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 1ns3_1_B DATA FIRST_RESID 3 DATA SEQUENCE ITAYSQQTRG LLGCIITSLT GRDKNQVEGE VQVVSTATQS FLATCVNGVC DATA SEQUENCE WTVYHGAGSK TLAGPKGPIT QMYTNVDQDL VGWQAPPGAR SLTPCTCGSS DATA SEQUENCE DLYLVTRHAD VIPVRRRGDS RGSLLSPRPV SYLKGSSGGP LLCPSGHAVG DATA SEQUENCE IFRAAVCTRG VAKAVDFVPV ESMETTMR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.041 176.117 -0.127 0.000 1.063 3 I CA 0.000 61.204 61.300 -0.159 0.000 1.566 3 I CB 0.000 37.875 38.000 -0.209 0.000 1.214 4 T N 1.123 115.644 114.554 -0.056 0.000 2.843 4 T HA 0.961 5.311 4.350 0.000 0.000 0.302 4 T C -0.948 173.765 174.700 0.021 0.000 1.232 4 T CA -0.821 61.271 62.100 -0.015 0.000 1.009 4 T CB 2.554 71.430 68.868 0.013 0.000 1.254 4 T HN 1.088 nan 8.240 nan 0.000 0.504 5 A N 1.016 123.867 122.820 0.052 0.000 2.594 5 A HA 0.832 5.152 4.320 0.000 0.000 0.295 5 A C -1.927 175.741 177.584 0.139 0.000 1.071 5 A CA -1.178 50.886 52.037 0.044 0.000 0.685 5 A CB 1.327 20.313 19.000 -0.023 0.000 1.285 5 A HN 1.676 nan 8.150 nan 0.000 0.405 6 Y N -0.249 120.054 120.300 0.006 0.000 2.361 6 Y HA 0.733 5.284 4.550 0.000 0.000 0.328 6 Y C -0.230 175.679 175.900 0.015 0.000 1.044 6 Y CA -0.877 57.231 58.100 0.012 0.000 1.085 6 Y CB 0.999 39.462 38.460 0.006 0.000 1.194 6 Y HN 0.447 nan 8.280 nan 0.000 0.438 7 S N 4.078 119.830 115.700 0.087 0.000 2.576 7 S HA 0.204 4.674 4.470 0.000 0.000 0.276 7 S C -0.591 174.056 174.600 0.077 0.000 1.339 7 S CA -0.603 57.611 58.200 0.024 0.000 1.039 7 S CB 0.951 64.189 63.200 0.064 0.000 0.902 7 S HN 0.765 nan 8.310 nan 0.000 0.516 8 Q N 1.856 121.668 119.800 0.019 0.000 2.275 8 Q HA 0.267 4.607 4.340 0.000 0.000 0.266 8 Q C -1.251 174.761 176.000 0.021 0.000 1.002 8 Q CA -0.493 55.343 55.803 0.055 0.000 0.761 8 Q CB 1.272 30.044 28.738 0.057 0.000 1.255 8 Q HN 0.731 nan 8.270 nan 0.000 0.446 9 Q N 1.494 121.312 119.800 0.031 0.000 2.293 9 Q HA 0.268 4.608 4.340 0.000 0.000 0.251 9 Q C 0.115 176.119 176.000 0.007 0.000 0.930 9 Q CA 0.508 56.320 55.803 0.014 0.000 0.893 9 Q CB 1.040 29.790 28.738 0.021 0.000 1.215 9 Q HN 0.854 nan 8.270 nan 0.000 0.425 10 T N 0.236 114.785 114.554 -0.008 0.000 2.986 10 T HA 0.379 4.729 4.350 0.000 0.000 0.264 10 T C 0.438 175.129 174.700 -0.016 0.000 0.964 10 T CA -0.344 61.749 62.100 -0.012 0.000 0.895 10 T CB 0.528 69.383 68.868 -0.022 0.000 1.163 10 T HN 0.496 nan 8.240 nan 0.000 0.517 11 R N -0.899 119.590 120.500 -0.018 0.000 2.869 11 R HA 0.739 5.079 4.340 0.000 0.000 0.263 11 R C -0.615 175.678 176.300 -0.012 0.000 1.066 11 R CA -0.506 55.583 56.100 -0.019 0.000 0.960 11 R CB 1.930 32.212 30.300 -0.032 0.000 1.221 11 R HN 0.287 nan 8.270 nan 0.000 0.474 12 G N -0.122 108.671 108.800 -0.011 0.000 3.021 12 G HA2 0.285 4.245 3.960 0.000 0.000 0.290 12 G HA3 0.285 4.245 3.960 0.000 0.000 0.290 12 G C -0.431 174.466 174.900 -0.006 0.000 1.291 12 G CA -0.598 44.499 45.100 -0.005 0.000 0.834 12 G HN 0.423 nan 8.290 nan 0.000 0.564 13 L N -0.008 121.214 121.223 -0.002 0.000 1.955 13 L HA 0.057 4.397 4.340 0.000 0.000 0.213 13 L C 2.766 179.633 176.870 -0.005 0.000 1.072 13 L CA 1.738 56.577 54.840 -0.001 0.000 0.755 13 L CB -0.735 41.327 42.059 0.003 0.000 0.888 13 L HN 0.532 nan 8.230 nan 0.000 0.432 14 L N -0.919 120.301 121.223 -0.005 0.000 1.990 14 L HA -0.246 4.094 4.340 0.000 0.000 0.213 14 L C 2.403 179.266 176.870 -0.011 0.000 1.072 14 L CA 1.854 56.691 54.840 -0.007 0.000 0.755 14 L CB -1.291 40.765 42.059 -0.006 0.000 0.889 14 L HN 0.553 nan 8.230 nan 0.000 0.432 15 G N -0.705 108.087 108.800 -0.014 0.000 2.586 15 G HA2 -0.430 3.530 3.960 0.000 0.000 0.218 15 G HA3 -0.430 3.530 3.960 0.000 0.000 0.218 15 G C 1.868 176.753 174.900 -0.025 0.000 1.216 15 G CA 1.101 46.188 45.100 -0.021 0.000 0.786 15 G HN 0.599 nan 8.290 nan 0.000 0.583 16 C N 1.644 120.929 119.300 -0.025 0.000 2.393 16 C HA -0.110 4.350 4.460 0.000 0.000 0.276 16 C C 3.095 178.072 174.990 -0.022 0.000 1.215 16 C CA 1.608 60.608 59.018 -0.030 0.000 1.743 16 C CB -1.323 26.401 27.740 -0.027 0.000 2.044 16 C HN 0.576 nan 8.230 nan 0.000 0.464 17 I N 0.331 120.893 120.570 -0.013 0.000 2.151 17 I HA -0.178 3.992 4.170 0.000 0.000 0.243 17 I C 2.450 178.560 176.117 -0.012 0.000 1.080 17 I CA 2.551 63.846 61.300 -0.009 0.000 1.339 17 I CB -0.866 37.132 38.000 -0.003 0.000 1.039 17 I HN 0.363 nan 8.210 nan 0.000 0.409 18 I N 1.303 121.864 120.570 -0.014 0.000 2.193 18 I HA -0.196 3.974 4.170 0.000 0.000 0.240 18 I C 2.690 178.794 176.117 -0.022 0.000 1.084 18 I CA 1.781 63.072 61.300 -0.015 0.000 1.365 18 I CB -0.693 37.298 38.000 -0.015 0.000 1.064 18 I HN 0.263 nan 8.210 nan 0.000 0.410 19 T N -0.358 114.179 114.554 -0.029 0.000 2.803 19 T HA -0.202 4.148 4.350 0.000 0.000 0.269 19 T C 2.028 176.702 174.700 -0.043 0.000 1.052 19 T CA 1.864 63.940 62.100 -0.040 0.000 1.136 19 T CB -0.227 68.610 68.868 -0.051 0.000 0.864 19 T HN 0.250 nan 8.240 nan 0.000 0.467 20 S N -0.129 115.549 115.700 -0.036 0.000 2.489 20 S HA 0.203 4.673 4.470 0.000 0.000 0.228 20 S C 1.733 176.322 174.600 -0.019 0.000 0.995 20 S CA 0.116 58.298 58.200 -0.031 0.000 0.934 20 S CB -0.231 62.956 63.200 -0.021 0.000 0.771 20 S HN 0.408 nan 8.310 nan 0.000 0.522 21 L N 1.010 122.224 121.223 -0.016 0.000 2.071 21 L HA -0.007 4.333 4.340 0.000 0.000 0.201 21 L C 2.770 179.632 176.870 -0.013 0.000 1.076 21 L CA 1.855 56.689 54.840 -0.010 0.000 0.755 21 L CB -0.922 41.132 42.059 -0.008 0.000 0.915 21 L HN 0.502 nan 8.230 nan 0.000 0.445 22 T N -3.255 111.288 114.554 -0.018 0.000 2.867 22 T HA -0.036 4.314 4.350 0.000 0.000 0.268 22 T C 1.486 176.171 174.700 -0.025 0.000 1.057 22 T CA 0.933 63.022 62.100 -0.019 0.000 1.136 22 T CB -0.369 68.487 68.868 -0.021 0.000 0.874 22 T HN 0.587 nan 8.240 nan 0.000 0.466 23 G N 2.210 110.989 108.800 -0.034 0.000 2.162 23 G HA2 -0.315 3.646 3.960 0.000 0.000 0.260 23 G HA3 -0.315 3.646 3.960 0.000 0.000 0.260 23 G C 0.137 175.004 174.900 -0.056 0.000 0.976 23 G CA 0.244 45.317 45.100 -0.045 0.000 0.655 23 G HN 1.059 nan 8.290 nan 0.000 0.533 24 R N -0.251 120.220 120.500 -0.049 0.000 2.388 24 R HA 0.625 4.965 4.340 0.000 0.000 0.314 24 R C -1.276 174.992 176.300 -0.053 0.000 0.959 24 R CA -0.957 55.113 56.100 -0.050 0.000 0.851 24 R CB 1.534 31.812 30.300 -0.037 0.000 1.168 24 R HN 0.013 nan 8.270 nan 0.000 0.472 25 D N 3.180 123.540 120.400 -0.066 0.000 2.396 25 D HA 0.161 4.801 4.640 0.000 0.000 0.225 25 D C 0.045 176.312 176.300 -0.055 0.000 1.121 25 D CA -0.443 53.517 54.000 -0.066 0.000 0.853 25 D CB 1.269 42.016 40.800 -0.088 0.000 1.043 25 D HN 0.444 nan 8.370 nan 0.000 0.500 26 K N 2.490 122.865 120.400 -0.043 0.000 2.217 26 K HA 0.012 4.332 4.320 0.000 0.000 0.202 26 K C 0.810 177.389 176.600 -0.035 0.000 1.051 26 K CA 0.200 56.466 56.287 -0.035 0.000 0.952 26 K CB -0.126 32.358 32.500 -0.028 0.000 0.736 26 K HN 0.547 nan 8.250 nan 0.000 0.453 27 N N 1.532 120.209 118.700 -0.038 0.000 2.202 27 N HA -0.114 4.626 4.740 0.000 0.000 0.218 27 N C 0.154 175.641 175.510 -0.038 0.000 1.328 27 N CA 0.739 53.768 53.050 -0.035 0.000 0.884 27 N CB 0.323 38.786 38.487 -0.039 0.000 1.106 27 N HN -0.028 nan 8.380 nan 0.000 0.439 28 Q N 0.521 120.301 119.800 -0.033 0.000 2.337 28 Q HA 0.343 4.683 4.340 0.000 0.000 0.266 28 Q C -1.130 174.848 176.000 -0.037 0.000 1.023 28 Q CA -0.640 55.143 55.803 -0.033 0.000 0.829 28 Q CB 1.683 30.407 28.738 -0.024 0.000 1.306 28 Q HN 0.263 nan 8.270 nan 0.000 0.449 29 V N 3.221 123.110 119.914 -0.042 0.000 2.872 29 V HA 0.247 4.368 4.120 0.000 0.000 0.307 29 V C 0.018 176.091 176.094 -0.035 0.000 1.072 29 V CA 0.286 62.559 62.300 -0.044 0.000 1.148 29 V CB 0.942 32.738 31.823 -0.046 0.000 0.954 29 V HN 0.865 nan 8.190 nan 0.000 0.490 30 E N 1.884 122.061 120.200 -0.038 0.000 2.451 30 E HA 0.516 4.866 4.350 0.000 0.000 0.295 30 E C -0.520 176.051 176.600 -0.049 0.000 0.966 30 E CA 0.145 56.525 56.400 -0.034 0.000 0.808 30 E CB 1.673 31.358 29.700 -0.025 0.000 1.242 30 E HN 1.335 nan 8.360 nan 0.000 0.412 31 G N 2.918 111.689 108.800 -0.049 0.000 2.612 31 G HA2 -0.167 3.793 3.960 0.000 0.000 0.686 31 G HA3 -0.167 3.793 3.960 0.000 0.000 0.686 31 G C -0.003 174.868 174.900 -0.049 0.000 1.274 31 G CA -0.021 45.037 45.100 -0.069 0.000 0.849 31 G HN 0.526 nan 8.290 nan 0.000 0.595 32 E N -1.203 118.968 120.200 -0.049 0.000 2.086 32 E HA 0.234 4.584 4.350 0.000 0.000 0.190 32 E C 1.565 178.160 176.600 -0.008 0.000 0.975 32 E CA 1.274 57.661 56.400 -0.022 0.000 0.813 32 E CB 0.290 29.977 29.700 -0.021 0.000 0.768 32 E HN 1.338 nan 8.360 nan 0.000 0.457 33 V N 1.505 121.405 119.914 -0.025 0.000 2.357 33 V HA 0.309 4.429 4.120 0.000 0.000 0.284 33 V C -1.167 174.905 176.094 -0.036 0.000 1.018 33 V CA -0.740 61.554 62.300 -0.010 0.000 0.841 33 V CB 1.318 33.142 31.823 0.001 0.000 0.991 33 V HN -0.027 nan 8.190 nan 0.000 0.437 34 Q N 3.920 123.702 119.800 -0.029 0.000 2.214 34 Q HA 0.484 4.824 4.340 0.000 0.000 0.251 34 Q C -0.438 175.521 176.000 -0.069 0.000 0.936 34 Q CA -0.419 55.350 55.803 -0.058 0.000 0.894 34 Q CB 2.380 31.078 28.738 -0.066 0.000 1.252 34 Q HN 0.828 nan 8.270 nan 0.000 0.448 35 V N 2.570 122.429 119.914 -0.091 0.000 2.311 35 V HA 0.419 4.540 4.120 0.000 0.000 0.275 35 V C -0.183 175.806 176.094 -0.176 0.000 1.022 35 V CA -0.538 61.694 62.300 -0.114 0.000 0.830 35 V CB 0.710 32.484 31.823 -0.080 0.000 1.012 35 V HN 0.568 nan 8.190 nan 0.000 0.452 36 V N 4.042 123.778 119.914 -0.297 0.000 3.262 36 V HA 0.956 5.076 4.120 0.000 0.000 0.313 36 V C 0.078 175.881 176.094 -0.486 0.000 1.070 36 V CA 0.007 62.059 62.300 -0.414 0.000 1.049 36 V CB 1.574 33.073 31.823 -0.540 0.000 1.157 36 V HN 1.161 nan 8.190 nan 0.000 0.454 37 S N 0.023 115.500 115.700 -0.372 0.000 2.542 37 S HA 0.680 5.150 4.470 0.000 0.000 0.276 37 S C -0.480 174.083 174.600 -0.061 0.000 1.148 37 S CA 0.084 58.167 58.200 -0.194 0.000 0.886 37 S CB 1.666 64.810 63.200 -0.093 0.000 1.109 37 S HN 1.790 nan 8.310 nan 0.000 0.458 38 T N 0.848 115.450 114.554 0.080 0.000 2.804 38 T HA 0.811 5.161 4.350 0.000 0.000 0.272 38 T C 1.553 176.301 174.700 0.080 0.000 0.986 38 T CA -0.033 62.130 62.100 0.106 0.000 0.999 38 T CB 0.665 69.652 68.868 0.198 0.000 1.307 38 T HN 1.035 nan 8.240 nan 0.000 0.586 39 A N 0.630 123.491 122.820 0.068 0.000 1.855 39 A HA 0.036 4.356 4.320 0.000 0.000 0.215 39 A C 2.461 180.079 177.584 0.057 0.000 1.191 39 A CA 2.435 54.502 52.037 0.050 0.000 0.613 39 A CB -1.751 17.273 19.000 0.039 0.000 0.829 39 A HN 1.043 nan 8.150 nan 0.000 0.442 40 T N -1.724 112.870 114.554 0.067 0.000 2.976 40 T HA 0.158 4.508 4.350 0.000 0.000 0.257 40 T C 0.806 175.558 174.700 0.087 0.000 1.051 40 T CA 0.704 62.841 62.100 0.062 0.000 1.141 40 T CB -0.240 68.654 68.868 0.044 0.000 0.881 40 T HN 0.731 nan 8.240 nan 0.000 0.461 41 Q N 0.155 120.038 119.800 0.138 0.000 2.484 41 Q HA 0.764 5.104 4.340 0.000 0.000 0.285 41 Q C -1.306 174.883 176.000 0.315 0.000 1.097 41 Q CA -1.072 54.850 55.803 0.197 0.000 0.802 41 Q CB 2.161 30.994 28.738 0.160 0.000 1.444 41 Q HN 0.053 nan 8.270 nan 0.000 0.429 42 S N 0.524 116.412 115.700 0.314 0.000 2.513 42 S HA 0.894 5.364 4.470 0.000 0.000 0.299 42 S C -1.424 173.433 174.600 0.427 0.000 1.087 42 S CA -0.444 57.897 58.200 0.235 0.000 1.012 42 S CB 0.641 63.891 63.200 0.084 0.000 1.044 42 S HN 0.571 nan 8.310 nan 0.000 0.485 43 F N 1.259 121.227 119.950 0.030 0.000 3.360 43 F HA 0.682 5.209 4.527 0.000 0.000 0.327 43 F C -1.758 174.061 175.800 0.032 0.000 1.186 43 F CA -1.306 56.715 58.000 0.034 0.000 0.903 43 F CB 0.390 39.414 39.000 0.041 0.000 1.533 43 F HN 0.423 nan 8.300 nan 0.000 0.515 44 L N 0.845 122.191 121.223 0.204 0.000 2.279 44 L HA 0.961 5.301 4.340 0.000 0.000 0.262 44 L C -0.768 176.188 176.870 0.144 0.000 1.019 44 L CA -1.327 53.559 54.840 0.077 0.000 0.823 44 L CB 1.905 44.023 42.059 0.099 0.000 1.358 44 L HN 0.991 nan 8.230 nan 0.000 0.432 45 A N 0.248 123.126 122.820 0.097 0.000 2.488 45 A HA 0.674 4.994 4.320 0.000 0.000 0.298 45 A C -0.810 176.853 177.584 0.132 0.000 1.044 45 A CA -0.414 51.724 52.037 0.168 0.000 0.693 45 A CB 1.983 21.082 19.000 0.166 0.000 1.272 45 A HN 0.594 nan 8.150 nan 0.000 0.402 46 T N 0.077 114.738 114.554 0.179 0.000 2.861 46 T HA 0.552 4.902 4.350 0.000 0.000 0.287 46 T C -0.397 174.409 174.700 0.176 0.000 1.003 46 T CA -0.470 61.716 62.100 0.144 0.000 0.977 46 T CB 0.316 69.264 68.868 0.133 0.000 0.996 46 T HN 0.972 nan 8.240 nan 0.000 0.448 47 C N 4.115 123.483 119.300 0.114 0.000 2.369 47 C HA 0.795 5.255 4.460 0.000 0.000 0.358 47 C C -0.022 175.043 174.990 0.124 0.000 1.274 47 C CA -0.754 58.324 59.018 0.101 0.000 1.935 47 C CB -0.481 27.285 27.740 0.044 0.000 2.431 47 C HN 0.762 nan 8.230 nan 0.000 0.545 48 V N 4.327 124.347 119.914 0.178 0.000 2.610 48 V HA 0.422 4.542 4.120 0.000 0.000 0.298 48 V C -0.527 175.665 176.094 0.163 0.000 1.067 48 V CA -0.364 62.044 62.300 0.180 0.000 0.894 48 V CB 1.603 33.573 31.823 0.245 0.000 1.015 48 V HN 0.939 nan 8.190 nan 0.000 0.432 49 N N 3.656 122.413 118.700 0.093 0.000 2.756 49 N HA -0.165 4.575 4.740 0.000 0.000 0.248 49 N C 1.041 176.568 175.510 0.028 0.000 1.062 49 N CA 1.655 54.745 53.050 0.066 0.000 0.696 49 N CB -1.025 37.517 38.487 0.091 0.000 0.946 49 N HN 1.664 nan 8.380 nan 0.000 0.548 50 G N -1.703 107.107 108.800 0.016 0.000 2.258 50 G HA2 -0.179 3.781 3.960 0.000 0.000 0.274 50 G HA3 -0.179 3.781 3.960 0.000 0.000 0.274 50 G C 0.019 174.894 174.900 -0.042 0.000 1.021 50 G CA 0.779 45.877 45.100 -0.005 0.000 0.798 50 G HN 1.283 nan 8.290 nan 0.000 0.507 51 V N -0.674 119.177 119.914 -0.105 0.000 2.623 51 V HA 0.569 4.689 4.120 0.000 0.000 0.304 51 V C 0.366 176.294 176.094 -0.277 0.000 1.054 51 V CA -0.788 61.353 62.300 -0.265 0.000 0.882 51 V CB 1.643 33.121 31.823 -0.576 0.000 1.002 51 V HN 0.501 nan 8.190 nan 0.000 0.424 52 C N 7.927 127.159 119.300 -0.113 0.000 2.595 52 C HA 0.346 4.806 4.460 0.000 0.000 0.374 52 C C 0.007 175.055 174.990 0.096 0.000 1.250 52 C CA -0.435 58.629 59.018 0.076 0.000 1.595 52 C CB -1.713 26.164 27.740 0.227 0.000 2.257 52 C HN 0.847 nan 8.230 nan 0.000 0.568 53 W N 3.093 124.480 121.300 0.145 0.000 2.376 53 W HA 0.551 5.211 4.660 0.000 0.000 0.322 53 W C 0.717 177.312 176.519 0.127 0.000 1.160 53 W CA -0.125 57.273 57.345 0.089 0.000 1.218 53 W CB 1.311 30.793 29.460 0.038 0.000 1.205 53 W HN 0.459 nan 8.180 nan 0.000 0.559 54 T N 0.698 115.490 114.554 0.398 0.000 2.739 54 T HA 0.399 4.749 4.350 0.000 0.000 0.303 54 T C -1.188 173.595 174.700 0.138 0.000 1.389 54 T CA -0.718 61.559 62.100 0.295 0.000 1.001 54 T CB 0.717 69.854 68.868 0.448 0.000 1.436 54 T HN 0.274 nan 8.240 nan 0.000 0.500 55 V N 2.182 122.102 119.914 0.009 0.000 2.509 55 V HA 0.484 4.604 4.120 0.000 0.000 0.284 55 V C 1.060 177.008 176.094 -0.243 0.000 1.047 55 V CA -0.477 61.704 62.300 -0.199 0.000 0.952 55 V CB 0.728 32.252 31.823 -0.497 0.000 0.988 55 V HN 0.922 nan 8.190 nan 0.000 0.469 56 Y N 4.508 124.663 120.300 -0.240 0.000 2.274 56 Y HA -0.228 4.322 4.550 0.000 0.000 0.290 56 Y C 2.579 178.377 175.900 -0.170 0.000 1.145 56 Y CA 2.414 60.414 58.100 -0.166 0.000 1.203 56 Y CB -0.469 37.938 38.460 -0.088 0.000 0.984 56 Y HN 0.938 nan 8.280 nan 0.000 0.533 57 H N -2.841 116.073 119.070 -0.261 0.000 2.387 57 H HA -0.031 4.525 4.556 0.000 0.000 0.299 57 H C 2.218 177.288 175.328 -0.430 0.000 1.090 57 H CA 1.242 57.073 56.048 -0.360 0.000 1.332 57 H CB -0.796 28.830 29.762 -0.227 0.000 1.386 57 H HN 0.395 nan 8.280 nan 0.000 0.516 58 G N 0.268 108.629 108.800 -0.732 0.000 2.411 58 G HA2 0.065 4.025 3.960 0.000 0.000 0.213 58 G HA3 0.065 4.025 3.960 0.000 0.000 0.213 58 G C 1.838 176.370 174.900 -0.613 0.000 1.166 58 G CA 0.739 45.223 45.100 -1.026 0.000 0.802 58 G HN 0.614 nan 8.290 nan 0.000 0.533 59 A N -0.586 122.074 122.820 -0.268 0.000 2.014 59 A HA 0.516 4.836 4.320 0.000 0.000 0.210 59 A C 2.054 179.673 177.584 0.057 0.000 1.188 59 A CA 1.407 53.567 52.037 0.205 0.000 0.731 59 A CB -0.535 18.738 19.000 0.456 0.000 0.858 59 A HN 1.616 nan 8.150 nan 0.000 0.464 60 G N -0.117 108.567 108.800 -0.193 0.000 2.557 60 G HA2 -0.302 3.659 3.960 0.000 0.000 0.292 60 G HA3 -0.302 3.659 3.960 0.000 0.000 0.292 60 G C 0.823 175.831 174.900 0.180 0.000 1.162 60 G CA 1.451 46.379 45.100 -0.286 0.000 0.964 60 G HN 1.867 nan 8.290 nan 0.000 0.541 61 S N -0.058 115.747 115.700 0.175 0.000 3.021 61 S HA 0.552 5.022 4.470 0.000 0.000 0.252 61 S C 0.249 174.966 174.600 0.194 0.000 0.996 61 S CA 0.457 58.768 58.200 0.185 0.000 1.084 61 S CB 0.586 63.889 63.200 0.172 0.000 1.021 61 S HN 0.765 nan 8.310 nan 0.000 0.566 62 K N 2.206 122.761 120.400 0.259 0.000 2.180 62 K HA 0.417 4.737 4.320 0.000 0.000 0.251 62 K C 0.557 177.441 176.600 0.472 0.000 1.014 62 K CA 0.068 56.531 56.287 0.293 0.000 0.913 62 K CB 0.496 33.161 32.500 0.275 0.000 1.008 62 K HN 0.516 nan 8.250 nan 0.000 0.490 63 T N -1.076 113.664 114.554 0.308 0.000 2.927 63 T HA 0.432 4.782 4.350 0.000 0.000 0.281 63 T C -0.420 174.223 174.700 -0.096 0.000 0.998 63 T CA -1.013 61.251 62.100 0.273 0.000 1.019 63 T CB 0.891 69.823 68.868 0.107 0.000 1.061 63 T HN 0.283 nan 8.240 nan 0.000 0.518 64 L N 1.399 122.288 121.223 -0.557 0.000 2.325 64 L HA 0.716 5.056 4.340 0.000 0.000 0.279 64 L C 0.192 176.831 176.870 -0.385 0.000 1.054 64 L CA -0.673 53.690 54.840 -0.795 0.000 0.804 64 L CB 0.761 42.040 42.059 -1.300 0.000 1.200 64 L HN 0.988 nan 8.230 nan 0.000 0.436 65 A N 3.362 126.007 122.820 -0.292 0.000 2.409 65 A HA 0.630 4.950 4.320 0.000 0.000 0.267 65 A C 0.256 177.736 177.584 -0.174 0.000 1.127 65 A CA 0.386 52.315 52.037 -0.179 0.000 0.795 65 A CB -0.533 18.384 19.000 -0.138 0.000 1.061 65 A HN 0.949 nan 8.150 nan 0.000 0.502 66 G N 1.749 110.471 108.800 -0.129 0.000 2.630 66 G HA2 0.576 4.536 3.960 0.000 0.000 0.296 66 G HA3 0.576 4.536 3.960 0.000 0.000 0.296 66 G C -2.268 172.587 174.900 -0.074 0.000 1.285 66 G CA -1.457 43.578 45.100 -0.108 0.000 0.958 66 G HN 0.301 nan 8.290 nan 0.000 0.479 67 P HA -0.048 nan 4.420 nan 0.000 0.218 67 P C 0.997 178.275 177.300 -0.037 0.000 1.146 67 P CA 1.329 64.402 63.100 -0.045 0.000 0.813 67 P CB 0.254 31.931 31.700 -0.040 0.000 0.778 68 K N -1.353 119.024 120.400 -0.037 0.000 2.537 68 K HA 0.441 4.761 4.320 0.000 0.000 0.206 68 K C 0.591 177.174 176.600 -0.029 0.000 1.041 68 K CA 0.106 56.376 56.287 -0.029 0.000 1.090 68 K CB 0.858 33.345 32.500 -0.023 0.000 0.833 68 K HN 0.125 nan 8.250 nan 0.000 0.493 69 G N 2.542 111.319 108.800 -0.038 0.000 2.362 69 G HA2 -0.136 3.824 3.960 0.000 0.000 0.517 69 G HA3 -0.136 3.824 3.960 0.000 0.000 0.517 69 G C -3.173 171.696 174.900 -0.051 0.000 1.256 69 G CA -1.184 43.894 45.100 -0.038 0.000 1.027 69 G HN -0.092 nan 8.290 nan 0.000 0.491 70 P HA 0.414 nan 4.420 nan 0.000 0.281 70 P C 0.094 177.375 177.300 -0.032 0.000 1.286 70 P CA 0.002 63.071 63.100 -0.052 0.000 0.772 70 P CB 0.414 32.098 31.700 -0.025 0.000 0.862 71 I N 3.088 123.618 120.570 -0.066 0.000 2.452 71 I HA 0.079 4.250 4.170 0.000 0.000 0.287 71 I C 1.203 177.404 176.117 0.140 0.000 1.079 71 I CA 0.118 61.417 61.300 -0.002 0.000 1.387 71 I CB 0.200 38.166 38.000 -0.056 0.000 1.404 71 I HN 0.202 nan 8.210 nan 0.000 0.522 72 T N 5.919 120.572 114.554 0.164 0.000 2.899 72 T HA 0.097 4.447 4.350 0.000 0.000 0.295 72 T C 0.159 175.032 174.700 0.288 0.000 1.033 72 T CA -0.474 61.749 62.100 0.206 0.000 1.084 72 T CB 0.518 69.437 68.868 0.085 0.000 0.979 72 T HN 0.505 nan 8.240 nan 0.000 0.532 73 Q N 2.081 121.973 119.800 0.153 0.000 2.297 73 Q HA 0.170 4.510 4.340 0.000 0.000 0.267 73 Q C 1.137 177.034 176.000 -0.172 0.000 1.006 73 Q CA -0.114 55.584 55.803 -0.175 0.000 0.896 73 Q CB 0.759 29.270 28.738 -0.377 0.000 1.186 73 Q HN 0.648 nan 8.270 nan 0.000 0.392 74 M N 2.717 122.178 119.600 -0.231 0.000 2.160 74 M HA -0.033 4.447 4.480 0.000 0.000 0.264 74 M C -0.534 175.355 176.300 -0.685 0.000 1.073 74 M CA 1.415 56.438 55.300 -0.461 0.000 1.142 74 M CB 0.549 32.828 32.600 -0.536 0.000 1.358 74 M HN 0.561 nan 8.290 nan 0.000 0.422 75 Y N -0.527 119.663 120.300 -0.184 0.000 2.446 75 Y HA 0.432 4.982 4.550 0.000 0.000 0.338 75 Y C -0.589 175.284 175.900 -0.044 0.000 1.055 75 Y CA -0.950 57.115 58.100 -0.058 0.000 1.101 75 Y CB 1.802 40.292 38.460 0.049 0.000 1.221 75 Y HN -0.135 nan 8.280 nan 0.000 0.460 76 T N 1.862 116.483 114.554 0.111 0.000 3.313 76 T HA 0.146 4.496 4.350 0.000 0.000 0.333 76 T C -0.840 173.840 174.700 -0.034 0.000 0.904 76 T CA -0.904 61.189 62.100 -0.012 0.000 1.079 76 T CB 0.078 68.883 68.868 -0.104 0.000 1.017 76 T HN 0.738 nan 8.240 nan 0.000 0.471 77 N N 3.476 122.159 118.700 -0.027 0.000 3.112 77 N HA 0.200 4.940 4.740 0.000 0.000 0.270 77 N C 1.322 176.739 175.510 -0.155 0.000 1.385 77 N CA -0.291 52.715 53.050 -0.074 0.000 0.986 77 N CB 0.550 39.010 38.487 -0.045 0.000 1.261 77 N HN 0.214 nan 8.380 nan 0.000 0.495 78 V N 2.012 121.758 119.914 -0.279 0.000 2.277 78 V HA -0.315 3.805 4.120 0.000 0.000 0.253 78 V C 1.273 177.264 176.094 -0.172 0.000 1.067 78 V CA 2.115 64.175 62.300 -0.400 0.000 1.047 78 V CB -0.399 31.116 31.823 -0.513 0.000 0.649 78 V HN 0.600 nan 8.190 nan 0.000 0.447 79 D N -1.179 119.149 120.400 -0.120 0.000 2.309 79 D HA -0.151 4.489 4.640 0.000 0.000 0.212 79 D C 1.985 178.248 176.300 -0.061 0.000 0.968 79 D CA 0.678 54.636 54.000 -0.071 0.000 0.882 79 D CB -0.090 40.671 40.800 -0.064 0.000 0.918 79 D HN 0.357 nan 8.370 nan 0.000 0.503 80 Q N 0.316 120.071 119.800 -0.075 0.000 2.179 80 Q HA 0.101 4.441 4.340 0.000 0.000 0.213 80 Q C -0.731 175.235 176.000 -0.057 0.000 0.833 80 Q CA -0.038 55.719 55.803 -0.077 0.000 0.990 80 Q CB 0.196 28.869 28.738 -0.108 0.000 1.132 80 Q HN -0.024 nan 8.270 nan 0.000 0.493 81 D N -0.465 119.924 120.400 -0.019 0.000 2.689 81 D HA -0.211 4.429 4.640 0.000 0.000 0.237 81 D C -1.552 174.754 176.300 0.011 0.000 1.148 81 D CA 0.419 54.449 54.000 0.051 0.000 0.656 81 D CB -0.913 39.930 40.800 0.071 0.000 1.050 81 D HN 0.228 nan 8.370 nan 0.000 0.426 82 L N 0.203 121.416 121.223 -0.016 0.000 2.381 82 L HA 0.818 5.158 4.340 0.000 0.000 0.268 82 L C -0.978 175.934 176.870 0.071 0.000 0.997 82 L CA -0.887 53.951 54.840 -0.002 0.000 0.818 82 L CB 2.426 44.410 42.059 -0.125 0.000 1.310 82 L HN -0.076 nan 8.230 nan 0.000 0.416 83 V N 2.660 122.668 119.914 0.156 0.000 2.697 83 V HA 0.789 4.909 4.120 0.000 0.000 0.300 83 V C -0.299 175.806 176.094 0.018 0.000 1.115 83 V CA -0.273 62.045 62.300 0.030 0.000 0.912 83 V CB 1.969 33.714 31.823 -0.130 0.000 1.024 83 V HN 0.868 nan 8.190 nan 0.000 0.431 84 G N 4.173 112.920 108.800 -0.088 0.000 2.566 84 G HA2 0.672 4.632 3.960 0.000 0.000 0.311 84 G HA3 0.672 4.632 3.960 0.000 0.000 0.311 84 G C -1.419 173.250 174.900 -0.384 0.000 1.322 84 G CA -0.424 44.433 45.100 -0.405 0.000 0.969 84 G HN 0.477 nan 8.290 nan 0.000 0.490 85 W N 0.584 121.795 121.300 -0.148 0.000 2.578 85 W HA 0.412 5.072 4.660 0.000 0.000 0.346 85 W C 0.097 176.539 176.519 -0.129 0.000 1.075 85 W CA -0.891 56.394 57.345 -0.100 0.000 1.233 85 W CB 1.977 31.405 29.460 -0.055 0.000 1.358 85 W HN 0.472 nan 8.180 nan 0.000 0.574 86 Q N 1.828 121.715 119.800 0.146 0.000 2.271 86 Q HA 0.352 4.692 4.340 0.000 0.000 0.273 86 Q C 0.038 176.065 176.000 0.045 0.000 1.051 86 Q CA 0.120 55.959 55.803 0.060 0.000 0.901 86 Q CB 0.786 29.548 28.738 0.039 0.000 1.174 86 Q HN 0.390 nan 8.270 nan 0.000 0.385 87 A N 6.340 129.166 122.820 0.010 0.000 2.566 87 A HA 0.270 4.590 4.320 0.000 0.000 0.245 87 A C -2.095 175.483 177.584 -0.009 0.000 1.056 87 A CA -0.829 51.208 52.037 -0.000 0.000 0.757 87 A CB -0.435 18.559 19.000 -0.010 0.000 0.979 87 A HN 0.704 nan 8.150 nan 0.000 0.508 88 P HA 0.385 nan 4.420 nan 0.000 0.276 88 P C -2.562 174.721 177.300 -0.028 0.000 1.244 88 P CA -1.350 61.730 63.100 -0.034 0.000 0.801 88 P CB 0.054 31.718 31.700 -0.059 0.000 1.006 89 P HA 0.102 nan 4.420 nan 0.000 0.262 89 P C 0.861 178.148 177.300 -0.022 0.000 1.182 89 P CA 1.241 64.329 63.100 -0.020 0.000 0.761 89 P CB 0.043 31.732 31.700 -0.019 0.000 0.795 90 G N 1.771 110.561 108.800 -0.017 0.000 2.195 90 G HA2 -0.125 3.835 3.960 0.000 0.000 0.224 90 G HA3 -0.125 3.835 3.960 0.000 0.000 0.224 90 G C 0.323 175.212 174.900 -0.019 0.000 0.990 90 G CA -0.103 44.986 45.100 -0.017 0.000 0.639 90 G HN 0.838 nan 8.290 nan 0.000 0.514 91 A N 0.781 123.590 122.820 -0.019 0.000 2.354 91 A HA 0.694 5.014 4.320 0.000 0.000 0.281 91 A C 0.710 178.287 177.584 -0.013 0.000 1.174 91 A CA -0.146 51.881 52.037 -0.017 0.000 0.828 91 A CB 0.126 19.117 19.000 -0.015 0.000 1.099 91 A HN 0.411 nan 8.150 nan 0.000 0.516 92 R N 2.854 123.345 120.500 -0.015 0.000 2.608 92 R HA 0.188 4.528 4.340 0.000 0.000 0.277 92 R C 0.323 176.616 176.300 -0.012 0.000 1.341 92 R CA -0.008 56.083 56.100 -0.015 0.000 1.199 92 R CB 0.566 30.854 30.300 -0.020 0.000 1.156 92 R HN 0.710 nan 8.270 nan 0.000 0.558 93 S N 2.921 118.619 115.700 -0.004 0.000 2.568 93 S HA 0.164 4.634 4.470 0.000 0.000 0.282 93 S C 0.474 175.073 174.600 -0.001 0.000 1.338 93 S CA -0.486 57.719 58.200 0.007 0.000 1.045 93 S CB 0.479 63.687 63.200 0.014 0.000 0.873 93 S HN 0.379 nan 8.310 nan 0.000 0.516 94 L N 2.842 124.072 121.223 0.012 0.000 2.454 94 L HA 0.500 4.840 4.340 0.000 0.000 0.256 94 L C 0.680 177.554 176.870 0.007 0.000 1.136 94 L CA -0.732 54.102 54.840 -0.009 0.000 0.804 94 L CB 1.274 43.341 42.059 0.013 0.000 1.181 94 L HN 0.784 nan 8.230 nan 0.000 0.469 95 T N -1.591 112.952 114.554 -0.018 0.000 2.829 95 T HA 0.550 4.900 4.350 0.000 0.000 0.280 95 T C -2.545 172.213 174.700 0.097 0.000 0.999 95 T CA -2.093 60.029 62.100 0.036 0.000 0.983 95 T CB 1.816 70.700 68.868 0.027 0.000 0.968 95 T HN 0.177 nan 8.240 nan 0.000 0.446 96 P HA 0.262 nan 4.420 nan 0.000 0.276 96 P C 0.149 177.531 177.300 0.137 0.000 1.264 96 P CA -0.419 62.744 63.100 0.106 0.000 0.815 96 P CB 0.357 32.102 31.700 0.075 0.000 1.121 97 C N -3.414 115.941 119.300 0.092 0.000 3.356 97 C HA 0.125 4.585 4.460 0.000 0.000 0.137 97 C C -0.488 174.520 174.990 0.030 0.000 2.678 97 C CA 1.062 60.116 59.018 0.060 0.000 0.844 97 C CB -0.560 27.226 27.740 0.077 0.000 1.389 97 C HN 0.668 nan 8.230 nan 0.000 0.671 98 T N 1.626 116.203 114.554 0.037 0.000 3.357 98 T HA -0.189 4.162 4.350 0.000 0.000 0.422 98 T C 0.042 174.750 174.700 0.013 0.000 0.768 98 T CA 0.851 62.972 62.100 0.036 0.000 2.153 98 T CB -2.620 66.275 68.868 0.046 0.000 1.688 98 T HN 1.649 nan 8.240 nan 0.000 0.659 99 C N -0.077 119.221 119.300 -0.003 0.000 2.627 99 C HA 0.749 5.209 4.460 0.000 0.000 0.369 99 C C 2.091 177.074 174.990 -0.012 0.000 1.246 99 C CA -0.130 58.879 59.018 -0.015 0.000 1.663 99 C CB -0.616 27.100 27.740 -0.040 0.000 1.778 99 C HN 1.570 nan 8.230 nan 0.000 0.516 100 G N 2.232 111.031 108.800 -0.001 0.000 2.366 100 G HA2 -0.342 3.618 3.960 0.000 0.000 0.263 100 G HA3 -0.342 3.618 3.960 0.000 0.000 0.263 100 G C 0.620 175.519 174.900 -0.003 0.000 0.986 100 G CA 0.946 46.045 45.100 -0.001 0.000 0.632 100 G HN 1.362 nan 8.290 nan 0.000 0.555 101 S N -0.221 115.473 115.700 -0.009 0.000 2.563 101 S HA 0.447 4.917 4.470 0.000 0.000 0.284 101 S C 1.308 175.897 174.600 -0.018 0.000 1.331 101 S CA 0.972 59.161 58.200 -0.018 0.000 1.047 101 S CB 0.818 64.003 63.200 -0.025 0.000 0.859 101 S HN 0.632 nan 8.310 nan 0.000 0.514 102 S N 2.057 117.738 115.700 -0.033 0.000 2.701 102 S HA 0.235 4.705 4.470 0.000 0.000 0.242 102 S C -0.810 173.738 174.600 -0.087 0.000 1.025 102 S CA -0.512 57.666 58.200 -0.036 0.000 1.016 102 S CB 0.196 63.384 63.200 -0.021 0.000 0.977 102 S HN 0.722 nan 8.310 nan 0.000 0.546 103 D N 2.484 122.812 120.400 -0.120 0.000 2.454 103 D HA 0.363 5.003 4.640 0.000 0.000 0.225 103 D C -0.455 175.641 176.300 -0.340 0.000 1.081 103 D CA 0.002 53.864 54.000 -0.231 0.000 0.864 103 D CB 1.134 41.819 40.800 -0.192 0.000 1.040 103 D HN 0.224 nan 8.370 nan 0.000 0.517 104 L N 1.481 122.456 121.223 -0.413 0.000 2.304 104 L HA 0.517 4.857 4.340 0.000 0.000 0.268 104 L C -0.940 175.558 176.870 -0.621 0.000 1.010 104 L CA -1.051 53.547 54.840 -0.402 0.000 0.813 104 L CB 1.166 43.046 42.059 -0.297 0.000 1.315 104 L HN 0.247 nan 8.230 nan 0.000 0.445 105 Y N 0.901 121.145 120.300 -0.094 0.000 2.317 105 Y HA 0.340 4.890 4.550 0.000 0.000 0.325 105 Y C -0.306 175.527 175.900 -0.112 0.000 1.066 105 Y CA -0.424 57.627 58.100 -0.081 0.000 1.203 105 Y CB 1.639 40.072 38.460 -0.045 0.000 1.127 105 Y HN 0.307 nan 8.280 nan 0.000 0.451 106 L N 4.917 126.130 121.223 -0.016 0.000 2.367 106 L HA 0.562 4.903 4.340 0.000 0.000 0.275 106 L C -0.545 176.283 176.870 -0.069 0.000 1.129 106 L CA -0.606 54.159 54.840 -0.124 0.000 0.839 106 L CB 0.857 42.752 42.059 -0.274 0.000 1.133 106 L HN 0.528 nan 8.230 nan 0.000 0.453 107 V N 5.247 125.119 119.914 -0.070 0.000 2.384 107 V HA 0.478 4.598 4.120 0.000 0.000 0.287 107 V C 0.278 176.322 176.094 -0.083 0.000 1.020 107 V CA -0.086 62.185 62.300 -0.047 0.000 0.850 107 V CB 1.776 33.586 31.823 -0.021 0.000 0.987 107 V HN 0.944 nan 8.190 nan 0.000 0.436 108 T N 3.541 118.035 114.554 -0.101 0.000 2.862 108 T HA 0.384 4.734 4.350 0.000 0.000 0.276 108 T C 1.036 175.660 174.700 -0.126 0.000 0.974 108 T CA -0.095 61.912 62.100 -0.154 0.000 0.966 108 T CB 0.881 69.588 68.868 -0.268 0.000 1.072 108 T HN 0.936 nan 8.240 nan 0.000 0.538 109 R N -0.429 119.945 120.500 -0.210 0.000 2.346 109 R HA 0.061 4.402 4.340 0.000 0.000 0.199 109 R C 0.630 176.771 176.300 -0.265 0.000 1.015 109 R CA 0.687 56.649 56.100 -0.229 0.000 1.058 109 R CB -0.414 29.744 30.300 -0.237 0.000 0.921 109 R HN 0.667 nan 8.270 nan 0.000 0.475 110 H N 0.297 119.370 119.070 0.006 0.000 2.986 110 H HA 0.354 4.910 4.556 0.000 0.000 0.267 110 H C 0.141 175.492 175.328 0.039 0.000 1.072 110 H CA 0.080 56.148 56.048 0.033 0.000 1.202 110 H CB 1.294 31.095 29.762 0.064 0.000 1.535 110 H HN 0.334 nan 8.280 nan 0.000 0.522 111 A N 1.819 124.698 122.820 0.099 0.000 2.102 111 A HA -0.107 4.213 4.320 0.000 0.000 0.249 111 A C -1.309 176.335 177.584 0.100 0.000 1.348 111 A CA 0.454 52.533 52.037 0.070 0.000 0.694 111 A CB -1.554 17.488 19.000 0.070 0.000 1.175 111 A HN 0.307 nan 8.150 nan 0.000 0.287 112 D N 0.679 121.129 120.400 0.083 0.000 2.890 112 D HA 0.477 5.117 4.640 0.000 0.000 0.233 112 D C -0.476 175.863 176.300 0.065 0.000 1.306 112 D CA -0.190 53.878 54.000 0.113 0.000 0.929 112 D CB 2.082 43.022 40.800 0.233 0.000 1.512 112 D HN 0.604 nan 8.370 nan 0.000 0.568 113 V N 3.291 123.234 119.914 0.048 0.000 2.318 113 V HA 0.392 4.512 4.120 0.000 0.000 0.271 113 V C 0.662 176.814 176.094 0.098 0.000 1.030 113 V CA -0.766 61.556 62.300 0.037 0.000 0.844 113 V CB 0.572 32.370 31.823 -0.041 0.000 1.015 113 V HN 0.419 nan 8.190 nan 0.000 0.460 114 I N 2.606 123.247 120.570 0.118 0.000 2.412 114 I HA 0.660 4.830 4.170 0.000 0.000 0.296 114 I C -2.759 173.449 176.117 0.152 0.000 0.987 114 I CA -2.828 58.555 61.300 0.139 0.000 1.180 114 I CB 2.111 40.179 38.000 0.114 0.000 1.340 114 I HN 0.303 nan 8.210 nan 0.000 0.455 115 P HA 0.156 nan 4.420 nan 0.000 0.266 115 P C -0.781 176.459 177.300 -0.099 0.000 1.215 115 P CA 0.020 63.105 63.100 -0.025 0.000 0.763 115 P CB 0.960 32.671 31.700 0.019 0.000 0.806 116 V N 5.051 124.850 119.914 -0.193 0.000 2.407 116 V HA 0.368 4.488 4.120 0.000 0.000 0.291 116 V C 0.260 176.260 176.094 -0.157 0.000 1.018 116 V CA -0.765 61.448 62.300 -0.145 0.000 0.842 116 V CB 1.667 33.390 31.823 -0.168 0.000 0.996 116 V HN 0.357 nan 8.190 nan 0.000 0.426 117 R N 4.477 124.922 120.500 -0.092 0.000 2.248 117 R HA 0.330 4.671 4.340 0.000 0.000 0.328 117 R C 0.113 176.397 176.300 -0.026 0.000 1.067 117 R CA -0.259 55.797 56.100 -0.074 0.000 0.924 117 R CB 0.197 30.469 30.300 -0.046 0.000 1.013 117 R HN 0.720 nan 8.270 nan 0.000 0.454 118 R N 2.837 123.325 120.500 -0.020 0.000 2.538 118 R HA -0.034 4.306 4.340 0.000 0.000 0.282 118 R C 0.033 176.369 176.300 0.061 0.000 1.009 118 R CA 0.428 56.565 56.100 0.063 0.000 1.063 118 R CB 0.471 30.816 30.300 0.075 0.000 0.945 118 R HN 0.601 nan 8.270 nan 0.000 0.414 119 R N 1.731 122.287 120.500 0.093 0.000 2.590 119 R HA 0.331 4.671 4.340 0.000 0.000 0.410 119 R C -0.632 175.695 176.300 0.045 0.000 1.010 119 R CA 0.501 56.634 56.100 0.055 0.000 1.155 119 R CB 1.169 31.499 30.300 0.051 0.000 1.455 119 R HN 0.865 nan 8.270 nan 0.000 0.567 120 G N -1.217 107.616 108.800 0.055 0.000 2.360 120 G HA2 -0.022 3.938 3.960 0.000 0.000 0.276 120 G HA3 -0.022 3.938 3.960 0.000 0.000 0.276 120 G C -0.794 174.094 174.900 -0.020 0.000 1.256 120 G CA -0.221 44.881 45.100 0.004 0.000 0.890 120 G HN -0.007 nan 8.290 nan 0.000 0.486 121 D N -0.101 120.230 120.400 -0.115 0.000 2.240 121 D HA 0.121 4.761 4.640 0.000 0.000 0.206 121 D C 2.040 177.984 176.300 -0.594 0.000 0.963 121 D CA 1.775 55.655 54.000 -0.199 0.000 0.863 121 D CB 0.237 40.939 40.800 -0.163 0.000 0.973 121 D HN 0.446 nan 8.370 nan 0.000 0.501 122 S N -0.962 114.345 115.700 -0.655 0.000 2.902 122 S HA 0.455 4.925 4.470 0.000 0.000 0.250 122 S C 0.257 174.555 174.600 -0.504 0.000 1.046 122 S CA -0.738 56.815 58.200 -1.079 0.000 1.069 122 S CB 1.119 63.980 63.200 -0.566 0.000 0.967 122 S HN -0.138 nan 8.310 nan 0.000 0.530 123 R N 0.644 121.044 120.500 -0.167 0.000 2.744 123 R HA 0.788 5.128 4.340 0.000 0.000 0.279 123 R C -0.706 175.787 176.300 0.322 0.000 0.977 123 R CA 0.079 56.245 56.100 0.109 0.000 0.906 123 R CB 2.027 32.347 30.300 0.033 0.000 1.197 123 R HN 0.382 nan 8.270 nan 0.000 0.463 124 G N 1.202 110.153 108.800 0.251 0.000 2.152 124 G HA2 0.235 4.195 3.960 0.000 0.000 0.290 124 G HA3 0.235 4.195 3.960 0.000 0.000 0.290 124 G C -1.241 173.710 174.900 0.086 0.000 1.307 124 G CA -0.573 44.629 45.100 0.171 0.000 1.289 124 G HN 0.541 nan 8.290 nan 0.000 0.612 125 S N 0.970 116.701 115.700 0.052 0.000 2.579 125 S HA 0.526 4.997 4.470 0.000 0.000 0.275 125 S C 0.455 175.062 174.600 0.011 0.000 1.345 125 S CA -0.329 57.891 58.200 0.034 0.000 1.031 125 S CB 1.186 64.400 63.200 0.024 0.000 0.892 125 S HN 0.465 nan 8.310 nan 0.000 0.529 126 L N 1.426 122.658 121.223 0.014 0.000 2.431 126 L HA 0.420 4.760 4.340 0.000 0.000 0.260 126 L C 1.299 178.173 176.870 0.005 0.000 1.098 126 L CA 0.042 54.885 54.840 0.004 0.000 0.800 126 L CB 0.269 42.340 42.059 0.020 0.000 1.210 126 L HN 0.638 nan 8.230 nan 0.000 0.465 127 L N -0.590 120.635 121.223 0.005 0.000 2.262 127 L HA 0.139 4.479 4.340 0.000 0.000 0.197 127 L C 0.591 177.470 176.870 0.014 0.000 1.073 127 L CA 0.404 55.248 54.840 0.007 0.000 0.800 127 L CB -0.153 41.911 42.059 0.007 0.000 0.987 127 L HN 0.702 nan 8.230 nan 0.000 0.470 128 S N 0.730 116.442 115.700 0.021 0.000 2.404 128 S HA 0.444 4.914 4.470 0.000 0.000 0.309 128 S C -2.488 172.129 174.600 0.029 0.000 1.076 128 S CA -1.428 56.783 58.200 0.019 0.000 1.095 128 S CB 0.592 63.802 63.200 0.018 0.000 0.972 128 S HN -0.066 nan 8.310 nan 0.000 0.484 129 P HA 0.351 nan 4.420 nan 0.000 0.271 129 P C -0.356 176.966 177.300 0.037 0.000 1.218 129 P CA -0.426 62.696 63.100 0.037 0.000 0.780 129 P CB 0.539 32.256 31.700 0.027 0.000 0.901 130 R N 2.364 122.909 120.500 0.077 0.000 2.836 130 R HA 0.579 4.919 4.340 0.000 0.000 0.269 130 R C -2.862 173.507 176.300 0.115 0.000 1.010 130 R CA -2.329 53.824 56.100 0.088 0.000 0.930 130 R CB 0.167 30.614 30.300 0.244 0.000 1.218 130 R HN 0.274 nan 8.270 nan 0.000 0.473 131 P HA 0.097 nan 4.420 nan 0.000 0.277 131 P C 0.960 178.347 177.300 0.146 0.000 1.240 131 P CA -0.420 62.744 63.100 0.107 0.000 0.798 131 P CB 0.844 32.595 31.700 0.084 0.000 0.979 132 V N 1.618 121.599 119.914 0.111 0.000 2.660 132 V HA -0.233 3.887 4.120 0.000 0.000 0.257 132 V C 2.390 178.557 176.094 0.121 0.000 1.088 132 V CA 2.397 64.763 62.300 0.109 0.000 1.106 132 V CB -1.460 30.410 31.823 0.078 0.000 0.686 132 V HN 0.594 nan 8.190 nan 0.000 0.481 133 S N -1.218 114.558 115.700 0.127 0.000 2.447 133 S HA -0.179 4.291 4.470 0.000 0.000 0.233 133 S C 1.748 176.469 174.600 0.202 0.000 1.006 133 S CA 1.148 59.431 58.200 0.137 0.000 0.957 133 S CB -0.393 62.877 63.200 0.118 0.000 0.773 133 S HN 0.738 nan 8.310 nan 0.000 0.507 134 Y N 1.336 121.685 120.300 0.081 0.000 2.561 134 Y HA 0.213 4.763 4.550 0.000 0.000 0.291 134 Y C 0.842 176.804 175.900 0.103 0.000 1.141 134 Y CA 0.366 58.523 58.100 0.094 0.000 1.303 134 Y CB 0.051 38.551 38.460 0.067 0.000 1.015 134 Y HN 0.088 nan 8.280 nan 0.000 0.547 135 L N 0.326 121.530 121.223 -0.032 0.000 2.857 135 L HA 0.241 4.582 4.340 0.000 0.000 0.249 135 L C 0.074 176.986 176.870 0.071 0.000 1.172 135 L CA -0.207 54.593 54.840 -0.066 0.000 0.980 135 L CB -0.609 41.482 42.059 0.053 0.000 1.299 135 L HN -0.165 nan 8.230 nan 0.000 0.535 136 K N 0.652 121.092 120.400 0.067 0.000 2.379 136 K HA 0.472 4.792 4.320 0.000 0.000 0.284 136 K C 1.228 177.866 176.600 0.063 0.000 1.044 136 K CA 0.903 57.239 56.287 0.082 0.000 0.974 136 K CB 0.185 32.737 32.500 0.087 0.000 0.962 136 K HN 0.297 nan 8.250 nan 0.000 0.474 137 G N 1.810 110.668 108.800 0.097 0.000 2.157 137 G HA2 -0.239 3.721 3.960 0.000 0.000 0.248 137 G HA3 -0.239 3.721 3.960 0.000 0.000 0.248 137 G C 0.535 175.494 174.900 0.098 0.000 0.979 137 G CA 0.393 45.556 45.100 0.105 0.000 0.650 137 G HN 0.517 nan 8.290 nan 0.000 0.529 138 S N -0.291 115.492 115.700 0.139 0.000 2.578 138 S HA 0.450 4.920 4.470 0.000 0.000 0.231 138 S C 0.903 175.728 174.600 0.376 0.000 0.994 138 S CA 0.606 58.920 58.200 0.189 0.000 0.956 138 S CB 0.751 64.008 63.200 0.095 0.000 0.870 138 S HN 0.733 nan 8.310 nan 0.000 0.494 139 S N 0.990 116.837 115.700 0.245 0.000 2.549 139 S HA 0.438 4.908 4.470 0.000 0.000 0.283 139 S C 1.319 176.012 174.600 0.155 0.000 1.320 139 S CA 0.939 59.172 58.200 0.054 0.000 1.058 139 S CB 0.347 63.569 63.200 0.038 0.000 0.882 139 S HN 0.785 nan 8.310 nan 0.000 0.498 140 G N 2.957 111.825 108.800 0.113 0.000 2.175 140 G HA2 -0.157 3.803 3.960 0.000 0.000 0.244 140 G HA3 -0.157 3.803 3.960 0.000 0.000 0.244 140 G C 0.470 175.493 174.900 0.204 0.000 0.982 140 G CA -0.011 45.192 45.100 0.173 0.000 0.641 140 G HN 1.192 nan 8.290 nan 0.000 0.527 141 G N 0.335 109.288 108.800 0.254 0.000 2.599 141 G HA2 0.639 4.599 3.960 0.000 0.000 0.264 141 G HA3 0.639 4.599 3.960 0.000 0.000 0.264 141 G C -2.120 172.880 174.900 0.167 0.000 1.200 141 G CA -0.365 44.850 45.100 0.191 0.000 0.896 141 G HN 0.337 nan 8.290 nan 0.000 0.536 142 P HA 0.422 nan 4.420 nan 0.000 0.290 142 P C -1.260 176.042 177.300 0.003 0.000 1.283 142 P CA -0.794 62.343 63.100 0.062 0.000 0.869 142 P CB 2.280 34.013 31.700 0.055 0.000 1.100 143 L N 3.006 124.201 121.223 -0.046 0.000 2.276 143 L HA 0.331 4.671 4.340 0.000 0.000 0.286 143 L C -0.236 176.592 176.870 -0.070 0.000 1.024 143 L CA -0.355 54.401 54.840 -0.140 0.000 0.826 143 L CB 0.533 42.360 42.059 -0.386 0.000 1.211 143 L HN 0.230 nan 8.230 nan 0.000 0.422 144 L N 3.850 125.074 121.223 0.001 0.000 2.282 144 L HA 0.474 4.814 4.340 0.000 0.000 0.288 144 L C 0.434 177.373 176.870 0.116 0.000 1.033 144 L CA -0.322 54.562 54.840 0.074 0.000 0.807 144 L CB 1.099 43.221 42.059 0.106 0.000 1.209 144 L HN 0.762 nan 8.230 nan 0.000 0.423 145 C N 2.799 122.156 119.300 0.094 0.000 2.553 145 C HA 0.447 4.907 4.460 0.000 0.000 0.345 145 C C -0.943 174.171 174.990 0.205 0.000 1.369 145 C CA -1.056 58.011 59.018 0.080 0.000 2.447 145 C CB 0.398 28.163 27.740 0.041 0.000 2.358 145 C HN 0.782 nan 8.230 nan 0.000 0.676 146 P HA -0.073 nan 4.420 nan 0.000 0.218 146 P C 1.699 179.093 177.300 0.157 0.000 1.148 146 P CA 2.090 65.338 63.100 0.246 0.000 0.822 146 P CB -0.116 31.697 31.700 0.189 0.000 0.784 147 S N -1.620 114.164 115.700 0.139 0.000 2.474 147 S HA 0.104 4.574 4.470 0.000 0.000 0.235 147 S C 1.690 176.505 174.600 0.359 0.000 0.997 147 S CA 1.055 59.367 58.200 0.186 0.000 0.949 147 S CB -1.009 62.186 63.200 -0.008 0.000 0.766 147 S HN 0.362 nan 8.310 nan 0.000 0.517 148 G N 1.065 110.031 108.800 0.278 0.000 2.131 148 G HA2 -0.193 3.767 3.960 0.000 0.000 0.223 148 G HA3 -0.193 3.767 3.960 0.000 0.000 0.223 148 G C -0.411 174.543 174.900 0.090 0.000 0.990 148 G CA -0.283 44.906 45.100 0.148 0.000 0.671 148 G HN 0.593 nan 8.290 nan 0.000 0.521 149 H N 0.227 119.318 119.070 0.035 0.000 2.457 149 H HA 0.715 5.271 4.556 0.000 0.000 0.335 149 H C 0.627 175.974 175.328 0.031 0.000 1.115 149 H CA 0.010 56.077 56.048 0.032 0.000 1.219 149 H CB 1.609 31.389 29.762 0.030 0.000 1.471 149 H HN 0.554 nan 8.280 nan 0.000 0.491 150 A N 2.188 125.084 122.820 0.127 0.000 2.492 150 A HA 0.276 4.596 4.320 0.000 0.000 0.254 150 A C 1.306 178.938 177.584 0.079 0.000 1.091 150 A CA 0.155 52.242 52.037 0.084 0.000 0.768 150 A CB -0.147 18.897 19.000 0.073 0.000 1.028 150 A HN 0.792 nan 8.150 nan 0.000 0.498 151 V N 1.049 120.992 119.914 0.049 0.000 3.565 151 V HA 0.625 4.746 4.120 0.000 0.000 0.260 151 V C 0.700 176.867 176.094 0.121 0.000 1.231 151 V CA 1.009 63.347 62.300 0.064 0.000 1.100 151 V CB -0.576 31.263 31.823 0.027 0.000 0.807 151 V HN 1.767 nan 8.190 nan 0.000 0.454 152 G N -0.041 108.808 108.800 0.081 0.000 2.322 152 G HA2 0.450 4.410 3.960 0.000 0.000 0.295 152 G HA3 0.450 4.410 3.960 0.000 0.000 0.295 152 G C -1.902 173.068 174.900 0.116 0.000 1.369 152 G CA -0.622 44.583 45.100 0.174 0.000 0.821 152 G HN 0.108 nan 8.290 nan 0.000 0.536 153 I N 1.051 121.710 120.570 0.149 0.000 2.378 153 I HA 0.354 4.524 4.170 0.000 0.000 0.291 153 I C -0.296 175.959 176.117 0.230 0.000 0.992 153 I CA -0.716 60.667 61.300 0.139 0.000 1.154 153 I CB 1.289 39.324 38.000 0.058 0.000 1.315 153 I HN 0.480 nan 8.210 nan 0.000 0.448 154 F N 7.257 127.257 119.950 0.083 0.000 2.543 154 F HA 0.190 4.717 4.527 0.000 0.000 0.375 154 F C 1.196 177.061 175.800 0.107 0.000 1.075 154 F CA 0.273 58.331 58.000 0.098 0.000 1.225 154 F CB 0.541 39.563 39.000 0.036 0.000 1.099 154 F HN 0.487 nan 8.300 nan 0.000 0.561 155 R N 3.563 123.807 120.500 -0.426 0.000 2.167 155 R HA 0.569 4.909 4.340 0.000 0.000 0.201 155 R C -0.397 175.522 176.300 -0.634 0.000 1.024 155 R CA 0.489 56.343 56.100 -0.411 0.000 1.053 155 R CB 0.298 30.520 30.300 -0.129 0.000 0.987 155 R HN 0.676 nan 8.270 nan 0.000 0.493 156 A N 0.027 122.339 122.820 -0.847 0.000 2.550 156 A HA 0.580 4.900 4.320 0.000 0.000 0.295 156 A C -1.703 175.889 177.584 0.014 0.000 1.001 156 A CA -0.529 51.225 52.037 -0.472 0.000 0.660 156 A CB 0.376 19.256 19.000 -0.200 0.000 1.308 156 A HN 0.157 nan 8.150 nan 0.000 0.426 157 A N 0.100 123.058 122.820 0.230 0.000 2.388 157 A HA 0.580 4.900 4.320 0.000 0.000 0.257 157 A C -0.112 177.563 177.584 0.151 0.000 1.095 157 A CA -0.147 52.066 52.037 0.294 0.000 0.791 157 A CB 0.346 19.493 19.000 0.245 0.000 1.029 157 A HN 1.647 nan 8.150 nan 0.000 0.489 158 V N 3.102 123.102 119.914 0.144 0.000 2.288 158 V HA 0.268 4.388 4.120 0.000 0.000 0.266 158 V C 0.116 176.256 176.094 0.077 0.000 1.048 158 V CA -0.300 62.054 62.300 0.091 0.000 0.842 158 V CB -0.331 31.546 31.823 0.091 0.000 1.064 158 V HN 1.074 nan 8.190 nan 0.000 0.472 159 C N 2.719 122.055 119.300 0.061 0.000 2.493 159 C HA 0.913 5.373 4.460 0.000 0.000 0.326 159 C C 0.480 175.493 174.990 0.038 0.000 1.200 159 C CA -0.632 58.418 59.018 0.054 0.000 1.739 159 C CB 0.944 28.719 27.740 0.058 0.000 2.300 159 C HN 0.755 nan 8.230 nan 0.000 0.500 160 T N -0.290 114.285 114.554 0.035 0.000 2.821 160 T HA 0.471 4.821 4.350 0.000 0.000 0.307 160 T C 0.049 174.763 174.700 0.024 0.000 1.034 160 T CA -0.430 61.686 62.100 0.026 0.000 0.953 160 T CB 0.664 69.547 68.868 0.024 0.000 0.968 160 T HN 1.270 nan 8.240 nan 0.000 0.462 161 R N 2.263 122.775 120.500 0.020 0.000 2.747 161 R HA -0.144 4.196 4.340 0.000 0.000 0.236 161 R C 0.991 177.304 176.300 0.021 0.000 0.819 161 R CA 1.674 57.785 56.100 0.018 0.000 0.575 161 R CB -1.680 28.628 30.300 0.014 0.000 1.219 161 R HN 1.598 nan 8.270 nan 0.000 0.518 162 G N -1.160 107.656 108.800 0.027 0.000 2.483 162 G HA2 -0.154 3.806 3.960 0.000 0.000 0.196 162 G HA3 -0.154 3.806 3.960 0.000 0.000 0.196 162 G C -0.029 174.895 174.900 0.040 0.000 2.335 162 G CA 0.026 45.144 45.100 0.030 0.000 1.576 162 G HN 1.325 nan 8.290 nan 0.000 0.499 163 V N 0.335 120.273 119.914 0.040 0.000 2.837 163 V HA 0.902 5.022 4.120 0.000 0.000 0.310 163 V C 0.586 176.715 176.094 0.058 0.000 1.059 163 V CA -0.058 62.272 62.300 0.050 0.000 1.004 163 V CB 1.370 33.218 31.823 0.043 0.000 1.045 163 V HN 2.083 nan 8.190 nan 0.000 0.465 164 A N 3.172 126.037 122.820 0.075 0.000 2.320 164 A HA 0.576 4.896 4.320 0.000 0.000 0.287 164 A C 0.791 178.417 177.584 0.071 0.000 1.181 164 A CA -0.063 52.024 52.037 0.084 0.000 0.831 164 A CB 0.450 19.516 19.000 0.110 0.000 1.102 164 A HN 1.129 nan 8.150 nan 0.000 0.513 165 K N 2.200 122.639 120.400 0.065 0.000 2.306 165 K HA 0.608 4.928 4.320 0.000 0.000 0.200 165 K C 0.651 177.286 176.600 0.058 0.000 1.083 165 K CA 0.770 57.089 56.287 0.053 0.000 0.959 165 K CB 0.287 32.813 32.500 0.043 0.000 0.994 165 K HN 0.668 nan 8.250 nan 0.000 0.492 166 A N 1.054 123.919 122.820 0.075 0.000 2.475 166 A HA 0.703 5.023 4.320 0.000 0.000 0.281 166 A C -1.147 176.521 177.584 0.139 0.000 1.263 166 A CA -0.406 51.685 52.037 0.090 0.000 0.776 166 A CB 1.577 20.627 19.000 0.084 0.000 1.347 166 A HN 0.258 nan 8.150 nan 0.000 0.443 167 V N -1.681 118.344 119.914 0.185 0.000 2.876 167 V HA 0.758 4.878 4.120 0.000 0.000 0.312 167 V C -1.141 175.163 176.094 0.348 0.000 1.085 167 V CA -0.591 61.902 62.300 0.321 0.000 0.945 167 V CB 1.640 33.649 31.823 0.310 0.000 1.017 167 V HN 0.940 nan 8.190 nan 0.000 0.428 168 D N 2.596 123.198 120.400 0.337 0.000 2.278 168 D HA 0.727 5.367 4.640 0.000 0.000 0.245 168 D C -0.823 175.668 176.300 0.319 0.000 1.052 168 D CA -0.406 53.724 54.000 0.216 0.000 0.834 168 D CB 1.578 42.419 40.800 0.069 0.000 1.194 168 D HN 0.697 nan 8.370 nan 0.000 0.481 169 F N 2.013 121.997 119.950 0.057 0.000 2.588 169 F HA 0.546 5.073 4.527 0.000 0.000 0.314 169 F C -1.283 174.507 175.800 -0.017 0.000 1.069 169 F CA -1.611 56.416 58.000 0.044 0.000 0.931 169 F CB 0.757 39.816 39.000 0.098 0.000 1.260 169 F HN 0.120 nan 8.300 nan 0.000 0.465 170 V N 4.677 124.640 119.914 0.081 0.000 2.408 170 V HA 0.484 4.604 4.120 0.000 0.000 0.267 170 V C -2.264 173.828 176.094 -0.003 0.000 1.047 170 V CA -2.164 60.092 62.300 -0.073 0.000 0.937 170 V CB 0.721 32.475 31.823 -0.115 0.000 0.999 170 V HN 0.745 nan 8.190 nan 0.000 0.472 171 P HA 0.080 nan 4.420 nan 0.000 0.275 171 P C 1.006 178.282 177.300 -0.040 0.000 1.227 171 P CA 0.174 63.278 63.100 0.006 0.000 0.781 171 P CB 1.921 33.550 31.700 -0.119 0.000 0.906 172 V N 3.414 123.337 119.914 0.015 0.000 2.277 172 V HA -0.306 3.814 4.120 0.000 0.000 0.253 172 V C 2.413 178.460 176.094 -0.079 0.000 1.067 172 V CA 2.329 64.601 62.300 -0.047 0.000 1.047 172 V CB -0.868 30.965 31.823 0.017 0.000 0.649 172 V HN 0.604 nan 8.190 nan 0.000 0.447 173 E N -0.114 120.059 120.200 -0.045 0.000 2.070 173 E HA -0.234 4.116 4.350 0.000 0.000 0.197 173 E C 2.257 178.805 176.600 -0.086 0.000 1.004 173 E CA 1.872 58.242 56.400 -0.050 0.000 0.805 173 E CB -0.818 28.859 29.700 -0.038 0.000 0.744 173 E HN 0.668 nan 8.360 nan 0.000 0.451 174 S N 1.147 116.775 115.700 -0.119 0.000 2.399 174 S HA -0.072 4.399 4.470 0.000 0.000 0.231 174 S C 2.079 176.553 174.600 -0.210 0.000 1.022 174 S CA 1.228 59.340 58.200 -0.147 0.000 0.983 174 S CB -0.229 62.873 63.200 -0.163 0.000 0.803 174 S HN 0.260 nan 8.310 nan 0.000 0.480 175 M N 1.141 120.557 119.600 -0.306 0.000 2.175 175 M HA -0.056 4.424 4.480 0.000 0.000 0.264 175 M C 2.063 178.239 176.300 -0.207 0.000 1.063 175 M CA 1.077 56.073 55.300 -0.507 0.000 1.119 175 M CB -0.501 31.631 32.600 -0.779 0.000 1.377 175 M HN 0.237 nan 8.290 nan 0.000 0.415 176 E N 0.330 120.463 120.200 -0.111 0.000 2.072 176 E HA -0.123 4.227 4.350 0.000 0.000 0.191 176 E C 2.059 178.648 176.600 -0.017 0.000 0.985 176 E CA 1.956 58.338 56.400 -0.029 0.000 0.801 176 E CB -0.560 29.131 29.700 -0.015 0.000 0.750 176 E HN 0.561 nan 8.360 nan 0.000 0.452 177 T N 0.741 115.273 114.554 -0.037 0.000 2.915 177 T HA -0.113 4.237 4.350 0.000 0.000 0.269 177 T C 2.181 176.884 174.700 0.005 0.000 1.071 177 T CA 1.710 63.800 62.100 -0.016 0.000 1.132 177 T CB -0.590 68.259 68.868 -0.030 0.000 0.878 177 T HN 0.303 nan 8.240 nan 0.000 0.479 178 T N 0.800 115.348 114.554 -0.011 0.000 2.915 178 T HA 0.091 4.441 4.350 0.000 0.000 0.269 178 T C 1.916 176.712 174.700 0.160 0.000 1.071 178 T CA 0.550 62.682 62.100 0.054 0.000 1.132 178 T CB -0.609 68.270 68.868 0.019 0.000 0.878 178 T HN 0.251 nan 8.240 nan 0.000 0.479 179 M N 1.180 120.841 119.600 0.102 0.000 2.630 179 M HA 0.125 4.605 4.480 0.000 0.000 0.254 179 M C 1.013 177.421 176.300 0.180 0.000 1.092 179 M CA 0.633 56.008 55.300 0.124 0.000 1.087 179 M CB -0.074 32.509 32.600 -0.027 0.000 1.453 179 M HN 0.452 nan 8.290 nan 0.000 0.509 180 R N 0.000 120.569 120.500 0.116 0.000 2.786 180 R HA 0.000 4.340 4.340 0.000 0.000 0.208 180 R CA 0.000 56.152 56.100 0.086 0.000 0.921 180 R CB 0.000 30.333 30.300 0.054 0.000 0.687 180 R HN 0.000 nan 8.270 nan 0.000 0.535