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 3irx_1_A DATA FIRST_RESID 0 DATA SEQUENCE VPISPIETVP VKLKPGMDGP KVKQWPLTEE KIKALVEICT EMEKEGKISK DATA SEQUENCE IGPENPYNTP VFAIKKKDST KWRKLVDFRE LNKRTQDFWE VQLGIPHPAG DATA SEQUENCE LKKKKSVTVL DVGDAYFSVP LDEDFRKYTA FTIPSINNET PGIRYQYNVL DATA SEQUENCE PQGWKGSPAI FQSSMTKILE PFAAQNPDIV IYQYMDDLYV GSDLEIGQHR DATA SEQUENCE TKIEELRQHL LRWGLTTPDK KHQKEPPFLW MGYELHPDKW TVQPIVLPEK DATA SEQUENCE DSWTVNDIQK LVGKLNWASQ IYPGIKVRQL SKLLRGTKAL TEVIPLTEEA DATA SEQUENCE ELELAENREI LKEPVHGVYY DPSKDLIAEI QKQGQGQWTY QIYQEPFKNL DATA SEQUENCE KTGKYARMRG AHTNDVKQLT EAVQKITTES IVIWGKTPKF KLPIQKETWE DATA SEQUENCE TWWTEYWQAT WIPEWEFVNT PPLVKLWYQL EKEPIVGAET FYVDGAANRE DATA SEQUENCE TKLGKAGYVT NKGRQKVVPL TNTTNQKTEL QAIYLALQDS GLEVNIVTDS DATA SEQUENCE QYALGIIQAQ PDKSESELVN QIIEQLIKKE KVYLAWVPAH KGIGGNEQVD DATA SEQUENCE KLVSA 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 0 V HA 0.000 nan 4.120 nan 0.000 0.244 0 V C 0.000 176.065 176.094 -0.048 0.000 1.182 0 V CA 0.000 62.279 62.300 -0.036 0.000 1.235 0 V CB 0.000 31.809 31.823 -0.024 0.000 1.184 1 P HA 0.419 nan 4.420 nan 0.000 0.264 1 P C -0.478 176.759 177.300 -0.106 0.000 1.229 1 P CA 0.251 63.311 63.100 -0.068 0.000 0.780 1 P CB 0.019 31.680 31.700 -0.065 0.000 0.808 2 I N 0.033 120.544 120.570 -0.097 0.000 2.519 2 I HA 0.378 4.543 4.170 -0.009 0.000 0.287 2 I C 0.228 176.246 176.117 -0.165 0.000 1.047 2 I CA -0.363 60.852 61.300 -0.142 0.000 1.381 2 I CB 0.931 38.888 38.000 -0.073 0.000 1.417 2 I HN 0.189 nan 8.210 nan 0.000 0.540 3 S N 5.734 121.254 115.700 -0.299 0.000 2.586 3 S HA 0.626 5.090 4.470 -0.009 0.000 0.274 3 S C -2.207 172.335 174.600 -0.096 0.000 1.281 3 S CA -1.162 56.892 58.200 -0.243 0.000 1.035 3 S CB 0.473 63.443 63.200 -0.384 0.000 0.962 3 S HN 0.730 nan 8.310 nan 0.000 0.512 4 P HA 0.324 nan 4.420 nan 0.000 0.274 4 P C -0.866 176.552 177.300 0.198 0.000 1.256 4 P CA -0.543 62.612 63.100 0.092 0.000 0.795 4 P CB 0.482 32.218 31.700 0.060 0.000 1.038 5 I N 0.537 121.210 120.570 0.171 0.000 2.307 5 I HA 0.156 4.321 4.170 -0.009 0.000 0.287 5 I C 1.129 177.297 176.117 0.084 0.000 1.054 5 I CA -0.709 60.678 61.300 0.145 0.000 1.218 5 I CB 0.211 38.263 38.000 0.087 0.000 1.398 5 I HN 0.475 nan 8.210 nan 0.000 0.475 6 E N 4.341 124.590 120.200 0.082 0.000 2.892 6 E HA -0.170 4.174 4.350 -0.009 0.000 0.273 6 E C -0.080 176.546 176.600 0.043 0.000 0.921 6 E CA 0.486 56.920 56.400 0.058 0.000 0.968 6 E CB 0.627 30.357 29.700 0.049 0.000 0.941 6 E HN 0.514 nan 8.360 nan 0.000 0.492 7 T N 3.049 117.632 114.554 0.047 0.000 2.909 7 T HA 0.289 4.633 4.350 -0.009 0.000 0.289 7 T C -0.651 174.077 174.700 0.047 0.000 1.005 7 T CA -0.806 61.323 62.100 0.048 0.000 1.084 7 T CB 0.797 69.699 68.868 0.056 0.000 0.975 7 T HN 0.264 nan 8.240 nan 0.000 0.509 8 V N 8.662 128.608 119.914 0.053 0.000 2.318 8 V HA 0.344 4.458 4.120 -0.009 0.000 0.271 8 V C -1.809 174.325 176.094 0.067 0.000 1.030 8 V CA -1.773 60.565 62.300 0.063 0.000 0.844 8 V CB 0.866 32.737 31.823 0.081 0.000 1.015 8 V HN 0.814 nan 8.190 nan 0.000 0.460 9 P HA 0.094 nan 4.420 nan 0.000 0.261 9 P C -0.526 176.782 177.300 0.013 0.000 1.183 9 P CA 0.435 63.557 63.100 0.037 0.000 0.761 9 P CB 1.050 32.769 31.700 0.031 0.000 0.785 10 V N 4.422 124.308 119.914 -0.046 0.000 3.019 10 V HA 0.589 4.703 4.120 -0.009 0.000 0.317 10 V C 0.332 176.297 176.094 -0.215 0.000 1.094 10 V CA -0.603 61.586 62.300 -0.185 0.000 1.000 10 V CB 2.092 33.651 31.823 -0.440 0.000 1.060 10 V HN 0.515 nan 8.190 nan 0.000 0.443 11 K N 1.240 121.499 120.400 -0.236 0.000 2.568 11 K HA 0.607 4.922 4.320 -0.009 0.000 0.273 11 K C -1.689 174.913 176.600 0.004 0.000 0.951 11 K CA -0.778 55.484 56.287 -0.042 0.000 0.854 11 K CB 2.431 34.918 32.500 -0.023 0.000 1.424 11 K HN 0.410 nan 8.250 nan 0.000 0.427 12 L N 1.779 123.056 121.223 0.090 0.000 2.439 12 L HA 0.360 4.695 4.340 -0.009 0.000 0.259 12 L C 0.271 177.144 176.870 0.005 0.000 1.129 12 L CA -0.689 54.181 54.840 0.050 0.000 0.803 12 L CB 0.515 42.535 42.059 -0.065 0.000 1.161 12 L HN 0.385 nan 8.230 nan 0.000 0.462 13 K N 2.260 122.663 120.400 0.004 0.000 2.524 13 K HA 0.040 4.354 4.320 -0.009 0.000 0.279 13 K C -2.153 174.449 176.600 0.003 0.000 0.993 13 K CA -1.157 55.127 56.287 -0.006 0.000 1.030 13 K CB -0.108 32.394 32.500 0.003 0.000 0.891 13 K HN 0.325 nan 8.250 nan 0.000 0.488 14 P HA -0.080 nan 4.420 nan 0.000 0.261 14 P C 0.525 177.836 177.300 0.018 0.000 1.203 14 P CA 0.651 63.757 63.100 0.009 0.000 0.767 14 P CB 0.556 32.257 31.700 0.002 0.000 0.785 15 G N 2.641 111.458 108.800 0.028 0.000 2.213 15 G HA2 -0.220 3.734 3.960 -0.009 0.000 0.236 15 G HA3 -0.220 3.734 3.960 -0.009 0.000 0.236 15 G C 0.105 175.029 174.900 0.041 0.000 0.991 15 G CA -0.175 44.945 45.100 0.033 0.000 0.629 15 G HN 0.468 nan 8.290 nan 0.000 0.517 16 M N 0.335 119.958 119.600 0.039 0.000 2.471 16 M HA 0.612 5.087 4.480 -0.009 0.000 0.309 16 M C -0.092 176.242 176.300 0.057 0.000 1.186 16 M CA -0.656 54.672 55.300 0.046 0.000 1.008 16 M CB 1.336 33.959 32.600 0.038 0.000 1.551 16 M HN 0.157 nan 8.290 nan 0.000 0.477 17 D N -0.286 120.163 120.400 0.081 0.000 2.467 17 D HA 0.551 5.185 4.640 -0.009 0.000 0.245 17 D C -0.250 176.117 176.300 0.112 0.000 1.038 17 D CA -0.218 53.861 54.000 0.130 0.000 1.038 17 D CB 1.484 42.398 40.800 0.190 0.000 1.278 17 D HN 0.647 nan 8.370 nan 0.000 0.564 18 G N 0.040 108.954 108.800 0.190 0.000 2.716 18 G HA2 0.332 4.286 3.960 -0.009 0.000 0.251 18 G HA3 0.332 4.286 3.960 -0.009 0.000 0.251 18 G C -2.186 172.882 174.900 0.280 0.000 1.224 18 G CA -0.701 44.432 45.100 0.055 0.000 0.891 18 G HN 0.448 nan 8.290 nan 0.000 0.561 19 P HA 0.305 nan 4.420 nan 0.000 0.277 19 P C -0.882 176.602 177.300 0.307 0.000 1.240 19 P CA -0.320 62.937 63.100 0.260 0.000 0.798 19 P CB 1.320 33.155 31.700 0.225 0.000 0.979 20 K N 1.424 121.934 120.400 0.183 0.000 3.350 20 K HA 0.278 4.592 4.320 -0.009 0.000 0.181 20 K C -0.595 176.041 176.600 0.059 0.000 1.064 20 K CA -0.498 55.856 56.287 0.112 0.000 0.839 20 K CB 0.561 33.107 32.500 0.076 0.000 0.819 20 K HN 0.208 nan 8.250 nan 0.000 0.523 21 V N 1.614 121.566 119.914 0.063 0.000 2.644 21 V HA 0.256 4.371 4.120 -0.009 0.000 0.295 21 V C 0.732 176.795 176.094 -0.051 0.000 1.053 21 V CA -0.791 61.515 62.300 0.011 0.000 0.987 21 V CB 1.431 33.281 31.823 0.045 0.000 1.006 21 V HN 0.392 nan 8.190 nan 0.000 0.472 22 K N 2.874 123.192 120.400 -0.136 0.000 2.120 22 K HA 0.417 4.731 4.320 -0.009 0.000 0.245 22 K C -0.253 176.178 176.600 -0.281 0.000 1.024 22 K CA -0.519 55.647 56.287 -0.203 0.000 0.906 22 K CB 0.695 33.033 32.500 -0.269 0.000 1.051 22 K HN 0.540 nan 8.250 nan 0.000 0.491 23 Q N 1.076 120.729 119.800 -0.246 0.000 2.222 23 Q HA 0.241 4.576 4.340 -0.009 0.000 0.252 23 Q C -1.799 174.030 176.000 -0.286 0.000 0.926 23 Q CA -0.321 55.349 55.803 -0.223 0.000 0.899 23 Q CB 0.794 29.470 28.738 -0.103 0.000 1.250 23 Q HN 0.598 nan 8.270 nan 0.000 0.441 24 W N 5.203 126.419 121.300 -0.141 0.000 2.322 24 W HA 0.350 5.004 4.660 -0.009 0.000 0.307 24 W C -1.707 174.770 176.519 -0.070 0.000 1.220 24 W CA -1.936 55.358 57.345 -0.086 0.000 1.210 24 W CB 1.012 30.421 29.460 -0.085 0.000 1.223 24 W HN 0.540 nan 8.180 nan 0.000 0.511 25 P HA -0.009 nan 4.420 nan 0.000 0.263 25 P C -0.427 176.944 177.300 0.118 0.000 1.247 25 P CA 0.559 63.731 63.100 0.119 0.000 0.876 25 P CB 0.228 31.992 31.700 0.108 0.000 0.928 26 L N 2.969 124.234 121.223 0.069 0.000 2.456 26 L HA 0.333 4.667 4.340 -0.009 0.000 0.257 26 L C 1.664 178.547 176.870 0.022 0.000 1.162 26 L CA -0.554 54.314 54.840 0.047 0.000 0.808 26 L CB 0.335 42.399 42.059 0.007 0.000 1.136 26 L HN 0.314 nan 8.230 nan 0.000 0.466 27 T N -3.331 111.229 114.554 0.009 0.000 2.882 27 T HA 0.097 4.441 4.350 -0.009 0.000 0.287 27 T C 0.852 175.529 174.700 -0.039 0.000 1.014 27 T CA -0.609 61.489 62.100 -0.004 0.000 1.049 27 T CB 1.407 70.280 68.868 0.008 0.000 1.001 27 T HN 0.734 nan 8.240 nan 0.000 0.525 28 E N 0.658 120.839 120.200 -0.031 0.000 2.130 28 E HA -0.269 4.075 4.350 -0.009 0.000 0.196 28 E C 2.002 178.554 176.600 -0.080 0.000 0.998 28 E CA 1.994 58.368 56.400 -0.044 0.000 0.806 28 E CB -0.030 29.655 29.700 -0.026 0.000 0.738 28 E HN 0.927 nan 8.360 nan 0.000 0.459 29 E N 0.524 120.667 120.200 -0.095 0.000 2.047 29 E HA -0.216 4.128 4.350 -0.009 0.000 0.191 29 E C 1.982 178.392 176.600 -0.317 0.000 0.987 29 E CA 0.938 57.245 56.400 -0.156 0.000 0.799 29 E CB -0.249 29.389 29.700 -0.103 0.000 0.752 29 E HN 0.108 nan 8.360 nan 0.000 0.449 30 K N 0.422 120.607 120.400 -0.359 0.000 2.044 30 K HA -0.147 4.168 4.320 -0.009 0.000 0.210 30 K C 2.226 178.637 176.600 -0.315 0.000 1.049 30 K CA 1.666 57.666 56.287 -0.479 0.000 0.927 30 K CB -0.235 32.096 32.500 -0.282 0.000 0.713 30 K HN 0.197 nan 8.250 nan 0.000 0.443 31 I N 1.905 122.366 120.570 -0.182 0.000 2.264 31 I HA -0.272 3.893 4.170 -0.009 0.000 0.248 31 I C 1.962 178.005 176.117 -0.122 0.000 1.111 31 I CA 1.586 62.816 61.300 -0.117 0.000 1.382 31 I CB -0.951 37.007 38.000 -0.070 0.000 1.060 31 I HN 0.196 nan 8.210 nan 0.000 0.418 32 K N 0.724 121.036 120.400 -0.147 0.000 2.097 32 K HA -0.086 4.228 4.320 -0.009 0.000 0.205 32 K C 2.261 178.772 176.600 -0.148 0.000 1.050 32 K CA 1.394 57.608 56.287 -0.122 0.000 0.938 32 K CB -0.113 32.320 32.500 -0.112 0.000 0.718 32 K HN 0.309 nan 8.250 nan 0.000 0.442 33 A N 1.724 124.391 122.820 -0.256 0.000 1.845 33 A HA -0.142 4.172 4.320 -0.009 0.000 0.215 33 A C 2.137 179.630 177.584 -0.152 0.000 1.195 33 A CA 1.240 53.114 52.037 -0.271 0.000 0.616 33 A CB -0.795 17.852 19.000 -0.590 0.000 0.832 33 A HN 0.145 nan 8.150 nan 0.000 0.443 34 L N -0.266 120.868 121.223 -0.150 0.000 2.043 34 L HA -0.200 4.135 4.340 -0.009 0.000 0.212 34 L C 2.521 179.354 176.870 -0.062 0.000 1.075 34 L CA 1.300 56.089 54.840 -0.085 0.000 0.752 34 L CB -0.776 41.247 42.059 -0.061 0.000 0.891 34 L HN 0.262 nan 8.230 nan 0.000 0.432 35 V N -0.108 119.776 119.914 -0.051 0.000 2.358 35 V HA -0.278 3.836 4.120 -0.009 0.000 0.246 35 V C 2.490 178.567 176.094 -0.028 0.000 1.047 35 V CA 1.960 64.249 62.300 -0.020 0.000 1.035 35 V CB -0.463 31.353 31.823 -0.011 0.000 0.658 35 V HN 0.507 nan 8.190 nan 0.000 0.452 36 E N 0.184 120.360 120.200 -0.040 0.000 2.038 36 E HA -0.225 4.119 4.350 -0.009 0.000 0.195 36 E C 2.257 178.837 176.600 -0.033 0.000 1.000 36 E CA 1.770 58.153 56.400 -0.029 0.000 0.803 36 E CB -0.051 29.632 29.700 -0.027 0.000 0.750 36 E HN 0.428 nan 8.360 nan 0.000 0.448 37 I N 1.257 121.800 120.570 -0.044 0.000 2.076 37 I HA -0.320 3.845 4.170 -0.009 0.000 0.237 37 I C 2.626 178.686 176.117 -0.096 0.000 1.059 37 I CA 1.030 62.297 61.300 -0.053 0.000 1.317 37 I CB -1.598 36.373 38.000 -0.048 0.000 1.037 37 I HN 0.374 nan 8.210 nan 0.000 0.398 38 C N 0.814 120.026 119.300 -0.147 0.000 2.399 38 C HA -0.132 4.322 4.460 -0.009 0.000 0.296 38 C C 2.854 177.752 174.990 -0.154 0.000 1.415 38 C CA 1.144 59.992 59.018 -0.283 0.000 1.798 38 C CB -1.593 25.833 27.740 -0.524 0.000 1.802 38 C HN 0.577 nan 8.230 nan 0.000 0.549 39 T N 1.153 115.673 114.554 -0.056 0.000 2.852 39 T HA -0.116 4.229 4.350 -0.009 0.000 0.256 39 T C 1.810 176.503 174.700 -0.011 0.000 1.038 39 T CA 1.595 63.695 62.100 -0.000 0.000 1.141 39 T CB -0.217 68.655 68.868 0.006 0.000 0.869 39 T HN 0.823 nan 8.240 nan 0.000 0.439 40 E N 1.421 121.605 120.200 -0.027 0.000 2.072 40 E HA -0.066 4.278 4.350 -0.009 0.000 0.191 40 E C 2.182 178.758 176.600 -0.041 0.000 0.985 40 E CA 0.894 57.279 56.400 -0.025 0.000 0.801 40 E CB -0.497 29.190 29.700 -0.022 0.000 0.750 40 E HN 0.373 nan 8.360 nan 0.000 0.452 41 M N 0.915 120.470 119.600 -0.076 0.000 2.202 41 M HA -0.188 4.287 4.480 -0.009 0.000 0.262 41 M C 2.397 178.651 176.300 -0.077 0.000 1.063 41 M CA 1.822 57.055 55.300 -0.111 0.000 1.097 41 M CB -0.206 32.288 32.600 -0.177 0.000 1.382 41 M HN 0.230 nan 8.290 nan 0.000 0.413 42 E N 0.222 120.400 120.200 -0.038 0.000 2.152 42 E HA -0.167 4.178 4.350 -0.009 0.000 0.192 42 E C 1.818 178.424 176.600 0.010 0.000 0.983 42 E CA 0.797 57.208 56.400 0.019 0.000 0.818 42 E CB 0.317 30.078 29.700 0.101 0.000 0.758 42 E HN 0.247 nan 8.360 nan 0.000 0.467 43 K N 0.983 121.384 120.400 0.001 0.000 2.001 43 K HA -0.140 4.175 4.320 -0.009 0.000 0.208 43 K C 2.016 178.617 176.600 0.002 0.000 1.048 43 K CA 1.398 57.687 56.287 0.003 0.000 0.932 43 K CB -0.501 32.000 32.500 0.001 0.000 0.715 43 K HN 0.264 nan 8.250 nan 0.000 0.437 44 E N -0.706 119.490 120.200 -0.007 0.000 2.049 44 E HA -0.183 4.161 4.350 -0.009 0.000 0.198 44 E C 1.281 177.887 176.600 0.009 0.000 1.007 44 E CA 1.561 57.960 56.400 -0.001 0.000 0.809 44 E CB -0.020 29.669 29.700 -0.018 0.000 0.749 44 E HN 0.591 nan 8.360 nan 0.000 0.450 45 G N -0.734 108.066 108.800 0.002 0.000 2.977 45 G HA2 -0.156 3.799 3.960 -0.009 0.000 0.211 45 G HA3 -0.156 3.799 3.960 -0.009 0.000 0.211 45 G C 0.866 175.777 174.900 0.019 0.000 0.994 45 G CA 0.228 45.340 45.100 0.020 0.000 0.795 45 G HN -0.003 nan 8.290 nan 0.000 0.518 46 K N 0.641 121.029 120.400 -0.019 0.000 2.049 46 K HA -0.052 4.262 4.320 -0.009 0.000 0.219 46 K C 1.591 178.175 176.600 -0.025 0.000 1.056 46 K CA 2.249 58.509 56.287 -0.045 0.000 0.946 46 K CB -0.300 32.083 32.500 -0.195 0.000 0.723 46 K HN 0.840 nan 8.250 nan 0.000 0.453 47 I N -5.444 115.081 120.570 -0.074 0.000 3.445 47 I HA 0.532 4.697 4.170 -0.009 0.000 0.303 47 I C -0.701 175.443 176.117 0.046 0.000 1.129 47 I CA -1.080 60.187 61.300 -0.056 0.000 0.989 47 I CB 2.519 40.414 38.000 -0.175 0.000 1.314 47 I HN -0.252 nan 8.210 nan 0.000 0.488 48 S N -0.031 115.726 115.700 0.095 0.000 2.537 48 S HA 0.384 4.848 4.470 -0.009 0.000 0.271 48 S C -1.148 173.419 174.600 -0.055 0.000 1.148 48 S CA -0.971 57.259 58.200 0.049 0.000 0.868 48 S CB 2.030 65.233 63.200 0.005 0.000 1.115 48 S HN 0.495 nan 8.310 nan 0.000 0.461 49 K N 1.869 122.134 120.400 -0.226 0.000 2.202 49 K HA 0.542 4.857 4.320 -0.009 0.000 0.264 49 K C -0.131 176.302 176.600 -0.279 0.000 1.010 49 K CA -0.210 55.797 56.287 -0.467 0.000 0.940 49 K CB 0.397 32.615 32.500 -0.470 0.000 0.983 49 K HN 0.630 nan 8.250 nan 0.000 0.475 50 I N -2.359 118.035 120.570 -0.293 0.000 2.934 50 I HA 0.537 4.702 4.170 -0.009 0.000 0.306 50 I C 0.265 176.277 176.117 -0.175 0.000 1.110 50 I CA -1.101 60.086 61.300 -0.188 0.000 1.019 50 I CB 1.907 39.817 38.000 -0.149 0.000 1.227 50 I HN 0.589 nan 8.210 nan 0.000 0.434 51 G N 1.981 110.704 108.800 -0.129 0.000 2.489 51 G HA2 0.414 4.368 3.960 -0.009 0.000 0.271 51 G HA3 0.414 4.368 3.960 -0.009 0.000 0.271 51 G C -1.723 173.111 174.900 -0.109 0.000 1.427 51 G CA -0.781 44.250 45.100 -0.114 0.000 1.057 51 G HN 0.658 nan 8.290 nan 0.000 0.532 52 P HA 0.126 nan 4.420 nan 0.000 0.249 52 P C 0.582 177.827 177.300 -0.091 0.000 1.229 52 P CA 0.448 63.493 63.100 -0.091 0.000 0.788 52 P CB 0.581 32.233 31.700 -0.080 0.000 1.072 53 E N 0.638 120.786 120.200 -0.087 0.000 2.007 53 E HA -0.114 4.230 4.350 -0.009 0.000 0.194 53 E C 1.214 177.748 176.600 -0.110 0.000 0.999 53 E CA 0.724 57.072 56.400 -0.086 0.000 0.811 53 E CB -1.175 28.483 29.700 -0.070 0.000 0.762 53 E HN 0.154 nan 8.360 nan 0.000 0.450 54 N N 2.055 120.696 118.700 -0.099 0.000 2.394 54 N HA -0.070 4.664 4.740 -0.009 0.000 0.277 54 N C -1.763 173.641 175.510 -0.176 0.000 1.346 54 N CA -0.290 52.699 53.050 -0.101 0.000 0.910 54 N CB 0.722 39.184 38.487 -0.041 0.000 1.201 54 N HN 0.046 nan 8.380 nan 0.000 0.488 55 P HA -0.021 nan 4.420 nan 0.000 0.240 55 P C -0.440 176.620 177.300 -0.401 0.000 1.190 55 P CA 0.450 63.308 63.100 -0.403 0.000 0.781 55 P CB 0.122 31.525 31.700 -0.495 0.000 0.931 56 Y N 1.209 121.494 120.300 -0.024 0.000 2.359 56 Y HA 0.410 4.955 4.550 -0.009 0.000 0.330 56 Y C 0.957 176.874 175.900 0.028 0.000 1.143 56 Y CA -0.264 57.847 58.100 0.017 0.000 1.318 56 Y CB 0.136 38.610 38.460 0.023 0.000 1.234 56 Y HN -0.093 nan 8.280 nan 0.000 0.522 57 N N 0.250 119.068 118.700 0.197 0.000 2.324 57 N HA 0.487 5.222 4.740 -0.009 0.000 0.285 57 N C -1.785 173.816 175.510 0.150 0.000 1.076 57 N CA -0.512 52.623 53.050 0.141 0.000 0.864 57 N CB 1.583 40.104 38.487 0.057 0.000 1.632 57 N HN 0.529 nan 8.380 nan 0.000 0.478 58 T N 3.082 117.734 114.554 0.164 0.000 2.824 58 T HA 0.524 4.868 4.350 -0.009 0.000 0.282 58 T C -2.689 172.036 174.700 0.041 0.000 0.993 58 T CA -1.075 61.088 62.100 0.104 0.000 0.967 58 T CB 1.823 70.735 68.868 0.073 0.000 0.960 58 T HN 0.340 nan 8.240 nan 0.000 0.441 59 P HA 0.240 nan 4.420 nan 0.000 0.268 59 P C -1.013 176.170 177.300 -0.195 0.000 1.208 59 P CA -0.344 62.712 63.100 -0.073 0.000 0.777 59 P CB 0.553 32.311 31.700 0.097 0.000 0.875 60 V N 3.854 123.537 119.914 -0.386 0.000 2.808 60 V HA 0.641 4.755 4.120 -0.009 0.000 0.308 60 V C -1.445 174.332 176.094 -0.528 0.000 1.099 60 V CA -0.461 61.630 62.300 -0.348 0.000 0.920 60 V CB 0.873 32.562 31.823 -0.223 0.000 1.014 60 V HN 0.314 nan 8.190 nan 0.000 0.425 61 F N 3.871 123.813 119.950 -0.013 0.000 2.740 61 F HA 0.988 5.510 4.527 -0.009 0.000 0.357 61 F C 0.347 176.155 175.800 0.014 0.000 1.141 61 F CA -0.359 57.647 58.000 0.011 0.000 1.044 61 F CB 1.972 40.972 39.000 -0.000 0.000 1.430 61 F HN 0.733 nan 8.300 nan 0.000 0.518 62 A N 1.001 123.996 122.820 0.292 0.000 2.459 62 A HA 0.811 5.125 4.320 -0.009 0.000 0.296 62 A C -1.802 176.045 177.584 0.439 0.000 1.039 62 A CA -0.371 51.827 52.037 0.268 0.000 0.698 62 A CB 0.928 19.995 19.000 0.112 0.000 1.261 62 A HN 0.507 nan 8.150 nan 0.000 0.405 63 I N 1.001 121.820 120.570 0.414 0.000 2.608 63 I HA 0.484 4.648 4.170 -0.009 0.000 0.295 63 I C 0.003 176.152 176.117 0.054 0.000 1.049 63 I CA -0.362 61.101 61.300 0.271 0.000 1.063 63 I CB 2.374 40.415 38.000 0.069 0.000 1.248 63 I HN 0.632 nan 8.210 nan 0.000 0.424 64 K N 5.179 125.260 120.400 -0.530 0.000 2.334 64 K HA 0.307 4.621 4.320 -0.009 0.000 0.265 64 K C -0.226 176.075 176.600 -0.499 0.000 1.039 64 K CA -0.722 54.981 56.287 -0.973 0.000 0.920 64 K CB 0.653 31.882 32.500 -2.117 0.000 1.160 64 K HN 0.539 nan 8.250 nan 0.000 0.451 65 K N 4.065 124.281 120.400 -0.306 0.000 2.405 65 K HA -0.063 4.251 4.320 -0.009 0.000 0.276 65 K C -0.518 175.959 176.600 -0.205 0.000 1.099 65 K CA 0.075 56.244 56.287 -0.195 0.000 1.120 65 K CB 0.326 32.748 32.500 -0.131 0.000 0.877 65 K HN 0.311 nan 8.250 nan 0.000 0.472 66 K N 3.730 124.027 120.400 -0.172 0.000 2.569 66 K HA -0.132 4.182 4.320 -0.009 0.000 0.280 66 K C -0.414 176.117 176.600 -0.116 0.000 0.984 66 K CA 1.018 57.218 56.287 -0.144 0.000 1.064 66 K CB 0.113 32.549 32.500 -0.106 0.000 0.866 66 K HN 0.716 nan 8.250 nan 0.000 0.492 67 D N 0.852 121.187 120.400 -0.107 0.000 2.708 67 D HA -0.174 4.460 4.640 -0.009 0.000 0.236 67 D C -1.076 175.176 176.300 -0.079 0.000 1.146 67 D CA 1.069 55.022 54.000 -0.079 0.000 0.662 67 D CB -0.998 39.767 40.800 -0.058 0.000 1.059 67 D HN 0.356 nan 8.370 nan 0.000 0.428 68 S N -0.895 114.741 115.700 -0.107 0.000 2.566 68 S HA 0.421 4.885 4.470 -0.009 0.000 0.273 68 S C -0.055 174.474 174.600 -0.118 0.000 1.157 68 S CA -0.785 57.358 58.200 -0.096 0.000 0.938 68 S CB 2.138 65.279 63.200 -0.098 0.000 1.087 68 S HN 0.058 nan 8.310 nan 0.000 0.474 69 T N 3.332 117.845 114.554 -0.069 0.000 2.899 69 T HA 0.502 4.846 4.350 -0.009 0.000 0.295 69 T C 0.116 174.799 174.700 -0.028 0.000 1.033 69 T CA -0.129 61.945 62.100 -0.044 0.000 1.084 69 T CB 0.326 69.192 68.868 -0.003 0.000 0.979 69 T HN 0.753 nan 8.240 nan 0.000 0.532 70 K N -0.014 120.409 120.400 0.039 0.000 1.154 70 K HA -0.148 4.167 4.320 -0.009 0.000 0.809 70 K C -1.592 175.079 176.600 0.118 0.000 2.382 70 K CA 0.313 56.703 56.287 0.170 0.000 1.525 70 K CB -0.390 32.181 32.500 0.118 0.000 2.768 70 K HN 0.608 nan 8.250 nan 0.000 0.182 71 W N 0.137 121.438 121.300 0.002 0.000 3.207 71 W HA 0.681 5.335 4.660 -0.009 0.000 0.326 71 W C -0.332 176.188 176.519 0.002 0.000 1.190 71 W CA -0.565 56.781 57.345 0.002 0.000 1.011 71 W CB 0.951 30.414 29.460 0.005 0.000 1.511 71 W HN 0.462 nan 8.180 nan 0.000 0.606 72 R N 1.014 121.688 120.500 0.289 0.000 2.535 72 R HA 0.265 4.599 4.340 -0.009 0.000 0.274 72 R C -0.626 175.763 176.300 0.149 0.000 1.090 72 R CA -1.099 55.098 56.100 0.160 0.000 0.930 72 R CB 2.598 32.960 30.300 0.104 0.000 1.223 72 R HN 0.529 nan 8.270 nan 0.000 0.441 73 K N 2.437 122.889 120.400 0.086 0.000 2.258 73 K HA 0.293 4.607 4.320 -0.009 0.000 0.264 73 K C -0.465 176.172 176.600 0.061 0.000 1.007 73 K CA -0.462 55.854 56.287 0.049 0.000 0.941 73 K CB 0.935 33.406 32.500 -0.048 0.000 0.966 73 K HN 0.275 nan 8.250 nan 0.000 0.480 74 L N 3.800 125.068 121.223 0.074 0.000 2.485 74 L HA 0.266 4.601 4.340 -0.009 0.000 0.260 74 L C -1.288 175.627 176.870 0.075 0.000 0.998 74 L CA -0.730 54.164 54.840 0.090 0.000 0.883 74 L CB 1.541 43.669 42.059 0.115 0.000 1.196 74 L HN 0.597 nan 8.230 nan 0.000 0.443 75 V N 3.317 123.183 119.914 -0.079 0.000 2.686 75 V HA 0.143 4.257 4.120 -0.009 0.000 0.295 75 V C 0.156 176.093 176.094 -0.262 0.000 1.055 75 V CA -0.309 61.813 62.300 -0.297 0.000 1.050 75 V CB 1.522 32.977 31.823 -0.614 0.000 0.984 75 V HN 0.711 nan 8.190 nan 0.000 0.482 76 D N 2.783 123.074 120.400 -0.182 0.000 2.467 76 D HA 0.308 4.943 4.640 -0.009 0.000 0.220 76 D C 0.158 176.418 176.300 -0.067 0.000 1.103 76 D CA -0.241 53.760 54.000 0.001 0.000 0.886 76 D CB 0.229 41.197 40.800 0.280 0.000 1.025 76 D HN 0.399 nan 8.370 nan 0.000 0.514 77 F N 1.985 122.038 119.950 0.171 0.000 2.731 77 F HA 0.218 4.740 4.527 -0.009 0.000 0.304 77 F C 2.214 178.122 175.800 0.180 0.000 1.133 77 F CA -0.507 57.606 58.000 0.188 0.000 1.380 77 F CB 0.141 39.282 39.000 0.234 0.000 1.079 77 F HN 0.262 nan 8.300 nan 0.000 0.550 78 R N 1.099 121.771 120.500 0.286 0.000 2.140 78 R HA -0.262 4.072 4.340 -0.009 0.000 0.250 78 R C 2.126 178.548 176.300 0.203 0.000 1.150 78 R CA 1.928 58.155 56.100 0.211 0.000 0.966 78 R CB -0.208 30.192 30.300 0.166 0.000 0.869 78 R HN 0.190 nan 8.270 nan 0.000 0.445 79 E N -0.590 119.740 120.200 0.216 0.000 2.112 79 E HA -0.081 4.264 4.350 -0.009 0.000 0.190 79 E C 1.629 178.356 176.600 0.212 0.000 0.979 79 E CA 0.711 57.224 56.400 0.189 0.000 0.814 79 E CB -0.238 29.565 29.700 0.173 0.000 0.762 79 E HN 0.274 nan 8.360 nan 0.000 0.460 80 L N 0.860 122.259 121.223 0.293 0.000 2.141 80 L HA -0.082 4.252 4.340 -0.009 0.000 0.209 80 L C 1.409 178.470 176.870 0.318 0.000 1.094 80 L CA 1.603 56.630 54.840 0.310 0.000 0.763 80 L CB -0.619 41.698 42.059 0.430 0.000 0.908 80 L HN 0.092 nan 8.230 nan 0.000 0.437 81 N N 0.409 119.292 118.700 0.304 0.000 2.120 81 N HA -0.170 4.565 4.740 -0.009 0.000 0.188 81 N C 1.482 177.069 175.510 0.129 0.000 1.024 81 N CA 1.365 54.531 53.050 0.193 0.000 0.852 81 N CB -0.277 38.294 38.487 0.139 0.000 1.003 81 N HN 0.441 nan 8.380 nan 0.000 0.424 82 K N 0.593 121.069 120.400 0.126 0.000 2.574 82 K HA 0.059 4.373 4.320 -0.009 0.000 0.193 82 K C 0.692 177.341 176.600 0.083 0.000 1.035 82 K CA 0.474 56.815 56.287 0.090 0.000 0.982 82 K CB 0.199 32.752 32.500 0.088 0.000 0.795 82 K HN 0.166 nan 8.250 nan 0.000 0.491 83 R N -0.306 120.256 120.500 0.104 0.000 2.590 83 R HA 0.117 4.452 4.340 -0.009 0.000 0.410 83 R C -0.431 175.928 176.300 0.098 0.000 1.010 83 R CA -0.082 56.066 56.100 0.080 0.000 1.155 83 R CB 1.323 31.662 30.300 0.066 0.000 1.455 83 R HN -0.074 nan 8.270 nan 0.000 0.567 84 T N 1.492 116.127 114.554 0.135 0.000 2.925 84 T HA 0.172 4.516 4.350 -0.009 0.000 0.285 84 T C 0.137 174.849 174.700 0.020 0.000 1.021 84 T CA -0.738 61.465 62.100 0.172 0.000 1.042 84 T CB 1.849 70.903 68.868 0.311 0.000 1.037 84 T HN 0.184 nan 8.240 nan 0.000 0.481 85 Q N 1.403 121.153 119.800 -0.084 0.000 2.841 85 Q HA 0.245 4.580 4.340 -0.009 0.000 0.198 85 Q C -0.961 174.835 176.000 -0.340 0.000 1.135 85 Q CA -0.375 55.289 55.803 -0.232 0.000 1.167 85 Q CB 0.302 28.829 28.738 -0.351 0.000 1.288 85 Q HN 0.368 nan 8.270 nan 0.000 0.670 86 D N -0.548 119.631 120.400 -0.368 0.000 2.229 86 D HA 0.464 5.098 4.640 -0.009 0.000 0.249 86 D C -1.181 174.817 176.300 -0.502 0.000 1.027 86 D CA -0.205 53.627 54.000 -0.280 0.000 0.923 86 D CB 0.731 41.459 40.800 -0.121 0.000 1.174 86 D HN 0.342 nan 8.370 nan 0.000 0.443 87 F N 0.041 119.948 119.950 -0.072 0.000 2.593 87 F HA 0.271 4.793 4.527 -0.009 0.000 0.320 87 F C 0.023 175.841 175.800 0.031 0.000 1.060 87 F CA -1.230 56.752 58.000 -0.031 0.000 0.940 87 F CB 1.401 40.336 39.000 -0.109 0.000 1.268 87 F HN 0.284 nan 8.300 nan 0.000 0.475 88 W N 4.310 125.685 121.300 0.126 0.000 2.598 88 W HA 0.139 4.794 4.660 -0.009 0.000 0.396 88 W C -0.508 176.044 176.519 0.054 0.000 1.142 88 W CA -0.423 56.957 57.345 0.059 0.000 1.568 88 W CB 0.314 29.797 29.460 0.039 0.000 1.637 88 W HN 0.465 nan 8.180 nan 0.000 0.417 89 E N 4.093 124.006 120.200 -0.477 0.000 2.161 89 E HA -0.061 4.283 4.350 -0.009 0.000 0.263 89 E C 0.710 176.914 176.600 -0.660 0.000 1.185 89 E CA 0.155 56.294 56.400 -0.434 0.000 0.938 89 E CB 1.483 31.004 29.700 -0.299 0.000 1.023 89 E HN 0.390 nan 8.360 nan 0.000 0.433 90 V N 3.676 123.343 119.914 -0.412 0.000 3.646 90 V HA -0.044 4.071 4.120 -0.009 0.000 0.277 90 V C 0.943 176.991 176.094 -0.076 0.000 1.274 90 V CA 0.606 62.778 62.300 -0.214 0.000 1.164 90 V CB 0.017 31.893 31.823 0.089 0.000 0.926 90 V HN 0.399 nan 8.190 nan 0.000 0.442 91 Q N 1.548 121.288 119.800 -0.100 0.000 2.579 91 Q HA 0.206 4.540 4.340 -0.009 0.000 0.344 91 Q C -0.737 175.262 176.000 -0.003 0.000 0.997 91 Q CA -0.288 55.513 55.803 -0.003 0.000 0.991 91 Q CB 0.275 28.998 28.738 -0.026 0.000 1.279 91 Q HN 0.660 nan 8.270 nan 0.000 0.420 92 L N -1.821 119.383 121.223 -0.032 0.000 2.264 92 L HA 0.795 5.130 4.340 -0.009 0.000 0.287 92 L C 0.439 177.330 176.870 0.035 0.000 1.039 92 L CA -0.543 54.280 54.840 -0.028 0.000 0.829 92 L CB 0.802 42.802 42.059 -0.097 0.000 1.211 92 L HN 0.194 nan 8.230 nan 0.000 0.427 93 G N 3.082 111.917 108.800 0.058 0.000 2.764 93 G HA2 0.065 4.020 3.960 -0.009 0.000 0.686 93 G HA3 0.065 4.020 3.960 -0.009 0.000 0.686 93 G C -0.521 174.448 174.900 0.116 0.000 1.258 93 G CA -0.231 44.914 45.100 0.074 0.000 0.846 93 G HN 1.135 nan 8.290 nan 0.000 0.596 94 I N 0.298 120.929 120.570 0.102 0.000 2.947 94 I HA 0.893 5.057 4.170 -0.009 0.000 0.314 94 I C -1.594 174.575 176.117 0.087 0.000 1.028 94 I CA -2.710 58.667 61.300 0.128 0.000 1.077 94 I CB -0.149 37.890 38.000 0.065 0.000 1.274 94 I HN 0.421 nan 8.210 nan 0.000 0.485 95 P HA 0.207 nan 4.420 nan 0.000 0.272 95 P C -0.927 176.318 177.300 -0.092 0.000 1.254 95 P CA 0.199 63.224 63.100 -0.125 0.000 0.795 95 P CB 0.156 31.622 31.700 -0.390 0.000 1.022 96 H N 0.546 119.429 119.070 -0.313 0.000 2.589 96 H HA 0.217 4.768 4.556 -0.009 0.000 0.335 96 H C -1.967 172.984 175.328 -0.629 0.000 1.019 96 H CA -2.177 53.611 56.048 -0.434 0.000 1.213 96 H CB 1.632 31.139 29.762 -0.425 0.000 1.472 96 H HN 0.146 nan 8.280 nan 0.000 0.508 97 P HA -0.263 nan 4.420 nan 0.000 0.222 97 P C 1.182 178.190 177.300 -0.488 0.000 1.159 97 P CA 2.741 65.321 63.100 -0.867 0.000 0.920 97 P CB -0.011 30.710 31.700 -1.632 0.000 0.793 98 A N -1.058 121.477 122.820 -0.475 0.000 2.194 98 A HA -0.081 4.233 4.320 -0.009 0.000 0.220 98 A C 2.231 179.889 177.584 0.124 0.000 1.162 98 A CA 1.903 53.947 52.037 0.012 0.000 0.674 98 A CB -1.553 17.526 19.000 0.130 0.000 0.789 98 A HN 0.370 nan 8.150 nan 0.000 0.470 99 G N -1.240 107.460 108.800 -0.166 0.000 2.986 99 G HA2 0.381 4.336 3.960 -0.009 0.000 0.213 99 G HA3 0.381 4.336 3.960 -0.009 0.000 0.213 99 G C 0.549 175.446 174.900 -0.006 0.000 1.156 99 G CA -0.304 44.653 45.100 -0.238 0.000 0.763 99 G HN 0.390 nan 8.290 nan 0.000 0.547 100 L N 0.482 121.676 121.223 -0.048 0.000 2.466 100 L HA 0.405 4.740 4.340 -0.009 0.000 0.257 100 L C 0.234 177.071 176.870 -0.054 0.000 1.189 100 L CA -0.483 54.265 54.840 -0.153 0.000 0.813 100 L CB 0.895 42.712 42.059 -0.402 0.000 1.118 100 L HN 0.125 nan 8.230 nan 0.000 0.471 101 K N 0.245 120.556 120.400 -0.147 0.000 2.345 101 K HA 0.468 4.782 4.320 -0.009 0.000 0.255 101 K C -1.118 175.349 176.600 -0.222 0.000 0.934 101 K CA -1.315 54.919 56.287 -0.088 0.000 0.801 101 K CB 1.658 34.143 32.500 -0.026 0.000 1.137 101 K HN 0.241 nan 8.250 nan 0.000 0.424 102 K N 1.749 122.040 120.400 -0.181 0.000 2.494 102 K HA 0.076 4.390 4.320 -0.009 0.000 0.273 102 K C -0.478 176.071 176.600 -0.085 0.000 0.970 102 K CA 0.240 56.439 56.287 -0.146 0.000 0.963 102 K CB 0.272 32.812 32.500 0.068 0.000 0.913 102 K HN 0.468 nan 8.250 nan 0.000 0.502 103 K N 1.674 122.036 120.400 -0.063 0.000 2.464 103 K HA 0.223 4.537 4.320 -0.009 0.000 0.253 103 K C 0.208 176.799 176.600 -0.015 0.000 0.933 103 K CA -0.748 55.517 56.287 -0.035 0.000 0.801 103 K CB 1.847 34.323 32.500 -0.041 0.000 1.271 103 K HN 0.541 nan 8.250 nan 0.000 0.430 104 K N 0.476 120.866 120.400 -0.017 0.000 2.148 104 K HA 0.027 4.342 4.320 -0.009 0.000 0.204 104 K C 0.075 176.641 176.600 -0.057 0.000 1.050 104 K CA 0.947 57.222 56.287 -0.019 0.000 0.942 104 K CB 0.221 32.713 32.500 -0.013 0.000 0.724 104 K HN 0.401 nan 8.250 nan 0.000 0.446 105 S N 0.178 115.803 115.700 -0.125 0.000 2.548 105 S HA 0.436 4.901 4.470 -0.009 0.000 0.276 105 S C -1.017 173.425 174.600 -0.263 0.000 1.129 105 S CA -0.912 57.116 58.200 -0.287 0.000 0.931 105 S CB 2.814 65.632 63.200 -0.636 0.000 1.068 105 S HN -0.143 nan 8.310 nan 0.000 0.480 106 V N 2.641 122.471 119.914 -0.140 0.000 2.567 106 V HA 0.516 4.630 4.120 -0.009 0.000 0.298 106 V C -0.399 175.733 176.094 0.063 0.000 1.047 106 V CA -0.492 61.815 62.300 0.011 0.000 0.880 106 V CB 1.894 33.749 31.823 0.053 0.000 1.009 106 V HN 0.971 nan 8.190 nan 0.000 0.429 107 T N 3.584 118.232 114.554 0.157 0.000 2.950 107 T HA 0.759 5.104 4.350 -0.009 0.000 0.288 107 T C -0.518 174.193 174.700 0.017 0.000 1.035 107 T CA -0.648 61.517 62.100 0.110 0.000 1.028 107 T CB 2.270 71.252 68.868 0.190 0.000 1.109 107 T HN 0.326 nan 8.240 nan 0.000 0.514 108 V N 2.403 122.275 119.914 -0.070 0.000 2.531 108 V HA 0.468 4.582 4.120 -0.009 0.000 0.301 108 V C -0.541 175.452 176.094 -0.168 0.000 1.034 108 V CA -0.808 61.382 62.300 -0.184 0.000 0.865 108 V CB 1.505 33.187 31.823 -0.235 0.000 0.995 108 V HN 0.673 nan 8.190 nan 0.000 0.424 109 L N 3.473 124.582 121.223 -0.190 0.000 2.331 109 L HA 0.604 4.938 4.340 -0.009 0.000 0.275 109 L C -0.366 176.417 176.870 -0.144 0.000 1.022 109 L CA -0.475 54.284 54.840 -0.134 0.000 0.812 109 L CB 1.944 43.940 42.059 -0.104 0.000 1.257 109 L HN 0.594 nan 8.230 nan 0.000 0.435 110 D N 2.203 122.547 120.400 -0.092 0.000 2.454 110 D HA 0.194 4.828 4.640 -0.009 0.000 0.225 110 D C 0.226 176.511 176.300 -0.025 0.000 1.081 110 D CA -0.309 53.651 54.000 -0.068 0.000 0.864 110 D CB 1.803 42.572 40.800 -0.052 0.000 1.040 110 D HN 0.307 nan 8.370 nan 0.000 0.517 111 V N 2.164 122.079 119.914 0.001 0.000 3.249 111 V HA 0.404 4.518 4.120 -0.009 0.000 0.338 111 V C 1.617 177.776 176.094 0.109 0.000 1.363 111 V CA 0.274 62.618 62.300 0.072 0.000 1.205 111 V CB 0.339 32.228 31.823 0.111 0.000 1.164 111 V HN 0.430 nan 8.190 nan 0.000 0.458 112 G N 0.312 109.120 108.800 0.014 0.000 2.422 112 G HA2 -0.195 3.759 3.960 -0.009 0.000 0.218 112 G HA3 -0.195 3.759 3.960 -0.009 0.000 0.218 112 G C 1.063 175.953 174.900 -0.017 0.000 1.140 112 G CA 0.933 45.993 45.100 -0.066 0.000 0.775 112 G HN 0.504 nan 8.290 nan 0.000 0.545 113 D N 0.479 120.908 120.400 0.049 0.000 2.350 113 D HA 0.078 4.712 4.640 -0.009 0.000 0.216 113 D C 2.308 178.702 176.300 0.156 0.000 0.968 113 D CA 0.811 54.873 54.000 0.104 0.000 0.894 113 D CB 0.006 40.858 40.800 0.087 0.000 0.909 113 D HN 0.313 nan 8.370 nan 0.000 0.520 114 A N -1.082 121.842 122.820 0.173 0.000 2.423 114 A HA 0.023 4.337 4.320 -0.009 0.000 0.246 114 A C 1.343 179.115 177.584 0.314 0.000 1.278 114 A CA -0.344 51.834 52.037 0.235 0.000 0.903 114 A CB -0.457 18.677 19.000 0.224 0.000 0.997 114 A HN 0.211 nan 8.150 nan 0.000 0.510 115 Y N -1.116 119.144 120.300 -0.066 0.000 2.509 115 Y HA 0.014 4.558 4.550 -0.009 0.000 0.293 115 Y C 1.152 176.872 175.900 -0.300 0.000 1.133 115 Y CA 1.486 59.332 58.100 -0.423 0.000 1.283 115 Y CB -0.123 37.813 38.460 -0.873 0.000 1.001 115 Y HN 0.428 nan 8.280 nan 0.000 0.555 116 F N -2.738 117.302 119.950 0.151 0.000 2.720 116 F HA 0.079 4.600 4.527 -0.009 0.000 0.301 116 F C 1.989 177.850 175.800 0.101 0.000 1.103 116 F CA 0.021 58.093 58.000 0.121 0.000 1.291 116 F CB 0.185 39.271 39.000 0.143 0.000 1.086 116 F HN -0.258 nan 8.300 nan 0.000 0.592 117 S N 0.152 116.013 115.700 0.268 0.000 2.660 117 S HA 0.058 4.522 4.470 -0.009 0.000 0.223 117 S C 0.525 175.211 174.600 0.144 0.000 0.963 117 S CA 0.220 58.533 58.200 0.189 0.000 0.932 117 S CB -0.230 63.068 63.200 0.163 0.000 0.775 117 S HN -0.088 nan 8.310 nan 0.000 0.531 118 V N 5.227 125.220 119.914 0.132 0.000 2.318 118 V HA 0.255 4.370 4.120 -0.009 0.000 0.271 118 V C -1.985 174.159 176.094 0.083 0.000 1.030 118 V CA -2.275 60.071 62.300 0.076 0.000 0.844 118 V CB 0.704 32.546 31.823 0.032 0.000 1.015 118 V HN 0.174 nan 8.190 nan 0.000 0.460 119 P HA 0.037 nan 4.420 nan 0.000 0.269 119 P C -0.550 176.794 177.300 0.073 0.000 1.211 119 P CA -0.138 63.014 63.100 0.087 0.000 0.781 119 P CB 1.332 33.079 31.700 0.078 0.000 0.877 120 L N 1.389 122.660 121.223 0.080 0.000 2.331 120 L HA 0.532 4.867 4.340 -0.009 0.000 0.268 120 L C -0.153 176.765 176.870 0.080 0.000 1.015 120 L CA -0.778 54.100 54.840 0.064 0.000 0.807 120 L CB 0.867 42.955 42.059 0.049 0.000 1.293 120 L HN 0.213 nan 8.230 nan 0.000 0.451 121 D N 0.873 121.326 120.400 0.089 0.000 2.425 121 D HA 0.027 4.662 4.640 -0.009 0.000 0.247 121 D C 0.823 177.211 176.300 0.146 0.000 1.147 121 D CA 0.278 54.345 54.000 0.112 0.000 0.879 121 D CB 1.257 42.122 40.800 0.107 0.000 1.179 121 D HN 0.645 nan 8.370 nan 0.000 0.456 122 E N 2.378 122.647 120.200 0.114 0.000 2.038 122 E HA -0.200 4.144 4.350 -0.009 0.000 0.195 122 E C 0.500 177.171 176.600 0.119 0.000 1.000 122 E CA 1.570 58.030 56.400 0.100 0.000 0.803 122 E CB -0.069 29.675 29.700 0.074 0.000 0.750 122 E HN 0.503 nan 8.360 nan 0.000 0.448 123 D N -0.962 119.525 120.400 0.146 0.000 2.355 123 D HA -0.050 4.584 4.640 -0.009 0.000 0.253 123 D C 0.298 176.779 176.300 0.303 0.000 1.187 123 D CA 0.290 54.391 54.000 0.168 0.000 0.900 123 D CB -0.066 40.832 40.800 0.162 0.000 0.915 123 D HN 0.210 nan 8.370 nan 0.000 0.516 124 F N -0.067 119.944 119.950 0.102 0.000 2.856 124 F HA 0.174 4.695 4.527 -0.009 0.000 0.338 124 F C 1.826 177.686 175.800 0.100 0.000 1.005 124 F CA -0.223 57.904 58.000 0.212 0.000 1.155 124 F CB 0.435 39.514 39.000 0.132 0.000 1.010 124 F HN -0.264 nan 8.300 nan 0.000 0.587 125 R N 1.209 121.768 120.500 0.099 0.000 2.117 125 R HA -0.211 4.123 4.340 -0.009 0.000 0.243 125 R C 1.925 178.185 176.300 -0.067 0.000 1.143 125 R CA 1.910 58.031 56.100 0.034 0.000 0.968 125 R CB -0.662 29.677 30.300 0.065 0.000 0.863 125 R HN 0.355 nan 8.270 nan 0.000 0.444 126 K N -0.245 120.037 120.400 -0.197 0.000 2.585 126 K HA -0.147 4.168 4.320 -0.009 0.000 0.194 126 K C 0.553 176.881 176.600 -0.453 0.000 1.037 126 K CA 1.336 57.450 56.287 -0.288 0.000 0.964 126 K CB -0.009 32.282 32.500 -0.349 0.000 0.787 126 K HN 0.261 nan 8.250 nan 0.000 0.488 127 Y N 1.415 121.506 120.300 -0.348 0.000 2.449 127 Y HA 0.053 4.597 4.550 -0.009 0.000 0.254 127 Y C 1.533 177.339 175.900 -0.158 0.000 1.140 127 Y CA 0.549 58.363 58.100 -0.476 0.000 1.272 127 Y CB 0.763 38.650 38.460 -0.955 0.000 1.114 127 Y HN 0.234 nan 8.280 nan 0.000 0.525 128 T N -2.104 112.506 114.554 0.094 0.000 3.273 128 T HA 0.574 4.918 4.350 -0.009 0.000 0.254 128 T C 0.649 175.642 174.700 0.488 0.000 1.002 128 T CA -0.208 62.113 62.100 0.368 0.000 0.913 128 T CB -0.525 68.571 68.868 0.380 0.000 1.056 128 T HN 0.152 nan 8.240 nan 0.000 0.576 129 A N 1.900 124.902 122.820 0.304 0.000 2.425 129 A HA 0.644 4.958 4.320 -0.009 0.000 0.249 129 A C -0.172 177.609 177.584 0.328 0.000 1.084 129 A CA -0.677 51.500 52.037 0.234 0.000 0.781 129 A CB -0.231 18.841 19.000 0.120 0.000 1.019 129 A HN 0.798 nan 8.150 nan 0.000 0.490 130 F N -0.821 119.198 119.950 0.115 0.000 2.645 130 F HA 0.763 5.284 4.527 -0.009 0.000 0.310 130 F C -0.414 175.424 175.800 0.063 0.000 1.102 130 F CA -0.758 57.282 58.000 0.067 0.000 0.952 130 F CB 1.300 40.328 39.000 0.046 0.000 1.326 130 F HN 0.361 nan 8.300 nan 0.000 0.456 131 T N 3.514 118.173 114.554 0.176 0.000 2.855 131 T HA 0.585 4.929 4.350 -0.009 0.000 0.281 131 T C -0.711 174.073 174.700 0.140 0.000 1.007 131 T CA -0.495 61.644 62.100 0.066 0.000 1.009 131 T CB 1.605 70.478 68.868 0.009 0.000 0.983 131 T HN 0.464 nan 8.240 nan 0.000 0.455 132 I N 5.122 125.754 120.570 0.104 0.000 2.388 132 I HA 0.283 4.447 4.170 -0.009 0.000 0.281 132 I C -2.087 174.051 176.117 0.035 0.000 1.046 132 I CA -3.499 57.861 61.300 0.100 0.000 1.187 132 I CB 0.512 38.595 38.000 0.138 0.000 1.351 132 I HN 0.330 nan 8.210 nan 0.000 0.472 133 P HA 0.032 nan 4.420 nan 0.000 0.264 133 P C 0.097 177.393 177.300 -0.007 0.000 1.183 133 P CA 0.219 63.317 63.100 -0.004 0.000 0.763 133 P CB 0.769 32.465 31.700 -0.006 0.000 0.807 134 S N 3.409 119.101 115.700 -0.013 0.000 2.707 134 S HA 0.388 4.852 4.470 -0.009 0.000 0.276 134 S C 0.677 175.267 174.600 -0.017 0.000 1.179 134 S CA -0.963 57.228 58.200 -0.015 0.000 0.992 134 S CB 0.398 63.587 63.200 -0.019 0.000 1.030 134 S HN 0.274 nan 8.310 nan 0.000 0.554 135 I N 2.680 123.239 120.570 -0.018 0.000 2.741 135 I HA 0.019 4.183 4.170 -0.009 0.000 0.288 135 I C 0.658 176.767 176.117 -0.014 0.000 1.192 135 I CA 0.666 61.956 61.300 -0.017 0.000 1.426 135 I CB -1.208 36.781 38.000 -0.018 0.000 1.367 135 I HN 0.789 nan 8.210 nan 0.000 0.563 136 N N 4.583 123.277 118.700 -0.010 0.000 2.732 136 N HA -0.269 4.465 4.740 -0.009 0.000 0.250 136 N C 0.289 175.793 175.510 -0.009 0.000 1.097 136 N CA 1.135 54.180 53.050 -0.008 0.000 0.812 136 N CB -1.392 37.091 38.487 -0.008 0.000 1.148 136 N HN 0.889 nan 8.380 nan 0.000 0.572 137 N N -0.725 117.968 118.700 -0.012 0.000 2.699 137 N HA -0.247 4.487 4.740 -0.009 0.000 0.256 137 N C -0.465 175.035 175.510 -0.017 0.000 0.993 137 N CA 1.263 54.304 53.050 -0.015 0.000 0.759 137 N CB -1.434 37.045 38.487 -0.014 0.000 0.906 137 N HN 0.637 nan 8.380 nan 0.000 0.541 138 E N -0.667 119.523 120.200 -0.017 0.000 2.558 138 E HA 0.086 4.430 4.350 -0.009 0.000 0.205 138 E C 0.181 176.769 176.600 -0.021 0.000 1.006 138 E CA 0.321 56.710 56.400 -0.017 0.000 0.961 138 E CB 0.617 30.308 29.700 -0.015 0.000 1.044 138 E HN 0.732 nan 8.360 nan 0.000 0.465 139 T N -1.867 112.673 114.554 -0.024 0.000 2.792 139 T HA 0.443 4.788 4.350 -0.009 0.000 0.303 139 T C -2.975 171.705 174.700 -0.033 0.000 1.310 139 T CA -1.921 60.162 62.100 -0.028 0.000 1.007 139 T CB 1.374 70.225 68.868 -0.028 0.000 1.335 139 T HN -0.279 nan 8.240 nan 0.000 0.504 140 P HA 0.447 nan 4.420 nan 0.000 0.281 140 P C 0.423 177.693 177.300 -0.050 0.000 1.252 140 P CA -0.062 63.009 63.100 -0.048 0.000 0.778 140 P CB 0.390 32.056 31.700 -0.056 0.000 0.895 141 G N 2.653 111.426 108.800 -0.046 0.000 2.554 141 G HA2 0.251 4.206 3.960 -0.009 0.000 0.238 141 G HA3 0.251 4.206 3.960 -0.009 0.000 0.238 141 G C -0.221 174.641 174.900 -0.064 0.000 1.259 141 G CA -0.352 44.724 45.100 -0.039 0.000 0.843 141 G HN 0.363 nan 8.290 nan 0.000 0.582 142 I N 1.402 121.941 120.570 -0.052 0.000 2.496 142 I HA 0.233 4.397 4.170 -0.009 0.000 0.285 142 I C 0.830 176.839 176.117 -0.182 0.000 1.080 142 I CA -0.139 61.086 61.300 -0.124 0.000 1.404 142 I CB 0.803 38.770 38.000 -0.055 0.000 1.403 142 I HN 0.239 nan 8.210 nan 0.000 0.539 143 R N 5.597 125.894 120.500 -0.339 0.000 2.486 143 R HA 0.593 4.928 4.340 -0.009 0.000 0.286 143 R C -1.282 174.626 176.300 -0.653 0.000 0.999 143 R CA -0.766 55.112 56.100 -0.369 0.000 0.993 143 R CB 1.335 31.475 30.300 -0.267 0.000 1.084 143 R HN 0.490 nan 8.270 nan 0.000 0.487 144 Y N -0.194 119.719 120.300 -0.645 0.000 2.571 144 Y HA 0.225 4.770 4.550 -0.009 0.000 0.341 144 Y C -0.160 175.417 175.900 -0.539 0.000 1.076 144 Y CA -0.907 56.763 58.100 -0.717 0.000 1.029 144 Y CB 2.375 40.152 38.460 -1.139 0.000 1.308 144 Y HN 0.475 nan 8.280 nan 0.000 0.461 145 Q N 0.386 120.152 119.800 -0.056 0.000 2.421 145 Q HA 0.581 4.916 4.340 -0.009 0.000 0.280 145 Q C -2.060 174.027 176.000 0.146 0.000 1.085 145 Q CA -1.077 54.786 55.803 0.101 0.000 0.807 145 Q CB 2.328 31.096 28.738 0.050 0.000 1.405 145 Q HN 0.637 nan 8.270 nan 0.000 0.419 146 Y N 1.017 121.431 120.300 0.190 0.000 2.300 146 Y HA 0.289 4.834 4.550 -0.009 0.000 0.328 146 Y C 0.787 176.743 175.900 0.094 0.000 1.270 146 Y CA -0.004 58.193 58.100 0.163 0.000 1.352 146 Y CB 1.078 39.641 38.460 0.172 0.000 1.286 146 Y HN 0.755 nan 8.280 nan 0.000 0.536 147 N N 0.271 119.132 118.700 0.269 0.000 2.143 147 N HA 0.137 4.871 4.740 -0.009 0.000 0.222 147 N C -0.997 174.624 175.510 0.184 0.000 1.264 147 N CA 0.350 53.504 53.050 0.172 0.000 0.897 147 N CB 1.202 39.758 38.487 0.114 0.000 1.092 147 N HN 0.357 nan 8.380 nan 0.000 0.516 148 V N -2.609 117.465 119.914 0.267 0.000 3.165 148 V HA 0.557 4.672 4.120 -0.009 0.000 0.309 148 V C -0.249 175.974 176.094 0.216 0.000 1.267 148 V CA -1.162 61.291 62.300 0.255 0.000 1.067 148 V CB 1.585 33.622 31.823 0.356 0.000 1.082 148 V HN -0.140 nan 8.190 nan 0.000 0.451 149 L N 2.093 123.407 121.223 0.151 0.000 2.565 149 L HA 0.322 4.657 4.340 -0.009 0.000 0.275 149 L C -2.230 174.711 176.870 0.119 0.000 1.137 149 L CA -1.057 53.801 54.840 0.029 0.000 0.915 149 L CB -0.223 41.730 42.059 -0.177 0.000 1.232 149 L HN 0.462 nan 8.230 nan 0.000 0.473 150 P HA -0.004 nan 4.420 nan 0.000 0.268 150 P C -0.655 176.733 177.300 0.146 0.000 1.205 150 P CA -0.246 62.759 63.100 -0.158 0.000 0.771 150 P CB 0.432 31.702 31.700 -0.716 0.000 0.858 151 Q N 2.237 122.212 119.800 0.291 0.000 2.348 151 Q HA 0.309 4.643 4.340 -0.009 0.000 0.251 151 Q C 1.231 177.370 176.000 0.232 0.000 1.113 151 Q CA 0.777 56.707 55.803 0.212 0.000 0.902 151 Q CB -0.035 28.829 28.738 0.210 0.000 1.333 151 Q HN 0.898 nan 8.270 nan 0.000 0.457 152 G N 2.627 111.535 108.800 0.179 0.000 2.205 152 G HA2 -0.198 3.757 3.960 -0.009 0.000 0.180 152 G HA3 -0.198 3.757 3.960 -0.009 0.000 0.180 152 G C -0.517 174.528 174.900 0.242 0.000 1.004 152 G CA -0.544 44.684 45.100 0.213 0.000 0.670 152 G HN 0.522 nan 8.290 nan 0.000 0.496 153 W N 2.414 123.636 121.300 -0.129 0.000 2.261 153 W HA 0.631 5.285 4.660 -0.009 0.000 0.323 153 W C 1.351 177.779 176.519 -0.151 0.000 1.243 153 W CA -0.306 56.855 57.345 -0.307 0.000 1.210 153 W CB 0.966 30.083 29.460 -0.571 0.000 1.149 153 W HN 0.112 nan 8.180 nan 0.000 0.562 154 K N 2.639 122.641 120.400 -0.663 0.000 2.030 154 K HA -0.196 4.118 4.320 -0.009 0.000 0.222 154 K C 1.395 177.489 176.600 -0.842 0.000 1.056 154 K CA 2.167 58.061 56.287 -0.655 0.000 0.957 154 K CB -0.883 31.281 32.500 -0.560 0.000 0.727 154 K HN 0.684 nan 8.250 nan 0.000 0.452 155 G N -0.364 107.467 108.800 -1.614 0.000 3.639 155 G HA2 0.096 4.051 3.960 -0.009 0.000 0.279 155 G HA3 0.096 4.051 3.960 -0.009 0.000 0.279 155 G C 0.528 174.844 174.900 -0.974 0.000 1.312 155 G CA -0.287 43.845 45.100 -1.613 0.000 1.355 155 G HN 0.205 nan 8.290 nan 0.000 0.595 156 S N 1.050 116.493 115.700 -0.429 0.000 2.387 156 S HA 0.022 4.486 4.470 -0.009 0.000 0.221 156 S C 0.003 174.530 174.600 -0.122 0.000 1.041 156 S CA 0.713 58.850 58.200 -0.106 0.000 0.959 156 S CB -0.076 63.190 63.200 0.109 0.000 0.843 156 S HN 0.271 nan 8.310 nan 0.000 0.488 157 P HA -0.009 nan 4.420 nan 0.000 0.215 157 P C 1.336 178.618 177.300 -0.031 0.000 1.153 157 P CA 1.337 64.458 63.100 0.036 0.000 0.853 157 P CB -0.075 31.599 31.700 -0.043 0.000 0.788 158 A N -0.411 122.294 122.820 -0.191 0.000 1.902 158 A HA -0.172 4.143 4.320 -0.009 0.000 0.217 158 A C 2.088 179.580 177.584 -0.153 0.000 1.181 158 A CA 1.522 53.445 52.037 -0.189 0.000 0.623 158 A CB -1.443 17.361 19.000 -0.327 0.000 0.818 158 A HN 0.056 nan 8.150 nan 0.000 0.443 159 I N -1.789 118.647 120.570 -0.223 0.000 2.500 159 I HA -0.108 4.056 4.170 -0.009 0.000 0.252 159 I C 2.302 178.363 176.117 -0.093 0.000 1.142 159 I CA 0.952 62.171 61.300 -0.134 0.000 1.451 159 I CB -1.345 36.584 38.000 -0.119 0.000 1.093 159 I HN 0.464 nan 8.210 nan 0.000 0.430 160 F N 2.361 122.160 119.950 -0.252 0.000 2.102 160 F HA -0.235 4.286 4.527 -0.009 0.000 0.298 160 F C 2.695 178.401 175.800 -0.158 0.000 1.105 160 F CA 1.609 59.449 58.000 -0.266 0.000 1.239 160 F CB -0.008 38.764 39.000 -0.379 0.000 0.991 160 F HN 0.020 nan 8.300 nan 0.000 0.474 161 Q N 0.475 120.208 119.800 -0.111 0.000 2.079 161 Q HA -0.163 4.171 4.340 -0.009 0.000 0.200 161 Q C 2.551 178.436 176.000 -0.192 0.000 0.974 161 Q CA 1.840 57.540 55.803 -0.172 0.000 0.840 161 Q CB -1.080 27.642 28.738 -0.027 0.000 0.898 161 Q HN 0.580 nan 8.270 nan 0.000 0.430 162 S N 0.534 116.162 115.700 -0.120 0.000 2.383 162 S HA -0.111 4.354 4.470 -0.009 0.000 0.229 162 S C 2.179 176.689 174.600 -0.151 0.000 1.030 162 S CA 1.529 59.677 58.200 -0.087 0.000 1.002 162 S CB -0.330 62.853 63.200 -0.028 0.000 0.829 162 S HN 0.220 nan 8.310 nan 0.000 0.467 163 S N 1.596 117.166 115.700 -0.216 0.000 2.395 163 S HA 0.110 4.574 4.470 -0.009 0.000 0.225 163 S C 1.794 176.178 174.600 -0.360 0.000 1.027 163 S CA 1.159 59.206 58.200 -0.255 0.000 0.965 163 S CB -0.460 62.596 63.200 -0.240 0.000 0.812 163 S HN 0.467 nan 8.310 nan 0.000 0.482 164 M N 2.414 121.732 119.600 -0.470 0.000 2.159 164 M HA -0.074 4.400 4.480 -0.009 0.000 0.263 164 M C 1.915 178.019 176.300 -0.327 0.000 1.063 164 M CA 1.551 56.561 55.300 -0.483 0.000 1.110 164 M CB -1.281 30.944 32.600 -0.626 0.000 1.374 164 M HN 0.197 nan 8.290 nan 0.000 0.411 165 T N 0.480 114.886 114.554 -0.247 0.000 2.643 165 T HA -0.174 4.170 4.350 -0.009 0.000 0.264 165 T C 1.745 176.353 174.700 -0.153 0.000 1.045 165 T CA 1.961 63.966 62.100 -0.157 0.000 1.155 165 T CB -0.295 68.514 68.868 -0.098 0.000 0.863 165 T HN 0.405 nan 8.240 nan 0.000 0.420 166 K N 0.613 120.915 120.400 -0.164 0.000 2.127 166 K HA -0.086 4.229 4.320 -0.009 0.000 0.208 166 K C 2.155 178.623 176.600 -0.221 0.000 1.047 166 K CA 1.322 57.520 56.287 -0.148 0.000 0.927 166 K CB -0.410 32.010 32.500 -0.133 0.000 0.716 166 K HN 0.391 nan 8.250 nan 0.000 0.450 167 I N 0.595 120.927 120.570 -0.396 0.000 2.233 167 I HA -0.241 3.923 4.170 -0.009 0.000 0.243 167 I C 2.020 177.953 176.117 -0.308 0.000 1.093 167 I CA 1.102 61.996 61.300 -0.676 0.000 1.380 167 I CB -0.254 37.157 38.000 -0.982 0.000 1.067 167 I HN 0.090 nan 8.210 nan 0.000 0.413 168 L N 0.493 121.603 121.223 -0.188 0.000 2.201 168 L HA -0.161 4.173 4.340 -0.009 0.000 0.212 168 L C 2.498 179.403 176.870 0.058 0.000 1.105 168 L CA 0.891 55.714 54.840 -0.028 0.000 0.775 168 L CB -0.676 41.349 42.059 -0.056 0.000 0.913 168 L HN 0.343 nan 8.230 nan 0.000 0.440 169 E N 1.170 121.375 120.200 0.008 0.000 2.068 169 E HA -0.267 4.077 4.350 -0.009 0.000 0.207 169 E C -0.456 176.186 176.600 0.069 0.000 1.032 169 E CA 2.201 58.620 56.400 0.032 0.000 0.839 169 E CB -0.739 28.966 29.700 0.008 0.000 0.758 169 E HN 0.292 nan 8.360 nan 0.000 0.457 170 P HA -0.151 nan 4.420 nan 0.000 0.216 170 P C 1.073 178.412 177.300 0.066 0.000 1.153 170 P CA 1.153 64.323 63.100 0.118 0.000 0.858 170 P CB -0.195 31.642 31.700 0.229 0.000 0.789 171 F N 0.649 120.532 119.950 -0.112 0.000 2.075 171 F HA -0.124 4.397 4.527 -0.009 0.000 0.297 171 F C 2.262 177.999 175.800 -0.105 0.000 1.113 171 F CA 1.628 59.501 58.000 -0.212 0.000 1.218 171 F CB -0.897 37.932 39.000 -0.286 0.000 0.984 171 F HN -0.157 nan 8.300 nan 0.000 0.472 172 A N -0.275 122.599 122.820 0.090 0.000 2.121 172 A HA 0.037 4.352 4.320 -0.009 0.000 0.218 172 A C 2.236 179.790 177.584 -0.049 0.000 1.154 172 A CA 1.400 53.449 52.037 0.019 0.000 0.679 172 A CB -1.286 17.756 19.000 0.069 0.000 0.795 172 A HN 0.455 nan 8.150 nan 0.000 0.458 173 A N -0.976 121.815 122.820 -0.049 0.000 1.898 173 A HA -0.039 4.275 4.320 -0.009 0.000 0.214 173 A C 1.848 179.377 177.584 -0.091 0.000 1.183 173 A CA 1.204 53.212 52.037 -0.048 0.000 0.622 173 A CB -0.221 18.768 19.000 -0.018 0.000 0.824 173 A HN 0.544 nan 8.150 nan 0.000 0.444 174 Q N 0.084 119.791 119.800 -0.156 0.000 2.212 174 Q HA 0.182 4.516 4.340 -0.009 0.000 0.213 174 Q C -0.903 174.932 176.000 -0.276 0.000 0.874 174 Q CA -0.155 55.535 55.803 -0.188 0.000 0.965 174 Q CB 0.288 28.918 28.738 -0.179 0.000 1.074 174 Q HN 0.473 nan 8.270 nan 0.000 0.473 175 N N -0.224 118.311 118.700 -0.275 0.000 2.639 175 N HA 0.118 4.852 4.740 -0.009 0.000 0.265 175 N C -2.481 172.941 175.510 -0.147 0.000 1.689 175 N CA -0.740 52.143 53.050 -0.277 0.000 0.813 175 N CB 1.342 39.524 38.487 -0.508 0.000 1.353 175 N HN 0.024 nan 8.380 nan 0.000 0.510 176 P HA -0.111 nan 4.420 nan 0.000 0.223 176 P C 0.833 178.113 177.300 -0.034 0.000 1.144 176 P CA 1.194 64.263 63.100 -0.052 0.000 0.783 176 P CB 0.169 31.843 31.700 -0.042 0.000 0.771 177 D N -0.564 119.811 120.400 -0.042 0.000 2.340 177 D HA -0.009 4.625 4.640 -0.009 0.000 0.220 177 D C 0.797 177.099 176.300 0.005 0.000 1.039 177 D CA 0.089 54.079 54.000 -0.017 0.000 0.866 177 D CB -0.366 40.424 40.800 -0.017 0.000 0.913 177 D HN 0.281 nan 8.370 nan 0.000 0.523 178 I N -3.275 117.295 120.570 0.000 0.000 2.934 178 I HA 0.650 4.814 4.170 -0.009 0.000 0.306 178 I C -1.266 174.879 176.117 0.046 0.000 1.110 178 I CA -1.358 59.965 61.300 0.039 0.000 1.019 178 I CB 2.641 40.670 38.000 0.048 0.000 1.227 178 I HN -0.356 nan 8.210 nan 0.000 0.434 179 V N 4.974 124.929 119.914 0.070 0.000 2.656 179 V HA 0.548 4.663 4.120 -0.009 0.000 0.307 179 V C -0.313 175.842 176.094 0.103 0.000 1.051 179 V CA -0.440 61.903 62.300 0.071 0.000 0.893 179 V CB 1.971 33.822 31.823 0.046 0.000 0.999 179 V HN 0.573 nan 8.190 nan 0.000 0.426 180 I N 4.407 125.047 120.570 0.115 0.000 2.476 180 I HA 0.354 4.518 4.170 -0.009 0.000 0.281 180 I C -1.241 174.982 176.117 0.178 0.000 1.040 180 I CA -0.634 60.749 61.300 0.138 0.000 1.094 180 I CB 1.363 39.428 38.000 0.109 0.000 1.219 180 I HN 0.602 nan 8.210 nan 0.000 0.450 181 Y N 5.999 126.353 120.300 0.091 0.000 2.304 181 Y HA 0.457 5.001 4.550 -0.009 0.000 0.328 181 Y C -0.030 175.991 175.900 0.201 0.000 1.123 181 Y CA -0.335 57.825 58.100 0.100 0.000 1.218 181 Y CB 1.275 39.739 38.460 0.005 0.000 1.207 181 Y HN 0.591 nan 8.280 nan 0.000 0.495 182 Q N 5.366 124.875 119.800 -0.484 0.000 2.316 182 Q HA 0.350 4.685 4.340 -0.009 0.000 0.264 182 Q C -2.431 173.286 176.000 -0.473 0.000 0.987 182 Q CA -0.645 54.962 55.803 -0.327 0.000 0.852 182 Q CB 1.069 29.707 28.738 -0.167 0.000 1.287 182 Q HN 0.681 nan 8.270 nan 0.000 0.448 183 Y N 6.271 126.423 120.300 -0.246 0.000 2.412 183 Y HA 0.377 4.921 4.550 -0.009 0.000 0.339 183 Y C -0.513 175.461 175.900 0.123 0.000 1.151 183 Y CA -0.246 57.827 58.100 -0.044 0.000 1.355 183 Y CB 0.140 38.696 38.460 0.159 0.000 1.120 183 Y HN 0.974 nan 8.280 nan 0.000 0.529 184 M N 0.525 120.001 119.600 -0.206 0.000 7.319 184 M HA -0.365 4.109 4.480 -0.009 0.000 0.471 184 M C -0.036 176.266 176.300 0.004 0.000 0.480 184 M CA 2.012 57.212 55.300 -0.166 0.000 1.311 184 M CB -0.841 31.538 32.600 -0.368 0.000 0.421 184 M HN 0.540 nan 8.290 nan 0.000 0.590 185 D N 1.455 121.806 120.400 -0.081 0.000 2.338 185 D HA 0.139 4.773 4.640 -0.009 0.000 0.239 185 D C -0.776 175.507 176.300 -0.029 0.000 1.095 185 D CA 0.788 54.749 54.000 -0.064 0.000 0.888 185 D CB -0.073 40.642 40.800 -0.142 0.000 0.899 185 D HN 0.216 nan 8.370 nan 0.000 0.525 186 D N 0.090 120.482 120.400 -0.013 0.000 2.879 186 D HA 0.303 4.937 4.640 -0.009 0.000 0.236 186 D C -0.531 175.631 176.300 -0.230 0.000 1.171 186 D CA -0.476 53.417 54.000 -0.178 0.000 0.868 186 D CB 2.029 42.649 40.800 -0.301 0.000 1.598 186 D HN -0.058 nan 8.370 nan 0.000 0.497 187 L N 2.270 123.307 121.223 -0.309 0.000 2.313 187 L HA 0.382 4.716 4.340 -0.009 0.000 0.283 187 L C -1.041 175.652 176.870 -0.295 0.000 1.013 187 L CA -0.829 53.899 54.840 -0.187 0.000 0.816 187 L CB 0.959 42.954 42.059 -0.107 0.000 1.236 187 L HN 0.277 nan 8.230 nan 0.000 0.419 188 Y N 3.086 123.412 120.300 0.042 0.000 2.342 188 Y HA 0.466 5.011 4.550 -0.009 0.000 0.338 188 Y C 0.072 175.999 175.900 0.046 0.000 0.965 188 Y CA -0.734 57.386 58.100 0.034 0.000 1.159 188 Y CB 1.540 40.023 38.460 0.038 0.000 1.157 188 Y HN 0.152 nan 8.280 nan 0.000 0.486 189 V N 2.598 122.602 119.914 0.150 0.000 2.667 189 V HA 0.973 5.088 4.120 -0.009 0.000 0.308 189 V C 0.262 176.468 176.094 0.188 0.000 1.048 189 V CA -0.681 61.705 62.300 0.144 0.000 0.928 189 V CB 1.745 33.625 31.823 0.096 0.000 1.004 189 V HN 0.913 nan 8.190 nan 0.000 0.444 190 G N 1.386 110.300 108.800 0.189 0.000 2.660 190 G HA2 0.808 4.763 3.960 -0.009 0.000 0.290 190 G HA3 0.808 4.763 3.960 -0.009 0.000 0.290 190 G C -1.039 173.974 174.900 0.187 0.000 1.432 190 G CA 0.005 45.221 45.100 0.194 0.000 0.807 190 G HN 1.423 nan 8.290 nan 0.000 0.485 191 S N -0.931 114.855 115.700 0.144 0.000 2.680 191 S HA 0.379 4.844 4.470 -0.009 0.000 0.284 191 S C -2.203 172.436 174.600 0.065 0.000 1.055 191 S CA -0.811 57.461 58.200 0.120 0.000 0.849 191 S CB 1.707 65.022 63.200 0.192 0.000 1.068 191 S HN 0.409 nan 8.310 nan 0.000 0.453 192 D N 1.706 122.130 120.400 0.041 0.000 2.564 192 D HA 0.623 5.257 4.640 -0.009 0.000 0.226 192 D C -0.443 175.876 176.300 0.031 0.000 1.149 192 D CA -0.011 54.001 54.000 0.021 0.000 0.994 192 D CB 0.243 41.047 40.800 0.008 0.000 1.029 192 D HN 0.625 nan 8.370 nan 0.000 0.517 193 L N -1.626 119.624 121.223 0.044 0.000 2.671 193 L HA 0.520 4.855 4.340 -0.009 0.000 0.259 193 L C -0.427 176.477 176.870 0.057 0.000 1.021 193 L CA -1.313 53.557 54.840 0.050 0.000 0.871 193 L CB 0.623 42.720 42.059 0.062 0.000 1.472 193 L HN -0.240 nan 8.230 nan 0.000 0.410 194 E N 1.058 121.288 120.200 0.050 0.000 3.231 194 E HA -0.171 4.174 4.350 -0.009 0.000 0.271 194 E C 0.998 177.644 176.600 0.076 0.000 0.877 194 E CA 0.654 57.085 56.400 0.051 0.000 0.973 194 E CB 0.465 30.193 29.700 0.047 0.000 0.922 194 E HN 0.781 nan 8.360 nan 0.000 0.532 195 I N 3.547 124.152 120.570 0.059 0.000 2.700 195 I HA -0.136 4.029 4.170 -0.009 0.000 0.261 195 I C 1.751 177.935 176.117 0.112 0.000 1.219 195 I CA 1.959 63.303 61.300 0.074 0.000 1.463 195 I CB -0.237 37.790 38.000 0.046 0.000 1.092 195 I HN 0.533 nan 8.210 nan 0.000 0.452 196 G N -0.602 108.250 108.800 0.087 0.000 2.395 196 G HA2 -0.178 3.776 3.960 -0.009 0.000 0.214 196 G HA3 -0.178 3.776 3.960 -0.009 0.000 0.214 196 G C 1.500 176.453 174.900 0.089 0.000 1.177 196 G CA 0.393 45.541 45.100 0.081 0.000 0.794 196 G HN 0.505 nan 8.290 nan 0.000 0.532 197 Q N -0.704 119.147 119.800 0.086 0.000 2.291 197 Q HA -0.057 4.278 4.340 -0.009 0.000 0.205 197 Q C 2.101 178.157 176.000 0.093 0.000 0.970 197 Q CA 1.074 56.922 55.803 0.074 0.000 0.876 197 Q CB -0.115 28.658 28.738 0.059 0.000 0.935 197 Q HN 0.747 nan 8.270 nan 0.000 0.455 198 H N 1.128 120.224 119.070 0.043 0.000 2.276 198 H HA -0.002 4.548 4.556 -0.009 0.000 0.301 198 H C 1.716 177.079 175.328 0.058 0.000 1.073 198 H CA 1.585 57.663 56.048 0.050 0.000 1.311 198 H CB 0.245 30.037 29.762 0.051 0.000 1.379 198 H HN -0.017 nan 8.280 nan 0.000 0.494 199 R N -0.553 120.030 120.500 0.138 0.000 2.293 199 R HA -0.061 4.273 4.340 -0.009 0.000 0.219 199 R C 1.904 178.217 176.300 0.022 0.000 1.091 199 R CA 1.284 57.428 56.100 0.074 0.000 1.004 199 R CB -0.030 30.355 30.300 0.142 0.000 0.865 199 R HN 0.364 nan 8.270 nan 0.000 0.469 200 T N 0.711 115.280 114.554 0.024 0.000 2.809 200 T HA -0.026 4.318 4.350 -0.009 0.000 0.260 200 T C 1.516 176.227 174.700 0.018 0.000 1.039 200 T CA 0.895 63.011 62.100 0.027 0.000 1.141 200 T CB 0.113 69.002 68.868 0.035 0.000 0.869 200 T HN 0.193 nan 8.240 nan 0.000 0.437 201 K N 0.761 121.158 120.400 -0.005 0.000 2.365 201 K HA 0.107 4.422 4.320 -0.009 0.000 0.199 201 K C 1.873 178.499 176.600 0.043 0.000 1.045 201 K CA 0.456 56.764 56.287 0.035 0.000 0.962 201 K CB -0.022 32.482 32.500 0.007 0.000 0.759 201 K HN 0.276 nan 8.250 nan 0.000 0.469 202 I N 1.534 122.061 120.570 -0.072 0.000 2.439 202 I HA -0.177 3.987 4.170 -0.009 0.000 0.251 202 I C 2.013 178.111 176.117 -0.032 0.000 1.139 202 I CA 1.336 62.586 61.300 -0.085 0.000 1.438 202 I CB -0.541 37.386 38.000 -0.122 0.000 1.085 202 I HN 0.176 nan 8.210 nan 0.000 0.427 203 E N 0.878 121.078 120.200 0.000 0.000 2.107 203 E HA -0.171 4.174 4.350 -0.009 0.000 0.191 203 E C 1.961 178.581 176.600 0.034 0.000 0.982 203 E CA 0.770 57.179 56.400 0.015 0.000 0.809 203 E CB -0.072 29.645 29.700 0.028 0.000 0.756 203 E HN 0.574 nan 8.360 nan 0.000 0.459 204 E N 0.807 121.057 120.200 0.084 0.000 2.118 204 E HA -0.187 4.158 4.350 -0.009 0.000 0.195 204 E C 2.140 178.771 176.600 0.051 0.000 0.992 204 E CA 0.659 57.154 56.400 0.158 0.000 0.804 204 E CB -0.115 29.762 29.700 0.295 0.000 0.741 204 E HN 0.049 nan 8.360 nan 0.000 0.458 205 L N 1.407 122.554 121.223 -0.126 0.000 1.988 205 L HA -0.146 4.188 4.340 -0.009 0.000 0.207 205 L C 2.172 178.908 176.870 -0.224 0.000 1.071 205 L CA 1.691 56.206 54.840 -0.543 0.000 0.744 205 L CB -0.231 41.546 42.059 -0.470 0.000 0.893 205 L HN -0.114 nan 8.230 nan 0.000 0.433 206 R N -0.614 119.819 120.500 -0.112 0.000 2.154 206 R HA -0.235 4.099 4.340 -0.009 0.000 0.248 206 R C 2.233 178.527 176.300 -0.010 0.000 1.155 206 R CA 1.657 57.726 56.100 -0.052 0.000 0.979 206 R CB -0.644 29.638 30.300 -0.029 0.000 0.869 206 R HN 0.571 nan 8.270 nan 0.000 0.452 207 Q N 0.305 120.114 119.800 0.015 0.000 2.269 207 Q HA -0.154 4.181 4.340 -0.009 0.000 0.201 207 Q C 1.567 177.626 176.000 0.099 0.000 0.946 207 Q CA 1.562 57.397 55.803 0.053 0.000 0.877 207 Q CB -0.031 28.746 28.738 0.066 0.000 0.963 207 Q HN 0.472 nan 8.270 nan 0.000 0.472 208 H N 0.592 119.653 119.070 -0.015 0.000 2.395 208 H HA 0.085 4.635 4.556 -0.009 0.000 0.299 208 H C 1.938 177.359 175.328 0.155 0.000 1.070 208 H CA 1.463 57.548 56.048 0.062 0.000 1.356 208 H CB -0.088 29.626 29.762 -0.080 0.000 1.401 208 H HN 0.188 nan 8.280 nan 0.000 0.524 209 L N -0.301 120.961 121.223 0.064 0.000 2.275 209 L HA -0.105 4.229 4.340 -0.009 0.000 0.215 209 L C 2.161 179.093 176.870 0.103 0.000 1.119 209 L CA 0.450 55.318 54.840 0.048 0.000 0.790 209 L CB -0.268 41.781 42.059 -0.016 0.000 0.919 209 L HN 0.299 nan 8.230 nan 0.000 0.443 210 L N 0.036 121.301 121.223 0.070 0.000 2.093 210 L HA -0.131 4.203 4.340 -0.009 0.000 0.208 210 L C 2.498 179.381 176.870 0.021 0.000 1.085 210 L CA 1.496 56.363 54.840 0.046 0.000 0.755 210 L CB -0.326 41.749 42.059 0.026 0.000 0.904 210 L HN 0.012 nan 8.230 nan 0.000 0.435 211 R N -1.202 119.284 120.500 -0.022 0.000 2.303 211 R HA -0.159 4.175 4.340 -0.009 0.000 0.225 211 R C 1.330 177.399 176.300 -0.385 0.000 1.114 211 R CA 1.234 57.188 56.100 -0.245 0.000 1.007 211 R CB -0.382 29.638 30.300 -0.468 0.000 0.861 211 R HN 0.529 nan 8.270 nan 0.000 0.471 212 W N -1.557 119.677 121.300 -0.110 0.000 3.008 212 W HA 0.326 4.980 4.660 -0.009 0.000 0.355 212 W C 0.833 177.324 176.519 -0.046 0.000 1.095 212 W CA 0.568 57.864 57.345 -0.082 0.000 1.738 212 W CB 1.006 30.404 29.460 -0.103 0.000 1.091 212 W HN 0.338 nan 8.180 nan 0.000 0.574 213 G N 1.262 110.136 108.800 0.124 0.000 2.399 213 G HA2 -0.293 3.661 3.960 -0.009 0.000 0.216 213 G HA3 -0.293 3.661 3.960 -0.009 0.000 0.216 213 G C 0.324 175.280 174.900 0.093 0.000 1.096 213 G CA -0.198 44.953 45.100 0.086 0.000 0.650 213 G HN 0.030 nan 8.290 nan 0.000 0.512 214 L N 3.031 124.326 121.223 0.119 0.000 2.737 214 L HA 0.281 4.616 4.340 -0.009 0.000 0.279 214 L C 1.190 178.099 176.870 0.065 0.000 1.200 214 L CA 1.054 55.949 54.840 0.091 0.000 0.952 214 L CB -0.330 41.771 42.059 0.069 0.000 1.240 214 L HN 0.583 nan 8.230 nan 0.000 0.486 215 T N -0.398 114.194 114.554 0.063 0.000 2.888 215 T HA 0.682 5.026 4.350 -0.009 0.000 0.284 215 T C -0.002 174.721 174.700 0.039 0.000 1.017 215 T CA -0.764 61.363 62.100 0.045 0.000 1.022 215 T CB 2.023 70.918 68.868 0.046 0.000 1.013 215 T HN 0.615 nan 8.240 nan 0.000 0.465 216 T N -0.501 114.066 114.554 0.021 0.000 2.876 216 T HA 0.641 4.985 4.350 -0.009 0.000 0.289 216 T C -2.944 171.759 174.700 0.004 0.000 1.014 216 T CA -1.829 60.276 62.100 0.009 0.000 0.986 216 T CB 1.413 70.274 68.868 -0.010 0.000 1.021 216 T HN 0.578 nan 8.240 nan 0.000 0.458 217 P HA 0.397 nan 4.420 nan 0.000 0.273 217 P C -1.255 176.036 177.300 -0.016 0.000 1.428 217 P CA -0.016 63.083 63.100 -0.001 0.000 0.995 217 P CB 0.266 31.967 31.700 0.002 0.000 1.286 218 D N 3.488 123.880 120.400 -0.014 0.000 2.471 218 D HA 0.512 5.147 4.640 -0.009 0.000 0.245 218 D C -0.102 176.187 176.300 -0.019 0.000 1.116 218 D CA -0.015 53.968 54.000 -0.028 0.000 0.853 218 D CB 1.195 41.980 40.800 -0.025 0.000 1.123 218 D HN 0.089 nan 8.370 nan 0.000 0.540 219 K N 1.224 121.602 120.400 -0.036 0.000 3.040 219 K HA 0.325 4.640 4.320 -0.009 0.000 0.300 219 K C -0.961 175.628 176.600 -0.018 0.000 1.092 219 K CA -0.698 55.586 56.287 -0.005 0.000 0.831 219 K CB 0.587 33.102 32.500 0.024 0.000 1.469 219 K HN 0.267 nan 8.250 nan 0.000 0.365 220 K N -0.250 120.193 120.400 0.073 0.000 1.112 220 K HA -0.159 4.156 4.320 -0.009 0.000 0.821 220 K C -1.597 175.051 176.600 0.080 0.000 2.067 220 K CA 0.934 57.297 56.287 0.128 0.000 1.411 220 K CB -0.807 31.727 32.500 0.057 0.000 2.656 220 K HN 0.777 nan 8.250 nan 0.000 0.237 221 H N -0.468 118.627 119.070 0.041 0.000 3.240 221 H HA 0.282 4.832 4.556 -0.009 0.000 0.329 221 H C -1.080 174.284 175.328 0.061 0.000 1.024 221 H CA -0.495 55.583 56.048 0.051 0.000 1.487 221 H CB 1.625 31.421 29.762 0.056 0.000 1.909 221 H HN 0.393 nan 8.280 nan 0.000 0.465 222 Q N 3.197 123.064 119.800 0.113 0.000 2.399 222 Q HA 0.192 4.526 4.340 -0.009 0.000 0.307 222 Q C -0.776 175.331 176.000 0.178 0.000 0.933 222 Q CA -0.441 55.431 55.803 0.116 0.000 0.995 222 Q CB 0.095 28.869 28.738 0.060 0.000 1.191 222 Q HN 0.379 nan 8.270 nan 0.000 0.426 223 K N 1.252 121.781 120.400 0.215 0.000 2.258 223 K HA 0.470 4.784 4.320 -0.009 0.000 0.284 223 K C -0.779 175.963 176.600 0.236 0.000 1.051 223 K CA -0.426 56.027 56.287 0.277 0.000 0.923 223 K CB 1.043 33.684 32.500 0.236 0.000 1.046 223 K HN 0.096 nan 8.250 nan 0.000 0.474 224 E N 2.016 122.381 120.200 0.275 0.000 2.537 224 E HA 0.101 4.446 4.350 -0.009 0.000 0.301 224 E C -2.464 174.040 176.600 -0.161 0.000 0.990 224 E CA -1.252 55.204 56.400 0.092 0.000 0.828 224 E CB 1.748 31.514 29.700 0.110 0.000 1.243 224 E HN 0.207 nan 8.360 nan 0.000 0.414 225 P HA -0.100 nan 4.420 nan 0.000 0.218 225 P C -1.779 175.055 177.300 -0.775 0.000 1.146 225 P CA 0.899 63.636 63.100 -0.605 0.000 0.813 225 P CB -0.584 31.048 31.700 -0.113 0.000 0.778 226 P HA -0.049 nan 4.420 nan 0.000 0.238 226 P C -0.446 176.881 177.300 0.046 0.000 1.714 226 P CA -0.098 62.898 63.100 -0.172 0.000 0.908 226 P CB -1.311 30.404 31.700 0.025 0.000 1.893 227 F N 1.147 121.062 119.950 -0.057 0.000 2.557 227 F HA 0.069 4.591 4.527 -0.009 0.000 0.384 227 F C 1.239 177.107 175.800 0.114 0.000 1.057 227 F CA -0.659 57.370 58.000 0.048 0.000 1.169 227 F CB 0.232 39.261 39.000 0.049 0.000 1.070 227 F HN -0.100 nan 8.300 nan 0.000 0.554 228 L N 4.296 125.731 121.223 0.353 0.000 2.287 228 L HA 0.397 4.731 4.340 -0.009 0.000 0.287 228 L C -0.956 176.145 176.870 0.385 0.000 1.022 228 L CA -0.614 54.412 54.840 0.309 0.000 0.814 228 L CB 1.271 43.458 42.059 0.213 0.000 1.217 228 L HN 0.665 nan 8.230 nan 0.000 0.420 229 W N 5.915 127.321 121.300 0.177 0.000 3.259 229 W HA 0.427 5.081 4.660 -0.009 0.000 0.331 229 W C -0.356 176.256 176.519 0.155 0.000 1.144 229 W CA -0.851 56.578 57.345 0.141 0.000 1.227 229 W CB 1.382 30.893 29.460 0.086 0.000 1.371 229 W HN 0.337 nan 8.180 nan 0.000 0.491 230 M N 5.665 124.880 119.600 -0.640 0.000 2.299 230 M HA -0.205 4.270 4.480 -0.009 0.000 0.180 230 M C 1.269 177.333 176.300 -0.393 0.000 0.826 230 M CA 2.012 56.909 55.300 -0.673 0.000 0.503 230 M CB -2.116 29.743 32.600 -1.236 0.000 1.063 230 M HN 1.382 nan 8.290 nan 0.000 0.886 231 G N -1.181 107.475 108.800 -0.240 0.000 2.220 231 G HA2 -0.327 3.628 3.960 -0.009 0.000 0.269 231 G HA3 -0.327 3.628 3.960 -0.009 0.000 0.269 231 G C -0.018 174.931 174.900 0.081 0.000 0.977 231 G CA 0.779 45.773 45.100 -0.178 0.000 0.634 231 G HN 0.628 nan 8.290 nan 0.000 0.539 232 Y N -0.169 120.320 120.300 0.315 0.000 2.565 232 Y HA 0.658 5.203 4.550 -0.009 0.000 0.325 232 Y C 0.935 177.026 175.900 0.318 0.000 1.221 232 Y CA -0.797 57.524 58.100 0.370 0.000 1.316 232 Y CB 1.086 39.769 38.460 0.371 0.000 1.404 232 Y HN 0.030 nan 8.280 nan 0.000 0.527 233 E N 1.820 122.338 120.200 0.530 0.000 2.731 233 E HA 0.281 4.625 4.350 -0.009 0.000 0.248 233 E C -1.625 175.178 176.600 0.338 0.000 1.084 233 E CA -0.211 56.402 56.400 0.356 0.000 0.776 233 E CB 0.770 30.657 29.700 0.311 0.000 1.404 233 E HN 0.412 nan 8.360 nan 0.000 0.395 234 L N 2.760 124.162 121.223 0.299 0.000 2.371 234 L HA 0.397 4.731 4.340 -0.009 0.000 0.272 234 L C 0.589 177.454 176.870 -0.008 0.000 1.124 234 L CA -0.186 54.831 54.840 0.295 0.000 0.816 234 L CB 0.392 42.651 42.059 0.333 0.000 1.129 234 L HN 0.388 nan 8.230 nan 0.000 0.448 235 H N 1.416 120.621 119.070 0.224 0.000 2.864 235 H HA 0.271 4.822 4.556 -0.009 0.000 0.354 235 H C -1.775 173.640 175.328 0.145 0.000 1.208 235 H CA -1.675 54.403 56.048 0.049 0.000 1.191 235 H CB 1.788 31.561 29.762 0.019 0.000 1.889 235 H HN 0.275 nan 8.280 nan 0.000 0.574 236 P HA -0.119 nan 4.420 nan 0.000 0.218 236 P C 0.368 177.840 177.300 0.288 0.000 1.146 236 P CA 1.700 64.907 63.100 0.179 0.000 0.813 236 P CB 0.397 32.150 31.700 0.088 0.000 0.778 237 D N -1.603 118.982 120.400 0.308 0.000 3.120 237 D HA 0.095 4.729 4.640 -0.009 0.000 0.331 237 D C -0.473 175.851 176.300 0.039 0.000 1.595 237 D CA -0.199 53.988 54.000 0.312 0.000 0.771 237 D CB -0.015 40.882 40.800 0.162 0.000 1.274 237 D HN 0.146 nan 8.370 nan 0.000 0.503 238 K N -0.900 119.460 120.400 -0.066 0.000 2.736 238 K HA 0.444 4.758 4.320 -0.009 0.000 0.290 238 K C -1.437 175.185 176.600 0.037 0.000 1.033 238 K CA -1.119 55.035 56.287 -0.222 0.000 0.852 238 K CB 1.052 33.456 32.500 -0.160 0.000 1.494 238 K HN 0.002 nan 8.250 nan 0.000 0.378 239 W N 0.018 121.257 121.300 -0.103 0.000 3.003 239 W HA 0.807 5.461 4.660 -0.010 0.000 0.362 239 W C -1.469 175.095 176.519 0.074 0.000 1.213 239 W CA -0.700 56.686 57.345 0.068 0.000 1.157 239 W CB 1.015 30.455 29.460 -0.033 0.000 1.493 239 W HN 0.964 nan 8.180 nan 0.000 0.589 240 T N -0.363 114.308 114.554 0.195 0.000 2.636 240 T HA 0.359 4.703 4.350 -0.009 0.000 0.298 240 T C -1.328 173.539 174.700 0.278 0.000 1.849 240 T CA -0.048 61.948 62.100 -0.173 0.000 0.963 240 T CB 0.608 69.208 68.868 -0.447 0.000 1.907 240 T HN 1.047 nan 8.240 nan 0.000 0.496 241 V N 0.884 120.878 119.914 0.132 0.000 2.904 241 V HA 0.657 4.771 4.120 -0.009 0.000 0.305 241 V C 0.530 176.781 176.094 0.262 0.000 1.067 241 V CA -0.728 61.735 62.300 0.271 0.000 1.044 241 V CB 0.765 32.697 31.823 0.181 0.000 1.050 241 V HN 0.982 nan 8.190 nan 0.000 0.475 242 Q N 1.761 121.737 119.800 0.293 0.000 2.432 242 Q HA 0.224 4.559 4.340 -0.009 0.000 0.264 242 Q C -2.278 173.834 176.000 0.186 0.000 1.035 242 Q CA -1.216 54.715 55.803 0.212 0.000 0.908 242 Q CB -0.008 28.828 28.738 0.164 0.000 1.280 242 Q HN 0.603 nan 8.270 nan 0.000 0.455 243 P HA -0.131 nan 4.420 nan 0.000 0.255 243 P C -1.013 176.349 177.300 0.103 0.000 1.161 243 P CA 0.724 63.892 63.100 0.114 0.000 0.768 243 P CB 0.185 31.937 31.700 0.086 0.000 0.746 244 I N 5.210 125.839 120.570 0.097 0.000 2.281 244 I HA 0.087 4.252 4.170 -0.009 0.000 0.293 244 I C 0.507 176.638 176.117 0.024 0.000 1.085 244 I CA -0.443 60.902 61.300 0.075 0.000 1.257 244 I CB 0.726 38.769 38.000 0.072 0.000 1.430 244 I HN 0.084 nan 8.210 nan 0.000 0.489 245 V N 8.594 128.528 119.914 0.033 0.000 2.408 245 V HA 0.258 4.373 4.120 -0.009 0.000 0.267 245 V C 0.245 176.358 176.094 0.032 0.000 1.047 245 V CA -0.470 61.844 62.300 0.022 0.000 0.937 245 V CB 0.990 32.826 31.823 0.022 0.000 0.999 245 V HN 0.476 nan 8.190 nan 0.000 0.472 246 L N 9.475 130.715 121.223 0.029 0.000 2.433 246 L HA 0.328 4.663 4.340 -0.009 0.000 0.284 246 L C -1.881 175.050 176.870 0.101 0.000 1.120 246 L CA -1.583 53.297 54.840 0.066 0.000 0.879 246 L CB 0.540 42.626 42.059 0.044 0.000 1.232 246 L HN 0.547 nan 8.230 nan 0.000 0.454 247 P HA -0.085 nan 4.420 nan 0.000 0.256 247 P C -0.073 177.270 177.300 0.072 0.000 1.173 247 P CA 0.238 63.376 63.100 0.064 0.000 0.768 247 P CB 0.313 32.037 31.700 0.040 0.000 0.758 248 E N 3.703 123.902 120.200 -0.003 0.000 2.452 248 E HA 0.043 4.387 4.350 -0.009 0.000 0.293 248 E C 0.073 176.595 176.600 -0.130 0.000 1.535 248 E CA 0.109 56.512 56.400 0.005 0.000 1.816 248 E CB -0.002 29.703 29.700 0.008 0.000 1.494 248 E HN 0.455 nan 8.360 nan 0.000 0.464 249 K N 0.405 120.572 120.400 -0.387 0.000 2.109 249 K HA 0.109 4.423 4.320 -0.009 0.000 0.243 249 K C 0.739 176.973 176.600 -0.611 0.000 1.006 249 K CA -0.456 55.471 56.287 -0.600 0.000 0.917 249 K CB 0.809 32.767 32.500 -0.904 0.000 1.081 249 K HN -0.014 nan 8.250 nan 0.000 0.468 250 D N -1.255 118.868 120.400 -0.462 0.000 2.470 250 D HA -0.065 4.569 4.640 -0.009 0.000 0.238 250 D C 0.397 176.541 176.300 -0.260 0.000 1.054 250 D CA 0.153 54.018 54.000 -0.225 0.000 0.896 250 D CB 0.098 40.843 40.800 -0.092 0.000 1.118 250 D HN 0.199 nan 8.370 nan 0.000 0.497 251 S N 0.167 115.654 115.700 -0.357 0.000 2.466 251 S HA 0.365 4.829 4.470 -0.009 0.000 0.313 251 S C -1.363 173.072 174.600 -0.276 0.000 1.078 251 S CA -0.851 57.230 58.200 -0.197 0.000 1.115 251 S CB -0.427 62.700 63.200 -0.121 0.000 1.006 251 S HN 0.181 nan 8.310 nan 0.000 0.487 252 W N 4.594 125.890 121.300 -0.008 0.000 2.367 252 W HA 0.309 4.964 4.660 -0.009 0.000 0.329 252 W C 1.342 177.857 176.519 -0.007 0.000 1.066 252 W CA -0.747 56.594 57.345 -0.008 0.000 1.435 252 W CB -0.019 29.437 29.460 -0.008 0.000 1.296 252 W HN 0.635 nan 8.180 nan 0.000 0.401 253 T N -1.816 112.822 114.554 0.139 0.000 2.833 253 T HA 0.155 4.499 4.350 -0.009 0.000 0.312 253 T C 1.152 175.915 174.700 0.104 0.000 1.085 253 T CA -0.483 61.672 62.100 0.091 0.000 0.955 253 T CB 0.504 69.395 68.868 0.037 0.000 1.353 253 T HN 0.127 nan 8.240 nan 0.000 0.544 254 V N 1.583 121.536 119.914 0.065 0.000 2.261 254 V HA -0.151 3.963 4.120 -0.009 0.000 0.246 254 V C 2.691 178.820 176.094 0.057 0.000 1.047 254 V CA 2.200 64.533 62.300 0.055 0.000 1.015 254 V CB -1.195 30.648 31.823 0.034 0.000 0.642 254 V HN 0.823 nan 8.190 nan 0.000 0.446 255 N N -0.286 118.442 118.700 0.046 0.000 2.459 255 N HA -0.163 4.571 4.740 -0.009 0.000 0.181 255 N C 1.524 177.073 175.510 0.065 0.000 1.046 255 N CA 0.720 53.795 53.050 0.041 0.000 0.904 255 N CB -0.079 38.420 38.487 0.020 0.000 0.964 255 N HN 0.449 nan 8.380 nan 0.000 0.444 256 D N 0.936 121.393 120.400 0.095 0.000 2.178 256 D HA -0.066 4.568 4.640 -0.009 0.000 0.202 256 D C 1.609 178.066 176.300 0.261 0.000 0.974 256 D CA 0.801 54.895 54.000 0.155 0.000 0.841 256 D CB 0.263 41.158 40.800 0.159 0.000 0.953 256 D HN 0.174 nan 8.370 nan 0.000 0.478 257 I N 0.104 120.792 120.570 0.198 0.000 3.039 257 I HA -0.021 4.144 4.170 -0.009 0.000 0.270 257 I C 2.310 178.468 176.117 0.069 0.000 1.150 257 I CA 0.310 61.688 61.300 0.131 0.000 1.448 257 I CB -0.932 37.108 38.000 0.067 0.000 1.197 257 I HN 0.090 nan 8.210 nan 0.000 0.450 258 Q N 1.610 121.446 119.800 0.059 0.000 2.226 258 Q HA -0.174 4.161 4.340 -0.009 0.000 0.204 258 Q C 1.608 177.629 176.000 0.036 0.000 0.975 258 Q CA 1.458 57.283 55.803 0.037 0.000 0.866 258 Q CB 0.201 28.957 28.738 0.029 0.000 0.915 258 Q HN 0.379 nan 8.270 nan 0.000 0.440 259 K N -0.334 120.094 120.400 0.046 0.000 2.426 259 K HA -0.011 4.304 4.320 -0.009 0.000 0.193 259 K C 1.332 177.963 176.600 0.051 0.000 1.028 259 K CA 0.032 56.340 56.287 0.035 0.000 1.047 259 K CB 0.367 32.884 32.500 0.029 0.000 0.821 259 K HN 0.125 nan 8.250 nan 0.000 0.513 260 L N -0.288 120.976 121.223 0.069 0.000 2.590 260 L HA 0.072 4.407 4.340 -0.009 0.000 0.227 260 L C 1.415 178.313 176.870 0.046 0.000 1.099 260 L CA 0.634 55.519 54.840 0.073 0.000 0.872 260 L CB 0.508 42.629 42.059 0.103 0.000 1.088 260 L HN -0.178 nan 8.230 nan 0.000 0.479 261 V N -0.272 119.665 119.914 0.038 0.000 2.273 261 V HA -0.000 4.114 4.120 -0.009 0.000 0.242 261 V C 2.467 178.593 176.094 0.053 0.000 1.035 261 V CA 1.678 63.997 62.300 0.032 0.000 1.013 261 V CB -1.304 30.533 31.823 0.023 0.000 0.652 261 V HN 0.491 nan 8.190 nan 0.000 0.452 262 G N -0.693 108.137 108.800 0.050 0.000 2.498 262 G HA2 -0.257 3.697 3.960 -0.009 0.000 0.219 262 G HA3 -0.257 3.697 3.960 -0.009 0.000 0.219 262 G C 1.598 176.557 174.900 0.097 0.000 1.119 262 G CA 0.915 46.052 45.100 0.063 0.000 0.766 262 G HN 0.481 nan 8.290 nan 0.000 0.552 263 K N -0.428 120.025 120.400 0.088 0.000 2.262 263 K HA 0.283 4.597 4.320 -0.009 0.000 0.200 263 K C 2.177 178.873 176.600 0.161 0.000 1.049 263 K CA 0.001 56.360 56.287 0.121 0.000 0.979 263 K CB -0.053 32.493 32.500 0.077 0.000 0.773 263 K HN 0.290 nan 8.250 nan 0.000 0.474 264 L N 0.830 122.118 121.223 0.110 0.000 2.209 264 L HA -0.052 4.283 4.340 -0.009 0.000 0.207 264 L C 1.616 178.552 176.870 0.111 0.000 1.094 264 L CA 0.443 55.334 54.840 0.086 0.000 0.790 264 L CB -0.207 41.874 42.059 0.036 0.000 0.932 264 L HN 0.146 nan 8.230 nan 0.000 0.447 265 N N -0.492 118.285 118.700 0.128 0.000 2.244 265 N HA -0.230 4.504 4.740 -0.009 0.000 0.183 265 N C 1.435 177.056 175.510 0.186 0.000 1.016 265 N CA 1.005 54.136 53.050 0.134 0.000 0.866 265 N CB -0.172 38.395 38.487 0.132 0.000 0.980 265 N HN 0.469 nan 8.380 nan 0.000 0.430 266 W N 1.625 122.954 121.300 0.049 0.000 2.407 266 W HA -0.046 4.609 4.660 -0.010 0.000 0.305 266 W C 1.817 178.400 176.519 0.107 0.000 1.196 266 W CA 1.505 58.882 57.345 0.052 0.000 1.311 266 W CB -0.192 29.269 29.460 0.002 0.000 1.135 266 W HN 0.051 nan 8.180 nan 0.000 0.514 267 A N 0.855 123.748 122.820 0.122 0.000 2.019 267 A HA -0.218 4.096 4.320 -0.009 0.000 0.219 267 A C 1.958 179.627 177.584 0.142 0.000 1.164 267 A CA 2.149 54.268 52.037 0.137 0.000 0.644 267 A CB -1.214 17.905 19.000 0.199 0.000 0.805 267 A HN 0.394 nan 8.150 nan 0.000 0.449 268 S N 0.522 116.268 115.700 0.078 0.000 2.500 268 S HA -0.215 4.249 4.470 -0.009 0.000 0.239 268 S C 1.642 176.237 174.600 -0.008 0.000 0.989 268 S CA 1.049 59.279 58.200 0.050 0.000 0.951 268 S CB -0.649 62.573 63.200 0.037 0.000 0.759 268 S HN 0.854 nan 8.310 nan 0.000 0.523 269 Q N -0.379 119.403 119.800 -0.030 0.000 2.482 269 Q HA 0.300 4.634 4.340 -0.009 0.000 0.209 269 Q C 1.317 177.351 176.000 0.056 0.000 0.961 269 Q CA 0.469 56.286 55.803 0.023 0.000 0.945 269 Q CB -0.180 28.599 28.738 0.069 0.000 1.012 269 Q HN 0.613 nan 8.270 nan 0.000 0.515 270 I N -1.864 118.652 120.570 -0.090 0.000 5.183 270 I HA 0.195 4.359 4.170 -0.009 0.000 0.343 270 I C -0.949 174.957 176.117 -0.352 0.000 1.230 270 I CA -0.464 60.665 61.300 -0.285 0.000 1.473 270 I CB 0.960 38.590 38.000 -0.618 0.000 1.569 270 I HN 0.012 nan 8.210 nan 0.000 0.544 271 Y N 3.900 124.133 120.300 -0.113 0.000 2.383 271 Y HA 0.501 5.045 4.550 -0.009 0.000 0.344 271 Y C -2.113 173.744 175.900 -0.071 0.000 0.986 271 Y CA -2.379 55.665 58.100 -0.093 0.000 1.175 271 Y CB 0.258 38.670 38.460 -0.080 0.000 1.152 271 Y HN 0.026 nan 8.280 nan 0.000 0.511 272 P HA 0.158 nan 4.420 nan 0.000 0.271 272 P C 0.719 178.043 177.300 0.040 0.000 1.226 272 P CA 0.815 63.936 63.100 0.035 0.000 0.765 272 P CB 0.926 32.644 31.700 0.029 0.000 0.835 273 G N 3.178 111.991 108.800 0.021 0.000 2.213 273 G HA2 -0.190 3.764 3.960 -0.009 0.000 0.226 273 G HA3 -0.190 3.764 3.960 -0.009 0.000 0.226 273 G C 0.277 175.181 174.900 0.006 0.000 0.992 273 G CA -0.615 44.493 45.100 0.013 0.000 0.632 273 G HN 0.431 nan 8.290 nan 0.000 0.511 274 I N 1.263 121.842 120.570 0.014 0.000 2.948 274 I HA 0.140 4.304 4.170 -0.009 0.000 0.303 274 I C 0.743 176.861 176.117 0.001 0.000 1.224 274 I CA 1.167 62.469 61.300 0.003 0.000 1.442 274 I CB 0.291 38.303 38.000 0.020 0.000 1.328 274 I HN 0.194 nan 8.210 nan 0.000 0.578 275 K N 4.452 124.844 120.400 -0.012 0.000 2.422 275 K HA 0.529 4.843 4.320 -0.009 0.000 0.251 275 K C -0.051 176.536 176.600 -0.021 0.000 0.933 275 K CA -0.522 55.757 56.287 -0.013 0.000 0.798 275 K CB 2.855 35.340 32.500 -0.024 0.000 1.238 275 K HN 0.453 nan 8.250 nan 0.000 0.428 276 V N -0.472 119.433 119.914 -0.014 0.000 3.355 276 V HA 0.230 4.344 4.120 -0.009 0.000 0.330 276 V C 1.137 177.217 176.094 -0.022 0.000 1.479 276 V CA -0.213 62.075 62.300 -0.020 0.000 1.150 276 V CB 0.522 32.344 31.823 -0.003 0.000 1.044 276 V HN 0.658 nan 8.190 nan 0.000 0.501 277 R N 1.466 121.954 120.500 -0.021 0.000 2.064 277 R HA 0.011 4.345 4.340 -0.009 0.000 0.228 277 R C 2.200 178.482 176.300 -0.030 0.000 1.144 277 R CA 2.424 58.513 56.100 -0.020 0.000 0.932 277 R CB -0.522 29.770 30.300 -0.014 0.000 0.833 277 R HN 0.518 nan 8.270 nan 0.000 0.429 278 Q N 0.338 120.115 119.800 -0.039 0.000 2.297 278 Q HA -0.130 4.205 4.340 -0.009 0.000 0.208 278 Q C 2.082 178.045 176.000 -0.062 0.000 0.981 278 Q CA 1.258 57.031 55.803 -0.049 0.000 0.876 278 Q CB -0.105 28.598 28.738 -0.059 0.000 0.921 278 Q HN 0.452 nan 8.270 nan 0.000 0.446 279 L N -0.578 120.605 121.223 -0.067 0.000 2.253 279 L HA 0.001 4.336 4.340 -0.009 0.000 0.205 279 L C 2.191 179.033 176.870 -0.047 0.000 1.078 279 L CA 0.525 55.318 54.840 -0.079 0.000 0.805 279 L CB -0.162 41.840 42.059 -0.095 0.000 0.963 279 L HN 0.017 nan 8.230 nan 0.000 0.459 280 S N -0.440 115.241 115.700 -0.031 0.000 2.428 280 S HA -0.086 4.379 4.470 -0.009 0.000 0.230 280 S C 1.810 176.401 174.600 -0.015 0.000 1.014 280 S CA 0.797 58.987 58.200 -0.017 0.000 0.957 280 S CB -0.070 63.123 63.200 -0.011 0.000 0.784 280 S HN 0.165 nan 8.310 nan 0.000 0.499 281 K N 1.309 121.697 120.400 -0.020 0.000 2.525 281 K HA 0.198 4.512 4.320 -0.009 0.000 0.192 281 K C 0.942 177.532 176.600 -0.016 0.000 1.029 281 K CA 0.248 56.526 56.287 -0.016 0.000 1.029 281 K CB -0.202 32.288 32.500 -0.017 0.000 0.814 281 K HN 0.400 nan 8.250 nan 0.000 0.503 282 L N 0.251 121.462 121.223 -0.020 0.000 2.616 282 L HA 0.054 4.389 4.340 -0.009 0.000 0.229 282 L C 0.759 177.627 176.870 -0.004 0.000 1.110 282 L CA 0.158 54.988 54.840 -0.017 0.000 0.884 282 L CB 0.191 42.231 42.059 -0.032 0.000 1.115 282 L HN -0.005 nan 8.230 nan 0.000 0.481 283 L N -3.242 117.980 121.223 -0.002 0.000 3.510 283 L HA 0.288 4.622 4.340 -0.009 0.000 0.324 283 L C 1.702 178.575 176.870 0.005 0.000 1.307 283 L CA -0.222 54.622 54.840 0.006 0.000 1.011 283 L CB -0.338 41.728 42.059 0.012 0.000 1.422 283 L HN -0.095 nan 8.230 nan 0.000 0.617 284 R N 1.188 121.689 120.500 0.002 0.000 2.189 284 R HA 0.176 4.510 4.340 -0.009 0.000 0.223 284 R C 0.680 176.983 176.300 0.004 0.000 1.092 284 R CA 1.310 57.412 56.100 0.002 0.000 0.989 284 R CB -0.577 29.723 30.300 -0.000 0.000 0.876 284 R HN 0.476 nan 8.270 nan 0.000 0.457 285 G N 1.532 110.335 108.800 0.005 0.000 5.252 285 G HA2 0.120 4.074 3.960 -0.009 0.000 0.214 285 G HA3 0.120 4.074 3.960 -0.009 0.000 0.214 285 G C -0.497 174.407 174.900 0.007 0.000 0.817 285 G CA -0.009 45.094 45.100 0.006 0.000 0.715 285 G HN 0.385 nan 8.290 nan 0.000 0.480 286 T N -1.354 113.205 114.554 0.008 0.000 2.918 286 T HA 0.645 4.989 4.350 -0.009 0.000 0.283 286 T C 0.222 174.928 174.700 0.010 0.000 1.001 286 T CA -0.721 61.385 62.100 0.010 0.000 1.041 286 T CB 1.835 70.711 68.868 0.013 0.000 1.028 286 T HN 0.362 nan 8.240 nan 0.000 0.511 287 K N 1.476 121.882 120.400 0.010 0.000 2.144 287 K HA 0.667 4.982 4.320 -0.009 0.000 0.270 287 K C 0.403 177.008 176.600 0.009 0.000 1.005 287 K CA -0.487 55.805 56.287 0.009 0.000 0.932 287 K CB 0.693 33.197 32.500 0.008 0.000 1.021 287 K HN 1.246 nan 8.250 nan 0.000 0.462 288 A N 1.075 123.900 122.820 0.007 0.000 6.702 288 A HA -0.202 4.112 4.320 -0.009 0.000 0.279 288 A C 0.481 178.069 177.584 0.007 0.000 2.141 288 A CA 0.312 52.352 52.037 0.006 0.000 0.658 288 A CB -1.479 17.524 19.000 0.006 0.000 1.332 288 A HN 0.761 nan 8.150 nan 0.000 0.388 289 L N -0.231 120.995 121.223 0.006 0.000 2.162 289 L HA 0.141 4.476 4.340 -0.009 0.000 0.205 289 L C 1.513 178.389 176.870 0.010 0.000 1.086 289 L CA 1.701 56.544 54.840 0.006 0.000 0.778 289 L CB -0.476 41.584 42.059 0.002 0.000 0.928 289 L HN 1.154 nan 8.230 nan 0.000 0.446 290 T N -2.497 112.063 114.554 0.010 0.000 2.906 290 T HA 0.640 4.984 4.350 -0.009 0.000 0.295 290 T C -0.778 173.931 174.700 0.015 0.000 1.061 290 T CA -0.695 61.413 62.100 0.014 0.000 1.000 290 T CB 3.135 72.008 68.868 0.009 0.000 1.103 290 T HN 0.134 nan 8.240 nan 0.000 0.486 291 E N 1.152 121.365 120.200 0.023 0.000 3.127 291 E HA 0.296 4.641 4.350 -0.009 0.000 0.338 291 E C -1.219 175.403 176.600 0.036 0.000 1.049 291 E CA -0.899 55.515 56.400 0.023 0.000 0.864 291 E CB 1.724 31.436 29.700 0.021 0.000 1.247 291 E HN 0.854 nan 8.360 nan 0.000 0.452 292 V N 3.267 123.201 119.914 0.034 0.000 2.400 292 V HA 0.361 4.476 4.120 -0.009 0.000 0.263 292 V C 0.283 176.410 176.094 0.054 0.000 1.026 292 V CA 0.140 62.470 62.300 0.050 0.000 1.077 292 V CB -0.638 31.205 31.823 0.035 0.000 1.054 292 V HN 0.444 nan 8.190 nan 0.000 0.477 293 I N 7.309 127.922 120.570 0.071 0.000 2.404 293 I HA 0.445 4.609 4.170 -0.009 0.000 0.293 293 I C -1.826 174.330 176.117 0.066 0.000 0.992 293 I CA -2.165 59.169 61.300 0.055 0.000 1.149 293 I CB 2.328 40.352 38.000 0.041 0.000 1.315 293 I HN 0.473 nan 8.210 nan 0.000 0.446 294 P HA 0.101 nan 4.420 nan 0.000 0.265 294 P C -1.062 176.250 177.300 0.020 0.000 1.193 294 P CA -0.260 62.866 63.100 0.044 0.000 0.765 294 P CB 0.761 32.479 31.700 0.030 0.000 0.823 295 L N 3.304 124.531 121.223 0.006 0.000 2.276 295 L HA 0.263 4.598 4.340 -0.009 0.000 0.286 295 L C 1.492 178.336 176.870 -0.043 0.000 1.061 295 L CA 0.042 54.852 54.840 -0.050 0.000 0.807 295 L CB 0.421 42.401 42.059 -0.130 0.000 1.177 295 L HN 0.466 nan 8.230 nan 0.000 0.429 296 T N -1.214 113.312 114.554 -0.046 0.000 2.855 296 T HA 0.029 4.373 4.350 -0.009 0.000 0.322 296 T C 1.031 175.704 174.700 -0.044 0.000 1.088 296 T CA -0.546 61.532 62.100 -0.037 0.000 1.104 296 T CB 0.655 69.502 68.868 -0.036 0.000 0.996 296 T HN 0.577 nan 8.240 nan 0.000 0.549 297 E N 1.084 121.265 120.200 -0.031 0.000 2.265 297 E HA -0.115 4.229 4.350 -0.009 0.000 0.196 297 E C 1.791 178.367 176.600 -0.040 0.000 0.996 297 E CA 1.047 57.428 56.400 -0.031 0.000 0.832 297 E CB -0.070 29.618 29.700 -0.021 0.000 0.756 297 E HN 0.759 nan 8.360 nan 0.000 0.491 298 E N 0.393 120.567 120.200 -0.042 0.000 2.230 298 E HA 0.026 4.370 4.350 -0.009 0.000 0.192 298 E C 1.492 178.053 176.600 -0.064 0.000 0.987 298 E CA 0.799 57.172 56.400 -0.046 0.000 0.841 298 E CB -0.010 29.667 29.700 -0.038 0.000 0.783 298 E HN 0.181 nan 8.360 nan 0.000 0.481 299 A N 0.258 123.030 122.820 -0.080 0.000 2.302 299 A HA 0.068 4.382 4.320 -0.009 0.000 0.219 299 A C 1.587 179.080 177.584 -0.151 0.000 1.243 299 A CA 0.544 52.510 52.037 -0.118 0.000 0.856 299 A CB -0.010 18.910 19.000 -0.133 0.000 0.893 299 A HN 0.018 nan 8.150 nan 0.000 0.491 300 E N -1.411 118.722 120.200 -0.111 0.000 2.421 300 E HA 0.132 4.476 4.350 -0.009 0.000 0.209 300 E C 1.435 177.989 176.600 -0.076 0.000 0.871 300 E CA 0.131 56.467 56.400 -0.106 0.000 1.064 300 E CB -0.042 29.614 29.700 -0.073 0.000 1.075 300 E HN 0.326 nan 8.360 nan 0.000 0.513 301 L N 1.191 122.377 121.223 -0.062 0.000 2.270 301 L HA 0.106 4.440 4.340 -0.009 0.000 0.210 301 L C 1.709 178.548 176.870 -0.052 0.000 1.104 301 L CA 1.779 56.591 54.840 -0.048 0.000 0.804 301 L CB -0.219 41.817 42.059 -0.038 0.000 0.937 301 L HN 0.231 nan 8.230 nan 0.000 0.450 302 E N -1.206 118.956 120.200 -0.064 0.000 2.140 302 E HA -0.177 4.167 4.350 -0.009 0.000 0.191 302 E C 2.013 178.569 176.600 -0.074 0.000 0.973 302 E CA 0.767 57.129 56.400 -0.062 0.000 0.829 302 E CB -0.734 28.929 29.700 -0.062 0.000 0.781 302 E HN 0.298 nan 8.360 nan 0.000 0.466 303 L N 1.077 122.239 121.223 -0.102 0.000 2.362 303 L HA 0.075 4.409 4.340 -0.009 0.000 0.219 303 L C 2.115 178.934 176.870 -0.084 0.000 1.134 303 L CA 1.533 56.300 54.840 -0.122 0.000 0.807 303 L CB -0.349 41.587 42.059 -0.206 0.000 0.927 303 L HN 0.276 nan 8.230 nan 0.000 0.447 304 A N -1.471 121.310 122.820 -0.065 0.000 2.030 304 A HA -0.011 4.303 4.320 -0.009 0.000 0.215 304 A C 2.058 179.618 177.584 -0.040 0.000 1.164 304 A CA 0.694 52.706 52.037 -0.042 0.000 0.697 304 A CB -0.283 18.698 19.000 -0.033 0.000 0.827 304 A HN 0.512 nan 8.150 nan 0.000 0.457 305 E N -0.134 120.039 120.200 -0.045 0.000 2.489 305 E HA 0.010 4.354 4.350 -0.009 0.000 0.193 305 E C 1.090 177.660 176.600 -0.050 0.000 1.057 305 E CA 0.051 56.427 56.400 -0.041 0.000 0.866 305 E CB -0.096 29.582 29.700 -0.037 0.000 0.916 305 E HN 0.691 nan 8.360 nan 0.000 0.500 306 N N 0.545 119.209 118.700 -0.060 0.000 2.376 306 N HA -0.013 4.722 4.740 -0.009 0.000 0.177 306 N C 1.266 176.722 175.510 -0.089 0.000 1.024 306 N CA 0.243 53.246 53.050 -0.077 0.000 0.893 306 N CB 0.222 38.663 38.487 -0.078 0.000 0.980 306 N HN -0.004 nan 8.380 nan 0.000 0.439 307 R N 0.613 121.074 120.500 -0.064 0.000 2.313 307 R HA 0.049 4.383 4.340 -0.009 0.000 0.199 307 R C 1.292 177.559 176.300 -0.055 0.000 0.958 307 R CA 0.362 56.428 56.100 -0.057 0.000 1.047 307 R CB 0.225 30.508 30.300 -0.029 0.000 0.955 307 R HN 0.344 nan 8.270 nan 0.000 0.481 308 E N 0.207 120.374 120.200 -0.055 0.000 2.364 308 E HA 0.016 4.360 4.350 -0.009 0.000 0.203 308 E C 1.208 177.780 176.600 -0.047 0.000 0.888 308 E CA 0.140 56.515 56.400 -0.042 0.000 0.989 308 E CB 0.428 30.110 29.700 -0.030 0.000 0.985 308 E HN 0.070 nan 8.360 nan 0.000 0.499 309 I N 1.087 121.618 120.570 -0.065 0.000 2.400 309 I HA -0.106 4.058 4.170 -0.009 0.000 0.248 309 I C 1.832 177.849 176.117 -0.166 0.000 1.109 309 I CA 0.964 62.227 61.300 -0.062 0.000 1.425 309 I CB 0.055 38.024 38.000 -0.051 0.000 1.094 309 I HN 0.124 nan 8.210 nan 0.000 0.425 310 L N 0.399 121.464 121.223 -0.264 0.000 2.645 310 L HA 0.009 4.344 4.340 -0.009 0.000 0.234 310 L C 2.035 178.773 176.870 -0.220 0.000 1.165 310 L CA 0.265 54.848 54.840 -0.427 0.000 0.944 310 L CB -0.405 41.434 42.059 -0.367 0.000 1.149 310 L HN 0.228 nan 8.230 nan 0.000 0.446 311 K N 0.452 120.781 120.400 -0.119 0.000 2.056 311 K HA 0.016 4.330 4.320 -0.009 0.000 0.205 311 K C 0.475 177.063 176.600 -0.021 0.000 1.035 311 K CA 0.515 56.769 56.287 -0.056 0.000 0.955 311 K CB 0.443 32.920 32.500 -0.037 0.000 0.769 311 K HN 0.046 nan 8.250 nan 0.000 0.447 312 E N 2.887 123.089 120.200 0.003 0.000 1.996 312 E HA 0.178 4.523 4.350 -0.009 0.000 0.280 312 E C -2.408 174.250 176.600 0.097 0.000 1.092 312 E CA -2.033 54.388 56.400 0.035 0.000 0.862 312 E CB 1.011 30.724 29.700 0.022 0.000 1.066 312 E HN 0.239 nan 8.360 nan 0.000 0.396 313 P HA -0.115 nan 4.420 nan 0.000 0.261 313 P C -0.624 176.708 177.300 0.052 0.000 1.165 313 P CA 0.402 63.586 63.100 0.141 0.000 0.759 313 P CB 0.469 32.227 31.700 0.097 0.000 0.772 314 V N 4.381 124.225 119.914 -0.116 0.000 2.715 314 V HA 0.400 4.515 4.120 -0.009 0.000 0.310 314 V C -0.189 175.521 176.094 -0.639 0.000 1.054 314 V CA -0.556 61.572 62.300 -0.287 0.000 0.928 314 V CB 1.815 33.459 31.823 -0.297 0.000 1.007 314 V HN 0.544 nan 8.190 nan 0.000 0.437 315 H N 0.710 119.560 119.070 -0.366 0.000 2.572 315 H HA 0.726 5.276 4.556 -0.009 0.000 0.359 315 H C 0.331 175.334 175.328 -0.542 0.000 1.134 315 H CA 0.049 55.811 56.048 -0.476 0.000 1.187 315 H CB 1.974 31.529 29.762 -0.345 0.000 1.597 315 H HN 0.944 nan 8.280 nan 0.000 0.524 316 G N 1.018 109.337 108.800 -0.801 0.000 2.400 316 G HA2 0.502 4.457 3.960 -0.009 0.000 0.333 316 G HA3 0.502 4.457 3.960 -0.009 0.000 0.333 316 G C 0.058 174.719 174.900 -0.399 0.000 1.143 316 G CA -0.505 44.185 45.100 -0.683 0.000 0.914 316 G HN 0.593 nan 8.290 nan 0.000 0.480 317 V N -0.062 119.834 119.914 -0.031 0.000 3.743 317 V HA 0.642 4.756 4.120 -0.009 0.000 0.274 317 V C -0.337 175.840 176.094 0.139 0.000 1.001 317 V CA -1.107 61.193 62.300 0.000 0.000 0.890 317 V CB 0.263 32.129 31.823 0.072 0.000 1.225 317 V HN 0.605 nan 8.190 nan 0.000 0.411 318 Y N -1.613 118.868 120.300 0.302 0.000 2.509 318 Y HA 0.525 5.069 4.550 -0.009 0.000 0.341 318 Y C -0.484 175.586 175.900 0.283 0.000 1.038 318 Y CA -0.909 57.359 58.100 0.281 0.000 1.089 318 Y CB 1.821 40.392 38.460 0.184 0.000 1.241 318 Y HN 0.706 nan 8.280 nan 0.000 0.468 319 Y N 2.524 123.057 120.300 0.389 0.000 2.425 319 Y HA 0.132 4.676 4.550 -0.009 0.000 0.331 319 Y C -0.503 175.492 175.900 0.158 0.000 1.157 319 Y CA -0.579 57.686 58.100 0.275 0.000 1.372 319 Y CB 0.561 39.288 38.460 0.444 0.000 1.253 319 Y HN 0.527 nan 8.280 nan 0.000 0.536 320 D N 8.332 128.431 120.400 -0.503 0.000 2.454 320 D HA 0.354 4.989 4.640 -0.009 0.000 0.247 320 D C -2.197 173.610 176.300 -0.822 0.000 1.129 320 D CA -2.537 51.145 54.000 -0.530 0.000 0.877 320 D CB 1.769 42.450 40.800 -0.197 0.000 1.082 320 D HN 0.266 nan 8.370 nan 0.000 0.537 321 P HA -0.260 nan 4.420 nan 0.000 0.218 321 P C 1.390 178.553 177.300 -0.227 0.000 1.154 321 P CA 1.719 64.512 63.100 -0.513 0.000 0.872 321 P CB 0.127 31.692 31.700 -0.224 0.000 0.790 322 S N -1.583 114.004 115.700 -0.188 0.000 2.370 322 S HA -0.118 4.347 4.470 -0.009 0.000 0.226 322 S C 1.072 175.618 174.600 -0.090 0.000 1.033 322 S CA 0.937 59.073 58.200 -0.107 0.000 1.011 322 S CB -0.856 62.292 63.200 -0.086 0.000 0.852 322 S HN 0.031 nan 8.310 nan 0.000 0.457 323 K N 2.348 122.684 120.400 -0.108 0.000 2.168 323 K HA 0.295 4.609 4.320 -0.009 0.000 0.258 323 K C -0.232 176.325 176.600 -0.072 0.000 1.010 323 K CA -0.342 55.899 56.287 -0.077 0.000 0.929 323 K CB 0.149 32.609 32.500 -0.067 0.000 0.998 323 K HN 0.298 nan 8.250 nan 0.000 0.479 324 D N 0.723 121.078 120.400 -0.074 0.000 2.384 324 D HA 0.117 4.751 4.640 -0.009 0.000 0.244 324 D C -0.388 175.821 176.300 -0.152 0.000 1.251 324 D CA -0.224 53.717 54.000 -0.098 0.000 0.961 324 D CB 0.641 41.379 40.800 -0.103 0.000 1.116 324 D HN 0.055 nan 8.370 nan 0.000 0.484 325 L N 2.051 123.139 121.223 -0.224 0.000 2.316 325 L HA 0.314 4.648 4.340 -0.009 0.000 0.280 325 L C -0.923 175.673 176.870 -0.456 0.000 1.006 325 L CA -0.436 54.180 54.840 -0.373 0.000 0.836 325 L CB 0.766 42.553 42.059 -0.453 0.000 1.221 325 L HN 0.171 nan 8.230 nan 0.000 0.418 326 I N 3.680 123.906 120.570 -0.573 0.000 2.498 326 I HA 0.714 4.878 4.170 -0.009 0.000 0.301 326 I C 0.152 175.783 176.117 -0.809 0.000 0.984 326 I CA -0.685 60.196 61.300 -0.698 0.000 1.204 326 I CB 1.639 39.136 38.000 -0.838 0.000 1.362 326 I HN 0.693 nan 8.210 nan 0.000 0.471 327 A N 4.725 127.150 122.820 -0.657 0.000 2.359 327 A HA 0.603 4.917 4.320 -0.009 0.000 0.303 327 A C -0.644 176.830 177.584 -0.183 0.000 1.066 327 A CA -0.562 51.194 52.037 -0.468 0.000 0.730 327 A CB 1.461 20.068 19.000 -0.655 0.000 1.211 327 A HN 0.775 nan 8.150 nan 0.000 0.439 328 E N 2.247 122.442 120.200 -0.009 0.000 2.199 328 E HA 0.699 5.044 4.350 -0.009 0.000 0.269 328 E C -1.194 175.519 176.600 0.189 0.000 0.899 328 E CA -0.491 55.977 56.400 0.114 0.000 0.772 328 E CB 1.297 31.095 29.700 0.164 0.000 1.155 328 E HN 0.650 nan 8.360 nan 0.000 0.408 329 I N 2.661 123.340 120.570 0.183 0.000 2.603 329 I HA 0.355 4.519 4.170 -0.009 0.000 0.300 329 I C -0.621 175.623 176.117 0.210 0.000 1.017 329 I CA -0.878 60.560 61.300 0.230 0.000 1.098 329 I CB 2.061 40.179 38.000 0.196 0.000 1.279 329 I HN 0.476 nan 8.210 nan 0.000 0.437 330 Q N 3.228 123.171 119.800 0.238 0.000 2.421 330 Q HA 0.400 4.734 4.340 -0.009 0.000 0.280 330 Q C -1.057 174.970 176.000 0.045 0.000 1.085 330 Q CA -0.890 54.989 55.803 0.128 0.000 0.807 330 Q CB 2.973 31.752 28.738 0.068 0.000 1.405 330 Q HN 0.371 nan 8.270 nan 0.000 0.419 331 K N 1.449 121.727 120.400 -0.203 0.000 2.211 331 K HA 0.225 4.539 4.320 -0.009 0.000 0.275 331 K C -0.127 176.220 176.600 -0.422 0.000 1.024 331 K CA 0.165 56.038 56.287 -0.691 0.000 0.887 331 K CB 0.732 32.774 32.500 -0.764 0.000 1.084 331 K HN 0.661 nan 8.250 nan 0.000 0.463 332 Q N 2.291 121.825 119.800 -0.442 0.000 2.378 332 Q HA 0.197 4.531 4.340 -0.009 0.000 0.229 332 Q C 0.218 176.093 176.000 -0.208 0.000 0.882 332 Q CA 0.220 55.885 55.803 -0.231 0.000 0.936 332 Q CB 1.116 29.775 28.738 -0.131 0.000 1.092 332 Q HN 0.993 nan 8.270 nan 0.000 0.535 333 G N 0.851 109.481 108.800 -0.282 0.000 2.555 333 G HA2 -0.186 3.768 3.960 -0.009 0.000 0.686 333 G HA3 -0.186 3.768 3.960 -0.009 0.000 0.686 333 G C -0.799 174.043 174.900 -0.097 0.000 1.275 333 G CA -0.599 44.402 45.100 -0.164 0.000 0.871 333 G HN 0.156 nan 8.290 nan 0.000 0.603 334 Q N -1.787 117.988 119.800 -0.042 0.000 2.436 334 Q HA -0.026 4.308 4.340 -0.009 0.000 0.264 334 Q C 1.957 177.974 176.000 0.028 0.000 1.093 334 Q CA 3.037 58.837 55.803 -0.005 0.000 0.994 334 Q CB -1.691 27.039 28.738 -0.013 0.000 1.434 334 Q HN 2.821 nan 8.270 nan 0.000 0.520 335 G N -1.387 107.448 108.800 0.058 0.000 2.147 335 G HA2 -0.333 3.622 3.960 -0.009 0.000 0.244 335 G HA3 -0.333 3.622 3.960 -0.009 0.000 0.244 335 G C -0.195 174.850 174.900 0.241 0.000 1.005 335 G CA 0.306 45.520 45.100 0.190 0.000 0.713 335 G HN 0.409 nan 8.290 nan 0.000 0.515 336 Q N -1.444 118.399 119.800 0.072 0.000 2.309 336 Q HA 0.696 5.031 4.340 -0.009 0.000 0.264 336 Q C -0.828 175.147 176.000 -0.042 0.000 1.008 336 Q CA -0.728 55.148 55.803 0.120 0.000 0.853 336 Q CB 1.532 30.284 28.738 0.023 0.000 1.314 336 Q HN 0.343 nan 8.270 nan 0.000 0.448 337 W N 0.482 121.858 121.300 0.127 0.000 3.127 337 W HA 0.472 5.126 4.660 -0.010 0.000 0.330 337 W C -0.640 175.971 176.519 0.153 0.000 1.187 337 W CA -0.542 56.889 57.345 0.144 0.000 1.198 337 W CB 1.743 31.318 29.460 0.192 0.000 1.408 337 W HN 0.508 nan 8.180 nan 0.000 0.529 338 T N -0.453 114.296 114.554 0.324 0.000 2.908 338 T HA 0.802 5.146 4.350 -0.009 0.000 0.290 338 T C -1.334 173.538 174.700 0.287 0.000 1.034 338 T CA -0.815 61.416 62.100 0.217 0.000 1.010 338 T CB 1.886 70.808 68.868 0.089 0.000 1.068 338 T HN 0.432 nan 8.240 nan 0.000 0.481 339 Y N -0.433 119.956 120.300 0.148 0.000 2.492 339 Y HA 0.816 5.360 4.550 -0.010 0.000 0.346 339 Y C -1.268 174.697 175.900 0.108 0.000 0.997 339 Y CA -1.399 56.776 58.100 0.125 0.000 1.025 339 Y CB 1.596 40.127 38.460 0.119 0.000 1.263 339 Y HN 0.534 nan 8.280 nan 0.000 0.454 340 Q N 3.593 123.567 119.800 0.290 0.000 2.353 340 Q HA 0.681 5.015 4.340 -0.009 0.000 0.268 340 Q C -1.341 174.811 176.000 0.254 0.000 1.045 340 Q CA -0.537 55.408 55.803 0.236 0.000 0.811 340 Q CB 2.932 31.797 28.738 0.211 0.000 1.305 340 Q HN 0.815 nan 8.270 nan 0.000 0.447 341 I N 3.601 124.301 120.570 0.216 0.000 2.433 341 I HA 0.590 4.754 4.170 -0.009 0.000 0.292 341 I C -1.003 175.115 176.117 0.003 0.000 1.001 341 I CA -0.987 60.304 61.300 -0.015 0.000 1.119 341 I CB 0.837 38.845 38.000 0.014 0.000 1.289 341 I HN 0.658 nan 8.210 nan 0.000 0.438 342 Y N 3.032 123.248 120.300 -0.140 0.000 2.764 342 Y HA 0.482 5.026 4.550 -0.010 0.000 0.331 342 Y C -0.408 175.395 175.900 -0.162 0.000 1.280 342 Y CA -0.910 57.116 58.100 -0.123 0.000 1.065 342 Y CB 0.949 39.357 38.460 -0.087 0.000 1.319 342 Y HN 0.454 nan 8.280 nan 0.000 0.453 343 Q N -0.549 119.354 119.800 0.171 0.000 2.404 343 Q HA 0.240 4.574 4.340 -0.009 0.000 0.262 343 Q C -0.761 175.338 176.000 0.166 0.000 0.846 343 Q CA 0.115 55.956 55.803 0.063 0.000 0.978 343 Q CB 1.474 30.213 28.738 0.003 0.000 1.156 343 Q HN 0.635 nan 8.270 nan 0.000 0.548 344 E N 1.193 121.504 120.200 0.184 0.000 2.248 344 E HA 0.309 4.654 4.350 -0.009 0.000 0.267 344 E C -2.729 173.792 176.600 -0.131 0.000 0.877 344 E CA -2.591 53.837 56.400 0.048 0.000 0.759 344 E CB 1.664 31.378 29.700 0.024 0.000 1.182 344 E HN -0.225 nan 8.360 nan 0.000 0.418 345 P HA -0.013 nan 4.420 nan 0.000 0.256 345 P C -0.545 176.482 177.300 -0.455 0.000 1.173 345 P CA 0.957 63.685 63.100 -0.620 0.000 0.768 345 P CB -0.066 31.366 31.700 -0.447 0.000 0.758 346 F N 0.310 120.030 119.950 -0.383 0.000 2.496 346 F HA -0.257 4.265 4.527 -0.010 0.000 0.523 346 F C 0.869 176.571 175.800 -0.163 0.000 0.526 346 F CA 0.737 58.597 58.000 -0.233 0.000 1.272 346 F CB -1.186 37.718 39.000 -0.160 0.000 1.968 346 F HN 0.248 nan 8.300 nan 0.000 0.263 347 K N 2.195 122.588 120.400 -0.012 0.000 2.180 347 K HA 0.269 4.583 4.320 -0.009 0.000 0.250 347 K C -0.308 176.324 176.600 0.053 0.000 1.135 347 K CA -0.141 56.159 56.287 0.022 0.000 1.037 347 K CB -0.023 32.497 32.500 0.034 0.000 1.624 347 K HN 0.049 nan 8.250 nan 0.000 0.382 348 N N 2.031 120.760 118.700 0.048 0.000 2.513 348 N HA 0.056 4.790 4.740 -0.009 0.000 0.268 348 N C 0.875 176.482 175.510 0.161 0.000 1.180 348 N CA 0.034 53.158 53.050 0.124 0.000 0.948 348 N CB 0.832 39.364 38.487 0.075 0.000 1.083 348 N HN 0.314 nan 8.380 nan 0.000 0.455 349 L N 1.078 122.448 121.223 0.246 0.000 2.162 349 L HA 0.061 4.395 4.340 -0.009 0.000 0.205 349 L C 0.954 178.136 176.870 0.520 0.000 1.086 349 L CA 0.897 55.969 54.840 0.388 0.000 0.778 349 L CB -0.133 42.157 42.059 0.385 0.000 0.928 349 L HN 0.636 nan 8.230 nan 0.000 0.446 350 K N -0.968 119.665 120.400 0.388 0.000 2.672 350 K HA 0.462 4.776 4.320 -0.009 0.000 0.295 350 K C -0.963 175.761 176.600 0.206 0.000 1.042 350 K CA -0.665 55.847 56.287 0.375 0.000 0.869 350 K CB 1.801 34.530 32.500 0.381 0.000 1.541 350 K HN -0.124 nan 8.250 nan 0.000 0.396 351 T N -2.335 112.271 114.554 0.087 0.000 2.812 351 T HA 0.882 5.227 4.350 -0.009 0.000 0.294 351 T C -0.136 174.314 174.700 -0.416 0.000 1.159 351 T CA -0.150 61.875 62.100 -0.125 0.000 1.008 351 T CB 1.764 70.576 68.868 -0.094 0.000 1.289 351 T HN 1.199 nan 8.240 nan 0.000 0.514 352 G N 0.142 108.422 108.800 -0.866 0.000 2.428 352 G HA2 0.632 4.586 3.960 -0.009 0.000 0.304 352 G HA3 0.632 4.586 3.960 -0.009 0.000 0.304 352 G C -2.037 172.528 174.900 -0.558 0.000 1.303 352 G CA -0.702 43.888 45.100 -0.850 0.000 0.825 352 G HN 1.031 nan 8.290 nan 0.000 0.484 353 K N -1.764 118.572 120.400 -0.107 0.000 2.495 353 K HA 0.773 5.087 4.320 -0.009 0.000 0.268 353 K C -2.098 174.722 176.600 0.368 0.000 1.008 353 K CA -1.109 55.274 56.287 0.159 0.000 0.882 353 K CB 2.781 35.341 32.500 0.100 0.000 1.443 353 K HN 0.700 nan 8.250 nan 0.000 0.447 354 Y N 0.247 120.695 120.300 0.248 0.000 2.457 354 Y HA 0.619 5.163 4.550 -0.010 0.000 0.343 354 Y C -1.852 174.172 175.900 0.207 0.000 0.994 354 Y CA -0.552 57.666 58.100 0.196 0.000 1.031 354 Y CB 2.381 40.918 38.460 0.127 0.000 1.246 354 Y HN 0.930 nan 8.280 nan 0.000 0.449 355 A N 6.651 129.135 122.820 -0.559 0.000 2.342 355 A HA 0.647 4.961 4.320 -0.009 0.000 0.323 355 A C -0.605 176.568 177.584 -0.685 0.000 1.125 355 A CA -1.012 50.805 52.037 -0.367 0.000 0.785 355 A CB 0.932 19.822 19.000 -0.184 0.000 1.221 355 A HN 0.924 nan 8.150 nan 0.000 0.463 356 R N 2.452 122.809 120.500 -0.239 0.000 2.811 356 R HA 0.239 4.574 4.340 -0.009 0.000 0.265 356 R C -0.334 175.894 176.300 -0.121 0.000 1.026 356 R CA 0.140 56.177 56.100 -0.105 0.000 1.142 356 R CB 0.205 30.566 30.300 0.102 0.000 1.027 356 R HN 0.739 nan 8.270 nan 0.000 0.465 357 M N 3.621 123.205 119.600 -0.027 0.000 2.233 357 M HA 0.171 4.645 4.480 -0.009 0.000 0.350 357 M C 0.266 176.575 176.300 0.015 0.000 1.176 357 M CA -0.063 55.234 55.300 -0.004 0.000 1.150 357 M CB 1.066 33.695 32.600 0.048 0.000 1.530 357 M HN 0.552 nan 8.290 nan 0.000 0.459 358 R N 1.704 122.208 120.500 0.007 0.000 2.421 358 R HA 0.539 4.873 4.340 -0.009 0.000 0.305 358 R C -0.065 176.245 176.300 0.016 0.000 1.039 358 R CA -0.279 55.827 56.100 0.011 0.000 1.003 358 R CB -0.238 30.064 30.300 0.004 0.000 0.959 358 R HN 0.803 nan 8.270 nan 0.000 0.427 359 G N 0.509 109.318 108.800 0.014 0.000 2.788 359 G HA2 0.492 4.446 3.960 -0.009 0.000 0.293 359 G HA3 0.492 4.446 3.960 -0.009 0.000 0.293 359 G C -0.231 174.637 174.900 -0.052 0.000 1.392 359 G CA -0.434 44.664 45.100 -0.003 0.000 0.810 359 G HN 0.531 nan 8.290 nan 0.000 0.508 360 A N -1.200 121.525 122.820 -0.158 0.000 1.887 360 A HA 0.398 4.712 4.320 -0.009 0.000 0.212 360 A C 0.933 178.301 177.584 -0.359 0.000 1.198 360 A CA 0.983 52.804 52.037 -0.361 0.000 0.628 360 A CB -0.356 18.245 19.000 -0.665 0.000 0.847 360 A HN 0.599 nan 8.150 nan 0.000 0.449 361 H N -2.227 116.892 119.070 0.082 0.000 2.797 361 H HA 0.750 5.301 4.556 -0.009 0.000 0.362 361 H C -0.942 174.453 175.328 0.111 0.000 1.183 361 H CA -0.093 56.009 56.048 0.091 0.000 1.197 361 H CB 1.355 31.171 29.762 0.090 0.000 1.835 361 H HN 0.186 nan 8.280 nan 0.000 0.567 362 T N 0.492 115.197 114.554 0.252 0.000 2.774 362 T HA 0.296 4.641 4.350 -0.009 0.000 0.325 362 T C -1.657 173.151 174.700 0.180 0.000 1.753 362 T CA -0.922 61.296 62.100 0.196 0.000 1.024 362 T CB 1.359 70.323 68.868 0.160 0.000 1.628 362 T HN 0.991 nan 8.240 nan 0.000 0.497 363 N N 0.579 119.362 118.700 0.139 0.000 2.455 363 N HA 0.501 5.236 4.740 -0.009 0.000 0.278 363 N C 0.185 175.730 175.510 0.059 0.000 1.291 363 N CA -0.658 52.450 53.050 0.097 0.000 0.780 363 N CB 0.898 39.401 38.487 0.026 0.000 1.520 363 N HN 0.339 nan 8.380 nan 0.000 0.486 364 D N 0.071 120.512 120.400 0.068 0.000 2.092 364 D HA -0.112 4.522 4.640 -0.009 0.000 0.193 364 D C 1.712 177.969 176.300 -0.071 0.000 0.994 364 D CA 1.438 55.521 54.000 0.138 0.000 0.828 364 D CB -0.356 40.523 40.800 0.132 0.000 0.963 364 D HN 0.357 nan 8.370 nan 0.000 0.450 365 V N 1.268 120.979 119.914 -0.338 0.000 2.380 365 V HA -0.262 3.853 4.120 -0.009 0.000 0.251 365 V C 2.318 178.137 176.094 -0.458 0.000 1.063 365 V CA 1.619 63.585 62.300 -0.556 0.000 1.055 365 V CB -0.437 30.674 31.823 -1.186 0.000 0.657 365 V HN 0.206 nan 8.190 nan 0.000 0.455 366 K N -0.474 119.714 120.400 -0.355 0.000 2.097 366 K HA -0.200 4.114 4.320 -0.009 0.000 0.205 366 K C 2.322 178.820 176.600 -0.171 0.000 1.050 366 K CA 1.465 57.664 56.287 -0.147 0.000 0.938 366 K CB -0.184 32.316 32.500 0.001 0.000 0.718 366 K HN 0.506 nan 8.250 nan 0.000 0.442 367 Q N 0.503 120.191 119.800 -0.187 0.000 2.119 367 Q HA -0.136 4.198 4.340 -0.009 0.000 0.201 367 Q C 2.103 177.624 176.000 -0.798 0.000 0.972 367 Q CA 0.891 56.515 55.803 -0.298 0.000 0.847 367 Q CB -0.011 28.686 28.738 -0.069 0.000 0.903 367 Q HN 0.153 nan 8.270 nan 0.000 0.433 368 L N 0.149 120.842 121.223 -0.884 0.000 2.046 368 L HA -0.162 4.172 4.340 -0.009 0.000 0.208 368 L C 2.037 178.455 176.870 -0.754 0.000 1.077 368 L CA 1.933 56.178 54.840 -0.991 0.000 0.747 368 L CB -0.789 40.873 42.059 -0.662 0.000 0.896 368 L HN 0.124 nan 8.230 nan 0.000 0.432 369 T N -0.521 113.708 114.554 -0.542 0.000 2.652 369 T HA -0.227 4.117 4.350 -0.009 0.000 0.267 369 T C 1.700 176.119 174.700 -0.467 0.000 1.039 369 T CA 1.870 63.711 62.100 -0.433 0.000 1.153 369 T CB -0.315 68.453 68.868 -0.166 0.000 0.863 369 T HN 0.438 nan 8.240 nan 0.000 0.428 370 E N 0.994 120.926 120.200 -0.446 0.000 2.070 370 E HA -0.149 4.195 4.350 -0.009 0.000 0.197 370 E C 2.552 178.614 176.600 -0.896 0.000 1.004 370 E CA 1.167 57.277 56.400 -0.484 0.000 0.805 370 E CB -0.310 29.226 29.700 -0.273 0.000 0.744 370 E HN 0.491 nan 8.360 nan 0.000 0.451 371 A N 0.685 122.723 122.820 -1.303 0.000 1.883 371 A HA -0.188 4.127 4.320 -0.009 0.000 0.217 371 A C 2.514 179.676 177.584 -0.703 0.000 1.186 371 A CA 1.503 52.790 52.037 -1.250 0.000 0.624 371 A CB -0.814 17.578 19.000 -1.013 0.000 0.822 371 A HN 0.145 nan 8.150 nan 0.000 0.444 372 V N 0.258 119.765 119.914 -0.678 0.000 2.287 372 V HA -0.286 3.829 4.120 -0.009 0.000 0.248 372 V C 2.752 178.573 176.094 -0.455 0.000 1.053 372 V CA 2.132 64.028 62.300 -0.674 0.000 1.027 372 V CB -0.794 30.439 31.823 -0.984 0.000 0.646 372 V HN 0.583 nan 8.190 nan 0.000 0.447 373 Q N 0.059 119.629 119.800 -0.383 0.000 2.135 373 Q HA -0.264 4.070 4.340 -0.009 0.000 0.204 373 Q C 2.206 178.113 176.000 -0.155 0.000 0.981 373 Q CA 1.881 57.556 55.803 -0.214 0.000 0.856 373 Q CB -0.494 28.152 28.738 -0.153 0.000 0.902 373 Q HN 0.686 nan 8.270 nan 0.000 0.425 374 K N 0.651 120.925 120.400 -0.209 0.000 2.097 374 K HA -0.056 4.258 4.320 -0.009 0.000 0.205 374 K C 2.058 178.582 176.600 -0.127 0.000 1.050 374 K CA 0.719 56.931 56.287 -0.124 0.000 0.938 374 K CB -0.017 32.419 32.500 -0.108 0.000 0.718 374 K HN 0.129 nan 8.250 nan 0.000 0.442 375 I N 0.696 121.140 120.570 -0.209 0.000 2.353 375 I HA -0.197 3.967 4.170 -0.009 0.000 0.248 375 I C 2.018 178.111 176.117 -0.041 0.000 1.119 375 I CA 1.022 62.190 61.300 -0.221 0.000 1.417 375 I CB -0.322 37.505 38.000 -0.289 0.000 1.078 375 I HN 0.211 nan 8.210 nan 0.000 0.421 376 T N 0.347 114.919 114.554 0.031 0.000 2.708 376 T HA -0.164 4.181 4.350 -0.009 0.000 0.266 376 T C 1.922 176.638 174.700 0.027 0.000 1.037 376 T CA 2.147 64.288 62.100 0.068 0.000 1.146 376 T CB -0.332 68.572 68.868 0.060 0.000 0.865 376 T HN 0.366 nan 8.240 nan 0.000 0.435 377 T N 1.489 116.045 114.554 0.004 0.000 2.746 377 T HA -0.099 4.246 4.350 -0.009 0.000 0.267 377 T C 1.907 176.607 174.700 -0.000 0.000 1.039 377 T CA 1.366 63.470 62.100 0.007 0.000 1.142 377 T CB -0.235 68.637 68.868 0.006 0.000 0.866 377 T HN 0.549 nan 8.240 nan 0.000 0.444 378 E N 0.883 121.076 120.200 -0.010 0.000 2.106 378 E HA -0.119 4.225 4.350 -0.009 0.000 0.192 378 E C 2.174 178.750 176.600 -0.040 0.000 0.984 378 E CA 1.199 57.584 56.400 -0.024 0.000 0.806 378 E CB -0.020 29.676 29.700 -0.008 0.000 0.750 378 E HN 0.397 nan 8.360 nan 0.000 0.458 379 S N 0.769 116.493 115.700 0.041 0.000 2.368 379 S HA -0.099 4.366 4.470 -0.009 0.000 0.224 379 S C 1.916 176.575 174.600 0.097 0.000 1.029 379 S CA 0.762 59.073 58.200 0.185 0.000 0.988 379 S CB -0.104 63.199 63.200 0.172 0.000 0.838 379 S HN 0.293 nan 8.310 nan 0.000 0.462 380 I N 1.691 122.285 120.570 0.041 0.000 2.163 380 I HA -0.118 4.046 4.170 -0.009 0.000 0.243 380 I C 2.338 178.445 176.117 -0.018 0.000 1.085 380 I CA 1.035 62.350 61.300 0.025 0.000 1.347 380 I CB -1.586 36.429 38.000 0.025 0.000 1.044 380 I HN 0.150 nan 8.210 nan 0.000 0.408 381 V N 1.292 121.177 119.914 -0.048 0.000 2.255 381 V HA -0.273 3.842 4.120 -0.009 0.000 0.247 381 V C 2.428 178.413 176.094 -0.182 0.000 1.051 381 V CA 1.985 64.234 62.300 -0.085 0.000 1.018 381 V CB -0.340 31.437 31.823 -0.078 0.000 0.641 381 V HN 0.299 nan 8.190 nan 0.000 0.445 382 I N -2.257 118.107 120.570 -0.344 0.000 2.584 382 I HA -0.100 4.064 4.170 -0.009 0.000 0.255 382 I C 1.874 177.524 176.117 -0.777 0.000 1.145 382 I CA 1.090 61.976 61.300 -0.690 0.000 1.462 382 I CB -0.098 37.143 38.000 -1.264 0.000 1.102 382 I HN 0.397 nan 8.210 nan 0.000 0.433 383 W N 0.145 121.294 121.300 -0.252 0.000 2.714 383 W HA 0.362 5.016 4.660 -0.010 0.000 0.353 383 W C 1.460 177.863 176.519 -0.193 0.000 0.999 383 W CA 0.587 57.715 57.345 -0.362 0.000 1.629 383 W CB 0.164 29.273 29.460 -0.585 0.000 1.106 383 W HN 0.285 nan 8.180 nan 0.000 0.545 384 G N 2.320 111.152 108.800 0.053 0.000 2.184 384 G HA2 -0.316 3.638 3.960 -0.009 0.000 0.264 384 G HA3 -0.316 3.638 3.960 -0.009 0.000 0.264 384 G C 0.215 175.153 174.900 0.063 0.000 0.975 384 G CA 1.078 46.210 45.100 0.052 0.000 0.642 384 G HN 0.348 nan 8.290 nan 0.000 0.536 385 K N -1.147 119.297 120.400 0.073 0.000 2.556 385 K HA 0.670 4.984 4.320 -0.009 0.000 0.274 385 K C -0.788 175.822 176.600 0.017 0.000 0.966 385 K CA -0.729 55.584 56.287 0.042 0.000 0.865 385 K CB 0.969 33.487 32.500 0.031 0.000 1.444 385 K HN -0.003 nan 8.250 nan 0.000 0.433 386 T N 3.690 118.245 114.554 0.003 0.000 2.794 386 T HA 0.271 4.616 4.350 -0.009 0.000 0.296 386 T C -2.097 172.527 174.700 -0.126 0.000 0.949 386 T CA -0.838 61.250 62.100 -0.020 0.000 1.101 386 T CB 0.592 69.486 68.868 0.043 0.000 0.905 386 T HN 0.458 nan 8.240 nan 0.000 0.516 387 P HA 0.317 nan 4.420 nan 0.000 0.276 387 P C -0.602 176.368 177.300 -0.549 0.000 1.244 387 P CA -0.747 62.069 63.100 -0.475 0.000 0.801 387 P CB 1.066 32.373 31.700 -0.655 0.000 1.006 388 K N 1.214 121.349 120.400 -0.443 0.000 2.205 388 K HA 0.372 4.686 4.320 -0.009 0.000 0.279 388 K C -0.280 176.085 176.600 -0.393 0.000 1.027 388 K CA -0.273 55.848 56.287 -0.277 0.000 0.932 388 K CB 0.384 32.781 32.500 -0.171 0.000 1.032 388 K HN 0.343 nan 8.250 nan 0.000 0.466 389 F N 1.658 121.552 119.950 -0.093 0.000 2.397 389 F HA 0.318 4.840 4.527 -0.009 0.000 0.331 389 F C 0.496 176.298 175.800 0.002 0.000 1.090 389 F CA -0.540 57.412 58.000 -0.081 0.000 1.065 389 F CB 1.212 40.139 39.000 -0.122 0.000 1.184 389 F HN 0.145 nan 8.300 nan 0.000 0.499 390 K N 4.030 124.537 120.400 0.178 0.000 2.507 390 K HA 0.570 4.885 4.320 -0.009 0.000 0.253 390 K C -1.359 175.337 176.600 0.161 0.000 0.969 390 K CA -0.312 56.060 56.287 0.142 0.000 0.908 390 K CB 1.309 33.840 32.500 0.050 0.000 1.127 390 K HN 0.476 nan 8.250 nan 0.000 0.437 391 L N 3.074 124.426 121.223 0.215 0.000 2.319 391 L HA 0.528 4.863 4.340 -0.009 0.000 0.267 391 L C -2.282 174.722 176.870 0.224 0.000 1.011 391 L CA -2.457 52.454 54.840 0.118 0.000 0.818 391 L CB 1.985 43.947 42.059 -0.162 0.000 1.316 391 L HN 0.291 nan 8.230 nan 0.000 0.432 392 P HA 0.344 nan 4.420 nan 0.000 0.212 392 P C -0.948 176.485 177.300 0.221 0.000 1.816 392 P CA 0.347 63.595 63.100 0.247 0.000 0.944 392 P CB -0.043 31.747 31.700 0.151 0.000 1.896 393 I N -0.701 120.027 120.570 0.264 0.000 2.685 393 I HA 0.188 4.353 4.170 -0.009 0.000 0.289 393 I C -0.820 175.247 176.117 -0.084 0.000 1.292 393 I CA -0.849 60.458 61.300 0.012 0.000 1.050 393 I CB 1.785 39.719 38.000 -0.110 0.000 1.301 393 I HN -0.205 nan 8.210 nan 0.000 0.425 394 Q N 5.857 125.392 119.800 -0.443 0.000 2.386 394 Q HA 0.078 4.413 4.340 -0.009 0.000 0.282 394 Q C 0.701 176.698 176.000 -0.005 0.000 1.050 394 Q CA 0.028 55.495 55.803 -0.560 0.000 0.918 394 Q CB 0.814 29.280 28.738 -0.455 0.000 1.266 394 Q HN 0.561 nan 8.270 nan 0.000 0.423 395 K N 2.241 122.650 120.400 0.015 0.000 2.063 395 K HA -0.164 4.151 4.320 -0.009 0.000 0.208 395 K C 1.649 178.381 176.600 0.221 0.000 1.048 395 K CA 1.369 57.754 56.287 0.165 0.000 0.928 395 K CB 0.126 32.617 32.500 -0.015 0.000 0.713 395 K HN 0.583 nan 8.250 nan 0.000 0.442 396 E N -0.053 120.207 120.200 0.099 0.000 2.110 396 E HA -0.124 4.220 4.350 -0.009 0.000 0.193 396 E C 1.926 178.607 176.600 0.136 0.000 0.988 396 E CA 1.246 57.710 56.400 0.107 0.000 0.804 396 E CB -0.027 29.696 29.700 0.038 0.000 0.745 396 E HN 0.255 nan 8.360 nan 0.000 0.458 397 T N 0.688 115.304 114.554 0.102 0.000 2.746 397 T HA -0.183 4.162 4.350 -0.009 0.000 0.267 397 T C 1.204 176.044 174.700 0.233 0.000 1.039 397 T CA 0.987 63.144 62.100 0.094 0.000 1.142 397 T CB -0.291 68.576 68.868 -0.002 0.000 0.866 397 T HN 0.440 nan 8.240 nan 0.000 0.444 398 W N 1.848 123.237 121.300 0.148 0.000 2.381 398 W HA -0.107 4.547 4.660 -0.010 0.000 0.301 398 W C 2.159 178.988 176.519 0.516 0.000 1.205 398 W CA 1.413 58.913 57.345 0.260 0.000 1.285 398 W CB -0.142 29.489 29.460 0.284 0.000 1.133 398 W HN 0.374 nan 8.180 nan 0.000 0.521 399 E N -0.296 120.189 120.200 0.475 0.000 2.047 399 E HA -0.195 4.149 4.350 -0.009 0.000 0.191 399 E C 2.045 178.736 176.600 0.152 0.000 0.987 399 E CA 2.124 58.878 56.400 0.590 0.000 0.799 399 E CB -0.324 29.673 29.700 0.495 0.000 0.752 399 E HN -0.011 nan 8.360 nan 0.000 0.449 400 T N 1.105 115.720 114.554 0.103 0.000 2.759 400 T HA -0.195 4.149 4.350 -0.009 0.000 0.269 400 T C 1.154 175.817 174.700 -0.061 0.000 1.042 400 T CA 1.351 63.442 62.100 -0.014 0.000 1.140 400 T CB -0.373 68.513 68.868 0.031 0.000 0.864 400 T HN 0.450 nan 8.240 nan 0.000 0.455 401 W N 1.723 122.900 121.300 -0.204 0.000 2.381 401 W HA -0.129 4.524 4.660 -0.011 0.000 0.321 401 W C 2.356 178.673 176.519 -0.337 0.000 1.196 401 W CA 1.386 58.567 57.345 -0.274 0.000 1.304 401 W CB -0.746 28.529 29.460 -0.307 0.000 1.166 401 W HN 0.452 nan 8.180 nan 0.000 0.473 402 W N 2.991 123.919 121.300 -0.620 0.000 2.318 402 W HA -0.263 4.392 4.660 -0.009 0.000 0.313 402 W C 1.946 178.235 176.519 -0.383 0.000 1.221 402 W CA 2.923 59.883 57.345 -0.642 0.000 1.266 402 W CB -1.928 27.152 29.460 -0.632 0.000 1.150 402 W HN 0.015 nan 8.180 nan 0.000 0.496 403 T N -1.031 112.619 114.554 -1.507 0.000 2.929 403 T HA -0.175 4.170 4.350 -0.009 0.000 0.271 403 T C 1.279 175.590 174.700 -0.647 0.000 1.085 403 T CA 1.663 62.979 62.100 -1.307 0.000 1.125 403 T CB -0.314 67.870 68.868 -1.140 0.000 0.874 403 T HN 0.132 nan 8.240 nan 0.000 0.494 404 E N -0.615 119.280 120.200 -0.508 0.000 2.562 404 E HA 0.212 4.556 4.350 -0.009 0.000 0.214 404 E C -0.391 176.040 176.600 -0.282 0.000 0.979 404 E CA -0.381 55.825 56.400 -0.324 0.000 1.002 404 E CB 0.128 29.693 29.700 -0.225 0.000 1.048 404 E HN 0.566 nan 8.360 nan 0.000 0.488 405 Y N 2.255 122.171 120.300 -0.640 0.000 2.411 405 Y HA -0.060 4.484 4.550 -0.010 0.000 0.333 405 Y C 1.326 177.001 175.900 -0.375 0.000 1.186 405 Y CA -0.943 56.748 58.100 -0.681 0.000 1.381 405 Y CB 0.429 38.180 38.460 -1.182 0.000 1.273 405 Y HN 0.108 nan 8.280 nan 0.000 0.546 406 W N 4.083 124.993 121.300 -0.649 0.000 2.611 406 W HA 0.040 4.695 4.660 -0.009 0.000 0.251 406 W C -0.766 175.438 176.519 -0.525 0.000 1.265 406 W CA 0.135 57.181 57.345 -0.498 0.000 1.295 406 W CB -0.389 28.839 29.460 -0.386 0.000 1.129 406 W HN 0.515 nan 8.180 nan 0.000 0.630 407 Q N 0.506 119.401 119.800 -1.509 0.000 2.241 407 Q HA 0.588 4.923 4.340 -0.009 0.000 0.262 407 Q C -0.465 175.258 176.000 -0.462 0.000 1.014 407 Q CA -0.665 54.471 55.803 -1.112 0.000 0.885 407 Q CB 2.153 30.079 28.738 -1.353 0.000 1.311 407 Q HN -0.046 nan 8.270 nan 0.000 0.461 408 A N 1.068 123.727 122.820 -0.268 0.000 2.366 408 A HA 0.514 4.829 4.320 -0.009 0.000 0.272 408 A C -0.243 177.361 177.584 0.034 0.000 1.135 408 A CA 0.137 52.133 52.037 -0.069 0.000 0.804 408 A CB 0.872 19.843 19.000 -0.050 0.000 1.064 408 A HN 0.542 nan 8.150 nan 0.000 0.499 409 T N 1.019 115.675 114.554 0.170 0.000 2.843 409 T HA 0.618 4.963 4.350 -0.009 0.000 0.302 409 T C -2.152 172.825 174.700 0.462 0.000 1.232 409 T CA -0.273 61.997 62.100 0.284 0.000 1.009 409 T CB 0.950 70.013 68.868 0.325 0.000 1.254 409 T HN 1.064 nan 8.240 nan 0.000 0.504 410 W N 3.819 125.257 121.300 0.230 0.000 3.645 410 W HA 0.630 5.284 4.660 -0.009 0.000 0.285 410 W C -2.500 174.077 176.519 0.096 0.000 1.266 410 W CA -0.866 56.608 57.345 0.215 0.000 1.212 410 W CB 0.999 30.509 29.460 0.083 0.000 1.306 410 W HN 0.521 nan 8.180 nan 0.000 0.552 411 I N 6.624 126.724 120.570 -0.784 0.000 2.509 411 I HA 0.370 4.535 4.170 -0.009 0.000 0.293 411 I C -1.633 173.563 176.117 -1.534 0.000 1.020 411 I CA -2.643 58.011 61.300 -1.076 0.000 1.088 411 I CB 1.480 38.690 38.000 -1.316 0.000 1.267 411 I HN 0.196 nan 8.210 nan 0.000 0.430 412 P HA 0.050 nan 4.420 nan 0.000 0.280 412 P C -0.075 177.059 177.300 -0.276 0.000 1.278 412 P CA -0.404 62.220 63.100 -0.794 0.000 0.787 412 P CB 0.725 32.277 31.700 -0.248 0.000 1.163 413 E N 0.322 120.493 120.200 -0.049 0.000 2.529 413 E HA 0.008 4.353 4.350 -0.009 0.000 0.259 413 E C -0.629 176.070 176.600 0.165 0.000 0.966 413 E CA 0.183 56.601 56.400 0.030 0.000 0.937 413 E CB 0.125 29.834 29.700 0.016 0.000 0.923 413 E HN 0.380 nan 8.360 nan 0.000 0.468 414 W N 2.630 123.850 121.300 -0.133 0.000 2.959 414 W HA 0.520 5.175 4.660 -0.009 0.000 0.358 414 W C -1.503 174.967 176.519 -0.082 0.000 1.228 414 W CA -0.800 56.487 57.345 -0.096 0.000 1.183 414 W CB 0.535 29.881 29.460 -0.190 0.000 1.467 414 W HN 0.430 nan 8.180 nan 0.000 0.578 415 E N 0.911 121.175 120.200 0.107 0.000 2.367 415 E HA 0.374 4.719 4.350 -0.009 0.000 0.273 415 E C -1.677 175.084 176.600 0.269 0.000 0.903 415 E CA -1.007 55.357 56.400 -0.060 0.000 0.764 415 E CB 3.229 32.899 29.700 -0.051 0.000 1.252 415 E HN 0.240 nan 8.360 nan 0.000 0.446 416 F N 2.515 122.479 119.950 0.024 0.000 2.443 416 F HA 0.355 4.877 4.527 -0.009 0.000 0.353 416 F C -0.798 175.053 175.800 0.086 0.000 1.101 416 F CA -0.548 57.550 58.000 0.163 0.000 1.226 416 F CB 0.853 39.917 39.000 0.107 0.000 1.140 416 F HN 0.142 nan 8.300 nan 0.000 0.557 417 V N 7.098 126.772 119.914 -0.399 0.000 2.487 417 V HA 0.338 4.453 4.120 -0.009 0.000 0.298 417 V C -0.670 174.949 176.094 -0.791 0.000 1.028 417 V CA -0.773 61.218 62.300 -0.516 0.000 0.860 417 V CB 1.363 33.095 31.823 -0.153 0.000 0.991 417 V HN 0.821 nan 8.190 nan 0.000 0.427 418 N N 4.734 122.954 118.700 -0.800 0.000 3.124 418 N HA 0.183 4.918 4.740 -0.009 0.000 0.284 418 N C 0.217 175.639 175.510 -0.146 0.000 1.209 418 N CA 0.335 53.110 53.050 -0.458 0.000 1.149 418 N CB 0.208 38.503 38.487 -0.321 0.000 1.434 418 N HN 0.930 nan 8.380 nan 0.000 0.529 419 T N -0.854 113.657 114.554 -0.073 0.000 2.867 419 T HA 0.432 4.776 4.350 -0.009 0.000 0.286 419 T C -1.157 173.549 174.700 0.011 0.000 1.022 419 T CA -1.240 60.846 62.100 -0.024 0.000 0.933 419 T CB 0.565 69.426 68.868 -0.011 0.000 1.280 419 T HN -0.014 nan 8.240 nan 0.000 0.566 420 P HA -0.048 nan 4.420 nan 0.000 0.216 420 P C -1.520 175.790 177.300 0.016 0.000 1.151 420 P CA 1.487 64.592 63.100 0.009 0.000 0.953 420 P CB -1.265 30.434 31.700 -0.001 0.000 0.789 421 P HA 0.488 nan 4.420 nan 0.000 0.307 421 P C -1.030 176.287 177.300 0.028 0.000 1.307 421 P CA -0.369 62.734 63.100 0.006 0.000 0.814 421 P CB 1.627 33.308 31.700 -0.032 0.000 1.311 422 L N -0.222 121.004 121.223 0.006 0.000 2.614 422 L HA 0.232 4.566 4.340 -0.009 0.000 0.264 422 L C -0.454 176.379 176.870 -0.062 0.000 0.940 422 L CA -1.040 53.811 54.840 0.018 0.000 0.903 422 L CB 2.337 44.419 42.059 0.038 0.000 1.306 422 L HN 0.053 nan 8.230 nan 0.000 0.410 423 V N 4.076 123.965 119.914 -0.041 0.000 2.655 423 V HA 0.214 4.328 4.120 -0.009 0.000 0.300 423 V C 0.267 176.244 176.094 -0.194 0.000 1.044 423 V CA 0.317 62.562 62.300 -0.091 0.000 1.095 423 V CB 1.057 32.874 31.823 -0.011 0.000 0.952 423 V HN 0.867 nan 8.190 nan 0.000 0.485 424 K N 4.320 124.520 120.400 -0.333 0.000 2.571 424 K HA 0.671 4.986 4.320 -0.009 0.000 0.289 424 K C -1.778 174.518 176.600 -0.507 0.000 1.028 424 K CA -1.124 54.926 56.287 -0.395 0.000 0.895 424 K CB 1.493 33.716 32.500 -0.462 0.000 1.534 424 K HN 0.333 nan 8.250 nan 0.000 0.421 425 L N 1.857 122.848 121.223 -0.387 0.000 2.275 425 L HA 0.343 4.677 4.340 -0.009 0.000 0.288 425 L C 0.271 176.969 176.870 -0.288 0.000 1.046 425 L CA -0.726 53.931 54.840 -0.306 0.000 0.805 425 L CB 0.556 42.531 42.059 -0.141 0.000 1.193 425 L HN 0.713 nan 8.230 nan 0.000 0.426 426 W N 2.157 123.396 121.300 -0.101 0.000 2.443 426 W HA -0.057 4.600 4.660 -0.004 0.000 0.296 426 W C 0.351 176.927 176.519 0.095 0.000 1.202 426 W CA 0.209 57.563 57.345 0.014 0.000 1.312 426 W CB 0.135 29.660 29.460 0.110 0.000 1.120 426 W HN 0.482 nan 8.180 nan 0.000 0.536 427 Y N -1.871 118.591 120.300 0.269 0.000 2.615 427 Y HA 0.632 5.179 4.550 -0.005 0.000 0.341 427 Y C -0.933 175.046 175.900 0.132 0.000 1.089 427 Y CA -2.358 55.845 58.100 0.171 0.000 1.049 427 Y CB 0.812 39.360 38.460 0.147 0.000 1.296 427 Y HN -0.150 nan 8.280 nan 0.000 0.470 428 Q N 2.540 122.496 119.800 0.260 0.000 2.269 428 Q HA 0.501 4.836 4.340 -0.009 0.000 0.263 428 Q C -1.931 174.187 176.000 0.195 0.000 0.983 428 Q CA -0.619 55.281 55.803 0.163 0.000 0.777 428 Q CB 1.808 30.597 28.738 0.086 0.000 1.273 428 Q HN 0.914 nan 8.270 nan 0.000 0.440 429 L N 2.650 123.994 121.223 0.202 0.000 2.417 429 L HA 0.280 4.615 4.340 -0.009 0.000 0.268 429 L C 0.710 177.664 176.870 0.141 0.000 1.158 429 L CA -0.553 54.388 54.840 0.169 0.000 0.819 429 L CB 0.434 42.586 42.059 0.155 0.000 1.112 429 L HN 0.548 nan 8.230 nan 0.000 0.458 430 E N 1.789 122.089 120.200 0.167 0.000 2.410 430 E HA 0.053 4.397 4.350 -0.009 0.000 0.255 430 E C 0.263 176.973 176.600 0.183 0.000 1.194 430 E CA 0.026 56.516 56.400 0.149 0.000 0.955 430 E CB 0.790 30.576 29.700 0.144 0.000 0.988 430 E HN 0.448 nan 8.360 nan 0.000 0.461 431 K N 0.352 120.797 120.400 0.075 0.000 2.370 431 K HA 0.148 4.463 4.320 -0.009 0.000 0.194 431 K C 0.257 176.826 176.600 -0.051 0.000 1.070 431 K CA 0.251 56.575 56.287 0.061 0.000 0.998 431 K CB 0.775 33.280 32.500 0.009 0.000 0.911 431 K HN 0.294 nan 8.250 nan 0.000 0.533 432 E N 1.037 121.078 120.200 -0.265 0.000 2.369 432 E HA 0.297 4.641 4.350 -0.009 0.000 0.270 432 E C -2.766 173.235 176.600 -0.999 0.000 0.909 432 E CA -2.365 53.707 56.400 -0.547 0.000 0.775 432 E CB 1.890 31.431 29.700 -0.265 0.000 1.270 432 E HN -0.142 nan 8.360 nan 0.000 0.445 433 P HA 0.133 nan 4.420 nan 0.000 0.268 433 P C -0.143 176.989 177.300 -0.280 0.000 1.208 433 P CA 0.177 62.837 63.100 -0.733 0.000 0.777 433 P CB 0.639 32.155 31.700 -0.307 0.000 0.875 434 I N 1.661 122.176 120.570 -0.092 0.000 2.331 434 I HA 0.153 4.318 4.170 -0.009 0.000 0.292 434 I C 0.516 176.624 176.117 -0.016 0.000 0.998 434 I CA -1.062 60.218 61.300 -0.035 0.000 1.267 434 I CB 1.345 39.358 38.000 0.022 0.000 1.386 434 I HN 0.019 nan 8.210 nan 0.000 0.476 435 V N 6.067 125.967 119.914 -0.022 0.000 2.555 435 V HA 0.315 4.429 4.120 -0.009 0.000 0.286 435 V C 1.169 177.264 176.094 0.002 0.000 1.044 435 V CA 0.914 63.207 62.300 -0.011 0.000 1.026 435 V CB 0.631 32.444 31.823 -0.016 0.000 0.981 435 V HN 1.156 nan 8.190 nan 0.000 0.480 436 G N 3.812 112.616 108.800 0.007 0.000 2.176 436 G HA2 -0.102 3.852 3.960 -0.009 0.000 0.253 436 G HA3 -0.102 3.852 3.960 -0.009 0.000 0.253 436 G C 0.302 175.214 174.900 0.021 0.000 0.979 436 G CA 0.129 45.236 45.100 0.011 0.000 0.641 436 G HN 1.445 nan 8.290 nan 0.000 0.530 437 A N -0.047 122.790 122.820 0.029 0.000 2.306 437 A HA 0.739 5.054 4.320 -0.009 0.000 0.314 437 A C 0.298 177.914 177.584 0.052 0.000 1.164 437 A CA 0.073 52.139 52.037 0.049 0.000 0.822 437 A CB 0.763 19.800 19.000 0.062 0.000 1.130 437 A HN 0.477 nan 8.150 nan 0.000 0.496 438 E N 0.555 120.797 120.200 0.070 0.000 2.398 438 E HA 0.243 4.588 4.350 -0.009 0.000 0.263 438 E C -0.607 176.022 176.600 0.048 0.000 1.046 438 E CA 0.227 56.635 56.400 0.014 0.000 0.908 438 E CB 0.505 30.188 29.700 -0.028 0.000 0.963 438 E HN 0.574 nan 8.360 nan 0.000 0.431 439 T N 4.438 118.955 114.554 -0.062 0.000 2.756 439 T HA 0.311 4.655 4.350 -0.009 0.000 0.290 439 T C -0.829 173.777 174.700 -0.158 0.000 0.985 439 T CA -0.383 61.684 62.100 -0.055 0.000 0.955 439 T CB 0.053 68.876 68.868 -0.074 0.000 0.930 439 T HN 0.221 nan 8.240 nan 0.000 0.451 440 F N 3.093 122.934 119.950 -0.183 0.000 2.313 440 F HA 0.366 4.884 4.527 -0.015 0.000 0.369 440 F C -0.145 175.584 175.800 -0.119 0.000 1.109 440 F CA -1.224 56.685 58.000 -0.152 0.000 1.132 440 F CB 0.398 39.239 39.000 -0.265 0.000 1.291 440 F HN 0.540 nan 8.300 nan 0.000 0.496 441 Y N 3.354 123.717 120.300 0.105 0.000 2.504 441 Y HA 0.400 4.943 4.550 -0.012 0.000 0.351 441 Y C 0.452 176.439 175.900 0.145 0.000 0.988 441 Y CA -0.865 57.288 58.100 0.088 0.000 1.239 441 Y CB 0.422 38.903 38.460 0.036 0.000 1.128 441 Y HN 0.384 nan 8.280 nan 0.000 0.525 442 V N 0.034 120.091 119.914 0.239 0.000 2.966 442 V HA 0.819 4.934 4.120 -0.009 0.000 0.317 442 V C -0.642 175.536 176.094 0.139 0.000 1.070 442 V CA -0.490 61.939 62.300 0.215 0.000 1.008 442 V CB 2.135 34.061 31.823 0.172 0.000 1.070 442 V HN 0.617 nan 8.190 nan 0.000 0.457 443 D N -0.191 120.281 120.400 0.120 0.000 2.722 443 D HA 0.663 5.297 4.640 -0.009 0.000 0.231 443 D C -0.534 175.805 176.300 0.065 0.000 1.218 443 D CA 0.576 54.620 54.000 0.074 0.000 0.753 443 D CB 1.869 42.698 40.800 0.049 0.000 1.471 443 D HN 1.204 nan 8.370 nan 0.000 0.455 444 G N -0.276 108.556 108.800 0.054 0.000 2.672 444 G HA2 0.975 4.929 3.960 -0.009 0.000 0.292 444 G HA3 0.975 4.929 3.960 -0.009 0.000 0.292 444 G C -1.569 173.356 174.900 0.042 0.000 1.375 444 G CA -0.197 44.933 45.100 0.049 0.000 0.890 444 G HN 0.782 nan 8.290 nan 0.000 0.476 445 A N -1.119 121.722 122.820 0.036 0.000 2.590 445 A HA 0.935 5.250 4.320 -0.009 0.000 0.296 445 A C -0.655 176.945 177.584 0.027 0.000 1.050 445 A CA 0.232 52.290 52.037 0.036 0.000 0.697 445 A CB 0.951 19.977 19.000 0.044 0.000 1.277 445 A HN 2.419 nan 8.150 nan 0.000 0.411 446 A N 1.250 124.084 122.820 0.022 0.000 2.479 446 A HA 0.839 5.153 4.320 -0.009 0.000 0.296 446 A C -0.593 176.999 177.584 0.013 0.000 1.121 446 A CA -0.691 51.355 52.037 0.015 0.000 0.743 446 A CB 1.227 20.232 19.000 0.008 0.000 1.323 446 A HN 0.980 nan 8.150 nan 0.000 0.415 447 N N 0.262 118.968 118.700 0.009 0.000 2.434 447 N HA 0.136 4.870 4.740 -0.009 0.000 0.272 447 N C 0.770 176.283 175.510 0.004 0.000 1.040 447 N CA -0.365 52.690 53.050 0.007 0.000 0.956 447 N CB 1.006 39.497 38.487 0.006 0.000 1.108 447 N HN 0.661 nan 8.380 nan 0.000 0.481 448 R N 2.487 122.989 120.500 0.003 0.000 2.127 448 R HA -0.167 4.167 4.340 -0.009 0.000 0.238 448 R C 0.695 176.995 176.300 -0.000 0.000 1.134 448 R CA 1.605 57.705 56.100 0.001 0.000 0.975 448 R CB 0.121 30.422 30.300 0.001 0.000 0.865 448 R HN 0.587 nan 8.270 nan 0.000 0.447 449 E N -0.183 120.017 120.200 0.001 0.000 2.045 449 E HA -0.068 4.276 4.350 -0.009 0.000 0.190 449 E C 2.105 178.705 176.600 0.001 0.000 0.968 449 E CA 1.637 58.038 56.400 0.000 0.000 0.813 449 E CB -0.487 29.213 29.700 0.000 0.000 0.780 449 E HN 0.365 nan 8.360 nan 0.000 0.455 450 T N -1.274 113.281 114.554 0.001 0.000 2.995 450 T HA -0.041 4.303 4.350 -0.009 0.000 0.269 450 T C 0.553 175.255 174.700 0.002 0.000 1.091 450 T CA 0.802 62.903 62.100 0.002 0.000 1.128 450 T CB -0.165 68.704 68.868 0.002 0.000 0.891 450 T HN -0.052 nan 8.240 nan 0.000 0.492 451 K N 0.108 120.509 120.400 0.002 0.000 3.192 451 K HA -0.064 4.250 4.320 -0.009 0.000 0.278 451 K C -0.787 175.815 176.600 0.004 0.000 1.164 451 K CA 0.383 56.671 56.287 0.002 0.000 0.816 451 K CB -2.475 30.025 32.500 0.001 0.000 1.256 451 K HN 0.607 nan 8.250 nan 0.000 0.497 452 L N -0.142 121.084 121.223 0.005 0.000 2.305 452 L HA 0.683 5.017 4.340 -0.009 0.000 0.284 452 L C 0.986 177.861 176.870 0.008 0.000 1.013 452 L CA -0.390 54.453 54.840 0.006 0.000 0.819 452 L CB 1.901 43.963 42.059 0.005 0.000 1.227 452 L HN 0.261 nan 8.230 nan 0.000 0.417 453 G N 2.642 111.448 108.800 0.010 0.000 2.818 453 G HA2 0.718 4.672 3.960 -0.009 0.000 0.286 453 G HA3 0.718 4.672 3.960 -0.009 0.000 0.286 453 G C -1.522 173.386 174.900 0.012 0.000 1.364 453 G CA -0.573 44.535 45.100 0.013 0.000 0.938 453 G HN 0.429 nan 8.290 nan 0.000 0.490 454 K N -0.970 119.438 120.400 0.014 0.000 2.477 454 K HA 0.737 5.051 4.320 -0.009 0.000 0.255 454 K C -1.217 175.393 176.600 0.018 0.000 0.952 454 K CA -0.825 55.468 56.287 0.010 0.000 0.826 454 K CB 2.835 35.336 32.500 0.003 0.000 1.331 454 K HN 0.735 nan 8.250 nan 0.000 0.437 455 A N 0.960 123.788 122.820 0.014 0.000 2.408 455 A HA 0.839 5.153 4.320 -0.009 0.000 0.295 455 A C -0.676 176.908 177.584 0.001 0.000 1.040 455 A CA -0.379 51.675 52.037 0.029 0.000 0.707 455 A CB 1.742 20.772 19.000 0.050 0.000 1.235 455 A HN 0.805 nan 8.150 nan 0.000 0.418 456 G N 0.202 109.007 108.800 0.008 0.000 2.706 456 G HA2 0.799 4.753 3.960 -0.009 0.000 0.307 456 G HA3 0.799 4.753 3.960 -0.009 0.000 0.307 456 G C -1.385 173.544 174.900 0.048 0.000 1.307 456 G CA 0.116 45.172 45.100 -0.074 0.000 0.790 456 G HN 1.992 nan 8.290 nan 0.000 0.503 457 Y N -2.049 118.308 120.300 0.094 0.000 2.677 457 Y HA 0.762 5.297 4.550 -0.026 0.000 0.334 457 Y C -1.012 174.952 175.900 0.107 0.000 1.196 457 Y CA -1.671 56.512 58.100 0.137 0.000 1.059 457 Y CB 1.072 39.672 38.460 0.234 0.000 1.315 457 Y HN 1.323 nan 8.280 nan 0.000 0.455 458 V N -0.448 119.753 119.914 0.478 0.000 2.841 458 V HA 0.947 5.062 4.120 -0.009 0.000 0.310 458 V C -0.425 175.772 176.094 0.171 0.000 1.090 458 V CA 0.005 62.473 62.300 0.280 0.000 0.930 458 V CB 1.095 32.981 31.823 0.105 0.000 1.014 458 V HN 1.541 nan 8.190 nan 0.000 0.425 459 T N 0.648 115.197 114.554 -0.008 0.000 2.905 459 T HA 0.433 4.778 4.350 -0.009 0.000 0.283 459 T C 0.808 175.463 174.700 -0.076 0.000 1.031 459 T CA 0.047 62.037 62.100 -0.182 0.000 1.002 459 T CB 1.617 70.092 68.868 -0.654 0.000 1.200 459 T HN 1.084 nan 8.240 nan 0.000 0.560 460 N N -0.282 118.374 118.700 -0.073 0.000 2.457 460 N HA 0.021 4.756 4.740 -0.009 0.000 0.180 460 N C 1.325 176.803 175.510 -0.052 0.000 1.050 460 N CA 0.290 53.327 53.050 -0.023 0.000 0.906 460 N CB -0.156 38.341 38.487 0.018 0.000 0.968 460 N HN 0.571 nan 8.380 nan 0.000 0.445 461 K N -0.890 119.454 120.400 -0.092 0.000 2.404 461 K HA 0.205 4.519 4.320 -0.009 0.000 0.194 461 K C 0.719 177.288 176.600 -0.051 0.000 1.023 461 K CA 0.404 56.650 56.287 -0.069 0.000 1.094 461 K CB 0.337 32.788 32.500 -0.081 0.000 0.841 461 K HN 0.414 nan 8.250 nan 0.000 0.523 462 G N 1.769 110.540 108.800 -0.050 0.000 2.213 462 G HA2 -0.303 3.651 3.960 -0.009 0.000 0.236 462 G HA3 -0.303 3.651 3.960 -0.009 0.000 0.236 462 G C 0.102 174.998 174.900 -0.006 0.000 0.991 462 G CA -0.149 44.936 45.100 -0.025 0.000 0.629 462 G HN 0.332 nan 8.290 nan 0.000 0.517 463 R N 1.052 121.545 120.500 -0.012 0.000 2.623 463 R HA 0.492 4.827 4.340 -0.009 0.000 0.271 463 R C 0.031 176.422 176.300 0.152 0.000 1.043 463 R CA 0.685 56.820 56.100 0.059 0.000 1.083 463 R CB 0.150 30.475 30.300 0.041 0.000 0.974 463 R HN 0.519 nan 8.270 nan 0.000 0.436 464 Q N 1.843 121.740 119.800 0.162 0.000 2.511 464 Q HA 0.431 4.766 4.340 -0.009 0.000 0.289 464 Q C -1.619 174.281 176.000 -0.166 0.000 1.021 464 Q CA -1.014 54.830 55.803 0.067 0.000 0.785 464 Q CB 2.832 31.570 28.738 -0.001 0.000 1.472 464 Q HN 0.544 nan 8.270 nan 0.000 0.411 465 K N 0.246 120.366 120.400 -0.466 0.000 2.598 465 K HA 0.577 4.891 4.320 -0.009 0.000 0.271 465 K C -2.142 174.227 176.600 -0.384 0.000 0.947 465 K CA -0.470 55.534 56.287 -0.472 0.000 0.854 465 K CB 1.977 34.085 32.500 -0.654 0.000 1.401 465 K HN 0.392 nan 8.250 nan 0.000 0.415 466 V N 2.637 122.424 119.914 -0.212 0.000 2.655 466 V HA 0.405 4.519 4.120 -0.009 0.000 0.301 466 V C -1.026 175.016 176.094 -0.086 0.000 1.082 466 V CA -0.911 61.312 62.300 -0.129 0.000 0.899 466 V CB 1.743 33.516 31.823 -0.082 0.000 1.014 466 V HN 0.521 nan 8.190 nan 0.000 0.429 467 V N 6.073 125.951 119.914 -0.061 0.000 2.555 467 V HA 0.553 4.667 4.120 -0.009 0.000 0.302 467 V C -2.491 173.594 176.094 -0.014 0.000 1.038 467 V CA -2.055 60.225 62.300 -0.033 0.000 0.887 467 V CB 2.412 34.222 31.823 -0.022 0.000 0.991 467 V HN 0.703 nan 8.190 nan 0.000 0.434 468 P HA 0.581 nan 4.420 nan 0.000 0.284 468 P C -1.164 176.139 177.300 0.006 0.000 1.253 468 P CA -0.272 62.827 63.100 -0.002 0.000 0.800 468 P CB 0.835 32.533 31.700 -0.003 0.000 0.961 469 L N 1.418 122.647 121.223 0.009 0.000 2.371 469 L HA 0.699 5.034 4.340 -0.009 0.000 0.262 469 L C 0.057 176.934 176.870 0.011 0.000 1.006 469 L CA -0.613 54.235 54.840 0.014 0.000 0.818 469 L CB 2.494 44.565 42.059 0.020 0.000 1.354 469 L HN 0.319 nan 8.230 nan 0.000 0.415 470 T N -1.479 113.082 114.554 0.011 0.000 2.861 470 T HA 0.496 4.841 4.350 -0.009 0.000 0.287 470 T C -0.202 174.502 174.700 0.008 0.000 1.003 470 T CA -0.706 61.399 62.100 0.008 0.000 0.977 470 T CB 1.406 70.278 68.868 0.007 0.000 0.996 470 T HN 0.670 nan 8.240 nan 0.000 0.448 471 N N 0.700 119.404 118.700 0.006 0.000 2.688 471 N HA -0.171 4.563 4.740 -0.009 0.000 0.261 471 N C -0.809 174.704 175.510 0.005 0.000 1.116 471 N CA 1.360 54.413 53.050 0.005 0.000 0.689 471 N CB -1.227 37.263 38.487 0.005 0.000 0.882 471 N HN 1.105 nan 8.380 nan 0.000 0.554 472 T N -0.236 114.321 114.554 0.004 0.000 2.821 472 T HA 0.752 5.096 4.350 -0.009 0.000 0.306 472 T C -0.107 174.591 174.700 -0.003 0.000 1.313 472 T CA 0.197 62.299 62.100 0.003 0.000 1.012 472 T CB 1.109 69.983 68.868 0.010 0.000 1.298 472 T HN 0.517 nan 8.240 nan 0.000 0.502 473 T N 0.594 115.142 114.554 -0.011 0.000 2.889 473 T HA 0.482 4.826 4.350 -0.009 0.000 0.278 473 T C 1.101 175.788 174.700 -0.022 0.000 0.995 473 T CA -0.721 61.364 62.100 -0.024 0.000 0.966 473 T CB 0.769 69.608 68.868 -0.049 0.000 1.237 473 T HN 0.463 nan 8.240 nan 0.000 0.591 474 N N 0.054 118.733 118.700 -0.034 0.000 2.171 474 N HA -0.071 4.663 4.740 -0.009 0.000 0.184 474 N C 2.015 177.502 175.510 -0.039 0.000 1.021 474 N CA 1.097 54.134 53.050 -0.021 0.000 0.854 474 N CB -0.324 38.153 38.487 -0.015 0.000 0.994 474 N HN 0.608 nan 8.380 nan 0.000 0.426 475 Q N 0.965 120.686 119.800 -0.132 0.000 2.061 475 Q HA -0.098 4.236 4.340 -0.009 0.000 0.204 475 Q C 1.819 177.804 176.000 -0.026 0.000 0.984 475 Q CA 1.303 56.968 55.803 -0.229 0.000 0.846 475 Q CB -0.035 28.309 28.738 -0.657 0.000 0.902 475 Q HN 0.351 nan 8.270 nan 0.000 0.421 476 K N -0.091 120.298 120.400 -0.017 0.000 2.097 476 K HA -0.111 4.204 4.320 -0.009 0.000 0.205 476 K C 2.305 178.939 176.600 0.057 0.000 1.050 476 K CA 1.679 57.989 56.287 0.039 0.000 0.938 476 K CB -0.193 32.319 32.500 0.021 0.000 0.718 476 K HN 0.379 nan 8.250 nan 0.000 0.442 477 T N -0.558 114.022 114.554 0.044 0.000 2.867 477 T HA -0.102 4.242 4.350 -0.009 0.000 0.268 477 T C 1.659 176.404 174.700 0.075 0.000 1.057 477 T CA 0.952 63.084 62.100 0.054 0.000 1.136 477 T CB -0.150 68.742 68.868 0.039 0.000 0.874 477 T HN 0.267 nan 8.240 nan 0.000 0.466 478 E N 1.056 121.310 120.200 0.090 0.000 2.150 478 E HA 0.050 4.394 4.350 -0.009 0.000 0.193 478 E C 2.188 178.860 176.600 0.119 0.000 0.985 478 E CA 0.735 57.203 56.400 0.113 0.000 0.814 478 E CB -0.259 29.530 29.700 0.148 0.000 0.752 478 E HN 0.483 nan 8.360 nan 0.000 0.466 479 L N 0.506 121.805 121.223 0.127 0.000 2.095 479 L HA -0.148 4.186 4.340 -0.009 0.000 0.204 479 L C 2.671 179.603 176.870 0.103 0.000 1.080 479 L CA 0.748 55.647 54.840 0.099 0.000 0.759 479 L CB -0.170 41.945 42.059 0.094 0.000 0.914 479 L HN 0.102 nan 8.230 nan 0.000 0.439 480 Q N 0.493 120.359 119.800 0.110 0.000 2.135 480 Q HA -0.195 4.139 4.340 -0.009 0.000 0.204 480 Q C 2.153 178.255 176.000 0.169 0.000 0.981 480 Q CA 2.134 58.028 55.803 0.152 0.000 0.856 480 Q CB -0.211 28.596 28.738 0.115 0.000 0.902 480 Q HN 0.441 nan 8.270 nan 0.000 0.425 481 A N 0.252 123.150 122.820 0.130 0.000 1.877 481 A HA -0.152 4.162 4.320 -0.009 0.000 0.216 481 A C 1.948 179.617 177.584 0.141 0.000 1.186 481 A CA 1.502 53.623 52.037 0.139 0.000 0.620 481 A CB -0.694 18.380 19.000 0.123 0.000 0.822 481 A HN 0.458 nan 8.150 nan 0.000 0.443 482 I N -1.398 119.236 120.570 0.107 0.000 2.208 482 I HA -0.226 3.938 4.170 -0.009 0.000 0.245 482 I C 2.395 178.557 176.117 0.074 0.000 1.097 482 I CA 1.500 62.834 61.300 0.057 0.000 1.363 482 I CB -1.477 36.538 38.000 0.024 0.000 1.051 482 I HN 0.538 nan 8.210 nan 0.000 0.413 483 Y N 1.860 122.143 120.300 -0.029 0.000 2.181 483 Y HA -0.189 4.372 4.550 0.020 0.000 0.288 483 Y C 2.463 178.348 175.900 -0.026 0.000 1.146 483 Y CA 1.404 59.479 58.100 -0.042 0.000 1.164 483 Y CB -0.618 37.829 38.460 -0.022 0.000 0.982 483 Y HN 0.054 nan 8.280 nan 0.000 0.515 484 L N -0.498 120.721 121.223 -0.006 0.000 2.046 484 L HA -0.230 4.105 4.340 -0.009 0.000 0.208 484 L C 2.760 179.622 176.870 -0.013 0.000 1.077 484 L CA 1.285 56.111 54.840 -0.023 0.000 0.747 484 L CB -1.042 41.113 42.059 0.161 0.000 0.896 484 L HN 0.262 nan 8.230 nan 0.000 0.432 485 A N 0.089 122.854 122.820 -0.092 0.000 1.898 485 A HA -0.119 4.196 4.320 -0.009 0.000 0.216 485 A C 2.225 179.397 177.584 -0.687 0.000 1.181 485 A CA 1.259 52.931 52.037 -0.608 0.000 0.620 485 A CB -0.665 18.012 19.000 -0.539 0.000 0.819 485 A HN 0.372 nan 8.150 nan 0.000 0.442 486 L N -0.861 120.137 121.223 -0.375 0.000 2.275 486 L HA -0.190 4.144 4.340 -0.009 0.000 0.215 486 L C 2.624 179.338 176.870 -0.260 0.000 1.119 486 L CA 1.038 55.705 54.840 -0.289 0.000 0.790 486 L CB -0.396 41.590 42.059 -0.123 0.000 0.919 486 L HN 0.522 nan 8.230 nan 0.000 0.443 487 Q N -0.686 118.936 119.800 -0.297 0.000 2.250 487 Q HA -0.072 4.262 4.340 -0.009 0.000 0.200 487 Q C 0.955 176.856 176.000 -0.164 0.000 0.941 487 Q CA 0.750 56.405 55.803 -0.247 0.000 0.872 487 Q CB 0.329 28.862 28.738 -0.343 0.000 0.965 487 Q HN 0.458 nan 8.270 nan 0.000 0.480 488 D N 0.380 120.678 120.400 -0.170 0.000 2.360 488 D HA 0.010 4.645 4.640 -0.009 0.000 0.210 488 D C 0.458 176.736 176.300 -0.038 0.000 1.047 488 D CA 0.258 54.232 54.000 -0.043 0.000 0.854 488 D CB 0.375 41.255 40.800 0.132 0.000 0.936 488 D HN 0.089 nan 8.370 nan 0.000 0.514 489 S N -0.357 115.193 115.700 -0.250 0.000 2.646 489 S HA 0.625 5.090 4.470 -0.009 0.000 0.276 489 S C 0.893 175.455 174.600 -0.062 0.000 1.222 489 S CA -0.615 57.484 58.200 -0.167 0.000 1.014 489 S CB 2.172 65.037 63.200 -0.558 0.000 0.991 489 S HN 0.060 nan 8.310 nan 0.000 0.533 490 G N 0.047 108.858 108.800 0.018 0.000 2.580 490 G HA2 0.309 4.263 3.960 -0.009 0.000 0.225 490 G HA3 0.309 4.263 3.960 -0.009 0.000 0.225 490 G C 0.711 175.607 174.900 -0.007 0.000 1.521 490 G CA -0.689 44.419 45.100 0.012 0.000 1.068 490 G HN 0.693 nan 8.290 nan 0.000 0.564 491 L N -0.413 120.815 121.223 0.009 0.000 2.240 491 L HA 0.158 4.492 4.340 -0.009 0.000 0.211 491 L C 0.715 177.593 176.870 0.014 0.000 1.106 491 L CA 0.963 55.808 54.840 0.009 0.000 0.793 491 L CB -0.190 41.879 42.059 0.018 0.000 0.927 491 L HN 0.421 nan 8.230 nan 0.000 0.446 492 E N -0.405 119.808 120.200 0.022 0.000 2.224 492 E HA 0.521 4.865 4.350 -0.009 0.000 0.265 492 E C -1.316 175.310 176.600 0.044 0.000 0.878 492 E CA -0.252 56.168 56.400 0.033 0.000 0.759 492 E CB 3.307 33.030 29.700 0.037 0.000 1.164 492 E HN -0.188 nan 8.360 nan 0.000 0.414 493 V N 2.829 122.768 119.914 0.042 0.000 3.048 493 V HA 0.405 4.520 4.120 -0.009 0.000 0.303 493 V C -1.810 174.332 176.094 0.079 0.000 1.214 493 V CA -0.740 61.599 62.300 0.065 0.000 0.984 493 V CB 2.442 34.247 31.823 -0.030 0.000 1.054 493 V HN 0.647 nan 8.190 nan 0.000 0.430 494 N N 5.162 123.933 118.700 0.117 0.000 2.408 494 N HA 0.607 5.341 4.740 -0.009 0.000 0.280 494 N C -1.096 174.427 175.510 0.020 0.000 1.002 494 N CA -0.122 52.986 53.050 0.098 0.000 0.907 494 N CB 2.096 40.656 38.487 0.121 0.000 1.161 494 N HN 0.608 nan 8.380 nan 0.000 0.488 495 I N 1.832 122.352 120.570 -0.083 0.000 2.406 495 I HA 0.325 4.490 4.170 -0.009 0.000 0.290 495 I C -0.429 175.574 176.117 -0.189 0.000 0.999 495 I CA -0.911 60.321 61.300 -0.114 0.000 1.124 495 I CB 1.971 39.900 38.000 -0.118 0.000 1.289 495 I HN -0.013 nan 8.210 nan 0.000 0.441 496 V N 4.892 124.675 119.914 -0.218 0.000 2.459 496 V HA 0.596 4.711 4.120 -0.009 0.000 0.295 496 V C -0.027 176.015 176.094 -0.087 0.000 1.029 496 V CA -0.327 61.843 62.300 -0.216 0.000 0.874 496 V CB 1.805 33.387 31.823 -0.402 0.000 0.985 496 V HN 0.805 nan 8.190 nan 0.000 0.438 497 T N 1.431 115.952 114.554 -0.054 0.000 2.883 497 T HA 0.476 4.820 4.350 -0.009 0.000 0.296 497 T C -0.413 174.241 174.700 -0.077 0.000 1.117 497 T CA -0.227 61.871 62.100 -0.004 0.000 1.006 497 T CB 1.919 70.822 68.868 0.057 0.000 1.191 497 T HN 0.880 nan 8.240 nan 0.000 0.508 498 D N 0.138 120.503 120.400 -0.059 0.000 2.479 498 D HA 0.223 4.858 4.640 -0.009 0.000 0.218 498 D C 0.290 176.701 176.300 0.185 0.000 1.177 498 D CA -0.231 53.668 54.000 -0.168 0.000 0.830 498 D CB 0.273 40.944 40.800 -0.216 0.000 1.014 498 D HN 0.258 nan 8.370 nan 0.000 0.503 499 S N 0.485 116.335 115.700 0.250 0.000 2.411 499 S HA 0.070 4.535 4.470 -0.009 0.000 0.304 499 S C 1.090 175.860 174.600 0.282 0.000 1.098 499 S CA -0.412 57.943 58.200 0.259 0.000 1.068 499 S CB 0.581 63.894 63.200 0.188 0.000 1.032 499 S HN 0.177 nan 8.310 nan 0.000 0.511 500 Q N 3.095 123.057 119.800 0.269 0.000 2.170 500 Q HA -0.172 4.163 4.340 -0.009 0.000 0.203 500 Q C 1.153 177.164 176.000 0.019 0.000 0.976 500 Q CA 1.594 57.419 55.803 0.036 0.000 0.858 500 Q CB -0.239 28.501 28.738 0.004 0.000 0.907 500 Q HN 0.983 nan 8.270 nan 0.000 0.433 501 Y N 1.002 121.309 120.300 0.012 0.000 2.181 501 Y HA -0.228 4.315 4.550 -0.011 0.000 0.288 501 Y C 2.208 178.106 175.900 -0.003 0.000 1.146 501 Y CA 1.331 59.434 58.100 0.004 0.000 1.164 501 Y CB -0.428 38.048 38.460 0.026 0.000 0.982 501 Y HN 0.067 nan 8.280 nan 0.000 0.515 502 A N 0.535 123.303 122.820 -0.086 0.000 1.858 502 A HA -0.154 4.160 4.320 -0.009 0.000 0.216 502 A C 2.395 179.867 177.584 -0.185 0.000 1.190 502 A CA 1.668 53.608 52.037 -0.161 0.000 0.617 502 A CB -1.246 17.756 19.000 0.004 0.000 0.827 502 A HN 0.554 nan 8.150 nan 0.000 0.443 503 L N -0.634 120.519 121.223 -0.117 0.000 2.043 503 L HA -0.229 4.105 4.340 -0.009 0.000 0.212 503 L C 2.755 179.505 176.870 -0.200 0.000 1.075 503 L CA 1.478 56.230 54.840 -0.146 0.000 0.752 503 L CB -0.841 41.108 42.059 -0.183 0.000 0.891 503 L HN 0.549 nan 8.230 nan 0.000 0.432 504 G N 0.057 108.713 108.800 -0.240 0.000 2.421 504 G HA2 -0.254 3.700 3.960 -0.009 0.000 0.216 504 G HA3 -0.254 3.700 3.960 -0.009 0.000 0.216 504 G C 1.434 176.209 174.900 -0.208 0.000 1.171 504 G CA 0.545 45.501 45.100 -0.240 0.000 0.775 504 G HN 0.207 nan 8.290 nan 0.000 0.543 505 I N 1.093 121.486 120.570 -0.294 0.000 2.264 505 I HA -0.100 4.064 4.170 -0.009 0.000 0.248 505 I C 2.688 178.699 176.117 -0.177 0.000 1.111 505 I CA 1.022 62.147 61.300 -0.292 0.000 1.382 505 I CB -0.831 36.895 38.000 -0.458 0.000 1.060 505 I HN 0.223 nan 8.210 nan 0.000 0.418 506 I N -0.177 120.311 120.570 -0.137 0.000 2.703 506 I HA -0.166 3.999 4.170 -0.009 0.000 0.259 506 I C 2.183 178.322 176.117 0.037 0.000 1.151 506 I CA 0.545 61.822 61.300 -0.037 0.000 1.470 506 I CB -0.306 37.659 38.000 -0.059 0.000 1.112 506 I HN 0.239 nan 8.210 nan 0.000 0.437 507 Q N 0.777 120.560 119.800 -0.030 0.000 2.488 507 Q HA -0.014 4.320 4.340 -0.009 0.000 0.211 507 Q C 2.133 178.180 176.000 0.079 0.000 0.967 507 Q CA 0.909 56.703 55.803 -0.015 0.000 0.926 507 Q CB 0.075 28.726 28.738 -0.144 0.000 0.992 507 Q HN 0.515 nan 8.270 nan 0.000 0.506 508 A N 0.314 123.207 122.820 0.122 0.000 2.132 508 A HA -0.072 4.243 4.320 -0.009 0.000 0.213 508 A C 0.351 178.147 177.584 0.353 0.000 1.154 508 A CA 0.148 52.364 52.037 0.299 0.000 0.753 508 A CB 0.193 19.348 19.000 0.258 0.000 0.826 508 A HN 0.398 nan 8.150 nan 0.000 0.469 509 Q N -0.953 119.012 119.800 0.275 0.000 2.459 509 Q HA -0.107 4.227 4.340 -0.009 0.000 0.314 509 Q C -2.453 173.708 176.000 0.268 0.000 1.432 509 Q CA 0.405 56.379 55.803 0.285 0.000 0.823 509 Q CB -1.841 27.047 28.738 0.251 0.000 1.124 509 Q HN 0.597 nan 8.270 nan 0.000 0.392 510 P HA 0.082 nan 4.420 nan 0.000 0.281 510 P C -0.102 177.370 177.300 0.286 0.000 1.249 510 P CA 0.064 63.307 63.100 0.238 0.000 0.810 510 P CB 0.910 32.711 31.700 0.168 0.000 1.008 511 D N 0.504 121.051 120.400 0.245 0.000 2.503 511 D HA 0.165 4.800 4.640 -0.009 0.000 0.218 511 D C 0.123 176.506 176.300 0.137 0.000 1.183 511 D CA 0.021 54.182 54.000 0.268 0.000 0.827 511 D CB 0.473 41.539 40.800 0.443 0.000 1.034 511 D HN 0.196 nan 8.370 nan 0.000 0.510 512 K N -0.329 120.149 120.400 0.131 0.000 2.589 512 K HA 0.409 4.724 4.320 -0.009 0.000 0.265 512 K C -2.019 174.657 176.600 0.126 0.000 0.935 512 K CA -0.319 56.021 56.287 0.089 0.000 0.850 512 K CB 2.208 34.765 32.500 0.094 0.000 1.372 512 K HN 0.000 nan 8.250 nan 0.000 0.420 513 S N 0.652 116.417 115.700 0.109 0.000 2.705 513 S HA 0.368 4.832 4.470 -0.009 0.000 0.280 513 S C -0.082 174.586 174.600 0.114 0.000 1.174 513 S CA -0.465 57.842 58.200 0.178 0.000 0.823 513 S CB 1.411 64.762 63.200 0.252 0.000 1.162 513 S HN 0.583 nan 8.310 nan 0.000 0.487 514 E N 0.967 121.240 120.200 0.121 0.000 2.122 514 E HA 0.065 4.410 4.350 -0.009 0.000 0.190 514 E C 0.665 177.301 176.600 0.060 0.000 0.977 514 E CA 0.433 56.871 56.400 0.064 0.000 0.820 514 E CB -0.377 29.345 29.700 0.036 0.000 0.770 514 E HN 0.419 nan 8.360 nan 0.000 0.462 515 S N 1.650 117.407 115.700 0.095 0.000 2.455 515 S HA -0.008 4.457 4.470 -0.009 0.000 0.278 515 S C 1.044 175.656 174.600 0.019 0.000 1.216 515 S CA -0.238 58.003 58.200 0.068 0.000 1.055 515 S CB 0.856 64.126 63.200 0.117 0.000 0.939 515 S HN 0.182 nan 8.310 nan 0.000 0.494 516 E N 3.750 123.945 120.200 -0.008 0.000 2.209 516 E HA -0.176 4.169 4.350 -0.009 0.000 0.196 516 E C 1.510 178.048 176.600 -0.102 0.000 0.993 516 E CA 0.909 57.280 56.400 -0.048 0.000 0.819 516 E CB -0.049 29.625 29.700 -0.044 0.000 0.745 516 E HN 0.726 nan 8.360 nan 0.000 0.477 517 L N 0.271 121.440 121.223 -0.089 0.000 2.093 517 L HA -0.114 4.220 4.340 -0.009 0.000 0.208 517 L C 2.199 178.962 176.870 -0.179 0.000 1.085 517 L CA 1.161 55.909 54.840 -0.153 0.000 0.755 517 L CB -0.303 41.714 42.059 -0.070 0.000 0.904 517 L HN 0.045 nan 8.230 nan 0.000 0.435 518 V N -0.378 119.476 119.914 -0.100 0.000 2.453 518 V HA -0.175 3.939 4.120 -0.009 0.000 0.247 518 V C 2.267 178.279 176.094 -0.136 0.000 1.048 518 V CA 1.367 63.595 62.300 -0.120 0.000 1.049 518 V CB -0.772 30.988 31.823 -0.105 0.000 0.672 518 V HN 0.451 nan 8.190 nan 0.000 0.457 519 N N 0.198 118.833 118.700 -0.109 0.000 2.244 519 N HA -0.151 4.583 4.740 -0.009 0.000 0.183 519 N C 1.938 177.352 175.510 -0.159 0.000 1.016 519 N CA 1.210 54.196 53.050 -0.107 0.000 0.866 519 N CB -0.210 38.231 38.487 -0.077 0.000 0.980 519 N HN 0.589 nan 8.380 nan 0.000 0.430 520 Q N 0.111 119.768 119.800 -0.239 0.000 2.119 520 Q HA 0.021 4.356 4.340 -0.009 0.000 0.201 520 Q C 2.084 177.917 176.000 -0.278 0.000 0.972 520 Q CA 0.707 56.315 55.803 -0.324 0.000 0.847 520 Q CB 0.053 28.394 28.738 -0.661 0.000 0.903 520 Q HN 0.417 nan 8.270 nan 0.000 0.433 521 I N 0.718 121.115 120.570 -0.288 0.000 2.179 521 I HA -0.281 3.884 4.170 -0.009 0.000 0.242 521 I C 2.103 178.113 176.117 -0.179 0.000 1.088 521 I CA 0.752 61.950 61.300 -0.170 0.000 1.357 521 I CB -0.332 37.569 38.000 -0.165 0.000 1.051 521 I HN 0.202 nan 8.210 nan 0.000 0.409 522 I N 0.762 121.216 120.570 -0.194 0.000 2.087 522 I HA -0.307 3.857 4.170 -0.009 0.000 0.240 522 I C 2.595 178.606 176.117 -0.178 0.000 1.054 522 I CA 1.678 62.853 61.300 -0.207 0.000 1.311 522 I CB -1.593 36.345 38.000 -0.104 0.000 1.024 522 I HN 0.313 nan 8.210 nan 0.000 0.402 523 E N 0.484 120.599 120.200 -0.143 0.000 2.147 523 E HA -0.247 4.098 4.350 -0.009 0.000 0.199 523 E C 2.134 178.689 176.600 -0.075 0.000 1.005 523 E CA 1.185 57.515 56.400 -0.116 0.000 0.810 523 E CB -0.214 29.434 29.700 -0.086 0.000 0.736 523 E HN 0.592 nan 8.360 nan 0.000 0.460 524 Q N -0.010 119.756 119.800 -0.056 0.000 2.096 524 Q HA 0.006 4.341 4.340 -0.009 0.000 0.197 524 Q C 2.633 178.582 176.000 -0.085 0.000 0.964 524 Q CA 0.453 56.235 55.803 -0.035 0.000 0.838 524 Q CB -0.279 28.475 28.738 0.027 0.000 0.906 524 Q HN 0.344 nan 8.270 nan 0.000 0.444 525 L N 0.475 121.595 121.223 -0.171 0.000 2.042 525 L HA -0.216 4.119 4.340 -0.009 0.000 0.210 525 L C 2.432 179.257 176.870 -0.075 0.000 1.076 525 L CA 1.050 55.748 54.840 -0.237 0.000 0.749 525 L CB -0.535 41.134 42.059 -0.649 0.000 0.893 525 L HN 0.193 nan 8.230 nan 0.000 0.432 526 I N -0.213 120.344 120.570 -0.022 0.000 2.208 526 I HA -0.330 3.834 4.170 -0.009 0.000 0.245 526 I C 2.480 178.644 176.117 0.079 0.000 1.097 526 I CA 1.516 62.879 61.300 0.105 0.000 1.363 526 I CB -0.337 37.690 38.000 0.045 0.000 1.051 526 I HN 0.257 nan 8.210 nan 0.000 0.413 527 K N 0.541 120.955 120.400 0.024 0.000 2.148 527 K HA -0.064 4.251 4.320 -0.009 0.000 0.204 527 K C 0.693 177.311 176.600 0.029 0.000 1.050 527 K CA 0.601 56.903 56.287 0.025 0.000 0.942 527 K CB -0.011 32.490 32.500 0.003 0.000 0.724 527 K HN 0.160 nan 8.250 nan 0.000 0.446 528 K N 1.311 121.722 120.400 0.017 0.000 2.276 528 K HA -0.017 4.298 4.320 -0.009 0.000 0.259 528 K C 0.847 177.476 176.600 0.048 0.000 1.001 528 K CA 0.556 56.853 56.287 0.017 0.000 0.927 528 K CB 0.600 33.096 32.500 -0.007 0.000 0.969 528 K HN 0.166 nan 8.250 nan 0.000 0.490 529 E N 0.973 121.197 120.200 0.041 0.000 2.307 529 E HA 0.025 4.369 4.350 -0.009 0.000 0.195 529 E C -0.392 176.243 176.600 0.058 0.000 0.975 529 E CA 0.629 57.060 56.400 0.051 0.000 0.878 529 E CB 0.471 30.195 29.700 0.040 0.000 0.845 529 E HN 0.331 nan 8.360 nan 0.000 0.488 530 K N 0.657 121.088 120.400 0.053 0.000 2.575 530 K HA 0.357 4.672 4.320 -0.009 0.000 0.255 530 K C -1.704 174.934 176.600 0.063 0.000 0.953 530 K CA -0.286 56.039 56.287 0.064 0.000 0.840 530 K CB 2.935 35.468 32.500 0.055 0.000 1.303 530 K HN -0.202 nan 8.250 nan 0.000 0.438 531 V N 3.186 123.148 119.914 0.080 0.000 2.577 531 V HA 0.331 4.445 4.120 -0.009 0.000 0.303 531 V C -1.563 174.607 176.094 0.126 0.000 1.042 531 V CA -0.846 61.493 62.300 0.065 0.000 0.872 531 V CB 1.576 33.404 31.823 0.008 0.000 0.998 531 V HN 0.702 nan 8.190 nan 0.000 0.423 532 Y N 6.175 126.474 120.300 -0.002 0.000 2.356 532 Y HA 0.709 5.253 4.550 -0.010 0.000 0.334 532 Y C -1.002 174.894 175.900 -0.006 0.000 0.958 532 Y CA -1.345 56.755 58.100 0.002 0.000 1.196 532 Y CB 1.534 39.994 38.460 -0.001 0.000 1.137 532 Y HN 0.565 nan 8.280 nan 0.000 0.485 533 L N 6.516 127.451 121.223 -0.481 0.000 2.265 533 L HA 0.816 5.150 4.340 -0.009 0.000 0.289 533 L C -0.624 175.878 176.870 -0.614 0.000 1.033 533 L CA -0.342 54.233 54.840 -0.442 0.000 0.814 533 L CB 0.449 42.393 42.059 -0.193 0.000 1.203 533 L HN 0.765 nan 8.230 nan 0.000 0.423 534 A N 4.545 127.040 122.820 -0.541 0.000 2.356 534 A HA 0.695 5.010 4.320 -0.009 0.000 0.323 534 A C -1.771 175.794 177.584 -0.032 0.000 1.119 534 A CA -0.574 51.270 52.037 -0.322 0.000 0.790 534 A CB 0.790 19.607 19.000 -0.305 0.000 1.273 534 A HN 0.784 nan 8.150 nan 0.000 0.452 535 W N 1.835 123.059 121.300 -0.128 0.000 2.689 535 W HA 0.610 5.263 4.660 -0.011 0.000 0.340 535 W C -1.049 175.449 176.519 -0.035 0.000 1.060 535 W CA -0.486 56.812 57.345 -0.077 0.000 1.218 535 W CB 1.935 31.352 29.460 -0.071 0.000 1.410 535 W HN 0.923 nan 8.180 nan 0.000 0.528 536 V N 3.360 122.628 119.914 -1.077 0.000 2.888 536 V HA 0.681 4.796 4.120 -0.009 0.000 0.309 536 V C -2.496 172.689 176.094 -1.515 0.000 1.114 536 V CA -2.731 58.945 62.300 -1.040 0.000 0.940 536 V CB 1.559 33.123 31.823 -0.430 0.000 1.021 536 V HN 0.571 nan 8.190 nan 0.000 0.426 537 P HA 0.244 nan 4.420 nan 0.000 0.267 537 P C -0.095 176.968 177.300 -0.394 0.000 1.201 537 P CA 0.507 63.208 63.100 -0.666 0.000 0.775 537 P CB 0.861 32.405 31.700 -0.260 0.000 0.854 538 A N 1.932 124.616 122.820 -0.225 0.000 2.252 538 A HA 0.395 4.710 4.320 -0.009 0.000 0.305 538 A C 0.275 177.776 177.584 -0.138 0.000 1.097 538 A CA -0.470 51.414 52.037 -0.254 0.000 0.849 538 A CB -0.431 18.373 19.000 -0.326 0.000 1.142 538 A HN 0.764 nan 8.150 nan 0.000 0.499 539 H N -0.303 118.748 119.070 -0.031 0.000 2.626 539 H HA -0.112 4.438 4.556 -0.009 0.000 0.317 539 H C -0.515 174.799 175.328 -0.024 0.000 1.140 539 H CA 1.621 57.657 56.048 -0.019 0.000 1.134 539 H CB -1.577 28.183 29.762 -0.004 0.000 1.486 539 H HN 0.599 nan 8.280 nan 0.000 0.417 540 K N -0.968 119.456 120.400 0.041 0.000 2.587 540 K HA 0.334 4.648 4.320 -0.009 0.000 0.276 540 K C 0.475 177.063 176.600 -0.019 0.000 0.956 540 K CA -0.369 55.925 56.287 0.011 0.000 0.857 540 K CB 1.632 34.129 32.500 -0.005 0.000 1.431 540 K HN 0.151 nan 8.250 nan 0.000 0.420 541 G N 2.041 110.830 108.800 -0.018 0.000 2.789 541 G HA2 0.117 4.072 3.960 -0.009 0.000 0.281 541 G HA3 0.117 4.072 3.960 -0.009 0.000 0.281 541 G C 0.644 175.519 174.900 -0.042 0.000 0.708 541 G CA -0.149 44.933 45.100 -0.029 0.000 2.067 541 G HN 0.392 nan 8.290 nan 0.000 0.554 542 I N 1.234 121.770 120.570 -0.056 0.000 3.228 542 I HA 0.156 4.320 4.170 -0.009 0.000 0.279 542 I C 1.711 177.790 176.117 -0.064 0.000 1.221 542 I CA 1.178 62.447 61.300 -0.051 0.000 1.458 542 I CB -1.236 36.728 38.000 -0.060 0.000 1.105 542 I HN 0.557 nan 8.210 nan 0.000 0.445 543 G N 0.615 109.358 108.800 -0.094 0.000 2.825 543 G HA2 0.018 3.972 3.960 -0.009 0.000 0.684 543 G HA3 0.018 3.972 3.960 -0.009 0.000 0.684 543 G C 0.931 175.637 174.900 -0.324 0.000 1.528 543 G CA -0.072 44.928 45.100 -0.167 0.000 0.963 543 G HN 0.839 nan 8.290 nan 0.000 0.577 544 G N 0.551 109.086 108.800 -0.441 0.000 2.855 544 G HA2 -0.413 3.541 3.960 -0.009 0.000 0.231 544 G HA3 -0.413 3.541 3.960 -0.009 0.000 0.231 544 G C 1.562 176.331 174.900 -0.218 0.000 1.242 544 G CA 1.518 46.150 45.100 -0.781 0.000 0.789 544 G HN 2.058 nan 8.290 nan 0.000 0.517 545 N N 0.999 119.673 118.700 -0.043 0.000 2.368 545 N HA -0.006 4.728 4.740 -0.009 0.000 0.176 545 N C 1.799 177.294 175.510 -0.025 0.000 1.021 545 N CA 1.473 54.561 53.050 0.063 0.000 0.888 545 N CB -0.125 38.400 38.487 0.063 0.000 0.995 545 N HN 0.480 nan 8.380 nan 0.000 0.437 546 E N 1.015 121.176 120.200 -0.065 0.000 2.107 546 E HA -0.151 4.194 4.350 -0.009 0.000 0.191 546 E C 1.750 178.322 176.600 -0.046 0.000 0.982 546 E CA 0.597 56.965 56.400 -0.053 0.000 0.809 546 E CB -0.181 29.484 29.700 -0.059 0.000 0.756 546 E HN 0.592 nan 8.360 nan 0.000 0.459 547 Q N 0.690 120.445 119.800 -0.075 0.000 2.049 547 Q HA -0.080 4.254 4.340 -0.009 0.000 0.198 547 Q C 2.258 178.241 176.000 -0.029 0.000 0.971 547 Q CA 1.150 56.916 55.803 -0.061 0.000 0.833 547 Q CB 0.068 28.749 28.738 -0.095 0.000 0.896 547 Q HN 0.124 nan 8.270 nan 0.000 0.434 548 V N 1.289 121.196 119.914 -0.012 0.000 2.358 548 V HA -0.236 3.879 4.120 -0.009 0.000 0.246 548 V C 1.799 177.903 176.094 0.017 0.000 1.047 548 V CA 2.638 64.951 62.300 0.022 0.000 1.035 548 V CB -0.499 31.373 31.823 0.082 0.000 0.658 548 V HN 0.576 nan 8.190 nan 0.000 0.452 549 D N -0.204 120.202 120.400 0.010 0.000 2.190 549 D HA -0.273 4.362 4.640 -0.009 0.000 0.200 549 D C 2.070 178.385 176.300 0.024 0.000 0.992 549 D CA 1.828 55.835 54.000 0.012 0.000 0.854 549 D CB -0.170 40.627 40.800 -0.005 0.000 0.936 549 D HN 0.427 nan 8.370 nan 0.000 0.462 550 K N -0.151 120.257 120.400 0.013 0.000 2.062 550 K HA 0.069 4.383 4.320 -0.009 0.000 0.205 550 K C 2.128 178.732 176.600 0.007 0.000 1.051 550 K CA 0.865 57.160 56.287 0.012 0.000 0.941 550 K CB -0.387 32.113 32.500 0.000 0.000 0.719 550 K HN 0.224 nan 8.250 nan 0.000 0.440 551 L N 0.034 121.258 121.223 0.000 0.000 2.131 551 L HA -0.105 4.230 4.340 -0.009 0.000 0.210 551 L C 1.846 178.715 176.870 -0.002 0.000 1.092 551 L CA 0.695 55.531 54.840 -0.006 0.000 0.759 551 L CB -0.206 41.845 42.059 -0.013 0.000 0.903 551 L HN -0.024 nan 8.230 nan 0.000 0.435 552 V N -1.159 118.760 119.914 0.007 0.000 3.506 552 V HA -0.025 4.089 4.120 -0.009 0.000 0.263 552 V C 1.576 177.681 176.094 0.018 0.000 1.203 552 V CA 0.713 63.020 62.300 0.012 0.000 1.133 552 V CB -0.104 31.731 31.823 0.020 0.000 0.802 552 V HN 0.494 nan 8.190 nan 0.000 0.459 553 S N 0.360 116.073 115.700 0.022 0.000 2.607 553 S HA 0.709 5.173 4.470 -0.009 0.000 0.272 553 S C 0.810 175.418 174.600 0.015 0.000 1.166 553 S CA 0.025 58.241 58.200 0.026 0.000 1.021 553 S CB 1.147 64.369 63.200 0.037 0.000 1.113 553 S HN 1.279 nan 8.310 nan 0.000 0.531 554 A N 0.000 122.828 122.820 0.013 0.000 2.254 554 A HA 0.000 4.314 4.320 -0.009 0.000 0.244 554 A CA 0.000 52.041 52.037 0.006 0.000 0.836 554 A CB 0.000 19.002 19.000 0.003 0.000 0.831 554 A HN 0.000 nan 8.150 nan 0.000 0.486