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 3cug_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 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 1 A CB 0.000 18.975 19.000 -0.042 0.000 0.831 2 T N -1.990 112.573 114.554 0.014 0.000 3.010 2 T HA 0.457 4.807 4.350 0.000 0.000 0.257 2 T C 0.652 175.409 174.700 0.095 0.000 1.020 2 T CA 1.084 63.212 62.100 0.046 0.000 0.938 2 T CB -0.282 68.604 68.868 0.030 0.000 1.049 2 T HN 1.926 nan 8.240 nan 0.000 0.522 3 T N -1.054 113.531 114.554 0.053 0.000 2.883 3 T HA 0.633 4.983 4.350 0.000 0.000 0.296 3 T C 0.930 175.572 174.700 -0.097 0.000 1.117 3 T CA -0.997 61.145 62.100 0.070 0.000 1.006 3 T CB 1.439 70.331 68.868 0.040 0.000 1.191 3 T HN -0.019 nan 8.240 nan 0.000 0.508 4 L N 0.574 121.663 121.223 -0.223 0.000 2.083 4 L HA -0.016 4.325 4.340 0.000 0.000 0.209 4 L C 2.911 179.592 176.870 -0.315 0.000 1.083 4 L CA 1.422 56.002 54.840 -0.433 0.000 0.752 4 L CB -0.525 41.143 42.059 -0.651 0.000 0.899 4 L HN 0.832 nan 8.230 nan 0.000 0.433 5 K N 0.828 121.139 120.400 -0.149 0.000 2.009 5 K HA -0.243 4.078 4.320 0.000 0.000 0.210 5 K C 1.923 178.445 176.600 -0.131 0.000 1.049 5 K CA 1.885 58.122 56.287 -0.083 0.000 0.929 5 K CB -0.026 32.458 32.500 -0.027 0.000 0.714 5 K HN 0.317 nan 8.250 nan 0.000 0.440 6 E N -0.125 120.010 120.200 -0.108 0.000 2.085 6 E HA -0.214 4.136 4.350 0.000 0.000 0.194 6 E C 1.983 178.497 176.600 -0.144 0.000 0.994 6 E CA 1.161 57.502 56.400 -0.097 0.000 0.801 6 E CB -0.158 29.507 29.700 -0.058 0.000 0.743 6 E HN 0.468 nan 8.360 nan 0.000 0.453 7 A N 1.469 124.171 122.820 -0.197 0.000 1.877 7 A HA -0.132 4.189 4.320 0.000 0.000 0.216 7 A C 2.399 179.750 177.584 -0.388 0.000 1.186 7 A CA 1.798 53.709 52.037 -0.210 0.000 0.620 7 A CB -0.741 18.162 19.000 -0.161 0.000 0.822 7 A HN 0.302 nan 8.150 nan 0.000 0.443 8 A N -0.123 122.252 122.820 -0.740 0.000 1.877 8 A HA -0.168 4.152 4.320 0.000 0.000 0.216 8 A C 1.802 179.156 177.584 -0.384 0.000 1.186 8 A CA 1.914 53.360 52.037 -0.984 0.000 0.620 8 A CB -0.684 17.752 19.000 -0.940 0.000 0.822 8 A HN 0.449 nan 8.150 nan 0.000 0.443 9 D N -0.173 120.087 120.400 -0.234 0.000 2.106 9 D HA -0.129 4.512 4.640 0.000 0.000 0.191 9 D C 2.081 178.326 176.300 -0.091 0.000 0.997 9 D CA 1.713 55.644 54.000 -0.115 0.000 0.834 9 D CB -0.828 39.925 40.800 -0.078 0.000 0.956 9 D HN 0.428 nan 8.370 nan 0.000 0.448 10 G N 0.330 109.072 108.800 -0.097 0.000 2.432 10 G HA2 -0.156 3.805 3.960 0.000 0.000 0.219 10 G HA3 -0.156 3.805 3.960 0.000 0.000 0.219 10 G C 1.511 176.390 174.900 -0.035 0.000 1.135 10 G CA 1.017 46.084 45.100 -0.055 0.000 0.767 10 G HN 0.409 nan 8.290 nan 0.000 0.550 11 A N -0.247 122.545 122.820 -0.047 0.000 2.208 11 A HA 0.460 4.780 4.320 0.000 0.000 0.209 11 A C 1.995 179.592 177.584 0.022 0.000 1.161 11 A CA 1.259 53.307 52.037 0.018 0.000 0.782 11 A CB -0.454 18.611 19.000 0.108 0.000 0.816 11 A HN 1.585 nan 8.150 nan 0.000 0.477 12 G N -0.623 108.171 108.800 -0.010 0.000 2.221 12 G HA2 -0.224 3.736 3.960 0.000 0.000 0.265 12 G HA3 -0.224 3.736 3.960 0.000 0.000 0.265 12 G C 0.061 174.977 174.900 0.027 0.000 1.041 12 G CA 0.475 45.580 45.100 0.007 0.000 0.807 12 G HN 0.503 nan 8.290 nan 0.000 0.502 13 R N -0.502 120.002 120.500 0.008 0.000 2.888 13 R HA 0.566 4.906 4.340 0.000 0.000 0.264 13 R C -0.941 175.375 176.300 0.026 0.000 1.045 13 R CA -1.018 55.120 56.100 0.064 0.000 0.962 13 R CB 0.754 31.176 30.300 0.203 0.000 1.210 13 R HN 0.144 nan 8.270 nan 0.000 0.479 14 D N 0.848 121.314 120.400 0.109 0.000 2.210 14 D HA 0.306 4.946 4.640 0.000 0.000 0.249 14 D C -0.844 175.613 176.300 0.262 0.000 1.078 14 D CA 0.028 54.107 54.000 0.131 0.000 0.875 14 D CB 1.041 41.915 40.800 0.124 0.000 1.175 14 D HN 0.146 nan 8.370 nan 0.000 0.440 15 F N 1.472 121.467 119.950 0.076 0.000 2.553 15 F HA 0.532 5.060 4.527 0.000 0.000 0.335 15 F C -0.067 175.960 175.800 0.378 0.000 1.148 15 F CA -0.615 57.520 58.000 0.225 0.000 0.963 15 F CB 1.365 40.423 39.000 0.097 0.000 1.217 15 F HN 0.281 nan 8.300 nan 0.000 0.441 16 G N 4.286 113.016 108.800 -0.116 0.000 2.568 16 G HA2 0.659 4.619 3.960 0.000 0.000 0.313 16 G HA3 0.659 4.619 3.960 0.000 0.000 0.313 16 G C -1.892 172.812 174.900 -0.327 0.000 1.227 16 G CA -0.733 44.316 45.100 -0.085 0.000 0.979 16 G HN 0.653 nan 8.290 nan 0.000 0.486 17 F N -1.215 118.304 119.950 -0.720 0.000 2.613 17 F HA 0.834 5.361 4.527 0.000 0.000 0.314 17 F C -0.142 175.331 175.800 -0.545 0.000 1.075 17 F CA -2.152 55.341 58.000 -0.845 0.000 0.945 17 F CB 1.532 39.542 39.000 -1.650 0.000 1.310 17 F HN 0.699 nan 8.300 nan 0.000 0.467 18 A N 3.297 125.723 122.820 -0.656 0.000 2.347 18 A HA 0.567 4.887 4.320 0.000 0.000 0.287 18 A C -1.026 176.157 177.584 -0.668 0.000 1.199 18 A CA -0.442 51.063 52.037 -0.887 0.000 0.851 18 A CB -0.028 18.069 19.000 -1.505 0.000 1.118 18 A HN 0.893 nan 8.150 nan 0.000 0.525 19 L N 2.551 123.325 121.223 -0.749 0.000 2.307 19 L HA 0.515 4.855 4.340 0.000 0.000 0.282 19 L C -0.462 176.297 176.870 -0.184 0.000 1.051 19 L CA -0.226 54.399 54.840 -0.359 0.000 0.804 19 L CB 1.429 43.172 42.059 -0.526 0.000 1.197 19 L HN 0.622 nan 8.230 nan 0.000 0.431 20 D N 6.613 126.986 120.400 -0.045 0.000 2.412 20 D HA 0.340 4.980 4.640 0.000 0.000 0.224 20 D C -1.917 174.287 176.300 -0.160 0.000 1.093 20 D CA -2.236 51.685 54.000 -0.132 0.000 0.850 20 D CB 1.806 42.485 40.800 -0.203 0.000 1.046 20 D HN 0.394 nan 8.370 nan 0.000 0.507 21 P HA -0.109 nan 4.420 nan 0.000 0.222 21 P C 0.769 177.990 177.300 -0.132 0.000 1.147 21 P CA 0.541 63.580 63.100 -0.102 0.000 0.790 21 P CB 0.512 32.190 31.700 -0.036 0.000 0.780 22 N N 0.151 118.757 118.700 -0.156 0.000 2.289 22 N HA -0.098 4.643 4.740 0.000 0.000 0.184 22 N C 1.613 176.962 175.510 -0.267 0.000 1.016 22 N CA 0.830 53.776 53.050 -0.172 0.000 0.872 22 N CB -0.432 37.960 38.487 -0.159 0.000 0.973 22 N HN 0.131 nan 8.380 nan 0.000 0.433 23 R N 0.696 120.923 120.500 -0.455 0.000 2.307 23 R HA 0.150 4.490 4.340 0.000 0.000 0.199 23 R C 1.887 177.877 176.300 -0.516 0.000 1.000 23 R CA -0.024 55.643 56.100 -0.722 0.000 1.023 23 R CB -0.569 28.795 30.300 -1.560 0.000 0.908 23 R HN 0.344 nan 8.270 nan 0.000 0.473 24 L N 1.063 122.132 121.223 -0.257 0.000 2.265 24 L HA -0.119 4.222 4.340 0.000 0.000 0.215 24 L C 2.079 178.928 176.870 -0.034 0.000 1.117 24 L CA 1.388 56.189 54.840 -0.065 0.000 0.782 24 L CB -0.456 41.569 42.059 -0.056 0.000 0.914 24 L HN 0.179 nan 8.230 nan 0.000 0.441 25 S N -1.481 114.175 115.700 -0.073 0.000 2.561 25 S HA -0.114 4.356 4.470 0.000 0.000 0.225 25 S C 0.809 175.390 174.600 -0.031 0.000 0.977 25 S CA -0.036 58.140 58.200 -0.039 0.000 0.926 25 S CB -0.244 62.930 63.200 -0.044 0.000 0.769 25 S HN 0.445 nan 8.310 nan 0.000 0.533 26 E N 0.814 120.986 120.200 -0.046 0.000 2.044 26 E HA 0.567 4.917 4.350 0.000 0.000 0.282 26 E C 0.964 177.568 176.600 0.006 0.000 1.031 26 E CA -0.143 56.253 56.400 -0.006 0.000 0.824 26 E CB 0.898 30.613 29.700 0.025 0.000 1.076 26 E HN 0.339 nan 8.360 nan 0.000 0.395 27 A N 4.127 126.936 122.820 -0.017 0.000 1.933 27 A HA -0.251 4.070 4.320 0.000 0.000 0.218 27 A C 2.007 179.540 177.584 -0.086 0.000 1.175 27 A CA 1.626 53.646 52.037 -0.029 0.000 0.628 27 A CB -0.285 18.700 19.000 -0.026 0.000 0.814 27 A HN 0.694 nan 8.150 nan 0.000 0.444 28 Q N -1.470 118.223 119.800 -0.178 0.000 2.079 28 Q HA -0.195 4.145 4.340 0.000 0.000 0.200 28 Q C 1.828 177.559 176.000 -0.448 0.000 0.974 28 Q CA 2.166 57.742 55.803 -0.378 0.000 0.840 28 Q CB -0.593 27.772 28.738 -0.622 0.000 0.898 28 Q HN 0.721 nan 8.270 nan 0.000 0.430 29 Y N 0.848 120.859 120.300 -0.481 0.000 2.145 29 Y HA -0.237 4.313 4.550 0.000 0.000 0.286 29 Y C 2.172 177.945 175.900 -0.212 0.000 1.145 29 Y CA 2.336 60.283 58.100 -0.255 0.000 1.148 29 Y CB -0.200 38.250 38.460 -0.015 0.000 0.981 29 Y HN 0.129 nan 8.280 nan 0.000 0.507 30 K N 0.107 120.576 120.400 0.116 0.000 2.097 30 K HA -0.188 4.132 4.320 0.000 0.000 0.206 30 K C 2.213 178.790 176.600 -0.038 0.000 1.049 30 K CA 1.231 57.550 56.287 0.053 0.000 0.933 30 K CB -0.429 32.127 32.500 0.093 0.000 0.717 30 K HN 0.396 nan 8.250 nan 0.000 0.442 31 A N 1.278 124.045 122.820 -0.088 0.000 1.908 31 A HA -0.152 4.168 4.320 0.000 0.000 0.218 31 A C 2.078 179.576 177.584 -0.144 0.000 1.181 31 A CA 1.642 53.623 52.037 -0.093 0.000 0.627 31 A CB -0.549 18.386 19.000 -0.107 0.000 0.818 31 A HN 0.365 nan 8.150 nan 0.000 0.445 32 I N -0.492 119.913 120.570 -0.275 0.000 2.286 32 I HA -0.209 3.961 4.170 0.000 0.000 0.245 32 I C 2.983 178.903 176.117 -0.327 0.000 1.104 32 I CA 0.865 61.935 61.300 -0.384 0.000 1.397 32 I CB -0.403 37.175 38.000 -0.702 0.000 1.072 32 I HN 0.344 nan 8.210 nan 0.000 0.417 33 A N 0.815 123.382 122.820 -0.422 0.000 1.892 33 A HA -0.278 4.043 4.320 0.000 0.000 0.218 33 A C 1.942 179.557 177.584 0.051 0.000 1.188 33 A CA 2.363 54.125 52.037 -0.459 0.000 0.631 33 A CB -0.684 17.985 19.000 -0.552 0.000 0.822 33 A HN 0.352 nan 8.150 nan 0.000 0.447 34 D N -0.362 120.095 120.400 0.095 0.000 2.144 34 D HA -0.094 4.546 4.640 0.000 0.000 0.200 34 D C 2.364 178.703 176.300 0.065 0.000 0.978 34 D CA 1.855 55.938 54.000 0.139 0.000 0.833 34 D CB -0.207 40.650 40.800 0.096 0.000 0.961 34 D HN 0.608 nan 8.370 nan 0.000 0.470 35 S N -0.784 114.917 115.700 0.003 0.000 2.502 35 S HA 0.102 4.573 4.470 0.000 0.000 0.215 35 S C 1.356 175.927 174.600 -0.047 0.000 1.009 35 S CA -0.014 58.178 58.200 -0.013 0.000 0.908 35 S CB 0.402 63.593 63.200 -0.015 0.000 0.801 35 S HN 0.029 nan 8.310 nan 0.000 0.505 36 E N 0.219 120.321 120.200 -0.163 0.000 2.526 36 E HA 0.367 4.717 4.350 0.000 0.000 0.208 36 E C -1.042 175.215 176.600 -0.572 0.000 0.997 36 E CA 0.076 56.252 56.400 -0.374 0.000 0.961 36 E CB 0.470 29.873 29.700 -0.495 0.000 1.030 36 E HN 0.526 nan 8.360 nan 0.000 0.483 37 F N 1.131 121.168 119.950 0.146 0.000 2.576 37 F HA 0.230 4.757 4.527 0.000 0.000 0.313 37 F C 0.890 176.780 175.800 0.149 0.000 1.078 37 F CA -1.159 56.957 58.000 0.194 0.000 0.921 37 F CB 1.079 40.191 39.000 0.186 0.000 1.232 37 F HN -0.225 nan 8.300 nan 0.000 0.459 38 N N 1.074 119.966 118.700 0.320 0.000 2.177 38 N HA 0.284 5.024 4.740 0.000 0.000 0.218 38 N C -0.929 174.676 175.510 0.158 0.000 1.182 38 N CA 0.059 53.218 53.050 0.181 0.000 0.882 38 N CB 0.966 39.511 38.487 0.098 0.000 1.052 38 N HN 0.613 nan 8.380 nan 0.000 0.519 39 L N -0.685 120.659 121.223 0.201 0.000 2.434 39 L HA 0.758 5.098 4.340 0.000 0.000 0.260 39 L C -1.689 175.208 176.870 0.046 0.000 0.983 39 L CA -1.047 53.854 54.840 0.102 0.000 0.820 39 L CB 2.265 44.362 42.059 0.064 0.000 1.361 39 L HN -0.143 nan 8.230 nan 0.000 0.410 40 V N 4.474 124.351 119.914 -0.063 0.000 2.876 40 V HA 0.777 4.897 4.120 0.000 0.000 0.312 40 V C -1.577 174.352 176.094 -0.276 0.000 1.085 40 V CA -0.350 61.757 62.300 -0.321 0.000 0.945 40 V CB 2.380 34.056 31.823 -0.245 0.000 1.017 40 V HN 0.616 nan 8.190 nan 0.000 0.428 41 V N 5.628 125.292 119.914 -0.417 0.000 2.823 41 V HA 0.918 5.038 4.120 0.000 0.000 0.312 41 V C 0.188 176.082 176.094 -0.333 0.000 1.072 41 V CA -0.038 62.123 62.300 -0.232 0.000 0.937 41 V CB 2.111 33.885 31.823 -0.081 0.000 1.013 41 V HN 1.453 nan 8.190 nan 0.000 0.430 42 A N 3.452 126.165 122.820 -0.178 0.000 2.404 42 A HA 0.350 4.670 4.320 0.000 0.000 0.273 42 A C 0.956 178.470 177.584 -0.118 0.000 1.144 42 A CA 0.384 52.331 52.037 -0.150 0.000 0.806 42 A CB 0.278 19.250 19.000 -0.046 0.000 1.080 42 A HN 1.058 nan 8.150 nan 0.000 0.509 43 E N 2.114 122.141 120.200 -0.288 0.000 2.110 43 E HA -0.187 4.163 4.350 0.000 0.000 0.193 43 E C 0.636 177.305 176.600 0.115 0.000 0.988 43 E CA 1.685 57.881 56.400 -0.340 0.000 0.804 43 E CB 0.105 29.532 29.700 -0.454 0.000 0.745 43 E HN 0.801 nan 8.360 nan 0.000 0.458 44 N N -1.979 116.785 118.700 0.106 0.000 2.066 44 N HA 0.102 4.842 4.740 0.000 0.000 0.232 44 N C 1.005 176.624 175.510 0.180 0.000 1.316 44 N CA 0.634 53.798 53.050 0.191 0.000 0.847 44 N CB 0.407 38.982 38.487 0.147 0.000 1.165 44 N HN 0.062 nan 8.380 nan 0.000 0.471 45 A N 0.712 123.607 122.820 0.125 0.000 2.121 45 A HA 0.072 4.392 4.320 0.000 0.000 0.218 45 A C 1.726 179.436 177.584 0.210 0.000 1.154 45 A CA 0.956 53.078 52.037 0.142 0.000 0.679 45 A CB -0.290 18.769 19.000 0.098 0.000 0.795 45 A HN 0.165 nan 8.150 nan 0.000 0.458 46 M N -0.749 118.981 119.600 0.217 0.000 2.404 46 M HA 0.147 4.627 4.480 0.000 0.000 0.271 46 M C -0.070 176.442 176.300 0.353 0.000 1.128 46 M CA 0.014 55.491 55.300 0.294 0.000 0.982 46 M CB 0.388 33.107 32.600 0.198 0.000 1.445 46 M HN 0.126 nan 8.290 nan 0.000 0.495 47 K N 0.175 120.767 120.400 0.321 0.000 2.149 47 K HA -0.027 4.294 4.320 0.000 0.000 0.245 47 K C 0.696 177.560 176.600 0.439 0.000 1.024 47 K CA -0.434 56.069 56.287 0.361 0.000 0.899 47 K CB 0.880 33.595 32.500 0.359 0.000 1.038 47 K HN 0.178 nan 8.250 nan 0.000 0.496 48 W N 3.196 124.622 121.300 0.210 0.000 2.335 48 W HA -0.220 4.440 4.660 0.000 0.000 0.311 48 W C 1.388 177.963 176.519 0.094 0.000 1.213 48 W CA 2.423 59.815 57.345 0.079 0.000 1.274 48 W CB -0.574 28.737 29.460 -0.248 0.000 1.148 48 W HN 0.839 nan 8.180 nan 0.000 0.498 49 D N 0.268 120.894 120.400 0.376 0.000 2.182 49 D HA -0.194 4.447 4.640 0.000 0.000 0.201 49 D C 1.884 178.318 176.300 0.223 0.000 0.986 49 D CA 2.043 56.188 54.000 0.241 0.000 0.847 49 D CB -1.209 39.656 40.800 0.109 0.000 0.942 49 D HN 0.121 nan 8.370 nan 0.000 0.467 50 A N -0.075 122.885 122.820 0.234 0.000 2.119 50 A HA 0.060 4.381 4.320 0.000 0.000 0.216 50 A C 2.157 179.842 177.584 0.167 0.000 1.152 50 A CA 1.751 53.901 52.037 0.187 0.000 0.708 50 A CB -0.415 18.706 19.000 0.201 0.000 0.805 50 A HN 0.477 nan 8.150 nan 0.000 0.460 51 T N -4.345 110.335 114.554 0.210 0.000 2.964 51 T HA 0.251 4.601 4.350 0.000 0.000 0.249 51 T C 0.504 175.185 174.700 -0.032 0.000 1.000 51 T CA 0.470 62.629 62.100 0.098 0.000 0.992 51 T CB 0.141 69.173 68.868 0.273 0.000 1.087 51 T HN 0.322 nan 8.240 nan 0.000 0.489 52 E N 2.268 122.520 120.200 0.086 0.000 3.386 52 E HA 0.261 4.612 4.350 0.000 0.000 0.236 52 E C -2.159 174.584 176.600 0.238 0.000 1.227 52 E CA -2.107 54.215 56.400 -0.130 0.000 0.970 52 E CB 1.575 31.152 29.700 -0.204 0.000 1.343 52 E HN 0.132 nan 8.360 nan 0.000 0.397 53 P HA -0.081 nan 4.420 nan 0.000 0.221 53 P C 0.294 177.703 177.300 0.182 0.000 1.150 53 P CA 0.727 63.945 63.100 0.197 0.000 0.800 53 P CB 0.299 32.033 31.700 0.057 0.000 0.787 54 S N -1.986 113.602 115.700 -0.188 0.000 2.632 54 S HA 0.339 4.810 4.470 0.000 0.000 0.289 54 S C -0.479 173.400 174.600 -1.200 0.000 1.115 54 S CA -0.945 56.828 58.200 -0.713 0.000 0.889 54 S CB 1.395 64.345 63.200 -0.417 0.000 1.116 54 S HN -0.055 nan 8.310 nan 0.000 0.486 55 Q N 0.866 119.636 119.800 -1.717 0.000 2.247 55 Q HA 0.106 4.446 4.340 0.000 0.000 0.288 55 Q C 0.045 175.593 176.000 -0.755 0.000 1.079 55 Q CA 0.813 55.645 55.803 -1.618 0.000 0.932 55 Q CB -0.191 27.861 28.738 -1.143 0.000 1.133 55 Q HN 0.823 nan 8.270 nan 0.000 0.377 56 N N 1.529 119.863 118.700 -0.609 0.000 2.714 56 N HA -0.222 4.518 4.740 0.000 0.000 0.250 56 N C -1.780 173.516 175.510 -0.357 0.000 1.117 56 N CA 1.277 54.124 53.050 -0.339 0.000 0.719 56 N CB -0.828 37.612 38.487 -0.079 0.000 1.081 56 N HN 0.383 nan 8.380 nan 0.000 0.557 57 S N 0.277 115.600 115.700 -0.628 0.000 2.596 57 S HA 0.660 5.130 4.470 0.000 0.000 0.318 57 S C -0.839 173.405 174.600 -0.592 0.000 1.097 57 S CA -0.642 57.316 58.200 -0.403 0.000 1.080 57 S CB 0.160 63.181 63.200 -0.298 0.000 0.991 57 S HN 0.229 nan 8.310 nan 0.000 0.471 58 F N 2.699 122.496 119.950 -0.254 0.000 2.458 58 F HA 0.525 5.052 4.527 0.000 0.000 0.330 58 F C 0.854 176.360 175.800 -0.490 0.000 1.082 58 F CA -0.658 57.042 58.000 -0.500 0.000 0.995 58 F CB 2.127 40.655 39.000 -0.788 0.000 1.170 58 F HN 0.558 nan 8.300 nan 0.000 0.478 59 S N 1.487 116.947 115.700 -0.400 0.000 2.399 59 S HA 0.385 4.856 4.470 0.000 0.000 0.215 59 S C -0.472 174.006 174.600 -0.204 0.000 1.456 59 S CA -0.530 57.542 58.200 -0.213 0.000 1.199 59 S CB -0.545 62.602 63.200 -0.088 0.000 1.063 59 S HN 0.444 nan 8.310 nan 0.000 0.476 60 F N 1.785 121.737 119.950 0.004 0.000 2.765 60 F HA 0.346 4.873 4.527 0.000 0.000 0.302 60 F C 2.177 178.036 175.800 0.097 0.000 1.111 60 F CA -0.363 57.625 58.000 -0.020 0.000 1.359 60 F CB -0.398 38.334 39.000 -0.446 0.000 1.097 60 F HN 0.682 nan 8.300 nan 0.000 0.577 61 G N 0.400 109.331 108.800 0.218 0.000 2.446 61 G HA2 -0.266 3.694 3.960 0.000 0.000 0.217 61 G HA3 -0.266 3.694 3.960 0.000 0.000 0.217 61 G C 1.950 176.966 174.900 0.194 0.000 1.168 61 G CA 1.012 46.221 45.100 0.182 0.000 0.771 61 G HN 0.406 nan 8.290 nan 0.000 0.551 62 A N 0.710 123.639 122.820 0.181 0.000 1.898 62 A HA 0.224 4.544 4.320 0.000 0.000 0.216 62 A C 2.727 180.430 177.584 0.199 0.000 1.181 62 A CA 2.002 54.131 52.037 0.152 0.000 0.620 62 A CB -1.053 18.019 19.000 0.120 0.000 0.819 62 A HN 0.546 nan 8.150 nan 0.000 0.442 63 G N -0.204 108.784 108.800 0.313 0.000 2.418 63 G HA2 -0.235 3.725 3.960 0.000 0.000 0.217 63 G HA3 -0.235 3.725 3.960 0.000 0.000 0.217 63 G C 1.132 176.291 174.900 0.432 0.000 1.158 63 G CA 1.227 46.549 45.100 0.370 0.000 0.771 63 G HN 0.430 nan 8.290 nan 0.000 0.545 64 D N 0.188 120.896 120.400 0.514 0.000 2.149 64 D HA -0.087 4.553 4.640 0.000 0.000 0.198 64 D C 2.505 178.955 176.300 0.249 0.000 0.990 64 D CA 0.773 55.019 54.000 0.410 0.000 0.839 64 D CB -0.149 40.840 40.800 0.315 0.000 0.948 64 D HN 0.177 nan 8.370 nan 0.000 0.460 65 R N 0.675 121.295 120.500 0.199 0.000 2.091 65 R HA -0.090 4.250 4.340 0.000 0.000 0.238 65 R C 2.040 178.429 176.300 0.148 0.000 1.136 65 R CA 0.939 57.127 56.100 0.147 0.000 0.959 65 R CB -0.689 29.675 30.300 0.106 0.000 0.856 65 R HN 0.044 nan 8.270 nan 0.000 0.437 66 V N 0.589 120.575 119.914 0.119 0.000 2.307 66 V HA -0.182 3.938 4.120 0.000 0.000 0.245 66 V C 2.358 178.516 176.094 0.107 0.000 1.045 66 V CA 1.918 64.266 62.300 0.080 0.000 1.024 66 V CB -0.981 30.831 31.823 -0.019 0.000 0.651 66 V HN 0.538 nan 8.190 nan 0.000 0.449 67 A N -0.294 122.581 122.820 0.093 0.000 1.908 67 A HA -0.226 4.094 4.320 0.000 0.000 0.218 67 A C 2.483 180.123 177.584 0.093 0.000 1.181 67 A CA 2.397 54.482 52.037 0.080 0.000 0.627 67 A CB -0.756 18.356 19.000 0.187 0.000 0.818 67 A HN 0.513 nan 8.150 nan 0.000 0.445 68 S N -1.775 114.001 115.700 0.126 0.000 2.382 68 S HA -0.153 4.318 4.470 0.000 0.000 0.228 68 S C 1.807 176.467 174.600 0.100 0.000 1.027 68 S CA 1.380 59.640 58.200 0.099 0.000 0.991 68 S CB -0.563 62.703 63.200 0.109 0.000 0.823 68 S HN 0.694 nan 8.310 nan 0.000 0.469 69 Y N 2.607 122.933 120.300 0.044 0.000 2.128 69 Y HA -0.206 4.345 4.550 0.000 0.000 0.284 69 Y C 2.424 178.352 175.900 0.047 0.000 1.154 69 Y CA 1.135 59.267 58.100 0.053 0.000 1.149 69 Y CB -0.891 37.611 38.460 0.069 0.000 0.976 69 Y HN 0.204 nan 8.280 nan 0.000 0.505 70 A N 0.572 123.385 122.820 -0.010 0.000 1.883 70 A HA -0.177 4.144 4.320 0.000 0.000 0.217 70 A C 2.442 179.952 177.584 -0.123 0.000 1.186 70 A CA 2.321 54.303 52.037 -0.092 0.000 0.624 70 A CB -1.600 17.391 19.000 -0.015 0.000 0.822 70 A HN 0.647 nan 8.150 nan 0.000 0.444 71 A N -0.361 122.418 122.820 -0.069 0.000 1.930 71 A HA -0.144 4.177 4.320 0.000 0.000 0.217 71 A C 1.761 179.295 177.584 -0.083 0.000 1.175 71 A CA 1.770 53.773 52.037 -0.057 0.000 0.627 71 A CB -0.525 18.460 19.000 -0.025 0.000 0.815 71 A HN 0.458 nan 8.150 nan 0.000 0.443 72 D N -0.423 119.914 120.400 -0.106 0.000 2.178 72 D HA -0.092 4.548 4.640 0.000 0.000 0.202 72 D C 1.900 178.111 176.300 -0.148 0.000 0.974 72 D CA 1.941 55.879 54.000 -0.103 0.000 0.841 72 D CB -0.294 40.465 40.800 -0.069 0.000 0.953 72 D HN 0.625 nan 8.370 nan 0.000 0.478 73 T N -3.634 110.765 114.554 -0.258 0.000 3.069 73 T HA 0.368 4.719 4.350 0.000 0.000 0.252 73 T C 1.427 176.044 174.700 -0.139 0.000 1.053 73 T CA 0.374 62.328 62.100 -0.243 0.000 0.964 73 T CB 0.533 69.129 68.868 -0.455 0.000 1.005 73 T HN 0.144 nan 8.240 nan 0.000 0.532 74 G N 1.925 110.659 108.800 -0.110 0.000 2.273 74 G HA2 -0.249 3.711 3.960 0.000 0.000 0.280 74 G HA3 -0.249 3.711 3.960 0.000 0.000 0.280 74 G C -0.257 174.621 174.900 -0.038 0.000 1.047 74 G CA 0.087 45.151 45.100 -0.059 0.000 0.869 74 G HN 0.673 nan 8.290 nan 0.000 0.502 75 K N 0.087 120.459 120.400 -0.047 0.000 2.123 75 K HA 0.441 4.761 4.320 0.000 0.000 0.259 75 K C 0.244 176.845 176.600 0.002 0.000 0.960 75 K CA -0.954 55.336 56.287 0.006 0.000 0.872 75 K CB 1.270 33.800 32.500 0.051 0.000 1.079 75 K HN 0.113 nan 8.250 nan 0.000 0.440 76 E N 1.759 121.972 120.200 0.022 0.000 2.414 76 E HA -0.017 4.333 4.350 0.000 0.000 0.263 76 E C -0.647 175.952 176.600 -0.002 0.000 1.000 76 E CA -0.110 56.297 56.400 0.013 0.000 0.914 76 E CB 0.566 30.289 29.700 0.039 0.000 0.948 76 E HN 0.218 nan 8.360 nan 0.000 0.444 77 L N 4.712 125.910 121.223 -0.041 0.000 2.296 77 L HA 0.291 4.631 4.340 0.000 0.000 0.286 77 L C -1.358 175.437 176.870 -0.125 0.000 1.023 77 L CA -0.718 54.066 54.840 -0.093 0.000 0.812 77 L CB 0.756 42.730 42.059 -0.142 0.000 1.223 77 L HN 0.384 nan 8.230 nan 0.000 0.421 78 Y N 3.532 123.683 120.300 -0.249 0.000 2.377 78 Y HA 0.719 5.269 4.550 0.000 0.000 0.339 78 Y C 0.358 176.028 175.900 -0.383 0.000 1.011 78 Y CA -0.548 57.394 58.100 -0.263 0.000 1.093 78 Y CB 1.897 40.269 38.460 -0.146 0.000 1.201 78 Y HN 0.716 nan 8.280 nan 0.000 0.455 79 G N 3.594 111.862 108.800 -0.888 0.000 2.335 79 G HA2 0.403 4.363 3.960 0.000 0.000 0.316 79 G HA3 0.403 4.363 3.960 0.000 0.000 0.316 79 G C -2.033 172.763 174.900 -0.173 0.000 1.129 79 G CA -0.337 44.152 45.100 -1.019 0.000 0.899 79 G HN 0.800 nan 8.290 nan 0.000 0.448 80 H N 0.453 119.553 119.070 0.049 0.000 2.924 80 H HA 0.664 5.220 4.556 0.000 0.000 0.333 80 H C -0.862 174.650 175.328 0.305 0.000 0.979 80 H CA -0.329 55.864 56.048 0.242 0.000 1.326 80 H CB 2.211 32.122 29.762 0.249 0.000 1.600 80 H HN 0.617 nan 8.280 nan 0.000 0.520 81 T N 5.042 119.605 114.554 0.014 0.000 2.982 81 T HA 0.236 4.586 4.350 0.000 0.000 0.321 81 T C 0.564 175.316 174.700 0.087 0.000 1.229 81 T CA -0.686 61.394 62.100 -0.033 0.000 1.044 81 T CB 0.997 69.560 68.868 -0.509 0.000 1.184 81 T HN 0.579 nan 8.240 nan 0.000 0.477 82 L N 2.880 124.103 121.223 -0.000 0.000 2.095 82 L HA 0.313 4.653 4.340 0.000 0.000 0.204 82 L C 0.376 177.319 176.870 0.122 0.000 1.080 82 L CA 0.610 55.418 54.840 -0.053 0.000 0.759 82 L CB 0.112 41.958 42.059 -0.354 0.000 0.914 82 L HN 0.381 nan 8.230 nan 0.000 0.439 83 V N -0.831 119.099 119.914 0.026 0.000 2.409 83 V HA 0.337 4.457 4.120 0.000 0.000 0.290 83 V C -1.505 174.618 176.094 0.048 0.000 1.017 83 V CA -0.525 61.724 62.300 -0.085 0.000 0.841 83 V CB 1.959 33.593 31.823 -0.316 0.000 1.003 83 V HN 0.223 nan 8.190 nan 0.000 0.426 84 W N 5.660 126.911 121.300 -0.081 0.000 3.425 84 W HA 0.470 5.130 4.660 0.000 0.000 0.318 84 W C 0.972 177.616 176.519 0.208 0.000 1.201 84 W CA -0.985 56.394 57.345 0.057 0.000 1.212 84 W CB 1.360 30.819 29.460 -0.002 0.000 1.355 84 W HN 0.787 nan 8.180 nan 0.000 0.515 85 H N 1.053 120.157 119.070 0.058 0.000 2.495 85 H HA 0.160 4.716 4.556 0.000 0.000 0.287 85 H C 0.089 175.118 175.328 -0.499 0.000 1.033 85 H CA 0.916 56.906 56.048 -0.096 0.000 1.307 85 H CB -0.213 29.511 29.762 -0.062 0.000 1.401 85 H HN 0.090 nan 8.280 nan 0.000 0.555 86 S N 1.897 116.495 115.700 -1.837 0.000 2.565 86 S HA 0.089 4.559 4.470 0.000 0.000 0.274 86 S C 0.391 174.358 174.600 -1.054 0.000 1.309 86 S CA -0.477 56.728 58.200 -1.657 0.000 1.043 86 S CB 1.187 62.938 63.200 -2.416 0.000 0.939 86 S HN 0.397 nan 8.310 nan 0.000 0.504 87 Q N -0.736 118.685 119.800 -0.631 0.000 2.452 87 Q HA -0.204 4.136 4.340 0.000 0.000 0.248 87 Q C -0.464 175.338 176.000 -0.331 0.000 0.874 87 Q CA 0.314 55.905 55.803 -0.355 0.000 1.208 87 Q CB -1.993 26.624 28.738 -0.201 0.000 1.569 87 Q HN 0.607 nan 8.270 nan 0.000 0.579 88 L N 2.319 123.270 121.223 -0.452 0.000 2.462 88 L HA 0.239 4.579 4.340 0.000 0.000 0.272 88 L C -1.818 174.699 176.870 -0.588 0.000 1.166 88 L CA -0.883 53.584 54.840 -0.623 0.000 0.880 88 L CB 0.343 41.984 42.059 -0.696 0.000 1.142 88 L HN -0.172 nan 8.230 nan 0.000 0.473 89 P HA 0.045 nan 4.420 nan 0.000 0.267 89 P C -0.087 176.895 177.300 -0.530 0.000 1.200 89 P CA -0.070 62.748 63.100 -0.470 0.000 0.772 89 P CB 0.530 31.976 31.700 -0.424 0.000 0.855 90 D N 1.430 121.670 120.400 -0.267 0.000 2.149 90 D HA -0.166 4.474 4.640 0.000 0.000 0.198 90 D C 1.798 178.008 176.300 -0.150 0.000 0.990 90 D CA 1.170 55.053 54.000 -0.195 0.000 0.839 90 D CB -0.475 40.276 40.800 -0.082 0.000 0.948 90 D HN 0.619 nan 8.370 nan 0.000 0.460 91 W N 1.244 122.491 121.300 -0.088 0.000 2.350 91 W HA -0.079 4.582 4.660 0.000 0.000 0.289 91 W C 1.748 178.240 176.519 -0.044 0.000 1.215 91 W CA 1.081 58.395 57.345 -0.053 0.000 1.236 91 W CB -0.861 28.582 29.460 -0.028 0.000 1.130 91 W HN -0.045 nan 8.180 nan 0.000 0.541 92 A N 1.718 123.990 122.820 -0.915 0.000 1.898 92 A HA -0.096 4.224 4.320 0.000 0.000 0.214 92 A C 2.132 179.524 177.584 -0.321 0.000 1.183 92 A CA 1.468 52.981 52.037 -0.873 0.000 0.622 92 A CB -0.695 17.381 19.000 -1.541 0.000 0.824 92 A HN 0.277 nan 8.150 nan 0.000 0.444 93 K N 0.180 120.330 120.400 -0.416 0.000 2.211 93 K HA -0.119 4.201 4.320 0.000 0.000 0.204 93 K C 1.009 177.469 176.600 -0.234 0.000 1.047 93 K CA 1.312 57.389 56.287 -0.351 0.000 0.935 93 K CB -0.187 32.108 32.500 -0.341 0.000 0.728 93 K HN 0.347 nan 8.250 nan 0.000 0.452 94 N N 0.536 119.159 118.700 -0.128 0.000 2.515 94 N HA 0.022 4.762 4.740 0.000 0.000 0.185 94 N C 0.358 175.865 175.510 -0.004 0.000 1.109 94 N CA 0.536 53.554 53.050 -0.054 0.000 0.903 94 N CB 0.094 38.583 38.487 0.004 0.000 0.969 94 N HN 0.114 nan 8.380 nan 0.000 0.450 95 L N 0.461 121.714 121.223 0.050 0.000 2.399 95 L HA 0.316 4.656 4.340 0.000 0.000 0.265 95 L C 0.332 177.235 176.870 0.054 0.000 1.089 95 L CA -0.396 54.524 54.840 0.132 0.000 0.802 95 L CB 0.792 43.021 42.059 0.283 0.000 1.180 95 L HN -0.002 nan 8.230 nan 0.000 0.454 96 N N -0.193 118.552 118.700 0.074 0.000 2.647 96 N HA 0.444 5.184 4.740 0.000 0.000 0.266 96 N C 0.023 175.589 175.510 0.092 0.000 1.373 96 N CA 0.283 53.336 53.050 0.005 0.000 0.807 96 N CB 2.084 40.538 38.487 -0.055 0.000 1.513 96 N HN 0.799 nan 8.380 nan 0.000 0.505 97 G N 1.044 109.880 108.800 0.061 0.000 2.614 97 G HA2 -0.389 3.572 3.960 0.000 0.000 0.303 97 G HA3 -0.389 3.572 3.960 0.000 0.000 0.303 97 G C 1.078 176.066 174.900 0.147 0.000 1.270 97 G CA 1.242 46.393 45.100 0.086 0.000 0.988 97 G HN 0.843 nan 8.290 nan 0.000 0.551 98 S N 0.191 115.959 115.700 0.113 0.000 2.399 98 S HA 0.168 4.638 4.470 0.000 0.000 0.231 98 S C 2.659 177.337 174.600 0.130 0.000 1.022 98 S CA 2.188 60.457 58.200 0.116 0.000 0.983 98 S CB -0.575 62.675 63.200 0.083 0.000 0.803 98 S HN 2.043 nan 8.310 nan 0.000 0.480 99 A N 1.143 124.045 122.820 0.135 0.000 1.902 99 A HA 0.081 4.401 4.320 0.000 0.000 0.217 99 A C 1.950 179.649 177.584 0.191 0.000 1.181 99 A CA 1.380 53.505 52.037 0.146 0.000 0.623 99 A CB -1.028 18.053 19.000 0.135 0.000 0.818 99 A HN 0.590 nan 8.150 nan 0.000 0.443 100 F N 0.573 120.563 119.950 0.067 0.000 2.113 100 F HA -0.092 4.435 4.527 0.000 0.000 0.297 100 F C 2.215 178.088 175.800 0.122 0.000 1.103 100 F CA 2.003 60.035 58.000 0.053 0.000 1.248 100 F CB -0.291 38.677 39.000 -0.053 0.000 0.999 100 F HN 0.412 nan 8.300 nan 0.000 0.475 101 E N -0.531 119.795 120.200 0.210 0.000 2.070 101 E HA -0.293 4.057 4.350 0.000 0.000 0.197 101 E C 2.377 179.025 176.600 0.079 0.000 1.004 101 E CA 1.598 58.087 56.400 0.148 0.000 0.805 101 E CB -0.460 29.349 29.700 0.181 0.000 0.744 101 E HN 0.405 nan 8.360 nan 0.000 0.451 102 S N -0.447 115.308 115.700 0.091 0.000 2.370 102 S HA -0.188 4.282 4.470 0.000 0.000 0.226 102 S C 2.012 176.673 174.600 0.101 0.000 1.033 102 S CA 1.403 59.656 58.200 0.089 0.000 1.011 102 S CB -0.342 62.914 63.200 0.094 0.000 0.852 102 S HN 0.449 nan 8.310 nan 0.000 0.457 103 A N 1.613 124.499 122.820 0.111 0.000 1.902 103 A HA -0.066 4.254 4.320 0.000 0.000 0.217 103 A C 2.284 179.997 177.584 0.214 0.000 1.181 103 A CA 1.813 53.984 52.037 0.225 0.000 0.623 103 A CB -0.779 18.403 19.000 0.302 0.000 0.818 103 A HN 0.695 nan 8.150 nan 0.000 0.443 104 M N -0.340 119.319 119.600 0.099 0.000 2.067 104 M HA -0.143 4.338 4.480 0.000 0.000 0.260 104 M C 1.985 178.351 176.300 0.109 0.000 1.069 104 M CA 2.121 57.551 55.300 0.217 0.000 1.117 104 M CB -0.259 32.465 32.600 0.208 0.000 1.334 104 M HN 0.212 nan 8.290 nan 0.000 0.407 105 V N 1.300 121.264 119.914 0.082 0.000 2.332 105 V HA -0.296 3.824 4.120 0.000 0.000 0.248 105 V C 2.108 178.212 176.094 0.017 0.000 1.055 105 V CA 2.309 64.635 62.300 0.043 0.000 1.038 105 V CB -1.224 30.629 31.823 0.050 0.000 0.651 105 V HN 0.616 nan 8.190 nan 0.000 0.450 106 N N -0.293 118.441 118.700 0.057 0.000 2.120 106 N HA -0.212 4.528 4.740 0.000 0.000 0.188 106 N C 1.837 177.375 175.510 0.047 0.000 1.024 106 N CA 1.883 54.973 53.050 0.067 0.000 0.852 106 N CB -0.281 38.287 38.487 0.134 0.000 1.003 106 N HN 0.665 nan 8.380 nan 0.000 0.424 107 H N -0.566 118.445 119.070 -0.100 0.000 2.293 107 H HA -0.008 4.548 4.556 0.000 0.000 0.300 107 H C 1.912 177.083 175.328 -0.262 0.000 1.082 107 H CA 2.088 57.966 56.048 -0.283 0.000 1.308 107 H CB -0.418 28.723 29.762 -1.034 0.000 1.375 107 H HN 0.045 nan 8.280 nan 0.000 0.495 108 V N -0.069 119.717 119.914 -0.214 0.000 2.287 108 V HA -0.329 3.792 4.120 0.000 0.000 0.248 108 V C 2.421 178.326 176.094 -0.315 0.000 1.053 108 V CA 2.383 64.506 62.300 -0.295 0.000 1.027 108 V CB -0.882 30.823 31.823 -0.196 0.000 0.646 108 V HN 0.593 nan 8.190 nan 0.000 0.447 109 T N -0.351 114.078 114.554 -0.208 0.000 2.674 109 T HA -0.181 4.169 4.350 0.000 0.000 0.265 109 T C 2.002 176.561 174.700 -0.234 0.000 1.039 109 T CA 1.305 63.296 62.100 -0.182 0.000 1.150 109 T CB -0.238 68.564 68.868 -0.110 0.000 0.864 109 T HN 0.311 nan 8.240 nan 0.000 0.427 110 K N 0.875 121.100 120.400 -0.292 0.000 2.057 110 K HA 0.042 4.362 4.320 0.000 0.000 0.206 110 K C 2.402 178.764 176.600 -0.398 0.000 1.050 110 K CA 0.705 56.728 56.287 -0.440 0.000 0.935 110 K CB -0.951 31.047 32.500 -0.837 0.000 0.715 110 K HN 0.263 nan 8.250 nan 0.000 0.439 111 V N 1.536 121.228 119.914 -0.370 0.000 2.323 111 V HA -0.177 3.943 4.120 0.000 0.000 0.244 111 V C 2.488 178.537 176.094 -0.075 0.000 1.041 111 V CA 1.850 64.056 62.300 -0.157 0.000 1.025 111 V CB -0.789 30.881 31.823 -0.255 0.000 0.656 111 V HN 0.259 nan 8.190 nan 0.000 0.451 112 A N -0.165 122.488 122.820 -0.278 0.000 1.902 112 A HA -0.248 4.072 4.320 0.000 0.000 0.217 112 A C 2.002 179.585 177.584 -0.002 0.000 1.181 112 A CA 2.015 53.970 52.037 -0.136 0.000 0.623 112 A CB -0.614 18.199 19.000 -0.311 0.000 0.818 112 A HN 0.521 nan 8.150 nan 0.000 0.443 113 D N -1.440 118.887 120.400 -0.122 0.000 2.117 113 D HA -0.144 4.496 4.640 0.000 0.000 0.197 113 D C 1.731 177.904 176.300 -0.211 0.000 0.987 113 D CA 1.691 55.609 54.000 -0.137 0.000 0.829 113 D CB -0.472 40.231 40.800 -0.161 0.000 0.961 113 D HN 0.721 nan 8.370 nan 0.000 0.460 114 H N -0.794 118.009 119.070 -0.445 0.000 2.353 114 H HA -0.096 4.460 4.556 0.000 0.000 0.300 114 H C 1.132 176.030 175.328 -0.716 0.000 1.090 114 H CA 1.449 57.020 56.048 -0.795 0.000 1.327 114 H CB -0.196 28.605 29.762 -1.601 0.000 1.383 114 H HN 0.051 nan 8.280 nan 0.000 0.508 115 F N 0.676 120.528 119.950 -0.163 0.000 2.693 115 F HA 0.195 4.722 4.527 0.000 0.000 0.303 115 F C 0.742 176.510 175.800 -0.054 0.000 1.097 115 F CA -0.158 57.787 58.000 -0.091 0.000 1.330 115 F CB -0.196 38.881 39.000 0.128 0.000 1.067 115 F HN 0.160 nan 8.300 nan 0.000 0.565 116 E N 0.326 120.557 120.200 0.053 0.000 2.465 116 E HA 0.260 4.610 4.350 0.000 0.000 0.260 116 E C 1.411 178.009 176.600 -0.004 0.000 0.980 116 E CA 0.968 57.394 56.400 0.043 0.000 0.927 116 E CB 0.231 29.924 29.700 -0.013 0.000 0.934 116 E HN 0.503 nan 8.360 nan 0.000 0.459 117 G N 4.043 112.848 108.800 0.009 0.000 2.205 117 G HA2 -0.343 3.617 3.960 0.000 0.000 0.261 117 G HA3 -0.343 3.617 3.960 0.000 0.000 0.261 117 G C 0.774 175.663 174.900 -0.018 0.000 0.980 117 G CA 0.778 45.870 45.100 -0.013 0.000 0.632 117 G HN 0.613 nan 8.290 nan 0.000 0.533 118 K N -0.807 119.589 120.400 -0.005 0.000 2.266 118 K HA 0.378 4.698 4.320 0.000 0.000 0.209 118 K C 0.954 177.511 176.600 -0.073 0.000 1.065 118 K CA 0.475 56.755 56.287 -0.012 0.000 0.946 118 K CB 0.535 33.065 32.500 0.049 0.000 1.069 118 K HN 0.161 nan 8.250 nan 0.000 0.472 119 V N 2.378 122.222 119.914 -0.117 0.000 2.479 119 V HA 0.032 4.152 4.120 0.000 0.000 0.281 119 V C 0.921 176.850 176.094 -0.275 0.000 1.031 119 V CA 0.194 62.286 62.300 -0.347 0.000 1.038 119 V CB 0.997 32.385 31.823 -0.725 0.000 0.981 119 V HN 0.377 nan 8.190 nan 0.000 0.478 120 A N 4.510 127.179 122.820 -0.251 0.000 2.030 120 A HA 0.261 4.581 4.320 0.000 0.000 0.215 120 A C 0.984 178.466 177.584 -0.170 0.000 1.164 120 A CA 0.505 52.455 52.037 -0.145 0.000 0.697 120 A CB 0.160 19.116 19.000 -0.073 0.000 0.827 120 A HN 0.698 nan 8.150 nan 0.000 0.457 121 S N -2.501 112.985 115.700 -0.357 0.000 2.541 121 S HA 0.527 4.997 4.470 0.000 0.000 0.271 121 S C -1.630 172.532 174.600 -0.730 0.000 1.133 121 S CA -0.525 57.446 58.200 -0.383 0.000 0.876 121 S CB 0.933 63.930 63.200 -0.339 0.000 1.105 121 S HN 0.417 nan 8.310 nan 0.000 0.470 122 W N 1.121 122.196 121.300 -0.375 0.000 2.702 122 W HA 0.389 5.049 4.660 0.000 0.000 0.331 122 W C -0.848 175.506 176.519 -0.275 0.000 1.049 122 W CA -0.516 56.618 57.345 -0.350 0.000 1.230 122 W CB 1.133 30.469 29.460 -0.207 0.000 1.408 122 W HN 0.485 nan 8.180 nan 0.000 0.492 123 D N 2.940 123.415 120.400 0.125 0.000 2.398 123 D HA 0.027 4.667 4.640 0.000 0.000 0.250 123 D C 1.162 177.517 176.300 0.092 0.000 1.287 123 D CA 0.334 54.446 54.000 0.186 0.000 0.992 123 D CB 1.044 42.011 40.800 0.278 0.000 1.071 123 D HN 0.106 nan 8.370 nan 0.000 0.514 124 V N 2.083 121.948 119.914 -0.083 0.000 2.307 124 V HA -0.120 4.001 4.120 0.000 0.000 0.245 124 V C 1.095 177.012 176.094 -0.294 0.000 1.045 124 V CA 1.024 63.089 62.300 -0.392 0.000 1.024 124 V CB 0.127 31.314 31.823 -1.061 0.000 0.651 124 V HN 0.264 nan 8.190 nan 0.000 0.449 125 V N 0.634 120.458 119.914 -0.149 0.000 2.588 125 V HA 0.485 4.605 4.120 0.000 0.000 0.304 125 V C -0.802 175.348 176.094 0.094 0.000 1.042 125 V CA -0.733 61.583 62.300 0.026 0.000 0.877 125 V CB 1.864 33.772 31.823 0.141 0.000 0.996 125 V HN 0.450 nan 8.190 nan 0.000 0.425 126 N N 2.337 121.096 118.700 0.099 0.000 2.342 126 N HA 0.396 5.136 4.740 0.000 0.000 0.293 126 N C -0.215 175.438 175.510 0.238 0.000 1.026 126 N CA -0.419 52.665 53.050 0.056 0.000 0.857 126 N CB 1.331 39.660 38.487 -0.263 0.000 1.256 126 N HN 0.739 nan 8.380 nan 0.000 0.484 127 E N 1.024 121.349 120.200 0.208 0.000 2.320 127 E HA -0.250 4.100 4.350 0.000 0.000 0.234 127 E C 0.009 176.740 176.600 0.219 0.000 1.183 127 E CA 0.547 57.123 56.400 0.293 0.000 0.713 127 E CB -1.442 28.625 29.700 0.612 0.000 1.226 127 E HN 0.613 nan 8.360 nan 0.000 0.382 128 A N -0.405 122.458 122.820 0.072 0.000 2.119 128 A HA 0.146 4.467 4.320 0.000 0.000 0.216 128 A C 0.525 177.830 177.584 -0.465 0.000 1.152 128 A CA 0.745 52.673 52.037 -0.183 0.000 0.708 128 A CB 0.150 18.887 19.000 -0.438 0.000 0.805 128 A HN 0.238 nan 8.150 nan 0.000 0.460 129 F N -1.303 118.648 119.950 0.002 0.000 2.509 129 F HA 0.669 5.196 4.527 0.000 0.000 0.334 129 F C 0.543 176.303 175.800 -0.068 0.000 1.060 129 F CA -0.667 57.313 58.000 -0.034 0.000 0.997 129 F CB 1.371 40.338 39.000 -0.055 0.000 1.271 129 F HN 0.028 nan 8.300 nan 0.000 0.488 130 A N 0.402 123.321 122.820 0.165 0.000 2.337 130 A HA 0.538 4.858 4.320 0.000 0.000 0.329 130 A C -1.223 176.390 177.584 0.048 0.000 1.146 130 A CA -0.843 51.233 52.037 0.066 0.000 0.800 130 A CB 0.397 19.434 19.000 0.060 0.000 1.220 130 A HN 0.630 nan 8.150 nan 0.000 0.472 131 D N 1.110 121.525 120.400 0.025 0.000 2.493 131 D HA 0.374 5.015 4.640 0.000 0.000 0.240 131 D C 1.319 177.643 176.300 0.040 0.000 1.142 131 D CA 2.151 56.170 54.000 0.032 0.000 0.872 131 D CB 0.699 41.542 40.800 0.071 0.000 1.173 131 D HN 1.205 nan 8.370 nan 0.000 0.467 132 G N 1.038 109.857 108.800 0.031 0.000 2.176 132 G HA2 0.092 4.052 3.960 0.000 0.000 0.232 132 G HA3 0.092 4.052 3.960 0.000 0.000 0.232 132 G C 0.625 175.544 174.900 0.031 0.000 0.986 132 G CA 0.142 45.260 45.100 0.029 0.000 0.643 132 G HN 1.361 nan 8.290 nan 0.000 0.522 133 G N -1.605 107.221 108.800 0.043 0.000 2.619 133 G HA2 0.554 4.514 3.960 0.000 0.000 0.686 133 G HA3 0.554 4.514 3.960 0.000 0.000 0.686 133 G C 1.062 176.024 174.900 0.103 0.000 1.256 133 G CA 0.913 46.046 45.100 0.056 0.000 0.826 133 G HN 2.619 nan 8.290 nan 0.000 0.619 134 G N 0.218 109.112 108.800 0.156 0.000 2.693 134 G HA2 0.224 4.184 3.960 0.000 0.000 0.226 134 G HA3 0.224 4.184 3.960 0.000 0.000 0.226 134 G C 0.006 175.066 174.900 0.267 0.000 1.354 134 G CA 0.339 45.557 45.100 0.197 0.000 0.873 134 G HN 1.392 nan 8.290 nan 0.000 0.562 135 R N 0.263 120.843 120.500 0.132 0.000 2.459 135 R HA 0.381 4.721 4.340 0.000 0.000 0.281 135 R C 1.201 177.499 176.300 -0.004 0.000 1.050 135 R CA -0.670 55.431 56.100 0.002 0.000 1.055 135 R CB 0.715 31.002 30.300 -0.023 0.000 1.045 135 R HN 0.818 nan 8.270 nan 0.000 0.495 136 R N 1.540 122.004 120.500 -0.060 0.000 2.638 136 R HA -0.109 4.232 4.340 0.000 0.000 0.268 136 R C 0.368 176.626 176.300 -0.070 0.000 1.006 136 R CA 0.551 56.609 56.100 -0.069 0.000 1.088 136 R CB 0.571 30.790 30.300 -0.134 0.000 0.950 136 R HN 0.414 nan 8.270 nan 0.000 0.419 137 Q N 1.757 121.515 119.800 -0.069 0.000 2.282 137 Q HA 0.008 4.348 4.340 0.000 0.000 0.206 137 Q C -0.450 175.498 176.000 -0.087 0.000 0.878 137 Q CA 0.478 56.245 55.803 -0.060 0.000 0.944 137 Q CB 0.763 29.483 28.738 -0.031 0.000 1.100 137 Q HN 0.733 nan 8.270 nan 0.000 0.509 138 D N -1.316 119.006 120.400 -0.131 0.000 2.804 138 D HA 0.067 4.707 4.640 0.000 0.000 0.308 138 D C -0.420 175.776 176.300 -0.173 0.000 1.371 138 D CA -0.307 53.614 54.000 -0.132 0.000 0.823 138 D CB 0.122 40.870 40.800 -0.088 0.000 1.126 138 D HN -0.197 nan 8.370 nan 0.000 0.467 139 S N -0.393 115.196 115.700 -0.185 0.000 2.437 139 S HA 0.587 5.057 4.470 0.000 0.000 0.305 139 S C 1.333 175.806 174.600 -0.212 0.000 1.109 139 S CA -0.073 58.042 58.200 -0.143 0.000 1.099 139 S CB 1.332 64.481 63.200 -0.085 0.000 1.004 139 S HN 0.243 nan 8.310 nan 0.000 0.475 140 A N 4.928 127.555 122.820 -0.322 0.000 1.940 140 A HA 0.032 4.353 4.320 0.000 0.000 0.219 140 A C 1.448 178.586 177.584 -0.743 0.000 1.176 140 A CA 1.531 53.197 52.037 -0.618 0.000 0.631 140 A CB -0.866 17.647 19.000 -0.812 0.000 0.814 140 A HN 0.855 nan 8.150 nan 0.000 0.446 141 F N -0.567 119.169 119.950 -0.357 0.000 2.113 141 F HA -0.146 4.381 4.527 0.000 0.000 0.297 141 F C 2.617 178.078 175.800 -0.566 0.000 1.103 141 F CA 1.697 59.393 58.000 -0.507 0.000 1.248 141 F CB -0.752 37.642 39.000 -1.010 0.000 0.999 141 F HN 0.258 nan 8.300 nan 0.000 0.475 142 Q N 0.615 120.259 119.800 -0.260 0.000 2.084 142 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 142 Q C 2.026 177.992 176.000 -0.058 0.000 0.978 142 Q CA 1.811 57.604 55.803 -0.017 0.000 0.844 142 Q CB -0.350 28.412 28.738 0.040 0.000 0.898 142 Q HN 0.488 nan 8.270 nan 0.000 0.426 143 Q N -0.633 119.071 119.800 -0.161 0.000 2.123 143 Q HA -0.076 4.264 4.340 0.000 0.000 0.199 143 Q C 1.799 177.680 176.000 -0.197 0.000 0.966 143 Q CA 1.309 57.010 55.803 -0.170 0.000 0.845 143 Q CB 0.111 28.720 28.738 -0.215 0.000 0.907 143 Q HN 0.282 nan 8.270 nan 0.000 0.439 144 K N -0.297 119.918 120.400 -0.308 0.000 2.284 144 K HA 0.102 4.423 4.320 0.000 0.000 0.198 144 K C 1.547 178.090 176.600 -0.095 0.000 1.048 144 K CA 0.537 56.634 56.287 -0.316 0.000 0.987 144 K CB 0.553 32.607 32.500 -0.743 0.000 0.800 144 K HN 0.114 nan 8.250 nan 0.000 0.486 145 L N -0.821 120.404 121.223 0.004 0.000 2.717 145 L HA 0.255 4.595 4.340 0.000 0.000 0.239 145 L C 0.902 177.882 176.870 0.184 0.000 1.086 145 L CA -0.025 54.910 54.840 0.159 0.000 0.897 145 L CB 0.419 42.666 42.059 0.314 0.000 1.214 145 L HN 0.273 nan 8.230 nan 0.000 0.508 146 G N 1.034 109.932 108.800 0.164 0.000 2.698 146 G HA2 -0.316 3.644 3.960 0.000 0.000 0.233 146 G HA3 -0.316 3.644 3.960 0.000 0.000 0.233 146 G C 0.299 175.361 174.900 0.271 0.000 1.352 146 G CA 0.115 45.318 45.100 0.172 0.000 0.879 146 G HN 0.150 nan 8.290 nan 0.000 0.567 147 N N 0.744 119.548 118.700 0.175 0.000 2.205 147 N HA -0.100 4.641 4.740 0.000 0.000 0.186 147 N C 2.382 177.962 175.510 0.117 0.000 1.015 147 N CA 2.108 55.239 53.050 0.136 0.000 0.862 147 N CB -0.686 37.860 38.487 0.098 0.000 0.986 147 N HN 1.078 nan 8.380 nan 0.000 0.429 148 G N 0.108 108.999 108.800 0.152 0.000 2.625 148 G HA2 -0.221 3.739 3.960 0.000 0.000 0.214 148 G HA3 -0.221 3.739 3.960 0.000 0.000 0.214 148 G C 1.261 176.256 174.900 0.158 0.000 1.132 148 G CA 0.501 45.681 45.100 0.134 0.000 0.782 148 G HN 0.557 nan 8.290 nan 0.000 0.538 149 Y N 0.294 120.694 120.300 0.167 0.000 2.274 149 Y HA 0.051 4.601 4.550 0.000 0.000 0.290 149 Y C 2.232 178.248 175.900 0.193 0.000 1.145 149 Y CA 0.588 58.802 58.100 0.189 0.000 1.203 149 Y CB -0.331 38.280 38.460 0.250 0.000 0.984 149 Y HN 0.200 nan 8.280 nan 0.000 0.533 150 I N 1.029 121.303 120.570 -0.494 0.000 2.163 150 I HA -0.248 3.922 4.170 0.000 0.000 0.240 150 I C 2.675 178.992 176.117 0.333 0.000 1.081 150 I CA 2.030 63.227 61.300 -0.171 0.000 1.353 150 I CB -0.529 37.353 38.000 -0.196 0.000 1.054 150 I HN 0.343 nan 8.210 nan 0.000 0.407 151 E N 0.824 121.200 120.200 0.294 0.000 2.085 151 E HA -0.228 4.122 4.350 0.000 0.000 0.194 151 E C 2.058 178.718 176.600 0.100 0.000 0.994 151 E CA 2.038 58.484 56.400 0.077 0.000 0.801 151 E CB 0.035 29.626 29.700 -0.181 0.000 0.743 151 E HN 0.393 nan 8.360 nan 0.000 0.453 152 T N 0.605 115.228 114.554 0.116 0.000 2.684 152 T HA -0.196 4.154 4.350 0.000 0.000 0.267 152 T C 1.838 176.601 174.700 0.105 0.000 1.036 152 T CA 1.500 63.665 62.100 0.109 0.000 1.148 152 T CB -0.387 68.571 68.868 0.149 0.000 0.863 152 T HN 0.384 nan 8.240 nan 0.000 0.436 153 A N 0.789 123.686 122.820 0.129 0.000 1.877 153 A HA -0.015 4.306 4.320 0.000 0.000 0.216 153 A C 2.013 179.561 177.584 -0.060 0.000 1.186 153 A CA 1.409 53.457 52.037 0.018 0.000 0.620 153 A CB -1.056 17.931 19.000 -0.021 0.000 0.822 153 A HN 0.460 nan 8.150 nan 0.000 0.443 154 F N -0.061 119.913 119.950 0.039 0.000 2.134 154 F HA -0.144 4.383 4.527 0.000 0.000 0.299 154 F C 2.637 178.433 175.800 -0.007 0.000 1.097 154 F CA 1.840 59.863 58.000 0.039 0.000 1.264 154 F CB -0.253 38.813 39.000 0.111 0.000 1.001 154 F HN 0.111 nan 8.300 nan 0.000 0.479 155 R N -0.135 120.448 120.500 0.138 0.000 2.092 155 R HA -0.101 4.239 4.340 0.000 0.000 0.231 155 R C 2.413 178.725 176.300 0.019 0.000 1.119 155 R CA 1.128 57.260 56.100 0.053 0.000 0.970 155 R CB -0.790 29.518 30.300 0.014 0.000 0.864 155 R HN 0.283 nan 8.270 nan 0.000 0.440 156 A N 1.344 124.165 122.820 0.002 0.000 1.933 156 A HA -0.085 4.235 4.320 0.000 0.000 0.218 156 A C 2.369 179.910 177.584 -0.072 0.000 1.175 156 A CA 1.600 53.618 52.037 -0.032 0.000 0.628 156 A CB -0.524 18.456 19.000 -0.034 0.000 0.814 156 A HN 0.385 nan 8.150 nan 0.000 0.444 157 A N -0.152 122.605 122.820 -0.105 0.000 1.898 157 A HA -0.129 4.191 4.320 0.000 0.000 0.216 157 A C 2.183 179.732 177.584 -0.059 0.000 1.181 157 A CA 2.053 53.998 52.037 -0.153 0.000 0.620 157 A CB -0.412 18.444 19.000 -0.240 0.000 0.819 157 A HN 0.453 nan 8.150 nan 0.000 0.442 158 R N 0.274 120.774 120.500 0.001 0.000 2.092 158 R HA 0.043 4.383 4.340 0.000 0.000 0.231 158 R C 2.054 178.359 176.300 0.007 0.000 1.119 158 R CA 1.788 57.906 56.100 0.030 0.000 0.970 158 R CB -0.882 29.453 30.300 0.058 0.000 0.864 158 R HN 0.370 nan 8.270 nan 0.000 0.440 159 A N 0.097 122.912 122.820 -0.007 0.000 1.933 159 A HA -0.022 4.298 4.320 0.000 0.000 0.218 159 A C 2.320 179.889 177.584 -0.025 0.000 1.175 159 A CA 1.740 53.769 52.037 -0.014 0.000 0.628 159 A CB -0.884 18.106 19.000 -0.017 0.000 0.814 159 A HN 0.482 nan 8.150 nan 0.000 0.444 160 A N -1.387 121.408 122.820 -0.042 0.000 1.898 160 A HA 0.061 4.381 4.320 0.000 0.000 0.214 160 A C 1.002 178.568 177.584 -0.030 0.000 1.183 160 A CA 1.388 53.392 52.037 -0.055 0.000 0.622 160 A CB 0.005 18.947 19.000 -0.097 0.000 0.824 160 A HN 0.369 nan 8.150 nan 0.000 0.444 161 D N -1.564 118.831 120.400 -0.008 0.000 2.420 161 D HA 0.371 5.012 4.640 0.000 0.000 0.255 161 D C -2.403 173.919 176.300 0.036 0.000 1.185 161 D CA -1.756 52.261 54.000 0.028 0.000 0.904 161 D CB 1.421 42.270 40.800 0.083 0.000 1.102 161 D HN -0.056 nan 8.370 nan 0.000 0.534 162 P HA -0.050 nan 4.420 nan 0.000 0.225 162 P C 1.089 178.412 177.300 0.038 0.000 1.148 162 P CA 1.167 64.283 63.100 0.027 0.000 0.779 162 P CB 0.405 32.114 31.700 0.015 0.000 0.780 163 T N -5.549 109.031 114.554 0.043 0.000 2.959 163 T HA 0.425 4.775 4.350 0.000 0.000 0.254 163 T C 0.926 175.660 174.700 0.057 0.000 1.003 163 T CA -0.081 62.045 62.100 0.044 0.000 0.950 163 T CB -0.492 68.393 68.868 0.029 0.000 1.090 163 T HN -0.004 nan 8.240 nan 0.000 0.503 164 A N 2.675 125.541 122.820 0.076 0.000 2.520 164 A HA 0.410 4.730 4.320 0.000 0.000 0.235 164 A C 0.337 177.979 177.584 0.097 0.000 1.065 164 A CA -0.239 51.849 52.037 0.086 0.000 0.764 164 A CB 0.143 19.246 19.000 0.171 0.000 1.002 164 A HN 0.292 nan 8.150 nan 0.000 0.502 165 K N 1.983 122.425 120.400 0.070 0.000 2.383 165 K HA 0.243 4.564 4.320 0.000 0.000 0.286 165 K C -0.725 175.956 176.600 0.136 0.000 1.051 165 K CA 0.374 56.719 56.287 0.097 0.000 0.974 165 K CB 0.500 33.048 32.500 0.080 0.000 0.968 165 K HN 0.562 nan 8.250 nan 0.000 0.475 166 L N 4.247 125.596 121.223 0.209 0.000 2.262 166 L HA 0.310 4.650 4.340 0.000 0.000 0.288 166 L C -0.234 176.901 176.870 0.442 0.000 1.035 166 L CA -0.825 54.198 54.840 0.306 0.000 0.820 166 L CB 0.948 43.239 42.059 0.388 0.000 1.204 166 L HN 0.533 nan 8.230 nan 0.000 0.424 167 c N 3.703 122.519 118.600 0.360 0.000 2.397 167 c HA 0.604 5.174 4.570 0.000 0.000 0.343 167 c C 0.289 174.656 174.090 0.463 0.000 1.188 167 c CA -0.944 55.598 56.329 0.355 0.000 1.992 167 c CB 1.753 44.419 42.510 0.260 0.000 2.358 167 c HN 0.718 nan 8.230 nan 0.000 0.518 168 I N 2.443 123.235 120.570 0.369 0.000 2.412 168 I HA 0.475 4.645 4.170 0.000 0.000 0.296 168 I C -0.669 175.495 176.117 0.078 0.000 0.987 168 I CA 0.145 61.623 61.300 0.297 0.000 1.180 168 I CB 1.030 39.162 38.000 0.220 0.000 1.340 168 I HN 0.798 nan 8.210 nan 0.000 0.455 169 N N 4.930 123.667 118.700 0.062 0.000 2.238 169 N HA 0.515 5.255 4.740 0.000 0.000 0.302 169 N C -1.768 173.717 175.510 -0.040 0.000 1.072 169 N CA -0.382 52.653 53.050 -0.026 0.000 0.792 169 N CB 1.525 40.043 38.487 0.052 0.000 1.425 169 N HN 0.598 nan 8.380 nan 0.000 0.478 170 D N -0.038 120.292 120.400 -0.118 0.000 2.639 170 D HA 0.271 4.911 4.640 0.000 0.000 0.271 170 D C -1.428 174.866 176.300 -0.010 0.000 1.254 170 D CA -0.229 53.738 54.000 -0.054 0.000 0.810 170 D CB 1.090 41.845 40.800 -0.076 0.000 1.351 170 D HN 0.441 nan 8.370 nan 0.000 0.427 171 Y N -0.579 119.731 120.300 0.017 0.000 2.621 171 Y HA 0.535 5.085 4.550 0.000 0.000 0.334 171 Y C 0.582 176.514 175.900 0.054 0.000 1.074 171 Y CA -0.875 57.251 58.100 0.043 0.000 1.149 171 Y CB 0.567 39.098 38.460 0.119 0.000 1.302 171 Y HN 0.274 nan 8.280 nan 0.000 0.501 172 N N -0.657 118.175 118.700 0.221 0.000 2.714 172 N HA -0.165 4.576 4.740 0.000 0.000 0.250 172 N C -0.030 175.469 175.510 -0.018 0.000 1.117 172 N CA 1.292 54.396 53.050 0.091 0.000 0.719 172 N CB -1.507 37.047 38.487 0.111 0.000 1.081 172 N HN 0.945 nan 8.380 nan 0.000 0.557 173 V N -4.123 115.781 119.914 -0.016 0.000 3.159 173 V HA 0.350 4.470 4.120 0.000 0.000 0.333 173 V C 1.359 177.518 176.094 0.109 0.000 1.424 173 V CA -0.021 62.287 62.300 0.013 0.000 1.125 173 V CB 0.682 32.459 31.823 -0.077 0.000 1.075 173 V HN -0.073 nan 8.190 nan 0.000 0.482 174 E N 2.369 122.510 120.200 -0.099 0.000 2.112 174 E HA 0.248 4.598 4.350 0.000 0.000 0.190 174 E C 1.580 177.895 176.600 -0.476 0.000 0.979 174 E CA 1.173 57.249 56.400 -0.539 0.000 0.814 174 E CB -0.226 28.796 29.700 -1.130 0.000 0.762 174 E HN 0.741 nan 8.360 nan 0.000 0.460 175 G N 0.104 108.751 108.800 -0.254 0.000 2.547 175 G HA2 0.458 4.419 3.960 0.000 0.000 0.291 175 G HA3 0.458 4.419 3.960 0.000 0.000 0.291 175 G C -0.420 174.469 174.900 -0.018 0.000 1.211 175 G CA -0.745 44.284 45.100 -0.118 0.000 0.950 175 G HN 0.048 nan 8.290 nan 0.000 0.504 176 I N 2.128 122.695 120.570 -0.006 0.000 2.308 176 I HA 0.218 4.389 4.170 0.000 0.000 0.293 176 I C -0.198 175.907 176.117 -0.019 0.000 1.078 176 I CA -0.403 60.897 61.300 -0.001 0.000 1.292 176 I CB 0.097 38.080 38.000 -0.029 0.000 1.423 176 I HN 0.656 nan 8.210 nan 0.000 0.493 177 N N 4.567 123.260 118.700 -0.012 0.000 3.243 177 N HA 0.465 5.205 4.740 0.000 0.000 0.280 177 N C 0.273 175.769 175.510 -0.023 0.000 1.545 177 N CA -0.482 52.557 53.050 -0.018 0.000 0.854 177 N CB 0.792 39.271 38.487 -0.013 0.000 1.612 177 N HN 0.250 nan 8.380 nan 0.000 0.577 178 A N -0.118 122.691 122.820 -0.018 0.000 1.933 178 A HA -0.154 4.166 4.320 0.000 0.000 0.218 178 A C 1.906 179.472 177.584 -0.030 0.000 1.175 178 A CA 1.813 53.838 52.037 -0.019 0.000 0.628 178 A CB -0.802 18.196 19.000 -0.004 0.000 0.814 178 A HN 0.722 nan 8.150 nan 0.000 0.444 179 K N 0.224 120.608 120.400 -0.026 0.000 2.001 179 K HA -0.149 4.171 4.320 0.000 0.000 0.208 179 K C 2.360 178.892 176.600 -0.113 0.000 1.048 179 K CA 1.800 58.056 56.287 -0.051 0.000 0.932 179 K CB -0.217 32.260 32.500 -0.038 0.000 0.715 179 K HN 0.608 nan 8.250 nan 0.000 0.437 180 S N 0.584 116.266 115.700 -0.031 0.000 2.423 180 S HA -0.089 4.382 4.470 0.000 0.000 0.231 180 S C 1.580 176.239 174.600 0.099 0.000 1.014 180 S CA 1.046 59.293 58.200 0.078 0.000 0.965 180 S CB -0.392 62.935 63.200 0.212 0.000 0.785 180 S HN 0.284 nan 8.310 nan 0.000 0.495 181 N N 2.178 120.869 118.700 -0.016 0.000 2.142 181 N HA 0.018 4.758 4.740 0.000 0.000 0.186 181 N C 1.914 177.381 175.510 -0.073 0.000 1.023 181 N CA 1.492 54.510 53.050 -0.055 0.000 0.852 181 N CB -0.874 37.565 38.487 -0.080 0.000 0.998 181 N HN 0.457 nan 8.380 nan 0.000 0.424 182 S N 1.096 116.688 115.700 -0.180 0.000 2.368 182 S HA -0.089 4.381 4.470 0.000 0.000 0.225 182 S C 1.903 176.101 174.600 -0.669 0.000 1.030 182 S CA 0.603 58.613 58.200 -0.317 0.000 0.999 182 S CB -0.338 62.701 63.200 -0.269 0.000 0.844 182 S HN 0.237 nan 8.310 nan 0.000 0.459 183 L N 0.729 121.425 121.223 -0.879 0.000 2.017 183 L HA -0.074 4.266 4.340 0.000 0.000 0.208 183 L C 1.999 178.810 176.870 -0.098 0.000 1.073 183 L CA 1.782 56.169 54.840 -0.755 0.000 0.745 183 L CB -0.972 40.822 42.059 -0.442 0.000 0.894 183 L HN 0.356 nan 8.230 nan 0.000 0.432 184 Y N 0.621 120.891 120.300 -0.051 0.000 2.114 184 Y HA -0.322 4.228 4.550 0.000 0.000 0.282 184 Y C 2.262 178.029 175.900 -0.222 0.000 1.165 184 Y CA 2.230 60.157 58.100 -0.288 0.000 1.148 184 Y CB -0.373 37.777 38.460 -0.516 0.000 0.972 184 Y HN 0.345 nan 8.280 nan 0.000 0.504 185 D N 0.293 120.690 120.400 -0.005 0.000 2.123 185 D HA -0.240 4.400 4.640 0.000 0.000 0.196 185 D C 2.255 178.487 176.300 -0.113 0.000 0.992 185 D CA 1.682 55.659 54.000 -0.038 0.000 0.833 185 D CB -0.687 40.117 40.800 0.008 0.000 0.954 185 D HN 0.491 nan 8.370 nan 0.000 0.455 186 L N 0.348 121.483 121.223 -0.147 0.000 2.027 186 L HA -0.158 4.182 4.340 0.000 0.000 0.206 186 L C 2.259 178.913 176.870 -0.361 0.000 1.074 186 L CA 0.967 55.668 54.840 -0.231 0.000 0.745 186 L CB -0.084 41.850 42.059 -0.208 0.000 0.898 186 L HN -0.128 nan 8.230 nan 0.000 0.433 187 V N 0.240 119.969 119.914 -0.308 0.000 2.287 187 V HA -0.346 3.774 4.120 0.000 0.000 0.248 187 V C 2.605 178.578 176.094 -0.201 0.000 1.053 187 V CA 2.314 64.463 62.300 -0.251 0.000 1.027 187 V CB -0.725 31.039 31.823 -0.098 0.000 0.646 187 V HN 0.501 nan 8.190 nan 0.000 0.447 188 K N 0.088 120.297 120.400 -0.318 0.000 2.063 188 K HA -0.285 4.036 4.320 0.000 0.000 0.208 188 K C 1.973 178.522 176.600 -0.084 0.000 1.048 188 K CA 2.191 58.321 56.287 -0.262 0.000 0.928 188 K CB -0.327 31.947 32.500 -0.377 0.000 0.713 188 K HN 0.547 nan 8.250 nan 0.000 0.442 189 D N -0.295 120.088 120.400 -0.028 0.000 2.092 189 D HA -0.196 4.444 4.640 0.000 0.000 0.193 189 D C 1.710 178.128 176.300 0.197 0.000 0.994 189 D CA 1.374 55.428 54.000 0.090 0.000 0.828 189 D CB -0.111 40.773 40.800 0.142 0.000 0.963 189 D HN 0.151 nan 8.370 nan 0.000 0.450 190 F N 0.850 120.739 119.950 -0.101 0.000 2.102 190 F HA -0.072 4.456 4.527 0.000 0.000 0.298 190 F C 2.349 178.093 175.800 -0.093 0.000 1.105 190 F CA 0.935 58.867 58.000 -0.114 0.000 1.239 190 F CB -0.586 38.300 39.000 -0.191 0.000 0.991 190 F HN -0.035 nan 8.300 nan 0.000 0.474 191 K N 0.225 120.687 120.400 0.104 0.000 2.057 191 K HA -0.052 4.268 4.320 0.000 0.000 0.207 191 K C 2.300 178.906 176.600 0.011 0.000 1.049 191 K CA 1.202 57.508 56.287 0.031 0.000 0.931 191 K CB -1.219 31.281 32.500 -0.001 0.000 0.714 191 K HN 0.215 nan 8.250 nan 0.000 0.440 192 A N 1.475 124.300 122.820 0.009 0.000 1.940 192 A HA -0.164 4.156 4.320 0.000 0.000 0.219 192 A C 1.963 179.544 177.584 -0.004 0.000 1.176 192 A CA 1.444 53.481 52.037 0.000 0.000 0.631 192 A CB -0.286 18.715 19.000 0.002 0.000 0.814 192 A HN 0.275 nan 8.150 nan 0.000 0.446 193 R N -1.651 118.843 120.500 -0.010 0.000 2.334 193 R HA 0.241 4.581 4.340 0.000 0.000 0.216 193 R C 1.101 177.367 176.300 -0.056 0.000 0.905 193 R CA 0.470 56.549 56.100 -0.036 0.000 1.064 193 R CB 0.058 30.325 30.300 -0.055 0.000 1.046 193 R HN 0.661 nan 8.270 nan 0.000 0.508 194 G N 1.446 110.221 108.800 -0.043 0.000 2.160 194 G HA2 -0.261 3.699 3.960 0.000 0.000 0.251 194 G HA3 -0.261 3.699 3.960 0.000 0.000 0.251 194 G C 0.245 175.098 174.900 -0.077 0.000 1.008 194 G CA 0.142 45.217 45.100 -0.042 0.000 0.724 194 G HN 0.149 nan 8.290 nan 0.000 0.514 195 V N 1.356 121.178 119.914 -0.153 0.000 2.585 195 V HA 0.256 4.376 4.120 0.000 0.000 0.296 195 V C -1.185 174.844 176.094 -0.107 0.000 1.035 195 V CA -0.860 61.283 62.300 -0.262 0.000 1.084 195 V CB 0.942 32.302 31.823 -0.772 0.000 0.953 195 V HN 0.177 nan 8.190 nan 0.000 0.483 196 P HA 0.300 nan 4.420 nan 0.000 0.263 196 P C -0.823 176.565 177.300 0.147 0.000 1.195 196 P CA 0.122 63.275 63.100 0.090 0.000 0.762 196 P CB 0.369 32.151 31.700 0.137 0.000 0.799 197 L N 3.373 124.668 121.223 0.121 0.000 2.847 197 L HA 0.297 4.637 4.340 0.000 0.000 0.261 197 L C -0.635 176.299 176.870 0.106 0.000 0.926 197 L CA 0.332 55.218 54.840 0.078 0.000 1.010 197 L CB 1.599 43.607 42.059 -0.086 0.000 1.538 197 L HN 0.173 nan 8.230 nan 0.000 0.465 198 D N 2.839 123.333 120.400 0.156 0.000 2.479 198 D HA 0.295 4.935 4.640 0.000 0.000 0.221 198 D C -0.108 176.274 176.300 0.137 0.000 1.104 198 D CA 0.781 54.861 54.000 0.133 0.000 0.849 198 D CB 0.889 41.771 40.800 0.136 0.000 1.072 198 D HN 0.614 nan 8.370 nan 0.000 0.502 199 c N -0.704 117.989 118.600 0.156 0.000 3.285 199 c HA 0.779 5.349 4.570 0.000 0.000 0.325 199 c C -0.739 173.432 174.090 0.136 0.000 1.304 199 c CA -0.984 55.443 56.329 0.163 0.000 1.319 199 c CB 1.532 44.156 42.510 0.189 0.000 1.640 199 c HN -0.107 nan 8.230 nan 0.000 0.477 200 V N 1.235 121.214 119.914 0.108 0.000 2.588 200 V HA 0.824 4.945 4.120 0.000 0.000 0.304 200 V C 0.582 176.618 176.094 -0.096 0.000 1.042 200 V CA 0.174 62.427 62.300 -0.077 0.000 0.877 200 V CB 1.827 33.493 31.823 -0.261 0.000 0.996 200 V HN 1.399 nan 8.190 nan 0.000 0.425 201 G N 2.873 111.552 108.800 -0.202 0.000 2.356 201 G HA2 0.670 4.630 3.960 0.000 0.000 0.322 201 G HA3 0.670 4.630 3.960 0.000 0.000 0.322 201 G C -1.242 173.413 174.900 -0.407 0.000 1.125 201 G CA -0.286 44.745 45.100 -0.114 0.000 0.885 201 G HN 0.429 nan 8.290 nan 0.000 0.467 202 F N 1.204 121.133 119.950 -0.034 0.000 2.325 202 F HA 0.307 4.834 4.527 0.000 0.000 0.369 202 F C 1.577 177.364 175.800 -0.022 0.000 1.095 202 F CA -0.640 57.354 58.000 -0.010 0.000 1.082 202 F CB 2.001 41.068 39.000 0.112 0.000 1.289 202 F HN 0.529 nan 8.300 nan 0.000 0.462 203 Q N 1.170 120.982 119.800 0.020 0.000 2.096 203 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 203 Q C 0.700 176.569 176.000 -0.218 0.000 0.982 203 Q CA 1.565 57.271 55.803 -0.161 0.000 0.850 203 Q CB -0.112 28.543 28.738 -0.138 0.000 0.901 203 Q HN 0.756 nan 8.270 nan 0.000 0.422 204 S N 0.341 116.019 115.700 -0.037 0.000 3.783 204 S HA -0.117 4.353 4.470 0.000 0.000 0.360 204 S C -0.761 173.774 174.600 -0.110 0.000 1.006 204 S CA 0.074 58.272 58.200 -0.004 0.000 1.115 204 S CB -1.645 61.638 63.200 0.137 0.000 0.893 204 S HN 0.412 nan 8.310 nan 0.000 0.475 205 H N 0.987 120.112 119.070 0.092 0.000 3.109 205 H HA 0.406 4.962 4.556 0.000 0.000 0.266 205 H C 0.673 176.046 175.328 0.074 0.000 1.334 205 H CA 0.156 56.287 56.048 0.137 0.000 1.456 205 H CB -0.009 29.881 29.762 0.213 0.000 1.587 205 H HN 0.432 nan 8.280 nan 0.000 0.500 206 L N 3.041 124.330 121.223 0.109 0.000 2.331 206 L HA 0.499 4.839 4.340 0.000 0.000 0.268 206 L C 0.533 177.395 176.870 -0.014 0.000 1.015 206 L CA -0.994 53.861 54.840 0.025 0.000 0.807 206 L CB 1.684 43.736 42.059 -0.013 0.000 1.293 206 L HN 0.286 nan 8.230 nan 0.000 0.451 207 I N 0.789 121.335 120.570 -0.040 0.000 2.412 207 I HA 0.213 4.383 4.170 0.000 0.000 0.296 207 I C 0.064 176.160 176.117 -0.036 0.000 0.987 207 I CA -0.837 60.425 61.300 -0.063 0.000 1.180 207 I CB 2.149 40.098 38.000 -0.084 0.000 1.340 207 I HN 0.211 nan 8.210 nan 0.000 0.455 208 V N 6.953 126.853 119.914 -0.025 0.000 2.644 208 V HA 0.124 4.244 4.120 0.000 0.000 0.305 208 V C 1.202 177.292 176.094 -0.006 0.000 1.053 208 V CA 1.684 63.983 62.300 -0.002 0.000 1.186 208 V CB 0.137 31.967 31.823 0.012 0.000 0.895 208 V HN 1.121 nan 8.190 nan 0.000 0.490 209 G N 4.582 113.382 108.800 0.001 0.000 2.159 209 G HA2 -0.245 3.715 3.960 0.000 0.000 0.256 209 G HA3 -0.245 3.715 3.960 0.000 0.000 0.256 209 G C 0.207 175.104 174.900 -0.005 0.000 0.977 209 G CA 0.510 45.610 45.100 0.000 0.000 0.652 209 G HN 0.949 nan 8.290 nan 0.000 0.531 210 Q N -0.052 119.742 119.800 -0.010 0.000 2.506 210 Q HA 0.446 4.786 4.340 0.000 0.000 0.380 210 Q C -0.234 175.757 176.000 -0.015 0.000 0.867 210 Q CA -0.389 55.406 55.803 -0.013 0.000 1.093 210 Q CB 1.918 30.644 28.738 -0.019 0.000 1.388 210 Q HN 0.260 nan 8.270 nan 0.000 0.400 211 V N 2.336 122.249 119.914 -0.002 0.000 2.461 211 V HA 0.236 4.357 4.120 0.000 0.000 0.275 211 V C -1.939 174.161 176.094 0.010 0.000 1.047 211 V CA -1.614 60.696 62.300 0.016 0.000 0.955 211 V CB 0.616 32.471 31.823 0.053 0.000 0.988 211 V HN 0.328 nan 8.190 nan 0.000 0.471 212 P HA 0.112 nan 4.420 nan 0.000 0.264 212 P C 1.053 178.372 177.300 0.032 0.000 1.193 212 P CA 0.193 63.266 63.100 -0.046 0.000 0.763 212 P CB 0.746 32.342 31.700 -0.172 0.000 0.810 213 G N 2.453 111.265 108.800 0.021 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 0.595 175.523 174.900 0.046 0.000 1.128 213 G CA 0.204 45.324 45.100 0.034 0.000 0.784 213 G HN 0.578 nan 8.290 nan 0.000 0.542 214 D N -0.390 120.034 120.400 0.041 0.000 2.358 214 D HA 0.064 4.704 4.640 0.000 0.000 0.224 214 D C 1.447 177.811 176.300 0.106 0.000 1.123 214 D CA -0.812 53.215 54.000 0.046 0.000 0.833 214 D CB -0.286 40.523 40.800 0.014 0.000 0.946 214 D HN 0.118 nan 8.370 nan 0.000 0.505 215 F N 2.415 122.332 119.950 -0.056 0.000 2.095 215 F HA -0.089 4.438 4.527 0.000 0.000 0.298 215 F C 2.258 177.986 175.800 -0.120 0.000 1.104 215 F CA 0.995 58.938 58.000 -0.094 0.000 1.232 215 F CB -0.270 38.671 39.000 -0.099 0.000 0.987 215 F HN -0.005 nan 8.300 nan 0.000 0.475 216 R N 0.268 120.824 120.500 0.094 0.000 2.083 216 R HA -0.232 4.108 4.340 0.000 0.000 0.237 216 R C 2.336 178.644 176.300 0.012 0.000 1.137 216 R CA 1.931 58.012 56.100 -0.031 0.000 0.951 216 R CB -0.683 29.587 30.300 -0.049 0.000 0.851 216 R HN 0.447 nan 8.270 nan 0.000 0.434 217 Q N 0.162 119.984 119.800 0.037 0.000 2.096 217 Q HA -0.225 4.115 4.340 0.000 0.000 0.204 217 Q C 1.767 177.802 176.000 0.059 0.000 0.982 217 Q CA 2.051 57.873 55.803 0.031 0.000 0.850 217 Q CB -0.134 28.615 28.738 0.018 0.000 0.901 217 Q HN 0.289 nan 8.270 nan 0.000 0.422 218 N N 0.166 118.923 118.700 0.094 0.000 2.084 218 N HA -0.134 4.606 4.740 0.000 0.000 0.190 218 N C 1.800 177.452 175.510 0.237 0.000 1.030 218 N CA 1.264 54.418 53.050 0.173 0.000 0.849 218 N CB -0.316 38.273 38.487 0.170 0.000 1.012 218 N HN 0.244 nan 8.380 nan 0.000 0.423 219 L N 0.056 121.298 121.223 0.032 0.000 2.043 219 L HA -0.221 4.120 4.340 0.000 0.000 0.212 219 L C 2.506 179.443 176.870 0.111 0.000 1.075 219 L CA 1.422 56.211 54.840 -0.085 0.000 0.752 219 L CB -0.548 41.367 42.059 -0.240 0.000 0.891 219 L HN 0.302 nan 8.230 nan 0.000 0.432 220 Q N 0.669 120.517 119.800 0.080 0.000 2.084 220 Q HA -0.210 4.130 4.340 0.000 0.000 0.202 220 Q C 2.212 178.289 176.000 0.128 0.000 0.978 220 Q CA 1.770 57.622 55.803 0.083 0.000 0.844 220 Q CB -0.106 28.656 28.738 0.041 0.000 0.898 220 Q HN 0.509 nan 8.270 nan 0.000 0.426 221 R N -1.413 119.173 120.500 0.142 0.000 2.115 221 R HA -0.087 4.253 4.340 0.000 0.000 0.230 221 R C 1.855 178.277 176.300 0.204 0.000 1.111 221 R CA 1.464 57.645 56.100 0.134 0.000 0.976 221 R CB -0.790 29.518 30.300 0.014 0.000 0.870 221 R HN 0.197 nan 8.270 nan 0.000 0.445 222 F N 1.911 122.012 119.950 0.252 0.000 2.084 222 F HA 0.002 4.530 4.527 0.000 0.000 0.296 222 F C 2.918 178.797 175.800 0.131 0.000 1.111 222 F CA 1.557 59.693 58.000 0.226 0.000 1.224 222 F CB -0.590 38.613 39.000 0.338 0.000 0.991 222 F HN 0.155 nan 8.300 nan 0.000 0.471 223 A N -0.057 122.946 122.820 0.305 0.000 1.948 223 A HA -0.245 4.075 4.320 0.000 0.000 0.220 223 A C 1.787 179.444 177.584 0.121 0.000 1.177 223 A CA 2.251 54.397 52.037 0.181 0.000 0.636 223 A CB -0.902 18.177 19.000 0.131 0.000 0.815 223 A HN 0.328 nan 8.150 nan 0.000 0.449 224 D N -0.256 120.209 120.400 0.108 0.000 2.350 224 D HA -0.024 4.616 4.640 0.000 0.000 0.216 224 D C 1.539 177.861 176.300 0.037 0.000 0.968 224 D CA 0.496 54.536 54.000 0.067 0.000 0.894 224 D CB -0.238 40.601 40.800 0.064 0.000 0.909 224 D HN 0.499 nan 8.370 nan 0.000 0.520 225 L N -0.476 120.757 121.223 0.016 0.000 2.551 225 L HA 0.087 4.427 4.340 0.000 0.000 0.228 225 L C 1.240 178.107 176.870 -0.006 0.000 1.153 225 L CA 0.484 55.293 54.840 -0.051 0.000 0.851 225 L CB -0.257 41.698 42.059 -0.173 0.000 0.959 225 L HN 0.107 nan 8.230 nan 0.000 0.451 226 G N 0.790 109.611 108.800 0.035 0.000 2.207 226 G HA2 -0.168 3.792 3.960 0.000 0.000 0.216 226 G HA3 -0.168 3.792 3.960 0.000 0.000 0.216 226 G C -0.116 174.821 174.900 0.062 0.000 1.053 226 G CA 0.033 45.159 45.100 0.043 0.000 0.764 226 G HN 0.238 nan 8.290 nan 0.000 0.495 227 V N -3.698 116.271 119.914 0.092 0.000 3.102 227 V HA 0.894 5.014 4.120 0.000 0.000 0.312 227 V C -0.260 175.917 176.094 0.137 0.000 1.135 227 V CA -1.555 60.813 62.300 0.114 0.000 1.022 227 V CB 2.140 34.042 31.823 0.131 0.000 1.056 227 V HN 0.030 nan 8.190 nan 0.000 0.436 228 D N 1.307 121.789 120.400 0.137 0.000 2.329 228 D HA 0.613 5.253 4.640 0.000 0.000 0.246 228 D C 0.036 176.446 176.300 0.184 0.000 1.111 228 D CA 0.151 54.237 54.000 0.143 0.000 0.941 228 D CB 1.922 42.801 40.800 0.132 0.000 1.169 228 D HN 0.992 nan 8.370 nan 0.000 0.441 229 V N -1.283 118.740 119.914 0.183 0.000 3.001 229 V HA 0.800 4.920 4.120 0.000 0.000 0.314 229 V C -0.509 175.702 176.094 0.194 0.000 1.099 229 V CA -0.933 61.514 62.300 0.245 0.000 0.989 229 V CB 2.383 34.356 31.823 0.250 0.000 1.040 229 V HN 0.538 nan 8.190 nan 0.000 0.434 230 R N 1.832 122.483 120.500 0.252 0.000 2.604 230 R HA 0.646 4.986 4.340 0.000 0.000 0.270 230 R C -2.085 174.329 176.300 0.190 0.000 1.052 230 R CA -0.814 55.380 56.100 0.156 0.000 0.902 230 R CB 2.056 32.417 30.300 0.101 0.000 1.233 230 R HN 0.786 nan 8.270 nan 0.000 0.455 231 I N 3.269 123.897 120.570 0.097 0.000 2.301 231 I HA 0.136 4.306 4.170 0.000 0.000 0.292 231 I C 1.401 177.529 176.117 0.018 0.000 1.046 231 I CA 0.231 61.591 61.300 0.101 0.000 1.282 231 I CB 1.737 39.762 38.000 0.042 0.000 1.409 231 I HN 0.770 nan 8.210 nan 0.000 0.484 232 T N 0.847 115.379 114.554 -0.036 0.000 3.015 232 T HA 0.245 4.596 4.350 0.000 0.000 0.250 232 T C 0.699 175.300 174.700 -0.165 0.000 1.057 232 T CA 0.180 62.175 62.100 -0.176 0.000 1.066 232 T CB 0.066 68.800 68.868 -0.223 0.000 0.959 232 T HN 0.548 nan 8.240 nan 0.000 0.488 233 E N 0.993 121.065 120.200 -0.213 0.000 3.918 233 E HA 0.295 4.645 4.350 0.000 0.000 0.183 233 E C -1.098 175.353 176.600 -0.249 0.000 1.021 233 E CA -0.477 55.750 56.400 -0.288 0.000 1.431 233 E CB 0.706 29.828 29.700 -0.964 0.000 1.140 233 E HN 0.200 nan 8.360 nan 0.000 0.435 234 L N 2.965 124.185 121.223 -0.005 0.000 2.513 234 L HA 0.114 4.454 4.340 0.000 0.000 0.272 234 L C -0.539 176.457 176.870 0.211 0.000 1.187 234 L CA 0.763 55.628 54.840 0.041 0.000 0.895 234 L CB 0.060 42.181 42.059 0.104 0.000 1.147 234 L HN 0.173 nan 8.230 nan 0.000 0.483 235 D N 4.094 124.605 120.400 0.186 0.000 2.623 235 D HA 0.483 5.123 4.640 0.000 0.000 0.241 235 D C -0.972 175.407 176.300 0.133 0.000 1.241 235 D CA -0.402 53.781 54.000 0.305 0.000 0.788 235 D CB 0.721 41.840 40.800 0.531 0.000 1.413 235 D HN 0.388 nan 8.370 nan 0.000 0.429 236 I N 0.700 121.341 120.570 0.119 0.000 2.542 236 I HA 0.285 4.456 4.170 0.000 0.000 0.278 236 I C -0.218 175.943 176.117 0.073 0.000 1.069 236 I CA -0.861 60.454 61.300 0.024 0.000 1.100 236 I CB 1.083 39.023 38.000 -0.102 0.000 1.204 236 I HN 0.317 nan 8.210 nan 0.000 0.470 237 R N 6.313 126.820 120.500 0.012 0.000 2.500 237 R HA 0.836 5.176 4.340 0.000 0.000 0.275 237 R C -0.579 175.695 176.300 -0.042 0.000 1.051 237 R CA -0.668 55.413 56.100 -0.030 0.000 1.088 237 R CB 1.522 31.736 30.300 -0.143 0.000 1.063 237 R HN 0.630 nan 8.270 nan 0.000 0.511 238 M N -0.171 119.412 119.600 -0.028 0.000 2.691 238 M HA 0.543 5.023 4.480 0.000 0.000 0.293 238 M C -0.671 175.612 176.300 -0.029 0.000 1.259 238 M CA -1.296 53.991 55.300 -0.023 0.000 0.827 238 M CB 2.053 34.656 32.600 0.005 0.000 1.753 238 M HN 0.305 nan 8.290 nan 0.000 0.465 239 R N 2.231 122.719 120.500 -0.021 0.000 2.401 239 R HA 0.249 4.589 4.340 0.000 0.000 0.299 239 R C -0.229 176.068 176.300 -0.005 0.000 1.064 239 R CA 0.178 56.270 56.100 -0.013 0.000 1.000 239 R CB 0.702 30.997 30.300 -0.008 0.000 0.973 239 R HN 0.902 nan 8.270 nan 0.000 0.438 240 T N 0.977 115.529 114.554 -0.003 0.000 2.899 240 T HA 0.453 4.803 4.350 0.000 0.000 0.284 240 T C -1.648 173.052 174.700 0.001 0.000 1.004 240 T CA -1.403 60.697 62.100 -0.000 0.000 1.043 240 T CB 1.067 69.935 68.868 -0.000 0.000 1.013 240 T HN 0.371 nan 8.240 nan 0.000 0.518 241 P HA 0.272 nan 4.420 nan 0.000 0.276 241 P C 0.004 177.305 177.300 0.002 0.000 1.252 241 P CA -0.601 62.499 63.100 0.001 0.000 0.802 241 P CB 0.582 32.282 31.700 0.000 0.000 1.035 242 S N 0.449 116.151 115.700 0.003 0.000 2.589 242 S HA 0.339 4.809 4.470 0.000 0.000 0.265 242 S C -0.054 174.547 174.600 0.002 0.000 1.342 242 S CA -0.286 57.917 58.200 0.005 0.000 1.005 242 S CB 0.104 63.308 63.200 0.007 0.000 0.909 242 S HN 0.686 nan 8.310 nan 0.000 0.555 243 D N -0.617 119.784 120.400 0.003 0.000 2.652 243 D HA 0.611 5.251 4.640 0.000 0.000 0.285 243 D C 0.757 177.058 176.300 0.001 0.000 1.173 243 D CA -0.378 53.622 54.000 0.001 0.000 0.981 243 D CB 0.741 41.541 40.800 0.001 0.000 1.440 243 D HN 0.540 nan 8.370 nan 0.000 0.485 244 A N -0.244 122.575 122.820 -0.001 0.000 1.908 244 A HA -0.113 4.207 4.320 0.000 0.000 0.218 244 A C 1.946 179.530 177.584 0.001 0.000 1.181 244 A CA 2.464 54.499 52.037 -0.002 0.000 0.627 244 A CB -1.415 17.582 19.000 -0.004 0.000 0.818 244 A HN 0.635 nan 8.150 nan 0.000 0.445 245 T N 0.043 114.598 114.554 0.002 0.000 2.708 245 T HA -0.151 4.199 4.350 0.000 0.000 0.266 245 T C 1.944 176.649 174.700 0.008 0.000 1.037 245 T CA 1.864 63.966 62.100 0.004 0.000 1.146 245 T CB -0.224 68.646 68.868 0.003 0.000 0.865 245 T HN 0.575 nan 8.240 nan 0.000 0.435 246 K N 0.684 121.089 120.400 0.009 0.000 2.057 246 K HA 0.066 4.387 4.320 0.000 0.000 0.207 246 K C 2.272 178.886 176.600 0.024 0.000 1.049 246 K CA 0.950 57.246 56.287 0.015 0.000 0.931 246 K CB -0.339 32.169 32.500 0.013 0.000 0.714 246 K HN 0.264 nan 8.250 nan 0.000 0.440 247 L N 0.503 121.737 121.223 0.018 0.000 2.083 247 L HA -0.183 4.157 4.340 0.000 0.000 0.209 247 L C 2.571 179.453 176.870 0.020 0.000 1.083 247 L CA 1.069 55.920 54.840 0.018 0.000 0.752 247 L CB -0.545 41.514 42.059 0.001 0.000 0.899 247 L HN 0.225 nan 8.230 nan 0.000 0.433 248 A N -0.455 122.373 122.820 0.013 0.000 1.898 248 A HA -0.171 4.149 4.320 0.000 0.000 0.216 248 A C 2.365 179.965 177.584 0.025 0.000 1.181 248 A CA 2.178 54.223 52.037 0.013 0.000 0.620 248 A CB -0.846 18.158 19.000 0.005 0.000 0.819 248 A HN 0.360 nan 8.150 nan 0.000 0.442 249 T N -0.357 114.214 114.554 0.027 0.000 2.746 249 T HA -0.201 4.150 4.350 0.000 0.000 0.267 249 T C 2.083 176.817 174.700 0.057 0.000 1.039 249 T CA 1.629 63.748 62.100 0.032 0.000 1.142 249 T CB -0.283 68.599 68.868 0.023 0.000 0.866 249 T HN 0.661 nan 8.240 nan 0.000 0.444 250 Q N 0.724 120.571 119.800 0.078 0.000 2.096 250 Q HA -0.142 4.198 4.340 0.000 0.000 0.204 250 Q C 2.453 178.588 176.000 0.224 0.000 0.982 250 Q CA 1.595 57.489 55.803 0.151 0.000 0.850 250 Q CB -0.319 28.519 28.738 0.168 0.000 0.901 250 Q HN 0.545 nan 8.270 nan 0.000 0.422 251 A N 0.845 123.743 122.820 0.129 0.000 1.877 251 A HA -0.130 4.190 4.320 0.000 0.000 0.216 251 A C 2.338 179.982 177.584 0.101 0.000 1.186 251 A CA 1.782 53.877 52.037 0.096 0.000 0.620 251 A CB -1.155 17.856 19.000 0.019 0.000 0.822 251 A HN 0.583 nan 8.150 nan 0.000 0.443 252 A N -0.075 122.783 122.820 0.063 0.000 1.940 252 A HA -0.217 4.103 4.320 0.000 0.000 0.219 252 A C 1.756 179.369 177.584 0.048 0.000 1.176 252 A CA 2.041 54.102 52.037 0.040 0.000 0.631 252 A CB -0.601 18.413 19.000 0.024 0.000 0.814 252 A HN 0.491 nan 8.150 nan 0.000 0.446 253 D N -1.496 118.945 120.400 0.067 0.000 2.097 253 D HA -0.118 4.522 4.640 0.000 0.000 0.197 253 D C 1.681 177.989 176.300 0.012 0.000 0.984 253 D CA 1.255 55.273 54.000 0.030 0.000 0.826 253 D CB -0.472 40.336 40.800 0.012 0.000 0.973 253 D HN 0.595 nan 8.370 nan 0.000 0.460 254 Y N 1.291 121.595 120.300 0.006 0.000 2.165 254 Y HA -0.193 4.358 4.550 0.000 0.000 0.286 254 Y C 2.476 178.335 175.900 -0.068 0.000 1.155 254 Y CA 1.448 59.544 58.100 -0.007 0.000 1.164 254 Y CB -0.050 38.408 38.460 -0.003 0.000 0.978 254 Y HN -0.105 nan 8.280 nan 0.000 0.513 255 K N 0.638 121.085 120.400 0.078 0.000 2.057 255 K HA -0.213 4.107 4.320 0.000 0.000 0.207 255 K C 1.969 178.530 176.600 -0.066 0.000 1.049 255 K CA 1.609 57.878 56.287 -0.029 0.000 0.931 255 K CB -0.110 32.373 32.500 -0.028 0.000 0.714 255 K HN 0.189 nan 8.250 nan 0.000 0.440 256 K N 0.181 120.559 120.400 -0.036 0.000 2.074 256 K HA -0.142 4.178 4.320 0.000 0.000 0.209 256 K C 2.008 178.552 176.600 -0.094 0.000 1.048 256 K CA 1.721 57.980 56.287 -0.046 0.000 0.926 256 K CB -0.075 32.423 32.500 -0.003 0.000 0.713 256 K HN 0.014 nan 8.250 nan 0.000 0.444 257 V N 0.634 120.492 119.914 -0.095 0.000 2.307 257 V HA -0.193 3.927 4.120 0.000 0.000 0.245 257 V C 2.211 178.139 176.094 -0.275 0.000 1.045 257 V CA 1.407 63.598 62.300 -0.182 0.000 1.024 257 V CB -0.221 31.544 31.823 -0.097 0.000 0.651 257 V HN 0.083 nan 8.190 nan 0.000 0.449 258 V N -0.419 119.355 119.914 -0.233 0.000 2.427 258 V HA -0.288 3.832 4.120 0.000 0.000 0.248 258 V C 2.439 178.323 176.094 -0.350 0.000 1.051 258 V CA 1.831 63.912 62.300 -0.365 0.000 1.048 258 V CB -0.729 30.764 31.823 -0.550 0.000 0.666 258 V HN 0.570 nan 8.190 nan 0.000 0.456 259 Q N -0.150 119.495 119.800 -0.260 0.000 2.084 259 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 259 Q C 2.469 178.350 176.000 -0.198 0.000 0.978 259 Q CA 1.746 57.431 55.803 -0.198 0.000 0.844 259 Q CB -0.412 28.244 28.738 -0.137 0.000 0.898 259 Q HN 0.679 nan 8.270 nan 0.000 0.426 260 A N 0.449 123.120 122.820 -0.249 0.000 1.883 260 A HA -0.257 4.063 4.320 0.000 0.000 0.217 260 A C 2.337 179.738 177.584 -0.304 0.000 1.186 260 A CA 1.568 53.427 52.037 -0.297 0.000 0.624 260 A CB -1.319 17.391 19.000 -0.484 0.000 0.822 260 A HN 0.602 nan 8.150 nan 0.000 0.444 261 c N -0.762 117.635 118.600 -0.338 0.000 2.432 261 c HA -0.122 4.448 4.570 0.000 0.000 0.277 261 c C 2.734 176.749 174.090 -0.126 0.000 1.249 261 c CA 1.655 57.845 56.329 -0.231 0.000 1.725 261 c CB -1.101 41.293 42.510 -0.195 0.000 2.028 261 c HN 0.592 nan 8.230 nan 0.000 0.477 262 M N 0.212 119.735 119.600 -0.129 0.000 2.202 262 M HA -0.157 4.324 4.480 0.000 0.000 0.262 262 M C 1.989 178.258 176.300 -0.051 0.000 1.063 262 M CA 1.618 56.880 55.300 -0.064 0.000 1.097 262 M CB -1.434 31.116 32.600 -0.083 0.000 1.382 262 M HN 0.578 nan 8.290 nan 0.000 0.413 263 Q N -0.489 119.265 119.800 -0.078 0.000 2.444 263 Q HA 0.069 4.409 4.340 0.000 0.000 0.206 263 Q C -0.270 175.704 176.000 -0.044 0.000 0.948 263 Q CA 0.124 55.892 55.803 -0.058 0.000 0.946 263 Q CB 0.439 29.136 28.738 -0.069 0.000 1.027 263 Q HN 0.216 nan 8.270 nan 0.000 0.513 264 V N 1.055 120.940 119.914 -0.047 0.000 2.407 264 V HA 0.042 4.163 4.120 0.000 0.000 0.291 264 V C 1.150 177.244 176.094 -0.000 0.000 1.018 264 V CA -0.201 62.084 62.300 -0.025 0.000 0.842 264 V CB 1.427 33.224 31.823 -0.044 0.000 0.996 264 V HN 0.316 nan 8.190 nan 0.000 0.426 265 T N 1.849 116.411 114.554 0.015 0.000 2.833 265 T HA -0.147 4.204 4.350 0.000 0.000 0.269 265 T C 1.343 176.066 174.700 0.039 0.000 1.054 265 T CA 1.097 63.212 62.100 0.026 0.000 1.135 265 T CB -0.128 68.755 68.868 0.026 0.000 0.869 265 T HN 0.576 nan 8.240 nan 0.000 0.466 266 R N -0.061 120.467 120.500 0.046 0.000 2.356 266 R HA 0.308 4.648 4.340 0.000 0.000 0.234 266 R C 0.368 176.711 176.300 0.071 0.000 0.929 266 R CA -0.313 55.826 56.100 0.064 0.000 1.084 266 R CB -0.409 29.937 30.300 0.078 0.000 1.105 266 R HN 0.384 nan 8.270 nan 0.000 0.515 267 c N 2.238 120.867 118.600 0.048 0.000 2.442 267 c HA 0.120 4.691 4.570 0.000 0.000 0.362 267 c C 1.655 175.788 174.090 0.072 0.000 1.242 267 c CA -0.620 55.735 56.329 0.043 0.000 1.741 267 c CB 0.319 42.817 42.510 -0.020 0.000 2.378 267 c HN 0.476 nan 8.230 nan 0.000 0.549 268 Q N 3.602 123.459 119.800 0.095 0.000 2.230 268 Q HA 0.220 4.561 4.340 0.000 0.000 0.202 268 Q C 1.172 177.250 176.000 0.129 0.000 0.963 268 Q CA 1.268 57.135 55.803 0.107 0.000 0.866 268 Q CB -0.011 28.797 28.738 0.118 0.000 0.931 268 Q HN 1.119 nan 8.270 nan 0.000 0.452 269 G N -1.280 107.603 108.800 0.139 0.000 2.350 269 G HA2 0.203 4.163 3.960 0.000 0.000 0.276 269 G HA3 0.203 4.163 3.960 0.000 0.000 0.276 269 G C -1.776 173.241 174.900 0.195 0.000 1.313 269 G CA -0.518 44.717 45.100 0.225 0.000 0.903 269 G HN -0.065 nan 8.290 nan 0.000 0.490 270 V N 0.310 120.417 119.914 0.321 0.000 2.638 270 V HA 0.745 4.865 4.120 0.000 0.000 0.306 270 V C -0.247 175.983 176.094 0.227 0.000 1.052 270 V CA -0.500 61.967 62.300 0.278 0.000 0.885 270 V CB 1.877 33.934 31.823 0.389 0.000 0.999 270 V HN 0.926 nan 8.190 nan 0.000 0.424 271 T N 4.052 118.648 114.554 0.070 0.000 2.792 271 T HA 0.570 4.920 4.350 0.000 0.000 0.280 271 T C -0.289 174.450 174.700 0.066 0.000 0.990 271 T CA -0.425 61.652 62.100 -0.038 0.000 0.960 271 T CB 1.585 70.378 68.868 -0.123 0.000 0.939 271 T HN 0.680 nan 8.240 nan 0.000 0.439 272 V N 0.969 120.918 119.914 0.058 0.000 2.617 272 V HA 0.500 4.621 4.120 0.000 0.000 0.298 272 V C 0.107 176.369 176.094 0.280 0.000 1.048 272 V CA -1.133 61.323 62.300 0.260 0.000 0.964 272 V CB 1.429 33.498 31.823 0.411 0.000 1.004 272 V HN 1.010 nan 8.190 nan 0.000 0.466 273 W N 4.935 126.327 121.300 0.153 0.000 1.496 273 W HA 0.555 5.215 4.660 0.000 0.000 0.422 273 W C 0.538 177.206 176.519 0.249 0.000 0.638 273 W CA 0.646 58.085 57.345 0.156 0.000 2.105 273 W CB 0.032 29.650 29.460 0.263 0.000 1.639 273 W HN 1.274 nan 8.180 nan 0.000 0.304 274 G N 0.936 109.758 108.800 0.036 0.000 2.355 274 G HA2 -0.163 3.797 3.960 0.000 0.000 0.619 274 G HA3 -0.163 3.797 3.960 0.000 0.000 0.619 274 G C -0.254 174.768 174.900 0.204 0.000 1.337 274 G CA -0.611 44.554 45.100 0.108 0.000 0.993 274 G HN 0.182 nan 8.290 nan 0.000 0.599 275 I N -0.570 120.114 120.570 0.190 0.000 2.900 275 I HA 0.244 4.414 4.170 0.000 0.000 0.251 275 I C 1.461 177.776 176.117 0.330 0.000 1.102 275 I CA 1.075 62.474 61.300 0.164 0.000 1.457 275 I CB 0.652 38.495 38.000 -0.262 0.000 1.285 275 I HN 0.592 nan 8.210 nan 0.000 0.459 276 T N -0.388 114.306 114.554 0.235 0.000 2.856 276 T HA 0.152 4.502 4.350 0.000 0.000 0.283 276 T C 0.376 175.114 174.700 0.064 0.000 1.008 276 T CA -0.613 61.546 62.100 0.099 0.000 0.997 276 T CB 1.278 69.967 68.868 -0.298 0.000 0.992 276 T HN 0.045 nan 8.240 nan 0.000 0.454 277 D N 2.605 123.030 120.400 0.042 0.000 2.239 277 D HA -0.128 4.512 4.640 0.000 0.000 0.202 277 D C 1.765 178.015 176.300 -0.082 0.000 0.993 277 D CA 1.133 55.142 54.000 0.016 0.000 0.874 277 D CB 0.102 40.906 40.800 0.007 0.000 0.922 277 D HN 0.661 nan 8.370 nan 0.000 0.464 278 K N -0.567 119.669 120.400 -0.273 0.000 2.113 278 K HA -0.199 4.122 4.320 0.000 0.000 0.208 278 K C 0.866 177.211 176.600 -0.425 0.000 1.047 278 K CA 1.258 57.248 56.287 -0.496 0.000 0.928 278 K CB 0.026 31.967 32.500 -0.933 0.000 0.716 278 K HN 0.220 nan 8.250 nan 0.000 0.446 279 Y N -0.775 119.569 120.300 0.073 0.000 2.500 279 Y HA 0.253 4.803 4.550 0.000 0.000 0.246 279 Y C 0.436 176.427 175.900 0.152 0.000 1.146 279 Y CA -0.666 57.498 58.100 0.106 0.000 1.230 279 Y CB 0.257 38.791 38.460 0.124 0.000 1.214 279 Y HN -0.127 nan 8.280 nan 0.000 0.526 280 S N 2.136 117.995 115.700 0.265 0.000 2.558 280 S HA -0.106 4.364 4.470 0.000 0.000 0.293 280 S C 1.422 176.195 174.600 0.288 0.000 1.292 280 S CA -0.096 58.282 58.200 0.297 0.000 1.063 280 S CB 0.282 63.601 63.200 0.198 0.000 0.831 280 S HN 0.603 nan 8.310 nan 0.000 0.499 281 W N 5.442 126.884 121.300 0.237 0.000 2.421 281 W HA -0.055 4.606 4.660 0.001 0.000 0.270 281 W C 1.101 177.730 176.519 0.185 0.000 1.233 281 W CA 0.897 58.368 57.345 0.210 0.000 1.226 281 W CB -1.690 27.926 29.460 0.261 0.000 1.121 281 W HN 0.488 nan 8.180 nan 0.000 0.579 282 V N 3.237 122.726 119.914 -0.708 0.000 2.233 282 V HA -0.262 3.858 4.120 0.000 0.000 0.247 282 V C -0.046 175.899 176.094 -0.248 0.000 1.050 282 V CA 2.784 64.605 62.300 -0.798 0.000 1.010 282 V CB -2.141 29.348 31.823 -0.556 0.000 0.637 282 V HN -0.042 nan 8.190 nan 0.000 0.444 283 P HA -0.133 nan 4.420 nan 0.000 0.217 283 P C 1.048 178.336 177.300 -0.020 0.000 1.148 283 P CA 1.476 64.559 63.100 -0.029 0.000 0.828 283 P CB -0.079 31.618 31.700 -0.005 0.000 0.783 284 D N -1.454 118.938 120.400 -0.014 0.000 2.224 284 D HA -0.059 4.581 4.640 0.000 0.000 0.205 284 D C 1.841 178.105 176.300 -0.060 0.000 0.965 284 D CA 0.910 54.910 54.000 -0.000 0.000 0.852 284 D CB -0.227 40.609 40.800 0.060 0.000 0.947 284 D HN 0.067 nan 8.370 nan 0.000 0.494 285 V N -0.367 119.453 119.914 -0.157 0.000 2.795 285 V HA 0.028 4.148 4.120 0.000 0.000 0.243 285 V C 0.238 175.975 176.094 -0.595 0.000 1.069 285 V CA 0.613 62.680 62.300 -0.387 0.000 1.089 285 V CB 0.088 31.615 31.823 -0.494 0.000 0.756 285 V HN -0.033 nan 8.190 nan 0.000 0.471 286 F N 2.370 122.250 119.950 -0.116 0.000 2.359 286 F HA 0.462 4.990 4.527 0.000 0.000 0.369 286 F C -2.337 173.419 175.800 -0.073 0.000 1.084 286 F CA -3.187 54.756 58.000 -0.095 0.000 1.096 286 F CB 0.626 39.541 39.000 -0.142 0.000 1.335 286 F HN -0.017 nan 8.300 nan 0.000 0.457 287 P HA 0.064 nan 4.420 nan 0.000 0.260 287 P C 0.895 178.228 177.300 0.054 0.000 1.185 287 P CA 1.024 64.152 63.100 0.047 0.000 0.763 287 P CB 0.817 32.536 31.700 0.031 0.000 0.776 288 G N 2.252 111.072 108.800 0.034 0.000 2.179 288 G HA2 -0.215 3.745 3.960 0.000 0.000 0.260 288 G HA3 -0.215 3.745 3.960 0.000 0.000 0.260 288 G C -0.056 174.853 174.900 0.016 0.000 0.977 288 G CA -0.101 45.013 45.100 0.022 0.000 0.641 288 G HN 0.587 nan 8.290 nan 0.000 0.533 289 E N -0.521 119.694 120.200 0.024 0.000 2.222 289 E HA 0.681 5.031 4.350 0.000 0.000 0.267 289 E C 0.635 177.221 176.600 -0.022 0.000 0.963 289 E CA -0.235 56.159 56.400 -0.011 0.000 0.837 289 E CB 1.981 31.656 29.700 -0.041 0.000 1.183 289 E HN 0.924 nan 8.360 nan 0.000 0.403 290 G N -0.132 108.644 108.800 -0.039 0.000 2.455 290 G HA2 0.296 4.256 3.960 0.000 0.000 0.223 290 G HA3 0.296 4.256 3.960 0.000 0.000 0.223 290 G C -0.798 174.104 174.900 0.002 0.000 1.226 290 G CA 0.123 45.206 45.100 -0.029 0.000 0.948 290 G HN 0.917 nan 8.290 nan 0.000 0.478 291 A N -1.341 121.491 122.820 0.020 0.000 2.665 291 A HA 0.156 4.476 4.320 0.000 0.000 0.301 291 A C 1.704 179.341 177.584 0.089 0.000 1.509 291 A CA 2.236 54.300 52.037 0.045 0.000 0.789 291 A CB -1.537 17.481 19.000 0.030 0.000 1.024 291 A HN 2.560 nan 8.150 nan 0.000 0.460 292 A N -1.204 121.687 122.820 0.120 0.000 2.195 292 A HA 0.556 4.876 4.320 0.000 0.000 0.210 292 A C 0.959 178.741 177.584 0.329 0.000 1.165 292 A CA 0.955 53.107 52.037 0.191 0.000 0.806 292 A CB 0.096 19.190 19.000 0.156 0.000 0.847 292 A HN 0.741 nan 8.150 nan 0.000 0.482 293 L N -2.055 119.341 121.223 0.289 0.000 2.492 293 L HA 0.317 4.658 4.340 0.000 0.000 0.263 293 L C 1.472 178.456 176.870 0.190 0.000 1.062 293 L CA -0.712 54.337 54.840 0.348 0.000 0.817 293 L CB 1.171 43.447 42.059 0.361 0.000 1.441 293 L HN -0.046 nan 8.230 nan 0.000 0.493 294 V N -1.295 118.731 119.914 0.186 0.000 2.788 294 V HA -0.040 4.080 4.120 0.000 0.000 0.251 294 V C 0.160 176.132 176.094 -0.203 0.000 1.068 294 V CA 0.793 63.008 62.300 -0.143 0.000 1.090 294 V CB -0.203 31.496 31.823 -0.207 0.000 0.710 294 V HN 0.432 nan 8.190 nan 0.000 0.467 295 W N 1.287 122.646 121.300 0.098 0.000 2.551 295 W HA 0.387 5.047 4.660 0.000 0.000 0.330 295 W C -0.191 176.319 176.519 -0.016 0.000 1.063 295 W CA -0.979 56.398 57.345 0.055 0.000 1.222 295 W CB 1.373 30.892 29.460 0.100 0.000 1.349 295 W HN 0.270 nan 8.180 nan 0.000 0.536 296 D N 0.347 120.834 120.400 0.145 0.000 2.398 296 D HA 0.228 4.868 4.640 0.000 0.000 0.264 296 D C 1.062 177.311 176.300 -0.084 0.000 1.263 296 D CA -0.370 53.648 54.000 0.030 0.000 1.037 296 D CB 0.143 40.947 40.800 0.008 0.000 1.101 296 D HN 0.266 nan 8.370 nan 0.000 0.551 297 A N -0.841 121.904 122.820 -0.125 0.000 2.209 297 A HA 0.018 4.338 4.320 0.000 0.000 0.212 297 A C 1.625 179.046 177.584 -0.271 0.000 1.158 297 A CA 0.670 52.560 52.037 -0.243 0.000 0.742 297 A CB -0.485 18.418 19.000 -0.162 0.000 0.790 297 A HN 0.382 nan 8.150 nan 0.000 0.472 298 S N -1.790 113.833 115.700 -0.129 0.000 2.568 298 S HA 0.318 4.788 4.470 0.000 0.000 0.232 298 S C -0.374 174.328 174.600 0.170 0.000 0.975 298 S CA -0.447 57.757 58.200 0.007 0.000 0.949 298 S CB -0.424 62.804 63.200 0.046 0.000 0.829 298 S HN 0.556 nan 8.310 nan 0.000 0.479 299 Y N -0.320 120.045 120.300 0.108 0.000 4.177 299 Y HA -0.303 4.247 4.550 0.000 0.000 0.227 299 Y C 0.669 176.753 175.900 0.306 0.000 1.154 299 Y CA 0.177 58.388 58.100 0.185 0.000 1.887 299 Y CB -2.418 36.074 38.460 0.054 0.000 1.594 299 Y HN 0.397 nan 8.280 nan 0.000 0.668 300 A N 0.698 123.697 122.820 0.297 0.000 2.328 300 A HA 0.509 4.830 4.320 0.000 0.000 0.284 300 A C 0.450 178.077 177.584 0.073 0.000 1.160 300 A CA -0.825 51.321 52.037 0.181 0.000 0.818 300 A CB 0.394 19.434 19.000 0.067 0.000 1.087 300 A HN 0.297 nan 8.150 nan 0.000 0.504 301 K N 2.198 122.515 120.400 -0.137 0.000 2.491 301 K HA 0.047 4.367 4.320 0.000 0.000 0.279 301 K C -0.044 176.373 176.600 -0.306 0.000 1.026 301 K CA 0.725 56.694 56.287 -0.529 0.000 1.070 301 K CB 0.398 32.476 32.500 -0.703 0.000 0.887 301 K HN 0.634 nan 8.250 nan 0.000 0.481 302 K N 3.315 123.533 120.400 -0.304 0.000 2.148 302 K HA 0.138 4.458 4.320 0.000 0.000 0.239 302 K C -1.744 174.761 176.600 -0.159 0.000 1.018 302 K CA -1.856 54.326 56.287 -0.175 0.000 0.923 302 K CB 0.448 32.869 32.500 -0.131 0.000 1.117 302 K HN 0.177 nan 8.250 nan 0.000 0.477 303 P HA -0.191 nan 4.420 nan 0.000 0.221 303 P C 0.633 177.877 177.300 -0.094 0.000 1.145 303 P CA 1.109 64.163 63.100 -0.076 0.000 0.795 303 P CB 0.076 31.750 31.700 -0.044 0.000 0.775 304 A N -1.247 121.479 122.820 -0.157 0.000 1.986 304 A HA -0.267 4.053 4.320 0.000 0.000 0.220 304 A C 2.187 179.587 177.584 -0.306 0.000 1.171 304 A CA 1.531 53.395 52.037 -0.288 0.000 0.640 304 A CB -1.847 16.772 19.000 -0.634 0.000 0.811 304 A HN 0.176 nan 8.150 nan 0.000 0.451 305 Y N 0.551 120.598 120.300 -0.421 0.000 2.070 305 Y HA -0.183 4.367 4.550 0.000 0.000 0.280 305 Y C 2.707 178.444 175.900 -0.272 0.000 1.148 305 Y CA 1.707 59.552 58.100 -0.425 0.000 1.125 305 Y CB -0.645 37.502 38.460 -0.522 0.000 0.975 305 Y HN 0.307 nan 8.280 nan 0.000 0.492 306 A N 0.204 123.062 122.820 0.064 0.000 1.972 306 A HA -0.117 4.203 4.320 0.000 0.000 0.219 306 A C 2.377 179.915 177.584 -0.076 0.000 1.169 306 A CA 1.837 53.883 52.037 0.015 0.000 0.635 306 A CB -1.446 17.566 19.000 0.020 0.000 0.810 306 A HN 0.627 nan 8.150 nan 0.000 0.446 307 A N -0.606 122.159 122.820 -0.093 0.000 1.898 307 A HA 0.033 4.353 4.320 0.000 0.000 0.216 307 A C 2.217 179.724 177.584 -0.130 0.000 1.181 307 A CA 1.680 53.669 52.037 -0.081 0.000 0.620 307 A CB -0.856 18.122 19.000 -0.036 0.000 0.819 307 A HN 0.364 nan 8.150 nan 0.000 0.442 308 V N -0.448 119.346 119.914 -0.200 0.000 2.295 308 V HA -0.302 3.818 4.120 0.000 0.000 0.246 308 V C 2.572 178.525 176.094 -0.234 0.000 1.049 308 V CA 2.395 64.535 62.300 -0.268 0.000 1.024 308 V CB -0.710 30.895 31.823 -0.363 0.000 0.648 308 V HN 0.684 nan 8.190 nan 0.000 0.447 309 M N 0.533 119.978 119.600 -0.259 0.000 2.073 309 M HA -0.250 4.230 4.480 0.000 0.000 0.258 309 M C 2.010 178.271 176.300 -0.066 0.000 1.070 309 M CA 2.087 57.289 55.300 -0.162 0.000 1.103 309 M CB -0.570 31.929 32.600 -0.169 0.000 1.321 309 M HN 0.381 nan 8.290 nan 0.000 0.405 310 E N -0.459 119.692 120.200 -0.080 0.000 2.077 310 E HA -0.169 4.181 4.350 0.000 0.000 0.193 310 E C 1.982 178.540 176.600 -0.070 0.000 0.989 310 E CA 1.309 57.675 56.400 -0.058 0.000 0.800 310 E CB -0.376 29.291 29.700 -0.055 0.000 0.746 310 E HN 0.684 nan 8.360 nan 0.000 0.452 311 A N 0.453 123.193 122.820 -0.133 0.000 1.969 311 A HA -0.139 4.181 4.320 0.000 0.000 0.218 311 A C 1.782 179.242 177.584 -0.206 0.000 1.169 311 A CA 0.971 52.889 52.037 -0.199 0.000 0.635 311 A CB -0.543 18.278 19.000 -0.298 0.000 0.810 311 A HN 0.166 nan 8.150 nan 0.000 0.445 312 F N 0.117 119.996 119.950 -0.119 0.000 2.325 312 F HA 0.067 4.594 4.527 0.000 0.000 0.299 312 F C 2.432 178.184 175.800 -0.080 0.000 1.090 312 F CA 0.860 58.796 58.000 -0.107 0.000 1.392 312 F CB -0.485 38.424 39.000 -0.152 0.000 1.053 312 F HN 0.284 nan 8.300 nan 0.000 0.521 313 G N -0.980 107.876 108.800 0.094 0.000 2.838 313 G HA2 0.321 4.281 3.960 0.000 0.000 0.210 313 G HA3 0.321 4.281 3.960 0.000 0.000 0.210 313 G C 0.809 175.721 174.900 0.019 0.000 1.153 313 G CA 0.529 45.655 45.100 0.044 0.000 0.778 313 G HN 0.390 nan 8.290 nan 0.000 0.539 314 A N 0.000 122.822 122.820 0.004 0.000 2.254 314 A HA 0.000 4.320 4.320 0.000 0.000 0.244 314 A CA 0.000 52.031 52.037 -0.011 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