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 1hgi_1_E DATA FIRST_RESID 1 DATA SEQUENCE QDLPGNDNST ATLCLGHHAV PNGTLVKTIT DDQIEVTNAT ELVQSSSTGK DATA SEQUENCE IcNNPHRILD GIDcTLIDAL LGDPHcDVFQ NETWDLFVER SKAFSNcYPY DATA SEQUENCE DVPDYASLRS LVASSGTLEF ITEGFTWTGV TQNGGSNAcK RGPGSGFFSR DATA SEQUENCE LNWLTKSGST YPVLNVTMPN NDNFDKLYIW GIHHPSTNQE QTSLYVQASG DATA SEQUENCE RVTVSTRRSQ QTIIPNIGSR PWVRGLSSRI SIYWTIVKPG DVLVINSNGN DATA SEQUENCE LIAPRGYFKM RTGKSSIMRS DAPIDTcISE cITPNGSIPN DKPFQNVNKI DATA SEQUENCE TYGAcPKYVK QNTLKLATGM RNVPEKQT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.000 176.000 0.000 0.000 1.003 1 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 1 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 2 D N 1.017 121.417 120.400 0.000 0.000 2.424 2 D HA 0.175 nan 4.640 nan 0.000 0.244 2 D C -1.350 174.950 176.300 0.000 0.000 1.134 2 D CA 0.685 54.685 54.000 0.000 0.000 0.881 2 D CB 0.666 41.466 40.800 0.000 0.000 1.191 2 D HN -0.102 8.269 8.370 0.000 0.000 0.445 3 L N 5.325 126.549 121.223 0.000 0.000 2.294 3 L HA 0.318 nan 4.340 nan 0.000 0.283 3 L C -1.236 175.634 176.870 0.000 0.000 1.015 3 L CA -1.228 53.612 54.840 0.000 0.000 0.831 3 L CB 1.428 43.487 42.059 0.000 0.000 1.217 3 L HN 0.321 8.551 8.230 0.000 0.000 0.420 4 P HA -0.115 nan 4.420 nan 0.000 0.218 4 P C 1.343 178.643 177.300 0.000 0.000 1.148 4 P CA 0.688 63.788 63.100 0.000 0.000 0.822 4 P CB 0.484 32.184 31.700 0.000 0.000 0.784 5 G N -1.944 106.856 108.800 0.000 0.000 4.825 5 G HA2 -0.339 nan 3.960 nan 0.000 0.224 5 G HA3 -0.339 nan 3.960 nan 0.000 0.224 5 G C 0.480 175.381 174.900 0.000 0.000 1.356 5 G CA 0.746 45.846 45.100 0.000 0.000 0.966 5 G HN 0.049 8.314 8.290 0.000 0.026 0.690 6 N N 1.283 119.983 118.700 0.000 0.000 2.271 6 N HA 0.030 nan 4.740 nan 0.000 0.267 6 N C -0.740 174.770 175.510 0.000 0.000 0.987 6 N CA -0.281 52.769 53.050 0.000 0.000 0.824 6 N CB 1.553 40.040 38.487 0.000 0.000 1.775 6 N HN 0.288 8.611 8.380 0.000 0.058 0.728 7 D N 1.991 122.391 120.400 0.000 0.000 2.382 7 D HA 0.094 nan 4.640 nan 0.000 0.245 7 D C -1.248 175.052 176.300 0.000 0.000 1.120 7 D CA 1.049 55.049 54.000 0.000 0.000 0.890 7 D CB 0.714 41.514 40.800 0.000 0.000 1.201 7 D HN -0.067 8.303 8.370 0.000 0.000 0.433 8 N N 2.340 121.041 118.700 0.000 0.000 2.576 8 N HA 0.124 nan 4.740 nan 0.000 0.269 8 N C -1.170 174.340 175.510 0.000 0.000 1.058 8 N CA -0.113 52.937 53.050 0.000 0.000 0.860 8 N CB 0.707 39.194 38.487 0.000 0.000 1.249 8 N HN 0.060 8.440 8.380 0.000 0.000 0.525 9 S N 0.948 116.648 115.700 0.000 0.000 2.672 9 S HA 0.400 nan 4.470 nan 0.000 0.271 9 S C -1.278 173.322 174.600 0.000 0.000 1.171 9 S CA -0.390 57.810 58.200 0.000 0.000 0.817 9 S CB 1.144 64.344 63.200 0.000 0.000 1.150 9 S HN 0.101 8.411 8.310 0.000 0.000 0.478 10 T N -2.783 111.771 114.554 0.000 0.000 2.888 10 T HA 0.904 nan 4.350 nan 0.000 0.288 10 T C -1.428 173.272 174.700 0.000 0.000 1.063 10 T CA -0.999 61.101 62.100 0.001 0.000 1.010 10 T CB 2.114 70.983 68.868 0.001 0.000 1.214 10 T HN 0.633 8.873 8.240 0.000 0.000 0.533 11 A N -0.662 122.158 122.820 0.001 0.000 2.532 11 A HA 0.421 nan 4.320 nan 0.000 0.290 11 A C -1.140 176.444 177.584 0.001 0.000 1.143 11 A CA -0.345 51.693 52.037 0.000 0.000 0.728 11 A CB 1.550 20.550 19.000 0.001 0.000 1.317 11 A HN -0.054 8.096 8.150 0.001 0.000 0.414 12 T N 1.340 115.895 114.554 0.000 0.000 2.848 12 T HA 0.276 nan 4.350 nan 0.000 0.285 12 T C -1.434 173.266 174.700 0.000 0.000 0.995 12 T CA 0.375 62.475 62.100 0.000 0.000 0.970 12 T CB 0.592 69.460 68.868 -0.000 0.000 0.976 12 T HN -0.093 8.147 8.240 0.000 0.000 0.441 13 L N 4.741 125.965 121.223 0.001 0.000 2.385 13 L HA 0.405 nan 4.340 nan 0.000 0.273 13 L C -1.219 175.652 176.870 0.002 0.000 0.990 13 L CA -0.234 54.607 54.840 0.001 0.000 0.821 13 L CB 1.461 43.521 42.059 0.002 0.000 1.279 13 L HN 0.098 8.329 8.230 0.002 0.000 0.412 14 C N 4.913 124.213 119.300 0.001 0.000 2.482 14 C HA 0.399 nan 4.460 nan 0.000 0.317 14 C C -0.689 174.303 174.990 0.003 0.000 1.197 14 C CA -1.007 58.012 59.018 0.002 0.000 1.432 14 C CB 1.275 29.013 27.740 -0.003 0.000 2.062 14 C HN 0.138 8.368 8.230 0.000 0.000 0.471 15 L N 2.915 124.144 121.223 0.009 0.000 2.379 15 L HA 0.310 nan 4.340 nan 0.000 0.269 15 L C 0.400 177.282 176.870 0.020 0.000 1.084 15 L CA 0.274 55.124 54.840 0.016 0.000 0.802 15 L CB 0.910 42.983 42.059 0.023 0.000 1.175 15 L HN 0.390 8.626 8.230 0.011 0.000 0.448 16 G N -0.035 108.780 108.800 0.025 0.000 2.619 16 G HA2 0.108 nan 3.960 nan 0.000 0.305 16 G HA3 0.108 nan 3.960 nan 0.000 0.305 16 G C -2.162 172.774 174.900 0.060 0.000 1.330 16 G CA -0.177 44.924 45.100 0.002 0.000 0.789 16 G HN 0.139 8.445 8.290 0.028 0.000 0.487 17 H N -2.512 116.579 119.070 0.036 0.000 2.985 17 H HA 0.409 nan 4.556 nan 0.000 0.360 17 H C -1.290 174.116 175.328 0.130 0.000 1.221 17 H CA -0.793 55.287 56.048 0.052 0.000 1.121 17 H CB 0.823 30.619 29.762 0.056 0.000 1.854 17 H HN 0.417 8.444 8.280 -0.421 0.000 0.551 18 H N 0.771 119.913 119.070 0.120 0.000 2.654 18 H HA 0.112 nan 4.556 nan 0.000 0.376 18 H C -1.648 173.739 175.328 0.098 0.000 1.503 18 H CA -0.639 55.443 56.048 0.057 0.000 1.464 18 H CB 0.608 30.404 29.762 0.055 0.000 1.565 18 H HN 0.356 8.808 8.280 0.286 0.000 0.614 19 A N -2.406 120.373 122.820 -0.068 0.000 2.605 19 A HA 0.197 nan 4.320 nan 0.000 0.294 19 A C -2.254 175.219 177.584 -0.186 0.000 1.062 19 A CA -0.509 51.455 52.037 -0.121 0.000 0.682 19 A CB 2.470 21.451 19.000 -0.032 0.000 1.278 19 A HN -0.024 8.085 8.150 -0.068 0.000 0.410 20 V N -3.990 115.828 119.914 -0.159 0.000 2.960 20 V HA 0.596 nan 4.120 nan 0.000 0.315 20 V C -1.903 174.152 176.094 -0.064 0.000 1.087 20 V CA -3.486 58.742 62.300 -0.119 0.000 0.982 20 V CB 1.294 33.039 31.823 -0.129 0.000 1.039 20 V HN 0.538 9.058 8.190 -0.122 -0.403 0.437 21 P HA -0.041 nan 4.420 nan 0.000 0.218 21 P C -0.755 176.530 177.300 -0.024 0.000 1.152 21 P CA 1.795 64.878 63.100 -0.028 0.000 0.826 21 P CB 0.433 32.120 31.700 -0.022 0.000 0.790 22 N N -0.728 117.956 118.700 -0.026 0.000 2.060 22 N HA -0.103 nan 4.740 nan 0.000 0.216 22 N C 0.256 175.753 175.510 -0.021 0.000 1.047 22 N CA 0.318 53.357 53.050 -0.020 0.000 1.062 22 N CB 0.060 38.537 38.487 -0.017 0.000 1.341 22 N HN -0.414 7.911 8.380 -0.033 0.035 0.550 23 G N 0.597 109.384 108.800 -0.022 0.000 2.712 23 G HA2 -0.235 nan 3.960 nan 0.000 0.686 23 G HA3 -0.235 nan 3.960 nan 0.000 0.686 23 G C -1.433 173.461 174.900 -0.009 0.000 1.181 23 G CA -0.404 44.684 45.100 -0.019 0.000 0.762 23 G HN -0.099 8.179 8.290 -0.021 0.000 0.641 24 T N 2.301 116.852 114.554 -0.005 0.000 2.893 24 T HA 0.376 nan 4.350 nan 0.000 0.291 24 T C -0.753 173.947 174.700 0.000 0.000 1.028 24 T CA -0.883 61.217 62.100 -0.001 0.000 0.995 24 T CB 2.906 71.775 68.868 0.002 0.000 1.051 24 T HN 0.391 8.629 8.240 -0.005 0.000 0.470 25 L N 4.755 125.978 121.223 0.000 0.000 2.305 25 L HA 0.764 nan 4.340 nan 0.000 0.281 25 L C -0.795 176.076 176.870 0.001 0.000 1.085 25 L CA -0.094 54.746 54.840 0.000 0.000 0.813 25 L CB 0.814 42.873 42.059 -0.001 0.000 1.157 25 L HN 0.263 8.493 8.230 0.000 0.000 0.436 26 V N -2.902 117.013 119.914 0.001 0.000 3.001 26 V HA 0.655 nan 4.120 nan 0.000 0.314 26 V C -1.619 174.474 176.094 -0.001 0.000 1.099 26 V CA -3.737 58.564 62.300 0.002 0.000 0.989 26 V CB 2.998 34.824 31.823 0.005 0.000 1.040 26 V HN 0.780 8.971 8.190 0.001 0.000 0.434 27 K N 1.110 121.508 120.400 -0.003 0.000 2.098 27 K HA 0.642 nan 4.320 nan 0.000 0.257 27 K C -0.283 176.314 176.600 -0.004 0.000 0.999 27 K CA -0.008 56.275 56.287 -0.006 0.000 0.924 27 K CB 1.311 33.804 32.500 -0.012 0.000 1.028 27 K HN 0.352 8.601 8.250 -0.003 0.000 0.466 28 T N 0.519 115.070 114.554 -0.005 0.000 2.681 28 T HA 0.302 nan 4.350 nan 0.000 0.296 28 T C -0.367 174.330 174.700 -0.006 0.000 1.157 28 T CA -0.843 61.254 62.100 -0.004 0.000 1.025 28 T CB 1.958 70.825 68.868 -0.003 0.000 1.441 28 T HN 0.171 8.407 8.240 -0.007 0.000 0.504 29 I N 1.048 121.615 120.570 -0.004 0.000 2.233 29 I HA -0.048 nan 4.170 nan 0.000 0.243 29 I C 1.498 177.612 176.117 -0.005 0.000 1.093 29 I CA 2.027 63.324 61.300 -0.005 0.000 1.380 29 I CB -0.682 37.316 38.000 -0.004 0.000 1.067 29 I HN 0.252 8.460 8.210 -0.003 0.000 0.413 30 T N -4.915 109.636 114.554 -0.004 0.000 3.067 30 T HA 0.055 nan 4.350 nan 0.000 0.257 30 T C -0.478 174.220 174.700 -0.004 0.000 1.105 30 T CA 0.751 62.849 62.100 -0.004 0.000 1.104 30 T CB 0.066 68.932 68.868 -0.003 0.000 0.925 30 T HN -0.113 8.124 8.240 -0.004 0.000 0.498 31 D N 0.016 120.414 120.400 -0.004 0.000 2.477 31 D HA 0.237 nan 4.640 nan 0.000 0.234 31 D C -0.933 175.364 176.300 -0.005 0.000 1.048 31 D CA -1.136 52.862 54.000 -0.004 0.000 0.959 31 D CB 3.001 43.799 40.800 -0.003 0.000 1.408 31 D HN -0.536 7.832 8.370 -0.004 0.000 0.496 32 D N -2.348 118.048 120.400 -0.006 0.000 2.500 32 D HA 0.088 nan 4.640 nan 0.000 0.217 32 D C -0.867 175.429 176.300 -0.006 0.000 1.159 32 D CA 0.106 54.102 54.000 -0.007 0.000 0.828 32 D CB 1.233 42.028 40.800 -0.009 0.000 1.039 32 D HN 0.082 8.449 8.370 -0.005 0.000 0.512 33 Q N -0.564 119.233 119.800 -0.004 0.000 2.337 33 Q HA 0.355 nan 4.340 nan 0.000 0.260 33 Q C -1.948 174.051 176.000 -0.002 0.000 0.982 33 Q CA -0.738 55.063 55.803 -0.003 0.000 0.734 33 Q CB 3.337 32.073 28.738 -0.003 0.000 1.272 33 Q HN -0.364 7.904 8.270 -0.004 0.000 0.461 34 I N 2.850 123.419 120.570 -0.001 0.000 2.582 34 I HA 0.282 nan 4.170 nan 0.000 0.292 34 I C -2.641 173.477 176.117 0.001 0.000 1.066 34 I CA -1.658 59.642 61.300 0.000 0.000 1.053 34 I CB 4.144 42.144 38.000 0.000 0.000 1.241 34 I HN 0.645 8.855 8.210 -0.001 0.000 0.421 35 E N 7.395 127.596 120.200 0.002 0.000 2.200 35 E HA 0.607 nan 4.350 nan 0.000 0.283 35 E C -1.204 175.399 176.600 0.003 0.000 1.015 35 E CA -0.909 55.492 56.400 0.002 0.000 0.819 35 E CB 1.707 31.408 29.700 0.001 0.000 1.081 35 E HN 0.115 8.477 8.360 0.003 0.000 0.397 36 V N 1.180 121.096 119.914 0.003 0.000 2.994 36 V HA 0.772 nan 4.120 nan 0.000 0.318 36 V C 0.173 176.267 176.094 0.001 0.000 1.085 36 V CA -3.040 59.264 62.300 0.007 0.000 0.998 36 V CB 2.099 33.928 31.823 0.011 0.000 1.063 36 V HN 0.750 8.837 8.190 0.002 0.105 0.447 37 T N 3.624 118.180 114.554 0.003 0.000 2.759 37 T HA -0.253 nan 4.350 nan 0.000 0.269 37 T C -0.208 174.488 174.700 -0.007 0.000 1.042 37 T CA 4.514 66.599 62.100 -0.025 0.000 1.140 37 T CB 0.043 68.907 68.868 -0.006 0.000 0.864 37 T HN 0.752 9.004 8.240 0.020 0.000 0.455 38 N N -2.731 115.979 118.700 0.016 0.000 2.745 38 N HA 0.091 nan 4.740 nan 0.000 0.256 38 N C -2.536 172.986 175.510 0.019 0.000 1.268 38 N CA -0.200 52.861 53.050 0.018 0.000 0.887 38 N CB 2.989 41.495 38.487 0.032 0.000 1.575 38 N HN -0.459 7.910 8.380 0.023 0.025 0.496 39 A N -0.138 122.692 122.820 0.016 0.000 2.583 39 A HA 0.618 nan 4.320 nan 0.000 0.289 39 A C -2.272 175.323 177.584 0.017 0.000 1.151 39 A CA -0.510 51.537 52.037 0.017 0.000 0.695 39 A CB 3.313 22.322 19.000 0.014 0.000 1.290 39 A HN -0.002 8.157 8.150 0.015 0.000 0.419 40 T N -1.208 113.357 114.554 0.019 0.000 2.909 40 T HA 0.290 nan 4.350 nan 0.000 0.299 40 T C -2.793 171.922 174.700 0.025 0.000 1.073 40 T CA -0.950 61.161 62.100 0.019 0.000 0.999 40 T CB 2.194 71.072 68.868 0.017 0.000 1.098 40 T HN 0.464 8.614 8.240 0.021 0.104 0.477 41 E N 5.585 125.800 120.200 0.025 0.000 2.259 41 E HA 0.403 nan 4.350 nan 0.000 0.281 41 E C -0.914 175.712 176.600 0.044 0.000 1.027 41 E CA -0.623 55.796 56.400 0.033 0.000 0.838 41 E CB 0.517 30.233 29.700 0.026 0.000 1.066 41 E HN 0.265 8.637 8.360 0.020 0.000 0.401 42 L N 4.467 125.736 121.223 0.076 0.000 2.664 42 L HA 0.260 nan 4.340 nan 0.000 0.233 42 L C -1.055 175.909 176.870 0.156 0.000 1.113 42 L CA -0.013 54.894 54.840 0.111 0.000 0.896 42 L CB 1.177 43.356 42.059 0.199 0.000 1.163 42 L HN 0.603 8.880 8.230 0.078 0.000 0.497 43 V N -0.540 119.446 119.914 0.120 0.000 2.350 43 V HA 0.132 nan 4.120 nan 0.000 0.276 43 V C -1.266 174.865 176.094 0.061 0.000 1.028 43 V CA -1.659 60.707 62.300 0.110 0.000 0.860 43 V CB -0.329 31.527 31.823 0.056 0.000 0.990 43 V HN -0.464 8.084 8.190 0.083 -0.308 0.453 44 Q N 8.219 128.054 119.800 0.058 0.000 2.286 44 Q HA 0.037 nan 4.340 nan 0.000 0.267 44 Q C -0.209 175.818 176.000 0.045 0.000 1.028 44 Q CA -0.365 55.465 55.803 0.044 0.000 0.901 44 Q CB 0.677 29.440 28.738 0.042 0.000 1.183 44 Q HN 0.638 8.849 8.270 0.072 0.102 0.392 45 S N 4.742 120.465 115.700 0.038 0.000 2.846 45 S HA 0.164 nan 4.470 nan 0.000 0.249 45 S C -1.121 173.503 174.600 0.040 0.000 1.028 45 S CA -0.755 57.468 58.200 0.038 0.000 1.043 45 S CB 0.462 63.677 63.200 0.026 0.000 0.990 45 S HN 0.267 8.597 8.310 0.033 0.000 0.564 46 S N 0.079 115.803 115.700 0.040 0.000 2.540 46 S HA 0.244 nan 4.470 nan 0.000 0.275 46 S C -1.337 173.286 174.600 0.039 0.000 1.123 46 S CA -0.666 57.556 58.200 0.037 0.000 0.907 46 S CB 2.211 65.428 63.200 0.029 0.000 1.081 46 S HN -0.706 7.627 8.310 0.038 0.000 0.476 47 S N 2.515 118.238 115.700 0.038 0.000 2.690 47 S HA 0.405 nan 4.470 nan 0.000 0.291 47 S C 1.143 175.762 174.600 0.031 0.000 1.138 47 S CA -1.442 56.781 58.200 0.038 0.000 1.013 47 S CB 1.576 64.800 63.200 0.040 0.000 1.053 47 S HN -0.008 8.323 8.310 0.036 0.000 0.539 48 T N -0.181 114.391 114.554 0.030 0.000 2.995 48 T HA 0.064 nan 4.350 nan 0.000 0.269 48 T C 1.410 176.123 174.700 0.023 0.000 1.091 48 T CA 0.281 62.396 62.100 0.025 0.000 1.128 48 T CB 0.341 69.225 68.868 0.026 0.000 0.891 48 T HN 0.198 8.458 8.240 0.034 0.000 0.492 49 G N 2.215 111.030 108.800 0.024 0.000 2.176 49 G HA2 -0.403 nan 3.960 nan 0.000 0.253 49 G HA3 -0.403 nan 3.960 nan 0.000 0.253 49 G C -1.314 173.597 174.900 0.019 0.000 0.979 49 G CA -0.150 44.963 45.100 0.021 0.000 0.641 49 G HN -0.114 8.161 8.290 0.028 0.032 0.530 50 K N -0.631 119.782 120.400 0.021 0.000 2.422 50 K HA 0.335 nan 4.320 nan 0.000 0.251 50 K C -1.340 175.274 176.600 0.024 0.000 0.933 50 K CA -1.515 54.783 56.287 0.018 0.000 0.798 50 K CB 3.459 35.969 32.500 0.017 0.000 1.238 50 K HN -0.479 7.728 8.250 0.024 0.058 0.428 51 I N 3.772 124.354 120.570 0.020 0.000 2.308 51 I HA 0.046 nan 4.170 nan 0.000 0.293 51 I C -0.708 175.429 176.117 0.032 0.000 1.078 51 I CA -0.676 60.641 61.300 0.027 0.000 1.292 51 I CB 0.063 38.071 38.000 0.012 0.000 1.423 51 I HN 0.700 8.812 8.210 0.013 0.106 0.493 52 c N 9.458 128.085 118.600 0.045 0.000 2.642 52 c HA -0.162 nan 4.570 nan 0.000 0.420 52 c C 0.463 174.583 174.090 0.050 0.000 1.349 52 c CA 0.746 57.101 56.329 0.043 0.000 1.821 52 c CB -1.121 41.417 42.510 0.046 0.000 2.637 52 c HN 0.177 8.440 8.230 0.054 0.000 0.605 53 N N 3.035 121.756 118.700 0.035 0.000 2.362 53 N HA -0.222 nan 4.740 nan 0.000 0.211 53 N C -0.764 174.768 175.510 0.037 0.000 1.170 53 N CA -0.227 52.844 53.050 0.036 0.000 0.828 53 N CB 0.176 38.676 38.487 0.021 0.000 1.034 53 N HN 0.567 8.963 8.380 0.026 0.000 0.475 54 N N -1.584 117.137 118.700 0.034 0.000 2.446 54 N HA 0.272 nan 4.740 nan 0.000 0.272 54 N C -2.353 173.140 175.510 -0.029 0.000 1.127 54 N CA -1.511 51.539 53.050 0.001 0.000 0.896 54 N CB 3.431 41.916 38.487 -0.004 0.000 1.658 54 N HN -0.868 7.434 8.380 0.046 0.105 0.483 55 P HA -0.017 nan 4.420 nan 0.000 0.241 55 P C -0.887 176.289 177.300 -0.206 0.000 1.191 55 P CA 0.934 63.917 63.100 -0.194 0.000 0.771 55 P CB 0.278 31.825 31.700 -0.255 0.000 0.929 56 H N -1.865 117.258 119.070 0.088 0.000 2.495 56 H HA 0.182 nan 4.556 nan 0.000 0.350 56 H C -0.886 174.483 175.328 0.067 0.000 1.202 56 H CA -1.079 55.035 56.048 0.110 0.000 1.322 56 H CB 1.508 31.385 29.762 0.191 0.000 1.544 56 H HN -0.173 8.038 8.280 -0.027 0.053 0.565 57 R N 2.158 122.773 120.500 0.192 0.000 2.308 57 R HA 0.090 nan 4.340 nan 0.000 0.325 57 R C -0.794 175.577 176.300 0.117 0.000 1.161 57 R CA -0.716 55.460 56.100 0.125 0.000 1.022 57 R CB -0.403 29.965 30.300 0.114 0.000 1.091 57 R HN 0.174 8.947 8.270 0.228 -0.367 0.497 58 I N 6.238 126.851 120.570 0.073 0.000 2.416 58 I HA 0.028 nan 4.170 nan 0.000 0.288 58 I C -1.097 175.023 176.117 0.005 0.000 1.051 58 I CA 0.308 61.620 61.300 0.020 0.000 1.375 58 I CB 0.732 38.733 38.000 0.001 0.000 1.407 58 I HN 0.019 8.270 8.210 0.068 0.000 0.516 59 L N 9.896 131.092 121.223 -0.045 0.000 2.265 59 L HA 0.307 nan 4.340 nan 0.000 0.289 59 L C -2.243 174.416 176.870 -0.352 0.000 1.033 59 L CA -1.444 53.322 54.840 -0.123 0.000 0.814 59 L CB 2.562 44.579 42.059 -0.072 0.000 1.203 59 L HN 0.722 8.916 8.230 -0.062 0.000 0.423 60 D N 6.313 126.585 120.400 -0.212 0.000 2.277 60 D HA 0.214 nan 4.640 nan 0.000 0.249 60 D C 0.493 176.635 176.300 -0.263 0.000 1.134 60 D CA -0.719 53.143 54.000 -0.231 0.000 0.863 60 D CB 1.522 42.267 40.800 -0.092 0.000 1.143 60 D HN 0.281 8.592 8.370 -0.099 0.000 0.458 61 G N 4.019 112.529 108.800 -0.483 0.000 2.598 61 G HA2 -0.108 nan 3.960 nan 0.000 0.215 61 G HA3 -0.108 nan 3.960 nan 0.000 0.215 61 G C 0.444 175.311 174.900 -0.055 0.000 1.131 61 G CA 0.138 44.931 45.100 -0.512 0.000 0.785 61 G HN 0.375 8.388 8.290 -0.461 0.000 0.539 62 I N -0.281 120.303 120.570 0.023 0.000 4.907 62 I HA -0.676 nan 4.170 nan 0.000 0.038 62 I C -1.242 174.933 176.117 0.097 0.000 0.635 62 I CA 1.922 63.276 61.300 0.090 0.000 0.208 62 I CB -2.086 36.010 38.000 0.161 0.000 0.321 62 I HN 0.186 8.658 8.210 -0.042 -0.287 0.150 63 D N 0.933 121.428 120.400 0.159 0.000 2.587 63 D HA 0.079 nan 4.640 nan 0.000 0.233 63 D C -0.762 175.575 176.300 0.062 0.000 1.213 63 D CA -1.236 52.866 54.000 0.170 0.000 0.827 63 D CB -0.927 40.080 40.800 0.345 0.000 1.006 63 D HN -0.063 8.430 8.370 0.205 0.000 0.490 64 c N -0.419 118.159 118.600 -0.035 0.000 2.417 64 c HA 0.493 nan 4.570 nan 0.000 0.324 64 c C -0.291 173.713 174.090 -0.143 0.000 1.240 64 c CA -0.724 55.491 56.329 -0.189 0.000 1.632 64 c CB 2.109 44.402 42.510 -0.361 0.000 2.241 64 c HN -0.213 7.810 8.230 -0.017 0.197 0.499 65 T N 0.351 114.833 114.554 -0.120 0.000 2.899 65 T HA 0.319 nan 4.350 nan 0.000 0.284 65 T C 0.829 175.360 174.700 -0.283 0.000 1.004 65 T CA -1.513 60.524 62.100 -0.105 0.000 1.043 65 T CB 1.567 70.415 68.868 -0.033 0.000 1.013 65 T HN 0.345 8.516 8.240 -0.116 0.000 0.518 66 L N 1.734 122.621 121.223 -0.561 0.000 2.042 66 L HA -0.234 nan 4.340 nan 0.000 0.210 66 L C 1.041 177.562 176.870 -0.582 0.000 1.076 66 L CA 3.273 57.521 54.840 -0.987 0.000 0.749 66 L CB 0.040 41.280 42.059 -1.366 0.000 0.893 66 L HN 0.245 8.498 8.230 -0.486 -0.314 0.432 67 I N -2.033 118.284 120.570 -0.423 0.000 2.286 67 I HA -0.515 nan 4.170 nan 0.000 0.248 67 I C 2.011 177.965 176.117 -0.270 0.000 1.115 67 I CA 2.983 64.063 61.300 -0.368 0.000 1.392 67 I CB -1.621 36.179 38.000 -0.332 0.000 1.065 67 I HN -0.081 7.914 8.210 -0.359 0.000 0.418 68 D N 0.023 120.327 120.400 -0.160 0.000 2.144 68 D HA -0.229 nan 4.640 nan 0.000 0.200 68 D C 2.283 178.486 176.300 -0.161 0.000 0.978 68 D CA 3.707 57.638 54.000 -0.115 0.000 0.833 68 D CB -0.327 40.436 40.800 -0.060 0.000 0.961 68 D HN -0.570 7.729 8.370 -0.119 0.000 0.470 69 A N -0.171 122.510 122.820 -0.232 0.000 1.940 69 A HA -0.217 nan 4.320 nan 0.000 0.219 69 A C 1.529 179.052 177.584 -0.102 0.000 1.176 69 A CA 2.961 54.897 52.037 -0.169 0.000 0.631 69 A CB -0.460 18.349 19.000 -0.318 0.000 0.814 69 A HN -0.246 7.730 8.150 -0.290 0.000 0.446 70 L N -2.055 119.038 121.223 -0.217 0.000 2.023 70 L HA -0.200 nan 4.340 nan 0.000 0.205 70 L C 1.410 178.189 176.870 -0.152 0.000 1.073 70 L CA 2.868 57.559 54.840 -0.248 0.000 0.745 70 L CB 0.082 41.858 42.059 -0.471 0.000 0.900 70 L HN -0.388 7.553 8.230 -0.303 0.107 0.435 71 L N -4.603 116.479 121.223 -0.235 0.000 2.083 71 L HA -0.308 nan 4.340 nan 0.000 0.209 71 L C 0.890 177.754 176.870 -0.010 0.000 1.083 71 L CA 2.065 56.758 54.840 -0.246 0.000 0.752 71 L CB 0.550 42.242 42.059 -0.611 0.000 0.899 71 L HN 0.043 8.096 8.230 -0.295 0.000 0.433 72 G N -5.838 102.989 108.800 0.045 0.000 2.427 72 G HA2 -0.417 nan 3.960 nan 0.000 0.193 72 G HA3 -0.417 nan 3.960 nan 0.000 0.193 72 G C -1.350 173.604 174.900 0.090 0.000 1.086 72 G CA -0.807 44.335 45.100 0.070 0.000 0.818 72 G HN 0.031 8.298 8.290 -0.015 0.014 0.490 73 D N 2.088 122.532 120.400 0.075 0.000 2.493 73 D HA 0.077 nan 4.640 nan 0.000 0.240 73 D C -0.206 176.064 176.300 -0.051 0.000 1.142 73 D CA -1.145 52.836 54.000 -0.033 0.000 0.872 73 D CB 0.787 41.571 40.800 -0.028 0.000 1.173 73 D HN -0.609 7.798 8.370 0.061 0.000 0.467 74 P HA -0.308 nan 4.420 nan 0.000 0.217 74 P C 1.130 178.465 177.300 0.058 0.000 1.158 74 P CA 2.690 65.802 63.100 0.021 0.000 0.887 74 P CB -0.034 31.687 31.700 0.035 0.000 0.792 75 H N -4.482 114.592 119.070 0.007 0.000 2.545 75 H HA -0.019 nan 4.556 nan 0.000 0.282 75 H C 0.799 176.152 175.328 0.042 0.000 1.020 75 H CA 2.375 58.436 56.048 0.022 0.000 1.243 75 H CB -0.762 29.007 29.762 0.010 0.000 1.377 75 H HN -0.200 8.447 8.280 0.190 -0.253 0.581 76 c N 0.351 118.788 118.600 -0.272 0.000 2.780 76 c HA 0.281 nan 4.570 nan 0.000 0.287 76 c C 0.416 174.567 174.090 0.100 0.000 1.288 76 c CA -0.960 55.321 56.329 -0.079 0.000 1.713 76 c CB -0.916 41.495 42.510 -0.166 0.000 1.955 76 c HN 0.078 7.990 8.230 -0.227 0.182 0.613 77 D N 2.159 122.578 120.400 0.031 0.000 2.309 77 D HA -0.169 nan 4.640 nan 0.000 0.212 77 D C 1.689 177.989 176.300 -0.000 0.000 0.968 77 D CA 3.505 57.525 54.000 0.033 0.000 0.882 77 D CB -0.336 40.477 40.800 0.020 0.000 0.918 77 D HN 0.117 8.328 8.370 0.010 0.165 0.503 78 V N -1.082 118.783 119.914 -0.080 0.000 2.469 78 V HA -0.305 nan 4.120 nan 0.000 0.251 78 V C 1.704 177.590 176.094 -0.347 0.000 1.064 78 V CA 2.775 64.910 62.300 -0.275 0.000 1.066 78 V CB -0.603 30.908 31.823 -0.519 0.000 0.667 78 V HN -0.268 7.843 8.190 -0.045 0.052 0.461 79 F N -3.773 116.185 119.950 0.013 0.000 2.773 79 F HA 0.099 nan 4.527 nan 0.000 0.304 79 F C 0.000 175.856 175.800 0.093 0.000 1.129 79 F CA 0.105 58.141 58.000 0.059 0.000 1.378 79 F CB -0.529 38.514 39.000 0.071 0.000 1.095 79 F HN -0.266 7.984 8.300 0.155 0.143 0.565 80 Q N -0.045 119.851 119.800 0.160 0.000 2.330 80 Q HA -0.301 nan 4.340 nan 0.000 0.279 80 Q C 0.111 176.203 176.000 0.155 0.000 1.024 80 Q CA 1.456 57.349 55.803 0.150 0.000 0.900 80 Q CB -0.059 28.730 28.738 0.084 0.000 1.221 80 Q HN -0.626 7.623 8.270 0.083 0.070 0.396 81 N N -1.446 117.366 118.700 0.187 0.000 2.713 81 N HA -0.455 nan 4.740 nan 0.000 0.251 81 N C -0.889 174.720 175.510 0.165 0.000 1.117 81 N CA 1.522 54.666 53.050 0.156 0.000 0.770 81 N CB -1.050 37.492 38.487 0.092 0.000 1.137 81 N HN 0.571 9.087 8.380 0.227 0.000 0.566 82 E N -1.953 118.400 120.200 0.255 0.000 2.369 82 E HA 0.174 nan 4.350 nan 0.000 0.255 82 E C -0.696 176.100 176.600 0.326 0.000 1.172 82 E CA -1.129 55.450 56.400 0.299 0.000 0.932 82 E CB 1.854 31.808 29.700 0.423 0.000 1.040 82 E HN -0.474 8.009 8.360 0.300 0.057 0.454 83 T N -5.302 109.435 114.554 0.306 0.000 2.864 83 T HA 0.878 nan 4.350 nan 0.000 0.299 83 T C -1.547 173.325 174.700 0.286 0.000 1.166 83 T CA -1.653 60.495 62.100 0.080 0.000 1.007 83 T CB 2.261 71.091 68.868 -0.065 0.000 1.219 83 T HN -0.148 8.279 8.240 0.312 0.000 0.506 84 W N -2.535 118.816 121.300 0.085 0.000 3.275 84 W HA 0.408 nan 4.660 nan 0.000 0.306 84 W C -1.792 174.756 176.519 0.049 0.000 1.259 84 W CA -0.527 56.859 57.345 0.068 0.000 1.194 84 W CB 1.435 30.958 29.460 0.106 0.000 1.375 84 W HN -0.070 7.693 8.180 -0.695 0.000 0.564 85 D N 0.036 120.555 120.400 0.199 0.000 2.240 85 D HA 0.174 nan 4.640 nan 0.000 0.206 85 D C -0.937 175.415 176.300 0.086 0.000 0.963 85 D CA 2.712 56.798 54.000 0.144 0.000 0.863 85 D CB 2.165 43.084 40.800 0.198 0.000 0.973 85 D HN 0.441 8.825 8.370 0.212 0.113 0.501 86 L N -3.019 118.261 121.223 0.096 0.000 2.476 86 L HA 0.389 nan 4.340 nan 0.000 0.269 86 L C -2.872 174.014 176.870 0.026 0.000 0.965 86 L CA -0.018 54.759 54.840 -0.105 0.000 0.845 86 L CB 3.198 44.961 42.059 -0.495 0.000 1.259 86 L HN -0.558 7.776 8.230 0.174 0.000 0.403 87 F N 8.745 128.519 119.950 -0.294 0.000 2.391 87 F HA 0.485 nan 4.527 nan 0.000 0.359 87 F C -1.899 173.702 175.800 -0.330 0.000 1.122 87 F CA -1.668 56.013 58.000 -0.532 0.000 1.120 87 F CB 1.928 40.277 39.000 -1.084 0.000 1.142 87 F HN 0.201 8.519 8.300 0.029 0.000 0.483 88 V N 9.081 128.815 119.914 -0.301 0.000 2.406 88 V HA 0.167 nan 4.120 nan 0.000 0.272 88 V C -1.316 174.705 176.094 -0.122 0.000 1.043 88 V CA -0.639 61.567 62.300 -0.155 0.000 0.915 88 V CB -0.207 31.521 31.823 -0.159 0.000 0.988 88 V HN 0.628 8.489 8.190 -0.549 0.000 0.466 89 E N 7.916 128.127 120.200 0.019 0.000 2.216 89 E HA 0.414 nan 4.350 nan 0.000 0.279 89 E C -1.289 175.311 176.600 -0.001 0.000 0.997 89 E CA -0.770 55.656 56.400 0.042 0.000 0.817 89 E CB 2.334 32.065 29.700 0.052 0.000 1.096 89 E HN 0.774 9.146 8.360 0.019 0.000 0.393 90 R N 2.494 122.994 120.500 -0.001 0.000 2.540 90 R HA 0.403 nan 4.340 nan 0.000 0.287 90 R C 1.756 178.070 176.300 0.023 0.000 0.980 90 R CA -2.755 53.349 56.100 0.007 0.000 0.966 90 R CB 1.169 31.477 30.300 0.014 0.000 1.106 90 R HN 0.662 8.934 8.270 0.004 0.000 0.480 91 S N 4.202 119.914 115.700 0.020 0.000 2.469 91 S HA -0.200 nan 4.470 nan 0.000 0.238 91 S C 0.752 175.377 174.600 0.042 0.000 0.998 91 S CA 3.051 61.265 58.200 0.022 0.000 0.957 91 S CB -0.220 62.987 63.200 0.013 0.000 0.764 91 S HN 0.669 9.339 8.310 0.014 -0.352 0.514 92 K N -1.038 119.399 120.400 0.061 0.000 2.426 92 K HA 0.091 nan 4.320 nan 0.000 0.193 92 K C -0.128 176.580 176.600 0.180 0.000 1.028 92 K CA -1.098 55.247 56.287 0.098 0.000 1.047 92 K CB -0.168 32.388 32.500 0.093 0.000 0.821 92 K HN -0.105 8.118 8.250 0.052 0.059 0.513 93 A N 0.451 123.358 122.820 0.144 0.000 2.466 93 A HA -0.016 nan 4.320 nan 0.000 0.238 93 A C -0.925 176.796 177.584 0.227 0.000 1.074 93 A CA 0.796 52.927 52.037 0.157 0.000 0.774 93 A CB 0.570 19.605 19.000 0.057 0.000 1.015 93 A HN -0.584 7.552 8.150 0.092 0.069 0.498 94 F N -0.772 119.246 119.950 0.112 0.000 2.631 94 F HA 0.329 nan 4.527 nan 0.000 0.308 94 F C -1.901 174.008 175.800 0.181 0.000 1.097 94 F CA -1.679 56.366 58.000 0.076 0.000 0.952 94 F CB 2.726 41.720 39.000 -0.009 0.000 1.307 94 F HN -0.155 8.027 8.300 -0.196 0.000 0.450 95 S N -0.225 115.582 115.700 0.177 0.000 2.578 95 S HA 0.075 nan 4.470 nan 0.000 0.283 95 S C -1.495 173.256 174.600 0.253 0.000 1.195 95 S CA -0.104 58.208 58.200 0.187 0.000 1.050 95 S CB 1.535 64.863 63.200 0.213 0.000 1.012 95 S HN 0.130 8.567 8.310 0.211 0.000 0.511 96 N N 2.365 121.199 118.700 0.223 0.000 2.620 96 N HA 0.101 nan 4.740 nan 0.000 0.277 96 N C -2.636 172.940 175.510 0.111 0.000 1.726 96 N CA 0.288 53.460 53.050 0.204 0.000 0.840 96 N CB 0.755 39.409 38.487 0.279 0.000 1.379 96 N HN 0.208 9.067 8.380 0.226 -0.343 0.506 97 c N -2.119 116.518 118.600 0.061 0.000 3.236 97 c HA 0.380 nan 4.570 nan 0.000 0.376 97 c C -1.445 172.638 174.090 -0.013 0.000 2.349 97 c CA -1.893 54.380 56.329 -0.093 0.000 1.235 97 c CB 2.265 44.531 42.510 -0.408 0.000 2.754 97 c HN -0.416 7.889 8.230 0.125 0.000 0.443 98 Y N 2.115 122.295 120.300 -0.199 0.000 2.811 98 Y HA -0.115 nan 4.550 nan 0.000 0.334 98 Y C -1.719 174.311 175.900 0.217 0.000 1.247 98 Y CA -0.141 57.980 58.100 0.035 0.000 1.526 98 Y CB 0.404 38.889 38.460 0.041 0.000 1.284 98 Y HN 0.023 8.115 8.280 -0.314 0.000 0.586 99 P HA 0.053 nan 4.420 nan 0.000 0.271 99 P C -2.203 175.296 177.300 0.332 0.000 1.226 99 P CA 0.130 63.302 63.100 0.120 0.000 0.765 99 P CB 0.224 31.879 31.700 -0.076 0.000 0.835 100 Y N 0.402 120.782 120.300 0.133 0.000 2.638 100 Y HA 0.726 nan 4.550 nan 0.000 0.339 100 Y C -2.269 173.641 175.900 0.016 0.000 1.084 100 Y CA -2.801 55.347 58.100 0.081 0.000 1.068 100 Y CB 3.281 41.743 38.460 0.004 0.000 1.294 100 Y HN -0.293 7.962 8.280 -0.043 0.000 0.480 101 D N -2.917 117.529 120.400 0.077 0.000 2.661 101 D HA 0.126 nan 4.640 nan 0.000 0.228 101 D C -2.175 174.160 176.300 0.058 0.000 1.183 101 D CA -1.413 52.560 54.000 -0.045 0.000 0.844 101 D CB 3.613 44.373 40.800 -0.067 0.000 1.555 101 D HN 0.079 8.550 8.370 0.168 0.000 0.453 102 V N -0.144 119.812 119.914 0.070 0.000 2.349 102 V HA 0.360 nan 4.120 nan 0.000 0.284 102 V C -0.760 175.319 176.094 -0.025 0.000 1.014 102 V CA -2.969 59.333 62.300 0.002 0.000 0.826 102 V CB 1.047 32.938 31.823 0.114 0.000 1.009 102 V HN 0.348 8.574 8.190 0.060 0.000 0.431 103 P HA -0.214 nan 4.420 nan 0.000 0.217 103 P C -0.446 176.872 177.300 0.030 0.000 1.158 103 P CA 2.401 65.471 63.100 -0.050 0.000 0.887 103 P CB 0.380 32.039 31.700 -0.068 0.000 0.792 104 D N -4.455 115.986 120.400 0.068 0.000 2.795 104 D HA 0.176 nan 4.640 nan 0.000 0.335 104 D C 0.033 176.398 176.300 0.109 0.000 1.262 104 D CA -2.255 51.812 54.000 0.112 0.000 0.885 104 D CB -0.178 40.718 40.800 0.160 0.000 1.047 104 D HN -0.231 8.170 8.370 0.051 0.000 0.500 105 Y N 4.749 125.028 120.300 -0.035 0.000 2.132 105 Y HA -0.629 nan 4.550 nan 0.000 0.280 105 Y C 0.034 175.884 175.900 -0.084 0.000 1.193 105 Y CA 4.315 62.374 58.100 -0.068 0.000 1.157 105 Y CB 0.216 38.632 38.460 -0.073 0.000 0.966 105 Y HN -0.235 8.109 8.280 0.196 0.054 0.511 106 A N -3.360 119.560 122.820 0.167 0.000 1.908 106 A HA -0.414 nan 4.320 nan 0.000 0.218 106 A C 2.265 179.819 177.584 -0.051 0.000 1.181 106 A CA 3.146 55.222 52.037 0.065 0.000 0.627 106 A CB -1.337 17.704 19.000 0.069 0.000 0.818 106 A HN 0.421 8.664 8.150 0.191 0.021 0.445 107 S N -0.096 115.584 115.700 -0.034 0.000 2.368 107 S HA -0.261 nan 4.470 nan 0.000 0.224 107 S C 1.830 176.258 174.600 -0.287 0.000 1.029 107 S CA 3.554 61.705 58.200 -0.083 0.000 0.988 107 S CB 0.003 63.239 63.200 0.060 0.000 0.838 107 S HN -0.608 8.008 8.310 0.030 -0.288 0.462 108 L N 1.777 122.772 121.223 -0.381 0.000 2.046 108 L HA -0.308 nan 4.340 nan 0.000 0.208 108 L C 0.770 177.317 176.870 -0.539 0.000 1.077 108 L CA 2.915 57.373 54.840 -0.636 0.000 0.747 108 L CB -0.388 41.328 42.059 -0.571 0.000 0.896 108 L HN -0.362 7.729 8.230 -0.231 0.000 0.432 109 R N -1.610 118.586 120.500 -0.507 0.000 2.096 109 R HA -0.444 nan 4.340 nan 0.000 0.235 109 R C 2.227 178.345 176.300 -0.304 0.000 1.127 109 R CA 3.709 59.538 56.100 -0.451 0.000 0.968 109 R CB -0.366 29.683 30.300 -0.418 0.000 0.861 109 R HN 0.317 8.274 8.270 -0.521 0.000 0.440 110 S N -0.256 115.301 115.700 -0.237 0.000 2.345 110 S HA -0.234 nan 4.470 nan 0.000 0.219 110 S C 1.858 176.361 174.600 -0.162 0.000 1.031 110 S CA 3.177 61.284 58.200 -0.155 0.000 0.984 110 S CB -0.126 63.008 63.200 -0.109 0.000 0.874 110 S HN -0.604 7.454 8.310 -0.242 0.107 0.451 111 L N 1.434 122.508 121.223 -0.249 0.000 1.990 111 L HA -0.407 nan 4.340 nan 0.000 0.213 111 L C 1.971 178.703 176.870 -0.229 0.000 1.072 111 L CA 3.453 58.124 54.840 -0.282 0.000 0.755 111 L CB 0.166 41.916 42.059 -0.514 0.000 0.889 111 L HN -0.001 8.049 8.230 -0.300 0.000 0.432 112 V N -2.408 117.344 119.914 -0.269 0.000 2.307 112 V HA -0.450 nan 4.120 nan 0.000 0.245 112 V C 1.673 177.782 176.094 0.024 0.000 1.045 112 V CA 4.012 66.212 62.300 -0.165 0.000 1.024 112 V CB -1.029 30.636 31.823 -0.264 0.000 0.651 112 V HN -0.037 7.937 8.190 -0.360 0.000 0.449 113 A N -1.243 121.569 122.820 -0.013 0.000 1.948 113 A HA -0.346 nan 4.320 nan 0.000 0.220 113 A C 2.092 179.816 177.584 0.234 0.000 1.177 113 A CA 3.468 55.593 52.037 0.147 0.000 0.636 113 A CB -0.612 18.380 19.000 -0.012 0.000 0.815 113 A HN 0.052 8.115 8.150 -0.144 0.000 0.449 114 S N -4.528 111.216 115.700 0.074 0.000 2.524 114 S HA -0.095 nan 4.470 nan 0.000 0.216 114 S C 1.665 176.254 174.600 -0.018 0.000 0.987 114 S CA 2.279 60.510 58.200 0.052 0.000 0.909 114 S CB -0.192 63.023 63.200 0.024 0.000 0.781 114 S HN 0.050 8.365 8.310 0.008 0.000 0.521 115 S N 2.381 118.052 115.700 -0.048 0.000 2.355 115 S HA -0.226 nan 4.470 nan 0.000 0.222 115 S C 1.266 175.717 174.600 -0.247 0.000 1.031 115 S CA 1.922 60.058 58.200 -0.106 0.000 0.993 115 S CB 0.057 63.205 63.200 -0.086 0.000 0.859 115 S HN -0.526 7.640 8.310 -0.024 0.129 0.453 116 G N 0.235 108.784 108.800 -0.418 0.000 2.143 116 G HA2 -0.310 nan 3.960 nan 0.000 0.249 116 G HA3 -0.310 nan 3.960 nan 0.000 0.249 116 G C -2.131 171.931 174.900 -1.397 0.000 0.981 116 G CA 0.636 45.018 45.100 -1.196 0.000 0.665 116 G HN -0.224 7.973 8.290 -0.155 0.000 0.528 117 T N -1.434 112.648 114.554 -0.786 0.000 2.916 117 T HA 0.525 nan 4.350 nan 0.000 0.305 117 T C -1.550 173.143 174.700 -0.011 0.000 1.119 117 T CA -0.874 60.986 62.100 -0.399 0.000 1.008 117 T CB 1.864 70.606 68.868 -0.210 0.000 1.129 117 T HN -0.581 7.339 8.240 -0.480 0.032 0.480 118 L N 4.012 125.360 121.223 0.209 0.000 2.910 118 L HA 0.360 nan 4.340 nan 0.000 0.252 118 L C -0.478 176.631 176.870 0.397 0.000 1.195 118 L CA -1.062 54.020 54.840 0.404 0.000 1.003 118 L CB 0.784 43.110 42.059 0.445 0.000 1.328 118 L HN 0.694 9.029 8.230 0.175 0.000 0.540 119 E N 0.893 121.222 120.200 0.215 0.000 2.606 119 E HA -0.309 nan 4.350 nan 0.000 0.248 119 E C -1.699 174.929 176.600 0.047 0.000 1.005 119 E CA 1.370 57.828 56.400 0.096 0.000 0.946 119 E CB -0.018 29.680 29.700 -0.005 0.000 0.928 119 E HN -0.723 7.646 8.360 0.144 0.078 0.494 120 F N 6.874 126.686 119.950 -0.231 0.000 2.507 120 F HA 0.543 nan 4.527 nan 0.000 0.325 120 F C -1.441 174.102 175.800 -0.427 0.000 1.116 120 F CA -1.335 56.370 58.000 -0.492 0.000 0.930 120 F CB 2.709 41.381 39.000 -0.547 0.000 1.146 120 F HN -0.168 8.463 8.300 0.075 -0.285 0.447 121 I N 7.803 127.616 120.570 -1.261 0.000 2.378 121 I HA 0.249 nan 4.170 nan 0.000 0.291 121 I C -1.111 174.395 176.117 -1.018 0.000 0.992 121 I CA -2.240 58.483 61.300 -0.962 0.000 1.154 121 I CB 1.545 38.864 38.000 -1.134 0.000 1.315 121 I HN 0.823 7.975 8.210 -1.763 0.000 0.448 122 T N 8.568 122.845 114.554 -0.462 0.000 2.817 122 T HA 0.179 nan 4.350 nan 0.000 0.293 122 T C -0.915 173.744 174.700 -0.068 0.000 0.964 122 T CA -0.340 61.649 62.100 -0.186 0.000 1.085 122 T CB 0.348 69.249 68.868 0.056 0.000 0.921 122 T HN 0.276 8.345 8.240 -0.284 0.000 0.502 123 E N 5.491 125.738 120.200 0.078 0.000 2.263 123 E HA 0.308 nan 4.350 nan 0.000 0.264 123 E C 0.008 176.630 176.600 0.038 0.000 0.923 123 E CA -1.516 54.907 56.400 0.038 0.000 0.802 123 E CB 2.962 32.674 29.700 0.021 0.000 1.228 123 E HN 0.383 8.765 8.360 0.215 0.107 0.417 124 G N 1.586 110.317 108.800 -0.116 0.000 3.213 124 G HA2 0.136 nan 3.960 nan 0.000 0.263 124 G HA3 0.136 nan 3.960 nan 0.000 0.263 124 G C -0.831 173.941 174.900 -0.213 0.000 0.829 124 G CA -0.448 44.595 45.100 -0.095 0.000 1.983 124 G HN 0.515 8.705 8.290 -0.166 0.000 0.616 125 F N 2.410 122.308 119.950 -0.088 0.000 2.484 125 F HA -0.079 nan 4.527 nan 0.000 0.360 125 F C -0.021 175.454 175.800 -0.541 0.000 1.101 125 F CA 0.728 58.513 58.000 -0.358 0.000 1.251 125 F CB 0.992 39.812 39.000 -0.300 0.000 1.132 125 F HN -0.617 7.824 8.300 0.301 0.040 0.570 126 T N 6.021 120.275 114.554 -0.501 0.000 2.788 126 T HA 0.173 nan 4.350 nan 0.000 0.296 126 T C -0.839 173.566 174.700 -0.491 0.000 1.009 126 T CA -0.424 61.451 62.100 -0.375 0.000 0.949 126 T CB 0.085 68.830 68.868 -0.205 0.000 0.946 126 T HN 0.157 8.094 8.240 -0.504 0.000 0.453 127 W N 7.426 128.764 121.300 0.062 0.000 2.317 127 W HA 0.138 nan 4.660 nan 0.000 0.327 127 W C -0.227 176.279 176.519 -0.021 0.000 1.036 127 W CA -1.339 56.015 57.345 0.016 0.000 1.419 127 W CB 0.029 29.493 29.460 0.007 0.000 1.253 127 W HN 0.347 8.488 8.180 -0.066 0.000 0.392 128 T N -0.859 113.758 114.554 0.105 0.000 2.767 128 T HA 0.270 nan 4.350 nan 0.000 0.288 128 T C 0.577 175.289 174.700 0.020 0.000 0.963 128 T CA -0.780 61.347 62.100 0.046 0.000 1.019 128 T CB 0.114 68.987 68.868 0.009 0.000 0.923 128 T HN 0.164 8.452 8.240 0.080 0.000 0.468 129 G N 4.070 112.869 108.800 -0.001 0.000 2.159 129 G HA2 -0.316 nan 3.960 nan 0.000 0.227 129 G HA3 -0.316 nan 3.960 nan 0.000 0.227 129 G C -2.283 172.556 174.900 -0.101 0.000 0.986 129 G CA 0.133 45.211 45.100 -0.038 0.000 0.651 129 G HN 0.593 8.889 8.290 0.011 0.000 0.523 130 V N -6.152 113.697 119.914 -0.108 0.000 3.001 130 V HA 0.692 nan 4.120 nan 0.000 0.314 130 V C -0.671 175.369 176.094 -0.090 0.000 1.099 130 V CA -3.274 58.912 62.300 -0.189 0.000 0.989 130 V CB 2.145 33.759 31.823 -0.348 0.000 1.040 130 V HN -0.765 7.368 8.190 -0.034 0.036 0.434 131 T N 5.343 119.837 114.554 -0.099 0.000 2.794 131 T HA 0.254 nan 4.350 nan 0.000 0.296 131 T C -0.618 174.025 174.700 -0.095 0.000 0.949 131 T CA 0.357 62.406 62.100 -0.086 0.000 1.101 131 T CB 0.119 68.920 68.868 -0.111 0.000 0.905 131 T HN 0.376 8.448 8.240 -0.113 0.101 0.516 132 Q N 5.272 125.040 119.800 -0.054 0.000 2.171 132 Q HA 0.245 nan 4.340 nan 0.000 0.217 132 Q C 0.101 176.057 176.000 -0.073 0.000 0.995 132 Q CA -0.229 55.547 55.803 -0.045 0.000 0.979 132 Q CB 1.430 30.196 28.738 0.047 0.000 1.152 132 Q HN 0.311 8.564 8.270 -0.028 0.000 0.525 133 N N -4.176 114.494 118.700 -0.050 0.000 2.725 133 N HA -0.418 nan 4.740 nan 0.000 0.249 133 N C -0.147 175.289 175.510 -0.124 0.000 1.103 133 N CA 0.656 53.682 53.050 -0.039 0.000 0.707 133 N CB -1.424 37.064 38.487 0.001 0.000 1.043 133 N HN 0.354 9.050 8.380 -0.037 -0.339 0.553 134 G N -0.861 107.781 108.800 -0.262 0.000 2.559 134 G HA2 -0.153 nan 3.960 nan 0.000 0.235 134 G HA3 -0.153 nan 3.960 nan 0.000 0.235 134 G C -0.814 173.885 174.900 -0.335 0.000 1.266 134 G CA 0.216 45.016 45.100 -0.501 0.000 0.847 134 G HN -0.354 7.758 8.290 -0.244 0.031 0.583 135 G N -0.679 107.960 108.800 -0.267 0.000 2.866 135 G HA2 0.529 nan 3.960 nan 0.000 0.289 135 G HA3 0.529 nan 3.960 nan 0.000 0.289 135 G C -2.485 172.510 174.900 0.159 0.000 1.396 135 G CA -0.633 44.511 45.100 0.075 0.000 0.848 135 G HN -0.406 7.646 8.290 -0.398 0.000 0.515 136 S N -3.486 112.414 115.700 0.332 0.000 2.579 136 S HA 0.321 nan 4.470 nan 0.000 0.272 136 S C -0.565 174.166 174.600 0.219 0.000 1.141 136 S CA -1.656 56.757 58.200 0.355 0.000 0.843 136 S CB 1.871 65.490 63.200 0.697 0.000 1.122 136 S HN 0.217 8.694 8.310 0.337 0.035 0.468 137 N N 3.086 121.875 118.700 0.147 0.000 2.457 137 N HA -0.081 nan 4.740 nan 0.000 0.180 137 N C 0.725 176.273 175.510 0.064 0.000 1.050 137 N CA 1.735 54.836 53.050 0.085 0.000 0.906 137 N CB -0.229 38.290 38.487 0.053 0.000 0.968 137 N HN 0.528 8.998 8.380 0.150 0.000 0.445 138 A N -1.723 121.134 122.820 0.063 0.000 2.168 138 A HA -0.048 nan 4.320 nan 0.000 0.215 138 A C -0.389 177.212 177.584 0.028 0.000 1.152 138 A CA 1.230 53.268 52.037 0.002 0.000 0.716 138 A CB 0.080 19.020 19.000 -0.100 0.000 0.794 138 A HN -0.254 7.935 8.150 0.106 0.024 0.465 139 c N -1.632 117.011 118.600 0.073 0.000 3.075 139 c HA 0.285 nan 4.570 nan 0.000 0.262 139 c C -1.455 172.662 174.090 0.046 0.000 1.371 139 c CA -2.088 54.249 56.329 0.014 0.000 1.594 139 c CB -1.284 41.193 42.510 -0.055 0.000 1.849 139 c HN -0.596 7.538 8.230 0.130 0.174 0.475 140 K N 2.738 123.167 120.400 0.048 0.000 2.447 140 K HA -0.159 nan 4.320 nan 0.000 0.281 140 K C -1.056 175.573 176.600 0.049 0.000 1.031 140 K CA 0.464 56.782 56.287 0.052 0.000 1.019 140 K CB 0.260 32.788 32.500 0.047 0.000 0.918 140 K HN -0.048 8.228 8.250 0.043 0.000 0.476 141 R N 7.409 127.940 120.500 0.050 0.000 2.371 141 R HA 0.113 nan 4.340 nan 0.000 0.312 141 R C -0.382 175.945 176.300 0.044 0.000 0.980 141 R CA -1.077 55.051 56.100 0.047 0.000 0.867 141 R CB 1.005 31.334 30.300 0.049 0.000 1.163 141 R HN -0.177 8.125 8.270 0.053 0.000 0.492 142 G N 8.012 116.838 108.800 0.043 0.000 2.527 142 G HA2 -0.320 nan 3.960 nan 0.000 0.268 142 G HA3 -0.320 nan 3.960 nan 0.000 0.268 142 G C -1.775 173.145 174.900 0.035 0.000 1.175 142 G CA -0.023 45.099 45.100 0.037 0.000 0.962 142 G HN 0.178 8.497 8.290 0.047 0.000 0.560 143 P HA 0.030 nan 4.420 nan 0.000 0.227 143 P C -0.703 176.614 177.300 0.029 0.000 1.161 143 P CA 0.479 63.596 63.100 0.027 0.000 0.788 143 P CB 0.628 32.342 31.700 0.023 0.000 0.822 144 G N -1.204 107.614 108.800 0.031 0.000 2.537 144 G HA2 0.116 nan 3.960 nan 0.000 0.297 144 G HA3 0.116 nan 3.960 nan 0.000 0.297 144 G C -0.798 174.127 174.900 0.042 0.000 1.310 144 G CA -1.750 43.369 45.100 0.032 0.000 1.027 144 G HN -0.721 7.538 8.290 0.032 0.051 0.505 145 S N -0.047 115.679 115.700 0.044 0.000 2.593 145 S HA 0.277 nan 4.470 nan 0.000 0.269 145 S C -0.067 174.582 174.600 0.082 0.000 1.334 145 S CA 1.248 59.487 58.200 0.066 0.000 1.015 145 S CB 0.579 63.811 63.200 0.053 0.000 0.912 145 S HN 0.148 8.478 8.310 0.033 0.000 0.541 146 G N -0.516 108.360 108.800 0.126 0.000 2.634 146 G HA2 0.384 nan 3.960 nan 0.000 0.309 146 G HA3 0.384 nan 3.960 nan 0.000 0.309 146 G C -3.461 171.604 174.900 0.275 0.000 1.299 146 G CA 0.157 45.346 45.100 0.148 0.000 0.798 146 G HN 0.472 8.853 8.290 0.151 0.000 0.490 147 F N -2.949 116.995 119.950 -0.011 0.000 3.052 147 F HA 0.317 nan 4.527 nan 0.000 0.323 147 F C -2.104 173.611 175.800 -0.142 0.000 1.178 147 F CA -1.965 55.992 58.000 -0.072 0.000 0.892 147 F CB 3.641 42.712 39.000 0.118 0.000 1.416 147 F HN -0.195 8.215 8.300 0.183 0.000 0.488 148 F N 1.264 121.047 119.950 -0.280 0.000 2.578 148 F HA -0.101 nan 4.527 nan 0.000 0.381 148 F C 1.387 177.196 175.800 0.015 0.000 1.069 148 F CA 0.837 58.725 58.000 -0.188 0.000 1.231 148 F CB -0.301 38.483 39.000 -0.361 0.000 1.086 148 F HN 0.089 7.663 8.300 -1.209 0.000 0.564 149 S N 6.391 122.164 115.700 0.123 0.000 2.400 149 S HA -0.392 nan 4.470 nan 0.000 0.232 149 S C 1.380 175.994 174.600 0.023 0.000 1.025 149 S CA 2.817 61.062 58.200 0.075 0.000 0.993 149 S CB -0.057 63.155 63.200 0.019 0.000 0.808 149 S HN 0.623 8.871 8.310 0.089 0.116 0.478 150 R N -0.771 119.706 120.500 -0.038 0.000 2.359 150 R HA 0.205 nan 4.340 nan 0.000 0.231 150 R C -1.766 174.568 176.300 0.056 0.000 0.913 150 R CA -0.753 55.221 56.100 -0.210 0.000 1.075 150 R CB 0.161 30.199 30.300 -0.438 0.000 1.087 150 R HN -0.679 7.583 8.270 0.024 0.022 0.515 151 L N -2.643 118.701 121.223 0.202 0.000 2.354 151 L HA 0.471 nan 4.340 nan 0.000 0.264 151 L C -2.375 174.691 176.870 0.327 0.000 1.008 151 L CA -1.391 53.617 54.840 0.281 0.000 0.819 151 L CB 3.680 45.935 42.059 0.326 0.000 1.339 151 L HN -0.385 7.926 8.230 0.246 0.067 0.420 152 N N 0.308 119.129 118.700 0.203 0.000 2.491 152 N HA 0.236 nan 4.740 nan 0.000 0.274 152 N C -2.276 173.231 175.510 -0.006 0.000 1.023 152 N CA -1.228 51.879 53.050 0.094 0.000 0.902 152 N CB 2.056 40.575 38.487 0.054 0.000 1.267 152 N HN 0.270 8.743 8.380 0.155 0.000 0.503 153 W N 5.980 127.077 121.300 -0.338 0.000 2.345 153 W HA 0.255 nan 4.660 nan 0.000 0.308 153 W C -1.912 174.435 176.519 -0.286 0.000 1.273 153 W CA -2.007 55.078 57.345 -0.433 0.000 1.243 153 W CB 0.398 29.332 29.460 -0.877 0.000 1.260 153 W HN 0.428 8.569 8.180 -0.065 0.000 0.509 154 L N 8.368 129.704 121.223 0.189 0.000 2.317 154 L HA 0.614 nan 4.340 nan 0.000 0.281 154 L C -1.185 175.847 176.870 0.270 0.000 1.024 154 L CA -0.926 53.942 54.840 0.046 0.000 0.810 154 L CB 1.013 43.004 42.059 -0.114 0.000 1.240 154 L HN -0.362 8.049 8.230 0.302 0.000 0.427 155 T N -2.125 112.467 114.554 0.063 0.000 2.888 155 T HA 0.683 nan 4.350 nan 0.000 0.288 155 T C -0.656 174.101 174.700 0.095 0.000 1.063 155 T CA -2.258 59.893 62.100 0.085 0.000 1.010 155 T CB 2.910 71.615 68.868 -0.272 0.000 1.214 155 T HN 0.455 8.656 8.240 -0.066 0.000 0.533 156 K N -1.024 119.462 120.400 0.144 0.000 2.336 156 K HA 0.102 nan 4.320 nan 0.000 0.262 156 K C -1.000 175.591 176.600 -0.016 0.000 0.992 156 K CA 0.363 56.722 56.287 0.120 0.000 0.927 156 K CB 0.543 33.125 32.500 0.136 0.000 0.956 156 K HN 0.189 8.475 8.250 0.061 0.000 0.495 157 S N 0.685 116.369 115.700 -0.026 0.000 2.456 157 S HA 0.164 nan 4.470 nan 0.000 0.316 157 S C 0.408 175.000 174.600 -0.013 0.000 1.089 157 S CA -1.392 56.789 58.200 -0.033 0.000 1.101 157 S CB 0.740 63.917 63.200 -0.039 0.000 0.995 157 S HN -0.079 8.219 8.310 -0.019 0.000 0.468 158 G N 8.054 116.844 108.800 -0.017 0.000 2.846 158 G HA2 -0.426 nan 3.960 nan 0.000 0.317 158 G HA3 -0.426 nan 3.960 nan 0.000 0.317 158 G C -0.577 174.323 174.900 0.001 0.000 1.210 158 G CA 1.660 46.754 45.100 -0.009 0.000 0.972 158 G HN 0.549 8.822 8.290 -0.028 0.000 0.567 159 S N 4.762 120.470 115.700 0.013 0.000 2.855 159 S HA 0.250 nan 4.470 nan 0.000 0.249 159 S C -1.613 173.013 174.600 0.044 0.000 1.033 159 S CA -0.691 57.523 58.200 0.023 0.000 1.038 159 S CB 1.019 64.229 63.200 0.018 0.000 0.960 159 S HN 0.002 8.320 8.310 0.012 0.000 0.548 160 T N 1.276 115.864 114.554 0.057 0.000 2.982 160 T HA 0.338 nan 4.350 nan 0.000 0.321 160 T C -2.864 171.918 174.700 0.138 0.000 1.229 160 T CA -0.409 61.745 62.100 0.089 0.000 1.044 160 T CB 2.537 71.440 68.868 0.057 0.000 1.184 160 T HN -0.466 7.746 8.240 0.041 0.053 0.477 161 Y N 3.954 124.281 120.300 0.045 0.000 2.326 161 Y HA 0.414 nan 4.550 nan 0.000 0.331 161 Y C -2.596 173.339 175.900 0.059 0.000 0.962 161 Y CA -3.742 54.396 58.100 0.064 0.000 1.167 161 Y CB 2.062 40.581 38.460 0.098 0.000 1.148 161 Y HN 0.331 8.763 8.280 0.253 0.000 0.463 162 P HA 0.088 nan 4.420 nan 0.000 0.277 162 P C -1.661 175.749 177.300 0.184 0.000 1.271 162 P CA -1.045 62.124 63.100 0.114 0.000 0.795 162 P CB 1.119 32.840 31.700 0.034 0.000 1.101 163 V N -0.732 119.260 119.914 0.131 0.000 2.405 163 V HA -0.023 nan 4.120 nan 0.000 0.264 163 V C -0.047 176.116 176.094 0.114 0.000 1.048 163 V CA -0.190 62.189 62.300 0.132 0.000 0.966 163 V CB -0.769 31.104 31.823 0.083 0.000 1.015 163 V HN 0.008 8.254 8.190 0.094 0.000 0.477 164 L N 8.741 130.057 121.223 0.155 0.000 2.410 164 L HA 0.047 nan 4.340 nan 0.000 0.273 164 L C -0.701 176.248 176.870 0.131 0.000 1.152 164 L CA 0.218 55.160 54.840 0.171 0.000 0.855 164 L CB 0.665 42.890 42.059 0.277 0.000 1.129 164 L HN 0.650 9.005 8.230 0.209 0.000 0.463 165 N N 3.795 122.550 118.700 0.091 0.000 2.640 165 N HA 0.241 nan 4.740 nan 0.000 0.262 165 N C -1.354 174.164 175.510 0.013 0.000 1.174 165 N CA -0.137 52.940 53.050 0.044 0.000 0.791 165 N CB 1.074 39.573 38.487 0.020 0.000 1.279 165 N HN -0.076 8.353 8.380 0.081 0.000 0.535 166 V N 0.351 120.274 119.914 0.014 0.000 3.103 166 V HA 0.753 nan 4.120 nan 0.000 0.318 166 V C -2.455 173.618 176.094 -0.035 0.000 1.114 166 V CA -2.653 59.614 62.300 -0.056 0.000 1.020 166 V CB 4.158 35.876 31.823 -0.174 0.000 1.085 166 V HN 0.513 8.739 8.190 0.060 0.000 0.446 167 T N 1.408 115.919 114.554 -0.071 0.000 2.923 167 T HA 0.536 nan 4.350 nan 0.000 0.311 167 T C -1.954 172.672 174.700 -0.123 0.000 1.183 167 T CA 0.216 62.275 62.100 -0.070 0.000 1.020 167 T CB 1.475 70.299 68.868 -0.072 0.000 1.165 167 T HN -0.121 8.049 8.240 -0.117 0.000 0.482 168 M N 5.875 125.410 119.600 -0.108 0.000 2.122 168 M HA 0.610 nan 4.480 nan 0.000 0.269 168 M C -2.954 173.301 176.300 -0.076 0.000 0.954 168 M CA -2.674 52.534 55.300 -0.153 0.000 0.998 168 M CB 3.985 36.469 32.600 -0.194 0.000 1.755 168 M HN 0.504 8.749 8.290 -0.076 0.000 0.459 169 P HA 0.214 nan 4.420 nan 0.000 0.279 169 P C -1.803 175.456 177.300 -0.068 0.000 1.239 169 P CA -0.745 62.315 63.100 -0.066 0.000 0.789 169 P CB 0.533 32.189 31.700 -0.075 0.000 0.933 170 N N 2.187 120.843 118.700 -0.073 0.000 2.469 170 N HA 0.055 nan 4.740 nan 0.000 0.239 170 N C -0.254 175.159 175.510 -0.163 0.000 1.053 170 N CA -1.112 51.857 53.050 -0.135 0.000 0.937 170 N CB 0.472 38.886 38.487 -0.123 0.000 1.163 170 N HN 0.118 8.463 8.380 -0.059 0.000 0.509 171 N N 4.839 123.427 118.700 -0.188 0.000 2.205 171 N HA 0.031 nan 4.740 nan 0.000 0.201 171 N C -0.306 175.073 175.510 -0.218 0.000 1.128 171 N CA 0.340 53.292 53.050 -0.163 0.000 0.867 171 N CB 1.649 40.068 38.487 -0.115 0.000 0.996 171 N HN 0.287 8.543 8.380 -0.205 0.000 0.503 172 D N 0.315 120.488 120.400 -0.379 0.000 2.451 172 D HA 0.151 nan 4.640 nan 0.000 0.259 172 D C -1.054 174.947 176.300 -0.498 0.000 1.201 172 D CA -0.458 53.224 54.000 -0.531 0.000 1.028 172 D CB 0.825 40.952 40.800 -1.122 0.000 1.095 172 D HN -0.560 7.678 8.370 -0.437 -0.131 0.539 173 N N -1.615 116.833 118.700 -0.421 0.000 2.320 173 N HA 0.027 nan 4.740 nan 0.000 0.237 173 N C -1.548 173.920 175.510 -0.071 0.000 1.129 173 N CA -0.020 52.927 53.050 -0.172 0.000 0.854 173 N CB -0.268 38.202 38.487 -0.029 0.000 1.083 173 N HN 0.265 8.400 8.380 -0.408 0.000 0.504 174 F N -3.699 116.233 119.950 -0.029 0.000 2.650 174 F HA 0.223 nan 4.527 nan 0.000 0.320 174 F C -1.774 174.001 175.800 -0.042 0.000 1.091 174 F CA -2.248 55.738 58.000 -0.023 0.000 0.962 174 F CB 2.100 41.095 39.000 -0.009 0.000 1.363 174 F HN -0.847 6.840 8.300 -0.897 0.074 0.482 175 D N 0.367 120.927 120.400 0.265 0.000 2.304 175 D HA 0.138 nan 4.640 nan 0.000 0.247 175 D C -0.862 175.566 176.300 0.214 0.000 1.089 175 D CA 0.003 54.102 54.000 0.165 0.000 0.910 175 D CB 1.217 42.102 40.800 0.141 0.000 1.199 175 D HN 0.067 8.596 8.370 0.266 0.000 0.426 176 K N 0.118 120.571 120.400 0.088 0.000 2.244 176 K HA 0.698 nan 4.320 nan 0.000 0.260 176 K C -1.482 175.174 176.600 0.094 0.000 0.951 176 K CA -1.237 55.032 56.287 -0.031 0.000 0.826 176 K CB 2.766 35.041 32.500 -0.375 0.000 1.108 176 K HN 0.285 8.587 8.250 0.086 0.000 0.433 177 L N 5.419 126.741 121.223 0.165 0.000 2.265 177 L HA 0.514 nan 4.340 nan 0.000 0.289 177 L C -2.164 174.880 176.870 0.290 0.000 1.033 177 L CA -1.002 54.004 54.840 0.276 0.000 0.814 177 L CB 1.677 43.889 42.059 0.256 0.000 1.203 177 L HN 0.430 8.796 8.230 0.227 0.000 0.423 178 Y N 7.485 128.080 120.300 0.492 0.000 2.331 178 Y HA 0.275 nan 4.550 nan 0.000 0.338 178 Y C -1.150 175.073 175.900 0.537 0.000 0.976 178 Y CA -1.055 57.371 58.100 0.543 0.000 1.137 178 Y CB 2.056 40.817 38.460 0.501 0.000 1.172 178 Y HN 1.010 9.675 8.280 0.642 0.000 0.478 179 I N 5.215 126.153 120.570 0.614 0.000 2.315 179 I HA 0.349 nan 4.170 nan 0.000 0.291 179 I C -1.085 175.256 176.117 0.374 0.000 1.006 179 I CA -2.000 59.505 61.300 0.341 0.000 1.265 179 I CB -0.296 37.820 38.000 0.194 0.000 1.387 179 I HN 0.381 9.008 8.210 0.694 0.000 0.475 180 W N 2.383 123.807 121.300 0.207 0.000 3.335 180 W HA 0.794 nan 4.660 nan 0.000 0.335 180 W C -2.497 174.088 176.519 0.110 0.000 1.164 180 W CA -1.986 55.438 57.345 0.131 0.000 1.010 180 W CB 2.257 31.784 29.460 0.111 0.000 1.524 180 W HN 0.573 8.540 8.180 -0.354 0.000 0.605 181 G N -3.376 105.699 108.800 0.457 0.000 2.619 181 G HA2 0.705 nan 3.960 nan 0.000 0.305 181 G HA3 0.705 nan 3.960 nan 0.000 0.305 181 G C -3.284 171.797 174.900 0.301 0.000 1.330 181 G CA -0.072 45.172 45.100 0.239 0.000 0.789 181 G HN 0.014 8.663 8.290 0.598 0.000 0.487 182 I N -1.486 119.165 120.570 0.134 0.000 2.802 182 I HA 0.627 nan 4.170 nan 0.000 0.298 182 I C -2.674 173.330 176.117 -0.187 0.000 1.176 182 I CA -1.933 59.356 61.300 -0.019 0.000 1.025 182 I CB 3.969 41.977 38.000 0.012 0.000 1.243 182 I HN 0.063 8.326 8.210 0.087 0.000 0.424 183 H N 8.764 127.619 119.070 -0.358 0.000 2.467 183 H HA 0.360 nan 4.556 nan 0.000 0.326 183 H C -1.529 173.624 175.328 -0.293 0.000 1.094 183 H CA -1.542 54.320 56.048 -0.310 0.000 1.253 183 H CB 2.158 31.773 29.762 -0.244 0.000 1.439 183 H HN 0.130 8.294 8.280 -0.193 0.000 0.479 184 H N 7.497 126.353 119.070 -0.358 0.000 2.661 184 H HA 0.384 nan 4.556 nan 0.000 0.290 184 H C -2.096 173.010 175.328 -0.369 0.000 1.082 184 H CA -2.158 53.745 56.048 -0.240 0.000 1.234 184 H CB 0.688 30.391 29.762 -0.098 0.000 1.387 184 H HN 0.542 8.590 8.280 -0.387 0.000 0.476 185 P HA -0.046 nan 4.420 nan 0.000 0.270 185 P C -0.226 177.120 177.300 0.076 0.000 1.223 185 P CA 0.302 63.423 63.100 0.034 0.000 0.785 185 P CB 0.782 32.613 31.700 0.217 0.000 0.923 186 S N -0.614 115.153 115.700 0.112 0.000 2.406 186 S HA -0.081 nan 4.470 nan 0.000 0.224 186 S C -0.813 173.843 174.600 0.093 0.000 1.030 186 S CA 2.807 61.065 58.200 0.097 0.000 0.958 186 S CB 0.507 63.772 63.200 0.108 0.000 0.811 186 S HN -0.011 8.852 8.310 0.156 -0.459 0.489 187 T N -6.161 108.457 114.554 0.106 0.000 2.906 187 T HA 0.277 nan 4.350 nan 0.000 0.295 187 T C 0.100 174.856 174.700 0.093 0.000 1.061 187 T CA -2.119 60.035 62.100 0.089 0.000 1.000 187 T CB 3.276 72.194 68.868 0.085 0.000 1.103 187 T HN -0.658 7.658 8.240 0.128 0.000 0.486 188 N N 2.249 120.995 118.700 0.076 0.000 2.223 188 N HA -0.419 nan 4.740 nan 0.000 0.185 188 N C 1.735 177.289 175.510 0.074 0.000 1.016 188 N CA 3.999 57.094 53.050 0.074 0.000 0.863 188 N CB -0.282 38.240 38.487 0.057 0.000 0.983 188 N HN 0.538 8.958 8.380 0.066 0.000 0.429 189 Q N 0.328 120.168 119.800 0.066 0.000 2.020 189 Q HA -0.283 nan 4.340 nan 0.000 0.202 189 Q C 1.614 177.653 176.000 0.065 0.000 0.982 189 Q CA 3.534 59.372 55.803 0.057 0.000 0.838 189 Q CB -0.495 28.273 28.738 0.051 0.000 0.899 189 Q HN 0.305 8.599 8.270 0.064 0.015 0.423 190 E N -0.403 119.851 120.200 0.090 0.000 2.097 190 E HA -0.480 nan 4.350 nan 0.000 0.196 190 E C 2.055 178.727 176.600 0.120 0.000 1.000 190 E CA 3.089 59.556 56.400 0.112 0.000 0.804 190 E CB -0.232 29.569 29.700 0.167 0.000 0.740 190 E HN -0.523 7.828 8.360 0.094 0.065 0.454 191 Q N -1.135 118.761 119.800 0.160 0.000 2.002 191 Q HA -0.326 nan 4.340 nan 0.000 0.204 191 Q C 2.343 178.419 176.000 0.128 0.000 0.988 191 Q CA 3.127 59.061 55.803 0.219 0.000 0.843 191 Q CB -0.302 28.547 28.738 0.184 0.000 0.908 191 Q HN -0.168 8.114 8.270 0.146 0.076 0.420 192 T N -2.590 112.010 114.554 0.077 0.000 2.867 192 T HA -0.233 nan 4.350 nan 0.000 0.268 192 T C 2.948 177.648 174.700 -0.000 0.000 1.057 192 T CA 3.705 65.832 62.100 0.044 0.000 1.136 192 T CB -1.060 67.833 68.868 0.042 0.000 0.874 192 T HN -0.138 8.149 8.240 0.078 0.000 0.466 193 S N 3.774 119.464 115.700 -0.017 0.000 2.368 193 S HA -0.355 nan 4.470 nan 0.000 0.225 193 S C 2.033 176.550 174.600 -0.138 0.000 1.030 193 S CA 3.754 61.923 58.200 -0.053 0.000 0.999 193 S CB -0.163 63.016 63.200 -0.035 0.000 0.844 193 S HN 0.160 8.476 8.310 0.010 0.000 0.459 194 L N -0.152 120.910 121.223 -0.268 0.000 2.168 194 L HA -0.137 nan 4.340 nan 0.000 0.203 194 L C 1.228 177.740 176.870 -0.597 0.000 1.078 194 L CA 3.233 57.725 54.840 -0.580 0.000 0.780 194 L CB 0.840 42.286 42.059 -1.022 0.000 0.939 194 L HN -0.155 7.952 8.230 -0.205 0.000 0.451 195 Y N -6.437 113.873 120.300 0.016 0.000 2.557 195 Y HA 0.062 nan 4.550 nan 0.000 0.247 195 Y C 0.687 176.544 175.900 -0.071 0.000 1.164 195 Y CA 0.145 58.182 58.100 -0.106 0.000 1.218 195 Y CB -0.451 37.836 38.460 -0.289 0.000 1.210 195 Y HN 0.326 8.455 8.280 -0.252 0.000 0.529 196 V N -2.264 117.690 119.914 0.066 0.000 0.565 196 V HA -0.647 nan 4.120 nan 0.000 0.092 196 V C 0.568 176.698 176.094 0.060 0.000 1.978 196 V CA 2.984 65.323 62.300 0.067 0.000 3.460 196 V CB -1.214 30.668 31.823 0.098 0.000 0.751 196 V HN -0.336 7.780 8.190 0.016 0.083 0.781 197 Q N -0.363 119.467 119.800 0.050 0.000 2.304 197 Q HA -0.073 nan 4.340 nan 0.000 0.301 197 Q C -0.276 175.749 176.000 0.042 0.000 1.063 197 Q CA 0.200 56.023 55.803 0.032 0.000 0.947 197 Q CB 0.472 29.209 28.738 -0.002 0.000 1.201 197 Q HN -0.140 8.121 8.270 0.049 0.039 0.389 198 A N 3.338 126.180 122.820 0.038 0.000 2.206 198 A HA -0.076 nan 4.320 nan 0.000 0.211 198 A C -0.710 176.897 177.584 0.039 0.000 1.158 198 A CA 1.314 53.378 52.037 0.045 0.000 0.761 198 A CB 0.202 19.225 19.000 0.038 0.000 0.801 198 A HN 0.177 8.346 8.150 0.033 0.000 0.473 199 S N -2.850 112.861 115.700 0.019 0.000 2.776 199 S HA 0.115 nan 4.470 nan 0.000 0.284 199 S C -0.697 173.885 174.600 -0.030 0.000 1.160 199 S CA -0.655 57.548 58.200 0.005 0.000 1.051 199 S CB 1.233 64.437 63.200 0.007 0.000 1.037 199 S HN -0.688 7.575 8.310 0.013 0.054 0.485 200 G N 2.043 110.804 108.800 -0.066 0.000 2.588 200 G HA2 0.265 nan 3.960 nan 0.000 0.278 200 G HA3 0.265 nan 3.960 nan 0.000 0.278 200 G C -1.864 172.975 174.900 -0.102 0.000 1.307 200 G CA -0.485 44.531 45.100 -0.141 0.000 1.016 200 G HN 0.049 8.310 8.290 -0.048 0.000 0.503 201 R N -1.827 118.603 120.500 -0.117 0.000 2.764 201 R HA 0.204 nan 4.340 nan 0.000 0.250 201 R C -2.155 174.087 176.300 -0.098 0.000 1.122 201 R CA 0.406 56.456 56.100 -0.084 0.000 1.022 201 R CB 3.156 33.422 30.300 -0.058 0.000 1.266 201 R HN -0.284 7.890 8.270 -0.161 0.000 0.454 202 V N 7.098 126.949 119.914 -0.104 0.000 2.487 202 V HA 0.655 nan 4.120 nan 0.000 0.298 202 V C -1.886 174.093 176.094 -0.191 0.000 1.028 202 V CA -1.107 61.103 62.300 -0.151 0.000 0.860 202 V CB 2.765 34.506 31.823 -0.136 0.000 0.991 202 V HN 0.788 8.925 8.190 -0.089 0.000 0.427 203 T N 9.749 124.177 114.554 -0.211 0.000 2.791 203 T HA 0.615 nan 4.350 nan 0.000 0.288 203 T C -1.841 172.675 174.700 -0.308 0.000 0.999 203 T CA -0.685 61.289 62.100 -0.208 0.000 0.952 203 T CB 0.888 69.681 68.868 -0.125 0.000 0.938 203 T HN 0.682 8.813 8.240 -0.182 0.000 0.444 204 V N 7.857 127.533 119.914 -0.397 0.000 2.448 204 V HA 0.818 nan 4.120 nan 0.000 0.295 204 V C -1.869 174.093 176.094 -0.221 0.000 1.025 204 V CA -1.639 60.393 62.300 -0.446 0.000 0.859 204 V CB 1.898 33.176 31.823 -0.908 0.000 0.988 204 V HN 0.912 8.901 8.190 -0.334 0.000 0.431 205 S N 5.977 121.584 115.700 -0.156 0.000 2.638 205 S HA 0.868 nan 4.470 nan 0.000 0.274 205 S C -1.380 173.183 174.600 -0.060 0.000 1.157 205 S CA -1.626 56.523 58.200 -0.085 0.000 0.826 205 S CB 3.307 66.462 63.200 -0.076 0.000 1.139 205 S HN 0.603 8.810 8.310 -0.172 0.000 0.474 206 T N -5.107 109.428 114.554 -0.031 0.000 2.645 206 T HA 0.587 nan 4.350 nan 0.000 0.273 206 T C -0.058 174.632 174.700 -0.016 0.000 0.960 206 T CA -1.857 60.233 62.100 -0.017 0.000 1.051 206 T CB 2.776 71.650 68.868 0.011 0.000 1.366 206 T HN 0.338 8.561 8.240 -0.027 0.000 0.536 207 R N -0.394 120.100 120.500 -0.011 0.000 2.189 207 R HA -0.109 nan 4.340 nan 0.000 0.218 207 R C 1.675 177.972 176.300 -0.006 0.000 1.074 207 R CA 2.661 58.754 56.100 -0.011 0.000 0.991 207 R CB 0.534 30.828 30.300 -0.010 0.000 0.883 207 R HN 0.222 8.962 8.270 -0.007 -0.474 0.457 208 R N -3.149 117.351 120.500 0.001 0.000 2.189 208 R HA -0.013 nan 4.340 nan 0.000 0.203 208 R C 0.117 176.418 176.300 0.001 0.000 1.012 208 R CA 1.108 57.211 56.100 0.005 0.000 1.015 208 R CB 0.800 31.110 30.300 0.017 0.000 0.938 208 R HN 0.105 8.342 8.270 0.005 0.036 0.472 209 S N -2.734 112.964 115.700 -0.004 0.000 2.671 209 S HA 0.323 nan 4.470 nan 0.000 0.277 209 S C -2.224 172.363 174.600 -0.022 0.000 1.165 209 S CA -1.116 57.078 58.200 -0.011 0.000 0.822 209 S CB 2.617 65.811 63.200 -0.009 0.000 1.150 209 S HN -0.553 7.754 8.310 -0.004 0.000 0.479 210 Q N -3.538 116.244 119.800 -0.029 0.000 2.386 210 Q HA 0.563 nan 4.340 nan 0.000 0.274 210 Q C -1.693 174.283 176.000 -0.041 0.000 1.011 210 Q CA -0.475 55.303 55.803 -0.043 0.000 0.867 210 Q CB 3.329 32.040 28.738 -0.046 0.000 1.409 210 Q HN 0.050 8.304 8.270 -0.027 0.000 0.395 211 Q N 0.818 120.590 119.800 -0.048 0.000 2.292 211 Q HA 0.390 nan 4.340 nan 0.000 0.270 211 Q C -1.835 174.119 176.000 -0.076 0.000 1.024 211 Q CA -0.468 55.313 55.803 -0.036 0.000 0.768 211 Q CB 4.180 32.953 28.738 0.058 0.000 1.250 211 Q HN 0.532 8.759 8.270 -0.072 0.000 0.447 212 T N 6.359 120.868 114.554 -0.075 0.000 2.786 212 T HA 0.688 nan 4.350 nan 0.000 0.283 212 T C -0.985 173.666 174.700 -0.082 0.000 0.992 212 T CA -0.637 61.411 62.100 -0.086 0.000 0.954 212 T CB 0.613 69.440 68.868 -0.067 0.000 0.934 212 T HN 0.101 8.304 8.240 -0.063 0.000 0.440 213 I N 6.868 127.383 120.570 -0.092 0.000 2.474 213 I HA 0.346 nan 4.170 nan 0.000 0.294 213 I C -1.960 174.136 176.117 -0.035 0.000 1.005 213 I CA -1.728 59.522 61.300 -0.085 0.000 1.113 213 I CB 3.478 41.358 38.000 -0.200 0.000 1.289 213 I HN 0.913 9.066 8.210 -0.095 0.000 0.436 214 I N 0.504 121.076 120.570 0.004 0.000 2.530 214 I HA 0.670 nan 4.170 nan 0.000 0.297 214 I C -2.093 174.063 176.117 0.065 0.000 1.011 214 I CA -3.863 57.441 61.300 0.007 0.000 1.107 214 I CB 1.823 39.826 38.000 0.005 0.000 1.285 214 I HN -0.099 8.126 8.210 0.024 0.000 0.436 215 P HA 0.062 nan 4.420 nan 0.000 0.274 215 P C -2.198 175.250 177.300 0.247 0.000 1.260 215 P CA -0.434 62.741 63.100 0.126 0.000 0.793 215 P CB 0.789 32.467 31.700 -0.037 0.000 1.048 216 N N -1.262 117.700 118.700 0.436 0.000 2.519 216 N HA 0.274 nan 4.740 nan 0.000 0.286 216 N C -0.879 174.690 175.510 0.099 0.000 1.079 216 N CA -0.522 52.608 53.050 0.132 0.000 0.878 216 N CB 3.081 41.538 38.487 -0.049 0.000 1.375 216 N HN 0.212 9.230 8.380 1.063 0.000 0.514 217 I N 2.507 123.121 120.570 0.074 0.000 2.428 217 I HA 0.293 nan 4.170 nan 0.000 0.289 217 I C 0.177 176.319 176.117 0.041 0.000 1.019 217 I CA 0.462 61.803 61.300 0.068 0.000 1.351 217 I CB 0.533 38.577 38.000 0.073 0.000 1.412 217 I HN 0.399 8.648 8.210 0.065 0.000 0.513 218 G N 5.371 114.196 108.800 0.042 0.000 2.340 218 G HA2 -0.121 nan 3.960 nan 0.000 0.300 218 G HA3 -0.121 nan 3.960 nan 0.000 0.300 218 G C -2.619 172.303 174.900 0.037 0.000 1.488 218 G CA -0.319 44.800 45.100 0.032 0.000 0.878 218 G HN -0.088 8.235 8.290 0.054 0.000 0.618 219 S N 0.665 116.390 115.700 0.042 0.000 2.489 219 S HA 0.519 nan 4.470 nan 0.000 0.277 219 S C -0.556 174.069 174.600 0.041 0.000 1.230 219 S CA -0.269 57.964 58.200 0.056 0.000 1.053 219 S CB 0.860 64.101 63.200 0.069 0.000 0.955 219 S HN 0.034 8.367 8.310 0.038 0.000 0.488 220 R N 4.222 124.749 120.500 0.044 0.000 2.810 220 R HA 0.579 nan 4.340 nan 0.000 0.245 220 R C -2.220 174.119 176.300 0.065 0.000 1.168 220 R CA -2.907 53.212 56.100 0.031 0.000 1.096 220 R CB -0.257 30.048 30.300 0.009 0.000 1.259 220 R HN -0.319 7.982 8.270 0.052 0.000 0.518 221 P HA -0.067 nan 4.420 nan 0.000 0.268 221 P C -0.679 176.719 177.300 0.162 0.000 1.205 221 P CA -0.468 62.694 63.100 0.103 0.000 0.771 221 P CB 0.458 32.196 31.700 0.063 0.000 0.858 222 W N 2.342 123.632 121.300 -0.016 0.000 2.607 222 W HA -0.095 nan 4.660 nan 0.000 0.336 222 W C -1.433 175.070 176.519 -0.026 0.000 1.439 222 W CA 1.341 58.676 57.345 -0.017 0.000 1.346 222 W CB 0.360 29.813 29.460 -0.011 0.000 1.425 222 W HN 0.084 8.478 8.180 0.356 0.000 0.565 223 V N 9.663 129.531 119.914 -0.076 0.000 2.482 223 V HA 0.171 nan 4.120 nan 0.000 0.295 223 V C -0.576 175.368 176.094 -0.251 0.000 1.026 223 V CA -1.008 61.238 62.300 -0.091 0.000 0.856 223 V CB 2.060 33.837 31.823 -0.077 0.000 1.001 223 V HN 0.585 8.545 8.190 -0.205 0.107 0.424 224 R N 7.249 127.643 120.500 -0.177 0.000 3.405 224 R HA -0.366 nan 4.340 nan 0.000 0.258 224 R C -0.439 175.624 176.300 -0.395 0.000 1.030 224 R CA 0.554 56.538 56.100 -0.193 0.000 0.691 224 R CB -1.381 28.838 30.300 -0.135 0.000 1.093 224 R HN 0.819 9.057 8.270 -0.054 0.000 0.448 225 G N -6.667 101.645 108.800 -0.813 0.000 2.176 225 G HA2 -0.387 nan 3.960 nan 0.000 0.253 225 G HA3 -0.387 nan 3.960 nan 0.000 0.253 225 G C -1.332 172.621 174.900 -1.580 0.000 0.979 225 G CA -0.003 44.304 45.100 -1.322 0.000 0.641 225 G HN -0.131 7.622 8.290 -0.865 0.017 0.530 226 L N -1.134 119.454 121.223 -1.058 0.000 2.381 226 L HA 0.325 nan 4.340 nan 0.000 0.268 226 L C -0.092 176.575 176.870 -0.339 0.000 0.997 226 L CA -1.086 53.388 54.840 -0.610 0.000 0.818 226 L CB 2.730 44.505 42.059 -0.474 0.000 1.310 226 L HN -0.422 7.097 8.230 -0.868 0.190 0.416 227 S N 1.830 117.450 115.700 -0.133 0.000 2.535 227 S HA -0.017 nan 4.470 nan 0.000 0.214 227 S C -0.373 174.239 174.600 0.020 0.000 0.980 227 S CA 1.224 59.429 58.200 0.010 0.000 0.907 227 S CB 0.629 63.888 63.200 0.099 0.000 0.790 227 S HN 0.650 8.886 8.310 -0.123 0.000 0.510 228 S N 2.670 118.388 115.700 0.029 0.000 2.645 228 S HA 0.360 nan 4.470 nan 0.000 0.266 228 S C -0.631 174.038 174.600 0.116 0.000 1.258 228 S CA 0.044 58.299 58.200 0.092 0.000 0.990 228 S CB 1.051 64.386 63.200 0.226 0.000 0.967 228 S HN -0.292 8.020 8.310 0.003 0.000 0.556 229 R N -2.431 118.181 120.500 0.188 0.000 2.739 229 R HA 0.694 nan 4.340 nan 0.000 0.271 229 R C -2.146 174.348 176.300 0.324 0.000 1.010 229 R CA -2.033 54.223 56.100 0.260 0.000 0.897 229 R CB 4.548 34.950 30.300 0.171 0.000 1.236 229 R HN -0.323 8.013 8.270 0.110 0.000 0.466 230 I N -3.373 117.393 120.570 0.327 0.000 2.509 230 I HA 0.772 nan 4.170 nan 0.000 0.293 230 I C -1.375 174.829 176.117 0.145 0.000 1.020 230 I CA -2.118 59.279 61.300 0.162 0.000 1.088 230 I CB 2.744 40.778 38.000 0.058 0.000 1.267 230 I HN 0.276 8.709 8.210 0.372 0.000 0.430 231 S N 4.334 120.088 115.700 0.091 0.000 2.489 231 S HA 0.625 nan 4.470 nan 0.000 0.291 231 S C -0.943 173.511 174.600 -0.244 0.000 1.151 231 S CA -0.839 57.351 58.200 -0.016 0.000 1.082 231 S CB 1.247 64.496 63.200 0.080 0.000 1.019 231 S HN 0.064 8.393 8.310 0.032 0.000 0.492 232 I N 3.862 124.195 120.570 -0.396 0.000 2.396 232 I HA 0.368 nan 4.170 nan 0.000 0.292 232 I C -1.449 174.173 176.117 -0.825 0.000 0.999 232 I CA -1.292 59.725 61.300 -0.472 0.000 1.310 232 I CB -0.310 37.475 38.000 -0.358 0.000 1.404 232 I HN 0.262 8.297 8.210 -0.291 0.000 0.496 233 Y N 4.003 123.937 120.300 -0.610 0.000 2.634 233 Y HA 0.306 nan 4.550 nan 0.000 0.340 233 Y C -1.945 173.548 175.900 -0.679 0.000 1.058 233 Y CA -1.763 55.855 58.100 -0.804 0.000 1.081 233 Y CB 4.517 42.039 38.460 -1.563 0.000 1.295 233 Y HN 0.541 8.459 8.280 -0.604 0.000 0.487 234 W N -3.416 117.689 121.300 -0.324 0.000 3.127 234 W HA 0.688 nan 4.660 nan 0.000 0.330 234 W C -2.086 174.557 176.519 0.205 0.000 1.187 234 W CA -2.077 55.227 57.345 -0.067 0.000 1.198 234 W CB 3.088 32.519 29.460 -0.048 0.000 1.408 234 W HN -0.007 7.865 8.180 -0.514 0.000 0.529 235 T N 2.838 117.733 114.554 0.568 0.000 2.921 235 T HA 0.323 nan 4.350 nan 0.000 0.297 235 T C -1.865 173.144 174.700 0.515 0.000 1.013 235 T CA -0.400 61.959 62.100 0.433 0.000 0.990 235 T CB 2.757 71.915 68.868 0.484 0.000 1.023 235 T HN 0.689 9.338 8.240 0.681 0.000 0.447 236 I N 5.115 125.935 120.570 0.417 0.000 2.392 236 I HA 0.663 nan 4.170 nan 0.000 0.295 236 I C -0.776 175.512 176.117 0.285 0.000 0.985 236 I CA -0.468 61.058 61.300 0.376 0.000 1.221 236 I CB 1.782 39.991 38.000 0.349 0.000 1.366 236 I HN 0.171 8.565 8.210 0.306 0.000 0.467 237 V N 8.037 128.116 119.914 0.275 0.000 2.384 237 V HA 0.264 nan 4.120 nan 0.000 0.287 237 V C -1.020 175.139 176.094 0.108 0.000 1.020 237 V CA -1.717 60.700 62.300 0.195 0.000 0.850 237 V CB 1.263 33.248 31.823 0.270 0.000 0.987 237 V HN 0.907 9.161 8.190 0.285 0.107 0.436 238 K N 6.983 127.425 120.400 0.070 0.000 2.107 238 K HA 0.401 nan 4.320 nan 0.000 0.251 238 K C -2.176 174.413 176.600 -0.019 0.000 1.012 238 K CA -1.978 54.331 56.287 0.035 0.000 0.920 238 K CB -0.069 32.454 32.500 0.037 0.000 1.033 238 K HN 0.259 8.550 8.250 0.069 0.000 0.478 239 P HA -0.213 nan 4.420 nan 0.000 0.268 239 P C -0.599 176.658 177.300 -0.071 0.000 1.204 239 P CA 0.961 63.998 63.100 -0.105 0.000 0.768 239 P CB -0.255 31.381 31.700 -0.107 0.000 0.842 240 G N 3.916 112.665 108.800 -0.084 0.000 2.225 240 G HA2 -0.513 nan 3.960 nan 0.000 0.254 240 G HA3 -0.513 nan 3.960 nan 0.000 0.254 240 G C -0.898 173.975 174.900 -0.045 0.000 0.988 240 G CA 0.184 45.248 45.100 -0.060 0.000 0.625 240 G HN 0.351 8.572 8.290 -0.116 0.000 0.527 241 D N -0.313 120.065 120.400 -0.035 0.000 2.469 241 D HA 0.275 nan 4.640 nan 0.000 0.278 241 D C -1.582 174.704 176.300 -0.024 0.000 1.231 241 D CA -0.500 53.489 54.000 -0.019 0.000 1.075 241 D CB 2.832 43.633 40.800 0.002 0.000 1.121 241 D HN -0.599 7.674 8.370 -0.041 0.073 0.571 242 V N -2.111 117.793 119.914 -0.017 0.000 2.969 242 V HA 0.423 nan 4.120 nan 0.000 0.304 242 V C -2.046 174.027 176.094 -0.034 0.000 1.192 242 V CA -1.669 60.613 62.300 -0.030 0.000 0.962 242 V CB 3.372 35.170 31.823 -0.040 0.000 1.045 242 V HN -0.197 7.987 8.190 -0.010 0.000 0.428 243 L N 8.474 129.663 121.223 -0.057 0.000 2.307 243 L HA 0.575 nan 4.340 nan 0.000 0.282 243 L C -1.845 174.972 176.870 -0.088 0.000 1.051 243 L CA -0.788 53.989 54.840 -0.104 0.000 0.804 243 L CB 2.763 44.671 42.059 -0.251 0.000 1.197 243 L HN 0.386 8.477 8.230 -0.055 0.106 0.431 244 V N 7.469 127.328 119.914 -0.092 0.000 2.483 244 V HA 0.550 nan 4.120 nan 0.000 0.297 244 V C -1.519 174.512 176.094 -0.104 0.000 1.027 244 V CA -1.137 61.118 62.300 -0.074 0.000 0.855 244 V CB 2.256 34.041 31.823 -0.062 0.000 0.995 244 V HN 0.555 8.683 8.190 -0.103 0.000 0.424 245 I N 7.377 127.907 120.570 -0.067 0.000 2.378 245 I HA 0.568 nan 4.170 nan 0.000 0.291 245 I C -2.256 173.846 176.117 -0.026 0.000 0.992 245 I CA -1.011 60.228 61.300 -0.101 0.000 1.154 245 I CB 1.983 39.977 38.000 -0.011 0.000 1.315 245 I HN 0.443 8.644 8.210 -0.015 0.000 0.448 246 N N 8.052 126.708 118.700 -0.074 0.000 2.430 246 N HA 0.542 nan 4.740 nan 0.000 0.290 246 N C -2.568 172.927 175.510 -0.026 0.000 1.063 246 N CA -0.539 52.499 53.050 -0.020 0.000 0.883 246 N CB 3.440 41.905 38.487 -0.038 0.000 1.465 246 N HN 0.627 8.914 8.380 -0.155 0.000 0.493 247 S N 3.530 119.254 115.700 0.040 0.000 2.556 247 S HA 0.569 nan 4.470 nan 0.000 0.271 247 S C -2.601 172.074 174.600 0.125 0.000 1.135 247 S CA -1.201 57.022 58.200 0.038 0.000 0.858 247 S CB 2.962 66.179 63.200 0.028 0.000 1.114 247 S HN 0.655 8.913 8.310 0.089 0.105 0.468 248 N N 2.947 121.680 118.700 0.055 0.000 2.241 248 N HA 0.292 nan 4.740 nan 0.000 0.238 248 N C -1.069 174.334 175.510 -0.179 0.000 1.244 248 N CA -1.411 51.677 53.050 0.064 0.000 0.880 248 N CB 2.389 40.891 38.487 0.026 0.000 1.179 248 N HN -0.169 8.196 8.380 -0.025 0.000 0.513 249 G N -1.329 107.225 108.800 -0.410 0.000 2.318 249 G HA2 -0.110 nan 3.960 nan 0.000 0.302 249 G HA3 -0.110 nan 3.960 nan 0.000 0.302 249 G C -1.850 172.658 174.900 -0.653 0.000 1.633 249 G CA 0.044 44.624 45.100 -0.866 0.000 0.965 249 G HN -0.498 7.637 8.290 -0.155 0.062 0.698 250 N N -3.739 114.309 118.700 -1.087 0.000 2.948 250 N HA -0.460 nan 4.740 nan 0.000 0.239 250 N C -0.920 174.351 175.510 -0.399 0.000 0.954 250 N CA 1.753 54.208 53.050 -0.992 0.000 0.941 250 N CB -0.656 37.464 38.487 -0.612 0.000 1.101 250 N HN 0.501 8.020 8.380 -1.434 0.000 0.579 251 L N -0.138 120.962 121.223 -0.205 0.000 2.410 251 L HA 0.134 nan 4.340 nan 0.000 0.273 251 L C -1.717 175.109 176.870 -0.073 0.000 1.144 251 L CA 0.779 55.561 54.840 -0.096 0.000 0.863 251 L CB 0.619 42.620 42.059 -0.096 0.000 1.140 251 L HN -0.872 7.213 8.230 -0.166 0.046 0.463 252 I N 7.605 128.154 120.570 -0.034 0.000 2.287 252 I HA 0.241 nan 4.170 nan 0.000 0.290 252 I C -1.266 174.862 176.117 0.018 0.000 1.069 252 I CA -2.489 58.797 61.300 -0.024 0.000 1.237 252 I CB -1.709 36.296 38.000 0.008 0.000 1.418 252 I HN 0.095 8.225 8.210 0.034 0.100 0.481 253 A N 8.987 131.731 122.820 -0.127 0.000 2.322 253 A HA 0.483 nan 4.320 nan 0.000 0.269 253 A C -2.633 174.958 177.584 0.012 0.000 1.094 253 A CA -2.646 49.275 52.037 -0.192 0.000 0.807 253 A CB 0.061 18.643 19.000 -0.698 0.000 1.047 253 A HN 0.823 8.860 8.150 -0.189 0.000 0.487 254 P HA 0.185 nan 4.420 nan 0.000 0.274 254 P C -0.675 176.751 177.300 0.211 0.000 1.231 254 P CA -0.267 62.970 63.100 0.228 0.000 0.790 254 P CB 0.699 32.623 31.700 0.374 0.000 0.951 255 R N -0.991 119.772 120.500 0.438 0.000 2.334 255 R HA 0.151 nan 4.340 nan 0.000 0.216 255 R C -0.478 176.168 176.300 0.577 0.000 0.905 255 R CA 0.434 56.844 56.100 0.516 0.000 1.064 255 R CB 1.110 31.702 30.300 0.487 0.000 1.046 255 R HN -0.215 8.353 8.270 0.498 0.000 0.508 256 G N -3.219 105.908 108.800 0.545 0.000 2.404 256 G HA2 0.168 nan 3.960 nan 0.000 0.253 256 G HA3 0.168 nan 3.960 nan 0.000 0.253 256 G C -3.086 171.776 174.900 -0.064 0.000 1.253 256 G CA 0.279 45.450 45.100 0.117 0.000 0.917 256 G HN -0.511 8.106 8.290 0.639 0.056 0.480 257 Y N -4.651 115.246 120.300 -0.672 0.000 2.545 257 Y HA 0.925 nan 4.550 nan 0.000 0.348 257 Y C -1.981 173.614 175.900 -0.508 0.000 1.002 257 Y CA -3.256 54.517 58.100 -0.544 0.000 1.039 257 Y CB 2.713 40.769 38.460 -0.674 0.000 1.271 257 Y HN -0.083 7.443 8.280 -1.256 0.000 0.467 258 F N 0.979 121.014 119.950 0.142 0.000 2.385 258 F HA 0.443 nan 4.527 nan 0.000 0.336 258 F C -0.679 175.242 175.800 0.203 0.000 1.100 258 F CA -0.592 57.505 58.000 0.160 0.000 1.116 258 F CB 1.938 41.046 39.000 0.181 0.000 1.166 258 F HN 0.601 9.216 8.300 0.525 0.000 0.511 259 K N 1.115 121.668 120.400 0.255 0.000 2.130 259 K HA 0.603 nan 4.320 nan 0.000 0.268 259 K C -0.931 175.721 176.600 0.088 0.000 0.983 259 K CA -1.182 55.211 56.287 0.176 0.000 0.893 259 K CB 1.300 33.752 32.500 -0.080 0.000 1.066 259 K HN 0.009 8.354 8.250 0.159 0.000 0.450 260 M N 3.372 123.016 119.600 0.075 0.000 2.367 260 M HA 0.243 nan 4.480 nan 0.000 0.339 260 M C -0.516 175.776 176.300 -0.013 0.000 1.177 260 M CA 0.084 55.406 55.300 0.036 0.000 1.068 260 M CB 1.836 34.475 32.600 0.066 0.000 1.602 260 M HN -0.372 7.985 8.290 0.112 0.000 0.457 261 R N -0.924 119.551 120.500 -0.042 0.000 2.885 261 R HA 0.398 nan 4.340 nan 0.000 0.260 261 R C -1.047 175.230 176.300 -0.039 0.000 1.107 261 R CA -1.587 54.485 56.100 -0.047 0.000 0.978 261 R CB 2.130 32.380 30.300 -0.082 0.000 1.227 261 R HN 0.128 8.366 8.270 -0.053 0.000 0.473 262 T N 1.987 116.523 114.554 -0.030 0.000 2.815 262 T HA 0.343 nan 4.350 nan 0.000 0.289 262 T C -1.068 173.618 174.700 -0.023 0.000 1.000 262 T CA -0.290 61.799 62.100 -0.018 0.000 0.958 262 T CB 0.331 69.199 68.868 -0.001 0.000 0.944 262 T HN 0.158 8.380 8.240 -0.031 0.000 0.442 263 G N 4.350 113.137 108.800 -0.022 0.000 2.664 263 G HA2 0.296 nan 3.960 nan 0.000 0.303 263 G HA3 0.296 nan 3.960 nan 0.000 0.303 263 G C -1.697 173.209 174.900 0.009 0.000 1.243 263 G CA 0.368 45.461 45.100 -0.013 0.000 0.826 263 G HN 0.024 8.302 8.290 -0.021 0.000 0.498 264 K N -0.637 119.784 120.400 0.035 0.000 2.446 264 K HA 0.168 nan 4.320 nan 0.000 0.203 264 K C 0.051 176.761 176.600 0.182 0.000 1.027 264 K CA -0.028 56.304 56.287 0.074 0.000 1.166 264 K CB -0.389 32.149 32.500 0.063 0.000 0.869 264 K HN 0.334 8.603 8.250 0.032 0.000 0.504 265 S N 1.365 117.139 115.700 0.123 0.000 2.603 265 S HA 0.117 nan 4.470 nan 0.000 0.268 265 S C -0.443 174.307 174.600 0.250 0.000 1.317 265 S CA 0.847 59.148 58.200 0.169 0.000 1.012 265 S CB 0.639 63.810 63.200 -0.049 0.000 0.926 265 S HN -0.443 7.823 8.310 0.043 0.070 0.539 266 S N 0.438 116.315 115.700 0.295 0.000 2.727 266 S HA 0.330 nan 4.470 nan 0.000 0.278 266 S C -2.390 172.296 174.600 0.145 0.000 1.186 266 S CA -1.238 57.093 58.200 0.219 0.000 0.836 266 S CB 1.944 65.314 63.200 0.284 0.000 1.186 266 S HN 0.280 8.768 8.310 0.297 0.000 0.499 267 I N -0.408 120.190 120.570 0.047 0.000 2.934 267 I HA 0.740 nan 4.170 nan 0.000 0.306 267 I C -2.325 173.780 176.117 -0.019 0.000 1.110 267 I CA -2.115 59.171 61.300 -0.023 0.000 1.019 267 I CB 3.946 41.880 38.000 -0.110 0.000 1.227 267 I HN -0.063 8.181 8.210 0.057 0.000 0.434 268 M N 6.266 125.853 119.600 -0.022 0.000 2.371 268 M HA 0.373 nan 4.480 nan 0.000 0.287 268 M C -2.415 173.876 176.300 -0.014 0.000 1.149 268 M CA -0.613 54.676 55.300 -0.019 0.000 0.929 268 M CB 4.372 36.953 32.600 -0.032 0.000 1.683 268 M HN 0.833 9.119 8.290 -0.007 0.000 0.470 269 R N 4.066 124.560 120.500 -0.011 0.000 2.265 269 R HA 0.677 nan 4.340 nan 0.000 0.319 269 R C -1.332 174.961 176.300 -0.011 0.000 1.006 269 R CA -0.325 55.769 56.100 -0.009 0.000 0.880 269 R CB 1.202 31.497 30.300 -0.009 0.000 1.077 269 R HN 0.351 8.615 8.270 -0.010 0.000 0.454 270 S N 3.291 118.984 115.700 -0.013 0.000 2.548 270 S HA 0.158 nan 4.470 nan 0.000 0.278 270 S C -1.481 173.112 174.600 -0.011 0.000 1.150 270 S CA -0.503 57.690 58.200 -0.011 0.000 0.907 270 S CB 1.979 65.170 63.200 -0.014 0.000 1.108 270 S HN 0.527 8.829 8.310 -0.014 0.000 0.459 271 D N 6.519 126.917 120.400 -0.004 0.000 2.368 271 D HA 0.139 nan 4.640 nan 0.000 0.218 271 D C -0.253 176.046 176.300 -0.001 0.000 1.112 271 D CA -0.024 53.975 54.000 -0.002 0.000 0.834 271 D CB 0.169 40.971 40.800 0.003 0.000 0.953 271 D HN 0.341 8.709 8.370 -0.002 0.000 0.505 272 A N 1.667 124.486 122.820 -0.002 0.000 2.445 272 A HA 0.149 nan 4.320 nan 0.000 0.242 272 A C -2.100 175.483 177.584 -0.002 0.000 1.075 272 A CA -1.058 50.980 52.037 0.002 0.000 0.777 272 A CB -0.381 18.622 19.000 0.006 0.000 1.013 272 A HN -0.473 7.609 8.150 -0.003 0.066 0.493 273 P HA 0.107 nan 4.420 nan 0.000 0.275 273 P C -1.406 175.894 177.300 -0.000 0.000 1.227 273 P CA -0.065 63.035 63.100 0.000 0.000 0.781 273 P CB 0.588 32.290 31.700 0.004 0.000 0.906 274 I N 0.878 121.446 120.570 -0.004 0.000 2.499 274 I HA 0.388 nan 4.170 nan 0.000 0.296 274 I C -0.489 175.630 176.117 0.004 0.000 0.992 274 I CA 0.061 61.360 61.300 -0.001 0.000 1.297 274 I CB 1.633 39.627 38.000 -0.010 0.000 1.410 274 I HN 0.064 8.271 8.210 -0.006 0.000 0.507 275 D N 5.701 126.106 120.400 0.009 0.000 2.610 275 D HA 0.282 nan 4.640 nan 0.000 0.271 275 D C -1.993 174.313 176.300 0.011 0.000 1.174 275 D CA -1.983 52.023 54.000 0.009 0.000 0.949 275 D CB 4.474 45.281 40.800 0.011 0.000 1.430 275 D HN 0.283 8.660 8.370 0.012 0.000 0.467 276 T N 1.541 116.101 114.554 0.010 0.000 2.753 276 T HA 0.471 nan 4.350 nan 0.000 0.297 276 T C -0.743 173.963 174.700 0.011 0.000 0.981 276 T CA -0.382 61.724 62.100 0.010 0.000 0.956 276 T CB -0.629 68.243 68.868 0.007 0.000 0.936 276 T HN 0.095 8.340 8.240 0.009 0.000 0.463 277 c N 4.209 122.816 118.600 0.013 0.000 3.253 277 c HA 0.331 nan 4.570 nan 0.000 0.342 277 c C -2.374 171.725 174.090 0.014 0.000 1.306 277 c CA -1.653 54.684 56.329 0.013 0.000 1.207 277 c CB 2.727 45.247 42.510 0.016 0.000 1.479 277 c HN 0.087 8.502 8.230 0.015 -0.177 0.469 278 I N -1.893 118.683 120.570 0.010 0.000 2.412 278 I HA 0.553 nan 4.170 nan 0.000 0.296 278 I C -1.807 174.320 176.117 0.016 0.000 0.987 278 I CA -1.682 59.622 61.300 0.006 0.000 1.180 278 I CB 2.215 40.210 38.000 -0.008 0.000 1.340 278 I HN -0.029 8.187 8.210 0.010 0.000 0.455 279 S N 5.902 121.619 115.700 0.028 0.000 2.562 279 S HA 0.193 nan 4.470 nan 0.000 0.274 279 S C -1.164 173.486 174.600 0.083 0.000 1.160 279 S CA -0.385 57.846 58.200 0.052 0.000 0.933 279 S CB 1.315 64.555 63.200 0.067 0.000 1.100 279 S HN 0.373 8.595 8.310 0.026 0.103 0.468 280 E N 6.147 126.398 120.200 0.085 0.000 2.112 280 E HA -0.022 nan 4.350 nan 0.000 0.190 280 E C -0.552 176.202 176.600 0.257 0.000 0.979 280 E CA 2.397 58.891 56.400 0.156 0.000 0.814 280 E CB 0.645 30.405 29.700 0.100 0.000 0.762 280 E HN 0.361 8.755 8.360 0.058 0.000 0.460 281 c N -0.644 118.050 118.600 0.157 0.000 2.285 281 c HA 0.555 nan 4.570 nan 0.000 0.335 281 c C -1.172 173.002 174.090 0.140 0.000 1.267 281 c CA -1.442 54.968 56.329 0.134 0.000 1.762 281 c CB -0.378 42.184 42.510 0.086 0.000 2.365 281 c HN -0.440 7.861 8.230 0.119 0.000 0.527 282 I N 9.324 129.987 120.570 0.156 0.000 2.530 282 I HA 0.276 nan 4.170 nan 0.000 0.297 282 I C -1.659 174.520 176.117 0.103 0.000 1.011 282 I CA -0.835 60.542 61.300 0.128 0.000 1.107 282 I CB 3.844 41.924 38.000 0.132 0.000 1.285 282 I HN 0.851 9.162 8.210 0.168 0.000 0.436 283 T N 6.125 120.722 114.554 0.073 0.000 2.909 283 T HA 0.460 nan 4.350 nan 0.000 0.299 283 T C -1.406 173.317 174.700 0.038 0.000 1.073 283 T CA -2.513 59.622 62.100 0.057 0.000 0.999 283 T CB 2.070 70.975 68.868 0.062 0.000 1.098 283 T HN -0.257 8.022 8.240 0.066 0.000 0.477 284 P HA -0.040 nan 4.420 nan 0.000 0.225 284 P C 0.112 177.421 177.300 0.014 0.000 1.148 284 P CA 1.800 64.907 63.100 0.011 0.000 0.779 284 P CB 0.187 31.889 31.700 0.002 0.000 0.780 285 N N -1.758 116.955 118.700 0.023 0.000 2.461 285 N HA -0.038 nan 4.740 nan 0.000 0.188 285 N C -0.176 175.351 175.510 0.028 0.000 1.134 285 N CA 0.226 53.291 53.050 0.025 0.000 0.878 285 N CB 0.169 38.675 38.487 0.033 0.000 0.972 285 N HN 0.181 8.557 8.380 0.026 0.020 0.456 286 G N -1.668 107.150 108.800 0.030 0.000 2.497 286 G HA2 -0.264 nan 3.960 nan 0.000 0.686 286 G HA3 -0.264 nan 3.960 nan 0.000 0.686 286 G C -1.413 173.514 174.900 0.045 0.000 1.288 286 G CA -0.709 44.411 45.100 0.033 0.000 0.899 286 G HN -0.230 7.897 8.290 0.030 0.181 0.608 287 S N 1.115 116.845 115.700 0.049 0.000 2.579 287 S HA 0.459 nan 4.470 nan 0.000 0.275 287 S C -0.392 174.241 174.600 0.055 0.000 1.345 287 S CA 1.821 60.057 58.200 0.061 0.000 1.031 287 S CB 0.838 64.076 63.200 0.064 0.000 0.892 287 S HN 0.215 8.444 8.310 0.043 0.108 0.529 288 I N -4.709 115.897 120.570 0.061 0.000 2.865 288 I HA 0.736 nan 4.170 nan 0.000 0.302 288 I C -2.658 173.487 176.117 0.048 0.000 1.140 288 I CA -4.074 57.258 61.300 0.053 0.000 1.021 288 I CB 2.720 40.755 38.000 0.059 0.000 1.233 288 I HN -0.304 7.948 8.210 0.070 0.000 0.427 289 P HA 0.076 nan 4.420 nan 0.000 0.276 289 P C -1.026 176.288 177.300 0.024 0.000 1.230 289 P CA -0.176 62.941 63.100 0.029 0.000 0.776 289 P CB 0.514 32.227 31.700 0.021 0.000 0.888 290 N N 1.688 120.399 118.700 0.018 0.000 2.376 290 N HA -0.044 nan 4.740 nan 0.000 0.249 290 N C -0.576 174.926 175.510 -0.014 0.000 1.140 290 N CA -0.234 52.819 53.050 0.005 0.000 0.870 290 N CB -1.156 37.337 38.487 0.011 0.000 1.124 290 N HN 0.328 8.720 8.380 0.020 0.000 0.505 291 D N -2.942 117.451 120.400 -0.012 0.000 2.162 291 D HA -0.178 nan 4.640 nan 0.000 0.203 291 D C 0.125 176.401 176.300 -0.041 0.000 0.967 291 D CA 1.113 55.100 54.000 -0.021 0.000 0.840 291 D CB -0.301 40.493 40.800 -0.010 0.000 0.972 291 D HN 0.118 8.403 8.370 -0.002 0.083 0.482 292 K N -0.017 120.359 120.400 -0.040 0.000 2.185 292 K HA 0.208 nan 4.320 nan 0.000 0.271 292 K C -1.129 175.383 176.600 -0.148 0.000 1.013 292 K CA -1.783 54.465 56.287 -0.065 0.000 0.943 292 K CB 0.468 32.957 32.500 -0.019 0.000 0.998 292 K HN -0.330 7.907 8.250 -0.022 0.000 0.468 293 P HA 0.002 nan 4.420 nan 0.000 0.221 293 P C -1.167 175.680 177.300 -0.756 0.000 1.150 293 P CA 1.389 64.123 63.100 -0.610 0.000 0.800 293 P CB 0.693 31.856 31.700 -0.896 0.000 0.787 294 F N -3.073 116.871 119.950 -0.010 0.000 2.593 294 F HA 0.654 nan 4.527 nan 0.000 0.320 294 F C -2.068 173.717 175.800 -0.026 0.000 1.060 294 F CA -2.075 55.910 58.000 -0.025 0.000 0.940 294 F CB 3.443 42.413 39.000 -0.049 0.000 1.268 294 F HN -0.431 7.745 8.300 -0.153 0.032 0.475 295 Q N -0.741 119.152 119.800 0.154 0.000 2.456 295 Q HA 0.585 nan 4.340 nan 0.000 0.284 295 Q C -1.936 174.060 176.000 -0.008 0.000 1.061 295 Q CA -1.408 54.447 55.803 0.086 0.000 0.799 295 Q CB 3.125 31.930 28.738 0.112 0.000 1.445 295 Q HN 0.775 9.051 8.270 0.167 0.095 0.411 296 N N 0.502 119.208 118.700 0.010 0.000 2.240 296 N HA 0.166 nan 4.740 nan 0.000 0.240 296 N C 0.117 175.731 175.510 0.173 0.000 1.277 296 N CA -0.317 52.701 53.050 -0.053 0.000 0.873 296 N CB 1.481 39.916 38.487 -0.087 0.000 1.222 296 N HN 0.221 8.632 8.380 0.051 0.000 0.507 297 V N 0.475 120.510 119.914 0.201 0.000 2.273 297 V HA -0.068 nan 4.120 nan 0.000 0.242 297 V C -0.121 176.094 176.094 0.201 0.000 1.035 297 V CA 3.137 65.538 62.300 0.168 0.000 1.013 297 V CB 0.520 32.412 31.823 0.116 0.000 0.652 297 V HN 0.326 8.916 8.190 0.197 -0.282 0.452 298 N N -3.012 115.812 118.700 0.206 0.000 2.504 298 N HA 0.036 nan 4.740 nan 0.000 0.268 298 N C -1.726 173.686 175.510 -0.164 0.000 1.184 298 N CA -0.577 52.482 53.050 0.015 0.000 0.875 298 N CB 2.601 41.090 38.487 0.003 0.000 1.630 298 N HN -0.593 8.180 8.380 0.259 -0.238 0.486 299 K N 0.314 120.371 120.400 -0.571 0.000 2.486 299 K HA -0.055 nan 4.320 nan 0.000 0.194 299 K C -0.163 176.315 176.600 -0.203 0.000 1.033 299 K CA 1.044 56.972 56.287 -0.599 0.000 1.004 299 K CB 0.078 32.150 32.500 -0.713 0.000 0.798 299 K HN 0.314 8.254 8.250 -0.516 0.000 0.495 300 I N 2.340 122.835 120.570 -0.125 0.000 2.312 300 I HA -0.034 nan 4.170 nan 0.000 0.291 300 I C -1.161 174.961 176.117 0.009 0.000 1.031 300 I CA -0.036 61.239 61.300 -0.043 0.000 1.293 300 I CB -0.091 37.888 38.000 -0.035 0.000 1.403 300 I HN -0.429 7.949 8.210 -0.138 -0.251 0.484 301 T N 3.841 118.416 114.554 0.035 0.000 2.883 301 T HA 0.310 nan 4.350 nan 0.000 0.296 301 T C -2.266 172.496 174.700 0.104 0.000 1.117 301 T CA -2.049 60.091 62.100 0.068 0.000 1.006 301 T CB 2.937 71.840 68.868 0.059 0.000 1.191 301 T HN -0.088 8.167 8.240 0.026 0.000 0.508 302 Y N 1.943 122.229 120.300 -0.024 0.000 2.421 302 Y HA 0.319 nan 4.550 nan 0.000 0.339 302 Y C -1.552 174.295 175.900 -0.089 0.000 0.996 302 Y CA -0.220 57.840 58.100 -0.068 0.000 1.046 302 Y CB 2.774 41.174 38.460 -0.100 0.000 1.226 302 Y HN 0.402 8.777 8.280 0.158 0.000 0.445 303 G N 5.790 114.248 108.800 -0.570 0.000 2.447 303 G HA2 -0.277 nan 3.960 nan 0.000 0.220 303 G HA3 -0.277 nan 3.960 nan 0.000 0.220 303 G C -2.236 172.611 174.900 -0.090 0.000 1.261 303 G CA -0.571 44.358 45.100 -0.286 0.000 1.000 303 G HN 0.050 7.915 8.290 -0.709 0.000 0.515 304 A N 1.875 124.710 122.820 0.025 0.000 2.671 304 A HA 0.232 nan 4.320 nan 0.000 0.306 304 A C -0.947 176.650 177.584 0.021 0.000 1.473 304 A CA -0.078 51.966 52.037 0.012 0.000 1.155 304 A CB -0.696 18.319 19.000 0.024 0.000 1.123 304 A HN 0.082 8.298 8.150 0.111 0.000 0.545 305 c N 3.680 122.287 118.600 0.011 0.000 2.562 305 c HA 0.389 nan 4.570 nan 0.000 0.332 305 c C -2.420 171.683 174.090 0.022 0.000 1.201 305 c CA -2.972 53.375 56.329 0.030 0.000 1.803 305 c CB 0.812 43.350 42.510 0.047 0.000 2.328 305 c HN -0.120 8.107 8.230 -0.004 0.000 0.500 306 P HA 0.053 nan 4.420 nan 0.000 0.272 306 P C -1.833 175.511 177.300 0.074 0.000 1.230 306 P CA -0.657 62.446 63.100 0.006 0.000 0.788 306 P CB 0.614 32.314 31.700 0.001 0.000 0.949 307 K N 0.722 121.181 120.400 0.098 0.000 2.339 307 K HA 0.016 nan 4.320 nan 0.000 0.286 307 K C -0.038 176.716 176.600 0.256 0.000 1.050 307 K CA -0.204 56.204 56.287 0.200 0.000 0.956 307 K CB 0.859 33.517 32.500 0.264 0.000 0.990 307 K HN 0.092 8.352 8.250 0.017 0.000 0.475 308 Y N 4.309 124.680 120.300 0.118 0.000 2.526 308 Y HA -0.017 nan 4.550 nan 0.000 0.330 308 Y C -1.224 174.720 175.900 0.075 0.000 1.156 308 Y CA 1.647 59.801 58.100 0.091 0.000 1.419 308 Y CB 0.508 39.002 38.460 0.056 0.000 1.250 308 Y HN -0.007 8.456 8.280 0.305 0.000 0.540 309 V N 7.138 126.600 119.914 -0.753 0.000 3.078 309 V HA 0.233 nan 4.120 nan 0.000 0.311 309 V C -1.081 174.594 176.094 -0.699 0.000 1.138 309 V CA -1.115 60.875 62.300 -0.517 0.000 1.007 309 V CB 3.653 35.276 31.823 -0.333 0.000 1.045 309 V HN 0.145 7.673 8.190 -1.103 0.000 0.432 310 K N 1.121 121.319 120.400 -0.335 0.000 2.103 310 K HA -0.127 nan 4.320 nan 0.000 0.204 310 K C -0.601 175.893 176.600 -0.177 0.000 1.052 310 K CA 1.813 57.983 56.287 -0.194 0.000 0.945 310 K CB 0.139 32.597 32.500 -0.071 0.000 0.722 310 K HN 0.546 8.653 8.250 -0.237 0.000 0.443 311 Q N -0.958 118.734 119.800 -0.179 0.000 2.386 311 Q HA -0.136 nan 4.340 nan 0.000 0.282 311 Q C -0.802 175.131 176.000 -0.112 0.000 1.050 311 Q CA 1.018 56.742 55.803 -0.131 0.000 0.918 311 Q CB 0.448 29.102 28.738 -0.141 0.000 1.266 311 Q HN -0.363 7.781 8.270 -0.210 0.000 0.423 312 N N -3.114 115.548 118.700 -0.065 0.000 2.220 312 N HA -0.045 nan 4.740 nan 0.000 0.195 312 N C -1.254 174.243 175.510 -0.021 0.000 1.123 312 N CA 0.210 53.237 53.050 -0.040 0.000 0.874 312 N CB 1.037 39.513 38.487 -0.018 0.000 0.995 312 N HN 0.064 8.412 8.380 -0.053 0.000 0.498 313 T N -0.414 114.125 114.554 -0.025 0.000 2.952 313 T HA 0.354 nan 4.350 nan 0.000 0.305 313 T C -2.466 172.225 174.700 -0.014 0.000 1.064 313 T CA -0.546 61.548 62.100 -0.009 0.000 1.008 313 T CB 1.324 70.189 68.868 -0.004 0.000 1.078 313 T HN -0.892 7.326 8.240 -0.036 0.000 0.459 314 L N 5.508 126.735 121.223 0.007 0.000 2.555 314 L HA 0.438 nan 4.340 nan 0.000 0.264 314 L C -1.958 174.932 176.870 0.034 0.000 0.972 314 L CA -0.057 54.788 54.840 0.008 0.000 0.876 314 L CB 3.811 45.870 42.059 -0.001 0.000 1.216 314 L HN 0.702 9.332 8.230 0.025 -0.385 0.415 315 K N 3.678 124.091 120.400 0.021 0.000 2.240 315 K HA 0.539 nan 4.320 nan 0.000 0.271 315 K C -1.242 175.374 176.600 0.027 0.000 1.018 315 K CA -1.200 55.102 56.287 0.025 0.000 0.874 315 K CB 1.148 33.657 32.500 0.015 0.000 1.098 315 K HN -0.001 8.255 8.250 0.010 0.000 0.458 316 L N 5.884 127.127 121.223 0.034 0.000 2.278 316 L HA 0.074 nan 4.340 nan 0.000 0.287 316 L C -1.555 175.329 176.870 0.023 0.000 1.072 316 L CA -1.386 53.474 54.840 0.032 0.000 0.819 316 L CB 1.744 43.826 42.059 0.039 0.000 1.176 316 L HN 0.675 8.928 8.230 0.037 0.000 0.435 317 A N 6.849 129.681 122.820 0.019 0.000 2.524 317 A HA -0.070 nan 4.320 nan 0.000 0.250 317 A C -0.195 177.400 177.584 0.019 0.000 1.078 317 A CA 0.916 52.963 52.037 0.017 0.000 0.761 317 A CB 0.100 19.108 19.000 0.014 0.000 1.012 317 A HN 0.358 8.519 8.150 0.018 0.000 0.500 318 T N -0.968 113.600 114.554 0.022 0.000 3.331 318 T HA 0.265 nan 4.350 nan 0.000 0.282 318 T C -0.308 174.413 174.700 0.034 0.000 1.010 318 T CA -0.843 61.271 62.100 0.024 0.000 0.928 318 T CB -0.009 68.873 68.868 0.023 0.000 1.154 318 T HN 0.399 8.540 8.240 0.023 0.113 0.516 319 G N 1.759 110.583 108.800 0.038 0.000 2.608 319 G HA2 0.274 nan 3.960 nan 0.000 0.291 319 G HA3 0.274 nan 3.960 nan 0.000 0.291 319 G C -2.010 172.921 174.900 0.052 0.000 1.425 319 G CA 0.029 45.168 45.100 0.065 0.000 0.787 319 G HN -0.808 7.439 8.290 0.029 0.061 0.484 320 M N -2.355 117.290 119.600 0.075 0.000 2.036 320 M HA 0.138 nan 4.480 nan 0.000 0.276 320 M C -0.560 175.753 176.300 0.023 0.000 1.262 320 M CA 0.775 56.092 55.300 0.029 0.000 1.097 320 M CB 1.069 33.672 32.600 0.005 0.000 1.386 320 M HN 0.195 8.568 8.290 0.138 0.000 0.482 321 R N -1.392 119.102 120.500 -0.010 0.000 2.590 321 R HA -0.190 nan 4.340 nan 0.000 0.274 321 R C -0.798 175.518 176.300 0.027 0.000 1.061 321 R CA 0.685 56.785 56.100 0.001 0.000 1.081 321 R CB 0.522 30.814 30.300 -0.013 0.000 0.984 321 R HN 0.154 8.400 8.270 -0.041 0.000 0.448 322 N N 4.964 123.680 118.700 0.026 0.000 2.420 322 N HA -0.042 nan 4.740 nan 0.000 0.249 322 N C -0.987 174.551 175.510 0.048 0.000 1.033 322 N CA 0.158 53.225 53.050 0.029 0.000 0.944 322 N CB 0.542 39.027 38.487 -0.004 0.000 1.113 322 N HN -0.021 8.265 8.380 0.015 0.104 0.502 323 V N 6.514 126.483 119.914 0.092 0.000 2.260 323 V HA 0.317 nan 4.120 nan 0.000 0.263 323 V C -1.167 174.956 176.094 0.048 0.000 1.036 323 V CA -2.926 59.423 62.300 0.082 0.000 0.874 323 V CB -0.609 31.300 31.823 0.144 0.000 1.116 323 V HN 0.105 8.381 8.190 0.142 0.000 0.454 324 P HA 0.064 nan 4.420 nan 0.000 0.271 324 P C -0.582 176.712 177.300 -0.010 0.000 1.244 324 P CA -0.323 62.774 63.100 -0.006 0.000 0.793 324 P CB 1.076 32.769 31.700 -0.011 0.000 0.984 325 E N 1.280 121.469 120.200 -0.019 0.000 2.028 325 E HA -0.242 nan 4.350 nan 0.000 0.190 325 E C 0.850 177.443 176.600 -0.012 0.000 0.984 325 E CA 1.775 58.164 56.400 -0.018 0.000 0.800 325 E CB -0.130 29.556 29.700 -0.022 0.000 0.758 325 E HN 0.189 8.536 8.360 -0.022 0.000 0.448 326 K N -0.412 119.982 120.400 -0.011 0.000 2.025 326 K HA -0.028 nan 4.320 nan 0.000 0.211 326 K C 0.093 176.689 176.600 -0.005 0.000 1.029 326 K CA 1.763 58.045 56.287 -0.008 0.000 0.948 326 K CB 0.610 33.105 32.500 -0.008 0.000 0.768 326 K HN -0.236 8.006 8.250 -0.013 0.000 0.446 327 Q N -2.244 117.553 119.800 -0.006 0.000 2.869 327 Q HA 0.120 nan 4.340 nan 0.000 0.322 327 Q C -1.777 174.220 176.000 -0.006 0.000 0.832 327 Q CA -0.466 55.334 55.803 -0.004 0.000 0.791 327 Q CB 2.512 31.248 28.738 -0.003 0.000 1.412 327 Q HN -0.197 8.068 8.270 -0.008 0.000 0.483 328 T N 0.000 114.551 114.554 -0.005 0.000 3.816 328 T HA 0.000 nan 4.350 nan 0.000 0.228 328 T CA 0.000 62.097 62.100 -0.006 0.000 1.349 328 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 328 T HN 0.000 8.238 8.240 -0.003 0.000 0.658