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 3klj_1_A DATA FIRST_RESID 2 DATA SEQUENCE KSTKILILGA GPAGFSAAKA ALGKcDDITM INSEKYLPYY RPRLNEIIAK DATA SEQUENCE NKSIDDILIK KNDWYEKNNI KVITSEFATS IDPNNKLVTL KSGEKIKYEK DATA SEQUENCE LIIASGSIAN KIKVPHADEI FSLYSYDDAL KIKDECKNKG KAFIIGGGIL DATA SEQUENCE GIELAQAIID SGTPASIGII LEYPLERQLD RDGGLFLKDK LDRLGIKIYT DATA SEQUENCE NSNFEEMGDL IRSSCVITAV GVKPNLDFIK DTEIASKRGI LVNDHMETSI DATA SEQUENCE KDIYACGDVA EFYGKNPGLI NIANKQGEVA GLNAcGEDAS YSEIIPSPIL DATA SEQUENCE KVSGISIISC GDIENNKPSK VFRSTQEDKY IVCMLKENKI DAAAVIGDVS DATA SEQUENCE LGTKLKKAID SSKSFDNISS LDAILNNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.607 176.600 0.011 0.000 0.988 2 K CA 0.000 56.292 56.287 0.008 0.000 0.838 2 K CB 0.000 32.506 32.500 0.010 0.000 1.064 3 S N -0.030 115.677 115.700 0.012 0.000 2.546 3 S HA 0.806 5.282 4.470 0.009 0.000 0.272 3 S C -0.739 173.875 174.600 0.025 0.000 1.140 3 S CA -0.530 57.680 58.200 0.017 0.000 0.920 3 S CB 1.767 64.967 63.200 0.000 0.000 1.083 3 S HN 0.618 nan 8.310 nan 0.000 0.476 4 T N -0.152 114.429 114.554 0.044 0.000 2.887 4 T HA 0.546 4.901 4.350 0.009 0.000 0.292 4 T C 0.629 175.366 174.700 0.062 0.000 1.087 4 T CA -0.896 61.231 62.100 0.045 0.000 1.009 4 T CB 1.899 70.794 68.868 0.044 0.000 1.203 4 T HN 0.681 nan 8.240 nan 0.000 0.518 5 K N -0.109 120.320 120.400 0.047 0.000 1.995 5 K HA 0.242 4.568 4.320 0.009 0.000 0.207 5 K C 0.292 176.938 176.600 0.077 0.000 1.041 5 K CA 0.748 57.068 56.287 0.055 0.000 0.942 5 K CB -0.053 32.464 32.500 0.028 0.000 0.731 5 K HN 0.648 nan 8.250 nan 0.000 0.439 6 I N 2.935 123.530 120.570 0.042 0.000 2.330 6 I HA 0.187 4.363 4.170 0.009 0.000 0.289 6 I C -0.659 175.466 176.117 0.014 0.000 1.001 6 I CA -0.580 60.732 61.300 0.019 0.000 1.193 6 I CB 1.559 39.545 38.000 -0.023 0.000 1.345 6 I HN 0.192 nan 8.210 nan 0.000 0.461 7 L N 7.686 128.910 121.223 0.002 0.000 2.272 7 L HA 0.548 4.894 4.340 0.009 0.000 0.289 7 L C -0.545 176.275 176.870 -0.084 0.000 1.032 7 L CA -0.608 54.213 54.840 -0.031 0.000 0.810 7 L CB 1.456 43.495 42.059 -0.033 0.000 1.205 7 L HN 0.554 nan 8.230 nan 0.000 0.422 8 I N 5.997 126.529 120.570 -0.062 0.000 2.355 8 I HA 0.244 4.420 4.170 0.009 0.000 0.288 8 I C -0.227 175.838 176.117 -0.087 0.000 0.999 8 I CA -0.342 60.918 61.300 -0.066 0.000 1.163 8 I CB 1.910 39.891 38.000 -0.031 0.000 1.316 8 I HN 0.458 nan 8.210 nan 0.000 0.454 9 L N 7.549 128.699 121.223 -0.121 0.000 2.302 9 L HA 0.644 4.989 4.340 0.009 0.000 0.285 9 L C 0.261 177.042 176.870 -0.148 0.000 1.090 9 L CA 0.112 54.839 54.840 -0.189 0.000 0.866 9 L CB 0.230 42.122 42.059 -0.279 0.000 1.244 9 L HN 0.875 nan 8.230 nan 0.000 0.435 10 G N 3.399 112.126 108.800 -0.122 0.000 3.069 10 G HA2 0.110 4.075 3.960 0.009 0.000 0.686 10 G HA3 0.110 4.075 3.960 0.009 0.000 0.686 10 G C -0.608 174.281 174.900 -0.018 0.000 1.161 10 G CA -0.371 44.691 45.100 -0.063 0.000 0.804 10 G HN 0.951 nan 8.290 nan 0.000 0.608 11 A N 1.639 124.458 122.820 -0.001 0.000 3.215 11 A HA 0.846 5.171 4.320 0.009 0.000 0.320 11 A C 1.051 178.635 177.584 0.000 0.000 1.084 11 A CA 0.960 53.013 52.037 0.026 0.000 0.969 11 A CB 0.013 19.025 19.000 0.020 0.000 1.064 11 A HN 2.116 nan 8.150 nan 0.000 0.513 12 G N 0.061 108.850 108.800 -0.019 0.000 2.828 12 G HA2 0.538 4.503 3.960 0.009 0.000 0.244 12 G HA3 0.538 4.503 3.960 0.009 0.000 0.244 12 G C -1.658 173.228 174.900 -0.024 0.000 1.365 12 G CA -1.306 43.734 45.100 -0.101 0.000 1.041 12 G HN 0.112 nan 8.290 nan 0.000 0.560 13 P HA -0.069 nan 4.420 nan 0.000 0.216 13 P C 1.971 179.317 177.300 0.077 0.000 1.150 13 P CA 2.188 65.288 63.100 -0.001 0.000 0.837 13 P CB 0.126 31.753 31.700 -0.123 0.000 0.786 14 A N -0.174 122.657 122.820 0.018 0.000 1.855 14 A HA -0.037 4.289 4.320 0.009 0.000 0.215 14 A C 2.526 180.122 177.584 0.020 0.000 1.191 14 A CA 1.998 54.039 52.037 0.007 0.000 0.613 14 A CB -1.901 17.088 19.000 -0.019 0.000 0.829 14 A HN 0.250 nan 8.150 nan 0.000 0.442 15 G N -0.857 107.963 108.800 0.034 0.000 2.476 15 G HA2 -0.303 3.663 3.960 0.009 0.000 0.218 15 G HA3 -0.303 3.663 3.960 0.009 0.000 0.218 15 G C 1.495 176.444 174.900 0.081 0.000 1.164 15 G CA 1.342 46.466 45.100 0.041 0.000 0.768 15 G HN 0.536 nan 8.290 nan 0.000 0.560 16 F N 2.110 122.077 119.950 0.028 0.000 2.069 16 F HA -0.118 4.416 4.527 0.011 0.000 0.298 16 F C 2.872 178.697 175.800 0.041 0.000 1.113 16 F CA 2.034 60.074 58.000 0.066 0.000 1.214 16 F CB -0.503 38.514 39.000 0.027 0.000 0.978 16 F HN 0.153 nan 8.300 nan 0.000 0.474 17 S N 0.385 116.009 115.700 -0.128 0.000 2.383 17 S HA -0.187 4.289 4.470 0.009 0.000 0.229 17 S C 2.281 176.750 174.600 -0.219 0.000 1.030 17 S CA 1.070 59.142 58.200 -0.212 0.000 1.002 17 S CB -0.861 62.334 63.200 -0.009 0.000 0.829 17 S HN 0.593 nan 8.310 nan 0.000 0.467 18 A N 1.502 124.235 122.820 -0.144 0.000 1.877 18 A HA 0.109 4.435 4.320 0.009 0.000 0.216 18 A C 2.365 179.867 177.584 -0.137 0.000 1.186 18 A CA 1.728 53.687 52.037 -0.129 0.000 0.620 18 A CB -1.176 17.762 19.000 -0.103 0.000 0.822 18 A HN 0.517 nan 8.150 nan 0.000 0.443 19 A N -0.001 122.740 122.820 -0.130 0.000 1.865 19 A HA -0.233 4.093 4.320 0.009 0.000 0.217 19 A C 2.159 179.679 177.584 -0.107 0.000 1.191 19 A CA 2.230 54.222 52.037 -0.074 0.000 0.623 19 A CB -0.609 18.420 19.000 0.048 0.000 0.826 19 A HN 0.565 nan 8.150 nan 0.000 0.444 20 K N -0.395 119.850 120.400 -0.258 0.000 2.074 20 K HA -0.165 4.160 4.320 0.009 0.000 0.209 20 K C 2.111 178.651 176.600 -0.100 0.000 1.048 20 K CA 1.492 57.675 56.287 -0.172 0.000 0.926 20 K CB -0.358 31.868 32.500 -0.458 0.000 0.713 20 K HN 0.386 nan 8.250 nan 0.000 0.444 21 A N 0.821 123.565 122.820 -0.127 0.000 1.930 21 A HA -0.045 4.281 4.320 0.009 0.000 0.217 21 A C 2.274 179.813 177.584 -0.074 0.000 1.175 21 A CA 1.697 53.684 52.037 -0.084 0.000 0.627 21 A CB -0.673 18.274 19.000 -0.088 0.000 0.815 21 A HN 0.489 nan 8.150 nan 0.000 0.443 22 A N -0.705 122.064 122.820 -0.085 0.000 2.067 22 A HA 0.230 4.555 4.320 0.009 0.000 0.219 22 A C 1.088 178.635 177.584 -0.062 0.000 1.158 22 A CA 0.113 52.104 52.037 -0.075 0.000 0.661 22 A CB -0.525 18.428 19.000 -0.078 0.000 0.801 22 A HN 0.467 nan 8.150 nan 0.000 0.452 23 L N -0.801 120.384 121.223 -0.063 0.000 2.525 23 L HA 0.253 4.599 4.340 0.009 0.000 0.278 23 L C 1.736 178.570 176.870 -0.059 0.000 1.218 23 L CA 0.968 55.765 54.840 -0.072 0.000 0.878 23 L CB 0.347 42.356 42.059 -0.085 0.000 1.127 23 L HN 0.624 nan 8.230 nan 0.000 0.492 24 G N 2.214 110.976 108.800 -0.063 0.000 2.507 24 G HA2 -0.369 3.596 3.960 0.009 0.000 0.240 24 G HA3 -0.369 3.596 3.960 0.009 0.000 0.240 24 G C 1.182 176.059 174.900 -0.038 0.000 1.119 24 G CA 0.679 45.750 45.100 -0.048 0.000 0.664 24 G HN 0.673 nan 8.290 nan 0.000 0.516 25 K N -0.374 120.004 120.400 -0.038 0.000 2.067 25 K HA 0.237 4.562 4.320 0.009 0.000 0.203 25 K C 1.066 177.647 176.600 -0.031 0.000 1.048 25 K CA 1.257 57.525 56.287 -0.032 0.000 0.954 25 K CB 0.082 32.562 32.500 -0.034 0.000 0.737 25 K HN 0.439 nan 8.250 nan 0.000 0.444 26 c N 2.491 121.068 118.600 -0.037 0.000 2.391 26 c HA 0.201 4.777 4.570 0.009 0.000 0.339 26 c C 0.643 174.714 174.090 -0.033 0.000 1.205 26 c CA -0.877 55.433 56.329 -0.031 0.000 1.937 26 c CB 1.229 43.719 42.510 -0.034 0.000 2.341 26 c HN 0.572 nan 8.230 nan 0.000 0.516 27 D N -0.118 120.267 120.400 -0.025 0.000 2.440 27 D HA 0.102 4.747 4.640 0.009 0.000 0.216 27 D C -0.415 175.873 176.300 -0.021 0.000 1.150 27 D CA 0.290 54.274 54.000 -0.028 0.000 0.832 27 D CB 0.024 40.809 40.800 -0.025 0.000 0.992 27 D HN 0.519 nan 8.370 nan 0.000 0.502 28 D N 0.646 121.038 120.400 -0.014 0.000 2.381 28 D HA 0.295 4.941 4.640 0.009 0.000 0.245 28 D C -1.176 175.126 176.300 0.003 0.000 1.297 28 D CA -0.338 53.660 54.000 -0.003 0.000 0.931 28 D CB 0.177 40.979 40.800 0.003 0.000 1.334 28 D HN 0.091 nan 8.370 nan 0.000 0.535 29 I N 1.634 122.206 120.570 0.002 0.000 2.406 29 I HA 0.421 4.597 4.170 0.009 0.000 0.290 29 I C -0.007 176.125 176.117 0.025 0.000 0.999 29 I CA -0.463 60.843 61.300 0.010 0.000 1.124 29 I CB 2.324 40.327 38.000 0.006 0.000 1.289 29 I HN 0.032 nan 8.210 nan 0.000 0.441 30 T N 6.990 121.558 114.554 0.022 0.000 2.848 30 T HA 0.598 4.954 4.350 0.009 0.000 0.285 30 T C -0.372 174.336 174.700 0.013 0.000 0.995 30 T CA -0.626 61.487 62.100 0.022 0.000 0.970 30 T CB 1.406 70.285 68.868 0.017 0.000 0.976 30 T HN 0.380 nan 8.240 nan 0.000 0.441 31 M N 3.593 123.203 119.600 0.016 0.000 2.294 31 M HA 0.529 5.015 4.480 0.009 0.000 0.335 31 M C -0.772 175.513 176.300 -0.025 0.000 1.079 31 M CA -0.688 54.613 55.300 0.002 0.000 0.982 31 M CB 1.641 34.261 32.600 0.033 0.000 1.651 31 M HN 0.406 nan 8.290 nan 0.000 0.437 32 I N 2.872 123.413 120.570 -0.048 0.000 2.336 32 I HA 0.330 4.506 4.170 0.009 0.000 0.292 32 I C -0.367 175.714 176.117 -0.062 0.000 0.991 32 I CA -0.356 60.906 61.300 -0.064 0.000 1.227 32 I CB 1.227 39.163 38.000 -0.106 0.000 1.366 32 I HN 0.644 nan 8.210 nan 0.000 0.466 33 N N 2.479 121.157 118.700 -0.036 0.000 2.295 33 N HA 0.206 4.952 4.740 0.009 0.000 0.293 33 N C 0.606 176.134 175.510 0.030 0.000 1.040 33 N CA -0.439 52.606 53.050 -0.008 0.000 0.840 33 N CB 1.726 40.216 38.487 0.004 0.000 1.468 33 N HN 0.533 nan 8.380 nan 0.000 0.478 34 S N 1.648 117.396 115.700 0.079 0.000 2.423 34 S HA 0.006 4.482 4.470 0.009 0.000 0.231 34 S C 0.360 175.028 174.600 0.113 0.000 1.014 34 S CA 0.618 58.915 58.200 0.162 0.000 0.965 34 S CB -0.322 63.072 63.200 0.325 0.000 0.785 34 S HN 0.664 nan 8.310 nan 0.000 0.495 35 E N 1.516 121.782 120.200 0.110 0.000 2.345 35 E HA 0.204 4.559 4.350 0.009 0.000 0.259 35 E C 0.408 176.975 176.600 -0.054 0.000 1.117 35 E CA -0.437 56.019 56.400 0.092 0.000 0.913 35 E CB 0.513 30.373 29.700 0.267 0.000 1.057 35 E HN 0.535 nan 8.360 nan 0.000 0.432 36 K N 0.408 120.626 120.400 -0.303 0.000 2.437 36 K HA 0.091 4.416 4.320 0.009 0.000 0.198 36 K C -0.536 175.737 176.600 -0.546 0.000 1.024 36 K CA 0.261 56.277 56.287 -0.452 0.000 1.148 36 K CB 0.038 32.235 32.500 -0.505 0.000 0.860 36 K HN 0.292 nan 8.250 nan 0.000 0.515 37 Y N 0.618 120.966 120.300 0.080 0.000 2.468 37 Y HA 0.314 4.869 4.550 0.009 0.000 0.342 37 Y C 0.304 176.252 175.900 0.080 0.000 1.021 37 Y CA -1.946 56.191 58.100 0.061 0.000 1.079 37 Y CB 0.697 39.181 38.460 0.040 0.000 1.226 37 Y HN -0.239 nan 8.280 nan 0.000 0.460 38 L N 3.388 124.723 121.223 0.186 0.000 2.479 38 L HA 0.190 4.535 4.340 0.009 0.000 0.270 38 L C -2.082 174.893 176.870 0.175 0.000 1.236 38 L CA -2.346 52.540 54.840 0.078 0.000 0.823 38 L CB -0.668 41.415 42.059 0.041 0.000 1.098 38 L HN 0.447 nan 8.230 nan 0.000 0.500 39 P HA 0.021 nan 4.420 nan 0.000 0.261 39 P C -1.494 175.818 177.300 0.019 0.000 1.173 39 P CA 0.637 63.743 63.100 0.011 0.000 0.760 39 P CB -0.023 31.716 31.700 0.065 0.000 0.783 40 Y N 0.598 120.869 120.300 -0.049 0.000 2.576 40 Y HA 0.506 5.062 4.550 0.010 0.000 0.346 40 Y C -0.790 175.084 175.900 -0.043 0.000 1.018 40 Y CA -1.845 56.216 58.100 -0.065 0.000 1.050 40 Y CB 0.751 39.159 38.460 -0.087 0.000 1.280 40 Y HN 0.203 nan 8.280 nan 0.000 0.474 41 Y N 3.822 124.160 120.300 0.065 0.000 2.530 41 Y HA 0.207 4.763 4.550 0.009 0.000 0.340 41 Y C 1.845 177.789 175.900 0.073 0.000 1.247 41 Y CA 0.070 58.169 58.100 -0.001 0.000 1.727 41 Y CB 0.014 38.458 38.460 -0.028 0.000 1.613 41 Y HN 0.860 nan 8.280 nan 0.000 0.464 42 R N 3.130 123.576 120.500 -0.091 0.000 2.119 42 R HA -0.187 4.159 4.340 0.009 0.000 0.246 42 R C -0.944 175.349 176.300 -0.012 0.000 1.146 42 R CA 1.925 58.012 56.100 -0.021 0.000 0.962 42 R CB -0.895 29.252 30.300 -0.255 0.000 0.863 42 R HN 0.460 nan 8.270 nan 0.000 0.442 43 P HA -0.121 nan 4.420 nan 0.000 0.226 43 P C -0.011 177.367 177.300 0.131 0.000 1.146 43 P CA 1.190 64.301 63.100 0.018 0.000 0.773 43 P CB -0.014 31.697 31.700 0.019 0.000 0.772 44 R N -1.055 119.572 120.500 0.212 0.000 2.334 44 R HA 0.220 4.566 4.340 0.009 0.000 0.220 44 R C 1.712 178.067 176.300 0.092 0.000 0.917 44 R CA -0.040 56.151 56.100 0.153 0.000 1.073 44 R CB -0.487 29.906 30.300 0.155 0.000 1.056 44 R HN 0.313 nan 8.270 nan 0.000 0.506 45 L N 1.514 122.789 121.223 0.086 0.000 2.127 45 L HA -0.260 4.085 4.340 0.009 0.000 0.211 45 L C 1.629 178.510 176.870 0.019 0.000 1.089 45 L CA 1.779 56.652 54.840 0.055 0.000 0.757 45 L CB -0.601 41.488 42.059 0.051 0.000 0.899 45 L HN 0.354 nan 8.230 nan 0.000 0.434 46 N N -0.373 118.339 118.700 0.021 0.000 2.272 46 N HA -0.229 4.516 4.740 0.009 0.000 0.185 46 N C 1.454 176.965 175.510 0.002 0.000 1.014 46 N CA 1.232 54.286 53.050 0.006 0.000 0.870 46 N CB -0.335 38.160 38.487 0.013 0.000 0.975 46 N HN 0.408 nan 8.380 nan 0.000 0.433 47 E N -0.046 120.161 120.200 0.011 0.000 2.216 47 E HA -0.012 4.343 4.350 0.009 0.000 0.192 47 E C 1.415 178.013 176.600 -0.003 0.000 0.988 47 E CA 0.291 56.692 56.400 0.003 0.000 0.834 47 E CB 0.040 29.743 29.700 0.006 0.000 0.772 47 E HN 0.368 nan 8.360 nan 0.000 0.479 48 I N 1.101 121.672 120.570 0.002 0.000 2.226 48 I HA -0.255 3.921 4.170 0.009 0.000 0.245 48 I C 2.285 178.378 176.117 -0.040 0.000 1.100 48 I CA 1.408 62.705 61.300 -0.006 0.000 1.374 48 I CB -0.837 37.160 38.000 -0.005 0.000 1.057 48 I HN 0.137 nan 8.210 nan 0.000 0.413 49 I N 0.829 121.371 120.570 -0.047 0.000 2.162 49 I HA -0.188 3.988 4.170 0.009 0.000 0.238 49 I C 2.732 178.827 176.117 -0.036 0.000 1.076 49 I CA 1.353 62.621 61.300 -0.053 0.000 1.353 49 I CB -0.497 37.469 38.000 -0.056 0.000 1.063 49 I HN 0.081 nan 8.210 nan 0.000 0.408 50 A N 0.291 123.097 122.820 -0.024 0.000 1.930 50 A HA -0.154 4.172 4.320 0.009 0.000 0.217 50 A C 2.118 179.693 177.584 -0.016 0.000 1.175 50 A CA 1.626 53.653 52.037 -0.017 0.000 0.627 50 A CB -0.266 18.728 19.000 -0.010 0.000 0.815 50 A HN 0.362 nan 8.150 nan 0.000 0.443 51 K N -1.443 118.948 120.400 -0.016 0.000 2.402 51 K HA 0.110 4.436 4.320 0.009 0.000 0.204 51 K C -0.441 176.150 176.600 -0.016 0.000 1.056 51 K CA 0.034 56.313 56.287 -0.015 0.000 1.069 51 K CB 0.531 33.023 32.500 -0.013 0.000 0.888 51 K HN 0.357 nan 8.250 nan 0.000 0.546 52 N N 1.933 120.622 118.700 -0.019 0.000 2.735 52 N HA -0.188 4.557 4.740 0.009 0.000 0.248 52 N C -1.000 174.504 175.510 -0.009 0.000 1.083 52 N CA 1.030 54.069 53.050 -0.019 0.000 0.703 52 N CB -1.259 37.216 38.487 -0.019 0.000 1.005 52 N HN 0.271 nan 8.380 nan 0.000 0.550 53 K N 0.129 120.526 120.400 -0.005 0.000 2.168 53 K HA 0.412 4.738 4.320 0.009 0.000 0.258 53 K C 0.950 177.567 176.600 0.028 0.000 1.010 53 K CA -0.158 56.129 56.287 -0.001 0.000 0.929 53 K CB 0.676 33.170 32.500 -0.010 0.000 0.998 53 K HN 0.339 nan 8.250 nan 0.000 0.479 54 S N 0.697 116.403 115.700 0.010 0.000 2.768 54 S HA 0.204 4.680 4.470 0.009 0.000 0.300 54 S C 1.101 175.603 174.600 -0.163 0.000 1.122 54 S CA -0.741 57.476 58.200 0.029 0.000 0.995 54 S CB 0.636 63.836 63.200 -0.000 0.000 1.195 54 S HN 0.607 nan 8.310 nan 0.000 0.547 55 I N 1.418 121.658 120.570 -0.550 0.000 2.208 55 I HA -0.182 3.993 4.170 0.009 0.000 0.245 55 I C 1.565 177.396 176.117 -0.477 0.000 1.097 55 I CA 1.887 62.565 61.300 -1.037 0.000 1.363 55 I CB -0.813 36.201 38.000 -1.643 0.000 1.051 55 I HN 0.682 nan 8.210 nan 0.000 0.413 56 D N 0.640 120.870 120.400 -0.284 0.000 2.190 56 D HA -0.207 4.438 4.640 0.009 0.000 0.200 56 D C 1.519 177.748 176.300 -0.118 0.000 0.992 56 D CA 1.571 55.481 54.000 -0.150 0.000 0.854 56 D CB -0.482 40.265 40.800 -0.089 0.000 0.936 56 D HN 0.498 nan 8.370 nan 0.000 0.462 57 D N 0.443 120.771 120.400 -0.120 0.000 2.317 57 D HA -0.020 4.625 4.640 0.009 0.000 0.211 57 D C 2.089 178.337 176.300 -0.085 0.000 0.966 57 D CA 0.347 54.295 54.000 -0.086 0.000 0.876 57 D CB 0.259 41.020 40.800 -0.065 0.000 0.927 57 D HN 0.490 nan 8.370 nan 0.000 0.519 58 I N -2.979 117.528 120.570 -0.106 0.000 4.154 58 I HA 0.177 4.352 4.170 0.009 0.000 0.334 58 I C 0.299 176.420 176.117 0.006 0.000 1.371 58 I CA -0.328 60.946 61.300 -0.042 0.000 1.110 58 I CB 0.188 38.185 38.000 -0.005 0.000 1.085 58 I HN -0.292 nan 8.210 nan 0.000 0.398 59 L N 1.814 123.007 121.223 -0.049 0.000 2.525 59 L HA 0.097 4.442 4.340 0.009 0.000 0.278 59 L C 1.336 178.158 176.870 -0.080 0.000 1.218 59 L CA 0.222 55.054 54.840 -0.013 0.000 0.878 59 L CB 1.003 43.047 42.059 -0.025 0.000 1.127 59 L HN 0.287 nan 8.230 nan 0.000 0.492 60 I N 1.453 121.928 120.570 -0.158 0.000 2.163 60 I HA -0.120 4.056 4.170 0.009 0.000 0.240 60 I C 0.802 176.645 176.117 -0.456 0.000 1.081 60 I CA 1.377 62.450 61.300 -0.378 0.000 1.353 60 I CB -0.189 37.365 38.000 -0.742 0.000 1.054 60 I HN 0.553 nan 8.210 nan 0.000 0.407 61 K N 1.467 121.617 120.400 -0.416 0.000 2.375 61 K HA 0.431 4.756 4.320 0.009 0.000 0.249 61 K C -0.756 175.864 176.600 0.034 0.000 0.942 61 K CA -0.773 55.309 56.287 -0.341 0.000 0.806 61 K CB 2.263 34.282 32.500 -0.802 0.000 1.227 61 K HN -0.122 nan 8.250 nan 0.000 0.430 62 K N 1.075 121.523 120.400 0.081 0.000 2.102 62 K HA 0.090 4.416 4.320 0.009 0.000 0.244 62 K C 1.083 177.883 176.600 0.333 0.000 1.021 62 K CA -0.417 55.972 56.287 0.171 0.000 0.913 62 K CB 0.555 33.119 32.500 0.106 0.000 1.062 62 K HN 0.502 nan 8.250 nan 0.000 0.485 63 N N 1.960 120.826 118.700 0.276 0.000 2.060 63 N HA -0.241 4.505 4.740 0.009 0.000 0.195 63 N C 0.998 176.702 175.510 0.323 0.000 1.028 63 N CA 2.370 55.604 53.050 0.306 0.000 0.861 63 N CB -0.289 38.297 38.487 0.165 0.000 1.029 63 N HN 0.627 nan 8.380 nan 0.000 0.428 64 D N -1.558 118.978 120.400 0.227 0.000 2.190 64 D HA -0.205 4.441 4.640 0.009 0.000 0.200 64 D C 1.747 178.161 176.300 0.190 0.000 0.992 64 D CA 0.912 55.015 54.000 0.172 0.000 0.854 64 D CB -0.976 39.900 40.800 0.125 0.000 0.936 64 D HN 0.564 nan 8.370 nan 0.000 0.462 65 W N 0.235 121.560 121.300 0.042 0.000 2.381 65 W HA -0.131 4.534 4.660 0.008 0.000 0.301 65 W C 1.612 178.078 176.519 -0.089 0.000 1.205 65 W CA 1.202 58.509 57.345 -0.063 0.000 1.285 65 W CB -0.350 29.011 29.460 -0.166 0.000 1.133 65 W HN -0.053 nan 8.180 nan 0.000 0.521 66 Y N 0.549 121.042 120.300 0.323 0.000 2.293 66 Y HA -0.152 4.403 4.550 0.009 0.000 0.291 66 Y C 2.395 178.281 175.900 -0.024 0.000 1.137 66 Y CA 1.967 60.156 58.100 0.148 0.000 1.202 66 Y CB -0.786 37.827 38.460 0.254 0.000 0.990 66 Y HN 0.054 nan 8.280 nan 0.000 0.537 67 E N 0.051 120.340 120.200 0.148 0.000 2.046 67 E HA -0.187 4.169 4.350 0.009 0.000 0.190 67 E C 2.023 178.600 176.600 -0.038 0.000 0.982 67 E CA 0.918 57.351 56.400 0.054 0.000 0.800 67 E CB -0.070 29.672 29.700 0.069 0.000 0.756 67 E HN 0.136 nan 8.360 nan 0.000 0.449 68 K N 0.903 121.254 120.400 -0.083 0.000 2.103 68 K HA -0.084 4.241 4.320 0.009 0.000 0.207 68 K C 1.357 177.821 176.600 -0.226 0.000 1.048 68 K CA 1.064 57.267 56.287 -0.140 0.000 0.930 68 K CB 0.081 32.490 32.500 -0.152 0.000 0.716 68 K HN -0.003 nan 8.250 nan 0.000 0.444 69 N N 0.315 118.797 118.700 -0.363 0.000 2.270 69 N HA -0.001 4.744 4.740 0.009 0.000 0.198 69 N C -0.426 174.942 175.510 -0.237 0.000 1.117 69 N CA 0.210 53.011 53.050 -0.415 0.000 0.845 69 N CB 0.365 38.353 38.487 -0.831 0.000 0.980 69 N HN 0.158 nan 8.380 nan 0.000 0.486 70 N N 0.147 118.766 118.700 -0.135 0.000 2.708 70 N HA -0.179 4.567 4.740 0.009 0.000 0.251 70 N C -0.941 174.558 175.510 -0.019 0.000 1.123 70 N CA 0.421 53.437 53.050 -0.057 0.000 0.739 70 N CB -1.192 37.261 38.487 -0.057 0.000 1.113 70 N HN 0.333 nan 8.380 nan 0.000 0.561 71 I N 0.743 121.321 120.570 0.012 0.000 2.396 71 I HA 0.054 4.230 4.170 0.009 0.000 0.289 71 I C 0.491 176.691 176.117 0.139 0.000 1.056 71 I CA -0.063 61.299 61.300 0.104 0.000 1.365 71 I CB 0.778 38.915 38.000 0.229 0.000 1.407 71 I HN -0.027 nan 8.210 nan 0.000 0.509 72 K N 5.788 126.237 120.400 0.081 0.000 2.262 72 K HA 0.457 4.783 4.320 0.009 0.000 0.282 72 K C -1.011 175.606 176.600 0.030 0.000 1.066 72 K CA -0.442 55.875 56.287 0.049 0.000 0.901 72 K CB 1.365 33.882 32.500 0.027 0.000 1.089 72 K HN 0.312 nan 8.250 nan 0.000 0.476 73 V N 5.629 125.537 119.914 -0.009 0.000 2.384 73 V HA 0.333 4.458 4.120 0.009 0.000 0.287 73 V C -0.130 175.936 176.094 -0.046 0.000 1.020 73 V CA -0.820 61.443 62.300 -0.061 0.000 0.850 73 V CB 1.011 32.718 31.823 -0.193 0.000 0.987 73 V HN 0.620 nan 8.190 nan 0.000 0.436 74 I N 5.042 125.592 120.570 -0.035 0.000 2.306 74 I HA 0.349 4.524 4.170 0.009 0.000 0.288 74 I C 0.848 176.946 176.117 -0.032 0.000 1.036 74 I CA -0.156 61.127 61.300 -0.027 0.000 1.221 74 I CB 1.149 39.139 38.000 -0.018 0.000 1.385 74 I HN 0.680 nan 8.210 nan 0.000 0.472 75 T N 0.753 115.286 114.554 -0.036 0.000 2.874 75 T HA 0.290 4.646 4.350 0.009 0.000 0.281 75 T C 0.797 175.481 174.700 -0.026 0.000 0.994 75 T CA -0.685 61.392 62.100 -0.038 0.000 1.015 75 T CB 1.421 70.252 68.868 -0.061 0.000 1.028 75 T HN 0.589 nan 8.240 nan 0.000 0.523 76 S N -0.406 115.281 115.700 -0.022 0.000 3.533 76 S HA -0.157 4.319 4.470 0.009 0.000 0.347 76 S C -0.170 174.447 174.600 0.028 0.000 1.101 76 S CA 1.167 59.364 58.200 -0.006 0.000 1.009 76 S CB -1.456 61.724 63.200 -0.033 0.000 0.916 76 S HN 0.950 nan 8.310 nan 0.000 0.496 77 E N -0.356 119.870 120.200 0.043 0.000 2.248 77 E HA 0.762 5.118 4.350 0.009 0.000 0.267 77 E C -1.095 175.568 176.600 0.105 0.000 0.877 77 E CA -0.666 55.771 56.400 0.062 0.000 0.759 77 E CB 0.923 30.634 29.700 0.018 0.000 1.182 77 E HN 0.189 nan 8.360 nan 0.000 0.418 78 F N 3.026 122.945 119.950 -0.052 0.000 2.507 78 F HA 0.684 5.217 4.527 0.010 0.000 0.328 78 F C -0.590 175.155 175.800 -0.092 0.000 1.136 78 F CA -0.796 57.163 58.000 -0.069 0.000 0.930 78 F CB 1.225 40.205 39.000 -0.034 0.000 1.166 78 F HN 0.567 nan 8.300 nan 0.000 0.436 79 A N 3.568 126.039 122.820 -0.582 0.000 2.409 79 A HA 0.443 4.768 4.320 0.009 0.000 0.262 79 A C 0.761 178.041 177.584 -0.506 0.000 1.113 79 A CA 0.405 52.143 52.037 -0.499 0.000 0.790 79 A CB 0.112 18.728 19.000 -0.640 0.000 1.046 79 A HN 0.954 nan 8.150 nan 0.000 0.496 80 T N -1.167 113.331 114.554 -0.092 0.000 2.978 80 T HA 0.351 4.706 4.350 0.009 0.000 0.248 80 T C 0.603 175.388 174.700 0.141 0.000 1.018 80 T CA 0.590 62.761 62.100 0.118 0.000 1.026 80 T CB 0.151 69.141 68.868 0.202 0.000 1.032 80 T HN 0.466 nan 8.240 nan 0.000 0.485 81 S N 0.104 115.855 115.700 0.086 0.000 2.546 81 S HA 0.751 5.226 4.470 0.009 0.000 0.274 81 S C -1.496 173.164 174.600 0.100 0.000 1.121 81 S CA -0.835 57.429 58.200 0.107 0.000 0.887 81 S CB 1.597 64.845 63.200 0.080 0.000 1.094 81 S HN 0.373 nan 8.310 nan 0.000 0.474 82 I N 2.103 122.749 120.570 0.126 0.000 2.498 82 I HA 0.369 4.544 4.170 0.009 0.000 0.290 82 I C -1.189 174.996 176.117 0.113 0.000 1.032 82 I CA -0.566 60.814 61.300 0.134 0.000 1.073 82 I CB 1.983 40.077 38.000 0.158 0.000 1.251 82 I HN 0.453 nan 8.210 nan 0.000 0.426 83 D N 8.278 128.748 120.400 0.117 0.000 2.479 83 D HA 0.334 4.979 4.640 0.009 0.000 0.247 83 D C -1.974 174.378 176.300 0.087 0.000 1.119 83 D CA -2.297 51.749 54.000 0.077 0.000 0.922 83 D CB 1.548 42.374 40.800 0.042 0.000 1.014 83 D HN 0.107 nan 8.370 nan 0.000 0.510 84 P HA -0.118 nan 4.420 nan 0.000 0.218 84 P C 1.209 178.538 177.300 0.048 0.000 1.148 84 P CA 0.805 63.982 63.100 0.127 0.000 0.822 84 P CB 0.181 31.940 31.700 0.097 0.000 0.784 85 N N -0.475 118.234 118.700 0.015 0.000 2.354 85 N HA -0.086 4.660 4.740 0.009 0.000 0.179 85 N C 0.959 176.442 175.510 -0.045 0.000 1.021 85 N CA 1.271 54.315 53.050 -0.011 0.000 0.887 85 N CB -1.147 37.337 38.487 -0.004 0.000 0.974 85 N HN 0.146 nan 8.380 nan 0.000 0.437 86 N N 0.254 118.920 118.700 -0.057 0.000 2.280 86 N HA 0.132 4.877 4.740 0.009 0.000 0.192 86 N C -0.589 174.807 175.510 -0.189 0.000 1.109 86 N CA -0.148 52.847 53.050 -0.090 0.000 0.855 86 N CB 0.233 38.686 38.487 -0.056 0.000 0.974 86 N HN 0.112 nan 8.380 nan 0.000 0.482 87 K N 0.649 120.887 120.400 -0.271 0.000 3.257 87 K HA -0.179 4.147 4.320 0.009 0.000 0.270 87 K C -1.193 175.029 176.600 -0.628 0.000 0.984 87 K CA 0.524 56.345 56.287 -0.777 0.000 0.739 87 K CB -1.644 30.266 32.500 -0.984 0.000 1.351 87 K HN 0.304 nan 8.250 nan 0.000 0.463 88 L N 0.518 121.655 121.223 -0.144 0.000 2.385 88 L HA 0.501 4.847 4.340 0.009 0.000 0.273 88 L C 0.017 176.975 176.870 0.146 0.000 0.990 88 L CA -1.247 53.597 54.840 0.007 0.000 0.821 88 L CB 2.117 44.168 42.059 -0.014 0.000 1.279 88 L HN -0.187 nan 8.230 nan 0.000 0.412 89 V N 1.559 121.570 119.914 0.162 0.000 2.398 89 V HA 0.400 4.526 4.120 0.009 0.000 0.286 89 V C 0.107 176.227 176.094 0.044 0.000 1.026 89 V CA -0.349 62.013 62.300 0.103 0.000 0.868 89 V CB 1.948 33.811 31.823 0.066 0.000 0.982 89 V HN 0.750 nan 8.190 nan 0.000 0.443 90 T N 6.814 121.386 114.554 0.031 0.000 2.767 90 T HA 0.624 4.979 4.350 0.009 0.000 0.284 90 T C -0.057 174.649 174.700 0.010 0.000 0.973 90 T CA -0.230 61.885 62.100 0.026 0.000 0.996 90 T CB 0.778 69.670 68.868 0.040 0.000 0.927 90 T HN 0.322 nan 8.240 nan 0.000 0.456 91 L N 2.348 123.581 121.223 0.016 0.000 2.448 91 L HA 0.478 4.823 4.340 0.009 0.000 0.258 91 L C 1.945 178.861 176.870 0.077 0.000 1.104 91 L CA -0.931 53.926 54.840 0.028 0.000 0.800 91 L CB 0.439 42.510 42.059 0.020 0.000 1.241 91 L HN 0.474 nan 8.230 nan 0.000 0.472 92 K N 0.733 121.213 120.400 0.133 0.000 2.063 92 K HA -0.172 4.153 4.320 0.009 0.000 0.208 92 K C 1.964 178.605 176.600 0.068 0.000 1.048 92 K CA 2.057 58.423 56.287 0.132 0.000 0.928 92 K CB -0.335 32.256 32.500 0.151 0.000 0.713 92 K HN 0.710 nan 8.250 nan 0.000 0.442 93 S N -1.515 114.216 115.700 0.053 0.000 2.465 93 S HA -0.010 4.465 4.470 0.009 0.000 0.241 93 S C 1.657 176.274 174.600 0.028 0.000 1.000 93 S CA 1.013 59.232 58.200 0.032 0.000 0.964 93 S CB -0.538 62.677 63.200 0.025 0.000 0.763 93 S HN 0.599 nan 8.310 nan 0.000 0.512 94 G N 0.560 109.380 108.800 0.034 0.000 2.213 94 G HA2 -0.255 3.710 3.960 0.009 0.000 0.236 94 G HA3 -0.255 3.710 3.960 0.009 0.000 0.236 94 G C -0.152 174.762 174.900 0.023 0.000 0.991 94 G CA 0.110 45.227 45.100 0.028 0.000 0.629 94 G HN 0.608 nan 8.290 nan 0.000 0.517 95 E N 1.124 121.337 120.200 0.021 0.000 2.414 95 E HA 0.368 4.723 4.350 0.009 0.000 0.263 95 E C 0.139 176.749 176.600 0.017 0.000 1.000 95 E CA 0.290 56.699 56.400 0.016 0.000 0.914 95 E CB 0.302 30.010 29.700 0.014 0.000 0.948 95 E HN 0.372 nan 8.360 nan 0.000 0.444 96 K N 3.405 123.814 120.400 0.015 0.000 2.203 96 K HA 0.507 4.833 4.320 0.009 0.000 0.251 96 K C -0.585 176.026 176.600 0.019 0.000 0.944 96 K CA -0.647 55.650 56.287 0.018 0.000 0.829 96 K CB 1.449 33.957 32.500 0.015 0.000 1.125 96 K HN 0.406 nan 8.250 nan 0.000 0.430 97 I N 2.274 122.863 120.570 0.032 0.000 2.466 97 I HA 0.237 4.413 4.170 0.009 0.000 0.289 97 I C -0.546 175.611 176.117 0.066 0.000 1.026 97 I CA -0.778 60.548 61.300 0.044 0.000 1.078 97 I CB 1.935 39.963 38.000 0.046 0.000 1.249 97 I HN 0.403 nan 8.210 nan 0.000 0.429 98 K N 6.339 126.755 120.400 0.027 0.000 2.205 98 K HA 0.428 4.754 4.320 0.009 0.000 0.279 98 K C -1.340 175.284 176.600 0.041 0.000 1.027 98 K CA -0.265 56.004 56.287 -0.030 0.000 0.932 98 K CB 0.809 33.269 32.500 -0.066 0.000 1.032 98 K HN 0.489 nan 8.250 nan 0.000 0.466 99 Y N 0.082 120.384 120.300 0.004 0.000 2.602 99 Y HA 0.410 4.965 4.550 0.008 0.000 0.342 99 Y C 0.223 176.132 175.900 0.015 0.000 1.029 99 Y CA -0.899 57.207 58.100 0.009 0.000 1.080 99 Y CB 1.461 39.928 38.460 0.013 0.000 1.284 99 Y HN 0.647 nan 8.280 nan 0.000 0.485 100 E N 0.745 121.085 120.200 0.233 0.000 2.162 100 E HA 0.160 4.515 4.350 0.009 0.000 0.193 100 E C -0.544 176.270 176.600 0.356 0.000 0.953 100 E CA 0.420 56.924 56.400 0.174 0.000 0.849 100 E CB 0.393 30.151 29.700 0.098 0.000 0.810 100 E HN 0.481 nan 8.360 nan 0.000 0.470 101 K N 0.780 121.395 120.400 0.359 0.000 2.371 101 K HA 0.405 4.731 4.320 0.009 0.000 0.251 101 K C -1.612 175.004 176.600 0.027 0.000 0.934 101 K CA -0.624 55.830 56.287 0.277 0.000 0.798 101 K CB 2.307 34.924 32.500 0.194 0.000 1.204 101 K HN -0.132 nan 8.250 nan 0.000 0.427 102 L N 4.389 125.489 121.223 -0.206 0.000 2.333 102 L HA 0.586 4.932 4.340 0.009 0.000 0.280 102 L C -1.475 175.344 176.870 -0.084 0.000 1.004 102 L CA -0.312 54.260 54.840 -0.446 0.000 0.820 102 L CB 1.045 42.493 42.059 -1.017 0.000 1.247 102 L HN 0.615 nan 8.230 nan 0.000 0.416 103 I N 6.525 127.045 120.570 -0.083 0.000 2.354 103 I HA 0.357 4.533 4.170 0.009 0.000 0.286 103 I C -0.463 175.636 176.117 -0.029 0.000 1.007 103 I CA -0.415 60.879 61.300 -0.010 0.000 1.167 103 I CB 1.354 39.316 38.000 -0.064 0.000 1.320 103 I HN 0.495 nan 8.210 nan 0.000 0.458 104 I N 6.250 126.831 120.570 0.018 0.000 2.322 104 I HA 0.331 4.507 4.170 0.009 0.000 0.292 104 I C 0.671 176.815 176.117 0.046 0.000 1.060 104 I CA 0.140 61.467 61.300 0.045 0.000 1.309 104 I CB 1.093 39.171 38.000 0.131 0.000 1.415 104 I HN 0.683 nan 8.210 nan 0.000 0.492 105 A N 4.060 126.895 122.820 0.025 0.000 2.959 105 A HA 0.256 4.582 4.320 0.009 0.000 0.280 105 A C 0.882 178.487 177.584 0.035 0.000 0.953 105 A CA -0.359 51.690 52.037 0.021 0.000 1.047 105 A CB -0.056 18.943 19.000 -0.002 0.000 1.147 105 A HN 0.687 nan 8.150 nan 0.000 0.489 106 S N -0.848 114.905 115.700 0.088 0.000 2.631 106 S HA 0.428 4.904 4.470 0.009 0.000 0.217 106 S C 1.343 176.012 174.600 0.115 0.000 0.958 106 S CA 0.683 58.947 58.200 0.107 0.000 0.920 106 S CB -0.505 62.856 63.200 0.268 0.000 0.776 106 S HN 2.080 nan 8.310 nan 0.000 0.517 107 G N 1.544 110.401 108.800 0.094 0.000 2.582 107 G HA2 -0.228 3.737 3.960 0.009 0.000 0.288 107 G HA3 -0.228 3.737 3.960 0.009 0.000 0.288 107 G C -0.141 174.817 174.900 0.096 0.000 1.247 107 G CA 0.078 45.245 45.100 0.113 0.000 0.972 107 G HN 0.818 nan 8.290 nan 0.000 0.557 108 S N -1.017 114.754 115.700 0.119 0.000 2.677 108 S HA 0.762 5.237 4.470 0.009 0.000 0.304 108 S C -0.389 173.969 174.600 -0.403 0.000 1.108 108 S CA 0.024 58.203 58.200 -0.036 0.000 0.944 108 S CB 2.087 65.349 63.200 0.103 0.000 1.127 108 S HN 1.089 nan 8.310 nan 0.000 0.511 109 I N 1.144 121.515 120.570 -0.332 0.000 2.533 109 I HA 0.646 4.822 4.170 0.009 0.000 0.290 109 I C -0.304 175.661 176.117 -0.253 0.000 1.056 109 I CA -0.871 60.197 61.300 -0.388 0.000 1.057 109 I CB 1.360 39.258 38.000 -0.171 0.000 1.240 109 I HN 0.775 nan 8.210 nan 0.000 0.423 110 A N 6.149 128.824 122.820 -0.241 0.000 2.511 110 A HA 0.227 4.553 4.320 0.009 0.000 0.242 110 A C -0.162 177.398 177.584 -0.040 0.000 1.069 110 A CA -0.162 51.839 52.037 -0.059 0.000 0.763 110 A CB -0.166 18.845 19.000 0.017 0.000 1.001 110 A HN 0.770 nan 8.150 nan 0.000 0.498 111 N N 1.488 120.180 118.700 -0.013 0.000 2.454 111 N HA 0.140 4.886 4.740 0.009 0.000 0.260 111 N C -0.503 174.999 175.510 -0.013 0.000 1.218 111 N CA 0.474 53.517 53.050 -0.012 0.000 0.904 111 N CB 0.621 39.107 38.487 -0.001 0.000 1.065 111 N HN 0.442 nan 8.380 nan 0.000 0.462 112 K N 2.018 122.407 120.400 -0.020 0.000 2.213 112 K HA 0.495 4.820 4.320 0.009 0.000 0.270 112 K C -0.050 176.536 176.600 -0.022 0.000 1.002 112 K CA -0.441 55.831 56.287 -0.025 0.000 0.868 112 K CB 0.876 33.357 32.500 -0.032 0.000 1.093 112 K HN 0.523 nan 8.250 nan 0.000 0.454 113 I N -1.441 119.113 120.570 -0.027 0.000 2.740 113 I HA 0.590 4.765 4.170 0.009 0.000 0.303 113 I C -0.528 175.569 176.117 -0.033 0.000 1.044 113 I CA -1.315 59.972 61.300 -0.022 0.000 1.064 113 I CB 1.920 39.913 38.000 -0.012 0.000 1.249 113 I HN 0.123 nan 8.210 nan 0.000 0.433 114 K N 2.931 123.318 120.400 -0.022 0.000 2.276 114 K HA 0.565 4.890 4.320 0.009 0.000 0.283 114 K C -1.183 175.403 176.600 -0.023 0.000 1.044 114 K CA -0.257 56.013 56.287 -0.027 0.000 0.944 114 K CB 1.317 33.805 32.500 -0.020 0.000 1.012 114 K HN 0.548 nan 8.250 nan 0.000 0.472 115 V N 7.243 127.132 119.914 -0.042 0.000 2.378 115 V HA 0.365 4.490 4.120 0.009 0.000 0.288 115 V C -2.243 173.841 176.094 -0.018 0.000 1.016 115 V CA -2.100 60.173 62.300 -0.045 0.000 0.840 115 V CB 1.395 33.153 31.823 -0.109 0.000 0.994 115 V HN 0.784 nan 8.190 nan 0.000 0.431 116 P HA 0.308 nan 4.420 nan 0.000 0.271 116 P C 0.279 177.545 177.300 -0.056 0.000 1.216 116 P CA 0.306 63.342 63.100 -0.106 0.000 0.776 116 P CB 0.226 31.848 31.700 -0.130 0.000 0.881 117 H N -1.445 117.636 119.070 0.018 0.000 4.089 117 H HA -0.154 4.408 4.556 0.009 0.000 0.142 117 H C 0.266 175.595 175.328 0.001 0.000 0.778 117 H CA 1.131 57.184 56.048 0.008 0.000 1.258 117 H CB -1.885 27.882 29.762 0.007 0.000 0.810 117 H HN 0.610 nan 8.280 nan 0.000 0.487 118 A N 1.309 124.175 122.820 0.077 0.000 2.276 118 A HA 0.364 4.689 4.320 0.009 0.000 0.300 118 A C 0.790 178.376 177.584 0.004 0.000 1.235 118 A CA 0.083 52.146 52.037 0.043 0.000 0.867 118 A CB 0.602 19.616 19.000 0.023 0.000 1.137 118 A HN 0.131 nan 8.150 nan 0.000 0.527 119 D N 0.967 121.371 120.400 0.007 0.000 2.084 119 D HA -0.026 4.619 4.640 0.009 0.000 0.196 119 D C 0.634 176.894 176.300 -0.066 0.000 0.985 119 D CA 1.623 55.612 54.000 -0.018 0.000 0.826 119 D CB 0.315 41.115 40.800 -0.001 0.000 0.978 119 D HN 0.762 nan 8.370 nan 0.000 0.456 120 E N -0.323 119.824 120.200 -0.088 0.000 2.210 120 E HA 0.445 4.801 4.350 0.009 0.000 0.266 120 E C -1.279 175.139 176.600 -0.303 0.000 0.883 120 E CA -0.591 55.658 56.400 -0.251 0.000 0.761 120 E CB 1.221 30.722 29.700 -0.332 0.000 1.156 120 E HN -0.098 nan 8.360 nan 0.000 0.412 121 I N 4.536 124.891 120.570 -0.359 0.000 2.377 121 I HA 0.325 4.500 4.170 0.009 0.000 0.293 121 I C -0.820 175.049 176.117 -0.414 0.000 0.987 121 I CA -0.205 60.942 61.300 -0.255 0.000 1.185 121 I CB 0.831 38.750 38.000 -0.135 0.000 1.341 121 I HN 0.444 nan 8.210 nan 0.000 0.455 122 F N 3.472 123.413 119.950 -0.015 0.000 2.470 122 F HA 0.723 5.255 4.527 0.009 0.000 0.329 122 F C 0.424 176.219 175.800 -0.008 0.000 1.072 122 F CA -0.383 57.612 58.000 -0.008 0.000 0.989 122 F CB 1.875 40.870 39.000 -0.007 0.000 1.193 122 F HN 0.440 nan 8.300 nan 0.000 0.481 123 S N 1.344 117.165 115.700 0.201 0.000 2.595 123 S HA 0.697 5.172 4.470 0.009 0.000 0.281 123 S C -1.636 173.058 174.600 0.157 0.000 1.117 123 S CA -0.856 57.430 58.200 0.143 0.000 0.873 123 S CB 2.051 65.310 63.200 0.099 0.000 1.108 123 S HN 0.541 nan 8.310 nan 0.000 0.477 124 L N 2.295 123.596 121.223 0.130 0.000 2.283 124 L HA 0.549 4.894 4.340 0.009 0.000 0.281 124 L C -0.725 176.248 176.870 0.171 0.000 1.033 124 L CA -0.220 54.689 54.840 0.116 0.000 0.848 124 L CB 0.330 42.422 42.059 0.055 0.000 1.226 124 L HN 0.896 nan 8.230 nan 0.000 0.429 125 Y N 2.267 122.616 120.300 0.082 0.000 2.784 125 Y HA 0.347 4.902 4.550 0.009 0.000 0.267 125 Y C 1.013 177.002 175.900 0.148 0.000 1.117 125 Y CA 0.574 58.732 58.100 0.096 0.000 1.231 125 Y CB 0.536 39.048 38.460 0.087 0.000 1.441 125 Y HN 0.607 nan 8.280 nan 0.000 0.469 126 S N -1.167 114.702 115.700 0.282 0.000 2.718 126 S HA 0.145 4.621 4.470 0.009 0.000 0.300 126 S C 0.522 175.260 174.600 0.229 0.000 1.117 126 S CA -0.457 57.942 58.200 0.331 0.000 1.002 126 S CB 1.083 64.515 63.200 0.386 0.000 1.092 126 S HN 0.354 nan 8.310 nan 0.000 0.542 127 Y N 1.108 121.458 120.300 0.084 0.000 2.165 127 Y HA -0.139 4.416 4.550 0.009 0.000 0.286 127 Y C 1.626 177.487 175.900 -0.065 0.000 1.155 127 Y CA 2.329 60.308 58.100 -0.201 0.000 1.164 127 Y CB -0.547 37.492 38.460 -0.701 0.000 0.978 127 Y HN 0.727 nan 8.280 nan 0.000 0.513 128 D N 0.089 120.536 120.400 0.078 0.000 2.144 128 D HA -0.169 4.477 4.640 0.009 0.000 0.199 128 D C 1.734 178.024 176.300 -0.018 0.000 0.984 128 D CA 1.477 55.496 54.000 0.033 0.000 0.834 128 D CB -0.341 40.580 40.800 0.201 0.000 0.955 128 D HN 0.439 nan 8.370 nan 0.000 0.465 129 D N 0.571 121.001 120.400 0.050 0.000 2.092 129 D HA -0.137 4.509 4.640 0.009 0.000 0.193 129 D C 2.059 178.338 176.300 -0.035 0.000 0.994 129 D CA 1.473 55.514 54.000 0.068 0.000 0.828 129 D CB -0.394 40.484 40.800 0.129 0.000 0.963 129 D HN 0.130 nan 8.370 nan 0.000 0.450 130 A N 0.997 123.751 122.820 -0.112 0.000 1.892 130 A HA -0.196 4.129 4.320 0.009 0.000 0.218 130 A C 2.483 179.923 177.584 -0.240 0.000 1.188 130 A CA 1.300 53.229 52.037 -0.180 0.000 0.631 130 A CB -0.954 17.912 19.000 -0.223 0.000 0.822 130 A HN 0.241 nan 8.150 nan 0.000 0.447 131 L N -0.970 120.051 121.223 -0.337 0.000 2.012 131 L HA -0.242 4.104 4.340 0.009 0.000 0.210 131 L C 2.672 179.435 176.870 -0.178 0.000 1.073 131 L CA 2.004 56.675 54.840 -0.283 0.000 0.748 131 L CB -0.557 41.313 42.059 -0.316 0.000 0.891 131 L HN 0.411 nan 8.230 nan 0.000 0.431 132 K N 0.194 120.519 120.400 -0.124 0.000 2.063 132 K HA -0.180 4.145 4.320 0.009 0.000 0.208 132 K C 2.027 178.418 176.600 -0.349 0.000 1.048 132 K CA 1.425 57.655 56.287 -0.095 0.000 0.928 132 K CB -0.238 32.335 32.500 0.122 0.000 0.713 132 K HN 0.236 nan 8.250 nan 0.000 0.442 133 I N 1.299 121.653 120.570 -0.361 0.000 2.179 133 I HA -0.292 3.884 4.170 0.009 0.000 0.242 133 I C 2.269 178.200 176.117 -0.310 0.000 1.088 133 I CA 1.302 62.331 61.300 -0.452 0.000 1.357 133 I CB -0.197 37.645 38.000 -0.262 0.000 1.051 133 I HN 0.105 nan 8.210 nan 0.000 0.409 134 K N 0.657 120.927 120.400 -0.217 0.000 2.059 134 K HA -0.265 4.060 4.320 0.009 0.000 0.212 134 K C 1.681 178.192 176.600 -0.148 0.000 1.050 134 K CA 2.373 58.564 56.287 -0.160 0.000 0.927 134 K CB -0.329 32.085 32.500 -0.143 0.000 0.714 134 K HN 0.326 nan 8.250 nan 0.000 0.447 135 D N 0.094 120.400 120.400 -0.157 0.000 2.149 135 D HA -0.094 4.552 4.640 0.009 0.000 0.201 135 D C 1.895 178.122 176.300 -0.123 0.000 0.972 135 D CA 0.724 54.656 54.000 -0.114 0.000 0.835 135 D CB 0.077 40.828 40.800 -0.082 0.000 0.966 135 D HN 0.095 nan 8.370 nan 0.000 0.476 136 E N -0.024 120.049 120.200 -0.212 0.000 2.106 136 E HA -0.111 4.245 4.350 0.009 0.000 0.192 136 E C 2.158 178.677 176.600 -0.135 0.000 0.984 136 E CA 0.384 56.670 56.400 -0.191 0.000 0.806 136 E CB -0.303 29.161 29.700 -0.393 0.000 0.750 136 E HN 0.310 nan 8.360 nan 0.000 0.458 137 C N 0.902 120.107 119.300 -0.158 0.000 2.413 137 C HA -0.102 4.363 4.460 0.009 0.000 0.276 137 C C 2.532 177.486 174.990 -0.058 0.000 1.248 137 C CA 0.656 59.618 59.018 -0.094 0.000 1.742 137 C CB -0.589 27.093 27.740 -0.096 0.000 2.017 137 C HN 0.419 nan 8.230 nan 0.000 0.481 138 K N 0.630 120.993 120.400 -0.062 0.000 2.097 138 K HA -0.143 4.182 4.320 0.009 0.000 0.205 138 K C 1.934 178.517 176.600 -0.029 0.000 1.050 138 K CA 1.204 57.467 56.287 -0.041 0.000 0.938 138 K CB -0.429 32.047 32.500 -0.041 0.000 0.718 138 K HN 0.616 nan 8.250 nan 0.000 0.442 139 N N 0.889 119.570 118.700 -0.032 0.000 2.135 139 N HA -0.130 4.615 4.740 0.009 0.000 0.186 139 N C 1.635 177.141 175.510 -0.005 0.000 1.027 139 N CA 0.912 53.953 53.050 -0.015 0.000 0.849 139 N CB 0.268 38.749 38.487 -0.010 0.000 1.002 139 N HN 0.037 nan 8.380 nan 0.000 0.425 140 K N -0.282 120.114 120.400 -0.006 0.000 2.186 140 K HA 0.038 4.363 4.320 0.009 0.000 0.202 140 K C 1.222 177.823 176.600 0.002 0.000 1.052 140 K CA 1.048 57.339 56.287 0.006 0.000 0.965 140 K CB 0.130 32.641 32.500 0.017 0.000 0.746 140 K HN 0.478 nan 8.250 nan 0.000 0.457 141 G N 2.106 110.903 108.800 -0.005 0.000 2.213 141 G HA2 -0.249 3.717 3.960 0.009 0.000 0.236 141 G HA3 -0.249 3.717 3.960 0.009 0.000 0.236 141 G C -0.019 174.884 174.900 0.005 0.000 0.991 141 G CA 0.592 45.691 45.100 -0.002 0.000 0.629 141 G HN 0.380 nan 8.290 nan 0.000 0.517 142 K N -1.074 119.334 120.400 0.012 0.000 2.597 142 K HA 0.801 5.127 4.320 0.009 0.000 0.282 142 K C -0.841 175.787 176.600 0.047 0.000 0.975 142 K CA -0.422 55.883 56.287 0.031 0.000 0.867 142 K CB 1.387 33.913 32.500 0.043 0.000 1.465 142 K HN 1.299 nan 8.250 nan 0.000 0.417 143 A N 1.185 124.048 122.820 0.072 0.000 2.355 143 A HA 0.783 5.108 4.320 0.009 0.000 0.324 143 A C -1.823 175.888 177.584 0.212 0.000 1.117 143 A CA -0.701 51.395 52.037 0.098 0.000 0.785 143 A CB 0.943 19.967 19.000 0.039 0.000 1.254 143 A HN 0.585 nan 8.150 nan 0.000 0.453 144 F N 2.159 122.124 119.950 0.026 0.000 2.496 144 F HA 0.643 5.176 4.527 0.010 0.000 0.341 144 F C -1.148 174.664 175.800 0.020 0.000 1.134 144 F CA -1.271 56.750 58.000 0.035 0.000 0.968 144 F CB 1.099 40.108 39.000 0.014 0.000 1.205 144 F HN 0.353 nan 8.300 nan 0.000 0.436 145 I N 7.299 127.656 120.570 -0.354 0.000 2.304 145 I HA 0.311 4.486 4.170 0.009 0.000 0.291 145 I C -0.228 175.567 176.117 -0.537 0.000 1.018 145 I CA -0.051 61.054 61.300 -0.325 0.000 1.260 145 I CB 1.000 38.917 38.000 -0.139 0.000 1.390 145 I HN 0.409 nan 8.210 nan 0.000 0.475 146 I N 6.132 126.422 120.570 -0.467 0.000 2.315 146 I HA 0.688 4.864 4.170 0.009 0.000 0.291 146 I C 0.528 176.542 176.117 -0.171 0.000 1.006 146 I CA -0.147 60.908 61.300 -0.409 0.000 1.265 146 I CB 1.041 38.703 38.000 -0.564 0.000 1.387 146 I HN 0.780 nan 8.210 nan 0.000 0.475 147 G N 3.451 112.210 108.800 -0.069 0.000 2.521 147 G HA2 0.083 4.048 3.960 0.009 0.000 0.589 147 G HA3 0.083 4.048 3.960 0.009 0.000 0.589 147 G C 0.035 174.930 174.900 -0.009 0.000 1.501 147 G CA -0.453 44.635 45.100 -0.019 0.000 0.887 147 G HN 0.864 nan 8.290 nan 0.000 0.654 148 G N -0.063 108.739 108.800 0.003 0.000 3.284 148 G HA2 0.588 4.553 3.960 0.009 0.000 0.236 148 G HA3 0.588 4.553 3.960 0.009 0.000 0.236 148 G C 0.891 175.796 174.900 0.008 0.000 1.158 148 G CA 1.083 46.184 45.100 0.001 0.000 0.774 148 G HN 1.273 nan 8.290 nan 0.000 0.545 149 G N -0.187 108.620 108.800 0.012 0.000 2.557 149 G HA2 0.417 4.382 3.960 0.009 0.000 0.302 149 G HA3 0.417 4.382 3.960 0.009 0.000 0.302 149 G C 0.828 175.743 174.900 0.026 0.000 1.311 149 G CA -0.706 44.407 45.100 0.023 0.000 1.030 149 G HN -0.030 nan 8.290 nan 0.000 0.509 150 I N -0.504 120.086 120.570 0.033 0.000 2.151 150 I HA -0.159 4.017 4.170 0.009 0.000 0.243 150 I C 2.611 178.744 176.117 0.027 0.000 1.080 150 I CA 0.965 62.285 61.300 0.034 0.000 1.339 150 I CB -0.176 37.847 38.000 0.039 0.000 1.039 150 I HN 0.377 nan 8.210 nan 0.000 0.409 151 L N 0.629 121.867 121.223 0.027 0.000 2.046 151 L HA -0.071 4.275 4.340 0.009 0.000 0.208 151 L C 2.325 179.203 176.870 0.015 0.000 1.077 151 L CA 2.269 57.123 54.840 0.023 0.000 0.747 151 L CB -1.652 40.424 42.059 0.029 0.000 0.896 151 L HN 0.263 nan 8.230 nan 0.000 0.432 152 G N -0.144 108.661 108.800 0.009 0.000 2.418 152 G HA2 -0.247 3.718 3.960 0.009 0.000 0.217 152 G HA3 -0.247 3.718 3.960 0.009 0.000 0.217 152 G C 1.623 176.521 174.900 -0.003 0.000 1.158 152 G CA 1.236 46.332 45.100 -0.006 0.000 0.771 152 G HN 0.506 nan 8.290 nan 0.000 0.545 153 I N 0.401 120.975 120.570 0.007 0.000 2.202 153 I HA -0.105 4.070 4.170 0.009 0.000 0.242 153 I C 2.719 178.843 176.117 0.012 0.000 1.091 153 I CA 1.187 62.494 61.300 0.012 0.000 1.368 153 I CB -0.362 37.650 38.000 0.020 0.000 1.058 153 I HN 0.198 nan 8.210 nan 0.000 0.410 154 E N 0.677 120.886 120.200 0.015 0.000 2.085 154 E HA -0.265 4.090 4.350 0.009 0.000 0.194 154 E C 2.126 178.731 176.600 0.009 0.000 0.994 154 E CA 1.244 57.653 56.400 0.015 0.000 0.801 154 E CB -0.213 29.499 29.700 0.020 0.000 0.743 154 E HN 0.284 nan 8.360 nan 0.000 0.453 155 L N 1.052 122.278 121.223 0.005 0.000 2.046 155 L HA -0.120 4.226 4.340 0.009 0.000 0.208 155 L C 2.203 179.070 176.870 -0.004 0.000 1.077 155 L CA 2.032 56.871 54.840 -0.002 0.000 0.747 155 L CB -0.841 41.215 42.059 -0.005 0.000 0.896 155 L HN 0.033 nan 8.230 nan 0.000 0.432 156 A N -0.899 121.921 122.820 -0.000 0.000 1.892 156 A HA -0.322 4.003 4.320 0.009 0.000 0.218 156 A C 2.292 179.880 177.584 0.007 0.000 1.188 156 A CA 2.029 54.069 52.037 0.006 0.000 0.631 156 A CB -0.825 18.182 19.000 0.012 0.000 0.822 156 A HN 0.585 nan 8.150 nan 0.000 0.447 157 Q N -0.261 119.542 119.800 0.006 0.000 2.084 157 Q HA -0.044 4.302 4.340 0.009 0.000 0.202 157 Q C 2.076 178.076 176.000 0.001 0.000 0.978 157 Q CA 2.293 58.099 55.803 0.005 0.000 0.844 157 Q CB -0.686 28.056 28.738 0.007 0.000 0.898 157 Q HN 0.566 nan 8.270 nan 0.000 0.426 158 A N 0.169 122.988 122.820 -0.002 0.000 1.908 158 A HA -0.176 4.150 4.320 0.009 0.000 0.218 158 A C 2.137 179.713 177.584 -0.014 0.000 1.181 158 A CA 1.698 53.731 52.037 -0.007 0.000 0.627 158 A CB -0.792 18.202 19.000 -0.009 0.000 0.818 158 A HN 0.497 nan 8.150 nan 0.000 0.445 159 I N -0.123 120.439 120.570 -0.014 0.000 2.353 159 I HA -0.190 3.986 4.170 0.009 0.000 0.248 159 I C 2.083 178.195 176.117 -0.009 0.000 1.119 159 I CA 0.558 61.848 61.300 -0.017 0.000 1.417 159 I CB -0.288 37.702 38.000 -0.017 0.000 1.078 159 I HN 0.233 nan 8.210 nan 0.000 0.421 160 I N 0.917 121.487 120.570 -0.001 0.000 2.127 160 I HA -0.298 3.878 4.170 0.009 0.000 0.241 160 I C 2.164 178.279 176.117 -0.003 0.000 1.075 160 I CA 1.745 63.046 61.300 0.002 0.000 1.334 160 I CB -1.483 36.520 38.000 0.005 0.000 1.040 160 I HN 0.243 nan 8.210 nan 0.000 0.405 161 D N 0.936 121.333 120.400 -0.005 0.000 2.149 161 D HA -0.148 4.498 4.640 0.009 0.000 0.198 161 D C 2.350 178.644 176.300 -0.011 0.000 0.990 161 D CA 1.740 55.735 54.000 -0.007 0.000 0.839 161 D CB -0.196 40.600 40.800 -0.007 0.000 0.948 161 D HN 0.429 nan 8.370 nan 0.000 0.460 162 S N -1.020 114.671 115.700 -0.015 0.000 2.447 162 S HA 0.102 4.578 4.470 0.009 0.000 0.233 162 S C 1.719 176.308 174.600 -0.017 0.000 1.006 162 S CA 1.111 59.299 58.200 -0.020 0.000 0.957 162 S CB 0.237 63.419 63.200 -0.029 0.000 0.773 162 S HN 0.352 nan 8.310 nan 0.000 0.507 163 G N -0.612 108.181 108.800 -0.013 0.000 2.164 163 G HA2 -0.094 3.872 3.960 0.009 0.000 0.154 163 G HA3 -0.094 3.872 3.960 0.009 0.000 0.154 163 G C -0.030 174.865 174.900 -0.008 0.000 1.014 163 G CA -0.101 44.993 45.100 -0.010 0.000 0.683 163 G HN 0.596 nan 8.290 nan 0.000 0.500 164 T N 2.365 116.914 114.554 -0.008 0.000 2.812 164 T HA 0.605 4.960 4.350 0.009 0.000 0.282 164 T C -2.635 172.070 174.700 0.007 0.000 0.990 164 T CA -1.064 61.034 62.100 -0.004 0.000 0.960 164 T CB 2.785 71.644 68.868 -0.014 0.000 0.948 164 T HN 0.016 nan 8.240 nan 0.000 0.438 165 P HA 0.461 nan 4.420 nan 0.000 0.268 165 P C -1.292 176.037 177.300 0.049 0.000 1.208 165 P CA -0.261 62.858 63.100 0.031 0.000 0.777 165 P CB 0.499 32.220 31.700 0.035 0.000 0.875 166 A N 1.256 124.115 122.820 0.066 0.000 2.566 166 A HA 0.670 4.996 4.320 0.009 0.000 0.297 166 A C -0.756 176.905 177.584 0.128 0.000 1.059 166 A CA -0.335 51.759 52.037 0.095 0.000 0.691 166 A CB 1.134 20.169 19.000 0.058 0.000 1.282 166 A HN 0.514 nan 8.150 nan 0.000 0.401 167 S N 0.588 116.419 115.700 0.219 0.000 2.661 167 S HA 0.891 5.367 4.470 0.009 0.000 0.285 167 S C -0.818 173.938 174.600 0.261 0.000 1.138 167 S CA -0.671 57.690 58.200 0.268 0.000 0.855 167 S CB 1.171 64.617 63.200 0.410 0.000 1.136 167 S HN 0.757 nan 8.310 nan 0.000 0.484 168 I N 0.701 121.399 120.570 0.213 0.000 2.530 168 I HA 0.662 4.838 4.170 0.009 0.000 0.297 168 I C 0.390 176.626 176.117 0.198 0.000 1.011 168 I CA -0.786 60.539 61.300 0.041 0.000 1.107 168 I CB 2.217 40.228 38.000 0.018 0.000 1.285 168 I HN 0.921 nan 8.210 nan 0.000 0.436 169 G N 6.290 115.036 108.800 -0.091 0.000 2.544 169 G HA2 0.750 4.716 3.960 0.009 0.000 0.313 169 G HA3 0.750 4.716 3.960 0.009 0.000 0.313 169 G C -0.898 174.165 174.900 0.272 0.000 1.316 169 G CA -0.452 44.833 45.100 0.308 0.000 0.944 169 G HN 0.654 nan 8.290 nan 0.000 0.489 170 I N 0.646 121.361 120.570 0.243 0.000 2.892 170 I HA 0.565 4.741 4.170 0.009 0.000 0.306 170 I C 0.848 177.001 176.117 0.059 0.000 1.078 170 I CA -1.397 59.992 61.300 0.148 0.000 1.032 170 I CB 2.433 40.465 38.000 0.054 0.000 1.229 170 I HN 0.566 nan 8.210 nan 0.000 0.435 171 I N 1.166 121.749 120.570 0.022 0.000 3.030 171 I HA 0.217 4.393 4.170 0.009 0.000 0.270 171 I C 0.314 176.391 176.117 -0.067 0.000 1.211 171 I CA 0.215 61.477 61.300 -0.062 0.000 1.479 171 I CB -0.039 37.940 38.000 -0.036 0.000 1.105 171 I HN 0.448 nan 8.210 nan 0.000 0.447 172 L N 1.060 122.232 121.223 -0.085 0.000 2.567 172 L HA 0.258 4.604 4.340 0.009 0.000 0.238 172 L C 1.676 178.482 176.870 -0.107 0.000 1.168 172 L CA -0.117 54.641 54.840 -0.137 0.000 0.817 172 L CB 0.542 42.433 42.059 -0.279 0.000 1.409 172 L HN 0.056 nan 8.230 nan 0.000 0.502 173 E N -0.603 119.542 120.200 -0.093 0.000 2.216 173 E HA -0.098 4.257 4.350 0.009 0.000 0.192 173 E C -0.978 175.698 176.600 0.126 0.000 0.988 173 E CA 0.660 57.095 56.400 0.058 0.000 0.834 173 E CB 0.370 30.179 29.700 0.182 0.000 0.772 173 E HN 0.478 nan 8.360 nan 0.000 0.479 174 Y N -1.990 118.316 120.300 0.010 0.000 2.562 174 Y HA 0.604 5.159 4.550 0.009 0.000 0.345 174 Y C -2.932 172.974 175.900 0.011 0.000 1.045 174 Y CA -3.215 54.888 58.100 0.004 0.000 1.028 174 Y CB 0.703 39.159 38.460 -0.007 0.000 1.297 174 Y HN -0.235 nan 8.280 nan 0.000 0.463 175 P HA 0.244 nan 4.420 nan 0.000 0.278 175 P C -0.402 176.965 177.300 0.111 0.000 1.258 175 P CA -0.269 62.862 63.100 0.051 0.000 0.811 175 P CB 1.767 33.504 31.700 0.061 0.000 1.063 176 L N -0.709 120.546 121.223 0.054 0.000 3.598 176 L HA -0.177 4.169 4.340 0.009 0.000 0.422 176 L C 1.588 178.530 176.870 0.120 0.000 1.262 176 L CA 0.873 55.761 54.840 0.080 0.000 0.889 176 L CB -1.715 40.401 42.059 0.095 0.000 1.857 176 L HN 0.605 nan 8.230 nan 0.000 0.858 177 E N -0.562 119.673 120.200 0.057 0.000 2.409 177 E HA -0.160 4.196 4.350 0.009 0.000 0.198 177 E C 1.599 178.268 176.600 0.116 0.000 1.024 177 E CA 1.454 57.921 56.400 0.112 0.000 0.861 177 E CB -0.023 29.590 29.700 -0.145 0.000 0.788 177 E HN 0.730 nan 8.360 nan 0.000 0.521 178 R N -0.330 120.216 120.500 0.076 0.000 2.246 178 R HA 0.110 4.456 4.340 0.009 0.000 0.199 178 R C 1.590 177.936 176.300 0.077 0.000 0.984 178 R CA 0.755 56.895 56.100 0.068 0.000 1.015 178 R CB 0.241 30.570 30.300 0.049 0.000 0.930 178 R HN 0.104 nan 8.270 nan 0.000 0.475 179 Q N -0.897 118.956 119.800 0.088 0.000 2.353 179 Q HA 0.220 4.565 4.340 0.009 0.000 0.240 179 Q C -0.728 175.327 176.000 0.093 0.000 0.868 179 Q CA 0.324 56.177 55.803 0.083 0.000 0.944 179 Q CB 0.960 29.743 28.738 0.075 0.000 1.104 179 Q HN -0.045 nan 8.270 nan 0.000 0.531 180 L N 1.267 122.559 121.223 0.115 0.000 2.370 180 L HA 0.326 4.672 4.340 0.009 0.000 0.266 180 L C -0.500 176.425 176.870 0.092 0.000 1.002 180 L CA -1.024 53.873 54.840 0.095 0.000 0.818 180 L CB 1.640 43.742 42.059 0.071 0.000 1.325 180 L HN 0.140 nan 8.230 nan 0.000 0.418 181 D N 1.381 121.792 120.400 0.019 0.000 2.393 181 D HA 0.047 4.692 4.640 0.009 0.000 0.246 181 D C 1.022 177.070 176.300 -0.419 0.000 1.275 181 D CA -0.334 53.620 54.000 -0.076 0.000 0.979 181 D CB 0.745 41.533 40.800 -0.019 0.000 1.101 181 D HN 0.508 nan 8.370 nan 0.000 0.505 182 R N -0.343 119.772 120.500 -0.642 0.000 2.080 182 R HA -0.172 4.174 4.340 0.009 0.000 0.236 182 R C 1.185 177.067 176.300 -0.698 0.000 1.137 182 R CA 1.772 57.129 56.100 -1.240 0.000 0.943 182 R CB -0.250 29.658 30.300 -0.653 0.000 0.846 182 R HN 0.427 nan 8.270 nan 0.000 0.431 183 D N -0.563 119.620 120.400 -0.362 0.000 2.144 183 D HA -0.092 4.553 4.640 0.009 0.000 0.199 183 D C 1.735 177.709 176.300 -0.543 0.000 0.984 183 D CA 1.461 55.310 54.000 -0.252 0.000 0.834 183 D CB -0.539 40.252 40.800 -0.014 0.000 0.955 183 D HN 0.528 nan 8.370 nan 0.000 0.465 184 G N 0.579 108.926 108.800 -0.755 0.000 2.421 184 G HA2 -0.190 3.776 3.960 0.009 0.000 0.216 184 G HA3 -0.190 3.776 3.960 0.009 0.000 0.216 184 G C 1.734 176.395 174.900 -0.398 0.000 1.171 184 G CA 1.063 45.539 45.100 -1.040 0.000 0.775 184 G HN 0.400 nan 8.290 nan 0.000 0.543 185 G N 0.662 109.321 108.800 -0.235 0.000 2.422 185 G HA2 -0.124 3.842 3.960 0.009 0.000 0.218 185 G HA3 -0.124 3.842 3.960 0.009 0.000 0.218 185 G C 1.799 176.709 174.900 0.018 0.000 1.146 185 G CA 0.681 45.789 45.100 0.014 0.000 0.769 185 G HN 0.419 nan 8.290 nan 0.000 0.547 186 L N -0.928 120.253 121.223 -0.071 0.000 2.109 186 L HA 0.095 4.441 4.340 0.009 0.000 0.207 186 L C 2.509 179.366 176.870 -0.021 0.000 1.086 186 L CA 0.552 55.377 54.840 -0.025 0.000 0.760 186 L CB -0.384 41.649 42.059 -0.044 0.000 0.910 186 L HN 0.237 nan 8.230 nan 0.000 0.437 187 F N 0.804 120.627 119.950 -0.210 0.000 2.095 187 F HA -0.309 4.224 4.527 0.009 0.000 0.298 187 F C 2.293 178.032 175.800 -0.100 0.000 1.104 187 F CA 1.759 59.658 58.000 -0.169 0.000 1.232 187 F CB -0.150 38.671 39.000 -0.299 0.000 0.987 187 F HN -0.066 nan 8.300 nan 0.000 0.475 188 L N 1.069 122.356 121.223 0.106 0.000 2.017 188 L HA -0.203 4.142 4.340 0.009 0.000 0.208 188 L C 2.499 179.351 176.870 -0.029 0.000 1.073 188 L CA 2.126 56.999 54.840 0.054 0.000 0.745 188 L CB -1.082 41.032 42.059 0.091 0.000 0.894 188 L HN 0.209 nan 8.230 nan 0.000 0.432 189 K N -0.658 119.733 120.400 -0.014 0.000 2.044 189 K HA -0.244 4.081 4.320 0.009 0.000 0.210 189 K C 1.699 178.256 176.600 -0.072 0.000 1.049 189 K CA 2.104 58.377 56.287 -0.024 0.000 0.927 189 K CB -0.245 32.257 32.500 0.004 0.000 0.713 189 K HN 0.431 nan 8.250 nan 0.000 0.443 190 D N 0.626 120.956 120.400 -0.118 0.000 2.097 190 D HA -0.140 4.505 4.640 0.009 0.000 0.195 190 D C 1.906 178.099 176.300 -0.178 0.000 0.989 190 D CA 0.986 54.894 54.000 -0.153 0.000 0.827 190 D CB -0.095 40.590 40.800 -0.191 0.000 0.966 190 D HN 0.125 nan 8.370 nan 0.000 0.456 191 K N 0.500 120.750 120.400 -0.249 0.000 2.097 191 K HA -0.038 4.287 4.320 0.009 0.000 0.206 191 K C 2.357 178.895 176.600 -0.104 0.000 1.049 191 K CA 0.405 56.569 56.287 -0.205 0.000 0.933 191 K CB -0.553 31.805 32.500 -0.235 0.000 0.717 191 K HN 0.270 nan 8.250 nan 0.000 0.442 192 L N 0.455 121.632 121.223 -0.077 0.000 2.109 192 L HA -0.171 4.175 4.340 0.009 0.000 0.207 192 L C 2.115 178.957 176.870 -0.048 0.000 1.086 192 L CA 1.141 55.954 54.840 -0.044 0.000 0.760 192 L CB -0.351 41.694 42.059 -0.023 0.000 0.910 192 L HN 0.118 nan 8.230 nan 0.000 0.437 193 D N 0.332 120.694 120.400 -0.062 0.000 2.149 193 D HA -0.179 4.467 4.640 0.009 0.000 0.201 193 D C 2.283 178.549 176.300 -0.058 0.000 0.972 193 D CA 0.838 54.801 54.000 -0.063 0.000 0.835 193 D CB 0.153 40.910 40.800 -0.072 0.000 0.966 193 D HN 0.209 nan 8.370 nan 0.000 0.476 194 R N -0.265 120.197 120.500 -0.064 0.000 2.276 194 R HA 0.001 4.346 4.340 0.009 0.000 0.203 194 R C 0.846 177.121 176.300 -0.042 0.000 1.017 194 R CA 0.455 56.523 56.100 -0.055 0.000 1.010 194 R CB -0.161 30.101 30.300 -0.064 0.000 0.900 194 R HN 0.140 nan 8.270 nan 0.000 0.469 195 L N 0.922 122.121 121.223 -0.040 0.000 2.611 195 L HA 0.329 4.675 4.340 0.009 0.000 0.229 195 L C 1.122 177.980 176.870 -0.020 0.000 1.137 195 L CA 1.037 55.861 54.840 -0.027 0.000 0.901 195 L CB 0.210 42.254 42.059 -0.024 0.000 1.098 195 L HN 0.592 nan 8.230 nan 0.000 0.456 196 G N -0.139 108.646 108.800 -0.024 0.000 2.179 196 G HA2 -0.287 3.678 3.960 0.009 0.000 0.260 196 G HA3 -0.287 3.678 3.960 0.009 0.000 0.260 196 G C 0.534 175.427 174.900 -0.012 0.000 0.977 196 G CA 0.114 45.204 45.100 -0.017 0.000 0.641 196 G HN 0.315 nan 8.290 nan 0.000 0.533 197 I N 1.564 122.124 120.570 -0.015 0.000 2.269 197 I HA 0.260 4.435 4.170 0.009 0.000 0.293 197 I C 0.646 176.749 176.117 -0.024 0.000 1.106 197 I CA -0.547 60.749 61.300 -0.007 0.000 1.248 197 I CB 0.915 38.914 38.000 -0.002 0.000 1.444 197 I HN 0.204 nan 8.210 nan 0.000 0.497 198 K N 7.883 128.265 120.400 -0.030 0.000 2.249 198 K HA 0.515 4.841 4.320 0.009 0.000 0.280 198 K C -0.939 175.614 176.600 -0.077 0.000 1.033 198 K CA -0.070 56.158 56.287 -0.099 0.000 0.946 198 K CB 0.890 33.286 32.500 -0.173 0.000 1.005 198 K HN 0.534 nan 8.250 nan 0.000 0.469 199 I N 5.171 125.674 120.570 -0.111 0.000 2.410 199 I HA 0.190 4.366 4.170 0.009 0.000 0.286 199 I C -0.976 175.107 176.117 -0.057 0.000 1.009 199 I CA -1.074 60.215 61.300 -0.019 0.000 1.111 199 I CB 1.068 39.078 38.000 0.016 0.000 1.262 199 I HN 0.613 nan 8.210 nan 0.000 0.443 200 Y N 4.527 124.911 120.300 0.140 0.000 2.436 200 Y HA 0.235 4.791 4.550 0.009 0.000 0.343 200 Y C 1.220 177.174 175.900 0.090 0.000 1.008 200 Y CA -0.348 57.834 58.100 0.136 0.000 1.241 200 Y CB 0.856 39.455 38.460 0.232 0.000 1.153 200 Y HN 0.505 nan 8.280 nan 0.000 0.521 201 T N -0.779 113.872 114.554 0.162 0.000 2.943 201 T HA 0.321 4.677 4.350 0.009 0.000 0.284 201 T C 0.034 174.765 174.700 0.052 0.000 1.015 201 T CA -1.048 61.104 62.100 0.085 0.000 1.042 201 T CB 0.817 69.719 68.868 0.057 0.000 1.055 201 T HN 0.697 nan 8.240 nan 0.000 0.500 202 N N 0.361 119.062 118.700 0.002 0.000 2.714 202 N HA -0.156 4.590 4.740 0.009 0.000 0.252 202 N C -0.679 174.781 175.510 -0.083 0.000 1.014 202 N CA 0.618 53.647 53.050 -0.036 0.000 0.735 202 N CB -1.254 37.227 38.487 -0.011 0.000 0.924 202 N HN 0.632 nan 8.380 nan 0.000 0.540 203 S N 0.414 116.017 115.700 -0.162 0.000 2.565 203 S HA 0.238 4.714 4.470 0.009 0.000 0.274 203 S C 0.427 174.728 174.600 -0.499 0.000 1.309 203 S CA -0.634 57.374 58.200 -0.321 0.000 1.043 203 S CB 1.079 64.008 63.200 -0.452 0.000 0.939 203 S HN 0.349 nan 8.310 nan 0.000 0.504 204 N N 1.549 120.031 118.700 -0.364 0.000 2.511 204 N HA 0.299 5.044 4.740 0.009 0.000 0.249 204 N C -0.078 175.307 175.510 -0.209 0.000 0.971 204 N CA -0.762 52.115 53.050 -0.288 0.000 0.938 204 N CB 0.015 38.433 38.487 -0.116 0.000 1.131 204 N HN 0.516 nan 8.380 nan 0.000 0.505 205 F N 1.103 121.100 119.950 0.078 0.000 2.365 205 F HA -0.011 4.522 4.527 0.009 0.000 0.300 205 F C 1.919 177.810 175.800 0.151 0.000 1.090 205 F CA 0.526 58.591 58.000 0.109 0.000 1.408 205 F CB 0.319 39.402 39.000 0.139 0.000 1.060 205 F HN 0.473 nan 8.300 nan 0.000 0.534 206 E N 0.379 120.737 120.200 0.262 0.000 2.204 206 E HA -0.166 4.189 4.350 0.009 0.000 0.195 206 E C 1.369 178.132 176.600 0.273 0.000 0.990 206 E CA 0.923 57.495 56.400 0.286 0.000 0.821 206 E CB -0.158 29.622 29.700 0.133 0.000 0.750 206 E HN 0.534 nan 8.360 nan 0.000 0.477 207 E N -0.526 119.738 120.200 0.106 0.000 2.463 207 E HA 0.092 4.448 4.350 0.009 0.000 0.193 207 E C 0.767 177.330 176.600 -0.061 0.000 1.041 207 E CA 0.112 56.518 56.400 0.010 0.000 0.879 207 E CB 0.410 30.102 29.700 -0.014 0.000 0.997 207 E HN 0.285 nan 8.360 nan 0.000 0.478 208 M N -0.195 119.376 119.600 -0.048 0.000 2.785 208 M HA 0.222 4.708 4.480 0.009 0.000 0.374 208 M C 1.459 177.624 176.300 -0.225 0.000 1.221 208 M CA -0.229 54.976 55.300 -0.158 0.000 0.912 208 M CB 1.083 33.596 32.600 -0.143 0.000 1.355 208 M HN -0.003 nan 8.290 nan 0.000 0.513 209 G N 1.161 109.740 108.800 -0.369 0.000 2.491 209 G HA2 -0.240 3.726 3.960 0.009 0.000 0.218 209 G HA3 -0.240 3.726 3.960 0.009 0.000 0.218 209 G C 1.004 175.712 174.900 -0.320 0.000 1.180 209 G CA 1.280 46.007 45.100 -0.621 0.000 0.774 209 G HN 0.343 nan 8.290 nan 0.000 0.562 210 D N -0.022 120.222 120.400 -0.260 0.000 2.104 210 D HA -0.101 4.545 4.640 0.009 0.000 0.194 210 D C 2.382 178.575 176.300 -0.178 0.000 0.994 210 D CA 0.784 54.677 54.000 -0.180 0.000 0.830 210 D CB -0.379 40.334 40.800 -0.145 0.000 0.959 210 D HN 0.257 nan 8.370 nan 0.000 0.452 211 L N 0.635 121.706 121.223 -0.254 0.000 2.044 211 L HA -0.016 4.330 4.340 0.009 0.000 0.205 211 L C 2.150 178.842 176.870 -0.297 0.000 1.075 211 L CA 1.194 55.845 54.840 -0.315 0.000 0.747 211 L CB -0.531 41.209 42.059 -0.532 0.000 0.903 211 L HN -0.018 nan 8.230 nan 0.000 0.435 212 I N -0.634 119.756 120.570 -0.300 0.000 2.163 212 I HA -0.349 3.827 4.170 0.009 0.000 0.243 212 I C 2.757 178.861 176.117 -0.022 0.000 1.085 212 I CA 1.474 62.705 61.300 -0.115 0.000 1.347 212 I CB -0.294 37.703 38.000 -0.004 0.000 1.044 212 I HN 0.279 nan 8.210 nan 0.000 0.408 213 R N 0.603 121.078 120.500 -0.041 0.000 2.083 213 R HA -0.184 4.162 4.340 0.009 0.000 0.237 213 R C 2.343 178.641 176.300 -0.003 0.000 1.137 213 R CA 2.023 58.118 56.100 -0.009 0.000 0.951 213 R CB -0.195 30.085 30.300 -0.033 0.000 0.851 213 R HN 0.463 nan 8.270 nan 0.000 0.434 214 S N -0.961 114.721 115.700 -0.030 0.000 2.603 214 S HA 0.110 4.586 4.470 0.009 0.000 0.220 214 S C 0.317 174.920 174.600 0.006 0.000 0.967 214 S CA -0.346 57.845 58.200 -0.015 0.000 0.920 214 S CB 0.446 63.626 63.200 -0.033 0.000 0.773 214 S HN 0.018 nan 8.310 nan 0.000 0.529 215 S N 0.777 116.491 115.700 0.024 0.000 2.621 215 S HA 0.496 4.971 4.470 0.009 0.000 0.302 215 S C -0.299 174.361 174.600 0.100 0.000 1.093 215 S CA -0.820 57.420 58.200 0.067 0.000 1.017 215 S CB 1.401 64.669 63.200 0.113 0.000 1.077 215 S HN 0.539 nan 8.310 nan 0.000 0.517 216 C N 3.706 123.059 119.300 0.088 0.000 2.555 216 C HA 0.561 5.027 4.460 0.009 0.000 0.385 216 C C 0.393 175.482 174.990 0.165 0.000 1.296 216 C CA -0.495 58.584 59.018 0.102 0.000 1.757 216 C CB -1.836 25.867 27.740 -0.062 0.000 2.445 216 C HN 0.691 nan 8.230 nan 0.000 0.571 217 V N 7.439 127.512 119.914 0.265 0.000 2.370 217 V HA 0.708 4.834 4.120 0.009 0.000 0.279 217 V C -0.413 175.811 176.094 0.215 0.000 1.029 217 V CA -0.302 62.124 62.300 0.211 0.000 0.870 217 V CB 0.898 32.823 31.823 0.171 0.000 0.984 217 V HN 0.764 nan 8.190 nan 0.000 0.451 218 I N 5.495 126.121 120.570 0.093 0.000 2.389 218 I HA 0.477 4.653 4.170 0.009 0.000 0.288 218 I C 0.478 176.579 176.117 -0.025 0.000 0.999 218 I CA -0.456 60.892 61.300 0.080 0.000 1.129 218 I CB 2.279 40.309 38.000 0.050 0.000 1.288 218 I HN 0.812 nan 8.210 nan 0.000 0.444 219 T N 2.629 117.175 114.554 -0.014 0.000 2.771 219 T HA 0.736 5.091 4.350 0.009 0.000 0.291 219 T C -0.005 174.685 174.700 -0.017 0.000 0.954 219 T CA -0.740 61.326 62.100 -0.056 0.000 1.045 219 T CB 1.573 70.406 68.868 -0.060 0.000 0.917 219 T HN 0.688 nan 8.240 nan 0.000 0.484 220 A N 3.153 125.956 122.820 -0.029 0.000 2.978 220 A HA 0.568 4.893 4.320 0.009 0.000 0.341 220 A C 0.531 178.116 177.584 0.002 0.000 1.105 220 A CA -0.803 51.234 52.037 0.001 0.000 0.819 220 A CB 0.082 19.079 19.000 -0.004 0.000 1.080 220 A HN 1.400 nan 8.150 nan 0.000 0.476 221 V N -0.928 118.992 119.914 0.010 0.000 2.915 221 V HA 0.669 4.795 4.120 0.009 0.000 0.364 221 V C 0.630 176.737 176.094 0.021 0.000 1.354 221 V CA 0.047 62.353 62.300 0.010 0.000 1.213 221 V CB -0.958 30.866 31.823 0.002 0.000 1.268 221 V HN 2.023 nan 8.190 nan 0.000 0.557 222 G N -0.223 108.598 108.800 0.035 0.000 2.728 222 G HA2 0.102 4.068 3.960 0.009 0.000 0.294 222 G HA3 0.102 4.068 3.960 0.009 0.000 0.294 222 G C -0.887 174.042 174.900 0.048 0.000 1.342 222 G CA -0.175 44.950 45.100 0.043 0.000 0.866 222 G HN 1.137 nan 8.290 nan 0.000 0.534 223 V N 0.362 120.305 119.914 0.048 0.000 3.120 223 V HA 0.776 4.901 4.120 0.009 0.000 0.303 223 V C -0.310 175.798 176.094 0.024 0.000 1.238 223 V CA -0.790 61.537 62.300 0.046 0.000 1.008 223 V CB 2.290 34.187 31.823 0.124 0.000 1.064 223 V HN 1.001 nan 8.190 nan 0.000 0.434 224 K N 3.356 123.753 120.400 -0.006 0.000 2.435 224 K HA 0.565 4.890 4.320 0.009 0.000 0.251 224 K C -2.880 173.709 176.600 -0.017 0.000 0.954 224 K CA -1.987 54.296 56.287 -0.007 0.000 0.820 224 K CB 2.463 34.953 32.500 -0.017 0.000 1.292 224 K HN 0.311 nan 8.250 nan 0.000 0.436 225 P HA -0.120 nan 4.420 nan 0.000 0.261 225 P C -0.882 176.399 177.300 -0.032 0.000 1.173 225 P CA 0.316 63.408 63.100 -0.012 0.000 0.760 225 P CB 0.291 31.978 31.700 -0.020 0.000 0.783 226 N N 3.657 122.350 118.700 -0.011 0.000 2.521 226 N HA 0.177 4.922 4.740 0.009 0.000 0.236 226 N C -0.360 175.138 175.510 -0.019 0.000 1.067 226 N CA -0.210 52.847 53.050 0.013 0.000 0.939 226 N CB -0.373 38.150 38.487 0.059 0.000 1.201 226 N HN 0.113 nan 8.380 nan 0.000 0.511 227 L N 0.105 121.212 121.223 -0.193 0.000 3.510 227 L HA 0.529 4.874 4.340 0.009 0.000 0.324 227 L C 0.565 177.049 176.870 -0.644 0.000 1.307 227 L CA -0.272 54.206 54.840 -0.605 0.000 1.011 227 L CB 0.143 41.958 42.059 -0.408 0.000 1.422 227 L HN 0.006 nan 8.230 nan 0.000 0.617 228 D N 1.403 121.626 120.400 -0.296 0.000 2.221 228 D HA -0.163 4.482 4.640 0.009 0.000 0.204 228 D C 1.876 178.097 176.300 -0.132 0.000 0.982 228 D CA 1.866 55.784 54.000 -0.138 0.000 0.857 228 D CB -0.161 40.655 40.800 0.027 0.000 0.934 228 D HN 0.655 nan 8.370 nan 0.000 0.475 229 F N 0.439 120.384 119.950 -0.009 0.000 2.583 229 F HA 0.013 4.545 4.527 0.009 0.000 0.297 229 F C 1.919 177.704 175.800 -0.026 0.000 1.131 229 F CA 0.152 58.133 58.000 -0.031 0.000 1.467 229 F CB -1.143 37.787 39.000 -0.117 0.000 1.097 229 F HN 0.010 nan 8.300 nan 0.000 0.586 230 I N 0.111 120.466 120.570 -0.358 0.000 3.728 230 I HA 0.066 4.242 4.170 0.009 0.000 0.307 230 I C 2.182 178.248 176.117 -0.085 0.000 1.276 230 I CA 0.242 61.441 61.300 -0.170 0.000 1.285 230 I CB -0.494 37.356 38.000 -0.250 0.000 1.038 230 I HN 0.145 nan 8.210 nan 0.000 0.445 231 K N 2.140 122.493 120.400 -0.077 0.000 2.173 231 K HA -0.247 4.079 4.320 0.009 0.000 0.207 231 K C 1.317 177.907 176.600 -0.017 0.000 1.046 231 K CA 2.218 58.478 56.287 -0.044 0.000 0.929 231 K CB -0.729 31.756 32.500 -0.025 0.000 0.720 231 K HN 0.620 nan 8.250 nan 0.000 0.453 232 D N 0.892 121.294 120.400 0.003 0.000 2.348 232 D HA -0.072 4.573 4.640 0.009 0.000 0.211 232 D C 0.854 177.160 176.300 0.010 0.000 0.998 232 D CA 0.761 54.768 54.000 0.012 0.000 0.873 232 D CB -0.204 40.612 40.800 0.027 0.000 0.925 232 D HN 0.423 nan 8.370 nan 0.000 0.524 233 T N -1.898 112.660 114.554 0.006 0.000 2.884 233 T HA 0.276 4.632 4.350 0.009 0.000 0.277 233 T C 0.634 175.331 174.700 -0.004 0.000 0.976 233 T CA -0.622 61.484 62.100 0.009 0.000 0.956 233 T CB 1.968 70.849 68.868 0.020 0.000 1.113 233 T HN -0.276 nan 8.240 nan 0.000 0.554 234 E N 0.313 120.511 120.200 -0.002 0.000 2.419 234 E HA 0.275 4.630 4.350 0.009 0.000 0.190 234 E C 0.027 176.617 176.600 -0.017 0.000 1.040 234 E CA -0.222 56.172 56.400 -0.010 0.000 0.900 234 E CB -0.338 29.358 29.700 -0.006 0.000 1.054 234 E HN 0.615 nan 8.360 nan 0.000 0.462 235 I N 1.893 122.451 120.570 -0.020 0.000 2.587 235 I HA -0.035 4.141 4.170 0.009 0.000 0.284 235 I C 0.741 176.834 176.117 -0.040 0.000 1.134 235 I CA -0.130 61.152 61.300 -0.030 0.000 1.410 235 I CB 0.547 38.528 38.000 -0.033 0.000 1.392 235 I HN -0.056 nan 8.210 nan 0.000 0.545 236 A N 5.931 128.729 122.820 -0.037 0.000 2.440 236 A HA 0.552 4.878 4.320 0.009 0.000 0.251 236 A C 0.209 177.768 177.584 -0.042 0.000 1.089 236 A CA -0.100 51.914 52.037 -0.037 0.000 0.779 236 A CB 0.249 19.229 19.000 -0.034 0.000 1.022 236 A HN 0.775 nan 8.150 nan 0.000 0.492 237 S N 1.787 117.461 115.700 -0.043 0.000 2.556 237 S HA 0.730 5.205 4.470 0.009 0.000 0.271 237 S C -0.283 174.296 174.600 -0.035 0.000 1.135 237 S CA -0.858 57.315 58.200 -0.045 0.000 0.858 237 S CB 1.868 65.028 63.200 -0.065 0.000 1.114 237 S HN 0.619 nan 8.310 nan 0.000 0.468 238 K N 1.371 121.753 120.400 -0.029 0.000 3.332 238 K HA 0.377 4.703 4.320 0.009 0.000 0.254 238 K C 1.975 178.563 176.600 -0.020 0.000 1.304 238 K CA -0.209 56.065 56.287 -0.021 0.000 1.215 238 K CB -0.789 31.702 32.500 -0.014 0.000 2.064 238 K HN 0.654 nan 8.250 nan 0.000 0.423 239 R N 0.823 121.316 120.500 -0.011 0.000 2.055 239 R HA 0.023 4.369 4.340 0.009 0.000 0.226 239 R C 0.975 177.265 176.300 -0.016 0.000 1.135 239 R CA 1.501 57.595 56.100 -0.009 0.000 0.959 239 R CB -0.299 30.005 30.300 0.005 0.000 0.854 239 R HN 0.283 nan 8.270 nan 0.000 0.431 240 G N -0.172 108.622 108.800 -0.010 0.000 2.932 240 G HA2 0.469 4.434 3.960 0.009 0.000 0.283 240 G HA3 0.469 4.434 3.960 0.009 0.000 0.283 240 G C -0.827 174.058 174.900 -0.026 0.000 1.336 240 G CA -0.987 44.104 45.100 -0.015 0.000 1.056 240 G HN 0.136 nan 8.290 nan 0.000 0.522 241 I N 0.653 121.204 120.570 -0.031 0.000 2.533 241 I HA 0.047 4.223 4.170 0.009 0.000 0.284 241 I C -0.301 175.810 176.117 -0.010 0.000 1.109 241 I CA -0.487 60.793 61.300 -0.033 0.000 1.412 241 I CB 0.895 38.873 38.000 -0.036 0.000 1.396 241 I HN -0.007 nan 8.210 nan 0.000 0.543 242 L N 8.409 129.622 121.223 -0.017 0.000 2.410 242 L HA 0.246 4.591 4.340 0.009 0.000 0.273 242 L C 0.137 177.008 176.870 0.002 0.000 1.144 242 L CA 0.234 55.067 54.840 -0.011 0.000 0.863 242 L CB 0.784 42.824 42.059 -0.033 0.000 1.140 242 L HN 0.384 nan 8.230 nan 0.000 0.463 243 V N 1.537 121.476 119.914 0.043 0.000 2.962 243 V HA 0.649 4.774 4.120 0.009 0.000 0.313 243 V C -0.183 175.995 176.094 0.139 0.000 1.099 243 V CA -1.095 61.248 62.300 0.071 0.000 0.971 243 V CB 1.630 33.494 31.823 0.068 0.000 1.028 243 V HN 0.882 nan 8.190 nan 0.000 0.430 244 N N 1.286 120.055 118.700 0.114 0.000 2.431 244 N HA 0.194 4.940 4.740 0.009 0.000 0.289 244 N C 0.337 176.005 175.510 0.263 0.000 1.277 244 N CA -0.005 53.144 53.050 0.164 0.000 0.972 244 N CB 0.522 39.062 38.487 0.088 0.000 1.143 244 N HN 0.825 nan 8.380 nan 0.000 0.578 245 D N -1.050 119.497 120.400 0.245 0.000 2.312 245 D HA -0.180 4.466 4.640 0.009 0.000 0.211 245 D C 0.834 177.056 176.300 -0.131 0.000 0.964 245 D CA 1.166 55.206 54.000 0.067 0.000 0.877 245 D CB -0.545 40.312 40.800 0.095 0.000 0.924 245 D HN 0.527 nan 8.370 nan 0.000 0.515 246 H N 0.135 119.279 119.070 0.123 0.000 2.547 246 H HA 0.147 4.708 4.556 0.009 0.000 0.266 246 H C 0.917 176.332 175.328 0.146 0.000 0.988 246 H CA 0.209 56.330 56.048 0.122 0.000 1.147 246 H CB 0.176 30.020 29.762 0.138 0.000 1.365 246 H HN 0.015 nan 8.280 nan 0.000 0.589 247 M N 0.040 119.728 119.600 0.147 0.000 2.818 247 M HA -0.214 4.271 4.480 0.009 0.000 0.194 247 M C -0.294 176.125 176.300 0.199 0.000 0.586 247 M CA 0.588 55.962 55.300 0.123 0.000 0.664 247 M CB -2.228 30.418 32.600 0.076 0.000 2.418 247 M HN 0.344 nan 8.290 nan 0.000 0.517 248 E N 0.931 121.202 120.200 0.119 0.000 2.313 248 E HA 0.367 4.722 4.350 0.009 0.000 0.276 248 E C 1.103 177.651 176.600 -0.086 0.000 1.031 248 E CA 0.186 56.505 56.400 -0.134 0.000 0.857 248 E CB 0.971 30.590 29.700 -0.136 0.000 1.040 248 E HN 0.434 nan 8.360 nan 0.000 0.408 249 T N -0.860 113.611 114.554 -0.138 0.000 2.793 249 T HA 0.019 4.374 4.350 0.009 0.000 0.299 249 T C 1.475 176.130 174.700 -0.076 0.000 1.038 249 T CA -0.106 61.948 62.100 -0.077 0.000 0.948 249 T CB 0.927 69.756 68.868 -0.066 0.000 1.231 249 T HN 0.440 nan 8.240 nan 0.000 0.538 250 S N -0.537 115.131 115.700 -0.053 0.000 2.469 250 S HA 0.052 4.528 4.470 0.009 0.000 0.238 250 S C 0.760 175.333 174.600 -0.045 0.000 0.998 250 S CA 0.096 58.270 58.200 -0.044 0.000 0.957 250 S CB -0.587 62.593 63.200 -0.034 0.000 0.764 250 S HN 0.588 nan 8.310 nan 0.000 0.514 251 I N 1.800 122.337 120.570 -0.055 0.000 2.404 251 I HA 0.455 4.630 4.170 0.009 0.000 0.293 251 I C 0.073 176.148 176.117 -0.071 0.000 0.992 251 I CA -1.153 60.122 61.300 -0.042 0.000 1.149 251 I CB 1.549 39.541 38.000 -0.013 0.000 1.315 251 I HN 0.049 nan 8.210 nan 0.000 0.446 252 K N 4.907 125.276 120.400 -0.051 0.000 2.524 252 K HA -0.056 4.270 4.320 0.009 0.000 0.279 252 K C 0.299 176.870 176.600 -0.047 0.000 0.993 252 K CA 1.018 57.267 56.287 -0.062 0.000 1.030 252 K CB 0.097 32.583 32.500 -0.024 0.000 0.891 252 K HN 0.580 nan 8.250 nan 0.000 0.488 253 D N 1.155 121.490 120.400 -0.109 0.000 3.028 253 D HA -0.222 4.423 4.640 0.009 0.000 0.207 253 D C -0.506 175.799 176.300 0.009 0.000 1.100 253 D CA 1.243 55.247 54.000 0.008 0.000 0.995 253 D CB -1.204 39.685 40.800 0.148 0.000 1.108 253 D HN 0.467 nan 8.370 nan 0.000 0.421 254 I N 0.807 121.283 120.570 -0.156 0.000 2.378 254 I HA 0.309 4.485 4.170 0.009 0.000 0.291 254 I C -0.068 175.891 176.117 -0.264 0.000 0.992 254 I CA -0.783 60.445 61.300 -0.120 0.000 1.154 254 I CB 1.031 38.996 38.000 -0.059 0.000 1.315 254 I HN -0.242 nan 8.210 nan 0.000 0.448 255 Y N 4.177 124.449 120.300 -0.046 0.000 2.587 255 Y HA 0.836 5.390 4.550 0.006 0.000 0.337 255 Y C 0.271 176.149 175.900 -0.037 0.000 1.065 255 Y CA -0.878 57.203 58.100 -0.031 0.000 1.126 255 Y CB 1.864 40.303 38.460 -0.034 0.000 1.279 255 Y HN 0.580 nan 8.280 nan 0.000 0.489 256 A N 0.338 123.237 122.820 0.131 0.000 2.587 256 A HA 0.910 5.235 4.320 0.009 0.000 0.293 256 A C -1.401 176.193 177.584 0.016 0.000 1.087 256 A CA -0.590 51.483 52.037 0.060 0.000 0.692 256 A CB 0.928 19.949 19.000 0.034 0.000 1.291 256 A HN 1.217 nan 8.150 nan 0.000 0.407 257 C N -1.100 118.191 119.300 -0.015 0.000 3.283 257 C HA 0.950 5.416 4.460 0.009 0.000 0.359 257 C C 0.638 175.591 174.990 -0.062 0.000 1.160 257 C CA -0.036 58.937 59.018 -0.074 0.000 1.232 257 C CB 0.841 28.529 27.740 -0.087 0.000 1.571 257 C HN 3.067 nan 8.230 nan 0.000 0.522 258 G N 2.001 110.743 108.800 -0.098 0.000 2.499 258 G HA2 -0.119 3.847 3.960 0.009 0.000 0.232 258 G HA3 -0.119 3.847 3.960 0.009 0.000 0.232 258 G C 0.059 174.944 174.900 -0.024 0.000 1.251 258 G CA 0.936 45.999 45.100 -0.061 0.000 0.917 258 G HN 0.957 nan 8.290 nan 0.000 0.580 259 D N -0.628 119.776 120.400 0.006 0.000 2.221 259 D HA 0.012 4.657 4.640 0.009 0.000 0.204 259 D C 2.377 178.696 176.300 0.033 0.000 0.982 259 D CA 1.462 55.482 54.000 0.034 0.000 0.857 259 D CB -0.014 40.829 40.800 0.071 0.000 0.934 259 D HN 0.528 nan 8.370 nan 0.000 0.475 260 V N -0.556 119.375 119.914 0.028 0.000 3.306 260 V HA 0.202 4.327 4.120 0.009 0.000 0.264 260 V C 0.545 176.643 176.094 0.007 0.000 1.149 260 V CA 0.691 63.003 62.300 0.021 0.000 1.143 260 V CB -0.248 31.600 31.823 0.041 0.000 0.767 260 V HN 0.156 nan 8.190 nan 0.000 0.476 261 A N 0.375 123.200 122.820 0.007 0.000 2.324 261 A HA 0.673 4.998 4.320 0.009 0.000 0.330 261 A C -0.250 177.357 177.584 0.039 0.000 1.165 261 A CA -0.536 51.507 52.037 0.010 0.000 0.813 261 A CB 0.886 19.878 19.000 -0.014 0.000 1.197 261 A HN 0.461 nan 8.150 nan 0.000 0.484 262 E N 1.617 121.852 120.200 0.058 0.000 2.191 262 E HA 0.514 4.869 4.350 0.009 0.000 0.263 262 E C -2.050 174.643 176.600 0.154 0.000 0.881 262 E CA -0.397 56.057 56.400 0.090 0.000 0.757 262 E CB 0.953 30.679 29.700 0.044 0.000 1.147 262 E HN 0.487 nan 8.360 nan 0.000 0.414 263 F N 5.523 125.493 119.950 0.032 0.000 2.445 263 F HA 0.294 4.826 4.527 0.008 0.000 0.348 263 F C -0.930 174.968 175.800 0.164 0.000 1.125 263 F CA -0.706 57.330 58.000 0.059 0.000 0.983 263 F CB 0.360 39.446 39.000 0.144 0.000 1.198 263 F HN 0.659 nan 8.300 nan 0.000 0.436 264 Y N 4.473 124.513 120.300 -0.433 0.000 3.225 264 Y HA -0.202 4.352 4.550 0.007 0.000 0.211 264 Y C 1.502 177.311 175.900 -0.152 0.000 1.223 264 Y CA 1.146 59.026 58.100 -0.367 0.000 1.284 264 Y CB -1.073 37.047 38.460 -0.567 0.000 1.367 264 Y HN 1.144 nan 8.280 nan 0.000 0.566 265 G N -0.664 108.149 108.800 0.022 0.000 2.184 265 G HA2 -0.320 3.646 3.960 0.009 0.000 0.264 265 G HA3 -0.320 3.646 3.960 0.009 0.000 0.264 265 G C 0.179 175.118 174.900 0.065 0.000 0.975 265 G CA 0.268 45.391 45.100 0.039 0.000 0.642 265 G HN 0.382 nan 8.290 nan 0.000 0.536 266 K N 0.474 120.937 120.400 0.105 0.000 2.185 266 K HA 0.402 4.728 4.320 0.009 0.000 0.269 266 K C -0.450 176.231 176.600 0.136 0.000 0.987 266 K CA -0.616 55.748 56.287 0.128 0.000 0.865 266 K CB 1.232 33.833 32.500 0.169 0.000 1.090 266 K HN 0.202 nan 8.250 nan 0.000 0.450 267 N N 4.685 123.445 118.700 0.100 0.000 2.711 267 N HA 0.165 4.910 4.740 0.009 0.000 0.263 267 N C -2.197 173.357 175.510 0.074 0.000 1.667 267 N CA -1.215 51.885 53.050 0.082 0.000 0.785 267 N CB 0.965 39.487 38.487 0.058 0.000 1.231 267 N HN 0.272 nan 8.380 nan 0.000 0.503 268 P HA 0.184 nan 4.420 nan 0.000 0.225 268 P C 0.574 177.911 177.300 0.062 0.000 1.156 268 P CA 0.743 63.889 63.100 0.076 0.000 0.787 268 P CB 0.180 31.934 31.700 0.091 0.000 0.802 269 G N -0.339 108.494 108.800 0.055 0.000 2.256 269 G HA2 -0.212 3.754 3.960 0.009 0.000 0.272 269 G HA3 -0.212 3.754 3.960 0.009 0.000 0.272 269 G C -0.324 174.595 174.900 0.033 0.000 1.076 269 G CA -0.295 44.834 45.100 0.048 0.000 0.882 269 G HN 0.285 nan 8.290 nan 0.000 0.497 270 L N -0.971 120.268 121.223 0.027 0.000 2.342 270 L HA 0.583 4.928 4.340 0.009 0.000 0.271 270 L C 1.729 178.593 176.870 -0.011 0.000 1.008 270 L CA -1.141 53.708 54.840 0.015 0.000 0.818 270 L CB 1.626 43.710 42.059 0.041 0.000 1.296 270 L HN 0.096 nan 8.230 nan 0.000 0.427 271 I N 1.339 121.883 120.570 -0.043 0.000 2.315 271 I HA -0.204 3.971 4.170 0.009 0.000 0.248 271 I C 1.832 177.932 176.117 -0.028 0.000 1.117 271 I CA 1.170 62.415 61.300 -0.092 0.000 1.404 271 I CB 0.108 37.963 38.000 -0.241 0.000 1.071 271 I HN 0.734 nan 8.210 nan 0.000 0.419 272 N N 0.997 119.711 118.700 0.023 0.000 2.166 272 N HA -0.171 4.575 4.740 0.009 0.000 0.186 272 N C 1.820 177.370 175.510 0.067 0.000 1.019 272 N CA 1.588 54.673 53.050 0.059 0.000 0.856 272 N CB -0.367 38.166 38.487 0.076 0.000 0.993 272 N HN 0.434 nan 8.380 nan 0.000 0.426 273 I N 0.876 121.482 120.570 0.059 0.000 2.252 273 I HA -0.200 3.975 4.170 0.009 0.000 0.245 273 I C 2.314 178.400 176.117 -0.053 0.000 1.102 273 I CA 0.835 62.160 61.300 0.042 0.000 1.385 273 I CB -0.323 37.708 38.000 0.052 0.000 1.064 273 I HN 0.053 nan 8.210 nan 0.000 0.414 274 A N 1.177 123.972 122.820 -0.041 0.000 1.865 274 A HA -0.307 4.019 4.320 0.009 0.000 0.217 274 A C 2.066 179.628 177.584 -0.038 0.000 1.191 274 A CA 2.557 54.562 52.037 -0.054 0.000 0.623 274 A CB -1.063 17.905 19.000 -0.053 0.000 0.826 274 A HN 0.506 nan 8.150 nan 0.000 0.444 275 N N -0.705 117.993 118.700 -0.003 0.000 2.069 275 N HA -0.181 4.564 4.740 0.009 0.000 0.191 275 N C 1.850 177.371 175.510 0.018 0.000 1.031 275 N CA 1.983 55.053 53.050 0.033 0.000 0.852 275 N CB -0.127 38.399 38.487 0.065 0.000 1.018 275 N HN 0.323 nan 8.380 nan 0.000 0.423 276 K N 0.192 120.610 120.400 0.029 0.000 2.116 276 K HA -0.018 4.308 4.320 0.009 0.000 0.203 276 K C 1.987 178.571 176.600 -0.027 0.000 1.052 276 K CA 0.982 57.308 56.287 0.065 0.000 0.952 276 K CB -0.054 32.566 32.500 0.200 0.000 0.729 276 K HN 0.446 nan 8.250 nan 0.000 0.446 277 Q N -0.765 118.907 119.800 -0.214 0.000 2.079 277 Q HA -0.083 4.263 4.340 0.009 0.000 0.200 277 Q C 2.079 177.975 176.000 -0.173 0.000 0.974 277 Q CA 1.352 56.939 55.803 -0.360 0.000 0.840 277 Q CB -0.217 28.210 28.738 -0.519 0.000 0.898 277 Q HN 0.373 nan 8.270 nan 0.000 0.430 278 G N 1.320 110.052 108.800 -0.113 0.000 2.446 278 G HA2 -0.353 3.613 3.960 0.009 0.000 0.217 278 G HA3 -0.353 3.613 3.960 0.009 0.000 0.217 278 G C 1.203 176.053 174.900 -0.084 0.000 1.168 278 G CA 1.072 46.124 45.100 -0.081 0.000 0.771 278 G HN 0.425 nan 8.290 nan 0.000 0.551 279 E N -0.048 120.115 120.200 -0.062 0.000 2.049 279 E HA -0.149 4.206 4.350 0.009 0.000 0.198 279 E C 2.644 179.214 176.600 -0.050 0.000 1.007 279 E CA 1.536 57.905 56.400 -0.052 0.000 0.809 279 E CB -0.198 29.494 29.700 -0.015 0.000 0.749 279 E HN 0.243 nan 8.360 nan 0.000 0.450 280 V N 1.273 121.168 119.914 -0.032 0.000 2.332 280 V HA -0.289 3.837 4.120 0.009 0.000 0.248 280 V C 2.492 178.558 176.094 -0.047 0.000 1.055 280 V CA 1.855 64.150 62.300 -0.008 0.000 1.038 280 V CB -0.838 31.005 31.823 0.033 0.000 0.651 280 V HN 0.483 nan 8.190 nan 0.000 0.450 281 A N 0.453 123.220 122.820 -0.090 0.000 1.877 281 A HA -0.118 4.208 4.320 0.009 0.000 0.216 281 A C 2.440 179.823 177.584 -0.335 0.000 1.186 281 A CA 2.056 53.984 52.037 -0.181 0.000 0.620 281 A CB -1.299 17.632 19.000 -0.115 0.000 0.822 281 A HN 0.527 nan 8.150 nan 0.000 0.443 282 G N -0.404 108.267 108.800 -0.215 0.000 2.421 282 G HA2 -0.121 3.844 3.960 0.009 0.000 0.216 282 G HA3 -0.121 3.844 3.960 0.009 0.000 0.216 282 G C 1.386 176.175 174.900 -0.185 0.000 1.171 282 G CA 1.162 46.141 45.100 -0.202 0.000 0.775 282 G HN 0.326 nan 8.290 nan 0.000 0.543 283 L N 1.255 122.400 121.223 -0.130 0.000 2.012 283 L HA -0.049 4.297 4.340 0.009 0.000 0.210 283 L C 2.525 179.339 176.870 -0.093 0.000 1.073 283 L CA 1.339 56.129 54.840 -0.083 0.000 0.748 283 L CB -1.020 41.018 42.059 -0.035 0.000 0.891 283 L HN 0.228 nan 8.230 nan 0.000 0.431 284 N N -0.607 118.020 118.700 -0.122 0.000 2.142 284 N HA -0.110 4.636 4.740 0.009 0.000 0.186 284 N C 1.736 177.139 175.510 -0.178 0.000 1.023 284 N CA 1.348 54.349 53.050 -0.081 0.000 0.852 284 N CB 0.043 38.573 38.487 0.071 0.000 0.998 284 N HN 0.334 nan 8.380 nan 0.000 0.424 285 A N 0.370 122.878 122.820 -0.519 0.000 2.024 285 A HA -0.123 4.202 4.320 0.009 0.000 0.220 285 A C 2.105 179.606 177.584 -0.138 0.000 1.164 285 A CA 0.938 52.711 52.037 -0.439 0.000 0.643 285 A CB -0.484 18.183 19.000 -0.555 0.000 0.806 285 A HN 0.436 nan 8.150 nan 0.000 0.451 286 c N -0.979 117.549 118.600 -0.120 0.000 2.693 286 c HA 0.502 5.078 4.570 0.009 0.000 0.286 286 c C 1.754 175.825 174.090 -0.031 0.000 1.277 286 c CA 0.011 56.305 56.329 -0.059 0.000 1.705 286 c CB -1.217 41.256 42.510 -0.062 0.000 1.879 286 c HN 1.076 nan 8.230 nan 0.000 0.607 287 G N 1.619 110.406 108.800 -0.020 0.000 2.137 287 G HA2 -0.216 3.750 3.960 0.009 0.000 0.237 287 G HA3 -0.216 3.750 3.960 0.009 0.000 0.237 287 G C -0.253 174.642 174.900 -0.008 0.000 1.002 287 G CA 0.237 45.336 45.100 -0.003 0.000 0.702 287 G HN 0.660 nan 8.290 nan 0.000 0.515 288 E N 1.043 121.236 120.200 -0.012 0.000 2.114 288 E HA 0.345 4.701 4.350 0.009 0.000 0.266 288 E C 0.047 176.656 176.600 0.015 0.000 0.896 288 E CA -0.553 55.847 56.400 -0.001 0.000 0.750 288 E CB 0.528 30.227 29.700 -0.003 0.000 1.121 288 E HN 0.257 nan 8.360 nan 0.000 0.413 289 D N 4.012 124.421 120.400 0.014 0.000 2.977 289 D HA 0.068 4.713 4.640 0.009 0.000 0.241 289 D C 0.065 176.471 176.300 0.177 0.000 1.206 289 D CA -0.330 53.679 54.000 0.015 0.000 0.902 289 D CB -0.171 40.572 40.800 -0.094 0.000 1.131 289 D HN 0.329 nan 8.370 nan 0.000 0.447 290 A N 0.241 123.157 122.820 0.159 0.000 2.483 290 A HA 0.364 4.689 4.320 0.009 0.000 0.238 290 A C 0.362 178.082 177.584 0.225 0.000 1.070 290 A CA -0.251 51.879 52.037 0.156 0.000 0.770 290 A CB 0.391 19.445 19.000 0.090 0.000 1.008 290 A HN 0.301 nan 8.150 nan 0.000 0.497 291 S N 0.325 116.098 115.700 0.121 0.000 2.473 291 S HA 0.430 4.906 4.470 0.009 0.000 0.307 291 S C -0.759 173.862 174.600 0.036 0.000 1.094 291 S CA -0.254 57.963 58.200 0.029 0.000 1.070 291 S CB 0.769 63.955 63.200 -0.023 0.000 1.019 291 S HN 0.580 nan 8.310 nan 0.000 0.480 292 Y N 3.704 123.924 120.300 -0.133 0.000 2.377 292 Y HA 0.396 4.950 4.550 0.008 0.000 0.330 292 Y C 0.359 176.182 175.900 -0.128 0.000 1.108 292 Y CA -0.081 57.908 58.100 -0.186 0.000 1.308 292 Y CB 0.471 38.708 38.460 -0.371 0.000 1.216 292 Y HN 0.616 nan 8.280 nan 0.000 0.518 293 S N 4.815 120.096 115.700 -0.699 0.000 2.503 293 S HA 0.296 4.772 4.470 0.009 0.000 0.301 293 S C -0.784 173.305 174.600 -0.851 0.000 1.087 293 S CA -1.135 56.759 58.200 -0.510 0.000 1.042 293 S CB 1.524 64.601 63.200 -0.205 0.000 1.043 293 S HN 0.847 nan 8.310 nan 0.000 0.489 294 E N 1.335 121.349 120.200 -0.311 0.000 2.558 294 E HA 0.038 4.393 4.350 0.009 0.000 0.255 294 E C 0.156 176.684 176.600 -0.119 0.000 0.968 294 E CA 0.060 56.400 56.400 -0.100 0.000 0.939 294 E CB 0.214 29.997 29.700 0.139 0.000 0.921 294 E HN 0.730 nan 8.360 nan 0.000 0.477 295 I N 4.616 125.158 120.570 -0.046 0.000 3.081 295 I HA -0.007 4.169 4.170 0.009 0.000 0.274 295 I C 0.517 176.653 176.117 0.032 0.000 1.178 295 I CA -0.172 61.121 61.300 -0.013 0.000 1.460 295 I CB 0.143 38.168 38.000 0.042 0.000 1.137 295 I HN 0.481 nan 8.210 nan 0.000 0.443 296 I N 4.346 124.956 120.570 0.067 0.000 2.347 296 I HA 0.230 4.405 4.170 0.009 0.000 0.294 296 I C -2.053 174.100 176.117 0.059 0.000 1.090 296 I CA -1.673 59.673 61.300 0.078 0.000 1.314 296 I CB -1.366 36.698 38.000 0.107 0.000 1.423 296 I HN 0.022 nan 8.210 nan 0.000 0.503 297 P HA 0.594 nan 4.420 nan 0.000 0.285 297 P C -0.907 176.424 177.300 0.053 0.000 1.285 297 P CA -0.635 62.493 63.100 0.048 0.000 0.854 297 P CB 1.595 33.319 31.700 0.040 0.000 1.180 298 S N -1.158 114.572 115.700 0.050 0.000 2.461 298 S HA 0.433 4.909 4.470 0.009 0.000 0.245 298 S C -3.129 171.500 174.600 0.048 0.000 1.039 298 S CA -1.009 57.221 58.200 0.051 0.000 1.077 298 S CB 0.526 63.758 63.200 0.053 0.000 1.171 298 S HN 0.157 nan 8.310 nan 0.000 0.433 299 P HA 0.414 nan 4.420 nan 0.000 0.280 299 P C 0.180 177.509 177.300 0.047 0.000 1.300 299 P CA -0.500 62.627 63.100 0.045 0.000 0.785 299 P CB 0.199 31.924 31.700 0.041 0.000 0.874 300 I N 1.758 122.358 120.570 0.049 0.000 3.062 300 I HA 0.626 4.802 4.170 0.009 0.000 0.318 300 I C 0.032 176.180 176.117 0.052 0.000 1.026 300 I CA -1.389 59.941 61.300 0.050 0.000 1.096 300 I CB 1.079 39.110 38.000 0.051 0.000 1.348 300 I HN 0.124 nan 8.210 nan 0.000 0.543 301 L N 0.020 121.274 121.223 0.051 0.000 2.286 301 L HA 0.589 4.934 4.340 0.009 0.000 0.265 301 L C -0.049 176.846 176.870 0.042 0.000 1.012 301 L CA -1.023 53.845 54.840 0.046 0.000 0.818 301 L CB 1.627 43.713 42.059 0.046 0.000 1.337 301 L HN 0.564 nan 8.230 nan 0.000 0.438 302 K N 0.680 121.103 120.400 0.038 0.000 2.627 302 K HA 0.282 4.607 4.320 0.009 0.000 0.212 302 K C -0.314 176.303 176.600 0.029 0.000 1.041 302 K CA -0.118 56.189 56.287 0.033 0.000 1.205 302 K CB 0.351 32.871 32.500 0.033 0.000 0.936 302 K HN 0.369 nan 8.250 nan 0.000 0.489 303 V N 0.970 120.903 119.914 0.031 0.000 2.439 303 V HA 0.016 4.141 4.120 0.009 0.000 0.282 303 V C 0.239 176.347 176.094 0.024 0.000 1.039 303 V CA -0.051 62.265 62.300 0.026 0.000 0.913 303 V CB 1.268 33.107 31.823 0.027 0.000 0.983 303 V HN 0.541 nan 8.190 nan 0.000 0.460 304 S N 4.490 120.200 115.700 0.017 0.000 3.295 304 S HA -0.242 4.234 4.470 0.009 0.000 0.353 304 S C 1.240 175.850 174.600 0.016 0.000 1.155 304 S CA 1.407 59.615 58.200 0.012 0.000 0.996 304 S CB -1.576 61.628 63.200 0.007 0.000 0.932 304 S HN 2.379 nan 8.310 nan 0.000 0.556 305 G N -0.130 108.683 108.800 0.021 0.000 2.198 305 G HA2 -0.298 3.667 3.960 0.009 0.000 0.260 305 G HA3 -0.298 3.667 3.960 0.009 0.000 0.260 305 G C -0.110 174.811 174.900 0.036 0.000 1.025 305 G CA 0.441 45.556 45.100 0.025 0.000 0.769 305 G HN 0.779 nan 8.290 nan 0.000 0.507 306 I N 1.570 122.166 120.570 0.043 0.000 2.389 306 I HA 0.450 4.626 4.170 0.009 0.000 0.288 306 I C 0.565 176.724 176.117 0.069 0.000 0.999 306 I CA -0.583 60.755 61.300 0.064 0.000 1.129 306 I CB 1.905 39.946 38.000 0.068 0.000 1.288 306 I HN 0.265 nan 8.210 nan 0.000 0.444 307 S N 7.071 122.816 115.700 0.076 0.000 2.525 307 S HA 0.813 5.289 4.470 0.009 0.000 0.290 307 S C -0.657 173.990 174.600 0.077 0.000 1.152 307 S CA -0.655 57.585 58.200 0.067 0.000 1.072 307 S CB 1.736 64.970 63.200 0.056 0.000 1.027 307 S HN 0.489 nan 8.310 nan 0.000 0.500 308 I N 2.551 123.162 120.570 0.068 0.000 2.569 308 I HA 0.480 4.655 4.170 0.009 0.000 0.290 308 I C -1.066 175.087 176.117 0.059 0.000 1.088 308 I CA -0.990 60.353 61.300 0.071 0.000 1.047 308 I CB 2.023 40.070 38.000 0.077 0.000 1.237 308 I HN 0.832 nan 8.210 nan 0.000 0.421 309 I N 3.571 124.175 120.570 0.055 0.000 2.465 309 I HA 0.741 4.916 4.170 0.009 0.000 0.291 309 I C -0.803 175.345 176.117 0.051 0.000 1.014 309 I CA 0.102 61.431 61.300 0.049 0.000 1.093 309 I CB 2.120 40.144 38.000 0.040 0.000 1.267 309 I HN 0.457 nan 8.210 nan 0.000 0.431 310 S N 5.759 121.491 115.700 0.052 0.000 2.538 310 S HA 0.835 5.310 4.470 0.009 0.000 0.288 310 S C -1.263 173.366 174.600 0.049 0.000 1.108 310 S CA -0.363 57.870 58.200 0.054 0.000 0.971 310 S CB 0.997 64.234 63.200 0.062 0.000 1.041 310 S HN 0.866 nan 8.310 nan 0.000 0.483 311 C N 3.326 122.653 119.300 0.045 0.000 2.535 311 C HA 0.942 5.407 4.460 0.009 0.000 0.319 311 C C 0.766 175.780 174.990 0.040 0.000 1.171 311 C CA 0.145 59.188 59.018 0.041 0.000 1.394 311 C CB 0.215 27.978 27.740 0.037 0.000 1.990 311 C HN 1.507 nan 8.230 nan 0.000 0.466 312 G N 2.873 111.696 108.800 0.039 0.000 2.828 312 G HA2 -0.071 3.894 3.960 0.009 0.000 0.463 312 G HA3 -0.071 3.894 3.960 0.009 0.000 0.463 312 G C -0.669 174.254 174.900 0.038 0.000 1.394 312 G CA -0.082 45.039 45.100 0.036 0.000 0.862 312 G HN 0.941 nan 8.290 nan 0.000 0.540 313 D N 0.576 120.996 120.400 0.034 0.000 2.441 313 D HA 0.267 4.912 4.640 0.009 0.000 0.243 313 D C 1.892 178.215 176.300 0.038 0.000 1.257 313 D CA -0.349 53.673 54.000 0.035 0.000 1.027 313 D CB -0.216 40.602 40.800 0.030 0.000 1.084 313 D HN 0.385 nan 8.370 nan 0.000 0.514 314 I N 2.087 122.685 120.570 0.046 0.000 2.286 314 I HA -0.135 4.041 4.170 0.009 0.000 0.245 314 I C 2.096 178.248 176.117 0.058 0.000 1.104 314 I CA 0.794 62.125 61.300 0.052 0.000 1.397 314 I CB -0.631 37.408 38.000 0.064 0.000 1.072 314 I HN 0.543 nan 8.210 nan 0.000 0.417 315 E N 1.495 121.733 120.200 0.064 0.000 2.058 315 E HA -0.221 4.135 4.350 0.009 0.000 0.194 315 E C 0.959 177.594 176.600 0.059 0.000 0.997 315 E CA 1.549 57.993 56.400 0.073 0.000 0.801 315 E CB 0.037 29.777 29.700 0.066 0.000 0.746 315 E HN 0.559 nan 8.360 nan 0.000 0.450 316 N N 0.436 119.162 118.700 0.044 0.000 2.282 316 N HA 0.060 4.805 4.740 0.009 0.000 0.240 316 N C -0.617 174.909 175.510 0.026 0.000 1.182 316 N CA -0.361 52.709 53.050 0.034 0.000 0.874 316 N CB 0.405 38.910 38.487 0.029 0.000 1.126 316 N HN 0.014 nan 8.380 nan 0.000 0.516 317 N N 2.036 120.752 118.700 0.026 0.000 2.454 317 N HA -0.015 4.731 4.740 0.009 0.000 0.260 317 N C -0.538 174.977 175.510 0.009 0.000 1.218 317 N CA 0.613 53.673 53.050 0.017 0.000 0.904 317 N CB 0.541 39.038 38.487 0.016 0.000 1.065 317 N HN 0.020 nan 8.380 nan 0.000 0.462 318 K N 4.701 125.103 120.400 0.004 0.000 2.432 318 K HA 0.349 4.674 4.320 0.009 0.000 0.226 318 K C -2.226 174.368 176.600 -0.010 0.000 1.057 318 K CA -1.421 54.864 56.287 -0.003 0.000 1.034 318 K CB 1.276 33.776 32.500 -0.000 0.000 1.561 318 K HN 0.493 nan 8.250 nan 0.000 0.492 319 P HA 0.180 nan 4.420 nan 0.000 0.282 319 P C 0.667 177.942 177.300 -0.042 0.000 1.259 319 P CA -0.394 62.688 63.100 -0.029 0.000 0.826 319 P CB 1.200 32.874 31.700 -0.043 0.000 1.064 320 S N 0.010 115.684 115.700 -0.042 0.000 2.414 320 S HA 0.028 4.504 4.470 0.009 0.000 0.227 320 S C 0.668 175.212 174.600 -0.092 0.000 1.022 320 S CA 0.709 58.879 58.200 -0.049 0.000 0.958 320 S CB -0.167 63.016 63.200 -0.028 0.000 0.797 320 S HN 0.544 nan 8.310 nan 0.000 0.493 321 K N 0.117 120.438 120.400 -0.132 0.000 2.523 321 K HA 0.595 4.920 4.320 0.009 0.000 0.257 321 K C -2.231 174.171 176.600 -0.329 0.000 0.932 321 K CA -0.615 55.513 56.287 -0.265 0.000 0.812 321 K CB 2.493 34.800 32.500 -0.322 0.000 1.326 321 K HN 0.010 nan 8.250 nan 0.000 0.433 322 V N 4.274 123.925 119.914 -0.438 0.000 2.487 322 V HA 0.517 4.643 4.120 0.009 0.000 0.298 322 V C -1.204 174.575 176.094 -0.526 0.000 1.028 322 V CA -0.714 61.380 62.300 -0.344 0.000 0.860 322 V CB 1.155 32.871 31.823 -0.179 0.000 0.991 322 V HN 0.565 nan 8.190 nan 0.000 0.427 323 F N 4.036 123.928 119.950 -0.097 0.000 2.444 323 F HA 0.713 5.245 4.527 0.009 0.000 0.342 323 F C 0.311 176.020 175.800 -0.151 0.000 1.121 323 F CA -0.499 57.431 58.000 -0.116 0.000 0.997 323 F CB 1.506 40.427 39.000 -0.131 0.000 1.130 323 F HN 0.328 nan 8.300 nan 0.000 0.454 324 R N 1.492 121.997 120.500 0.009 0.000 2.686 324 R HA 0.728 5.073 4.340 0.009 0.000 0.286 324 R C -1.311 174.892 176.300 -0.162 0.000 0.969 324 R CA -0.555 55.459 56.100 -0.143 0.000 0.898 324 R CB 1.953 32.196 30.300 -0.096 0.000 1.183 324 R HN 0.663 nan 8.270 nan 0.000 0.456 325 S N 1.642 117.146 115.700 -0.326 0.000 2.614 325 S HA 0.435 4.911 4.470 0.009 0.000 0.288 325 S C -1.415 173.001 174.600 -0.307 0.000 1.137 325 S CA -0.453 57.603 58.200 -0.240 0.000 0.992 325 S CB 1.787 64.869 63.200 -0.198 0.000 1.026 325 S HN 0.572 nan 8.310 nan 0.000 0.486 326 T N 5.146 119.640 114.554 -0.100 0.000 2.786 326 T HA 0.529 4.884 4.350 0.009 0.000 0.283 326 T C -0.528 174.213 174.700 0.069 0.000 0.992 326 T CA -0.537 61.579 62.100 0.026 0.000 0.954 326 T CB 1.385 70.371 68.868 0.197 0.000 0.934 326 T HN 0.694 nan 8.240 nan 0.000 0.440 327 Q N 1.212 121.071 119.800 0.098 0.000 2.572 327 Q HA 0.395 4.740 4.340 0.009 0.000 0.284 327 Q C 0.907 177.060 176.000 0.255 0.000 1.091 327 Q CA -0.894 54.985 55.803 0.127 0.000 0.840 327 Q CB 1.430 30.203 28.738 0.059 0.000 1.433 327 Q HN 0.529 nan 8.270 nan 0.000 0.471 328 E N 0.849 121.153 120.200 0.173 0.000 2.106 328 E HA -0.194 4.161 4.350 0.009 0.000 0.192 328 E C 0.796 177.519 176.600 0.204 0.000 0.984 328 E CA 2.165 58.661 56.400 0.160 0.000 0.806 328 E CB 0.206 29.956 29.700 0.083 0.000 0.750 328 E HN 0.625 nan 8.360 nan 0.000 0.458 329 D N -0.516 120.002 120.400 0.198 0.000 2.392 329 D HA 0.012 4.658 4.640 0.009 0.000 0.206 329 D C 0.301 176.755 176.300 0.257 0.000 1.046 329 D CA 0.141 54.253 54.000 0.187 0.000 0.865 329 D CB 0.123 40.984 40.800 0.102 0.000 0.969 329 D HN 0.256 nan 8.370 nan 0.000 0.509 330 K N -1.218 119.325 120.400 0.239 0.000 2.532 330 K HA 0.460 4.785 4.320 0.009 0.000 0.265 330 K C -2.072 174.359 176.600 -0.281 0.000 0.948 330 K CA -1.062 55.256 56.287 0.051 0.000 0.842 330 K CB 2.124 34.626 32.500 0.002 0.000 1.392 330 K HN -0.083 nan 8.250 nan 0.000 0.436 331 Y N 1.985 121.901 120.300 -0.639 0.000 2.391 331 Y HA 0.607 5.163 4.550 0.009 0.000 0.341 331 Y C -1.575 174.114 175.900 -0.353 0.000 0.965 331 Y CA -0.922 56.721 58.100 -0.762 0.000 1.067 331 Y CB 1.501 39.175 38.460 -1.310 0.000 1.199 331 Y HN 0.626 nan 8.280 nan 0.000 0.450 332 I N 6.957 126.969 120.570 -0.930 0.000 2.498 332 I HA 0.553 4.729 4.170 0.009 0.000 0.290 332 I C -1.385 174.265 176.117 -0.779 0.000 1.032 332 I CA -1.137 59.802 61.300 -0.602 0.000 1.073 332 I CB 2.068 39.864 38.000 -0.341 0.000 1.251 332 I HN 0.460 nan 8.210 nan 0.000 0.426 333 V N 6.245 125.922 119.914 -0.395 0.000 2.638 333 V HA 0.581 4.707 4.120 0.009 0.000 0.306 333 V C -1.486 174.563 176.094 -0.075 0.000 1.052 333 V CA -0.348 61.831 62.300 -0.203 0.000 0.885 333 V CB 1.914 33.725 31.823 -0.020 0.000 0.999 333 V HN 0.929 nan 8.190 nan 0.000 0.424 334 C N 8.401 127.683 119.300 -0.030 0.000 2.397 334 C HA 0.748 5.213 4.460 0.009 0.000 0.325 334 C C -0.579 174.428 174.990 0.030 0.000 1.201 334 C CA -0.636 58.386 59.018 0.007 0.000 1.377 334 C CB 0.741 28.488 27.740 0.013 0.000 2.038 334 C HN 0.940 nan 8.230 nan 0.000 0.457 335 M N 6.313 125.917 119.600 0.007 0.000 2.243 335 M HA 0.510 4.996 4.480 0.009 0.000 0.324 335 M C -1.064 175.234 176.300 -0.004 0.000 1.031 335 M CA -0.493 54.800 55.300 -0.012 0.000 0.949 335 M CB 1.661 34.255 32.600 -0.009 0.000 1.615 335 M HN 0.410 nan 8.290 nan 0.000 0.430 336 L N 3.098 124.311 121.223 -0.017 0.000 2.322 336 L HA 0.487 4.833 4.340 0.009 0.000 0.279 336 L C -0.208 176.663 176.870 0.001 0.000 1.036 336 L CA -0.112 54.730 54.840 0.003 0.000 0.807 336 L CB 1.537 43.608 42.059 0.019 0.000 1.226 336 L HN 0.533 nan 8.230 nan 0.000 0.433 337 K N 2.975 123.388 120.400 0.022 0.000 2.527 337 K HA 0.394 4.720 4.320 0.009 0.000 0.240 337 K C -0.393 176.228 176.600 0.035 0.000 0.989 337 K CA -0.180 56.120 56.287 0.021 0.000 0.985 337 K CB 0.373 32.887 32.500 0.022 0.000 1.221 337 K HN 0.597 nan 8.250 nan 0.000 0.458 338 E N 0.688 120.905 120.200 0.028 0.000 2.967 338 E HA -0.294 4.061 4.350 0.009 0.000 0.371 338 E C -0.039 176.600 176.600 0.065 0.000 1.444 338 E CA 1.803 58.227 56.400 0.039 0.000 1.223 338 E CB -0.987 28.736 29.700 0.038 0.000 1.674 338 E HN 0.826 nan 8.360 nan 0.000 0.528 339 N N 2.555 121.309 118.700 0.089 0.000 2.238 339 N HA 0.119 4.865 4.740 0.009 0.000 0.222 339 N C -0.276 175.371 175.510 0.228 0.000 1.133 339 N CA 0.267 53.404 53.050 0.144 0.000 0.854 339 N CB 0.492 39.054 38.487 0.124 0.000 1.041 339 N HN 0.169 nan 8.380 nan 0.000 0.510 340 K N 0.574 121.077 120.400 0.171 0.000 2.318 340 K HA 0.460 4.785 4.320 0.009 0.000 0.249 340 K C -0.416 176.263 176.600 0.132 0.000 0.942 340 K CA -0.784 55.627 56.287 0.206 0.000 0.808 340 K CB 2.391 34.967 32.500 0.126 0.000 1.189 340 K HN -0.027 nan 8.250 nan 0.000 0.428 341 I N 1.970 122.627 120.570 0.144 0.000 2.379 341 I HA -0.027 4.148 4.170 0.009 0.000 0.290 341 I C 0.830 176.983 176.117 0.060 0.000 1.063 341 I CA 0.211 61.538 61.300 0.045 0.000 1.351 341 I CB 0.730 38.732 38.000 0.003 0.000 1.410 341 I HN 0.732 nan 8.210 nan 0.000 0.505 342 D N 4.790 125.212 120.400 0.037 0.000 2.277 342 D HA 0.235 4.881 4.640 0.009 0.000 0.209 342 D C 0.235 176.553 176.300 0.029 0.000 0.970 342 D CA 0.430 54.450 54.000 0.033 0.000 0.874 342 D CB 0.580 41.395 40.800 0.025 0.000 0.982 342 D HN 0.625 nan 8.370 nan 0.000 0.504 343 A N -0.637 122.197 122.820 0.023 0.000 2.589 343 A HA 0.800 5.126 4.320 0.009 0.000 0.296 343 A C -1.555 176.040 177.584 0.019 0.000 1.062 343 A CA -0.151 51.901 52.037 0.025 0.000 0.686 343 A CB 1.585 20.601 19.000 0.026 0.000 1.282 343 A HN 0.287 nan 8.150 nan 0.000 0.404 344 A N -0.035 122.799 122.820 0.023 0.000 2.589 344 A HA 1.001 5.327 4.320 0.009 0.000 0.296 344 A C -0.625 176.977 177.584 0.029 0.000 1.062 344 A CA 0.103 52.149 52.037 0.015 0.000 0.686 344 A CB 1.104 20.103 19.000 -0.001 0.000 1.282 344 A HN 2.653 nan 8.150 nan 0.000 0.404 345 A N 0.454 123.294 122.820 0.034 0.000 2.475 345 A HA 0.810 5.135 4.320 0.009 0.000 0.301 345 A C -1.345 176.266 177.584 0.045 0.000 1.059 345 A CA -0.542 51.529 52.037 0.058 0.000 0.710 345 A CB 1.667 20.726 19.000 0.099 0.000 1.288 345 A HN 1.695 nan 8.150 nan 0.000 0.408 346 V N 2.618 122.558 119.914 0.045 0.000 2.686 346 V HA 0.444 4.570 4.120 0.009 0.000 0.306 346 V C -0.698 175.431 176.094 0.058 0.000 1.065 346 V CA -0.208 62.105 62.300 0.020 0.000 0.894 346 V CB 1.697 33.512 31.823 -0.014 0.000 1.004 346 V HN 0.755 nan 8.190 nan 0.000 0.424 347 I N 3.627 124.237 120.570 0.068 0.000 2.354 347 I HA 0.630 4.805 4.170 0.009 0.000 0.292 347 I C 1.150 177.321 176.117 0.091 0.000 0.989 347 I CA 0.006 61.367 61.300 0.101 0.000 1.188 347 I CB 1.476 39.570 38.000 0.156 0.000 1.342 347 I HN 0.912 nan 8.210 nan 0.000 0.457 348 G N 3.950 112.812 108.800 0.104 0.000 2.143 348 G HA2 -0.228 3.737 3.960 0.009 0.000 0.249 348 G HA3 -0.228 3.737 3.960 0.009 0.000 0.249 348 G C -0.176 174.759 174.900 0.058 0.000 0.981 348 G CA 0.023 45.184 45.100 0.101 0.000 0.665 348 G HN 0.716 nan 8.290 nan 0.000 0.528 349 D N -0.388 120.034 120.400 0.037 0.000 2.527 349 D HA 0.388 5.033 4.640 0.009 0.000 0.242 349 D C 1.303 177.613 176.300 0.017 0.000 1.285 349 D CA -0.085 53.927 54.000 0.020 0.000 0.886 349 D CB 0.785 41.585 40.800 0.001 0.000 1.402 349 D HN 0.015 nan 8.370 nan 0.000 0.528 350 V N 1.471 121.400 119.914 0.024 0.000 2.407 350 V HA -0.176 3.950 4.120 0.009 0.000 0.248 350 V C 2.413 178.518 176.094 0.017 0.000 1.055 350 V CA 2.068 64.382 62.300 0.024 0.000 1.049 350 V CB -0.280 31.560 31.823 0.028 0.000 0.662 350 V HN 0.514 nan 8.190 nan 0.000 0.455 351 S N -0.245 115.464 115.700 0.014 0.000 2.370 351 S HA -0.209 4.266 4.470 0.009 0.000 0.226 351 S C 1.928 176.531 174.600 0.006 0.000 1.033 351 S CA 2.105 60.311 58.200 0.010 0.000 1.011 351 S CB -0.287 62.918 63.200 0.008 0.000 0.852 351 S HN 0.436 nan 8.310 nan 0.000 0.457 352 L N 1.642 122.865 121.223 0.000 0.000 2.044 352 L HA 0.225 4.571 4.340 0.009 0.000 0.205 352 L C 2.415 179.283 176.870 -0.004 0.000 1.075 352 L CA 2.213 57.048 54.840 -0.008 0.000 0.747 352 L CB -1.507 40.537 42.059 -0.025 0.000 0.903 352 L HN 0.358 nan 8.230 nan 0.000 0.435 353 G N -1.554 107.246 108.800 0.001 0.000 2.469 353 G HA2 -0.305 3.661 3.960 0.009 0.000 0.219 353 G HA3 -0.305 3.661 3.960 0.009 0.000 0.219 353 G C 1.438 176.348 174.900 0.016 0.000 1.150 353 G CA 1.397 46.502 45.100 0.009 0.000 0.763 353 G HN 0.443 nan 8.290 nan 0.000 0.561 354 T N 0.571 115.136 114.554 0.018 0.000 2.746 354 T HA -0.058 4.297 4.350 0.009 0.000 0.267 354 T C 2.345 177.058 174.700 0.022 0.000 1.039 354 T CA 1.465 63.578 62.100 0.021 0.000 1.142 354 T CB -0.137 68.742 68.868 0.019 0.000 0.866 354 T HN 0.338 nan 8.240 nan 0.000 0.444 355 K N 0.677 121.089 120.400 0.020 0.000 2.026 355 K HA 0.040 4.365 4.320 0.009 0.000 0.208 355 K C 2.258 178.883 176.600 0.042 0.000 1.048 355 K CA 1.024 57.328 56.287 0.028 0.000 0.929 355 K CB -0.359 32.154 32.500 0.022 0.000 0.713 355 K HN 0.269 nan 8.250 nan 0.000 0.439 356 L N 1.253 122.494 121.223 0.030 0.000 2.046 356 L HA -0.198 4.147 4.340 0.009 0.000 0.208 356 L C 2.640 179.536 176.870 0.044 0.000 1.077 356 L CA 1.232 56.092 54.840 0.033 0.000 0.747 356 L CB -0.403 41.657 42.059 0.003 0.000 0.896 356 L HN 0.180 nan 8.230 nan 0.000 0.432 357 K N 0.681 121.102 120.400 0.035 0.000 2.020 357 K HA -0.251 4.075 4.320 0.009 0.000 0.212 357 K C 2.177 178.801 176.600 0.040 0.000 1.050 357 K CA 1.775 58.084 56.287 0.036 0.000 0.929 357 K CB -0.011 32.508 32.500 0.031 0.000 0.714 357 K HN 0.231 nan 8.250 nan 0.000 0.443 358 K N -0.145 120.278 120.400 0.038 0.000 2.026 358 K HA -0.140 4.186 4.320 0.009 0.000 0.208 358 K C 2.181 178.808 176.600 0.045 0.000 1.048 358 K CA 1.319 57.625 56.287 0.033 0.000 0.929 358 K CB -0.205 32.310 32.500 0.026 0.000 0.713 358 K HN 0.211 nan 8.250 nan 0.000 0.439 359 A N 1.470 124.336 122.820 0.076 0.000 1.883 359 A HA -0.205 4.121 4.320 0.009 0.000 0.217 359 A C 2.143 179.800 177.584 0.122 0.000 1.186 359 A CA 1.569 53.682 52.037 0.127 0.000 0.624 359 A CB -0.701 18.456 19.000 0.262 0.000 0.822 359 A HN 0.203 nan 8.150 nan 0.000 0.444 360 I N -0.232 120.398 120.570 0.099 0.000 2.142 360 I HA -0.262 3.914 4.170 0.009 0.000 0.240 360 I C 2.067 178.214 176.117 0.051 0.000 1.078 360 I CA 1.741 63.087 61.300 0.076 0.000 1.343 360 I CB -0.512 37.521 38.000 0.055 0.000 1.046 360 I HN 0.239 nan 8.210 nan 0.000 0.405 361 D N 0.445 120.868 120.400 0.038 0.000 2.123 361 D HA -0.154 4.491 4.640 0.009 0.000 0.196 361 D C 2.315 178.622 176.300 0.013 0.000 0.992 361 D CA 1.880 55.894 54.000 0.022 0.000 0.833 361 D CB -0.267 40.544 40.800 0.018 0.000 0.954 361 D HN 0.352 nan 8.370 nan 0.000 0.455 362 S N -0.775 114.934 115.700 0.014 0.000 2.562 362 S HA 0.023 4.499 4.470 0.009 0.000 0.221 362 S C 0.887 175.486 174.600 -0.002 0.000 0.975 362 S CA 0.659 58.859 58.200 -0.001 0.000 0.918 362 S CB 0.063 63.257 63.200 -0.010 0.000 0.772 362 S HN 0.089 nan 8.310 nan 0.000 0.531 363 S N 0.778 116.489 115.700 0.020 0.000 3.711 363 S HA -0.198 4.277 4.470 0.009 0.000 0.374 363 S C 0.028 174.635 174.600 0.011 0.000 0.969 363 S CA 0.459 58.676 58.200 0.029 0.000 1.198 363 S CB -1.874 61.334 63.200 0.014 0.000 0.903 363 S HN 0.833 nan 8.310 nan 0.000 0.493 364 K N 1.775 122.177 120.400 0.003 0.000 2.416 364 K HA 0.290 4.616 4.320 0.009 0.000 0.283 364 K C 0.449 176.961 176.600 -0.146 0.000 1.037 364 K CA 0.426 56.631 56.287 -0.137 0.000 0.995 364 K CB 0.343 32.686 32.500 -0.261 0.000 0.938 364 K HN 0.560 nan 8.250 nan 0.000 0.475 365 S N 3.384 118.965 115.700 -0.199 0.000 2.554 365 S HA 0.420 4.895 4.470 0.009 0.000 0.278 365 S C -0.544 173.885 174.600 -0.285 0.000 1.242 365 S CA -0.781 57.365 58.200 -0.090 0.000 1.051 365 S CB 0.507 63.682 63.200 -0.040 0.000 0.986 365 S HN 0.381 nan 8.310 nan 0.000 0.502 366 F N 1.817 121.769 119.950 0.002 0.000 2.382 366 F HA 0.290 4.823 4.527 0.010 0.000 0.361 366 F C 0.752 176.554 175.800 0.002 0.000 1.109 366 F CA -1.254 56.744 58.000 -0.003 0.000 1.031 366 F CB 1.449 40.446 39.000 -0.004 0.000 1.234 366 F HN 0.711 nan 8.300 nan 0.000 0.445 367 D N 0.091 120.553 120.400 0.102 0.000 2.348 367 D HA -0.110 4.536 4.640 0.009 0.000 0.216 367 D C 0.129 176.478 176.300 0.082 0.000 0.970 367 D CA 0.613 54.656 54.000 0.070 0.000 0.889 367 D CB -0.145 40.670 40.800 0.025 0.000 0.912 367 D HN 0.441 nan 8.370 nan 0.000 0.524 368 N N -0.042 118.725 118.700 0.113 0.000 2.483 368 N HA 0.316 5.062 4.740 0.009 0.000 0.267 368 N C -0.124 175.438 175.510 0.086 0.000 0.998 368 N CA -0.663 52.437 53.050 0.083 0.000 0.918 368 N CB 1.044 39.563 38.487 0.054 0.000 1.215 368 N HN 0.156 nan 8.380 nan 0.000 0.500 369 I N 0.929 121.550 120.570 0.086 0.000 3.856 369 I HA 0.269 4.445 4.170 0.009 0.000 0.330 369 I C 1.064 177.282 176.117 0.168 0.000 1.546 369 I CA -0.413 60.951 61.300 0.107 0.000 1.132 369 I CB 0.560 38.656 38.000 0.159 0.000 1.157 369 I HN 0.289 nan 8.210 nan 0.000 0.440 370 S N 0.563 116.316 115.700 0.087 0.000 2.481 370 S HA 0.053 4.528 4.470 0.009 0.000 0.231 370 S C 0.899 175.565 174.600 0.109 0.000 0.996 370 S CA 0.499 58.757 58.200 0.096 0.000 0.942 370 S CB -0.547 62.682 63.200 0.048 0.000 0.768 370 S HN 0.732 nan 8.310 nan 0.000 0.520 371 S N -0.989 114.697 115.700 -0.023 0.000 2.565 371 S HA 0.512 4.988 4.470 0.009 0.000 0.269 371 S C 0.176 174.385 174.600 -0.653 0.000 1.153 371 S CA -0.804 57.312 58.200 -0.140 0.000 0.835 371 S CB 0.798 63.948 63.200 -0.083 0.000 1.122 371 S HN 0.118 nan 8.310 nan 0.000 0.462 372 L N 0.796 121.576 121.223 -0.738 0.000 2.017 372 L HA -0.101 4.245 4.340 0.009 0.000 0.208 372 L C 1.790 178.396 176.870 -0.441 0.000 1.073 372 L CA 2.104 56.457 54.840 -0.812 0.000 0.745 372 L CB -0.695 41.128 42.059 -0.394 0.000 0.894 372 L HN 0.829 nan 8.230 nan 0.000 0.432 373 D N 0.226 120.469 120.400 -0.261 0.000 2.157 373 D HA -0.253 4.393 4.640 0.009 0.000 0.191 373 D C 2.110 178.320 176.300 -0.151 0.000 1.004 373 D CA 1.759 55.661 54.000 -0.163 0.000 0.854 373 D CB -0.085 40.654 40.800 -0.102 0.000 0.936 373 D HN 0.480 nan 8.370 nan 0.000 0.446 374 A N 0.201 122.923 122.820 -0.163 0.000 1.972 374 A HA -0.136 4.190 4.320 0.009 0.000 0.219 374 A C 2.425 179.959 177.584 -0.083 0.000 1.169 374 A CA 0.914 52.892 52.037 -0.098 0.000 0.635 374 A CB -0.580 18.376 19.000 -0.074 0.000 0.810 374 A HN 0.242 nan 8.150 nan 0.000 0.446 375 I N -0.497 119.936 120.570 -0.229 0.000 2.193 375 I HA -0.223 3.953 4.170 0.009 0.000 0.240 375 I C 2.317 178.375 176.117 -0.098 0.000 1.084 375 I CA 0.975 62.118 61.300 -0.262 0.000 1.365 375 I CB -0.363 37.270 38.000 -0.611 0.000 1.064 375 I HN 0.274 nan 8.210 nan 0.000 0.410 376 L N 0.614 121.749 121.223 -0.147 0.000 2.081 376 L HA -0.273 4.072 4.340 0.009 0.000 0.212 376 L C 1.865 178.728 176.870 -0.013 0.000 1.080 376 L CA 1.929 56.724 54.840 -0.076 0.000 0.754 376 L CB -0.891 41.109 42.059 -0.099 0.000 0.893 376 L HN 0.382 nan 8.230 nan 0.000 0.433 377 N N -0.531 118.162 118.700 -0.012 0.000 2.512 377 N HA -0.094 4.652 4.740 0.009 0.000 0.183 377 N C 1.018 176.550 175.510 0.036 0.000 1.073 377 N CA 0.340 53.394 53.050 0.005 0.000 0.911 377 N CB 0.038 38.521 38.487 -0.007 0.000 0.964 377 N HN 0.378 nan 8.380 nan 0.000 0.447 378 N N 0.246 119.005 118.700 0.098 0.000 2.204 378 N HA 0.089 4.835 4.740 0.009 0.000 0.219 378 N C -0.493 175.094 175.510 0.127 0.000 1.151 378 N CA -0.116 53.000 53.050 0.110 0.000 0.867 378 N CB 0.688 39.270 38.487 0.159 0.000 1.043 378 N HN 0.042 nan 8.380 nan 0.000 0.516 379 L N 0.000 121.308 121.223 0.142 0.000 2.949 379 L HA 0.000 4.346 4.340 0.009 0.000 0.249 379 L CA 0.000 54.912 54.840 0.119 0.000 0.813 379 L CB 0.000 42.115 42.059 0.093 0.000 0.961 379 L HN 0.000 nan 8.230 nan 0.000 0.502