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 1hgh_1_A 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 0.433 120.833 120.400 0.000 0.000 2.006 2 D HA 0.225 nan 4.640 nan 0.000 0.304 2 D C 0.117 176.417 176.300 0.000 0.000 1.101 2 D CA 1.394 55.394 54.000 0.000 0.000 0.903 2 D CB 0.423 41.223 40.800 0.000 0.000 1.058 2 D HN 0.239 8.609 8.370 0.000 0.000 0.361 3 L N -4.858 116.366 121.223 0.000 0.000 3.000 3 L HA 0.490 nan 4.340 nan 0.000 0.237 3 L C -2.103 174.767 176.870 0.000 0.000 1.943 3 L CA -1.178 53.662 54.840 0.000 0.000 2.046 3 L CB -0.260 41.800 42.059 0.000 0.000 2.173 3 L HN -0.379 7.851 8.230 0.000 0.000 0.565 4 P HA -0.008 nan 4.420 nan 0.000 0.264 4 P C -0.659 176.641 177.300 0.000 0.000 1.537 4 P CA -0.310 62.790 63.100 0.000 0.000 1.189 4 P CB -1.771 29.929 31.700 0.000 0.000 1.687 5 G N 3.485 112.285 108.800 0.000 0.000 2.563 5 G HA2 -0.158 nan 3.960 nan 0.000 0.295 5 G HA3 -0.158 nan 3.960 nan 0.000 0.295 5 G C -0.046 174.854 174.900 0.000 0.000 0.874 5 G CA 0.078 45.178 45.100 0.000 0.000 1.642 5 G HN -0.026 8.234 8.290 0.000 0.031 0.483 6 N N 1.643 120.343 118.700 0.000 0.000 2.392 6 N HA -0.174 nan 4.740 nan 0.000 0.177 6 N C -0.229 175.281 175.510 0.000 0.000 1.066 6 N CA 0.622 53.672 53.050 0.000 0.000 0.895 6 N CB 0.218 38.705 38.487 0.000 0.000 0.988 6 N HN -0.341 8.032 8.380 0.000 0.007 0.457 7 D N -0.317 120.083 120.400 0.000 0.000 2.357 7 D HA -0.106 nan 4.640 nan 0.000 0.265 7 D C -0.514 175.786 176.300 0.000 0.000 1.334 7 D CA 0.141 54.141 54.000 0.000 0.000 0.984 7 D CB -0.577 40.223 40.800 0.000 0.000 1.077 7 D HN -0.468 7.902 8.370 0.000 0.000 0.514 8 N N 6.261 124.961 118.700 0.000 0.000 3.243 8 N HA 0.074 nan 4.740 nan 0.000 0.310 8 N C -0.638 174.872 175.510 0.001 0.000 1.313 8 N CA -0.091 52.959 53.050 0.001 0.000 1.204 8 N CB -0.259 38.228 38.487 0.001 0.000 1.483 8 N HN -0.088 8.292 8.380 0.000 0.000 0.553 9 S N 0.481 116.181 115.700 0.000 0.000 2.767 9 S HA 0.403 nan 4.470 nan 0.000 0.300 9 S C -0.461 174.140 174.600 0.001 0.000 1.123 9 S CA -0.379 57.821 58.200 0.000 0.000 0.992 9 S CB 1.597 64.797 63.200 0.000 0.000 1.138 9 S HN -0.479 7.788 8.310 0.001 0.044 0.550 10 T N -4.181 110.373 114.554 0.001 0.000 2.831 10 T HA 0.855 nan 4.350 nan 0.000 0.287 10 T C -1.611 173.089 174.700 0.001 0.000 1.070 10 T CA -1.101 60.999 62.100 0.001 0.000 1.010 10 T CB 1.948 70.817 68.868 0.001 0.000 1.264 10 T HN 0.522 8.763 8.240 0.001 0.000 0.532 11 A N -0.841 121.979 122.820 0.001 0.000 2.569 11 A HA 0.426 nan 4.320 nan 0.000 0.290 11 A C -1.283 176.301 177.584 0.001 0.000 1.136 11 A CA -0.324 51.714 52.037 0.001 0.000 0.710 11 A CB 1.516 20.516 19.000 0.001 0.000 1.303 11 A HN -0.071 8.080 8.150 0.001 0.000 0.413 12 T N 1.795 116.349 114.554 0.001 0.000 2.841 12 T HA 0.253 nan 4.350 nan 0.000 0.285 12 T C -1.233 173.468 174.700 0.001 0.000 0.991 12 T CA 0.338 62.439 62.100 0.001 0.000 0.966 12 T CB 0.881 69.749 68.868 0.000 0.000 0.962 12 T HN -0.105 8.135 8.240 0.000 0.000 0.438 13 L N 5.515 126.739 121.223 0.002 0.000 2.349 13 L HA 0.333 nan 4.340 nan 0.000 0.278 13 L C -0.682 176.190 176.870 0.003 0.000 0.996 13 L CA 0.122 54.963 54.840 0.002 0.000 0.825 13 L CB 1.454 43.515 42.059 0.003 0.000 1.243 13 L HN 0.103 8.334 8.230 0.002 0.000 0.412 14 C N 4.764 124.065 119.300 0.002 0.000 2.379 14 C HA 0.312 nan 4.460 nan 0.000 0.323 14 C C -0.299 174.694 174.990 0.005 0.000 1.262 14 C CA -0.664 58.356 59.018 0.003 0.000 1.581 14 C CB 0.611 28.351 27.740 -0.001 0.000 2.221 14 C HN 0.216 8.447 8.230 0.001 0.000 0.497 15 L N 2.862 124.092 121.223 0.012 0.000 2.379 15 L HA 0.304 nan 4.340 nan 0.000 0.269 15 L C 0.375 177.261 176.870 0.025 0.000 1.084 15 L CA 0.226 55.078 54.840 0.020 0.000 0.802 15 L CB 0.933 43.008 42.059 0.027 0.000 1.175 15 L HN 0.379 8.617 8.230 0.014 0.000 0.448 16 G N -0.398 108.421 108.800 0.032 0.000 2.554 16 G HA2 0.076 nan 3.960 nan 0.000 0.306 16 G HA3 0.076 nan 3.960 nan 0.000 0.306 16 G C -2.158 172.780 174.900 0.063 0.000 1.320 16 G CA -0.209 44.901 45.100 0.017 0.000 0.800 16 G HN 0.093 8.403 8.290 0.034 0.000 0.481 17 H N -2.478 116.619 119.070 0.046 0.000 2.949 17 H HA 0.449 nan 4.556 nan 0.000 0.356 17 H C -1.270 174.145 175.328 0.145 0.000 1.212 17 H CA -0.848 55.245 56.048 0.075 0.000 1.136 17 H CB 0.963 30.776 29.762 0.086 0.000 1.869 17 H HN 0.429 8.423 8.280 -0.477 0.000 0.556 18 H N 0.271 119.399 119.070 0.098 0.000 2.639 18 H HA 0.136 nan 4.556 nan 0.000 0.373 18 H C -1.640 173.734 175.328 0.077 0.000 1.372 18 H CA -0.664 55.408 56.048 0.040 0.000 1.448 18 H CB 0.673 30.463 29.762 0.047 0.000 1.544 18 H HN 0.363 8.876 8.280 0.389 0.000 0.615 19 A N -1.956 120.784 122.820 -0.135 0.000 2.612 19 A HA 0.265 nan 4.320 nan 0.000 0.293 19 A C -2.225 175.235 177.584 -0.206 0.000 1.075 19 A CA -0.577 51.351 52.037 -0.182 0.000 0.680 19 A CB 2.584 21.544 19.000 -0.067 0.000 1.279 19 A HN 0.008 8.111 8.150 -0.078 0.000 0.411 20 V N -3.885 115.926 119.914 -0.173 0.000 2.769 20 V HA 0.533 nan 4.120 nan 0.000 0.312 20 V C -2.257 173.798 176.094 -0.065 0.000 1.061 20 V CA -3.214 59.017 62.300 -0.116 0.000 0.931 20 V CB 2.458 34.211 31.823 -0.118 0.000 1.010 20 V HN 0.669 9.172 8.190 -0.144 -0.399 0.433 21 P HA -0.042 nan 4.420 nan 0.000 0.216 21 P C -0.741 176.545 177.300 -0.023 0.000 1.153 21 P CA 1.974 65.058 63.100 -0.028 0.000 0.844 21 P CB 0.215 31.904 31.700 -0.020 0.000 0.787 22 N N -0.933 117.753 118.700 -0.023 0.000 2.171 22 N HA -0.122 nan 4.740 nan 0.000 0.209 22 N C 0.392 175.890 175.510 -0.020 0.000 1.036 22 N CA 0.464 53.504 53.050 -0.017 0.000 1.042 22 N CB 0.234 38.713 38.487 -0.013 0.000 1.280 22 N HN -0.231 8.105 8.380 -0.027 0.028 0.548 23 G N -0.003 108.785 108.800 -0.021 0.000 2.629 23 G HA2 -0.221 nan 3.960 nan 0.000 0.686 23 G HA3 -0.221 nan 3.960 nan 0.000 0.686 23 G C -1.446 173.448 174.900 -0.010 0.000 1.232 23 G CA -0.291 44.797 45.100 -0.020 0.000 0.803 23 G HN -0.118 8.161 8.290 -0.019 0.000 0.638 24 T N 1.434 115.984 114.554 -0.006 0.000 2.933 24 T HA 0.231 nan 4.350 nan 0.000 0.305 24 T C -1.153 173.546 174.700 -0.001 0.000 1.092 24 T CA -0.729 61.370 62.100 -0.002 0.000 1.008 24 T CB 2.869 71.738 68.868 0.002 0.000 1.102 24 T HN 0.276 8.512 8.240 -0.007 0.000 0.469 25 L N 5.138 126.360 121.223 -0.001 0.000 2.326 25 L HA 0.723 nan 4.340 nan 0.000 0.278 25 L C -1.014 175.856 176.870 -0.000 0.000 1.092 25 L CA -0.256 54.584 54.840 -0.001 0.000 0.810 25 L CB 0.599 42.657 42.059 -0.002 0.000 1.153 25 L HN 0.120 8.349 8.230 -0.001 0.000 0.439 26 V N -3.824 116.090 119.914 -0.000 0.000 3.130 26 V HA 0.659 nan 4.120 nan 0.000 0.310 26 V C -1.789 174.304 176.094 -0.003 0.000 1.158 26 V CA -3.465 58.835 62.300 0.000 0.000 1.029 26 V CB 3.302 35.128 31.823 0.004 0.000 1.057 26 V HN 0.720 8.909 8.190 -0.001 0.000 0.436 27 K N 0.837 121.235 120.400 -0.005 0.000 2.098 27 K HA 0.685 nan 4.320 nan 0.000 0.257 27 K C -0.299 176.298 176.600 -0.006 0.000 0.999 27 K CA -0.156 56.126 56.287 -0.008 0.000 0.924 27 K CB 1.344 33.836 32.500 -0.013 0.000 1.028 27 K HN 0.360 8.608 8.250 -0.004 0.000 0.466 28 T N 0.632 115.182 114.554 -0.006 0.000 2.778 28 T HA 0.298 nan 4.350 nan 0.000 0.293 28 T C -0.274 174.423 174.700 -0.006 0.000 1.144 28 T CA -0.936 61.161 62.100 -0.005 0.000 1.010 28 T CB 1.979 70.845 68.868 -0.004 0.000 1.325 28 T HN 0.321 8.556 8.240 -0.008 0.000 0.515 29 I N 1.089 121.656 120.570 -0.005 0.000 2.202 29 I HA -0.078 nan 4.170 nan 0.000 0.242 29 I C 1.494 177.608 176.117 -0.006 0.000 1.091 29 I CA 2.144 63.440 61.300 -0.006 0.000 1.368 29 I CB -0.731 37.266 38.000 -0.004 0.000 1.058 29 I HN 0.247 8.455 8.210 -0.004 0.000 0.410 30 T N -5.116 109.435 114.554 -0.005 0.000 3.051 30 T HA 0.075 nan 4.350 nan 0.000 0.255 30 T C -0.443 174.254 174.700 -0.005 0.000 1.085 30 T CA 0.634 62.731 62.100 -0.005 0.000 1.109 30 T CB 0.155 69.021 68.868 -0.004 0.000 0.921 30 T HN -0.131 8.106 8.240 -0.005 0.000 0.488 31 D N 0.313 120.710 120.400 -0.005 0.000 2.490 31 D HA 0.243 nan 4.640 nan 0.000 0.232 31 D C -0.856 175.440 176.300 -0.006 0.000 1.053 31 D CA -1.124 52.873 54.000 -0.005 0.000 0.914 31 D CB 3.091 43.888 40.800 -0.004 0.000 1.431 31 D HN -0.510 7.857 8.370 -0.005 0.000 0.483 32 D N -2.069 118.327 120.400 -0.007 0.000 2.469 32 D HA -0.022 nan 4.640 nan 0.000 0.213 32 D C -0.680 175.616 176.300 -0.007 0.000 1.135 32 D CA 0.179 54.173 54.000 -0.008 0.000 0.834 32 D CB 1.302 42.096 40.800 -0.010 0.000 1.009 32 D HN 0.134 8.500 8.370 -0.006 0.000 0.507 33 Q N -0.820 118.976 119.800 -0.005 0.000 2.414 33 Q HA 0.172 nan 4.340 nan 0.000 0.256 33 Q C -1.761 174.237 176.000 -0.003 0.000 0.974 33 Q CA -0.719 55.081 55.803 -0.004 0.000 0.723 33 Q CB 2.111 30.847 28.738 -0.004 0.000 1.281 33 Q HN -0.505 7.762 8.270 -0.005 0.000 0.470 34 I N 2.956 123.525 120.570 -0.003 0.000 2.608 34 I HA 0.281 nan 4.170 nan 0.000 0.295 34 I C -2.528 173.589 176.117 -0.001 0.000 1.049 34 I CA -1.921 59.378 61.300 -0.002 0.000 1.063 34 I CB 4.010 42.008 38.000 -0.002 0.000 1.248 34 I HN 0.741 8.950 8.210 -0.003 0.000 0.424 35 E N 7.341 127.541 120.200 -0.001 0.000 2.167 35 E HA 0.568 nan 4.350 nan 0.000 0.284 35 E C -1.215 175.384 176.600 -0.001 0.000 1.016 35 E CA -0.920 55.479 56.400 -0.002 0.000 0.817 35 E CB 1.621 31.319 29.700 -0.003 0.000 1.080 35 E HN 0.102 8.462 8.360 -0.000 0.000 0.397 36 V N 1.327 121.240 119.914 -0.001 0.000 2.994 36 V HA 0.775 nan 4.120 nan 0.000 0.318 36 V C 0.182 176.272 176.094 -0.006 0.000 1.085 36 V CA -3.086 59.214 62.300 0.001 0.000 0.998 36 V CB 2.014 33.842 31.823 0.008 0.000 1.063 36 V HN 0.729 8.919 8.190 -0.001 0.000 0.447 37 T N 3.390 117.940 114.554 -0.007 0.000 2.699 37 T HA -0.281 nan 4.350 nan 0.000 0.268 37 T C -0.198 174.498 174.700 -0.006 0.000 1.036 37 T CA 4.684 66.764 62.100 -0.033 0.000 1.147 37 T CB 0.051 68.909 68.868 -0.016 0.000 0.862 37 T HN 0.664 8.908 8.240 0.007 0.000 0.446 38 N N -2.897 115.813 118.700 0.017 0.000 2.859 38 N HA 0.094 nan 4.740 nan 0.000 0.250 38 N C -2.602 172.921 175.510 0.021 0.000 1.341 38 N CA -0.212 52.850 53.050 0.020 0.000 0.881 38 N CB 2.844 41.352 38.487 0.035 0.000 1.516 38 N HN -0.476 7.895 8.380 0.021 0.022 0.503 39 A N -0.713 122.117 122.820 0.018 0.000 2.588 39 A HA 0.633 nan 4.320 nan 0.000 0.290 39 A C -2.326 175.269 177.584 0.018 0.000 1.136 39 A CA -0.937 51.111 52.037 0.018 0.000 0.681 39 A CB 3.306 22.315 19.000 0.015 0.000 1.282 39 A HN 0.157 8.317 8.150 0.017 0.000 0.421 40 T N -1.348 113.218 114.554 0.020 0.000 2.916 40 T HA 0.268 nan 4.350 nan 0.000 0.305 40 T C -2.441 172.275 174.700 0.026 0.000 1.119 40 T CA -0.892 61.221 62.100 0.020 0.000 1.008 40 T CB 3.025 71.903 68.868 0.018 0.000 1.129 40 T HN 0.394 8.543 8.240 0.022 0.104 0.480 41 E N 5.601 125.816 120.200 0.025 0.000 2.259 41 E HA 0.412 nan 4.350 nan 0.000 0.281 41 E C -0.940 175.687 176.600 0.045 0.000 1.027 41 E CA -0.718 55.702 56.400 0.033 0.000 0.838 41 E CB 0.522 30.238 29.700 0.027 0.000 1.066 41 E HN 0.275 8.648 8.360 0.021 0.000 0.401 42 L N 4.598 125.866 121.223 0.075 0.000 2.693 42 L HA 0.261 nan 4.340 nan 0.000 0.235 42 L C -1.179 175.785 176.870 0.156 0.000 1.127 42 L CA -0.093 54.814 54.840 0.112 0.000 0.914 42 L CB 1.140 43.316 42.059 0.195 0.000 1.193 42 L HN 0.524 8.799 8.230 0.075 0.000 0.502 43 V N -0.709 119.275 119.914 0.116 0.000 2.347 43 V HA 0.164 nan 4.120 nan 0.000 0.280 43 V C -1.304 174.826 176.094 0.060 0.000 1.021 43 V CA -1.808 60.555 62.300 0.105 0.000 0.847 43 V CB 0.104 31.958 31.823 0.052 0.000 0.990 43 V HN -0.556 7.964 8.190 0.080 -0.282 0.444 44 Q N 7.986 127.821 119.800 0.059 0.000 2.296 44 Q HA 0.063 nan 4.340 nan 0.000 0.263 44 Q C -0.113 175.915 176.000 0.047 0.000 1.026 44 Q CA -0.636 55.194 55.803 0.046 0.000 0.912 44 Q CB 0.418 29.183 28.738 0.045 0.000 1.198 44 Q HN 0.499 8.711 8.270 0.073 0.102 0.407 45 S N 5.265 120.989 115.700 0.039 0.000 2.650 45 S HA 0.152 nan 4.470 nan 0.000 0.240 45 S C -1.035 173.590 174.600 0.042 0.000 1.007 45 S CA -0.766 57.458 58.200 0.040 0.000 0.984 45 S CB 0.358 63.574 63.200 0.027 0.000 0.910 45 S HN 0.267 8.597 8.310 0.034 0.000 0.509 46 S N 0.049 115.773 115.700 0.041 0.000 2.540 46 S HA 0.237 nan 4.470 nan 0.000 0.275 46 S C -1.401 173.223 174.600 0.040 0.000 1.123 46 S CA -0.611 57.611 58.200 0.038 0.000 0.907 46 S CB 1.989 65.207 63.200 0.029 0.000 1.081 46 S HN -0.685 7.649 8.310 0.041 0.000 0.476 47 S N 1.663 117.387 115.700 0.039 0.000 2.722 47 S HA 0.359 nan 4.470 nan 0.000 0.292 47 S C 1.363 175.982 174.600 0.031 0.000 1.135 47 S CA -1.363 56.860 58.200 0.039 0.000 1.003 47 S CB 1.862 65.087 63.200 0.041 0.000 1.067 47 S HN -0.188 8.144 8.310 0.038 0.000 0.546 48 T N -0.254 114.318 114.554 0.030 0.000 3.023 48 T HA 0.151 nan 4.350 nan 0.000 0.266 48 T C 1.424 176.137 174.700 0.022 0.000 1.093 48 T CA 0.106 62.220 62.100 0.024 0.000 1.129 48 T CB 0.466 69.348 68.868 0.024 0.000 0.899 48 T HN 0.120 8.380 8.240 0.034 0.000 0.491 49 G N 2.332 111.146 108.800 0.024 0.000 2.175 49 G HA2 -0.396 nan 3.960 nan 0.000 0.244 49 G HA3 -0.396 nan 3.960 nan 0.000 0.244 49 G C -1.297 173.614 174.900 0.018 0.000 0.982 49 G CA -0.160 44.952 45.100 0.020 0.000 0.641 49 G HN -0.104 8.172 8.290 0.028 0.031 0.527 50 K N -0.274 120.138 120.400 0.020 0.000 2.378 50 K HA 0.336 nan 4.320 nan 0.000 0.252 50 K C -1.106 175.507 176.600 0.022 0.000 0.931 50 K CA -1.533 54.764 56.287 0.017 0.000 0.794 50 K CB 3.062 35.571 32.500 0.014 0.000 1.181 50 K HN -0.469 7.730 8.250 0.023 0.065 0.425 51 I N 4.261 124.842 120.570 0.019 0.000 2.363 51 I HA -0.005 nan 4.170 nan 0.000 0.292 51 I C -0.687 175.446 176.117 0.027 0.000 1.075 51 I CA -0.490 60.826 61.300 0.026 0.000 1.333 51 I CB 0.038 38.046 38.000 0.013 0.000 1.415 51 I HN 0.595 8.812 8.210 0.012 0.000 0.502 52 c N 9.376 127.998 118.600 0.037 0.000 2.648 52 c HA -0.136 nan 4.570 nan 0.000 0.419 52 c C 0.450 174.559 174.090 0.032 0.000 1.352 52 c CA 0.542 56.889 56.329 0.029 0.000 1.816 52 c CB -1.199 41.329 42.510 0.029 0.000 2.598 52 c HN 0.174 8.432 8.230 0.047 0.000 0.598 53 N N 3.303 122.014 118.700 0.018 0.000 2.413 53 N HA -0.237 nan 4.740 nan 0.000 0.207 53 N C -0.794 174.724 175.510 0.013 0.000 1.206 53 N CA -0.092 52.969 53.050 0.018 0.000 0.832 53 N CB 0.156 38.648 38.487 0.009 0.000 1.037 53 N HN 0.641 9.028 8.380 0.013 0.000 0.467 54 N N -1.929 116.771 118.700 0.001 0.000 2.446 54 N HA 0.248 nan 4.740 nan 0.000 0.272 54 N C -2.447 173.013 175.510 -0.083 0.000 1.127 54 N CA -1.430 51.600 53.050 -0.034 0.000 0.896 54 N CB 3.436 41.909 38.487 -0.023 0.000 1.658 54 N HN -0.844 7.430 8.380 0.010 0.111 0.483 55 P HA 0.034 nan 4.420 nan 0.000 0.249 55 P C -0.822 176.330 177.300 -0.248 0.000 1.229 55 P CA 0.811 63.779 63.100 -0.220 0.000 0.788 55 P CB 0.291 31.851 31.700 -0.234 0.000 1.072 56 H N -1.355 117.766 119.070 0.085 0.000 2.499 56 H HA 0.172 nan 4.556 nan 0.000 0.352 56 H C -0.845 174.520 175.328 0.062 0.000 1.237 56 H CA -1.125 54.985 56.048 0.104 0.000 1.343 56 H CB 1.312 31.179 29.762 0.176 0.000 1.578 56 H HN -0.121 7.977 8.280 -0.222 0.049 0.577 57 R N 2.559 123.170 120.500 0.185 0.000 2.296 57 R HA 0.129 nan 4.340 nan 0.000 0.327 57 R C -0.866 175.504 176.300 0.116 0.000 1.137 57 R CA -0.889 55.284 56.100 0.121 0.000 1.020 57 R CB -0.224 30.144 30.300 0.113 0.000 1.110 57 R HN 0.172 8.916 8.270 0.226 -0.338 0.499 58 I N 5.775 126.386 120.570 0.068 0.000 2.416 58 I HA 0.186 nan 4.170 nan 0.000 0.288 58 I C -0.890 175.223 176.117 -0.008 0.000 1.051 58 I CA -1.943 59.364 61.300 0.013 0.000 1.375 58 I CB -0.569 37.425 38.000 -0.009 0.000 1.407 58 I HN 0.156 8.402 8.210 0.060 0.000 0.516 59 L N 8.647 129.825 121.223 -0.075 0.000 2.298 59 L HA 0.293 nan 4.340 nan 0.000 0.284 59 L C -2.172 174.472 176.870 -0.377 0.000 1.013 59 L CA -1.486 53.266 54.840 -0.147 0.000 0.824 59 L CB 2.824 44.822 42.059 -0.102 0.000 1.221 59 L HN 0.461 8.624 8.230 -0.111 0.000 0.418 60 D N 6.298 126.565 120.400 -0.222 0.000 2.312 60 D HA 0.211 nan 4.640 nan 0.000 0.252 60 D C 0.499 176.641 176.300 -0.264 0.000 1.150 60 D CA -0.632 53.223 54.000 -0.241 0.000 0.870 60 D CB 1.447 42.187 40.800 -0.101 0.000 1.153 60 D HN 0.288 8.594 8.370 -0.108 0.000 0.457 61 G N 3.915 112.428 108.800 -0.478 0.000 2.744 61 G HA2 -0.066 nan 3.960 nan 0.000 0.211 61 G HA3 -0.066 nan 3.960 nan 0.000 0.211 61 G C 0.334 175.212 174.900 -0.038 0.000 1.143 61 G CA 0.004 44.813 45.100 -0.484 0.000 0.788 61 G HN 0.329 8.343 8.290 -0.459 0.000 0.534 62 I N -0.139 120.442 120.570 0.019 0.000 4.907 62 I HA -0.669 nan 4.170 nan 0.000 0.038 62 I C -1.375 174.784 176.117 0.070 0.000 0.635 62 I CA 1.967 63.311 61.300 0.074 0.000 0.208 62 I CB -1.897 36.186 38.000 0.138 0.000 0.321 62 I HN 0.177 8.638 8.210 -0.046 -0.279 0.150 63 D N 0.576 121.039 120.400 0.104 0.000 2.615 63 D HA 0.112 nan 4.640 nan 0.000 0.236 63 D C -0.870 175.407 176.300 -0.039 0.000 1.233 63 D CA -1.187 52.851 54.000 0.064 0.000 0.829 63 D CB -0.793 40.105 40.800 0.164 0.000 1.024 63 D HN -0.081 8.376 8.370 0.146 0.000 0.490 64 c N -0.251 118.305 118.600 -0.074 0.000 2.379 64 c HA 0.523 nan 4.570 nan 0.000 0.323 64 c C -0.018 173.991 174.090 -0.136 0.000 1.262 64 c CA -0.746 55.467 56.329 -0.193 0.000 1.581 64 c CB 1.791 44.104 42.510 -0.328 0.000 2.221 64 c HN -0.167 7.847 8.230 -0.038 0.194 0.497 65 T N 0.508 114.997 114.554 -0.109 0.000 2.788 65 T HA 0.270 nan 4.350 nan 0.000 0.287 65 T C 0.856 175.383 174.700 -0.289 0.000 1.007 65 T CA -1.176 60.862 62.100 -0.102 0.000 1.005 65 T CB 1.318 70.174 68.868 -0.021 0.000 1.012 65 T HN 0.304 8.489 8.240 -0.092 0.000 0.530 66 L N 0.964 121.851 121.223 -0.559 0.000 2.046 66 L HA -0.195 nan 4.340 nan 0.000 0.208 66 L C 1.196 177.700 176.870 -0.611 0.000 1.077 66 L CA 3.340 57.582 54.840 -0.996 0.000 0.747 66 L CB 0.043 41.309 42.059 -1.322 0.000 0.896 66 L HN 0.411 8.709 8.230 -0.474 -0.352 0.432 67 I N -1.714 118.586 120.570 -0.450 0.000 2.226 67 I HA -0.515 nan 4.170 nan 0.000 0.245 67 I C 1.966 177.902 176.117 -0.302 0.000 1.100 67 I CA 3.085 64.144 61.300 -0.401 0.000 1.374 67 I CB -1.498 36.271 38.000 -0.385 0.000 1.057 67 I HN -0.166 7.811 8.210 -0.389 0.000 0.413 68 D N -0.233 120.060 120.400 -0.179 0.000 2.144 68 D HA -0.250 nan 4.640 nan 0.000 0.200 68 D C 2.408 178.606 176.300 -0.170 0.000 0.978 68 D CA 3.579 57.502 54.000 -0.128 0.000 0.833 68 D CB -0.452 40.320 40.800 -0.047 0.000 0.961 68 D HN -0.569 7.728 8.370 -0.121 0.000 0.470 69 A N -0.218 122.454 122.820 -0.247 0.000 1.902 69 A HA -0.216 nan 4.320 nan 0.000 0.217 69 A C 1.550 179.062 177.584 -0.120 0.000 1.181 69 A CA 2.955 54.880 52.037 -0.186 0.000 0.623 69 A CB -0.451 18.338 19.000 -0.351 0.000 0.818 69 A HN -0.327 7.637 8.150 -0.311 0.000 0.443 70 L N -1.937 119.141 121.223 -0.241 0.000 2.005 70 L HA -0.226 nan 4.340 nan 0.000 0.207 70 L C 1.480 178.250 176.870 -0.167 0.000 1.072 70 L CA 2.845 57.523 54.840 -0.270 0.000 0.744 70 L CB 0.049 41.814 42.059 -0.491 0.000 0.895 70 L HN -0.422 7.508 8.230 -0.331 0.101 0.433 71 L N -5.008 116.056 121.223 -0.264 0.000 2.083 71 L HA -0.289 nan 4.340 nan 0.000 0.209 71 L C 0.835 177.672 176.870 -0.055 0.000 1.083 71 L CA 2.094 56.755 54.840 -0.298 0.000 0.752 71 L CB 0.582 42.208 42.059 -0.720 0.000 0.899 71 L HN 0.202 8.238 8.230 -0.322 0.000 0.433 72 G N -6.028 102.786 108.800 0.024 0.000 2.327 72 G HA2 -0.393 nan 3.960 nan 0.000 0.159 72 G HA3 -0.393 nan 3.960 nan 0.000 0.159 72 G C -1.197 173.773 174.900 0.117 0.000 1.056 72 G CA -0.853 44.290 45.100 0.071 0.000 0.751 72 G HN -0.199 8.070 8.290 -0.035 0.000 0.488 73 D N 2.164 122.636 120.400 0.120 0.000 2.533 73 D HA 0.033 nan 4.640 nan 0.000 0.236 73 D C -0.227 176.080 176.300 0.011 0.000 1.137 73 D CA -0.673 53.357 54.000 0.050 0.000 0.867 73 D CB 0.924 41.762 40.800 0.063 0.000 1.170 73 D HN -0.522 7.900 8.370 0.087 0.000 0.474 74 P HA -0.286 nan 4.420 nan 0.000 0.216 74 P C 1.181 178.534 177.300 0.088 0.000 1.157 74 P CA 2.582 65.714 63.100 0.053 0.000 0.880 74 P CB -0.010 31.726 31.700 0.059 0.000 0.791 75 H N -3.986 115.107 119.070 0.037 0.000 2.521 75 H HA -0.050 nan 4.556 nan 0.000 0.286 75 H C 0.817 176.178 175.328 0.055 0.000 1.034 75 H CA 2.637 58.713 56.048 0.047 0.000 1.278 75 H CB -0.713 29.082 29.762 0.055 0.000 1.386 75 H HN -0.197 8.470 8.280 0.261 -0.231 0.567 76 c N 0.180 118.624 118.600 -0.260 0.000 2.780 76 c HA 0.273 nan 4.570 nan 0.000 0.287 76 c C 0.483 174.629 174.090 0.093 0.000 1.288 76 c CA -0.916 55.359 56.329 -0.090 0.000 1.713 76 c CB -0.936 41.472 42.510 -0.170 0.000 1.955 76 c HN -0.051 7.884 8.230 -0.178 0.187 0.613 77 D N 2.078 122.496 120.400 0.031 0.000 2.311 77 D HA -0.181 nan 4.640 nan 0.000 0.212 77 D C 1.771 178.071 176.300 -0.000 0.000 0.972 77 D CA 3.514 57.534 54.000 0.034 0.000 0.887 77 D CB -0.432 40.381 40.800 0.022 0.000 0.915 77 D HN 0.133 8.347 8.370 0.014 0.164 0.497 78 V N -1.264 118.599 119.914 -0.085 0.000 2.469 78 V HA -0.302 nan 4.120 nan 0.000 0.251 78 V C 1.673 177.549 176.094 -0.362 0.000 1.064 78 V CA 2.718 64.850 62.300 -0.281 0.000 1.066 78 V CB -0.679 30.826 31.823 -0.529 0.000 0.667 78 V HN -0.253 7.846 8.190 -0.056 0.057 0.461 79 F N -3.845 116.110 119.950 0.009 0.000 2.773 79 F HA 0.142 nan 4.527 nan 0.000 0.304 79 F C -0.009 175.844 175.800 0.089 0.000 1.129 79 F CA -0.185 57.849 58.000 0.056 0.000 1.378 79 F CB -0.452 38.592 39.000 0.072 0.000 1.095 79 F HN -0.367 7.982 8.300 0.150 0.041 0.565 80 Q N 0.584 120.482 119.800 0.163 0.000 2.300 80 Q HA -0.316 nan 4.340 nan 0.000 0.280 80 Q C 0.040 176.131 176.000 0.152 0.000 1.033 80 Q CA 1.721 57.612 55.803 0.146 0.000 0.903 80 Q CB -0.124 28.660 28.738 0.076 0.000 1.195 80 Q HN -0.535 7.716 8.270 0.084 0.070 0.386 81 N N -0.988 117.823 118.700 0.185 0.000 2.753 81 N HA -0.452 nan 4.740 nan 0.000 0.251 81 N C -0.804 174.810 175.510 0.173 0.000 1.097 81 N CA 1.462 54.607 53.050 0.157 0.000 0.786 81 N CB -1.090 37.451 38.487 0.089 0.000 1.137 81 N HN 0.630 9.144 8.380 0.223 0.000 0.566 82 E N -1.595 118.765 120.200 0.266 0.000 2.391 82 E HA 0.112 nan 4.350 nan 0.000 0.255 82 E C -0.625 176.184 176.600 0.349 0.000 1.187 82 E CA -0.806 55.781 56.400 0.312 0.000 0.941 82 E CB 1.689 31.648 29.700 0.431 0.000 1.010 82 E HN -0.221 8.269 8.360 0.309 0.055 0.458 83 T N -5.656 109.095 114.554 0.330 0.000 2.843 83 T HA 0.854 nan 4.350 nan 0.000 0.302 83 T C -1.618 173.266 174.700 0.305 0.000 1.232 83 T CA -1.667 60.493 62.100 0.101 0.000 1.009 83 T CB 2.256 71.083 68.868 -0.069 0.000 1.254 83 T HN -0.164 8.271 8.240 0.325 0.000 0.504 84 W N -2.500 118.849 121.300 0.082 0.000 3.153 84 W HA 0.431 nan 4.660 nan 0.000 0.316 84 W C -1.880 174.667 176.519 0.045 0.000 1.255 84 W CA -0.459 56.924 57.345 0.064 0.000 1.192 84 W CB 1.362 30.882 29.460 0.100 0.000 1.400 84 W HN -0.173 7.588 8.180 -0.700 0.000 0.568 85 D N -0.606 119.916 120.400 0.202 0.000 2.323 85 D HA 0.224 nan 4.640 nan 0.000 0.218 85 D C -0.975 175.380 176.300 0.092 0.000 0.973 85 D CA 2.398 56.482 54.000 0.139 0.000 0.890 85 D CB 2.506 43.416 40.800 0.183 0.000 1.011 85 D HN 0.394 8.788 8.370 0.226 0.112 0.499 86 L N -2.661 118.612 121.223 0.083 0.000 2.439 86 L HA 0.390 nan 4.340 nan 0.000 0.270 86 L C -2.846 174.031 176.870 0.011 0.000 0.972 86 L CA -0.073 54.697 54.840 -0.117 0.000 0.836 86 L CB 3.123 44.882 42.059 -0.500 0.000 1.255 86 L HN -0.551 7.774 8.230 0.159 0.000 0.404 87 F N 8.715 128.491 119.950 -0.290 0.000 2.411 87 F HA 0.484 nan 4.527 nan 0.000 0.355 87 F C -1.963 173.640 175.800 -0.329 0.000 1.117 87 F CA -1.475 56.206 58.000 -0.532 0.000 1.139 87 F CB 2.115 40.459 39.000 -1.092 0.000 1.120 87 F HN 0.189 8.508 8.300 0.032 0.000 0.493 88 V N 8.773 128.490 119.914 -0.327 0.000 2.383 88 V HA 0.246 nan 4.120 nan 0.000 0.275 88 V C -1.360 174.653 176.094 -0.134 0.000 1.036 88 V CA -0.955 61.245 62.300 -0.166 0.000 0.889 88 V CB -0.028 31.695 31.823 -0.168 0.000 0.985 88 V HN 0.531 8.352 8.190 -0.615 0.000 0.459 89 E N 7.582 127.786 120.200 0.006 0.000 2.231 89 E HA 0.434 nan 4.350 nan 0.000 0.277 89 E C -1.327 175.267 176.600 -0.010 0.000 0.999 89 E CA -0.825 55.591 56.400 0.026 0.000 0.827 89 E CB 2.283 32.011 29.700 0.047 0.000 1.101 89 E HN 0.649 9.018 8.360 0.016 0.000 0.393 90 R N 1.197 121.693 120.500 -0.007 0.000 2.668 90 R HA 0.466 nan 4.340 nan 0.000 0.279 90 R C 1.699 178.011 176.300 0.020 0.000 0.976 90 R CA -2.724 53.377 56.100 0.003 0.000 0.978 90 R CB 1.521 31.826 30.300 0.008 0.000 1.133 90 R HN 0.628 8.896 8.270 -0.003 0.000 0.484 91 S N 3.801 119.513 115.700 0.020 0.000 2.469 91 S HA -0.192 nan 4.470 nan 0.000 0.238 91 S C 0.728 175.357 174.600 0.047 0.000 0.998 91 S CA 3.078 61.292 58.200 0.024 0.000 0.957 91 S CB -0.218 62.991 63.200 0.016 0.000 0.764 91 S HN 0.743 9.430 8.310 0.014 -0.368 0.514 92 K N -1.016 119.423 120.400 0.065 0.000 2.444 92 K HA 0.091 nan 4.320 nan 0.000 0.193 92 K C -0.217 176.495 176.600 0.186 0.000 1.024 92 K CA -1.160 55.194 56.287 0.110 0.000 1.077 92 K CB -0.211 32.352 32.500 0.105 0.000 0.833 92 K HN -0.109 8.113 8.250 0.053 0.059 0.517 93 A N 0.533 123.428 122.820 0.126 0.000 2.466 93 A HA 0.028 nan 4.320 nan 0.000 0.238 93 A C -1.343 176.344 177.584 0.172 0.000 1.074 93 A CA 0.703 52.799 52.037 0.098 0.000 0.774 93 A CB 0.667 19.682 19.000 0.026 0.000 1.015 93 A HN -0.569 7.562 8.150 0.081 0.068 0.498 94 F N 0.150 120.165 119.950 0.109 0.000 2.631 94 F HA 0.303 nan 4.527 nan 0.000 0.308 94 F C -2.146 173.745 175.800 0.151 0.000 1.097 94 F CA -1.837 56.201 58.000 0.064 0.000 0.952 94 F CB 2.666 41.654 39.000 -0.021 0.000 1.307 94 F HN -0.084 8.000 8.300 -0.360 0.000 0.450 95 S N -0.371 115.481 115.700 0.253 0.000 2.608 95 S HA 0.086 nan 4.470 nan 0.000 0.291 95 S C -1.645 173.144 174.600 0.315 0.000 1.146 95 S CA -0.415 57.941 58.200 0.261 0.000 1.043 95 S CB 1.526 64.892 63.200 0.276 0.000 1.037 95 S HN -0.123 8.337 8.310 0.251 0.000 0.520 96 N N 1.944 120.810 118.700 0.277 0.000 2.639 96 N HA 0.107 nan 4.740 nan 0.000 0.265 96 N C -2.584 173.003 175.510 0.127 0.000 1.689 96 N CA 0.356 53.537 53.050 0.218 0.000 0.813 96 N CB 0.682 39.337 38.487 0.280 0.000 1.353 96 N HN 0.252 9.174 8.380 0.294 -0.365 0.510 97 c N -1.385 117.263 118.600 0.081 0.000 3.214 97 c HA 0.350 nan 4.570 nan 0.000 0.378 97 c C -1.498 172.586 174.090 -0.011 0.000 2.231 97 c CA -1.674 54.609 56.329 -0.077 0.000 1.192 97 c CB 2.376 44.672 42.510 -0.357 0.000 2.621 97 c HN -0.404 7.912 8.230 0.143 0.000 0.433 98 Y N 2.343 122.521 120.300 -0.205 0.000 2.717 98 Y HA -0.094 nan 4.550 nan 0.000 0.330 98 Y C -1.744 174.294 175.900 0.229 0.000 1.217 98 Y CA -0.483 57.642 58.100 0.042 0.000 1.506 98 Y CB 0.378 38.881 38.460 0.072 0.000 1.268 98 Y HN 0.035 8.098 8.280 -0.362 0.000 0.561 99 P HA -0.015 nan 4.420 nan 0.000 0.262 99 P C -2.169 175.353 177.300 0.370 0.000 1.199 99 P CA 0.332 63.523 63.100 0.153 0.000 0.763 99 P CB 0.011 31.684 31.700 -0.046 0.000 0.790 100 Y N 0.423 120.828 120.300 0.175 0.000 2.634 100 Y HA 0.740 nan 4.550 nan 0.000 0.340 100 Y C -2.348 173.577 175.900 0.043 0.000 1.058 100 Y CA -2.911 55.261 58.100 0.120 0.000 1.081 100 Y CB 3.485 41.973 38.460 0.048 0.000 1.295 100 Y HN -0.315 7.975 8.280 0.017 0.000 0.487 101 D N -2.534 117.907 120.400 0.069 0.000 2.661 101 D HA 0.128 nan 4.640 nan 0.000 0.228 101 D C -2.302 174.028 176.300 0.050 0.000 1.183 101 D CA -1.150 52.814 54.000 -0.058 0.000 0.844 101 D CB 3.937 44.697 40.800 -0.067 0.000 1.555 101 D HN 0.332 8.811 8.370 0.181 0.000 0.453 102 V N -0.170 119.780 119.914 0.059 0.000 2.349 102 V HA 0.362 nan 4.120 nan 0.000 0.284 102 V C -0.755 175.326 176.094 -0.022 0.000 1.014 102 V CA -3.013 59.290 62.300 0.005 0.000 0.826 102 V CB 0.972 32.863 31.823 0.112 0.000 1.009 102 V HN 0.356 8.572 8.190 0.043 0.000 0.431 103 P HA -0.220 nan 4.420 nan 0.000 0.217 103 P C -0.432 176.884 177.300 0.027 0.000 1.162 103 P CA 2.521 65.592 63.100 -0.049 0.000 0.901 103 P CB 0.377 32.037 31.700 -0.065 0.000 0.793 104 D N -4.271 116.167 120.400 0.063 0.000 2.634 104 D HA 0.180 nan 4.640 nan 0.000 0.318 104 D C -0.095 176.277 176.300 0.121 0.000 1.226 104 D CA -2.191 51.877 54.000 0.113 0.000 0.899 104 D CB -0.494 40.399 40.800 0.155 0.000 1.025 104 D HN -0.304 8.093 8.370 0.047 0.000 0.501 105 Y N 5.178 125.462 120.300 -0.025 0.000 2.096 105 Y HA -0.629 nan 4.550 nan 0.000 0.278 105 Y C 0.107 175.964 175.900 -0.071 0.000 1.192 105 Y CA 4.344 62.410 58.100 -0.057 0.000 1.143 105 Y CB 0.190 38.611 38.460 -0.066 0.000 0.963 105 Y HN -0.288 8.056 8.280 0.195 0.054 0.505 106 A N -3.840 119.095 122.820 0.191 0.000 1.940 106 A HA -0.391 nan 4.320 nan 0.000 0.219 106 A C 2.251 179.825 177.584 -0.017 0.000 1.176 106 A CA 3.165 55.258 52.037 0.093 0.000 0.631 106 A CB -1.345 17.707 19.000 0.086 0.000 0.814 106 A HN 0.503 8.765 8.150 0.210 0.014 0.446 107 S N -0.347 115.350 115.700 -0.004 0.000 2.395 107 S HA -0.172 nan 4.470 nan 0.000 0.225 107 S C 1.780 176.235 174.600 -0.242 0.000 1.027 107 S CA 3.273 61.444 58.200 -0.049 0.000 0.965 107 S CB 0.110 63.366 63.200 0.093 0.000 0.812 107 S HN -0.643 7.890 8.310 0.055 -0.190 0.482 108 L N 2.432 123.456 121.223 -0.331 0.000 2.017 108 L HA -0.328 nan 4.340 nan 0.000 0.208 108 L C 0.751 177.309 176.870 -0.520 0.000 1.073 108 L CA 3.029 57.501 54.840 -0.612 0.000 0.745 108 L CB -0.380 41.351 42.059 -0.545 0.000 0.894 108 L HN -0.308 7.819 8.230 -0.171 0.000 0.432 109 R N -1.621 118.591 120.500 -0.481 0.000 2.091 109 R HA -0.500 nan 4.340 nan 0.000 0.238 109 R C 2.105 178.230 176.300 -0.291 0.000 1.136 109 R CA 3.885 59.728 56.100 -0.428 0.000 0.959 109 R CB -0.352 29.732 30.300 -0.360 0.000 0.856 109 R HN 0.436 8.411 8.270 -0.492 0.000 0.437 110 S N -0.635 114.933 115.700 -0.220 0.000 2.348 110 S HA -0.264 nan 4.470 nan 0.000 0.221 110 S C 1.942 176.444 174.600 -0.163 0.000 1.033 110 S CA 3.227 61.338 58.200 -0.147 0.000 1.010 110 S CB -0.166 62.973 63.200 -0.101 0.000 0.891 110 S HN -0.657 7.444 8.310 -0.215 0.081 0.442 111 L N 0.885 121.957 121.223 -0.252 0.000 2.046 111 L HA -0.321 nan 4.340 nan 0.000 0.208 111 L C 1.834 178.566 176.870 -0.230 0.000 1.077 111 L CA 3.131 57.806 54.840 -0.276 0.000 0.747 111 L CB 0.115 41.882 42.059 -0.487 0.000 0.896 111 L HN 0.005 8.051 8.230 -0.307 0.000 0.432 112 V N -1.680 118.072 119.914 -0.270 0.000 2.379 112 V HA -0.418 nan 4.120 nan 0.000 0.245 112 V C 1.663 177.773 176.094 0.027 0.000 1.044 112 V CA 3.967 66.164 62.300 -0.172 0.000 1.036 112 V CB -1.118 30.535 31.823 -0.284 0.000 0.664 112 V HN -0.002 7.976 8.190 -0.354 0.000 0.453 113 A N -1.184 121.623 122.820 -0.023 0.000 1.940 113 A HA -0.316 nan 4.320 nan 0.000 0.219 113 A C 2.196 179.920 177.584 0.234 0.000 1.176 113 A CA 3.419 55.533 52.037 0.128 0.000 0.631 113 A CB -0.574 18.407 19.000 -0.031 0.000 0.814 113 A HN 0.281 8.341 8.150 -0.150 0.000 0.446 114 S N -4.457 111.287 115.700 0.074 0.000 2.535 114 S HA -0.073 nan 4.470 nan 0.000 0.214 114 S C 1.621 176.206 174.600 -0.023 0.000 0.980 114 S CA 2.331 60.561 58.200 0.050 0.000 0.907 114 S CB -0.019 63.194 63.200 0.022 0.000 0.790 114 S HN 0.080 8.392 8.310 0.004 0.000 0.510 115 S N 2.270 117.938 115.700 -0.053 0.000 2.368 115 S HA -0.180 nan 4.470 nan 0.000 0.224 115 S C 1.257 175.709 174.600 -0.246 0.000 1.029 115 S CA 1.740 59.874 58.200 -0.111 0.000 0.988 115 S CB 0.074 63.217 63.200 -0.095 0.000 0.838 115 S HN -0.843 7.352 8.310 -0.032 0.096 0.462 116 G N 0.415 108.970 108.800 -0.409 0.000 2.136 116 G HA2 -0.308 nan 3.960 nan 0.000 0.242 116 G HA3 -0.308 nan 3.960 nan 0.000 0.242 116 G C -2.130 171.936 174.900 -1.389 0.000 0.989 116 G CA 0.586 44.979 45.100 -1.179 0.000 0.682 116 G HN -0.234 7.966 8.290 -0.151 0.000 0.522 117 T N -1.732 112.340 114.554 -0.803 0.000 2.982 117 T HA 0.466 nan 4.350 nan 0.000 0.321 117 T C -1.557 173.145 174.700 0.004 0.000 1.229 117 T CA -0.727 61.133 62.100 -0.400 0.000 1.044 117 T CB 1.823 70.565 68.868 -0.211 0.000 1.184 117 T HN -0.598 7.350 8.240 -0.485 0.000 0.477 118 L N 4.073 125.434 121.223 0.230 0.000 2.818 118 L HA 0.337 nan 4.340 nan 0.000 0.243 118 L C -0.272 176.843 176.870 0.408 0.000 1.185 118 L CA -1.026 54.063 54.840 0.416 0.000 0.988 118 L CB 0.690 43.014 42.059 0.441 0.000 1.292 118 L HN 0.599 8.949 8.230 0.200 0.000 0.519 119 E N 0.992 121.322 120.200 0.217 0.000 2.606 119 E HA -0.312 nan 4.350 nan 0.000 0.248 119 E C -1.717 174.902 176.600 0.031 0.000 1.005 119 E CA 1.320 57.776 56.400 0.092 0.000 0.946 119 E CB -0.100 29.595 29.700 -0.008 0.000 0.928 119 E HN -0.621 7.745 8.360 0.146 0.082 0.494 120 F N 6.896 126.695 119.950 -0.253 0.000 2.495 120 F HA 0.592 nan 4.527 nan 0.000 0.327 120 F C -1.401 174.133 175.800 -0.442 0.000 1.103 120 F CA -1.286 56.402 58.000 -0.520 0.000 0.949 120 F CB 2.860 41.496 39.000 -0.607 0.000 1.142 120 F HN -0.261 8.356 8.300 0.067 -0.277 0.457 121 I N 7.123 126.959 120.570 -1.224 0.000 2.389 121 I HA 0.240 nan 4.170 nan 0.000 0.288 121 I C -1.100 174.433 176.117 -0.975 0.000 0.999 121 I CA -1.967 58.761 61.300 -0.953 0.000 1.129 121 I CB 1.710 38.969 38.000 -1.236 0.000 1.288 121 I HN 0.836 7.978 8.210 -1.781 0.000 0.444 122 T N 8.485 122.795 114.554 -0.406 0.000 2.869 122 T HA 0.156 nan 4.350 nan 0.000 0.295 122 T C -0.906 173.753 174.700 -0.069 0.000 0.987 122 T CA -0.278 61.739 62.100 -0.138 0.000 1.109 122 T CB 0.356 69.281 68.868 0.096 0.000 0.932 122 T HN 0.241 8.334 8.240 -0.245 0.000 0.518 123 E N 5.302 125.540 120.200 0.063 0.000 2.263 123 E HA 0.304 nan 4.350 nan 0.000 0.264 123 E C 0.060 176.664 176.600 0.006 0.000 0.923 123 E CA -1.494 54.911 56.400 0.009 0.000 0.802 123 E CB 2.907 32.586 29.700 -0.035 0.000 1.228 123 E HN 0.454 8.825 8.360 0.201 0.109 0.417 124 G N 1.458 110.176 108.800 -0.137 0.000 3.343 124 G HA2 0.070 nan 3.960 nan 0.000 0.264 124 G HA3 0.070 nan 3.960 nan 0.000 0.264 124 G C -0.920 173.854 174.900 -0.209 0.000 0.884 124 G CA -0.309 44.729 45.100 -0.103 0.000 1.916 124 G HN 0.419 8.601 8.290 -0.180 0.000 0.618 125 F N 1.476 121.377 119.950 -0.081 0.000 2.443 125 F HA -0.101 nan 4.527 nan 0.000 0.353 125 F C 0.072 175.554 175.800 -0.530 0.000 1.101 125 F CA 0.623 58.413 58.000 -0.351 0.000 1.226 125 F CB 1.140 39.953 39.000 -0.311 0.000 1.140 125 F HN -0.687 7.733 8.300 0.275 0.044 0.557 126 T N 5.195 119.446 114.554 -0.506 0.000 2.788 126 T HA 0.201 nan 4.350 nan 0.000 0.296 126 T C -0.837 173.558 174.700 -0.509 0.000 1.009 126 T CA -0.421 61.453 62.100 -0.378 0.000 0.949 126 T CB 0.236 68.983 68.868 -0.201 0.000 0.946 126 T HN 0.217 8.173 8.240 -0.474 0.000 0.453 127 W N 6.727 128.063 121.300 0.060 0.000 2.295 127 W HA 0.173 nan 4.660 nan 0.000 0.333 127 W C 0.021 176.525 176.519 -0.024 0.000 0.990 127 W CA -1.567 55.785 57.345 0.011 0.000 1.453 127 W CB 0.012 29.471 29.460 -0.001 0.000 1.263 127 W HN 0.381 8.570 8.180 0.015 0.000 0.380 128 T N -0.078 114.535 114.554 0.099 0.000 2.771 128 T HA 0.276 nan 4.350 nan 0.000 0.291 128 T C 0.574 175.286 174.700 0.019 0.000 0.954 128 T CA -0.558 61.568 62.100 0.043 0.000 1.045 128 T CB -0.075 68.799 68.868 0.009 0.000 0.917 128 T HN 0.269 8.549 8.240 0.067 0.000 0.484 129 G N 4.101 112.898 108.800 -0.005 0.000 2.159 129 G HA2 -0.313 nan 3.960 nan 0.000 0.227 129 G HA3 -0.313 nan 3.960 nan 0.000 0.227 129 G C -2.244 172.589 174.900 -0.111 0.000 0.986 129 G CA 0.096 45.172 45.100 -0.041 0.000 0.651 129 G HN 0.581 8.875 8.290 0.006 0.000 0.523 130 V N -6.057 113.780 119.914 -0.127 0.000 3.001 130 V HA 0.720 nan 4.120 nan 0.000 0.314 130 V C -0.761 175.268 176.094 -0.108 0.000 1.099 130 V CA -3.242 58.920 62.300 -0.229 0.000 0.989 130 V CB 2.220 33.779 31.823 -0.441 0.000 1.040 130 V HN -0.800 7.323 8.190 -0.049 0.038 0.434 131 T N 5.059 119.546 114.554 -0.111 0.000 2.780 131 T HA 0.279 nan 4.350 nan 0.000 0.294 131 T C -0.675 173.974 174.700 -0.085 0.000 0.949 131 T CA 0.222 62.272 62.100 -0.083 0.000 1.074 131 T CB 0.232 69.037 68.868 -0.105 0.000 0.910 131 T HN 0.473 8.535 8.240 -0.129 0.101 0.501 132 Q N 5.303 125.079 119.800 -0.040 0.000 2.185 132 Q HA 0.213 nan 4.340 nan 0.000 0.225 132 Q C 0.085 176.057 176.000 -0.047 0.000 0.983 132 Q CA -0.068 55.720 55.803 -0.024 0.000 0.950 132 Q CB 1.379 30.155 28.738 0.062 0.000 1.176 132 Q HN 0.363 8.624 8.270 -0.015 0.000 0.510 133 N N -4.135 114.554 118.700 -0.018 0.000 2.747 133 N HA -0.406 nan 4.740 nan 0.000 0.249 133 N C -0.168 175.290 175.510 -0.085 0.000 1.107 133 N CA 0.587 53.635 53.050 -0.004 0.000 0.707 133 N CB -1.410 37.090 38.487 0.022 0.000 1.054 133 N HN 0.261 8.942 8.380 0.000 -0.301 0.555 134 G N -0.723 107.946 108.800 -0.219 0.000 2.484 134 G HA2 -0.169 nan 3.960 nan 0.000 0.235 134 G HA3 -0.169 nan 3.960 nan 0.000 0.235 134 G C -0.815 173.921 174.900 -0.274 0.000 1.282 134 G CA 0.282 45.096 45.100 -0.476 0.000 0.857 134 G HN -0.258 7.883 8.290 -0.199 0.030 0.571 135 G N -0.861 107.807 108.800 -0.221 0.000 2.766 135 G HA2 0.519 nan 3.960 nan 0.000 0.288 135 G HA3 0.519 nan 3.960 nan 0.000 0.288 135 G C -2.203 172.808 174.900 0.186 0.000 1.408 135 G CA -0.628 44.538 45.100 0.109 0.000 0.852 135 G HN -0.309 7.770 8.290 -0.352 0.000 0.487 136 S N -3.044 112.869 115.700 0.355 0.000 2.588 136 S HA 0.277 nan 4.470 nan 0.000 0.275 136 S C -0.353 174.374 174.600 0.212 0.000 1.130 136 S CA -1.838 56.580 58.200 0.364 0.000 0.855 136 S CB 2.258 65.876 63.200 0.697 0.000 1.116 136 S HN 0.358 8.842 8.310 0.355 0.039 0.472 137 N N 3.393 122.173 118.700 0.134 0.000 2.494 137 N HA -0.089 nan 4.740 nan 0.000 0.182 137 N C 0.578 176.116 175.510 0.048 0.000 1.076 137 N CA 1.688 54.781 53.050 0.073 0.000 0.908 137 N CB -0.263 38.249 38.487 0.041 0.000 0.967 137 N HN 0.534 8.994 8.380 0.134 0.000 0.449 138 A N -1.930 120.915 122.820 0.042 0.000 2.206 138 A HA -0.003 nan 4.320 nan 0.000 0.211 138 A C -0.647 176.946 177.584 0.014 0.000 1.158 138 A CA 0.872 52.897 52.037 -0.020 0.000 0.761 138 A CB 0.086 19.003 19.000 -0.138 0.000 0.801 138 A HN -0.247 7.921 8.150 0.081 0.031 0.473 139 c N -1.871 116.768 118.600 0.064 0.000 3.163 139 c HA 0.223 nan 4.570 nan 0.000 0.228 139 c C -1.713 172.405 174.090 0.047 0.000 1.593 139 c CA -1.308 55.029 56.329 0.015 0.000 1.489 139 c CB -1.626 40.855 42.510 -0.048 0.000 2.294 139 c HN -0.664 7.455 8.230 0.115 0.180 0.508 140 K N 1.267 121.696 120.400 0.049 0.000 2.453 140 K HA -0.218 nan 4.320 nan 0.000 0.280 140 K C -0.816 175.816 176.600 0.053 0.000 1.045 140 K CA 0.639 56.958 56.287 0.053 0.000 1.059 140 K CB 0.201 32.727 32.500 0.044 0.000 0.901 140 K HN 0.049 8.324 8.250 0.041 0.000 0.475 141 R N 7.684 128.217 120.500 0.055 0.000 2.320 141 R HA 0.095 nan 4.340 nan 0.000 0.319 141 R C -0.264 176.065 176.300 0.048 0.000 0.969 141 R CA -1.064 55.068 56.100 0.053 0.000 0.857 141 R CB 0.796 31.130 30.300 0.057 0.000 1.160 141 R HN -0.249 8.057 8.270 0.059 0.000 0.491 142 G N 8.189 117.016 108.800 0.046 0.000 2.527 142 G HA2 -0.328 nan 3.960 nan 0.000 0.268 142 G HA3 -0.328 nan 3.960 nan 0.000 0.268 142 G C -1.744 173.177 174.900 0.035 0.000 1.175 142 G CA 0.074 45.197 45.100 0.039 0.000 0.962 142 G HN 0.151 8.472 8.290 0.051 0.000 0.560 143 P HA 0.034 nan 4.420 nan 0.000 0.224 143 P C -0.600 176.717 177.300 0.028 0.000 1.157 143 P CA 0.468 63.584 63.100 0.026 0.000 0.799 143 P CB 0.683 32.396 31.700 0.022 0.000 0.809 144 G N -1.286 107.532 108.800 0.031 0.000 2.543 144 G HA2 0.155 nan 3.960 nan 0.000 0.290 144 G HA3 0.155 nan 3.960 nan 0.000 0.290 144 G C -0.842 174.084 174.900 0.043 0.000 1.310 144 G CA -1.832 43.287 45.100 0.032 0.000 1.025 144 G HN -0.769 7.497 8.290 0.033 0.044 0.502 145 S N 0.131 115.857 115.700 0.044 0.000 2.584 145 S HA 0.186 nan 4.470 nan 0.000 0.270 145 S C -0.406 174.247 174.600 0.087 0.000 1.346 145 S CA 1.287 59.527 58.200 0.067 0.000 1.018 145 S CB 0.523 63.756 63.200 0.054 0.000 0.899 145 S HN 0.152 8.482 8.310 0.033 0.000 0.542 146 G N 0.071 108.951 108.800 0.133 0.000 2.682 146 G HA2 0.368 nan 3.960 nan 0.000 0.303 146 G HA3 0.368 nan 3.960 nan 0.000 0.303 146 G C -3.400 171.672 174.900 0.286 0.000 1.341 146 G CA -0.020 45.174 45.100 0.157 0.000 0.784 146 G HN 0.487 8.872 8.290 0.158 0.000 0.497 147 F N -2.759 117.190 119.950 -0.001 0.000 3.052 147 F HA 0.368 nan 4.527 nan 0.000 0.323 147 F C -2.053 173.663 175.800 -0.139 0.000 1.178 147 F CA -2.240 55.716 58.000 -0.073 0.000 0.892 147 F CB 3.745 42.818 39.000 0.122 0.000 1.416 147 F HN -0.205 8.214 8.300 0.198 0.000 0.488 148 F N 1.054 120.787 119.950 -0.363 0.000 2.578 148 F HA -0.081 nan 4.527 nan 0.000 0.376 148 F C 1.406 177.188 175.800 -0.030 0.000 1.085 148 F CA 0.799 58.655 58.000 -0.240 0.000 1.260 148 F CB -0.149 38.603 39.000 -0.414 0.000 1.095 148 F HN 0.073 7.562 8.300 -1.352 0.000 0.573 149 S N 5.714 121.483 115.700 0.115 0.000 2.419 149 S HA -0.356 nan 4.470 nan 0.000 0.233 149 S C 1.272 175.875 174.600 0.005 0.000 1.016 149 S CA 2.720 60.959 58.200 0.065 0.000 0.974 149 S CB -0.015 63.193 63.200 0.014 0.000 0.786 149 S HN 0.665 8.908 8.310 0.095 0.124 0.492 150 R N -0.830 119.642 120.500 -0.047 0.000 2.359 150 R HA 0.212 nan 4.340 nan 0.000 0.231 150 R C -1.727 174.601 176.300 0.047 0.000 0.913 150 R CA -0.601 55.373 56.100 -0.210 0.000 1.075 150 R CB 0.381 30.458 30.300 -0.372 0.000 1.087 150 R HN -0.622 7.633 8.270 0.014 0.024 0.515 151 L N -2.898 118.433 121.223 0.180 0.000 2.309 151 L HA 0.514 nan 4.340 nan 0.000 0.261 151 L C -2.427 174.637 176.870 0.323 0.000 1.021 151 L CA -1.477 53.519 54.840 0.259 0.000 0.823 151 L CB 3.755 45.972 42.059 0.263 0.000 1.366 151 L HN -0.602 7.696 8.230 0.218 0.062 0.423 152 N N -0.708 118.129 118.700 0.229 0.000 2.549 152 N HA 0.257 nan 4.740 nan 0.000 0.281 152 N C -2.190 173.354 175.510 0.057 0.000 1.084 152 N CA -0.919 52.216 53.050 0.142 0.000 0.862 152 N CB 2.005 40.542 38.487 0.084 0.000 1.333 152 N HN 0.278 8.761 8.380 0.173 0.000 0.523 153 W N 6.831 127.993 121.300 -0.231 0.000 2.388 153 W HA 0.252 nan 4.660 nan 0.000 0.308 153 W C -2.001 174.376 176.519 -0.236 0.000 1.263 153 W CA -1.805 55.331 57.345 -0.349 0.000 1.286 153 W CB 0.186 29.188 29.460 -0.764 0.000 1.294 153 W HN 0.468 8.696 8.180 0.080 0.000 0.493 154 L N 8.668 130.010 121.223 0.199 0.000 2.309 154 L HA 0.570 nan 4.340 nan 0.000 0.282 154 L C -1.147 175.899 176.870 0.293 0.000 1.036 154 L CA -0.750 54.128 54.840 0.063 0.000 0.806 154 L CB 0.849 42.853 42.059 -0.092 0.000 1.220 154 L HN -0.394 8.000 8.230 0.273 0.000 0.429 155 T N -2.164 112.445 114.554 0.091 0.000 2.888 155 T HA 0.659 nan 4.350 nan 0.000 0.288 155 T C -0.658 174.112 174.700 0.116 0.000 1.063 155 T CA -2.227 59.959 62.100 0.144 0.000 1.010 155 T CB 3.042 71.772 68.868 -0.231 0.000 1.214 155 T HN 0.477 8.687 8.240 -0.050 0.000 0.533 156 K N -0.896 119.617 120.400 0.189 0.000 2.397 156 K HA -0.028 nan 4.320 nan 0.000 0.265 156 K C -0.356 176.233 176.600 -0.019 0.000 0.982 156 K CA 0.748 57.108 56.287 0.121 0.000 0.931 156 K CB 0.323 32.890 32.500 0.111 0.000 0.943 156 K HN 0.301 8.637 8.250 0.143 0.000 0.501 157 S N 1.955 117.637 115.700 -0.031 0.000 2.474 157 S HA 0.216 nan 4.470 nan 0.000 0.321 157 S C 0.179 174.770 174.600 -0.014 0.000 1.080 157 S CA -0.931 57.248 58.200 -0.036 0.000 1.106 157 S CB 0.773 63.946 63.200 -0.044 0.000 0.984 157 S HN -0.109 8.184 8.310 -0.028 0.000 0.464 158 G N 7.984 116.774 108.800 -0.018 0.000 3.181 158 G HA2 -0.476 nan 3.960 nan 0.000 0.322 158 G HA3 -0.476 nan 3.960 nan 0.000 0.322 158 G C -0.651 174.250 174.900 0.001 0.000 1.246 158 G CA 2.145 47.240 45.100 -0.009 0.000 0.989 158 G HN 0.552 8.825 8.290 -0.028 0.000 0.607 159 S N 3.667 119.375 115.700 0.013 0.000 2.846 159 S HA 0.247 nan 4.470 nan 0.000 0.249 159 S C -0.941 173.685 174.600 0.045 0.000 1.028 159 S CA -0.398 57.816 58.200 0.023 0.000 1.043 159 S CB 1.588 64.798 63.200 0.017 0.000 0.990 159 S HN -0.230 8.087 8.310 0.012 0.000 0.564 160 T N 1.635 116.222 114.554 0.056 0.000 2.923 160 T HA 0.306 nan 4.350 nan 0.000 0.311 160 T C -2.896 171.885 174.700 0.134 0.000 1.183 160 T CA -0.134 62.020 62.100 0.090 0.000 1.020 160 T CB 2.769 71.674 68.868 0.062 0.000 1.165 160 T HN -0.324 7.939 8.240 0.039 0.000 0.482 161 Y N 3.547 123.876 120.300 0.047 0.000 2.376 161 Y HA 0.400 nan 4.550 nan 0.000 0.326 161 Y C -2.509 173.426 175.900 0.058 0.000 0.970 161 Y CA -3.803 54.336 58.100 0.065 0.000 1.248 161 Y CB 1.812 40.334 38.460 0.102 0.000 1.117 161 Y HN 0.333 8.763 8.280 0.251 0.000 0.476 162 P HA 0.033 nan 4.420 nan 0.000 0.277 162 P C -1.560 175.857 177.300 0.195 0.000 1.276 162 P CA -0.833 62.345 63.100 0.130 0.000 0.788 162 P CB 0.999 32.728 31.700 0.049 0.000 1.114 163 V N -0.667 119.324 119.914 0.129 0.000 2.387 163 V HA -0.030 nan 4.120 nan 0.000 0.260 163 V C -0.090 176.073 176.094 0.115 0.000 1.054 163 V CA -0.131 62.243 62.300 0.123 0.000 0.967 163 V CB -0.684 31.184 31.823 0.075 0.000 1.036 163 V HN 0.004 8.250 8.190 0.093 0.000 0.481 164 L N 8.857 130.175 121.223 0.159 0.000 2.380 164 L HA 0.077 nan 4.340 nan 0.000 0.273 164 L C -0.797 176.152 176.870 0.130 0.000 1.138 164 L CA 0.102 55.047 54.840 0.176 0.000 0.832 164 L CB 0.777 43.009 42.059 0.289 0.000 1.124 164 L HN 0.701 9.054 8.230 0.204 0.000 0.454 165 N N 3.791 122.545 118.700 0.091 0.000 2.675 165 N HA 0.218 nan 4.740 nan 0.000 0.254 165 N C -1.328 174.191 175.510 0.015 0.000 1.224 165 N CA -0.084 52.993 53.050 0.045 0.000 0.777 165 N CB 1.016 39.515 38.487 0.021 0.000 1.256 165 N HN -0.044 8.385 8.380 0.081 0.000 0.531 166 V N 0.298 120.223 119.914 0.018 0.000 2.994 166 V HA 0.748 nan 4.120 nan 0.000 0.318 166 V C -2.532 173.550 176.094 -0.020 0.000 1.085 166 V CA -2.646 59.624 62.300 -0.050 0.000 0.998 166 V CB 4.109 35.816 31.823 -0.192 0.000 1.063 166 V HN 0.651 8.880 8.190 0.064 0.000 0.447 167 T N 2.108 116.634 114.554 -0.047 0.000 2.916 167 T HA 0.600 nan 4.350 nan 0.000 0.305 167 T C -1.823 172.825 174.700 -0.087 0.000 1.119 167 T CA 0.023 62.096 62.100 -0.045 0.000 1.008 167 T CB 1.399 70.233 68.868 -0.056 0.000 1.129 167 T HN -0.101 8.086 8.240 -0.088 0.000 0.480 168 M N 6.090 125.645 119.600 -0.074 0.000 2.124 168 M HA 0.625 nan 4.480 nan 0.000 0.280 168 M C -2.992 173.270 176.300 -0.064 0.000 0.954 168 M CA -2.976 52.248 55.300 -0.127 0.000 0.958 168 M CB 4.053 36.562 32.600 -0.152 0.000 1.611 168 M HN 0.775 8.933 8.290 -0.048 0.103 0.449 169 P HA 0.256 nan 4.420 nan 0.000 0.279 169 P C -1.827 175.432 177.300 -0.067 0.000 1.239 169 P CA -0.789 62.274 63.100 -0.062 0.000 0.789 169 P CB 0.567 32.224 31.700 -0.072 0.000 0.933 170 N N 2.160 120.816 118.700 -0.074 0.000 2.469 170 N HA 0.053 nan 4.740 nan 0.000 0.239 170 N C -0.203 175.206 175.510 -0.167 0.000 1.053 170 N CA -1.167 51.800 53.050 -0.139 0.000 0.937 170 N CB 0.376 38.786 38.487 -0.129 0.000 1.163 170 N HN 0.101 8.446 8.380 -0.059 0.000 0.509 171 N N 4.846 123.432 118.700 -0.190 0.000 2.254 171 N HA 0.012 nan 4.740 nan 0.000 0.190 171 N C -0.216 175.161 175.510 -0.223 0.000 1.107 171 N CA 0.493 53.444 53.050 -0.166 0.000 0.869 171 N CB 1.559 39.976 38.487 -0.116 0.000 0.983 171 N HN 0.249 8.505 8.380 -0.207 0.000 0.487 172 D N 0.401 120.570 120.400 -0.385 0.000 2.440 172 D HA 0.129 nan 4.640 nan 0.000 0.269 172 D C -1.050 174.944 176.300 -0.509 0.000 1.249 172 D CA -0.310 53.373 54.000 -0.529 0.000 1.055 172 D CB 0.724 40.878 40.800 -1.076 0.000 1.104 172 D HN -0.491 7.753 8.370 -0.447 -0.142 0.561 173 N N -1.888 116.533 118.700 -0.464 0.000 2.328 173 N HA 0.062 nan 4.740 nan 0.000 0.247 173 N C -1.535 173.918 175.510 -0.096 0.000 1.165 173 N CA -0.144 52.788 53.050 -0.196 0.000 0.873 173 N CB -0.127 38.335 38.487 -0.043 0.000 1.125 173 N HN 0.267 8.360 8.380 -0.477 0.000 0.513 174 F N -3.425 116.504 119.950 -0.036 0.000 2.650 174 F HA 0.228 nan 4.527 nan 0.000 0.320 174 F C -1.799 173.971 175.800 -0.051 0.000 1.091 174 F CA -2.171 55.811 58.000 -0.030 0.000 0.962 174 F CB 2.046 41.037 39.000 -0.015 0.000 1.363 174 F HN -0.828 6.824 8.300 -0.962 0.071 0.482 175 D N 0.029 120.577 120.400 0.247 0.000 2.313 175 D HA 0.127 nan 4.640 nan 0.000 0.247 175 D C -0.816 175.610 176.300 0.211 0.000 1.094 175 D CA -0.070 54.022 54.000 0.155 0.000 0.925 175 D CB 1.189 42.069 40.800 0.133 0.000 1.188 175 D HN 0.054 8.570 8.370 0.244 0.000 0.430 176 K N -0.410 120.039 120.400 0.081 0.000 2.323 176 K HA 0.651 nan 4.320 nan 0.000 0.259 176 K C -1.436 175.214 176.600 0.084 0.000 0.947 176 K CA -1.245 55.020 56.287 -0.036 0.000 0.819 176 K CB 2.629 34.900 32.500 -0.382 0.000 1.109 176 K HN 0.136 8.434 8.250 0.079 0.000 0.429 177 L N 5.618 126.935 121.223 0.157 0.000 2.264 177 L HA 0.484 nan 4.340 nan 0.000 0.289 177 L C -2.138 174.895 176.870 0.272 0.000 1.044 177 L CA -0.951 54.045 54.840 0.260 0.000 0.807 177 L CB 1.683 43.881 42.059 0.232 0.000 1.192 177 L HN 0.413 8.772 8.230 0.215 0.000 0.425 178 Y N 7.168 127.758 120.300 0.483 0.000 2.331 178 Y HA 0.282 nan 4.550 nan 0.000 0.338 178 Y C -1.112 175.106 175.900 0.530 0.000 0.992 178 Y CA -1.030 57.395 58.100 0.541 0.000 1.121 178 Y CB 2.231 41.001 38.460 0.516 0.000 1.184 178 Y HN 0.906 9.576 8.280 0.651 0.000 0.469 179 I N 4.589 125.534 120.570 0.625 0.000 2.336 179 I HA 0.432 nan 4.170 nan 0.000 0.292 179 I C -0.891 175.462 176.117 0.394 0.000 0.991 179 I CA -2.168 59.342 61.300 0.351 0.000 1.227 179 I CB 0.269 38.386 38.000 0.195 0.000 1.366 179 I HN 0.384 9.020 8.210 0.710 0.000 0.466 180 W N 2.281 123.702 121.300 0.202 0.000 3.098 180 W HA 0.775 nan 4.660 nan 0.000 0.367 180 W C -2.670 173.914 176.519 0.108 0.000 1.163 180 W CA -1.728 55.694 57.345 0.129 0.000 1.113 180 W CB 2.116 31.642 29.460 0.110 0.000 1.501 180 W HN 0.514 8.536 8.180 -0.264 0.000 0.598 181 G N -3.351 105.730 108.800 0.469 0.000 2.489 181 G HA2 0.662 nan 3.960 nan 0.000 0.305 181 G HA3 0.662 nan 3.960 nan 0.000 0.305 181 G C -3.501 171.582 174.900 0.305 0.000 1.311 181 G CA 0.201 45.464 45.100 0.271 0.000 0.813 181 G HN 0.081 8.711 8.290 0.566 0.000 0.480 182 I N -1.513 119.146 120.570 0.148 0.000 2.769 182 I HA 0.679 nan 4.170 nan 0.000 0.298 182 I C -2.640 173.373 176.117 -0.173 0.000 1.128 182 I CA -2.199 59.092 61.300 -0.016 0.000 1.031 182 I CB 3.993 41.994 38.000 0.002 0.000 1.235 182 I HN 0.104 8.380 8.210 0.111 0.000 0.423 183 H N 8.863 127.736 119.070 -0.329 0.000 2.519 183 H HA 0.331 nan 4.556 nan 0.000 0.316 183 H C -1.489 173.696 175.328 -0.239 0.000 1.065 183 H CA -1.679 54.206 56.048 -0.271 0.000 1.264 183 H CB 1.863 31.510 29.762 -0.191 0.000 1.413 183 H HN 0.231 8.401 8.280 -0.183 0.000 0.465 184 H N 7.969 126.840 119.070 -0.332 0.000 2.741 184 H HA 0.343 nan 4.556 nan 0.000 0.282 184 H C -2.024 173.087 175.328 -0.362 0.000 1.122 184 H CA -1.946 53.967 56.048 -0.226 0.000 1.293 184 H CB 0.345 30.053 29.762 -0.089 0.000 1.415 184 H HN 0.486 8.556 8.280 -0.350 0.000 0.472 185 P HA 0.016 nan 4.420 nan 0.000 0.272 185 P C -0.277 177.080 177.300 0.095 0.000 1.230 185 P CA 0.132 63.270 63.100 0.064 0.000 0.788 185 P CB 0.840 32.683 31.700 0.238 0.000 0.949 186 S N 0.821 116.596 115.700 0.126 0.000 2.425 186 S HA -0.112 nan 4.470 nan 0.000 0.225 186 S C -0.860 173.799 174.600 0.099 0.000 1.024 186 S CA 3.011 61.275 58.200 0.107 0.000 0.951 186 S CB 0.956 64.227 63.200 0.117 0.000 0.796 186 S HN 0.096 8.997 8.310 0.167 -0.490 0.498 187 T N -5.854 108.765 114.554 0.108 0.000 2.906 187 T HA 0.271 nan 4.350 nan 0.000 0.295 187 T C 0.132 174.887 174.700 0.091 0.000 1.075 187 T CA -2.483 59.671 62.100 0.090 0.000 1.005 187 T CB 3.850 72.768 68.868 0.083 0.000 1.136 187 T HN -0.586 7.731 8.240 0.129 0.000 0.498 188 N N 2.147 120.891 118.700 0.074 0.000 2.223 188 N HA -0.421 nan 4.740 nan 0.000 0.185 188 N C 1.745 177.296 175.510 0.067 0.000 1.016 188 N CA 4.021 57.113 53.050 0.071 0.000 0.863 188 N CB -0.339 38.181 38.487 0.055 0.000 0.983 188 N HN 0.537 8.957 8.380 0.066 0.000 0.429 189 Q N 0.193 120.029 119.800 0.060 0.000 2.020 189 Q HA -0.287 nan 4.340 nan 0.000 0.202 189 Q C 1.686 177.717 176.000 0.053 0.000 0.982 189 Q CA 3.445 59.278 55.803 0.050 0.000 0.838 189 Q CB -0.527 28.240 28.738 0.047 0.000 0.899 189 Q HN 0.270 8.557 8.270 0.061 0.020 0.423 190 E N -0.432 119.813 120.200 0.076 0.000 2.097 190 E HA -0.480 nan 4.350 nan 0.000 0.196 190 E C 1.985 178.633 176.600 0.080 0.000 1.000 190 E CA 3.092 59.546 56.400 0.089 0.000 0.804 190 E CB -0.230 29.561 29.700 0.151 0.000 0.740 190 E HN -0.362 7.981 8.360 0.085 0.068 0.454 191 Q N -1.219 118.658 119.800 0.129 0.000 2.030 191 Q HA -0.347 nan 4.340 nan 0.000 0.204 191 Q C 2.364 178.420 176.000 0.093 0.000 0.986 191 Q CA 3.151 59.062 55.803 0.180 0.000 0.843 191 Q CB -0.289 28.549 28.738 0.167 0.000 0.904 191 Q HN -0.095 8.252 8.270 0.128 0.000 0.420 192 T N -3.442 111.145 114.554 0.055 0.000 2.904 192 T HA -0.169 nan 4.350 nan 0.000 0.267 192 T C 2.782 177.473 174.700 -0.015 0.000 1.059 192 T CA 3.607 65.725 62.100 0.030 0.000 1.137 192 T CB -0.979 67.910 68.868 0.034 0.000 0.879 192 T HN -0.204 8.071 8.240 0.060 0.000 0.467 193 S N 4.274 119.953 115.700 -0.035 0.000 2.356 193 S HA -0.311 nan 4.470 nan 0.000 0.223 193 S C 1.823 176.332 174.600 -0.151 0.000 1.032 193 S CA 4.251 62.410 58.200 -0.068 0.000 1.005 193 S CB -0.308 62.859 63.200 -0.056 0.000 0.867 193 S HN 0.032 8.335 8.310 -0.011 0.000 0.449 194 L N -0.196 120.850 121.223 -0.295 0.000 2.102 194 L HA -0.179 nan 4.340 nan 0.000 0.202 194 L C 1.448 177.964 176.870 -0.590 0.000 1.076 194 L CA 3.303 57.781 54.840 -0.604 0.000 0.761 194 L CB 0.530 41.914 42.059 -1.125 0.000 0.921 194 L HN -0.019 8.064 8.230 -0.246 0.000 0.444 195 Y N -6.785 113.520 120.300 0.008 0.000 2.557 195 Y HA 0.061 nan 4.550 nan 0.000 0.247 195 Y C 0.731 176.600 175.900 -0.052 0.000 1.164 195 Y CA -0.038 58.003 58.100 -0.098 0.000 1.218 195 Y CB -0.460 37.823 38.460 -0.296 0.000 1.210 195 Y HN 0.247 8.339 8.280 -0.314 0.000 0.529 196 V N -2.354 117.602 119.914 0.070 0.000 0.565 196 V HA -0.641 nan 4.120 nan 0.000 0.092 196 V C 0.524 176.655 176.094 0.062 0.000 1.978 196 V CA 3.015 65.356 62.300 0.068 0.000 3.460 196 V CB -1.138 30.746 31.823 0.102 0.000 0.751 196 V HN -0.267 7.841 8.190 0.013 0.089 0.781 197 Q N -0.304 119.530 119.800 0.057 0.000 2.304 197 Q HA -0.060 nan 4.340 nan 0.000 0.301 197 Q C -0.317 175.711 176.000 0.046 0.000 1.063 197 Q CA 0.226 56.052 55.803 0.038 0.000 0.947 197 Q CB 0.503 29.245 28.738 0.007 0.000 1.201 197 Q HN -0.158 8.104 8.270 0.060 0.044 0.389 198 A N 3.215 126.059 122.820 0.040 0.000 2.206 198 A HA -0.062 nan 4.320 nan 0.000 0.211 198 A C -0.816 176.793 177.584 0.042 0.000 1.158 198 A CA 1.242 53.307 52.037 0.046 0.000 0.761 198 A CB 0.206 19.229 19.000 0.038 0.000 0.801 198 A HN 0.184 8.354 8.150 0.034 0.000 0.473 199 S N -2.894 112.820 115.700 0.024 0.000 2.750 199 S HA 0.106 nan 4.470 nan 0.000 0.276 199 S C -0.811 173.774 174.600 -0.025 0.000 1.165 199 S CA -0.506 57.699 58.200 0.009 0.000 1.047 199 S CB 1.238 64.444 63.200 0.010 0.000 1.056 199 S HN -0.693 7.570 8.310 0.017 0.057 0.481 200 G N 1.834 110.598 108.800 -0.059 0.000 2.563 200 G HA2 0.304 nan 3.960 nan 0.000 0.283 200 G HA3 0.304 nan 3.960 nan 0.000 0.283 200 G C -1.931 172.906 174.900 -0.105 0.000 1.309 200 G CA -0.603 44.415 45.100 -0.137 0.000 1.022 200 G HN 0.039 8.305 8.290 -0.039 0.000 0.501 201 R N -1.976 118.449 120.500 -0.126 0.000 2.736 201 R HA 0.239 nan 4.340 nan 0.000 0.250 201 R C -2.179 174.054 176.300 -0.111 0.000 1.098 201 R CA 0.335 56.379 56.100 -0.093 0.000 0.978 201 R CB 3.212 33.473 30.300 -0.065 0.000 1.263 201 R HN -0.343 7.823 8.270 -0.173 0.000 0.460 202 V N 6.235 126.080 119.914 -0.116 0.000 2.531 202 V HA 0.665 nan 4.120 nan 0.000 0.301 202 V C -1.984 173.992 176.094 -0.198 0.000 1.034 202 V CA -0.999 61.203 62.300 -0.163 0.000 0.865 202 V CB 3.076 34.807 31.823 -0.152 0.000 0.995 202 V HN 0.732 8.863 8.190 -0.098 0.000 0.424 203 T N 9.446 123.867 114.554 -0.222 0.000 2.847 203 T HA 0.615 nan 4.350 nan 0.000 0.291 203 T C -2.006 172.510 174.700 -0.306 0.000 0.998 203 T CA -0.586 61.386 62.100 -0.213 0.000 0.967 203 T CB 1.249 70.041 68.868 -0.126 0.000 0.954 203 T HN 0.721 8.836 8.240 -0.209 0.000 0.441 204 V N 7.759 127.441 119.914 -0.387 0.000 2.487 204 V HA 0.805 nan 4.120 nan 0.000 0.298 204 V C -1.910 174.065 176.094 -0.198 0.000 1.028 204 V CA -1.543 60.500 62.300 -0.429 0.000 0.860 204 V CB 1.836 33.115 31.823 -0.905 0.000 0.991 204 V HN 0.897 8.897 8.190 -0.318 0.000 0.427 205 S N 6.605 122.220 115.700 -0.142 0.000 2.618 205 S HA 0.874 nan 4.470 nan 0.000 0.277 205 S C -1.378 173.193 174.600 -0.049 0.000 1.138 205 S CA -1.553 56.603 58.200 -0.073 0.000 0.844 205 S CB 3.354 66.513 63.200 -0.068 0.000 1.127 205 S HN 0.451 8.663 8.310 -0.163 0.000 0.474 206 T N -3.774 110.768 114.554 -0.020 0.000 2.773 206 T HA 0.636 nan 4.350 nan 0.000 0.278 206 T C 1.426 176.120 174.700 -0.009 0.000 1.011 206 T CA -1.856 60.240 62.100 -0.007 0.000 1.014 206 T CB 2.864 71.746 68.868 0.023 0.000 1.293 206 T HN 0.541 8.771 8.240 -0.016 0.000 0.554 207 R N -0.268 120.229 120.500 -0.005 0.000 2.152 207 R HA -0.223 nan 4.340 nan 0.000 0.232 207 R C 1.561 177.860 176.300 -0.002 0.000 1.117 207 R CA 2.815 58.911 56.100 -0.007 0.000 0.981 207 R CB 0.162 30.458 30.300 -0.007 0.000 0.870 207 R HN 0.438 9.180 8.270 -0.002 -0.473 0.451 208 R N -3.447 117.057 120.500 0.006 0.000 2.265 208 R HA 0.004 nan 4.340 nan 0.000 0.194 208 R C -0.193 176.111 176.300 0.007 0.000 0.931 208 R CA 0.820 56.926 56.100 0.010 0.000 1.032 208 R CB 0.766 31.078 30.300 0.021 0.000 0.980 208 R HN 0.000 8.248 8.270 0.011 0.029 0.497 209 S N -2.783 112.918 115.700 0.003 0.000 2.656 209 S HA 0.264 nan 4.470 nan 0.000 0.273 209 S C -2.311 172.281 174.600 -0.013 0.000 1.168 209 S CA -0.948 57.250 58.200 -0.003 0.000 0.817 209 S CB 2.377 65.579 63.200 0.002 0.000 1.146 209 S HN -0.639 7.568 8.310 0.002 0.105 0.475 210 Q N -3.488 116.300 119.800 -0.021 0.000 2.426 210 Q HA 0.566 nan 4.340 nan 0.000 0.278 210 Q C -1.795 174.186 176.000 -0.033 0.000 1.007 210 Q CA -0.472 55.311 55.803 -0.034 0.000 0.850 210 Q CB 3.320 32.033 28.738 -0.040 0.000 1.427 210 Q HN 0.060 8.318 8.270 -0.020 0.000 0.391 211 Q N 0.501 120.279 119.800 -0.037 0.000 2.323 211 Q HA 0.413 nan 4.340 nan 0.000 0.271 211 Q C -1.864 174.093 176.000 -0.072 0.000 1.048 211 Q CA -0.551 55.233 55.803 -0.032 0.000 0.792 211 Q CB 4.575 33.342 28.738 0.049 0.000 1.280 211 Q HN 0.515 8.751 8.270 -0.056 0.000 0.441 212 T N 5.479 119.988 114.554 -0.076 0.000 2.841 212 T HA 0.722 nan 4.350 nan 0.000 0.285 212 T C -1.041 173.607 174.700 -0.086 0.000 0.991 212 T CA -0.627 61.421 62.100 -0.087 0.000 0.966 212 T CB 0.743 69.571 68.868 -0.067 0.000 0.962 212 T HN 0.075 8.276 8.240 -0.065 0.000 0.438 213 I N 6.464 126.976 120.570 -0.096 0.000 2.465 213 I HA 0.351 nan 4.170 nan 0.000 0.291 213 I C -1.993 174.101 176.117 -0.039 0.000 1.014 213 I CA -1.590 59.659 61.300 -0.085 0.000 1.093 213 I CB 3.694 41.584 38.000 -0.184 0.000 1.267 213 I HN 0.884 9.035 8.210 -0.099 0.000 0.431 214 I N 0.636 121.206 120.570 -0.001 0.000 2.441 214 I HA 0.641 nan 4.170 nan 0.000 0.295 214 I C -1.994 174.157 176.117 0.057 0.000 0.994 214 I CA -3.768 57.534 61.300 0.003 0.000 1.144 214 I CB 1.495 39.498 38.000 0.005 0.000 1.314 214 I HN -0.125 8.096 8.210 0.019 0.000 0.445 215 P HA 0.042 nan 4.420 nan 0.000 0.272 215 P C -2.171 175.275 177.300 0.244 0.000 1.254 215 P CA -0.409 62.748 63.100 0.094 0.000 0.795 215 P CB 0.738 32.406 31.700 -0.054 0.000 1.022 216 N N -1.430 117.546 118.700 0.460 0.000 2.480 216 N HA 0.276 nan 4.740 nan 0.000 0.289 216 N C -0.973 174.617 175.510 0.133 0.000 1.073 216 N CA -0.385 52.767 53.050 0.170 0.000 0.885 216 N CB 3.373 41.860 38.487 0.001 0.000 1.421 216 N HN 0.185 9.207 8.380 1.069 0.000 0.503 217 I N 2.572 123.197 120.570 0.092 0.000 2.396 217 I HA 0.344 nan 4.170 nan 0.000 0.292 217 I C 0.125 176.273 176.117 0.053 0.000 0.999 217 I CA 0.256 61.605 61.300 0.082 0.000 1.310 217 I CB 0.783 38.832 38.000 0.083 0.000 1.404 217 I HN 0.385 8.643 8.210 0.079 0.000 0.496 218 G N 5.202 114.034 108.800 0.053 0.000 2.347 218 G HA2 -0.120 nan 3.960 nan 0.000 0.303 218 G HA3 -0.120 nan 3.960 nan 0.000 0.303 218 G C -2.707 172.221 174.900 0.047 0.000 1.481 218 G CA -0.303 44.822 45.100 0.041 0.000 0.914 218 G HN -0.091 8.238 8.290 0.065 0.000 0.638 219 S N 0.570 116.300 115.700 0.051 0.000 2.523 219 S HA 0.536 nan 4.470 nan 0.000 0.275 219 S C -0.524 174.107 174.600 0.050 0.000 1.281 219 S CA -0.331 57.908 58.200 0.066 0.000 1.050 219 S CB 0.935 64.182 63.200 0.079 0.000 0.937 219 S HN 0.015 8.352 8.310 0.045 0.000 0.492 220 R N 4.862 125.396 120.500 0.056 0.000 2.810 220 R HA 0.482 nan 4.340 nan 0.000 0.245 220 R C -2.315 174.030 176.300 0.075 0.000 1.168 220 R CA -2.775 53.350 56.100 0.042 0.000 1.096 220 R CB -0.169 30.144 30.300 0.021 0.000 1.259 220 R HN -0.390 7.920 8.270 0.066 0.000 0.518 221 P HA -0.032 nan 4.420 nan 0.000 0.271 221 P C -0.962 176.438 177.300 0.166 0.000 1.216 221 P CA -0.627 62.538 63.100 0.108 0.000 0.771 221 P CB 0.428 32.168 31.700 0.067 0.000 0.864 222 W N 4.218 125.511 121.300 -0.012 0.000 2.534 222 W HA -0.259 nan 4.660 nan 0.000 0.340 222 W C -1.762 174.743 176.519 -0.023 0.000 1.352 222 W CA 1.705 59.042 57.345 -0.014 0.000 1.305 222 W CB 0.295 29.749 29.460 -0.010 0.000 1.299 222 W HN 0.087 8.485 8.180 0.364 0.000 0.572 223 V N 9.320 129.187 119.914 -0.077 0.000 2.569 223 V HA 0.193 nan 4.120 nan 0.000 0.301 223 V C -0.285 175.653 176.094 -0.261 0.000 1.044 223 V CA -1.366 60.879 62.300 -0.092 0.000 0.874 223 V CB 2.851 34.632 31.823 -0.070 0.000 1.002 223 V HN 0.459 8.415 8.190 -0.213 0.106 0.424 224 R N 5.600 125.983 120.500 -0.195 0.000 3.322 224 R HA -0.314 nan 4.340 nan 0.000 0.253 224 R C -0.530 175.516 176.300 -0.423 0.000 0.987 224 R CA 0.826 56.795 56.100 -0.219 0.000 0.666 224 R CB -1.517 28.690 30.300 -0.155 0.000 1.072 224 R HN 0.908 9.132 8.270 -0.077 0.000 0.447 225 G N -6.323 101.984 108.800 -0.822 0.000 2.179 225 G HA2 -0.392 nan 3.960 nan 0.000 0.260 225 G HA3 -0.392 nan 3.960 nan 0.000 0.260 225 G C -1.181 172.815 174.900 -1.508 0.000 0.977 225 G CA 0.115 44.443 45.100 -1.287 0.000 0.641 225 G HN -0.118 7.617 8.290 -0.896 0.016 0.533 226 L N -1.162 119.464 121.223 -0.995 0.000 2.342 226 L HA 0.343 nan 4.340 nan 0.000 0.271 226 L C -0.374 176.306 176.870 -0.318 0.000 1.008 226 L CA -1.192 53.300 54.840 -0.580 0.000 0.818 226 L CB 2.170 43.949 42.059 -0.466 0.000 1.296 226 L HN -0.205 7.337 8.230 -0.809 0.202 0.427 227 S N 1.127 116.766 115.700 -0.103 0.000 2.539 227 S HA 0.055 nan 4.470 nan 0.000 0.221 227 S C -0.778 173.852 174.600 0.049 0.000 0.987 227 S CA 0.484 58.705 58.200 0.036 0.000 0.929 227 S CB 0.648 63.923 63.200 0.126 0.000 0.832 227 S HN 0.576 8.835 8.310 -0.085 0.000 0.492 228 S N 2.536 118.276 115.700 0.066 0.000 2.681 228 S HA 0.470 nan 4.470 nan 0.000 0.270 228 S C -0.428 174.274 174.600 0.169 0.000 1.209 228 S CA 0.202 58.480 58.200 0.130 0.000 0.988 228 S CB 1.133 64.492 63.200 0.265 0.000 1.006 228 S HN -0.282 8.054 8.310 0.044 0.000 0.558 229 R N -2.559 118.072 120.500 0.218 0.000 2.739 229 R HA 0.685 nan 4.340 nan 0.000 0.271 229 R C -2.117 174.371 176.300 0.313 0.000 1.010 229 R CA -2.093 54.181 56.100 0.291 0.000 0.897 229 R CB 4.563 34.976 30.300 0.188 0.000 1.236 229 R HN -0.236 8.099 8.270 0.109 0.000 0.466 230 I N -3.520 117.247 120.570 0.328 0.000 2.569 230 I HA 0.790 nan 4.170 nan 0.000 0.296 230 I C -1.521 174.703 176.117 0.179 0.000 1.028 230 I CA -2.185 59.220 61.300 0.174 0.000 1.082 230 I CB 3.033 41.076 38.000 0.071 0.000 1.264 230 I HN 0.236 8.681 8.210 0.392 0.000 0.429 231 S N 3.738 119.512 115.700 0.123 0.000 2.509 231 S HA 0.698 nan 4.470 nan 0.000 0.297 231 S C -1.116 173.360 174.600 -0.208 0.000 1.118 231 S CA -0.980 57.229 58.200 0.015 0.000 1.074 231 S CB 1.592 64.853 63.200 0.101 0.000 1.038 231 S HN 0.076 8.426 8.310 0.066 0.000 0.498 232 I N 3.186 123.527 120.570 -0.381 0.000 2.428 232 I HA 0.455 nan 4.170 nan 0.000 0.296 232 I C -1.488 174.119 176.117 -0.851 0.000 0.985 232 I CA -1.548 59.475 61.300 -0.461 0.000 1.260 232 I CB 0.160 37.960 38.000 -0.334 0.000 1.389 232 I HN 0.333 8.367 8.210 -0.292 0.000 0.484 233 Y N 3.699 123.639 120.300 -0.601 0.000 2.665 233 Y HA 0.309 nan 4.550 nan 0.000 0.336 233 Y C -1.989 173.480 175.900 -0.717 0.000 1.085 233 Y CA -1.657 55.934 58.100 -0.849 0.000 1.096 233 Y CB 4.576 42.015 38.460 -1.701 0.000 1.301 233 Y HN 0.550 8.472 8.280 -0.596 0.000 0.493 234 W N -3.613 117.469 121.300 -0.363 0.000 3.167 234 W HA 0.662 nan 4.660 nan 0.000 0.324 234 W C -2.088 174.542 176.519 0.185 0.000 1.230 234 W CA -1.980 55.310 57.345 -0.092 0.000 1.184 234 W CB 3.120 32.543 29.460 -0.063 0.000 1.414 234 W HN -0.016 7.831 8.180 -0.555 0.000 0.551 235 T N 2.827 117.729 114.554 0.580 0.000 2.991 235 T HA 0.308 nan 4.350 nan 0.000 0.303 235 T C -1.731 173.291 174.700 0.538 0.000 1.015 235 T CA -0.271 62.106 62.100 0.463 0.000 1.007 235 T CB 2.537 71.708 68.868 0.505 0.000 1.034 235 T HN 0.545 9.196 8.240 0.684 0.000 0.446 236 I N 5.615 126.455 120.570 0.449 0.000 2.365 236 I HA 0.608 nan 4.170 nan 0.000 0.291 236 I C -0.707 175.587 176.117 0.295 0.000 1.004 236 I CA -0.160 61.369 61.300 0.383 0.000 1.311 236 I CB 1.363 39.572 38.000 0.347 0.000 1.401 236 I HN 0.157 8.580 8.210 0.356 0.000 0.491 237 V N 8.565 128.645 119.914 0.276 0.000 2.409 237 V HA 0.265 nan 4.120 nan 0.000 0.291 237 V C -1.146 175.012 176.094 0.105 0.000 1.020 237 V CA -1.597 60.823 62.300 0.199 0.000 0.848 237 V CB 1.667 33.658 31.823 0.281 0.000 0.990 237 V HN 0.962 9.207 8.190 0.273 0.108 0.430 238 K N 6.885 127.326 120.400 0.069 0.000 2.168 238 K HA 0.360 nan 4.320 nan 0.000 0.258 238 K C -2.367 174.219 176.600 -0.023 0.000 1.010 238 K CA -2.259 54.046 56.287 0.031 0.000 0.929 238 K CB 0.174 32.696 32.500 0.035 0.000 0.998 238 K HN 0.337 8.630 8.250 0.072 0.000 0.479 239 P HA -0.242 nan 4.420 nan 0.000 0.264 239 P C -0.603 176.654 177.300 -0.073 0.000 1.193 239 P CA 1.100 64.134 63.100 -0.110 0.000 0.763 239 P CB -0.297 31.337 31.700 -0.109 0.000 0.810 240 G N 4.312 113.061 108.800 -0.085 0.000 2.217 240 G HA2 -0.503 nan 3.960 nan 0.000 0.246 240 G HA3 -0.503 nan 3.960 nan 0.000 0.246 240 G C -0.721 174.154 174.900 -0.043 0.000 0.990 240 G CA 0.127 45.191 45.100 -0.059 0.000 0.627 240 G HN 0.377 8.597 8.290 -0.116 0.000 0.522 241 D N -0.112 120.268 120.400 -0.033 0.000 2.469 241 D HA 0.284 nan 4.640 nan 0.000 0.278 241 D C -1.658 174.630 176.300 -0.019 0.000 1.231 241 D CA -0.347 53.643 54.000 -0.016 0.000 1.075 241 D CB 2.972 43.776 40.800 0.007 0.000 1.121 241 D HN -0.440 7.838 8.370 -0.039 0.069 0.571 242 V N -1.834 118.072 119.914 -0.012 0.000 2.891 242 V HA 0.449 nan 4.120 nan 0.000 0.304 242 V C -1.984 174.096 176.094 -0.024 0.000 1.171 242 V CA -1.629 60.657 62.300 -0.022 0.000 0.943 242 V CB 3.276 35.079 31.823 -0.034 0.000 1.037 242 V HN -0.183 8.004 8.190 -0.005 0.000 0.427 243 L N 9.030 130.228 121.223 -0.042 0.000 2.289 243 L HA 0.570 nan 4.340 nan 0.000 0.285 243 L C -1.869 174.956 176.870 -0.075 0.000 1.049 243 L CA -0.707 54.080 54.840 -0.088 0.000 0.804 243 L CB 2.689 44.610 42.059 -0.229 0.000 1.195 243 L HN 0.601 8.703 8.230 -0.038 0.105 0.428 244 V N 7.971 127.834 119.914 -0.084 0.000 2.483 244 V HA 0.543 nan 4.120 nan 0.000 0.297 244 V C -1.459 174.575 176.094 -0.101 0.000 1.027 244 V CA -1.119 61.141 62.300 -0.067 0.000 0.855 244 V CB 1.877 33.666 31.823 -0.057 0.000 0.995 244 V HN 0.670 8.803 8.190 -0.094 0.000 0.424 245 I N 8.061 128.591 120.570 -0.066 0.000 2.354 245 I HA 0.525 nan 4.170 nan 0.000 0.292 245 I C -2.238 173.864 176.117 -0.024 0.000 0.989 245 I CA -0.935 60.304 61.300 -0.102 0.000 1.188 245 I CB 1.791 39.775 38.000 -0.027 0.000 1.342 245 I HN 0.855 9.058 8.210 -0.012 0.000 0.457 246 N N 8.252 126.908 118.700 -0.075 0.000 2.410 246 N HA 0.567 nan 4.740 nan 0.000 0.287 246 N C -2.528 172.959 175.510 -0.038 0.000 1.044 246 N CA -0.595 52.441 53.050 -0.024 0.000 0.881 246 N CB 3.382 41.844 38.487 -0.041 0.000 1.405 246 N HN 0.541 8.828 8.380 -0.154 0.000 0.490 247 S N 3.519 119.233 115.700 0.023 0.000 2.607 247 S HA 0.597 nan 4.470 nan 0.000 0.273 247 S C -2.602 172.049 174.600 0.085 0.000 1.148 247 S CA -1.232 56.974 58.200 0.009 0.000 0.833 247 S CB 2.915 66.108 63.200 -0.013 0.000 1.130 247 S HN 0.668 8.918 8.310 0.075 0.105 0.470 248 N N 1.472 120.183 118.700 0.020 0.000 2.116 248 N HA 0.287 nan 4.740 nan 0.000 0.230 248 N C -1.245 174.154 175.510 -0.185 0.000 1.326 248 N CA -1.191 51.875 53.050 0.026 0.000 0.867 248 N CB 2.978 41.465 38.487 0.001 0.000 1.174 248 N HN -0.134 8.212 8.380 -0.057 0.000 0.506 249 G N -1.349 107.200 108.800 -0.418 0.000 2.352 249 G HA2 -0.063 nan 3.960 nan 0.000 0.303 249 G HA3 -0.063 nan 3.960 nan 0.000 0.303 249 G C -1.889 172.578 174.900 -0.723 0.000 1.593 249 G CA 0.186 44.775 45.100 -0.852 0.000 0.963 249 G HN -0.558 7.592 8.290 -0.233 0.000 0.685 250 N N -4.296 113.652 118.700 -1.253 0.000 2.909 250 N HA -0.461 nan 4.740 nan 0.000 0.242 250 N C -0.944 174.294 175.510 -0.454 0.000 0.975 250 N CA 1.782 54.181 53.050 -1.084 0.000 0.921 250 N CB -0.659 37.462 38.487 -0.611 0.000 1.112 250 N HN 0.471 7.756 8.380 -1.825 0.000 0.581 251 L N -0.397 120.665 121.223 -0.268 0.000 2.367 251 L HA 0.218 nan 4.340 nan 0.000 0.275 251 L C -1.743 175.075 176.870 -0.086 0.000 1.129 251 L CA 0.706 55.469 54.840 -0.128 0.000 0.839 251 L CB 0.785 42.766 42.059 -0.129 0.000 1.133 251 L HN -0.884 7.142 8.230 -0.263 0.047 0.453 252 I N 7.391 127.936 120.570 -0.041 0.000 2.307 252 I HA 0.275 nan 4.170 nan 0.000 0.287 252 I C -1.391 174.738 176.117 0.019 0.000 1.054 252 I CA -2.646 58.646 61.300 -0.013 0.000 1.218 252 I CB -1.679 36.335 38.000 0.022 0.000 1.398 252 I HN 0.301 8.432 8.210 0.022 0.092 0.475 253 A N 8.902 131.646 122.820 -0.127 0.000 2.322 253 A HA 0.516 nan 4.320 nan 0.000 0.269 253 A C -2.680 174.912 177.584 0.014 0.000 1.094 253 A CA -2.729 49.183 52.037 -0.210 0.000 0.807 253 A CB 0.129 18.666 19.000 -0.772 0.000 1.047 253 A HN 0.816 8.857 8.150 -0.182 0.000 0.487 254 P HA 0.178 nan 4.420 nan 0.000 0.274 254 P C -0.714 176.749 177.300 0.272 0.000 1.231 254 P CA -0.286 62.973 63.100 0.265 0.000 0.790 254 P CB 0.740 32.690 31.700 0.418 0.000 0.951 255 R N -1.076 119.718 120.500 0.491 0.000 2.334 255 R HA 0.144 nan 4.340 nan 0.000 0.216 255 R C -0.401 176.282 176.300 0.638 0.000 0.905 255 R CA 0.498 56.942 56.100 0.573 0.000 1.064 255 R CB 1.136 31.742 30.300 0.511 0.000 1.046 255 R HN -0.199 8.391 8.270 0.533 0.000 0.508 256 G N -3.319 105.840 108.800 0.597 0.000 2.404 256 G HA2 0.130 nan 3.960 nan 0.000 0.253 256 G HA3 0.130 nan 3.960 nan 0.000 0.253 256 G C -3.121 171.712 174.900 -0.112 0.000 1.253 256 G CA 0.231 45.415 45.100 0.140 0.000 0.917 256 G HN -0.508 8.158 8.290 0.710 0.049 0.480 257 Y N -4.404 115.455 120.300 -0.734 0.000 2.536 257 Y HA 0.936 nan 4.550 nan 0.000 0.347 257 Y C -1.826 173.736 175.900 -0.564 0.000 1.000 257 Y CA -3.381 54.351 58.100 -0.613 0.000 1.051 257 Y CB 2.547 40.601 38.460 -0.677 0.000 1.259 257 Y HN -0.184 7.371 8.280 -1.208 0.000 0.468 258 F N 1.149 121.157 119.950 0.097 0.000 2.384 258 F HA 0.448 nan 4.527 nan 0.000 0.338 258 F C -0.610 175.294 175.800 0.175 0.000 1.103 258 F CA -0.364 57.716 58.000 0.134 0.000 1.157 258 F CB 1.907 41.004 39.000 0.162 0.000 1.167 258 F HN 0.629 9.199 8.300 0.450 0.000 0.529 259 K N 0.716 121.253 120.400 0.228 0.000 2.110 259 K HA 0.634 nan 4.320 nan 0.000 0.263 259 K C -0.965 175.681 176.600 0.077 0.000 0.975 259 K CA -1.250 55.130 56.287 0.154 0.000 0.895 259 K CB 1.494 33.944 32.500 -0.085 0.000 1.060 259 K HN 0.263 8.596 8.250 0.137 0.000 0.448 260 M N 2.902 122.538 119.600 0.060 0.000 2.363 260 M HA 0.293 nan 4.480 nan 0.000 0.343 260 M C -0.604 175.685 176.300 -0.018 0.000 1.165 260 M CA -0.144 55.171 55.300 0.026 0.000 1.046 260 M CB 2.129 34.763 32.600 0.055 0.000 1.648 260 M HN -0.343 8.001 8.290 0.091 0.000 0.452 261 R N -0.590 119.881 120.500 -0.048 0.000 2.947 261 R HA 0.405 nan 4.340 nan 0.000 0.253 261 R C -1.132 175.140 176.300 -0.045 0.000 1.208 261 R CA -1.527 54.542 56.100 -0.051 0.000 1.012 261 R CB 2.169 32.418 30.300 -0.085 0.000 1.267 261 R HN 0.244 8.477 8.270 -0.061 0.000 0.473 262 T N 1.760 116.292 114.554 -0.036 0.000 2.840 262 T HA 0.352 nan 4.350 nan 0.000 0.287 262 T C -1.121 173.561 174.700 -0.030 0.000 0.991 262 T CA -0.295 61.791 62.100 -0.025 0.000 0.964 262 T CB 0.599 69.463 68.868 -0.007 0.000 0.954 262 T HN 0.145 8.363 8.240 -0.037 0.000 0.438 263 G N 4.410 113.193 108.800 -0.029 0.000 2.588 263 G HA2 0.278 nan 3.960 nan 0.000 0.281 263 G HA3 0.278 nan 3.960 nan 0.000 0.281 263 G C -1.778 173.123 174.900 0.001 0.000 1.223 263 G CA 0.453 45.541 45.100 -0.020 0.000 0.871 263 G HN 0.113 8.388 8.290 -0.026 0.000 0.492 264 K N -0.438 119.977 120.400 0.025 0.000 2.493 264 K HA 0.185 nan 4.320 nan 0.000 0.207 264 K C -0.060 176.642 176.600 0.169 0.000 1.033 264 K CA -0.170 56.154 56.287 0.062 0.000 1.161 264 K CB -0.466 32.063 32.500 0.047 0.000 0.873 264 K HN 0.322 8.585 8.250 0.022 0.000 0.491 265 S N 1.136 116.903 115.700 0.111 0.000 2.601 265 S HA 0.156 nan 4.470 nan 0.000 0.271 265 S C -0.454 174.285 174.600 0.232 0.000 1.305 265 S CA 0.675 58.969 58.200 0.156 0.000 1.022 265 S CB 0.681 63.855 63.200 -0.044 0.000 0.940 265 S HN -0.257 8.001 8.310 0.035 0.073 0.525 266 S N 0.589 116.456 115.700 0.278 0.000 2.727 266 S HA 0.313 nan 4.470 nan 0.000 0.278 266 S C -2.394 172.291 174.600 0.141 0.000 1.186 266 S CA -1.158 57.168 58.200 0.209 0.000 0.836 266 S CB 1.890 65.255 63.200 0.276 0.000 1.186 266 S HN 0.166 8.649 8.310 0.288 0.000 0.499 267 I N -0.285 120.314 120.570 0.049 0.000 2.892 267 I HA 0.756 nan 4.170 nan 0.000 0.306 267 I C -2.296 173.812 176.117 -0.014 0.000 1.078 267 I CA -2.250 59.041 61.300 -0.015 0.000 1.032 267 I CB 3.958 41.899 38.000 -0.099 0.000 1.229 267 I HN -0.054 8.190 8.210 0.056 0.000 0.435 268 M N 5.871 125.459 119.600 -0.019 0.000 2.371 268 M HA 0.364 nan 4.480 nan 0.000 0.287 268 M C -2.444 173.848 176.300 -0.013 0.000 1.149 268 M CA -0.543 54.747 55.300 -0.016 0.000 0.929 268 M CB 4.339 36.922 32.600 -0.028 0.000 1.683 268 M HN 0.825 9.112 8.290 -0.006 0.000 0.470 269 R N 4.119 124.613 120.500 -0.010 0.000 2.265 269 R HA 0.701 nan 4.340 nan 0.000 0.319 269 R C -1.297 174.997 176.300 -0.010 0.000 1.006 269 R CA -0.370 55.724 56.100 -0.009 0.000 0.880 269 R CB 1.246 31.541 30.300 -0.008 0.000 1.077 269 R HN 0.342 8.607 8.270 -0.008 0.000 0.454 270 S N 3.345 119.037 115.700 -0.013 0.000 2.560 270 S HA 0.131 nan 4.470 nan 0.000 0.283 270 S C -1.574 173.019 174.600 -0.011 0.000 1.141 270 S CA -0.407 57.786 58.200 -0.011 0.000 0.902 270 S CB 1.772 64.964 63.200 -0.012 0.000 1.104 270 S HN 0.746 9.047 8.310 -0.015 0.000 0.454 271 D N 6.081 126.478 120.400 -0.004 0.000 2.388 271 D HA 0.130 nan 4.640 nan 0.000 0.221 271 D C -0.200 176.099 176.300 -0.001 0.000 1.133 271 D CA -0.050 53.949 54.000 -0.002 0.000 0.831 271 D CB -0.146 40.656 40.800 0.004 0.000 0.962 271 D HN 0.284 8.653 8.370 -0.002 0.000 0.502 272 A N 1.640 124.459 122.820 -0.002 0.000 2.483 272 A HA 0.110 nan 4.320 nan 0.000 0.238 272 A C -2.048 175.534 177.584 -0.003 0.000 1.070 272 A CA -0.962 51.076 52.037 0.002 0.000 0.770 272 A CB -0.369 18.635 19.000 0.006 0.000 1.008 272 A HN -0.481 7.600 8.150 -0.003 0.067 0.497 273 P HA 0.093 nan 4.420 nan 0.000 0.276 273 P C -1.430 175.869 177.300 -0.002 0.000 1.230 273 P CA 0.055 63.154 63.100 -0.001 0.000 0.776 273 P CB 0.544 32.246 31.700 0.003 0.000 0.888 274 I N 1.596 122.162 120.570 -0.007 0.000 2.428 274 I HA 0.271 nan 4.170 nan 0.000 0.289 274 I C -0.439 175.678 176.117 -0.001 0.000 1.019 274 I CA 0.122 61.419 61.300 -0.006 0.000 1.351 274 I CB 1.191 39.182 38.000 -0.015 0.000 1.412 274 I HN 0.107 8.311 8.210 -0.010 0.000 0.513 275 D N 7.197 127.599 120.400 0.004 0.000 2.579 275 D HA 0.251 nan 4.640 nan 0.000 0.257 275 D C -1.891 174.412 176.300 0.005 0.000 1.176 275 D CA -2.033 51.969 54.000 0.004 0.000 0.914 275 D CB 4.462 45.266 40.800 0.007 0.000 1.431 275 D HN 0.427 8.801 8.370 0.007 0.000 0.454 276 T N 2.087 116.643 114.554 0.004 0.000 2.832 276 T HA 0.367 nan 4.350 nan 0.000 0.313 276 T C -0.793 173.910 174.700 0.004 0.000 1.035 276 T CA -0.216 61.886 62.100 0.003 0.000 0.950 276 T CB -0.989 67.879 68.868 0.001 0.000 0.984 276 T HN 0.109 8.351 8.240 0.004 0.000 0.486 277 c N 4.350 122.952 118.600 0.004 0.000 3.306 277 c HA 0.405 nan 4.570 nan 0.000 0.335 277 c C -2.331 171.759 174.090 0.001 0.000 1.382 277 c CA -2.054 54.278 56.329 0.004 0.000 1.254 277 c CB 3.049 45.564 42.510 0.008 0.000 1.555 277 c HN 0.018 8.389 8.230 0.004 -0.138 0.463 278 I N -1.602 118.966 120.570 -0.002 0.000 2.378 278 I HA 0.536 nan 4.170 nan 0.000 0.291 278 I C -1.835 174.280 176.117 -0.003 0.000 0.992 278 I CA -1.550 59.743 61.300 -0.012 0.000 1.154 278 I CB 1.825 39.813 38.000 -0.020 0.000 1.315 278 I HN -0.030 8.180 8.210 -0.000 0.000 0.448 279 S N 6.801 122.501 115.700 0.000 0.000 2.566 279 S HA 0.211 nan 4.470 nan 0.000 0.273 279 S C -1.310 173.314 174.600 0.039 0.000 1.157 279 S CA -0.623 57.592 58.200 0.025 0.000 0.938 279 S CB 1.374 64.602 63.200 0.046 0.000 1.087 279 S HN 0.422 8.625 8.310 -0.011 0.100 0.474 280 E N 6.103 126.337 120.200 0.057 0.000 2.230 280 E HA 0.029 nan 4.350 nan 0.000 0.192 280 E C -0.684 176.064 176.600 0.247 0.000 0.987 280 E CA 1.982 58.453 56.400 0.118 0.000 0.841 280 E CB 0.788 30.535 29.700 0.079 0.000 0.783 280 E HN 0.358 8.744 8.360 0.044 0.000 0.481 281 c N -0.805 117.890 118.600 0.159 0.000 2.303 281 c HA 0.650 nan 4.570 nan 0.000 0.326 281 c C -1.411 172.774 174.090 0.157 0.000 1.285 281 c CA -1.881 54.535 56.329 0.146 0.000 1.675 281 c CB 0.065 42.629 42.510 0.090 0.000 2.289 281 c HN -0.585 7.715 8.230 0.117 0.000 0.512 282 I N 9.241 129.923 120.570 0.185 0.000 2.474 282 I HA 0.412 nan 4.170 nan 0.000 0.294 282 I C -1.692 174.496 176.117 0.120 0.000 1.005 282 I CA -1.051 60.340 61.300 0.153 0.000 1.113 282 I CB 3.851 41.954 38.000 0.171 0.000 1.289 282 I HN 0.841 9.174 8.210 0.204 0.000 0.436 283 T N 7.296 121.900 114.554 0.084 0.000 2.907 283 T HA 0.517 nan 4.350 nan 0.000 0.292 283 T C -1.376 173.350 174.700 0.043 0.000 1.043 283 T CA -2.760 59.378 62.100 0.063 0.000 1.003 283 T CB 1.617 70.525 68.868 0.066 0.000 1.084 283 T HN -0.216 8.070 8.240 0.077 0.000 0.483 284 P HA -0.036 nan 4.420 nan 0.000 0.222 284 P C 0.303 177.613 177.300 0.016 0.000 1.147 284 P CA 1.832 64.941 63.100 0.014 0.000 0.790 284 P CB 0.198 31.900 31.700 0.003 0.000 0.780 285 N N -2.056 116.659 118.700 0.024 0.000 2.521 285 N HA -0.141 nan 4.740 nan 0.000 0.188 285 N C -0.536 174.992 175.510 0.030 0.000 1.146 285 N CA 0.623 53.689 53.050 0.027 0.000 0.893 285 N CB -0.389 38.119 38.487 0.035 0.000 0.975 285 N HN 0.164 8.553 8.380 0.027 0.007 0.451 286 G N -3.583 105.236 108.800 0.032 0.000 2.497 286 G HA2 -0.251 nan 3.960 nan 0.000 0.686 286 G HA3 -0.251 nan 3.960 nan 0.000 0.686 286 G C -0.694 174.235 174.900 0.047 0.000 1.288 286 G CA -0.824 44.296 45.100 0.034 0.000 0.899 286 G HN -0.403 7.720 8.290 0.032 0.186 0.608 287 S N 2.419 118.149 115.700 0.051 0.000 2.579 287 S HA 0.422 nan 4.470 nan 0.000 0.275 287 S C -0.565 174.069 174.600 0.055 0.000 1.345 287 S CA 1.920 60.157 58.200 0.062 0.000 1.031 287 S CB 0.677 63.913 63.200 0.062 0.000 0.892 287 S HN 0.214 8.443 8.310 0.043 0.107 0.529 288 I N -4.344 116.263 120.570 0.061 0.000 2.769 288 I HA 0.608 nan 4.170 nan 0.000 0.298 288 I C -2.630 173.515 176.117 0.047 0.000 1.128 288 I CA -3.984 57.348 61.300 0.053 0.000 1.031 288 I CB 2.774 40.811 38.000 0.061 0.000 1.235 288 I HN -0.495 7.758 8.210 0.071 0.000 0.423 289 P HA 0.125 nan 4.420 nan 0.000 0.282 289 P C -0.912 176.402 177.300 0.023 0.000 1.262 289 P CA -0.354 62.762 63.100 0.028 0.000 0.773 289 P CB 0.605 32.318 31.700 0.021 0.000 0.879 290 N N 2.805 121.516 118.700 0.018 0.000 2.466 290 N HA -0.084 nan 4.740 nan 0.000 0.251 290 N C -0.616 174.886 175.510 -0.013 0.000 1.164 290 N CA -0.355 52.698 53.050 0.005 0.000 0.888 290 N CB -1.357 37.136 38.487 0.009 0.000 1.177 290 N HN 0.312 8.705 8.380 0.020 0.000 0.498 291 D N -2.917 117.476 120.400 -0.010 0.000 2.137 291 D HA -0.178 nan 4.640 nan 0.000 0.202 291 D C 0.243 176.521 176.300 -0.036 0.000 0.970 291 D CA 1.199 55.188 54.000 -0.019 0.000 0.837 291 D CB -0.126 40.669 40.800 -0.008 0.000 0.981 291 D HN -0.191 8.090 8.370 -0.001 0.089 0.475 292 K N -0.127 120.252 120.400 -0.035 0.000 2.126 292 K HA 0.199 nan 4.320 nan 0.000 0.257 292 K C -1.152 175.368 176.600 -0.134 0.000 1.007 292 K CA -1.673 54.580 56.287 -0.057 0.000 0.928 292 K CB 0.374 32.866 32.500 -0.014 0.000 1.013 292 K HN -0.361 7.878 8.250 -0.018 0.000 0.473 293 P HA 0.129 nan 4.420 nan 0.000 0.230 293 P C -1.304 175.553 177.300 -0.739 0.000 1.168 293 P CA 1.015 63.778 63.100 -0.562 0.000 0.793 293 P CB 0.878 32.095 31.700 -0.805 0.000 0.851 294 F N -2.360 117.584 119.950 -0.010 0.000 2.593 294 F HA 0.648 nan 4.527 nan 0.000 0.320 294 F C -2.183 173.602 175.800 -0.025 0.000 1.060 294 F CA -1.932 56.054 58.000 -0.024 0.000 0.940 294 F CB 3.588 42.559 39.000 -0.048 0.000 1.268 294 F HN -0.423 7.796 8.300 -0.135 0.000 0.475 295 Q N -1.155 118.738 119.800 0.154 0.000 2.416 295 Q HA 0.519 nan 4.340 nan 0.000 0.281 295 Q C -1.980 174.013 176.000 -0.011 0.000 1.067 295 Q CA -1.248 54.607 55.803 0.087 0.000 0.809 295 Q CB 3.083 31.892 28.738 0.118 0.000 1.418 295 Q HN 0.677 8.957 8.270 0.168 0.091 0.411 296 N N 0.081 118.782 118.700 0.002 0.000 2.238 296 N HA 0.299 nan 4.740 nan 0.000 0.235 296 N C 1.067 176.692 175.510 0.192 0.000 1.209 296 N CA -0.564 52.451 53.050 -0.059 0.000 0.879 296 N CB 1.564 40.002 38.487 -0.083 0.000 1.136 296 N HN 0.285 8.694 8.380 0.048 0.000 0.517 297 V N 0.859 120.903 119.914 0.217 0.000 2.273 297 V HA -0.058 nan 4.120 nan 0.000 0.242 297 V C 0.101 176.320 176.094 0.207 0.000 1.035 297 V CA 2.441 64.847 62.300 0.178 0.000 1.013 297 V CB 0.183 32.079 31.823 0.121 0.000 0.652 297 V HN 0.277 8.801 8.190 0.209 -0.208 0.452 298 N N -4.068 114.758 118.700 0.209 0.000 2.504 298 N HA 0.137 nan 4.740 nan 0.000 0.268 298 N C -1.680 173.699 175.510 -0.219 0.000 1.184 298 N CA -0.533 52.510 53.050 -0.012 0.000 0.875 298 N CB 2.454 40.936 38.487 -0.008 0.000 1.630 298 N HN -0.594 8.213 8.380 0.275 -0.261 0.486 299 K N -0.405 119.615 120.400 -0.635 0.000 2.432 299 K HA -0.094 nan 4.320 nan 0.000 0.196 299 K C 0.379 176.855 176.600 -0.206 0.000 1.038 299 K CA 1.101 57.014 56.287 -0.623 0.000 0.986 299 K CB 0.057 32.146 32.500 -0.684 0.000 0.782 299 K HN 0.303 8.222 8.250 -0.551 0.000 0.485 300 I N 2.781 123.272 120.570 -0.132 0.000 2.325 300 I HA 0.029 nan 4.170 nan 0.000 0.291 300 I C -1.586 174.535 176.117 0.008 0.000 1.019 300 I CA 0.012 61.286 61.300 -0.043 0.000 1.302 300 I CB 0.193 38.173 38.000 -0.034 0.000 1.401 300 I HN -0.347 8.062 8.210 -0.154 -0.292 0.485 301 T N 4.700 119.276 114.554 0.037 0.000 2.864 301 T HA 0.534 nan 4.350 nan 0.000 0.299 301 T C -2.247 172.519 174.700 0.110 0.000 1.166 301 T CA -2.003 60.140 62.100 0.072 0.000 1.007 301 T CB 3.060 71.965 68.868 0.063 0.000 1.219 301 T HN 0.048 8.305 8.240 0.028 0.000 0.506 302 Y N 1.646 121.939 120.300 -0.012 0.000 2.433 302 Y HA 0.315 nan 4.550 nan 0.000 0.337 302 Y C -1.532 174.327 175.900 -0.068 0.000 1.026 302 Y CA -0.197 57.872 58.100 -0.053 0.000 1.037 302 Y CB 2.693 41.110 38.460 -0.072 0.000 1.245 302 Y HN 0.455 8.839 8.280 0.173 0.000 0.443 303 G N 6.207 114.646 108.800 -0.602 0.000 2.447 303 G HA2 -0.279 nan 3.960 nan 0.000 0.220 303 G HA3 -0.279 nan 3.960 nan 0.000 0.220 303 G C -2.224 172.610 174.900 -0.109 0.000 1.261 303 G CA -0.560 44.346 45.100 -0.323 0.000 1.000 303 G HN 0.039 7.880 8.290 -0.749 0.000 0.515 304 A N 2.039 124.864 122.820 0.010 0.000 2.671 304 A HA 0.249 nan 4.320 nan 0.000 0.306 304 A C -1.018 176.575 177.584 0.016 0.000 1.473 304 A CA -0.103 51.937 52.037 0.004 0.000 1.155 304 A CB -0.679 18.334 19.000 0.021 0.000 1.123 304 A HN 0.006 8.212 8.150 0.092 0.000 0.545 305 c N 3.615 122.219 118.600 0.006 0.000 2.667 305 c HA 0.397 nan 4.570 nan 0.000 0.323 305 c C -2.517 171.583 174.090 0.016 0.000 1.214 305 c CA -2.901 53.444 56.329 0.026 0.000 1.721 305 c CB 0.919 43.456 42.510 0.045 0.000 2.275 305 c HN -0.143 8.081 8.230 -0.010 0.000 0.491 306 P HA 0.075 nan 4.420 nan 0.000 0.274 306 P C -1.865 175.475 177.300 0.066 0.000 1.246 306 P CA -0.656 62.443 63.100 -0.002 0.000 0.795 306 P CB 0.656 32.353 31.700 -0.005 0.000 1.006 307 K N 0.567 121.020 120.400 0.089 0.000 2.339 307 K HA 0.070 nan 4.320 nan 0.000 0.286 307 K C -0.074 176.678 176.600 0.254 0.000 1.050 307 K CA -0.306 56.099 56.287 0.195 0.000 0.956 307 K CB 0.776 33.430 32.500 0.255 0.000 0.990 307 K HN 0.078 8.327 8.250 -0.000 0.000 0.475 308 Y N 4.155 124.526 120.300 0.119 0.000 2.511 308 Y HA 0.016 nan 4.550 nan 0.000 0.332 308 Y C -1.083 174.864 175.900 0.078 0.000 1.177 308 Y CA 1.571 59.726 58.100 0.092 0.000 1.422 308 Y CB 0.550 39.045 38.460 0.057 0.000 1.271 308 Y HN -0.036 8.425 8.280 0.303 0.000 0.550 309 V N 7.221 126.690 119.914 -0.742 0.000 3.007 309 V HA 0.213 nan 4.120 nan 0.000 0.311 309 V C -1.055 174.637 176.094 -0.670 0.000 1.120 309 V CA -1.000 61.004 62.300 -0.494 0.000 0.980 309 V CB 3.632 35.261 31.823 -0.323 0.000 1.033 309 V HN 0.097 7.594 8.190 -1.156 0.000 0.429 310 K N 0.659 120.854 120.400 -0.340 0.000 2.155 310 K HA -0.116 nan 4.320 nan 0.000 0.203 310 K C -0.406 176.089 176.600 -0.175 0.000 1.052 310 K CA 1.329 57.494 56.287 -0.203 0.000 0.948 310 K CB 0.301 32.756 32.500 -0.074 0.000 0.728 310 K HN 0.303 8.409 8.250 -0.239 0.000 0.448 311 Q N -1.393 118.298 119.800 -0.183 0.000 2.361 311 Q HA -0.075 nan 4.340 nan 0.000 0.276 311 Q C -0.832 175.100 176.000 -0.112 0.000 1.022 311 Q CA 0.635 56.358 55.803 -0.132 0.000 0.898 311 Q CB 0.471 29.125 28.738 -0.142 0.000 1.246 311 Q HN -0.413 7.727 8.270 -0.218 0.000 0.410 312 N N -2.333 116.328 118.700 -0.065 0.000 2.254 312 N HA -0.064 nan 4.740 nan 0.000 0.190 312 N C -1.240 174.257 175.510 -0.022 0.000 1.107 312 N CA 0.314 53.340 53.050 -0.040 0.000 0.869 312 N CB 0.836 39.313 38.487 -0.017 0.000 0.983 312 N HN 0.078 8.426 8.380 -0.053 0.000 0.487 313 T N -0.656 113.882 114.554 -0.027 0.000 2.993 313 T HA 0.333 nan 4.350 nan 0.000 0.312 313 T C -2.474 172.216 174.700 -0.017 0.000 1.115 313 T CA -0.448 61.645 62.100 -0.011 0.000 1.027 313 T CB 1.257 70.122 68.868 -0.005 0.000 1.116 313 T HN -0.899 7.318 8.240 -0.038 0.000 0.464 314 L N 5.786 127.012 121.223 0.004 0.000 2.504 314 L HA 0.464 nan 4.340 nan 0.000 0.265 314 L C -1.737 175.151 176.870 0.029 0.000 0.975 314 L CA -0.276 54.566 54.840 0.005 0.000 0.864 314 L CB 3.631 45.688 42.059 -0.004 0.000 1.212 314 L HN 0.692 9.305 8.230 0.022 -0.370 0.416 315 K N 3.540 123.951 120.400 0.018 0.000 2.234 315 K HA 0.506 nan 4.320 nan 0.000 0.277 315 K C -1.184 175.431 176.600 0.025 0.000 1.038 315 K CA -1.008 55.292 56.287 0.022 0.000 0.888 315 K CB 1.022 33.530 32.500 0.014 0.000 1.091 315 K HN 0.007 8.261 8.250 0.007 0.000 0.467 316 L N 5.734 126.976 121.223 0.032 0.000 2.265 316 L HA 0.117 nan 4.340 nan 0.000 0.288 316 L C -1.614 175.270 176.870 0.023 0.000 1.058 316 L CA -1.354 53.505 54.840 0.031 0.000 0.809 316 L CB 2.116 44.198 42.059 0.039 0.000 1.179 316 L HN 0.763 9.015 8.230 0.036 0.000 0.429 317 A N 6.384 129.215 122.820 0.019 0.000 2.520 317 A HA -0.058 nan 4.320 nan 0.000 0.245 317 A C -0.144 177.452 177.584 0.020 0.000 1.072 317 A CA 0.906 52.954 52.037 0.017 0.000 0.761 317 A CB 0.181 19.189 19.000 0.014 0.000 1.004 317 A HN 0.323 8.483 8.150 0.018 0.000 0.499 318 T N -1.878 112.689 114.554 0.023 0.000 3.296 318 T HA 0.281 nan 4.350 nan 0.000 0.285 318 T C -0.204 174.518 174.700 0.036 0.000 1.014 318 T CA -0.782 61.333 62.100 0.025 0.000 0.920 318 T CB 0.104 68.987 68.868 0.024 0.000 1.143 318 T HN 0.412 8.555 8.240 0.024 0.111 0.522 319 G N 1.670 110.494 108.800 0.040 0.000 2.623 319 G HA2 0.274 nan 3.960 nan 0.000 0.290 319 G HA3 0.274 nan 3.960 nan 0.000 0.290 319 G C -1.969 172.963 174.900 0.053 0.000 1.437 319 G CA 0.079 45.219 45.100 0.067 0.000 0.798 319 G HN -0.812 7.439 8.290 0.030 0.057 0.488 320 M N -2.169 117.477 119.600 0.076 0.000 2.043 320 M HA 0.072 nan 4.480 nan 0.000 0.272 320 M C -0.522 175.788 176.300 0.017 0.000 1.279 320 M CA 1.043 56.361 55.300 0.031 0.000 1.109 320 M CB 0.936 33.549 32.600 0.022 0.000 1.377 320 M HN 0.184 8.556 8.290 0.138 0.000 0.469 321 R N -1.439 119.052 120.500 -0.015 0.000 2.590 321 R HA -0.195 nan 4.340 nan 0.000 0.274 321 R C -0.759 175.549 176.300 0.013 0.000 1.061 321 R CA 0.676 56.772 56.100 -0.007 0.000 1.081 321 R CB 0.540 30.829 30.300 -0.019 0.000 0.984 321 R HN 0.157 8.401 8.270 -0.044 0.000 0.448 322 N N 4.861 123.567 118.700 0.010 0.000 2.406 322 N HA -0.048 nan 4.740 nan 0.000 0.251 322 N C -0.985 174.544 175.510 0.032 0.000 1.069 322 N CA 0.240 53.295 53.050 0.008 0.000 0.947 322 N CB 0.500 38.976 38.487 -0.019 0.000 1.111 322 N HN 0.028 8.305 8.380 0.004 0.106 0.497 323 V N 6.595 126.555 119.914 0.077 0.000 2.250 323 V HA 0.318 nan 4.120 nan 0.000 0.268 323 V C -1.271 174.845 176.094 0.036 0.000 1.043 323 V CA -3.058 59.285 62.300 0.072 0.000 0.814 323 V CB -0.332 31.574 31.823 0.138 0.000 1.072 323 V HN 0.014 8.279 8.190 0.124 0.000 0.451 324 P HA 0.162 nan 4.420 nan 0.000 0.274 324 P C -0.831 176.460 177.300 -0.015 0.000 1.231 324 P CA -1.045 62.046 63.100 -0.014 0.000 0.790 324 P CB 1.393 33.083 31.700 -0.017 0.000 0.951 325 E N 3.714 123.898 120.200 -0.026 0.000 2.232 325 E HA -0.084 nan 4.350 nan 0.000 0.296 325 E C -0.315 176.274 176.600 -0.019 0.000 1.372 325 E CA -0.649 55.734 56.400 -0.028 0.000 1.527 325 E CB -1.472 28.205 29.700 -0.038 0.000 1.424 325 E HN 0.236 8.578 8.360 -0.029 0.000 0.485 326 K N -1.281 119.111 120.400 -0.014 0.000 4.614 326 K HA -0.234 nan 4.320 nan 0.000 0.606 326 K C -2.056 174.537 176.600 -0.012 0.000 1.844 326 K CA 0.615 56.896 56.287 -0.011 0.000 1.063 326 K CB -1.291 31.203 32.500 -0.010 0.000 1.763 326 K HN -0.537 7.653 8.250 -0.012 0.053 0.391 327 Q N 1.648 121.442 119.800 -0.011 0.000 3.429 327 Q HA 0.080 nan 4.340 nan 0.000 0.190 327 Q C -2.177 173.817 176.000 -0.011 0.000 0.807 327 Q CA 0.490 56.285 55.803 -0.013 0.000 0.854 327 Q CB 0.545 29.277 28.738 -0.011 0.000 1.481 327 Q HN 0.366 8.630 8.270 -0.010 0.000 0.463 328 T N 0.000 114.547 114.554 -0.012 0.000 3.816 328 T HA 0.000 nan 4.350 nan 0.000 0.228 328 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 328 T CB 0.000 68.864 68.868 -0.008 0.000 0.612 328 T HN 0.000 8.231 8.240 -0.015 0.000 0.658