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 3cui_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 AFGA 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 0.001 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 1 A CB 0.000 18.973 19.000 -0.045 0.000 0.831 2 T N -2.070 112.492 114.554 0.014 0.000 3.043 2 T HA 0.489 4.839 4.350 0.000 0.000 0.272 2 T C 0.551 175.309 174.700 0.097 0.000 0.990 2 T CA 0.938 63.067 62.100 0.048 0.000 0.897 2 T CB -0.336 68.552 68.868 0.033 0.000 1.111 2 T HN 1.985 nan 8.240 nan 0.000 0.529 3 T N -1.185 113.401 114.554 0.053 0.000 2.864 3 T HA 0.624 4.974 4.350 0.000 0.000 0.299 3 T C 0.859 175.496 174.700 -0.105 0.000 1.166 3 T CA -1.005 61.137 62.100 0.071 0.000 1.007 3 T CB 1.308 70.206 68.868 0.050 0.000 1.219 3 T HN -0.027 nan 8.240 nan 0.000 0.506 4 L N 0.558 121.640 121.223 -0.235 0.000 2.141 4 L HA 0.018 4.358 4.340 0.000 0.000 0.209 4 L C 2.888 179.573 176.870 -0.309 0.000 1.094 4 L CA 1.356 55.938 54.840 -0.430 0.000 0.763 4 L CB -0.507 41.182 42.059 -0.617 0.000 0.908 4 L HN 0.823 nan 8.230 nan 0.000 0.437 5 K N 0.893 121.203 120.400 -0.150 0.000 2.032 5 K HA -0.225 4.095 4.320 0.000 0.000 0.209 5 K C 1.903 178.423 176.600 -0.133 0.000 1.048 5 K CA 1.717 57.950 56.287 -0.089 0.000 0.927 5 K CB 0.004 32.487 32.500 -0.029 0.000 0.712 5 K HN 0.311 nan 8.250 nan 0.000 0.441 6 E N -0.018 120.116 120.200 -0.109 0.000 2.085 6 E HA -0.210 4.140 4.350 0.000 0.000 0.194 6 E C 1.979 178.492 176.600 -0.144 0.000 0.994 6 E CA 1.175 57.516 56.400 -0.098 0.000 0.801 6 E CB -0.153 29.513 29.700 -0.058 0.000 0.743 6 E HN 0.465 nan 8.360 nan 0.000 0.453 7 A N 1.423 124.125 122.820 -0.196 0.000 1.877 7 A HA -0.126 4.194 4.320 0.000 0.000 0.216 7 A C 2.384 179.740 177.584 -0.380 0.000 1.186 7 A CA 1.787 53.700 52.037 -0.207 0.000 0.620 7 A CB -0.703 18.201 19.000 -0.159 0.000 0.822 7 A HN 0.302 nan 8.150 nan 0.000 0.443 8 A N -0.135 122.247 122.820 -0.729 0.000 1.873 8 A HA -0.147 4.173 4.320 0.000 0.000 0.215 8 A C 1.797 179.145 177.584 -0.392 0.000 1.186 8 A CA 1.841 53.279 52.037 -0.998 0.000 0.616 8 A CB -0.670 17.716 19.000 -1.023 0.000 0.823 8 A HN 0.440 nan 8.150 nan 0.000 0.442 9 D N -0.106 120.151 120.400 -0.239 0.000 2.106 9 D HA -0.142 4.498 4.640 0.000 0.000 0.191 9 D C 2.061 178.304 176.300 -0.094 0.000 0.997 9 D CA 1.762 55.690 54.000 -0.119 0.000 0.834 9 D CB -0.825 39.926 40.800 -0.081 0.000 0.956 9 D HN 0.432 nan 8.370 nan 0.000 0.448 10 G N 0.287 109.027 108.800 -0.100 0.000 2.432 10 G HA2 -0.137 3.823 3.960 0.000 0.000 0.219 10 G HA3 -0.137 3.823 3.960 0.000 0.000 0.219 10 G C 1.515 176.393 174.900 -0.038 0.000 1.135 10 G CA 0.990 46.056 45.100 -0.057 0.000 0.767 10 G HN 0.410 nan 8.290 nan 0.000 0.550 11 A N -0.215 122.575 122.820 -0.050 0.000 2.208 11 A HA 0.457 4.777 4.320 0.000 0.000 0.209 11 A C 1.989 179.584 177.584 0.018 0.000 1.161 11 A CA 1.263 53.309 52.037 0.015 0.000 0.782 11 A CB -0.467 18.598 19.000 0.107 0.000 0.816 11 A HN 1.580 nan 8.150 nan 0.000 0.477 12 G N -0.632 108.159 108.800 -0.014 0.000 2.198 12 G HA2 -0.222 3.738 3.960 0.000 0.000 0.257 12 G HA3 -0.222 3.738 3.960 0.000 0.000 0.257 12 G C 0.060 174.973 174.900 0.022 0.000 1.042 12 G CA 0.466 45.568 45.100 0.003 0.000 0.791 12 G HN 0.510 nan 8.290 nan 0.000 0.502 13 R N -0.540 119.962 120.500 0.002 0.000 2.905 13 R HA 0.559 4.899 4.340 0.000 0.000 0.260 13 R C -0.940 175.373 176.300 0.021 0.000 1.086 13 R CA -1.002 55.132 56.100 0.057 0.000 0.978 13 R CB 0.745 31.160 30.300 0.193 0.000 1.215 13 R HN 0.143 nan 8.270 nan 0.000 0.480 14 D N 0.798 121.260 120.400 0.104 0.000 2.210 14 D HA 0.308 4.948 4.640 0.000 0.000 0.249 14 D C -0.838 175.615 176.300 0.255 0.000 1.062 14 D CA 0.050 54.125 54.000 0.126 0.000 0.891 14 D CB 0.992 41.863 40.800 0.118 0.000 1.186 14 D HN 0.144 nan 8.370 nan 0.000 0.432 15 F N 1.367 121.358 119.950 0.068 0.000 2.553 15 F HA 0.525 5.052 4.527 0.000 0.000 0.335 15 F C -0.040 175.983 175.800 0.371 0.000 1.148 15 F CA -0.629 57.501 58.000 0.217 0.000 0.963 15 F CB 1.358 40.409 39.000 0.084 0.000 1.217 15 F HN 0.276 nan 8.300 nan 0.000 0.441 16 G N 4.292 113.033 108.800 -0.099 0.000 2.568 16 G HA2 0.648 4.608 3.960 0.000 0.000 0.313 16 G HA3 0.648 4.608 3.960 0.000 0.000 0.313 16 G C -1.879 172.842 174.900 -0.298 0.000 1.227 16 G CA -0.718 44.335 45.100 -0.079 0.000 0.979 16 G HN 0.646 nan 8.290 nan 0.000 0.486 17 F N -1.070 118.459 119.950 -0.702 0.000 2.599 17 F HA 0.828 5.355 4.527 0.000 0.000 0.311 17 F C -0.126 175.340 175.800 -0.557 0.000 1.076 17 F CA -2.156 55.340 58.000 -0.840 0.000 0.937 17 F CB 1.532 39.542 39.000 -1.650 0.000 1.282 17 F HN 0.695 nan 8.300 nan 0.000 0.460 18 A N 3.485 125.908 122.820 -0.663 0.000 2.347 18 A HA 0.553 4.873 4.320 0.000 0.000 0.287 18 A C -0.977 176.210 177.584 -0.661 0.000 1.199 18 A CA -0.426 51.079 52.037 -0.887 0.000 0.851 18 A CB -0.081 18.009 19.000 -1.517 0.000 1.118 18 A HN 0.889 nan 8.150 nan 0.000 0.525 19 L N 2.589 123.370 121.223 -0.737 0.000 2.312 19 L HA 0.510 4.850 4.340 0.000 0.000 0.281 19 L C -0.435 176.329 176.870 -0.177 0.000 1.070 19 L CA -0.214 54.418 54.840 -0.346 0.000 0.805 19 L CB 1.408 43.170 42.059 -0.495 0.000 1.174 19 L HN 0.629 nan 8.230 nan 0.000 0.434 20 D N 6.590 126.964 120.400 -0.044 0.000 2.373 20 D HA 0.345 4.985 4.640 0.000 0.000 0.227 20 D C -1.931 174.273 176.300 -0.159 0.000 1.091 20 D CA -2.262 51.660 54.000 -0.130 0.000 0.840 20 D CB 1.813 42.495 40.800 -0.197 0.000 1.060 20 D HN 0.391 nan 8.370 nan 0.000 0.502 21 P HA -0.103 nan 4.420 nan 0.000 0.222 21 P C 0.722 177.944 177.300 -0.130 0.000 1.147 21 P CA 0.514 63.554 63.100 -0.100 0.000 0.790 21 P CB 0.502 32.182 31.700 -0.034 0.000 0.780 22 N N 0.111 118.717 118.700 -0.155 0.000 2.309 22 N HA -0.088 4.652 4.740 0.000 0.000 0.182 22 N C 1.603 176.954 175.510 -0.264 0.000 1.018 22 N CA 0.772 53.721 53.050 -0.169 0.000 0.876 22 N CB -0.403 37.990 38.487 -0.157 0.000 0.972 22 N HN 0.123 nan 8.380 nan 0.000 0.434 23 R N 0.684 120.917 120.500 -0.446 0.000 2.307 23 R HA 0.163 4.503 4.340 0.000 0.000 0.199 23 R C 1.883 177.885 176.300 -0.498 0.000 1.000 23 R CA -0.041 55.632 56.100 -0.712 0.000 1.023 23 R CB -0.560 28.805 30.300 -1.557 0.000 0.908 23 R HN 0.337 nan 8.270 nan 0.000 0.473 24 L N 1.037 122.112 121.223 -0.247 0.000 2.265 24 L HA -0.123 4.217 4.340 0.000 0.000 0.215 24 L C 2.056 178.905 176.870 -0.034 0.000 1.117 24 L CA 1.412 56.213 54.840 -0.065 0.000 0.782 24 L CB -0.452 41.571 42.059 -0.060 0.000 0.914 24 L HN 0.176 nan 8.230 nan 0.000 0.441 25 S N -1.561 114.097 115.700 -0.070 0.000 2.561 25 S HA -0.035 4.435 4.470 0.000 0.000 0.225 25 S C 0.664 175.246 174.600 -0.029 0.000 0.977 25 S CA -0.027 58.150 58.200 -0.037 0.000 0.926 25 S CB -0.273 62.902 63.200 -0.041 0.000 0.769 25 S HN 0.402 nan 8.310 nan 0.000 0.533 26 E N 1.177 121.351 120.200 -0.042 0.000 2.044 26 E HA 0.534 4.885 4.350 0.000 0.000 0.282 26 E C 0.862 177.469 176.600 0.011 0.000 1.031 26 E CA -0.110 56.289 56.400 -0.002 0.000 0.824 26 E CB 1.212 30.930 29.700 0.029 0.000 1.076 26 E HN 0.405 nan 8.360 nan 0.000 0.395 27 A N 3.423 126.235 122.820 -0.014 0.000 1.972 27 A HA -0.280 4.041 4.320 0.000 0.000 0.219 27 A C 2.093 179.626 177.584 -0.084 0.000 1.169 27 A CA 1.512 53.532 52.037 -0.027 0.000 0.635 27 A CB -0.164 18.821 19.000 -0.025 0.000 0.810 27 A HN 0.542 nan 8.150 nan 0.000 0.446 28 Q N -1.520 118.174 119.800 -0.176 0.000 2.079 28 Q HA -0.189 4.151 4.340 0.000 0.000 0.200 28 Q C 1.811 177.546 176.000 -0.442 0.000 0.974 28 Q CA 2.092 57.669 55.803 -0.376 0.000 0.840 28 Q CB -0.594 27.770 28.738 -0.624 0.000 0.898 28 Q HN 0.716 nan 8.270 nan 0.000 0.430 29 Y N 0.924 120.950 120.300 -0.456 0.000 2.097 29 Y HA -0.258 4.292 4.550 0.000 0.000 0.282 29 Y C 2.170 177.948 175.900 -0.203 0.000 1.152 29 Y CA 2.385 60.351 58.100 -0.224 0.000 1.136 29 Y CB -0.206 38.259 38.460 0.009 0.000 0.975 29 Y HN 0.124 nan 8.280 nan 0.000 0.498 30 K N 0.012 120.475 120.400 0.106 0.000 2.097 30 K HA -0.180 4.140 4.320 0.000 0.000 0.206 30 K C 2.198 178.773 176.600 -0.042 0.000 1.049 30 K CA 1.196 57.509 56.287 0.044 0.000 0.933 30 K CB -0.406 32.145 32.500 0.085 0.000 0.717 30 K HN 0.402 nan 8.250 nan 0.000 0.442 31 A N 1.218 123.984 122.820 -0.089 0.000 1.902 31 A HA -0.125 4.195 4.320 0.000 0.000 0.217 31 A C 2.055 179.553 177.584 -0.144 0.000 1.181 31 A CA 1.454 53.436 52.037 -0.092 0.000 0.623 31 A CB -0.486 18.450 19.000 -0.106 0.000 0.818 31 A HN 0.346 nan 8.150 nan 0.000 0.443 32 I N -0.418 119.988 120.570 -0.274 0.000 2.286 32 I HA -0.211 3.960 4.170 0.000 0.000 0.245 32 I C 2.973 178.897 176.117 -0.322 0.000 1.104 32 I CA 0.855 61.927 61.300 -0.380 0.000 1.397 32 I CB -0.375 37.205 38.000 -0.700 0.000 1.072 32 I HN 0.339 nan 8.210 nan 0.000 0.417 33 A N 0.805 123.374 122.820 -0.418 0.000 1.892 33 A HA -0.279 4.041 4.320 0.000 0.000 0.218 33 A C 1.951 179.570 177.584 0.058 0.000 1.188 33 A CA 2.363 54.134 52.037 -0.442 0.000 0.631 33 A CB -0.681 17.992 19.000 -0.544 0.000 0.822 33 A HN 0.351 nan 8.150 nan 0.000 0.447 34 D N -0.370 120.088 120.400 0.096 0.000 2.144 34 D HA -0.095 4.545 4.640 0.000 0.000 0.200 34 D C 2.360 178.704 176.300 0.073 0.000 0.978 34 D CA 1.877 55.964 54.000 0.145 0.000 0.833 34 D CB -0.215 40.645 40.800 0.101 0.000 0.961 34 D HN 0.608 nan 8.370 nan 0.000 0.470 35 S N -0.767 114.940 115.700 0.011 0.000 2.502 35 S HA 0.101 4.571 4.470 0.000 0.000 0.215 35 S C 1.344 175.922 174.600 -0.037 0.000 1.009 35 S CA -0.032 58.165 58.200 -0.005 0.000 0.908 35 S CB 0.414 63.609 63.200 -0.008 0.000 0.801 35 S HN 0.015 nan 8.310 nan 0.000 0.505 36 E N 0.267 120.382 120.200 -0.141 0.000 2.498 36 E HA 0.374 4.724 4.350 0.000 0.000 0.203 36 E C -1.051 175.206 176.600 -0.572 0.000 1.013 36 E CA 0.088 56.272 56.400 -0.359 0.000 0.927 36 E CB 0.437 29.847 29.700 -0.482 0.000 1.012 36 E HN 0.528 nan 8.360 nan 0.000 0.482 37 F N 1.057 121.090 119.950 0.139 0.000 2.588 37 F HA 0.220 4.747 4.527 0.000 0.000 0.310 37 F C 0.826 176.711 175.800 0.142 0.000 1.082 37 F CA -1.176 56.933 58.000 0.181 0.000 0.929 37 F CB 1.107 40.217 39.000 0.182 0.000 1.254 37 F HN -0.226 nan 8.300 nan 0.000 0.455 38 N N 1.194 120.081 118.700 0.312 0.000 2.200 38 N HA 0.311 5.051 4.740 0.000 0.000 0.224 38 N C -0.951 174.651 175.510 0.153 0.000 1.179 38 N CA 0.050 53.206 53.050 0.177 0.000 0.877 38 N CB 1.012 39.555 38.487 0.094 0.000 1.072 38 N HN 0.614 nan 8.380 nan 0.000 0.519 39 L N -0.846 120.494 121.223 0.195 0.000 2.466 39 L HA 0.734 5.075 4.340 0.000 0.000 0.258 39 L C -1.780 175.108 176.870 0.029 0.000 0.973 39 L CA -1.029 53.866 54.840 0.091 0.000 0.826 39 L CB 2.223 44.315 42.059 0.056 0.000 1.372 39 L HN -0.145 nan 8.230 nan 0.000 0.409 40 V N 4.483 124.347 119.914 -0.083 0.000 2.789 40 V HA 0.777 4.897 4.120 0.000 0.000 0.311 40 V C -1.589 174.332 176.094 -0.289 0.000 1.073 40 V CA -0.343 61.751 62.300 -0.343 0.000 0.921 40 V CB 2.344 34.013 31.823 -0.256 0.000 1.009 40 V HN 0.612 nan 8.190 nan 0.000 0.426 41 V N 5.853 125.511 119.914 -0.425 0.000 2.823 41 V HA 0.913 5.034 4.120 0.000 0.000 0.312 41 V C 0.254 176.146 176.094 -0.336 0.000 1.072 41 V CA -0.048 62.106 62.300 -0.244 0.000 0.937 41 V CB 2.110 33.869 31.823 -0.107 0.000 1.013 41 V HN 1.434 nan 8.190 nan 0.000 0.430 42 A N 3.489 126.200 122.820 -0.182 0.000 2.404 42 A HA 0.327 4.647 4.320 0.000 0.000 0.273 42 A C 0.987 178.505 177.584 -0.109 0.000 1.144 42 A CA 0.419 52.368 52.037 -0.146 0.000 0.806 42 A CB 0.192 19.165 19.000 -0.046 0.000 1.080 42 A HN 1.060 nan 8.150 nan 0.000 0.509 43 E N 2.196 122.229 120.200 -0.278 0.000 2.118 43 E HA -0.197 4.153 4.350 0.000 0.000 0.195 43 E C 0.690 177.368 176.600 0.131 0.000 0.992 43 E CA 1.758 57.969 56.400 -0.315 0.000 0.804 43 E CB 0.097 29.543 29.700 -0.423 0.000 0.741 43 E HN 0.809 nan 8.360 nan 0.000 0.458 44 N N -2.035 116.732 118.700 0.113 0.000 2.066 44 N HA 0.100 4.840 4.740 0.000 0.000 0.232 44 N C 0.994 176.613 175.510 0.181 0.000 1.316 44 N CA 0.630 53.796 53.050 0.193 0.000 0.847 44 N CB 0.421 39.000 38.487 0.153 0.000 1.165 44 N HN 0.062 nan 8.380 nan 0.000 0.471 45 A N 0.647 123.542 122.820 0.126 0.000 2.172 45 A HA 0.094 4.414 4.320 0.000 0.000 0.216 45 A C 1.686 179.396 177.584 0.210 0.000 1.154 45 A CA 0.910 53.033 52.037 0.144 0.000 0.701 45 A CB -0.276 18.783 19.000 0.099 0.000 0.789 45 A HN 0.161 nan 8.150 nan 0.000 0.465 46 M N -0.783 118.946 119.600 0.215 0.000 2.405 46 M HA 0.157 4.638 4.480 0.000 0.000 0.292 46 M C -0.087 176.424 176.300 0.350 0.000 1.111 46 M CA 0.014 55.489 55.300 0.292 0.000 0.979 46 M CB 0.448 33.161 32.600 0.189 0.000 1.426 46 M HN 0.115 nan 8.290 nan 0.000 0.509 47 K N 0.088 120.680 120.400 0.320 0.000 2.120 47 K HA -0.004 4.316 4.320 0.000 0.000 0.245 47 K C 0.655 177.519 176.600 0.439 0.000 1.024 47 K CA -0.456 56.046 56.287 0.358 0.000 0.906 47 K CB 0.954 33.670 32.500 0.359 0.000 1.051 47 K HN 0.178 nan 8.250 nan 0.000 0.491 48 W N 3.159 124.584 121.300 0.207 0.000 2.358 48 W HA -0.202 4.458 4.660 0.000 0.000 0.303 48 W C 1.333 177.910 176.519 0.096 0.000 1.208 48 W CA 2.295 59.695 57.345 0.091 0.000 1.274 48 W CB -0.537 28.770 29.460 -0.255 0.000 1.138 48 W HN 0.832 nan 8.180 nan 0.000 0.515 49 D N 0.296 120.912 120.400 0.359 0.000 2.149 49 D HA -0.195 4.446 4.640 0.000 0.000 0.198 49 D C 1.873 178.305 176.300 0.219 0.000 0.990 49 D CA 2.045 56.181 54.000 0.227 0.000 0.839 49 D CB -1.203 39.657 40.800 0.100 0.000 0.948 49 D HN 0.122 nan 8.370 nan 0.000 0.460 50 A N -0.115 122.844 122.820 0.232 0.000 2.123 50 A HA 0.086 4.406 4.320 0.000 0.000 0.214 50 A C 2.130 179.817 177.584 0.173 0.000 1.152 50 A CA 1.620 53.770 52.037 0.188 0.000 0.728 50 A CB -0.372 18.748 19.000 0.200 0.000 0.814 50 A HN 0.467 nan 8.150 nan 0.000 0.464 51 T N -4.293 110.392 114.554 0.218 0.000 2.964 51 T HA 0.250 4.600 4.350 0.000 0.000 0.249 51 T C 0.527 175.211 174.700 -0.026 0.000 1.000 51 T CA 0.484 62.649 62.100 0.108 0.000 0.992 51 T CB 0.142 69.178 68.868 0.281 0.000 1.087 51 T HN 0.317 nan 8.240 nan 0.000 0.489 52 E N 2.221 122.481 120.200 0.101 0.000 3.386 52 E HA 0.256 4.606 4.350 0.000 0.000 0.236 52 E C -2.166 174.592 176.600 0.264 0.000 1.227 52 E CA -2.054 54.284 56.400 -0.103 0.000 0.970 52 E CB 1.542 31.143 29.700 -0.166 0.000 1.343 52 E HN 0.141 nan 8.360 nan 0.000 0.397 53 P HA -0.080 nan 4.420 nan 0.000 0.223 53 P C 0.304 177.717 177.300 0.189 0.000 1.151 53 P CA 0.732 63.958 63.100 0.210 0.000 0.787 53 P CB 0.297 32.037 31.700 0.067 0.000 0.788 54 S N -1.991 113.606 115.700 -0.173 0.000 2.661 54 S HA 0.345 4.815 4.470 0.000 0.000 0.285 54 S C -0.510 173.398 174.600 -1.154 0.000 1.138 54 S CA -0.938 56.846 58.200 -0.692 0.000 0.855 54 S CB 1.411 64.369 63.200 -0.404 0.000 1.136 54 S HN -0.055 nan 8.310 nan 0.000 0.484 55 Q N 0.824 119.639 119.800 -1.643 0.000 2.255 55 Q HA 0.138 4.478 4.340 0.000 0.000 0.280 55 Q C 0.012 175.570 176.000 -0.736 0.000 1.068 55 Q CA 0.742 55.595 55.803 -1.584 0.000 0.911 55 Q CB -0.166 27.885 28.738 -1.146 0.000 1.157 55 Q HN 0.818 nan 8.270 nan 0.000 0.380 56 N N 1.508 119.857 118.700 -0.585 0.000 2.714 56 N HA -0.220 4.520 4.740 0.000 0.000 0.250 56 N C -1.781 173.527 175.510 -0.337 0.000 1.117 56 N CA 1.289 54.149 53.050 -0.318 0.000 0.719 56 N CB -0.831 37.612 38.487 -0.074 0.000 1.081 56 N HN 0.387 nan 8.380 nan 0.000 0.557 57 S N 0.259 115.596 115.700 -0.605 0.000 2.659 57 S HA 0.653 5.123 4.470 0.000 0.000 0.312 57 S C -0.845 173.412 174.600 -0.572 0.000 1.114 57 S CA -0.640 57.326 58.200 -0.390 0.000 1.063 57 S CB 0.153 63.178 63.200 -0.291 0.000 0.996 57 S HN 0.224 nan 8.310 nan 0.000 0.478 58 F N 2.754 122.550 119.950 -0.256 0.000 2.458 58 F HA 0.517 5.044 4.527 0.000 0.000 0.330 58 F C 0.874 176.378 175.800 -0.493 0.000 1.082 58 F CA -0.635 57.065 58.000 -0.501 0.000 0.995 58 F CB 2.106 40.633 39.000 -0.789 0.000 1.170 58 F HN 0.559 nan 8.300 nan 0.000 0.478 59 S N 1.599 117.057 115.700 -0.403 0.000 2.399 59 S HA 0.387 4.858 4.470 0.000 0.000 0.215 59 S C -0.451 174.032 174.600 -0.196 0.000 1.456 59 S CA -0.530 57.542 58.200 -0.214 0.000 1.199 59 S CB -0.528 62.620 63.200 -0.088 0.000 1.063 59 S HN 0.444 nan 8.310 nan 0.000 0.476 60 F N 1.756 121.708 119.950 0.005 0.000 2.765 60 F HA 0.348 4.875 4.527 0.000 0.000 0.302 60 F C 2.195 178.050 175.800 0.092 0.000 1.111 60 F CA -0.371 57.617 58.000 -0.021 0.000 1.359 60 F CB -0.414 38.323 39.000 -0.439 0.000 1.097 60 F HN 0.678 nan 8.300 nan 0.000 0.577 61 G N 0.453 109.384 108.800 0.218 0.000 2.476 61 G HA2 -0.279 3.681 3.960 0.000 0.000 0.218 61 G HA3 -0.279 3.681 3.960 0.000 0.000 0.218 61 G C 1.956 176.971 174.900 0.192 0.000 1.164 61 G CA 1.038 46.246 45.100 0.180 0.000 0.768 61 G HN 0.404 nan 8.290 nan 0.000 0.560 62 A N 0.682 123.609 122.820 0.179 0.000 1.898 62 A HA 0.216 4.537 4.320 0.000 0.000 0.216 62 A C 2.721 180.425 177.584 0.199 0.000 1.181 62 A CA 2.020 54.149 52.037 0.153 0.000 0.620 62 A CB -1.021 18.051 19.000 0.120 0.000 0.819 62 A HN 0.554 nan 8.150 nan 0.000 0.442 63 G N -0.271 108.719 108.800 0.317 0.000 2.422 63 G HA2 -0.213 3.747 3.960 0.000 0.000 0.218 63 G HA3 -0.213 3.747 3.960 0.000 0.000 0.218 63 G C 1.123 176.285 174.900 0.438 0.000 1.146 63 G CA 1.181 46.507 45.100 0.377 0.000 0.769 63 G HN 0.432 nan 8.290 nan 0.000 0.547 64 D N 0.219 120.922 120.400 0.505 0.000 2.144 64 D HA -0.081 4.559 4.640 0.000 0.000 0.199 64 D C 2.510 178.958 176.300 0.247 0.000 0.984 64 D CA 0.742 54.983 54.000 0.403 0.000 0.834 64 D CB -0.131 40.853 40.800 0.306 0.000 0.955 64 D HN 0.171 nan 8.370 nan 0.000 0.465 65 R N 0.724 121.342 120.500 0.197 0.000 2.081 65 R HA -0.083 4.258 4.340 0.000 0.000 0.235 65 R C 2.038 178.427 176.300 0.148 0.000 1.131 65 R CA 0.911 57.099 56.100 0.146 0.000 0.960 65 R CB -0.683 29.681 30.300 0.107 0.000 0.856 65 R HN 0.037 nan 8.270 nan 0.000 0.436 66 V N 0.583 120.568 119.914 0.119 0.000 2.307 66 V HA -0.167 3.954 4.120 0.000 0.000 0.245 66 V C 2.347 178.504 176.094 0.105 0.000 1.045 66 V CA 1.882 64.231 62.300 0.082 0.000 1.024 66 V CB -0.942 30.870 31.823 -0.018 0.000 0.651 66 V HN 0.529 nan 8.190 nan 0.000 0.449 67 A N -0.353 122.522 122.820 0.092 0.000 1.902 67 A HA -0.215 4.105 4.320 0.000 0.000 0.217 67 A C 2.484 180.121 177.584 0.089 0.000 1.181 67 A CA 2.326 54.409 52.037 0.077 0.000 0.623 67 A CB -0.716 18.392 19.000 0.180 0.000 0.818 67 A HN 0.506 nan 8.150 nan 0.000 0.443 68 S N -1.771 114.002 115.700 0.123 0.000 2.383 68 S HA -0.147 4.323 4.470 0.000 0.000 0.227 68 S C 1.797 176.453 174.600 0.093 0.000 1.026 68 S CA 1.350 59.607 58.200 0.095 0.000 0.981 68 S CB -0.552 62.712 63.200 0.107 0.000 0.818 68 S HN 0.692 nan 8.310 nan 0.000 0.472 69 Y N 2.607 122.932 120.300 0.041 0.000 2.128 69 Y HA -0.221 4.329 4.550 0.000 0.000 0.284 69 Y C 2.419 178.344 175.900 0.043 0.000 1.154 69 Y CA 1.158 59.288 58.100 0.049 0.000 1.149 69 Y CB -0.892 37.606 38.460 0.064 0.000 0.976 69 Y HN 0.207 nan 8.280 nan 0.000 0.505 70 A N 0.516 123.314 122.820 -0.038 0.000 1.883 70 A HA -0.166 4.154 4.320 0.000 0.000 0.217 70 A C 2.442 179.946 177.584 -0.134 0.000 1.186 70 A CA 2.278 54.249 52.037 -0.110 0.000 0.624 70 A CB -1.588 17.395 19.000 -0.027 0.000 0.822 70 A HN 0.643 nan 8.150 nan 0.000 0.444 71 A N -0.399 122.375 122.820 -0.077 0.000 1.930 71 A HA -0.142 4.179 4.320 0.000 0.000 0.217 71 A C 1.753 179.285 177.584 -0.086 0.000 1.175 71 A CA 1.783 53.782 52.037 -0.063 0.000 0.627 71 A CB -0.503 18.480 19.000 -0.028 0.000 0.815 71 A HN 0.450 nan 8.150 nan 0.000 0.443 72 D N -0.555 119.778 120.400 -0.111 0.000 2.219 72 D HA -0.080 4.560 4.640 0.000 0.000 0.205 72 D C 1.897 178.107 176.300 -0.150 0.000 0.970 72 D CA 1.887 55.824 54.000 -0.104 0.000 0.851 72 D CB -0.217 40.540 40.800 -0.072 0.000 0.943 72 D HN 0.627 nan 8.370 nan 0.000 0.488 73 T N -3.827 110.571 114.554 -0.260 0.000 3.054 73 T HA 0.366 4.716 4.350 0.000 0.000 0.255 73 T C 1.440 176.056 174.700 -0.141 0.000 1.035 73 T CA 0.385 62.340 62.100 -0.242 0.000 0.941 73 T CB 0.631 69.236 68.868 -0.438 0.000 1.026 73 T HN 0.129 nan 8.240 nan 0.000 0.533 74 G N 1.860 110.591 108.800 -0.115 0.000 2.246 74 G HA2 -0.238 3.722 3.960 0.000 0.000 0.273 74 G HA3 -0.238 3.722 3.960 0.000 0.000 0.273 74 G C -0.268 174.607 174.900 -0.041 0.000 1.055 74 G CA 0.031 45.094 45.100 -0.063 0.000 0.851 74 G HN 0.669 nan 8.290 nan 0.000 0.500 75 K N 0.125 120.493 120.400 -0.052 0.000 2.123 75 K HA 0.449 4.769 4.320 0.000 0.000 0.259 75 K C 0.304 176.901 176.600 -0.005 0.000 0.960 75 K CA -0.962 55.325 56.287 -0.000 0.000 0.872 75 K CB 1.255 33.778 32.500 0.038 0.000 1.079 75 K HN 0.122 nan 8.250 nan 0.000 0.440 76 E N 1.585 121.794 120.200 0.016 0.000 2.415 76 E HA -0.018 4.332 4.350 0.000 0.000 0.262 76 E C -0.656 175.938 176.600 -0.011 0.000 1.038 76 E CA -0.068 56.336 56.400 0.007 0.000 0.921 76 E CB 0.535 30.256 29.700 0.034 0.000 0.950 76 E HN 0.209 nan 8.360 nan 0.000 0.438 77 L N 4.094 125.288 121.223 -0.047 0.000 2.313 77 L HA 0.301 4.642 4.340 0.000 0.000 0.283 77 L C -1.464 175.328 176.870 -0.130 0.000 1.013 77 L CA -0.762 54.018 54.840 -0.100 0.000 0.816 77 L CB 0.925 42.896 42.059 -0.147 0.000 1.236 77 L HN 0.391 nan 8.230 nan 0.000 0.419 78 Y N 3.514 123.659 120.300 -0.259 0.000 2.352 78 Y HA 0.716 5.266 4.550 0.000 0.000 0.339 78 Y C 0.435 176.093 175.900 -0.403 0.000 0.992 78 Y CA -0.493 57.440 58.100 -0.279 0.000 1.100 78 Y CB 1.866 40.230 38.460 -0.159 0.000 1.192 78 Y HN 0.729 nan 8.280 nan 0.000 0.458 79 G N 3.605 111.863 108.800 -0.902 0.000 2.322 79 G HA2 0.390 4.350 3.960 0.000 0.000 0.309 79 G HA3 0.390 4.350 3.960 0.000 0.000 0.309 79 G C -1.972 172.806 174.900 -0.203 0.000 1.121 79 G CA -0.282 44.177 45.100 -1.068 0.000 0.886 79 G HN 0.799 nan 8.290 nan 0.000 0.447 80 H N 0.335 119.423 119.070 0.031 0.000 3.018 80 H HA 0.645 5.201 4.556 0.000 0.000 0.334 80 H C -0.834 174.669 175.328 0.293 0.000 0.983 80 H CA -0.307 55.875 56.048 0.223 0.000 1.363 80 H CB 2.145 32.043 29.762 0.227 0.000 1.668 80 H HN 0.640 nan 8.280 nan 0.000 0.513 81 T N 4.851 119.415 114.554 0.017 0.000 2.932 81 T HA 0.246 4.596 4.350 0.000 0.000 0.318 81 T C 0.509 175.265 174.700 0.093 0.000 1.265 81 T CA -0.684 61.406 62.100 -0.017 0.000 1.036 81 T CB 1.027 69.597 68.868 -0.496 0.000 1.209 81 T HN 0.557 nan 8.240 nan 0.000 0.484 82 L N 2.661 123.885 121.223 0.001 0.000 2.095 82 L HA 0.335 4.675 4.340 0.000 0.000 0.204 82 L C 0.367 177.307 176.870 0.116 0.000 1.080 82 L CA 0.570 55.379 54.840 -0.051 0.000 0.759 82 L CB 0.101 41.953 42.059 -0.346 0.000 0.914 82 L HN 0.374 nan 8.230 nan 0.000 0.439 83 V N -0.825 119.102 119.914 0.021 0.000 2.443 83 V HA 0.357 4.477 4.120 0.000 0.000 0.293 83 V C -1.509 174.601 176.094 0.027 0.000 1.021 83 V CA -0.527 61.714 62.300 -0.099 0.000 0.848 83 V CB 2.008 33.643 31.823 -0.314 0.000 0.998 83 V HN 0.235 nan 8.190 nan 0.000 0.424 84 W N 5.624 126.851 121.300 -0.122 0.000 3.573 84 W HA 0.449 5.109 4.660 0.000 0.000 0.306 84 W C 0.931 177.565 176.519 0.192 0.000 1.227 84 W CA -0.999 56.369 57.345 0.038 0.000 1.212 84 W CB 1.290 30.746 29.460 -0.007 0.000 1.331 84 W HN 0.793 nan 8.180 nan 0.000 0.524 85 H N 1.090 120.206 119.070 0.077 0.000 2.495 85 H HA 0.160 4.717 4.556 0.000 0.000 0.287 85 H C 0.025 175.056 175.328 -0.496 0.000 1.033 85 H CA 1.079 57.070 56.048 -0.096 0.000 1.307 85 H CB -0.099 29.631 29.762 -0.053 0.000 1.401 85 H HN 0.082 nan 8.280 nan 0.000 0.555 86 S N 0.654 115.269 115.700 -1.808 0.000 2.646 86 S HA 0.147 4.618 4.470 0.000 0.000 0.276 86 S C 0.225 174.165 174.600 -1.100 0.000 1.222 86 S CA -0.621 56.599 58.200 -1.633 0.000 1.014 86 S CB 1.560 63.404 63.200 -2.261 0.000 0.991 86 S HN 0.468 nan 8.310 nan 0.000 0.533 87 Q N -0.522 118.890 119.800 -0.647 0.000 2.457 87 Q HA -0.218 4.122 4.340 0.000 0.000 0.283 87 Q C -1.091 174.755 176.000 -0.257 0.000 1.234 87 Q CA 0.179 55.803 55.803 -0.299 0.000 0.877 87 Q CB -1.295 27.397 28.738 -0.078 0.000 1.250 87 Q HN 0.430 nan 8.270 nan 0.000 0.481 88 L N 0.555 121.531 121.223 -0.411 0.000 2.265 88 L HA 0.489 4.829 4.340 0.000 0.000 0.289 88 L C -2.241 174.274 176.870 -0.591 0.000 1.033 88 L CA -1.862 52.612 54.840 -0.610 0.000 0.814 88 L CB 1.043 42.706 42.059 -0.660 0.000 1.203 88 L HN -0.196 nan 8.230 nan 0.000 0.423 89 P HA 0.096 nan 4.420 nan 0.000 0.268 89 P C -0.128 176.853 177.300 -0.532 0.000 1.208 89 P CA -0.082 62.740 63.100 -0.464 0.000 0.777 89 P CB 0.635 32.104 31.700 -0.385 0.000 0.875 90 D N 0.985 121.224 120.400 -0.268 0.000 2.149 90 D HA -0.153 4.488 4.640 0.000 0.000 0.198 90 D C 1.820 178.029 176.300 -0.153 0.000 0.990 90 D CA 1.127 55.009 54.000 -0.196 0.000 0.839 90 D CB -0.464 40.286 40.800 -0.082 0.000 0.948 90 D HN 0.617 nan 8.370 nan 0.000 0.460 91 W N 1.372 122.617 121.300 -0.092 0.000 2.350 91 W HA -0.094 4.566 4.660 0.000 0.000 0.289 91 W C 1.756 178.245 176.519 -0.052 0.000 1.215 91 W CA 1.075 58.386 57.345 -0.057 0.000 1.236 91 W CB -0.892 28.549 29.460 -0.032 0.000 1.130 91 W HN -0.056 nan 8.180 nan 0.000 0.541 92 A N 1.778 124.044 122.820 -0.924 0.000 1.898 92 A HA -0.119 4.201 4.320 0.000 0.000 0.214 92 A C 2.131 179.528 177.584 -0.313 0.000 1.183 92 A CA 1.607 53.112 52.037 -0.887 0.000 0.622 92 A CB -0.721 17.340 19.000 -1.565 0.000 0.824 92 A HN 0.299 nan 8.150 nan 0.000 0.444 93 K N 0.155 120.318 120.400 -0.396 0.000 2.211 93 K HA -0.112 4.208 4.320 0.000 0.000 0.204 93 K C 0.975 177.449 176.600 -0.211 0.000 1.047 93 K CA 1.286 57.380 56.287 -0.322 0.000 0.935 93 K CB -0.184 32.121 32.500 -0.325 0.000 0.728 93 K HN 0.362 nan 8.250 nan 0.000 0.452 94 N N 0.548 119.182 118.700 -0.110 0.000 2.467 94 N HA 0.025 4.765 4.740 0.000 0.000 0.184 94 N C 0.365 175.879 175.510 0.006 0.000 1.106 94 N CA 0.512 53.536 53.050 -0.042 0.000 0.892 94 N CB 0.114 38.607 38.487 0.009 0.000 0.969 94 N HN 0.116 nan 8.380 nan 0.000 0.454 95 L N 0.586 121.848 121.223 0.064 0.000 2.421 95 L HA 0.302 4.642 4.340 0.000 0.000 0.263 95 L C 0.335 177.244 176.870 0.066 0.000 1.122 95 L CA -0.349 54.576 54.840 0.141 0.000 0.804 95 L CB 0.738 42.967 42.059 0.283 0.000 1.150 95 L HN -0.006 nan 8.230 nan 0.000 0.457 96 N N -0.093 118.653 118.700 0.077 0.000 2.647 96 N HA 0.460 5.201 4.740 0.000 0.000 0.266 96 N C 0.025 175.589 175.510 0.089 0.000 1.373 96 N CA 0.300 53.352 53.050 0.003 0.000 0.807 96 N CB 2.095 40.549 38.487 -0.054 0.000 1.513 96 N HN 0.799 nan 8.380 nan 0.000 0.505 97 G N 0.987 109.821 108.800 0.057 0.000 2.596 97 G HA2 -0.379 3.581 3.960 0.000 0.000 0.295 97 G HA3 -0.379 3.581 3.960 0.000 0.000 0.295 97 G C 1.055 176.042 174.900 0.145 0.000 1.240 97 G CA 1.123 46.273 45.100 0.084 0.000 0.985 97 G HN 0.834 nan 8.290 nan 0.000 0.555 98 S N 0.063 115.831 115.700 0.113 0.000 2.419 98 S HA 0.172 4.642 4.470 0.000 0.000 0.233 98 S C 2.635 177.313 174.600 0.131 0.000 1.016 98 S CA 2.121 60.391 58.200 0.116 0.000 0.974 98 S CB -0.527 62.723 63.200 0.084 0.000 0.786 98 S HN 2.042 nan 8.310 nan 0.000 0.492 99 A N 1.026 123.927 122.820 0.136 0.000 1.930 99 A HA 0.117 4.437 4.320 0.000 0.000 0.217 99 A C 1.922 179.619 177.584 0.189 0.000 1.175 99 A CA 1.248 53.371 52.037 0.144 0.000 0.627 99 A CB -0.962 18.117 19.000 0.131 0.000 0.815 99 A HN 0.579 nan 8.150 nan 0.000 0.443 100 F N 0.590 120.580 119.950 0.066 0.000 2.128 100 F HA -0.078 4.449 4.527 0.000 0.000 0.295 100 F C 2.198 178.068 175.800 0.118 0.000 1.100 100 F CA 1.949 59.980 58.000 0.051 0.000 1.260 100 F CB -0.227 38.740 39.000 -0.054 0.000 1.009 100 F HN 0.401 nan 8.300 nan 0.000 0.476 101 E N -0.591 119.737 120.200 0.214 0.000 2.058 101 E HA -0.273 4.077 4.350 0.000 0.000 0.194 101 E C 2.379 179.029 176.600 0.084 0.000 0.997 101 E CA 1.469 57.962 56.400 0.155 0.000 0.801 101 E CB -0.412 29.400 29.700 0.187 0.000 0.746 101 E HN 0.395 nan 8.360 nan 0.000 0.450 102 S N -0.400 115.356 115.700 0.093 0.000 2.370 102 S HA -0.192 4.278 4.470 0.000 0.000 0.226 102 S C 2.003 176.664 174.600 0.102 0.000 1.033 102 S CA 1.389 59.643 58.200 0.090 0.000 1.011 102 S CB -0.316 62.940 63.200 0.094 0.000 0.852 102 S HN 0.441 nan 8.310 nan 0.000 0.457 103 A N 1.584 124.470 122.820 0.110 0.000 1.902 103 A HA -0.045 4.275 4.320 0.000 0.000 0.217 103 A C 2.281 179.994 177.584 0.215 0.000 1.181 103 A CA 1.767 53.937 52.037 0.221 0.000 0.623 103 A CB -0.778 18.402 19.000 0.300 0.000 0.818 103 A HN 0.690 nan 8.150 nan 0.000 0.443 104 M N -0.305 119.358 119.600 0.106 0.000 2.080 104 M HA -0.147 4.333 4.480 0.000 0.000 0.260 104 M C 1.969 178.336 176.300 0.111 0.000 1.068 104 M CA 2.126 57.559 55.300 0.221 0.000 1.109 104 M CB -0.249 32.485 32.600 0.223 0.000 1.342 104 M HN 0.213 nan 8.290 nan 0.000 0.405 105 V N 1.196 121.161 119.914 0.084 0.000 2.343 105 V HA -0.283 3.837 4.120 0.000 0.000 0.247 105 V C 2.085 178.189 176.094 0.017 0.000 1.051 105 V CA 2.271 64.598 62.300 0.044 0.000 1.036 105 V CB -1.206 30.649 31.823 0.052 0.000 0.654 105 V HN 0.615 nan 8.190 nan 0.000 0.451 106 N N -0.267 118.466 118.700 0.055 0.000 2.188 106 N HA -0.211 4.529 4.740 0.000 0.000 0.184 106 N C 1.836 177.371 175.510 0.043 0.000 1.018 106 N CA 1.815 54.902 53.050 0.062 0.000 0.858 106 N CB -0.266 38.299 38.487 0.130 0.000 0.989 106 N HN 0.663 nan 8.380 nan 0.000 0.426 107 H N -0.614 118.395 119.070 -0.102 0.000 2.293 107 H HA -0.004 4.552 4.556 0.000 0.000 0.300 107 H C 1.891 177.056 175.328 -0.271 0.000 1.082 107 H CA 2.056 57.932 56.048 -0.287 0.000 1.308 107 H CB -0.373 28.758 29.762 -1.052 0.000 1.375 107 H HN 0.044 nan 8.280 nan 0.000 0.495 108 V N -0.079 119.711 119.914 -0.206 0.000 2.255 108 V HA -0.327 3.793 4.120 0.000 0.000 0.247 108 V C 2.418 178.328 176.094 -0.307 0.000 1.051 108 V CA 2.382 64.512 62.300 -0.284 0.000 1.018 108 V CB -0.887 30.821 31.823 -0.191 0.000 0.641 108 V HN 0.588 nan 8.190 nan 0.000 0.445 109 T N -0.330 114.102 114.554 -0.205 0.000 2.674 109 T HA -0.179 4.171 4.350 0.000 0.000 0.265 109 T C 1.992 176.551 174.700 -0.235 0.000 1.039 109 T CA 1.299 63.290 62.100 -0.181 0.000 1.150 109 T CB -0.235 68.566 68.868 -0.111 0.000 0.864 109 T HN 0.327 nan 8.240 nan 0.000 0.427 110 K N 0.841 121.065 120.400 -0.293 0.000 2.057 110 K HA 0.036 4.357 4.320 0.000 0.000 0.206 110 K C 2.384 178.748 176.600 -0.392 0.000 1.050 110 K CA 0.736 56.758 56.287 -0.441 0.000 0.935 110 K CB -0.848 31.136 32.500 -0.860 0.000 0.715 110 K HN 0.265 nan 8.250 nan 0.000 0.439 111 V N 1.425 121.121 119.914 -0.363 0.000 2.379 111 V HA -0.146 3.974 4.120 0.000 0.000 0.245 111 V C 2.471 178.518 176.094 -0.078 0.000 1.044 111 V CA 1.740 63.951 62.300 -0.149 0.000 1.036 111 V CB -0.698 30.987 31.823 -0.230 0.000 0.664 111 V HN 0.248 nan 8.190 nan 0.000 0.453 112 A N -0.131 122.517 122.820 -0.287 0.000 1.902 112 A HA -0.238 4.082 4.320 0.000 0.000 0.217 112 A C 2.002 179.579 177.584 -0.011 0.000 1.181 112 A CA 1.971 53.915 52.037 -0.155 0.000 0.623 112 A CB -0.588 18.215 19.000 -0.329 0.000 0.818 112 A HN 0.514 nan 8.150 nan 0.000 0.443 113 D N -1.380 118.945 120.400 -0.125 0.000 2.117 113 D HA -0.149 4.491 4.640 0.000 0.000 0.197 113 D C 1.728 177.907 176.300 -0.202 0.000 0.987 113 D CA 1.715 55.634 54.000 -0.135 0.000 0.829 113 D CB -0.496 40.209 40.800 -0.158 0.000 0.961 113 D HN 0.721 nan 8.370 nan 0.000 0.460 114 H N -0.714 118.096 119.070 -0.434 0.000 2.352 114 H HA -0.112 4.444 4.556 0.000 0.000 0.299 114 H C 1.183 176.090 175.328 -0.701 0.000 1.097 114 H CA 1.484 57.069 56.048 -0.772 0.000 1.311 114 H CB -0.210 28.610 29.762 -1.569 0.000 1.377 114 H HN 0.053 nan 8.280 nan 0.000 0.504 115 F N 0.712 120.567 119.950 -0.157 0.000 2.693 115 F HA 0.185 4.713 4.527 0.000 0.000 0.303 115 F C 0.786 176.555 175.800 -0.051 0.000 1.097 115 F CA -0.106 57.843 58.000 -0.086 0.000 1.330 115 F CB -0.220 38.858 39.000 0.130 0.000 1.067 115 F HN 0.171 nan 8.300 nan 0.000 0.565 116 E N 0.326 120.560 120.200 0.056 0.000 2.465 116 E HA 0.263 4.613 4.350 0.000 0.000 0.260 116 E C 1.395 177.994 176.600 -0.002 0.000 0.980 116 E CA 0.937 57.365 56.400 0.047 0.000 0.927 116 E CB 0.244 29.939 29.700 -0.008 0.000 0.934 116 E HN 0.499 nan 8.360 nan 0.000 0.459 117 G N 4.068 112.875 108.800 0.010 0.000 2.205 117 G HA2 -0.338 3.622 3.960 0.000 0.000 0.261 117 G HA3 -0.338 3.622 3.960 0.000 0.000 0.261 117 G C 0.788 175.678 174.900 -0.017 0.000 0.980 117 G CA 0.751 45.844 45.100 -0.012 0.000 0.632 117 G HN 0.611 nan 8.290 nan 0.000 0.533 118 K N -0.745 119.653 120.400 -0.003 0.000 2.266 118 K HA 0.383 4.704 4.320 0.000 0.000 0.209 118 K C 0.980 177.538 176.600 -0.071 0.000 1.065 118 K CA 0.477 56.758 56.287 -0.011 0.000 0.946 118 K CB 0.496 33.025 32.500 0.049 0.000 1.069 118 K HN 0.156 nan 8.250 nan 0.000 0.472 119 V N 2.435 122.282 119.914 -0.112 0.000 2.479 119 V HA 0.006 4.126 4.120 0.000 0.000 0.281 119 V C 0.953 176.891 176.094 -0.260 0.000 1.031 119 V CA 0.258 62.354 62.300 -0.339 0.000 1.038 119 V CB 0.980 32.377 31.823 -0.710 0.000 0.981 119 V HN 0.388 nan 8.190 nan 0.000 0.478 120 A N 4.464 127.139 122.820 -0.241 0.000 2.030 120 A HA 0.268 4.588 4.320 0.000 0.000 0.215 120 A C 0.985 178.473 177.584 -0.160 0.000 1.164 120 A CA 0.481 52.436 52.037 -0.137 0.000 0.697 120 A CB 0.169 19.128 19.000 -0.068 0.000 0.827 120 A HN 0.698 nan 8.150 nan 0.000 0.457 121 S N -2.342 113.151 115.700 -0.345 0.000 2.536 121 S HA 0.519 4.989 4.470 0.000 0.000 0.271 121 S C -1.634 172.537 174.600 -0.715 0.000 1.134 121 S CA -0.519 57.459 58.200 -0.370 0.000 0.897 121 S CB 0.918 63.930 63.200 -0.313 0.000 1.094 121 S HN 0.416 nan 8.310 nan 0.000 0.473 122 W N 1.160 122.239 121.300 -0.369 0.000 2.702 122 W HA 0.393 5.053 4.660 0.000 0.000 0.331 122 W C -0.812 175.537 176.519 -0.284 0.000 1.049 122 W CA -0.516 56.615 57.345 -0.357 0.000 1.230 122 W CB 1.102 30.439 29.460 -0.205 0.000 1.408 122 W HN 0.480 nan 8.180 nan 0.000 0.492 123 D N 2.890 123.357 120.400 0.112 0.000 2.398 123 D HA 0.033 4.673 4.640 0.000 0.000 0.250 123 D C 1.131 177.490 176.300 0.099 0.000 1.287 123 D CA 0.324 54.435 54.000 0.185 0.000 0.992 123 D CB 1.044 42.012 40.800 0.281 0.000 1.071 123 D HN 0.102 nan 8.370 nan 0.000 0.514 124 V N 2.046 121.919 119.914 -0.068 0.000 2.323 124 V HA -0.105 4.015 4.120 0.000 0.000 0.244 124 V C 1.082 177.010 176.094 -0.277 0.000 1.041 124 V CA 0.980 63.060 62.300 -0.367 0.000 1.025 124 V CB 0.147 31.369 31.823 -1.002 0.000 0.656 124 V HN 0.258 nan 8.190 nan 0.000 0.451 125 V N 0.674 120.506 119.914 -0.136 0.000 2.588 125 V HA 0.498 4.618 4.120 0.000 0.000 0.304 125 V C -0.827 175.328 176.094 0.102 0.000 1.042 125 V CA -0.719 61.605 62.300 0.040 0.000 0.877 125 V CB 1.867 33.791 31.823 0.168 0.000 0.996 125 V HN 0.435 nan 8.190 nan 0.000 0.425 126 N N 2.317 121.078 118.700 0.101 0.000 2.314 126 N HA 0.396 5.136 4.740 0.000 0.000 0.294 126 N C -0.251 175.406 175.510 0.245 0.000 1.029 126 N CA -0.419 52.658 53.050 0.045 0.000 0.845 126 N CB 1.333 39.627 38.487 -0.323 0.000 1.321 126 N HN 0.748 nan 8.380 nan 0.000 0.481 127 E N 1.009 121.348 120.200 0.231 0.000 2.340 127 E HA -0.242 4.108 4.350 0.000 0.000 0.240 127 E C -0.012 176.743 176.600 0.258 0.000 1.154 127 E CA 0.563 57.166 56.400 0.338 0.000 0.717 127 E CB -1.418 28.680 29.700 0.664 0.000 1.250 127 E HN 0.615 nan 8.360 nan 0.000 0.386 128 A N -0.434 122.457 122.820 0.118 0.000 2.119 128 A HA 0.158 4.478 4.320 0.000 0.000 0.216 128 A C 0.536 177.877 177.584 -0.404 0.000 1.152 128 A CA 0.737 52.697 52.037 -0.130 0.000 0.708 128 A CB 0.154 18.930 19.000 -0.373 0.000 0.805 128 A HN 0.231 nan 8.150 nan 0.000 0.460 129 F N -1.295 118.667 119.950 0.019 0.000 2.509 129 F HA 0.665 5.193 4.527 0.000 0.000 0.334 129 F C 0.546 176.312 175.800 -0.057 0.000 1.060 129 F CA -0.620 57.366 58.000 -0.023 0.000 0.997 129 F CB 1.395 40.367 39.000 -0.047 0.000 1.271 129 F HN 0.029 nan 8.300 nan 0.000 0.488 130 A N 0.442 123.359 122.820 0.161 0.000 2.337 130 A HA 0.532 4.852 4.320 0.000 0.000 0.329 130 A C -1.215 176.394 177.584 0.042 0.000 1.146 130 A CA -0.849 51.226 52.037 0.063 0.000 0.800 130 A CB 0.381 19.415 19.000 0.056 0.000 1.220 130 A HN 0.634 nan 8.150 nan 0.000 0.472 131 D N 1.125 121.533 120.400 0.013 0.000 2.493 131 D HA 0.370 5.010 4.640 0.000 0.000 0.240 131 D C 1.323 177.642 176.300 0.032 0.000 1.142 131 D CA 2.159 56.170 54.000 0.017 0.000 0.872 131 D CB 0.645 41.476 40.800 0.052 0.000 1.173 131 D HN 1.210 nan 8.370 nan 0.000 0.467 132 G N 1.041 109.855 108.800 0.024 0.000 2.175 132 G HA2 0.097 4.058 3.960 0.000 0.000 0.244 132 G HA3 0.097 4.058 3.960 0.000 0.000 0.244 132 G C 0.617 175.534 174.900 0.029 0.000 0.982 132 G CA 0.154 45.269 45.100 0.025 0.000 0.641 132 G HN 1.369 nan 8.290 nan 0.000 0.527 133 G N -1.636 107.188 108.800 0.041 0.000 2.629 133 G HA2 0.560 4.521 3.960 0.000 0.000 0.686 133 G HA3 0.560 4.521 3.960 0.000 0.000 0.686 133 G C 1.041 176.002 174.900 0.102 0.000 1.232 133 G CA 0.913 46.047 45.100 0.056 0.000 0.803 133 G HN 2.626 nan 8.290 nan 0.000 0.638 134 G N 0.496 109.391 108.800 0.159 0.000 2.725 134 G HA2 0.254 4.214 3.960 0.000 0.000 0.220 134 G HA3 0.254 4.214 3.960 0.000 0.000 0.220 134 G C -0.044 175.005 174.900 0.248 0.000 1.357 134 G CA 0.261 45.474 45.100 0.189 0.000 0.866 134 G HN 1.376 nan 8.290 nan 0.000 0.548 135 R N 0.208 120.777 120.500 0.114 0.000 2.459 135 R HA 0.399 4.739 4.340 0.000 0.000 0.281 135 R C 1.196 177.490 176.300 -0.009 0.000 1.050 135 R CA -0.688 55.402 56.100 -0.016 0.000 1.055 135 R CB 0.721 30.998 30.300 -0.038 0.000 1.045 135 R HN 0.830 nan 8.270 nan 0.000 0.495 136 R N 1.486 121.952 120.500 -0.057 0.000 2.583 136 R HA -0.113 4.227 4.340 0.000 0.000 0.274 136 R C 0.378 176.639 176.300 -0.065 0.000 0.998 136 R CA 0.586 56.648 56.100 -0.063 0.000 1.081 136 R CB 0.563 30.792 30.300 -0.119 0.000 0.940 136 R HN 0.410 nan 8.270 nan 0.000 0.413 137 Q N 1.738 121.499 119.800 -0.066 0.000 2.282 137 Q HA 0.008 4.348 4.340 0.000 0.000 0.206 137 Q C -0.473 175.477 176.000 -0.083 0.000 0.878 137 Q CA 0.495 56.263 55.803 -0.057 0.000 0.944 137 Q CB 0.752 29.473 28.738 -0.030 0.000 1.100 137 Q HN 0.734 nan 8.270 nan 0.000 0.509 138 D N -1.223 119.101 120.400 -0.127 0.000 2.891 138 D HA 0.081 4.721 4.640 0.000 0.000 0.332 138 D C -0.498 175.700 176.300 -0.170 0.000 1.369 138 D CA -0.320 53.602 54.000 -0.130 0.000 0.827 138 D CB 0.138 40.886 40.800 -0.088 0.000 1.141 138 D HN -0.193 nan 8.370 nan 0.000 0.464 139 S N -0.493 115.103 115.700 -0.173 0.000 2.449 139 S HA 0.595 5.065 4.470 0.000 0.000 0.310 139 S C 1.263 175.745 174.600 -0.197 0.000 1.096 139 S CA -0.105 58.017 58.200 -0.130 0.000 1.095 139 S CB 1.393 64.547 63.200 -0.076 0.000 1.007 139 S HN 0.235 nan 8.310 nan 0.000 0.474 140 A N 4.683 127.321 122.820 -0.302 0.000 1.978 140 A HA 0.054 4.375 4.320 0.000 0.000 0.220 140 A C 1.400 178.545 177.584 -0.732 0.000 1.170 140 A CA 1.451 53.131 52.037 -0.596 0.000 0.636 140 A CB -0.820 17.722 19.000 -0.764 0.000 0.810 140 A HN 0.849 nan 8.150 nan 0.000 0.448 141 F N -0.645 119.097 119.950 -0.346 0.000 2.113 141 F HA -0.121 4.406 4.527 0.000 0.000 0.297 141 F C 2.607 178.083 175.800 -0.539 0.000 1.103 141 F CA 1.645 59.344 58.000 -0.501 0.000 1.248 141 F CB -0.679 37.721 39.000 -1.000 0.000 0.999 141 F HN 0.250 nan 8.300 nan 0.000 0.475 142 Q N 0.605 120.272 119.800 -0.223 0.000 2.084 142 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 142 Q C 2.041 178.014 176.000 -0.045 0.000 0.978 142 Q CA 1.782 57.594 55.803 0.015 0.000 0.844 142 Q CB -0.330 28.447 28.738 0.065 0.000 0.898 142 Q HN 0.470 nan 8.270 nan 0.000 0.426 143 Q N -0.630 119.079 119.800 -0.152 0.000 2.123 143 Q HA -0.087 4.253 4.340 0.000 0.000 0.199 143 Q C 1.769 177.650 176.000 -0.198 0.000 0.966 143 Q CA 1.349 57.051 55.803 -0.168 0.000 0.845 143 Q CB 0.121 28.730 28.738 -0.214 0.000 0.907 143 Q HN 0.268 nan 8.270 nan 0.000 0.439 144 K N -0.422 119.792 120.400 -0.312 0.000 2.284 144 K HA 0.111 4.431 4.320 0.000 0.000 0.198 144 K C 1.499 178.035 176.600 -0.107 0.000 1.048 144 K CA 0.500 56.589 56.287 -0.329 0.000 0.987 144 K CB 0.585 32.617 32.500 -0.780 0.000 0.800 144 K HN 0.105 nan 8.250 nan 0.000 0.486 145 L N -0.864 120.358 121.223 -0.001 0.000 2.749 145 L HA 0.262 4.602 4.340 0.000 0.000 0.242 145 L C 0.893 177.876 176.870 0.188 0.000 1.103 145 L CA -0.042 54.893 54.840 0.159 0.000 0.906 145 L CB 0.438 42.687 42.059 0.317 0.000 1.228 145 L HN 0.272 nan 8.230 nan 0.000 0.517 146 G N 1.071 109.973 108.800 0.171 0.000 2.645 146 G HA2 -0.324 3.636 3.960 0.000 0.000 0.239 146 G HA3 -0.324 3.636 3.960 0.000 0.000 0.239 146 G C 0.328 175.387 174.900 0.264 0.000 1.331 146 G CA 0.146 45.352 45.100 0.176 0.000 0.890 146 G HN 0.161 nan 8.290 nan 0.000 0.572 147 N N 0.729 119.527 118.700 0.163 0.000 2.149 147 N HA -0.103 4.637 4.740 0.000 0.000 0.188 147 N C 2.382 177.946 175.510 0.090 0.000 1.019 147 N CA 2.143 55.262 53.050 0.115 0.000 0.857 147 N CB -0.700 37.838 38.487 0.085 0.000 0.997 147 N HN 1.084 nan 8.380 nan 0.000 0.426 148 G N 0.016 108.898 108.800 0.136 0.000 2.625 148 G HA2 -0.212 3.748 3.960 0.000 0.000 0.214 148 G HA3 -0.212 3.748 3.960 0.000 0.000 0.214 148 G C 1.249 176.236 174.900 0.145 0.000 1.132 148 G CA 0.490 45.663 45.100 0.122 0.000 0.782 148 G HN 0.554 nan 8.290 nan 0.000 0.538 149 Y N 0.241 120.643 120.300 0.169 0.000 2.293 149 Y HA 0.078 4.628 4.550 0.000 0.000 0.291 149 Y C 2.236 178.254 175.900 0.197 0.000 1.137 149 Y CA 0.494 58.710 58.100 0.193 0.000 1.202 149 Y CB -0.342 38.273 38.460 0.258 0.000 0.990 149 Y HN 0.196 nan 8.280 nan 0.000 0.537 150 I N 1.038 121.324 120.570 -0.473 0.000 2.142 150 I HA -0.251 3.919 4.170 0.000 0.000 0.240 150 I C 2.663 178.984 176.117 0.341 0.000 1.078 150 I CA 2.062 63.281 61.300 -0.135 0.000 1.343 150 I CB -0.524 37.374 38.000 -0.170 0.000 1.046 150 I HN 0.344 nan 8.210 nan 0.000 0.405 151 E N 0.819 121.183 120.200 0.274 0.000 2.085 151 E HA -0.222 4.128 4.350 0.000 0.000 0.194 151 E C 2.056 178.708 176.600 0.086 0.000 0.994 151 E CA 1.998 58.422 56.400 0.040 0.000 0.801 151 E CB 0.046 29.633 29.700 -0.189 0.000 0.743 151 E HN 0.395 nan 8.360 nan 0.000 0.453 152 T N 0.563 115.184 114.554 0.111 0.000 2.684 152 T HA -0.192 4.158 4.350 0.000 0.000 0.267 152 T C 1.844 176.607 174.700 0.105 0.000 1.036 152 T CA 1.508 63.673 62.100 0.109 0.000 1.148 152 T CB -0.376 68.582 68.868 0.150 0.000 0.863 152 T HN 0.376 nan 8.240 nan 0.000 0.436 153 A N 0.682 123.580 122.820 0.130 0.000 1.877 153 A HA 0.007 4.327 4.320 0.000 0.000 0.216 153 A C 2.013 179.558 177.584 -0.065 0.000 1.186 153 A CA 1.326 53.376 52.037 0.021 0.000 0.620 153 A CB -1.014 17.982 19.000 -0.007 0.000 0.822 153 A HN 0.460 nan 8.150 nan 0.000 0.443 154 F N -0.051 119.922 119.950 0.039 0.000 2.102 154 F HA -0.141 4.386 4.527 0.000 0.000 0.298 154 F C 2.634 178.427 175.800 -0.010 0.000 1.105 154 F CA 1.837 59.858 58.000 0.034 0.000 1.239 154 F CB -0.257 38.801 39.000 0.096 0.000 0.991 154 F HN 0.104 nan 8.300 nan 0.000 0.474 155 R N -0.102 120.478 120.500 0.133 0.000 2.081 155 R HA -0.122 4.218 4.340 0.000 0.000 0.235 155 R C 2.404 178.715 176.300 0.019 0.000 1.131 155 R CA 1.191 57.321 56.100 0.050 0.000 0.960 155 R CB -0.806 29.502 30.300 0.012 0.000 0.856 155 R HN 0.288 nan 8.270 nan 0.000 0.436 156 A N 1.254 124.075 122.820 0.002 0.000 1.930 156 A HA -0.065 4.255 4.320 0.000 0.000 0.217 156 A C 2.360 179.901 177.584 -0.071 0.000 1.175 156 A CA 1.538 53.557 52.037 -0.031 0.000 0.627 156 A CB -0.502 18.479 19.000 -0.032 0.000 0.815 156 A HN 0.385 nan 8.150 nan 0.000 0.443 157 A N -0.131 122.627 122.820 -0.104 0.000 1.898 157 A HA -0.130 4.190 4.320 0.000 0.000 0.216 157 A C 2.181 179.730 177.584 -0.058 0.000 1.181 157 A CA 2.042 53.988 52.037 -0.151 0.000 0.620 157 A CB -0.404 18.454 19.000 -0.237 0.000 0.819 157 A HN 0.447 nan 8.150 nan 0.000 0.442 158 R N 0.263 120.763 120.500 0.001 0.000 2.092 158 R HA 0.054 4.395 4.340 0.000 0.000 0.231 158 R C 2.055 178.359 176.300 0.007 0.000 1.119 158 R CA 1.767 57.884 56.100 0.029 0.000 0.970 158 R CB -0.887 29.448 30.300 0.058 0.000 0.864 158 R HN 0.368 nan 8.270 nan 0.000 0.440 159 A N 0.079 122.895 122.820 -0.007 0.000 1.933 159 A HA -0.014 4.306 4.320 0.000 0.000 0.218 159 A C 2.312 179.880 177.584 -0.025 0.000 1.175 159 A CA 1.731 53.760 52.037 -0.014 0.000 0.628 159 A CB -0.867 18.123 19.000 -0.016 0.000 0.814 159 A HN 0.477 nan 8.150 nan 0.000 0.444 160 A N -1.341 121.453 122.820 -0.042 0.000 1.898 160 A HA 0.068 4.389 4.320 0.000 0.000 0.214 160 A C 0.991 178.556 177.584 -0.032 0.000 1.183 160 A CA 1.367 53.371 52.037 -0.055 0.000 0.622 160 A CB 0.001 18.942 19.000 -0.097 0.000 0.824 160 A HN 0.367 nan 8.150 nan 0.000 0.444 161 D N -1.505 118.889 120.400 -0.010 0.000 2.420 161 D HA 0.379 5.020 4.640 0.000 0.000 0.255 161 D C -2.378 173.944 176.300 0.036 0.000 1.185 161 D CA -1.830 52.186 54.000 0.027 0.000 0.904 161 D CB 1.415 42.263 40.800 0.081 0.000 1.102 161 D HN -0.058 nan 8.370 nan 0.000 0.534 162 P HA -0.055 nan 4.420 nan 0.000 0.222 162 P C 1.070 178.393 177.300 0.038 0.000 1.147 162 P CA 1.207 64.323 63.100 0.027 0.000 0.790 162 P CB 0.405 32.114 31.700 0.015 0.000 0.780 163 T N -5.604 108.976 114.554 0.043 0.000 2.959 163 T HA 0.434 4.784 4.350 0.000 0.000 0.254 163 T C 0.910 175.645 174.700 0.058 0.000 1.003 163 T CA -0.108 62.018 62.100 0.044 0.000 0.950 163 T CB -0.457 68.429 68.868 0.030 0.000 1.090 163 T HN -0.007 nan 8.240 nan 0.000 0.503 164 A N 2.635 125.502 122.820 0.078 0.000 2.483 164 A HA 0.426 4.746 4.320 0.000 0.000 0.238 164 A C 0.337 177.980 177.584 0.098 0.000 1.070 164 A CA -0.297 51.793 52.037 0.088 0.000 0.770 164 A CB 0.168 19.272 19.000 0.173 0.000 1.008 164 A HN 0.288 nan 8.150 nan 0.000 0.497 165 K N 1.850 122.293 120.400 0.073 0.000 2.379 165 K HA 0.240 4.560 4.320 0.000 0.000 0.284 165 K C -0.744 175.939 176.600 0.138 0.000 1.044 165 K CA 0.399 56.745 56.287 0.099 0.000 0.974 165 K CB 0.461 33.010 32.500 0.082 0.000 0.962 165 K HN 0.556 nan 8.250 nan 0.000 0.474 166 L N 4.182 125.530 121.223 0.210 0.000 2.262 166 L HA 0.317 4.657 4.340 0.000 0.000 0.288 166 L C -0.280 176.856 176.870 0.443 0.000 1.035 166 L CA -0.827 54.198 54.840 0.308 0.000 0.820 166 L CB 1.032 43.325 42.059 0.390 0.000 1.204 166 L HN 0.539 nan 8.230 nan 0.000 0.424 167 c N 3.729 122.550 118.600 0.368 0.000 2.454 167 c HA 0.600 5.170 4.570 0.000 0.000 0.336 167 c C 0.272 174.643 174.090 0.469 0.000 1.189 167 c CA -0.926 55.618 56.329 0.359 0.000 1.877 167 c CB 1.802 44.470 42.510 0.263 0.000 2.348 167 c HN 0.711 nan 8.230 nan 0.000 0.508 168 I N 2.544 123.343 120.570 0.381 0.000 2.412 168 I HA 0.469 4.639 4.170 0.000 0.000 0.296 168 I C -0.663 175.508 176.117 0.090 0.000 0.987 168 I CA 0.168 61.652 61.300 0.306 0.000 1.180 168 I CB 1.011 39.153 38.000 0.237 0.000 1.340 168 I HN 0.799 nan 8.210 nan 0.000 0.455 169 N N 4.964 123.708 118.700 0.073 0.000 2.238 169 N HA 0.515 5.255 4.740 0.000 0.000 0.302 169 N C -1.771 173.724 175.510 -0.024 0.000 1.072 169 N CA -0.393 52.648 53.050 -0.015 0.000 0.792 169 N CB 1.569 40.092 38.487 0.059 0.000 1.425 169 N HN 0.591 nan 8.380 nan 0.000 0.478 170 D N -0.090 120.250 120.400 -0.100 0.000 2.639 170 D HA 0.272 4.913 4.640 0.000 0.000 0.271 170 D C -1.437 174.873 176.300 0.017 0.000 1.254 170 D CA -0.223 53.764 54.000 -0.021 0.000 0.810 170 D CB 1.095 41.865 40.800 -0.049 0.000 1.351 170 D HN 0.440 nan 8.370 nan 0.000 0.427 171 Y N -0.586 119.730 120.300 0.025 0.000 2.621 171 Y HA 0.532 5.082 4.550 0.000 0.000 0.334 171 Y C 0.545 176.481 175.900 0.060 0.000 1.074 171 Y CA -0.870 57.261 58.100 0.052 0.000 1.149 171 Y CB 0.564 39.106 38.460 0.137 0.000 1.302 171 Y HN 0.276 nan 8.280 nan 0.000 0.501 172 N N -0.615 118.192 118.700 0.178 0.000 2.693 172 N HA -0.164 4.576 4.740 0.000 0.000 0.249 172 N C -0.030 175.458 175.510 -0.037 0.000 1.119 172 N CA 1.293 54.377 53.050 0.056 0.000 0.717 172 N CB -1.513 37.010 38.487 0.061 0.000 1.071 172 N HN 0.929 nan 8.380 nan 0.000 0.555 173 V N -4.083 115.815 119.914 -0.027 0.000 3.159 173 V HA 0.340 4.460 4.120 0.000 0.000 0.333 173 V C 1.365 177.522 176.094 0.105 0.000 1.424 173 V CA -0.026 62.277 62.300 0.006 0.000 1.125 173 V CB 0.660 32.434 31.823 -0.082 0.000 1.075 173 V HN -0.069 nan 8.190 nan 0.000 0.482 174 E N 2.404 122.547 120.200 -0.095 0.000 2.112 174 E HA 0.231 4.581 4.350 0.000 0.000 0.190 174 E C 1.581 177.923 176.600 -0.429 0.000 0.979 174 E CA 1.156 57.251 56.400 -0.509 0.000 0.814 174 E CB -0.246 28.774 29.700 -1.133 0.000 0.762 174 E HN 0.737 nan 8.360 nan 0.000 0.460 175 G N 0.137 108.798 108.800 -0.231 0.000 2.547 175 G HA2 0.455 4.415 3.960 0.000 0.000 0.291 175 G HA3 0.455 4.415 3.960 0.000 0.000 0.291 175 G C -0.412 174.482 174.900 -0.010 0.000 1.211 175 G CA -0.747 44.290 45.100 -0.104 0.000 0.950 175 G HN 0.049 nan 8.290 nan 0.000 0.504 176 I N 2.136 122.706 120.570 -0.000 0.000 2.322 176 I HA 0.220 4.390 4.170 0.000 0.000 0.292 176 I C -0.202 175.905 176.117 -0.017 0.000 1.060 176 I CA -0.395 60.907 61.300 0.002 0.000 1.309 176 I CB 0.113 38.098 38.000 -0.026 0.000 1.415 176 I HN 0.658 nan 8.210 nan 0.000 0.492 177 N N 4.569 123.262 118.700 -0.012 0.000 3.243 177 N HA 0.453 5.194 4.740 0.000 0.000 0.280 177 N C 0.257 175.753 175.510 -0.023 0.000 1.545 177 N CA -0.474 52.564 53.050 -0.019 0.000 0.854 177 N CB 0.812 39.291 38.487 -0.014 0.000 1.612 177 N HN 0.255 nan 8.380 nan 0.000 0.577 178 A N -0.077 122.731 122.820 -0.019 0.000 1.940 178 A HA -0.167 4.153 4.320 0.000 0.000 0.219 178 A C 1.897 179.464 177.584 -0.028 0.000 1.176 178 A CA 1.831 53.857 52.037 -0.019 0.000 0.631 178 A CB -0.794 18.204 19.000 -0.004 0.000 0.814 178 A HN 0.720 nan 8.150 nan 0.000 0.446 179 K N 0.184 120.568 120.400 -0.027 0.000 2.001 179 K HA -0.145 4.175 4.320 0.000 0.000 0.208 179 K C 2.372 178.904 176.600 -0.113 0.000 1.048 179 K CA 1.763 58.019 56.287 -0.051 0.000 0.932 179 K CB -0.213 32.261 32.500 -0.044 0.000 0.715 179 K HN 0.615 nan 8.250 nan 0.000 0.437 180 S N 0.672 116.352 115.700 -0.035 0.000 2.423 180 S HA -0.096 4.374 4.470 0.000 0.000 0.231 180 S C 1.587 176.239 174.600 0.087 0.000 1.014 180 S CA 1.095 59.337 58.200 0.070 0.000 0.965 180 S CB -0.408 62.916 63.200 0.206 0.000 0.785 180 S HN 0.286 nan 8.310 nan 0.000 0.495 181 N N 2.107 120.796 118.700 -0.018 0.000 2.188 181 N HA 0.025 4.765 4.740 0.000 0.000 0.184 181 N C 1.893 177.360 175.510 -0.071 0.000 1.018 181 N CA 1.449 54.467 53.050 -0.054 0.000 0.858 181 N CB -0.824 37.617 38.487 -0.076 0.000 0.989 181 N HN 0.463 nan 8.380 nan 0.000 0.426 182 S N 1.043 116.641 115.700 -0.170 0.000 2.368 182 S HA -0.071 4.400 4.470 0.000 0.000 0.225 182 S C 1.889 176.100 174.600 -0.650 0.000 1.030 182 S CA 0.502 58.526 58.200 -0.293 0.000 0.999 182 S CB -0.308 62.762 63.200 -0.216 0.000 0.844 182 S HN 0.221 nan 8.310 nan 0.000 0.459 183 L N 0.793 121.487 121.223 -0.882 0.000 2.017 183 L HA -0.082 4.258 4.340 0.000 0.000 0.208 183 L C 1.999 178.801 176.870 -0.113 0.000 1.073 183 L CA 1.796 56.180 54.840 -0.760 0.000 0.745 183 L CB -0.984 40.815 42.059 -0.434 0.000 0.894 183 L HN 0.368 nan 8.230 nan 0.000 0.432 184 Y N 0.494 120.747 120.300 -0.078 0.000 2.128 184 Y HA -0.300 4.250 4.550 0.000 0.000 0.284 184 Y C 2.258 178.017 175.900 -0.237 0.000 1.154 184 Y CA 2.177 60.087 58.100 -0.316 0.000 1.149 184 Y CB -0.339 37.802 38.460 -0.531 0.000 0.976 184 Y HN 0.334 nan 8.280 nan 0.000 0.505 185 D N 0.323 120.714 120.400 -0.016 0.000 2.123 185 D HA -0.234 4.406 4.640 0.000 0.000 0.196 185 D C 2.252 178.477 176.300 -0.124 0.000 0.992 185 D CA 1.654 55.626 54.000 -0.047 0.000 0.833 185 D CB -0.644 40.159 40.800 0.004 0.000 0.954 185 D HN 0.491 nan 8.370 nan 0.000 0.455 186 L N 0.350 121.479 121.223 -0.156 0.000 2.027 186 L HA -0.154 4.187 4.340 0.000 0.000 0.206 186 L C 2.254 178.891 176.870 -0.389 0.000 1.074 186 L CA 0.940 55.631 54.840 -0.248 0.000 0.745 186 L CB -0.076 41.853 42.059 -0.217 0.000 0.898 186 L HN -0.134 nan 8.230 nan 0.000 0.433 187 V N 0.313 120.033 119.914 -0.324 0.000 2.287 187 V HA -0.347 3.773 4.120 0.000 0.000 0.248 187 V C 2.602 178.570 176.094 -0.210 0.000 1.053 187 V CA 2.330 64.474 62.300 -0.261 0.000 1.027 187 V CB -0.728 31.032 31.823 -0.105 0.000 0.646 187 V HN 0.515 nan 8.190 nan 0.000 0.447 188 K N 0.194 120.402 120.400 -0.321 0.000 2.057 188 K HA -0.277 4.044 4.320 0.000 0.000 0.207 188 K C 1.946 178.492 176.600 -0.090 0.000 1.049 188 K CA 2.164 58.291 56.287 -0.266 0.000 0.931 188 K CB -0.314 31.960 32.500 -0.377 0.000 0.714 188 K HN 0.551 nan 8.250 nan 0.000 0.440 189 D N -0.373 120.005 120.400 -0.037 0.000 2.097 189 D HA -0.186 4.454 4.640 0.000 0.000 0.195 189 D C 1.676 178.093 176.300 0.195 0.000 0.989 189 D CA 1.275 55.324 54.000 0.081 0.000 0.827 189 D CB -0.080 40.793 40.800 0.123 0.000 0.966 189 D HN 0.161 nan 8.370 nan 0.000 0.456 190 F N 0.923 120.814 119.950 -0.099 0.000 2.102 190 F HA -0.068 4.459 4.527 0.000 0.000 0.298 190 F C 2.334 178.080 175.800 -0.091 0.000 1.105 190 F CA 0.928 58.862 58.000 -0.111 0.000 1.239 190 F CB -0.611 38.277 39.000 -0.187 0.000 0.991 190 F HN -0.035 nan 8.300 nan 0.000 0.474 191 K N 0.237 120.699 120.400 0.103 0.000 2.057 191 K HA -0.052 4.269 4.320 0.000 0.000 0.207 191 K C 2.299 178.907 176.600 0.013 0.000 1.049 191 K CA 1.201 57.508 56.287 0.032 0.000 0.931 191 K CB -1.213 31.286 32.500 -0.001 0.000 0.714 191 K HN 0.215 nan 8.250 nan 0.000 0.440 192 A N 1.512 124.339 122.820 0.011 0.000 1.908 192 A HA -0.164 4.156 4.320 0.000 0.000 0.218 192 A C 2.007 179.591 177.584 0.000 0.000 1.181 192 A CA 1.457 53.495 52.037 0.003 0.000 0.627 192 A CB -0.304 18.698 19.000 0.003 0.000 0.818 192 A HN 0.279 nan 8.150 nan 0.000 0.445 193 R N -1.617 118.882 120.500 -0.002 0.000 2.317 193 R HA 0.235 4.575 4.340 0.000 0.000 0.208 193 R C 1.084 177.356 176.300 -0.046 0.000 0.914 193 R CA 0.483 56.566 56.100 -0.027 0.000 1.060 193 R CB 0.036 30.310 30.300 -0.043 0.000 1.015 193 R HN 0.682 nan 8.270 nan 0.000 0.498 194 G N 1.397 110.176 108.800 -0.036 0.000 2.176 194 G HA2 -0.249 3.711 3.960 0.000 0.000 0.252 194 G HA3 -0.249 3.711 3.960 0.000 0.000 0.252 194 G C 0.172 175.029 174.900 -0.072 0.000 1.024 194 G CA 0.045 45.123 45.100 -0.037 0.000 0.755 194 G HN 0.136 nan 8.290 nan 0.000 0.507 195 V N 1.289 121.117 119.914 -0.143 0.000 2.572 195 V HA 0.282 4.402 4.120 0.000 0.000 0.291 195 V C -1.198 174.832 176.094 -0.107 0.000 1.039 195 V CA -1.010 61.139 62.300 -0.252 0.000 1.055 195 V CB 0.969 32.343 31.823 -0.747 0.000 0.969 195 V HN 0.188 nan 8.190 nan 0.000 0.482 196 P HA 0.303 nan 4.420 nan 0.000 0.263 196 P C -0.811 176.569 177.300 0.133 0.000 1.195 196 P CA 0.111 63.260 63.100 0.082 0.000 0.762 196 P CB 0.382 32.161 31.700 0.131 0.000 0.799 197 L N 3.253 124.544 121.223 0.112 0.000 2.847 197 L HA 0.299 4.639 4.340 0.000 0.000 0.261 197 L C -0.652 176.280 176.870 0.103 0.000 0.926 197 L CA 0.325 55.209 54.840 0.072 0.000 1.010 197 L CB 1.622 43.626 42.059 -0.092 0.000 1.538 197 L HN 0.174 nan 8.230 nan 0.000 0.465 198 D N 2.869 123.361 120.400 0.154 0.000 2.479 198 D HA 0.298 4.939 4.640 0.000 0.000 0.216 198 D C -0.166 176.216 176.300 0.137 0.000 1.110 198 D CA 0.754 54.832 54.000 0.131 0.000 0.841 198 D CB 0.889 41.770 40.800 0.135 0.000 1.040 198 D HN 0.612 nan 8.370 nan 0.000 0.505 199 c N -0.667 118.027 118.600 0.157 0.000 3.285 199 c HA 0.774 5.345 4.570 0.000 0.000 0.325 199 c C -0.726 173.450 174.090 0.143 0.000 1.304 199 c CA -0.990 55.439 56.329 0.166 0.000 1.319 199 c CB 1.521 44.146 42.510 0.192 0.000 1.640 199 c HN -0.109 nan 8.230 nan 0.000 0.477 200 V N 1.255 121.240 119.914 0.118 0.000 2.588 200 V HA 0.830 4.950 4.120 0.000 0.000 0.304 200 V C 0.580 176.633 176.094 -0.067 0.000 1.042 200 V CA 0.166 62.433 62.300 -0.054 0.000 0.877 200 V CB 1.815 33.509 31.823 -0.214 0.000 0.996 200 V HN 1.399 nan 8.190 nan 0.000 0.425 201 G N 2.824 111.514 108.800 -0.182 0.000 2.356 201 G HA2 0.680 4.641 3.960 0.000 0.000 0.322 201 G HA3 0.680 4.641 3.960 0.000 0.000 0.322 201 G C -1.287 173.375 174.900 -0.397 0.000 1.125 201 G CA -0.297 44.745 45.100 -0.097 0.000 0.885 201 G HN 0.426 nan 8.290 nan 0.000 0.467 202 F N 1.089 121.022 119.950 -0.028 0.000 2.366 202 F HA 0.311 4.838 4.527 0.000 0.000 0.366 202 F C 1.554 177.343 175.800 -0.019 0.000 1.096 202 F CA -0.639 57.357 58.000 -0.007 0.000 1.060 202 F CB 2.071 41.137 39.000 0.109 0.000 1.282 202 F HN 0.525 nan 8.300 nan 0.000 0.450 203 Q N 1.146 120.962 119.800 0.026 0.000 2.096 203 Q HA -0.148 4.193 4.340 0.000 0.000 0.204 203 Q C 0.685 176.561 176.000 -0.207 0.000 0.982 203 Q CA 1.528 57.241 55.803 -0.150 0.000 0.850 203 Q CB -0.101 28.557 28.738 -0.134 0.000 0.901 203 Q HN 0.759 nan 8.270 nan 0.000 0.422 204 S N 0.371 116.050 115.700 -0.036 0.000 3.783 204 S HA -0.115 4.355 4.470 0.000 0.000 0.360 204 S C -0.739 173.797 174.600 -0.106 0.000 1.006 204 S CA 0.074 58.269 58.200 -0.007 0.000 1.115 204 S CB -1.677 61.603 63.200 0.133 0.000 0.893 204 S HN 0.416 nan 8.310 nan 0.000 0.475 205 H N 0.968 120.092 119.070 0.090 0.000 3.109 205 H HA 0.408 4.964 4.556 0.000 0.000 0.266 205 H C 0.671 176.031 175.328 0.053 0.000 1.334 205 H CA 0.207 56.326 56.048 0.118 0.000 1.456 205 H CB 0.005 29.885 29.762 0.197 0.000 1.587 205 H HN 0.429 nan 8.280 nan 0.000 0.500 206 L N 3.189 124.467 121.223 0.093 0.000 2.331 206 L HA 0.513 4.854 4.340 0.000 0.000 0.268 206 L C 0.501 177.353 176.870 -0.029 0.000 1.015 206 L CA -1.014 53.834 54.840 0.013 0.000 0.807 206 L CB 1.724 43.771 42.059 -0.019 0.000 1.293 206 L HN 0.294 nan 8.230 nan 0.000 0.451 207 I N 0.516 121.057 120.570 -0.048 0.000 2.460 207 I HA 0.244 4.414 4.170 0.000 0.000 0.298 207 I C -0.137 175.958 176.117 -0.037 0.000 0.989 207 I CA -0.989 60.271 61.300 -0.067 0.000 1.173 207 I CB 2.127 40.079 38.000 -0.080 0.000 1.338 207 I HN 0.162 nan 8.210 nan 0.000 0.456 208 V N 5.389 125.287 119.914 -0.026 0.000 2.644 208 V HA 0.054 4.174 4.120 0.000 0.000 0.305 208 V C 1.289 177.380 176.094 -0.005 0.000 1.053 208 V CA 1.587 63.886 62.300 -0.003 0.000 1.186 208 V CB 0.145 31.976 31.823 0.014 0.000 0.895 208 V HN 1.191 nan 8.190 nan 0.000 0.490 209 G N 4.066 112.867 108.800 0.001 0.000 2.159 209 G HA2 -0.256 3.704 3.960 0.000 0.000 0.256 209 G HA3 -0.256 3.704 3.960 0.000 0.000 0.256 209 G C 0.212 175.110 174.900 -0.004 0.000 0.977 209 G CA 0.390 45.491 45.100 0.000 0.000 0.652 209 G HN 0.765 nan 8.290 nan 0.000 0.531 210 Q N -0.095 119.700 119.800 -0.010 0.000 2.506 210 Q HA 0.448 4.788 4.340 0.000 0.000 0.380 210 Q C -0.213 175.778 176.000 -0.016 0.000 0.867 210 Q CA -0.402 55.394 55.803 -0.013 0.000 1.093 210 Q CB 1.904 30.632 28.738 -0.017 0.000 1.388 210 Q HN 0.259 nan 8.270 nan 0.000 0.400 211 V N 2.313 122.224 119.914 -0.003 0.000 2.461 211 V HA 0.236 4.356 4.120 0.000 0.000 0.275 211 V C -1.929 174.171 176.094 0.009 0.000 1.047 211 V CA -1.616 60.691 62.300 0.013 0.000 0.955 211 V CB 0.576 32.428 31.823 0.049 0.000 0.988 211 V HN 0.335 nan 8.190 nan 0.000 0.471 212 P HA 0.107 nan 4.420 nan 0.000 0.264 212 P C 1.057 178.379 177.300 0.037 0.000 1.193 212 P CA 0.209 63.284 63.100 -0.041 0.000 0.763 212 P CB 0.736 32.338 31.700 -0.163 0.000 0.810 213 G N 2.456 111.270 108.800 0.024 0.000 2.534 213 G HA2 -0.155 3.805 3.960 0.000 0.000 0.217 213 G HA3 -0.155 3.805 3.960 0.000 0.000 0.217 213 G C 0.594 175.522 174.900 0.047 0.000 1.128 213 G CA 0.212 45.333 45.100 0.036 0.000 0.784 213 G HN 0.582 nan 8.290 nan 0.000 0.542 214 D N -0.380 120.046 120.400 0.043 0.000 2.358 214 D HA 0.066 4.706 4.640 0.000 0.000 0.224 214 D C 1.431 177.796 176.300 0.109 0.000 1.123 214 D CA -0.815 53.214 54.000 0.048 0.000 0.833 214 D CB -0.280 40.530 40.800 0.016 0.000 0.946 214 D HN 0.117 nan 8.370 nan 0.000 0.505 215 F N 2.416 122.332 119.950 -0.056 0.000 2.095 215 F HA -0.078 4.449 4.527 0.000 0.000 0.298 215 F C 2.238 177.966 175.800 -0.120 0.000 1.104 215 F CA 0.960 58.904 58.000 -0.094 0.000 1.232 215 F CB -0.260 38.681 39.000 -0.098 0.000 0.987 215 F HN -0.000 nan 8.300 nan 0.000 0.475 216 R N 0.326 120.877 120.500 0.085 0.000 2.073 216 R HA -0.230 4.111 4.340 0.000 0.000 0.234 216 R C 2.331 178.635 176.300 0.006 0.000 1.134 216 R CA 1.897 57.974 56.100 -0.039 0.000 0.952 216 R CB -0.704 29.562 30.300 -0.056 0.000 0.850 216 R HN 0.453 nan 8.270 nan 0.000 0.433 217 Q N 0.224 120.043 119.800 0.032 0.000 2.096 217 Q HA -0.234 4.106 4.340 0.000 0.000 0.204 217 Q C 1.755 177.790 176.000 0.058 0.000 0.982 217 Q CA 2.138 57.959 55.803 0.030 0.000 0.850 217 Q CB -0.152 28.596 28.738 0.018 0.000 0.901 217 Q HN 0.291 nan 8.270 nan 0.000 0.422 218 N N 0.073 118.828 118.700 0.093 0.000 2.106 218 N HA -0.127 4.613 4.740 0.000 0.000 0.188 218 N C 1.793 177.442 175.510 0.232 0.000 1.029 218 N CA 1.275 54.429 53.050 0.172 0.000 0.848 218 N CB -0.293 38.298 38.487 0.173 0.000 1.007 218 N HN 0.260 nan 8.380 nan 0.000 0.423 219 L N 0.021 121.260 121.223 0.027 0.000 2.043 219 L HA -0.215 4.125 4.340 0.000 0.000 0.212 219 L C 2.488 179.422 176.870 0.106 0.000 1.075 219 L CA 1.393 56.180 54.840 -0.089 0.000 0.752 219 L CB -0.533 41.378 42.059 -0.246 0.000 0.891 219 L HN 0.308 nan 8.230 nan 0.000 0.432 220 Q N 0.651 120.497 119.800 0.078 0.000 2.119 220 Q HA -0.203 4.138 4.340 0.000 0.000 0.201 220 Q C 2.218 178.295 176.000 0.128 0.000 0.972 220 Q CA 1.675 57.527 55.803 0.082 0.000 0.847 220 Q CB -0.105 28.656 28.738 0.039 0.000 0.903 220 Q HN 0.498 nan 8.270 nan 0.000 0.433 221 R N -1.365 119.221 120.500 0.144 0.000 2.115 221 R HA -0.097 4.243 4.340 0.000 0.000 0.230 221 R C 1.798 178.226 176.300 0.213 0.000 1.111 221 R CA 1.483 57.666 56.100 0.139 0.000 0.976 221 R CB -0.772 29.537 30.300 0.015 0.000 0.870 221 R HN 0.208 nan 8.270 nan 0.000 0.445 222 F N 1.840 121.940 119.950 0.250 0.000 2.113 222 F HA 0.028 4.555 4.527 0.000 0.000 0.297 222 F C 2.899 178.775 175.800 0.127 0.000 1.103 222 F CA 1.508 59.642 58.000 0.222 0.000 1.248 222 F CB -0.524 38.671 39.000 0.326 0.000 0.999 222 F HN 0.160 nan 8.300 nan 0.000 0.475 223 A N -0.083 122.917 122.820 0.300 0.000 1.948 223 A HA -0.234 4.087 4.320 0.000 0.000 0.220 223 A C 1.777 179.432 177.584 0.118 0.000 1.177 223 A CA 2.205 54.349 52.037 0.177 0.000 0.636 223 A CB -0.864 18.212 19.000 0.127 0.000 0.815 223 A HN 0.311 nan 8.150 nan 0.000 0.449 224 D N -0.254 120.210 120.400 0.106 0.000 2.350 224 D HA -0.021 4.619 4.640 0.000 0.000 0.216 224 D C 1.554 177.876 176.300 0.038 0.000 0.968 224 D CA 0.488 54.528 54.000 0.066 0.000 0.894 224 D CB -0.222 40.617 40.800 0.064 0.000 0.909 224 D HN 0.492 nan 8.370 nan 0.000 0.520 225 L N -0.531 120.703 121.223 0.018 0.000 2.465 225 L HA 0.088 4.429 4.340 0.000 0.000 0.224 225 L C 1.281 178.148 176.870 -0.005 0.000 1.145 225 L CA 0.552 55.363 54.840 -0.049 0.000 0.834 225 L CB -0.167 41.792 42.059 -0.166 0.000 0.944 225 L HN 0.124 nan 8.230 nan 0.000 0.451 226 G N 0.666 109.487 108.800 0.035 0.000 2.167 226 G HA2 -0.162 3.799 3.960 0.000 0.000 0.194 226 G HA3 -0.162 3.799 3.960 0.000 0.000 0.194 226 G C -0.116 174.821 174.900 0.062 0.000 1.027 226 G CA -0.019 45.106 45.100 0.043 0.000 0.717 226 G HN 0.223 nan 8.290 nan 0.000 0.501 227 V N -3.602 116.366 119.914 0.091 0.000 3.102 227 V HA 0.896 5.017 4.120 0.000 0.000 0.312 227 V C -0.297 175.877 176.094 0.134 0.000 1.135 227 V CA -1.512 60.856 62.300 0.113 0.000 1.022 227 V CB 2.126 34.026 31.823 0.130 0.000 1.056 227 V HN 0.022 nan 8.190 nan 0.000 0.436 228 D N 1.295 121.776 120.400 0.135 0.000 2.329 228 D HA 0.614 5.254 4.640 0.000 0.000 0.246 228 D C 0.046 176.454 176.300 0.180 0.000 1.111 228 D CA 0.160 54.244 54.000 0.141 0.000 0.941 228 D CB 1.925 42.803 40.800 0.130 0.000 1.169 228 D HN 1.000 nan 8.370 nan 0.000 0.441 229 V N -1.452 118.569 119.914 0.178 0.000 3.001 229 V HA 0.808 4.928 4.120 0.000 0.000 0.314 229 V C -0.522 175.685 176.094 0.189 0.000 1.099 229 V CA -0.937 61.506 62.300 0.238 0.000 0.989 229 V CB 2.437 34.400 31.823 0.233 0.000 1.040 229 V HN 0.556 nan 8.190 nan 0.000 0.434 230 R N 1.707 122.357 120.500 0.250 0.000 2.604 230 R HA 0.649 4.989 4.340 0.000 0.000 0.270 230 R C -2.136 174.279 176.300 0.191 0.000 1.052 230 R CA -0.807 55.387 56.100 0.156 0.000 0.902 230 R CB 2.087 32.449 30.300 0.104 0.000 1.233 230 R HN 0.790 nan 8.270 nan 0.000 0.455 231 I N 3.015 123.645 120.570 0.099 0.000 2.312 231 I HA 0.155 4.325 4.170 0.000 0.000 0.291 231 I C 1.386 177.516 176.117 0.023 0.000 1.031 231 I CA 0.196 61.562 61.300 0.110 0.000 1.293 231 I CB 1.848 39.885 38.000 0.062 0.000 1.403 231 I HN 0.788 nan 8.210 nan 0.000 0.484 232 T N 0.713 115.249 114.554 -0.029 0.000 2.990 232 T HA 0.254 4.605 4.350 0.000 0.000 0.249 232 T C 0.706 175.321 174.700 -0.142 0.000 1.039 232 T CA 0.155 62.158 62.100 -0.162 0.000 1.036 232 T CB 0.081 68.825 68.868 -0.207 0.000 0.994 232 T HN 0.551 nan 8.240 nan 0.000 0.489 233 E N 1.003 121.087 120.200 -0.192 0.000 3.843 233 E HA 0.291 4.641 4.350 0.000 0.000 0.189 233 E C -1.045 175.422 176.600 -0.220 0.000 1.013 233 E CA -0.470 55.773 56.400 -0.262 0.000 1.395 233 E CB 0.736 29.866 29.700 -0.950 0.000 1.136 233 E HN 0.208 nan 8.360 nan 0.000 0.444 234 L N 3.019 124.246 121.223 0.008 0.000 2.559 234 L HA 0.087 4.427 4.340 0.000 0.000 0.274 234 L C -0.550 176.451 176.870 0.217 0.000 1.205 234 L CA 0.787 55.659 54.840 0.054 0.000 0.907 234 L CB 0.039 42.165 42.059 0.111 0.000 1.153 234 L HN 0.157 nan 8.230 nan 0.000 0.490 235 D N 4.126 124.641 120.400 0.193 0.000 2.609 235 D HA 0.481 5.121 4.640 0.000 0.000 0.239 235 D C -0.960 175.419 176.300 0.131 0.000 1.229 235 D CA -0.408 53.774 54.000 0.303 0.000 0.808 235 D CB 0.725 41.836 40.800 0.518 0.000 1.448 235 D HN 0.386 nan 8.370 nan 0.000 0.433 236 I N 0.666 121.307 120.570 0.117 0.000 2.542 236 I HA 0.289 4.459 4.170 0.000 0.000 0.278 236 I C -0.187 175.970 176.117 0.067 0.000 1.069 236 I CA -0.877 60.437 61.300 0.022 0.000 1.100 236 I CB 1.065 39.003 38.000 -0.104 0.000 1.204 236 I HN 0.312 nan 8.210 nan 0.000 0.470 237 R N 6.462 126.961 120.500 -0.002 0.000 2.459 237 R HA 0.824 5.165 4.340 0.000 0.000 0.281 237 R C -0.594 175.676 176.300 -0.050 0.000 1.050 237 R CA -0.638 55.435 56.100 -0.045 0.000 1.055 237 R CB 1.552 31.747 30.300 -0.176 0.000 1.045 237 R HN 0.651 nan 8.270 nan 0.000 0.495 238 M N 0.026 119.608 119.600 -0.030 0.000 2.691 238 M HA 0.541 5.022 4.480 0.000 0.000 0.293 238 M C -0.690 175.595 176.300 -0.025 0.000 1.259 238 M CA -1.291 53.996 55.300 -0.021 0.000 0.827 238 M CB 2.054 34.658 32.600 0.006 0.000 1.753 238 M HN 0.318 nan 8.290 nan 0.000 0.465 239 R N 2.278 122.768 120.500 -0.017 0.000 2.489 239 R HA 0.227 4.567 4.340 0.000 0.000 0.287 239 R C -0.202 176.097 176.300 -0.002 0.000 1.053 239 R CA 0.217 56.312 56.100 -0.009 0.000 1.036 239 R CB 0.572 30.869 30.300 -0.004 0.000 0.966 239 R HN 0.896 nan 8.270 nan 0.000 0.432 240 T N 0.940 115.494 114.554 0.000 0.000 2.913 240 T HA 0.471 4.821 4.350 0.000 0.000 0.287 240 T C -1.659 173.043 174.700 0.003 0.000 1.008 240 T CA -1.424 60.677 62.100 0.003 0.000 1.067 240 T CB 1.194 70.064 68.868 0.003 0.000 0.996 240 T HN 0.370 nan 8.240 nan 0.000 0.513 241 P HA 0.273 nan 4.420 nan 0.000 0.276 241 P C -0.000 177.302 177.300 0.004 0.000 1.244 241 P CA -0.596 62.506 63.100 0.003 0.000 0.801 241 P CB 0.634 32.335 31.700 0.002 0.000 1.006 242 S N 0.593 116.296 115.700 0.005 0.000 2.576 242 S HA 0.307 4.777 4.470 0.000 0.000 0.272 242 S C -0.030 174.572 174.600 0.004 0.000 1.352 242 S CA -0.266 57.938 58.200 0.007 0.000 1.021 242 S CB 0.074 63.279 63.200 0.009 0.000 0.887 242 S HN 0.678 nan 8.310 nan 0.000 0.542 243 D N -0.365 120.038 120.400 0.004 0.000 2.744 243 D HA 0.624 5.264 4.640 0.000 0.000 0.304 243 D C 0.750 177.051 176.300 0.002 0.000 1.179 243 D CA -0.391 53.610 54.000 0.002 0.000 1.024 243 D CB 0.707 41.508 40.800 0.002 0.000 1.453 243 D HN 0.533 nan 8.370 nan 0.000 0.529 244 A N -0.359 122.461 122.820 -0.000 0.000 1.902 244 A HA -0.080 4.240 4.320 0.000 0.000 0.217 244 A C 1.946 179.531 177.584 0.001 0.000 1.181 244 A CA 2.309 54.345 52.037 -0.002 0.000 0.623 244 A CB -1.371 17.627 19.000 -0.003 0.000 0.818 244 A HN 0.622 nan 8.150 nan 0.000 0.443 245 T N 0.136 114.692 114.554 0.003 0.000 2.708 245 T HA -0.153 4.197 4.350 0.000 0.000 0.266 245 T C 1.943 176.648 174.700 0.009 0.000 1.037 245 T CA 1.869 63.972 62.100 0.004 0.000 1.146 245 T CB -0.229 68.641 68.868 0.004 0.000 0.865 245 T HN 0.564 nan 8.240 nan 0.000 0.435 246 K N 0.672 121.078 120.400 0.010 0.000 2.057 246 K HA 0.044 4.364 4.320 0.000 0.000 0.207 246 K C 2.253 178.867 176.600 0.024 0.000 1.049 246 K CA 1.005 57.302 56.287 0.016 0.000 0.931 246 K CB -0.332 32.177 32.500 0.014 0.000 0.714 246 K HN 0.272 nan 8.250 nan 0.000 0.440 247 L N 0.368 121.602 121.223 0.018 0.000 2.093 247 L HA -0.148 4.193 4.340 0.000 0.000 0.208 247 L C 2.548 179.430 176.870 0.020 0.000 1.085 247 L CA 0.922 55.773 54.840 0.019 0.000 0.755 247 L CB -0.502 41.558 42.059 0.002 0.000 0.904 247 L HN 0.214 nan 8.230 nan 0.000 0.435 248 A N -0.331 122.497 122.820 0.014 0.000 1.898 248 A HA -0.173 4.147 4.320 0.000 0.000 0.216 248 A C 2.368 179.967 177.584 0.025 0.000 1.181 248 A CA 2.201 54.246 52.037 0.013 0.000 0.620 248 A CB -0.860 18.143 19.000 0.006 0.000 0.819 248 A HN 0.355 nan 8.150 nan 0.000 0.442 249 T N -0.334 114.236 114.554 0.027 0.000 2.708 249 T HA -0.206 4.144 4.350 0.000 0.000 0.266 249 T C 2.081 176.814 174.700 0.056 0.000 1.037 249 T CA 1.634 63.752 62.100 0.031 0.000 1.146 249 T CB -0.293 68.588 68.868 0.023 0.000 0.865 249 T HN 0.660 nan 8.240 nan 0.000 0.435 250 Q N 0.739 120.585 119.800 0.077 0.000 2.096 250 Q HA -0.142 4.198 4.340 0.000 0.000 0.204 250 Q C 2.456 178.588 176.000 0.219 0.000 0.982 250 Q CA 1.602 57.495 55.803 0.148 0.000 0.850 250 Q CB -0.320 28.517 28.738 0.165 0.000 0.901 250 Q HN 0.548 nan 8.270 nan 0.000 0.422 251 A N 0.807 123.704 122.820 0.127 0.000 1.877 251 A HA -0.113 4.208 4.320 0.000 0.000 0.216 251 A C 2.332 179.975 177.584 0.099 0.000 1.186 251 A CA 1.713 53.809 52.037 0.098 0.000 0.620 251 A CB -1.109 17.903 19.000 0.021 0.000 0.822 251 A HN 0.579 nan 8.150 nan 0.000 0.443 252 A N 0.011 122.868 122.820 0.062 0.000 1.940 252 A HA -0.219 4.101 4.320 0.000 0.000 0.219 252 A C 1.747 179.358 177.584 0.046 0.000 1.176 252 A CA 2.027 54.087 52.037 0.039 0.000 0.631 252 A CB -0.594 18.419 19.000 0.022 0.000 0.814 252 A HN 0.490 nan 8.150 nan 0.000 0.446 253 D N -1.505 118.933 120.400 0.063 0.000 2.117 253 D HA -0.118 4.522 4.640 0.000 0.000 0.198 253 D C 1.675 177.978 176.300 0.005 0.000 0.982 253 D CA 1.240 55.255 54.000 0.025 0.000 0.828 253 D CB -0.463 40.340 40.800 0.004 0.000 0.967 253 D HN 0.599 nan 8.370 nan 0.000 0.464 254 Y N 1.335 121.638 120.300 0.005 0.000 2.165 254 Y HA -0.193 4.357 4.550 0.000 0.000 0.286 254 Y C 2.485 178.344 175.900 -0.069 0.000 1.155 254 Y CA 1.451 59.547 58.100 -0.008 0.000 1.164 254 Y CB -0.068 38.389 38.460 -0.004 0.000 0.978 254 Y HN -0.111 nan 8.280 nan 0.000 0.513 255 K N 0.643 121.088 120.400 0.074 0.000 2.057 255 K HA -0.224 4.096 4.320 0.000 0.000 0.207 255 K C 1.946 178.504 176.600 -0.069 0.000 1.049 255 K CA 1.686 57.954 56.287 -0.032 0.000 0.931 255 K CB -0.109 32.373 32.500 -0.031 0.000 0.714 255 K HN 0.211 nan 8.250 nan 0.000 0.440 256 K N 0.161 120.538 120.400 -0.039 0.000 2.063 256 K HA -0.125 4.195 4.320 0.000 0.000 0.208 256 K C 2.026 178.569 176.600 -0.094 0.000 1.048 256 K CA 1.613 57.871 56.287 -0.048 0.000 0.928 256 K CB -0.063 32.434 32.500 -0.005 0.000 0.713 256 K HN -0.001 nan 8.250 nan 0.000 0.442 257 V N 0.776 120.634 119.914 -0.092 0.000 2.307 257 V HA -0.209 3.911 4.120 0.000 0.000 0.245 257 V C 2.229 178.158 176.094 -0.275 0.000 1.045 257 V CA 1.485 63.681 62.300 -0.174 0.000 1.024 257 V CB -0.279 31.493 31.823 -0.085 0.000 0.651 257 V HN 0.086 nan 8.190 nan 0.000 0.449 258 V N -0.478 119.294 119.914 -0.235 0.000 2.407 258 V HA -0.301 3.820 4.120 0.000 0.000 0.248 258 V C 2.434 178.317 176.094 -0.352 0.000 1.055 258 V CA 1.896 63.974 62.300 -0.370 0.000 1.049 258 V CB -0.732 30.752 31.823 -0.565 0.000 0.662 258 V HN 0.575 nan 8.190 nan 0.000 0.455 259 Q N -0.261 119.382 119.800 -0.261 0.000 2.084 259 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 259 Q C 2.463 178.343 176.000 -0.200 0.000 0.978 259 Q CA 1.684 57.367 55.803 -0.200 0.000 0.844 259 Q CB -0.391 28.264 28.738 -0.139 0.000 0.898 259 Q HN 0.680 nan 8.270 nan 0.000 0.426 260 A N 0.368 123.036 122.820 -0.253 0.000 1.908 260 A HA -0.248 4.072 4.320 0.000 0.000 0.218 260 A C 2.319 179.718 177.584 -0.308 0.000 1.181 260 A CA 1.538 53.395 52.037 -0.301 0.000 0.627 260 A CB -1.262 17.445 19.000 -0.488 0.000 0.818 260 A HN 0.598 nan 8.150 nan 0.000 0.445 261 c N -0.767 117.630 118.600 -0.337 0.000 2.432 261 c HA -0.103 4.467 4.570 0.000 0.000 0.277 261 c C 2.731 176.743 174.090 -0.130 0.000 1.249 261 c CA 1.594 57.782 56.329 -0.234 0.000 1.725 261 c CB -1.082 41.310 42.510 -0.196 0.000 2.028 261 c HN 0.591 nan 8.230 nan 0.000 0.477 262 M N 0.246 119.767 119.600 -0.132 0.000 2.195 262 M HA -0.166 4.315 4.480 0.000 0.000 0.260 262 M C 1.963 178.230 176.300 -0.054 0.000 1.066 262 M CA 1.655 56.915 55.300 -0.067 0.000 1.089 262 M CB -1.443 31.106 32.600 -0.085 0.000 1.377 262 M HN 0.574 nan 8.290 nan 0.000 0.411 263 Q N -0.475 119.276 119.800 -0.082 0.000 2.444 263 Q HA 0.076 4.416 4.340 0.000 0.000 0.206 263 Q C -0.289 175.683 176.000 -0.047 0.000 0.948 263 Q CA 0.081 55.848 55.803 -0.061 0.000 0.946 263 Q CB 0.428 29.123 28.738 -0.071 0.000 1.027 263 Q HN 0.215 nan 8.270 nan 0.000 0.513 264 V N 1.085 120.968 119.914 -0.051 0.000 2.378 264 V HA 0.045 4.165 4.120 0.000 0.000 0.288 264 V C 1.172 177.264 176.094 -0.004 0.000 1.016 264 V CA -0.191 62.092 62.300 -0.029 0.000 0.840 264 V CB 1.382 33.175 31.823 -0.049 0.000 0.994 264 V HN 0.327 nan 8.190 nan 0.000 0.431 265 T N 1.916 116.476 114.554 0.011 0.000 2.833 265 T HA -0.155 4.195 4.350 0.000 0.000 0.269 265 T C 1.363 176.085 174.700 0.035 0.000 1.054 265 T CA 1.109 63.222 62.100 0.023 0.000 1.135 265 T CB -0.134 68.748 68.868 0.024 0.000 0.869 265 T HN 0.571 nan 8.240 nan 0.000 0.466 266 R N -0.037 120.489 120.500 0.042 0.000 2.356 266 R HA 0.305 4.645 4.340 0.000 0.000 0.234 266 R C 0.392 176.732 176.300 0.066 0.000 0.929 266 R CA -0.315 55.821 56.100 0.060 0.000 1.084 266 R CB -0.459 29.885 30.300 0.074 0.000 1.105 266 R HN 0.384 nan 8.270 nan 0.000 0.515 267 c N 2.293 120.918 118.600 0.042 0.000 2.540 267 c HA 0.107 4.677 4.570 0.000 0.000 0.377 267 c C 1.672 175.802 174.090 0.066 0.000 1.274 267 c CA -0.629 55.721 56.329 0.036 0.000 1.718 267 c CB 0.283 42.777 42.510 -0.027 0.000 2.391 267 c HN 0.482 nan 8.230 nan 0.000 0.565 268 Q N 3.622 123.476 119.800 0.089 0.000 2.230 268 Q HA 0.211 4.552 4.340 0.000 0.000 0.202 268 Q C 1.167 177.242 176.000 0.124 0.000 0.963 268 Q CA 1.282 57.147 55.803 0.102 0.000 0.866 268 Q CB -0.069 28.736 28.738 0.113 0.000 0.931 268 Q HN 1.114 nan 8.270 nan 0.000 0.452 269 G N -1.336 107.544 108.800 0.133 0.000 2.350 269 G HA2 0.216 4.176 3.960 0.000 0.000 0.276 269 G HA3 0.216 4.176 3.960 0.000 0.000 0.276 269 G C -1.791 173.223 174.900 0.189 0.000 1.313 269 G CA -0.529 44.701 45.100 0.216 0.000 0.903 269 G HN -0.069 nan 8.290 nan 0.000 0.490 270 V N 0.393 120.496 119.914 0.314 0.000 2.577 270 V HA 0.720 4.840 4.120 0.000 0.000 0.303 270 V C -0.247 175.983 176.094 0.228 0.000 1.042 270 V CA -0.505 61.962 62.300 0.279 0.000 0.872 270 V CB 1.821 33.879 31.823 0.391 0.000 0.998 270 V HN 0.906 nan 8.190 nan 0.000 0.423 271 T N 4.267 118.864 114.554 0.071 0.000 2.779 271 T HA 0.544 4.894 4.350 0.000 0.000 0.280 271 T C -0.222 174.518 174.700 0.067 0.000 0.987 271 T CA -0.404 61.675 62.100 -0.034 0.000 0.966 271 T CB 1.517 70.308 68.868 -0.129 0.000 0.933 271 T HN 0.671 nan 8.240 nan 0.000 0.442 272 V N 1.162 121.112 119.914 0.059 0.000 2.644 272 V HA 0.475 4.595 4.120 0.000 0.000 0.295 272 V C 0.188 176.439 176.094 0.263 0.000 1.053 272 V CA -1.116 61.336 62.300 0.253 0.000 0.987 272 V CB 1.297 33.360 31.823 0.400 0.000 1.006 272 V HN 1.002 nan 8.190 nan 0.000 0.472 273 W N 5.066 126.453 121.300 0.145 0.000 1.496 273 W HA 0.549 5.209 4.660 0.000 0.000 0.422 273 W C 0.556 177.218 176.519 0.238 0.000 0.638 273 W CA 0.708 58.140 57.345 0.145 0.000 2.105 273 W CB 0.009 29.605 29.460 0.227 0.000 1.639 273 W HN 1.277 nan 8.180 nan 0.000 0.304 274 G N 0.903 109.711 108.800 0.014 0.000 2.381 274 G HA2 -0.173 3.788 3.960 0.000 0.000 0.672 274 G HA3 -0.173 3.788 3.960 0.000 0.000 0.672 274 G C -0.185 174.829 174.900 0.190 0.000 1.324 274 G CA -0.602 44.555 45.100 0.094 0.000 0.975 274 G HN 0.174 nan 8.290 nan 0.000 0.593 275 I N -0.506 120.166 120.570 0.171 0.000 2.900 275 I HA 0.243 4.413 4.170 0.000 0.000 0.251 275 I C 1.498 177.803 176.117 0.314 0.000 1.102 275 I CA 1.180 62.569 61.300 0.148 0.000 1.457 275 I CB 0.555 38.386 38.000 -0.280 0.000 1.285 275 I HN 0.605 nan 8.210 nan 0.000 0.459 276 T N -0.571 114.116 114.554 0.222 0.000 2.863 276 T HA 0.160 4.510 4.350 0.000 0.000 0.285 276 T C 0.311 175.048 174.700 0.063 0.000 1.009 276 T CA -0.627 61.528 62.100 0.091 0.000 0.989 276 T CB 1.344 70.035 68.868 -0.295 0.000 1.004 276 T HN 0.033 nan 8.240 nan 0.000 0.455 277 D N 2.398 122.820 120.400 0.038 0.000 2.271 277 D HA -0.101 4.540 4.640 0.000 0.000 0.207 277 D C 1.746 178.002 176.300 -0.073 0.000 0.983 277 D CA 1.017 55.031 54.000 0.023 0.000 0.878 277 D CB 0.135 40.944 40.800 0.015 0.000 0.920 277 D HN 0.646 nan 8.370 nan 0.000 0.479 278 K N -0.492 119.748 120.400 -0.266 0.000 2.152 278 K HA -0.184 4.136 4.320 0.000 0.000 0.206 278 K C 0.848 177.202 176.600 -0.410 0.000 1.048 278 K CA 1.182 57.181 56.287 -0.480 0.000 0.933 278 K CB 0.057 32.013 32.500 -0.907 0.000 0.721 278 K HN 0.196 nan 8.250 nan 0.000 0.447 279 Y N -0.699 119.648 120.300 0.078 0.000 2.500 279 Y HA 0.257 4.808 4.550 0.000 0.000 0.246 279 Y C 0.497 176.497 175.900 0.167 0.000 1.146 279 Y CA -0.665 57.504 58.100 0.114 0.000 1.230 279 Y CB 0.200 38.735 38.460 0.126 0.000 1.214 279 Y HN -0.129 nan 8.280 nan 0.000 0.526 280 S N 2.140 118.010 115.700 0.284 0.000 2.558 280 S HA -0.109 4.361 4.470 0.000 0.000 0.293 280 S C 1.384 176.188 174.600 0.340 0.000 1.292 280 S CA -0.077 58.326 58.200 0.338 0.000 1.063 280 S CB 0.280 63.625 63.200 0.242 0.000 0.831 280 S HN 0.605 nan 8.310 nan 0.000 0.499 281 W N 5.538 126.993 121.300 0.258 0.000 2.421 281 W HA -0.039 4.621 4.660 0.001 0.000 0.270 281 W C 1.087 177.733 176.519 0.211 0.000 1.233 281 W CA 0.842 58.327 57.345 0.233 0.000 1.226 281 W CB -1.706 27.930 29.460 0.293 0.000 1.121 281 W HN 0.485 nan 8.180 nan 0.000 0.579 282 V N 3.272 122.834 119.914 -0.586 0.000 2.233 282 V HA -0.264 3.856 4.120 0.000 0.000 0.247 282 V C -0.070 175.910 176.094 -0.191 0.000 1.050 282 V CA 2.811 64.715 62.300 -0.660 0.000 1.010 282 V CB -2.118 29.440 31.823 -0.443 0.000 0.637 282 V HN -0.036 nan 8.190 nan 0.000 0.444 283 P HA -0.116 nan 4.420 nan 0.000 0.219 283 P C 1.030 178.320 177.300 -0.017 0.000 1.146 283 P CA 1.374 64.466 63.100 -0.013 0.000 0.808 283 P CB -0.079 31.625 31.700 0.008 0.000 0.779 284 D N -1.333 119.058 120.400 -0.015 0.000 2.224 284 D HA -0.061 4.579 4.640 0.000 0.000 0.205 284 D C 1.832 178.085 176.300 -0.079 0.000 0.965 284 D CA 0.947 54.943 54.000 -0.007 0.000 0.852 284 D CB -0.221 40.613 40.800 0.057 0.000 0.947 284 D HN 0.069 nan 8.370 nan 0.000 0.494 285 V N -0.396 119.401 119.914 -0.196 0.000 2.795 285 V HA 0.033 4.153 4.120 0.000 0.000 0.243 285 V C 0.238 175.940 176.094 -0.653 0.000 1.069 285 V CA 0.587 62.616 62.300 -0.452 0.000 1.089 285 V CB 0.082 31.529 31.823 -0.628 0.000 0.756 285 V HN -0.030 nan 8.190 nan 0.000 0.471 286 F N 2.343 122.198 119.950 -0.158 0.000 2.359 286 F HA 0.466 4.993 4.527 0.000 0.000 0.370 286 F C -2.375 173.373 175.800 -0.087 0.000 1.077 286 F CA -3.086 54.840 58.000 -0.123 0.000 1.136 286 F CB 0.646 39.544 39.000 -0.170 0.000 1.387 286 F HN -0.021 nan 8.300 nan 0.000 0.468 287 P HA 0.075 nan 4.420 nan 0.000 0.261 287 P C 0.914 178.242 177.300 0.047 0.000 1.183 287 P CA 0.971 64.093 63.100 0.036 0.000 0.761 287 P CB 0.867 32.578 31.700 0.019 0.000 0.785 288 G N 2.255 111.074 108.800 0.031 0.000 2.179 288 G HA2 -0.226 3.734 3.960 0.000 0.000 0.260 288 G HA3 -0.226 3.734 3.960 0.000 0.000 0.260 288 G C -0.057 174.854 174.900 0.018 0.000 0.977 288 G CA -0.050 45.063 45.100 0.022 0.000 0.641 288 G HN 0.588 nan 8.290 nan 0.000 0.533 289 E N -0.561 119.655 120.200 0.026 0.000 2.222 289 E HA 0.685 5.035 4.350 0.000 0.000 0.267 289 E C 0.631 177.221 176.600 -0.016 0.000 0.963 289 E CA -0.249 56.146 56.400 -0.008 0.000 0.837 289 E CB 1.971 31.645 29.700 -0.043 0.000 1.183 289 E HN 0.892 nan 8.360 nan 0.000 0.403 290 G N -0.160 108.621 108.800 -0.032 0.000 2.455 290 G HA2 0.313 4.274 3.960 0.000 0.000 0.223 290 G HA3 0.313 4.274 3.960 0.000 0.000 0.223 290 G C -0.821 174.086 174.900 0.011 0.000 1.226 290 G CA 0.093 45.183 45.100 -0.016 0.000 0.948 290 G HN 0.912 nan 8.290 nan 0.000 0.478 291 A N -1.406 121.433 122.820 0.031 0.000 2.665 291 A HA 0.155 4.475 4.320 0.000 0.000 0.301 291 A C 1.701 179.342 177.584 0.094 0.000 1.509 291 A CA 2.198 54.267 52.037 0.052 0.000 0.789 291 A CB -1.542 17.478 19.000 0.034 0.000 1.024 291 A HN 2.557 nan 8.150 nan 0.000 0.460 292 A N -1.234 121.662 122.820 0.127 0.000 2.195 292 A HA 0.558 4.878 4.320 0.000 0.000 0.210 292 A C 0.958 178.739 177.584 0.329 0.000 1.165 292 A CA 0.996 53.150 52.037 0.195 0.000 0.806 292 A CB 0.099 19.199 19.000 0.166 0.000 0.847 292 A HN 0.746 nan 8.150 nan 0.000 0.482 293 L N -2.126 119.270 121.223 0.288 0.000 2.421 293 L HA 0.321 4.662 4.340 0.000 0.000 0.267 293 L C 1.428 178.409 176.870 0.186 0.000 1.036 293 L CA -0.698 54.347 54.840 0.342 0.000 0.829 293 L CB 1.368 43.638 42.059 0.352 0.000 1.437 293 L HN -0.047 nan 8.230 nan 0.000 0.488 294 V N -1.189 118.834 119.914 0.182 0.000 2.788 294 V HA -0.030 4.091 4.120 0.000 0.000 0.251 294 V C 0.086 176.065 176.094 -0.191 0.000 1.068 294 V CA 0.758 62.978 62.300 -0.134 0.000 1.090 294 V CB -0.184 31.526 31.823 -0.188 0.000 0.710 294 V HN 0.428 nan 8.190 nan 0.000 0.467 295 W N 1.268 122.621 121.300 0.089 0.000 2.606 295 W HA 0.387 5.047 4.660 0.000 0.000 0.332 295 W C -0.258 176.250 176.519 -0.018 0.000 1.052 295 W CA -0.996 56.379 57.345 0.050 0.000 1.223 295 W CB 1.448 30.963 29.460 0.092 0.000 1.383 295 W HN 0.260 nan 8.180 nan 0.000 0.524 296 D N 0.358 120.842 120.400 0.140 0.000 2.414 296 D HA 0.218 4.858 4.640 0.000 0.000 0.259 296 D C 1.067 177.322 176.300 -0.075 0.000 1.269 296 D CA -0.356 53.663 54.000 0.031 0.000 1.028 296 D CB 0.214 41.020 40.800 0.010 0.000 1.093 296 D HN 0.272 nan 8.370 nan 0.000 0.545 297 A N -0.756 121.995 122.820 -0.116 0.000 2.209 297 A HA 0.012 4.332 4.320 0.000 0.000 0.212 297 A C 1.580 179.011 177.584 -0.256 0.000 1.158 297 A CA 0.660 52.558 52.037 -0.233 0.000 0.742 297 A CB -0.476 18.430 19.000 -0.157 0.000 0.790 297 A HN 0.378 nan 8.150 nan 0.000 0.472 298 S N -1.648 113.981 115.700 -0.119 0.000 2.601 298 S HA 0.334 4.804 4.470 0.000 0.000 0.244 298 S C -0.408 174.294 174.600 0.170 0.000 1.001 298 S CA -0.502 57.706 58.200 0.013 0.000 0.984 298 S CB -0.460 62.769 63.200 0.049 0.000 0.842 298 S HN 0.547 nan 8.310 nan 0.000 0.474 299 Y N -0.332 120.030 120.300 0.103 0.000 4.177 299 Y HA -0.319 4.231 4.550 0.000 0.000 0.227 299 Y C 0.701 176.780 175.900 0.299 0.000 1.154 299 Y CA 0.233 58.440 58.100 0.179 0.000 1.887 299 Y CB -2.417 36.075 38.460 0.053 0.000 1.594 299 Y HN 0.417 nan 8.280 nan 0.000 0.668 300 A N 0.626 123.620 122.820 0.290 0.000 2.331 300 A HA 0.517 4.837 4.320 0.000 0.000 0.283 300 A C 0.445 178.067 177.584 0.065 0.000 1.142 300 A CA -0.833 51.309 52.037 0.174 0.000 0.812 300 A CB 0.424 19.462 19.000 0.062 0.000 1.074 300 A HN 0.298 nan 8.150 nan 0.000 0.497 301 K N 2.012 122.326 120.400 -0.144 0.000 2.484 301 K HA 0.077 4.398 4.320 0.000 0.000 0.280 301 K C -0.067 176.351 176.600 -0.303 0.000 1.013 301 K CA 0.676 56.651 56.287 -0.521 0.000 1.029 301 K CB 0.442 32.524 32.500 -0.698 0.000 0.902 301 K HN 0.633 nan 8.250 nan 0.000 0.481 302 K N 3.158 123.378 120.400 -0.299 0.000 2.177 302 K HA 0.153 4.473 4.320 0.000 0.000 0.238 302 K C -1.776 174.731 176.600 -0.156 0.000 1.015 302 K CA -1.903 54.281 56.287 -0.172 0.000 0.922 302 K CB 0.543 32.966 32.500 -0.128 0.000 1.127 302 K HN 0.176 nan 8.250 nan 0.000 0.469 303 P HA -0.187 nan 4.420 nan 0.000 0.221 303 P C 0.647 177.893 177.300 -0.091 0.000 1.145 303 P CA 1.093 64.148 63.100 -0.075 0.000 0.795 303 P CB 0.083 31.757 31.700 -0.043 0.000 0.775 304 A N -1.213 121.517 122.820 -0.151 0.000 1.986 304 A HA -0.272 4.048 4.320 0.000 0.000 0.220 304 A C 2.185 179.595 177.584 -0.291 0.000 1.171 304 A CA 1.579 53.451 52.037 -0.275 0.000 0.640 304 A CB -1.857 16.781 19.000 -0.602 0.000 0.811 304 A HN 0.183 nan 8.150 nan 0.000 0.451 305 Y N 0.518 120.572 120.300 -0.410 0.000 2.097 305 Y HA -0.172 4.379 4.550 0.000 0.000 0.282 305 Y C 2.708 178.449 175.900 -0.266 0.000 1.152 305 Y CA 1.677 59.527 58.100 -0.416 0.000 1.136 305 Y CB -0.645 37.507 38.460 -0.513 0.000 0.975 305 Y HN 0.309 nan 8.280 nan 0.000 0.498 306 A N 0.268 123.127 122.820 0.065 0.000 1.933 306 A HA -0.123 4.197 4.320 0.000 0.000 0.218 306 A C 2.392 179.931 177.584 -0.075 0.000 1.175 306 A CA 1.875 53.921 52.037 0.015 0.000 0.628 306 A CB -1.480 17.532 19.000 0.021 0.000 0.814 306 A HN 0.626 nan 8.150 nan 0.000 0.444 307 A N -0.588 122.179 122.820 -0.088 0.000 1.902 307 A HA 0.015 4.335 4.320 0.000 0.000 0.217 307 A C 2.220 179.728 177.584 -0.128 0.000 1.181 307 A CA 1.739 53.728 52.037 -0.080 0.000 0.623 307 A CB -0.857 18.123 19.000 -0.034 0.000 0.818 307 A HN 0.375 nan 8.150 nan 0.000 0.443 308 V N -0.170 119.626 119.914 -0.197 0.000 2.295 308 V HA -0.287 3.833 4.120 0.000 0.000 0.246 308 V C 2.663 178.615 176.094 -0.236 0.000 1.049 308 V CA 1.948 64.087 62.300 -0.268 0.000 1.024 308 V CB -0.650 30.957 31.823 -0.359 0.000 0.648 308 V HN 0.512 nan 8.190 nan 0.000 0.447 309 M N -0.285 119.161 119.600 -0.257 0.000 2.073 309 M HA -0.244 4.237 4.480 0.000 0.000 0.258 309 M C 2.244 178.502 176.300 -0.070 0.000 1.070 309 M CA 2.034 57.236 55.300 -0.163 0.000 1.103 309 M CB -0.975 31.523 32.600 -0.170 0.000 1.321 309 M HN 0.458 nan 8.290 nan 0.000 0.405 310 E N -0.230 119.919 120.200 -0.083 0.000 2.077 310 E HA -0.142 4.209 4.350 0.000 0.000 0.193 310 E C 1.967 178.524 176.600 -0.072 0.000 0.989 310 E CA 1.354 57.718 56.400 -0.060 0.000 0.800 310 E CB -0.171 29.496 29.700 -0.055 0.000 0.746 310 E HN 0.541 nan 8.360 nan 0.000 0.452 311 A N 0.440 123.180 122.820 -0.134 0.000 1.969 311 A HA -0.131 4.189 4.320 0.000 0.000 0.218 311 A C 1.761 179.222 177.584 -0.205 0.000 1.169 311 A CA 0.936 52.854 52.037 -0.198 0.000 0.635 311 A CB -0.521 18.304 19.000 -0.292 0.000 0.810 311 A HN 0.166 nan 8.150 nan 0.000 0.445 312 F N 0.208 120.084 119.950 -0.124 0.000 2.407 312 F HA 0.071 4.598 4.527 0.000 0.000 0.299 312 F C 2.454 178.203 175.800 -0.085 0.000 1.097 312 F CA 0.731 58.663 58.000 -0.112 0.000 1.422 312 F CB -0.545 38.360 39.000 -0.158 0.000 1.067 312 F HN 0.278 nan 8.300 nan 0.000 0.539 313 G N -0.645 108.207 108.800 0.086 0.000 2.453 313 G HA2 0.178 4.138 3.960 0.000 0.000 0.215 313 G HA3 0.178 4.138 3.960 0.000 0.000 0.215 313 G C 1.069 175.980 174.900 0.017 0.000 1.147 313 G CA 0.515 45.639 45.100 0.038 0.000 0.802 313 G HN 0.415 nan 8.290 nan 0.000 0.535 314 A N 0.000 122.819 122.820 -0.001 0.000 2.254 314 A HA 0.000 4.320 4.320 0.000 0.000 0.244 314 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 314 A CB 0.000 18.982 19.000 -0.031 0.000 0.831 314 A HN 0.000 nan 8.150 nan 0.000 0.486