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 2i57_1_D DATA FIRST_RESID 3 DATA SEQUENCE EFRIAQDVVA RENDRRASAL KEDYEALGAN LARRGVDIEA VTAKVEKFFV DATA SEQUENCE AVPSWGVGTG GTRFARFPGT GEPRGIFDKL DDCAVIQQLT RATPNVSLHI DATA SEQUENCE PWDKADPKEL KARGDALGLG FDAMNSNTFS DAPGQAHSYK YGSLSHTNAA DATA SEQUENCE TRAQAVEHNL ECIEIGKAIG SKALTVWIGD GSNFPGQSNF TRAFERYLSA DATA SEQUENCE MAEIYKGLPD DWKLFSEHKM YEPAFYSTVV QDWGTNYLIA QTLGPKAQCL DATA SEQUENCE VDLGHHAPNT NIEMIVARLI QFGKLGGFHF NDSKYGDDDL DAGAIEPYRL DATA SEQUENCE FLVFNELVDA EARGVKGFHP AHMIDQSHNV TDPIESLINS ANEIRRAYAQ DATA SEQUENCE ALLVDRAALS GYQEDNDALM ATETLKRAYR TDVEPILAEA RRRTGGAVDP DATA SEQUENCE VATYRASGYR ARVAAERPA 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.458 176.600 -0.237 0.000 1.382 3 E CA 0.000 56.381 56.400 -0.031 0.000 0.976 3 E CB 0.000 29.710 29.700 0.017 0.000 0.812 4 F N 1.428 121.387 119.950 0.014 0.000 2.460 4 F HA 0.444 4.971 4.527 -0.001 0.000 0.341 4 F C 1.358 177.176 175.800 0.030 0.000 1.130 4 F CA -1.069 56.937 58.000 0.011 0.000 0.962 4 F CB 1.529 40.532 39.000 0.005 0.000 1.171 4 F HN 0.384 nan 8.300 nan 0.000 0.436 5 R N 1.657 122.243 120.500 0.144 0.000 2.120 5 R HA 0.032 4.371 4.340 -0.001 0.000 0.234 5 R C 0.357 176.761 176.300 0.174 0.000 1.123 5 R CA 0.979 57.170 56.100 0.151 0.000 0.975 5 R CB -0.035 30.292 30.300 0.044 0.000 0.866 5 R HN 0.348 nan 8.270 nan 0.000 0.446 6 I N 1.017 121.671 120.570 0.139 0.000 2.354 6 I HA 0.242 4.412 4.170 -0.001 0.000 0.292 6 I C 0.215 176.402 176.117 0.116 0.000 0.989 6 I CA -1.668 59.702 61.300 0.116 0.000 1.188 6 I CB 1.150 39.190 38.000 0.068 0.000 1.342 6 I HN -0.080 nan 8.210 nan 0.000 0.457 7 A N 6.203 129.066 122.820 0.072 0.000 2.567 7 A HA 0.027 4.347 4.320 -0.001 0.000 0.240 7 A C 1.258 178.817 177.584 -0.042 0.000 1.053 7 A CA 0.131 52.176 52.037 0.012 0.000 0.755 7 A CB 0.058 19.061 19.000 0.005 0.000 0.978 7 A HN 0.824 nan 8.150 nan 0.000 0.507 8 Q N 1.161 120.872 119.800 -0.148 0.000 2.226 8 Q HA -0.204 4.136 4.340 -0.001 0.000 0.204 8 Q C 1.074 177.004 176.000 -0.117 0.000 0.975 8 Q CA 1.551 57.233 55.803 -0.202 0.000 0.866 8 Q CB -0.097 28.401 28.738 -0.401 0.000 0.915 8 Q HN 1.002 nan 8.270 nan 0.000 0.440 9 D N -0.101 120.245 120.400 -0.089 0.000 2.269 9 D HA -0.097 4.542 4.640 -0.001 0.000 0.208 9 D C 1.721 177.998 176.300 -0.039 0.000 0.963 9 D CA 0.628 54.591 54.000 -0.060 0.000 0.864 9 D CB -0.290 40.480 40.800 -0.050 0.000 0.936 9 D HN 0.080 nan 8.370 nan 0.000 0.505 10 V N 0.532 120.428 119.914 -0.030 0.000 2.407 10 V HA -0.156 3.963 4.120 -0.001 0.000 0.245 10 V C 2.809 178.896 176.094 -0.012 0.000 1.041 10 V CA 0.964 63.255 62.300 -0.015 0.000 1.040 10 V CB -0.172 31.649 31.823 -0.003 0.000 0.671 10 V HN 0.106 nan 8.190 nan 0.000 0.455 11 V N 0.606 120.511 119.914 -0.014 0.000 2.295 11 V HA -0.260 3.859 4.120 -0.001 0.000 0.246 11 V C 2.761 178.845 176.094 -0.016 0.000 1.049 11 V CA 2.127 64.423 62.300 -0.007 0.000 1.024 11 V CB -1.219 30.602 31.823 -0.003 0.000 0.648 11 V HN 0.542 nan 8.190 nan 0.000 0.447 12 A N -0.043 122.758 122.820 -0.031 0.000 1.883 12 A HA -0.281 4.039 4.320 -0.001 0.000 0.217 12 A C 2.433 180.003 177.584 -0.024 0.000 1.186 12 A CA 2.225 54.243 52.037 -0.032 0.000 0.624 12 A CB -0.632 18.342 19.000 -0.043 0.000 0.822 12 A HN 0.470 nan 8.150 nan 0.000 0.444 13 R N -0.524 119.962 120.500 -0.022 0.000 2.080 13 R HA -0.158 4.181 4.340 -0.001 0.000 0.236 13 R C 1.701 177.993 176.300 -0.012 0.000 1.137 13 R CA 1.731 57.821 56.100 -0.017 0.000 0.943 13 R CB -0.248 30.042 30.300 -0.017 0.000 0.846 13 R HN 0.437 nan 8.270 nan 0.000 0.431 14 E N 0.168 120.362 120.200 -0.009 0.000 2.347 14 E HA -0.104 4.245 4.350 -0.001 0.000 0.196 14 E C 1.319 177.916 176.600 -0.005 0.000 1.008 14 E CA 0.784 57.181 56.400 -0.004 0.000 0.852 14 E CB -0.223 29.479 29.700 0.003 0.000 0.783 14 E HN 0.532 nan 8.360 nan 0.000 0.505 15 N N 0.484 119.178 118.700 -0.009 0.000 2.220 15 N HA -0.085 4.655 4.740 -0.001 0.000 0.182 15 N C 1.160 176.661 175.510 -0.015 0.000 1.023 15 N CA 0.532 53.575 53.050 -0.013 0.000 0.856 15 N CB 0.202 38.680 38.487 -0.016 0.000 0.997 15 N HN 0.024 nan 8.380 nan 0.000 0.429 16 D N 1.064 121.454 120.400 -0.016 0.000 2.144 16 D HA -0.162 4.478 4.640 -0.001 0.000 0.199 16 D C 1.776 178.069 176.300 -0.013 0.000 0.984 16 D CA 0.807 54.798 54.000 -0.016 0.000 0.834 16 D CB -0.165 40.625 40.800 -0.017 0.000 0.955 16 D HN 0.217 nan 8.370 nan 0.000 0.465 17 R N 0.712 121.206 120.500 -0.011 0.000 2.152 17 R HA -0.043 4.296 4.340 -0.001 0.000 0.232 17 R C 1.513 177.809 176.300 -0.008 0.000 1.117 17 R CA 0.994 57.089 56.100 -0.009 0.000 0.981 17 R CB 0.203 30.499 30.300 -0.007 0.000 0.870 17 R HN 0.101 nan 8.270 nan 0.000 0.451 18 R N -1.319 119.176 120.500 -0.008 0.000 2.404 18 R HA 0.246 4.585 4.340 -0.001 0.000 0.237 18 R C 1.827 178.121 176.300 -0.009 0.000 0.907 18 R CA 0.403 56.499 56.100 -0.007 0.000 1.063 18 R CB 0.540 30.837 30.300 -0.006 0.000 1.134 18 R HN 0.097 nan 8.270 nan 0.000 0.529 19 A N 1.115 123.927 122.820 -0.013 0.000 1.917 19 A HA -0.249 4.070 4.320 -0.001 0.000 0.219 19 A C 2.158 179.734 177.584 -0.012 0.000 1.182 19 A CA 2.205 54.231 52.037 -0.018 0.000 0.633 19 A CB -0.618 18.369 19.000 -0.021 0.000 0.819 19 A HN 0.278 nan 8.150 nan 0.000 0.448 20 S N -0.527 115.168 115.700 -0.008 0.000 2.353 20 S HA -0.078 4.391 4.470 -0.001 0.000 0.222 20 S C 2.211 176.812 174.600 0.001 0.000 1.035 20 S CA 1.793 59.991 58.200 -0.004 0.000 1.025 20 S CB -0.555 62.643 63.200 -0.004 0.000 0.902 20 S HN 0.899 nan 8.310 nan 0.000 0.440 21 A N 1.343 124.164 122.820 0.001 0.000 1.902 21 A HA -0.007 4.313 4.320 -0.001 0.000 0.217 21 A C 2.173 179.765 177.584 0.013 0.000 1.181 21 A CA 1.692 53.732 52.037 0.004 0.000 0.623 21 A CB -0.946 18.054 19.000 0.000 0.000 0.818 21 A HN 0.578 nan 8.150 nan 0.000 0.443 22 L N 0.108 121.337 121.223 0.011 0.000 2.042 22 L HA -0.156 4.184 4.340 -0.001 0.000 0.210 22 L C 2.276 179.177 176.870 0.051 0.000 1.076 22 L CA 2.692 57.546 54.840 0.023 0.000 0.749 22 L CB -0.651 41.406 42.059 -0.004 0.000 0.893 22 L HN 0.477 nan 8.230 nan 0.000 0.432 23 K N -0.913 119.504 120.400 0.028 0.000 2.063 23 K HA -0.199 4.120 4.320 -0.001 0.000 0.208 23 K C 1.954 178.599 176.600 0.075 0.000 1.048 23 K CA 1.547 57.863 56.287 0.048 0.000 0.928 23 K CB -0.042 32.469 32.500 0.017 0.000 0.713 23 K HN 0.351 nan 8.250 nan 0.000 0.442 24 E N 1.160 121.387 120.200 0.044 0.000 2.051 24 E HA -0.185 4.164 4.350 -0.001 0.000 0.192 24 E C 1.801 178.423 176.600 0.036 0.000 0.991 24 E CA 1.241 57.660 56.400 0.032 0.000 0.799 24 E CB -0.282 29.427 29.700 0.014 0.000 0.748 24 E HN 0.425 nan 8.360 nan 0.000 0.449 25 D N -0.205 120.221 120.400 0.043 0.000 2.117 25 D HA -0.145 4.494 4.640 -0.001 0.000 0.198 25 D C 1.946 178.275 176.300 0.049 0.000 0.982 25 D CA 0.732 54.751 54.000 0.031 0.000 0.828 25 D CB -0.413 40.404 40.800 0.028 0.000 0.967 25 D HN 0.196 nan 8.370 nan 0.000 0.464 26 Y N 2.049 122.333 120.300 -0.027 0.000 2.145 26 Y HA -0.161 4.389 4.550 -0.001 0.000 0.286 26 Y C 2.160 178.045 175.900 -0.025 0.000 1.145 26 Y CA 1.607 59.691 58.100 -0.027 0.000 1.148 26 Y CB 0.054 38.501 38.460 -0.022 0.000 0.981 26 Y HN -0.040 nan 8.280 nan 0.000 0.507 27 E N -0.296 119.968 120.200 0.105 0.000 2.110 27 E HA -0.199 4.150 4.350 -0.001 0.000 0.193 27 E C 2.332 178.902 176.600 -0.049 0.000 0.988 27 E CA 0.856 57.272 56.400 0.027 0.000 0.804 27 E CB -0.291 29.444 29.700 0.059 0.000 0.745 27 E HN 0.565 nan 8.360 nan 0.000 0.458 28 A N 1.532 124.327 122.820 -0.042 0.000 1.873 28 A HA -0.154 4.166 4.320 -0.001 0.000 0.215 28 A C 2.195 179.721 177.584 -0.096 0.000 1.186 28 A CA 0.993 52.997 52.037 -0.056 0.000 0.616 28 A CB -0.558 18.417 19.000 -0.041 0.000 0.823 28 A HN 0.220 nan 8.150 nan 0.000 0.442 29 L N 0.331 121.473 121.223 -0.134 0.000 2.083 29 L HA -0.027 4.312 4.340 -0.001 0.000 0.209 29 L C 2.337 179.078 176.870 -0.215 0.000 1.083 29 L CA 2.256 56.992 54.840 -0.174 0.000 0.752 29 L CB -1.090 40.846 42.059 -0.206 0.000 0.899 29 L HN 0.306 nan 8.230 nan 0.000 0.433 30 G N -0.995 107.634 108.800 -0.284 0.000 2.440 30 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.218 30 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.218 30 G C 1.601 176.417 174.900 -0.139 0.000 1.154 30 G CA 0.848 45.794 45.100 -0.257 0.000 0.767 30 G HN 0.635 nan 8.290 nan 0.000 0.552 31 A N 1.008 123.765 122.820 -0.104 0.000 1.930 31 A HA -0.111 4.208 4.320 -0.001 0.000 0.217 31 A C 2.213 179.757 177.584 -0.067 0.000 1.175 31 A CA 1.884 53.880 52.037 -0.068 0.000 0.627 31 A CB -0.571 18.398 19.000 -0.051 0.000 0.815 31 A HN 0.461 nan 8.150 nan 0.000 0.443 32 N N 0.367 119.020 118.700 -0.079 0.000 2.142 32 N HA -0.108 4.632 4.740 -0.001 0.000 0.186 32 N C 1.740 177.208 175.510 -0.071 0.000 1.023 32 N CA 1.553 54.560 53.050 -0.071 0.000 0.852 32 N CB -0.238 38.202 38.487 -0.078 0.000 0.998 32 N HN 0.504 nan 8.380 nan 0.000 0.424 33 L N 0.713 121.882 121.223 -0.090 0.000 2.093 33 L HA -0.053 4.287 4.340 -0.001 0.000 0.208 33 L C 2.709 179.542 176.870 -0.062 0.000 1.085 33 L CA 1.018 55.810 54.840 -0.081 0.000 0.755 33 L CB -0.486 41.510 42.059 -0.106 0.000 0.904 33 L HN 0.171 nan 8.230 nan 0.000 0.435 34 A N 0.148 122.931 122.820 -0.062 0.000 1.933 34 A HA -0.185 4.134 4.320 -0.001 0.000 0.218 34 A C 2.359 179.922 177.584 -0.035 0.000 1.175 34 A CA 1.265 53.275 52.037 -0.045 0.000 0.628 34 A CB -0.432 18.543 19.000 -0.042 0.000 0.814 34 A HN 0.309 nan 8.150 nan 0.000 0.444 35 R N -0.867 119.611 120.500 -0.037 0.000 2.189 35 R HA -0.022 4.318 4.340 -0.001 0.000 0.223 35 R C 1.603 177.888 176.300 -0.025 0.000 1.092 35 R CA 1.163 57.245 56.100 -0.029 0.000 0.989 35 R CB -0.133 30.149 30.300 -0.031 0.000 0.876 35 R HN 0.441 nan 8.270 nan 0.000 0.457 36 R N -0.666 119.816 120.500 -0.030 0.000 2.334 36 R HA 0.114 4.453 4.340 -0.001 0.000 0.216 36 R C 0.663 176.951 176.300 -0.020 0.000 0.905 36 R CA 0.467 56.553 56.100 -0.023 0.000 1.064 36 R CB 0.890 31.173 30.300 -0.028 0.000 1.046 36 R HN 0.282 nan 8.270 nan 0.000 0.508 37 G N 0.759 109.545 108.800 -0.023 0.000 2.160 37 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.244 37 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.244 37 G C -0.187 174.700 174.900 -0.023 0.000 1.022 37 G CA 0.025 45.113 45.100 -0.020 0.000 0.741 37 G HN 0.146 nan 8.290 nan 0.000 0.508 38 V N 0.344 120.239 119.914 -0.032 0.000 2.540 38 V HA 0.528 4.648 4.120 -0.001 0.000 0.302 38 V C -0.393 175.675 176.094 -0.043 0.000 1.035 38 V CA -0.952 61.326 62.300 -0.037 0.000 0.873 38 V CB 2.013 33.809 31.823 -0.045 0.000 0.992 38 V HN 0.315 nan 8.190 nan 0.000 0.428 39 D N 3.525 123.905 120.400 -0.034 0.000 2.365 39 D HA 0.191 4.831 4.640 -0.001 0.000 0.237 39 D C 0.974 177.250 176.300 -0.040 0.000 1.190 39 D CA -0.106 53.876 54.000 -0.031 0.000 0.867 39 D CB 1.294 42.087 40.800 -0.012 0.000 1.050 39 D HN 0.559 nan 8.370 nan 0.000 0.491 40 I N 3.473 124.001 120.570 -0.070 0.000 2.335 40 I HA -0.231 3.938 4.170 -0.001 0.000 0.251 40 I C 1.550 177.663 176.117 -0.006 0.000 1.129 40 I CA 1.109 62.349 61.300 -0.100 0.000 1.402 40 I CB 0.373 38.216 38.000 -0.262 0.000 1.069 40 I HN 0.355 nan 8.210 nan 0.000 0.424 41 E N 0.983 121.205 120.200 0.036 0.000 2.110 41 E HA -0.194 4.156 4.350 -0.001 0.000 0.193 41 E C 2.230 178.861 176.600 0.052 0.000 0.988 41 E CA 1.314 57.764 56.400 0.083 0.000 0.804 41 E CB -0.341 29.402 29.700 0.072 0.000 0.745 41 E HN 0.643 nan 8.360 nan 0.000 0.458 42 A N 0.862 123.696 122.820 0.024 0.000 1.972 42 A HA -0.118 4.202 4.320 -0.001 0.000 0.219 42 A C 2.571 180.161 177.584 0.010 0.000 1.169 42 A CA 1.297 53.344 52.037 0.017 0.000 0.635 42 A CB -0.453 18.550 19.000 0.005 0.000 0.810 42 A HN 0.134 nan 8.150 nan 0.000 0.446 43 V N -0.555 119.355 119.914 -0.007 0.000 2.283 43 V HA -0.191 3.928 4.120 -0.001 0.000 0.243 43 V C 2.703 178.799 176.094 0.004 0.000 1.039 43 V CA 2.372 64.652 62.300 -0.033 0.000 1.016 43 V CB -1.406 30.379 31.823 -0.064 0.000 0.650 43 V HN 0.563 nan 8.190 nan 0.000 0.449 44 T N 0.821 115.405 114.554 0.050 0.000 2.684 44 T HA -0.224 4.126 4.350 -0.001 0.000 0.267 44 T C 2.091 176.828 174.700 0.062 0.000 1.036 44 T CA 1.803 63.952 62.100 0.082 0.000 1.148 44 T CB -0.531 68.428 68.868 0.153 0.000 0.863 44 T HN 0.566 nan 8.240 nan 0.000 0.436 45 A N 1.613 124.467 122.820 0.056 0.000 1.908 45 A HA -0.176 4.143 4.320 -0.001 0.000 0.218 45 A C 2.289 179.906 177.584 0.055 0.000 1.181 45 A CA 1.733 53.800 52.037 0.050 0.000 0.627 45 A CB -0.443 18.584 19.000 0.046 0.000 0.818 45 A HN 0.468 nan 8.150 nan 0.000 0.445 46 K N -0.659 119.782 120.400 0.069 0.000 2.062 46 K HA -0.007 4.312 4.320 -0.001 0.000 0.205 46 K C 1.905 178.621 176.600 0.192 0.000 1.051 46 K CA 1.185 57.548 56.287 0.126 0.000 0.941 46 K CB -0.299 32.280 32.500 0.132 0.000 0.719 46 K HN 0.304 nan 8.250 nan 0.000 0.440 47 V N 2.809 122.813 119.914 0.151 0.000 2.287 47 V HA -0.259 3.860 4.120 -0.001 0.000 0.248 47 V C 2.119 178.263 176.094 0.084 0.000 1.053 47 V CA 2.163 64.561 62.300 0.163 0.000 1.027 47 V CB -0.673 31.190 31.823 0.067 0.000 0.646 47 V HN 0.479 nan 8.190 nan 0.000 0.447 48 E N 0.333 120.561 120.200 0.047 0.000 2.472 48 E HA -0.193 4.157 4.350 -0.001 0.000 0.200 48 E C 1.633 178.185 176.600 -0.081 0.000 1.046 48 E CA 0.862 57.281 56.400 0.032 0.000 0.871 48 E CB -0.215 29.519 29.700 0.056 0.000 0.806 48 E HN 0.557 nan 8.360 nan 0.000 0.533 49 K N 0.112 120.396 120.400 -0.194 0.000 2.358 49 K HA 0.128 4.447 4.320 -0.001 0.000 0.197 49 K C -0.365 175.662 176.600 -0.954 0.000 1.025 49 K CA -0.354 55.628 56.287 -0.509 0.000 1.104 49 K CB 0.303 32.687 32.500 -0.194 0.000 0.855 49 K HN 0.047 nan 8.250 nan 0.000 0.531 50 F N 1.659 121.166 119.950 -0.738 0.000 2.421 50 F HA 0.271 4.797 4.527 -0.001 0.000 0.358 50 F C -0.648 174.801 175.800 -0.585 0.000 1.115 50 F CA -0.762 56.829 58.000 -0.681 0.000 1.160 50 F CB 0.292 38.932 39.000 -0.600 0.000 1.123 50 F HN -0.233 nan 8.300 nan 0.000 0.508 51 F N 5.164 124.697 119.950 -0.695 0.000 2.546 51 F HA 0.689 5.216 4.527 -0.001 0.000 0.320 51 F C -0.542 174.964 175.800 -0.490 0.000 1.076 51 F CA -1.480 56.274 58.000 -0.410 0.000 0.928 51 F CB 1.582 40.446 39.000 -0.227 0.000 1.189 51 F HN 0.212 nan 8.300 nan 0.000 0.465 52 V N 1.760 121.688 119.914 0.023 0.000 2.760 52 V HA 0.861 4.980 4.120 -0.001 0.000 0.309 52 V C -0.811 175.335 176.094 0.087 0.000 1.077 52 V CA -0.772 61.585 62.300 0.096 0.000 0.910 52 V CB 1.553 33.493 31.823 0.196 0.000 1.008 52 V HN 1.058 nan 8.190 nan 0.000 0.424 53 A N 5.640 128.516 122.820 0.093 0.000 2.388 53 A HA 0.693 5.013 4.320 -0.001 0.000 0.257 53 A C -0.307 177.274 177.584 -0.004 0.000 1.095 53 A CA -0.211 51.844 52.037 0.029 0.000 0.791 53 A CB 0.870 19.898 19.000 0.046 0.000 1.029 53 A HN 1.102 nan 8.150 nan 0.000 0.489 54 V N 4.637 124.513 119.914 -0.063 0.000 2.481 54 V HA 0.398 4.517 4.120 -0.001 0.000 0.286 54 V C -2.004 173.956 176.094 -0.224 0.000 1.042 54 V CA -1.410 60.816 62.300 -0.122 0.000 0.928 54 V CB 1.676 33.431 31.823 -0.113 0.000 0.986 54 V HN 0.865 nan 8.190 nan 0.000 0.462 55 P HA 0.160 nan 4.420 nan 0.000 0.287 55 P C 0.688 177.620 177.300 -0.613 0.000 1.281 55 P CA -0.197 62.332 63.100 -0.951 0.000 0.781 55 P CB 1.501 32.153 31.700 -1.747 0.000 0.903 56 S N 3.013 118.561 115.700 -0.252 0.000 2.400 56 S HA -0.182 4.288 4.470 -0.001 0.000 0.232 56 S C 1.474 176.148 174.600 0.123 0.000 1.025 56 S CA 0.761 58.997 58.200 0.060 0.000 0.993 56 S CB -1.422 61.948 63.200 0.282 0.000 0.808 56 S HN 0.697 nan 8.310 nan 0.000 0.478 57 W N 1.515 122.924 121.300 0.183 0.000 3.077 57 W HA 0.576 5.236 4.660 -0.001 0.000 0.245 57 W C 1.524 178.076 176.519 0.054 0.000 1.316 57 W CA -0.230 57.172 57.345 0.096 0.000 1.537 57 W CB -0.562 29.005 29.460 0.179 0.000 1.131 57 W HN 0.228 nan 8.180 nan 0.000 0.695 58 G N 0.421 109.095 108.800 -0.211 0.000 3.159 58 G HA2 0.056 4.015 3.960 -0.001 0.000 0.232 58 G HA3 0.056 4.015 3.960 -0.001 0.000 0.232 58 G C 0.970 175.937 174.900 0.112 0.000 1.116 58 G CA 0.380 45.459 45.100 -0.035 0.000 0.767 58 G HN 0.208 nan 8.290 nan 0.000 0.547 59 V N 0.784 120.713 119.914 0.024 0.000 2.871 59 V HA 0.184 4.304 4.120 -0.001 0.000 0.256 59 V C 1.783 177.912 176.094 0.059 0.000 1.082 59 V CA 1.148 63.461 62.300 0.022 0.000 1.105 59 V CB -0.285 31.549 31.823 0.019 0.000 0.713 59 V HN 0.309 nan 8.190 nan 0.000 0.473 60 G N -0.511 108.333 108.800 0.074 0.000 2.461 60 G HA2 0.443 4.402 3.960 -0.001 0.000 0.329 60 G HA3 0.443 4.402 3.960 -0.001 0.000 0.329 60 G C -0.330 174.625 174.900 0.091 0.000 1.170 60 G CA -0.271 44.870 45.100 0.069 0.000 0.935 60 G HN 0.126 nan 8.290 nan 0.000 0.492 61 T N 0.526 115.131 114.554 0.086 0.000 2.902 61 T HA 0.429 4.778 4.350 -0.001 0.000 0.301 61 T C 0.984 175.730 174.700 0.076 0.000 1.012 61 T CA 0.587 62.750 62.100 0.105 0.000 1.151 61 T CB 0.994 69.926 68.868 0.106 0.000 0.946 61 T HN 0.715 nan 8.240 nan 0.000 0.542 62 G N 1.022 109.874 108.800 0.086 0.000 2.522 62 G HA2 0.709 4.668 3.960 -0.001 0.000 0.304 62 G HA3 0.709 4.668 3.960 -0.001 0.000 0.304 62 G C -0.044 174.889 174.900 0.054 0.000 1.210 62 G CA -0.389 44.740 45.100 0.049 0.000 0.960 62 G HN 0.971 nan 8.290 nan 0.000 0.497 63 G N -1.848 106.973 108.800 0.034 0.000 2.721 63 G HA2 0.730 4.690 3.960 -0.001 0.000 0.296 63 G HA3 0.730 4.690 3.960 -0.001 0.000 0.296 63 G C -0.419 174.510 174.900 0.048 0.000 1.383 63 G CA 0.358 45.478 45.100 0.034 0.000 0.788 63 G HN 1.130 nan 8.290 nan 0.000 0.500 64 T N -3.080 111.510 114.554 0.060 0.000 2.807 64 T HA 0.441 4.791 4.350 -0.001 0.000 0.277 64 T C 1.374 176.083 174.700 0.014 0.000 1.006 64 T CA -0.201 61.949 62.100 0.083 0.000 1.006 64 T CB 1.660 70.647 68.868 0.197 0.000 1.274 64 T HN 0.772 nan 8.240 nan 0.000 0.569 65 R N -0.603 119.857 120.500 -0.066 0.000 2.280 65 R HA 0.130 4.469 4.340 -0.001 0.000 0.207 65 R C 1.092 177.205 176.300 -0.311 0.000 1.043 65 R CA 0.977 56.951 56.100 -0.210 0.000 1.006 65 R CB -0.659 29.454 30.300 -0.312 0.000 0.885 65 R HN 0.490 nan 8.270 nan 0.000 0.467 66 F N 0.941 120.895 119.950 0.008 0.000 2.446 66 F HA 0.391 4.917 4.527 -0.001 0.000 0.292 66 F C 1.113 176.876 175.800 -0.063 0.000 1.096 66 F CA 0.602 58.600 58.000 -0.003 0.000 1.438 66 F CB 0.401 39.419 39.000 0.029 0.000 1.107 66 F HN 0.220 nan 8.300 nan 0.000 0.546 67 A N -0.458 122.385 122.820 0.038 0.000 2.522 67 A HA 0.631 4.950 4.320 -0.001 0.000 0.291 67 A C -1.255 176.121 177.584 -0.347 0.000 1.039 67 A CA -0.862 51.031 52.037 -0.240 0.000 0.643 67 A CB 0.922 19.639 19.000 -0.473 0.000 1.310 67 A HN 0.043 nan 8.150 nan 0.000 0.436 68 R N 0.139 120.332 120.500 -0.512 0.000 2.538 68 R HA 0.684 5.023 4.340 -0.001 0.000 0.292 68 R C -2.144 173.870 176.300 -0.476 0.000 1.008 68 R CA -0.472 55.426 56.100 -0.337 0.000 0.896 68 R CB 0.888 31.099 30.300 -0.148 0.000 1.187 68 R HN 0.580 nan 8.270 nan 0.000 0.440 69 F N 5.678 125.658 119.950 0.050 0.000 2.366 69 F HA 0.344 4.871 4.527 -0.001 0.000 0.357 69 F C -1.618 174.208 175.800 0.043 0.000 1.107 69 F CA -2.096 55.931 58.000 0.045 0.000 1.208 69 F CB 1.032 40.060 39.000 0.046 0.000 1.464 69 F HN 0.296 nan 8.300 nan 0.000 0.501 70 P HA 0.172 nan 4.420 nan 0.000 0.269 70 P C 0.366 177.737 177.300 0.118 0.000 1.209 70 P CA 0.108 63.275 63.100 0.110 0.000 0.776 70 P CB 1.408 33.147 31.700 0.066 0.000 0.876 71 G N 1.342 110.201 108.800 0.100 0.000 2.606 71 G HA2 0.533 4.492 3.960 -0.001 0.000 0.262 71 G HA3 0.533 4.492 3.960 -0.001 0.000 0.262 71 G C -0.285 174.656 174.900 0.069 0.000 1.394 71 G CA -0.346 44.806 45.100 0.087 0.000 1.044 71 G HN 0.673 nan 8.290 nan 0.000 0.553 72 T N -3.792 110.798 114.554 0.059 0.000 2.918 72 T HA 0.473 4.822 4.350 -0.001 0.000 0.283 72 T C 1.150 175.874 174.700 0.040 0.000 1.001 72 T CA 0.672 62.797 62.100 0.042 0.000 1.041 72 T CB 1.144 70.029 68.868 0.029 0.000 1.028 72 T HN 2.166 nan 8.240 nan 0.000 0.511 73 G N 1.141 109.954 108.800 0.023 0.000 2.249 73 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.273 73 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.273 73 G C -0.069 174.854 174.900 0.038 0.000 1.036 73 G CA -0.120 44.988 45.100 0.013 0.000 0.824 73 G HN 0.879 nan 8.290 nan 0.000 0.504 74 E N 0.991 121.218 120.200 0.045 0.000 2.376 74 E HA 0.178 4.528 4.350 -0.001 0.000 0.266 74 E C -1.649 174.983 176.600 0.053 0.000 1.009 74 E CA -1.342 55.089 56.400 0.053 0.000 0.902 74 E CB 0.724 30.452 29.700 0.046 0.000 0.972 74 E HN 0.364 nan 8.360 nan 0.000 0.439 75 P HA 0.065 nan 4.420 nan 0.000 0.268 75 P C 0.081 177.419 177.300 0.064 0.000 1.204 75 P CA 0.095 63.239 63.100 0.073 0.000 0.768 75 P CB 0.678 32.430 31.700 0.085 0.000 0.842 76 R N 1.648 122.192 120.500 0.073 0.000 2.200 76 R HA 0.240 4.579 4.340 -0.001 0.000 0.208 76 R C 1.341 177.690 176.300 0.081 0.000 1.033 76 R CA 0.861 57.002 56.100 0.069 0.000 1.000 76 R CB 0.079 30.422 30.300 0.072 0.000 0.906 76 R HN 0.674 nan 8.270 nan 0.000 0.462 77 G N -0.722 108.138 108.800 0.100 0.000 2.561 77 G HA2 0.134 4.093 3.960 -0.001 0.000 0.310 77 G HA3 0.134 4.093 3.960 -0.001 0.000 0.310 77 G C -0.249 174.700 174.900 0.081 0.000 1.292 77 G CA -0.731 44.429 45.100 0.099 0.000 0.811 77 G HN -0.027 nan 8.290 nan 0.000 0.482 78 I N -0.405 120.170 120.570 0.008 0.000 2.264 78 I HA 0.016 4.185 4.170 -0.001 0.000 0.248 78 I C 2.257 178.312 176.117 -0.103 0.000 1.111 78 I CA 1.635 62.888 61.300 -0.078 0.000 1.382 78 I CB -0.402 37.467 38.000 -0.218 0.000 1.060 78 I HN 0.392 nan 8.210 nan 0.000 0.418 79 F N 0.792 120.808 119.950 0.109 0.000 2.186 79 F HA -0.174 4.353 4.527 -0.001 0.000 0.299 79 F C 2.346 178.202 175.800 0.093 0.000 1.090 79 F CA 1.569 59.629 58.000 0.099 0.000 1.307 79 F CB -0.973 38.076 39.000 0.081 0.000 1.019 79 F HN 0.117 nan 8.300 nan 0.000 0.489 80 D N 0.178 120.725 120.400 0.246 0.000 2.144 80 D HA -0.118 4.521 4.640 -0.001 0.000 0.200 80 D C 2.118 178.509 176.300 0.151 0.000 0.978 80 D CA 1.043 55.150 54.000 0.177 0.000 0.833 80 D CB -0.268 40.614 40.800 0.137 0.000 0.961 80 D HN 0.243 nan 8.370 nan 0.000 0.470 81 K N 0.200 120.674 120.400 0.123 0.000 2.097 81 K HA -0.045 4.274 4.320 -0.001 0.000 0.206 81 K C 2.254 178.907 176.600 0.089 0.000 1.049 81 K CA 0.549 56.894 56.287 0.097 0.000 0.933 81 K CB -0.056 32.497 32.500 0.087 0.000 0.717 81 K HN 0.164 nan 8.250 nan 0.000 0.442 82 L N 0.969 122.255 121.223 0.105 0.000 2.093 82 L HA -0.195 4.144 4.340 -0.001 0.000 0.208 82 L C 1.815 178.735 176.870 0.083 0.000 1.085 82 L CA 0.998 55.893 54.840 0.092 0.000 0.755 82 L CB -0.436 41.707 42.059 0.140 0.000 0.904 82 L HN 0.162 nan 8.230 nan 0.000 0.435 83 D N 0.186 120.664 120.400 0.131 0.000 2.117 83 D HA -0.180 4.459 4.640 -0.001 0.000 0.197 83 D C 1.754 178.134 176.300 0.134 0.000 0.987 83 D CA 1.260 55.345 54.000 0.142 0.000 0.829 83 D CB -0.176 40.740 40.800 0.193 0.000 0.961 83 D HN 0.285 nan 8.370 nan 0.000 0.460 84 D N -0.370 120.120 120.400 0.150 0.000 2.144 84 D HA -0.075 4.565 4.640 -0.001 0.000 0.200 84 D C 2.115 178.402 176.300 -0.023 0.000 0.978 84 D CA 0.404 54.474 54.000 0.116 0.000 0.833 84 D CB -0.507 40.386 40.800 0.155 0.000 0.961 84 D HN 0.215 nan 8.370 nan 0.000 0.470 85 C N 0.978 120.266 119.300 -0.019 0.000 2.419 85 C HA 0.026 4.485 4.460 -0.001 0.000 0.281 85 C C 2.811 177.743 174.990 -0.097 0.000 1.336 85 C CA 0.587 59.563 59.018 -0.069 0.000 1.770 85 C CB -0.972 26.732 27.740 -0.060 0.000 1.929 85 C HN 0.350 nan 8.230 nan 0.000 0.509 86 A N 0.169 122.941 122.820 -0.080 0.000 2.015 86 A HA -0.058 4.261 4.320 -0.001 0.000 0.219 86 A C 2.229 179.737 177.584 -0.126 0.000 1.163 86 A CA 1.793 53.769 52.037 -0.102 0.000 0.646 86 A CB -0.484 18.473 19.000 -0.070 0.000 0.806 86 A HN 0.385 nan 8.150 nan 0.000 0.448 87 V N 0.252 120.066 119.914 -0.166 0.000 2.358 87 V HA -0.242 3.877 4.120 -0.001 0.000 0.246 87 V C 2.396 178.390 176.094 -0.167 0.000 1.047 87 V CA 1.886 64.055 62.300 -0.219 0.000 1.035 87 V CB -0.676 30.893 31.823 -0.423 0.000 0.658 87 V HN 0.582 nan 8.190 nan 0.000 0.452 88 I N 0.135 120.601 120.570 -0.173 0.000 2.163 88 I HA -0.321 3.848 4.170 -0.001 0.000 0.243 88 I C 2.676 178.726 176.117 -0.111 0.000 1.085 88 I CA 2.024 63.231 61.300 -0.154 0.000 1.347 88 I CB -0.469 37.440 38.000 -0.152 0.000 1.044 88 I HN 0.362 nan 8.210 nan 0.000 0.408 89 Q N 1.227 120.959 119.800 -0.114 0.000 2.050 89 Q HA -0.271 4.068 4.340 -0.001 0.000 0.202 89 Q C 2.153 178.103 176.000 -0.082 0.000 0.980 89 Q CA 1.869 57.608 55.803 -0.108 0.000 0.840 89 Q CB -0.459 28.191 28.738 -0.146 0.000 0.898 89 Q HN 0.471 nan 8.270 nan 0.000 0.424 90 Q N -0.648 119.104 119.800 -0.081 0.000 2.096 90 Q HA -0.158 4.181 4.340 -0.001 0.000 0.204 90 Q C 1.973 177.971 176.000 -0.004 0.000 0.982 90 Q CA 1.762 57.545 55.803 -0.035 0.000 0.850 90 Q CB -0.066 28.664 28.738 -0.013 0.000 0.901 90 Q HN 0.529 nan 8.270 nan 0.000 0.422 91 L N -0.632 120.578 121.223 -0.022 0.000 2.127 91 L HA -0.054 4.285 4.340 -0.001 0.000 0.203 91 L C 2.614 179.478 176.870 -0.009 0.000 1.080 91 L CA 1.493 56.328 54.840 -0.008 0.000 0.768 91 L CB -0.435 41.614 42.059 -0.016 0.000 0.924 91 L HN 0.360 nan 8.230 nan 0.000 0.444 92 T N -4.668 109.873 114.554 -0.021 0.000 3.044 92 T HA 0.033 4.382 4.350 -0.001 0.000 0.255 92 T C 1.179 175.896 174.700 0.028 0.000 1.073 92 T CA -0.270 61.828 62.100 -0.003 0.000 1.125 92 T CB 0.178 69.038 68.868 -0.013 0.000 0.908 92 T HN 0.125 nan 8.240 nan 0.000 0.480 93 R N 0.319 120.828 120.500 0.015 0.000 3.953 93 R HA -0.158 4.182 4.340 -0.001 0.000 0.340 93 R C 0.907 177.284 176.300 0.129 0.000 1.195 93 R CA 0.891 57.014 56.100 0.038 0.000 0.929 93 R CB -2.395 27.944 30.300 0.066 0.000 1.402 93 R HN 0.710 nan 8.270 nan 0.000 0.540 94 A N -0.192 122.697 122.820 0.116 0.000 2.431 94 A HA 0.163 4.482 4.320 -0.001 0.000 0.239 94 A C 0.921 178.598 177.584 0.154 0.000 1.230 94 A CA 0.870 53.051 52.037 0.240 0.000 0.928 94 A CB 0.452 19.554 19.000 0.171 0.000 1.006 94 A HN 0.301 nan 8.150 nan 0.000 0.520 95 T N -2.596 111.954 114.554 -0.005 0.000 3.630 95 T HA 0.335 4.684 4.350 -0.001 0.000 0.238 95 T C -1.815 172.779 174.700 -0.177 0.000 1.195 95 T CA -0.980 61.079 62.100 -0.070 0.000 1.433 95 T CB 0.909 69.741 68.868 -0.060 0.000 0.940 95 T HN 0.103 nan 8.240 nan 0.000 0.641 96 P HA 0.001 nan 4.420 nan 0.000 0.223 96 P C -0.192 176.924 177.300 -0.306 0.000 1.151 96 P CA 0.567 63.445 63.100 -0.369 0.000 0.787 96 P CB 0.227 31.561 31.700 -0.610 0.000 0.788 97 N N -0.292 118.262 118.700 -0.244 0.000 2.319 97 N HA 0.326 5.065 4.740 -0.001 0.000 0.305 97 N C -0.815 174.604 175.510 -0.153 0.000 1.103 97 N CA -0.619 52.302 53.050 -0.216 0.000 0.815 97 N CB 2.651 41.053 38.487 -0.143 0.000 1.288 97 N HN -0.238 nan 8.380 nan 0.000 0.493 98 V N 0.457 120.274 119.914 -0.161 0.000 2.581 98 V HA 0.350 4.469 4.120 -0.001 0.000 0.303 98 V C 0.286 176.451 176.094 0.119 0.000 1.041 98 V CA -0.715 61.561 62.300 -0.040 0.000 0.907 98 V CB 1.826 33.631 31.823 -0.030 0.000 0.994 98 V HN 0.646 nan 8.190 nan 0.000 0.442 99 S N 4.092 119.853 115.700 0.103 0.000 2.438 99 S HA 0.629 5.099 4.470 -0.001 0.000 0.293 99 S C -0.667 174.151 174.600 0.364 0.000 1.141 99 S CA -0.461 57.870 58.200 0.219 0.000 1.080 99 S CB 0.258 63.566 63.200 0.180 0.000 0.978 99 S HN 0.440 nan 8.310 nan 0.000 0.479 100 L N 4.976 126.426 121.223 0.378 0.000 2.379 100 L HA 0.528 4.867 4.340 -0.001 0.000 0.269 100 L C 0.243 177.363 176.870 0.417 0.000 1.084 100 L CA -0.123 54.947 54.840 0.383 0.000 0.802 100 L CB 1.229 43.402 42.059 0.190 0.000 1.175 100 L HN 0.670 nan 8.230 nan 0.000 0.448 101 H N 2.813 122.111 119.070 0.380 0.000 2.609 101 H HA 0.509 5.064 4.556 -0.001 0.000 0.344 101 H C -1.225 174.161 175.328 0.097 0.000 1.040 101 H CA -0.548 55.612 56.048 0.186 0.000 1.216 101 H CB 1.650 31.528 29.762 0.193 0.000 1.529 101 H HN 0.295 nan 8.280 nan 0.000 0.519 102 I N 6.964 127.590 120.570 0.093 0.000 2.493 102 I HA 0.231 4.400 4.170 -0.001 0.000 0.298 102 I C -1.537 174.625 176.117 0.075 0.000 0.998 102 I CA -2.516 58.839 61.300 0.092 0.000 1.137 102 I CB 2.043 40.057 38.000 0.024 0.000 1.310 102 I HN 0.434 nan 8.210 nan 0.000 0.445 103 P HA -0.052 nan 4.420 nan 0.000 0.249 103 P C 0.978 178.396 177.300 0.196 0.000 1.229 103 P CA 0.463 63.621 63.100 0.097 0.000 0.788 103 P CB 0.129 31.877 31.700 0.081 0.000 1.072 104 W N 1.950 123.317 121.300 0.111 0.000 2.321 104 W HA -0.114 4.545 4.660 -0.001 0.000 0.306 104 W C 1.071 177.646 176.519 0.092 0.000 1.217 104 W CA 1.191 58.592 57.345 0.093 0.000 1.257 104 W CB -1.559 27.962 29.460 0.102 0.000 1.145 104 W HN 0.127 nan 8.180 nan 0.000 0.509 105 D N -0.393 120.213 120.400 0.343 0.000 2.388 105 D HA 0.018 4.658 4.640 -0.001 0.000 0.221 105 D C 0.351 176.695 176.300 0.074 0.000 1.133 105 D CA 0.053 54.161 54.000 0.181 0.000 0.831 105 D CB -0.211 40.703 40.800 0.189 0.000 0.962 105 D HN 0.061 nan 8.370 nan 0.000 0.502 106 K N 1.323 121.782 120.400 0.098 0.000 2.472 106 K HA 0.266 4.585 4.320 -0.001 0.000 0.280 106 K C -0.439 176.182 176.600 0.035 0.000 1.028 106 K CA 0.123 56.442 56.287 0.054 0.000 1.045 106 K CB 0.316 32.859 32.500 0.071 0.000 0.902 106 K HN 0.079 nan 8.250 nan 0.000 0.478 107 A N 3.646 126.474 122.820 0.013 0.000 2.544 107 A HA 0.164 4.484 4.320 -0.001 0.000 0.291 107 A C -1.640 175.980 177.584 0.059 0.000 1.055 107 A CA -0.918 51.149 52.037 0.050 0.000 0.651 107 A CB 0.682 19.670 19.000 -0.020 0.000 1.296 107 A HN 0.788 nan 8.150 nan 0.000 0.431 108 D N 1.098 121.576 120.400 0.129 0.000 2.479 108 D HA 0.268 4.907 4.640 -0.001 0.000 0.257 108 D C -1.443 174.907 176.300 0.083 0.000 1.230 108 D CA -0.601 53.461 54.000 0.103 0.000 0.912 108 D CB 0.737 41.611 40.800 0.124 0.000 1.130 108 D HN 0.121 nan 8.370 nan 0.000 0.515 109 P HA -0.225 nan 4.420 nan 0.000 0.216 109 P C 0.895 178.203 177.300 0.013 0.000 1.154 109 P CA 1.679 64.762 63.100 -0.029 0.000 0.865 109 P CB 0.143 31.819 31.700 -0.039 0.000 0.789 110 K N -0.246 120.179 120.400 0.042 0.000 2.074 110 K HA -0.199 4.121 4.320 -0.001 0.000 0.209 110 K C 2.040 178.699 176.600 0.100 0.000 1.048 110 K CA 1.562 57.884 56.287 0.059 0.000 0.926 110 K CB -0.427 32.102 32.500 0.048 0.000 0.713 110 K HN 0.335 nan 8.250 nan 0.000 0.444 111 E N 0.820 121.107 120.200 0.145 0.000 2.107 111 E HA -0.089 4.261 4.350 -0.001 0.000 0.191 111 E C 2.124 178.934 176.600 0.350 0.000 0.982 111 E CA 0.587 57.118 56.400 0.218 0.000 0.809 111 E CB -0.052 29.803 29.700 0.259 0.000 0.756 111 E HN 0.211 nan 8.360 nan 0.000 0.459 112 L N 1.103 122.500 121.223 0.290 0.000 2.012 112 L HA -0.231 4.109 4.340 -0.001 0.000 0.210 112 L C 2.573 179.627 176.870 0.307 0.000 1.073 112 L CA 1.169 56.142 54.840 0.222 0.000 0.748 112 L CB -0.432 41.562 42.059 -0.109 0.000 0.891 112 L HN 0.043 nan 8.230 nan 0.000 0.431 113 K N 0.678 121.197 120.400 0.198 0.000 2.032 113 K HA -0.168 4.151 4.320 -0.001 0.000 0.209 113 K C 2.018 178.756 176.600 0.231 0.000 1.048 113 K CA 1.810 58.263 56.287 0.277 0.000 0.927 113 K CB -0.516 32.073 32.500 0.149 0.000 0.712 113 K HN 0.238 nan 8.250 nan 0.000 0.441 114 A N 0.558 123.482 122.820 0.174 0.000 1.883 114 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 114 A C 2.240 179.905 177.584 0.133 0.000 1.186 114 A CA 2.021 54.133 52.037 0.125 0.000 0.624 114 A CB -0.621 18.436 19.000 0.094 0.000 0.822 114 A HN 0.329 nan 8.150 nan 0.000 0.444 115 R N -0.097 120.525 120.500 0.204 0.000 2.075 115 R HA -0.029 4.311 4.340 -0.001 0.000 0.232 115 R C 2.196 178.586 176.300 0.149 0.000 1.126 115 R CA 1.782 58.004 56.100 0.203 0.000 0.963 115 R CB -1.354 29.168 30.300 0.370 0.000 0.858 115 R HN 0.413 nan 8.270 nan 0.000 0.435 116 G N 0.415 109.331 108.800 0.193 0.000 2.459 116 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.217 116 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.217 116 G C 1.023 175.899 174.900 -0.040 0.000 1.183 116 G CA 1.063 46.175 45.100 0.022 0.000 0.776 116 G HN 0.345 nan 8.290 nan 0.000 0.552 117 D N 1.150 121.562 120.400 0.020 0.000 2.123 117 D HA -0.093 4.547 4.640 -0.001 0.000 0.196 117 D C 2.816 179.096 176.300 -0.033 0.000 0.992 117 D CA 1.316 55.308 54.000 -0.013 0.000 0.833 117 D CB -0.433 40.379 40.800 0.021 0.000 0.954 117 D HN 0.328 nan 8.370 nan 0.000 0.455 118 A N 0.633 123.448 122.820 -0.008 0.000 1.933 118 A HA -0.080 4.239 4.320 -0.001 0.000 0.218 118 A C 2.273 179.819 177.584 -0.064 0.000 1.175 118 A CA 0.806 52.829 52.037 -0.023 0.000 0.628 118 A CB -0.567 18.438 19.000 0.007 0.000 0.814 118 A HN 0.213 nan 8.150 nan 0.000 0.444 119 L N -1.252 119.933 121.223 -0.063 0.000 2.591 119 L HA 0.215 4.555 4.340 -0.001 0.000 0.228 119 L C 1.487 178.261 176.870 -0.160 0.000 1.133 119 L CA 0.450 55.228 54.840 -0.102 0.000 0.880 119 L CB -0.135 41.889 42.059 -0.060 0.000 1.033 119 L HN 0.564 nan 8.230 nan 0.000 0.450 120 G N 1.010 109.716 108.800 -0.157 0.000 2.182 120 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.248 120 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.248 120 G C -0.145 174.628 174.900 -0.211 0.000 1.042 120 G CA -0.063 44.928 45.100 -0.182 0.000 0.775 120 G HN 0.232 nan 8.290 nan 0.000 0.501 121 L N -0.361 120.722 121.223 -0.233 0.000 2.342 121 L HA 0.822 5.161 4.340 -0.001 0.000 0.271 121 L C 0.977 177.575 176.870 -0.454 0.000 1.008 121 L CA -0.543 54.099 54.840 -0.330 0.000 0.818 121 L CB 2.025 43.881 42.059 -0.340 0.000 1.296 121 L HN 0.233 nan 8.230 nan 0.000 0.427 122 G N 0.493 109.001 108.800 -0.487 0.000 2.820 122 G HA2 0.722 4.681 3.960 -0.001 0.000 0.291 122 G HA3 0.722 4.681 3.960 -0.001 0.000 0.291 122 G C -1.583 172.895 174.900 -0.705 0.000 1.323 122 G CA -0.373 44.438 45.100 -0.482 0.000 1.055 122 G HN 0.251 nan 8.290 nan 0.000 0.520 123 F N 0.141 120.062 119.950 -0.048 0.000 2.493 123 F HA 0.364 4.890 4.527 -0.001 0.000 0.329 123 F C 0.423 176.191 175.800 -0.053 0.000 1.126 123 F CA -0.914 57.066 58.000 -0.035 0.000 0.937 123 F CB 2.111 41.102 39.000 -0.016 0.000 1.146 123 F HN 0.370 nan 8.300 nan 0.000 0.442 124 D N 1.299 121.777 120.400 0.130 0.000 2.430 124 D HA 0.496 5.136 4.640 -0.001 0.000 0.285 124 D C -0.011 176.321 176.300 0.053 0.000 1.210 124 D CA -0.229 53.809 54.000 0.063 0.000 1.080 124 D CB 1.241 42.086 40.800 0.075 0.000 1.134 124 D HN 0.600 nan 8.370 nan 0.000 0.562 125 A N 0.579 123.437 122.820 0.064 0.000 2.561 125 A HA 0.137 4.457 4.320 -0.001 0.000 0.234 125 A C 0.546 178.187 177.584 0.096 0.000 1.055 125 A CA 0.165 52.228 52.037 0.043 0.000 0.756 125 A CB 0.049 19.168 19.000 0.198 0.000 0.986 125 A HN 0.410 nan 8.150 nan 0.000 0.505 126 M N 2.216 121.842 119.600 0.044 0.000 2.250 126 M HA 0.209 4.689 4.480 -0.001 0.000 0.344 126 M C -0.028 176.309 176.300 0.062 0.000 1.150 126 M CA 0.106 55.455 55.300 0.081 0.000 1.147 126 M CB 0.339 33.010 32.600 0.118 0.000 1.498 126 M HN 0.656 nan 8.290 nan 0.000 0.461 127 N N 1.222 119.894 118.700 -0.047 0.000 2.442 127 N HA 0.285 5.024 4.740 -0.001 0.000 0.274 127 N C -0.731 174.533 175.510 -0.409 0.000 1.002 127 N CA -0.199 52.693 53.050 -0.264 0.000 0.910 127 N CB 1.718 39.862 38.487 -0.573 0.000 1.244 127 N HN 0.636 nan 8.380 nan 0.000 0.492 128 S N 1.662 117.259 115.700 -0.173 0.000 2.632 128 S HA 0.315 4.784 4.470 -0.001 0.000 0.267 128 S C 0.068 174.677 174.600 0.014 0.000 1.276 128 S CA -0.642 57.558 58.200 -0.001 0.000 0.998 128 S CB 1.420 64.660 63.200 0.067 0.000 0.953 128 S HN 0.578 nan 8.310 nan 0.000 0.547 129 N N 0.560 119.291 118.700 0.052 0.000 2.607 129 N HA 0.228 4.967 4.740 -0.001 0.000 0.271 129 N C -0.698 174.360 175.510 -0.754 0.000 1.142 129 N CA -0.369 52.395 53.050 -0.477 0.000 0.810 129 N CB 1.252 39.292 38.487 -0.744 0.000 1.306 129 N HN 0.835 nan 8.380 nan 0.000 0.536 130 T N 0.021 114.194 114.554 -0.635 0.000 3.331 130 T HA 0.226 4.576 4.350 -0.001 0.000 0.282 130 T C 0.451 174.783 174.700 -0.612 0.000 1.010 130 T CA -0.493 61.081 62.100 -0.877 0.000 0.928 130 T CB -1.225 66.986 68.868 -1.096 0.000 1.154 130 T HN 0.272 nan 8.240 nan 0.000 0.516 131 F N 0.382 120.166 119.950 -0.278 0.000 2.661 131 F HA 0.650 5.176 4.527 -0.001 0.000 0.306 131 F C 0.148 175.940 175.800 -0.013 0.000 1.094 131 F CA -1.075 56.815 58.000 -0.184 0.000 1.254 131 F CB -0.178 38.673 39.000 -0.248 0.000 1.040 131 F HN 0.300 nan 8.300 nan 0.000 0.562 132 S N -1.178 114.426 115.700 -0.160 0.000 2.547 132 S HA 0.467 4.937 4.470 -0.001 0.000 0.270 132 S C -1.683 172.916 174.600 -0.001 0.000 1.150 132 S CA -0.954 57.235 58.200 -0.019 0.000 0.850 132 S CB 2.027 65.210 63.200 -0.028 0.000 1.118 132 S HN 0.019 nan 8.310 nan 0.000 0.461 133 D N 1.307 121.708 120.400 0.000 0.000 2.210 133 D HA 0.691 5.330 4.640 -0.001 0.000 0.249 133 D C 0.164 176.430 176.300 -0.057 0.000 1.078 133 D CA 0.014 53.972 54.000 -0.070 0.000 0.875 133 D CB 1.703 42.442 40.800 -0.102 0.000 1.175 133 D HN 0.854 nan 8.370 nan 0.000 0.440 134 A N 2.612 125.382 122.820 -0.083 0.000 2.281 134 A HA 0.663 4.983 4.320 -0.001 0.000 0.329 134 A C -2.389 175.168 177.584 -0.045 0.000 1.122 134 A CA -1.433 50.577 52.037 -0.044 0.000 0.850 134 A CB 0.274 19.247 19.000 -0.045 0.000 1.207 134 A HN 0.326 nan 8.150 nan 0.000 0.495 135 P HA 0.294 nan 4.420 nan 0.000 0.264 135 P C 0.914 178.192 177.300 -0.036 0.000 1.193 135 P CA 1.870 64.959 63.100 -0.020 0.000 0.763 135 P CB 0.612 32.314 31.700 0.002 0.000 0.810 136 G N 1.819 110.589 108.800 -0.049 0.000 2.189 136 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.267 136 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.267 136 G C 0.343 175.188 174.900 -0.091 0.000 0.975 136 G CA 0.053 45.116 45.100 -0.060 0.000 0.644 136 G HN 0.673 nan 8.290 nan 0.000 0.537 137 Q N 0.225 119.958 119.800 -0.111 0.000 2.263 137 Q HA 0.510 4.849 4.340 -0.001 0.000 0.289 137 Q C 1.778 177.651 176.000 -0.212 0.000 1.061 137 Q CA 0.696 56.402 55.803 -0.162 0.000 0.927 137 Q CB 0.640 29.253 28.738 -0.209 0.000 1.154 137 Q HN 0.731 nan 8.270 nan 0.000 0.378 138 A N 5.346 128.014 122.820 -0.254 0.000 1.873 138 A HA -0.091 4.229 4.320 -0.001 0.000 0.215 138 A C 0.248 177.469 177.584 -0.605 0.000 1.186 138 A CA 1.076 52.861 52.037 -0.419 0.000 0.616 138 A CB -0.067 18.648 19.000 -0.476 0.000 0.823 138 A HN 0.823 nan 8.150 nan 0.000 0.442 139 H N -0.635 118.294 119.070 -0.234 0.000 2.489 139 H HA 0.419 4.975 4.556 -0.001 0.000 0.343 139 H C -0.616 174.447 175.328 -0.441 0.000 1.086 139 H CA -0.494 55.388 56.048 -0.278 0.000 1.198 139 H CB 1.491 31.093 29.762 -0.268 0.000 1.490 139 H HN 0.258 nan 8.280 nan 0.000 0.504 140 S N 1.877 117.456 115.700 -0.201 0.000 2.580 140 S HA 0.060 4.529 4.470 -0.001 0.000 0.274 140 S C 0.139 174.629 174.600 -0.184 0.000 1.329 140 S CA -0.373 57.683 58.200 -0.240 0.000 1.036 140 S CB 0.231 63.370 63.200 -0.101 0.000 0.919 140 S HN 0.442 nan 8.310 nan 0.000 0.515 141 Y N 2.890 123.181 120.300 -0.014 0.000 2.532 141 Y HA 0.287 4.836 4.550 -0.001 0.000 0.283 141 Y C 1.804 177.712 175.900 0.014 0.000 1.181 141 Y CA -0.454 57.660 58.100 0.023 0.000 1.256 141 Y CB -0.485 37.952 38.460 -0.040 0.000 1.112 141 Y HN 0.737 nan 8.280 nan 0.000 0.521 142 K N -0.010 120.411 120.400 0.036 0.000 2.074 142 K HA -0.223 4.096 4.320 -0.001 0.000 0.209 142 K C 0.229 176.678 176.600 -0.251 0.000 1.048 142 K CA 1.889 58.055 56.287 -0.201 0.000 0.926 142 K CB -0.166 32.049 32.500 -0.476 0.000 0.713 142 K HN 0.303 nan 8.250 nan 0.000 0.444 143 Y N -0.180 120.222 120.300 0.171 0.000 2.658 143 Y HA 0.350 4.899 4.550 -0.001 0.000 0.276 143 Y C 0.607 176.502 175.900 -0.008 0.000 1.167 143 Y CA 0.108 58.223 58.100 0.025 0.000 1.230 143 Y CB 0.981 39.369 38.460 -0.121 0.000 1.144 143 Y HN 0.310 nan 8.280 nan 0.000 0.529 144 G N -0.587 108.370 108.800 0.261 0.000 2.371 144 G HA2 0.190 4.149 3.960 -0.001 0.000 0.663 144 G HA3 0.190 4.149 3.960 -0.001 0.000 0.663 144 G C 0.046 175.150 174.900 0.339 0.000 1.311 144 G CA -0.217 45.013 45.100 0.216 0.000 0.985 144 G HN 0.319 nan 8.290 nan 0.000 0.566 145 S N -1.350 114.439 115.700 0.148 0.000 4.163 145 S HA 0.330 4.799 4.470 -0.001 0.000 0.164 145 S C 2.015 176.648 174.600 0.055 0.000 0.896 145 S CA 0.630 58.835 58.200 0.008 0.000 1.125 145 S CB -0.211 62.654 63.200 -0.558 0.000 1.698 145 S HN 0.935 nan 8.310 nan 0.000 0.817 146 L N 2.869 124.085 121.223 -0.012 0.000 2.275 146 L HA 0.110 4.449 4.340 -0.001 0.000 0.215 146 L C 2.096 179.021 176.870 0.092 0.000 1.119 146 L CA 1.390 56.236 54.840 0.009 0.000 0.790 146 L CB -0.422 41.606 42.059 -0.051 0.000 0.919 146 L HN 0.702 nan 8.230 nan 0.000 0.443 147 S N -3.250 112.546 115.700 0.160 0.000 2.650 147 S HA 0.060 4.529 4.470 -0.001 0.000 0.240 147 S C 0.664 175.360 174.600 0.159 0.000 1.007 147 S CA -0.612 57.693 58.200 0.176 0.000 0.984 147 S CB -0.295 63.032 63.200 0.211 0.000 0.910 147 S HN 0.296 nan 8.310 nan 0.000 0.509 148 H N 2.868 121.988 119.070 0.084 0.000 2.948 148 H HA 0.058 4.614 4.556 -0.001 0.000 0.351 148 H C 1.627 176.991 175.328 0.059 0.000 1.079 148 H CA 1.698 57.802 56.048 0.094 0.000 1.407 148 H CB 1.463 31.294 29.762 0.116 0.000 1.373 148 H HN 0.448 nan 8.280 nan 0.000 0.605 149 T N 1.049 115.646 114.554 0.071 0.000 2.915 149 T HA -0.168 4.181 4.350 -0.001 0.000 0.269 149 T C 0.922 175.738 174.700 0.192 0.000 1.071 149 T CA 0.729 62.888 62.100 0.098 0.000 1.132 149 T CB -0.092 68.768 68.868 -0.013 0.000 0.878 149 T HN 0.459 nan 8.240 nan 0.000 0.479 150 N N 0.990 119.947 118.700 0.429 0.000 2.408 150 N HA 0.538 5.278 4.740 -0.001 0.000 0.257 150 N C 1.133 176.637 175.510 -0.010 0.000 1.064 150 N CA 0.313 53.441 53.050 0.129 0.000 0.952 150 N CB 1.086 39.581 38.487 0.014 0.000 1.093 150 N HN 0.195 nan 8.380 nan 0.000 0.490 151 A N 4.135 126.936 122.820 -0.031 0.000 1.892 151 A HA -0.185 4.134 4.320 -0.001 0.000 0.218 151 A C 2.115 179.630 177.584 -0.115 0.000 1.188 151 A CA 2.089 54.094 52.037 -0.052 0.000 0.631 151 A CB -1.304 17.673 19.000 -0.039 0.000 0.822 151 A HN 0.796 nan 8.150 nan 0.000 0.447 152 A N -1.275 121.424 122.820 -0.203 0.000 1.978 152 A HA -0.088 4.231 4.320 -0.001 0.000 0.220 152 A C 2.278 179.618 177.584 -0.406 0.000 1.170 152 A CA 2.328 54.183 52.037 -0.302 0.000 0.636 152 A CB -1.145 17.599 19.000 -0.427 0.000 0.810 152 A HN 0.473 nan 8.150 nan 0.000 0.448 153 T N -0.422 113.841 114.554 -0.484 0.000 2.812 153 T HA -0.089 4.260 4.350 -0.001 0.000 0.264 153 T C 2.047 176.718 174.700 -0.050 0.000 1.042 153 T CA 1.286 63.185 62.100 -0.336 0.000 1.140 153 T CB -0.207 68.308 68.868 -0.590 0.000 0.870 153 T HN 0.525 nan 8.240 nan 0.000 0.445 154 R N 1.220 121.696 120.500 -0.040 0.000 2.081 154 R HA 0.034 4.373 4.340 -0.001 0.000 0.235 154 R C 2.830 179.131 176.300 0.002 0.000 1.131 154 R CA 1.306 57.415 56.100 0.015 0.000 0.960 154 R CB -0.538 29.770 30.300 0.014 0.000 0.856 154 R HN 0.360 nan 8.270 nan 0.000 0.436 155 A N 1.241 124.048 122.820 -0.021 0.000 1.902 155 A HA -0.243 4.076 4.320 -0.001 0.000 0.217 155 A C 2.147 179.746 177.584 0.024 0.000 1.181 155 A CA 1.404 53.434 52.037 -0.011 0.000 0.623 155 A CB -0.536 18.450 19.000 -0.023 0.000 0.818 155 A HN 0.390 nan 8.150 nan 0.000 0.443 156 Q N -0.516 119.314 119.800 0.051 0.000 2.124 156 Q HA -0.143 4.197 4.340 -0.001 0.000 0.202 156 Q C 2.146 178.244 176.000 0.163 0.000 0.977 156 Q CA 1.605 57.474 55.803 0.110 0.000 0.850 156 Q CB -0.324 28.500 28.738 0.143 0.000 0.901 156 Q HN 0.604 nan 8.270 nan 0.000 0.429 157 A N -0.082 122.841 122.820 0.172 0.000 1.898 157 A HA -0.101 4.218 4.320 -0.001 0.000 0.216 157 A C 2.201 179.820 177.584 0.058 0.000 1.181 157 A CA 1.330 53.430 52.037 0.104 0.000 0.620 157 A CB -0.645 18.331 19.000 -0.039 0.000 0.819 157 A HN 0.296 nan 8.150 nan 0.000 0.442 158 V N 0.150 120.076 119.914 0.019 0.000 2.295 158 V HA -0.246 3.874 4.120 -0.001 0.000 0.246 158 V C 2.652 178.740 176.094 -0.010 0.000 1.049 158 V CA 2.457 64.747 62.300 -0.017 0.000 1.024 158 V CB -0.674 31.128 31.823 -0.035 0.000 0.648 158 V HN 0.695 nan 8.190 nan 0.000 0.447 159 E N -0.096 120.113 120.200 0.015 0.000 2.085 159 E HA -0.263 4.087 4.350 -0.001 0.000 0.194 159 E C 2.215 178.820 176.600 0.009 0.000 0.994 159 E CA 1.753 58.155 56.400 0.004 0.000 0.801 159 E CB -0.537 29.176 29.700 0.021 0.000 0.743 159 E HN 0.756 nan 8.360 nan 0.000 0.453 160 H N 0.168 119.226 119.070 -0.020 0.000 2.352 160 H HA -0.084 4.472 4.556 -0.001 0.000 0.299 160 H C 1.673 176.967 175.328 -0.057 0.000 1.097 160 H CA 1.695 57.726 56.048 -0.028 0.000 1.311 160 H CB -0.009 29.749 29.762 -0.008 0.000 1.377 160 H HN 0.197 nan 8.280 nan 0.000 0.504 161 N N 0.685 119.295 118.700 -0.150 0.000 2.166 161 N HA -0.116 4.623 4.740 -0.001 0.000 0.186 161 N C 2.330 177.715 175.510 -0.209 0.000 1.019 161 N CA 0.978 53.909 53.050 -0.198 0.000 0.856 161 N CB -0.033 38.408 38.487 -0.077 0.000 0.993 161 N HN 0.398 nan 8.380 nan 0.000 0.426 162 L N 1.126 122.249 121.223 -0.168 0.000 2.141 162 L HA -0.115 4.225 4.340 -0.001 0.000 0.209 162 L C 2.448 179.199 176.870 -0.198 0.000 1.094 162 L CA 0.955 55.687 54.840 -0.180 0.000 0.763 162 L CB -0.371 41.605 42.059 -0.139 0.000 0.908 162 L HN 0.223 nan 8.230 nan 0.000 0.437 163 E N -0.153 119.930 120.200 -0.195 0.000 2.150 163 E HA -0.220 4.130 4.350 -0.001 0.000 0.193 163 E C 2.310 178.790 176.600 -0.201 0.000 0.985 163 E CA 1.376 57.669 56.400 -0.179 0.000 0.814 163 E CB 0.036 29.642 29.700 -0.157 0.000 0.752 163 E HN 0.530 nan 8.360 nan 0.000 0.466 164 C N 0.385 119.521 119.300 -0.273 0.000 2.425 164 C HA -0.067 4.393 4.460 -0.001 0.000 0.277 164 C C 2.509 177.446 174.990 -0.089 0.000 1.280 164 C CA 0.336 59.237 59.018 -0.196 0.000 1.744 164 C CB -0.800 26.801 27.740 -0.232 0.000 1.989 164 C HN 0.498 nan 8.230 nan 0.000 0.491 165 I N 0.575 121.036 120.570 -0.183 0.000 2.252 165 I HA -0.153 4.016 4.170 -0.001 0.000 0.245 165 I C 2.595 178.519 176.117 -0.321 0.000 1.102 165 I CA 1.260 62.330 61.300 -0.384 0.000 1.385 165 I CB -0.542 37.101 38.000 -0.596 0.000 1.064 165 I HN 0.310 nan 8.210 nan 0.000 0.414 166 E N 0.913 120.978 120.200 -0.225 0.000 2.077 166 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 166 E C 2.279 178.833 176.600 -0.077 0.000 0.989 166 E CA 1.295 57.602 56.400 -0.156 0.000 0.800 166 E CB -0.194 29.429 29.700 -0.129 0.000 0.746 166 E HN 0.529 nan 8.360 nan 0.000 0.452 167 I N 0.438 120.972 120.570 -0.060 0.000 2.202 167 I HA -0.177 3.992 4.170 -0.001 0.000 0.242 167 I C 2.483 178.605 176.117 0.008 0.000 1.091 167 I CA 1.269 62.546 61.300 -0.038 0.000 1.368 167 I CB -0.572 37.396 38.000 -0.053 0.000 1.058 167 I HN 0.111 nan 8.210 nan 0.000 0.410 168 G N 0.926 109.798 108.800 0.120 0.000 2.422 168 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.218 168 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.218 168 G C 1.724 176.837 174.900 0.355 0.000 1.146 168 G CA 0.508 45.780 45.100 0.286 0.000 0.769 168 G HN 0.312 nan 8.290 nan 0.000 0.547 169 K N 0.578 121.174 120.400 0.326 0.000 2.147 169 K HA 0.031 4.351 4.320 -0.001 0.000 0.205 169 K C 2.834 179.508 176.600 0.123 0.000 1.049 169 K CA 0.936 57.373 56.287 0.250 0.000 0.936 169 K CB -0.162 32.356 32.500 0.030 0.000 0.722 169 K HN 0.294 nan 8.250 nan 0.000 0.446 170 A N 1.679 124.534 122.820 0.057 0.000 2.014 170 A HA -0.065 4.254 4.320 -0.001 0.000 0.218 170 A C 1.950 179.546 177.584 0.019 0.000 1.163 170 A CA 0.951 53.002 52.037 0.023 0.000 0.652 170 A CB -0.487 18.509 19.000 -0.007 0.000 0.808 170 A HN 0.451 nan 8.150 nan 0.000 0.449 171 I N -5.866 114.703 120.570 -0.003 0.000 4.018 171 I HA 0.512 4.682 4.170 -0.001 0.000 0.337 171 I C 1.093 177.285 176.117 0.124 0.000 1.327 171 I CA 0.552 61.838 61.300 -0.023 0.000 1.100 171 I CB 0.293 38.054 38.000 -0.398 0.000 1.025 171 I HN 0.299 nan 8.210 nan 0.000 0.396 172 G N 1.681 110.549 108.800 0.112 0.000 2.144 172 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.218 172 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.218 172 G C 0.237 175.163 174.900 0.044 0.000 0.988 172 G CA 0.234 45.398 45.100 0.107 0.000 0.659 172 G HN 0.539 nan 8.290 nan 0.000 0.522 173 S N -0.281 115.426 115.700 0.011 0.000 2.580 173 S HA 0.618 5.088 4.470 -0.001 0.000 0.274 173 S C 0.949 175.127 174.600 -0.703 0.000 1.329 173 S CA 0.025 58.092 58.200 -0.221 0.000 1.036 173 S CB 0.742 63.834 63.200 -0.180 0.000 0.919 173 S HN 0.189 nan 8.310 nan 0.000 0.515 174 K N 1.934 121.756 120.400 -0.964 0.000 2.564 174 K HA 0.489 4.808 4.320 -0.001 0.000 0.205 174 K C -0.464 175.253 176.600 -1.472 0.000 1.053 174 K CA -0.046 55.388 56.287 -1.421 0.000 1.072 174 K CB 0.622 32.770 32.500 -0.586 0.000 0.822 174 K HN 0.594 nan 8.250 nan 0.000 0.497 175 A N 0.673 122.595 122.820 -1.496 0.000 2.605 175 A HA 0.645 4.965 4.320 -0.001 0.000 0.294 175 A C -2.094 175.294 177.584 -0.327 0.000 1.062 175 A CA -0.749 50.855 52.037 -0.722 0.000 0.682 175 A CB 1.255 19.937 19.000 -0.530 0.000 1.278 175 A HN 0.107 nan 8.150 nan 0.000 0.410 176 L N 0.919 122.120 121.223 -0.037 0.000 2.349 176 L HA 0.768 5.107 4.340 -0.001 0.000 0.278 176 L C -0.484 176.433 176.870 0.078 0.000 0.996 176 L CA 0.281 55.191 54.840 0.117 0.000 0.825 176 L CB 2.012 44.192 42.059 0.202 0.000 1.243 176 L HN 0.653 nan 8.230 nan 0.000 0.412 177 T N 4.551 119.200 114.554 0.158 0.000 2.767 177 T HA 0.579 4.928 4.350 -0.001 0.000 0.284 177 T C -0.628 174.181 174.700 0.180 0.000 0.973 177 T CA -0.301 61.944 62.100 0.241 0.000 0.996 177 T CB 1.239 70.288 68.868 0.302 0.000 0.927 177 T HN 0.357 nan 8.240 nan 0.000 0.456 178 V N 4.526 124.560 119.914 0.200 0.000 2.326 178 V HA 0.445 4.564 4.120 -0.001 0.000 0.281 178 V C -0.936 175.310 176.094 0.253 0.000 1.015 178 V CA -0.970 61.439 62.300 0.182 0.000 0.823 178 V CB 0.856 32.758 31.823 0.132 0.000 1.009 178 V HN 0.913 nan 8.190 nan 0.000 0.436 179 W N 8.442 129.807 121.300 0.108 0.000 2.538 179 W HA 0.807 5.467 4.660 -0.001 0.000 0.322 179 W C -0.782 175.806 176.519 0.116 0.000 1.028 179 W CA -0.876 56.524 57.345 0.092 0.000 1.228 179 W CB 1.292 30.792 29.460 0.067 0.000 1.356 179 W HN 0.597 nan 8.180 nan 0.000 0.452 180 I N 2.786 122.783 120.570 -0.954 0.000 3.002 180 I HA 0.820 4.989 4.170 -0.001 0.000 0.310 180 I C 0.786 176.127 176.117 -1.293 0.000 1.087 180 I CA -1.172 59.586 61.300 -0.903 0.000 1.017 180 I CB 2.143 39.935 38.000 -0.348 0.000 1.226 180 I HN 0.639 nan 8.210 nan 0.000 0.443 181 G N 1.157 109.442 108.800 -0.859 0.000 3.042 181 G HA2 0.051 4.010 3.960 -0.001 0.000 0.212 181 G HA3 0.051 4.010 3.960 -0.001 0.000 0.212 181 G C -0.001 174.721 174.900 -0.295 0.000 1.166 181 G CA -0.130 44.628 45.100 -0.571 0.000 0.767 181 G HN 0.736 nan 8.290 nan 0.000 0.546 182 D N 0.942 121.198 120.400 -0.240 0.000 2.772 182 D HA 0.387 5.026 4.640 -0.001 0.000 0.227 182 D C 0.926 177.169 176.300 -0.095 0.000 1.114 182 D CA 1.868 55.803 54.000 -0.109 0.000 0.832 182 D CB 0.661 41.426 40.800 -0.057 0.000 1.154 182 D HN 0.389 nan 8.370 nan 0.000 0.514 183 G N 0.158 108.941 108.800 -0.030 0.000 2.356 183 G HA2 0.526 4.486 3.960 -0.001 0.000 0.281 183 G HA3 0.526 4.486 3.960 -0.001 0.000 0.281 183 G C -1.375 173.568 174.900 0.073 0.000 1.246 183 G CA -0.199 44.901 45.100 0.000 0.000 0.889 183 G HN 0.739 nan 8.290 nan 0.000 0.486 184 S N -1.236 114.537 115.700 0.121 0.000 2.595 184 S HA 0.646 5.115 4.470 -0.001 0.000 0.281 184 S C -0.351 174.366 174.600 0.195 0.000 1.117 184 S CA -0.746 57.574 58.200 0.200 0.000 0.873 184 S CB 2.246 65.624 63.200 0.298 0.000 1.108 184 S HN 0.406 nan 8.310 nan 0.000 0.477 185 N N -0.383 118.393 118.700 0.127 0.000 2.220 185 N HA 0.410 5.149 4.740 -0.001 0.000 0.195 185 N C -1.418 173.811 175.510 -0.469 0.000 1.123 185 N CA 0.215 53.190 53.050 -0.126 0.000 0.874 185 N CB 0.028 38.343 38.487 -0.286 0.000 0.995 185 N HN 0.590 nan 8.380 nan 0.000 0.498 186 F N -0.046 119.978 119.950 0.123 0.000 2.578 186 F HA 0.454 4.980 4.527 -0.001 0.000 0.311 186 F C -2.294 173.312 175.800 -0.324 0.000 1.094 186 F CA -2.490 55.449 58.000 -0.103 0.000 0.923 186 F CB 1.900 40.866 39.000 -0.056 0.000 1.230 186 F HN -0.302 nan 8.300 nan 0.000 0.450 187 P HA 0.239 nan 4.420 nan 0.000 0.268 187 P C 0.678 177.867 177.300 -0.184 0.000 1.204 187 P CA 1.147 63.878 63.100 -0.615 0.000 0.768 187 P CB 0.793 32.162 31.700 -0.552 0.000 0.842 188 G N 2.284 110.998 108.800 -0.143 0.000 2.268 188 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.240 188 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.240 188 G C 1.289 176.140 174.900 -0.082 0.000 1.010 188 G CA 0.512 45.537 45.100 -0.125 0.000 0.618 188 G HN 0.563 nan 8.290 nan 0.000 0.516 189 Q N 0.627 120.423 119.800 -0.006 0.000 2.112 189 Q HA 0.053 4.392 4.340 -0.001 0.000 0.206 189 Q C 0.968 176.964 176.000 -0.008 0.000 0.987 189 Q CA 1.846 57.667 55.803 0.029 0.000 0.858 189 Q CB -0.097 28.739 28.738 0.163 0.000 0.905 189 Q HN 0.565 nan 8.270 nan 0.000 0.420 190 S N 0.586 116.284 115.700 -0.004 0.000 2.566 190 S HA 0.299 4.768 4.470 -0.001 0.000 0.298 190 S C -0.854 173.654 174.600 -0.153 0.000 1.083 190 S CA -0.916 57.270 58.200 -0.023 0.000 0.978 190 S CB 1.554 64.805 63.200 0.085 0.000 1.073 190 S HN 0.335 nan 8.310 nan 0.000 0.491 191 N N 1.783 120.424 118.700 -0.099 0.000 2.462 191 N HA 0.156 4.896 4.740 -0.001 0.000 0.242 191 N C 0.362 175.869 175.510 -0.006 0.000 1.010 191 N CA -0.349 52.617 53.050 -0.139 0.000 0.939 191 N CB 0.089 38.540 38.487 -0.060 0.000 1.127 191 N HN 0.375 nan 8.380 nan 0.000 0.509 192 F N 2.187 122.163 119.950 0.044 0.000 2.063 192 F HA -0.228 4.299 4.527 -0.001 0.000 0.298 192 F C 2.443 178.280 175.800 0.061 0.000 1.105 192 F CA 1.386 59.401 58.000 0.026 0.000 1.215 192 F CB -1.283 37.714 39.000 -0.004 0.000 0.972 192 F HN 0.426 nan 8.300 nan 0.000 0.483 193 T N -0.057 114.656 114.554 0.265 0.000 2.737 193 T HA -0.138 4.212 4.350 -0.001 0.000 0.265 193 T C 2.100 176.910 174.700 0.183 0.000 1.038 193 T CA 1.349 63.581 62.100 0.219 0.000 1.144 193 T CB -0.230 68.728 68.868 0.150 0.000 0.866 193 T HN 0.190 nan 8.240 nan 0.000 0.434 194 R N 0.975 121.547 120.500 0.119 0.000 2.096 194 R HA 0.071 4.411 4.340 -0.001 0.000 0.235 194 R C 2.781 179.146 176.300 0.109 0.000 1.127 194 R CA 1.171 57.322 56.100 0.084 0.000 0.968 194 R CB -0.419 29.907 30.300 0.044 0.000 0.861 194 R HN 0.350 nan 8.270 nan 0.000 0.440 195 A N 0.799 123.705 122.820 0.142 0.000 1.930 195 A HA -0.170 4.149 4.320 -0.001 0.000 0.217 195 A C 1.877 179.605 177.584 0.239 0.000 1.175 195 A CA 0.929 53.061 52.037 0.158 0.000 0.627 195 A CB -0.502 18.589 19.000 0.151 0.000 0.815 195 A HN 0.307 nan 8.150 nan 0.000 0.443 196 F N 1.139 121.129 119.950 0.066 0.000 2.186 196 F HA -0.050 4.477 4.527 -0.001 0.000 0.299 196 F C 2.078 177.943 175.800 0.108 0.000 1.090 196 F CA 1.592 59.627 58.000 0.058 0.000 1.307 196 F CB -0.446 38.559 39.000 0.008 0.000 1.019 196 F HN 0.389 nan 8.300 nan 0.000 0.489 197 E N -0.174 120.045 120.200 0.032 0.000 2.077 197 E HA -0.203 4.147 4.350 -0.001 0.000 0.193 197 E C 2.332 178.903 176.600 -0.050 0.000 0.989 197 E CA 1.130 57.476 56.400 -0.089 0.000 0.800 197 E CB -0.184 29.501 29.700 -0.025 0.000 0.746 197 E HN 0.409 nan 8.360 nan 0.000 0.452 198 R N -0.048 120.472 120.500 0.033 0.000 2.081 198 R HA -0.167 4.172 4.340 -0.001 0.000 0.235 198 R C 2.351 178.679 176.300 0.047 0.000 1.131 198 R CA 1.410 57.533 56.100 0.038 0.000 0.960 198 R CB -0.444 29.899 30.300 0.072 0.000 0.856 198 R HN 0.283 nan 8.270 nan 0.000 0.436 199 Y N 1.677 121.962 120.300 -0.025 0.000 2.145 199 Y HA -0.191 4.359 4.550 -0.001 0.000 0.286 199 Y C 1.983 177.827 175.900 -0.093 0.000 1.145 199 Y CA 1.471 59.560 58.100 -0.018 0.000 1.148 199 Y CB -0.286 38.224 38.460 0.083 0.000 0.981 199 Y HN -0.064 nan 8.280 nan 0.000 0.507 200 L N -0.815 120.358 121.223 -0.084 0.000 2.083 200 L HA -0.237 4.102 4.340 -0.001 0.000 0.209 200 L C 2.832 179.568 176.870 -0.222 0.000 1.083 200 L CA 1.661 56.361 54.840 -0.234 0.000 0.752 200 L CB -0.802 41.040 42.059 -0.360 0.000 0.899 200 L HN 0.258 nan 8.230 nan 0.000 0.433 201 S N -0.528 115.073 115.700 -0.165 0.000 2.383 201 S HA -0.135 4.335 4.470 -0.001 0.000 0.227 201 S C 2.096 176.616 174.600 -0.133 0.000 1.026 201 S CA 1.162 59.285 58.200 -0.128 0.000 0.981 201 S CB -0.024 63.124 63.200 -0.087 0.000 0.818 201 S HN 0.439 nan 8.310 nan 0.000 0.472 202 A N 1.772 124.498 122.820 -0.157 0.000 1.873 202 A HA 0.041 4.361 4.320 -0.001 0.000 0.215 202 A C 2.236 179.701 177.584 -0.199 0.000 1.186 202 A CA 1.439 53.382 52.037 -0.157 0.000 0.616 202 A CB -0.578 18.331 19.000 -0.151 0.000 0.823 202 A HN 0.525 nan 8.150 nan 0.000 0.442 203 M N -0.260 119.145 119.600 -0.326 0.000 2.213 203 M HA -0.120 4.360 4.480 -0.001 0.000 0.263 203 M C 2.425 178.648 176.300 -0.128 0.000 1.062 203 M CA 1.430 56.559 55.300 -0.286 0.000 1.105 203 M CB -1.360 30.974 32.600 -0.444 0.000 1.385 203 M HN 0.512 nan 8.290 nan 0.000 0.417 204 A N 0.030 122.769 122.820 -0.135 0.000 1.933 204 A HA -0.161 4.158 4.320 -0.001 0.000 0.218 204 A C 2.061 179.637 177.584 -0.015 0.000 1.175 204 A CA 1.515 53.504 52.037 -0.080 0.000 0.628 204 A CB -0.562 18.370 19.000 -0.114 0.000 0.814 204 A HN 0.561 nan 8.150 nan 0.000 0.444 205 E N -0.300 119.871 120.200 -0.050 0.000 2.072 205 E HA -0.115 4.234 4.350 -0.001 0.000 0.191 205 E C 1.865 178.444 176.600 -0.035 0.000 0.985 205 E CA 1.107 57.482 56.400 -0.040 0.000 0.801 205 E CB -0.257 29.409 29.700 -0.056 0.000 0.750 205 E HN 0.691 nan 8.360 nan 0.000 0.452 206 I N 0.302 120.845 120.570 -0.045 0.000 2.252 206 I HA -0.272 3.898 4.170 -0.001 0.000 0.245 206 I C 2.373 178.470 176.117 -0.033 0.000 1.102 206 I CA 1.025 62.291 61.300 -0.056 0.000 1.385 206 I CB -0.251 37.710 38.000 -0.065 0.000 1.064 206 I HN 0.138 nan 8.210 nan 0.000 0.414 207 Y N 1.873 122.111 120.300 -0.102 0.000 2.224 207 Y HA -0.290 4.259 4.550 -0.001 0.000 0.289 207 Y C 2.586 178.435 175.900 -0.085 0.000 1.146 207 Y CA 1.772 59.821 58.100 -0.084 0.000 1.182 207 Y CB -0.146 38.269 38.460 -0.075 0.000 0.983 207 Y HN -0.017 nan 8.280 nan 0.000 0.524 208 K N -0.602 119.854 120.400 0.095 0.000 2.097 208 K HA -0.104 4.216 4.320 -0.001 0.000 0.206 208 K C 1.849 178.397 176.600 -0.087 0.000 1.049 208 K CA 1.328 57.628 56.287 0.022 0.000 0.933 208 K CB -0.555 31.953 32.500 0.013 0.000 0.717 208 K HN 0.415 nan 8.250 nan 0.000 0.442 209 G N 0.536 109.263 108.800 -0.121 0.000 3.141 209 G HA2 0.066 4.025 3.960 -0.001 0.000 0.218 209 G HA3 0.066 4.025 3.960 -0.001 0.000 0.218 209 G C -0.179 174.564 174.900 -0.262 0.000 1.170 209 G CA -0.391 44.605 45.100 -0.172 0.000 0.769 209 G HN 0.140 nan 8.290 nan 0.000 0.546 210 L N 1.535 122.579 121.223 -0.299 0.000 2.319 210 L HA 0.479 4.819 4.340 -0.001 0.000 0.280 210 L C -2.164 174.489 176.870 -0.362 0.000 1.099 210 L CA -1.935 52.680 54.840 -0.374 0.000 0.828 210 L CB 1.167 42.981 42.059 -0.408 0.000 1.150 210 L HN -0.171 nan 8.230 nan 0.000 0.442 211 P HA 0.054 nan 4.420 nan 0.000 0.268 211 P C -0.467 176.750 177.300 -0.137 0.000 1.208 211 P CA -0.026 62.886 63.100 -0.313 0.000 0.777 211 P CB 0.526 31.927 31.700 -0.499 0.000 0.875 212 D N 0.532 120.883 120.400 -0.082 0.000 2.363 212 D HA -0.077 4.562 4.640 -0.001 0.000 0.226 212 D C 0.533 176.850 176.300 0.027 0.000 1.020 212 D CA 0.838 54.815 54.000 -0.038 0.000 0.892 212 D CB -0.173 40.608 40.800 -0.031 0.000 0.900 212 D HN 0.439 nan 8.370 nan 0.000 0.531 213 D N -1.698 118.764 120.400 0.103 0.000 2.501 213 D HA -0.015 4.624 4.640 -0.001 0.000 0.224 213 D C -0.018 176.411 176.300 0.216 0.000 1.202 213 D CA -0.454 53.628 54.000 0.136 0.000 0.829 213 D CB -0.477 40.402 40.800 0.131 0.000 1.023 213 D HN -0.016 nan 8.370 nan 0.000 0.499 214 W N 1.137 122.363 121.300 -0.124 0.000 2.736 214 W HA 0.524 5.184 4.660 -0.001 0.000 0.355 214 W C 0.276 176.665 176.519 -0.216 0.000 1.102 214 W CA -0.716 56.531 57.345 -0.163 0.000 1.164 214 W CB 1.504 30.855 29.460 -0.181 0.000 1.422 214 W HN -0.417 nan 8.180 nan 0.000 0.572 215 K N 1.341 121.667 120.400 -0.124 0.000 2.340 215 K HA 0.674 4.993 4.320 -0.001 0.000 0.244 215 K C -1.700 174.646 176.600 -0.423 0.000 0.973 215 K CA -1.311 54.786 56.287 -0.318 0.000 0.828 215 K CB 2.312 34.484 32.500 -0.547 0.000 1.226 215 K HN 0.245 nan 8.250 nan 0.000 0.437 216 L N 2.718 123.742 121.223 -0.332 0.000 2.343 216 L HA 0.471 4.810 4.340 -0.001 0.000 0.278 216 L C -1.732 175.089 176.870 -0.080 0.000 0.996 216 L CA -0.292 54.443 54.840 -0.175 0.000 0.831 216 L CB 0.537 42.610 42.059 0.024 0.000 1.232 216 L HN 0.361 nan 8.230 nan 0.000 0.413 217 F N 2.762 122.762 119.950 0.084 0.000 2.427 217 F HA 0.615 5.142 4.527 -0.001 0.000 0.346 217 F C 0.579 176.430 175.800 0.085 0.000 1.120 217 F CA -0.873 57.163 58.000 0.062 0.000 1.033 217 F CB 1.709 40.715 39.000 0.011 0.000 1.126 217 F HN 0.530 nan 8.300 nan 0.000 0.462 218 S N 1.501 117.385 115.700 0.307 0.000 2.475 218 S HA 0.558 5.028 4.470 -0.001 0.000 0.298 218 S C -0.701 174.021 174.600 0.204 0.000 1.119 218 S CA -0.907 57.450 58.200 0.262 0.000 1.085 218 S CB 2.004 65.378 63.200 0.291 0.000 1.028 218 S HN 0.687 nan 8.310 nan 0.000 0.489 219 E N 2.675 122.996 120.200 0.202 0.000 2.165 219 E HA 0.221 4.570 4.350 -0.001 0.000 0.266 219 E C -0.318 176.408 176.600 0.210 0.000 0.889 219 E CA -0.770 55.701 56.400 0.119 0.000 0.756 219 E CB 0.621 30.380 29.700 0.099 0.000 1.131 219 E HN 0.914 nan 8.360 nan 0.000 0.411 220 H N 3.202 122.363 119.070 0.151 0.000 2.505 220 H HA 0.528 5.084 4.556 -0.001 0.000 0.355 220 H C -0.863 174.561 175.328 0.160 0.000 1.179 220 H CA -0.746 55.368 56.048 0.110 0.000 1.343 220 H CB 1.427 31.218 29.762 0.048 0.000 1.501 220 H HN 0.399 nan 8.280 nan 0.000 0.569 221 K N 2.695 123.188 120.400 0.156 0.000 2.561 221 K HA 0.106 4.426 4.320 -0.001 0.000 0.254 221 K C 0.592 177.163 176.600 -0.047 0.000 0.942 221 K CA -0.607 55.651 56.287 -0.048 0.000 0.818 221 K CB 2.618 35.014 32.500 -0.173 0.000 1.306 221 K HN 0.704 nan 8.250 nan 0.000 0.435 222 M N 3.244 122.812 119.600 -0.053 0.000 2.117 222 M HA -0.098 4.381 4.480 -0.001 0.000 0.262 222 M C -0.466 175.913 176.300 0.131 0.000 1.065 222 M CA 1.676 57.013 55.300 0.062 0.000 1.114 222 M CB 0.123 32.843 32.600 0.200 0.000 1.361 222 M HN 0.621 nan 8.290 nan 0.000 0.408 223 Y N -2.634 117.619 120.300 -0.078 0.000 2.779 223 Y HA 0.494 5.043 4.550 -0.001 0.000 0.340 223 Y C -1.131 174.696 175.900 -0.121 0.000 1.252 223 Y CA -1.717 56.328 58.100 -0.092 0.000 1.072 223 Y CB 0.251 38.716 38.460 0.007 0.000 1.343 223 Y HN 0.297 nan 8.280 nan 0.000 0.450 224 E N 1.662 121.746 120.200 -0.193 0.000 7.504 224 E HA -0.113 4.236 4.350 -0.001 0.000 0.337 224 E C -2.376 174.115 176.600 -0.182 0.000 0.701 224 E CA 0.479 56.684 56.400 -0.324 0.000 1.302 224 E CB 0.194 29.808 29.700 -0.143 0.000 0.927 224 E HN 0.663 nan 8.360 nan 0.000 0.263 225 P HA -0.019 nan 4.420 nan 0.000 0.233 225 P C 0.223 177.046 177.300 -0.795 0.000 1.167 225 P CA 1.110 63.963 63.100 -0.411 0.000 0.770 225 P CB 0.205 31.823 31.700 -0.136 0.000 0.837 226 A N -0.178 122.316 122.820 -0.542 0.000 2.362 226 A HA 0.399 4.718 4.320 -0.001 0.000 0.276 226 A C -0.039 177.265 177.584 -0.468 0.000 1.153 226 A CA -0.370 51.420 52.037 -0.412 0.000 0.813 226 A CB -0.346 18.551 19.000 -0.172 0.000 1.081 226 A HN -0.034 nan 8.150 nan 0.000 0.507 227 F N 1.186 121.172 119.950 0.059 0.000 2.653 227 F HA 0.199 4.725 4.527 -0.001 0.000 0.304 227 F C 0.932 176.760 175.800 0.047 0.000 1.092 227 F CA 0.136 58.163 58.000 0.045 0.000 1.279 227 F CB -0.073 38.924 39.000 -0.004 0.000 1.044 227 F HN 0.808 nan 8.300 nan 0.000 0.564 228 Y N -0.189 120.151 120.300 0.067 0.000 2.846 228 Y HA 0.354 4.903 4.550 -0.001 0.000 0.258 228 Y C 0.537 176.474 175.900 0.063 0.000 1.077 228 Y CA 0.301 58.434 58.100 0.054 0.000 1.270 228 Y CB 0.250 38.739 38.460 0.048 0.000 1.476 228 Y HN -0.148 nan 8.280 nan 0.000 0.460 229 S N -0.099 115.476 115.700 -0.208 0.000 2.564 229 S HA 0.757 5.227 4.470 -0.001 0.000 0.274 229 S C -1.081 173.447 174.600 -0.120 0.000 1.124 229 S CA -0.372 57.659 58.200 -0.283 0.000 0.869 229 S CB 2.157 65.276 63.200 -0.135 0.000 1.105 229 S HN 0.110 nan 8.310 nan 0.000 0.472 230 T N 2.318 116.767 114.554 -0.175 0.000 2.881 230 T HA 0.405 4.754 4.350 -0.001 0.000 0.290 230 T C 1.200 175.779 174.700 -0.202 0.000 1.000 230 T CA -0.614 61.396 62.100 -0.150 0.000 0.978 230 T CB 1.614 70.403 68.868 -0.132 0.000 0.997 230 T HN 0.525 nan 8.240 nan 0.000 0.443 231 V N 2.885 122.687 119.914 -0.186 0.000 2.233 231 V HA -0.085 4.035 4.120 -0.001 0.000 0.247 231 V C 1.295 177.153 176.094 -0.393 0.000 1.050 231 V CA 1.493 63.642 62.300 -0.253 0.000 1.010 231 V CB -0.229 31.467 31.823 -0.211 0.000 0.637 231 V HN 0.717 nan 8.190 nan 0.000 0.444 232 V N 3.099 122.804 119.914 -0.349 0.000 2.184 232 V HA 0.130 4.249 4.120 -0.001 0.000 0.262 232 V C 1.295 177.307 176.094 -0.135 0.000 1.209 232 V CA -0.021 62.110 62.300 -0.282 0.000 1.070 232 V CB 0.560 32.256 31.823 -0.212 0.000 1.244 232 V HN 0.632 nan 8.190 nan 0.000 0.477 233 Q N 2.060 121.745 119.800 -0.191 0.000 2.212 233 Q HA -0.015 4.325 4.340 -0.001 0.000 0.199 233 Q C 0.182 176.158 176.000 -0.039 0.000 0.950 233 Q CA 1.492 57.224 55.803 -0.119 0.000 0.863 233 Q CB 0.439 29.058 28.738 -0.197 0.000 0.944 233 Q HN 0.772 nan 8.270 nan 0.000 0.465 234 D N -1.993 118.338 120.400 -0.116 0.000 2.752 234 D HA 0.047 4.687 4.640 -0.001 0.000 0.313 234 D C 0.865 176.895 176.300 -0.449 0.000 1.225 234 D CA -0.518 53.375 54.000 -0.178 0.000 0.976 234 D CB -0.867 39.859 40.800 -0.124 0.000 1.443 234 D HN 0.134 nan 8.370 nan 0.000 0.515 235 W N 0.528 121.373 121.300 -0.757 0.000 2.465 235 W HA 0.119 4.779 4.660 -0.001 0.000 0.268 235 W C 1.012 177.403 176.519 -0.213 0.000 1.242 235 W CA 1.025 58.014 57.345 -0.594 0.000 1.248 235 W CB -1.291 27.940 29.460 -0.382 0.000 1.118 235 W HN 0.446 nan 8.180 nan 0.000 0.587 236 G N 1.521 109.710 108.800 -1.018 0.000 2.404 236 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.215 236 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.215 236 G C 1.507 176.155 174.900 -0.420 0.000 1.174 236 G CA 1.970 46.509 45.100 -0.935 0.000 0.780 236 G HN 0.286 nan 8.290 nan 0.000 0.537 237 T N 0.930 115.261 114.554 -0.371 0.000 2.821 237 T HA -0.116 4.234 4.350 -0.001 0.000 0.267 237 T C 2.343 176.983 174.700 -0.100 0.000 1.046 237 T CA 1.211 63.125 62.100 -0.311 0.000 1.139 237 T CB -0.258 68.314 68.868 -0.492 0.000 0.871 237 T HN 0.227 nan 8.240 nan 0.000 0.454 238 N N 0.512 119.177 118.700 -0.060 0.000 2.166 238 N HA -0.113 4.626 4.740 -0.001 0.000 0.186 238 N C 1.552 177.142 175.510 0.132 0.000 1.019 238 N CA 1.132 54.242 53.050 0.101 0.000 0.856 238 N CB -0.432 38.175 38.487 0.200 0.000 0.993 238 N HN 0.488 nan 8.380 nan 0.000 0.426 239 Y N 1.108 121.406 120.300 -0.005 0.000 2.145 239 Y HA -0.045 4.504 4.550 -0.001 0.000 0.286 239 Y C 2.114 178.024 175.900 0.017 0.000 1.145 239 Y CA 1.386 59.496 58.100 0.016 0.000 1.148 239 Y CB -0.476 37.935 38.460 -0.082 0.000 0.981 239 Y HN 0.041 nan 8.280 nan 0.000 0.507 240 L N -0.393 120.787 121.223 -0.072 0.000 2.079 240 L HA -0.257 4.083 4.340 -0.001 0.000 0.210 240 L C 2.395 179.244 176.870 -0.034 0.000 1.081 240 L CA 1.481 56.279 54.840 -0.069 0.000 0.752 240 L CB -0.595 41.540 42.059 0.126 0.000 0.896 240 L HN 0.302 nan 8.230 nan 0.000 0.433 241 I N -0.195 120.432 120.570 0.094 0.000 2.133 241 I HA -0.275 3.895 4.170 -0.001 0.000 0.238 241 I C 2.849 178.965 176.117 -0.003 0.000 1.074 241 I CA 1.253 62.632 61.300 0.132 0.000 1.342 241 I CB -0.515 37.661 38.000 0.293 0.000 1.053 241 I HN 0.178 nan 8.210 nan 0.000 0.404 242 A N 0.056 122.868 122.820 -0.014 0.000 1.908 242 A HA -0.320 3.999 4.320 -0.001 0.000 0.218 242 A C 2.227 179.725 177.584 -0.142 0.000 1.181 242 A CA 2.197 54.216 52.037 -0.029 0.000 0.627 242 A CB -0.729 18.294 19.000 0.038 0.000 0.818 242 A HN 0.443 nan 8.150 nan 0.000 0.445 243 Q N -0.528 119.075 119.800 -0.328 0.000 2.084 243 Q HA -0.108 4.231 4.340 -0.001 0.000 0.202 243 Q C 2.085 177.957 176.000 -0.212 0.000 0.978 243 Q CA 2.530 58.130 55.803 -0.338 0.000 0.844 243 Q CB -0.839 27.526 28.738 -0.620 0.000 0.898 243 Q HN 0.599 nan 8.270 nan 0.000 0.426 244 T N 0.726 115.160 114.554 -0.200 0.000 2.777 244 T HA -0.075 4.275 4.350 -0.001 0.000 0.266 244 T C 1.722 176.282 174.700 -0.232 0.000 1.040 244 T CA 1.307 63.301 62.100 -0.178 0.000 1.141 244 T CB -0.232 68.541 68.868 -0.159 0.000 0.868 244 T HN 0.204 nan 8.240 nan 0.000 0.444 245 L N 0.116 121.180 121.223 -0.264 0.000 2.027 245 L HA 0.202 4.542 4.340 -0.001 0.000 0.206 245 L C 1.520 177.923 176.870 -0.778 0.000 1.074 245 L CA 0.972 55.526 54.840 -0.477 0.000 0.745 245 L CB -0.625 41.229 42.059 -0.342 0.000 0.898 245 L HN 0.527 nan 8.230 nan 0.000 0.433 246 G N -2.771 105.770 108.800 -0.433 0.000 2.368 246 G HA2 0.009 3.969 3.960 -0.001 0.000 0.302 246 G HA3 0.009 3.969 3.960 -0.001 0.000 0.302 246 G C -2.612 172.318 174.900 0.050 0.000 1.329 246 G CA -0.544 44.401 45.100 -0.259 0.000 0.935 246 G HN -0.252 nan 8.290 nan 0.000 0.590 247 P HA -0.050 nan 4.420 nan 0.000 0.216 247 P C 1.494 178.913 177.300 0.197 0.000 1.150 247 P CA 1.512 64.706 63.100 0.157 0.000 0.843 247 P CB 0.091 31.873 31.700 0.137 0.000 0.787 248 K N -1.230 119.344 120.400 0.291 0.000 2.459 248 K HA 0.221 4.541 4.320 -0.001 0.000 0.193 248 K C 0.702 177.427 176.600 0.208 0.000 1.030 248 K CA -0.049 56.346 56.287 0.179 0.000 1.026 248 K CB 0.114 32.601 32.500 -0.022 0.000 0.809 248 K HN 0.077 nan 8.250 nan 0.000 0.504 249 A N 1.704 124.718 122.820 0.323 0.000 2.276 249 A HA 0.351 4.671 4.320 -0.001 0.000 0.316 249 A C -0.509 177.205 177.584 0.218 0.000 1.229 249 A CA -0.445 51.742 52.037 0.251 0.000 0.851 249 A CB 0.623 19.759 19.000 0.225 0.000 1.165 249 A HN 0.101 nan 8.150 nan 0.000 0.513 250 Q N 0.322 120.299 119.800 0.295 0.000 2.605 250 Q HA 0.484 4.824 4.340 -0.001 0.000 0.296 250 Q C -1.384 174.798 176.000 0.302 0.000 1.056 250 Q CA -0.833 55.156 55.803 0.310 0.000 0.778 250 Q CB 2.174 31.134 28.738 0.370 0.000 1.497 250 Q HN 0.765 nan 8.270 nan 0.000 0.443 251 C N 1.368 120.782 119.300 0.189 0.000 2.350 251 C HA 0.628 5.087 4.460 -0.001 0.000 0.348 251 C C -0.214 174.726 174.990 -0.082 0.000 1.260 251 C CA -0.659 58.438 59.018 0.132 0.000 1.966 251 C CB -0.225 27.638 27.740 0.207 0.000 2.380 251 C HN 0.632 nan 8.230 nan 0.000 0.535 252 L N 3.399 124.543 121.223 -0.131 0.000 2.307 252 L HA 0.707 5.046 4.340 -0.001 0.000 0.284 252 L C -0.796 175.869 176.870 -0.342 0.000 1.023 252 L CA -0.141 54.464 54.840 -0.392 0.000 0.810 252 L CB 1.095 42.886 42.059 -0.447 0.000 1.231 252 L HN 0.540 nan 8.230 nan 0.000 0.423 253 V N 4.169 123.825 119.914 -0.429 0.000 2.347 253 V HA 0.312 4.431 4.120 -0.001 0.000 0.280 253 V C -0.461 175.495 176.094 -0.230 0.000 1.021 253 V CA -0.585 61.568 62.300 -0.244 0.000 0.847 253 V CB 1.312 33.056 31.823 -0.131 0.000 0.990 253 V HN 0.658 nan 8.190 nan 0.000 0.444 254 D N 4.344 124.545 120.400 -0.330 0.000 2.349 254 D HA 0.318 4.957 4.640 -0.001 0.000 0.232 254 D C 1.122 177.348 176.300 -0.124 0.000 1.071 254 D CA -0.389 53.392 54.000 -0.365 0.000 0.832 254 D CB 1.778 41.992 40.800 -0.976 0.000 1.086 254 D HN 0.373 nan 8.370 nan 0.000 0.504 255 L N 2.921 124.163 121.223 0.031 0.000 2.051 255 L HA -0.161 4.178 4.340 -0.001 0.000 0.214 255 L C 2.115 179.126 176.870 0.235 0.000 1.076 255 L CA 1.720 56.656 54.840 0.160 0.000 0.758 255 L CB -0.412 41.726 42.059 0.131 0.000 0.890 255 L HN 0.484 nan 8.230 nan 0.000 0.433 256 G N -2.420 106.460 108.800 0.132 0.000 3.026 256 G HA2 -0.072 3.887 3.960 -0.001 0.000 0.208 256 G HA3 -0.072 3.887 3.960 -0.001 0.000 0.208 256 G C 0.856 175.902 174.900 0.244 0.000 1.169 256 G CA -0.218 44.994 45.100 0.187 0.000 0.788 256 G HN 0.545 nan 8.290 nan 0.000 0.533 257 H N -0.155 118.863 119.070 -0.086 0.000 2.537 257 H HA 0.176 4.732 4.556 -0.001 0.000 0.295 257 H C 0.008 175.119 175.328 -0.363 0.000 1.054 257 H CA -0.417 55.458 56.048 -0.288 0.000 1.156 257 H CB 0.346 29.857 29.762 -0.418 0.000 1.468 257 H HN 0.371 nan 8.280 nan 0.000 0.551 258 H N -0.156 119.033 119.070 0.199 0.000 2.710 258 H HA 0.446 5.001 4.556 -0.001 0.000 0.361 258 H C 0.087 175.521 175.328 0.176 0.000 1.175 258 H CA -0.847 55.319 56.048 0.195 0.000 1.206 258 H CB 1.609 31.474 29.762 0.172 0.000 1.750 258 H HN 0.216 nan 8.280 nan 0.000 0.553 259 A N 2.102 125.091 122.820 0.281 0.000 2.429 259 A HA 0.211 4.531 4.320 -0.001 0.000 0.242 259 A C -2.131 175.563 177.584 0.184 0.000 1.088 259 A CA -0.976 51.189 52.037 0.214 0.000 0.784 259 A CB -0.700 18.393 19.000 0.154 0.000 1.038 259 A HN 0.410 nan 8.150 nan 0.000 0.501 260 P HA 0.077 nan 4.420 nan 0.000 0.265 260 P C -0.041 177.312 177.300 0.088 0.000 1.193 260 P CA 0.550 63.721 63.100 0.118 0.000 0.765 260 P CB 0.223 31.985 31.700 0.104 0.000 0.823 261 N N -1.305 117.436 118.700 0.069 0.000 2.863 261 N HA -0.140 4.599 4.740 -0.001 0.000 0.245 261 N C -0.371 175.160 175.510 0.036 0.000 1.001 261 N CA 1.168 54.244 53.050 0.045 0.000 0.901 261 N CB -2.333 36.178 38.487 0.040 0.000 1.124 261 N HN 0.386 nan 8.380 nan 0.000 0.582 262 T N 1.604 116.191 114.554 0.054 0.000 2.946 262 T HA -0.032 4.318 4.350 -0.001 0.000 0.311 262 T C 0.821 175.501 174.700 -0.034 0.000 1.063 262 T CA -0.038 62.082 62.100 0.034 0.000 1.139 262 T CB 0.570 69.487 68.868 0.081 0.000 0.994 262 T HN 0.153 nan 8.240 nan 0.000 0.547 263 N N 3.045 121.709 118.700 -0.060 0.000 2.602 263 N HA 0.131 4.870 4.740 -0.001 0.000 0.238 263 N C 0.999 176.402 175.510 -0.179 0.000 1.084 263 N CA -0.193 52.797 53.050 -0.101 0.000 0.952 263 N CB 0.035 38.470 38.487 -0.085 0.000 1.244 263 N HN 0.553 nan 8.380 nan 0.000 0.512 264 I N 1.779 122.219 120.570 -0.218 0.000 2.315 264 I HA -0.222 3.947 4.170 -0.001 0.000 0.248 264 I C 2.207 178.179 176.117 -0.242 0.000 1.117 264 I CA 0.723 61.828 61.300 -0.324 0.000 1.404 264 I CB 0.016 37.805 38.000 -0.352 0.000 1.071 264 I HN 0.529 nan 8.210 nan 0.000 0.419 265 E N 1.475 121.564 120.200 -0.186 0.000 2.204 265 E HA -0.295 4.055 4.350 -0.001 0.000 0.195 265 E C 2.088 178.580 176.600 -0.181 0.000 0.990 265 E CA 1.322 57.625 56.400 -0.163 0.000 0.821 265 E CB -0.615 28.982 29.700 -0.171 0.000 0.750 265 E HN 0.573 nan 8.360 nan 0.000 0.477 266 M N 0.788 120.263 119.600 -0.209 0.000 2.200 266 M HA -0.043 4.437 4.480 -0.001 0.000 0.265 266 M C 2.248 178.325 176.300 -0.371 0.000 1.066 266 M CA 1.188 56.349 55.300 -0.231 0.000 1.127 266 M CB -0.034 32.450 32.600 -0.194 0.000 1.379 266 M HN 0.010 nan 8.290 nan 0.000 0.420 267 I N -0.336 119.933 120.570 -0.502 0.000 2.226 267 I HA -0.276 3.894 4.170 -0.001 0.000 0.245 267 I C 2.213 178.021 176.117 -0.514 0.000 1.100 267 I CA 1.048 61.843 61.300 -0.843 0.000 1.374 267 I CB -0.463 37.059 38.000 -0.796 0.000 1.057 267 I HN 0.148 nan 8.210 nan 0.000 0.413 268 V N 1.060 120.820 119.914 -0.258 0.000 2.332 268 V HA -0.325 3.795 4.120 -0.001 0.000 0.248 268 V C 2.707 178.738 176.094 -0.106 0.000 1.055 268 V CA 2.103 64.352 62.300 -0.085 0.000 1.038 268 V CB -1.019 30.864 31.823 0.100 0.000 0.651 268 V HN 0.515 nan 8.190 nan 0.000 0.450 269 A N -0.365 122.366 122.820 -0.147 0.000 1.898 269 A HA -0.173 4.146 4.320 -0.001 0.000 0.216 269 A C 2.365 179.876 177.584 -0.122 0.000 1.181 269 A CA 1.337 53.294 52.037 -0.134 0.000 0.620 269 A CB -0.417 18.506 19.000 -0.128 0.000 0.819 269 A HN 0.399 nan 8.150 nan 0.000 0.442 270 R N -0.358 120.031 120.500 -0.184 0.000 2.081 270 R HA -0.026 4.313 4.340 -0.001 0.000 0.235 270 R C 2.089 178.426 176.300 0.061 0.000 1.131 270 R CA 1.245 57.291 56.100 -0.090 0.000 0.960 270 R CB -0.986 29.092 30.300 -0.370 0.000 0.856 270 R HN 0.580 nan 8.270 nan 0.000 0.436 271 L N 0.343 121.544 121.223 -0.037 0.000 2.083 271 L HA -0.136 4.203 4.340 -0.001 0.000 0.209 271 L C 2.462 179.395 176.870 0.106 0.000 1.083 271 L CA 1.074 55.982 54.840 0.114 0.000 0.752 271 L CB -0.391 41.709 42.059 0.068 0.000 0.899 271 L HN 0.109 nan 8.230 nan 0.000 0.433 272 I N -0.577 119.979 120.570 -0.022 0.000 2.179 272 I HA -0.331 3.838 4.170 -0.001 0.000 0.242 272 I C 2.706 178.743 176.117 -0.133 0.000 1.088 272 I CA 1.320 62.522 61.300 -0.163 0.000 1.357 272 I CB -0.331 37.430 38.000 -0.399 0.000 1.051 272 I HN 0.380 nan 8.210 nan 0.000 0.409 273 Q N 0.841 120.585 119.800 -0.093 0.000 2.135 273 Q HA -0.207 4.132 4.340 -0.001 0.000 0.204 273 Q C 1.516 177.338 176.000 -0.297 0.000 0.981 273 Q CA 1.861 57.553 55.803 -0.185 0.000 0.856 273 Q CB 0.005 28.652 28.738 -0.151 0.000 0.902 273 Q HN 0.473 nan 8.270 nan 0.000 0.425 274 F N -0.789 119.160 119.950 -0.002 0.000 2.645 274 F HA 0.307 4.833 4.527 -0.001 0.000 0.300 274 F C 1.206 177.091 175.800 0.141 0.000 1.115 274 F CA 0.343 58.387 58.000 0.073 0.000 1.355 274 F CB 0.790 39.825 39.000 0.059 0.000 1.026 274 F HN 0.192 nan 8.300 nan 0.000 0.536 275 G N 0.813 109.715 108.800 0.170 0.000 2.249 275 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.273 275 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.273 275 G C 0.973 176.012 174.900 0.231 0.000 1.036 275 G CA 0.197 45.397 45.100 0.168 0.000 0.824 275 G HN 0.242 nan 8.290 nan 0.000 0.504 276 K N -0.906 119.657 120.400 0.272 0.000 2.506 276 K HA 0.276 4.595 4.320 -0.001 0.000 0.204 276 K C 0.513 177.233 176.600 0.199 0.000 1.045 276 K CA -0.547 55.902 56.287 0.269 0.000 1.074 276 K CB 0.649 33.372 32.500 0.371 0.000 0.842 276 K HN 0.395 nan 8.250 nan 0.000 0.514 277 L N 1.238 122.558 121.223 0.162 0.000 2.334 277 L HA 0.289 4.628 4.340 -0.001 0.000 0.286 277 L C 1.136 177.987 176.870 -0.031 0.000 1.108 277 L CA 0.224 55.089 54.840 0.042 0.000 0.875 277 L CB 0.658 42.784 42.059 0.111 0.000 1.246 277 L HN 0.214 nan 8.230 nan 0.000 0.439 278 G N 2.964 111.666 108.800 -0.163 0.000 2.396 278 G HA2 0.402 4.362 3.960 -0.001 0.000 0.214 278 G HA3 0.402 4.362 3.960 -0.001 0.000 0.214 278 G C 0.557 174.986 174.900 -0.785 0.000 1.166 278 G CA 0.676 45.573 45.100 -0.338 0.000 0.793 278 G HN 0.963 nan 8.290 nan 0.000 0.533 279 G N -1.914 106.370 108.800 -0.861 0.000 2.340 279 G HA2 0.471 4.430 3.960 -0.001 0.000 0.299 279 G HA3 0.471 4.430 3.960 -0.001 0.000 0.299 279 G C -1.933 172.428 174.900 -0.898 0.000 1.291 279 G CA -0.998 43.615 45.100 -0.811 0.000 0.841 279 G HN 0.049 nan 8.290 nan 0.000 0.500 280 F N -0.443 119.258 119.950 -0.416 0.000 2.577 280 F HA 0.615 5.141 4.527 -0.001 0.000 0.318 280 F C 0.067 175.660 175.800 -0.345 0.000 1.065 280 F CA -0.568 57.122 58.000 -0.516 0.000 0.929 280 F CB 2.614 41.039 39.000 -0.957 0.000 1.237 280 F HN 0.375 nan 8.300 nan 0.000 0.468 281 H N 2.071 120.963 119.070 -0.297 0.000 2.792 281 H HA 0.336 4.891 4.556 -0.001 0.000 0.298 281 H C -1.194 174.011 175.328 -0.205 0.000 1.042 281 H CA -0.735 55.203 56.048 -0.184 0.000 1.300 281 H CB 0.958 30.613 29.762 -0.177 0.000 1.431 281 H HN 0.326 nan 8.280 nan 0.000 0.496 282 F N 3.199 123.262 119.950 0.188 0.000 2.399 282 F HA 0.173 4.699 4.527 -0.001 0.000 0.342 282 F C 0.568 176.412 175.800 0.074 0.000 1.106 282 F CA -0.197 57.875 58.000 0.120 0.000 1.196 282 F CB 0.938 40.014 39.000 0.127 0.000 1.163 282 F HN 0.706 nan 8.300 nan 0.000 0.547 283 N N -0.603 118.265 118.700 0.280 0.000 3.836 283 N HA 0.277 5.017 4.740 -0.001 0.000 0.229 283 N C -2.205 173.396 175.510 0.151 0.000 1.375 283 N CA -0.979 52.171 53.050 0.167 0.000 0.838 283 N CB 0.851 39.397 38.487 0.099 0.000 1.447 283 N HN 0.318 nan 8.380 nan 0.000 0.458 284 D N -1.500 118.968 120.400 0.113 0.000 2.493 284 D HA 0.830 5.470 4.640 -0.001 0.000 0.239 284 D C -1.165 175.185 176.300 0.084 0.000 1.049 284 D CA -0.033 54.027 54.000 0.099 0.000 1.008 284 D CB 2.028 42.881 40.800 0.089 0.000 1.398 284 D HN 0.838 nan 8.370 nan 0.000 0.513 285 S N -0.377 115.363 115.700 0.067 0.000 2.595 285 S HA 0.376 4.845 4.470 -0.001 0.000 0.270 285 S C -0.113 174.480 174.600 -0.011 0.000 1.145 285 S CA -0.771 57.462 58.200 0.055 0.000 0.825 285 S CB 2.292 65.546 63.200 0.089 0.000 1.107 285 S HN 0.481 nan 8.310 nan 0.000 0.461 286 K N -0.847 119.497 120.400 -0.093 0.000 2.493 286 K HA 0.330 4.650 4.320 -0.001 0.000 0.201 286 K C 0.303 176.645 176.600 -0.431 0.000 1.355 286 K CA 0.019 56.098 56.287 -0.346 0.000 0.953 286 K CB 0.110 32.228 32.500 -0.636 0.000 1.316 286 K HN 0.660 nan 8.250 nan 0.000 0.522 287 Y N -0.558 119.805 120.300 0.104 0.000 2.472 287 Y HA 0.396 4.946 4.550 -0.001 0.000 0.288 287 Y C 1.448 177.446 175.900 0.164 0.000 1.154 287 Y CA 0.388 58.560 58.100 0.119 0.000 1.238 287 Y CB 0.495 39.021 38.460 0.110 0.000 1.287 287 Y HN 0.142 nan 8.280 nan 0.000 0.524 288 G N -0.992 108.002 108.800 0.324 0.000 3.187 288 G HA2 0.155 4.115 3.960 -0.001 0.000 0.175 288 G HA3 0.155 4.115 3.960 -0.001 0.000 0.175 288 G C -1.319 173.666 174.900 0.142 0.000 1.112 288 G CA -0.295 44.971 45.100 0.277 0.000 0.821 288 G HN -0.066 nan 8.290 nan 0.000 0.636 289 D N 0.763 121.181 120.400 0.031 0.000 2.713 289 D HA 0.249 4.888 4.640 -0.001 0.000 0.229 289 D C 0.504 176.840 176.300 0.060 0.000 1.136 289 D CA -0.338 53.674 54.000 0.020 0.000 1.010 289 D CB 0.017 40.735 40.800 -0.136 0.000 1.084 289 D HN 0.143 nan 8.370 nan 0.000 0.495 290 D N 0.992 121.456 120.400 0.107 0.000 2.264 290 D HA -0.133 4.506 4.640 -0.001 0.000 0.208 290 D C 0.298 176.645 176.300 0.077 0.000 0.966 290 D CA 0.505 54.575 54.000 0.116 0.000 0.864 290 D CB -0.007 40.883 40.800 0.151 0.000 0.933 290 D HN 0.410 nan 8.370 nan 0.000 0.499 291 D N -0.204 120.233 120.400 0.062 0.000 2.751 291 D HA -0.178 4.461 4.640 -0.001 0.000 0.233 291 D C 0.001 176.306 176.300 0.008 0.000 1.149 291 D CA 0.366 54.383 54.000 0.029 0.000 0.682 291 D CB -1.340 39.463 40.800 0.004 0.000 1.068 291 D HN 0.322 nan 8.370 nan 0.000 0.429 292 L N 0.052 121.304 121.223 0.049 0.000 2.468 292 L HA 0.227 4.566 4.340 -0.001 0.000 0.254 292 L C 0.941 177.859 176.870 0.079 0.000 1.171 292 L CA -0.684 54.192 54.840 0.061 0.000 0.809 292 L CB 0.413 42.520 42.059 0.080 0.000 1.155 292 L HN -0.194 nan 8.230 nan 0.000 0.473 293 D N 1.344 121.808 120.400 0.108 0.000 2.531 293 D HA 0.192 4.832 4.640 -0.001 0.000 0.239 293 D C 0.177 176.538 176.300 0.101 0.000 1.144 293 D CA 0.262 54.337 54.000 0.125 0.000 0.869 293 D CB 0.599 41.468 40.800 0.114 0.000 1.160 293 D HN 0.587 nan 8.370 nan 0.000 0.484 294 A N 2.190 125.075 122.820 0.108 0.000 2.565 294 A HA 0.424 4.744 4.320 -0.001 0.000 0.237 294 A C 1.702 179.333 177.584 0.078 0.000 1.053 294 A CA 0.433 52.534 52.037 0.107 0.000 0.755 294 A CB -0.264 18.801 19.000 0.109 0.000 0.980 294 A HN 1.007 nan 8.150 nan 0.000 0.506 295 G N 0.811 109.664 108.800 0.088 0.000 2.189 295 G HA2 -0.094 3.866 3.960 -0.001 0.000 0.267 295 G HA3 -0.094 3.866 3.960 -0.001 0.000 0.267 295 G C 1.139 176.083 174.900 0.075 0.000 0.975 295 G CA 1.247 46.398 45.100 0.085 0.000 0.644 295 G HN 2.067 nan 8.290 nan 0.000 0.537 296 A N -0.627 122.234 122.820 0.068 0.000 2.119 296 A HA 0.452 4.771 4.320 -0.001 0.000 0.217 296 A C 2.176 179.793 177.584 0.055 0.000 1.153 296 A CA 1.846 53.919 52.037 0.059 0.000 0.692 296 A CB -0.133 18.904 19.000 0.062 0.000 0.799 296 A HN 0.508 nan 8.150 nan 0.000 0.458 297 I N -1.544 119.060 120.570 0.056 0.000 3.366 297 I HA 0.148 4.318 4.170 -0.001 0.000 0.267 297 I C 0.318 176.463 176.117 0.047 0.000 1.149 297 I CA 0.727 62.051 61.300 0.040 0.000 1.436 297 I CB -0.762 37.250 38.000 0.020 0.000 1.379 297 I HN 0.219 nan 8.210 nan 0.000 0.460 298 E N 2.406 122.644 120.200 0.063 0.000 3.108 298 E HA 0.190 4.539 4.350 -0.001 0.000 0.228 298 E C -1.780 174.889 176.600 0.114 0.000 1.176 298 E CA -1.424 55.023 56.400 0.079 0.000 0.881 298 E CB 1.656 31.390 29.700 0.056 0.000 1.354 298 E HN 0.135 nan 8.360 nan 0.000 0.400 299 P HA -0.217 nan 4.420 nan 0.000 0.218 299 P C 1.185 178.644 177.300 0.264 0.000 1.149 299 P CA 0.997 64.228 63.100 0.219 0.000 0.817 299 P CB 0.236 32.089 31.700 0.254 0.000 0.785 300 Y N 1.851 122.125 120.300 -0.044 0.000 2.242 300 Y HA -0.099 4.451 4.550 -0.001 0.000 0.291 300 Y C 2.853 178.705 175.900 -0.080 0.000 1.137 300 Y CA 1.081 58.964 58.100 -0.362 0.000 1.181 300 Y CB -0.857 37.312 38.460 -0.486 0.000 0.989 300 Y HN -0.204 nan 8.280 nan 0.000 0.527 301 R N -0.364 120.126 120.500 -0.017 0.000 2.081 301 R HA -0.176 4.164 4.340 -0.001 0.000 0.235 301 R C 2.155 178.433 176.300 -0.037 0.000 1.131 301 R CA 1.616 57.666 56.100 -0.083 0.000 0.960 301 R CB -0.626 29.662 30.300 -0.020 0.000 0.856 301 R HN 0.403 nan 8.270 nan 0.000 0.436 302 L N 0.525 121.790 121.223 0.070 0.000 2.046 302 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 302 L C 2.006 178.986 176.870 0.183 0.000 1.077 302 L CA 1.690 56.609 54.840 0.130 0.000 0.747 302 L CB -0.772 41.386 42.059 0.165 0.000 0.896 302 L HN 0.272 nan 8.230 nan 0.000 0.432 303 F N -0.462 119.512 119.950 0.039 0.000 2.134 303 F HA -0.198 4.329 4.527 -0.001 0.000 0.299 303 F C 2.010 177.779 175.800 -0.052 0.000 1.097 303 F CA 1.681 59.712 58.000 0.052 0.000 1.264 303 F CB -0.355 38.692 39.000 0.078 0.000 1.001 303 F HN 0.044 nan 8.300 nan 0.000 0.479 304 L N -0.516 120.500 121.223 -0.345 0.000 2.131 304 L HA -0.198 4.141 4.340 -0.001 0.000 0.210 304 L C 2.396 179.064 176.870 -0.338 0.000 1.092 304 L CA 0.833 55.389 54.840 -0.473 0.000 0.759 304 L CB -0.821 40.981 42.059 -0.427 0.000 0.903 304 L HN 0.079 nan 8.230 nan 0.000 0.435 305 V N -0.686 119.085 119.914 -0.239 0.000 2.307 305 V HA -0.268 3.851 4.120 -0.001 0.000 0.245 305 V C 2.203 178.110 176.094 -0.311 0.000 1.045 305 V CA 1.806 63.955 62.300 -0.252 0.000 1.024 305 V CB -0.505 31.151 31.823 -0.279 0.000 0.651 305 V HN 0.224 nan 8.190 nan 0.000 0.449 306 F N 0.816 120.626 119.950 -0.234 0.000 2.293 306 F HA -0.115 4.412 4.527 -0.001 0.000 0.300 306 F C 2.250 177.916 175.800 -0.224 0.000 1.086 306 F CA 1.651 59.541 58.000 -0.183 0.000 1.375 306 F CB -0.597 38.290 39.000 -0.188 0.000 1.045 306 F HN 0.248 nan 8.300 nan 0.000 0.516 307 N N 0.325 118.853 118.700 -0.285 0.000 2.166 307 N HA -0.181 4.558 4.740 -0.001 0.000 0.186 307 N C 1.712 177.133 175.510 -0.148 0.000 1.019 307 N CA 1.438 54.288 53.050 -0.333 0.000 0.856 307 N CB -0.096 38.057 38.487 -0.556 0.000 0.993 307 N HN 0.057 nan 8.380 nan 0.000 0.426 308 E N 0.157 120.278 120.200 -0.131 0.000 2.152 308 E HA -0.055 4.294 4.350 -0.001 0.000 0.192 308 E C 2.051 178.659 176.600 0.013 0.000 0.983 308 E CA 0.419 56.776 56.400 -0.071 0.000 0.818 308 E CB -0.179 29.475 29.700 -0.076 0.000 0.758 308 E HN 0.489 nan 8.360 nan 0.000 0.467 309 L N 0.128 121.403 121.223 0.086 0.000 2.027 309 L HA -0.121 4.218 4.340 -0.001 0.000 0.206 309 L C 2.465 179.501 176.870 0.277 0.000 1.074 309 L CA 0.746 55.755 54.840 0.282 0.000 0.745 309 L CB -0.464 41.782 42.059 0.311 0.000 0.898 309 L HN -0.022 nan 8.230 nan 0.000 0.433 310 V N -0.076 119.958 119.914 0.201 0.000 2.515 310 V HA -0.276 3.844 4.120 -0.001 0.000 0.250 310 V C 2.113 178.258 176.094 0.084 0.000 1.058 310 V CA 1.976 64.373 62.300 0.161 0.000 1.064 310 V CB -0.448 31.427 31.823 0.087 0.000 0.675 310 V HN 0.462 nan 8.190 nan 0.000 0.461 311 D N 0.413 120.831 120.400 0.031 0.000 2.144 311 D HA -0.126 4.513 4.640 -0.001 0.000 0.199 311 D C 2.132 178.423 176.300 -0.015 0.000 0.984 311 D CA 1.331 55.328 54.000 -0.004 0.000 0.834 311 D CB -0.087 40.691 40.800 -0.036 0.000 0.955 311 D HN 0.359 nan 8.370 nan 0.000 0.465 312 A N 0.437 123.241 122.820 -0.027 0.000 1.908 312 A HA -0.248 4.072 4.320 -0.001 0.000 0.218 312 A C 2.175 179.744 177.584 -0.024 0.000 1.181 312 A CA 1.942 53.915 52.037 -0.107 0.000 0.627 312 A CB -0.815 18.009 19.000 -0.294 0.000 0.818 312 A HN 0.441 nan 8.150 nan 0.000 0.445 313 E N -0.287 119.959 120.200 0.077 0.000 2.072 313 E HA -0.087 4.262 4.350 -0.001 0.000 0.191 313 E C 2.128 178.757 176.600 0.049 0.000 0.985 313 E CA 0.964 57.422 56.400 0.096 0.000 0.801 313 E CB -0.271 29.518 29.700 0.149 0.000 0.750 313 E HN 0.527 nan 8.360 nan 0.000 0.452 314 A N 1.285 124.126 122.820 0.036 0.000 1.972 314 A HA -0.150 4.169 4.320 -0.001 0.000 0.219 314 A C 2.085 179.668 177.584 -0.001 0.000 1.169 314 A CA 1.241 53.288 52.037 0.016 0.000 0.635 314 A CB -0.412 18.595 19.000 0.010 0.000 0.810 314 A HN 0.183 nan 8.150 nan 0.000 0.446 315 R N -1.527 118.963 120.500 -0.017 0.000 2.276 315 R HA 0.126 4.466 4.340 -0.001 0.000 0.203 315 R C 1.256 177.539 176.300 -0.028 0.000 1.017 315 R CA 0.602 56.683 56.100 -0.032 0.000 1.010 315 R CB -0.140 30.126 30.300 -0.057 0.000 0.900 315 R HN 0.736 nan 8.270 nan 0.000 0.469 316 G N 0.865 109.656 108.800 -0.014 0.000 2.141 316 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.231 316 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.231 316 G C 0.197 175.088 174.900 -0.015 0.000 0.984 316 G CA -0.083 45.013 45.100 -0.006 0.000 0.660 316 G HN 0.118 nan 8.290 nan 0.000 0.525 317 V N 0.535 120.424 119.914 -0.040 0.000 2.673 317 V HA 0.363 4.482 4.120 -0.001 0.000 0.303 317 V C 0.822 176.912 176.094 -0.006 0.000 1.046 317 V CA 0.701 62.962 62.300 -0.065 0.000 1.126 317 V CB 1.150 32.868 31.823 -0.175 0.000 0.934 317 V HN 0.419 nan 8.190 nan 0.000 0.487 318 K N 2.131 122.535 120.400 0.007 0.000 2.340 318 K HA 0.675 4.995 4.320 -0.001 0.000 0.244 318 K C 0.829 177.463 176.600 0.055 0.000 0.973 318 K CA -0.197 56.112 56.287 0.037 0.000 0.828 318 K CB 1.823 34.347 32.500 0.041 0.000 1.226 318 K HN 0.883 nan 8.250 nan 0.000 0.437 319 G N 1.009 109.836 108.800 0.046 0.000 2.148 319 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.254 319 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.254 319 G C -0.500 174.419 174.900 0.033 0.000 0.981 319 G CA 0.051 45.200 45.100 0.082 0.000 0.670 319 G HN 0.434 nan 8.290 nan 0.000 0.528 320 F N 3.219 122.979 119.950 -0.316 0.000 2.368 320 F HA 0.595 5.121 4.527 -0.001 0.000 0.362 320 F C 0.219 175.708 175.800 -0.519 0.000 1.137 320 F CA -1.451 56.380 58.000 -0.281 0.000 1.161 320 F CB 0.347 39.260 39.000 -0.144 0.000 1.265 320 F HN 0.202 nan 8.300 nan 0.000 0.530 321 H N 5.890 124.783 119.070 -0.295 0.000 2.488 321 H HA 0.257 4.813 4.556 -0.001 0.000 0.237 321 H C -2.389 172.695 175.328 -0.405 0.000 1.395 321 H CA -1.692 54.168 56.048 -0.314 0.000 1.491 321 H CB 0.344 30.042 29.762 -0.107 0.000 1.567 321 H HN 0.415 nan 8.280 nan 0.000 0.508 322 P HA 0.127 nan 4.420 nan 0.000 0.266 322 P C -0.100 176.876 177.300 -0.540 0.000 1.195 322 P CA -0.249 62.505 63.100 -0.578 0.000 0.768 322 P CB 0.885 32.212 31.700 -0.622 0.000 0.838 323 A N 2.697 125.263 122.820 -0.424 0.000 2.320 323 A HA 0.318 4.638 4.320 -0.001 0.000 0.287 323 A C -0.553 176.862 177.584 -0.283 0.000 1.181 323 A CA -0.285 51.592 52.037 -0.267 0.000 0.831 323 A CB -0.405 18.533 19.000 -0.104 0.000 1.102 323 A HN 0.649 nan 8.150 nan 0.000 0.513 324 H N 1.419 120.546 119.070 0.095 0.000 2.476 324 H HA 0.631 5.187 4.556 -0.001 0.000 0.328 324 H C -0.353 175.112 175.328 0.228 0.000 1.073 324 H CA -0.102 56.101 56.048 0.258 0.000 1.229 324 H CB 1.438 31.394 29.762 0.324 0.000 1.432 324 H HN 0.692 nan 8.280 nan 0.000 0.477 325 M N 2.984 122.818 119.600 0.390 0.000 2.484 325 M HA 0.395 4.874 4.480 -0.001 0.000 0.289 325 M C -1.058 175.396 176.300 0.257 0.000 1.206 325 M CA -0.460 54.996 55.300 0.259 0.000 0.892 325 M CB 2.781 35.500 32.600 0.199 0.000 1.712 325 M HN 0.377 nan 8.290 nan 0.000 0.462 326 I N 1.401 122.053 120.570 0.137 0.000 2.385 326 I HA 0.307 4.476 4.170 -0.001 0.000 0.294 326 I C -0.665 175.395 176.117 -0.095 0.000 0.988 326 I CA -0.115 61.250 61.300 0.107 0.000 1.265 326 I CB 1.114 39.164 38.000 0.083 0.000 1.388 326 I HN 0.590 nan 8.210 nan 0.000 0.480 327 D N 6.646 127.005 120.400 -0.068 0.000 2.346 327 D HA 0.351 4.990 4.640 -0.001 0.000 0.255 327 D C -0.968 175.331 176.300 -0.001 0.000 1.276 327 D CA -0.229 53.721 54.000 -0.083 0.000 0.941 327 D CB 0.793 41.478 40.800 -0.190 0.000 1.199 327 D HN 0.478 nan 8.370 nan 0.000 0.537 328 Q N 0.561 120.327 119.800 -0.058 0.000 2.495 328 Q HA 0.607 4.947 4.340 -0.001 0.000 0.287 328 Q C -1.233 174.572 176.000 -0.325 0.000 1.078 328 Q CA -1.140 54.571 55.803 -0.152 0.000 0.793 328 Q CB 2.398 31.046 28.738 -0.151 0.000 1.459 328 Q HN 0.223 nan 8.270 nan 0.000 0.422 329 S N 0.041 115.509 115.700 -0.387 0.000 2.552 329 S HA 0.435 4.905 4.470 -0.001 0.000 0.314 329 S C -1.734 172.596 174.600 -0.451 0.000 1.099 329 S CA -0.556 57.451 58.200 -0.321 0.000 1.070 329 S CB 0.297 63.454 63.200 -0.071 0.000 0.998 329 S HN 0.573 nan 8.310 nan 0.000 0.474 330 H N 4.098 123.200 119.070 0.054 0.000 2.690 330 H HA 0.411 4.967 4.556 -0.001 0.000 0.280 330 H C 0.532 175.904 175.328 0.073 0.000 1.138 330 H CA -0.786 55.294 56.048 0.053 0.000 1.241 330 H CB 0.608 30.387 29.762 0.028 0.000 1.394 330 H HN 0.485 nan 8.280 nan 0.000 0.489 331 N N 1.829 120.613 118.700 0.140 0.000 2.409 331 N HA -0.053 4.686 4.740 -0.001 0.000 0.174 331 N C 1.032 176.645 175.510 0.173 0.000 1.037 331 N CA 0.711 53.855 53.050 0.157 0.000 0.898 331 N CB 0.828 39.407 38.487 0.154 0.000 1.010 331 N HN 0.493 nan 8.380 nan 0.000 0.445 332 V N -2.319 117.680 119.914 0.141 0.000 3.111 332 V HA 0.447 4.567 4.120 -0.001 0.000 0.343 332 V C 0.075 176.223 176.094 0.089 0.000 1.417 332 V CA -0.226 62.137 62.300 0.105 0.000 1.142 332 V CB -0.206 31.660 31.823 0.073 0.000 1.114 332 V HN 0.163 nan 8.190 nan 0.000 0.520 333 T N -3.821 110.797 114.554 0.107 0.000 2.812 333 T HA 0.460 4.809 4.350 -0.001 0.000 0.294 333 T C -1.206 173.540 174.700 0.076 0.000 1.159 333 T CA -0.327 61.822 62.100 0.081 0.000 1.008 333 T CB 2.063 70.974 68.868 0.071 0.000 1.289 333 T HN 0.160 nan 8.240 nan 0.000 0.514 334 D N 1.272 121.702 120.400 0.050 0.000 2.339 334 D HA 0.254 4.893 4.640 -0.001 0.000 0.256 334 D C -1.538 174.727 176.300 -0.059 0.000 1.214 334 D CA -1.927 52.100 54.000 0.045 0.000 0.877 334 D CB 1.417 42.277 40.800 0.099 0.000 1.111 334 D HN 0.116 nan 8.370 nan 0.000 0.478 335 P HA -0.155 nan 4.420 nan 0.000 0.217 335 P C 1.617 178.683 177.300 -0.389 0.000 1.151 335 P CA 1.075 64.026 63.100 -0.249 0.000 0.849 335 P CB 0.261 31.937 31.700 -0.039 0.000 0.787 336 I N -0.575 119.838 120.570 -0.263 0.000 2.226 336 I HA -0.230 3.939 4.170 -0.001 0.000 0.245 336 I C 2.243 178.080 176.117 -0.466 0.000 1.100 336 I CA 1.534 62.612 61.300 -0.370 0.000 1.374 336 I CB -0.688 37.051 38.000 -0.434 0.000 1.057 336 I HN 0.028 nan 8.210 nan 0.000 0.413 337 E N 0.407 120.341 120.200 -0.443 0.000 2.077 337 E HA -0.165 4.185 4.350 -0.001 0.000 0.193 337 E C 2.344 178.807 176.600 -0.228 0.000 0.989 337 E CA 1.370 57.573 56.400 -0.328 0.000 0.800 337 E CB -0.121 29.483 29.700 -0.160 0.000 0.746 337 E HN 0.331 nan 8.360 nan 0.000 0.452 338 S N 0.997 116.545 115.700 -0.253 0.000 2.356 338 S HA -0.086 4.384 4.470 -0.001 0.000 0.223 338 S C 2.028 176.498 174.600 -0.217 0.000 1.032 338 S CA 0.753 58.827 58.200 -0.211 0.000 1.005 338 S CB -0.142 62.906 63.200 -0.255 0.000 0.867 338 S HN 0.171 nan 8.310 nan 0.000 0.449 339 L N 0.863 121.875 121.223 -0.353 0.000 2.083 339 L HA -0.098 4.242 4.340 -0.001 0.000 0.209 339 L C 2.152 178.938 176.870 -0.140 0.000 1.083 339 L CA 0.969 55.684 54.840 -0.207 0.000 0.752 339 L CB -0.514 41.404 42.059 -0.234 0.000 0.899 339 L HN 0.320 nan 8.230 nan 0.000 0.433 340 I N 0.006 120.468 120.570 -0.179 0.000 2.142 340 I HA -0.309 3.860 4.170 -0.001 0.000 0.240 340 I C 2.107 178.172 176.117 -0.086 0.000 1.078 340 I CA 1.351 62.568 61.300 -0.138 0.000 1.343 340 I CB -0.331 37.562 38.000 -0.180 0.000 1.046 340 I HN 0.338 nan 8.210 nan 0.000 0.405 341 N N 0.330 118.982 118.700 -0.081 0.000 2.309 341 N HA -0.097 4.643 4.740 -0.001 0.000 0.182 341 N C 1.939 177.431 175.510 -0.029 0.000 1.018 341 N CA 0.981 54.004 53.050 -0.046 0.000 0.876 341 N CB -0.163 38.304 38.487 -0.034 0.000 0.972 341 N HN 0.201 nan 8.380 nan 0.000 0.434 342 S N 0.492 116.180 115.700 -0.020 0.000 2.371 342 S HA 0.026 4.496 4.470 -0.001 0.000 0.224 342 S C 2.072 176.665 174.600 -0.011 0.000 1.029 342 S CA 0.904 59.109 58.200 0.008 0.000 0.978 342 S CB -0.223 63.009 63.200 0.053 0.000 0.833 342 S HN 0.471 nan 8.310 nan 0.000 0.466 343 A N 2.272 125.084 122.820 -0.013 0.000 1.902 343 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 343 A C 1.845 179.415 177.584 -0.024 0.000 1.181 343 A CA 1.701 53.737 52.037 -0.002 0.000 0.623 343 A CB -0.887 18.115 19.000 0.004 0.000 0.818 343 A HN 0.618 nan 8.150 nan 0.000 0.443 344 N N -0.599 118.080 118.700 -0.035 0.000 2.084 344 N HA -0.156 4.583 4.740 -0.001 0.000 0.190 344 N C 1.656 177.119 175.510 -0.079 0.000 1.030 344 N CA 1.165 54.187 53.050 -0.046 0.000 0.849 344 N CB -0.142 38.321 38.487 -0.039 0.000 1.012 344 N HN 0.365 nan 8.380 nan 0.000 0.423 345 E N 1.020 121.178 120.200 -0.070 0.000 2.153 345 E HA -0.123 4.227 4.350 -0.001 0.000 0.194 345 E C 2.007 178.512 176.600 -0.157 0.000 0.988 345 E CA 0.690 57.043 56.400 -0.079 0.000 0.811 345 E CB -0.113 29.568 29.700 -0.032 0.000 0.746 345 E HN 0.489 nan 8.360 nan 0.000 0.466 346 I N 0.252 120.699 120.570 -0.204 0.000 2.252 346 I HA -0.220 3.950 4.170 -0.001 0.000 0.245 346 I C 2.552 178.288 176.117 -0.635 0.000 1.102 346 I CA 0.839 61.902 61.300 -0.395 0.000 1.385 346 I CB -0.182 37.614 38.000 -0.339 0.000 1.064 346 I HN -0.028 nan 8.210 nan 0.000 0.414 347 R N 0.261 120.523 120.500 -0.397 0.000 2.115 347 R HA -0.134 4.205 4.340 -0.001 0.000 0.230 347 R C 2.425 178.513 176.300 -0.353 0.000 1.111 347 R CA 0.915 56.770 56.100 -0.407 0.000 0.976 347 R CB -0.244 29.976 30.300 -0.132 0.000 0.870 347 R HN 0.313 nan 8.270 nan 0.000 0.445 348 R N 0.524 120.865 120.500 -0.265 0.000 2.073 348 R HA -0.117 4.222 4.340 -0.001 0.000 0.234 348 R C 2.110 178.285 176.300 -0.208 0.000 1.134 348 R CA 1.627 57.612 56.100 -0.191 0.000 0.952 348 R CB -0.224 30.002 30.300 -0.124 0.000 0.850 348 R HN 0.187 nan 8.270 nan 0.000 0.433 349 A N 0.057 122.722 122.820 -0.259 0.000 1.902 349 A HA -0.219 4.100 4.320 -0.001 0.000 0.217 349 A C 2.012 179.361 177.584 -0.391 0.000 1.181 349 A CA 1.345 53.294 52.037 -0.146 0.000 0.623 349 A CB -0.875 18.081 19.000 -0.073 0.000 0.818 349 A HN 0.625 nan 8.150 nan 0.000 0.443 350 Y N 0.815 120.416 120.300 -1.165 0.000 2.145 350 Y HA -0.114 4.436 4.550 -0.001 0.000 0.286 350 Y C 2.634 178.241 175.900 -0.488 0.000 1.145 350 Y CA 1.233 58.634 58.100 -1.166 0.000 1.148 350 Y CB -0.793 36.655 38.460 -1.686 0.000 0.981 350 Y HN 0.299 nan 8.280 nan 0.000 0.507 351 A N 0.297 122.808 122.820 -0.515 0.000 1.908 351 A HA -0.278 4.041 4.320 -0.001 0.000 0.218 351 A C 2.122 179.558 177.584 -0.246 0.000 1.181 351 A CA 2.111 53.907 52.037 -0.401 0.000 0.627 351 A CB -0.823 18.041 19.000 -0.227 0.000 0.818 351 A HN 0.697 nan 8.150 nan 0.000 0.445 352 Q N -0.766 118.972 119.800 -0.103 0.000 2.119 352 Q HA -0.036 4.304 4.340 -0.001 0.000 0.201 352 Q C 2.365 178.516 176.000 0.252 0.000 0.972 352 Q CA 1.224 57.072 55.803 0.075 0.000 0.847 352 Q CB -0.381 28.442 28.738 0.141 0.000 0.903 352 Q HN 0.689 nan 8.270 nan 0.000 0.433 353 A N 0.878 123.799 122.820 0.168 0.000 1.972 353 A HA -0.130 4.189 4.320 -0.001 0.000 0.219 353 A C 1.996 179.547 177.584 -0.055 0.000 1.169 353 A CA 0.966 53.023 52.037 0.034 0.000 0.635 353 A CB -0.544 18.393 19.000 -0.105 0.000 0.810 353 A HN 0.295 nan 8.150 nan 0.000 0.446 354 L N -0.637 120.463 121.223 -0.205 0.000 2.275 354 L HA -0.079 4.260 4.340 -0.001 0.000 0.215 354 L C 2.070 178.884 176.870 -0.094 0.000 1.119 354 L CA 0.538 55.252 54.840 -0.209 0.000 0.790 354 L CB -0.367 41.472 42.059 -0.367 0.000 0.919 354 L HN 0.379 nan 8.230 nan 0.000 0.443 355 L N -0.807 120.387 121.223 -0.047 0.000 2.418 355 L HA 0.016 4.356 4.340 -0.001 0.000 0.218 355 L C 0.849 177.738 176.870 0.031 0.000 1.125 355 L CA -0.213 54.618 54.840 -0.015 0.000 0.835 355 L CB -0.128 41.920 42.059 -0.019 0.000 0.953 355 L HN -0.036 nan 8.230 nan 0.000 0.454 356 V N 1.424 121.383 119.914 0.075 0.000 2.557 356 V HA -0.138 3.981 4.120 -0.001 0.000 0.301 356 V C 0.503 176.630 176.094 0.055 0.000 1.026 356 V CA 0.237 62.597 62.300 0.100 0.000 1.137 356 V CB 0.469 32.364 31.823 0.120 0.000 0.917 356 V HN 0.161 nan 8.190 nan 0.000 0.484 357 D N 5.656 126.092 120.400 0.060 0.000 2.402 357 D HA 0.081 4.720 4.640 -0.001 0.000 0.235 357 D C 1.344 177.664 176.300 0.033 0.000 1.226 357 D CA -0.297 53.725 54.000 0.037 0.000 0.918 357 D CB 0.526 41.350 40.800 0.041 0.000 1.043 357 D HN 0.355 nan 8.370 nan 0.000 0.506 358 R N 2.920 123.430 120.500 0.017 0.000 2.096 358 R HA -0.124 4.215 4.340 -0.001 0.000 0.235 358 R C 1.780 178.074 176.300 -0.011 0.000 1.127 358 R CA 1.192 57.297 56.100 0.009 0.000 0.968 358 R CB -0.809 29.493 30.300 0.003 0.000 0.861 358 R HN 0.487 nan 8.270 nan 0.000 0.440 359 A N 1.288 124.093 122.820 -0.024 0.000 1.877 359 A HA -0.047 4.273 4.320 -0.001 0.000 0.216 359 A C 2.430 179.954 177.584 -0.099 0.000 1.186 359 A CA 1.820 53.826 52.037 -0.052 0.000 0.620 359 A CB -0.604 18.367 19.000 -0.048 0.000 0.822 359 A HN 0.340 nan 8.150 nan 0.000 0.443 360 A N -0.529 122.232 122.820 -0.099 0.000 1.877 360 A HA -0.024 4.295 4.320 -0.001 0.000 0.216 360 A C 2.140 179.597 177.584 -0.212 0.000 1.186 360 A CA 1.735 53.642 52.037 -0.217 0.000 0.620 360 A CB -0.688 18.271 19.000 -0.068 0.000 0.822 360 A HN 0.690 nan 8.150 nan 0.000 0.443 361 L N 0.061 121.291 121.223 0.013 0.000 2.012 361 L HA -0.140 4.199 4.340 -0.001 0.000 0.210 361 L C 2.619 179.515 176.870 0.043 0.000 1.073 361 L CA 2.681 57.588 54.840 0.111 0.000 0.748 361 L CB -0.842 41.276 42.059 0.097 0.000 0.891 361 L HN 0.375 nan 8.230 nan 0.000 0.431 362 S N -0.684 115.005 115.700 -0.017 0.000 2.370 362 S HA -0.139 4.330 4.470 -0.001 0.000 0.226 362 S C 2.069 176.637 174.600 -0.053 0.000 1.033 362 S CA 1.312 59.496 58.200 -0.026 0.000 1.011 362 S CB -0.905 62.274 63.200 -0.036 0.000 0.852 362 S HN 0.663 nan 8.310 nan 0.000 0.457 363 G N -0.417 108.298 108.800 -0.142 0.000 2.421 363 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.216 363 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.216 363 G C 1.156 175.981 174.900 -0.125 0.000 1.171 363 G CA 0.953 45.938 45.100 -0.193 0.000 0.775 363 G HN 0.595 nan 8.290 nan 0.000 0.543 364 Y N 1.047 121.350 120.300 0.005 0.000 2.293 364 Y HA -0.044 4.505 4.550 -0.001 0.000 0.291 364 Y C 3.089 178.992 175.900 0.005 0.000 1.137 364 Y CA 1.063 59.167 58.100 0.006 0.000 1.202 364 Y CB -0.479 37.988 38.460 0.011 0.000 0.990 364 Y HN 0.310 nan 8.280 nan 0.000 0.537 365 Q N -0.310 119.573 119.800 0.138 0.000 2.083 365 Q HA -0.148 4.191 4.340 -0.001 0.000 0.198 365 Q C 1.980 178.010 176.000 0.050 0.000 0.969 365 Q CA 1.179 57.030 55.803 0.079 0.000 0.838 365 Q CB -0.070 28.698 28.738 0.049 0.000 0.900 365 Q HN 0.369 nan 8.270 nan 0.000 0.436 366 E N 1.008 121.227 120.200 0.031 0.000 2.106 366 E HA -0.138 4.211 4.350 -0.001 0.000 0.192 366 E C 1.140 177.756 176.600 0.027 0.000 0.984 366 E CA 0.928 57.338 56.400 0.017 0.000 0.806 366 E CB -0.056 29.643 29.700 -0.002 0.000 0.750 366 E HN 0.367 nan 8.360 nan 0.000 0.458 367 D N 0.230 120.657 120.400 0.046 0.000 2.349 367 D HA -0.012 4.627 4.640 -0.001 0.000 0.224 367 D C -0.244 176.093 176.300 0.062 0.000 1.029 367 D CA 0.038 54.071 54.000 0.056 0.000 0.879 367 D CB -0.218 40.630 40.800 0.079 0.000 0.906 367 D HN 0.167 nan 8.370 nan 0.000 0.528 368 N N 1.338 120.075 118.700 0.061 0.000 2.735 368 N HA -0.179 4.561 4.740 -0.001 0.000 0.248 368 N C -0.658 174.881 175.510 0.049 0.000 1.083 368 N CA 0.422 53.500 53.050 0.048 0.000 0.703 368 N CB -0.696 37.810 38.487 0.030 0.000 1.005 368 N HN 0.092 nan 8.380 nan 0.000 0.550 369 D N 0.024 120.471 120.400 0.078 0.000 2.564 369 D HA 0.463 5.102 4.640 -0.001 0.000 0.226 369 D C 1.113 177.409 176.300 -0.007 0.000 1.149 369 D CA 0.290 54.315 54.000 0.042 0.000 0.994 369 D CB 0.137 40.997 40.800 0.100 0.000 1.029 369 D HN 0.368 nan 8.370 nan 0.000 0.517 370 A N 3.505 126.321 122.820 -0.006 0.000 1.917 370 A HA -0.197 4.122 4.320 -0.001 0.000 0.219 370 A C 2.100 179.656 177.584 -0.047 0.000 1.182 370 A CA 1.105 53.135 52.037 -0.012 0.000 0.633 370 A CB -0.551 18.447 19.000 -0.004 0.000 0.819 370 A HN 0.606 nan 8.150 nan 0.000 0.448 371 L N -1.344 119.835 121.223 -0.072 0.000 1.994 371 L HA -0.191 4.149 4.340 -0.001 0.000 0.208 371 L C 2.528 179.296 176.870 -0.171 0.000 1.071 371 L CA 1.853 56.636 54.840 -0.095 0.000 0.745 371 L CB -0.225 41.782 42.059 -0.087 0.000 0.892 371 L HN 0.292 nan 8.230 nan 0.000 0.431 372 M N -0.637 118.771 119.600 -0.321 0.000 2.229 372 M HA -0.097 4.382 4.480 -0.001 0.000 0.264 372 M C 2.411 178.405 176.300 -0.509 0.000 1.063 372 M CA 1.548 56.474 55.300 -0.623 0.000 1.114 372 M CB -1.515 30.271 32.600 -1.357 0.000 1.387 372 M HN 0.469 nan 8.290 nan 0.000 0.420 373 A N -0.721 121.951 122.820 -0.248 0.000 1.877 373 A HA -0.154 4.165 4.320 -0.001 0.000 0.216 373 A C 2.397 180.003 177.584 0.036 0.000 1.186 373 A CA 2.347 54.397 52.037 0.022 0.000 0.620 373 A CB -1.132 17.917 19.000 0.081 0.000 0.822 373 A HN 0.430 nan 8.150 nan 0.000 0.443 374 T N -1.078 113.479 114.554 0.007 0.000 2.904 374 T HA -0.103 4.246 4.350 -0.001 0.000 0.267 374 T C 1.903 176.631 174.700 0.048 0.000 1.059 374 T CA 1.744 63.876 62.100 0.054 0.000 1.137 374 T CB -0.207 68.687 68.868 0.042 0.000 0.879 374 T HN 0.591 nan 8.240 nan 0.000 0.467 375 E N 0.463 120.651 120.200 -0.021 0.000 2.150 375 E HA -0.060 4.289 4.350 -0.001 0.000 0.193 375 E C 2.114 178.724 176.600 0.018 0.000 0.985 375 E CA 1.462 57.846 56.400 -0.026 0.000 0.814 375 E CB -0.599 29.051 29.700 -0.083 0.000 0.752 375 E HN 0.391 nan 8.360 nan 0.000 0.466 376 T N 0.649 115.230 114.554 0.045 0.000 2.821 376 T HA -0.092 4.257 4.350 -0.001 0.000 0.267 376 T C 1.486 176.274 174.700 0.148 0.000 1.046 376 T CA 1.019 63.191 62.100 0.120 0.000 1.139 376 T CB -0.196 68.799 68.868 0.212 0.000 0.871 376 T HN 0.071 nan 8.240 nan 0.000 0.454 377 L N 1.004 122.337 121.223 0.183 0.000 2.027 377 L HA 0.030 4.369 4.340 -0.001 0.000 0.206 377 L C 2.378 179.391 176.870 0.239 0.000 1.074 377 L CA 1.635 56.661 54.840 0.309 0.000 0.745 377 L CB -0.510 41.772 42.059 0.372 0.000 0.898 377 L HN -0.007 nan 8.230 nan 0.000 0.433 378 K N -0.335 120.147 120.400 0.137 0.000 2.097 378 K HA -0.111 4.209 4.320 -0.001 0.000 0.206 378 K C 2.169 178.762 176.600 -0.011 0.000 1.049 378 K CA 1.088 57.395 56.287 0.033 0.000 0.933 378 K CB -0.326 32.161 32.500 -0.021 0.000 0.717 378 K HN 0.321 nan 8.250 nan 0.000 0.442 379 R N 0.221 120.727 120.500 0.009 0.000 2.127 379 R HA -0.089 4.250 4.340 -0.001 0.000 0.238 379 R C 2.236 178.518 176.300 -0.030 0.000 1.134 379 R CA 1.259 57.350 56.100 -0.015 0.000 0.975 379 R CB -0.236 30.070 30.300 0.010 0.000 0.865 379 R HN 0.177 nan 8.270 nan 0.000 0.447 380 A N 0.102 122.928 122.820 0.010 0.000 1.861 380 A HA -0.157 4.163 4.320 -0.001 0.000 0.212 380 A C 1.917 179.422 177.584 -0.131 0.000 1.199 380 A CA 0.758 52.800 52.037 0.009 0.000 0.613 380 A CB -0.717 18.390 19.000 0.179 0.000 0.846 380 A HN 0.386 nan 8.150 nan 0.000 0.446 381 Y N 1.005 121.017 120.300 -0.480 0.000 2.207 381 Y HA -0.173 4.376 4.550 -0.001 0.000 0.287 381 Y C 2.340 178.012 175.900 -0.381 0.000 1.156 381 Y CA 1.924 59.584 58.100 -0.733 0.000 1.182 381 Y CB -0.237 37.608 38.460 -1.025 0.000 0.979 381 Y HN 0.233 nan 8.280 nan 0.000 0.521 382 R N -0.335 119.933 120.500 -0.387 0.000 2.237 382 R HA -0.022 4.318 4.340 -0.001 0.000 0.219 382 R C 0.415 176.527 176.300 -0.314 0.000 1.080 382 R CA 0.934 56.805 56.100 -0.381 0.000 0.995 382 R CB -0.576 29.599 30.300 -0.208 0.000 0.875 382 R HN 0.166 nan 8.270 nan 0.000 0.462 383 T N 1.687 116.085 114.554 -0.259 0.000 2.853 383 T HA -0.034 4.315 4.350 -0.001 0.000 0.298 383 T C -0.157 174.415 174.700 -0.215 0.000 0.978 383 T CA -0.049 61.934 62.100 -0.196 0.000 1.152 383 T CB 0.870 69.650 68.868 -0.145 0.000 0.914 383 T HN 0.004 nan 8.240 nan 0.000 0.539 384 D N 3.375 123.669 120.400 -0.177 0.000 2.374 384 D HA 0.100 4.740 4.640 -0.001 0.000 0.240 384 D C 1.105 177.330 176.300 -0.126 0.000 1.229 384 D CA -0.723 53.182 54.000 -0.158 0.000 0.895 384 D CB 0.381 41.104 40.800 -0.129 0.000 1.046 384 D HN 0.336 nan 8.370 nan 0.000 0.498 385 V N 1.648 121.486 119.914 -0.126 0.000 3.620 385 V HA 0.126 4.246 4.120 -0.001 0.000 0.286 385 V C 1.672 177.728 176.094 -0.063 0.000 1.288 385 V CA 0.084 62.325 62.300 -0.098 0.000 1.178 385 V CB -0.062 31.695 31.823 -0.110 0.000 0.986 385 V HN 0.293 nan 8.190 nan 0.000 0.431 386 E N 2.536 122.700 120.200 -0.060 0.000 2.130 386 E HA -0.112 4.238 4.350 -0.001 0.000 0.196 386 E C -0.175 176.429 176.600 0.006 0.000 0.998 386 E CA 2.259 58.638 56.400 -0.034 0.000 0.806 386 E CB -1.411 28.265 29.700 -0.039 0.000 0.738 386 E HN 0.511 nan 8.360 nan 0.000 0.459 387 P HA -0.104 nan 4.420 nan 0.000 0.216 387 P C 1.219 178.646 177.300 0.210 0.000 1.150 387 P CA 1.269 64.437 63.100 0.114 0.000 0.837 387 P CB -0.021 31.745 31.700 0.109 0.000 0.786 388 I N -1.813 118.848 120.570 0.152 0.000 2.252 388 I HA -0.206 3.963 4.170 -0.001 0.000 0.245 388 I C 1.893 178.067 176.117 0.095 0.000 1.102 388 I CA 1.079 62.492 61.300 0.189 0.000 1.385 388 I CB -0.557 37.482 38.000 0.065 0.000 1.064 388 I HN -0.094 nan 8.210 nan 0.000 0.414 389 L N 0.761 122.005 121.223 0.036 0.000 2.017 389 L HA -0.148 4.191 4.340 -0.001 0.000 0.208 389 L C 2.699 179.577 176.870 0.014 0.000 1.073 389 L CA 2.143 56.989 54.840 0.011 0.000 0.745 389 L CB -1.341 40.708 42.059 -0.018 0.000 0.894 389 L HN 0.188 nan 8.230 nan 0.000 0.432 390 A N -0.854 121.975 122.820 0.016 0.000 1.898 390 A HA -0.224 4.096 4.320 -0.001 0.000 0.216 390 A C 2.317 179.889 177.584 -0.020 0.000 1.181 390 A CA 1.668 53.706 52.037 0.001 0.000 0.620 390 A CB -0.521 18.482 19.000 0.005 0.000 0.819 390 A HN 0.396 nan 8.150 nan 0.000 0.442 391 E N 0.370 120.549 120.200 -0.036 0.000 2.110 391 E HA -0.047 4.302 4.350 -0.001 0.000 0.193 391 E C 1.969 178.517 176.600 -0.087 0.000 0.988 391 E CA 1.545 57.861 56.400 -0.141 0.000 0.804 391 E CB -0.475 28.998 29.700 -0.379 0.000 0.745 391 E HN 0.453 nan 8.360 nan 0.000 0.458 392 A N 0.925 123.732 122.820 -0.022 0.000 1.883 392 A HA -0.213 4.107 4.320 -0.001 0.000 0.217 392 A C 2.252 179.842 177.584 0.011 0.000 1.186 392 A CA 1.801 53.842 52.037 0.007 0.000 0.624 392 A CB -0.528 18.493 19.000 0.035 0.000 0.822 392 A HN 0.230 nan 8.150 nan 0.000 0.444 393 R N -1.132 119.375 120.500 0.010 0.000 2.073 393 R HA -0.128 4.211 4.340 -0.001 0.000 0.234 393 R C 2.572 178.873 176.300 0.003 0.000 1.134 393 R CA 1.539 57.648 56.100 0.015 0.000 0.952 393 R CB -0.384 29.922 30.300 0.010 0.000 0.850 393 R HN 0.553 nan 8.270 nan 0.000 0.433 394 R N 1.155 121.644 120.500 -0.019 0.000 2.091 394 R HA -0.139 4.201 4.340 -0.001 0.000 0.238 394 R C 2.082 178.366 176.300 -0.026 0.000 1.136 394 R CA 1.623 57.705 56.100 -0.029 0.000 0.959 394 R CB -0.041 30.225 30.300 -0.056 0.000 0.856 394 R HN 0.176 nan 8.270 nan 0.000 0.437 395 R N -0.668 119.811 120.500 -0.035 0.000 2.235 395 R HA -0.035 4.305 4.340 -0.001 0.000 0.213 395 R C 1.323 177.626 176.300 0.005 0.000 1.059 395 R CA 1.510 57.595 56.100 -0.025 0.000 0.997 395 R CB 0.143 30.421 30.300 -0.037 0.000 0.884 395 R HN 0.356 nan 8.270 nan 0.000 0.462 396 T N -3.948 110.617 114.554 0.019 0.000 3.174 396 T HA 0.314 4.663 4.350 -0.001 0.000 0.269 396 T C 1.069 175.794 174.700 0.042 0.000 1.017 396 T CA 0.197 62.320 62.100 0.039 0.000 0.899 396 T CB 1.198 70.103 68.868 0.063 0.000 1.077 396 T HN 0.293 nan 8.240 nan 0.000 0.552 397 G N 0.092 108.913 108.800 0.036 0.000 2.157 397 G HA2 -0.044 3.916 3.960 -0.001 0.000 0.239 397 G HA3 -0.044 3.916 3.960 -0.001 0.000 0.239 397 G C 0.461 175.392 174.900 0.052 0.000 0.982 397 G CA -0.261 44.871 45.100 0.053 0.000 0.650 397 G HN 1.008 nan 8.290 nan 0.000 0.527 398 G N -0.449 108.371 108.800 0.034 0.000 2.532 398 G HA2 0.824 4.783 3.960 -0.001 0.000 0.291 398 G HA3 0.824 4.783 3.960 -0.001 0.000 0.291 398 G C 0.187 175.098 174.900 0.017 0.000 1.349 398 G CA 0.209 45.325 45.100 0.027 0.000 1.038 398 G HN 1.512 nan 8.290 nan 0.000 0.518 399 A N -1.242 121.586 122.820 0.013 0.000 2.305 399 A HA 0.561 4.881 4.320 -0.001 0.000 0.322 399 A C 1.162 178.747 177.584 0.003 0.000 1.187 399 A CA -0.507 51.535 52.037 0.010 0.000 0.825 399 A CB 1.608 20.618 19.000 0.017 0.000 1.164 399 A HN 0.663 nan 8.150 nan 0.000 0.498 400 V N 1.302 121.214 119.914 -0.002 0.000 2.332 400 V HA -0.117 4.002 4.120 -0.001 0.000 0.248 400 V C 0.833 176.926 176.094 -0.002 0.000 1.055 400 V CA 2.457 64.754 62.300 -0.006 0.000 1.038 400 V CB -0.301 31.516 31.823 -0.010 0.000 0.651 400 V HN 0.894 nan 8.190 nan 0.000 0.450 401 D N -1.530 118.872 120.400 0.003 0.000 2.408 401 D HA 0.242 4.881 4.640 -0.001 0.000 0.261 401 D C -1.974 174.336 176.300 0.016 0.000 1.190 401 D CA -2.057 51.947 54.000 0.007 0.000 0.910 401 D CB 1.947 42.752 40.800 0.008 0.000 1.097 401 D HN 0.054 nan 8.370 nan 0.000 0.522 402 P HA -0.177 nan 4.420 nan 0.000 0.214 402 P C 1.669 178.996 177.300 0.045 0.000 1.163 402 P CA 0.718 63.827 63.100 0.014 0.000 0.889 402 P CB 0.479 32.169 31.700 -0.018 0.000 0.790 403 V N -0.164 119.769 119.914 0.031 0.000 2.407 403 V HA -0.253 3.867 4.120 -0.001 0.000 0.248 403 V C 2.458 178.627 176.094 0.125 0.000 1.055 403 V CA 2.212 64.556 62.300 0.075 0.000 1.049 403 V CB -1.761 30.083 31.823 0.034 0.000 0.662 403 V HN 0.110 nan 8.190 nan 0.000 0.455 404 A N -0.317 122.546 122.820 0.072 0.000 1.902 404 A HA -0.208 4.111 4.320 -0.001 0.000 0.217 404 A C 2.401 180.021 177.584 0.061 0.000 1.181 404 A CA 2.443 54.514 52.037 0.057 0.000 0.623 404 A CB -0.894 18.125 19.000 0.031 0.000 0.818 404 A HN 0.498 nan 8.150 nan 0.000 0.443 405 T N -1.584 113.009 114.554 0.066 0.000 2.777 405 T HA -0.133 4.216 4.350 -0.001 0.000 0.266 405 T C 1.782 176.532 174.700 0.084 0.000 1.040 405 T CA 1.518 63.652 62.100 0.057 0.000 1.141 405 T CB -0.425 68.473 68.868 0.049 0.000 0.868 405 T HN 0.570 nan 8.240 nan 0.000 0.444 406 Y N 2.363 122.659 120.300 -0.006 0.000 2.128 406 Y HA -0.177 4.372 4.550 -0.001 0.000 0.284 406 Y C 2.434 178.355 175.900 0.034 0.000 1.154 406 Y CA 1.373 59.473 58.100 -0.001 0.000 1.149 406 Y CB -0.199 38.249 38.460 -0.020 0.000 0.976 406 Y HN 0.016 nan 8.280 nan 0.000 0.505 407 R N -0.188 120.306 120.500 -0.010 0.000 2.075 407 R HA -0.058 4.282 4.340 -0.001 0.000 0.232 407 R C 2.489 178.734 176.300 -0.091 0.000 1.126 407 R CA 1.008 57.048 56.100 -0.099 0.000 0.963 407 R CB -0.636 29.680 30.300 0.028 0.000 0.858 407 R HN 0.421 nan 8.270 nan 0.000 0.435 408 A N 1.083 123.881 122.820 -0.036 0.000 2.070 408 A HA -0.158 4.162 4.320 -0.001 0.000 0.220 408 A C 2.125 179.686 177.584 -0.039 0.000 1.159 408 A CA 1.793 53.813 52.037 -0.028 0.000 0.656 408 A CB -0.382 18.614 19.000 -0.007 0.000 0.800 408 A HN 0.430 nan 8.150 nan 0.000 0.453 409 S N -1.790 113.874 115.700 -0.059 0.000 2.496 409 S HA 0.329 4.799 4.470 -0.001 0.000 0.224 409 S C 1.517 176.085 174.600 -0.054 0.000 0.996 409 S CA 1.116 59.293 58.200 -0.039 0.000 0.927 409 S CB -0.516 62.678 63.200 -0.010 0.000 0.774 409 S HN 1.894 nan 8.310 nan 0.000 0.524 410 G N 0.641 109.370 108.800 -0.118 0.000 2.179 410 G HA2 -0.396 3.564 3.960 -0.001 0.000 0.257 410 G HA3 -0.396 3.564 3.960 -0.001 0.000 0.257 410 G C 0.231 175.065 174.900 -0.110 0.000 1.010 410 G CA 0.528 45.560 45.100 -0.114 0.000 0.736 410 G HN 0.630 nan 8.290 nan 0.000 0.513 411 Y N 0.785 120.914 120.300 -0.286 0.000 2.114 411 Y HA -0.216 4.333 4.550 -0.001 0.000 0.282 411 Y C 2.785 178.611 175.900 -0.124 0.000 1.165 411 Y CA 2.799 60.785 58.100 -0.191 0.000 1.148 411 Y CB -0.186 38.160 38.460 -0.190 0.000 0.972 411 Y HN 0.341 nan 8.280 nan 0.000 0.504 412 R N 0.899 121.329 120.500 -0.117 0.000 2.083 412 R HA -0.150 4.189 4.340 -0.001 0.000 0.237 412 R C 2.309 178.546 176.300 -0.105 0.000 1.137 412 R CA 1.857 57.931 56.100 -0.043 0.000 0.951 412 R CB -1.277 29.054 30.300 0.053 0.000 0.851 412 R HN 0.417 nan 8.270 nan 0.000 0.434 413 A N 0.873 123.633 122.820 -0.100 0.000 1.933 413 A HA -0.179 4.140 4.320 -0.001 0.000 0.218 413 A C 2.278 179.798 177.584 -0.107 0.000 1.175 413 A CA 1.651 53.641 52.037 -0.080 0.000 0.628 413 A CB -0.676 18.286 19.000 -0.063 0.000 0.814 413 A HN 0.452 nan 8.150 nan 0.000 0.444 414 R N 0.256 120.661 120.500 -0.157 0.000 2.082 414 R HA -0.144 4.195 4.340 -0.001 0.000 0.234 414 R C 2.046 178.225 176.300 -0.201 0.000 1.136 414 R CA 2.527 58.523 56.100 -0.173 0.000 0.935 414 R CB -0.679 29.496 30.300 -0.208 0.000 0.842 414 R HN 0.517 nan 8.270 nan 0.000 0.430 415 V N -1.472 118.250 119.914 -0.321 0.000 2.759 415 V HA 0.052 4.171 4.120 -0.001 0.000 0.256 415 V C 2.318 178.342 176.094 -0.117 0.000 1.080 415 V CA 1.478 63.631 62.300 -0.244 0.000 1.101 415 V CB -0.883 30.742 31.823 -0.330 0.000 0.698 415 V HN 0.402 nan 8.190 nan 0.000 0.477 416 A N 0.657 123.419 122.820 -0.098 0.000 1.969 416 A HA 0.187 4.507 4.320 -0.001 0.000 0.218 416 A C 2.407 179.969 177.584 -0.037 0.000 1.169 416 A CA 1.942 53.952 52.037 -0.045 0.000 0.635 416 A CB -0.733 18.247 19.000 -0.032 0.000 0.810 416 A HN 0.892 nan 8.150 nan 0.000 0.445 417 A N -0.113 122.676 122.820 -0.051 0.000 1.975 417 A HA -0.010 4.309 4.320 -0.001 0.000 0.215 417 A C 1.826 179.392 177.584 -0.031 0.000 1.170 417 A CA 1.201 53.216 52.037 -0.036 0.000 0.656 417 A CB -0.291 18.685 19.000 -0.040 0.000 0.821 417 A HN 0.604 nan 8.150 nan 0.000 0.449 418 E N -0.242 119.932 120.200 -0.042 0.000 2.216 418 E HA -0.012 4.337 4.350 -0.001 0.000 0.192 418 E C 0.314 176.906 176.600 -0.013 0.000 0.988 418 E CA 0.273 56.656 56.400 -0.029 0.000 0.834 418 E CB 0.077 29.753 29.700 -0.038 0.000 0.772 418 E HN 0.473 nan 8.360 nan 0.000 0.479 419 R N 1.299 121.790 120.500 -0.014 0.000 2.604 419 R HA 0.329 4.668 4.340 -0.001 0.000 0.287 419 R C -2.404 173.899 176.300 0.006 0.000 0.970 419 R CA -2.047 54.055 56.100 0.003 0.000 0.946 419 R CB 0.810 31.115 30.300 0.008 0.000 1.127 419 R HN -0.112 nan 8.270 nan 0.000 0.473 420 P HA 0.031 nan 4.420 nan 0.000 0.278 420 P C -0.938 176.372 177.300 0.016 0.000 1.270 420 P CA -0.059 63.050 63.100 0.014 0.000 0.800 420 P CB 0.515 32.225 31.700 0.018 0.000 1.142 421 A N 0.000 122.831 122.820 0.018 0.000 2.254 421 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 421 A CA 0.000 52.050 52.037 0.022 0.000 0.836 421 A CB 0.000 19.012 19.000 0.020 0.000 0.831 421 A HN 0.000 nan 8.150 nan 0.000 0.486