB 0.675 30.186 29.460 0.084 0.000 1.467 210 W HN 0.661 nan 8.180 nan 0.000 0.578 211 T N 1.748 116.588 114.554 0.477 0.000 2.921 211 T HA 0.648 4.992 4.350 -0.010 0.000 0.297 211 T C -0.592 174.354 174.700 0.410 0.000 1.013 211 T CA -0.402 61.915 62.100 0.361 0.000 0.990 211 T CB 1.404 70.394 68.868 0.204 0.000 1.023 211 T HN 0.803 nan 8.240 nan 0.000 0.447 212 A N 1.922 125.019 122.820 0.462 0.000 2.409 212 A HA 0.641 4.955 4.320 -0.010 0.000 0.267 212 A C 0.758 178.465 177.584 0.205 0.000 1.127 212 A CA -0.347 51.893 52.037 0.338 0.000 0.795 212 A CB -0.031 19.227 19.000 0.430 0.000 1.061 212 A HN 1.018 nan 8.150 nan 0.000 0.502 213 G N 2.517 111.404 108.800 0.144 0.000 3.114 213 G HA2 0.436 4.390 3.960 -0.010 0.000 0.320 213 G HA3 0.436 4.390 3.960 -0.010 0.000 0.320 213 G C -0.783 174.172 174.900 0.092 0.000 1.453 213 G CA -0.407 44.763 45.100 0.117 0.000 1.084 213 G HN 0.687 nan 8.290 nan 0.000 0.516 214 N N 1.082 119.846 118.700 0.108 0.000 2.295 214 N HA 0.184 4.918 4.740 -0.010 0.000 0.293 214 N C 1.263 176.818 175.510 0.075 0.000 1.040 214 N CA -0.195 52.905 53.050 0.084 0.000 0.840 214 N CB 2.359 40.906 38.487 0.100 0.000 1.468 214 N HN 0.210 nan 8.380 nan 0.000 0.478 215 S N 2.082 117.804 115.700 0.037 0.000 2.515 215 S HA 0.034 4.498 4.470 -0.010 0.000 0.231 215 S C 0.585 175.188 174.600 0.006 0.000 0.987 215 S CA 0.019 58.219 58.200 0.000 0.000 0.936 215 S CB -0.271 62.920 63.200 -0.014 0.000 0.766 215 S HN 0.560 nan 8.310 nan 0.000 0.528 216 N N 1.880 120.608 118.700 0.048 0.000 2.326 216 N HA 0.288 5.022 4.740 -0.010 0.000 0.239 216 N C -0.569 175.009 175.510 0.114 0.000 1.301 216 N CA 0.491 53.580 53.050 0.064 0.000 0.909 216 N CB 0.344 38.871 38.487 0.067 0.000 1.156 216 N HN 0.223 nan 8.380 nan 0.000 0.462 217 T N 0.601 115.232 114.554 0.128 0.000 2.993 217 T HA 0.419 4.763 4.350 -0.010 0.000 0.312 217 T C -0.286 174.528 174.700 0.189 0.000 1.115 217 T CA -0.706 61.522 62.100 0.214 0.000 1.027 217 T CB 1.690 70.671 68.868 0.188 0.000 1.116 217 T HN 0.293 nan 8.240 nan 0.000 0.464 218 R N 1.758 122.384 120.500 0.209 0.000 2.474 218 R HA 0.820 5.154 4.340 -0.010 0.000 0.295 218 R C -0.820 175.613 176.300 0.222 0.000 0.980 218 R CA -0.778 55.385 56.100 0.106 0.000 0.934 218 R CB 1.014 31.344 30.300 0.050 0.000 1.101 218 R HN 0.674 nan 8.270 nan 0.000 0.469 219 F N -1.562 118.438 119.950 0.084 0.000 2.645 219 F HA 0.871 5.393 4.527 -0.010 0.000 0.310 219 F C -0.549 175.307 175.800 0.093 0.000 1.102 219 F CA -1.263 56.791 58.000 0.091 0.000 0.952 219 F CB 1.660 40.729 39.000 0.115 0.000 1.326 219 F HN 0.547 nan 8.300 nan 0.000 0.456 220 G N 1.963 111.016 108.800 0.422 0.000 2.667 220 G HA2 0.692 4.647 3.960 -0.010 0.000 0.298 220 G HA3 0.692 4.647 3.960 -0.010 0.000 0.298 220 G C -2.117 173.162 174.900 0.632 0.000 1.377 220 G CA -0.983 44.390 45.100 0.455 0.000 0.964 220 G HN 0.581 nan 8.290 nan 0.000 0.493 221 I N 0.526 121.392 120.570 0.493 0.000 2.509 221 I HA 0.818 4.982 4.170 -0.010 0.000 0.293 221 I C 0.274 176.417 176.117 0.043 0.000 1.020 221 I CA -1.592 59.884 61.300 0.293 0.000 1.088 221 I CB 1.065 39.188 38.000 0.204 0.000 1.267 221 I HN 0.737 nan 8.210 nan 0.000 0.430 222 A N 3.711 126.378 122.820 -0.254 0.000 2.566 222 A HA 1.033 5.347 4.320 -0.010 0.000 0.292 222 A C -1.231 176.216 177.584 -0.229 0.000 1.112 222 A CA -0.457 51.328 52.037 -0.420 0.000 0.707 222 A CB 2.115 20.452 19.000 -1.105 0.000 1.302 222 A HN 1.021 nan 8.150 nan 0.000 0.409 223 A N 0.432 123.165 122.820 -0.145 0.000 2.587 223 A HA 0.846 5.160 4.320 -0.010 0.000 0.293 223 A C -0.869 176.678 177.584 -0.061 0.000 1.087 223 A CA -0.504 51.493 52.037 -0.066 0.000 0.692 223 A CB 1.537 20.536 19.000 -0.001 0.000 1.291 223 A HN 1.102 nan 8.150 nan 0.000 0.407 224 K N 0.639 121.032 120.400 -0.011 0.000 2.541 224 K HA 0.549 4.863 4.320 -0.010 0.000 0.250 224 K C -2.367 174.287 176.600 0.090 0.000 0.950 224 K CA -0.365 55.912 56.287 -0.017 0.000 0.805 224 K CB 1.334 33.801 32.500 -0.056 0.000 1.166 224 K HN 0.678 nan 8.250 nan 0.000 0.430 225 Y N 3.098 123.389 120.300 -0.015 0.000 2.345 225 Y HA 0.268 4.813 4.550 -0.010 0.000 0.331 225 Y C -0.780 175.122 175.900 0.005 0.000 0.959 225 Y CA -0.543 57.575 58.100 0.030 0.000 1.204 225 Y CB 1.764 40.290 38.460 0.111 0.000 1.135 225 Y HN 0.646 nan 8.280 nan 0.000 0.477 226 Q N 5.105 124.588 119.800 -0.528 0.000 2.553 226 Q HA 0.258 4.592 4.340 -0.010 0.000 0.221 226 Q C 0.291 175.966 176.000 -0.542 0.000 1.219 226 Q CA -0.124 55.432 55.803 -0.411 0.000 0.955 226 Q CB 0.392 28.960 28.738 -0.284 0.000 1.399 226 Q HN 0.838 nan 8.270 nan 0.000 0.551 227 V N 2.416 122.134 119.914 -0.326 0.000 2.255 227 V HA -0.211 3.904 4.120 -0.010 0.000 0.247 227 V C 0.645 176.694 176.094 -0.075 0.000 1.051 227 V CA 2.153 64.388 62.300 -0.107 0.000 1.018 227 V CB -0.796 31.108 31.823 0.135 0.000 0.641 227 V HN 0.893 nan 8.190 nan 0.000 0.445 228 D N -2.013 118.346 120.400 -0.069 0.000 2.837 228 D HA 0.341 4.975 4.640 -0.010 0.000 0.294 228 D C -2.642 173.612 176.300 -0.078 0.000 1.158 228 D CA -1.460 52.505 54.000 -0.058 0.000 1.073 228 D CB 0.540 41.331 40.800 -0.014 0.000 1.419 228 D HN -0.097 nan 8.370 nan 0.000 0.584 229 P HA 0.134 nan 4.420 nan 0.000 0.237 229 P C -0.196 177.067 177.300 -0.062 0.000 1.178 229 P CA 0.642 63.703 63.100 -0.066 0.000 0.766 229 P CB 0.201 31.870 31.700 -0.051 0.000 0.876 230 D N -1.246 119.126 120.400 -0.048 0.000 2.423 230 D HA 0.234 4.869 4.640 -0.010 0.000 0.208 230 D C 0.611 176.886 176.300 -0.041 0.000 1.068 230 D CA 0.279 54.256 54.000 -0.038 0.000 0.860 230 D CB 0.377 41.168 40.800 -0.015 0.000 0.992 230 D HN 0.027 nan 8.370 nan 0.000 0.504 231 A N -0.186 122.599 122.820 -0.058 0.000 2.401 231 A HA 0.672 4.986 4.320 -0.010 0.000 0.310 231 A C -1.100 176.347 177.584 -0.229 0.000 1.075 231 A CA -0.621 51.350 52.037 -0.110 0.000 0.746 231 A CB 1.780 20.812 19.000 0.053 0.000 1.277 231 A HN 0.167 nan 8.150 nan 0.000 0.425 232 C N 2.430 121.472 119.300 -0.430 0.000 2.642 232 C HA 0.730 5.184 4.460 -0.010 0.000 0.344 232 C C -1.674 173.045 174.990 -0.451 0.000 1.110 232 C CA -0.725 58.086 59.018 -0.345 0.000 1.298 232 C CB 0.153 27.740 27.740 -0.256 0.000 1.827 232 C HN 0.866 nan 8.230 nan 0.000 0.467 233 F N 4.617 124.367 119.950 -0.333 0.000 2.458 233 F HA 0.727 5.248 4.527 -0.010 0.000 0.336 233 F C 0.067 175.828 175.800 -0.064 0.000 1.114 233 F CA 0.042 57.950 58.000 -0.153 0.000 0.987 233 F CB 1.865 40.944 39.000 0.131 0.000 1.130 233 F HN 0.603 nan 8.300 nan 0.000 0.458 234 S N 4.053 119.303 115.700 -0.750 0.000 2.482 234 S HA 0.905 5.369 4.470 -0.010 0.000 0.303 234 S C -0.961 173.196 174.600 -0.738 0.000 1.091 234 S CA -0.643 57.166 58.200 -0.652 0.000 1.057 234 S CB 1.519 64.296 63.200 -0.705 0.000 1.031 234 S HN 0.876 nan 8.310 nan 0.000 0.485 235 A N 3.185 125.802 122.820 -0.339 0.000 2.398 235 A HA 0.808 5.122 4.320 -0.010 0.000 0.301 235 A C -0.849 176.745 177.584 0.017 0.000 1.041 235 A CA -0.969 50.993 52.037 -0.123 0.000 0.711 235 A CB 1.161 20.117 19.000 -0.072 0.000 1.240 235 A HN 0.809 nan 8.150 nan 0.000 0.420 236 K N 0.294 120.721 120.400 0.046 0.000 2.502 236 K HA 0.820 5.134 4.320 -0.010 0.000 0.257 236 K C -0.943 175.677 176.600 0.033 0.000 0.938 236 K CA -0.749 55.539 56.287 0.001 0.000 0.819 236 K CB 2.216 34.682 32.500 -0.056 0.000 1.333 236 K HN 1.102 nan 8.250 nan 0.000 0.434 237 V N -0.881 119.081 119.914 0.080 0.000 3.001 237 V HA 0.693 4.807 4.120 -0.010 0.000 0.314 237 V C -1.394 174.765 176.094 0.108 0.000 1.099 237 V CA -0.734 61.610 62.300 0.074 0.000 0.989 237 V CB 1.655 33.525 31.823 0.078 0.000 1.040 237 V HN 1.111 nan 8.190 nan 0.000 0.434 238 N N 0.882 119.586 118.700 0.008 0.000 2.571 238 N HA 0.402 5.136 4.740 -0.010 0.000 0.273 238 N C -0.007 175.343 175.510 -0.268 0.000 1.340 238 N CA -0.367 52.623 53.050 -0.099 0.000 0.789 238 N CB 1.011 39.455 38.487 -0.072 0.000 1.514 238 N HN 0.724 nan 8.380 nan 0.000 0.499 239 N N -0.984 117.375 118.700 -0.569 0.000 2.434 239 N HA 0.018 4.752 4.740 -0.010 0.000 0.196 239 N C -0.472 174.874 175.510 -0.273 0.000 1.183 239 N CA -0.042 52.658 53.050 -0.582 0.000 0.849 239 N CB -0.284 37.536 38.487 -1.111 0.000 0.992 239 N HN 0.437 nan 8.380 nan 0.000 0.460 240 S N -0.435 115.151 115.700 -0.189 0.000 2.605 240 S HA 0.127 4.591 4.470 -0.010 0.000 0.217 240 S C 0.171 174.721 174.600 -0.082 0.000 0.958 240 S CA -0.173 57.963 58.200 -0.107 0.000 0.919 240 S CB -0.057 63.094 63.200 -0.081 0.000 0.780 240 S HN 0.396 nan 8.310 nan 0.000 0.507 241 S N 0.305 115.949 115.700 -0.093 0.000 3.244 241 S HA -0.115 4.349 4.470 -0.010 0.000 0.279 241 S C -0.013 174.548 174.600 -0.065 0.000 1.293 241 S CA 0.136 58.298 58.200 -0.063 0.000 0.990 241 S CB -1.748 61.429 63.200 -0.039 0.000 1.202 241 S HN 0.500 nan 8.310 nan 0.000 0.666 242 L N 2.321 123.496 121.223 -0.080 0.000 2.326 242 L HA 0.496 4.830 4.340 -0.010 0.000 0.278 242 L C 0.381 177.192 176.870 -0.099 0.000 1.092 242 L CA -0.200 54.576 54.840 -0.106 0.000 0.810 242 L CB 0.514 42.507 42.059 -0.111 0.000 1.153 242 L HN 0.231 nan 8.230 nan 0.000 0.439 243 I N 2.495 122.982 120.570 -0.139 0.000 2.389 243 I HA 0.409 4.573 4.170 -0.010 0.000 0.288 243 I C 0.422 176.444 176.117 -0.159 0.000 0.999 243 I CA -0.160 61.078 61.300 -0.103 0.000 1.129 243 I CB 1.621 39.574 38.000 -0.078 0.000 1.288 243 I HN 0.596 nan 8.210 nan 0.000 0.444 244 G N 6.879 115.624 108.800 -0.092 0.000 2.416 244 G HA2 0.756 4.710 3.960 -0.010 0.000 0.329 244 G HA3 0.756 4.710 3.960 -0.010 0.000 0.329 244 G C -1.030 174.004 174.900 0.222 0.000 1.173 244 G CA -0.450 44.646 45.100 -0.008 0.000 0.929 244 G HN 0.461 nan 8.290 nan 0.000 0.475 245 L N 1.041 122.497 121.223 0.388 0.000 2.401 245 L HA 0.831 5.165 4.340 -0.010 0.000 0.266 245 L C 0.311 177.403 176.870 0.370 0.000 0.991 245 L CA -0.823 54.198 54.840 0.302 0.000 0.818 245 L CB 2.781 45.006 42.059 0.278 0.000 1.321 245 L HN 0.726 nan 8.230 nan 0.000 0.413 246 G N 0.847 109.653 108.800 0.011 0.000 2.731 246 G HA2 0.552 4.506 3.960 -0.010 0.000 0.298 246 G HA3 0.552 4.506 3.960 -0.010 0.000 0.298 246 G C -2.533 172.375 174.900 0.013 0.000 1.424 246 G CA -0.294 44.761 45.100 -0.075 0.000 1.029 246 G HN 0.330 nan 8.290 nan 0.000 0.518 247 Y N 1.092 121.427 120.300 0.057 0.000 2.373 247 Y HA 0.641 5.185 4.550 -0.010 0.000 0.336 247 Y C -0.173 175.752 175.900 0.042 0.000 0.979 247 Y CA -0.388 57.796 58.100 0.139 0.000 1.080 247 Y CB 2.525 41.121 38.460 0.227 0.000 1.190 247 Y HN 0.521 nan 8.280 nan 0.000 0.446 248 T N 5.222 119.628 114.554 -0.247 0.000 2.824 248 T HA 0.368 4.712 4.350 -0.010 0.000 0.282 248 T C -1.338 173.289 174.700 -0.122 0.000 0.993 248 T CA -0.671 61.354 62.100 -0.124 0.000 0.967 248 T CB 1.381 70.154 68.868 -0.158 0.000 0.960 248 T HN 0.479 nan 8.240 nan 0.000 0.441 249 Q N 2.142 121.958 119.800 0.026 0.000 2.292 249 Q HA 0.421 4.755 4.340 -0.010 0.000 0.270 249 Q C -0.928 175.084 176.000 0.021 0.000 1.024 249 Q CA -0.483 55.360 55.803 0.066 0.000 0.768 249 Q CB 1.136 29.984 28.738 0.182 0.000 1.250 249 Q HN 0.623 nan 8.270 nan 0.000 0.447 250 T N 5.532 120.082 114.554 -0.007 0.000 2.751 250 T HA 0.182 4.527 4.350 -0.010 0.000 0.290 250 T C 1.017 175.713 174.700 -0.006 0.000 0.919 250 T CA 0.016 62.102 62.100 -0.023 0.000 1.136 250 T CB 0.165 69.008 68.868 -0.042 0.000 0.875 250 T HN 0.637 nan 8.240 nan 0.000 0.532 251 L N 1.347 122.567 121.223 -0.006 0.000 2.249 251 L HA 0.266 4.600 4.340 -0.010 0.000 0.207 251 L C 1.117 177.980 176.870 -0.011 0.000 1.090 251 L CA 0.710 55.553 54.840 0.005 0.000 0.802 251 L CB -0.132 41.938 42.059 0.018 0.000 0.947 251 L HN 0.364 nan 8.230 nan 0.000 0.453 252 K N -0.968 119.410 120.400 -0.037 0.000 2.551 252 K HA 0.407 4.721 4.320 -0.010 0.000 0.269 252 K C -2.712 173.832 176.600 -0.093 0.000 0.949 252 K CA -2.118 54.137 56.287 -0.053 0.000 0.849 252 K CB 1.395 33.867 32.500 -0.048 0.000 1.411 252 K HN -0.418 nan 8.250 nan 0.000 0.432 253 P HA -0.061 nan 4.420 nan 0.000 0.259 253 P C 0.722 177.908 177.300 -0.190 0.000 1.163 253 P CA 1.534 64.567 63.100 -0.113 0.000 0.760 253 P CB 0.166 31.814 31.700 -0.087 0.000 0.762 254 G N 2.602 111.276 108.800 -0.210 0.000 2.176 254 G HA2 -0.246 3.708 3.960 -0.010 0.000 0.253 254 G HA3 -0.246 3.708 3.960 -0.010 0.000 0.253 254 G C 0.038 174.683 174.900 -0.425 0.000 0.979 254 G CA -0.208 44.694 45.100 -0.330 0.000 0.641 254 G HN 0.513 nan 8.290 nan 0.000 0.530 255 I N 0.676 121.077 120.570 -0.282 0.000 2.468 255 I HA 0.430 4.594 4.170 -0.010 0.000 0.284 255 I C -0.305 175.761 176.117 -0.084 0.000 1.038 255 I CA -0.636 60.547 61.300 -0.196 0.000 1.083 255 I CB 1.908 39.813 38.000 -0.158 0.000 1.223 255 I HN -0.070 nan 8.210 nan 0.000 0.443 256 K N 5.941 126.313 120.400 -0.047 0.000 2.324 256 K HA 0.695 5.009 4.320 -0.010 0.000 0.253 256 K C -1.431 175.174 176.600 0.009 0.000 0.932 256 K CA -0.944 55.329 56.287 -0.024 0.000 0.799 256 K CB 3.076 35.551 32.500 -0.041 0.000 1.154 256 K HN 0.297 nan 8.250 nan 0.000 0.425 257 L N 1.748 122.985 121.223 0.024 0.000 2.349 257 L HA 0.418 4.753 4.340 -0.010 0.000 0.278 257 L C -0.777 176.123 176.870 0.050 0.000 0.996 257 L CA 0.060 54.927 54.840 0.045 0.000 0.825 257 L CB 1.920 44.015 42.059 0.061 0.000 1.243 257 L HN 0.687 nan 8.230 nan 0.000 0.412 258 T N 5.789 120.367 114.554 0.040 0.000 2.807 258 T HA 0.670 5.014 4.350 -0.010 0.000 0.279 258 T C -0.730 174.012 174.700 0.070 0.000 0.993 258 T CA -0.554 61.569 62.100 0.039 0.000 0.970 258 T CB 0.551 69.403 68.868 -0.027 0.000 0.950 258 T HN 0.568 nan 8.240 nan 0.000 0.441 259 L N 4.185 125.477 121.223 0.116 0.000 2.334 259 L HA 0.761 5.095 4.340 -0.010 0.000 0.276 259 L C 0.010 176.980 176.870 0.167 0.000 1.014 259 L CA -0.966 53.957 54.840 0.138 0.000 0.815 259 L CB 2.147 44.297 42.059 0.152 0.000 1.268 259 L HN 0.907 nan 8.230 nan 0.000 0.428 260 S N 1.157 116.977 115.700 0.200 0.000 2.546 260 S HA 0.890 5.354 4.470 -0.010 0.000 0.274 260 S C -0.918 173.935 174.600 0.422 0.000 1.121 260 S CA -0.812 57.581 58.200 0.322 0.000 0.887 260 S CB 2.287 65.638 63.200 0.252 0.000 1.094 260 S HN 0.749 nan 8.310 nan 0.000 0.474 261 A N 1.601 124.693 122.820 0.453 0.000 2.356 261 A HA 0.792 5.106 4.320 -0.010 0.000 0.310 261 A C -1.223 176.304 177.584 -0.095 0.000 1.075 261 A CA -0.694 51.473 52.037 0.216 0.000 0.746 261 A CB 1.263 20.339 19.000 0.126 0.000 1.221 261 A HN 1.063 nan 8.150 nan 0.000 0.443 262 L N 3.186 124.079 121.223 -0.550 0.000 2.296 262 L HA 0.748 5.083 4.340 -0.010 0.000 0.286 262 L C -1.202 175.331 176.870 -0.563 0.000 1.023 262 L CA -0.221 54.082 54.840 -0.895 0.000 0.812 262 L CB 0.930 42.156 42.059 -1.387 0.000 1.223 262 L HN 0.597 nan 8.230 nan 0.000 0.421 263 L N 4.077 124.958 121.223 -0.570 0.000 2.362 263 L HA 0.527 4.862 4.340 -0.010 0.000 0.275 263 L C -0.959 175.603 176.870 -0.515 0.000 0.998 263 L CA -0.804 53.505 54.840 -0.886 0.000 0.820 263 L CB 1.822 43.523 42.059 -0.597 0.000 1.270 263 L HN 0.490 nan 8.230 nan 0.000 0.415 264 D N 1.844 122.039 120.400 -0.342 0.000 2.280 264 D HA 0.431 5.065 4.640 -0.010 0.000 0.243 264 D C 0.312 176.649 176.300 0.061 0.000 1.129 264 D CA 0.162 54.167 54.000 0.008 0.000 0.848 264 D CB 1.820 42.711 40.800 0.152 0.000 1.107 264 D HN 0.633 nan 8.370 nan 0.000 0.471 265 G N 1.542 110.345 108.800 0.004 0.000 2.476 265 G HA2 0.164 4.118 3.960 -0.010 0.000 0.269 265 G HA3 0.164 4.118 3.960 -0.010 0.000 0.269 265 G C 0.825 175.740 174.900 0.025 0.000 1.195 265 G CA -0.662 44.450 45.100 0.021 0.000 0.843 265 G HN 0.425 nan 8.290 nan 0.000 0.545 266 K N 0.907 121.323 120.400 0.027 0.000 2.505 266 K HA 0.019 4.333 4.320 -0.010 0.000 0.192 266 K C -0.046 176.583 176.600 0.050 0.000 1.025 266 K CA -0.160 56.146 56.287 0.031 0.000 1.086 266 K CB 0.210 32.722 32.500 0.021 0.000 0.840 266 K HN 0.235 nan 8.250 nan 0.000 0.514 267 N N 1.891 120.635 118.700 0.073 0.000 3.254 267 N HA 0.071 4.805 4.740 -0.010 0.000 0.308 267 N C -1.117 174.507 175.510 0.190 0.000 1.281 267 N CA 0.016 53.112 53.050 0.076 0.000 1.212 267 N CB 0.580 39.080 38.487 0.022 0.000 1.478 267 N HN -0.072 nan 8.380 nan 0.000 0.548 268 V N 1.353 121.370 119.914 0.170 0.000 2.419 268 V HA 0.231 4.345 4.120 -0.010 0.000 0.287 268 V C -0.260 175.905 176.094 0.118 0.000 1.017 268 V CA -1.033 61.401 62.300 0.223 0.000 0.844 268 V CB 1.396 33.288 31.823 0.115 0.000 1.011 268 V HN 0.303 nan 8.190 nan 0.000 0.429 269 N N 3.214 121.981 118.700 0.112 0.000 2.422 269 N HA 0.573 5.307 4.740 -0.010 0.000 0.264 269 N C 0.490 176.011 175.510 0.018 0.000 1.063 269 N CA 0.336 53.458 53.050 0.121 0.000 0.959 269 N CB 2.522 41.075 38.487 0.109 0.000 1.087 269 N HN 0.765 nan 8.380 nan 0.000 0.483 270 A N 2.125 124.912 122.820 -0.055 0.000 1.865 270 A HA 0.409 4.724 4.320 -0.010 0.000 0.204 270 A C 0.891 178.396 177.584 -0.131 0.000 1.791 270 A CA 0.491 52.488 52.037 -0.066 0.000 1.067 270 A CB -0.346 18.636 19.000 -0.031 0.000 1.069 270 A HN 0.570 nan 8.150 nan 0.000 0.556 271 G N -0.586 108.077 108.800 -0.228 0.000 2.642 271 G HA2 0.470 4.424 3.960 -0.010 0.000 0.291 271 G HA3 0.470 4.424 3.960 -0.010 0.000 0.291 271 G C 0.351 174.994 174.900 -0.430 0.000 1.345 271 G CA -0.173 44.775 45.100 -0.253 0.000 1.043 271 G HN 0.827 nan 8.290 nan 0.000 0.528 272 G N -0.734 107.906 108.800 -0.268 0.000 2.365 272 G HA2 0.458 4.412 3.960 -0.010 0.000 0.249 272 G HA3 0.458 4.412 3.960 -0.010 0.000 0.249 272 G C -0.704 174.086 174.900 -0.182 0.000 1.288 272 G CA -0.019 44.968 45.100 -0.188 0.000 0.887 272 G HN 0.464 nan 8.290 nan 0.000 0.524 273 H N 1.124 120.185 119.070 -0.015 0.000 2.600 273 H HA 0.337 4.887 4.556 -0.010 0.000 0.357 273 H C -0.234 175.079 175.328 -0.024 0.000 1.106 273 H CA -1.012 55.015 56.048 -0.034 0.000 1.193 273 H CB 1.985 31.727 29.762 -0.033 0.000 1.594 273 H HN 0.370 nan 8.280 nan 0.000 0.526 274 K N 2.864 123.310 120.400 0.076 0.000 2.378 274 K HA 0.222 4.537 4.320 -0.010 0.000 0.288 274 K C -0.100 176.557 176.600 0.094 0.000 1.057 274 K CA 0.015 56.333 56.287 0.052 0.000 0.971 274 K CB 0.137 32.635 32.500 -0.005 0.000 0.975 274 K HN 0.358 nan 8.250 nan 0.000 0.475 275 L N 1.701 123.012 121.223 0.147 0.000 2.358 275 L HA 0.691 5.025 4.340 -0.010 0.000 0.268 275 L C 0.673 177.676 176.870 0.221 0.000 1.032 275 L CA -0.769 54.183 54.840 0.187 0.000 0.805 275 L CB 1.821 43.962 42.059 0.135 0.000 1.253 275 L HN 0.708 nan 8.230 nan 0.000 0.452 276 G N 1.052 109.985 108.800 0.221 0.000 2.690 276 G HA2 0.654 4.608 3.960 -0.010 0.000 0.293 276 G HA3 0.654 4.608 3.960 -0.010 0.000 0.293 276 G C -2.205 172.765 174.900 0.117 0.000 1.399 276 G CA -0.427 44.769 45.100 0.160 0.000 0.890 276 G HN 0.454 nan 8.290 nan 0.000 0.485 277 L N 0.804 122.077 121.223 0.083 0.000 2.470 277 L HA 0.795 5.129 4.340 -0.010 0.000 0.268 277 L C -0.001 176.900 176.870 0.051 0.000 0.964 277 L CA -0.536 54.345 54.840 0.069 0.000 0.839 277 L CB 2.117 44.218 42.059 0.069 0.000 1.276 277 L HN 0.850 nan 8.230 nan 0.000 0.403 278 G N 4.128 112.953 108.800 0.042 0.000 2.566 278 G HA2 0.639 4.593 3.960 -0.010 0.000 0.311 278 G HA3 0.639 4.593 3.960 -0.010 0.000 0.311 278 G C -2.229 172.695 174.900 0.041 0.000 1.322 278 G CA -0.434 44.685 45.100 0.033 0.000 0.969 278 G HN 0.381 nan 8.290 nan 0.000 0.490 279 L N 0.997 122.251 121.223 0.052 0.000 2.381 279 L HA 0.613 4.947 4.340 -0.010 0.000 0.274 279 L C -0.424 176.494 176.870 0.081 0.000 0.988 279 L CA -0.756 54.125 54.840 0.067 0.000 0.824 279 L CB 2.044 44.153 42.059 0.083 0.000 1.263 279 L HN 0.630 nan 8.230 nan 0.000 0.410 280 E N 4.375 124.620 120.200 0.074 0.000 2.210 280 E HA 0.328 4.672 4.350 -0.010 0.000 0.266 280 E C -1.957 174.712 176.600 0.114 0.000 0.883 280 E CA -0.618 55.832 56.400 0.083 0.000 0.761 280 E CB 1.461 31.178 29.700 0.028 0.000 1.156 280 E HN 0.529 nan 8.360 nan 0.000 0.412 281 F N 3.718 123.666 119.950 -0.003 0.000 2.477 281 F HA 0.299 4.820 4.527 -0.010 0.000 0.335 281 F C -0.712 175.068 175.800 -0.033 0.000 1.130 281 F CA -0.613 57.382 58.000 -0.008 0.000 0.948 281 F CB 1.671 40.678 39.000 0.012 0.000 1.154 281 F HN 0.425 nan 8.300 nan 0.000 0.439 282 Q N 5.251 124.966 119.800 -0.142 0.000 2.331 282 Q HA 0.805 5.139 4.340 -0.010 0.000 0.267 282 Q C -1.672 174.265 176.000 -0.105 0.000 1.006 282 Q CA -0.481 55.279 55.803 -0.073 0.000 0.818 282 Q CB 1.929 30.601 28.738 -0.109 0.000 1.276 282 Q HN 0.827 nan 8.270 nan 0.000 0.450 283 A N 0.000 122.825 122.820 0.008 0.000 2.254 283 A HA 0.000 4.314 4.320 -0.010 0.000 0.244 283 A CA 0.000 52.068 52.037 0.051 0.000 0.836 283 A CB 0.000 19.154 19.000 0.256 0.000 0.831 283 A HN 0.000 nan 8.150 nan 0.000 0.486