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 2egz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLIAVPLDDT NFSENLKKAK EKGADIVELR VDQFSDTSLN YVKEKLEEVH DATA SEQUENCE SQGLKTILTI RSPEEGGREV KNREELFEEL SPLSDYTDIE LSSRGLLVKL DATA SEQUENCE YNITKEAGKK LIISYHNFEL TPPNWIIREV LREGYRYGGI PKIAVKANSY DATA SEQUENCE EDVARLLCIS RQVEGEKILI SMGDYGKISR LAGYVFGSVI TYCSLEXXXA DATA SEQUENCE PGQIPLEEMV ELRKKFYRL 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 0.000 176.109 176.300 -0.318 0.000 1.140 1 M CA 0.000 54.883 55.300 -0.695 0.000 0.988 1 M CB 0.000 32.338 32.600 -0.437 0.000 1.302 2 L N 1.759 122.873 121.223 -0.181 0.000 2.399 2 L HA 0.635 4.974 4.340 -0.002 0.000 0.266 2 L C -0.354 176.424 176.870 -0.154 0.000 1.114 2 L CA -0.768 53.995 54.840 -0.129 0.000 0.804 2 L CB 1.257 43.266 42.059 -0.083 0.000 1.146 2 L HN 0.623 nan 8.230 nan 0.000 0.451 3 I N 1.710 122.200 120.570 -0.134 0.000 2.362 3 I HA 0.496 4.665 4.170 -0.002 0.000 0.289 3 I C -0.063 175.942 176.117 -0.186 0.000 0.994 3 I CA -0.265 60.947 61.300 -0.146 0.000 1.158 3 I CB 1.813 39.766 38.000 -0.079 0.000 1.315 3 I HN 0.610 nan 8.210 nan 0.000 0.451 4 A N 6.232 128.866 122.820 -0.310 0.000 2.340 4 A HA 0.864 5.183 4.320 -0.002 0.000 0.331 4 A C -0.892 176.591 177.584 -0.168 0.000 1.140 4 A CA -0.535 51.314 52.037 -0.314 0.000 0.801 4 A CB 1.608 20.233 19.000 -0.625 0.000 1.234 4 A HN 0.432 nan 8.150 nan 0.000 0.469 5 V N 4.014 123.890 119.914 -0.062 0.000 2.443 5 V HA 0.446 4.565 4.120 -0.002 0.000 0.293 5 V C -2.382 173.752 176.094 0.066 0.000 1.021 5 V CA -1.438 60.871 62.300 0.014 0.000 0.848 5 V CB 1.885 33.702 31.823 -0.010 0.000 0.998 5 V HN 0.852 nan 8.190 nan 0.000 0.424 6 P HA 0.489 nan 4.420 nan 0.000 0.279 6 P C -1.243 176.135 177.300 0.130 0.000 1.239 6 P CA -0.244 62.948 63.100 0.154 0.000 0.789 6 P CB 1.649 33.457 31.700 0.181 0.000 0.933 7 L N 2.189 123.520 121.223 0.180 0.000 2.409 7 L HA 0.392 4.731 4.340 -0.002 0.000 0.262 7 L C 0.446 177.534 176.870 0.364 0.000 0.992 7 L CA -0.915 54.047 54.840 0.204 0.000 0.817 7 L CB 2.155 44.295 42.059 0.136 0.000 1.350 7 L HN 0.375 nan 8.230 nan 0.000 0.411 8 D N -0.939 119.645 120.400 0.305 0.000 2.530 8 D HA 0.145 4.784 4.640 -0.002 0.000 0.282 8 D C 0.285 176.655 176.300 0.117 0.000 1.204 8 D CA -0.410 53.815 54.000 0.376 0.000 1.093 8 D CB 0.393 41.323 40.800 0.218 0.000 1.154 8 D HN 0.583 nan 8.370 nan 0.000 0.593 9 D N -1.947 118.224 120.400 -0.381 0.000 2.340 9 D HA -0.009 4.630 4.640 -0.002 0.000 0.220 9 D C -0.104 176.128 176.300 -0.113 0.000 1.039 9 D CA -0.056 53.601 54.000 -0.571 0.000 0.866 9 D CB -0.939 39.291 40.800 -0.949 0.000 0.913 9 D HN 0.210 nan 8.370 nan 0.000 0.523 10 T N 2.264 116.807 114.554 -0.017 0.000 2.799 10 T HA 0.044 4.393 4.350 -0.002 0.000 0.296 10 T C 0.459 175.183 174.700 0.040 0.000 0.947 10 T CA -0.409 61.700 62.100 0.015 0.000 1.141 10 T CB 0.213 69.090 68.868 0.016 0.000 0.891 10 T HN 0.119 nan 8.240 nan 0.000 0.533 11 N N 1.437 120.160 118.700 0.038 0.000 2.716 11 N HA -0.203 4.536 4.740 -0.002 0.000 0.250 11 N C 0.549 176.083 175.510 0.039 0.000 1.033 11 N CA 0.274 53.343 53.050 0.032 0.000 0.727 11 N CB -1.254 37.236 38.487 0.005 0.000 0.950 11 N HN 0.656 nan 8.380 nan 0.000 0.541 12 F N 1.566 121.469 119.950 -0.078 0.000 2.027 12 F HA -0.284 4.242 4.527 -0.002 0.000 0.297 12 F C 2.372 178.139 175.800 -0.055 0.000 1.129 12 F CA 2.372 60.322 58.000 -0.084 0.000 1.195 12 F CB -0.419 38.492 39.000 -0.147 0.000 0.960 12 F HN 0.195 nan 8.300 nan 0.000 0.485 13 S N -0.081 115.686 115.700 0.110 0.000 2.365 13 S HA -0.265 4.204 4.470 -0.002 0.000 0.225 13 S C 1.713 176.273 174.600 -0.068 0.000 1.039 13 S CA 1.763 59.977 58.200 0.022 0.000 1.033 13 S CB -0.483 62.755 63.200 0.064 0.000 0.887 13 S HN 0.409 nan 8.310 nan 0.000 0.447 14 E N 1.422 121.592 120.200 -0.050 0.000 2.072 14 E HA -0.035 4.314 4.350 -0.002 0.000 0.191 14 E C 1.810 178.352 176.600 -0.096 0.000 0.985 14 E CA 0.974 57.341 56.400 -0.056 0.000 0.801 14 E CB -0.460 29.221 29.700 -0.032 0.000 0.750 14 E HN 0.576 nan 8.360 nan 0.000 0.452 15 N N -0.153 118.461 118.700 -0.142 0.000 2.142 15 N HA -0.131 4.607 4.740 -0.002 0.000 0.186 15 N C 1.661 177.033 175.510 -0.230 0.000 1.023 15 N CA 0.604 53.549 53.050 -0.174 0.000 0.852 15 N CB -0.090 38.278 38.487 -0.198 0.000 0.998 15 N HN 0.030 nan 8.380 nan 0.000 0.424 16 L N 2.284 123.292 121.223 -0.358 0.000 2.042 16 L HA -0.170 4.169 4.340 -0.002 0.000 0.210 16 L C 2.143 178.916 176.870 -0.162 0.000 1.076 16 L CA 1.779 56.421 54.840 -0.330 0.000 0.749 16 L CB -0.598 41.214 42.059 -0.411 0.000 0.893 16 L HN 0.033 nan 8.230 nan 0.000 0.432 17 K N -0.370 119.957 120.400 -0.120 0.000 2.063 17 K HA -0.236 4.083 4.320 -0.002 0.000 0.208 17 K C 2.119 178.683 176.600 -0.060 0.000 1.048 17 K CA 1.835 58.082 56.287 -0.068 0.000 0.928 17 K CB -0.087 32.383 32.500 -0.048 0.000 0.713 17 K HN 0.391 nan 8.250 nan 0.000 0.442 18 K N -0.031 120.328 120.400 -0.068 0.000 2.057 18 K HA -0.091 4.228 4.320 -0.002 0.000 0.206 18 K C 2.225 178.794 176.600 -0.052 0.000 1.050 18 K CA 1.094 57.350 56.287 -0.052 0.000 0.935 18 K CB -0.150 32.320 32.500 -0.050 0.000 0.715 18 K HN 0.209 nan 8.250 nan 0.000 0.439 19 A N 2.272 125.048 122.820 -0.073 0.000 1.883 19 A HA -0.243 4.076 4.320 -0.002 0.000 0.217 19 A C 2.113 179.670 177.584 -0.046 0.000 1.186 19 A CA 1.841 53.840 52.037 -0.064 0.000 0.624 19 A CB -0.431 18.514 19.000 -0.091 0.000 0.822 19 A HN 0.264 nan 8.150 nan 0.000 0.444 20 K N -0.107 120.264 120.400 -0.047 0.000 2.002 20 K HA -0.187 4.132 4.320 -0.002 0.000 0.209 20 K C 1.845 178.433 176.600 -0.020 0.000 1.048 20 K CA 1.710 57.980 56.287 -0.028 0.000 0.930 20 K CB -0.258 32.227 32.500 -0.024 0.000 0.714 20 K HN 0.613 nan 8.250 nan 0.000 0.438 21 E N 0.195 120.381 120.200 -0.022 0.000 2.204 21 E HA -0.134 4.215 4.350 -0.002 0.000 0.195 21 E C 1.827 178.419 176.600 -0.014 0.000 0.990 21 E CA 0.761 57.151 56.400 -0.016 0.000 0.821 21 E CB 0.160 29.850 29.700 -0.017 0.000 0.750 21 E HN 0.207 nan 8.360 nan 0.000 0.477 22 K N -0.576 119.813 120.400 -0.017 0.000 2.305 22 K HA 0.025 4.344 4.320 -0.002 0.000 0.199 22 K C 1.299 177.893 176.600 -0.010 0.000 1.047 22 K CA 0.885 57.164 56.287 -0.013 0.000 0.976 22 K CB 0.756 33.248 32.500 -0.015 0.000 0.765 22 K HN 0.288 nan 8.250 nan 0.000 0.474 23 G N 0.692 109.485 108.800 -0.013 0.000 2.148 23 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.157 23 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.157 23 G C 0.155 175.045 174.900 -0.016 0.000 1.012 23 G CA -0.052 45.042 45.100 -0.010 0.000 0.677 23 G HN 0.458 nan 8.290 nan 0.000 0.506 24 A N -0.078 122.728 122.820 -0.023 0.000 2.445 24 A HA 0.588 4.907 4.320 -0.002 0.000 0.242 24 A C 1.088 178.657 177.584 -0.025 0.000 1.075 24 A CA 0.776 52.794 52.037 -0.032 0.000 0.777 24 A CB 0.400 19.376 19.000 -0.039 0.000 1.013 24 A HN 0.187 nan 8.150 nan 0.000 0.493 25 D N 0.398 120.777 120.400 -0.034 0.000 2.323 25 D HA 0.189 4.828 4.640 -0.002 0.000 0.218 25 D C 0.161 176.463 176.300 0.003 0.000 0.973 25 D CA 1.165 55.157 54.000 -0.013 0.000 0.890 25 D CB 0.288 41.075 40.800 -0.023 0.000 1.011 25 D HN 0.533 nan 8.370 nan 0.000 0.499 26 I N 0.617 121.168 120.570 -0.032 0.000 2.730 26 I HA 0.244 4.413 4.170 -0.002 0.000 0.298 26 I C -0.831 175.267 176.117 -0.033 0.000 1.089 26 I CA -0.917 60.371 61.300 -0.020 0.000 1.041 26 I CB 3.371 41.324 38.000 -0.078 0.000 1.235 26 I HN -0.399 nan 8.210 nan 0.000 0.423 27 V N 3.780 123.697 119.914 0.006 0.000 2.409 27 V HA 0.278 4.397 4.120 -0.002 0.000 0.291 27 V C -0.244 175.891 176.094 0.069 0.000 1.020 27 V CA -0.563 61.751 62.300 0.023 0.000 0.848 27 V CB 1.686 33.524 31.823 0.025 0.000 0.990 27 V HN 0.733 nan 8.190 nan 0.000 0.430 28 E N 5.464 125.719 120.200 0.091 0.000 2.115 28 E HA 0.396 4.745 4.350 -0.002 0.000 0.282 28 E C -1.006 175.691 176.600 0.162 0.000 0.987 28 E CA -0.611 55.867 56.400 0.130 0.000 0.797 28 E CB 0.983 30.795 29.700 0.186 0.000 1.086 28 E HN 0.626 nan 8.360 nan 0.000 0.397 29 L N 5.446 126.754 121.223 0.142 0.000 2.325 29 L HA 0.255 4.594 4.340 -0.002 0.000 0.284 29 L C 0.627 177.487 176.870 -0.017 0.000 1.089 29 L CA -0.445 54.477 54.840 0.136 0.000 0.836 29 L CB 0.356 42.441 42.059 0.044 0.000 1.184 29 L HN 0.363 nan 8.230 nan 0.000 0.444 30 R N 3.457 123.992 120.500 0.057 0.000 3.701 30 R HA 0.094 4.433 4.340 -0.002 0.000 0.210 30 R C 1.057 177.202 176.300 -0.258 0.000 1.598 30 R CA -0.179 55.908 56.100 -0.022 0.000 1.427 30 R CB 0.211 30.567 30.300 0.094 0.000 1.339 30 R HN 0.507 nan 8.270 nan 0.000 0.720 31 V N 1.239 120.788 119.914 -0.609 0.000 2.453 31 V HA -0.288 3.831 4.120 -0.002 0.000 0.252 31 V C 2.006 177.875 176.094 -0.375 0.000 1.068 31 V CA 2.292 64.010 62.300 -0.971 0.000 1.070 31 V CB -0.381 31.032 31.823 -0.684 0.000 0.664 31 V HN 0.600 nan 8.190 nan 0.000 0.461 32 D N -0.647 119.639 120.400 -0.189 0.000 2.309 32 D HA -0.212 4.427 4.640 -0.002 0.000 0.212 32 D C 1.653 177.958 176.300 0.008 0.000 0.968 32 D CA 0.778 54.731 54.000 -0.078 0.000 0.882 32 D CB -0.172 40.588 40.800 -0.066 0.000 0.918 32 D HN 0.410 nan 8.370 nan 0.000 0.503 33 Q N -0.544 119.302 119.800 0.077 0.000 2.319 33 Q HA 0.132 4.471 4.340 -0.002 0.000 0.202 33 Q C -0.087 176.115 176.000 0.336 0.000 0.896 33 Q CA -0.160 55.746 55.803 0.172 0.000 0.942 33 Q CB 0.079 28.921 28.738 0.174 0.000 1.083 33 Q HN 0.237 nan 8.270 nan 0.000 0.510 34 F N 0.181 120.148 119.950 0.028 0.000 2.380 34 F HA 0.126 4.652 4.527 -0.001 0.000 0.325 34 F C 1.753 177.561 175.800 0.013 0.000 1.136 34 F CA -0.706 57.328 58.000 0.057 0.000 1.171 34 F CB 0.939 39.994 39.000 0.091 0.000 1.230 34 F HN -0.179 nan 8.300 nan 0.000 0.554 35 S N -0.770 115.008 115.700 0.130 0.000 2.439 35 S HA -0.040 4.429 4.470 -0.002 0.000 0.224 35 S C 0.070 174.638 174.600 -0.053 0.000 1.029 35 S CA 0.377 58.580 58.200 0.004 0.000 0.946 35 S CB -0.035 63.125 63.200 -0.065 0.000 0.797 35 S HN 0.571 nan 8.310 nan 0.000 0.504 36 D N 1.341 121.677 120.400 -0.107 0.000 2.492 36 D HA 0.269 4.908 4.640 -0.002 0.000 0.248 36 D C -0.073 176.292 176.300 0.108 0.000 1.101 36 D CA -0.100 53.780 54.000 -0.200 0.000 0.840 36 D CB 1.752 42.100 40.800 -0.753 0.000 1.209 36 D HN 0.157 nan 8.370 nan 0.000 0.524 37 T N -0.422 114.178 114.554 0.077 0.000 3.174 37 T HA 0.171 4.520 4.350 -0.002 0.000 0.269 37 T C 0.702 175.436 174.700 0.057 0.000 1.017 37 T CA -0.464 61.695 62.100 0.098 0.000 0.899 37 T CB -0.310 68.557 68.868 -0.001 0.000 1.077 37 T HN 0.247 nan 8.240 nan 0.000 0.552 38 S N 1.286 117.027 115.700 0.067 0.000 2.568 38 S HA 0.225 4.694 4.470 -0.002 0.000 0.282 38 S C 1.339 175.980 174.600 0.068 0.000 1.338 38 S CA -0.807 57.420 58.200 0.046 0.000 1.045 38 S CB 0.746 63.967 63.200 0.035 0.000 0.873 38 S HN 0.222 nan 8.310 nan 0.000 0.516 39 L N 2.063 123.304 121.223 0.029 0.000 2.051 39 L HA -0.172 4.167 4.340 -0.002 0.000 0.214 39 L C 1.888 178.781 176.870 0.039 0.000 1.076 39 L CA 2.007 56.860 54.840 0.021 0.000 0.758 39 L CB -1.246 40.819 42.059 0.010 0.000 0.890 39 L HN 0.761 nan 8.230 nan 0.000 0.433 40 N N -1.698 117.035 118.700 0.056 0.000 2.171 40 N HA -0.208 4.531 4.740 -0.002 0.000 0.184 40 N C 1.831 177.389 175.510 0.082 0.000 1.021 40 N CA 1.514 54.599 53.050 0.057 0.000 0.854 40 N CB -0.634 37.887 38.487 0.055 0.000 0.994 40 N HN 0.501 nan 8.380 nan 0.000 0.426 41 Y N 1.789 122.081 120.300 -0.013 0.000 2.181 41 Y HA -0.131 4.418 4.550 -0.002 0.000 0.288 41 Y C 2.144 178.039 175.900 -0.009 0.000 1.146 41 Y CA 1.126 59.214 58.100 -0.020 0.000 1.164 41 Y CB -0.268 38.189 38.460 -0.006 0.000 0.982 41 Y HN -0.196 nan 8.280 nan 0.000 0.515 42 V N 0.454 120.415 119.914 0.078 0.000 2.379 42 V HA -0.238 3.881 4.120 -0.002 0.000 0.245 42 V C 2.361 178.413 176.094 -0.070 0.000 1.044 42 V CA 2.068 64.369 62.300 0.001 0.000 1.036 42 V CB -0.655 31.171 31.823 0.005 0.000 0.664 42 V HN 0.281 nan 8.190 nan 0.000 0.453 43 K N 0.313 120.692 120.400 -0.035 0.000 2.063 43 K HA -0.273 4.046 4.320 -0.002 0.000 0.208 43 K C 2.218 178.788 176.600 -0.050 0.000 1.048 43 K CA 2.059 58.331 56.287 -0.026 0.000 0.928 43 K CB -0.130 32.371 32.500 0.001 0.000 0.713 43 K HN 0.559 nan 8.250 nan 0.000 0.442 44 E N 0.175 120.324 120.200 -0.085 0.000 2.110 44 E HA -0.184 4.165 4.350 -0.002 0.000 0.193 44 E C 1.695 178.200 176.600 -0.160 0.000 0.988 44 E CA 1.010 57.348 56.400 -0.103 0.000 0.804 44 E CB 0.243 29.870 29.700 -0.121 0.000 0.745 44 E HN 0.152 nan 8.360 nan 0.000 0.458 45 K N 0.441 120.661 120.400 -0.300 0.000 2.057 45 K HA -0.145 4.174 4.320 -0.002 0.000 0.206 45 K C 2.216 178.729 176.600 -0.146 0.000 1.050 45 K CA 0.517 56.533 56.287 -0.452 0.000 0.935 45 K CB -0.497 31.533 32.500 -0.784 0.000 0.715 45 K HN 0.178 nan 8.250 nan 0.000 0.439 46 L N 2.158 123.318 121.223 -0.105 0.000 2.046 46 L HA -0.169 4.170 4.340 -0.002 0.000 0.208 46 L C 2.010 178.823 176.870 -0.094 0.000 1.077 46 L CA 1.740 56.529 54.840 -0.086 0.000 0.747 46 L CB -0.301 41.726 42.059 -0.052 0.000 0.896 46 L HN 0.203 nan 8.230 nan 0.000 0.432 47 E N -0.876 119.322 120.200 -0.003 0.000 2.110 47 E HA -0.233 4.115 4.350 -0.002 0.000 0.193 47 E C 2.040 178.687 176.600 0.077 0.000 0.988 47 E CA 1.261 57.705 56.400 0.073 0.000 0.804 47 E CB -0.137 29.599 29.700 0.059 0.000 0.745 47 E HN 0.587 nan 8.360 nan 0.000 0.458 48 E N 0.502 120.741 120.200 0.065 0.000 2.085 48 E HA -0.180 4.169 4.350 -0.002 0.000 0.194 48 E C 2.251 178.922 176.600 0.119 0.000 0.994 48 E CA 1.199 57.669 56.400 0.116 0.000 0.801 48 E CB 0.025 29.848 29.700 0.204 0.000 0.743 48 E HN 0.079 nan 8.360 nan 0.000 0.453 49 V N 1.233 121.210 119.914 0.106 0.000 2.287 49 V HA -0.263 3.856 4.120 -0.002 0.000 0.248 49 V C 2.143 178.266 176.094 0.048 0.000 1.053 49 V CA 1.915 64.241 62.300 0.043 0.000 1.027 49 V CB -0.659 31.152 31.823 -0.020 0.000 0.646 49 V HN 0.325 nan 8.190 nan 0.000 0.447 50 H N 0.009 119.124 119.070 0.075 0.000 2.421 50 H HA -0.070 4.485 4.556 -0.002 0.000 0.298 50 H C 2.581 177.933 175.328 0.039 0.000 1.087 50 H CA 1.603 57.682 56.048 0.051 0.000 1.330 50 H CB -0.445 29.343 29.762 0.043 0.000 1.388 50 H HN 0.381 nan 8.280 nan 0.000 0.526 51 S N 0.568 116.364 115.700 0.161 0.000 2.474 51 S HA -0.080 4.389 4.470 -0.002 0.000 0.235 51 S C 1.696 176.338 174.600 0.070 0.000 0.997 51 S CA 0.674 58.932 58.200 0.097 0.000 0.949 51 S CB 0.084 63.330 63.200 0.077 0.000 0.766 51 S HN 0.433 nan 8.310 nan 0.000 0.517 52 Q N -0.203 119.639 119.800 0.070 0.000 2.280 52 Q HA 0.235 4.574 4.340 -0.002 0.000 0.201 52 Q C 1.207 177.236 176.000 0.047 0.000 0.890 52 Q CA 0.355 56.183 55.803 0.043 0.000 0.947 52 Q CB 0.486 29.236 28.738 0.021 0.000 1.081 52 Q HN 0.588 nan 8.270 nan 0.000 0.502 53 G N 1.089 109.933 108.800 0.073 0.000 2.143 53 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.248 53 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.248 53 G C 0.083 175.032 174.900 0.082 0.000 0.991 53 G CA 0.243 45.385 45.100 0.070 0.000 0.689 53 G HN 0.277 nan 8.290 nan 0.000 0.522 54 L N -0.923 120.362 121.223 0.102 0.000 2.332 54 L HA 0.620 4.959 4.340 -0.002 0.000 0.269 54 L C 0.821 177.791 176.870 0.166 0.000 1.016 54 L CA -1.112 53.785 54.840 0.095 0.000 0.809 54 L CB 1.271 43.357 42.059 0.046 0.000 1.280 54 L HN -0.015 nan 8.230 nan 0.000 0.447 55 K N 0.072 120.562 120.400 0.150 0.000 2.090 55 K HA 0.509 4.828 4.320 -0.002 0.000 0.249 55 K C -0.399 176.293 176.600 0.154 0.000 0.995 55 K CA -0.538 55.879 56.287 0.217 0.000 0.914 55 K CB 1.661 34.304 32.500 0.237 0.000 1.057 55 K HN 0.705 nan 8.250 nan 0.000 0.462 56 T N -1.785 112.877 114.554 0.180 0.000 2.908 56 T HA 0.630 4.979 4.350 -0.002 0.000 0.290 56 T C -0.221 174.613 174.700 0.224 0.000 1.034 56 T CA -0.873 61.295 62.100 0.113 0.000 1.010 56 T CB 0.800 69.649 68.868 -0.033 0.000 1.068 56 T HN 0.370 nan 8.240 nan 0.000 0.481 57 I N 2.356 123.024 120.570 0.162 0.000 2.418 57 I HA 0.359 4.528 4.170 -0.002 0.000 0.287 57 I C -1.059 175.146 176.117 0.147 0.000 1.008 57 I CA -1.162 60.248 61.300 0.184 0.000 1.104 57 I CB 1.965 40.027 38.000 0.104 0.000 1.264 57 I HN 0.512 nan 8.210 nan 0.000 0.438 58 L N 7.186 128.508 121.223 0.165 0.000 2.255 58 L HA 0.497 4.836 4.340 -0.002 0.000 0.289 58 L C -0.421 176.553 176.870 0.173 0.000 1.046 58 L CA 0.597 55.516 54.840 0.132 0.000 0.816 58 L CB 0.922 43.077 42.059 0.161 0.000 1.197 58 L HN 0.506 nan 8.230 nan 0.000 0.427 59 T N 6.708 121.317 114.554 0.091 0.000 2.824 59 T HA 0.572 4.921 4.350 -0.002 0.000 0.282 59 T C 0.114 174.813 174.700 -0.001 0.000 0.993 59 T CA -0.115 62.047 62.100 0.104 0.000 0.967 59 T CB 1.073 69.990 68.868 0.083 0.000 0.960 59 T HN 0.453 nan 8.240 nan 0.000 0.441 60 I N 2.323 122.922 120.570 0.049 0.000 2.956 60 I HA 0.297 4.466 4.170 -0.002 0.000 0.311 60 I C 0.219 176.336 176.117 0.001 0.000 1.436 60 I CA -0.890 60.360 61.300 -0.083 0.000 0.872 60 I CB 0.461 38.280 38.000 -0.301 0.000 2.099 60 I HN 0.330 nan 8.210 nan 0.000 0.624 61 R N 2.968 123.462 120.500 -0.009 0.000 2.481 61 R HA -0.036 4.303 4.340 -0.002 0.000 0.291 61 R C 0.472 176.761 176.300 -0.019 0.000 0.934 61 R CA 0.434 56.523 56.100 -0.019 0.000 1.116 61 R CB 0.339 30.594 30.300 -0.074 0.000 0.895 61 R HN 0.652 nan 8.270 nan 0.000 0.410 62 S N 5.873 121.575 115.700 0.003 0.000 2.585 62 S HA 0.247 4.716 4.470 -0.002 0.000 0.273 62 S C -1.535 173.056 174.600 -0.016 0.000 1.339 62 S CA -0.923 57.280 58.200 0.005 0.000 1.028 62 S CB 1.386 64.603 63.200 0.027 0.000 0.906 62 S HN 0.625 nan 8.310 nan 0.000 0.528 63 P HA -0.077 nan 4.420 nan 0.000 0.222 63 P C 0.656 177.946 177.300 -0.017 0.000 1.147 63 P CA 1.048 64.132 63.100 -0.026 0.000 0.790 63 P CB 0.008 31.695 31.700 -0.022 0.000 0.780 64 E N 0.500 120.699 120.200 -0.000 0.000 2.204 64 E HA -0.127 4.222 4.350 -0.002 0.000 0.195 64 E C 1.073 177.689 176.600 0.027 0.000 0.990 64 E CA 0.970 57.378 56.400 0.013 0.000 0.821 64 E CB -0.432 29.280 29.700 0.020 0.000 0.750 64 E HN 0.490 nan 8.360 nan 0.000 0.477 65 E N -0.810 119.404 120.200 0.024 0.000 2.989 65 E HA 0.296 4.645 4.350 -0.002 0.000 0.207 65 E C 0.247 176.900 176.600 0.090 0.000 0.989 65 E CA 0.204 56.645 56.400 0.069 0.000 1.186 65 E CB 0.911 30.624 29.700 0.022 0.000 1.141 65 E HN 0.268 nan 8.360 nan 0.000 0.454 66 G N 0.657 109.449 108.800 -0.012 0.000 2.175 66 G HA2 -0.237 3.721 3.960 -0.002 0.000 0.244 66 G HA3 -0.237 3.721 3.960 -0.002 0.000 0.244 66 G C 0.533 175.338 174.900 -0.158 0.000 0.982 66 G CA -0.192 44.792 45.100 -0.194 0.000 0.641 66 G HN 0.532 nan 8.290 nan 0.000 0.527 67 G N -0.221 108.520 108.800 -0.098 0.000 2.849 67 G HA2 0.915 4.874 3.960 -0.002 0.000 0.174 67 G HA3 0.915 4.874 3.960 -0.002 0.000 0.174 67 G C -0.053 174.810 174.900 -0.062 0.000 1.370 67 G CA 0.226 45.279 45.100 -0.079 0.000 1.040 67 G HN 1.304 nan 8.290 nan 0.000 0.582 68 R N -1.222 119.250 120.500 -0.047 0.000 2.734 68 R HA 0.539 4.878 4.340 -0.002 0.000 0.271 68 R C -0.911 175.369 176.300 -0.033 0.000 1.021 68 R CA -0.856 55.221 56.100 -0.038 0.000 0.893 68 R CB 0.912 31.192 30.300 -0.034 0.000 1.244 68 R HN 0.534 nan 8.270 nan 0.000 0.464 69 E N 0.985 121.169 120.200 -0.028 0.000 2.376 69 E HA 0.276 4.625 4.350 -0.002 0.000 0.266 69 E C -0.999 175.580 176.600 -0.035 0.000 1.009 69 E CA -0.472 55.912 56.400 -0.026 0.000 0.902 69 E CB 0.833 30.521 29.700 -0.020 0.000 0.972 69 E HN 0.379 nan 8.360 nan 0.000 0.439 70 V N 7.002 126.889 119.914 -0.045 0.000 2.380 70 V HA 0.090 4.209 4.120 -0.002 0.000 0.286 70 V C 0.700 176.760 176.094 -0.058 0.000 1.015 70 V CA -0.850 61.413 62.300 -0.063 0.000 0.834 70 V CB 1.213 32.973 31.823 -0.105 0.000 1.009 70 V HN 0.706 nan 8.190 nan 0.000 0.428 71 K N 3.223 123.597 120.400 -0.044 0.000 2.074 71 K HA -0.134 4.185 4.320 -0.002 0.000 0.209 71 K C 1.277 177.853 176.600 -0.040 0.000 1.048 71 K CA 1.611 57.878 56.287 -0.034 0.000 0.926 71 K CB -0.241 32.243 32.500 -0.027 0.000 0.713 71 K HN 0.832 nan 8.250 nan 0.000 0.444 72 N N 0.736 119.402 118.700 -0.057 0.000 2.376 72 N HA -0.010 4.729 4.740 -0.002 0.000 0.249 72 N C 1.160 176.602 175.510 -0.113 0.000 1.140 72 N CA -0.092 52.921 53.050 -0.063 0.000 0.870 72 N CB 0.264 38.720 38.487 -0.051 0.000 1.124 72 N HN 0.128 nan 8.380 nan 0.000 0.505 73 R N 1.287 121.707 120.500 -0.134 0.000 2.094 73 R HA -0.126 4.213 4.340 -0.002 0.000 0.239 73 R C 1.239 177.387 176.300 -0.253 0.000 1.137 73 R CA 1.697 57.644 56.100 -0.256 0.000 0.943 73 R CB 0.039 30.243 30.300 -0.159 0.000 0.850 73 R HN 0.322 nan 8.270 nan 0.000 0.433 74 E N -0.013 120.164 120.200 -0.038 0.000 2.110 74 E HA -0.239 4.110 4.350 -0.002 0.000 0.193 74 E C 1.962 178.591 176.600 0.049 0.000 0.988 74 E CA 1.317 57.769 56.400 0.086 0.000 0.804 74 E CB -0.087 29.667 29.700 0.089 0.000 0.745 74 E HN 0.496 nan 8.360 nan 0.000 0.458 75 E N 1.154 121.348 120.200 -0.010 0.000 2.058 75 E HA -0.223 4.126 4.350 -0.002 0.000 0.194 75 E C 2.211 178.799 176.600 -0.021 0.000 0.997 75 E CA 0.889 57.286 56.400 -0.006 0.000 0.801 75 E CB -0.082 29.606 29.700 -0.020 0.000 0.746 75 E HN 0.209 nan 8.360 nan 0.000 0.450 76 L N -0.055 121.103 121.223 -0.108 0.000 2.012 76 L HA -0.209 4.130 4.340 -0.002 0.000 0.210 76 L C 2.597 179.431 176.870 -0.059 0.000 1.073 76 L CA 1.255 56.005 54.840 -0.150 0.000 0.748 76 L CB -0.540 41.331 42.059 -0.314 0.000 0.891 76 L HN 0.178 nan 8.230 nan 0.000 0.431 77 F N 0.389 120.336 119.950 -0.005 0.000 2.113 77 F HA -0.176 4.350 4.527 -0.001 0.000 0.297 77 F C 2.568 178.371 175.800 0.004 0.000 1.103 77 F CA 1.128 59.128 58.000 0.001 0.000 1.248 77 F CB -0.786 38.216 39.000 0.003 0.000 0.999 77 F HN 0.096 nan 8.300 nan 0.000 0.475 78 E N -0.195 120.126 120.200 0.202 0.000 2.085 78 E HA -0.196 4.153 4.350 -0.002 0.000 0.194 78 E C 2.046 178.693 176.600 0.078 0.000 0.994 78 E CA 1.459 57.926 56.400 0.112 0.000 0.801 78 E CB -0.126 29.622 29.700 0.080 0.000 0.743 78 E HN 0.340 nan 8.360 nan 0.000 0.453 79 E N -0.041 120.197 120.200 0.063 0.000 2.190 79 E HA 0.002 4.351 4.350 -0.002 0.000 0.191 79 E C 2.051 178.680 176.600 0.050 0.000 0.978 79 E CA 0.585 57.011 56.400 0.044 0.000 0.839 79 E CB 0.287 30.003 29.700 0.026 0.000 0.787 79 E HN 0.301 nan 8.360 nan 0.000 0.473 80 L N -0.013 121.249 121.223 0.064 0.000 2.575 80 L HA 0.147 4.486 4.340 -0.002 0.000 0.228 80 L C 2.069 179.001 176.870 0.103 0.000 1.075 80 L CA 0.089 54.971 54.840 0.070 0.000 0.867 80 L CB 0.133 42.217 42.059 0.041 0.000 1.097 80 L HN -0.092 nan 8.230 nan 0.000 0.485 81 S N 0.817 116.600 115.700 0.138 0.000 2.419 81 S HA -0.048 4.421 4.470 -0.002 0.000 0.233 81 S C -0.847 173.795 174.600 0.070 0.000 1.016 81 S CA 1.090 59.367 58.200 0.129 0.000 0.974 81 S CB -0.711 62.567 63.200 0.131 0.000 0.786 81 S HN 0.292 nan 8.310 nan 0.000 0.492 82 P HA 0.126 nan 4.420 nan 0.000 0.236 82 P C 0.800 178.121 177.300 0.034 0.000 1.177 82 P CA 0.669 63.785 63.100 0.026 0.000 0.773 82 P CB 0.055 31.767 31.700 0.019 0.000 0.878 83 L N -2.761 118.501 121.223 0.065 0.000 2.470 83 L HA 0.165 4.504 4.340 -0.002 0.000 0.219 83 L C 1.157 178.132 176.870 0.176 0.000 1.071 83 L CA 0.189 55.087 54.840 0.096 0.000 0.850 83 L CB -0.233 41.889 42.059 0.105 0.000 1.040 83 L HN -0.154 nan 8.230 nan 0.000 0.475 84 S N 0.026 115.818 115.700 0.153 0.000 2.565 84 S HA 0.053 4.522 4.470 -0.002 0.000 0.274 84 S C 0.893 175.577 174.600 0.140 0.000 1.309 84 S CA -0.637 57.672 58.200 0.182 0.000 1.043 84 S CB 0.802 64.090 63.200 0.146 0.000 0.939 84 S HN 0.181 nan 8.310 nan 0.000 0.504 85 D N 2.391 122.892 120.400 0.170 0.000 2.149 85 D HA -0.070 4.569 4.640 -0.002 0.000 0.198 85 D C -0.246 175.949 176.300 -0.174 0.000 0.990 85 D CA 1.740 55.736 54.000 -0.007 0.000 0.839 85 D CB 0.071 40.904 40.800 0.055 0.000 0.948 85 D HN 0.593 nan 8.370 nan 0.000 0.460 86 Y N -0.924 119.427 120.300 0.085 0.000 2.545 86 Y HA 0.353 4.902 4.550 -0.002 0.000 0.348 86 Y C -0.034 175.917 175.900 0.084 0.000 1.002 86 Y CA -0.833 57.313 58.100 0.077 0.000 1.039 86 Y CB 2.443 40.953 38.460 0.082 0.000 1.271 86 Y HN -0.428 nan 8.280 nan 0.000 0.467 87 T N 1.682 116.384 114.554 0.246 0.000 2.881 87 T HA 0.181 4.530 4.350 -0.002 0.000 0.290 87 T C -1.772 173.010 174.700 0.137 0.000 1.000 87 T CA -0.767 61.437 62.100 0.173 0.000 0.978 87 T CB 1.123 70.039 68.868 0.079 0.000 0.997 87 T HN 0.518 nan 8.240 nan 0.000 0.443 88 D N 3.040 123.528 120.400 0.148 0.000 2.349 88 D HA 0.461 5.100 4.640 -0.002 0.000 0.232 88 D C -1.015 175.333 176.300 0.080 0.000 1.071 88 D CA -0.490 53.579 54.000 0.114 0.000 0.832 88 D CB 0.940 41.823 40.800 0.139 0.000 1.086 88 D HN 0.294 nan 8.370 nan 0.000 0.504 89 I N 2.441 123.011 120.570 0.000 0.000 2.569 89 I HA 0.312 4.481 4.170 -0.002 0.000 0.296 89 I C -0.739 175.379 176.117 0.001 0.000 1.028 89 I CA -0.742 60.530 61.300 -0.046 0.000 1.082 89 I CB 1.861 39.729 38.000 -0.220 0.000 1.264 89 I HN 0.175 nan 8.210 nan 0.000 0.429 90 E N 5.273 125.493 120.200 0.032 0.000 2.338 90 E HA 0.124 4.473 4.350 -0.002 0.000 0.272 90 E C 0.658 177.250 176.600 -0.012 0.000 1.029 90 E CA -0.179 56.250 56.400 0.048 0.000 0.872 90 E CB 0.659 30.404 29.700 0.076 0.000 1.015 90 E HN 0.604 nan 8.360 nan 0.000 0.417 91 L N 3.004 124.225 121.223 -0.004 0.000 2.127 91 L HA -0.207 4.132 4.340 -0.002 0.000 0.211 91 L C 1.709 178.554 176.870 -0.042 0.000 1.089 91 L CA 2.231 57.042 54.840 -0.048 0.000 0.757 91 L CB -0.705 41.355 42.059 0.002 0.000 0.899 91 L HN 0.641 nan 8.230 nan 0.000 0.434 92 S N -2.520 113.192 115.700 0.019 0.000 2.474 92 S HA -0.029 4.440 4.470 -0.002 0.000 0.235 92 S C 1.375 175.973 174.600 -0.003 0.000 0.997 92 S CA 0.775 58.990 58.200 0.024 0.000 0.949 92 S CB -0.720 62.512 63.200 0.053 0.000 0.766 92 S HN 0.424 nan 8.310 nan 0.000 0.517 93 S N 2.548 118.236 115.700 -0.021 0.000 3.697 93 S HA 0.296 4.765 4.470 -0.002 0.000 0.207 93 S C 1.215 175.767 174.600 -0.079 0.000 1.459 93 S CA -0.659 57.526 58.200 -0.025 0.000 1.122 93 S CB -0.095 63.103 63.200 -0.003 0.000 1.311 93 S HN 0.368 nan 8.310 nan 0.000 0.487 94 R N 1.177 121.626 120.500 -0.084 0.000 2.133 94 R HA -0.131 4.208 4.340 -0.002 0.000 0.247 94 R C 2.288 178.528 176.300 -0.099 0.000 1.151 94 R CA 1.432 57.453 56.100 -0.131 0.000 0.971 94 R CB -1.076 29.193 30.300 -0.052 0.000 0.866 94 R HN 0.567 nan 8.270 nan 0.000 0.447 95 G N 0.331 109.106 108.800 -0.042 0.000 2.509 95 G HA2 -0.122 3.837 3.960 -0.002 0.000 0.218 95 G HA3 -0.122 3.837 3.960 -0.002 0.000 0.218 95 G C 1.350 176.238 174.900 -0.020 0.000 1.124 95 G CA 0.173 45.264 45.100 -0.014 0.000 0.776 95 G HN 0.236 nan 8.290 nan 0.000 0.547 96 L N -0.239 120.953 121.223 -0.051 0.000 2.664 96 L HA 0.336 4.675 4.340 -0.002 0.000 0.233 96 L C 2.298 179.103 176.870 -0.109 0.000 1.113 96 L CA -0.216 54.589 54.840 -0.058 0.000 0.896 96 L CB 0.092 42.121 42.059 -0.050 0.000 1.163 96 L HN 0.119 nan 8.230 nan 0.000 0.497 97 L N -0.600 120.524 121.223 -0.165 0.000 1.989 97 L HA -0.195 4.144 4.340 -0.002 0.000 0.211 97 L C 2.513 179.371 176.870 -0.021 0.000 1.071 97 L CA 1.167 55.881 54.840 -0.210 0.000 0.749 97 L CB -0.731 40.962 42.059 -0.611 0.000 0.890 97 L HN 0.076 nan 8.230 nan 0.000 0.431 98 V N 0.132 120.075 119.914 0.049 0.000 2.343 98 V HA -0.312 3.807 4.120 -0.002 0.000 0.247 98 V C 2.604 178.776 176.094 0.131 0.000 1.051 98 V CA 2.035 64.425 62.300 0.151 0.000 1.036 98 V CB -0.629 31.278 31.823 0.139 0.000 0.654 98 V HN 0.461 nan 8.190 nan 0.000 0.451 99 K N -0.294 120.143 120.400 0.061 0.000 2.026 99 K HA -0.204 4.115 4.320 -0.002 0.000 0.208 99 K C 2.097 178.706 176.600 0.015 0.000 1.048 99 K CA 1.616 57.928 56.287 0.040 0.000 0.929 99 K CB -0.197 32.318 32.500 0.024 0.000 0.713 99 K HN 0.272 nan 8.250 nan 0.000 0.439 100 L N 0.462 121.666 121.223 -0.032 0.000 2.141 100 L HA -0.131 4.208 4.340 -0.002 0.000 0.209 100 L C 2.246 179.103 176.870 -0.020 0.000 1.094 100 L CA 1.442 56.227 54.840 -0.093 0.000 0.763 100 L CB -0.846 41.064 42.059 -0.248 0.000 0.908 100 L HN 0.281 nan 8.230 nan 0.000 0.437 101 Y N 0.456 120.734 120.300 -0.036 0.000 2.145 101 Y HA -0.240 4.310 4.550 -0.000 0.000 0.286 101 Y C 2.444 178.350 175.900 0.010 0.000 1.145 101 Y CA 1.672 59.775 58.100 0.005 0.000 1.148 101 Y CB -0.235 38.255 38.460 0.049 0.000 0.981 101 Y HN 0.252 nan 8.280 nan 0.000 0.507 102 N N 0.676 119.366 118.700 -0.017 0.000 2.120 102 N HA -0.199 4.540 4.740 -0.002 0.000 0.188 102 N C 1.993 177.425 175.510 -0.131 0.000 1.024 102 N CA 1.991 54.990 53.050 -0.085 0.000 0.852 102 N CB -0.455 38.057 38.487 0.042 0.000 1.003 102 N HN 0.463 nan 8.380 nan 0.000 0.424 103 I N 0.932 121.453 120.570 -0.081 0.000 2.179 103 I HA -0.253 3.916 4.170 -0.002 0.000 0.242 103 I C 2.404 178.463 176.117 -0.097 0.000 1.088 103 I CA 1.530 62.793 61.300 -0.062 0.000 1.357 103 I CB -0.656 37.331 38.000 -0.021 0.000 1.051 103 I HN 0.273 nan 8.210 nan 0.000 0.409 104 T N -1.151 113.321 114.554 -0.137 0.000 2.777 104 T HA -0.214 4.135 4.350 -0.002 0.000 0.266 104 T C 1.893 176.472 174.700 -0.201 0.000 1.040 104 T CA 1.185 63.203 62.100 -0.138 0.000 1.141 104 T CB -0.313 68.488 68.868 -0.111 0.000 0.868 104 T HN 0.263 nan 8.240 nan 0.000 0.444 105 K N 1.252 121.432 120.400 -0.366 0.000 2.026 105 K HA -0.145 4.174 4.320 -0.002 0.000 0.208 105 K C 2.388 178.872 176.600 -0.193 0.000 1.048 105 K CA 1.640 57.707 56.287 -0.367 0.000 0.929 105 K CB -0.180 31.921 32.500 -0.665 0.000 0.713 105 K HN 0.496 nan 8.250 nan 0.000 0.439 106 E N -0.396 119.708 120.200 -0.161 0.000 2.160 106 E HA -0.172 4.177 4.350 -0.002 0.000 0.195 106 E C 1.479 178.038 176.600 -0.068 0.000 0.991 106 E CA 1.092 57.439 56.400 -0.089 0.000 0.810 106 E CB -0.021 29.641 29.700 -0.064 0.000 0.742 106 E HN 0.423 nan 8.360 nan 0.000 0.466 107 A N -0.014 122.762 122.820 -0.075 0.000 2.275 107 A HA 0.339 4.658 4.320 -0.002 0.000 0.212 107 A C 1.525 179.073 177.584 -0.060 0.000 1.201 107 A CA 0.562 52.566 52.037 -0.054 0.000 0.843 107 A CB -0.063 18.914 19.000 -0.039 0.000 0.873 107 A HN 0.276 nan 8.150 nan 0.000 0.492 108 G N -0.215 108.540 108.800 -0.076 0.000 2.176 108 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.252 108 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.252 108 G C 0.065 174.913 174.900 -0.086 0.000 1.024 108 G CA 0.627 45.683 45.100 -0.073 0.000 0.755 108 G HN 0.406 nan 8.290 nan 0.000 0.507 109 K N -0.385 119.958 120.400 -0.095 0.000 2.280 109 K HA 0.657 4.976 4.320 -0.002 0.000 0.234 109 K C 0.432 176.964 176.600 -0.112 0.000 1.028 109 K CA -0.637 55.584 56.287 -0.110 0.000 0.882 109 K CB 1.169 33.627 32.500 -0.070 0.000 1.194 109 K HN 0.270 nan 8.250 nan 0.000 0.458 110 K N 0.694 121.009 120.400 -0.143 0.000 2.164 110 K HA 0.453 4.772 4.320 -0.002 0.000 0.258 110 K C -0.754 175.894 176.600 0.080 0.000 0.951 110 K CA -0.952 55.304 56.287 -0.051 0.000 0.844 110 K CB 1.415 33.828 32.500 -0.146 0.000 1.099 110 K HN 0.188 nan 8.250 nan 0.000 0.435 111 L N 3.718 125.020 121.223 0.132 0.000 2.313 111 L HA 0.487 4.826 4.340 -0.002 0.000 0.283 111 L C -1.191 175.781 176.870 0.170 0.000 1.013 111 L CA -0.359 54.565 54.840 0.140 0.000 0.816 111 L CB 1.064 43.205 42.059 0.136 0.000 1.236 111 L HN 0.557 nan 8.230 nan 0.000 0.419 112 I N 6.139 126.800 120.570 0.151 0.000 2.354 112 I HA 0.378 4.547 4.170 -0.002 0.000 0.292 112 I C -0.547 175.603 176.117 0.055 0.000 0.989 112 I CA -0.357 61.013 61.300 0.117 0.000 1.188 112 I CB 1.444 39.517 38.000 0.122 0.000 1.342 112 I HN 0.486 nan 8.210 nan 0.000 0.457 113 I N 6.114 126.697 120.570 0.022 0.000 2.359 113 I HA 0.221 4.390 4.170 -0.002 0.000 0.284 113 I C 0.227 176.325 176.117 -0.032 0.000 1.018 113 I CA -0.200 61.092 61.300 -0.013 0.000 1.173 113 I CB 1.317 39.304 38.000 -0.021 0.000 1.326 113 I HN 0.581 nan 8.210 nan 0.000 0.462 114 S N 5.852 121.541 115.700 -0.019 0.000 2.690 114 S HA 0.628 5.097 4.470 -0.002 0.000 0.291 114 S C -0.972 173.587 174.600 -0.068 0.000 1.138 114 S CA -0.592 57.557 58.200 -0.084 0.000 1.013 114 S CB 2.047 65.202 63.200 -0.074 0.000 1.053 114 S HN 0.510 nan 8.310 nan 0.000 0.539 115 Y N 0.746 120.800 120.300 -0.411 0.000 2.396 115 Y HA 0.549 5.099 4.550 -0.001 0.000 0.332 115 Y C -1.566 173.973 175.900 -0.601 0.000 1.034 115 Y CA -0.630 57.269 58.100 -0.335 0.000 1.057 115 Y CB 1.365 39.677 38.460 -0.248 0.000 1.220 115 Y HN 0.963 nan 8.280 nan 0.000 0.440 116 H N 3.905 122.452 119.070 -0.872 0.000 2.589 116 H HA 0.449 5.004 4.556 -0.002 0.000 0.351 116 H C -1.049 173.609 175.328 -1.116 0.000 1.074 116 H CA -1.028 54.477 56.048 -0.906 0.000 1.203 116 H CB 1.573 30.892 29.762 -0.738 0.000 1.558 116 H HN 0.524 nan 8.280 nan 0.000 0.522 117 N N 3.192 121.375 118.700 -0.862 0.000 2.577 117 N HA 0.073 4.812 4.740 -0.002 0.000 0.275 117 N C -0.761 174.467 175.510 -0.471 0.000 1.091 117 N CA -0.322 52.400 53.050 -0.546 0.000 0.843 117 N CB 0.448 38.766 38.487 -0.282 0.000 1.295 117 N HN 0.452 nan 8.380 nan 0.000 0.530 118 F N 1.178 121.080 119.950 -0.081 0.000 2.811 118 F HA 0.216 4.742 4.527 -0.002 0.000 0.301 118 F C 1.799 177.578 175.800 -0.036 0.000 1.151 118 F CA 0.348 58.318 58.000 -0.051 0.000 1.412 118 F CB 0.478 39.447 39.000 -0.052 0.000 1.113 118 F HN 0.441 nan 8.300 nan 0.000 0.579 119 E N -0.088 120.156 120.200 0.074 0.000 2.244 119 E HA 0.193 4.542 4.350 -0.002 0.000 0.196 119 E C -0.018 176.590 176.600 0.014 0.000 0.939 119 E CA 0.466 56.896 56.400 0.050 0.000 0.884 119 E CB 0.482 30.207 29.700 0.043 0.000 0.850 119 E HN 0.247 nan 8.360 nan 0.000 0.481 120 L N -3.267 117.948 121.223 -0.013 0.000 2.933 120 L HA 0.464 4.803 4.340 -0.002 0.000 0.271 120 L C -0.798 176.049 176.870 -0.039 0.000 1.071 120 L CA -1.015 53.810 54.840 -0.025 0.000 0.938 120 L CB 1.340 43.388 42.059 -0.019 0.000 1.534 120 L HN -0.379 nan 8.230 nan 0.000 0.396 121 T N 2.217 116.744 114.554 -0.046 0.000 2.738 121 T HA 0.558 4.907 4.350 -0.002 0.000 0.298 121 T C -2.434 172.230 174.700 -0.060 0.000 0.962 121 T CA -0.745 61.322 62.100 -0.054 0.000 0.972 121 T CB 0.673 69.500 68.868 -0.068 0.000 0.928 121 T HN 0.594 nan 8.240 nan 0.000 0.474 122 P HA 0.213 nan 4.420 nan 0.000 0.271 122 P C -2.707 174.495 177.300 -0.162 0.000 1.244 122 P CA -1.349 61.678 63.100 -0.121 0.000 0.793 122 P CB -0.383 31.213 31.700 -0.173 0.000 0.984 123 P HA 0.037 nan 4.420 nan 0.000 0.269 123 P C 1.034 178.209 177.300 -0.208 0.000 1.217 123 P CA 0.118 63.131 63.100 -0.144 0.000 0.783 123 P CB 0.125 31.777 31.700 -0.079 0.000 0.898 124 N N 1.379 120.042 118.700 -0.062 0.000 2.104 124 N HA -0.165 4.574 4.740 -0.002 0.000 0.190 124 N C 1.713 177.204 175.510 -0.033 0.000 1.024 124 N CA 1.304 54.329 53.050 -0.043 0.000 0.853 124 N CB -0.676 37.827 38.487 0.026 0.000 1.008 124 N HN 0.683 nan 8.380 nan 0.000 0.424 125 W N 1.278 122.548 121.300 -0.049 0.000 2.392 125 W HA 0.016 4.676 4.660 -0.000 0.000 0.279 125 W C 1.413 177.886 176.519 -0.077 0.000 1.225 125 W CA 0.280 57.594 57.345 -0.052 0.000 1.233 125 W CB -0.899 28.538 29.460 -0.040 0.000 1.122 125 W HN -0.020 nan 8.180 nan 0.000 0.561 126 I N 0.984 120.961 120.570 -0.989 0.000 2.333 126 I HA -0.255 3.914 4.170 -0.002 0.000 0.246 126 I C 2.715 178.489 176.117 -0.571 0.000 1.106 126 I CA 1.175 61.857 61.300 -1.030 0.000 1.411 126 I CB -0.411 36.924 38.000 -1.108 0.000 1.082 126 I HN -0.172 nan 8.210 nan 0.000 0.420 127 I N 0.566 120.886 120.570 -0.417 0.000 2.163 127 I HA -0.308 3.861 4.170 -0.002 0.000 0.243 127 I C 2.724 178.717 176.117 -0.207 0.000 1.085 127 I CA 1.479 62.601 61.300 -0.296 0.000 1.347 127 I CB -0.414 37.470 38.000 -0.193 0.000 1.044 127 I HN 0.177 nan 8.210 nan 0.000 0.408 128 R N 0.241 120.666 120.500 -0.126 0.000 2.081 128 R HA -0.205 4.134 4.340 -0.002 0.000 0.235 128 R C 2.239 178.512 176.300 -0.045 0.000 1.131 128 R CA 1.414 57.487 56.100 -0.044 0.000 0.960 128 R CB -0.331 29.983 30.300 0.023 0.000 0.856 128 R HN 0.252 nan 8.270 nan 0.000 0.436 129 E N 0.772 120.934 120.200 -0.063 0.000 2.106 129 E HA -0.111 4.238 4.350 -0.002 0.000 0.192 129 E C 1.856 178.392 176.600 -0.106 0.000 0.984 129 E CA 0.943 57.321 56.400 -0.036 0.000 0.806 129 E CB -0.050 29.659 29.700 0.015 0.000 0.750 129 E HN 0.022 nan 8.360 nan 0.000 0.458 130 V N 0.588 120.368 119.914 -0.223 0.000 2.343 130 V HA -0.238 3.881 4.120 -0.002 0.000 0.247 130 V C 2.400 178.376 176.094 -0.197 0.000 1.051 130 V CA 1.621 63.770 62.300 -0.252 0.000 1.036 130 V CB -0.447 31.118 31.823 -0.430 0.000 0.654 130 V HN 0.296 nan 8.190 nan 0.000 0.451 131 L N -0.748 120.361 121.223 -0.190 0.000 2.027 131 L HA -0.154 4.185 4.340 -0.002 0.000 0.206 131 L C 2.765 179.512 176.870 -0.205 0.000 1.074 131 L CA 1.629 56.321 54.840 -0.246 0.000 0.745 131 L CB -0.611 41.382 42.059 -0.111 0.000 0.898 131 L HN 0.200 nan 8.230 nan 0.000 0.433 132 R N -0.223 120.266 120.500 -0.017 0.000 2.083 132 R HA -0.150 4.189 4.340 -0.002 0.000 0.237 132 R C 2.312 178.635 176.300 0.037 0.000 1.137 132 R CA 1.218 57.368 56.100 0.083 0.000 0.951 132 R CB -0.205 30.133 30.300 0.063 0.000 0.851 132 R HN 0.322 nan 8.270 nan 0.000 0.434 133 E N -0.255 119.946 120.200 0.001 0.000 2.077 133 E HA -0.120 4.229 4.350 -0.002 0.000 0.193 133 E C 2.109 178.773 176.600 0.106 0.000 0.989 133 E CA 1.400 57.832 56.400 0.053 0.000 0.800 133 E CB -0.390 29.373 29.700 0.106 0.000 0.746 133 E HN 0.496 nan 8.360 nan 0.000 0.452 134 G N 0.491 109.276 108.800 -0.025 0.000 2.446 134 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.217 134 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.217 134 G C 1.323 176.207 174.900 -0.027 0.000 1.168 134 G CA 0.884 45.945 45.100 -0.066 0.000 0.771 134 G HN 0.224 nan 8.290 nan 0.000 0.551 135 Y N 0.324 120.642 120.300 0.030 0.000 2.242 135 Y HA 0.005 4.553 4.550 -0.003 0.000 0.291 135 Y C 2.838 178.704 175.900 -0.057 0.000 1.137 135 Y CA 1.006 59.105 58.100 -0.002 0.000 1.181 135 Y CB -0.549 37.905 38.460 -0.011 0.000 0.989 135 Y HN 0.125 nan 8.280 nan 0.000 0.527 136 R N -0.809 119.721 120.500 0.050 0.000 2.120 136 R HA -0.194 4.145 4.340 -0.002 0.000 0.234 136 R C 1.034 177.164 176.300 -0.283 0.000 1.123 136 R CA 1.465 57.475 56.100 -0.150 0.000 0.975 136 R CB -0.410 29.735 30.300 -0.258 0.000 0.866 136 R HN 0.308 nan 8.270 nan 0.000 0.446 137 Y N -0.552 119.693 120.300 -0.092 0.000 2.471 137 Y HA 0.243 4.792 4.550 -0.003 0.000 0.286 137 Y C 1.302 177.024 175.900 -0.297 0.000 1.188 137 Y CA 0.572 58.573 58.100 -0.165 0.000 1.286 137 Y CB 0.710 39.120 38.460 -0.083 0.000 1.072 137 Y HN 0.349 nan 8.280 nan 0.000 0.517 138 G N -0.127 108.596 108.800 -0.129 0.000 2.147 138 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.244 138 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.244 138 G C 0.539 175.555 174.900 0.194 0.000 1.005 138 G CA 0.076 45.098 45.100 -0.131 0.000 0.713 138 G HN 0.739 nan 8.290 nan 0.000 0.515 139 G N -1.224 107.683 108.800 0.179 0.000 2.735 139 G HA2 0.693 4.652 3.960 -0.002 0.000 0.301 139 G HA3 0.693 4.652 3.960 -0.002 0.000 0.301 139 G C -0.232 174.759 174.900 0.153 0.000 1.279 139 G CA -1.195 44.016 45.100 0.184 0.000 1.019 139 G HN 0.566 nan 8.290 nan 0.000 0.497 140 I N 2.747 123.399 120.570 0.136 0.000 2.291 140 I HA 0.230 4.399 4.170 -0.002 0.000 0.292 140 I C -1.857 174.254 176.117 -0.010 0.000 1.064 140 I CA -1.774 59.595 61.300 0.114 0.000 1.269 140 I CB 1.779 39.882 38.000 0.171 0.000 1.418 140 I HN 0.183 nan 8.210 nan 0.000 0.485 141 P HA 0.083 nan 4.420 nan 0.000 0.271 141 P C -1.030 176.201 177.300 -0.113 0.000 1.216 141 P CA -0.381 62.594 63.100 -0.208 0.000 0.771 141 P CB 1.141 32.582 31.700 -0.432 0.000 0.864 142 K N 3.803 124.143 120.400 -0.099 0.000 2.426 142 K HA 0.535 4.854 4.320 -0.002 0.000 0.254 142 K C -1.169 175.341 176.600 -0.148 0.000 0.936 142 K CA -0.775 55.454 56.287 -0.096 0.000 0.801 142 K CB 1.022 33.470 32.500 -0.086 0.000 1.139 142 K HN 0.413 nan 8.250 nan 0.000 0.424 143 I N 3.357 123.848 120.570 -0.131 0.000 2.418 143 I HA 0.391 4.560 4.170 -0.002 0.000 0.287 143 I C -0.778 175.240 176.117 -0.165 0.000 1.008 143 I CA -0.834 60.396 61.300 -0.117 0.000 1.104 143 I CB 2.000 39.955 38.000 -0.076 0.000 1.264 143 I HN 0.708 nan 8.210 nan 0.000 0.438 144 A N 7.316 129.971 122.820 -0.274 0.000 2.323 144 A HA 0.770 5.089 4.320 -0.002 0.000 0.305 144 A C -0.688 176.723 177.584 -0.287 0.000 1.275 144 A CA -0.496 51.381 52.037 -0.267 0.000 0.804 144 A CB 0.949 19.765 19.000 -0.307 0.000 1.152 144 A HN 0.545 nan 8.150 nan 0.000 0.487 145 V N -0.361 119.444 119.914 -0.182 0.000 2.925 145 V HA 0.771 4.890 4.120 -0.002 0.000 0.311 145 V C -0.489 175.540 176.094 -0.108 0.000 1.104 145 V CA -1.278 60.919 62.300 -0.171 0.000 0.954 145 V CB 1.708 33.482 31.823 -0.082 0.000 1.022 145 V HN 0.741 nan 8.190 nan 0.000 0.427 146 K N 2.983 123.327 120.400 -0.093 0.000 2.379 146 K HA 0.677 4.996 4.320 -0.002 0.000 0.284 146 K C -0.003 176.582 176.600 -0.024 0.000 1.044 146 K CA 0.726 56.996 56.287 -0.027 0.000 0.974 146 K CB 0.631 33.136 32.500 0.008 0.000 0.962 146 K HN 1.314 nan 8.250 nan 0.000 0.474 147 A N 4.602 127.420 122.820 -0.003 0.000 2.290 147 A HA 0.331 4.650 4.320 -0.002 0.000 0.310 147 A C -0.396 177.170 177.584 -0.031 0.000 1.202 147 A CA -0.679 51.339 52.037 -0.031 0.000 0.837 147 A CB 0.267 19.263 19.000 -0.007 0.000 1.139 147 A HN 0.963 nan 8.150 nan 0.000 0.509 148 N N 0.421 119.035 118.700 -0.143 0.000 2.238 148 N HA 0.225 4.964 4.740 -0.002 0.000 0.222 148 N C -0.570 174.570 175.510 -0.617 0.000 1.133 148 N CA 0.521 53.462 53.050 -0.182 0.000 0.854 148 N CB 0.568 38.995 38.487 -0.101 0.000 1.041 148 N HN 0.752 nan 8.380 nan 0.000 0.510 149 S N -2.175 112.942 115.700 -0.972 0.000 2.633 149 S HA 0.152 4.621 4.470 -0.002 0.000 0.271 149 S C -0.456 173.658 174.600 -0.810 0.000 1.112 149 S CA -0.785 56.618 58.200 -1.328 0.000 0.828 149 S CB 0.175 63.033 63.200 -0.570 0.000 1.086 149 S HN -0.039 nan 8.310 nan 0.000 0.461 150 Y N 0.756 120.814 120.300 -0.402 0.000 2.373 150 Y HA 0.083 4.631 4.550 -0.002 0.000 0.293 150 Y C 2.596 178.435 175.900 -0.102 0.000 1.129 150 Y CA 1.487 59.535 58.100 -0.087 0.000 1.226 150 Y CB -0.419 38.060 38.460 0.032 0.000 1.000 150 Y HN 0.945 nan 8.280 nan 0.000 0.549 151 E N 0.702 120.904 120.200 0.003 0.000 2.085 151 E HA -0.200 4.149 4.350 -0.002 0.000 0.194 151 E C 1.544 178.113 176.600 -0.052 0.000 0.994 151 E CA 1.869 58.256 56.400 -0.021 0.000 0.801 151 E CB -0.273 29.399 29.700 -0.046 0.000 0.743 151 E HN 0.293 nan 8.360 nan 0.000 0.453 152 D N -0.538 119.803 120.400 -0.098 0.000 2.149 152 D HA -0.128 4.511 4.640 -0.002 0.000 0.198 152 D C 1.955 178.212 176.300 -0.072 0.000 0.990 152 D CA 1.284 55.228 54.000 -0.093 0.000 0.839 152 D CB -0.092 40.635 40.800 -0.122 0.000 0.948 152 D HN 0.163 nan 8.370 nan 0.000 0.460 153 V N 1.252 121.142 119.914 -0.040 0.000 2.323 153 V HA -0.183 3.936 4.120 -0.002 0.000 0.244 153 V C 2.557 178.597 176.094 -0.092 0.000 1.041 153 V CA 1.693 63.974 62.300 -0.031 0.000 1.025 153 V CB -0.841 31.019 31.823 0.062 0.000 0.656 153 V HN 0.167 nan 8.190 nan 0.000 0.451 154 A N 0.159 122.941 122.820 -0.063 0.000 1.902 154 A HA -0.272 4.047 4.320 -0.002 0.000 0.217 154 A C 2.401 179.907 177.584 -0.129 0.000 1.181 154 A CA 2.215 54.190 52.037 -0.104 0.000 0.623 154 A CB -0.581 18.398 19.000 -0.035 0.000 0.818 154 A HN 0.496 nan 8.150 nan 0.000 0.443 155 R N -0.807 119.639 120.500 -0.089 0.000 2.073 155 R HA -0.131 4.208 4.340 -0.002 0.000 0.234 155 R C 2.091 178.327 176.300 -0.107 0.000 1.134 155 R CA 1.713 57.765 56.100 -0.080 0.000 0.952 155 R CB -0.457 29.806 30.300 -0.061 0.000 0.850 155 R HN 0.442 nan 8.270 nan 0.000 0.433 156 L N 1.053 122.203 121.223 -0.121 0.000 2.012 156 L HA -0.152 4.187 4.340 -0.002 0.000 0.210 156 L C 1.955 178.721 176.870 -0.174 0.000 1.073 156 L CA 1.731 56.494 54.840 -0.128 0.000 0.748 156 L CB -0.391 41.599 42.059 -0.115 0.000 0.891 156 L HN 0.263 nan 8.230 nan 0.000 0.431 157 L N -1.600 119.445 121.223 -0.296 0.000 2.056 157 L HA -0.244 4.095 4.340 -0.002 0.000 0.207 157 L C 2.559 179.200 176.870 -0.381 0.000 1.078 157 L CA 1.364 55.876 54.840 -0.546 0.000 0.749 157 L CB -0.820 40.520 42.059 -1.198 0.000 0.901 157 L HN 0.386 nan 8.230 nan 0.000 0.433 158 C N -0.370 118.788 119.300 -0.236 0.000 2.466 158 C HA -0.057 4.402 4.460 -0.002 0.000 0.278 158 C C 2.709 177.703 174.990 0.006 0.000 1.288 158 C CA -0.101 58.899 59.018 -0.030 0.000 1.722 158 C CB -0.469 27.268 27.740 -0.005 0.000 2.017 158 C HN 0.402 nan 8.230 nan 0.000 0.488 159 I N 2.547 123.100 120.570 -0.029 0.000 2.394 159 I HA -0.123 4.046 4.170 -0.002 0.000 0.251 159 I C 2.698 178.817 176.117 0.003 0.000 1.136 159 I CA 2.025 63.318 61.300 -0.011 0.000 1.425 159 I CB -1.502 36.480 38.000 -0.031 0.000 1.079 159 I HN 0.456 nan 8.210 nan 0.000 0.425 160 S N 1.168 116.863 115.700 -0.008 0.000 2.419 160 S HA -0.194 4.275 4.470 -0.002 0.000 0.235 160 S C 2.049 176.691 174.600 0.071 0.000 1.019 160 S CA 0.810 59.022 58.200 0.020 0.000 0.982 160 S CB -0.557 62.650 63.200 0.011 0.000 0.789 160 S HN 0.429 nan 8.310 nan 0.000 0.490 161 R N 1.175 121.729 120.500 0.090 0.000 2.193 161 R HA 0.003 4.342 4.340 -0.002 0.000 0.229 161 R C 2.462 178.804 176.300 0.069 0.000 1.110 161 R CA 1.416 57.577 56.100 0.102 0.000 0.988 161 R CB -0.329 30.047 30.300 0.128 0.000 0.871 161 R HN 0.670 nan 8.270 nan 0.000 0.458 162 Q N 0.024 119.859 119.800 0.058 0.000 2.436 162 Q HA -0.002 4.336 4.340 -0.002 0.000 0.209 162 Q C -0.103 175.929 176.000 0.053 0.000 0.965 162 Q CA 0.582 56.413 55.803 0.046 0.000 0.910 162 Q CB 0.546 29.307 28.738 0.039 0.000 0.980 162 Q HN 0.083 nan 8.270 nan 0.000 0.491 163 V N 2.135 122.096 119.914 0.080 0.000 2.305 163 V HA 0.156 4.275 4.120 -0.002 0.000 0.275 163 V C -0.365 175.810 176.094 0.135 0.000 1.020 163 V CA -0.585 61.787 62.300 0.121 0.000 0.811 163 V CB 1.199 33.132 31.823 0.184 0.000 1.031 163 V HN 0.125 nan 8.190 nan 0.000 0.439 164 E N 2.745 122.960 120.200 0.026 0.000 2.398 164 E HA 0.564 4.913 4.350 -0.002 0.000 0.263 164 E C 0.681 177.186 176.600 -0.158 0.000 1.046 164 E CA 0.694 57.077 56.400 -0.029 0.000 0.908 164 E CB 1.143 30.808 29.700 -0.059 0.000 0.963 164 E HN 0.980 nan 8.360 nan 0.000 0.431 165 G N 1.658 110.418 108.800 -0.067 0.000 2.340 165 G HA2 -0.105 3.853 3.960 -0.002 0.000 0.527 165 G HA3 -0.105 3.853 3.960 -0.002 0.000 0.527 165 G C -1.178 173.813 174.900 0.151 0.000 1.381 165 G CA -1.081 43.961 45.100 -0.098 0.000 1.001 165 G HN 0.477 nan 8.290 nan 0.000 0.626 166 E N 0.578 120.882 120.200 0.174 0.000 2.413 166 E HA 0.427 4.776 4.350 -0.002 0.000 0.263 166 E C 0.515 177.279 176.600 0.274 0.000 1.015 166 E CA 0.569 57.089 56.400 0.200 0.000 0.916 166 E CB 0.666 30.474 29.700 0.179 0.000 0.947 166 E HN 0.688 nan 8.360 nan 0.000 0.440 167 K N 0.952 121.461 120.400 0.181 0.000 2.556 167 K HA 0.575 4.894 4.320 -0.002 0.000 0.289 167 K C -1.225 175.433 176.600 0.098 0.000 1.040 167 K CA -0.853 55.504 56.287 0.117 0.000 0.894 167 K CB 1.053 33.612 32.500 0.100 0.000 1.547 167 K HN 0.315 nan 8.250 nan 0.000 0.417 168 I N 1.650 122.256 120.570 0.060 0.000 2.478 168 I HA 0.359 4.528 4.170 -0.002 0.000 0.287 168 I C -1.222 174.917 176.117 0.037 0.000 1.042 168 I CA -0.883 60.465 61.300 0.080 0.000 1.067 168 I CB 1.755 39.819 38.000 0.106 0.000 1.233 168 I HN 0.351 nan 8.210 nan 0.000 0.431 169 L N 7.531 128.787 121.223 0.054 0.000 2.376 169 L HA 0.650 4.989 4.340 -0.002 0.000 0.275 169 L C -0.869 176.013 176.870 0.020 0.000 0.987 169 L CA -0.477 54.371 54.840 0.013 0.000 0.828 169 L CB 2.086 44.153 42.059 0.013 0.000 1.249 169 L HN 0.468 nan 8.230 nan 0.000 0.409 170 I N 1.745 122.302 120.570 -0.022 0.000 2.512 170 I HA 0.273 4.442 4.170 -0.002 0.000 0.287 170 I C -0.430 175.665 176.117 -0.035 0.000 1.069 170 I CA -0.244 61.048 61.300 -0.013 0.000 1.056 170 I CB 2.300 40.279 38.000 -0.034 0.000 1.229 170 I HN 0.461 nan 8.210 nan 0.000 0.429 171 S N 7.244 122.938 115.700 -0.011 0.000 2.410 171 S HA 0.537 5.006 4.470 -0.002 0.000 0.304 171 S C 0.022 174.628 174.600 0.011 0.000 1.095 171 S CA -0.647 57.546 58.200 -0.012 0.000 1.089 171 S CB 0.601 63.802 63.200 0.002 0.000 0.968 171 S HN 0.448 nan 8.310 nan 0.000 0.480 172 M N 2.493 122.092 119.600 -0.002 0.000 2.227 172 M HA 0.539 5.018 4.480 -0.002 0.000 0.316 172 M C 0.943 177.270 176.300 0.045 0.000 1.144 172 M CA 0.235 55.550 55.300 0.024 0.000 1.121 172 M CB 0.520 33.133 32.600 0.022 0.000 1.440 172 M HN 0.865 nan 8.290 nan 0.000 0.473 173 G N 1.073 109.903 108.800 0.051 0.000 2.663 173 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.686 173 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.686 173 G C -0.230 174.685 174.900 0.026 0.000 1.288 173 G CA -0.471 44.656 45.100 0.045 0.000 0.836 173 G HN 0.758 nan 8.290 nan 0.000 0.584 174 D N -0.588 119.793 120.400 -0.032 0.000 2.116 174 D HA -0.126 4.513 4.640 -0.002 0.000 0.193 174 D C 2.138 178.381 176.300 -0.095 0.000 0.998 174 D CA 2.127 56.068 54.000 -0.098 0.000 0.836 174 D CB -0.092 40.579 40.800 -0.215 0.000 0.951 174 D HN 0.477 nan 8.370 nan 0.000 0.449 175 Y N 0.870 121.105 120.300 -0.109 0.000 2.165 175 Y HA -0.087 4.462 4.550 -0.001 0.000 0.286 175 Y C 2.593 178.496 175.900 0.005 0.000 1.155 175 Y CA 1.440 59.414 58.100 -0.211 0.000 1.164 175 Y CB -0.606 37.636 38.460 -0.364 0.000 0.978 175 Y HN 0.002 nan 8.280 nan 0.000 0.513 176 G N -0.967 107.929 108.800 0.161 0.000 2.920 176 G HA2 -0.122 3.837 3.960 -0.002 0.000 0.208 176 G HA3 -0.122 3.837 3.960 -0.002 0.000 0.208 176 G C 1.572 176.535 174.900 0.105 0.000 1.159 176 G CA 0.108 45.281 45.100 0.121 0.000 0.784 176 G HN 0.295 nan 8.290 nan 0.000 0.535 177 K N 0.062 120.525 120.400 0.105 0.000 2.059 177 K HA -0.187 4.132 4.320 -0.002 0.000 0.212 177 K C 2.215 178.865 176.600 0.082 0.000 1.050 177 K CA 1.407 57.744 56.287 0.083 0.000 0.927 177 K CB -0.203 32.340 32.500 0.073 0.000 0.714 177 K HN 0.271 nan 8.250 nan 0.000 0.447 178 I N 1.257 121.885 120.570 0.097 0.000 2.423 178 I HA -0.268 3.900 4.170 -0.002 0.000 0.254 178 I C 1.977 178.134 176.117 0.066 0.000 1.151 178 I CA 1.802 63.139 61.300 0.063 0.000 1.421 178 I CB -0.382 37.654 38.000 0.060 0.000 1.079 178 I HN 0.308 nan 8.210 nan 0.000 0.431 179 S N 0.220 115.965 115.700 0.075 0.000 2.442 179 S HA -0.177 4.292 4.470 -0.002 0.000 0.236 179 S C 2.131 176.789 174.600 0.096 0.000 1.007 179 S CA 0.755 58.997 58.200 0.069 0.000 0.965 179 S CB -0.671 62.551 63.200 0.037 0.000 0.773 179 S HN 0.546 nan 8.310 nan 0.000 0.504 180 R N -0.145 120.410 120.500 0.092 0.000 2.189 180 R HA 0.177 4.516 4.340 -0.002 0.000 0.218 180 R C 2.019 178.390 176.300 0.118 0.000 1.074 180 R CA 1.101 57.264 56.100 0.106 0.000 0.991 180 R CB -0.301 30.056 30.300 0.096 0.000 0.883 180 R HN 0.445 nan 8.270 nan 0.000 0.457 181 L N -1.128 120.160 121.223 0.109 0.000 2.467 181 L HA 0.309 4.648 4.340 -0.002 0.000 0.213 181 L C 1.788 178.790 176.870 0.219 0.000 1.053 181 L CA 1.060 55.977 54.840 0.129 0.000 0.847 181 L CB 0.146 42.206 42.059 0.001 0.000 1.075 181 L HN -0.044 nan 8.230 nan 0.000 0.479 182 A N -0.666 122.259 122.820 0.175 0.000 2.178 182 A HA 0.276 4.595 4.320 -0.002 0.000 0.211 182 A C 2.102 179.920 177.584 0.390 0.000 1.157 182 A CA 0.603 52.801 52.037 0.269 0.000 0.780 182 A CB -1.055 18.067 19.000 0.204 0.000 0.828 182 A HN 0.451 nan 8.150 nan 0.000 0.476 183 G N -0.909 108.074 108.800 0.305 0.000 2.450 183 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.220 183 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.220 183 G C 1.411 176.506 174.900 0.324 0.000 1.130 183 G CA 1.307 46.594 45.100 0.312 0.000 0.760 183 G HN 0.545 nan 8.290 nan 0.000 0.557 184 Y N 2.002 122.359 120.300 0.095 0.000 2.151 184 Y HA -0.237 4.311 4.550 -0.002 0.000 0.284 184 Y C 2.848 178.707 175.900 -0.069 0.000 1.166 184 Y CA 1.719 59.775 58.100 -0.073 0.000 1.163 184 Y CB -0.532 37.690 38.460 -0.396 0.000 0.974 184 Y HN 0.169 nan 8.280 nan 0.000 0.511 185 V N -2.691 117.146 119.914 -0.129 0.000 2.913 185 V HA -0.178 3.941 4.120 -0.002 0.000 0.260 185 V C 1.526 177.337 176.094 -0.472 0.000 1.098 185 V CA 1.606 63.692 62.300 -0.357 0.000 1.121 185 V CB -1.349 30.304 31.823 -0.283 0.000 0.714 185 V HN 0.241 nan 8.190 nan 0.000 0.487 186 F N 1.755 121.663 119.950 -0.069 0.000 2.693 186 F HA 0.640 5.166 4.527 -0.002 0.000 0.303 186 F C 1.920 177.692 175.800 -0.045 0.000 1.097 186 F CA 0.512 58.488 58.000 -0.040 0.000 1.330 186 F CB 0.338 39.337 39.000 -0.001 0.000 1.067 186 F HN 0.380 nan 8.300 nan 0.000 0.565 187 G N -0.145 108.659 108.800 0.008 0.000 2.179 187 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.220 187 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.220 187 G C 0.345 175.301 174.900 0.092 0.000 0.990 187 G CA 0.089 45.195 45.100 0.010 0.000 0.646 187 G HN 0.285 nan 8.290 nan 0.000 0.517 188 S N 0.526 116.311 115.700 0.143 0.000 2.430 188 S HA 0.413 4.882 4.470 -0.002 0.000 0.282 188 S C 1.841 176.569 174.600 0.214 0.000 1.186 188 S CA 0.291 58.591 58.200 0.166 0.000 1.060 188 S CB 1.001 64.301 63.200 0.167 0.000 0.966 188 S HN 1.446 nan 8.310 nan 0.000 0.501 189 V N 4.332 124.348 119.914 0.171 0.000 3.129 189 V HA 0.408 4.527 4.120 -0.002 0.000 0.259 189 V C 0.456 176.582 176.094 0.054 0.000 1.116 189 V CA 0.735 63.130 62.300 0.158 0.000 1.127 189 V CB -0.749 31.162 31.823 0.146 0.000 0.742 189 V HN 0.745 nan 8.190 nan 0.000 0.474 190 I N -0.064 120.522 120.570 0.027 0.000 2.619 190 I HA 0.518 4.687 4.170 -0.002 0.000 0.292 190 I C -0.500 175.592 176.117 -0.041 0.000 1.100 190 I CA -0.242 61.000 61.300 -0.096 0.000 1.043 190 I CB 2.344 40.205 38.000 -0.232 0.000 1.239 190 I HN 0.013 nan 8.210 nan 0.000 0.420 191 T N 4.384 118.869 114.554 -0.116 0.000 2.885 191 T HA 0.614 4.963 4.350 -0.002 0.000 0.285 191 T C -1.348 173.286 174.700 -0.110 0.000 1.019 191 T CA -0.269 61.845 62.100 0.024 0.000 1.010 191 T CB 0.768 69.666 68.868 0.049 0.000 1.022 191 T HN 0.305 nan 8.240 nan 0.000 0.466 192 Y N 1.620 121.927 120.300 0.011 0.000 2.360 192 Y HA 0.599 5.148 4.550 -0.002 0.000 0.337 192 Y C 0.485 176.398 175.900 0.022 0.000 1.039 192 Y CA -0.814 57.294 58.100 0.013 0.000 1.109 192 Y CB 1.349 39.821 38.460 0.021 0.000 1.201 192 Y HN 0.624 nan 8.280 nan 0.000 0.458 193 C N 1.110 120.483 119.300 0.121 0.000 2.848 193 C HA 0.665 5.124 4.460 -0.002 0.000 0.317 193 C C -0.110 174.926 174.990 0.077 0.000 1.260 193 C CA -1.151 57.917 59.018 0.083 0.000 1.656 193 C CB 1.595 29.359 27.740 0.040 0.000 2.174 193 C HN 0.918 nan 8.230 nan 0.000 0.479 194 S N 0.741 116.477 115.700 0.059 0.000 2.610 194 S HA 0.430 4.899 4.470 -0.002 0.000 0.273 194 S C 0.589 175.206 174.600 0.027 0.000 1.274 194 S CA -0.503 57.726 58.200 0.047 0.000 1.023 194 S CB 0.703 63.928 63.200 0.041 0.000 0.962 194 S HN 0.647 nan 8.310 nan 0.000 0.523 195 L N 0.688 121.921 121.223 0.016 0.000 1.994 195 L HA 0.194 4.533 4.340 -0.002 0.000 0.208 195 L C 0.871 177.740 176.870 -0.001 0.000 1.071 195 L CA 1.892 56.731 54.840 -0.002 0.000 0.745 195 L CB -0.665 41.383 42.059 -0.017 0.000 0.892 195 L HN 0.767 nan 8.230 nan 0.000 0.431 201 P HA 0.341 nan 4.420 nan 0.000 0.260 201 P C 1.139 178.448 177.300 0.015 0.000 1.172 201 P CA 2.350 65.452 63.100 0.003 0.000 0.760 201 P CB 0.477 32.172 31.700 -0.007 0.000 0.773 202 G N 1.819 110.628 108.800 0.014 0.000 2.234 202 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.235 202 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.235 202 G C 0.200 175.126 174.900 0.042 0.000 0.997 202 G CA -0.379 44.738 45.100 0.029 0.000 0.623 202 G HN 0.572 nan 8.290 nan 0.000 0.514 203 Q N -0.060 119.765 119.800 0.042 0.000 2.417 203 Q HA 0.642 4.981 4.340 -0.002 0.000 0.241 203 Q C 0.088 176.117 176.000 0.048 0.000 1.008 203 Q CA 0.294 56.128 55.803 0.052 0.000 0.901 203 Q CB 1.147 29.915 28.738 0.049 0.000 1.259 203 Q HN 0.505 nan 8.270 nan 0.000 0.489 204 I N 1.880 122.482 120.570 0.055 0.000 2.533 204 I HA 0.317 4.486 4.170 -0.002 0.000 0.290 204 I C -2.413 173.731 176.117 0.044 0.000 1.056 204 I CA -2.669 58.661 61.300 0.049 0.000 1.057 204 I CB 2.154 40.188 38.000 0.056 0.000 1.240 204 I HN 0.312 nan 8.210 nan 0.000 0.423 205 P HA 0.043 nan 4.420 nan 0.000 0.271 205 P C 0.562 177.878 177.300 0.026 0.000 1.218 205 P CA -0.366 62.751 63.100 0.027 0.000 0.780 205 P CB 0.779 32.492 31.700 0.021 0.000 0.901 206 L N 3.827 125.060 121.223 0.018 0.000 1.997 206 L HA -0.241 4.098 4.340 -0.002 0.000 0.216 206 L C 2.001 178.879 176.870 0.012 0.000 1.074 206 L CA 2.071 56.918 54.840 0.011 0.000 0.763 206 L CB -1.273 40.785 42.059 -0.002 0.000 0.890 206 L HN 0.447 nan 8.230 nan 0.000 0.434 207 E N -0.739 119.467 120.200 0.010 0.000 2.097 207 E HA -0.277 4.072 4.350 -0.002 0.000 0.196 207 E C 2.065 178.678 176.600 0.021 0.000 1.000 207 E CA 1.796 58.202 56.400 0.011 0.000 0.804 207 E CB -0.083 29.622 29.700 0.008 0.000 0.740 207 E HN 0.662 nan 8.360 nan 0.000 0.454 208 E N -0.195 120.021 120.200 0.026 0.000 2.072 208 E HA -0.216 4.133 4.350 -0.002 0.000 0.191 208 E C 1.976 178.607 176.600 0.051 0.000 0.985 208 E CA 1.168 57.591 56.400 0.038 0.000 0.801 208 E CB -0.097 29.627 29.700 0.039 0.000 0.750 208 E HN 0.180 nan 8.360 nan 0.000 0.452 209 M N 0.591 120.220 119.600 0.048 0.000 2.175 209 M HA -0.110 4.369 4.480 -0.002 0.000 0.264 209 M C 2.008 178.344 176.300 0.060 0.000 1.063 209 M CA 1.153 56.489 55.300 0.060 0.000 1.119 209 M CB 0.023 32.652 32.600 0.049 0.000 1.377 209 M HN -0.077 nan 8.290 nan 0.000 0.415 210 V N 0.152 120.089 119.914 0.038 0.000 2.407 210 V HA -0.240 3.879 4.120 -0.002 0.000 0.248 210 V C 2.351 178.470 176.094 0.042 0.000 1.055 210 V CA 2.156 64.475 62.300 0.032 0.000 1.049 210 V CB -0.868 30.964 31.823 0.015 0.000 0.662 210 V HN 0.542 nan 8.190 nan 0.000 0.455 211 E N 0.363 120.588 120.200 0.042 0.000 2.072 211 E HA -0.151 4.198 4.350 -0.002 0.000 0.190 211 E C 2.049 178.686 176.600 0.062 0.000 0.982 211 E CA 1.316 57.739 56.400 0.037 0.000 0.803 211 E CB -0.338 29.379 29.700 0.028 0.000 0.755 211 E HN 0.545 nan 8.360 nan 0.000 0.453 212 L N 0.191 121.477 121.223 0.106 0.000 2.046 212 L HA -0.128 4.211 4.340 -0.002 0.000 0.208 212 L C 2.836 179.850 176.870 0.240 0.000 1.077 212 L CA 1.557 56.517 54.840 0.201 0.000 0.747 212 L CB -0.445 41.734 42.059 0.201 0.000 0.896 212 L HN 0.149 nan 8.230 nan 0.000 0.432 213 R N 1.356 121.968 120.500 0.186 0.000 2.073 213 R HA -0.224 4.115 4.340 -0.002 0.000 0.234 213 R C 2.380 178.793 176.300 0.188 0.000 1.134 213 R CA 2.063 58.309 56.100 0.243 0.000 0.952 213 R CB -0.111 30.287 30.300 0.163 0.000 0.850 213 R HN 0.425 nan 8.270 nan 0.000 0.433 214 K N 0.256 120.714 120.400 0.096 0.000 2.148 214 K HA -0.152 4.167 4.320 -0.002 0.000 0.204 214 K C 2.031 178.622 176.600 -0.014 0.000 1.050 214 K CA 1.545 57.862 56.287 0.049 0.000 0.942 214 K CB -0.150 32.363 32.500 0.022 0.000 0.724 214 K HN 0.081 nan 8.250 nan 0.000 0.446 215 K N 0.018 120.379 120.400 -0.065 0.000 2.103 215 K HA -0.068 4.251 4.320 -0.002 0.000 0.204 215 K C 1.160 177.495 176.600 -0.442 0.000 1.052 215 K CA 1.169 57.299 56.287 -0.261 0.000 0.945 215 K CB -0.008 32.279 32.500 -0.354 0.000 0.722 215 K HN 0.201 nan 8.250 nan 0.000 0.443 216 F N -0.745 119.082 119.950 -0.205 0.000 2.656 216 F HA 0.165 4.691 4.527 -0.001 0.000 0.291 216 F C 0.118 175.605 175.800 -0.521 0.000 1.122 216 F CA -0.223 57.528 58.000 -0.417 0.000 1.427 216 F CB 0.325 38.934 39.000 -0.652 0.000 1.125 216 F HN -0.151 nan 8.300 nan 0.000 0.583 217 Y N 0.655 121.073 120.300 0.197 0.000 2.341 217 Y HA 0.408 4.957 4.550 -0.002 0.000 0.337 217 Y C 0.608 176.565 175.900 0.095 0.000 1.014 217 Y CA -1.842 56.354 58.100 0.159 0.000 1.111 217 Y CB 0.574 39.124 38.460 0.150 0.000 1.194 217 Y HN -0.234 nan 8.280 nan 0.000 0.462 218 R N 3.411 124.078 120.500 0.278 0.000 2.570 218 R HA 0.210 4.549 4.340 -0.002 0.000 0.277 218 R C -0.547 175.833 176.300 0.135 0.000 1.039 218 R CA -0.079 56.117 56.100 0.160 0.000 1.065 218 R CB 0.249 30.635 30.300 0.143 0.000 0.964 218 R HN 0.781 nan 8.270 nan 0.000 0.428 219 L N 0.000 121.274 121.223 0.085 0.000 2.949 219 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 219 L CA 0.000 54.879 54.840 0.064 0.000 0.813 219 L CB 0.000 42.084 42.059 0.042 0.000 0.961 219 L HN 0.000 nan 8.230 nan 0.000 0.502