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 1j01_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATTLKEAADG AGRDFGFALD PNRLSEAQYK AIADSEFNLV VAENAMKWDA DATA SEQUENCE TEPSQNSFSF GAGDRVASYA ADTGKELYGH TLVWHSQLPD WAKNLNGSAF DATA SEQUENCE ESAMVNHVTK VADHFEGKVA SWDVVNEAFA DGGGRRQDSA FQQKLGNGYI DATA SEQUENCE ETAFRAARAA DPTAKLcIND YNVEGINAKS NSLYDLVKDF KARGVPLDcV DATA SEQUENCE GFQSHLIVGQ VPGDFRQNLQ RFADLGVDVR ITELDIRMRT PSDATKLATQ DATA SEQUENCE AADYKKVVQA cMQVTRcQGV TVWGITDKYS WVPDVFPGEG AALVWDASYA DATA SEQUENCE KKPAYAAVME AF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.585 177.584 0.002 0.000 1.274 1 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 1 A CB 0.000 18.977 19.000 -0.039 0.000 0.831 2 T N -1.763 112.799 114.554 0.013 0.000 3.001 2 T HA 0.431 4.781 4.350 0.000 0.000 0.251 2 T C 0.751 175.504 174.700 0.089 0.000 1.040 2 T CA 1.094 63.221 62.100 0.045 0.000 0.985 2 T CB -0.154 68.733 68.868 0.031 0.000 1.011 2 T HN 1.907 nan 8.240 nan 0.000 0.509 3 T N -0.880 113.707 114.554 0.054 0.000 2.903 3 T HA 0.617 4.967 4.350 0.000 0.000 0.299 3 T C 0.831 175.499 174.700 -0.053 0.000 1.093 3 T CA -0.995 61.152 62.100 0.079 0.000 1.002 3 T CB 1.493 70.392 68.868 0.052 0.000 1.127 3 T HN -0.001 nan 8.240 nan 0.000 0.488 4 L N 0.786 121.935 121.223 -0.123 0.000 2.275 4 L HA 0.017 4.357 4.340 0.000 0.000 0.215 4 L C 2.833 179.537 176.870 -0.277 0.000 1.119 4 L CA 1.163 55.792 54.840 -0.352 0.000 0.790 4 L CB -0.505 41.219 42.059 -0.559 0.000 0.919 4 L HN 0.817 nan 8.230 nan 0.000 0.443 5 K N 0.996 121.331 120.400 -0.108 0.000 2.002 5 K HA -0.227 4.093 4.320 0.000 0.000 0.209 5 K C 2.121 178.655 176.600 -0.110 0.000 1.048 5 K CA 1.824 58.081 56.287 -0.050 0.000 0.930 5 K CB -0.089 32.417 32.500 0.009 0.000 0.714 5 K HN 0.378 nan 8.250 nan 0.000 0.438 6 E N 0.495 120.640 120.200 -0.093 0.000 2.208 6 E HA -0.139 4.212 4.350 0.000 0.000 0.193 6 E C 1.704 178.220 176.600 -0.140 0.000 0.988 6 E CA 1.005 57.350 56.400 -0.090 0.000 0.828 6 E CB -0.088 29.581 29.700 -0.051 0.000 0.763 6 E HN 0.370 nan 8.360 nan 0.000 0.478 7 A N 1.982 124.686 122.820 -0.193 0.000 1.873 7 A HA 0.047 4.367 4.320 0.000 0.000 0.215 7 A C 2.531 179.874 177.584 -0.403 0.000 1.186 7 A CA 2.034 53.939 52.037 -0.219 0.000 0.616 7 A CB -0.795 18.088 19.000 -0.194 0.000 0.823 7 A HN 0.420 nan 8.150 nan 0.000 0.442 8 A N -0.201 122.179 122.820 -0.734 0.000 1.930 8 A HA -0.148 4.172 4.320 0.000 0.000 0.217 8 A C 1.770 179.114 177.584 -0.400 0.000 1.175 8 A CA 1.825 53.244 52.037 -1.030 0.000 0.627 8 A CB -0.569 17.834 19.000 -0.995 0.000 0.815 8 A HN 0.451 nan 8.150 nan 0.000 0.443 9 D N -0.099 120.157 120.400 -0.240 0.000 2.104 9 D HA -0.111 4.529 4.640 0.000 0.000 0.194 9 D C 2.075 178.319 176.300 -0.093 0.000 0.994 9 D CA 1.622 55.551 54.000 -0.118 0.000 0.830 9 D CB -0.734 40.020 40.800 -0.076 0.000 0.959 9 D HN 0.430 nan 8.370 nan 0.000 0.452 10 G N 0.340 109.079 108.800 -0.101 0.000 2.448 10 G HA2 -0.109 3.851 3.960 0.000 0.000 0.219 10 G HA3 -0.109 3.851 3.960 0.000 0.000 0.219 10 G C 1.390 176.267 174.900 -0.040 0.000 1.127 10 G CA 0.836 45.901 45.100 -0.059 0.000 0.766 10 G HN 0.382 nan 8.290 nan 0.000 0.552 11 A N -0.111 122.676 122.820 -0.055 0.000 2.278 11 A HA 0.493 4.813 4.320 0.000 0.000 0.212 11 A C 1.890 179.483 177.584 0.014 0.000 1.213 11 A CA 1.053 53.096 52.037 0.010 0.000 0.840 11 A CB -0.510 18.550 19.000 0.100 0.000 0.866 11 A HN 1.484 nan 8.150 nan 0.000 0.489 12 G N -0.319 108.473 108.800 -0.013 0.000 2.249 12 G HA2 -0.269 3.691 3.960 0.000 0.000 0.273 12 G HA3 -0.269 3.691 3.960 0.000 0.000 0.273 12 G C 0.209 175.121 174.900 0.021 0.000 1.036 12 G CA 0.780 45.882 45.100 0.004 0.000 0.824 12 G HN 0.694 nan 8.290 nan 0.000 0.504 13 R N -0.922 119.580 120.500 0.003 0.000 2.905 13 R HA 0.547 4.888 4.340 0.000 0.000 0.260 13 R C -1.214 175.099 176.300 0.022 0.000 1.086 13 R CA -1.081 55.048 56.100 0.050 0.000 0.978 13 R CB 1.092 31.485 30.300 0.156 0.000 1.215 13 R HN 0.115 nan 8.270 nan 0.000 0.480 14 D N 0.691 121.151 120.400 0.100 0.000 2.163 14 D HA 0.280 4.920 4.640 0.000 0.000 0.248 14 D C -1.215 175.244 176.300 0.264 0.000 1.035 14 D CA 0.028 54.104 54.000 0.126 0.000 0.872 14 D CB 1.516 42.381 40.800 0.108 0.000 1.183 14 D HN 0.165 nan 8.370 nan 0.000 0.445 15 F N 1.323 121.331 119.950 0.098 0.000 2.577 15 F HA 0.512 5.039 4.527 0.000 0.000 0.344 15 F C -0.127 175.914 175.800 0.402 0.000 1.145 15 F CA -0.564 57.580 58.000 0.240 0.000 0.996 15 F CB 1.211 40.278 39.000 0.110 0.000 1.248 15 F HN 0.304 nan 8.300 nan 0.000 0.447 16 G N 4.041 112.807 108.800 -0.057 0.000 2.735 16 G HA2 0.682 4.642 3.960 0.000 0.000 0.301 16 G HA3 0.682 4.642 3.960 0.000 0.000 0.301 16 G C -1.787 173.013 174.900 -0.166 0.000 1.279 16 G CA -0.798 44.301 45.100 -0.001 0.000 1.019 16 G HN 0.683 nan 8.290 nan 0.000 0.497 17 F N -1.895 117.715 119.950 -0.568 0.000 2.626 17 F HA 0.817 5.344 4.527 0.000 0.000 0.311 17 F C -0.157 175.365 175.800 -0.464 0.000 1.088 17 F CA -1.658 55.936 58.000 -0.677 0.000 0.949 17 F CB 1.615 39.760 39.000 -1.425 0.000 1.322 17 F HN 0.703 nan 8.300 nan 0.000 0.461 18 A N 3.127 125.645 122.820 -0.503 0.000 2.309 18 A HA 0.594 4.915 4.320 0.000 0.000 0.290 18 A C -1.163 176.070 177.584 -0.585 0.000 1.206 18 A CA -0.493 51.079 52.037 -0.776 0.000 0.850 18 A CB 0.514 18.678 19.000 -1.392 0.000 1.118 18 A HN 0.883 nan 8.150 nan 0.000 0.523 19 L N 2.343 123.174 121.223 -0.653 0.000 2.309 19 L HA 0.580 4.920 4.340 0.000 0.000 0.282 19 L C -0.622 176.145 176.870 -0.171 0.000 1.036 19 L CA -0.212 54.440 54.840 -0.314 0.000 0.806 19 L CB 1.599 43.380 42.059 -0.463 0.000 1.220 19 L HN 0.629 nan 8.230 nan 0.000 0.429 20 D N 5.765 126.133 120.400 -0.053 0.000 2.441 20 D HA 0.380 5.021 4.640 0.000 0.000 0.231 20 D C -2.047 174.152 176.300 -0.169 0.000 1.073 20 D CA -2.219 51.696 54.000 -0.141 0.000 0.850 20 D CB 2.013 42.683 40.800 -0.217 0.000 1.062 20 D HN 0.316 nan 8.370 nan 0.000 0.524 21 P HA -0.148 nan 4.420 nan 0.000 0.217 21 P C 0.750 177.965 177.300 -0.141 0.000 1.151 21 P CA 1.272 64.309 63.100 -0.105 0.000 0.849 21 P CB 0.193 31.869 31.700 -0.041 0.000 0.787 22 N N -1.063 117.538 118.700 -0.166 0.000 2.289 22 N HA -0.132 4.608 4.740 0.000 0.000 0.184 22 N C 1.516 176.865 175.510 -0.269 0.000 1.016 22 N CA 0.406 53.349 53.050 -0.178 0.000 0.872 22 N CB -0.154 38.231 38.487 -0.170 0.000 0.973 22 N HN 0.040 nan 8.380 nan 0.000 0.433 23 R N 0.855 121.081 120.500 -0.456 0.000 2.276 23 R HA 0.067 4.407 4.340 0.000 0.000 0.203 23 R C 1.747 177.729 176.300 -0.530 0.000 1.017 23 R CA 0.220 55.883 56.100 -0.730 0.000 1.010 23 R CB -0.596 28.761 30.300 -1.573 0.000 0.900 23 R HN 0.378 nan 8.270 nan 0.000 0.469 24 L N 1.248 122.309 121.223 -0.270 0.000 2.353 24 L HA -0.118 4.222 4.340 0.000 0.000 0.220 24 L C 1.960 178.808 176.870 -0.036 0.000 1.133 24 L CA 1.363 56.159 54.840 -0.072 0.000 0.798 24 L CB -0.454 41.566 42.059 -0.066 0.000 0.922 24 L HN 0.178 nan 8.230 nan 0.000 0.445 25 S N -1.687 113.969 115.700 -0.074 0.000 2.603 25 S HA -0.084 4.386 4.470 0.000 0.000 0.220 25 S C 0.752 175.335 174.600 -0.028 0.000 0.967 25 S CA -0.159 58.019 58.200 -0.037 0.000 0.920 25 S CB -0.218 62.957 63.200 -0.041 0.000 0.773 25 S HN 0.435 nan 8.310 nan 0.000 0.529 26 E N 0.989 121.164 120.200 -0.042 0.000 2.046 26 E HA 0.589 4.939 4.350 0.000 0.000 0.279 26 E C 1.124 177.730 176.600 0.010 0.000 0.989 26 E CA -0.101 56.299 56.400 0.000 0.000 0.798 26 E CB 0.853 30.569 29.700 0.027 0.000 1.086 26 E HN 0.286 nan 8.360 nan 0.000 0.399 27 A N 4.267 127.079 122.820 -0.013 0.000 1.881 27 A HA -0.339 3.981 4.320 0.000 0.000 0.219 27 A C 2.037 179.560 177.584 -0.103 0.000 1.215 27 A CA 2.164 54.179 52.037 -0.037 0.000 0.648 27 A CB -0.597 18.385 19.000 -0.031 0.000 0.832 27 A HN 0.710 nan 8.150 nan 0.000 0.455 28 Q N -1.732 117.952 119.800 -0.194 0.000 2.084 28 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 28 Q C 1.844 177.522 176.000 -0.536 0.000 0.978 28 Q CA 2.320 57.882 55.803 -0.402 0.000 0.844 28 Q CB -0.625 27.755 28.738 -0.596 0.000 0.898 28 Q HN 0.766 nan 8.270 nan 0.000 0.426 29 Y N 0.691 120.640 120.300 -0.585 0.000 2.097 29 Y HA -0.260 4.290 4.550 0.000 0.000 0.282 29 Y C 2.220 177.942 175.900 -0.296 0.000 1.152 29 Y CA 2.374 60.234 58.100 -0.400 0.000 1.136 29 Y CB -0.156 38.242 38.460 -0.103 0.000 0.975 29 Y HN 0.109 nan 8.280 nan 0.000 0.498 30 K N 0.133 120.559 120.400 0.044 0.000 2.057 30 K HA -0.190 4.130 4.320 0.000 0.000 0.207 30 K C 2.204 178.758 176.600 -0.077 0.000 1.049 30 K CA 1.165 57.457 56.287 0.009 0.000 0.931 30 K CB -0.413 32.127 32.500 0.066 0.000 0.714 30 K HN 0.415 nan 8.250 nan 0.000 0.440 31 A N 1.311 124.057 122.820 -0.123 0.000 1.908 31 A HA -0.150 4.170 4.320 0.000 0.000 0.218 31 A C 2.064 179.550 177.584 -0.164 0.000 1.181 31 A CA 1.535 53.502 52.037 -0.117 0.000 0.627 31 A CB -0.503 18.420 19.000 -0.128 0.000 0.818 31 A HN 0.349 nan 8.150 nan 0.000 0.445 32 I N -0.575 119.808 120.570 -0.312 0.000 2.233 32 I HA -0.205 3.965 4.170 0.000 0.000 0.243 32 I C 3.009 178.955 176.117 -0.284 0.000 1.093 32 I CA 0.892 61.952 61.300 -0.400 0.000 1.380 32 I CB -0.431 37.114 38.000 -0.759 0.000 1.067 32 I HN 0.343 nan 8.210 nan 0.000 0.413 33 A N 0.796 123.353 122.820 -0.439 0.000 1.892 33 A HA -0.287 4.033 4.320 0.000 0.000 0.218 33 A C 1.938 179.576 177.584 0.090 0.000 1.188 33 A CA 2.419 54.168 52.037 -0.480 0.000 0.631 33 A CB -0.754 17.855 19.000 -0.652 0.000 0.822 33 A HN 0.359 nan 8.150 nan 0.000 0.447 34 D N -0.346 120.125 120.400 0.118 0.000 2.117 34 D HA -0.106 4.534 4.640 0.000 0.000 0.197 34 D C 2.390 178.753 176.300 0.105 0.000 0.987 34 D CA 1.929 56.031 54.000 0.170 0.000 0.829 34 D CB -0.202 40.666 40.800 0.114 0.000 0.961 34 D HN 0.611 nan 8.370 nan 0.000 0.460 35 S N -0.772 114.955 115.700 0.046 0.000 2.497 35 S HA 0.089 4.559 4.470 0.000 0.000 0.218 35 S C 1.380 175.987 174.600 0.012 0.000 1.023 35 S CA -0.042 58.175 58.200 0.028 0.000 0.913 35 S CB 0.338 63.542 63.200 0.007 0.000 0.800 35 S HN 0.025 nan 8.310 nan 0.000 0.505 36 E N 0.420 120.586 120.200 -0.058 0.000 2.481 36 E HA 0.357 4.707 4.350 0.000 0.000 0.198 36 E C -0.902 175.426 176.600 -0.453 0.000 1.027 36 E CA 0.114 56.364 56.400 -0.250 0.000 0.900 36 E CB 0.271 29.761 29.700 -0.349 0.000 0.993 36 E HN 0.553 nan 8.360 nan 0.000 0.482 37 F N 0.840 120.900 119.950 0.184 0.000 2.603 37 F HA 0.240 4.767 4.527 0.000 0.000 0.317 37 F C 0.912 176.816 175.800 0.173 0.000 1.066 37 F CA -1.169 56.969 58.000 0.230 0.000 0.941 37 F CB 0.971 40.112 39.000 0.234 0.000 1.291 37 F HN -0.234 nan 8.300 nan 0.000 0.472 38 N N 0.653 119.559 118.700 0.343 0.000 2.170 38 N HA 0.305 5.045 4.740 0.000 0.000 0.222 38 N C -1.024 174.582 175.510 0.160 0.000 1.218 38 N CA 0.035 53.201 53.050 0.193 0.000 0.889 38 N CB 0.992 39.545 38.487 0.110 0.000 1.083 38 N HN 0.612 nan 8.380 nan 0.000 0.520 39 L N -0.601 120.741 121.223 0.199 0.000 2.466 39 L HA 0.778 5.118 4.340 0.000 0.000 0.258 39 L C -1.759 175.121 176.870 0.016 0.000 0.973 39 L CA -1.064 53.830 54.840 0.090 0.000 0.826 39 L CB 2.259 44.353 42.059 0.059 0.000 1.372 39 L HN -0.137 nan 8.230 nan 0.000 0.409 40 V N 4.368 124.223 119.914 -0.098 0.000 2.888 40 V HA 0.784 4.905 4.120 0.000 0.000 0.309 40 V C -1.822 174.103 176.094 -0.281 0.000 1.114 40 V CA -0.324 61.764 62.300 -0.353 0.000 0.940 40 V CB 2.345 33.999 31.823 -0.282 0.000 1.021 40 V HN 0.627 nan 8.190 nan 0.000 0.426 41 V N 5.848 125.522 119.914 -0.401 0.000 2.876 41 V HA 0.925 5.046 4.120 0.000 0.000 0.312 41 V C 0.203 176.117 176.094 -0.299 0.000 1.085 41 V CA 0.014 62.186 62.300 -0.213 0.000 0.945 41 V CB 2.134 33.937 31.823 -0.034 0.000 1.017 41 V HN 1.591 nan 8.190 nan 0.000 0.428 42 A N 3.532 126.252 122.820 -0.168 0.000 2.396 42 A HA 0.342 4.662 4.320 0.000 0.000 0.279 42 A C 0.987 178.502 177.584 -0.114 0.000 1.165 42 A CA 0.503 52.455 52.037 -0.142 0.000 0.824 42 A CB 0.210 19.177 19.000 -0.055 0.000 1.100 42 A HN 1.085 nan 8.150 nan 0.000 0.516 43 E N 2.376 122.401 120.200 -0.292 0.000 2.153 43 E HA -0.188 4.162 4.350 0.000 0.000 0.194 43 E C 0.666 177.299 176.600 0.054 0.000 0.988 43 E CA 1.759 57.910 56.400 -0.414 0.000 0.811 43 E CB 0.075 29.446 29.700 -0.549 0.000 0.746 43 E HN 0.793 nan 8.360 nan 0.000 0.466 44 N N -1.668 117.076 118.700 0.074 0.000 2.113 44 N HA 0.097 4.837 4.740 0.000 0.000 0.236 44 N C 1.201 176.811 175.510 0.168 0.000 1.263 44 N CA 0.644 53.798 53.050 0.174 0.000 0.831 44 N CB 0.126 38.693 38.487 0.133 0.000 1.259 44 N HN 0.097 nan 8.380 nan 0.000 0.469 45 A N 0.936 123.822 122.820 0.109 0.000 2.084 45 A HA -0.028 4.292 4.320 0.000 0.000 0.221 45 A C 1.764 179.464 177.584 0.193 0.000 1.161 45 A CA 1.228 53.342 52.037 0.130 0.000 0.653 45 A CB -0.370 18.683 19.000 0.089 0.000 0.802 45 A HN 0.214 nan 8.150 nan 0.000 0.457 46 M N -1.107 118.611 119.600 0.198 0.000 2.405 46 M HA 0.142 4.622 4.480 0.000 0.000 0.292 46 M C -0.038 176.462 176.300 0.332 0.000 1.111 46 M CA -0.013 55.447 55.300 0.266 0.000 0.979 46 M CB 0.470 33.158 32.600 0.147 0.000 1.426 46 M HN 0.141 nan 8.290 nan 0.000 0.509 47 K N 0.056 120.645 120.400 0.316 0.000 2.120 47 K HA -0.008 4.312 4.320 0.000 0.000 0.245 47 K C 0.689 177.545 176.600 0.426 0.000 1.024 47 K CA -0.483 56.022 56.287 0.363 0.000 0.906 47 K CB 0.906 33.633 32.500 0.378 0.000 1.051 47 K HN 0.176 nan 8.250 nan 0.000 0.491 48 W N 3.165 124.597 121.300 0.220 0.000 2.333 48 W HA -0.238 4.422 4.660 0.000 0.000 0.316 48 W C 1.453 178.027 176.519 0.091 0.000 1.215 48 W CA 2.538 59.935 57.345 0.087 0.000 1.278 48 W CB -0.569 28.774 29.460 -0.195 0.000 1.154 48 W HN 0.836 nan 8.180 nan 0.000 0.486 49 D N 0.067 120.701 120.400 0.390 0.000 2.182 49 D HA -0.181 4.459 4.640 0.000 0.000 0.201 49 D C 1.858 178.291 176.300 0.222 0.000 0.986 49 D CA 1.963 56.113 54.000 0.249 0.000 0.847 49 D CB -1.123 39.744 40.800 0.111 0.000 0.942 49 D HN 0.132 nan 8.370 nan 0.000 0.467 50 A N 0.148 123.104 122.820 0.227 0.000 2.030 50 A HA 0.048 4.369 4.320 0.000 0.000 0.215 50 A C 2.245 179.917 177.584 0.146 0.000 1.164 50 A CA 1.559 53.699 52.037 0.173 0.000 0.697 50 A CB -0.456 18.652 19.000 0.180 0.000 0.827 50 A HN 0.438 nan 8.150 nan 0.000 0.457 51 T N -3.697 110.975 114.554 0.197 0.000 3.040 51 T HA 0.205 4.555 4.350 0.000 0.000 0.252 51 T C 0.639 175.330 174.700 -0.014 0.000 1.064 51 T CA 0.703 62.857 62.100 0.089 0.000 1.110 51 T CB 0.137 69.154 68.868 0.250 0.000 0.921 51 T HN 0.355 nan 8.240 nan 0.000 0.480 52 E N 1.950 122.208 120.200 0.096 0.000 3.386 52 E HA 0.229 4.579 4.350 0.000 0.000 0.236 52 E C -2.090 174.654 176.600 0.239 0.000 1.227 52 E CA -2.038 54.305 56.400 -0.095 0.000 0.970 52 E CB 1.509 31.129 29.700 -0.134 0.000 1.343 52 E HN 0.144 nan 8.360 nan 0.000 0.397 53 P HA -0.102 nan 4.420 nan 0.000 0.218 53 P C 0.161 177.590 177.300 0.214 0.000 1.148 53 P CA 0.742 63.961 63.100 0.198 0.000 0.822 53 P CB 0.443 32.179 31.700 0.061 0.000 0.784 54 S N -1.111 114.504 115.700 -0.143 0.000 2.548 54 S HA 0.263 4.733 4.470 0.000 0.000 0.286 54 S C -0.591 173.356 174.600 -1.088 0.000 1.098 54 S CA -0.609 57.235 58.200 -0.594 0.000 0.930 54 S CB 1.932 64.913 63.200 -0.364 0.000 1.070 54 S HN 0.004 nan 8.310 nan 0.000 0.480 55 Q N 1.547 120.219 119.800 -1.880 0.000 2.269 55 Q HA 0.048 4.388 4.340 0.000 0.000 0.300 55 Q C 0.038 175.567 176.000 -0.784 0.000 1.070 55 Q CA 1.056 55.835 55.803 -1.706 0.000 0.957 55 Q CB -0.397 27.530 28.738 -1.352 0.000 1.131 55 Q HN 0.801 nan 8.270 nan 0.000 0.377 56 N N 1.179 119.510 118.700 -0.615 0.000 2.828 56 N HA -0.229 4.511 4.740 0.000 0.000 0.248 56 N C -1.166 174.128 175.510 -0.360 0.000 1.044 56 N CA 0.561 53.410 53.050 -0.334 0.000 0.851 56 N CB -0.797 37.598 38.487 -0.154 0.000 1.136 56 N HN 0.404 nan 8.380 nan 0.000 0.572 57 S N 0.288 115.626 115.700 -0.603 0.000 2.669 57 S HA 0.590 5.060 4.470 0.000 0.000 0.315 57 S C -0.635 173.626 174.600 -0.564 0.000 1.106 57 S CA -0.708 57.253 58.200 -0.398 0.000 1.107 57 S CB 0.248 63.267 63.200 -0.302 0.000 0.990 57 S HN 0.232 nan 8.310 nan 0.000 0.471 58 F N 2.590 122.397 119.950 -0.240 0.000 2.397 58 F HA 0.551 5.078 4.527 0.000 0.000 0.331 58 F C 1.005 176.494 175.800 -0.519 0.000 1.090 58 F CA -0.600 57.116 58.000 -0.472 0.000 1.065 58 F CB 1.855 40.430 39.000 -0.709 0.000 1.184 58 F HN 0.466 nan 8.300 nan 0.000 0.499 59 S N 3.167 118.597 115.700 -0.449 0.000 2.542 59 S HA 0.406 4.876 4.470 0.000 0.000 0.245 59 S C -0.179 174.233 174.600 -0.314 0.000 1.325 59 S CA -0.516 57.519 58.200 -0.276 0.000 1.176 59 S CB -0.403 62.728 63.200 -0.116 0.000 1.045 59 S HN 0.551 nan 8.310 nan 0.000 0.481 60 F N 2.259 122.195 119.950 -0.023 0.000 2.693 60 F HA 0.274 4.802 4.527 0.000 0.000 0.303 60 F C 2.250 178.102 175.800 0.087 0.000 1.097 60 F CA -0.124 57.852 58.000 -0.040 0.000 1.330 60 F CB 0.169 38.854 39.000 -0.525 0.000 1.067 60 F HN 0.693 nan 8.300 nan 0.000 0.565 61 G N 0.844 109.759 108.800 0.192 0.000 2.514 61 G HA2 -0.330 3.630 3.960 0.000 0.000 0.217 61 G HA3 -0.330 3.630 3.960 0.000 0.000 0.217 61 G C 1.943 176.950 174.900 0.179 0.000 1.198 61 G CA 1.075 46.273 45.100 0.164 0.000 0.780 61 G HN 0.405 nan 8.290 nan 0.000 0.565 62 A N 0.719 123.635 122.820 0.160 0.000 1.902 62 A HA 0.145 4.465 4.320 0.000 0.000 0.217 62 A C 2.746 180.448 177.584 0.196 0.000 1.181 62 A CA 2.228 54.350 52.037 0.142 0.000 0.623 62 A CB -1.155 17.913 19.000 0.112 0.000 0.818 62 A HN 0.639 nan 8.150 nan 0.000 0.443 63 G N -0.305 108.685 108.800 0.315 0.000 2.422 63 G HA2 -0.228 3.732 3.960 0.000 0.000 0.218 63 G HA3 -0.228 3.732 3.960 0.000 0.000 0.218 63 G C 1.121 176.300 174.900 0.465 0.000 1.146 63 G CA 1.186 46.529 45.100 0.405 0.000 0.769 63 G HN 0.466 nan 8.290 nan 0.000 0.547 64 D N 0.223 120.919 120.400 0.493 0.000 2.144 64 D HA -0.072 4.568 4.640 0.000 0.000 0.199 64 D C 2.502 178.946 176.300 0.240 0.000 0.984 64 D CA 0.727 54.962 54.000 0.390 0.000 0.834 64 D CB -0.114 40.865 40.800 0.298 0.000 0.955 64 D HN 0.187 nan 8.370 nan 0.000 0.465 65 R N 0.914 121.530 120.500 0.193 0.000 2.081 65 R HA -0.083 4.257 4.340 0.000 0.000 0.235 65 R C 2.092 178.481 176.300 0.147 0.000 1.131 65 R CA 0.927 57.112 56.100 0.143 0.000 0.960 65 R CB -0.720 29.642 30.300 0.104 0.000 0.856 65 R HN 0.007 nan 8.270 nan 0.000 0.436 66 V N 0.761 120.748 119.914 0.121 0.000 2.343 66 V HA -0.201 3.919 4.120 0.000 0.000 0.247 66 V C 2.355 178.510 176.094 0.102 0.000 1.051 66 V CA 1.934 64.284 62.300 0.082 0.000 1.036 66 V CB -0.955 30.861 31.823 -0.011 0.000 0.654 66 V HN 0.543 nan 8.190 nan 0.000 0.451 67 A N -0.394 122.488 122.820 0.104 0.000 1.902 67 A HA -0.204 4.116 4.320 0.000 0.000 0.217 67 A C 2.486 180.121 177.584 0.085 0.000 1.181 67 A CA 2.266 54.355 52.037 0.088 0.000 0.623 67 A CB -0.696 18.425 19.000 0.203 0.000 0.818 67 A HN 0.509 nan 8.150 nan 0.000 0.443 68 S N -1.674 114.094 115.700 0.115 0.000 2.368 68 S HA -0.157 4.313 4.470 0.000 0.000 0.225 68 S C 1.822 176.470 174.600 0.079 0.000 1.030 68 S CA 1.390 59.641 58.200 0.086 0.000 0.999 68 S CB -0.564 62.696 63.200 0.099 0.000 0.844 68 S HN 0.696 nan 8.310 nan 0.000 0.459 69 Y N 2.553 122.874 120.300 0.035 0.000 2.165 69 Y HA -0.178 4.372 4.550 0.000 0.000 0.286 69 Y C 2.354 178.275 175.900 0.035 0.000 1.155 69 Y CA 0.968 59.093 58.100 0.041 0.000 1.164 69 Y CB -0.798 37.693 38.460 0.052 0.000 0.978 69 Y HN 0.208 nan 8.280 nan 0.000 0.513 70 A N 0.445 123.217 122.820 -0.080 0.000 1.873 70 A HA -0.078 4.243 4.320 0.000 0.000 0.215 70 A C 2.449 179.945 177.584 -0.147 0.000 1.186 70 A CA 1.971 53.925 52.037 -0.138 0.000 0.616 70 A CB -1.526 17.450 19.000 -0.041 0.000 0.823 70 A HN 0.597 nan 8.150 nan 0.000 0.442 71 A N -0.187 122.581 122.820 -0.086 0.000 1.898 71 A HA -0.152 4.169 4.320 0.000 0.000 0.216 71 A C 1.742 179.274 177.584 -0.087 0.000 1.181 71 A CA 1.841 53.838 52.037 -0.067 0.000 0.620 71 A CB -0.554 18.427 19.000 -0.033 0.000 0.819 71 A HN 0.438 nan 8.150 nan 0.000 0.442 72 D N -0.506 119.829 120.400 -0.108 0.000 2.178 72 D HA -0.083 4.558 4.640 0.000 0.000 0.202 72 D C 1.823 178.034 176.300 -0.149 0.000 0.974 72 D CA 1.897 55.835 54.000 -0.104 0.000 0.841 72 D CB -0.245 40.513 40.800 -0.070 0.000 0.953 72 D HN 0.621 nan 8.370 nan 0.000 0.478 73 T N -3.853 110.544 114.554 -0.262 0.000 3.092 73 T HA 0.396 4.746 4.350 0.000 0.000 0.258 73 T C 1.384 175.999 174.700 -0.141 0.000 1.031 73 T CA 0.282 62.242 62.100 -0.234 0.000 0.925 73 T CB 0.593 69.215 68.868 -0.411 0.000 1.036 73 T HN 0.134 nan 8.240 nan 0.000 0.544 74 G N 1.904 110.634 108.800 -0.116 0.000 2.246 74 G HA2 -0.242 3.718 3.960 0.000 0.000 0.273 74 G HA3 -0.242 3.718 3.960 0.000 0.000 0.273 74 G C -0.250 174.624 174.900 -0.044 0.000 1.055 74 G CA 0.064 45.126 45.100 -0.064 0.000 0.851 74 G HN 0.675 nan 8.290 nan 0.000 0.500 75 K N -0.184 120.180 120.400 -0.059 0.000 2.156 75 K HA 0.491 4.811 4.320 0.000 0.000 0.250 75 K C 0.417 177.012 176.600 -0.010 0.000 0.955 75 K CA -0.808 55.475 56.287 -0.007 0.000 0.855 75 K CB 1.824 34.341 32.500 0.028 0.000 1.101 75 K HN 0.370 nan 8.250 nan 0.000 0.434 76 E N 2.422 122.630 120.200 0.014 0.000 2.404 76 E HA 0.077 4.427 4.350 0.000 0.000 0.261 76 E C -1.074 175.519 176.600 -0.012 0.000 1.074 76 E CA -0.320 56.083 56.400 0.006 0.000 0.917 76 E CB 0.678 30.397 29.700 0.032 0.000 0.965 76 E HN 0.354 nan 8.360 nan 0.000 0.433 77 L N 5.161 126.358 121.223 -0.044 0.000 2.313 77 L HA 0.361 4.701 4.340 0.000 0.000 0.283 77 L C -1.494 175.302 176.870 -0.123 0.000 1.013 77 L CA -0.881 53.901 54.840 -0.097 0.000 0.816 77 L CB 0.965 42.938 42.059 -0.143 0.000 1.236 77 L HN 0.695 nan 8.230 nan 0.000 0.419 78 Y N 3.118 123.264 120.300 -0.257 0.000 2.352 78 Y HA 0.596 5.146 4.550 0.000 0.000 0.339 78 Y C 0.382 176.033 175.900 -0.415 0.000 0.992 78 Y CA -0.547 57.386 58.100 -0.279 0.000 1.100 78 Y CB 1.973 40.339 38.460 -0.156 0.000 1.192 78 Y HN 0.565 nan 8.280 nan 0.000 0.458 79 G N 3.565 111.735 108.800 -1.050 0.000 2.322 79 G HA2 0.398 4.358 3.960 0.000 0.000 0.309 79 G HA3 0.398 4.358 3.960 0.000 0.000 0.309 79 G C -1.954 172.748 174.900 -0.330 0.000 1.121 79 G CA -0.268 44.118 45.100 -1.190 0.000 0.886 79 G HN 0.797 nan 8.290 nan 0.000 0.447 80 H N 0.230 119.275 119.070 -0.041 0.000 3.018 80 H HA 0.627 5.183 4.556 0.000 0.000 0.334 80 H C -0.891 174.601 175.328 0.273 0.000 0.983 80 H CA -0.292 55.868 56.048 0.186 0.000 1.363 80 H CB 2.134 32.024 29.762 0.212 0.000 1.668 80 H HN 0.644 nan 8.280 nan 0.000 0.513 81 T N 4.968 119.518 114.554 -0.007 0.000 2.932 81 T HA 0.251 4.601 4.350 0.000 0.000 0.318 81 T C 0.641 175.388 174.700 0.077 0.000 1.265 81 T CA -0.671 61.383 62.100 -0.075 0.000 1.036 81 T CB 1.035 69.521 68.868 -0.636 0.000 1.209 81 T HN 0.542 nan 8.240 nan 0.000 0.484 82 L N 2.646 123.859 121.223 -0.016 0.000 2.023 82 L HA 0.269 4.609 4.340 0.000 0.000 0.205 82 L C 0.561 177.502 176.870 0.118 0.000 1.073 82 L CA 0.749 55.546 54.840 -0.072 0.000 0.745 82 L CB -0.097 41.754 42.059 -0.347 0.000 0.900 82 L HN 0.368 nan 8.230 nan 0.000 0.435 83 V N -0.715 119.211 119.914 0.019 0.000 2.350 83 V HA 0.308 4.428 4.120 0.000 0.000 0.285 83 V C -1.304 174.808 176.094 0.030 0.000 1.014 83 V CA -0.468 61.790 62.300 -0.071 0.000 0.831 83 V CB 1.644 33.314 31.823 -0.255 0.000 1.000 83 V HN 0.272 nan 8.190 nan 0.000 0.433 84 W N 5.743 126.961 121.300 -0.137 0.000 3.372 84 W HA 0.457 5.117 4.660 0.000 0.000 0.315 84 W C 0.983 177.583 176.519 0.135 0.000 1.223 84 W CA -1.032 56.315 57.345 0.003 0.000 1.202 84 W CB 1.326 30.781 29.460 -0.008 0.000 1.367 84 W HN 0.774 nan 8.180 nan 0.000 0.531 85 H N 1.382 120.496 119.070 0.074 0.000 2.495 85 H HA 0.081 4.637 4.556 0.000 0.000 0.287 85 H C 0.304 175.357 175.328 -0.458 0.000 1.033 85 H CA 1.140 57.149 56.048 -0.065 0.000 1.307 85 H CB -0.183 29.568 29.762 -0.018 0.000 1.401 85 H HN 0.130 nan 8.280 nan 0.000 0.555 86 S N 0.207 114.813 115.700 -1.824 0.000 2.646 86 S HA 0.133 4.603 4.470 0.000 0.000 0.276 86 S C 0.038 173.971 174.600 -1.111 0.000 1.222 86 S CA -0.388 56.834 58.200 -1.629 0.000 1.014 86 S CB 0.564 62.449 63.200 -2.192 0.000 0.991 86 S HN 0.572 nan 8.310 nan 0.000 0.533 87 Q N -0.085 119.321 119.800 -0.656 0.000 2.451 87 Q HA -0.218 4.122 4.340 0.000 0.000 0.305 87 Q C -1.181 174.655 176.000 -0.273 0.000 1.345 87 Q CA 0.273 55.880 55.803 -0.326 0.000 0.854 87 Q CB -1.424 27.229 28.738 -0.142 0.000 1.162 87 Q HN 0.479 nan 8.270 nan 0.000 0.440 88 L N 0.321 121.299 121.223 -0.408 0.000 2.280 88 L HA 0.510 4.850 4.340 0.000 0.000 0.287 88 L C -2.265 174.267 176.870 -0.564 0.000 1.023 88 L CA -1.869 52.615 54.840 -0.592 0.000 0.819 88 L CB 1.120 42.788 42.059 -0.652 0.000 1.212 88 L HN -0.187 nan 8.230 nan 0.000 0.420 89 P HA 0.028 nan 4.420 nan 0.000 0.267 89 P C -0.115 176.859 177.300 -0.544 0.000 1.201 89 P CA 0.055 62.880 63.100 -0.458 0.000 0.775 89 P CB 0.608 32.054 31.700 -0.423 0.000 0.854 90 D N 1.008 121.240 120.400 -0.280 0.000 2.144 90 D HA -0.126 4.514 4.640 0.000 0.000 0.200 90 D C 1.891 178.082 176.300 -0.181 0.000 0.978 90 D CA 1.099 54.971 54.000 -0.213 0.000 0.833 90 D CB -0.360 40.387 40.800 -0.087 0.000 0.961 90 D HN 0.627 nan 8.370 nan 0.000 0.470 91 W N 1.668 122.916 121.300 -0.086 0.000 2.350 91 W HA -0.063 4.597 4.660 0.000 0.000 0.289 91 W C 1.763 178.253 176.519 -0.048 0.000 1.215 91 W CA 1.001 58.313 57.345 -0.055 0.000 1.236 91 W CB -0.836 28.605 29.460 -0.032 0.000 1.130 91 W HN -0.097 nan 8.180 nan 0.000 0.541 92 A N 1.762 123.989 122.820 -0.989 0.000 1.898 92 A HA -0.109 4.211 4.320 0.000 0.000 0.214 92 A C 2.122 179.488 177.584 -0.363 0.000 1.183 92 A CA 1.514 52.991 52.037 -0.933 0.000 0.622 92 A CB -0.721 17.319 19.000 -1.600 0.000 0.824 92 A HN 0.285 nan 8.150 nan 0.000 0.444 93 K N 0.157 120.291 120.400 -0.443 0.000 2.360 93 K HA -0.071 4.249 4.320 0.000 0.000 0.201 93 K C 0.900 177.345 176.600 -0.258 0.000 1.046 93 K CA 1.076 57.142 56.287 -0.368 0.000 0.945 93 K CB -0.121 32.169 32.500 -0.350 0.000 0.750 93 K HN 0.375 nan 8.250 nan 0.000 0.464 94 N N 0.475 119.087 118.700 -0.148 0.000 2.422 94 N HA 0.031 4.771 4.740 0.000 0.000 0.181 94 N C 0.497 175.989 175.510 -0.029 0.000 1.080 94 N CA 0.425 53.430 53.050 -0.074 0.000 0.893 94 N CB 0.211 38.693 38.487 -0.008 0.000 0.973 94 N HN 0.109 nan 8.380 nan 0.000 0.456 95 L N 0.802 122.043 121.223 0.030 0.000 2.439 95 L HA 0.224 4.565 4.340 0.000 0.000 0.261 95 L C -0.104 176.773 176.870 0.013 0.000 1.153 95 L CA -0.205 54.704 54.840 0.116 0.000 0.808 95 L CB 0.516 42.749 42.059 0.290 0.000 1.126 95 L HN -0.010 nan 8.230 nan 0.000 0.460 96 N N -0.870 117.857 118.700 0.045 0.000 2.732 96 N HA 0.582 5.322 4.740 0.000 0.000 0.259 96 N C 0.136 175.686 175.510 0.067 0.000 1.402 96 N CA 0.159 53.189 53.050 -0.033 0.000 0.829 96 N CB 1.595 40.036 38.487 -0.076 0.000 1.495 96 N HN 0.807 nan 8.380 nan 0.000 0.511 97 G N 0.271 109.094 108.800 0.040 0.000 2.661 97 G HA2 -0.396 3.565 3.960 0.000 0.000 0.327 97 G HA3 -0.396 3.565 3.960 0.000 0.000 0.327 97 G C 0.996 175.979 174.900 0.138 0.000 1.320 97 G CA 1.032 46.179 45.100 0.080 0.000 0.997 97 G HN 0.529 nan 8.290 nan 0.000 0.543 98 S N 0.440 116.204 115.700 0.107 0.000 2.372 98 S HA -0.125 4.345 4.470 0.000 0.000 0.227 98 S C 2.874 177.553 174.600 0.131 0.000 1.044 98 S CA 2.885 61.151 58.200 0.109 0.000 1.050 98 S CB -0.897 62.351 63.200 0.079 0.000 0.901 98 S HN 1.620 nan 8.310 nan 0.000 0.447 99 A N 1.062 123.962 122.820 0.134 0.000 1.892 99 A HA -0.141 4.179 4.320 0.000 0.000 0.218 99 A C 1.935 179.641 177.584 0.203 0.000 1.188 99 A CA 1.804 53.932 52.037 0.152 0.000 0.631 99 A CB -0.972 18.112 19.000 0.141 0.000 0.822 99 A HN 0.472 nan 8.150 nan 0.000 0.447 100 F N 0.652 120.638 119.950 0.059 0.000 2.075 100 F HA -0.148 4.379 4.527 0.000 0.000 0.297 100 F C 2.287 178.158 175.800 0.118 0.000 1.113 100 F CA 2.253 60.278 58.000 0.042 0.000 1.218 100 F CB -0.525 38.438 39.000 -0.063 0.000 0.984 100 F HN 0.400 nan 8.300 nan 0.000 0.472 101 E N -0.167 120.157 120.200 0.206 0.000 2.065 101 E HA -0.285 4.065 4.350 0.000 0.000 0.201 101 E C 2.381 179.036 176.600 0.092 0.000 1.016 101 E CA 2.127 58.615 56.400 0.147 0.000 0.818 101 E CB -0.826 28.979 29.700 0.175 0.000 0.749 101 E HN 0.322 nan 8.360 nan 0.000 0.453 102 S N -0.971 114.792 115.700 0.104 0.000 2.383 102 S HA -0.181 4.289 4.470 0.000 0.000 0.229 102 S C 1.991 176.662 174.600 0.118 0.000 1.030 102 S CA 1.519 59.779 58.200 0.101 0.000 1.002 102 S CB -0.568 62.693 63.200 0.101 0.000 0.829 102 S HN 0.493 nan 8.310 nan 0.000 0.467 103 A N 1.219 124.119 122.820 0.134 0.000 1.929 103 A HA 0.070 4.390 4.320 0.000 0.000 0.216 103 A C 2.224 179.960 177.584 0.254 0.000 1.176 103 A CA 1.487 53.670 52.037 0.243 0.000 0.628 103 A CB -0.635 18.577 19.000 0.353 0.000 0.816 103 A HN 0.685 nan 8.150 nan 0.000 0.444 104 M N -0.291 119.390 119.600 0.136 0.000 2.077 104 M HA -0.114 4.367 4.480 0.000 0.000 0.261 104 M C 1.930 178.319 176.300 0.148 0.000 1.070 104 M CA 1.961 57.415 55.300 0.257 0.000 1.125 104 M CB -0.227 32.499 32.600 0.210 0.000 1.339 104 M HN 0.193 nan 8.290 nan 0.000 0.409 105 V N 1.404 121.381 119.914 0.105 0.000 2.332 105 V HA -0.324 3.796 4.120 0.000 0.000 0.248 105 V C 2.295 178.407 176.094 0.031 0.000 1.055 105 V CA 2.293 64.627 62.300 0.057 0.000 1.038 105 V CB -1.335 30.523 31.823 0.058 0.000 0.651 105 V HN 0.657 nan 8.190 nan 0.000 0.450 106 N N -0.500 118.245 118.700 0.075 0.000 2.142 106 N HA -0.253 4.487 4.740 0.000 0.000 0.186 106 N C 2.000 177.549 175.510 0.066 0.000 1.023 106 N CA 1.806 54.904 53.050 0.081 0.000 0.852 106 N CB -0.085 38.492 38.487 0.151 0.000 0.998 106 N HN 0.672 nan 8.380 nan 0.000 0.424 107 H N 0.610 119.650 119.070 -0.050 0.000 2.321 107 H HA -0.040 4.516 4.556 0.000 0.000 0.300 107 H C 2.146 177.323 175.328 -0.252 0.000 1.087 107 H CA 1.991 57.907 56.048 -0.220 0.000 1.319 107 H CB -0.329 28.874 29.762 -0.931 0.000 1.379 107 H HN -0.022 nan 8.280 nan 0.000 0.501 108 V N -0.113 119.666 119.914 -0.226 0.000 2.255 108 V HA -0.331 3.789 4.120 0.000 0.000 0.247 108 V C 2.440 178.337 176.094 -0.328 0.000 1.051 108 V CA 2.411 64.528 62.300 -0.305 0.000 1.018 108 V CB -0.933 30.771 31.823 -0.199 0.000 0.641 108 V HN 0.584 nan 8.190 nan 0.000 0.445 109 T N -0.401 114.021 114.554 -0.220 0.000 2.684 109 T HA -0.190 4.160 4.350 0.000 0.000 0.267 109 T C 2.006 176.553 174.700 -0.256 0.000 1.036 109 T CA 1.315 63.296 62.100 -0.198 0.000 1.148 109 T CB -0.236 68.558 68.868 -0.124 0.000 0.863 109 T HN 0.306 nan 8.240 nan 0.000 0.436 110 K N 0.798 121.002 120.400 -0.327 0.000 2.057 110 K HA 0.033 4.353 4.320 0.000 0.000 0.206 110 K C 2.399 178.746 176.600 -0.421 0.000 1.050 110 K CA 0.750 56.744 56.287 -0.488 0.000 0.935 110 K CB -0.890 31.009 32.500 -1.002 0.000 0.715 110 K HN 0.262 nan 8.250 nan 0.000 0.439 111 V N 1.475 121.157 119.914 -0.386 0.000 2.379 111 V HA -0.172 3.948 4.120 0.000 0.000 0.245 111 V C 2.483 178.520 176.094 -0.094 0.000 1.044 111 V CA 1.759 63.972 62.300 -0.145 0.000 1.036 111 V CB -0.754 30.912 31.823 -0.263 0.000 0.664 111 V HN 0.252 nan 8.190 nan 0.000 0.453 112 A N 0.056 122.684 122.820 -0.319 0.000 1.883 112 A HA -0.270 4.050 4.320 0.000 0.000 0.217 112 A C 2.021 179.579 177.584 -0.042 0.000 1.186 112 A CA 2.161 54.058 52.037 -0.233 0.000 0.624 112 A CB -0.712 18.076 19.000 -0.354 0.000 0.822 112 A HN 0.515 nan 8.150 nan 0.000 0.444 113 D N -1.428 118.884 120.400 -0.146 0.000 2.104 113 D HA -0.169 4.471 4.640 0.000 0.000 0.194 113 D C 1.756 177.922 176.300 -0.224 0.000 0.994 113 D CA 1.810 55.718 54.000 -0.154 0.000 0.830 113 D CB -0.586 40.106 40.800 -0.180 0.000 0.959 113 D HN 0.713 nan 8.370 nan 0.000 0.452 114 H N -0.711 118.077 119.070 -0.471 0.000 2.353 114 H HA -0.118 4.438 4.556 0.000 0.000 0.298 114 H C 1.299 176.190 175.328 -0.727 0.000 1.103 114 H CA 1.537 57.093 56.048 -0.820 0.000 1.293 114 H CB -0.327 28.416 29.762 -1.698 0.000 1.372 114 H HN 0.120 nan 8.280 nan 0.000 0.501 115 F N 0.454 120.296 119.950 -0.180 0.000 2.693 115 F HA 0.152 4.679 4.527 0.000 0.000 0.303 115 F C 0.786 176.555 175.800 -0.052 0.000 1.097 115 F CA -0.157 57.782 58.000 -0.102 0.000 1.330 115 F CB 0.017 39.100 39.000 0.137 0.000 1.067 115 F HN 0.157 nan 8.300 nan 0.000 0.565 116 E N 0.637 120.867 120.200 0.050 0.000 2.465 116 E HA 0.223 4.573 4.350 0.000 0.000 0.260 116 E C 1.355 177.950 176.600 -0.007 0.000 0.980 116 E CA 1.008 57.432 56.400 0.040 0.000 0.927 116 E CB 0.251 29.939 29.700 -0.019 0.000 0.934 116 E HN 0.496 nan 8.360 nan 0.000 0.459 117 G N 4.235 113.041 108.800 0.010 0.000 2.217 117 G HA2 -0.326 3.634 3.960 0.000 0.000 0.246 117 G HA3 -0.326 3.634 3.960 0.000 0.000 0.246 117 G C 0.837 175.728 174.900 -0.016 0.000 0.990 117 G CA 0.627 45.719 45.100 -0.013 0.000 0.627 117 G HN 0.599 nan 8.290 nan 0.000 0.522 118 K N -0.639 119.760 120.400 -0.002 0.000 2.273 118 K HA 0.395 4.715 4.320 0.000 0.000 0.206 118 K C 0.902 177.464 176.600 -0.062 0.000 1.072 118 K CA 0.531 56.812 56.287 -0.009 0.000 0.953 118 K CB 0.583 33.109 32.500 0.044 0.000 1.043 118 K HN 0.166 nan 8.250 nan 0.000 0.477 119 V N 2.352 122.209 119.914 -0.095 0.000 2.470 119 V HA 0.041 4.161 4.120 0.000 0.000 0.276 119 V C 0.936 176.883 176.094 -0.244 0.000 1.040 119 V CA 0.167 62.270 62.300 -0.328 0.000 1.008 119 V CB 1.018 32.408 31.823 -0.721 0.000 0.990 119 V HN 0.368 nan 8.190 nan 0.000 0.477 120 A N 4.484 127.171 122.820 -0.221 0.000 1.975 120 A HA 0.239 4.559 4.320 0.000 0.000 0.215 120 A C 1.021 178.530 177.584 -0.126 0.000 1.170 120 A CA 0.562 52.531 52.037 -0.114 0.000 0.656 120 A CB 0.144 19.115 19.000 -0.048 0.000 0.821 120 A HN 0.694 nan 8.150 nan 0.000 0.449 121 S N -2.669 112.854 115.700 -0.295 0.000 2.546 121 S HA 0.554 5.024 4.470 0.000 0.000 0.274 121 S C -1.624 172.560 174.600 -0.693 0.000 1.121 121 S CA -0.514 57.505 58.200 -0.303 0.000 0.887 121 S CB 1.003 64.128 63.200 -0.124 0.000 1.094 121 S HN 0.423 nan 8.310 nan 0.000 0.474 122 W N 0.891 121.968 121.300 -0.372 0.000 2.819 122 W HA 0.409 5.069 4.660 0.000 0.000 0.337 122 W C -0.937 175.423 176.519 -0.265 0.000 1.077 122 W CA -0.476 56.645 57.345 -0.373 0.000 1.226 122 W CB 1.262 30.591 29.460 -0.218 0.000 1.419 122 W HN 0.458 nan 8.180 nan 0.000 0.502 123 D N 2.684 123.159 120.400 0.125 0.000 2.453 123 D HA 0.101 4.741 4.640 0.000 0.000 0.223 123 D C 1.101 177.451 176.300 0.084 0.000 1.183 123 D CA 0.206 54.308 54.000 0.170 0.000 0.933 123 D CB 1.291 42.253 40.800 0.270 0.000 1.038 123 D HN 0.084 nan 8.370 nan 0.000 0.513 124 V N 1.985 121.863 119.914 -0.059 0.000 2.295 124 V HA -0.119 4.001 4.120 0.000 0.000 0.246 124 V C 1.092 177.023 176.094 -0.273 0.000 1.049 124 V CA 1.055 63.140 62.300 -0.359 0.000 1.024 124 V CB 0.071 31.286 31.823 -1.013 0.000 0.648 124 V HN 0.260 nan 8.190 nan 0.000 0.447 125 V N 0.537 120.367 119.914 -0.141 0.000 2.604 125 V HA 0.510 4.630 4.120 0.000 0.000 0.305 125 V C -0.742 175.404 176.094 0.087 0.000 1.043 125 V CA -0.706 61.611 62.300 0.028 0.000 0.888 125 V CB 1.853 33.772 31.823 0.160 0.000 0.995 125 V HN 0.492 nan 8.190 nan 0.000 0.429 126 N N 2.030 120.782 118.700 0.086 0.000 2.258 126 N HA 0.375 5.116 4.740 0.000 0.000 0.299 126 N C -0.398 175.242 175.510 0.218 0.000 1.047 126 N CA -0.473 52.591 53.050 0.022 0.000 0.814 126 N CB 1.526 39.801 38.487 -0.353 0.000 1.413 126 N HN 0.730 nan 8.380 nan 0.000 0.478 127 E N 1.145 121.467 120.200 0.203 0.000 2.252 127 E HA -0.244 4.106 4.350 0.000 0.000 0.218 127 E C -0.066 176.674 176.600 0.233 0.000 1.253 127 E CA 0.568 57.146 56.400 0.297 0.000 0.705 127 E CB -1.245 28.828 29.700 0.622 0.000 1.172 127 E HN 0.614 nan 8.360 nan 0.000 0.369 128 A N -0.210 122.666 122.820 0.093 0.000 2.123 128 A HA 0.187 4.508 4.320 0.000 0.000 0.214 128 A C 0.491 177.821 177.584 -0.423 0.000 1.152 128 A CA 0.580 52.539 52.037 -0.130 0.000 0.728 128 A CB 0.230 19.041 19.000 -0.316 0.000 0.814 128 A HN 0.247 nan 8.150 nan 0.000 0.464 129 F N -1.059 118.900 119.950 0.015 0.000 2.461 129 F HA 0.672 5.199 4.527 0.000 0.000 0.332 129 F C 0.606 176.374 175.800 -0.053 0.000 1.073 129 F CA -0.521 57.467 58.000 -0.020 0.000 1.017 129 F CB 1.182 40.157 39.000 -0.042 0.000 1.301 129 F HN 0.041 nan 8.300 nan 0.000 0.492 130 A N 0.083 123.005 122.820 0.170 0.000 2.355 130 A HA 0.540 4.860 4.320 0.000 0.000 0.324 130 A C -1.310 176.309 177.584 0.058 0.000 1.117 130 A CA -0.873 51.208 52.037 0.073 0.000 0.785 130 A CB 0.506 19.544 19.000 0.062 0.000 1.254 130 A HN 0.626 nan 8.150 nan 0.000 0.453 131 D N 0.908 121.329 120.400 0.035 0.000 2.493 131 D HA 0.382 5.022 4.640 0.000 0.000 0.240 131 D C 1.299 177.626 176.300 0.045 0.000 1.142 131 D CA 2.058 56.080 54.000 0.037 0.000 0.872 131 D CB 0.774 41.621 40.800 0.079 0.000 1.173 131 D HN 1.234 nan 8.370 nan 0.000 0.467 132 G N 0.895 109.715 108.800 0.034 0.000 2.194 132 G HA2 0.085 4.045 3.960 0.000 0.000 0.236 132 G HA3 0.085 4.045 3.960 0.000 0.000 0.236 132 G C 0.604 175.525 174.900 0.035 0.000 0.987 132 G CA 0.177 45.297 45.100 0.032 0.000 0.635 132 G HN 1.365 nan 8.290 nan 0.000 0.520 133 G N -1.553 107.275 108.800 0.047 0.000 2.539 133 G HA2 0.573 4.534 3.960 0.000 0.000 0.686 133 G HA3 0.573 4.534 3.960 0.000 0.000 0.686 133 G C 1.026 175.991 174.900 0.109 0.000 1.258 133 G CA 0.964 46.100 45.100 0.061 0.000 0.846 133 G HN 2.607 nan 8.290 nan 0.000 0.647 134 G N 0.536 109.433 108.800 0.162 0.000 2.741 134 G HA2 0.259 4.219 3.960 0.000 0.000 0.222 134 G HA3 0.259 4.219 3.960 0.000 0.000 0.222 134 G C -0.030 175.029 174.900 0.264 0.000 1.364 134 G CA 0.263 45.480 45.100 0.195 0.000 0.866 134 G HN 1.390 nan 8.290 nan 0.000 0.555 135 R N 0.122 120.698 120.500 0.125 0.000 2.500 135 R HA 0.424 4.764 4.340 0.000 0.000 0.275 135 R C 1.189 177.488 176.300 -0.002 0.000 1.051 135 R CA -0.731 55.363 56.100 -0.010 0.000 1.088 135 R CB 0.528 30.806 30.300 -0.037 0.000 1.063 135 R HN 0.840 nan 8.270 nan 0.000 0.511 136 R N 1.497 121.966 120.500 -0.052 0.000 2.583 136 R HA -0.099 4.241 4.340 0.000 0.000 0.274 136 R C 0.369 176.637 176.300 -0.052 0.000 0.998 136 R CA 0.480 56.546 56.100 -0.056 0.000 1.081 136 R CB 0.544 30.770 30.300 -0.123 0.000 0.940 136 R HN 0.376 nan 8.270 nan 0.000 0.413 137 Q N 2.023 121.796 119.800 -0.046 0.000 2.360 137 Q HA 0.004 4.344 4.340 0.000 0.000 0.202 137 Q C -0.541 175.422 176.000 -0.063 0.000 0.915 137 Q CA 0.537 56.316 55.803 -0.039 0.000 0.943 137 Q CB 0.608 29.337 28.738 -0.015 0.000 1.064 137 Q HN 0.711 nan 8.270 nan 0.000 0.511 138 D N -1.677 118.661 120.400 -0.103 0.000 2.908 138 D HA 0.064 4.704 4.640 0.000 0.000 0.361 138 D C -0.616 175.603 176.300 -0.135 0.000 1.416 138 D CA -0.322 53.616 54.000 -0.104 0.000 0.796 138 D CB -0.044 40.717 40.800 -0.065 0.000 1.185 138 D HN -0.166 nan 8.370 nan 0.000 0.451 139 S N -0.487 115.130 115.700 -0.140 0.000 2.449 139 S HA 0.615 5.085 4.470 0.000 0.000 0.310 139 S C 1.317 175.823 174.600 -0.157 0.000 1.096 139 S CA -0.033 58.113 58.200 -0.091 0.000 1.095 139 S CB 1.429 64.600 63.200 -0.048 0.000 1.007 139 S HN 0.252 nan 8.310 nan 0.000 0.474 140 A N 4.674 127.344 122.820 -0.250 0.000 1.940 140 A HA 0.038 4.359 4.320 0.000 0.000 0.219 140 A C 1.454 178.647 177.584 -0.651 0.000 1.176 140 A CA 1.547 53.258 52.037 -0.543 0.000 0.631 140 A CB -0.929 17.636 19.000 -0.724 0.000 0.814 140 A HN 0.867 nan 8.150 nan 0.000 0.446 141 F N -0.626 119.154 119.950 -0.284 0.000 2.146 141 F HA -0.143 4.384 4.527 0.000 0.000 0.298 141 F C 2.619 178.132 175.800 -0.478 0.000 1.096 141 F CA 1.631 59.401 58.000 -0.383 0.000 1.275 141 F CB -0.553 37.900 39.000 -0.911 0.000 1.008 141 F HN 0.263 nan 8.300 nan 0.000 0.480 142 Q N 0.643 120.320 119.800 -0.205 0.000 2.119 142 Q HA -0.185 4.155 4.340 0.000 0.000 0.201 142 Q C 1.965 177.958 176.000 -0.012 0.000 0.972 142 Q CA 1.699 57.523 55.803 0.035 0.000 0.847 142 Q CB -0.297 28.486 28.738 0.075 0.000 0.903 142 Q HN 0.485 nan 8.270 nan 0.000 0.433 143 Q N -0.557 119.171 119.800 -0.120 0.000 2.123 143 Q HA -0.064 4.276 4.340 0.000 0.000 0.199 143 Q C 1.844 177.743 176.000 -0.169 0.000 0.966 143 Q CA 1.332 57.051 55.803 -0.141 0.000 0.845 143 Q CB 0.092 28.716 28.738 -0.191 0.000 0.907 143 Q HN 0.280 nan 8.270 nan 0.000 0.439 144 K N -0.046 120.186 120.400 -0.280 0.000 2.262 144 K HA 0.077 4.397 4.320 0.000 0.000 0.200 144 K C 1.557 178.121 176.600 -0.060 0.000 1.049 144 K CA 0.632 56.748 56.287 -0.286 0.000 0.979 144 K CB 0.463 32.533 32.500 -0.717 0.000 0.773 144 K HN 0.124 nan 8.250 nan 0.000 0.474 145 L N -0.624 120.631 121.223 0.053 0.000 2.781 145 L HA 0.271 4.611 4.340 0.000 0.000 0.245 145 L C 0.845 177.843 176.870 0.215 0.000 1.118 145 L CA -0.146 54.811 54.840 0.196 0.000 0.918 145 L CB 0.350 42.622 42.059 0.355 0.000 1.246 145 L HN 0.256 nan 8.230 nan 0.000 0.526 146 G N 1.152 110.066 108.800 0.190 0.000 2.698 146 G HA2 -0.304 3.656 3.960 0.000 0.000 0.233 146 G HA3 -0.304 3.656 3.960 0.000 0.000 0.233 146 G C 0.335 175.397 174.900 0.270 0.000 1.352 146 G CA 0.042 45.252 45.100 0.183 0.000 0.879 146 G HN 0.179 nan 8.290 nan 0.000 0.567 147 N N 0.734 119.533 118.700 0.165 0.000 2.272 147 N HA -0.107 4.633 4.740 0.000 0.000 0.185 147 N C 2.264 177.816 175.510 0.070 0.000 1.014 147 N CA 1.916 55.029 53.050 0.105 0.000 0.870 147 N CB -0.495 38.039 38.487 0.078 0.000 0.975 147 N HN 1.067 nan 8.380 nan 0.000 0.433 148 G N 0.267 109.144 108.800 0.128 0.000 2.744 148 G HA2 -0.187 3.773 3.960 0.000 0.000 0.211 148 G HA3 -0.187 3.773 3.960 0.000 0.000 0.211 148 G C 1.236 176.220 174.900 0.141 0.000 1.143 148 G CA 0.252 45.423 45.100 0.117 0.000 0.788 148 G HN 0.523 nan 8.290 nan 0.000 0.534 149 Y N 0.377 120.782 120.300 0.174 0.000 2.274 149 Y HA 0.051 4.601 4.550 0.000 0.000 0.290 149 Y C 2.213 178.230 175.900 0.196 0.000 1.145 149 Y CA 0.509 58.728 58.100 0.197 0.000 1.203 149 Y CB -0.349 38.270 38.460 0.265 0.000 0.984 149 Y HN 0.194 nan 8.280 nan 0.000 0.533 150 I N 1.052 121.296 120.570 -0.544 0.000 2.142 150 I HA -0.263 3.908 4.170 0.000 0.000 0.240 150 I C 2.676 178.993 176.117 0.332 0.000 1.078 150 I CA 2.104 63.305 61.300 -0.166 0.000 1.343 150 I CB -0.535 37.353 38.000 -0.186 0.000 1.046 150 I HN 0.362 nan 8.210 nan 0.000 0.405 151 E N 0.794 121.171 120.200 0.295 0.000 2.085 151 E HA -0.224 4.127 4.350 0.000 0.000 0.194 151 E C 2.038 178.692 176.600 0.091 0.000 0.994 151 E CA 1.977 58.420 56.400 0.072 0.000 0.801 151 E CB 0.044 29.647 29.700 -0.160 0.000 0.743 151 E HN 0.394 nan 8.360 nan 0.000 0.453 152 T N 0.513 115.134 114.554 0.111 0.000 2.746 152 T HA -0.138 4.212 4.350 0.000 0.000 0.267 152 T C 1.828 176.586 174.700 0.098 0.000 1.039 152 T CA 1.316 63.477 62.100 0.101 0.000 1.142 152 T CB -0.310 68.640 68.868 0.138 0.000 0.866 152 T HN 0.371 nan 8.240 nan 0.000 0.444 153 A N 0.794 123.686 122.820 0.120 0.000 1.877 153 A HA 0.004 4.325 4.320 0.000 0.000 0.216 153 A C 1.991 179.529 177.584 -0.077 0.000 1.186 153 A CA 1.312 53.353 52.037 0.006 0.000 0.620 153 A CB -1.021 17.958 19.000 -0.034 0.000 0.822 153 A HN 0.464 nan 8.150 nan 0.000 0.443 154 F N -0.131 119.837 119.950 0.029 0.000 2.134 154 F HA -0.128 4.399 4.527 0.000 0.000 0.299 154 F C 2.635 178.422 175.800 -0.022 0.000 1.097 154 F CA 1.753 59.766 58.000 0.022 0.000 1.264 154 F CB -0.214 38.832 39.000 0.077 0.000 1.001 154 F HN 0.103 nan 8.300 nan 0.000 0.479 155 R N -0.161 120.413 120.500 0.124 0.000 2.081 155 R HA -0.113 4.228 4.340 0.000 0.000 0.235 155 R C 2.417 178.724 176.300 0.012 0.000 1.131 155 R CA 1.188 57.313 56.100 0.043 0.000 0.960 155 R CB -0.767 29.537 30.300 0.006 0.000 0.856 155 R HN 0.278 nan 8.270 nan 0.000 0.436 156 A N 1.109 123.926 122.820 -0.004 0.000 1.930 156 A HA -0.067 4.254 4.320 0.000 0.000 0.217 156 A C 2.319 179.856 177.584 -0.078 0.000 1.175 156 A CA 1.566 53.581 52.037 -0.036 0.000 0.627 156 A CB -0.459 18.520 19.000 -0.035 0.000 0.815 156 A HN 0.393 nan 8.150 nan 0.000 0.443 157 A N -0.041 122.714 122.820 -0.109 0.000 1.873 157 A HA -0.098 4.222 4.320 0.000 0.000 0.215 157 A C 2.171 179.713 177.584 -0.071 0.000 1.186 157 A CA 1.971 53.911 52.037 -0.162 0.000 0.616 157 A CB -0.430 18.421 19.000 -0.249 0.000 0.823 157 A HN 0.443 nan 8.150 nan 0.000 0.442 158 R N 0.467 120.962 120.500 -0.007 0.000 2.096 158 R HA -0.025 4.316 4.340 0.000 0.000 0.235 158 R C 2.030 178.331 176.300 0.001 0.000 1.127 158 R CA 1.980 58.095 56.100 0.025 0.000 0.968 158 R CB -0.951 29.381 30.300 0.054 0.000 0.861 158 R HN 0.380 nan 8.270 nan 0.000 0.440 159 A N -0.031 122.781 122.820 -0.014 0.000 1.930 159 A HA 0.029 4.349 4.320 0.000 0.000 0.217 159 A C 2.326 179.890 177.584 -0.033 0.000 1.175 159 A CA 1.681 53.706 52.037 -0.020 0.000 0.627 159 A CB -0.866 18.120 19.000 -0.022 0.000 0.815 159 A HN 0.483 nan 8.150 nan 0.000 0.443 160 A N -1.465 121.323 122.820 -0.054 0.000 1.930 160 A HA 0.071 4.391 4.320 0.000 0.000 0.215 160 A C 0.943 178.500 177.584 -0.045 0.000 1.176 160 A CA 1.293 53.289 52.037 -0.069 0.000 0.632 160 A CB 0.027 18.958 19.000 -0.115 0.000 0.819 160 A HN 0.364 nan 8.150 nan 0.000 0.445 161 D N -1.565 118.821 120.400 -0.024 0.000 2.420 161 D HA 0.372 5.012 4.640 0.000 0.000 0.255 161 D C -2.315 174.003 176.300 0.029 0.000 1.185 161 D CA -1.779 52.232 54.000 0.018 0.000 0.904 161 D CB 1.502 42.345 40.800 0.072 0.000 1.102 161 D HN -0.083 nan 8.370 nan 0.000 0.534 162 P HA -0.102 nan 4.420 nan 0.000 0.218 162 P C 1.133 178.455 177.300 0.036 0.000 1.148 162 P CA 1.503 64.617 63.100 0.023 0.000 0.822 162 P CB 0.390 32.096 31.700 0.011 0.000 0.784 163 T N -5.493 109.086 114.554 0.041 0.000 2.985 163 T HA 0.441 4.791 4.350 0.000 0.000 0.254 163 T C 0.893 175.630 174.700 0.062 0.000 1.021 163 T CA -0.124 62.004 62.100 0.046 0.000 0.957 163 T CB -0.492 68.395 68.868 0.032 0.000 1.047 163 T HN 0.011 nan 8.240 nan 0.000 0.511 164 A N 1.842 124.712 122.820 0.083 0.000 2.531 164 A HA 0.456 4.776 4.320 0.000 0.000 0.236 164 A C 0.136 177.789 177.584 0.114 0.000 1.062 164 A CA -0.251 51.847 52.037 0.103 0.000 0.760 164 A CB -0.023 19.092 19.000 0.193 0.000 0.995 164 A HN 0.314 nan 8.150 nan 0.000 0.501 165 K N 1.483 121.940 120.400 0.094 0.000 2.349 165 K HA 0.361 4.681 4.320 0.000 0.000 0.289 165 K C -0.640 176.057 176.600 0.161 0.000 1.064 165 K CA 0.503 56.862 56.287 0.120 0.000 0.947 165 K CB 0.216 32.782 32.500 0.109 0.000 1.007 165 K HN 0.533 nan 8.250 nan 0.000 0.478 166 L N 4.524 125.881 121.223 0.223 0.000 2.257 166 L HA 0.391 4.732 4.340 0.000 0.000 0.290 166 L C -0.463 176.668 176.870 0.435 0.000 1.044 166 L CA -0.863 54.166 54.840 0.315 0.000 0.810 166 L CB 0.726 43.023 42.059 0.397 0.000 1.193 166 L HN 0.585 nan 8.230 nan 0.000 0.425 167 c N 3.729 122.557 118.600 0.379 0.000 2.562 167 c HA 0.633 5.203 4.570 0.000 0.000 0.332 167 c C 0.183 174.550 174.090 0.462 0.000 1.201 167 c CA -0.968 55.586 56.329 0.374 0.000 1.803 167 c CB 1.990 44.667 42.510 0.279 0.000 2.328 167 c HN 0.762 nan 8.230 nan 0.000 0.500 168 I N 2.300 123.087 120.570 0.362 0.000 2.404 168 I HA 0.493 4.663 4.170 0.000 0.000 0.293 168 I C -0.860 175.311 176.117 0.089 0.000 0.992 168 I CA 0.133 61.624 61.300 0.317 0.000 1.149 168 I CB 1.078 39.219 38.000 0.235 0.000 1.315 168 I HN 0.794 nan 8.210 nan 0.000 0.446 169 N N 5.130 123.876 118.700 0.078 0.000 2.272 169 N HA 0.542 5.282 4.740 0.000 0.000 0.305 169 N C -1.670 173.830 175.510 -0.017 0.000 1.103 169 N CA -0.330 52.711 53.050 -0.015 0.000 0.791 169 N CB 1.577 40.095 38.487 0.051 0.000 1.356 169 N HN 0.645 nan 8.380 nan 0.000 0.486 170 D N -0.453 119.891 120.400 -0.094 0.000 2.692 170 D HA 0.248 4.888 4.640 0.000 0.000 0.290 170 D C -1.493 174.816 176.300 0.014 0.000 1.281 170 D CA -0.227 53.755 54.000 -0.029 0.000 0.804 170 D CB 0.977 41.743 40.800 -0.057 0.000 1.331 170 D HN 0.435 nan 8.370 nan 0.000 0.432 171 Y N -0.572 119.760 120.300 0.054 0.000 2.598 171 Y HA 0.567 5.117 4.550 0.000 0.000 0.340 171 Y C 0.368 176.315 175.900 0.078 0.000 1.038 171 Y CA -0.899 57.248 58.100 0.077 0.000 1.100 171 Y CB 0.685 39.248 38.460 0.172 0.000 1.281 171 Y HN 0.288 nan 8.280 nan 0.000 0.488 172 N N -0.366 118.469 118.700 0.226 0.000 2.754 172 N HA -0.150 4.590 4.740 0.000 0.000 0.248 172 N C -0.239 175.269 175.510 -0.002 0.000 1.093 172 N CA 1.234 54.348 53.050 0.106 0.000 0.699 172 N CB -1.531 37.044 38.487 0.146 0.000 1.016 172 N HN 1.022 nan 8.380 nan 0.000 0.552 173 V N -4.471 115.449 119.914 0.011 0.000 3.276 173 V HA 0.347 4.467 4.120 0.000 0.000 0.319 173 V C 1.365 177.550 176.094 0.153 0.000 1.476 173 V CA -0.115 62.207 62.300 0.037 0.000 1.097 173 V CB 0.781 32.575 31.823 -0.050 0.000 0.988 173 V HN -0.075 nan 8.190 nan 0.000 0.473 174 E N 2.551 122.732 120.200 -0.031 0.000 2.106 174 E HA 0.215 4.566 4.350 0.000 0.000 0.192 174 E C 1.447 177.792 176.600 -0.425 0.000 0.984 174 E CA 1.442 57.591 56.400 -0.419 0.000 0.806 174 E CB -0.185 28.851 29.700 -1.106 0.000 0.750 174 E HN 0.785 nan 8.360 nan 0.000 0.458 175 G N -0.472 108.183 108.800 -0.241 0.000 2.552 175 G HA2 0.542 4.502 3.960 0.000 0.000 0.324 175 G HA3 0.542 4.502 3.960 0.000 0.000 0.324 175 G C -0.594 174.301 174.900 -0.008 0.000 1.217 175 G CA -0.858 44.170 45.100 -0.121 0.000 0.989 175 G HN 0.019 nan 8.290 nan 0.000 0.490 176 I N 1.889 122.460 120.570 0.001 0.000 2.436 176 I HA 0.197 4.367 4.170 0.000 0.000 0.289 176 I C 0.318 176.426 176.117 -0.015 0.000 1.083 176 I CA 0.054 61.356 61.300 0.003 0.000 1.372 176 I CB -0.089 37.892 38.000 -0.033 0.000 1.408 176 I HN 0.731 nan 8.210 nan 0.000 0.516 177 N N 3.968 122.662 118.700 -0.009 0.000 3.106 177 N HA 0.397 5.137 4.740 0.000 0.000 0.253 177 N C 0.339 175.837 175.510 -0.019 0.000 1.506 177 N CA -0.739 52.302 53.050 -0.016 0.000 0.876 177 N CB 1.209 39.690 38.487 -0.012 0.000 1.452 177 N HN 0.326 nan 8.380 nan 0.000 0.542 178 A N 0.337 123.147 122.820 -0.016 0.000 1.978 178 A HA -0.201 4.119 4.320 0.000 0.000 0.220 178 A C 2.101 179.668 177.584 -0.028 0.000 1.170 178 A CA 1.754 53.781 52.037 -0.016 0.000 0.636 178 A CB -0.709 18.291 19.000 -0.001 0.000 0.810 178 A HN 0.728 nan 8.150 nan 0.000 0.448 179 K N 0.100 120.484 120.400 -0.026 0.000 2.007 179 K HA -0.126 4.194 4.320 0.000 0.000 0.206 179 K C 2.370 178.900 176.600 -0.116 0.000 1.047 179 K CA 1.628 57.883 56.287 -0.054 0.000 0.937 179 K CB -0.196 32.281 32.500 -0.039 0.000 0.718 179 K HN 0.608 nan 8.250 nan 0.000 0.438 180 S N 0.648 116.330 115.700 -0.030 0.000 2.423 180 S HA -0.099 4.371 4.470 0.000 0.000 0.231 180 S C 1.637 176.299 174.600 0.104 0.000 1.014 180 S CA 1.092 59.339 58.200 0.079 0.000 0.965 180 S CB -0.419 62.904 63.200 0.205 0.000 0.785 180 S HN 0.273 nan 8.310 nan 0.000 0.495 181 N N 2.155 120.852 118.700 -0.006 0.000 2.084 181 N HA 0.019 4.760 4.740 0.000 0.000 0.190 181 N C 1.929 177.406 175.510 -0.055 0.000 1.030 181 N CA 1.575 54.604 53.050 -0.035 0.000 0.849 181 N CB -0.855 37.596 38.487 -0.060 0.000 1.012 181 N HN 0.469 nan 8.380 nan 0.000 0.423 182 S N 0.929 116.527 115.700 -0.170 0.000 2.382 182 S HA -0.079 4.391 4.470 0.000 0.000 0.228 182 S C 1.869 176.093 174.600 -0.627 0.000 1.027 182 S CA 0.501 58.526 58.200 -0.292 0.000 0.991 182 S CB -0.289 62.757 63.200 -0.257 0.000 0.823 182 S HN 0.240 nan 8.310 nan 0.000 0.469 183 L N 0.752 121.475 121.223 -0.832 0.000 2.046 183 L HA -0.048 4.292 4.340 0.000 0.000 0.208 183 L C 1.969 178.781 176.870 -0.096 0.000 1.077 183 L CA 1.724 56.121 54.840 -0.737 0.000 0.747 183 L CB -0.961 40.843 42.059 -0.425 0.000 0.896 183 L HN 0.346 nan 8.230 nan 0.000 0.432 184 Y N 0.596 120.864 120.300 -0.054 0.000 2.128 184 Y HA -0.283 4.267 4.550 0.000 0.000 0.284 184 Y C 2.234 178.014 175.900 -0.200 0.000 1.154 184 Y CA 2.189 60.147 58.100 -0.236 0.000 1.149 184 Y CB -0.329 37.864 38.460 -0.445 0.000 0.976 184 Y HN 0.335 nan 8.280 nan 0.000 0.505 185 D N 0.162 120.530 120.400 -0.052 0.000 2.123 185 D HA -0.206 4.434 4.640 0.000 0.000 0.196 185 D C 2.327 178.541 176.300 -0.144 0.000 0.992 185 D CA 1.206 55.156 54.000 -0.084 0.000 0.833 185 D CB -0.590 40.206 40.800 -0.006 0.000 0.954 185 D HN 0.334 nan 8.370 nan 0.000 0.455 186 L N 1.162 122.291 121.223 -0.157 0.000 2.017 186 L HA -0.135 4.205 4.340 0.000 0.000 0.208 186 L C 2.215 178.850 176.870 -0.392 0.000 1.073 186 L CA 1.371 56.062 54.840 -0.248 0.000 0.745 186 L CB -0.829 41.128 42.059 -0.170 0.000 0.894 186 L HN -0.077 nan 8.230 nan 0.000 0.432 187 V N 0.489 120.216 119.914 -0.312 0.000 2.343 187 V HA -0.297 3.823 4.120 0.000 0.000 0.247 187 V C 2.713 178.684 176.094 -0.205 0.000 1.051 187 V CA 2.086 64.237 62.300 -0.248 0.000 1.036 187 V CB -0.715 31.045 31.823 -0.106 0.000 0.654 187 V HN 0.480 nan 8.190 nan 0.000 0.451 188 K N 0.071 120.279 120.400 -0.320 0.000 2.057 188 K HA -0.269 4.051 4.320 0.000 0.000 0.207 188 K C 1.960 178.501 176.600 -0.097 0.000 1.049 188 K CA 2.075 58.199 56.287 -0.271 0.000 0.931 188 K CB -0.276 31.997 32.500 -0.379 0.000 0.714 188 K HN 0.535 nan 8.250 nan 0.000 0.440 189 D N -0.127 120.244 120.400 -0.047 0.000 2.078 189 D HA -0.191 4.449 4.640 0.000 0.000 0.193 189 D C 1.731 178.142 176.300 0.187 0.000 0.990 189 D CA 1.355 55.398 54.000 0.071 0.000 0.827 189 D CB -0.149 40.720 40.800 0.115 0.000 0.975 189 D HN 0.119 nan 8.370 nan 0.000 0.451 190 F N 1.023 120.913 119.950 -0.099 0.000 2.091 190 F HA -0.126 4.401 4.527 0.000 0.000 0.299 190 F C 2.368 178.112 175.800 -0.093 0.000 1.103 190 F CA 1.035 58.968 58.000 -0.111 0.000 1.228 190 F CB -0.702 38.188 39.000 -0.183 0.000 0.984 190 F HN 0.000 nan 8.300 nan 0.000 0.477 191 K N 0.151 120.613 120.400 0.104 0.000 2.097 191 K HA -0.074 4.246 4.320 0.000 0.000 0.206 191 K C 2.277 178.884 176.600 0.012 0.000 1.049 191 K CA 1.200 57.506 56.287 0.032 0.000 0.933 191 K CB -1.168 31.332 32.500 0.001 0.000 0.717 191 K HN 0.247 nan 8.250 nan 0.000 0.442 192 A N 1.412 124.239 122.820 0.012 0.000 1.902 192 A HA -0.134 4.187 4.320 0.000 0.000 0.217 192 A C 1.977 179.560 177.584 -0.002 0.000 1.181 192 A CA 1.250 53.289 52.037 0.002 0.000 0.623 192 A CB -0.269 18.732 19.000 0.002 0.000 0.818 192 A HN 0.252 nan 8.150 nan 0.000 0.443 193 R N -1.366 119.132 120.500 -0.004 0.000 2.317 193 R HA 0.223 4.563 4.340 0.000 0.000 0.208 193 R C 1.050 177.318 176.300 -0.054 0.000 0.914 193 R CA 0.473 56.554 56.100 -0.031 0.000 1.060 193 R CB -0.024 30.249 30.300 -0.044 0.000 1.015 193 R HN 0.671 nan 8.270 nan 0.000 0.498 194 G N 1.211 109.985 108.800 -0.043 0.000 2.160 194 G HA2 -0.252 3.708 3.960 0.000 0.000 0.251 194 G HA3 -0.252 3.708 3.960 0.000 0.000 0.251 194 G C 0.172 175.021 174.900 -0.084 0.000 1.008 194 G CA 0.048 45.121 45.100 -0.045 0.000 0.724 194 G HN 0.151 nan 8.290 nan 0.000 0.514 195 V N 1.347 121.166 119.914 -0.159 0.000 2.572 195 V HA 0.292 4.412 4.120 0.000 0.000 0.291 195 V C -1.242 174.766 176.094 -0.142 0.000 1.039 195 V CA -1.108 61.024 62.300 -0.280 0.000 1.055 195 V CB 1.122 32.467 31.823 -0.796 0.000 0.969 195 V HN 0.162 nan 8.190 nan 0.000 0.482 196 P HA 0.180 nan 4.420 nan 0.000 0.258 196 P C -0.849 176.510 177.300 0.100 0.000 1.187 196 P CA 0.292 63.428 63.100 0.061 0.000 0.767 196 P CB 0.185 31.955 31.700 0.117 0.000 0.770 197 L N 3.651 124.924 121.223 0.083 0.000 2.751 197 L HA 0.311 4.651 4.340 0.000 0.000 0.261 197 L C -0.582 176.343 176.870 0.091 0.000 0.927 197 L CA 0.353 55.218 54.840 0.043 0.000 0.968 197 L CB 1.708 43.717 42.059 -0.083 0.000 1.432 197 L HN 0.175 nan 8.230 nan 0.000 0.439 198 D N 2.943 123.429 120.400 0.144 0.000 2.498 198 D HA 0.286 4.926 4.640 0.000 0.000 0.223 198 D C -0.086 176.296 176.300 0.136 0.000 1.125 198 D CA 0.663 54.739 54.000 0.128 0.000 0.835 198 D CB 0.925 41.806 40.800 0.134 0.000 1.086 198 D HN 0.606 nan 8.370 nan 0.000 0.510 199 c N -0.818 117.875 118.600 0.155 0.000 3.311 199 c HA 0.788 5.358 4.570 0.000 0.000 0.325 199 c C -0.769 173.397 174.090 0.127 0.000 1.352 199 c CA -0.950 55.474 56.329 0.158 0.000 1.308 199 c CB 1.634 44.257 42.510 0.189 0.000 1.619 199 c HN -0.104 nan 8.230 nan 0.000 0.469 200 V N 1.118 121.087 119.914 0.091 0.000 2.577 200 V HA 0.784 4.904 4.120 0.000 0.000 0.303 200 V C 0.524 176.542 176.094 -0.127 0.000 1.042 200 V CA 0.155 62.397 62.300 -0.096 0.000 0.872 200 V CB 1.746 33.399 31.823 -0.283 0.000 0.998 200 V HN 1.387 nan 8.190 nan 0.000 0.423 201 G N 3.338 112.026 108.800 -0.186 0.000 2.335 201 G HA2 0.630 4.590 3.960 0.000 0.000 0.314 201 G HA3 0.630 4.590 3.960 0.000 0.000 0.314 201 G C -1.044 173.670 174.900 -0.311 0.000 1.129 201 G CA -0.273 44.769 45.100 -0.098 0.000 0.912 201 G HN 0.430 nan 8.290 nan 0.000 0.443 202 F N 1.726 121.650 119.950 -0.044 0.000 2.313 202 F HA 0.275 4.802 4.527 0.000 0.000 0.369 202 F C 1.748 177.519 175.800 -0.049 0.000 1.109 202 F CA -0.631 57.353 58.000 -0.027 0.000 1.132 202 F CB 1.641 40.681 39.000 0.067 0.000 1.291 202 F HN 0.546 nan 8.300 nan 0.000 0.496 203 Q N 1.374 121.170 119.800 -0.006 0.000 2.096 203 Q HA -0.236 4.104 4.340 0.000 0.000 0.208 203 Q C 0.809 176.682 176.000 -0.212 0.000 0.993 203 Q CA 1.853 57.545 55.803 -0.185 0.000 0.862 203 Q CB -0.181 28.468 28.738 -0.149 0.000 0.915 203 Q HN 0.775 nan 8.270 nan 0.000 0.416 204 S N -0.088 115.602 115.700 -0.018 0.000 3.749 204 S HA -0.119 4.351 4.470 0.000 0.000 0.348 204 S C -0.754 173.814 174.600 -0.054 0.000 1.045 204 S CA 0.089 58.300 58.200 0.018 0.000 1.051 204 S CB -1.495 61.782 63.200 0.129 0.000 0.898 204 S HN 0.404 nan 8.310 nan 0.000 0.472 205 H N 1.002 120.120 119.070 0.080 0.000 3.008 205 H HA 0.426 4.982 4.556 0.000 0.000 0.268 205 H C 0.682 176.018 175.328 0.012 0.000 1.323 205 H CA 0.143 56.242 56.048 0.084 0.000 1.401 205 H CB -0.020 29.827 29.762 0.143 0.000 1.556 205 H HN 0.425 nan 8.280 nan 0.000 0.502 206 L N 2.806 124.071 121.223 0.071 0.000 2.376 206 L HA 0.509 4.849 4.340 0.000 0.000 0.267 206 L C 0.537 177.380 176.870 -0.046 0.000 1.035 206 L CA -0.974 53.862 54.840 -0.007 0.000 0.800 206 L CB 1.487 43.524 42.059 -0.038 0.000 1.290 206 L HN 0.271 nan 8.230 nan 0.000 0.462 207 I N 0.574 121.108 120.570 -0.060 0.000 2.493 207 I HA 0.238 4.408 4.170 0.000 0.000 0.298 207 I C -0.041 176.053 176.117 -0.039 0.000 0.998 207 I CA -0.848 60.410 61.300 -0.069 0.000 1.137 207 I CB 2.235 40.187 38.000 -0.080 0.000 1.310 207 I HN 0.219 nan 8.210 nan 0.000 0.445 208 V N 6.621 126.522 119.914 -0.022 0.000 2.694 208 V HA 0.170 4.290 4.120 0.000 0.000 0.306 208 V C 1.147 177.238 176.094 -0.004 0.000 1.054 208 V CA 1.249 63.549 62.300 0.001 0.000 1.161 208 V CB 0.438 32.273 31.823 0.020 0.000 0.916 208 V HN 1.101 nan 8.190 nan 0.000 0.490 209 G N 4.633 113.434 108.800 0.002 0.000 2.221 209 G HA2 -0.259 3.701 3.960 0.000 0.000 0.265 209 G HA3 -0.259 3.701 3.960 0.000 0.000 0.265 209 G C 0.188 175.082 174.900 -0.009 0.000 1.041 209 G CA 0.687 45.786 45.100 -0.001 0.000 0.807 209 G HN 1.055 nan 8.290 nan 0.000 0.502 210 Q N -1.171 118.620 119.800 -0.015 0.000 2.155 210 Q HA 0.293 4.633 4.340 0.000 0.000 0.278 210 Q C 0.069 176.049 176.000 -0.033 0.000 0.851 210 Q CA -0.397 55.392 55.803 -0.023 0.000 1.052 210 Q CB 1.578 30.299 28.738 -0.028 0.000 1.307 210 Q HN 0.303 nan 8.270 nan 0.000 0.403 211 V N 2.577 122.479 119.914 -0.020 0.000 2.508 211 V HA 0.197 4.317 4.120 0.000 0.000 0.281 211 V C -1.954 174.127 176.094 -0.023 0.000 1.041 211 V CA -1.265 61.027 62.300 -0.013 0.000 1.016 211 V CB 0.457 32.304 31.823 0.040 0.000 0.984 211 V HN 0.211 nan 8.190 nan 0.000 0.478 212 P HA 0.094 nan 4.420 nan 0.000 0.264 212 P C 1.048 178.349 177.300 0.002 0.000 1.193 212 P CA 0.258 63.306 63.100 -0.087 0.000 0.763 212 P CB 0.714 32.279 31.700 -0.225 0.000 0.810 213 G N 2.500 111.302 108.800 0.003 0.000 2.509 213 G HA2 -0.161 3.800 3.960 0.000 0.000 0.218 213 G HA3 -0.161 3.800 3.960 0.000 0.000 0.218 213 G C 0.570 175.492 174.900 0.036 0.000 1.124 213 G CA 0.294 45.408 45.100 0.022 0.000 0.776 213 G HN 0.597 nan 8.290 nan 0.000 0.547 214 D N -0.778 119.641 120.400 0.031 0.000 2.463 214 D HA 0.081 4.721 4.640 0.000 0.000 0.224 214 D C 1.391 177.751 176.300 0.100 0.000 1.174 214 D CA -0.902 53.123 54.000 0.041 0.000 0.829 214 D CB -0.767 40.039 40.800 0.011 0.000 0.993 214 D HN 0.330 nan 8.370 nan 0.000 0.497 215 F N 1.511 121.424 119.950 -0.063 0.000 2.065 215 F HA -0.258 4.269 4.527 0.000 0.000 0.298 215 F C 2.574 178.301 175.800 -0.122 0.000 1.112 215 F CA 1.062 59.001 58.000 -0.102 0.000 1.212 215 F CB 0.214 39.149 39.000 -0.109 0.000 0.975 215 F HN -0.022 nan 8.300 nan 0.000 0.476 216 R N 0.582 121.139 120.500 0.095 0.000 2.080 216 R HA -0.272 4.068 4.340 0.000 0.000 0.236 216 R C 2.312 178.618 176.300 0.011 0.000 1.137 216 R CA 2.158 58.239 56.100 -0.031 0.000 0.943 216 R CB -0.804 29.470 30.300 -0.044 0.000 0.846 216 R HN 0.440 nan 8.270 nan 0.000 0.431 217 Q N 0.212 120.031 119.800 0.033 0.000 2.077 217 Q HA -0.250 4.090 4.340 0.000 0.000 0.206 217 Q C 1.816 177.849 176.000 0.055 0.000 0.989 217 Q CA 2.272 58.091 55.803 0.028 0.000 0.853 217 Q CB -0.205 28.541 28.738 0.014 0.000 0.907 217 Q HN 0.325 nan 8.270 nan 0.000 0.418 218 N N -0.060 118.695 118.700 0.091 0.000 2.120 218 N HA -0.135 4.606 4.740 0.000 0.000 0.188 218 N C 1.778 177.445 175.510 0.261 0.000 1.024 218 N CA 1.195 54.349 53.050 0.173 0.000 0.852 218 N CB -0.241 38.350 38.487 0.173 0.000 1.003 218 N HN 0.259 nan 8.380 nan 0.000 0.424 219 L N -0.203 121.066 121.223 0.076 0.000 2.083 219 L HA -0.157 4.183 4.340 0.000 0.000 0.209 219 L C 2.445 179.392 176.870 0.129 0.000 1.083 219 L CA 1.107 55.929 54.840 -0.029 0.000 0.752 219 L CB -0.474 41.455 42.059 -0.216 0.000 0.899 219 L HN 0.301 nan 8.230 nan 0.000 0.433 220 Q N 0.859 120.713 119.800 0.090 0.000 2.079 220 Q HA -0.203 4.137 4.340 0.000 0.000 0.200 220 Q C 2.209 178.284 176.000 0.125 0.000 0.974 220 Q CA 1.692 57.547 55.803 0.086 0.000 0.840 220 Q CB -0.095 28.668 28.738 0.041 0.000 0.898 220 Q HN 0.500 nan 8.270 nan 0.000 0.430 221 R N -1.512 119.066 120.500 0.130 0.000 2.115 221 R HA -0.071 4.270 4.340 0.000 0.000 0.230 221 R C 1.819 178.231 176.300 0.187 0.000 1.111 221 R CA 1.408 57.571 56.100 0.106 0.000 0.976 221 R CB -0.722 29.553 30.300 -0.041 0.000 0.870 221 R HN 0.198 nan 8.270 nan 0.000 0.445 222 F N 1.747 121.849 119.950 0.253 0.000 2.128 222 F HA 0.082 4.609 4.527 0.000 0.000 0.295 222 F C 2.853 178.742 175.800 0.149 0.000 1.100 222 F CA 1.406 59.557 58.000 0.251 0.000 1.260 222 F CB -0.405 38.796 39.000 0.336 0.000 1.009 222 F HN 0.145 nan 8.300 nan 0.000 0.476 223 A N -0.196 122.815 122.820 0.317 0.000 1.940 223 A HA -0.218 4.102 4.320 0.000 0.000 0.219 223 A C 1.736 179.397 177.584 0.128 0.000 1.176 223 A CA 2.099 54.251 52.037 0.192 0.000 0.631 223 A CB -0.819 18.266 19.000 0.141 0.000 0.814 223 A HN 0.290 nan 8.150 nan 0.000 0.446 224 D N -0.262 120.206 120.400 0.114 0.000 2.378 224 D HA -0.021 4.620 4.640 0.000 0.000 0.222 224 D C 1.472 177.801 176.300 0.048 0.000 0.980 224 D CA 0.521 54.564 54.000 0.073 0.000 0.907 224 D CB -0.143 40.697 40.800 0.068 0.000 0.899 224 D HN 0.490 nan 8.370 nan 0.000 0.527 225 L N -0.733 120.513 121.223 0.038 0.000 2.554 225 L HA 0.153 4.493 4.340 0.000 0.000 0.226 225 L C 1.190 178.063 176.870 0.005 0.000 1.137 225 L CA 0.362 55.185 54.840 -0.029 0.000 0.863 225 L CB 0.006 41.989 42.059 -0.127 0.000 0.985 225 L HN 0.087 nan 8.230 nan 0.000 0.451 226 G N 0.993 109.819 108.800 0.043 0.000 2.215 226 G HA2 -0.149 3.811 3.960 0.000 0.000 0.198 226 G HA3 -0.149 3.811 3.960 0.000 0.000 0.198 226 G C -0.190 174.749 174.900 0.065 0.000 1.047 226 G CA -0.019 45.109 45.100 0.047 0.000 0.747 226 G HN 0.225 nan 8.290 nan 0.000 0.495 227 V N -3.556 116.415 119.914 0.095 0.000 3.049 227 V HA 0.857 4.977 4.120 0.000 0.000 0.309 227 V C -0.398 175.779 176.094 0.138 0.000 1.148 227 V CA -1.501 60.867 62.300 0.114 0.000 0.990 227 V CB 2.126 34.023 31.823 0.124 0.000 1.039 227 V HN 0.035 nan 8.190 nan 0.000 0.430 228 D N 1.591 122.072 120.400 0.135 0.000 2.358 228 D HA 0.613 5.253 4.640 0.000 0.000 0.244 228 D C 0.138 176.546 176.300 0.179 0.000 1.163 228 D CA 0.212 54.296 54.000 0.140 0.000 0.945 228 D CB 1.920 42.797 40.800 0.128 0.000 1.152 228 D HN 1.079 nan 8.370 nan 0.000 0.451 229 V N -1.694 118.329 119.914 0.182 0.000 3.040 229 V HA 0.826 4.946 4.120 0.000 0.000 0.312 229 V C -0.546 175.663 176.094 0.192 0.000 1.115 229 V CA -0.936 61.515 62.300 0.252 0.000 0.998 229 V CB 2.484 34.470 31.823 0.272 0.000 1.042 229 V HN 0.594 nan 8.190 nan 0.000 0.433 230 R N 1.820 122.471 120.500 0.252 0.000 2.629 230 R HA 0.624 4.964 4.340 0.000 0.000 0.266 230 R C -2.282 174.127 176.300 0.182 0.000 1.051 230 R CA -0.792 55.395 56.100 0.145 0.000 0.895 230 R CB 2.063 32.408 30.300 0.076 0.000 1.246 230 R HN 0.759 nan 8.270 nan 0.000 0.459 231 I N 2.932 123.555 120.570 0.087 0.000 2.312 231 I HA 0.171 4.342 4.170 0.000 0.000 0.291 231 I C 1.422 177.540 176.117 0.001 0.000 1.031 231 I CA 0.124 61.482 61.300 0.096 0.000 1.293 231 I CB 1.824 39.857 38.000 0.056 0.000 1.403 231 I HN 0.800 nan 8.210 nan 0.000 0.484 232 T N 0.807 115.326 114.554 -0.058 0.000 3.015 232 T HA 0.265 4.615 4.350 0.000 0.000 0.250 232 T C 0.661 175.257 174.700 -0.175 0.000 1.057 232 T CA 0.182 62.170 62.100 -0.187 0.000 1.066 232 T CB 0.038 68.756 68.868 -0.250 0.000 0.959 232 T HN 0.541 nan 8.240 nan 0.000 0.488 233 E N 1.053 121.106 120.200 -0.245 0.000 4.120 233 E HA 0.301 4.651 4.350 0.000 0.000 0.202 233 E C -1.129 175.304 176.600 -0.278 0.000 1.067 233 E CA -0.495 55.701 56.400 -0.340 0.000 1.424 233 E CB 0.765 29.818 29.700 -1.079 0.000 1.164 233 E HN 0.208 nan 8.360 nan 0.000 0.439 234 L N 3.145 124.361 121.223 -0.011 0.000 2.513 234 L HA 0.125 4.465 4.340 0.000 0.000 0.272 234 L C -0.645 176.358 176.870 0.222 0.000 1.187 234 L CA 0.711 55.586 54.840 0.057 0.000 0.895 234 L CB 0.070 42.191 42.059 0.104 0.000 1.147 234 L HN 0.192 nan 8.230 nan 0.000 0.483 235 D N 4.033 124.544 120.400 0.186 0.000 2.745 235 D HA 0.295 4.936 4.640 0.000 0.000 0.221 235 D C -1.005 175.385 176.300 0.149 0.000 1.237 235 D CA -0.346 53.843 54.000 0.315 0.000 0.781 235 D CB 0.199 41.325 40.800 0.543 0.000 1.575 235 D HN 0.395 nan 8.370 nan 0.000 0.482 236 I N 1.173 121.812 120.570 0.115 0.000 2.428 236 I HA 0.318 4.488 4.170 0.000 0.000 0.279 236 I C 0.492 176.651 176.117 0.071 0.000 1.040 236 I CA -0.859 60.460 61.300 0.032 0.000 1.171 236 I CB 1.048 39.006 38.000 -0.069 0.000 1.312 236 I HN 0.140 nan 8.210 nan 0.000 0.470 237 R N 6.766 127.265 120.500 -0.001 0.000 2.585 237 R HA 0.318 4.658 4.340 0.000 0.000 0.275 237 R C -0.267 176.006 176.300 -0.045 0.000 1.018 237 R CA 0.582 56.643 56.100 -0.065 0.000 1.072 237 R CB 0.523 30.681 30.300 -0.238 0.000 0.953 237 R HN 0.674 nan 8.270 nan 0.000 0.419 238 M N 1.575 121.161 119.600 -0.024 0.000 2.631 238 M HA 0.502 4.982 4.480 0.000 0.000 0.288 238 M C -0.913 175.379 176.300 -0.014 0.000 1.260 238 M CA -1.254 54.039 55.300 -0.011 0.000 0.842 238 M CB 1.867 34.477 32.600 0.017 0.000 1.743 238 M HN 0.261 nan 8.290 nan 0.000 0.461 239 R N 1.922 122.416 120.500 -0.010 0.000 2.347 239 R HA 0.411 4.751 4.340 0.000 0.000 0.304 239 R C -0.771 175.531 176.300 0.003 0.000 1.072 239 R CA 0.408 56.505 56.100 -0.005 0.000 0.980 239 R CB 0.394 30.692 30.300 -0.003 0.000 0.986 239 R HN 0.860 nan 8.270 nan 0.000 0.448 240 T N 3.172 117.729 114.554 0.005 0.000 2.918 240 T HA 0.561 4.912 4.350 0.000 0.000 0.283 240 T C -1.784 172.920 174.700 0.007 0.000 1.001 240 T CA -1.457 60.648 62.100 0.008 0.000 1.041 240 T CB 0.960 69.834 68.868 0.010 0.000 1.028 240 T HN 0.572 nan 8.240 nan 0.000 0.511 241 P HA 0.265 nan 4.420 nan 0.000 0.274 241 P C -0.186 177.118 177.300 0.008 0.000 1.256 241 P CA -0.567 62.537 63.100 0.007 0.000 0.795 241 P CB 0.552 32.255 31.700 0.005 0.000 1.038 242 S N -0.041 115.665 115.700 0.009 0.000 2.632 242 S HA 0.539 5.009 4.470 0.000 0.000 0.271 242 S C -0.323 174.282 174.600 0.007 0.000 1.260 242 S CA -0.551 57.655 58.200 0.011 0.000 1.010 242 S CB 0.675 63.884 63.200 0.015 0.000 0.965 242 S HN 0.655 nan 8.310 nan 0.000 0.534 243 D N -0.670 119.734 120.400 0.008 0.000 2.579 243 D HA 0.605 5.245 4.640 0.000 0.000 0.257 243 D C 0.817 177.120 176.300 0.004 0.000 1.176 243 D CA -0.444 53.559 54.000 0.005 0.000 0.914 243 D CB 0.836 41.639 40.800 0.004 0.000 1.431 243 D HN 0.541 nan 8.370 nan 0.000 0.454 244 A N 0.259 123.080 122.820 0.002 0.000 1.903 244 A HA -0.204 4.116 4.320 0.000 0.000 0.219 244 A C 1.940 179.526 177.584 0.003 0.000 1.191 244 A CA 2.771 54.809 52.037 0.000 0.000 0.638 244 A CB -1.536 17.463 19.000 -0.001 0.000 0.823 244 A HN 0.672 nan 8.150 nan 0.000 0.451 245 T N -0.162 114.395 114.554 0.004 0.000 2.684 245 T HA -0.161 4.189 4.350 0.000 0.000 0.267 245 T C 1.940 176.646 174.700 0.010 0.000 1.036 245 T CA 1.958 64.062 62.100 0.006 0.000 1.148 245 T CB -0.242 68.629 68.868 0.005 0.000 0.863 245 T HN 0.590 nan 8.240 nan 0.000 0.436 246 K N 0.617 121.024 120.400 0.012 0.000 2.148 246 K HA 0.133 4.453 4.320 0.000 0.000 0.204 246 K C 2.171 178.787 176.600 0.027 0.000 1.050 246 K CA 0.729 57.027 56.287 0.018 0.000 0.942 246 K CB -0.227 32.282 32.500 0.016 0.000 0.724 246 K HN 0.267 nan 8.250 nan 0.000 0.446 247 L N 0.148 121.384 121.223 0.020 0.000 2.156 247 L HA -0.113 4.227 4.340 0.000 0.000 0.208 247 L C 2.481 179.363 176.870 0.020 0.000 1.095 247 L CA 0.895 55.748 54.840 0.021 0.000 0.770 247 L CB -0.472 41.590 42.059 0.005 0.000 0.914 247 L HN 0.204 nan 8.230 nan 0.000 0.439 248 A N -0.276 122.553 122.820 0.014 0.000 1.873 248 A HA -0.166 4.154 4.320 0.000 0.000 0.215 248 A C 2.362 179.961 177.584 0.024 0.000 1.186 248 A CA 2.151 54.195 52.037 0.012 0.000 0.616 248 A CB -0.856 18.148 19.000 0.006 0.000 0.823 248 A HN 0.338 nan 8.150 nan 0.000 0.442 249 T N -0.277 114.293 114.554 0.027 0.000 2.684 249 T HA -0.229 4.121 4.350 0.000 0.000 0.267 249 T C 2.083 176.817 174.700 0.057 0.000 1.036 249 T CA 1.698 63.817 62.100 0.032 0.000 1.148 249 T CB -0.329 68.553 68.868 0.024 0.000 0.863 249 T HN 0.647 nan 8.240 nan 0.000 0.436 250 Q N 0.666 120.512 119.800 0.078 0.000 2.112 250 Q HA -0.173 4.167 4.340 0.000 0.000 0.206 250 Q C 2.436 178.568 176.000 0.220 0.000 0.987 250 Q CA 1.658 57.552 55.803 0.152 0.000 0.858 250 Q CB -0.321 28.516 28.738 0.165 0.000 0.905 250 Q HN 0.563 nan 8.270 nan 0.000 0.420 251 A N 0.630 123.521 122.820 0.118 0.000 1.902 251 A HA -0.099 4.221 4.320 0.000 0.000 0.217 251 A C 2.287 179.923 177.584 0.087 0.000 1.181 251 A CA 1.656 53.740 52.037 0.080 0.000 0.623 251 A CB -0.986 18.019 19.000 0.008 0.000 0.818 251 A HN 0.570 nan 8.150 nan 0.000 0.443 252 A N -0.036 122.819 122.820 0.058 0.000 1.972 252 A HA -0.168 4.152 4.320 0.000 0.000 0.219 252 A C 1.743 179.354 177.584 0.046 0.000 1.169 252 A CA 1.836 53.895 52.037 0.036 0.000 0.635 252 A CB -0.500 18.513 19.000 0.021 0.000 0.810 252 A HN 0.491 nan 8.150 nan 0.000 0.446 253 D N -1.235 119.207 120.400 0.069 0.000 2.084 253 D HA -0.136 4.504 4.640 0.000 0.000 0.196 253 D C 1.684 178.002 176.300 0.029 0.000 0.985 253 D CA 1.329 55.352 54.000 0.038 0.000 0.826 253 D CB -0.530 40.281 40.800 0.017 0.000 0.978 253 D HN 0.572 nan 8.370 nan 0.000 0.456 254 Y N 1.382 121.682 120.300 0.000 0.000 2.193 254 Y HA -0.216 4.334 4.550 0.000 0.000 0.285 254 Y C 2.505 178.359 175.900 -0.077 0.000 1.166 254 Y CA 1.479 59.570 58.100 -0.015 0.000 1.181 254 Y CB -0.086 38.364 38.460 -0.016 0.000 0.976 254 Y HN -0.098 nan 8.280 nan 0.000 0.520 255 K N 0.599 121.042 120.400 0.070 0.000 2.026 255 K HA -0.224 4.096 4.320 0.000 0.000 0.208 255 K C 1.950 178.506 176.600 -0.073 0.000 1.048 255 K CA 1.769 58.034 56.287 -0.037 0.000 0.929 255 K CB -0.087 32.392 32.500 -0.033 0.000 0.713 255 K HN 0.203 nan 8.250 nan 0.000 0.439 256 K N 0.152 120.528 120.400 -0.039 0.000 2.032 256 K HA -0.152 4.169 4.320 0.000 0.000 0.209 256 K C 2.058 178.601 176.600 -0.096 0.000 1.048 256 K CA 1.776 58.035 56.287 -0.046 0.000 0.927 256 K CB -0.226 32.277 32.500 0.004 0.000 0.712 256 K HN -0.002 nan 8.250 nan 0.000 0.441 257 V N 1.148 121.007 119.914 -0.090 0.000 2.261 257 V HA -0.238 3.882 4.120 0.000 0.000 0.246 257 V C 2.330 178.238 176.094 -0.309 0.000 1.047 257 V CA 1.670 63.854 62.300 -0.193 0.000 1.015 257 V CB -0.422 31.349 31.823 -0.087 0.000 0.642 257 V HN 0.099 nan 8.190 nan 0.000 0.446 258 V N -0.569 119.191 119.914 -0.257 0.000 2.407 258 V HA -0.331 3.789 4.120 0.000 0.000 0.248 258 V C 2.446 178.327 176.094 -0.356 0.000 1.055 258 V CA 2.059 64.126 62.300 -0.388 0.000 1.049 258 V CB -0.770 30.710 31.823 -0.571 0.000 0.662 258 V HN 0.580 nan 8.190 nan 0.000 0.455 259 Q N -0.412 119.228 119.800 -0.267 0.000 2.084 259 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 259 Q C 2.452 178.331 176.000 -0.203 0.000 0.978 259 Q CA 1.706 57.388 55.803 -0.202 0.000 0.844 259 Q CB -0.378 28.275 28.738 -0.142 0.000 0.898 259 Q HN 0.691 nan 8.270 nan 0.000 0.426 260 A N 0.255 122.916 122.820 -0.265 0.000 1.902 260 A HA -0.238 4.082 4.320 0.000 0.000 0.217 260 A C 2.306 179.703 177.584 -0.312 0.000 1.181 260 A CA 1.504 53.354 52.037 -0.312 0.000 0.623 260 A CB -1.226 17.453 19.000 -0.536 0.000 0.818 260 A HN 0.599 nan 8.150 nan 0.000 0.443 261 c N -0.815 117.578 118.600 -0.345 0.000 2.446 261 c HA -0.077 4.493 4.570 0.000 0.000 0.277 261 c C 2.711 176.724 174.090 -0.129 0.000 1.275 261 c CA 1.534 57.720 56.329 -0.239 0.000 1.727 261 c CB -1.067 41.319 42.510 -0.206 0.000 2.010 261 c HN 0.585 nan 8.230 nan 0.000 0.486 262 M N 0.274 119.796 119.600 -0.131 0.000 2.213 262 M HA -0.127 4.353 4.480 0.000 0.000 0.263 262 M C 1.963 178.232 176.300 -0.052 0.000 1.062 262 M CA 1.581 56.843 55.300 -0.063 0.000 1.105 262 M CB -1.259 31.293 32.600 -0.079 0.000 1.385 262 M HN 0.579 nan 8.290 nan 0.000 0.417 263 Q N -0.419 119.334 119.800 -0.078 0.000 2.444 263 Q HA 0.093 4.434 4.340 0.000 0.000 0.206 263 Q C -0.210 175.764 176.000 -0.044 0.000 0.948 263 Q CA 0.088 55.857 55.803 -0.057 0.000 0.946 263 Q CB 0.440 29.139 28.738 -0.066 0.000 1.027 263 Q HN 0.208 nan 8.270 nan 0.000 0.513 264 V N 0.641 120.526 119.914 -0.048 0.000 2.350 264 V HA 0.044 4.164 4.120 0.000 0.000 0.285 264 V C 1.049 177.143 176.094 -0.001 0.000 1.014 264 V CA -0.191 62.094 62.300 -0.025 0.000 0.831 264 V CB 1.403 33.201 31.823 -0.042 0.000 1.000 264 V HN 0.124 nan 8.190 nan 0.000 0.433 265 T N 3.785 118.346 114.554 0.012 0.000 2.822 265 T HA -0.151 4.199 4.350 0.000 0.000 0.270 265 T C 1.659 176.381 174.700 0.036 0.000 1.064 265 T CA 1.672 63.786 62.100 0.024 0.000 1.131 265 T CB -0.152 68.731 68.868 0.024 0.000 0.858 265 T HN 0.551 nan 8.240 nan 0.000 0.483 266 R N -0.060 120.466 120.500 0.044 0.000 2.317 266 R HA 0.185 4.525 4.340 0.000 0.000 0.208 266 R C 0.648 176.988 176.300 0.067 0.000 0.914 266 R CA -0.100 56.037 56.100 0.063 0.000 1.060 266 R CB -0.750 29.599 30.300 0.080 0.000 1.015 266 R HN 0.333 nan 8.270 nan 0.000 0.498 267 c N 2.838 121.464 118.600 0.043 0.000 2.416 267 c HA 0.118 4.688 4.570 0.000 0.000 0.355 267 c C 1.737 175.865 174.090 0.063 0.000 1.211 267 c CA -0.695 55.657 56.329 0.037 0.000 1.699 267 c CB 0.137 42.632 42.510 -0.025 0.000 2.310 267 c HN 0.422 nan 8.230 nan 0.000 0.539 268 Q N 3.645 123.494 119.800 0.083 0.000 2.226 268 Q HA 0.154 4.494 4.340 0.000 0.000 0.204 268 Q C 1.181 177.247 176.000 0.111 0.000 0.975 268 Q CA 1.398 57.256 55.803 0.092 0.000 0.866 268 Q CB -0.213 28.584 28.738 0.099 0.000 0.915 268 Q HN 1.116 nan 8.270 nan 0.000 0.440 269 G N -1.591 107.281 108.800 0.120 0.000 2.352 269 G HA2 0.229 4.189 3.960 0.000 0.000 0.283 269 G HA3 0.229 4.189 3.960 0.000 0.000 0.283 269 G C -1.788 173.220 174.900 0.181 0.000 1.308 269 G CA -0.512 44.708 45.100 0.200 0.000 0.892 269 G HN -0.052 nan 8.290 nan 0.000 0.504 270 V N 0.141 120.243 119.914 0.314 0.000 2.656 270 V HA 0.783 4.903 4.120 0.000 0.000 0.307 270 V C -0.236 175.994 176.094 0.226 0.000 1.051 270 V CA -0.502 61.959 62.300 0.268 0.000 0.893 270 V CB 1.978 34.007 31.823 0.343 0.000 0.999 270 V HN 0.933 nan 8.190 nan 0.000 0.426 271 T N 3.778 118.381 114.554 0.082 0.000 2.812 271 T HA 0.526 4.876 4.350 0.000 0.000 0.282 271 T C -0.385 174.371 174.700 0.093 0.000 0.990 271 T CA -0.426 61.671 62.100 -0.005 0.000 0.960 271 T CB 1.524 70.334 68.868 -0.098 0.000 0.948 271 T HN 0.672 nan 8.240 nan 0.000 0.438 272 V N 1.211 121.197 119.914 0.119 0.000 2.567 272 V HA 0.467 4.587 4.120 0.000 0.000 0.289 272 V C 0.292 176.582 176.094 0.326 0.000 1.049 272 V CA -1.112 61.366 62.300 0.297 0.000 0.969 272 V CB 1.237 33.321 31.823 0.435 0.000 0.995 272 V HN 1.012 nan 8.190 nan 0.000 0.471 273 W N 5.367 126.756 121.300 0.148 0.000 1.303 273 W HA 0.519 5.179 4.660 0.000 0.000 0.478 273 W C 0.651 177.315 176.519 0.241 0.000 0.604 273 W CA 0.754 58.184 57.345 0.141 0.000 2.319 273 W CB -0.103 29.484 29.460 0.211 0.000 1.443 273 W HN 1.265 nan 8.180 nan 0.000 0.249 274 G N 0.980 109.833 108.800 0.089 0.000 2.381 274 G HA2 -0.171 3.789 3.960 0.000 0.000 0.672 274 G HA3 -0.171 3.789 3.960 0.000 0.000 0.672 274 G C -0.264 174.781 174.900 0.242 0.000 1.324 274 G CA -0.619 44.567 45.100 0.143 0.000 0.975 274 G HN 0.201 nan 8.290 nan 0.000 0.593 275 I N -0.588 120.112 120.570 0.217 0.000 3.136 275 I HA 0.241 4.411 4.170 0.000 0.000 0.262 275 I C 1.500 177.847 176.117 0.383 0.000 1.132 275 I CA 1.017 62.445 61.300 0.214 0.000 1.450 275 I CB 0.680 38.534 38.000 -0.242 0.000 1.315 275 I HN 0.601 nan 8.210 nan 0.000 0.460 276 T N -0.477 114.244 114.554 0.278 0.000 2.888 276 T HA 0.157 4.507 4.350 0.000 0.000 0.284 276 T C 0.354 175.117 174.700 0.104 0.000 1.017 276 T CA -0.585 61.603 62.100 0.148 0.000 1.022 276 T CB 1.338 70.063 68.868 -0.239 0.000 1.013 276 T HN 0.035 nan 8.240 nan 0.000 0.465 277 D N 2.056 122.491 120.400 0.059 0.000 2.263 277 D HA -0.071 4.569 4.640 0.000 0.000 0.208 277 D C 1.770 178.052 176.300 -0.031 0.000 0.971 277 D CA 0.826 54.861 54.000 0.058 0.000 0.867 277 D CB 0.120 40.946 40.800 0.043 0.000 0.929 277 D HN 0.648 nan 8.370 nan 0.000 0.492 278 K N -0.179 120.091 120.400 -0.215 0.000 2.211 278 K HA -0.169 4.152 4.320 0.000 0.000 0.204 278 K C 0.997 177.400 176.600 -0.327 0.000 1.047 278 K CA 1.175 57.223 56.287 -0.399 0.000 0.935 278 K CB 0.021 32.055 32.500 -0.777 0.000 0.728 278 K HN 0.301 nan 8.250 nan 0.000 0.452 279 Y N -0.528 119.826 120.300 0.090 0.000 2.500 279 Y HA 0.175 4.725 4.550 0.000 0.000 0.246 279 Y C 0.643 176.651 175.900 0.179 0.000 1.146 279 Y CA -0.876 57.298 58.100 0.124 0.000 1.230 279 Y CB 0.941 39.483 38.460 0.136 0.000 1.214 279 Y HN -0.084 nan 8.280 nan 0.000 0.526 280 S N 2.031 117.923 115.700 0.319 0.000 2.561 280 S HA -0.141 4.329 4.470 0.000 0.000 0.294 280 S C 1.089 175.920 174.600 0.384 0.000 1.294 280 S CA 0.004 58.429 58.200 0.375 0.000 1.055 280 S CB 0.304 63.681 63.200 0.295 0.000 0.819 280 S HN 0.627 nan 8.310 nan 0.000 0.503 281 W N 5.575 127.032 121.300 0.261 0.000 2.800 281 W HA 0.068 4.728 4.660 0.001 0.000 0.249 281 W C 0.991 177.641 176.519 0.219 0.000 1.294 281 W CA 0.514 58.002 57.345 0.237 0.000 1.402 281 W CB -1.771 27.872 29.460 0.306 0.000 1.126 281 W HN 0.471 nan 8.180 nan 0.000 0.652 282 V N 3.356 123.002 119.914 -0.447 0.000 2.220 282 V HA -0.266 3.854 4.120 0.000 0.000 0.246 282 V C 0.070 176.082 176.094 -0.137 0.000 1.049 282 V CA 2.813 64.842 62.300 -0.451 0.000 1.003 282 V CB -2.194 29.496 31.823 -0.221 0.000 0.634 282 V HN -0.063 nan 8.190 nan 0.000 0.444 283 P HA -0.190 nan 4.420 nan 0.000 0.217 283 P C 1.062 178.346 177.300 -0.027 0.000 1.158 283 P CA 1.928 65.025 63.100 -0.005 0.000 0.887 283 P CB -0.116 31.596 31.700 0.021 0.000 0.792 284 D N -1.808 118.575 120.400 -0.028 0.000 2.312 284 D HA -0.052 4.588 4.640 0.000 0.000 0.211 284 D C 1.735 177.966 176.300 -0.115 0.000 0.964 284 D CA 0.753 54.733 54.000 -0.033 0.000 0.877 284 D CB -0.215 40.599 40.800 0.024 0.000 0.924 284 D HN 0.088 nan 8.370 nan 0.000 0.515 285 V N -0.621 119.140 119.914 -0.256 0.000 3.085 285 V HA 0.073 4.193 4.120 0.000 0.000 0.245 285 V C 0.188 175.844 176.094 -0.731 0.000 1.114 285 V CA 0.493 62.470 62.300 -0.539 0.000 1.108 285 V CB 0.151 31.450 31.823 -0.874 0.000 0.798 285 V HN -0.035 nan 8.190 nan 0.000 0.471 286 F N 1.235 121.056 119.950 -0.216 0.000 2.451 286 F HA 0.506 5.033 4.527 0.000 0.000 0.367 286 F C -2.564 173.172 175.800 -0.108 0.000 1.100 286 F CA -3.026 54.876 58.000 -0.164 0.000 1.171 286 F CB 0.348 39.219 39.000 -0.214 0.000 1.405 286 F HN -0.026 nan 8.300 nan 0.000 0.482 287 P HA 0.081 nan 4.420 nan 0.000 0.261 287 P C 0.945 178.269 177.300 0.040 0.000 1.173 287 P CA 1.231 64.347 63.100 0.026 0.000 0.760 287 P CB 0.593 32.299 31.700 0.010 0.000 0.783 288 G N 1.715 110.531 108.800 0.027 0.000 2.179 288 G HA2 -0.248 3.713 3.960 0.000 0.000 0.260 288 G HA3 -0.248 3.713 3.960 0.000 0.000 0.260 288 G C -0.007 174.904 174.900 0.018 0.000 0.977 288 G CA -0.102 45.010 45.100 0.021 0.000 0.641 288 G HN 0.557 nan 8.290 nan 0.000 0.533 289 E N -0.774 119.443 120.200 0.028 0.000 2.263 289 E HA 0.679 5.029 4.350 0.000 0.000 0.264 289 E C 0.535 177.138 176.600 0.005 0.000 0.923 289 E CA -0.197 56.206 56.400 0.004 0.000 0.802 289 E CB 2.040 31.725 29.700 -0.024 0.000 1.228 289 E HN 0.869 nan 8.360 nan 0.000 0.417 290 G N -0.062 108.735 108.800 -0.006 0.000 2.399 290 G HA2 0.347 4.307 3.960 0.000 0.000 0.256 290 G HA3 0.347 4.307 3.960 0.000 0.000 0.256 290 G C -0.897 174.026 174.900 0.038 0.000 1.236 290 G CA 0.088 45.196 45.100 0.014 0.000 0.914 290 G HN 0.946 nan 8.290 nan 0.000 0.482 291 A N -1.541 121.313 122.820 0.056 0.000 2.640 291 A HA 0.182 4.503 4.320 0.000 0.000 0.300 291 A C 1.559 179.211 177.584 0.113 0.000 1.499 291 A CA 2.117 54.197 52.037 0.072 0.000 0.759 291 A CB -1.542 17.486 19.000 0.047 0.000 1.048 291 A HN 2.560 nan 8.150 nan 0.000 0.450 292 A N -1.021 121.892 122.820 0.156 0.000 2.308 292 A HA 0.576 4.896 4.320 0.000 0.000 0.217 292 A C 0.878 178.676 177.584 0.358 0.000 1.216 292 A CA 0.704 52.880 52.037 0.230 0.000 0.864 292 A CB 0.113 19.236 19.000 0.204 0.000 0.902 292 A HN 0.737 nan 8.150 nan 0.000 0.499 293 L N -1.727 119.682 121.223 0.310 0.000 2.397 293 L HA 0.289 4.629 4.340 0.000 0.000 0.266 293 L C 1.527 178.506 176.870 0.182 0.000 1.040 293 L CA -0.717 54.336 54.840 0.355 0.000 0.800 293 L CB 1.197 43.481 42.059 0.375 0.000 1.324 293 L HN -0.024 nan 8.230 nan 0.000 0.469 294 V N -1.058 118.950 119.914 0.157 0.000 2.667 294 V HA -0.083 4.037 4.120 0.000 0.000 0.252 294 V C 0.216 176.170 176.094 -0.234 0.000 1.065 294 V CA 0.964 63.156 62.300 -0.181 0.000 1.083 294 V CB -0.304 31.358 31.823 -0.269 0.000 0.692 294 V HN 0.448 nan 8.190 nan 0.000 0.468 295 W N 0.919 122.278 121.300 0.098 0.000 2.689 295 W HA 0.413 5.073 4.660 0.000 0.000 0.340 295 W C -0.404 176.112 176.519 -0.004 0.000 1.060 295 W CA -0.967 56.414 57.345 0.061 0.000 1.218 295 W CB 1.576 31.108 29.460 0.119 0.000 1.410 295 W HN 0.245 nan 8.180 nan 0.000 0.528 296 D N -0.022 120.467 120.400 0.149 0.000 2.478 296 D HA 0.334 4.974 4.640 0.000 0.000 0.269 296 D C 1.138 177.382 176.300 -0.094 0.000 1.232 296 D CA -0.415 53.603 54.000 0.030 0.000 1.059 296 D CB 0.069 40.875 40.800 0.009 0.000 1.104 296 D HN 0.270 nan 8.370 nan 0.000 0.566 297 A N -0.475 122.265 122.820 -0.134 0.000 2.076 297 A HA -0.111 4.209 4.320 0.000 0.000 0.220 297 A C 1.902 179.303 177.584 -0.306 0.000 1.160 297 A CA 1.512 53.398 52.037 -0.251 0.000 0.653 297 A CB -0.710 18.196 19.000 -0.157 0.000 0.801 297 A HN 0.425 nan 8.150 nan 0.000 0.455 298 S N -2.525 113.082 115.700 -0.154 0.000 2.577 298 S HA 0.293 4.763 4.470 0.000 0.000 0.219 298 S C -0.289 174.367 174.600 0.093 0.000 0.962 298 S CA -0.275 57.901 58.200 -0.040 0.000 0.921 298 S CB -0.460 62.752 63.200 0.019 0.000 0.789 298 S HN 0.585 nan 8.310 nan 0.000 0.497 299 Y N -0.319 120.036 120.300 0.092 0.000 4.032 299 Y HA -0.300 4.251 4.550 0.000 0.000 0.230 299 Y C 0.541 176.603 175.900 0.270 0.000 1.202 299 Y CA 0.171 58.362 58.100 0.152 0.000 1.878 299 Y CB -2.090 36.385 38.460 0.026 0.000 1.586 299 Y HN 0.377 nan 8.280 nan 0.000 0.673 300 A N 0.721 123.717 122.820 0.294 0.000 2.301 300 A HA 0.591 4.912 4.320 0.000 0.000 0.312 300 A C 0.190 177.826 177.584 0.087 0.000 1.182 300 A CA -0.882 51.261 52.037 0.178 0.000 0.826 300 A CB 0.577 19.617 19.000 0.068 0.000 1.134 300 A HN 0.288 nan 8.150 nan 0.000 0.501 301 K N 2.316 122.657 120.400 -0.099 0.000 2.451 301 K HA 0.116 4.436 4.320 0.000 0.000 0.280 301 K C -0.051 176.390 176.600 -0.265 0.000 1.020 301 K CA 0.460 56.474 56.287 -0.456 0.000 1.008 301 K CB 0.578 32.712 32.500 -0.610 0.000 0.917 301 K HN 0.617 nan 8.250 nan 0.000 0.478 302 K N 3.106 123.339 120.400 -0.278 0.000 2.177 302 K HA 0.146 4.466 4.320 0.000 0.000 0.238 302 K C -1.816 174.699 176.600 -0.143 0.000 1.015 302 K CA -2.010 54.183 56.287 -0.157 0.000 0.922 302 K CB 0.486 32.910 32.500 -0.126 0.000 1.127 302 K HN 0.157 nan 8.250 nan 0.000 0.469 303 P HA -0.231 nan 4.420 nan 0.000 0.217 303 P C 0.863 178.101 177.300 -0.103 0.000 1.148 303 P CA 1.428 64.485 63.100 -0.072 0.000 0.828 303 P CB 0.079 31.754 31.700 -0.042 0.000 0.783 304 A N -1.564 121.152 122.820 -0.174 0.000 1.978 304 A HA -0.260 4.060 4.320 0.000 0.000 0.220 304 A C 2.179 179.564 177.584 -0.332 0.000 1.170 304 A CA 1.504 53.355 52.037 -0.311 0.000 0.636 304 A CB -1.834 16.760 19.000 -0.678 0.000 0.810 304 A HN 0.184 nan 8.150 nan 0.000 0.448 305 Y N 0.543 120.586 120.300 -0.428 0.000 2.030 305 Y HA -0.212 4.338 4.550 0.000 0.000 0.274 305 Y C 2.717 178.450 175.900 -0.278 0.000 1.153 305 Y CA 1.984 59.823 58.100 -0.435 0.000 1.115 305 Y CB -0.615 37.541 38.460 -0.507 0.000 0.969 305 Y HN 0.308 nan 8.280 nan 0.000 0.488 306 A N 0.260 123.067 122.820 -0.021 0.000 1.978 306 A HA -0.155 4.165 4.320 0.000 0.000 0.220 306 A C 2.349 179.850 177.584 -0.138 0.000 1.170 306 A CA 1.883 53.889 52.037 -0.052 0.000 0.636 306 A CB -1.480 17.525 19.000 0.010 0.000 0.810 306 A HN 0.657 nan 8.150 nan 0.000 0.448 307 A N -0.632 122.103 122.820 -0.142 0.000 1.898 307 A HA 0.033 4.353 4.320 0.000 0.000 0.216 307 A C 2.222 179.702 177.584 -0.172 0.000 1.181 307 A CA 1.694 53.659 52.037 -0.119 0.000 0.620 307 A CB -0.844 18.116 19.000 -0.067 0.000 0.819 307 A HN 0.369 nan 8.150 nan 0.000 0.442 308 V N -0.504 119.257 119.914 -0.254 0.000 2.307 308 V HA -0.292 3.828 4.120 0.000 0.000 0.245 308 V C 2.577 178.492 176.094 -0.299 0.000 1.045 308 V CA 2.365 64.474 62.300 -0.319 0.000 1.024 308 V CB -0.695 30.886 31.823 -0.403 0.000 0.651 308 V HN 0.673 nan 8.190 nan 0.000 0.449 309 M N 0.439 119.827 119.600 -0.354 0.000 2.106 309 M HA -0.233 4.247 4.480 0.000 0.000 0.259 309 M C 1.977 178.207 176.300 -0.117 0.000 1.068 309 M CA 1.991 57.142 55.300 -0.250 0.000 1.100 309 M CB -0.511 31.915 32.600 -0.291 0.000 1.351 309 M HN 0.417 nan 8.290 nan 0.000 0.404 310 E N -0.465 119.660 120.200 -0.125 0.000 2.072 310 E HA -0.115 4.235 4.350 0.000 0.000 0.191 310 E C 2.057 178.604 176.600 -0.088 0.000 0.985 310 E CA 1.111 57.461 56.400 -0.084 0.000 0.801 310 E CB -0.400 29.254 29.700 -0.078 0.000 0.750 310 E HN 0.661 nan 8.360 nan 0.000 0.452 311 A N 1.254 123.984 122.820 -0.150 0.000 1.908 311 A HA -0.126 4.194 4.320 0.000 0.000 0.218 311 A C 1.081 178.552 177.584 -0.187 0.000 1.181 311 A CA 0.945 52.860 52.037 -0.204 0.000 0.627 311 A CB -0.638 18.173 19.000 -0.315 0.000 0.818 311 A HN 0.102 nan 8.150 nan 0.000 0.445 312 F N 0.000 119.865 119.950 -0.141 0.000 2.286 312 F HA 0.000 4.527 4.527 0.000 0.000 0.279 312 F CA 0.000 57.922 58.000 -0.129 0.000 1.383 312 F CB 0.000 38.890 39.000 -0.183 0.000 1.145 312 F HN 0.000 nan 8.300 nan 0.000 0.574