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 1exp_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATTLKEAADG AGRDFGFALD PNRLSEAQYK AIADSEFNLV VAENAMKWDA DATA SEQUENCE TEPSQNSFSF GAGDRVASYA ADTGKELYGH TLVWHSQLPD WAKNLNGSAF DATA SEQUENCE ESAMVNHVTK VADHFEGKVA SWDVVNEAFA DGGGRRQDSA FQQKLGNGYI DATA SEQUENCE ETAFRAARAA DPTAKLcIND YNVEGINAKS NSLYDLVKDF KARGVPLDcV DATA SEQUENCE GFQSHLIVGQ VPGDFRQNLQ RFADLGVDVR ITELDIRMRT PSDATKLATQ DATA SEQUENCE AADYKKVVQA cMQVTRcQGV TVWGITDKYS WVPDVFPGEG AALVWDASYA DATA SEQUENCE KKPAYAAVME AF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.585 177.584 0.002 0.000 1.274 1 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 1 A CB 0.000 18.973 19.000 -0.044 0.000 0.831 2 T N -0.037 114.524 114.554 0.013 0.000 3.058 2 T HA 0.429 4.779 4.350 0.000 0.000 0.278 2 T C 0.283 175.036 174.700 0.090 0.000 0.974 2 T CA 1.466 63.592 62.100 0.044 0.000 0.893 2 T CB -0.335 68.549 68.868 0.027 0.000 1.138 2 T HN 1.816 nan 8.240 nan 0.000 0.529 3 T N -1.023 113.567 114.554 0.059 0.000 2.896 3 T HA 0.559 4.909 4.350 0.000 0.000 0.297 3 T C 1.061 175.737 174.700 -0.040 0.000 1.108 3 T CA -0.806 61.348 62.100 0.090 0.000 1.004 3 T CB 1.233 70.125 68.868 0.041 0.000 1.159 3 T HN -0.019 nan 8.240 nan 0.000 0.499 4 L N 0.639 121.793 121.223 -0.115 0.000 2.141 4 L HA 0.034 4.374 4.340 0.000 0.000 0.209 4 L C 2.877 179.561 176.870 -0.310 0.000 1.094 4 L CA 1.224 55.847 54.840 -0.362 0.000 0.763 4 L CB -0.480 41.238 42.059 -0.569 0.000 0.908 4 L HN 0.824 nan 8.230 nan 0.000 0.437 5 K N 0.861 121.182 120.400 -0.132 0.000 2.032 5 K HA -0.231 4.090 4.320 0.000 0.000 0.209 5 K C 1.887 178.412 176.600 -0.125 0.000 1.048 5 K CA 1.743 57.989 56.287 -0.069 0.000 0.927 5 K CB 0.012 32.508 32.500 -0.007 0.000 0.712 5 K HN 0.347 nan 8.250 nan 0.000 0.441 6 E N -0.174 119.960 120.200 -0.109 0.000 2.106 6 E HA -0.167 4.183 4.350 0.000 0.000 0.192 6 E C 1.996 178.507 176.600 -0.148 0.000 0.984 6 E CA 0.922 57.263 56.400 -0.099 0.000 0.806 6 E CB -0.090 29.576 29.700 -0.058 0.000 0.750 6 E HN 0.460 nan 8.360 nan 0.000 0.458 7 A N 1.598 124.295 122.820 -0.206 0.000 1.877 7 A HA -0.098 4.222 4.320 0.000 0.000 0.216 7 A C 2.407 179.729 177.584 -0.436 0.000 1.186 7 A CA 1.697 53.595 52.037 -0.232 0.000 0.620 7 A CB -0.660 18.226 19.000 -0.191 0.000 0.822 7 A HN 0.288 nan 8.150 nan 0.000 0.443 8 A N -0.217 122.124 122.820 -0.798 0.000 1.930 8 A HA -0.158 4.162 4.320 0.000 0.000 0.217 8 A C 1.781 179.140 177.584 -0.376 0.000 1.175 8 A CA 1.852 53.298 52.037 -0.985 0.000 0.627 8 A CB -0.583 17.854 19.000 -0.939 0.000 0.815 8 A HN 0.459 nan 8.150 nan 0.000 0.443 9 D N -0.127 120.134 120.400 -0.233 0.000 2.092 9 D HA -0.116 4.524 4.640 0.000 0.000 0.193 9 D C 2.098 178.346 176.300 -0.086 0.000 0.994 9 D CA 1.686 55.619 54.000 -0.111 0.000 0.828 9 D CB -0.766 39.991 40.800 -0.073 0.000 0.963 9 D HN 0.423 nan 8.370 nan 0.000 0.450 10 G N 0.397 109.141 108.800 -0.093 0.000 2.448 10 G HA2 -0.129 3.831 3.960 0.000 0.000 0.219 10 G HA3 -0.129 3.831 3.960 0.000 0.000 0.219 10 G C 1.508 176.387 174.900 -0.035 0.000 1.127 10 G CA 0.912 45.981 45.100 -0.053 0.000 0.766 10 G HN 0.387 nan 8.290 nan 0.000 0.552 11 A N -0.187 122.602 122.820 -0.052 0.000 2.235 11 A HA 0.449 4.769 4.320 0.000 0.000 0.208 11 A C 2.039 179.635 177.584 0.020 0.000 1.172 11 A CA 1.283 53.328 52.037 0.013 0.000 0.786 11 A CB -0.496 18.560 19.000 0.094 0.000 0.804 11 A HN 1.559 nan 8.150 nan 0.000 0.479 12 G N -0.704 108.090 108.800 -0.009 0.000 2.160 12 G HA2 -0.237 3.723 3.960 0.000 0.000 0.251 12 G HA3 -0.237 3.723 3.960 0.000 0.000 0.251 12 G C 0.153 175.072 174.900 0.031 0.000 1.008 12 G CA 0.469 45.576 45.100 0.012 0.000 0.724 12 G HN 0.592 nan 8.290 nan 0.000 0.514 13 R N -0.398 120.111 120.500 0.014 0.000 2.912 13 R HA 0.570 4.910 4.340 0.000 0.000 0.262 13 R C -1.102 175.227 176.300 0.048 0.000 1.057 13 R CA -0.979 55.160 56.100 0.066 0.000 0.981 13 R CB 0.879 31.285 30.300 0.177 0.000 1.201 13 R HN 0.118 nan 8.270 nan 0.000 0.484 14 D N 0.733 121.210 120.400 0.128 0.000 2.210 14 D HA 0.341 4.981 4.640 0.000 0.000 0.249 14 D C -0.949 175.532 176.300 0.303 0.000 1.062 14 D CA 0.084 54.181 54.000 0.161 0.000 0.891 14 D CB 0.996 41.877 40.800 0.135 0.000 1.186 14 D HN 0.167 nan 8.370 nan 0.000 0.432 15 F N 1.257 121.283 119.950 0.127 0.000 2.745 15 F HA 0.502 5.029 4.527 0.000 0.000 0.343 15 F C -0.154 175.886 175.800 0.399 0.000 1.196 15 F CA -0.584 57.568 58.000 0.252 0.000 1.021 15 F CB 1.261 40.332 39.000 0.119 0.000 1.297 15 F HN 0.297 nan 8.300 nan 0.000 0.486 16 G N 3.749 112.517 108.800 -0.052 0.000 2.788 16 G HA2 0.698 4.658 3.960 0.000 0.000 0.293 16 G HA3 0.698 4.658 3.960 0.000 0.000 0.293 16 G C -1.876 172.918 174.900 -0.177 0.000 1.305 16 G CA -0.741 44.359 45.100 0.000 0.000 1.005 16 G HN 0.625 nan 8.290 nan 0.000 0.496 17 F N -1.788 117.803 119.950 -0.598 0.000 2.626 17 F HA 0.825 5.352 4.527 0.000 0.000 0.311 17 F C -0.206 175.288 175.800 -0.510 0.000 1.088 17 F CA -2.140 55.433 58.000 -0.713 0.000 0.949 17 F CB 1.471 39.619 39.000 -1.421 0.000 1.322 17 F HN 0.720 nan 8.300 nan 0.000 0.461 18 A N 3.166 125.606 122.820 -0.632 0.000 2.350 18 A HA 0.567 4.887 4.320 0.000 0.000 0.293 18 A C -1.026 176.153 177.584 -0.674 0.000 1.231 18 A CA -0.430 51.065 52.037 -0.905 0.000 0.883 18 A CB -0.070 17.955 19.000 -1.626 0.000 1.133 18 A HN 0.891 nan 8.150 nan 0.000 0.533 19 L N 2.704 123.486 121.223 -0.734 0.000 2.292 19 L HA 0.493 4.833 4.340 0.000 0.000 0.284 19 L C -0.486 176.262 176.870 -0.203 0.000 1.065 19 L CA -0.161 54.433 54.840 -0.410 0.000 0.806 19 L CB 1.340 43.066 42.059 -0.554 0.000 1.175 19 L HN 0.621 nan 8.230 nan 0.000 0.431 20 D N 6.867 127.228 120.400 -0.066 0.000 2.392 20 D HA 0.337 4.977 4.640 0.000 0.000 0.228 20 D C -1.837 174.370 176.300 -0.154 0.000 1.074 20 D CA -2.252 51.669 54.000 -0.132 0.000 0.838 20 D CB 1.812 42.494 40.800 -0.196 0.000 1.067 20 D HN 0.376 nan 8.370 nan 0.000 0.511 21 P HA -0.164 nan 4.420 nan 0.000 0.217 21 P C 0.520 177.741 177.300 -0.131 0.000 1.148 21 P CA 0.963 64.002 63.100 -0.102 0.000 0.828 21 P CB 0.348 32.023 31.700 -0.040 0.000 0.783 22 N N -0.593 118.013 118.700 -0.157 0.000 2.519 22 N HA -0.089 4.651 4.740 0.000 0.000 0.186 22 N C 1.637 176.984 175.510 -0.271 0.000 1.062 22 N CA 0.555 53.502 53.050 -0.173 0.000 0.910 22 N CB -0.229 38.166 38.487 -0.153 0.000 0.958 22 N HN 0.040 nan 8.380 nan 0.000 0.445 23 R N 0.178 120.414 120.500 -0.442 0.000 2.276 23 R HA 0.175 4.515 4.340 0.000 0.000 0.196 23 R C 1.485 177.504 176.300 -0.467 0.000 0.961 23 R CA 0.122 55.796 56.100 -0.710 0.000 1.024 23 R CB -0.483 28.829 30.300 -1.646 0.000 0.940 23 R HN 0.341 nan 8.270 nan 0.000 0.480 24 L N 1.535 122.627 121.223 -0.219 0.000 2.447 24 L HA -0.128 4.212 4.340 0.000 0.000 0.225 24 L C 1.743 178.609 176.870 -0.007 0.000 1.148 24 L CA 1.371 56.199 54.840 -0.021 0.000 0.808 24 L CB -0.435 41.615 42.059 -0.014 0.000 0.928 24 L HN 0.147 nan 8.230 nan 0.000 0.448 25 S N -2.119 113.546 115.700 -0.057 0.000 2.593 25 S HA -0.008 4.462 4.470 0.000 0.000 0.217 25 S C 0.608 175.195 174.600 -0.022 0.000 0.966 25 S CA -0.286 57.896 58.200 -0.029 0.000 0.914 25 S CB -0.119 63.059 63.200 -0.037 0.000 0.776 25 S HN 0.410 nan 8.310 nan 0.000 0.523 26 E N 0.689 120.875 120.200 -0.024 0.000 2.092 26 E HA 0.623 4.973 4.350 0.000 0.000 0.271 26 E C 0.945 177.550 176.600 0.008 0.000 0.919 26 E CA -0.277 56.127 56.400 0.005 0.000 0.760 26 E CB 1.154 30.876 29.700 0.037 0.000 1.106 26 E HN 0.276 nan 8.360 nan 0.000 0.408 27 A N 3.996 126.804 122.820 -0.020 0.000 1.917 27 A HA -0.286 4.035 4.320 0.000 0.000 0.219 27 A C 1.987 179.506 177.584 -0.108 0.000 1.182 27 A CA 1.847 53.859 52.037 -0.041 0.000 0.633 27 A CB -0.330 18.648 19.000 -0.038 0.000 0.819 27 A HN 0.651 nan 8.150 nan 0.000 0.448 28 Q N -1.739 117.930 119.800 -0.219 0.000 2.119 28 Q HA -0.150 4.190 4.340 0.000 0.000 0.201 28 Q C 1.785 177.495 176.000 -0.483 0.000 0.972 28 Q CA 2.008 57.546 55.803 -0.441 0.000 0.847 28 Q CB -0.592 27.688 28.738 -0.763 0.000 0.903 28 Q HN 0.748 nan 8.270 nan 0.000 0.433 29 Y N 0.734 120.759 120.300 -0.458 0.000 2.114 29 Y HA -0.212 4.338 4.550 0.000 0.000 0.284 29 Y C 2.189 177.975 175.900 -0.190 0.000 1.143 29 Y CA 2.326 60.294 58.100 -0.221 0.000 1.135 29 Y CB -0.144 38.316 38.460 0.001 0.000 0.980 29 Y HN 0.120 nan 8.280 nan 0.000 0.499 30 K N 0.161 120.621 120.400 0.100 0.000 2.097 30 K HA -0.176 4.144 4.320 0.000 0.000 0.206 30 K C 2.187 178.758 176.600 -0.048 0.000 1.049 30 K CA 1.198 57.513 56.287 0.046 0.000 0.933 30 K CB -0.414 32.144 32.500 0.096 0.000 0.717 30 K HN 0.390 nan 8.250 nan 0.000 0.442 31 A N 1.272 124.034 122.820 -0.097 0.000 1.908 31 A HA -0.155 4.165 4.320 0.000 0.000 0.218 31 A C 2.088 179.580 177.584 -0.153 0.000 1.181 31 A CA 1.666 53.641 52.037 -0.103 0.000 0.627 31 A CB -0.565 18.363 19.000 -0.120 0.000 0.818 31 A HN 0.365 nan 8.150 nan 0.000 0.445 32 I N -0.492 119.909 120.570 -0.282 0.000 2.202 32 I HA -0.223 3.947 4.170 0.000 0.000 0.242 32 I C 2.997 178.921 176.117 -0.321 0.000 1.091 32 I CA 0.928 61.994 61.300 -0.390 0.000 1.368 32 I CB -0.392 37.169 38.000 -0.733 0.000 1.058 32 I HN 0.347 nan 8.210 nan 0.000 0.410 33 A N 0.679 123.242 122.820 -0.429 0.000 1.917 33 A HA -0.275 4.045 4.320 0.000 0.000 0.219 33 A C 1.928 179.536 177.584 0.041 0.000 1.182 33 A CA 2.343 54.108 52.037 -0.454 0.000 0.633 33 A CB -0.674 18.011 19.000 -0.526 0.000 0.819 33 A HN 0.358 nan 8.150 nan 0.000 0.448 34 D N -0.235 120.216 120.400 0.085 0.000 2.117 34 D HA -0.064 4.577 4.640 0.000 0.000 0.198 34 D C 2.312 178.656 176.300 0.074 0.000 0.982 34 D CA 1.727 55.808 54.000 0.134 0.000 0.828 34 D CB -0.255 40.597 40.800 0.087 0.000 0.967 34 D HN 0.474 nan 8.370 nan 0.000 0.464 35 S N 0.250 115.957 115.700 0.012 0.000 2.439 35 S HA 0.015 4.485 4.470 0.000 0.000 0.224 35 S C 1.455 176.041 174.600 -0.024 0.000 1.029 35 S CA 0.428 58.626 58.200 -0.003 0.000 0.946 35 S CB 0.215 63.406 63.200 -0.016 0.000 0.797 35 S HN 0.217 nan 8.310 nan 0.000 0.504 36 E N 0.153 120.282 120.200 -0.118 0.000 2.476 36 E HA 0.287 4.638 4.350 0.000 0.000 0.199 36 E C -0.679 175.636 176.600 -0.474 0.000 1.021 36 E CA 0.216 56.431 56.400 -0.307 0.000 0.907 36 E CB 0.272 29.707 29.700 -0.442 0.000 0.974 36 E HN 0.450 nan 8.360 nan 0.000 0.489 37 F N 1.092 121.134 119.950 0.153 0.000 2.593 37 F HA 0.234 4.762 4.527 0.000 0.000 0.320 37 F C 1.020 176.928 175.800 0.180 0.000 1.060 37 F CA -1.138 56.994 58.000 0.220 0.000 0.940 37 F CB 0.986 40.110 39.000 0.207 0.000 1.268 37 F HN -0.223 nan 8.300 nan 0.000 0.475 38 N N 0.739 119.658 118.700 0.365 0.000 2.170 38 N HA 0.271 5.012 4.740 0.000 0.000 0.222 38 N C -0.951 174.676 175.510 0.194 0.000 1.218 38 N CA 0.047 53.228 53.050 0.218 0.000 0.889 38 N CB 0.907 39.472 38.487 0.130 0.000 1.083 38 N HN 0.619 nan 8.380 nan 0.000 0.520 39 L N -0.859 120.506 121.223 0.237 0.000 2.465 39 L HA 0.801 5.141 4.340 0.000 0.000 0.257 39 L C -1.759 175.148 176.870 0.062 0.000 0.988 39 L CA -1.059 53.857 54.840 0.126 0.000 0.827 39 L CB 2.244 44.356 42.059 0.089 0.000 1.397 39 L HN -0.156 nan 8.230 nan 0.000 0.410 40 V N 3.887 123.765 119.914 -0.059 0.000 2.888 40 V HA 0.802 4.922 4.120 0.000 0.000 0.309 40 V C -1.770 174.164 176.094 -0.266 0.000 1.114 40 V CA -0.249 61.861 62.300 -0.316 0.000 0.940 40 V CB 2.341 34.037 31.823 -0.213 0.000 1.021 40 V HN 0.694 nan 8.190 nan 0.000 0.426 41 V N 5.700 125.374 119.914 -0.399 0.000 3.007 41 V HA 0.954 5.074 4.120 0.000 0.000 0.311 41 V C 0.040 175.961 176.094 -0.288 0.000 1.120 41 V CA 0.045 62.224 62.300 -0.202 0.000 0.980 41 V CB 2.159 33.958 31.823 -0.040 0.000 1.033 41 V HN 1.686 nan 8.190 nan 0.000 0.429 42 A N 3.325 126.056 122.820 -0.148 0.000 2.362 42 A HA 0.413 4.733 4.320 0.000 0.000 0.276 42 A C 0.917 178.451 177.584 -0.084 0.000 1.153 42 A CA 0.463 52.422 52.037 -0.129 0.000 0.813 42 A CB 0.479 19.458 19.000 -0.036 0.000 1.081 42 A HN 1.109 nan 8.150 nan 0.000 0.507 43 E N 2.232 122.296 120.200 -0.228 0.000 2.051 43 E HA -0.186 4.164 4.350 0.000 0.000 0.192 43 E C 0.743 177.435 176.600 0.153 0.000 0.991 43 E CA 1.824 58.085 56.400 -0.232 0.000 0.799 43 E CB 0.039 29.543 29.700 -0.325 0.000 0.748 43 E HN 0.803 nan 8.360 nan 0.000 0.449 44 N N -1.481 117.291 118.700 0.120 0.000 2.218 44 N HA 0.114 4.854 4.740 0.000 0.000 0.224 44 N C 1.215 176.831 175.510 0.176 0.000 1.248 44 N CA 0.626 53.791 53.050 0.192 0.000 0.875 44 N CB 0.510 39.087 38.487 0.150 0.000 1.165 44 N HN 0.099 nan 8.380 nan 0.000 0.485 45 A N 0.868 123.763 122.820 0.124 0.000 2.076 45 A HA -0.008 4.312 4.320 0.000 0.000 0.220 45 A C 1.830 179.532 177.584 0.197 0.000 1.160 45 A CA 1.177 53.296 52.037 0.137 0.000 0.653 45 A CB -0.313 18.743 19.000 0.094 0.000 0.801 45 A HN 0.184 nan 8.150 nan 0.000 0.455 46 M N -1.186 118.541 119.600 0.212 0.000 2.346 46 M HA 0.144 4.624 4.480 0.000 0.000 0.280 46 M C 0.039 176.542 176.300 0.338 0.000 1.075 46 M CA -0.009 55.459 55.300 0.280 0.000 0.989 46 M CB 0.514 33.226 32.600 0.188 0.000 1.447 46 M HN 0.142 nan 8.290 nan 0.000 0.511 47 K N -0.085 120.498 120.400 0.306 0.000 2.118 47 K HA -0.009 4.311 4.320 0.000 0.000 0.240 47 K C 0.699 177.532 176.600 0.389 0.000 1.035 47 K CA -0.489 55.999 56.287 0.335 0.000 0.899 47 K CB 0.749 33.455 32.500 0.344 0.000 1.085 47 K HN 0.171 nan 8.250 nan 0.000 0.498 48 W N 2.917 124.306 121.300 0.147 0.000 2.358 48 W HA -0.198 4.462 4.660 0.000 0.000 0.303 48 W C 1.333 177.882 176.519 0.050 0.000 1.208 48 W CA 2.353 59.712 57.345 0.023 0.000 1.274 48 W CB -0.447 28.852 29.460 -0.269 0.000 1.138 48 W HN 0.807 nan 8.180 nan 0.000 0.515 49 D N 0.022 120.621 120.400 0.331 0.000 2.178 49 D HA -0.151 4.489 4.640 0.000 0.000 0.201 49 D C 1.831 178.238 176.300 0.178 0.000 0.980 49 D CA 1.693 55.818 54.000 0.207 0.000 0.842 49 D CB -1.084 39.762 40.800 0.077 0.000 0.948 49 D HN 0.119 nan 8.370 nan 0.000 0.472 50 A N 0.149 123.079 122.820 0.182 0.000 2.178 50 A HA 0.102 4.422 4.320 0.000 0.000 0.211 50 A C 2.111 179.753 177.584 0.096 0.000 1.157 50 A CA 1.300 53.418 52.037 0.134 0.000 0.780 50 A CB -0.321 18.768 19.000 0.148 0.000 0.828 50 A HN 0.422 nan 8.150 nan 0.000 0.476 51 T N -3.862 110.760 114.554 0.114 0.000 3.000 51 T HA 0.221 4.571 4.350 0.000 0.000 0.248 51 T C 0.620 175.177 174.700 -0.238 0.000 1.034 51 T CA 0.642 62.716 62.100 -0.043 0.000 1.060 51 T CB 0.104 69.037 68.868 0.108 0.000 0.983 51 T HN 0.348 nan 8.240 nan 0.000 0.482 52 E N 2.185 122.329 120.200 -0.092 0.000 3.935 52 E HA 0.240 4.590 4.350 0.000 0.000 0.226 52 E C -2.055 174.640 176.600 0.158 0.000 1.220 52 E CA -1.982 54.242 56.400 -0.294 0.000 1.226 52 E CB 1.331 30.774 29.700 -0.428 0.000 1.237 52 E HN 0.135 nan 8.360 nan 0.000 0.417 53 P HA -0.110 nan 4.420 nan 0.000 0.223 53 P C 0.259 177.685 177.300 0.210 0.000 1.144 53 P CA 0.786 63.986 63.100 0.167 0.000 0.783 53 P CB 0.432 32.155 31.700 0.040 0.000 0.771 54 S N -1.573 114.101 115.700 -0.043 0.000 2.537 54 S HA 0.212 4.682 4.470 0.000 0.000 0.270 54 S C -1.060 172.949 174.600 -0.986 0.000 1.142 54 S CA -0.712 57.219 58.200 -0.449 0.000 0.870 54 S CB 1.372 64.403 63.200 -0.281 0.000 1.112 54 S HN -0.043 nan 8.310 nan 0.000 0.466 55 Q N 2.185 120.914 119.800 -1.785 0.000 2.269 55 Q HA 0.081 4.421 4.340 0.000 0.000 0.300 55 Q C 0.275 175.830 176.000 -0.742 0.000 1.070 55 Q CA 1.431 56.241 55.803 -1.655 0.000 0.957 55 Q CB -0.254 27.694 28.738 -1.316 0.000 1.131 55 Q HN 0.845 nan 8.270 nan 0.000 0.377 56 N N 1.140 119.506 118.700 -0.557 0.000 2.815 56 N HA -0.198 4.543 4.740 0.000 0.000 0.247 56 N C -1.326 174.087 175.510 -0.160 0.000 1.030 56 N CA 0.985 53.922 53.050 -0.188 0.000 0.881 56 N CB -0.567 37.877 38.487 -0.070 0.000 1.134 56 N HN 0.343 nan 8.380 nan 0.000 0.582 57 S N 0.704 116.157 115.700 -0.412 0.000 2.528 57 S HA 0.399 4.869 4.470 0.000 0.000 0.303 57 S C -0.422 173.937 174.600 -0.401 0.000 1.123 57 S CA -0.559 57.490 58.200 -0.252 0.000 1.138 57 S CB 0.176 63.246 63.200 -0.216 0.000 0.984 57 S HN 0.176 nan 8.310 nan 0.000 0.474 58 F N 1.899 121.693 119.950 -0.261 0.000 2.399 58 F HA 0.440 4.967 4.527 0.000 0.000 0.342 58 F C 1.140 176.651 175.800 -0.482 0.000 1.106 58 F CA -0.571 57.136 58.000 -0.489 0.000 1.196 58 F CB 1.072 39.654 39.000 -0.697 0.000 1.163 58 F HN 0.377 nan 8.300 nan 0.000 0.547 59 S N 3.541 118.978 115.700 -0.439 0.000 2.653 59 S HA 0.407 4.878 4.470 0.000 0.000 0.272 59 S C -0.204 174.233 174.600 -0.271 0.000 1.221 59 S CA -0.517 57.536 58.200 -0.246 0.000 1.149 59 S CB -0.392 62.734 63.200 -0.124 0.000 1.029 59 S HN 0.457 nan 8.310 nan 0.000 0.481 60 F N 2.719 122.669 119.950 0.001 0.000 2.693 60 F HA 0.317 4.844 4.527 0.000 0.000 0.303 60 F C 2.132 178.006 175.800 0.123 0.000 1.097 60 F CA -0.050 57.959 58.000 0.015 0.000 1.330 60 F CB -0.262 38.533 39.000 -0.342 0.000 1.067 60 F HN 0.683 nan 8.300 nan 0.000 0.565 61 G N 0.719 109.651 108.800 0.221 0.000 2.545 61 G HA2 -0.313 3.647 3.960 0.000 0.000 0.217 61 G HA3 -0.313 3.647 3.960 0.000 0.000 0.217 61 G C 1.992 177.007 174.900 0.192 0.000 1.218 61 G CA 1.096 46.305 45.100 0.182 0.000 0.787 61 G HN 0.396 nan 8.290 nan 0.000 0.571 62 A N 0.655 123.574 122.820 0.166 0.000 1.940 62 A HA 0.130 4.450 4.320 0.000 0.000 0.219 62 A C 2.711 180.410 177.584 0.191 0.000 1.176 62 A CA 2.251 54.374 52.037 0.143 0.000 0.631 62 A CB -1.099 17.967 19.000 0.110 0.000 0.814 62 A HN 0.649 nan 8.150 nan 0.000 0.446 63 G N -0.274 108.710 108.800 0.306 0.000 2.421 63 G HA2 -0.231 3.729 3.960 0.000 0.000 0.216 63 G HA3 -0.231 3.729 3.960 0.000 0.000 0.216 63 G C 1.169 176.327 174.900 0.430 0.000 1.171 63 G CA 1.154 46.492 45.100 0.398 0.000 0.775 63 G HN 0.452 nan 8.290 nan 0.000 0.543 64 D N 0.285 120.974 120.400 0.482 0.000 2.144 64 D HA -0.091 4.549 4.640 0.000 0.000 0.199 64 D C 2.505 178.943 176.300 0.229 0.000 0.984 64 D CA 0.821 55.043 54.000 0.372 0.000 0.834 64 D CB -0.163 40.812 40.800 0.292 0.000 0.955 64 D HN 0.169 nan 8.370 nan 0.000 0.465 65 R N 0.889 121.501 120.500 0.188 0.000 2.091 65 R HA -0.107 4.233 4.340 0.000 0.000 0.238 65 R C 2.033 178.419 176.300 0.144 0.000 1.136 65 R CA 1.032 57.216 56.100 0.141 0.000 0.959 65 R CB -0.694 29.669 30.300 0.105 0.000 0.856 65 R HN 0.051 nan 8.270 nan 0.000 0.437 66 V N 0.452 120.437 119.914 0.118 0.000 2.379 66 V HA -0.104 4.016 4.120 0.000 0.000 0.245 66 V C 2.318 178.474 176.094 0.104 0.000 1.044 66 V CA 1.735 64.084 62.300 0.081 0.000 1.036 66 V CB -0.806 31.008 31.823 -0.016 0.000 0.664 66 V HN 0.528 nan 8.190 nan 0.000 0.453 67 A N -0.486 122.395 122.820 0.102 0.000 1.969 67 A HA -0.173 4.147 4.320 0.000 0.000 0.218 67 A C 2.476 180.113 177.584 0.089 0.000 1.169 67 A CA 2.105 54.193 52.037 0.085 0.000 0.635 67 A CB -0.530 18.581 19.000 0.185 0.000 0.810 67 A HN 0.495 nan 8.150 nan 0.000 0.445 68 S N -1.763 114.007 115.700 0.116 0.000 2.371 68 S HA -0.118 4.352 4.470 0.000 0.000 0.224 68 S C 1.803 176.451 174.600 0.079 0.000 1.029 68 S CA 1.231 59.482 58.200 0.085 0.000 0.978 68 S CB -0.557 62.701 63.200 0.097 0.000 0.833 68 S HN 0.703 nan 8.310 nan 0.000 0.466 69 Y N 2.662 122.983 120.300 0.035 0.000 2.114 69 Y HA -0.258 4.292 4.550 0.000 0.000 0.282 69 Y C 2.379 178.301 175.900 0.037 0.000 1.165 69 Y CA 1.253 59.377 58.100 0.041 0.000 1.148 69 Y CB -0.808 37.682 38.460 0.051 0.000 0.972 69 Y HN 0.214 nan 8.280 nan 0.000 0.504 70 A N 0.560 123.374 122.820 -0.011 0.000 1.858 70 A HA -0.151 4.169 4.320 0.000 0.000 0.216 70 A C 2.466 179.978 177.584 -0.120 0.000 1.190 70 A CA 2.256 54.250 52.037 -0.072 0.000 0.617 70 A CB -1.647 17.358 19.000 0.009 0.000 0.827 70 A HN 0.648 nan 8.150 nan 0.000 0.443 71 A N -0.064 122.714 122.820 -0.070 0.000 1.908 71 A HA -0.199 4.121 4.320 0.000 0.000 0.218 71 A C 1.730 179.262 177.584 -0.087 0.000 1.181 71 A CA 1.951 53.952 52.037 -0.060 0.000 0.627 71 A CB -0.626 18.355 19.000 -0.031 0.000 0.818 71 A HN 0.485 nan 8.150 nan 0.000 0.445 72 D N -0.533 119.797 120.400 -0.118 0.000 2.178 72 D HA -0.083 4.557 4.640 0.000 0.000 0.202 72 D C 1.834 178.034 176.300 -0.166 0.000 0.974 72 D CA 1.881 55.807 54.000 -0.124 0.000 0.841 72 D CB -0.387 40.349 40.800 -0.105 0.000 0.953 72 D HN 0.635 nan 8.370 nan 0.000 0.478 73 T N -3.722 110.668 114.554 -0.273 0.000 3.105 73 T HA 0.404 4.754 4.350 0.000 0.000 0.253 73 T C 1.503 176.127 174.700 -0.126 0.000 1.047 73 T CA 0.334 62.291 62.100 -0.237 0.000 0.944 73 T CB 0.642 69.257 68.868 -0.422 0.000 1.016 73 T HN 0.158 nan 8.240 nan 0.000 0.544 74 G N 1.664 110.404 108.800 -0.100 0.000 2.160 74 G HA2 -0.253 3.707 3.960 0.000 0.000 0.251 74 G HA3 -0.253 3.707 3.960 0.000 0.000 0.251 74 G C -0.137 174.751 174.900 -0.020 0.000 1.008 74 G CA 0.093 45.164 45.100 -0.048 0.000 0.724 74 G HN 0.651 nan 8.290 nan 0.000 0.514 75 K N 0.189 120.575 120.400 -0.024 0.000 2.098 75 K HA 0.474 4.794 4.320 0.000 0.000 0.261 75 K C 0.507 177.121 176.600 0.024 0.000 0.987 75 K CA -0.642 55.666 56.287 0.035 0.000 0.916 75 K CB 1.458 34.013 32.500 0.093 0.000 1.039 75 K HN 0.358 nan 8.250 nan 0.000 0.455 76 E N 1.869 122.095 120.200 0.043 0.000 2.390 76 E HA 0.080 4.431 4.350 0.000 0.000 0.261 76 E C -1.246 175.364 176.600 0.015 0.000 1.076 76 E CA -0.521 55.896 56.400 0.029 0.000 0.905 76 E CB 0.654 30.386 29.700 0.052 0.000 0.984 76 E HN 0.226 nan 8.360 nan 0.000 0.427 77 L N 5.052 126.262 121.223 -0.021 0.000 2.333 77 L HA 0.353 4.693 4.340 0.000 0.000 0.280 77 L C -1.802 175.011 176.870 -0.094 0.000 1.004 77 L CA -0.631 54.165 54.840 -0.072 0.000 0.820 77 L CB 1.168 43.150 42.059 -0.129 0.000 1.247 77 L HN 0.536 nan 8.230 nan 0.000 0.416 78 Y N 3.494 123.663 120.300 -0.218 0.000 2.341 78 Y HA 0.719 5.269 4.550 0.000 0.000 0.337 78 Y C 0.482 176.176 175.900 -0.344 0.000 1.014 78 Y CA -0.395 57.568 58.100 -0.229 0.000 1.111 78 Y CB 1.859 40.250 38.460 -0.116 0.000 1.194 78 Y HN 0.746 nan 8.280 nan 0.000 0.462 79 G N 3.474 111.747 108.800 -0.878 0.000 2.338 79 G HA2 0.397 4.357 3.960 0.000 0.000 0.298 79 G HA3 0.397 4.357 3.960 0.000 0.000 0.298 79 G C -1.967 172.868 174.900 -0.108 0.000 1.140 79 G CA -0.259 44.269 45.100 -0.954 0.000 0.860 79 G HN 0.809 nan 8.290 nan 0.000 0.470 80 H N 0.119 119.231 119.070 0.069 0.000 3.096 80 H HA 0.618 5.174 4.556 0.000 0.000 0.335 80 H C -0.906 174.609 175.328 0.313 0.000 0.990 80 H CA -0.293 55.908 56.048 0.255 0.000 1.393 80 H CB 2.124 32.040 29.762 0.258 0.000 1.742 80 H HN 0.660 nan 8.280 nan 0.000 0.501 81 T N 4.891 119.467 114.554 0.036 0.000 2.932 81 T HA 0.253 4.603 4.350 0.000 0.000 0.318 81 T C 0.601 175.354 174.700 0.088 0.000 1.265 81 T CA -0.665 61.428 62.100 -0.012 0.000 1.036 81 T CB 1.064 69.626 68.868 -0.509 0.000 1.209 81 T HN 0.541 nan 8.240 nan 0.000 0.484 82 L N 2.715 123.923 121.223 -0.025 0.000 2.007 82 L HA 0.254 4.595 4.340 0.000 0.000 0.205 82 L C 0.573 177.493 176.870 0.084 0.000 1.073 82 L CA 0.809 55.602 54.840 -0.079 0.000 0.744 82 L CB -0.098 41.739 42.059 -0.369 0.000 0.898 82 L HN 0.389 nan 8.230 nan 0.000 0.435 83 V N -1.179 118.733 119.914 -0.003 0.000 2.448 83 V HA 0.351 4.471 4.120 0.000 0.000 0.295 83 V C -1.301 174.821 176.094 0.047 0.000 1.025 83 V CA -0.535 61.708 62.300 -0.096 0.000 0.859 83 V CB 1.825 33.451 31.823 -0.329 0.000 0.988 83 V HN 0.296 nan 8.190 nan 0.000 0.431 84 W N 5.699 126.914 121.300 -0.142 0.000 3.800 84 W HA 0.410 5.070 4.660 0.000 0.000 0.299 84 W C 0.878 177.466 176.519 0.115 0.000 1.231 84 W CA -1.055 56.288 57.345 -0.004 0.000 1.232 84 W CB 1.081 30.515 29.460 -0.043 0.000 1.291 84 W HN 0.811 nan 8.180 nan 0.000 0.514 85 H N 1.345 120.479 119.070 0.106 0.000 2.456 85 H HA 0.074 4.630 4.556 0.000 0.000 0.296 85 H C 0.240 175.262 175.328 -0.509 0.000 1.079 85 H CA 1.453 57.438 56.048 -0.104 0.000 1.322 85 H CB -0.381 29.366 29.762 -0.026 0.000 1.388 85 H HN 0.103 nan 8.280 nan 0.000 0.538 86 S N -0.328 114.320 115.700 -1.754 0.000 2.652 86 S HA 0.398 4.869 4.470 0.000 0.000 0.270 86 S C 0.876 174.801 174.600 -1.126 0.000 1.243 86 S CA 0.243 57.569 58.200 -1.456 0.000 0.999 86 S CB 1.222 63.380 63.200 -1.736 0.000 0.973 86 S HN 0.811 nan 8.310 nan 0.000 0.544 87 Q N -1.428 117.955 119.800 -0.695 0.000 2.468 87 Q HA -0.188 4.152 4.340 0.000 0.000 0.289 87 Q C -0.452 175.335 176.000 -0.355 0.000 1.299 87 Q CA 1.172 56.736 55.803 -0.398 0.000 0.838 87 Q CB -2.497 26.089 28.738 -0.254 0.000 1.195 87 Q HN 0.677 nan 8.270 nan 0.000 0.456 88 L N 1.218 122.157 121.223 -0.474 0.000 2.265 88 L HA 0.682 5.022 4.340 0.000 0.000 0.289 88 L C -2.011 174.507 176.870 -0.587 0.000 1.033 88 L CA -2.078 52.367 54.840 -0.658 0.000 0.814 88 L CB 1.734 43.364 42.059 -0.715 0.000 1.203 88 L HN 0.287 nan 8.230 nan 0.000 0.423 89 P HA 0.067 nan 4.420 nan 0.000 0.269 89 P C -0.220 176.745 177.300 -0.557 0.000 1.209 89 P CA -0.020 62.809 63.100 -0.451 0.000 0.776 89 P CB 0.829 32.366 31.700 -0.271 0.000 0.876 90 D N 1.499 121.725 120.400 -0.290 0.000 2.203 90 D HA -0.184 4.456 4.640 0.000 0.000 0.199 90 D C 1.812 178.011 176.300 -0.169 0.000 0.997 90 D CA 1.449 55.323 54.000 -0.211 0.000 0.863 90 D CB -0.454 40.292 40.800 -0.090 0.000 0.928 90 D HN 0.622 nan 8.370 nan 0.000 0.458 91 W N 0.918 122.177 121.300 -0.068 0.000 2.363 91 W HA -0.069 4.591 4.660 0.000 0.000 0.296 91 W C 1.890 178.392 176.519 -0.028 0.000 1.212 91 W CA 0.934 58.257 57.345 -0.036 0.000 1.260 91 W CB -0.923 28.529 29.460 -0.014 0.000 1.131 91 W HN -0.024 nan 8.180 nan 0.000 0.530 92 A N 1.836 124.106 122.820 -0.917 0.000 1.872 92 A HA -0.143 4.177 4.320 0.000 0.000 0.214 92 A C 2.144 179.540 177.584 -0.313 0.000 1.187 92 A CA 1.780 53.324 52.037 -0.823 0.000 0.614 92 A CB -0.824 17.317 19.000 -1.431 0.000 0.826 92 A HN 0.283 nan 8.150 nan 0.000 0.442 93 K N -0.047 120.111 120.400 -0.403 0.000 2.211 93 K HA -0.140 4.180 4.320 0.000 0.000 0.204 93 K C 1.257 177.733 176.600 -0.207 0.000 1.047 93 K CA 1.606 57.705 56.287 -0.315 0.000 0.935 93 K CB -0.308 32.001 32.500 -0.318 0.000 0.728 93 K HN 0.627 nan 8.250 nan 0.000 0.452 94 N N 0.027 118.659 118.700 -0.113 0.000 2.412 94 N HA -0.014 4.726 4.740 0.000 0.000 0.184 94 N C -0.367 175.144 175.510 0.002 0.000 1.101 94 N CA -0.340 52.680 53.050 -0.050 0.000 0.881 94 N CB 0.230 38.719 38.487 0.003 0.000 0.969 94 N HN -0.068 nan 8.380 nan 0.000 0.459 95 L N 1.267 122.534 121.223 0.074 0.000 2.436 95 L HA 0.200 4.540 4.340 0.000 0.000 0.265 95 L C 0.139 177.057 176.870 0.081 0.000 1.168 95 L CA 0.347 55.290 54.840 0.172 0.000 0.815 95 L CB 0.522 42.790 42.059 0.347 0.000 1.109 95 L HN 0.087 nan 8.230 nan 0.000 0.462 96 N N 0.667 119.418 118.700 0.085 0.000 2.242 96 N HA 0.540 5.280 4.740 0.000 0.000 0.292 96 N C 0.071 175.624 175.510 0.071 0.000 1.125 96 N CA 0.313 53.362 53.050 -0.002 0.000 0.783 96 N CB 2.366 40.828 38.487 -0.043 0.000 1.558 96 N HN 0.749 nan 8.380 nan 0.000 0.472 97 G N 1.102 109.923 108.800 0.035 0.000 2.574 97 G HA2 -0.375 3.585 3.960 0.000 0.000 0.282 97 G HA3 -0.375 3.585 3.960 0.000 0.000 0.282 97 G C 1.060 176.053 174.900 0.155 0.000 1.257 97 G CA 0.739 45.885 45.100 0.078 0.000 0.956 97 G HN 0.664 nan 8.290 nan 0.000 0.560 98 S N 0.056 115.828 115.700 0.120 0.000 2.392 98 S HA -0.058 4.413 4.470 0.000 0.000 0.232 98 S C 2.726 177.412 174.600 0.142 0.000 1.041 98 S CA 2.820 61.095 58.200 0.124 0.000 1.026 98 S CB -0.904 62.349 63.200 0.088 0.000 0.845 98 S HN 2.035 nan 8.310 nan 0.000 0.465 99 A N 1.589 124.494 122.820 0.142 0.000 1.883 99 A HA -0.033 4.287 4.320 0.000 0.000 0.217 99 A C 1.948 179.653 177.584 0.201 0.000 1.186 99 A CA 1.658 53.785 52.037 0.151 0.000 0.624 99 A CB -1.117 17.966 19.000 0.138 0.000 0.822 99 A HN 0.518 nan 8.150 nan 0.000 0.444 100 F N 0.702 120.697 119.950 0.074 0.000 2.134 100 F HA -0.171 4.356 4.527 0.000 0.000 0.299 100 F C 2.227 178.105 175.800 0.131 0.000 1.097 100 F CA 2.210 60.250 58.000 0.067 0.000 1.264 100 F CB -0.268 38.712 39.000 -0.033 0.000 1.001 100 F HN 0.449 nan 8.300 nan 0.000 0.479 101 E N -0.527 119.814 120.200 0.234 0.000 2.110 101 E HA -0.190 4.160 4.350 0.000 0.000 0.193 101 E C 2.194 178.857 176.600 0.105 0.000 0.988 101 E CA 1.447 57.949 56.400 0.169 0.000 0.804 101 E CB -0.183 29.634 29.700 0.196 0.000 0.745 101 E HN 0.407 nan 8.360 nan 0.000 0.458 102 S N 0.117 115.882 115.700 0.108 0.000 2.383 102 S HA -0.089 4.381 4.470 0.000 0.000 0.227 102 S C 1.968 176.636 174.600 0.114 0.000 1.026 102 S CA 0.813 59.073 58.200 0.099 0.000 0.981 102 S CB -0.120 63.138 63.200 0.096 0.000 0.818 102 S HN 0.479 nan 8.310 nan 0.000 0.472 103 A N 1.567 124.467 122.820 0.133 0.000 1.902 103 A HA -0.060 4.260 4.320 0.000 0.000 0.217 103 A C 2.100 179.828 177.584 0.241 0.000 1.181 103 A CA 1.558 53.738 52.037 0.239 0.000 0.623 103 A CB -0.591 18.614 19.000 0.342 0.000 0.818 103 A HN 0.519 nan 8.150 nan 0.000 0.443 104 M N -0.354 119.331 119.600 0.142 0.000 2.077 104 M HA -0.119 4.362 4.480 0.000 0.000 0.261 104 M C 1.975 178.354 176.300 0.132 0.000 1.070 104 M CA 1.963 57.408 55.300 0.241 0.000 1.125 104 M CB -0.232 32.490 32.600 0.203 0.000 1.339 104 M HN 0.209 nan 8.290 nan 0.000 0.409 105 V N 1.343 121.315 119.914 0.098 0.000 2.332 105 V HA -0.319 3.801 4.120 0.000 0.000 0.248 105 V C 2.300 178.411 176.094 0.028 0.000 1.055 105 V CA 2.261 64.594 62.300 0.055 0.000 1.038 105 V CB -1.285 30.572 31.823 0.056 0.000 0.651 105 V HN 0.650 nan 8.190 nan 0.000 0.450 106 N N -0.388 118.348 118.700 0.061 0.000 2.142 106 N HA -0.249 4.491 4.740 0.000 0.000 0.186 106 N C 1.994 177.529 175.510 0.042 0.000 1.023 106 N CA 1.891 54.973 53.050 0.053 0.000 0.852 106 N CB -0.094 38.461 38.487 0.113 0.000 0.998 106 N HN 0.703 nan 8.380 nan 0.000 0.424 107 H N 0.232 119.273 119.070 -0.049 0.000 2.353 107 H HA -0.007 4.550 4.556 0.000 0.000 0.300 107 H C 2.116 177.319 175.328 -0.208 0.000 1.090 107 H CA 1.788 57.725 56.048 -0.185 0.000 1.327 107 H CB -0.085 29.149 29.762 -0.880 0.000 1.383 107 H HN -0.020 nan 8.280 nan 0.000 0.508 108 V N -0.235 119.606 119.914 -0.121 0.000 2.343 108 V HA -0.260 3.860 4.120 0.000 0.000 0.247 108 V C 2.357 178.315 176.094 -0.227 0.000 1.051 108 V CA 2.240 64.421 62.300 -0.199 0.000 1.036 108 V CB -0.603 31.133 31.823 -0.146 0.000 0.654 108 V HN 0.574 nan 8.190 nan 0.000 0.451 109 T N -0.415 114.045 114.554 -0.158 0.000 2.701 109 T HA -0.139 4.211 4.350 0.000 0.000 0.263 109 T C 2.021 176.608 174.700 -0.189 0.000 1.040 109 T CA 1.136 63.148 62.100 -0.146 0.000 1.147 109 T CB -0.165 68.642 68.868 -0.101 0.000 0.865 109 T HN 0.316 nan 8.240 nan 0.000 0.426 110 K N 0.980 121.223 120.400 -0.261 0.000 2.001 110 K HA 0.040 4.360 4.320 0.000 0.000 0.208 110 K C 2.407 178.858 176.600 -0.248 0.000 1.048 110 K CA 0.774 56.829 56.287 -0.388 0.000 0.932 110 K CB -1.093 30.867 32.500 -0.900 0.000 0.715 110 K HN 0.239 nan 8.250 nan 0.000 0.437 111 V N 1.846 121.652 119.914 -0.180 0.000 2.343 111 V HA -0.220 3.900 4.120 0.000 0.000 0.247 111 V C 2.525 178.686 176.094 0.112 0.000 1.051 111 V CA 1.953 64.299 62.300 0.077 0.000 1.036 111 V CB -0.838 30.978 31.823 -0.012 0.000 0.654 111 V HN 0.297 nan 8.190 nan 0.000 0.451 112 A N 0.156 122.915 122.820 -0.102 0.000 1.898 112 A HA -0.291 4.029 4.320 0.000 0.000 0.216 112 A C 2.048 179.681 177.584 0.082 0.000 1.181 112 A CA 2.135 54.173 52.037 0.002 0.000 0.620 112 A CB -0.709 18.173 19.000 -0.197 0.000 0.819 112 A HN 0.615 nan 8.150 nan 0.000 0.442 113 D N -1.474 118.897 120.400 -0.049 0.000 2.117 113 D HA -0.243 4.397 4.640 0.000 0.000 0.197 113 D C 1.760 177.975 176.300 -0.141 0.000 0.987 113 D CA 1.668 55.619 54.000 -0.083 0.000 0.829 113 D CB -0.252 40.476 40.800 -0.121 0.000 0.961 113 D HN 0.653 nan 8.370 nan 0.000 0.460 114 H N -1.650 117.188 119.070 -0.387 0.000 2.421 114 H HA -0.069 4.487 4.556 0.000 0.000 0.298 114 H C 0.858 175.747 175.328 -0.731 0.000 1.087 114 H CA 1.495 57.104 56.048 -0.732 0.000 1.330 114 H CB -0.137 28.743 29.762 -1.469 0.000 1.388 114 H HN 0.199 nan 8.280 nan 0.000 0.526 115 F N 0.529 120.408 119.950 -0.118 0.000 2.653 115 F HA 0.182 4.709 4.527 0.000 0.000 0.304 115 F C 0.677 176.440 175.800 -0.062 0.000 1.092 115 F CA -0.227 57.711 58.000 -0.103 0.000 1.279 115 F CB -0.103 38.946 39.000 0.083 0.000 1.044 115 F HN 0.151 nan 8.300 nan 0.000 0.564 116 E N 0.565 120.800 120.200 0.059 0.000 2.558 116 E HA 0.225 4.575 4.350 0.000 0.000 0.255 116 E C 1.424 178.024 176.600 -0.000 0.000 0.968 116 E CA 1.024 57.453 56.400 0.048 0.000 0.939 116 E CB 0.148 29.846 29.700 -0.003 0.000 0.921 116 E HN 0.530 nan 8.360 nan 0.000 0.477 117 G N 4.211 113.019 108.800 0.013 0.000 2.179 117 G HA2 -0.335 3.625 3.960 0.000 0.000 0.260 117 G HA3 -0.335 3.625 3.960 0.000 0.000 0.260 117 G C 0.788 175.677 174.900 -0.018 0.000 0.977 117 G CA 0.702 45.796 45.100 -0.010 0.000 0.641 117 G HN 0.615 nan 8.290 nan 0.000 0.533 118 K N -0.828 119.567 120.400 -0.009 0.000 2.286 118 K HA 0.361 4.681 4.320 0.000 0.000 0.203 118 K C 0.950 177.502 176.600 -0.079 0.000 1.078 118 K CA 0.455 56.732 56.287 -0.016 0.000 0.957 118 K CB 0.644 33.170 32.500 0.043 0.000 1.018 118 K HN 0.186 nan 8.250 nan 0.000 0.484 119 V N 2.094 121.927 119.914 -0.135 0.000 2.508 119 V HA 0.059 4.179 4.120 0.000 0.000 0.281 119 V C 0.906 176.845 176.094 -0.257 0.000 1.041 119 V CA 0.161 62.243 62.300 -0.362 0.000 1.016 119 V CB 1.147 32.521 31.823 -0.749 0.000 0.984 119 V HN 0.348 nan 8.190 nan 0.000 0.478 120 A N 4.389 127.079 122.820 -0.217 0.000 1.984 120 A HA 0.287 4.607 4.320 0.000 0.000 0.214 120 A C 0.991 178.504 177.584 -0.118 0.000 1.173 120 A CA 0.476 52.450 52.037 -0.106 0.000 0.673 120 A CB 0.180 19.158 19.000 -0.036 0.000 0.830 120 A HN 0.686 nan 8.150 nan 0.000 0.453 121 S N -2.612 112.926 115.700 -0.270 0.000 2.541 121 S HA 0.546 5.017 4.470 0.000 0.000 0.271 121 S C -1.624 172.597 174.600 -0.631 0.000 1.133 121 S CA -0.516 57.514 58.200 -0.285 0.000 0.876 121 S CB 1.036 64.146 63.200 -0.149 0.000 1.105 121 S HN 0.435 nan 8.310 nan 0.000 0.470 122 W N 0.822 121.890 121.300 -0.387 0.000 2.844 122 W HA 0.428 5.088 4.660 0.000 0.000 0.340 122 W C -0.993 175.353 176.519 -0.288 0.000 1.093 122 W CA -0.527 56.585 57.345 -0.388 0.000 1.212 122 W CB 1.280 30.615 29.460 -0.209 0.000 1.422 122 W HN 0.446 nan 8.180 nan 0.000 0.515 123 D N 2.294 122.796 120.400 0.170 0.000 2.393 123 D HA 0.122 4.762 4.640 0.000 0.000 0.232 123 D C 0.970 177.313 176.300 0.072 0.000 1.192 123 D CA 0.148 54.253 54.000 0.175 0.000 0.882 123 D CB 1.571 42.526 40.800 0.258 0.000 1.038 123 D HN 0.066 nan 8.370 nan 0.000 0.499 124 V N 2.149 122.005 119.914 -0.096 0.000 2.379 124 V HA -0.077 4.044 4.120 0.000 0.000 0.245 124 V C 0.981 176.919 176.094 -0.260 0.000 1.044 124 V CA 0.966 63.037 62.300 -0.380 0.000 1.036 124 V CB 0.140 31.362 31.823 -1.003 0.000 0.664 124 V HN 0.287 nan 8.190 nan 0.000 0.453 125 V N 0.619 120.469 119.914 -0.107 0.000 2.709 125 V HA 0.518 4.638 4.120 0.000 0.000 0.308 125 V C -0.937 175.202 176.094 0.076 0.000 1.062 125 V CA -0.740 61.580 62.300 0.034 0.000 0.901 125 V CB 1.893 33.817 31.823 0.168 0.000 1.003 125 V HN 0.467 nan 8.190 nan 0.000 0.425 126 N N 2.177 120.911 118.700 0.057 0.000 2.295 126 N HA 0.419 5.159 4.740 0.000 0.000 0.293 126 N C -0.375 175.217 175.510 0.136 0.000 1.040 126 N CA -0.418 52.622 53.050 -0.017 0.000 0.840 126 N CB 1.574 39.862 38.487 -0.331 0.000 1.468 126 N HN 0.751 nan 8.380 nan 0.000 0.478 127 E N 1.138 121.428 120.200 0.151 0.000 2.442 127 E HA -0.226 4.124 4.350 0.000 0.000 0.256 127 E C -0.106 176.622 176.600 0.214 0.000 1.095 127 E CA 0.584 57.145 56.400 0.268 0.000 0.747 127 E CB -1.497 28.547 29.700 0.574 0.000 1.310 127 E HN 0.616 nan 8.360 nan 0.000 0.396 128 A N -0.397 122.464 122.820 0.067 0.000 2.123 128 A HA 0.186 4.506 4.320 0.000 0.000 0.214 128 A C 0.495 177.820 177.584 -0.432 0.000 1.152 128 A CA 0.590 52.541 52.037 -0.143 0.000 0.728 128 A CB 0.170 18.973 19.000 -0.329 0.000 0.814 128 A HN 0.209 nan 8.150 nan 0.000 0.464 129 F N -0.801 119.150 119.950 0.002 0.000 2.440 129 F HA 0.638 5.165 4.527 0.000 0.000 0.328 129 F C 0.623 176.381 175.800 -0.069 0.000 1.070 129 F CA -0.693 57.285 58.000 -0.037 0.000 1.011 129 F CB 1.385 40.351 39.000 -0.057 0.000 1.226 129 F HN 0.060 nan 8.300 nan 0.000 0.491 130 A N 1.026 123.941 122.820 0.158 0.000 2.312 130 A HA 0.474 4.794 4.320 0.000 0.000 0.326 130 A C -0.816 176.797 177.584 0.049 0.000 1.172 130 A CA -0.830 51.245 52.037 0.063 0.000 0.821 130 A CB 0.296 19.329 19.000 0.054 0.000 1.166 130 A HN 0.649 nan 8.150 nan 0.000 0.493 131 D N 0.695 121.107 120.400 0.021 0.000 2.455 131 D HA 0.388 5.028 4.640 0.000 0.000 0.241 131 D C 1.333 177.655 176.300 0.035 0.000 1.138 131 D CA 1.989 56.001 54.000 0.020 0.000 0.877 131 D CB 1.014 41.851 40.800 0.061 0.000 1.187 131 D HN 1.098 nan 8.370 nan 0.000 0.451 132 G N 0.765 109.581 108.800 0.027 0.000 2.258 132 G HA2 0.018 3.978 3.960 0.000 0.000 0.233 132 G HA3 0.018 3.978 3.960 0.000 0.000 0.233 132 G C 0.625 175.541 174.900 0.027 0.000 1.006 132 G CA 0.186 45.302 45.100 0.027 0.000 0.620 132 G HN 1.354 nan 8.290 nan 0.000 0.511 133 G N -1.454 107.370 108.800 0.040 0.000 2.459 133 G HA2 0.575 4.535 3.960 0.000 0.000 0.685 133 G HA3 0.575 4.535 3.960 0.000 0.000 0.685 133 G C 0.979 175.939 174.900 0.100 0.000 1.303 133 G CA 0.978 46.109 45.100 0.051 0.000 0.907 133 G HN 2.617 nan 8.290 nan 0.000 0.632 134 G N 0.142 109.032 108.800 0.150 0.000 2.741 134 G HA2 0.242 4.202 3.960 0.000 0.000 0.222 134 G HA3 0.242 4.202 3.960 0.000 0.000 0.222 134 G C -0.009 175.054 174.900 0.272 0.000 1.364 134 G CA 0.273 45.487 45.100 0.190 0.000 0.866 134 G HN 1.349 nan 8.290 nan 0.000 0.555 135 R N 0.156 120.735 120.500 0.133 0.000 2.531 135 R HA 0.366 4.706 4.340 0.000 0.000 0.273 135 R C 1.171 177.466 176.300 -0.010 0.000 1.070 135 R CA -0.648 55.445 56.100 -0.011 0.000 1.112 135 R CB 0.609 30.895 30.300 -0.022 0.000 1.049 135 R HN 0.796 nan 8.270 nan 0.000 0.508 136 R N 1.740 122.201 120.500 -0.066 0.000 2.489 136 R HA -0.037 4.303 4.340 0.000 0.000 0.287 136 R C 0.571 176.833 176.300 -0.063 0.000 1.053 136 R CA 0.503 56.561 56.100 -0.069 0.000 1.036 136 R CB 0.551 30.769 30.300 -0.136 0.000 0.966 136 R HN 0.547 nan 8.270 nan 0.000 0.432 137 Q N 1.523 121.288 119.800 -0.058 0.000 2.339 137 Q HA -0.068 4.273 4.340 0.000 0.000 0.205 137 Q C 0.225 176.175 176.000 -0.083 0.000 0.925 137 Q CA 0.891 56.662 55.803 -0.054 0.000 0.898 137 Q CB 0.420 29.139 28.738 -0.032 0.000 1.013 137 Q HN 0.745 nan 8.270 nan 0.000 0.504 138 D N 0.089 120.424 120.400 -0.108 0.000 2.352 138 D HA -0.020 4.620 4.640 0.000 0.000 0.236 138 D C -0.103 176.108 176.300 -0.148 0.000 1.148 138 D CA 0.022 53.953 54.000 -0.115 0.000 0.844 138 D CB 0.150 40.900 40.800 -0.083 0.000 0.933 138 D HN -0.132 nan 8.370 nan 0.000 0.507 139 S N -0.606 114.999 115.700 -0.160 0.000 2.442 139 S HA 0.546 5.016 4.470 0.000 0.000 0.297 139 S C 1.255 175.747 174.600 -0.181 0.000 1.131 139 S CA -0.225 57.905 58.200 -0.116 0.000 1.092 139 S CB 1.422 64.587 63.200 -0.058 0.000 0.998 139 S HN 0.194 nan 8.310 nan 0.000 0.478 140 A N 4.781 127.428 122.820 -0.288 0.000 2.019 140 A HA 0.065 4.385 4.320 0.000 0.000 0.219 140 A C 1.399 178.586 177.584 -0.662 0.000 1.164 140 A CA 1.311 53.024 52.037 -0.540 0.000 0.644 140 A CB -0.789 17.797 19.000 -0.689 0.000 0.805 140 A HN 0.859 nan 8.150 nan 0.000 0.449 141 F N -0.606 119.158 119.950 -0.311 0.000 2.163 141 F HA -0.114 4.414 4.527 0.000 0.000 0.297 141 F C 2.595 178.089 175.800 -0.510 0.000 1.094 141 F CA 1.641 59.373 58.000 -0.447 0.000 1.290 141 F CB -0.617 37.809 39.000 -0.958 0.000 1.017 141 F HN 0.272 nan 8.300 nan 0.000 0.483 142 Q N 0.592 120.272 119.800 -0.201 0.000 2.046 142 Q HA -0.191 4.149 4.340 0.000 0.000 0.200 142 Q C 2.086 178.065 176.000 -0.035 0.000 0.975 142 Q CA 1.797 57.619 55.803 0.031 0.000 0.836 142 Q CB -0.319 28.465 28.738 0.078 0.000 0.896 142 Q HN 0.460 nan 8.270 nan 0.000 0.428 143 Q N 0.000 119.719 119.800 -0.136 0.000 1.975 143 Q HA -0.188 4.152 4.340 0.000 0.000 0.205 143 Q C 2.142 178.032 176.000 -0.183 0.000 0.990 143 Q CA 1.938 57.647 55.803 -0.157 0.000 0.845 143 Q CB -0.168 28.443 28.738 -0.211 0.000 0.913 143 Q HN 0.296 nan 8.270 nan 0.000 0.420 144 K N -0.210 119.991 120.400 -0.331 0.000 2.148 144 K HA -0.111 4.210 4.320 0.000 0.000 0.204 144 K C 1.502 178.024 176.600 -0.129 0.000 1.050 144 K CA 0.830 56.908 56.287 -0.348 0.000 0.942 144 K CB 0.156 32.176 32.500 -0.801 0.000 0.724 144 K HN 0.057 nan 8.250 nan 0.000 0.446 145 L N -1.020 120.192 121.223 -0.019 0.000 2.638 145 L HA 0.258 4.598 4.340 0.000 0.000 0.232 145 L C 0.897 177.871 176.870 0.174 0.000 1.099 145 L CA 0.735 55.661 54.840 0.145 0.000 0.883 145 L CB 0.031 42.273 42.059 0.305 0.000 1.136 145 L HN 0.347 nan 8.230 nan 0.000 0.492 146 G N 0.238 109.127 108.800 0.149 0.000 2.693 146 G HA2 -0.326 3.635 3.960 0.000 0.000 0.226 146 G HA3 -0.326 3.635 3.960 0.000 0.000 0.226 146 G C 0.684 175.732 174.900 0.245 0.000 1.354 146 G CA 0.101 45.293 45.100 0.153 0.000 0.873 146 G HN 0.155 nan 8.290 nan 0.000 0.562 147 N N 0.771 119.567 118.700 0.160 0.000 2.244 147 N HA -0.066 4.674 4.740 0.000 0.000 0.183 147 N C 2.327 177.885 175.510 0.081 0.000 1.016 147 N CA 1.848 54.968 53.050 0.116 0.000 0.866 147 N CB -0.544 37.989 38.487 0.078 0.000 0.980 147 N HN 1.053 nan 8.380 nan 0.000 0.430 148 G N 0.414 109.289 108.800 0.125 0.000 2.776 148 G HA2 -0.205 3.755 3.960 0.000 0.000 0.209 148 G HA3 -0.205 3.755 3.960 0.000 0.000 0.209 148 G C 1.224 176.203 174.900 0.131 0.000 1.145 148 G CA 0.290 45.456 45.100 0.110 0.000 0.791 148 G HN 0.518 nan 8.290 nan 0.000 0.530 149 Y N 0.338 120.735 120.300 0.161 0.000 2.274 149 Y HA -0.016 4.534 4.550 0.000 0.000 0.290 149 Y C 2.223 178.231 175.900 0.181 0.000 1.145 149 Y CA 0.686 58.895 58.100 0.181 0.000 1.203 149 Y CB -0.379 38.225 38.460 0.240 0.000 0.984 149 Y HN 0.202 nan 8.280 nan 0.000 0.533 150 I N 0.976 121.236 120.570 -0.516 0.000 2.142 150 I HA -0.265 3.905 4.170 0.000 0.000 0.240 150 I C 2.715 179.016 176.117 0.307 0.000 1.078 150 I CA 2.073 63.284 61.300 -0.149 0.000 1.343 150 I CB -0.516 37.377 38.000 -0.179 0.000 1.046 150 I HN 0.362 nan 8.210 nan 0.000 0.405 151 E N 0.640 120.973 120.200 0.221 0.000 2.085 151 E HA -0.220 4.130 4.350 0.000 0.000 0.194 151 E C 2.064 178.704 176.600 0.068 0.000 0.994 151 E CA 1.911 58.315 56.400 0.007 0.000 0.801 151 E CB 0.065 29.667 29.700 -0.163 0.000 0.743 151 E HN 0.421 nan 8.360 nan 0.000 0.453 152 T N 0.559 115.174 114.554 0.103 0.000 2.746 152 T HA -0.137 4.213 4.350 0.000 0.000 0.267 152 T C 1.824 176.582 174.700 0.098 0.000 1.039 152 T CA 1.256 63.417 62.100 0.102 0.000 1.142 152 T CB -0.271 68.683 68.868 0.143 0.000 0.866 152 T HN 0.336 nan 8.240 nan 0.000 0.444 153 A N 0.871 123.764 122.820 0.123 0.000 1.877 153 A HA 0.001 4.321 4.320 0.000 0.000 0.216 153 A C 1.990 179.527 177.584 -0.079 0.000 1.186 153 A CA 1.332 53.373 52.037 0.007 0.000 0.620 153 A CB -1.028 17.953 19.000 -0.032 0.000 0.822 153 A HN 0.456 nan 8.150 nan 0.000 0.443 154 F N -0.106 119.849 119.950 0.007 0.000 2.134 154 F HA -0.127 4.400 4.527 0.000 0.000 0.299 154 F C 2.646 178.427 175.800 -0.032 0.000 1.097 154 F CA 1.767 59.767 58.000 -0.001 0.000 1.264 154 F CB -0.248 38.768 39.000 0.026 0.000 1.001 154 F HN 0.100 nan 8.300 nan 0.000 0.479 155 R N -0.105 120.464 120.500 0.115 0.000 2.081 155 R HA -0.125 4.215 4.340 0.000 0.000 0.235 155 R C 2.412 178.720 176.300 0.014 0.000 1.131 155 R CA 1.227 57.352 56.100 0.042 0.000 0.960 155 R CB -0.821 29.485 30.300 0.010 0.000 0.856 155 R HN 0.291 nan 8.270 nan 0.000 0.436 156 A N 1.179 123.999 122.820 -0.001 0.000 1.930 156 A HA -0.064 4.256 4.320 0.000 0.000 0.217 156 A C 2.347 179.892 177.584 -0.066 0.000 1.175 156 A CA 1.565 53.585 52.037 -0.028 0.000 0.627 156 A CB -0.487 18.499 19.000 -0.024 0.000 0.815 156 A HN 0.389 nan 8.150 nan 0.000 0.443 157 A N -0.108 122.649 122.820 -0.105 0.000 1.898 157 A HA -0.110 4.210 4.320 0.000 0.000 0.216 157 A C 2.167 179.714 177.584 -0.062 0.000 1.181 157 A CA 1.994 53.939 52.037 -0.153 0.000 0.620 157 A CB -0.410 18.431 19.000 -0.266 0.000 0.819 157 A HN 0.445 nan 8.150 nan 0.000 0.442 158 R N 0.412 120.906 120.500 -0.009 0.000 2.120 158 R HA 0.029 4.369 4.340 0.000 0.000 0.234 158 R C 1.953 178.259 176.300 0.010 0.000 1.123 158 R CA 1.840 57.957 56.100 0.027 0.000 0.975 158 R CB -0.855 29.477 30.300 0.053 0.000 0.866 158 R HN 0.370 nan 8.270 nan 0.000 0.446 159 A N -0.102 122.714 122.820 -0.005 0.000 1.968 159 A HA 0.123 4.443 4.320 0.000 0.000 0.217 159 A C 2.247 179.820 177.584 -0.019 0.000 1.169 159 A CA 1.355 53.386 52.037 -0.010 0.000 0.638 159 A CB -0.693 18.299 19.000 -0.013 0.000 0.812 159 A HN 0.445 nan 8.150 nan 0.000 0.446 160 A N -1.539 121.262 122.820 -0.033 0.000 2.072 160 A HA 0.140 4.460 4.320 0.000 0.000 0.216 160 A C 0.728 178.304 177.584 -0.013 0.000 1.156 160 A CA 1.245 53.259 52.037 -0.040 0.000 0.701 160 A CB 0.085 19.042 19.000 -0.072 0.000 0.816 160 A HN 0.340 nan 8.150 nan 0.000 0.458 161 D N -1.910 118.495 120.400 0.009 0.000 2.328 161 D HA 0.324 4.964 4.640 0.000 0.000 0.243 161 D C -2.470 173.860 176.300 0.049 0.000 1.324 161 D CA -1.525 52.502 54.000 0.045 0.000 0.966 161 D CB 1.360 42.225 40.800 0.109 0.000 1.324 161 D HN -0.125 nan 8.370 nan 0.000 0.549 162 P HA -0.099 nan 4.420 nan 0.000 0.218 162 P C 1.074 178.400 177.300 0.044 0.000 1.146 162 P CA 1.514 64.634 63.100 0.033 0.000 0.813 162 P CB 0.417 32.129 31.700 0.020 0.000 0.778 163 T N -5.780 108.804 114.554 0.050 0.000 2.955 163 T HA 0.424 4.774 4.350 0.000 0.000 0.251 163 T C 0.922 175.660 174.700 0.065 0.000 1.002 163 T CA -0.046 62.085 62.100 0.051 0.000 0.970 163 T CB -0.508 68.382 68.868 0.035 0.000 1.091 163 T HN 0.016 nan 8.240 nan 0.000 0.495 164 A N 2.821 125.693 122.820 0.086 0.000 2.531 164 A HA 0.402 4.723 4.320 0.000 0.000 0.236 164 A C 0.333 177.984 177.584 0.111 0.000 1.062 164 A CA -0.216 51.880 52.037 0.098 0.000 0.760 164 A CB 0.129 19.246 19.000 0.196 0.000 0.995 164 A HN 0.267 nan 8.150 nan 0.000 0.501 165 K N 1.915 122.368 120.400 0.089 0.000 2.368 165 K HA 0.265 4.585 4.320 0.000 0.000 0.282 165 K C -0.577 176.117 176.600 0.156 0.000 1.035 165 K CA 0.321 56.679 56.287 0.118 0.000 0.973 165 K CB 0.537 33.104 32.500 0.111 0.000 0.957 165 K HN 0.575 nan 8.250 nan 0.000 0.474 166 L N 3.916 125.267 121.223 0.213 0.000 2.265 166 L HA 0.348 4.688 4.340 0.000 0.000 0.289 166 L C -0.307 176.814 176.870 0.418 0.000 1.033 166 L CA -0.832 54.179 54.840 0.284 0.000 0.814 166 L CB 1.050 43.315 42.059 0.344 0.000 1.203 166 L HN 0.547 nan 8.230 nan 0.000 0.423 167 c N 3.476 122.287 118.600 0.351 0.000 2.562 167 c HA 0.635 5.205 4.570 0.000 0.000 0.332 167 c C 0.135 174.481 174.090 0.427 0.000 1.201 167 c CA -0.975 55.569 56.329 0.359 0.000 1.803 167 c CB 2.003 44.672 42.510 0.265 0.000 2.328 167 c HN 0.739 nan 8.230 nan 0.000 0.500 168 I N 2.218 122.999 120.570 0.351 0.000 2.441 168 I HA 0.528 4.698 4.170 0.000 0.000 0.295 168 I C -0.712 175.453 176.117 0.080 0.000 0.994 168 I CA 0.172 61.649 61.300 0.295 0.000 1.144 168 I CB 1.113 39.242 38.000 0.215 0.000 1.314 168 I HN 0.831 nan 8.210 nan 0.000 0.445 169 N N 4.701 123.432 118.700 0.052 0.000 2.229 169 N HA 0.532 5.272 4.740 0.000 0.000 0.298 169 N C -1.822 173.660 175.510 -0.047 0.000 1.114 169 N CA -0.409 52.616 53.050 -0.041 0.000 0.776 169 N CB 1.622 40.122 38.487 0.022 0.000 1.501 169 N HN 0.605 nan 8.380 nan 0.000 0.474 170 D N -0.291 120.045 120.400 -0.107 0.000 2.665 170 D HA 0.275 4.915 4.640 0.000 0.000 0.287 170 D C -1.443 174.872 176.300 0.025 0.000 1.266 170 D CA -0.222 53.759 54.000 -0.032 0.000 0.830 170 D CB 1.042 41.812 40.800 -0.051 0.000 1.356 170 D HN 0.441 nan 8.370 nan 0.000 0.437 171 Y N -0.613 119.709 120.300 0.036 0.000 2.587 171 Y HA 0.556 5.106 4.550 0.000 0.000 0.337 171 Y C 0.503 176.449 175.900 0.077 0.000 1.065 171 Y CA -0.928 57.211 58.100 0.065 0.000 1.126 171 Y CB 0.630 39.176 38.460 0.143 0.000 1.279 171 Y HN 0.260 nan 8.280 nan 0.000 0.489 172 N N -0.420 118.406 118.700 0.210 0.000 2.735 172 N HA -0.152 4.588 4.740 0.000 0.000 0.248 172 N C -0.242 175.269 175.510 0.001 0.000 1.083 172 N CA 1.204 54.307 53.050 0.089 0.000 0.703 172 N CB -1.544 37.007 38.487 0.107 0.000 1.005 172 N HN 0.926 nan 8.380 nan 0.000 0.550 173 V N -4.313 115.622 119.914 0.034 0.000 3.166 173 V HA 0.347 4.467 4.120 0.000 0.000 0.332 173 V C 1.387 177.584 176.094 0.172 0.000 1.434 173 V CA -0.137 62.208 62.300 0.074 0.000 1.121 173 V CB 0.766 32.602 31.823 0.021 0.000 1.062 173 V HN -0.077 nan 8.190 nan 0.000 0.489 174 E N 2.499 122.686 120.200 -0.022 0.000 2.072 174 E HA 0.232 4.582 4.350 0.000 0.000 0.190 174 E C 1.505 177.876 176.600 -0.382 0.000 0.982 174 E CA 1.417 57.585 56.400 -0.387 0.000 0.803 174 E CB -0.185 28.994 29.700 -0.867 0.000 0.755 174 E HN 0.760 nan 8.360 nan 0.000 0.453 175 G N -0.324 108.341 108.800 -0.224 0.000 2.491 175 G HA2 0.511 4.471 3.960 0.000 0.000 0.327 175 G HA3 0.511 4.471 3.960 0.000 0.000 0.327 175 G C -0.515 174.367 174.900 -0.030 0.000 1.189 175 G CA -0.818 44.205 45.100 -0.128 0.000 0.956 175 G HN 0.030 nan 8.290 nan 0.000 0.491 176 I N 2.077 122.636 120.570 -0.019 0.000 2.436 176 I HA 0.185 4.355 4.170 0.000 0.000 0.289 176 I C 0.006 176.109 176.117 -0.025 0.000 1.083 176 I CA -0.162 61.130 61.300 -0.013 0.000 1.372 176 I CB 0.098 38.074 38.000 -0.041 0.000 1.408 176 I HN 0.712 nan 8.210 nan 0.000 0.516 177 N N 4.532 123.221 118.700 -0.017 0.000 3.378 177 N HA 0.389 5.129 4.740 0.000 0.000 0.294 177 N C 0.131 175.627 175.510 -0.024 0.000 1.544 177 N CA -0.358 52.679 53.050 -0.021 0.000 0.872 177 N CB 0.702 39.179 38.487 -0.016 0.000 1.670 177 N HN 0.271 nan 8.380 nan 0.000 0.551 178 A N -0.354 122.453 122.820 -0.021 0.000 1.972 178 A HA -0.103 4.217 4.320 0.000 0.000 0.219 178 A C 1.873 179.434 177.584 -0.037 0.000 1.169 178 A CA 1.669 53.692 52.037 -0.023 0.000 0.635 178 A CB -0.708 18.287 19.000 -0.008 0.000 0.810 178 A HN 0.678 nan 8.150 nan 0.000 0.446 179 K N 0.204 120.583 120.400 -0.036 0.000 2.031 179 K HA -0.110 4.210 4.320 0.000 0.000 0.205 179 K C 2.316 178.845 176.600 -0.118 0.000 1.049 179 K CA 1.539 57.785 56.287 -0.067 0.000 0.939 179 K CB -0.173 32.298 32.500 -0.049 0.000 0.717 179 K HN 0.584 nan 8.250 nan 0.000 0.438 180 S N 0.505 116.190 115.700 -0.026 0.000 2.447 180 S HA -0.070 4.400 4.470 0.000 0.000 0.233 180 S C 1.573 176.236 174.600 0.105 0.000 1.006 180 S CA 0.959 59.211 58.200 0.087 0.000 0.957 180 S CB -0.295 63.026 63.200 0.201 0.000 0.773 180 S HN 0.264 nan 8.310 nan 0.000 0.507 181 N N 1.925 120.620 118.700 -0.009 0.000 2.216 181 N HA 0.086 4.826 4.740 0.000 0.000 0.183 181 N C 1.843 177.319 175.510 -0.057 0.000 1.017 181 N CA 1.405 54.435 53.050 -0.034 0.000 0.861 181 N CB -0.684 37.767 38.487 -0.061 0.000 0.986 181 N HN 0.454 nan 8.380 nan 0.000 0.428 182 S N 0.988 116.577 115.700 -0.184 0.000 2.383 182 S HA 0.041 4.511 4.470 0.000 0.000 0.227 182 S C 1.926 176.157 174.600 -0.615 0.000 1.026 182 S CA 0.234 58.243 58.200 -0.318 0.000 0.981 182 S CB -0.149 62.841 63.200 -0.350 0.000 0.818 182 S HN 0.278 nan 8.310 nan 0.000 0.472 183 L N 0.172 120.942 121.223 -0.756 0.000 1.989 183 L HA -0.191 4.149 4.340 0.000 0.000 0.211 183 L C 2.296 179.128 176.870 -0.062 0.000 1.071 183 L CA 1.960 56.438 54.840 -0.603 0.000 0.749 183 L CB -0.494 41.410 42.059 -0.258 0.000 0.890 183 L HN 0.385 nan 8.230 nan 0.000 0.431 184 Y N 1.015 121.314 120.300 -0.003 0.000 2.193 184 Y HA -0.339 4.211 4.550 0.000 0.000 0.285 184 Y C 2.280 178.072 175.900 -0.181 0.000 1.166 184 Y CA 2.154 60.140 58.100 -0.189 0.000 1.181 184 Y CB -0.213 37.999 38.460 -0.413 0.000 0.976 184 Y HN 0.345 nan 8.280 nan 0.000 0.520 185 D N -0.056 120.321 120.400 -0.037 0.000 2.117 185 D HA -0.180 4.460 4.640 0.000 0.000 0.198 185 D C 2.296 178.506 176.300 -0.151 0.000 0.982 185 D CA 1.068 55.021 54.000 -0.079 0.000 0.828 185 D CB -0.467 40.326 40.800 -0.011 0.000 0.967 185 D HN 0.340 nan 8.370 nan 0.000 0.464 186 L N 1.079 122.197 121.223 -0.175 0.000 2.046 186 L HA -0.105 4.235 4.340 0.000 0.000 0.208 186 L C 2.129 178.744 176.870 -0.425 0.000 1.077 186 L CA 1.272 55.943 54.840 -0.281 0.000 0.747 186 L CB -0.797 41.134 42.059 -0.215 0.000 0.896 186 L HN -0.099 nan 8.230 nan 0.000 0.432 187 V N 0.530 120.256 119.914 -0.313 0.000 2.343 187 V HA -0.282 3.838 4.120 0.000 0.000 0.247 187 V C 2.702 178.686 176.094 -0.184 0.000 1.051 187 V CA 1.999 64.158 62.300 -0.234 0.000 1.036 187 V CB -0.673 31.100 31.823 -0.083 0.000 0.654 187 V HN 0.472 nan 8.190 nan 0.000 0.451 188 K N 0.120 120.341 120.400 -0.298 0.000 2.063 188 K HA -0.282 4.038 4.320 0.000 0.000 0.208 188 K C 1.942 178.489 176.600 -0.088 0.000 1.048 188 K CA 2.157 58.292 56.287 -0.252 0.000 0.928 188 K CB -0.270 32.014 32.500 -0.360 0.000 0.713 188 K HN 0.529 nan 8.250 nan 0.000 0.442 189 D N -0.319 120.055 120.400 -0.042 0.000 2.097 189 D HA -0.166 4.474 4.640 0.000 0.000 0.197 189 D C 1.699 178.121 176.300 0.203 0.000 0.984 189 D CA 1.146 55.190 54.000 0.074 0.000 0.826 189 D CB -0.081 40.783 40.800 0.107 0.000 0.973 189 D HN 0.123 nan 8.370 nan 0.000 0.460 190 F N 1.140 121.030 119.950 -0.100 0.000 2.095 190 F HA -0.096 4.431 4.527 0.000 0.000 0.298 190 F C 2.332 178.077 175.800 -0.091 0.000 1.104 190 F CA 0.959 58.891 58.000 -0.113 0.000 1.232 190 F CB -0.696 38.192 39.000 -0.186 0.000 0.987 190 F HN -0.009 nan 8.300 nan 0.000 0.475 191 K N 0.225 120.689 120.400 0.107 0.000 2.057 191 K HA -0.063 4.258 4.320 0.000 0.000 0.207 191 K C 2.291 178.899 176.600 0.013 0.000 1.049 191 K CA 1.230 57.537 56.287 0.033 0.000 0.931 191 K CB -1.206 31.296 32.500 0.004 0.000 0.714 191 K HN 0.226 nan 8.250 nan 0.000 0.440 192 A N 1.530 124.357 122.820 0.012 0.000 1.902 192 A HA -0.137 4.183 4.320 0.000 0.000 0.217 192 A C 2.025 179.610 177.584 0.001 0.000 1.181 192 A CA 1.286 53.325 52.037 0.003 0.000 0.623 192 A CB -0.291 18.710 19.000 0.003 0.000 0.818 192 A HN 0.242 nan 8.150 nan 0.000 0.443 193 R N -1.398 119.102 120.500 -0.000 0.000 2.310 193 R HA 0.198 4.538 4.340 0.000 0.000 0.202 193 R C 1.070 177.340 176.300 -0.051 0.000 0.933 193 R CA 0.496 56.581 56.100 -0.025 0.000 1.054 193 R CB -0.055 30.224 30.300 -0.035 0.000 0.985 193 R HN 0.688 nan 8.270 nan 0.000 0.489 194 G N 1.290 110.065 108.800 -0.043 0.000 2.160 194 G HA2 -0.250 3.710 3.960 0.000 0.000 0.251 194 G HA3 -0.250 3.710 3.960 0.000 0.000 0.251 194 G C 0.178 175.022 174.900 -0.093 0.000 1.008 194 G CA 0.075 45.146 45.100 -0.048 0.000 0.724 194 G HN 0.146 nan 8.290 nan 0.000 0.514 195 V N 2.421 122.227 119.914 -0.180 0.000 2.572 195 V HA 0.322 4.443 4.120 0.000 0.000 0.291 195 V C -0.891 175.104 176.094 -0.165 0.000 1.039 195 V CA -0.888 61.221 62.300 -0.318 0.000 1.055 195 V CB 1.098 32.391 31.823 -0.883 0.000 0.969 195 V HN 0.322 nan 8.190 nan 0.000 0.482 196 P HA 0.182 nan 4.420 nan 0.000 0.265 196 P C -0.951 176.418 177.300 0.115 0.000 1.222 196 P CA 0.157 63.288 63.100 0.051 0.000 0.767 196 P CB 0.826 32.582 31.700 0.095 0.000 0.801 197 L N 4.171 125.444 121.223 0.083 0.000 2.614 197 L HA 0.288 4.629 4.340 0.000 0.000 0.264 197 L C -0.553 176.384 176.870 0.111 0.000 0.940 197 L CA -0.169 54.710 54.840 0.064 0.000 0.903 197 L CB 2.400 44.384 42.059 -0.125 0.000 1.306 197 L HN 0.239 nan 8.230 nan 0.000 0.410 198 D N 2.890 123.392 120.400 0.170 0.000 2.473 198 D HA 0.183 4.823 4.640 0.000 0.000 0.230 198 D C 0.338 176.724 176.300 0.144 0.000 1.097 198 D CA 0.524 54.609 54.000 0.142 0.000 0.861 198 D CB 1.268 42.155 40.800 0.146 0.000 1.114 198 D HN 0.663 nan 8.370 nan 0.000 0.500 199 c N -0.486 118.213 118.600 0.165 0.000 3.291 199 c HA 0.821 5.391 4.570 0.000 0.000 0.316 199 c C -0.591 173.571 174.090 0.121 0.000 1.391 199 c CA -0.933 55.491 56.329 0.158 0.000 1.394 199 c CB 1.786 44.408 42.510 0.187 0.000 1.744 199 c HN -0.100 nan 8.230 nan 0.000 0.461 200 V N 1.044 121.000 119.914 0.070 0.000 2.577 200 V HA 0.812 4.932 4.120 0.000 0.000 0.303 200 V C 0.504 176.468 176.094 -0.215 0.000 1.042 200 V CA 0.210 62.430 62.300 -0.132 0.000 0.872 200 V CB 1.775 33.405 31.823 -0.323 0.000 0.998 200 V HN 1.389 nan 8.190 nan 0.000 0.423 201 G N 2.808 111.437 108.800 -0.286 0.000 2.388 201 G HA2 0.707 4.667 3.960 0.000 0.000 0.330 201 G HA3 0.707 4.667 3.960 0.000 0.000 0.330 201 G C -1.368 173.233 174.900 -0.498 0.000 1.142 201 G CA -0.349 44.628 45.100 -0.205 0.000 0.908 201 G HN 0.425 nan 8.290 nan 0.000 0.473 202 F N 0.990 120.919 119.950 -0.035 0.000 2.430 202 F HA 0.300 4.827 4.527 0.000 0.000 0.362 202 F C 1.595 177.374 175.800 -0.035 0.000 1.103 202 F CA -0.652 57.338 58.000 -0.017 0.000 1.045 202 F CB 2.042 41.092 39.000 0.083 0.000 1.276 202 F HN 0.538 nan 8.300 nan 0.000 0.444 203 Q N 1.271 121.075 119.800 0.006 0.000 2.096 203 Q HA -0.217 4.123 4.340 0.000 0.000 0.208 203 Q C 0.757 176.645 176.000 -0.188 0.000 0.993 203 Q CA 1.840 57.541 55.803 -0.170 0.000 0.862 203 Q CB -0.204 28.427 28.738 -0.178 0.000 0.915 203 Q HN 0.767 nan 8.270 nan 0.000 0.416 204 S N -0.058 115.638 115.700 -0.007 0.000 3.749 204 S HA -0.117 4.353 4.470 0.000 0.000 0.348 204 S C -0.677 173.911 174.600 -0.020 0.000 1.045 204 S CA 0.149 58.367 58.200 0.030 0.000 1.051 204 S CB -1.679 61.615 63.200 0.157 0.000 0.898 204 S HN 0.407 nan 8.310 nan 0.000 0.472 205 H N 1.018 120.154 119.070 0.111 0.000 3.014 205 H HA 0.410 4.966 4.556 0.000 0.000 0.266 205 H C 0.722 176.094 175.328 0.073 0.000 1.455 205 H CA 0.071 56.208 56.048 0.147 0.000 1.402 205 H CB -0.077 29.826 29.762 0.235 0.000 1.626 205 H HN 0.441 nan 8.280 nan 0.000 0.520 206 L N 2.649 123.940 121.223 0.113 0.000 2.400 206 L HA 0.449 4.790 4.340 0.000 0.000 0.264 206 L C 0.605 177.457 176.870 -0.030 0.000 1.061 206 L CA -0.880 53.971 54.840 0.018 0.000 0.799 206 L CB 1.325 43.370 42.059 -0.022 0.000 1.240 206 L HN 0.265 nan 8.230 nan 0.000 0.461 207 I N 0.265 120.800 120.570 -0.058 0.000 2.460 207 I HA 0.224 4.394 4.170 0.000 0.000 0.298 207 I C -0.198 175.886 176.117 -0.054 0.000 0.989 207 I CA -0.836 60.416 61.300 -0.081 0.000 1.173 207 I CB 2.180 40.123 38.000 -0.094 0.000 1.338 207 I HN 0.162 nan 8.210 nan 0.000 0.456 208 V N 5.694 125.581 119.914 -0.045 0.000 2.617 208 V HA 0.119 4.239 4.120 0.000 0.000 0.304 208 V C 1.229 177.310 176.094 -0.022 0.000 1.040 208 V CA 1.510 63.796 62.300 -0.023 0.000 1.149 208 V CB 0.281 32.100 31.823 -0.007 0.000 0.914 208 V HN 1.159 nan 8.190 nan 0.000 0.487 209 G N 4.111 112.903 108.800 -0.014 0.000 2.179 209 G HA2 -0.272 3.688 3.960 0.000 0.000 0.260 209 G HA3 -0.272 3.688 3.960 0.000 0.000 0.260 209 G C 0.358 175.248 174.900 -0.017 0.000 0.977 209 G CA 0.445 45.538 45.100 -0.012 0.000 0.641 209 G HN 0.718 nan 8.290 nan 0.000 0.533 210 Q N -0.023 119.762 119.800 -0.025 0.000 2.233 210 Q HA 0.436 4.776 4.340 0.000 0.000 0.340 210 Q C 0.061 176.039 176.000 -0.037 0.000 0.899 210 Q CA -0.319 55.466 55.803 -0.030 0.000 1.139 210 Q CB 1.607 30.324 28.738 -0.035 0.000 1.273 210 Q HN 0.303 nan 8.270 nan 0.000 0.431 211 V N 2.718 122.617 119.914 -0.025 0.000 2.427 211 V HA 0.149 4.269 4.120 0.000 0.000 0.268 211 V C -1.914 174.165 176.094 -0.025 0.000 1.046 211 V CA -1.437 60.852 62.300 -0.017 0.000 0.970 211 V CB 0.234 32.076 31.823 0.033 0.000 1.001 211 V HN 0.278 nan 8.190 nan 0.000 0.476 212 P HA 0.011 nan 4.420 nan 0.000 0.258 212 P C 1.128 178.425 177.300 -0.006 0.000 1.172 212 P CA 0.507 63.550 63.100 -0.095 0.000 0.762 212 P CB 0.581 32.136 31.700 -0.242 0.000 0.764 213 G N 2.567 111.366 108.800 -0.002 0.000 2.598 213 G HA2 -0.150 3.810 3.960 0.000 0.000 0.215 213 G HA3 -0.150 3.810 3.960 0.000 0.000 0.215 213 G C 0.456 175.374 174.900 0.031 0.000 1.131 213 G CA 0.220 45.331 45.100 0.019 0.000 0.785 213 G HN 0.579 nan 8.290 nan 0.000 0.539 214 D N -0.728 119.687 120.400 0.025 0.000 2.559 214 D HA 0.116 4.756 4.640 0.000 0.000 0.234 214 D C 1.214 177.568 176.300 0.090 0.000 1.226 214 D CA -0.945 53.075 54.000 0.034 0.000 0.830 214 D CB -0.304 40.497 40.800 0.003 0.000 1.028 214 D HN 0.057 nan 8.370 nan 0.000 0.492 215 F N 2.367 122.275 119.950 -0.070 0.000 2.046 215 F HA -0.090 4.438 4.527 0.000 0.000 0.297 215 F C 2.290 178.015 175.800 -0.125 0.000 1.123 215 F CA 1.108 59.042 58.000 -0.110 0.000 1.199 215 F CB -0.275 38.659 39.000 -0.110 0.000 0.972 215 F HN 0.025 nan 8.300 nan 0.000 0.474 216 R N 0.068 120.617 120.500 0.081 0.000 2.096 216 R HA -0.252 4.089 4.340 0.000 0.000 0.240 216 R C 2.066 178.370 176.300 0.007 0.000 1.139 216 R CA 2.126 58.206 56.100 -0.033 0.000 0.952 216 R CB -0.385 29.890 30.300 -0.041 0.000 0.854 216 R HN 0.278 nan 8.270 nan 0.000 0.436 217 Q N 0.350 120.167 119.800 0.028 0.000 2.112 217 Q HA -0.176 4.164 4.340 0.000 0.000 0.206 217 Q C 1.767 177.791 176.000 0.041 0.000 0.987 217 Q CA 2.108 57.924 55.803 0.021 0.000 0.858 217 Q CB -0.502 28.242 28.738 0.009 0.000 0.905 217 Q HN 0.388 nan 8.270 nan 0.000 0.420 218 N N -0.295 118.448 118.700 0.072 0.000 2.171 218 N HA -0.056 4.684 4.740 0.000 0.000 0.184 218 N C 1.372 177.016 175.510 0.222 0.000 1.021 218 N CA 0.857 53.990 53.050 0.137 0.000 0.854 218 N CB -0.108 38.454 38.487 0.124 0.000 0.994 218 N HN 0.202 nan 8.380 nan 0.000 0.426 219 L N 0.022 121.273 121.223 0.047 0.000 2.012 219 L HA -0.180 4.160 4.340 0.000 0.000 0.210 219 L C 2.463 179.422 176.870 0.148 0.000 1.073 219 L CA 1.285 56.111 54.840 -0.023 0.000 0.748 219 L CB -0.569 41.379 42.059 -0.185 0.000 0.891 219 L HN 0.293 nan 8.230 nan 0.000 0.431 220 Q N 0.840 120.694 119.800 0.090 0.000 2.124 220 Q HA -0.221 4.119 4.340 0.000 0.000 0.202 220 Q C 2.184 178.255 176.000 0.119 0.000 0.977 220 Q CA 1.801 57.657 55.803 0.088 0.000 0.850 220 Q CB -0.115 28.648 28.738 0.041 0.000 0.901 220 Q HN 0.511 nan 8.270 nan 0.000 0.429 221 R N -1.649 118.924 120.500 0.122 0.000 2.148 221 R HA -0.053 4.288 4.340 0.000 0.000 0.223 221 R C 1.731 178.119 176.300 0.147 0.000 1.088 221 R CA 1.322 57.475 56.100 0.089 0.000 0.985 221 R CB -0.645 29.625 30.300 -0.051 0.000 0.880 221 R HN 0.192 nan 8.270 nan 0.000 0.451 222 F N 1.715 121.812 119.950 0.245 0.000 2.163 222 F HA 0.126 4.653 4.527 0.000 0.000 0.297 222 F C 2.782 178.671 175.800 0.148 0.000 1.094 222 F CA 1.308 59.453 58.000 0.240 0.000 1.290 222 F CB -0.331 38.864 39.000 0.325 0.000 1.017 222 F HN 0.149 nan 8.300 nan 0.000 0.483 223 A N -0.150 122.856 122.820 0.309 0.000 1.933 223 A HA -0.195 4.125 4.320 0.000 0.000 0.218 223 A C 1.854 179.514 177.584 0.128 0.000 1.175 223 A CA 2.007 54.160 52.037 0.193 0.000 0.628 223 A CB -0.792 18.297 19.000 0.148 0.000 0.814 223 A HN 0.265 nan 8.150 nan 0.000 0.444 224 D N -0.072 120.394 120.400 0.110 0.000 2.309 224 D HA -0.072 4.568 4.640 0.000 0.000 0.212 224 D C 1.576 177.904 176.300 0.048 0.000 0.968 224 D CA 0.658 54.700 54.000 0.070 0.000 0.882 224 D CB -0.224 40.615 40.800 0.065 0.000 0.918 224 D HN 0.478 nan 8.370 nan 0.000 0.503 225 L N -0.491 120.755 121.223 0.038 0.000 2.552 225 L HA 0.082 4.422 4.340 0.000 0.000 0.227 225 L C 1.247 178.126 176.870 0.015 0.000 1.146 225 L CA 0.469 55.297 54.840 -0.020 0.000 0.858 225 L CB -0.139 41.852 42.059 -0.112 0.000 0.969 225 L HN 0.101 nan 8.230 nan 0.000 0.451 226 G N 0.739 109.569 108.800 0.051 0.000 2.207 226 G HA2 -0.172 3.788 3.960 0.000 0.000 0.216 226 G HA3 -0.172 3.788 3.960 0.000 0.000 0.216 226 G C -0.116 174.828 174.900 0.073 0.000 1.053 226 G CA 0.034 45.167 45.100 0.055 0.000 0.764 226 G HN 0.225 nan 8.290 nan 0.000 0.495 227 V N -3.720 116.257 119.914 0.105 0.000 3.102 227 V HA 0.919 5.039 4.120 0.000 0.000 0.312 227 V C -0.421 175.760 176.094 0.146 0.000 1.135 227 V CA -1.533 60.842 62.300 0.124 0.000 1.022 227 V CB 2.228 34.138 31.823 0.144 0.000 1.056 227 V HN 0.028 nan 8.190 nan 0.000 0.436 228 D N 1.154 121.641 120.400 0.145 0.000 2.294 228 D HA 0.680 5.320 4.640 0.000 0.000 0.250 228 D C -0.131 176.279 176.300 0.184 0.000 1.058 228 D CA 0.042 54.132 54.000 0.150 0.000 0.950 228 D CB 2.028 42.910 40.800 0.138 0.000 1.158 228 D HN 0.983 nan 8.370 nan 0.000 0.453 229 V N -1.279 118.753 119.914 0.196 0.000 2.914 229 V HA 0.803 4.923 4.120 0.000 0.000 0.314 229 V C -0.519 175.705 176.094 0.216 0.000 1.084 229 V CA -0.893 61.565 62.300 0.263 0.000 0.963 229 V CB 2.439 34.483 31.823 0.369 0.000 1.025 229 V HN 0.533 nan 8.190 nan 0.000 0.432 230 R N 1.952 122.606 120.500 0.256 0.000 2.680 230 R HA 0.671 5.011 4.340 0.000 0.000 0.269 230 R C -1.847 174.572 176.300 0.199 0.000 1.026 230 R CA -0.885 55.313 56.100 0.164 0.000 0.889 230 R CB 2.329 32.682 30.300 0.088 0.000 1.241 230 R HN 0.887 nan 8.270 nan 0.000 0.463 231 I N 2.881 123.520 120.570 0.116 0.000 2.304 231 I HA 0.141 4.311 4.170 0.000 0.000 0.291 231 I C 1.304 177.435 176.117 0.022 0.000 1.018 231 I CA -0.061 61.312 61.300 0.121 0.000 1.260 231 I CB 1.896 39.946 38.000 0.082 0.000 1.390 231 I HN 0.803 nan 8.210 nan 0.000 0.475 232 T N 0.708 115.242 114.554 -0.033 0.000 3.014 232 T HA 0.220 4.570 4.350 0.000 0.000 0.250 232 T C 0.670 175.264 174.700 -0.176 0.000 1.060 232 T CA 0.140 62.145 62.100 -0.159 0.000 1.040 232 T CB 0.093 68.832 68.868 -0.217 0.000 0.971 232 T HN 0.606 nan 8.240 nan 0.000 0.497 233 E N 1.049 121.106 120.200 -0.238 0.000 4.170 233 E HA 0.283 4.633 4.350 0.000 0.000 0.199 233 E C -1.108 175.360 176.600 -0.220 0.000 1.080 233 E CA -0.519 55.683 56.400 -0.329 0.000 1.446 233 E CB 0.597 29.654 29.700 -1.072 0.000 1.170 233 E HN 0.191 nan 8.360 nan 0.000 0.429 234 L N 3.126 124.365 121.223 0.027 0.000 2.559 234 L HA 0.110 4.450 4.340 0.000 0.000 0.274 234 L C -0.680 176.355 176.870 0.275 0.000 1.205 234 L CA 0.785 55.692 54.840 0.111 0.000 0.907 234 L CB -0.016 42.133 42.059 0.151 0.000 1.153 234 L HN 0.209 nan 8.230 nan 0.000 0.490 235 D N 4.134 124.681 120.400 0.244 0.000 2.769 235 D HA 0.375 5.015 4.640 0.000 0.000 0.219 235 D C -0.959 175.422 176.300 0.136 0.000 1.245 235 D CA -0.355 53.833 54.000 0.314 0.000 0.801 235 D CB 0.426 41.509 40.800 0.472 0.000 1.598 235 D HN 0.385 nan 8.370 nan 0.000 0.485 236 I N 1.355 121.964 120.570 0.064 0.000 2.495 236 I HA 0.300 4.470 4.170 0.000 0.000 0.277 236 I C 0.363 176.502 176.117 0.036 0.000 1.045 236 I CA -0.877 60.411 61.300 -0.020 0.000 1.135 236 I CB 0.906 38.802 38.000 -0.173 0.000 1.241 236 I HN 0.309 nan 8.210 nan 0.000 0.469 237 R N 6.763 127.255 120.500 -0.013 0.000 2.577 237 R HA 0.797 5.137 4.340 0.000 0.000 0.269 237 R C -0.489 175.773 176.300 -0.064 0.000 1.084 237 R CA -0.560 55.506 56.100 -0.055 0.000 1.163 237 R CB 1.342 31.545 30.300 -0.161 0.000 1.100 237 R HN 0.672 nan 8.270 nan 0.000 0.547 238 M N -0.703 118.864 119.600 -0.056 0.000 2.755 238 M HA 0.504 4.985 4.480 0.000 0.000 0.273 238 M C -1.135 175.138 176.300 -0.047 0.000 1.278 238 M CA -1.212 54.061 55.300 -0.045 0.000 0.819 238 M CB 2.198 34.789 32.600 -0.015 0.000 1.694 238 M HN 0.396 nan 8.290 nan 0.000 0.460 239 R N 1.907 122.386 120.500 -0.035 0.000 2.308 239 R HA 0.414 4.754 4.340 0.000 0.000 0.305 239 R C -0.378 175.913 176.300 -0.016 0.000 1.053 239 R CA -0.054 56.031 56.100 -0.025 0.000 0.957 239 R CB 1.463 31.751 30.300 -0.020 0.000 1.022 239 R HN 0.882 nan 8.270 nan 0.000 0.461 240 T N 0.975 115.522 114.554 -0.012 0.000 2.918 240 T HA 0.476 4.827 4.350 0.000 0.000 0.283 240 T C -1.985 172.712 174.700 -0.005 0.000 1.001 240 T CA -1.601 60.494 62.100 -0.008 0.000 1.041 240 T CB 1.193 70.056 68.868 -0.008 0.000 1.028 240 T HN 0.267 nan 8.240 nan 0.000 0.511 241 P HA 0.319 nan 4.420 nan 0.000 0.274 241 P C -0.260 177.038 177.300 -0.004 0.000 1.246 241 P CA -0.681 62.417 63.100 -0.004 0.000 0.795 241 P CB 0.378 32.076 31.700 -0.003 0.000 1.006 242 S N 0.021 115.720 115.700 -0.003 0.000 2.632 242 S HA 0.610 5.080 4.470 0.000 0.000 0.267 242 S C -0.365 174.234 174.600 -0.001 0.000 1.276 242 S CA -0.530 57.669 58.200 -0.001 0.000 0.998 242 S CB 0.682 63.883 63.200 0.001 0.000 0.953 242 S HN 0.607 nan 8.310 nan 0.000 0.547 243 D N -1.427 118.973 120.400 -0.001 0.000 2.677 243 D HA 0.610 5.250 4.640 0.000 0.000 0.298 243 D C 0.717 177.016 176.300 -0.001 0.000 1.250 243 D CA -0.461 53.538 54.000 -0.002 0.000 0.888 243 D CB 0.543 41.342 40.800 -0.002 0.000 1.397 243 D HN 0.504 nan 8.370 nan 0.000 0.461 244 A N -0.443 122.376 122.820 -0.002 0.000 1.940 244 A HA -0.124 4.196 4.320 0.000 0.000 0.219 244 A C 2.001 179.584 177.584 -0.001 0.000 1.176 244 A CA 3.014 55.049 52.037 -0.003 0.000 0.631 244 A CB -1.562 17.436 19.000 -0.004 0.000 0.814 244 A HN 0.760 nan 8.150 nan 0.000 0.446 245 T N -2.264 112.290 114.554 0.000 0.000 2.851 245 T HA -0.053 4.297 4.350 0.000 0.000 0.262 245 T C 1.828 176.531 174.700 0.005 0.000 1.043 245 T CA 1.288 63.389 62.100 0.001 0.000 1.140 245 T CB -0.304 68.564 68.868 0.000 0.000 0.872 245 T HN 0.499 nan 8.240 nan 0.000 0.446 246 K N 1.000 121.403 120.400 0.005 0.000 2.103 246 K HA 0.071 4.391 4.320 0.000 0.000 0.207 246 K C 2.304 178.915 176.600 0.018 0.000 1.048 246 K CA 1.191 57.483 56.287 0.009 0.000 0.930 246 K CB -0.454 32.049 32.500 0.006 0.000 0.716 246 K HN 0.363 nan 8.250 nan 0.000 0.444 247 L N 0.244 121.475 121.223 0.014 0.000 2.109 247 L HA -0.111 4.229 4.340 0.000 0.000 0.207 247 L C 2.578 179.460 176.870 0.020 0.000 1.086 247 L CA 0.795 55.645 54.840 0.017 0.000 0.760 247 L CB -0.488 41.572 42.059 0.002 0.000 0.910 247 L HN 0.173 nan 8.230 nan 0.000 0.437 248 A N -0.187 122.640 122.820 0.012 0.000 1.873 248 A HA -0.178 4.143 4.320 0.000 0.000 0.215 248 A C 2.363 179.959 177.584 0.021 0.000 1.186 248 A CA 2.247 54.291 52.037 0.011 0.000 0.616 248 A CB -0.881 18.122 19.000 0.004 0.000 0.823 248 A HN 0.360 nan 8.150 nan 0.000 0.442 249 T N -0.359 114.208 114.554 0.021 0.000 2.708 249 T HA -0.215 4.135 4.350 0.000 0.000 0.266 249 T C 2.083 176.810 174.700 0.046 0.000 1.037 249 T CA 1.594 63.709 62.100 0.024 0.000 1.146 249 T CB -0.328 68.549 68.868 0.015 0.000 0.865 249 T HN 0.620 nan 8.240 nan 0.000 0.435 250 Q N 0.687 120.527 119.800 0.066 0.000 2.112 250 Q HA -0.185 4.155 4.340 0.000 0.000 0.206 250 Q C 2.491 178.613 176.000 0.204 0.000 0.987 250 Q CA 1.646 57.529 55.803 0.133 0.000 0.858 250 Q CB -0.341 28.490 28.738 0.155 0.000 0.905 250 Q HN 0.555 nan 8.270 nan 0.000 0.420 251 A N 1.010 123.903 122.820 0.123 0.000 1.849 251 A HA -0.213 4.107 4.320 0.000 0.000 0.217 251 A C 2.354 179.999 177.584 0.102 0.000 1.202 251 A CA 2.204 54.298 52.037 0.095 0.000 0.629 251 A CB -1.372 17.641 19.000 0.022 0.000 0.834 251 A HN 0.591 nan 8.150 nan 0.000 0.447 252 A N -0.433 122.420 122.820 0.056 0.000 1.986 252 A HA -0.245 4.075 4.320 0.000 0.000 0.220 252 A C 1.745 179.353 177.584 0.041 0.000 1.171 252 A CA 2.110 54.168 52.037 0.034 0.000 0.640 252 A CB -0.681 18.329 19.000 0.017 0.000 0.811 252 A HN 0.542 nan 8.150 nan 0.000 0.451 253 D N -1.666 118.766 120.400 0.053 0.000 2.144 253 D HA -0.116 4.524 4.640 0.000 0.000 0.200 253 D C 1.628 177.924 176.300 -0.005 0.000 0.978 253 D CA 1.176 55.183 54.000 0.012 0.000 0.833 253 D CB -0.365 40.424 40.800 -0.019 0.000 0.961 253 D HN 0.609 nan 8.370 nan 0.000 0.470 254 Y N 1.298 121.599 120.300 0.000 0.000 2.181 254 Y HA -0.165 4.385 4.550 0.000 0.000 0.288 254 Y C 2.502 178.361 175.900 -0.068 0.000 1.146 254 Y CA 1.294 59.387 58.100 -0.011 0.000 1.164 254 Y CB -0.035 38.418 38.460 -0.012 0.000 0.982 254 Y HN -0.136 nan 8.280 nan 0.000 0.515 255 K N 0.469 120.911 120.400 0.071 0.000 2.026 255 K HA -0.216 4.104 4.320 0.000 0.000 0.208 255 K C 1.964 178.524 176.600 -0.067 0.000 1.048 255 K CA 1.754 58.022 56.287 -0.032 0.000 0.929 255 K CB -0.055 32.428 32.500 -0.027 0.000 0.713 255 K HN 0.186 nan 8.250 nan 0.000 0.439 256 K N -0.019 120.358 120.400 -0.038 0.000 2.026 256 K HA -0.121 4.199 4.320 0.000 0.000 0.208 256 K C 1.997 178.542 176.600 -0.091 0.000 1.048 256 K CA 1.575 57.834 56.287 -0.047 0.000 0.929 256 K CB -0.114 32.384 32.500 -0.003 0.000 0.713 256 K HN -0.018 nan 8.250 nan 0.000 0.439 257 V N 1.096 120.963 119.914 -0.079 0.000 2.343 257 V HA -0.223 3.897 4.120 0.000 0.000 0.247 257 V C 2.261 178.199 176.094 -0.261 0.000 1.051 257 V CA 1.565 63.767 62.300 -0.165 0.000 1.036 257 V CB -0.379 31.407 31.823 -0.062 0.000 0.654 257 V HN 0.095 nan 8.190 nan 0.000 0.451 258 V N -0.444 119.344 119.914 -0.209 0.000 2.427 258 V HA -0.270 3.850 4.120 0.000 0.000 0.248 258 V C 2.400 178.309 176.094 -0.309 0.000 1.051 258 V CA 1.811 63.920 62.300 -0.317 0.000 1.048 258 V CB -0.747 30.779 31.823 -0.495 0.000 0.666 258 V HN 0.582 nan 8.190 nan 0.000 0.456 259 Q N -0.097 119.561 119.800 -0.237 0.000 2.224 259 Q HA -0.082 4.258 4.340 0.000 0.000 0.203 259 Q C 2.428 178.320 176.000 -0.180 0.000 0.970 259 Q CA 1.412 57.106 55.803 -0.182 0.000 0.865 259 Q CB -0.359 28.301 28.738 -0.130 0.000 0.922 259 Q HN 0.677 nan 8.270 nan 0.000 0.445 260 A N 0.546 123.221 122.820 -0.240 0.000 1.877 260 A HA -0.239 4.081 4.320 0.000 0.000 0.216 260 A C 2.312 179.732 177.584 -0.272 0.000 1.186 260 A CA 1.476 53.340 52.037 -0.288 0.000 0.620 260 A CB -1.246 17.438 19.000 -0.528 0.000 0.822 260 A HN 0.569 nan 8.150 nan 0.000 0.443 261 c N -0.725 117.698 118.600 -0.295 0.000 2.432 261 c HA -0.099 4.471 4.570 0.000 0.000 0.277 261 c C 2.730 176.762 174.090 -0.097 0.000 1.249 261 c CA 1.595 57.810 56.329 -0.190 0.000 1.725 261 c CB -1.074 41.343 42.510 -0.155 0.000 2.028 261 c HN 0.591 nan 8.230 nan 0.000 0.477 262 M N 0.227 119.767 119.600 -0.100 0.000 2.267 262 M HA -0.146 4.334 4.480 0.000 0.000 0.263 262 M C 1.908 178.188 176.300 -0.035 0.000 1.063 262 M CA 1.570 56.846 55.300 -0.041 0.000 1.090 262 M CB -1.320 31.243 32.600 -0.061 0.000 1.392 262 M HN 0.592 nan 8.290 nan 0.000 0.422 263 Q N -0.618 119.145 119.800 -0.062 0.000 2.403 263 Q HA 0.105 4.445 4.340 0.000 0.000 0.203 263 Q C -0.189 175.793 176.000 -0.030 0.000 0.932 263 Q CA 0.062 55.839 55.803 -0.044 0.000 0.945 263 Q CB 0.637 29.342 28.738 -0.056 0.000 1.045 263 Q HN 0.202 nan 8.270 nan 0.000 0.511 264 V N 1.664 121.559 119.914 -0.031 0.000 2.326 264 V HA 0.026 4.147 4.120 0.000 0.000 0.281 264 V C 1.242 177.345 176.094 0.014 0.000 1.015 264 V CA -0.110 62.185 62.300 -0.008 0.000 0.823 264 V CB 1.078 32.888 31.823 -0.022 0.000 1.009 264 V HN 0.372 nan 8.190 nan 0.000 0.436 265 T N 2.062 116.631 114.554 0.025 0.000 2.760 265 T HA -0.245 4.106 4.350 0.000 0.000 0.269 265 T C 1.404 176.134 174.700 0.049 0.000 1.047 265 T CA 1.397 63.517 62.100 0.035 0.000 1.139 265 T CB -0.203 68.685 68.868 0.033 0.000 0.855 265 T HN 0.591 nan 8.240 nan 0.000 0.471 266 R N -0.051 120.484 120.500 0.059 0.000 2.356 266 R HA 0.303 4.643 4.340 0.000 0.000 0.234 266 R C 0.474 176.826 176.300 0.087 0.000 0.929 266 R CA -0.278 55.868 56.100 0.077 0.000 1.084 266 R CB -0.429 29.926 30.300 0.091 0.000 1.105 266 R HN 0.398 nan 8.270 nan 0.000 0.515 267 c N 2.191 120.832 118.600 0.067 0.000 2.442 267 c HA 0.120 4.690 4.570 0.000 0.000 0.362 267 c C 1.699 175.841 174.090 0.086 0.000 1.242 267 c CA -0.672 55.697 56.329 0.066 0.000 1.741 267 c CB 0.356 42.874 42.510 0.014 0.000 2.378 267 c HN 0.479 nan 8.230 nan 0.000 0.549 268 Q N 3.554 123.416 119.800 0.105 0.000 2.167 268 Q HA 0.189 4.529 4.340 0.000 0.000 0.202 268 Q C 1.168 177.246 176.000 0.129 0.000 0.970 268 Q CA 1.417 57.287 55.803 0.112 0.000 0.855 268 Q CB -0.112 28.698 28.738 0.120 0.000 0.911 268 Q HN 1.109 nan 8.270 nan 0.000 0.438 269 G N -1.507 107.377 108.800 0.140 0.000 2.345 269 G HA2 0.262 4.223 3.960 0.000 0.000 0.285 269 G HA3 0.262 4.223 3.960 0.000 0.000 0.285 269 G C -1.775 173.241 174.900 0.193 0.000 1.297 269 G CA -0.478 44.749 45.100 0.213 0.000 0.875 269 G HN -0.059 nan 8.290 nan 0.000 0.506 270 V N 0.065 120.162 119.914 0.305 0.000 2.588 270 V HA 0.756 4.876 4.120 0.000 0.000 0.304 270 V C -0.295 175.922 176.094 0.204 0.000 1.042 270 V CA -0.590 61.870 62.300 0.267 0.000 0.877 270 V CB 1.895 33.951 31.823 0.389 0.000 0.996 270 V HN 0.888 nan 8.190 nan 0.000 0.425 271 T N 3.907 118.510 114.554 0.081 0.000 2.791 271 T HA 0.507 4.857 4.350 0.000 0.000 0.288 271 T C -0.224 174.541 174.700 0.108 0.000 0.999 271 T CA -0.390 61.713 62.100 0.005 0.000 0.952 271 T CB 1.393 70.217 68.868 -0.072 0.000 0.938 271 T HN 0.715 nan 8.240 nan 0.000 0.444 272 V N 1.328 121.309 119.914 0.112 0.000 2.686 272 V HA 0.455 4.575 4.120 0.000 0.000 0.295 272 V C 0.323 176.622 176.094 0.342 0.000 1.057 272 V CA -1.044 61.431 62.300 0.292 0.000 1.012 272 V CB 1.151 33.210 31.823 0.393 0.000 1.006 272 V HN 1.002 nan 8.190 nan 0.000 0.477 273 W N 4.895 126.310 121.300 0.192 0.000 1.496 273 W HA 0.543 5.203 4.660 0.000 0.000 0.422 273 W C 0.599 177.288 176.519 0.283 0.000 0.638 273 W CA 0.587 58.060 57.345 0.213 0.000 2.105 273 W CB 0.011 29.678 29.460 0.345 0.000 1.639 273 W HN 1.261 nan 8.180 nan 0.000 0.304 274 G N 0.566 109.427 108.800 0.101 0.000 2.347 274 G HA2 -0.141 3.820 3.960 0.000 0.000 0.341 274 G HA3 -0.141 3.820 3.960 0.000 0.000 0.341 274 G C -0.292 174.743 174.900 0.224 0.000 1.287 274 G CA -0.631 44.552 45.100 0.138 0.000 0.984 274 G HN 0.141 nan 8.290 nan 0.000 0.526 275 I N -0.560 120.143 120.570 0.222 0.000 3.366 275 I HA 0.249 4.419 4.170 0.000 0.000 0.267 275 I C 1.385 177.723 176.117 0.368 0.000 1.149 275 I CA 1.072 62.493 61.300 0.201 0.000 1.436 275 I CB 0.965 38.842 38.000 -0.204 0.000 1.379 275 I HN 0.626 nan 8.210 nan 0.000 0.460 276 T N -0.829 113.882 114.554 0.262 0.000 2.887 276 T HA 0.172 4.522 4.350 0.000 0.000 0.288 276 T C 0.365 175.111 174.700 0.076 0.000 1.021 276 T CA -0.584 61.599 62.100 0.138 0.000 1.000 276 T CB 1.544 70.278 68.868 -0.223 0.000 1.034 276 T HN 0.013 nan 8.240 nan 0.000 0.467 277 D N 2.111 122.531 120.400 0.032 0.000 2.190 277 D HA -0.134 4.506 4.640 0.000 0.000 0.200 277 D C 1.930 178.185 176.300 -0.075 0.000 0.992 277 D CA 1.341 55.346 54.000 0.009 0.000 0.854 277 D CB 0.081 40.878 40.800 -0.004 0.000 0.936 277 D HN 0.819 nan 8.370 nan 0.000 0.462 278 K N -0.252 120.001 120.400 -0.246 0.000 2.360 278 K HA -0.154 4.166 4.320 0.000 0.000 0.201 278 K C 0.706 177.090 176.600 -0.360 0.000 1.046 278 K CA 1.068 57.130 56.287 -0.376 0.000 0.945 278 K CB -0.156 32.010 32.500 -0.557 0.000 0.750 278 K HN 0.166 nan 8.250 nan 0.000 0.464 279 Y N 0.933 121.275 120.300 0.070 0.000 2.612 279 Y HA 0.296 4.846 4.550 0.000 0.000 0.250 279 Y C 0.312 176.298 175.900 0.142 0.000 1.175 279 Y CA -1.176 56.982 58.100 0.097 0.000 1.205 279 Y CB 0.373 38.898 38.460 0.110 0.000 1.201 279 Y HN -0.003 nan 8.280 nan 0.000 0.532 280 S N 1.692 117.530 115.700 0.229 0.000 2.549 280 S HA -0.053 4.417 4.470 0.000 0.000 0.286 280 S C 1.286 176.021 174.600 0.226 0.000 1.314 280 S CA -0.405 57.936 58.200 0.235 0.000 1.062 280 S CB 0.326 63.598 63.200 0.121 0.000 0.865 280 S HN 0.625 nan 8.310 nan 0.000 0.498 281 W N 5.442 126.883 121.300 0.235 0.000 2.595 281 W HA 0.014 4.674 4.660 0.001 0.000 0.257 281 W C 0.960 177.577 176.519 0.164 0.000 1.267 281 W CA 0.586 58.051 57.345 0.200 0.000 1.300 281 W CB -1.592 28.019 29.460 0.252 0.000 1.120 281 W HN 0.484 nan 8.180 nan 0.000 0.618 282 V N 3.176 122.621 119.914 -0.781 0.000 2.231 282 V HA -0.282 3.838 4.120 0.000 0.000 0.248 282 V C -0.180 175.763 176.094 -0.251 0.000 1.054 282 V CA 2.624 64.457 62.300 -0.777 0.000 1.015 282 V CB -2.275 29.223 31.823 -0.541 0.000 0.638 282 V HN -0.031 nan 8.190 nan 0.000 0.444 283 P HA -0.121 nan 4.420 nan 0.000 0.221 283 P C 1.044 178.340 177.300 -0.007 0.000 1.145 283 P CA 1.426 64.509 63.100 -0.028 0.000 0.795 283 P CB -0.117 31.578 31.700 -0.009 0.000 0.775 284 D N -1.533 118.870 120.400 0.006 0.000 2.289 284 D HA -0.015 4.625 4.640 0.000 0.000 0.207 284 D C 1.669 177.965 176.300 -0.006 0.000 0.966 284 D CA 0.807 54.827 54.000 0.033 0.000 0.868 284 D CB 0.278 41.136 40.800 0.097 0.000 0.943 284 D HN 0.116 nan 8.370 nan 0.000 0.514 285 V N 0.046 119.912 119.914 -0.081 0.000 2.627 285 V HA 0.025 4.145 4.120 0.000 0.000 0.239 285 V C 0.245 176.097 176.094 -0.403 0.000 1.077 285 V CA 0.580 62.723 62.300 -0.261 0.000 1.103 285 V CB 0.204 31.848 31.823 -0.297 0.000 0.802 285 V HN -0.034 nan 8.190 nan 0.000 0.482 286 F N 2.908 122.809 119.950 -0.081 0.000 2.344 286 F HA 0.424 4.952 4.527 0.000 0.000 0.344 286 F C -2.155 173.604 175.800 -0.067 0.000 1.140 286 F CA -3.215 54.740 58.000 -0.076 0.000 1.256 286 F CB -0.184 38.740 39.000 -0.127 0.000 1.573 286 F HN 0.096 nan 8.300 nan 0.000 0.547 287 P HA 0.073 nan 4.420 nan 0.000 0.265 287 P C 0.953 178.286 177.300 0.056 0.000 1.187 287 P CA 1.091 64.220 63.100 0.050 0.000 0.766 287 P CB 1.157 32.875 31.700 0.030 0.000 0.820 288 G N 1.693 110.513 108.800 0.032 0.000 2.217 288 G HA2 -0.202 3.758 3.960 0.000 0.000 0.246 288 G HA3 -0.202 3.758 3.960 0.000 0.000 0.246 288 G C -0.035 174.870 174.900 0.009 0.000 0.990 288 G CA -0.054 45.058 45.100 0.020 0.000 0.627 288 G HN 0.598 nan 8.290 nan 0.000 0.522 289 E N -0.382 119.826 120.200 0.013 0.000 2.235 289 E HA 0.659 5.009 4.350 0.000 0.000 0.265 289 E C 0.564 177.141 176.600 -0.037 0.000 0.940 289 E CA -0.207 56.177 56.400 -0.027 0.000 0.819 289 E CB 1.981 31.637 29.700 -0.073 0.000 1.206 289 E HN 0.806 nan 8.360 nan 0.000 0.409 290 G N -0.213 108.556 108.800 -0.052 0.000 2.441 290 G HA2 0.340 4.300 3.960 0.000 0.000 0.225 290 G HA3 0.340 4.300 3.960 0.000 0.000 0.225 290 G C -0.780 174.109 174.900 -0.018 0.000 1.200 290 G CA 0.040 45.113 45.100 -0.045 0.000 0.947 290 G HN 0.842 nan 8.290 nan 0.000 0.484 291 A N -1.247 121.573 122.820 0.001 0.000 2.624 291 A HA 0.107 4.427 4.320 0.000 0.000 0.302 291 A C 1.763 179.386 177.584 0.066 0.000 1.504 291 A CA 2.162 54.215 52.037 0.026 0.000 0.804 291 A CB -1.527 17.483 19.000 0.015 0.000 1.020 291 A HN 2.496 nan 8.150 nan 0.000 0.444 292 A N -1.232 121.639 122.820 0.085 0.000 2.178 292 A HA 0.514 4.834 4.320 0.000 0.000 0.211 292 A C 1.000 178.758 177.584 0.290 0.000 1.157 292 A CA 0.944 53.075 52.037 0.158 0.000 0.780 292 A CB 0.028 19.094 19.000 0.110 0.000 0.828 292 A HN 0.738 nan 8.150 nan 0.000 0.476 293 L N -1.849 119.524 121.223 0.250 0.000 2.440 293 L HA 0.276 4.616 4.340 0.000 0.000 0.262 293 L C 1.487 178.454 176.870 0.161 0.000 1.072 293 L CA -0.724 54.299 54.840 0.305 0.000 0.798 293 L CB 1.075 43.327 42.059 0.321 0.000 1.307 293 L HN -0.037 nan 8.230 nan 0.000 0.475 294 V N -1.167 118.821 119.914 0.123 0.000 2.871 294 V HA -0.058 4.062 4.120 0.000 0.000 0.256 294 V C 0.104 176.014 176.094 -0.307 0.000 1.082 294 V CA 0.852 63.028 62.300 -0.207 0.000 1.105 294 V CB -0.348 31.284 31.823 -0.318 0.000 0.713 294 V HN 0.445 nan 8.190 nan 0.000 0.473 295 W N 1.068 122.415 121.300 0.078 0.000 2.632 295 W HA 0.391 5.051 4.660 0.000 0.000 0.328 295 W C -0.415 176.087 176.519 -0.028 0.000 1.044 295 W CA -1.126 56.244 57.345 0.042 0.000 1.225 295 W CB 1.641 31.147 29.460 0.077 0.000 1.396 295 W HN 0.271 nan 8.180 nan 0.000 0.499 296 D N 0.199 120.661 120.400 0.104 0.000 2.414 296 D HA 0.291 4.931 4.640 0.000 0.000 0.259 296 D C 1.159 177.409 176.300 -0.083 0.000 1.269 296 D CA -0.407 53.600 54.000 0.013 0.000 1.028 296 D CB 0.218 41.015 40.800 -0.005 0.000 1.093 296 D HN 0.263 nan 8.370 nan 0.000 0.545 297 A N -0.660 122.083 122.820 -0.129 0.000 2.178 297 A HA -0.053 4.267 4.320 0.000 0.000 0.218 297 A C 1.780 179.214 177.584 -0.251 0.000 1.157 297 A CA 0.910 52.802 52.037 -0.241 0.000 0.689 297 A CB -0.623 18.277 19.000 -0.167 0.000 0.787 297 A HN 0.380 nan 8.150 nan 0.000 0.465 298 S N -2.293 113.339 115.700 -0.113 0.000 2.557 298 S HA 0.303 4.773 4.470 0.000 0.000 0.223 298 S C -0.309 174.390 174.600 0.166 0.000 0.969 298 S CA -0.340 57.873 58.200 0.021 0.000 0.927 298 S CB -0.348 62.881 63.200 0.048 0.000 0.806 298 S HN 0.573 nan 8.310 nan 0.000 0.489 299 Y N -0.557 119.812 120.300 0.115 0.000 4.490 299 Y HA -0.292 4.258 4.550 0.000 0.000 0.233 299 Y C 0.606 176.679 175.900 0.288 0.000 1.101 299 Y CA 0.138 58.351 58.100 0.190 0.000 2.010 299 Y CB -2.307 36.200 38.460 0.077 0.000 1.622 299 Y HN 0.352 nan 8.280 nan 0.000 0.675 300 A N 0.575 123.557 122.820 0.270 0.000 2.304 300 A HA 0.599 4.920 4.320 0.000 0.000 0.301 300 A C 0.352 177.975 177.584 0.064 0.000 1.132 300 A CA -0.818 51.316 52.037 0.160 0.000 0.819 300 A CB 0.569 19.606 19.000 0.063 0.000 1.094 300 A HN 0.260 nan 8.150 nan 0.000 0.492 301 K N 1.761 122.096 120.400 -0.108 0.000 2.350 301 K HA 0.221 4.541 4.320 0.000 0.000 0.279 301 K C -0.265 176.189 176.600 -0.243 0.000 1.027 301 K CA 0.155 56.197 56.287 -0.409 0.000 0.969 301 K CB 0.821 33.003 32.500 -0.529 0.000 0.954 301 K HN 0.610 nan 8.250 nan 0.000 0.474 302 K N 2.589 122.833 120.400 -0.260 0.000 2.132 302 K HA 0.156 4.477 4.320 0.000 0.000 0.241 302 K C -1.797 174.722 176.600 -0.135 0.000 1.000 302 K CA -1.968 54.230 56.287 -0.149 0.000 0.911 302 K CB 0.599 33.023 32.500 -0.127 0.000 1.093 302 K HN 0.165 nan 8.250 nan 0.000 0.460 303 P HA -0.213 nan 4.420 nan 0.000 0.220 303 P C 0.599 177.847 177.300 -0.088 0.000 1.144 303 P CA 1.169 64.232 63.100 -0.062 0.000 0.800 303 P CB 0.116 31.794 31.700 -0.036 0.000 0.772 304 A N -1.265 121.465 122.820 -0.149 0.000 1.940 304 A HA -0.259 4.061 4.320 0.000 0.000 0.219 304 A C 2.179 179.569 177.584 -0.323 0.000 1.176 304 A CA 1.484 53.359 52.037 -0.271 0.000 0.631 304 A CB -1.875 16.792 19.000 -0.554 0.000 0.814 304 A HN 0.181 nan 8.150 nan 0.000 0.446 305 Y N 0.672 120.723 120.300 -0.414 0.000 2.081 305 Y HA -0.232 4.318 4.550 0.000 0.000 0.280 305 Y C 2.609 178.354 175.900 -0.259 0.000 1.163 305 Y CA 1.808 59.657 58.100 -0.418 0.000 1.135 305 Y CB -0.522 37.633 38.460 -0.509 0.000 0.970 305 Y HN 0.302 nan 8.280 nan 0.000 0.498 306 A N -0.025 122.779 122.820 -0.026 0.000 2.014 306 A HA 0.039 4.359 4.320 0.000 0.000 0.218 306 A C 2.341 179.857 177.584 -0.114 0.000 1.163 306 A CA 1.333 53.348 52.037 -0.037 0.000 0.652 306 A CB -1.286 17.731 19.000 0.027 0.000 0.808 306 A HN 0.611 nan 8.150 nan 0.000 0.449 307 A N -0.317 122.429 122.820 -0.124 0.000 1.873 307 A HA 0.005 4.325 4.320 0.000 0.000 0.215 307 A C 2.180 179.674 177.584 -0.150 0.000 1.186 307 A CA 1.726 53.703 52.037 -0.099 0.000 0.616 307 A CB -0.959 18.013 19.000 -0.046 0.000 0.823 307 A HN 0.374 nan 8.150 nan 0.000 0.442 308 V N -0.270 119.513 119.914 -0.218 0.000 2.332 308 V HA -0.329 3.791 4.120 0.000 0.000 0.248 308 V C 2.605 178.539 176.094 -0.267 0.000 1.055 308 V CA 2.471 64.600 62.300 -0.285 0.000 1.038 308 V CB -0.806 30.820 31.823 -0.327 0.000 0.651 308 V HN 0.706 nan 8.190 nan 0.000 0.450 309 M N 0.368 119.801 119.600 -0.278 0.000 2.082 309 M HA -0.229 4.251 4.480 0.000 0.000 0.258 309 M C 2.025 178.277 176.300 -0.081 0.000 1.069 309 M CA 2.018 57.210 55.300 -0.180 0.000 1.102 309 M CB -0.503 31.973 32.600 -0.208 0.000 1.336 309 M HN 0.357 nan 8.290 nan 0.000 0.404 310 E N -0.441 119.699 120.200 -0.099 0.000 2.106 310 E HA -0.133 4.217 4.350 0.000 0.000 0.192 310 E C 1.984 178.534 176.600 -0.085 0.000 0.984 310 E CA 1.085 57.443 56.400 -0.071 0.000 0.806 310 E CB -0.278 29.383 29.700 -0.066 0.000 0.750 310 E HN 0.691 nan 8.360 nan 0.000 0.458 311 A N 0.869 123.596 122.820 -0.155 0.000 1.969 311 A HA -0.089 4.231 4.320 0.000 0.000 0.218 311 A C 0.887 178.341 177.584 -0.217 0.000 1.169 311 A CA 0.701 52.608 52.037 -0.218 0.000 0.635 311 A CB -0.316 18.489 19.000 -0.324 0.000 0.810 311 A HN 0.037 nan 8.150 nan 0.000 0.445 312 F N 0.000 119.878 119.950 -0.120 0.000 2.286 312 F HA 0.000 4.527 4.527 0.000 0.000 0.279 312 F CA 0.000 57.932 58.000 -0.113 0.000 1.383 312 F CB 0.000 38.899 39.000 -0.169 0.000 1.145 312 F HN 0.000 nan 8.300 nan 0.000 0.574