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 1ojd_1_C DATA FIRST_RESID 4 DATA SEQUENCE KCDVVVVGGG ISGMAAAKLL HDSGLNVVVL EARDRVGGRT YTLRNQKVKY DATA SEQUENCE VDLGGSYVGP TQNRILRLAK ELGLETYKVN EVERLIHHVK GKSYPFRGPF DATA SEQUENCE PPVWNPITYL DHNNFWRTMD DMGREIPSDA PWKAPLAEEW DNMTMKELLD DATA SEQUENCE KLCWTESAKQ LATLFVNLCV TAETHEVSAL WFLWYVKQCG GTTRIISTTN DATA SEQUENCE GGQERKFVGG SGQVSERIMD LLGDRVKLER PVIYIDQTRE NVLVETLNHE DATA SEQUENCE MYEAKYVISA IPPTLGMKIH FNPPLPMMRN QMITRVPLGS VIKCIVYYKE DATA SEQUENCE PFWRKKDYCG TMIIDGEEAP VAYTLDDTKP EGNYAAIMGF ILAHKARKLA DATA SEQUENCE RLTKEERLKK LCELYAKVLG SLEALEPVHY EEKNWCEEQY SGGCYTTYFP DATA SEQUENCE PGILTQYGRV LRQPVDRIYF AGTETATHWS GYMEGAVEAG ERAAREILHA DATA SEQUENCE MGKIPEDEIW QSEPESVDVP AQPITTTFLE RHLPSVPGLL RLIGLTTI 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.644 176.600 0.073 0.000 0.988 4 K CA 0.000 56.318 56.287 0.052 0.000 0.838 4 K CB 0.000 32.526 32.500 0.044 0.000 1.064 5 C N 1.668 121.012 119.300 0.074 0.000 2.432 5 C HA 0.412 4.872 4.460 -0.000 0.000 0.334 5 C C 0.684 175.717 174.990 0.072 0.000 1.155 5 C CA -0.938 58.132 59.018 0.087 0.000 1.335 5 C CB 0.703 28.521 27.740 0.129 0.000 1.964 5 C HN 0.874 nan 8.230 nan 0.000 0.444 6 D N 0.835 121.279 120.400 0.073 0.000 2.290 6 D HA 0.061 4.700 4.640 -0.000 0.000 0.224 6 D C 0.314 176.689 176.300 0.125 0.000 0.967 6 D CA 1.433 55.486 54.000 0.088 0.000 0.893 6 D CB 0.611 41.460 40.800 0.082 0.000 1.037 6 D HN 0.405 nan 8.370 nan 0.000 0.477 7 V N 1.748 121.725 119.914 0.104 0.000 2.487 7 V HA 0.266 4.386 4.120 -0.000 0.000 0.298 7 V C -0.057 176.078 176.094 0.068 0.000 1.028 7 V CA -0.737 61.627 62.300 0.107 0.000 0.860 7 V CB 2.604 34.467 31.823 0.066 0.000 0.991 7 V HN -0.215 nan 8.190 nan 0.000 0.427 8 V N 5.685 125.636 119.914 0.062 0.000 2.383 8 V HA 0.322 4.442 4.120 -0.000 0.000 0.275 8 V C 0.023 176.120 176.094 0.006 0.000 1.036 8 V CA -0.385 61.925 62.300 0.017 0.000 0.889 8 V CB 1.808 33.637 31.823 0.010 0.000 0.985 8 V HN 0.637 nan 8.190 nan 0.000 0.459 9 V N 6.797 126.701 119.914 -0.017 0.000 2.385 9 V HA 0.283 4.403 4.120 -0.000 0.000 0.269 9 V C 0.130 176.205 176.094 -0.031 0.000 1.043 9 V CA -0.409 61.883 62.300 -0.013 0.000 0.906 9 V CB 1.541 33.358 31.823 -0.011 0.000 0.995 9 V HN 0.599 nan 8.190 nan 0.000 0.467 10 V N 4.227 124.137 119.914 -0.006 0.000 2.432 10 V HA 0.844 4.963 4.120 -0.000 0.000 0.275 10 V C 0.662 176.771 176.094 0.024 0.000 1.043 10 V CA 0.325 62.623 62.300 -0.003 0.000 0.925 10 V CB 0.796 32.635 31.823 0.027 0.000 0.985 10 V HN 1.249 nan 8.190 nan 0.000 0.466 11 G N 3.516 112.321 108.800 0.008 0.000 3.448 11 G HA2 0.128 4.088 3.960 -0.000 0.000 0.685 11 G HA3 0.128 4.088 3.960 -0.000 0.000 0.685 11 G C 0.240 175.147 174.900 0.012 0.000 1.151 11 G CA -0.443 44.674 45.100 0.029 0.000 1.023 11 G HN 1.271 nan 8.290 nan 0.000 0.499 12 G N 0.632 109.434 108.800 0.004 0.000 3.371 12 G HA2 0.602 4.562 3.960 -0.000 0.000 0.248 12 G HA3 0.602 4.562 3.960 -0.000 0.000 0.248 12 G C 1.024 175.936 174.900 0.020 0.000 1.161 12 G CA 1.000 46.098 45.100 -0.002 0.000 0.796 12 G HN 1.285 nan 8.290 nan 0.000 0.539 13 G N -0.004 108.822 108.800 0.043 0.000 2.535 13 G HA2 0.344 4.304 3.960 -0.000 0.000 0.282 13 G HA3 0.344 4.304 3.960 -0.000 0.000 0.282 13 G C 1.140 176.068 174.900 0.047 0.000 1.350 13 G CA -0.692 44.442 45.100 0.057 0.000 1.039 13 G HN 0.078 nan 8.290 nan 0.000 0.509 14 I N -0.586 120.016 120.570 0.054 0.000 2.208 14 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 14 I C 3.046 179.191 176.117 0.048 0.000 1.097 14 I CA 1.604 62.931 61.300 0.044 0.000 1.363 14 I CB -0.191 37.840 38.000 0.052 0.000 1.051 14 I HN 0.476 nan 8.210 nan 0.000 0.413 15 S N 0.649 116.390 115.700 0.068 0.000 2.353 15 S HA -0.161 4.309 4.470 -0.000 0.000 0.222 15 S C 2.110 176.741 174.600 0.052 0.000 1.035 15 S CA 1.756 60.000 58.200 0.072 0.000 1.025 15 S CB -0.709 62.552 63.200 0.101 0.000 0.902 15 S HN 0.583 nan 8.310 nan 0.000 0.440 16 G N 2.019 110.848 108.800 0.049 0.000 2.459 16 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 16 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 16 G C 1.478 176.385 174.900 0.012 0.000 1.183 16 G CA 1.313 46.431 45.100 0.031 0.000 0.776 16 G HN 0.434 nan 8.290 nan 0.000 0.552 17 M N 1.279 120.883 119.600 0.007 0.000 2.086 17 M HA 0.012 4.492 4.480 -0.000 0.000 0.261 17 M C 3.062 179.358 176.300 -0.007 0.000 1.067 17 M CA 1.409 56.703 55.300 -0.009 0.000 1.116 17 M CB -1.591 31.000 32.600 -0.015 0.000 1.348 17 M HN 0.309 nan 8.290 nan 0.000 0.407 18 A N 0.552 123.375 122.820 0.004 0.000 1.958 18 A HA -0.094 4.226 4.320 -0.000 0.000 0.221 18 A C 2.486 180.072 177.584 0.003 0.000 1.178 18 A CA 2.630 54.671 52.037 0.006 0.000 0.642 18 A CB -0.937 18.075 19.000 0.020 0.000 0.816 18 A HN 0.527 nan 8.150 nan 0.000 0.453 19 A N -0.491 122.331 122.820 0.004 0.000 1.843 19 A HA 0.286 4.606 4.320 -0.000 0.000 0.213 19 A C 2.563 180.145 177.584 -0.004 0.000 1.202 19 A CA 1.915 53.949 52.037 -0.006 0.000 0.607 19 A CB -1.292 17.706 19.000 -0.004 0.000 0.847 19 A HN 1.214 nan 8.150 nan 0.000 0.445 20 A N 0.139 122.958 122.820 -0.002 0.000 1.915 20 A HA -0.319 4.001 4.320 -0.000 0.000 0.220 20 A C 2.153 179.751 177.584 0.023 0.000 1.198 20 A CA 2.572 54.611 52.037 0.003 0.000 0.647 20 A CB -0.634 18.355 19.000 -0.017 0.000 0.825 20 A HN 0.594 nan 8.150 nan 0.000 0.456 21 K N -0.932 119.472 120.400 0.006 0.000 2.026 21 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 21 K C 1.989 178.626 176.600 0.063 0.000 1.048 21 K CA 1.554 57.856 56.287 0.026 0.000 0.929 21 K CB -0.314 32.185 32.500 -0.002 0.000 0.713 21 K HN 0.365 nan 8.250 nan 0.000 0.439 22 L N 1.396 122.635 121.223 0.027 0.000 2.046 22 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 22 L C 2.017 178.894 176.870 0.012 0.000 1.077 22 L CA 1.402 56.249 54.840 0.012 0.000 0.747 22 L CB -0.173 41.879 42.059 -0.013 0.000 0.896 22 L HN 0.226 nan 8.230 nan 0.000 0.432 23 L N -1.526 119.706 121.223 0.015 0.000 2.027 23 L HA -0.235 4.105 4.340 -0.000 0.000 0.206 23 L C 2.607 179.499 176.870 0.037 0.000 1.074 23 L CA 1.560 56.404 54.840 0.006 0.000 0.745 23 L CB -0.929 41.129 42.059 -0.002 0.000 0.898 23 L HN 0.396 nan 8.230 nan 0.000 0.433 24 H N 0.342 119.400 119.070 -0.020 0.000 2.353 24 H HA -0.219 4.337 4.556 -0.000 0.000 0.298 24 H C 1.746 177.067 175.328 -0.013 0.000 1.103 24 H CA 2.101 58.142 56.048 -0.013 0.000 1.293 24 H CB 0.040 29.796 29.762 -0.011 0.000 1.372 24 H HN 0.228 nan 8.280 nan 0.000 0.501 25 D N -0.671 119.768 120.400 0.065 0.000 2.264 25 D HA -0.064 4.576 4.640 -0.000 0.000 0.208 25 D C 1.323 177.592 176.300 -0.053 0.000 0.966 25 D CA 1.065 55.067 54.000 0.003 0.000 0.864 25 D CB -0.087 40.738 40.800 0.041 0.000 0.933 25 D HN 0.303 nan 8.370 nan 0.000 0.499 26 S N -0.836 114.834 115.700 -0.051 0.000 2.614 26 S HA 0.328 4.798 4.470 -0.000 0.000 0.230 26 S C 1.270 175.828 174.600 -0.070 0.000 0.952 26 S CA 0.291 58.459 58.200 -0.052 0.000 0.949 26 S CB 0.566 63.742 63.200 -0.041 0.000 0.786 26 S HN 0.373 nan 8.310 nan 0.000 0.478 27 G N 1.710 110.441 108.800 -0.116 0.000 2.198 27 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.257 27 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.257 27 G C -0.152 174.696 174.900 -0.086 0.000 1.042 27 G CA -0.048 44.978 45.100 -0.123 0.000 0.791 27 G HN 0.479 nan 8.290 nan 0.000 0.502 28 L N -0.211 120.969 121.223 -0.072 0.000 2.334 28 L HA 0.466 4.806 4.340 -0.000 0.000 0.272 28 L C 0.085 176.955 176.870 0.001 0.000 1.020 28 L CA -1.231 53.595 54.840 -0.024 0.000 0.812 28 L CB 1.171 43.226 42.059 -0.007 0.000 1.264 28 L HN 0.016 nan 8.230 nan 0.000 0.439 29 N N 2.268 120.983 118.700 0.025 0.000 2.406 29 N HA 0.285 5.025 4.740 -0.000 0.000 0.251 29 N C -0.429 175.124 175.510 0.072 0.000 1.069 29 N CA -0.081 53.002 53.050 0.055 0.000 0.947 29 N CB 1.669 40.185 38.487 0.049 0.000 1.111 29 N HN 0.360 nan 8.380 nan 0.000 0.497 30 V N -0.027 119.943 119.914 0.093 0.000 3.177 30 V HA 0.791 4.911 4.120 -0.000 0.000 0.319 30 V C 0.078 176.206 176.094 0.056 0.000 1.125 30 V CA -0.739 61.604 62.300 0.071 0.000 1.029 30 V CB 2.067 33.930 31.823 0.066 0.000 1.119 30 V HN 0.199 nan 8.190 nan 0.000 0.452 31 V N 0.754 120.683 119.914 0.024 0.000 2.817 31 V HA 0.466 4.586 4.120 -0.000 0.000 0.303 31 V C -0.883 175.174 176.094 -0.063 0.000 1.151 31 V CA -0.359 61.934 62.300 -0.012 0.000 0.929 31 V CB 2.323 34.145 31.823 -0.002 0.000 1.030 31 V HN 0.852 nan 8.190 nan 0.000 0.427 32 V N 6.479 126.347 119.914 -0.077 0.000 2.370 32 V HA 0.507 4.627 4.120 -0.000 0.000 0.283 32 V C -0.267 175.744 176.094 -0.137 0.000 1.023 32 V CA -0.463 61.784 62.300 -0.088 0.000 0.857 32 V CB 1.548 33.336 31.823 -0.059 0.000 0.985 32 V HN 0.619 nan 8.190 nan 0.000 0.443 33 L N 4.720 125.841 121.223 -0.171 0.000 2.272 33 L HA 0.669 5.009 4.340 -0.000 0.000 0.289 33 L C -0.215 176.573 176.870 -0.137 0.000 1.032 33 L CA -0.340 54.375 54.840 -0.208 0.000 0.810 33 L CB 1.462 43.345 42.059 -0.294 0.000 1.205 33 L HN 0.644 nan 8.230 nan 0.000 0.422 34 E N 2.430 122.552 120.200 -0.129 0.000 2.224 34 E HA 0.533 4.883 4.350 -0.000 0.000 0.265 34 E C 0.070 176.567 176.600 -0.172 0.000 0.878 34 E CA -0.365 55.963 56.400 -0.121 0.000 0.759 34 E CB 2.088 31.738 29.700 -0.084 0.000 1.164 34 E HN 0.540 nan 8.360 nan 0.000 0.414 35 A N 5.262 127.923 122.820 -0.264 0.000 1.929 35 A HA 0.040 4.360 4.320 -0.000 0.000 0.216 35 A C 1.185 178.536 177.584 -0.389 0.000 1.176 35 A CA 0.817 52.574 52.037 -0.466 0.000 0.628 35 A CB -0.167 18.227 19.000 -1.010 0.000 0.816 35 A HN 0.580 nan 8.150 nan 0.000 0.444 36 R N 0.094 120.432 120.500 -0.271 0.000 2.652 36 R HA 0.178 4.518 4.340 -0.000 0.000 0.271 36 R C -0.032 176.205 176.300 -0.105 0.000 1.129 36 R CA 0.240 56.248 56.100 -0.153 0.000 1.200 36 R CB 0.178 30.426 30.300 -0.087 0.000 1.146 36 R HN 0.479 nan 8.270 nan 0.000 0.581 37 D N 0.661 121.016 120.400 -0.075 0.000 2.352 37 D HA -0.015 4.625 4.640 -0.000 0.000 0.236 37 D C -0.432 175.844 176.300 -0.040 0.000 1.148 37 D CA -0.057 53.911 54.000 -0.052 0.000 0.844 37 D CB -0.061 40.717 40.800 -0.038 0.000 0.933 37 D HN 0.407 nan 8.370 nan 0.000 0.507 38 R N -1.382 119.090 120.500 -0.045 0.000 2.629 38 R HA 0.537 4.876 4.340 -0.000 0.000 0.266 38 R C -0.407 175.887 176.300 -0.010 0.000 1.051 38 R CA -1.131 54.957 56.100 -0.020 0.000 0.895 38 R CB 1.074 31.359 30.300 -0.027 0.000 1.246 38 R HN -0.101 nan 8.270 nan 0.000 0.459 39 V N -0.740 119.180 119.914 0.009 0.000 3.441 39 V HA 0.849 4.969 4.120 -0.000 0.000 0.300 39 V C 1.048 177.174 176.094 0.054 0.000 1.062 39 V CA 0.665 62.976 62.300 0.017 0.000 1.064 39 V CB 0.708 32.534 31.823 0.006 0.000 1.197 39 V HN 1.181 nan 8.190 nan 0.000 0.451 40 G N -1.024 107.815 108.800 0.065 0.000 2.424 40 G HA2 0.129 4.089 3.960 -0.000 0.000 0.207 40 G HA3 0.129 4.089 3.960 -0.000 0.000 0.207 40 G C 1.748 176.725 174.900 0.130 0.000 1.061 40 G CA 0.879 46.042 45.100 0.105 0.000 0.657 40 G HN 2.654 nan 8.290 nan 0.000 0.508 41 G N 0.556 109.440 108.800 0.141 0.000 2.677 41 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.321 41 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.321 41 G C 0.960 176.017 174.900 0.261 0.000 1.181 41 G CA 1.497 46.703 45.100 0.176 0.000 0.965 41 G HN 1.202 nan 8.290 nan 0.000 0.548 42 R N 1.930 122.492 120.500 0.103 0.000 2.313 42 R HA 0.229 4.569 4.340 -0.000 0.000 0.199 42 R C 0.868 177.085 176.300 -0.137 0.000 0.958 42 R CA 1.019 57.001 56.100 -0.196 0.000 1.047 42 R CB -0.083 30.069 30.300 -0.246 0.000 0.955 42 R HN 0.692 nan 8.270 nan 0.000 0.481 43 T N -2.110 112.508 114.554 0.106 0.000 2.824 43 T HA 0.348 4.698 4.350 -0.000 0.000 0.280 43 T C -0.972 173.955 174.700 0.378 0.000 0.995 43 T CA -0.630 61.583 62.100 0.188 0.000 1.009 43 T CB 1.684 70.631 68.868 0.132 0.000 0.955 43 T HN 0.034 nan 8.240 nan 0.000 0.452 44 Y N 1.257 121.713 120.300 0.260 0.000 2.323 44 Y HA 0.458 5.008 4.550 -0.000 0.000 0.322 44 Y C -1.210 174.801 175.900 0.185 0.000 1.133 44 Y CA -1.156 57.088 58.100 0.240 0.000 1.093 44 Y CB 1.699 40.352 38.460 0.322 0.000 1.203 44 Y HN 0.844 nan 8.280 nan 0.000 0.427 45 T N 8.018 122.586 114.554 0.022 0.000 2.770 45 T HA 0.365 4.715 4.350 -0.000 0.000 0.297 45 T C -0.745 173.753 174.700 -0.337 0.000 0.997 45 T CA -0.373 61.652 62.100 -0.124 0.000 0.949 45 T CB 0.336 69.212 68.868 0.013 0.000 0.941 45 T HN 0.563 nan 8.240 nan 0.000 0.457 46 L N 4.888 125.833 121.223 -0.463 0.000 2.331 46 L HA 0.477 4.817 4.340 -0.000 0.000 0.278 46 L C 0.036 176.832 176.870 -0.123 0.000 1.106 46 L CA 0.150 54.762 54.840 -0.381 0.000 0.824 46 L CB 0.293 42.148 42.059 -0.340 0.000 1.142 46 L HN 0.505 nan 8.230 nan 0.000 0.443 47 R N 4.089 124.550 120.500 -0.065 0.000 2.439 47 R HA 0.544 4.884 4.340 -0.000 0.000 0.310 47 R C -1.139 175.147 176.300 -0.025 0.000 0.955 47 R CA -0.673 55.416 56.100 -0.018 0.000 0.853 47 R CB 1.203 31.509 30.300 0.010 0.000 1.171 47 R HN 0.883 nan 8.270 nan 0.000 0.449 48 N N -0.441 118.229 118.700 -0.049 0.000 3.020 48 N HA 0.028 4.768 4.740 -0.000 0.000 0.248 48 N C -0.043 175.416 175.510 -0.085 0.000 1.480 48 N CA -0.831 52.187 53.050 -0.053 0.000 0.874 48 N CB 0.850 39.311 38.487 -0.043 0.000 1.433 48 N HN 0.159 nan 8.380 nan 0.000 0.530 49 Q N -0.472 119.282 119.800 -0.076 0.000 2.187 49 Q HA 0.097 4.437 4.340 -0.000 0.000 0.199 49 Q C 0.565 176.531 176.000 -0.056 0.000 0.957 49 Q CA 0.901 56.673 55.803 -0.053 0.000 0.857 49 Q CB 0.022 28.737 28.738 -0.039 0.000 0.929 49 Q HN 0.521 nan 8.270 nan 0.000 0.453 50 K N -0.008 120.281 120.400 -0.185 0.000 2.288 50 K HA 0.006 4.326 4.320 -0.000 0.000 0.201 50 K C 1.617 178.093 176.600 -0.207 0.000 1.048 50 K CA 0.463 56.577 56.287 -0.288 0.000 0.956 50 K CB 0.430 32.446 32.500 -0.807 0.000 0.746 50 K HN 0.022 nan 8.250 nan 0.000 0.461 51 V N -0.388 119.362 119.914 -0.273 0.000 3.562 51 V HA -0.010 4.109 4.120 -0.000 0.000 0.270 51 V C 1.078 176.793 176.094 -0.632 0.000 1.418 51 V CA 0.523 62.563 62.300 -0.433 0.000 1.033 51 V CB 0.247 31.874 31.823 -0.327 0.000 0.820 51 V HN 0.296 nan 8.190 nan 0.000 0.441 52 K N 0.632 120.718 120.400 -0.524 0.000 11.088 52 K HA -0.300 4.020 4.320 -0.000 0.000 0.518 52 K C 0.079 176.566 176.600 -0.188 0.000 0.411 52 K CA 2.541 58.554 56.287 -0.456 0.000 1.873 52 K CB -1.122 30.872 32.500 -0.844 0.000 0.794 52 K HN 0.631 nan 8.250 nan 0.000 1.246 53 Y N -1.739 118.411 120.300 -0.251 0.000 2.553 53 Y HA 0.771 5.321 4.550 -0.000 0.000 0.347 53 Y C -1.101 174.744 175.900 -0.092 0.000 1.019 53 Y CA -0.905 57.111 58.100 -0.140 0.000 1.032 53 Y CB 2.099 40.503 38.460 -0.094 0.000 1.284 53 Y HN 0.057 nan 8.280 nan 0.000 0.466 54 V N 2.243 122.194 119.914 0.061 0.000 2.777 54 V HA 0.325 4.445 4.120 -0.000 0.000 0.306 54 V C -1.532 174.600 176.094 0.063 0.000 1.112 54 V CA -0.726 61.610 62.300 0.059 0.000 0.917 54 V CB 2.028 33.895 31.823 0.073 0.000 1.018 54 V HN 0.926 nan 8.190 nan 0.000 0.426 55 D N 5.977 126.431 120.400 0.090 0.000 2.352 55 D HA 0.259 4.899 4.640 -0.000 0.000 0.245 55 D C 0.924 177.283 176.300 0.100 0.000 1.224 55 D CA 0.121 54.166 54.000 0.075 0.000 0.879 55 D CB 1.765 42.593 40.800 0.047 0.000 1.057 55 D HN 0.464 nan 8.370 nan 0.000 0.491 56 L N 1.452 122.754 121.223 0.132 0.000 2.554 56 L HA 0.139 4.479 4.340 -0.000 0.000 0.226 56 L C 1.543 178.754 176.870 0.567 0.000 1.137 56 L CA 0.203 55.206 54.840 0.272 0.000 0.863 56 L CB 0.235 42.416 42.059 0.203 0.000 0.985 56 L HN 0.321 nan 8.230 nan 0.000 0.451 57 G N -1.004 108.077 108.800 0.468 0.000 3.286 57 G HA2 0.427 4.387 3.960 -0.000 0.000 0.166 57 G HA3 0.427 4.387 3.960 -0.000 0.000 0.166 57 G C -0.192 174.769 174.900 0.101 0.000 1.155 57 G CA -0.008 45.285 45.100 0.322 0.000 0.871 57 G HN 0.089 nan 8.290 nan 0.000 0.637 58 G N -0.716 108.081 108.800 -0.005 0.000 2.380 58 G HA2 0.391 4.351 3.960 -0.000 0.000 0.242 58 G HA3 0.391 4.351 3.960 -0.000 0.000 0.242 58 G C 0.430 175.330 174.900 -0.001 0.000 1.298 58 G CA 0.938 46.026 45.100 -0.021 0.000 0.878 58 G HN 0.838 nan 8.290 nan 0.000 0.542 59 S N 1.110 116.765 115.700 -0.075 0.000 3.330 59 S HA 0.198 4.667 4.470 -0.000 0.000 0.259 59 S C -0.046 174.326 174.600 -0.380 0.000 1.095 59 S CA -0.273 57.779 58.200 -0.248 0.000 0.841 59 S CB -0.094 62.821 63.200 -0.474 0.000 0.890 59 S HN 0.475 nan 8.310 nan 0.000 0.446 60 Y N 2.830 123.092 120.300 -0.064 0.000 2.301 60 Y HA 0.572 5.122 4.550 -0.000 0.000 0.325 60 Y C 0.242 176.010 175.900 -0.221 0.000 1.203 60 Y CA -0.547 57.460 58.100 -0.154 0.000 1.255 60 Y CB 1.077 39.481 38.460 -0.093 0.000 1.232 60 Y HN 0.126 nan 8.280 nan 0.000 0.501 61 V N -0.644 119.143 119.914 -0.211 0.000 2.925 61 V HA 1.084 5.204 4.120 -0.000 0.000 0.311 61 V C -0.362 175.532 176.094 -0.333 0.000 1.104 61 V CA -0.589 61.510 62.300 -0.335 0.000 0.954 61 V CB 1.580 33.126 31.823 -0.462 0.000 1.022 61 V HN 0.971 nan 8.190 nan 0.000 0.427 62 G N 1.229 109.785 108.800 -0.407 0.000 2.727 62 G HA2 0.804 4.764 3.960 -0.000 0.000 0.289 62 G HA3 0.804 4.764 3.960 -0.000 0.000 0.289 62 G C -3.301 171.438 174.900 -0.268 0.000 1.418 62 G CA -1.598 43.314 45.100 -0.315 0.000 0.818 62 G HN 0.717 nan 8.290 nan 0.000 0.486 63 P HA 0.068 nan 4.420 nan 0.000 0.266 63 P C 0.764 178.041 177.300 -0.039 0.000 1.193 63 P CA 1.897 64.949 63.100 -0.079 0.000 0.770 63 P CB 0.933 32.611 31.700 -0.037 0.000 0.836 64 T N -1.492 113.080 114.554 0.029 0.000 7.013 64 T HA -0.258 4.092 4.350 -0.000 0.000 0.288 64 T C 0.413 175.197 174.700 0.140 0.000 2.146 64 T CA 1.152 63.355 62.100 0.172 0.000 3.498 64 T CB -2.604 66.468 68.868 0.340 0.000 1.517 64 T HN 0.597 nan 8.240 nan 0.000 1.113 65 Q N 1.339 121.035 119.800 -0.174 0.000 2.894 65 Q HA 0.304 4.644 4.340 -0.000 0.000 0.358 65 Q C 1.064 177.003 176.000 -0.101 0.000 1.155 65 Q CA -0.322 55.282 55.803 -0.331 0.000 0.960 65 Q CB 0.023 28.366 28.738 -0.659 0.000 1.428 65 Q HN 0.590 nan 8.270 nan 0.000 0.437 66 N N 0.884 119.597 118.700 0.021 0.000 2.309 66 N HA -0.118 4.622 4.740 -0.000 0.000 0.182 66 N C 1.334 176.870 175.510 0.044 0.000 1.018 66 N CA 0.938 54.008 53.050 0.033 0.000 0.876 66 N CB 0.173 38.692 38.487 0.054 0.000 0.972 66 N HN 0.390 nan 8.380 nan 0.000 0.434 67 R N 0.563 121.101 120.500 0.063 0.000 2.062 67 R HA -0.015 4.325 4.340 -0.000 0.000 0.231 67 R C 2.170 178.504 176.300 0.056 0.000 1.136 67 R CA 0.791 56.930 56.100 0.065 0.000 0.948 67 R CB -0.409 29.945 30.300 0.090 0.000 0.845 67 R HN 0.116 nan 8.270 nan 0.000 0.430 68 I N 1.235 121.838 120.570 0.056 0.000 2.315 68 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 68 I C 1.882 178.077 176.117 0.131 0.000 1.117 68 I CA 1.338 62.690 61.300 0.087 0.000 1.404 68 I CB -0.087 37.978 38.000 0.108 0.000 1.071 68 I HN 0.110 nan 8.210 nan 0.000 0.419 69 L N 0.317 121.602 121.223 0.104 0.000 2.012 69 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 69 L C 2.813 179.740 176.870 0.095 0.000 1.073 69 L CA 1.869 56.783 54.840 0.123 0.000 0.748 69 L CB -0.762 41.321 42.059 0.039 0.000 0.891 69 L HN 0.299 nan 8.230 nan 0.000 0.431 70 R N 0.473 121.007 120.500 0.056 0.000 2.070 70 R HA -0.224 4.115 4.340 -0.000 0.000 0.233 70 R C 2.361 178.674 176.300 0.022 0.000 1.137 70 R CA 1.904 58.026 56.100 0.037 0.000 0.945 70 R CB -0.484 29.835 30.300 0.032 0.000 0.845 70 R HN 0.252 nan 8.270 nan 0.000 0.430 71 L N 0.956 122.189 121.223 0.017 0.000 2.131 71 L HA -0.043 4.297 4.340 -0.000 0.000 0.210 71 L C 2.247 179.088 176.870 -0.048 0.000 1.092 71 L CA 2.121 56.955 54.840 -0.010 0.000 0.759 71 L CB -0.536 41.518 42.059 -0.008 0.000 0.903 71 L HN 0.277 nan 8.230 nan 0.000 0.435 72 A N -0.593 122.194 122.820 -0.055 0.000 1.929 72 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 72 A C 2.419 179.953 177.584 -0.082 0.000 1.176 72 A CA 1.567 53.504 52.037 -0.168 0.000 0.628 72 A CB -0.516 18.319 19.000 -0.274 0.000 0.816 72 A HN 0.508 nan 8.150 nan 0.000 0.444 73 K N 0.054 120.455 120.400 0.001 0.000 1.985 73 K HA -0.219 4.101 4.320 -0.000 0.000 0.210 73 K C 2.069 178.664 176.600 -0.008 0.000 1.047 73 K CA 1.752 58.048 56.287 0.015 0.000 0.932 73 K CB -0.278 32.242 32.500 0.033 0.000 0.716 73 K HN 0.549 nan 8.250 nan 0.000 0.439 74 E N 0.518 120.712 120.200 -0.010 0.000 2.171 74 E HA -0.208 4.142 4.350 -0.000 0.000 0.197 74 E C 1.708 178.292 176.600 -0.027 0.000 0.997 74 E CA 1.156 57.548 56.400 -0.013 0.000 0.810 74 E CB -0.065 29.630 29.700 -0.008 0.000 0.738 74 E HN 0.396 nan 8.360 nan 0.000 0.467 75 L N -0.662 120.532 121.223 -0.048 0.000 2.610 75 L HA 0.112 4.452 4.340 -0.000 0.000 0.232 75 L C 1.460 178.292 176.870 -0.064 0.000 1.149 75 L CA 0.555 55.356 54.840 -0.065 0.000 0.872 75 L CB 0.235 42.235 42.059 -0.099 0.000 0.992 75 L HN 0.476 nan 8.230 nan 0.000 0.447 76 G N -0.548 108.223 108.800 -0.048 0.000 2.176 76 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.232 76 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.232 76 G C 0.186 175.064 174.900 -0.036 0.000 0.986 76 G CA -0.368 44.710 45.100 -0.037 0.000 0.643 76 G HN 0.166 nan 8.290 nan 0.000 0.522 77 L N 0.093 121.284 121.223 -0.054 0.000 2.399 77 L HA 0.774 5.113 4.340 -0.000 0.000 0.265 77 L C 0.530 177.438 176.870 0.063 0.000 1.089 77 L CA -0.695 54.120 54.840 -0.041 0.000 0.802 77 L CB 1.353 43.298 42.059 -0.190 0.000 1.180 77 L HN 0.152 nan 8.230 nan 0.000 0.454 78 E N -0.280 119.997 120.200 0.129 0.000 2.312 78 E HA 0.416 4.766 4.350 -0.000 0.000 0.267 78 E C -1.069 175.680 176.600 0.249 0.000 0.894 78 E CA -0.590 55.909 56.400 0.165 0.000 0.773 78 E CB 2.554 32.320 29.700 0.110 0.000 1.241 78 E HN 0.679 nan 8.360 nan 0.000 0.432 79 T N -0.977 113.678 114.554 0.169 0.000 2.952 79 T HA 0.613 4.963 4.350 -0.000 0.000 0.286 79 T C -0.706 174.082 174.700 0.146 0.000 1.024 79 T CA -0.684 61.460 62.100 0.073 0.000 1.029 79 T CB 0.713 69.507 68.868 -0.124 0.000 1.094 79 T HN 0.487 nan 8.240 nan 0.000 0.515 80 Y N -1.469 118.827 120.300 -0.008 0.000 2.553 80 Y HA 0.697 5.247 4.550 -0.000 0.000 0.347 80 Y C -0.674 175.226 175.900 0.000 0.000 1.019 80 Y CA -1.566 56.541 58.100 0.012 0.000 1.032 80 Y CB 1.392 39.878 38.460 0.044 0.000 1.284 80 Y HN 0.611 nan 8.280 nan 0.000 0.466 81 K N 2.718 123.173 120.400 0.091 0.000 2.379 81 K HA 0.326 4.646 4.320 -0.000 0.000 0.284 81 K C -0.576 176.041 176.600 0.028 0.000 1.044 81 K CA -0.529 55.754 56.287 -0.006 0.000 0.974 81 K CB 1.171 33.696 32.500 0.042 0.000 0.962 81 K HN 0.570 nan 8.250 nan 0.000 0.474 82 V N 3.156 123.025 119.914 -0.075 0.000 2.788 82 V HA -0.126 3.994 4.120 -0.000 0.000 0.307 82 V C 0.630 176.766 176.094 0.070 0.000 1.069 82 V CA -0.091 62.227 62.300 0.029 0.000 1.173 82 V CB 0.338 32.177 31.823 0.027 0.000 0.925 82 V HN 0.742 nan 8.190 nan 0.000 0.492 83 N N 3.223 121.989 118.700 0.110 0.000 2.431 83 N HA 0.058 4.798 4.740 -0.000 0.000 0.265 83 N C 0.247 175.778 175.510 0.035 0.000 1.184 83 N CA 0.345 53.449 53.050 0.090 0.000 0.943 83 N CB 0.332 38.897 38.487 0.130 0.000 1.080 83 N HN 0.799 nan 8.380 nan 0.000 0.477 84 E N 2.946 123.157 120.200 0.019 0.000 2.968 84 E HA 0.099 4.449 4.350 -0.000 0.000 0.202 84 E C 0.494 177.093 176.600 -0.003 0.000 0.979 84 E CA -0.051 56.343 56.400 -0.011 0.000 1.192 84 E CB 0.331 30.011 29.700 -0.034 0.000 1.059 84 E HN 0.488 nan 8.360 nan 0.000 0.470 85 V N 0.341 120.265 119.914 0.018 0.000 2.295 85 V HA -0.192 3.928 4.120 -0.000 0.000 0.246 85 V C 1.066 177.167 176.094 0.013 0.000 1.049 85 V CA 1.590 63.899 62.300 0.016 0.000 1.024 85 V CB -0.300 31.536 31.823 0.021 0.000 0.648 85 V HN 0.227 nan 8.190 nan 0.000 0.447 86 E N -0.620 119.595 120.200 0.024 0.000 3.601 86 E HA 0.395 4.745 4.350 -0.000 0.000 0.273 86 E C 0.271 176.880 176.600 0.016 0.000 1.368 86 E CA -0.630 55.790 56.400 0.034 0.000 1.286 86 E CB 0.226 29.964 29.700 0.064 0.000 1.383 86 E HN 0.295 nan 8.360 nan 0.000 0.746 87 R N 0.508 121.042 120.500 0.056 0.000 2.441 87 R HA 0.334 4.673 4.340 -0.000 0.000 0.284 87 R C -0.248 175.983 176.300 -0.115 0.000 1.070 87 R CA -0.390 55.710 56.100 -0.000 0.000 1.047 87 R CB 0.257 30.628 30.300 0.118 0.000 1.016 87 R HN 0.317 nan 8.270 nan 0.000 0.477 88 L N 2.485 123.464 121.223 -0.407 0.000 2.439 88 L HA 0.497 4.837 4.340 -0.000 0.000 0.259 88 L C 0.175 176.752 176.870 -0.489 0.000 1.129 88 L CA -0.644 53.850 54.840 -0.576 0.000 0.803 88 L CB 0.369 41.874 42.059 -0.923 0.000 1.161 88 L HN 0.482 nan 8.230 nan 0.000 0.462 89 I N 0.229 120.666 120.570 -0.222 0.000 2.436 89 I HA 0.233 4.403 4.170 -0.000 0.000 0.289 89 I C -0.680 175.687 176.117 0.416 0.000 1.010 89 I CA -0.502 60.824 61.300 0.044 0.000 1.098 89 I CB 1.644 39.535 38.000 -0.181 0.000 1.266 89 I HN 0.514 nan 8.210 nan 0.000 0.434 90 H N 5.480 124.874 119.070 0.539 0.000 2.594 90 H HA 0.325 4.881 4.556 -0.000 0.000 0.304 90 H C -1.149 174.413 175.328 0.390 0.000 1.068 90 H CA -0.364 55.941 56.048 0.429 0.000 1.308 90 H CB 0.429 30.363 29.762 0.286 0.000 1.409 90 H HN 0.491 nan 8.280 nan 0.000 0.460 91 H N 4.304 123.444 119.070 0.117 0.000 2.581 91 H HA 0.534 5.090 4.556 -0.000 0.000 0.308 91 H C -1.378 173.910 175.328 -0.067 0.000 1.040 91 H CA -0.552 55.511 56.048 0.024 0.000 1.231 91 H CB 0.389 30.178 29.762 0.044 0.000 1.396 91 H HN 0.401 nan 8.280 nan 0.000 0.467 92 V N 5.973 125.714 119.914 -0.288 0.000 2.760 92 V HA 0.250 4.370 4.120 -0.000 0.000 0.309 92 V C -0.631 175.386 176.094 -0.129 0.000 1.077 92 V CA -0.920 61.255 62.300 -0.208 0.000 0.910 92 V CB 1.431 33.079 31.823 -0.292 0.000 1.008 92 V HN 1.049 nan 8.190 nan 0.000 0.424 93 K N 4.794 125.140 120.400 -0.089 0.000 3.278 93 K HA -0.224 4.096 4.320 -0.000 0.000 0.270 93 K C 0.941 177.483 176.600 -0.097 0.000 0.955 93 K CA 0.790 57.048 56.287 -0.048 0.000 0.723 93 K CB -1.540 30.963 32.500 0.005 0.000 1.382 93 K HN 1.780 nan 8.250 nan 0.000 0.461 94 G N -0.289 108.392 108.800 -0.197 0.000 2.168 94 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.263 94 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.263 94 G C -0.051 174.676 174.900 -0.289 0.000 0.977 94 G CA 1.018 46.018 45.100 -0.166 0.000 0.659 94 G HN 0.380 nan 8.290 nan 0.000 0.533 95 K N -0.093 119.990 120.400 -0.529 0.000 2.385 95 K HA 0.600 4.920 4.320 -0.000 0.000 0.248 95 K C -0.767 175.505 176.600 -0.548 0.000 0.955 95 K CA -0.565 55.467 56.287 -0.424 0.000 0.816 95 K CB 1.849 34.123 32.500 -0.378 0.000 1.250 95 K HN 0.072 nan 8.250 nan 0.000 0.434 96 S N 1.679 117.168 115.700 -0.352 0.000 2.437 96 S HA 0.438 4.908 4.470 -0.000 0.000 0.305 96 S C -1.351 173.012 174.600 -0.394 0.000 1.109 96 S CA -0.564 57.538 58.200 -0.163 0.000 1.099 96 S CB 0.263 63.488 63.200 0.042 0.000 1.004 96 S HN 0.317 nan 8.310 nan 0.000 0.475 97 Y N 2.506 122.888 120.300 0.138 0.000 2.328 97 Y HA 0.417 4.967 4.550 -0.000 0.000 0.333 97 Y C -2.512 173.563 175.900 0.292 0.000 0.958 97 Y CA -2.630 55.590 58.100 0.200 0.000 1.167 97 Y CB 0.693 39.272 38.460 0.199 0.000 1.151 97 Y HN 0.437 nan 8.280 nan 0.000 0.470 98 P HA 0.333 nan 4.420 nan 0.000 0.274 98 P C -0.931 176.640 177.300 0.451 0.000 1.231 98 P CA -0.171 63.116 63.100 0.313 0.000 0.790 98 P CB 0.715 32.589 31.700 0.288 0.000 0.951 99 F N -1.764 118.284 119.950 0.163 0.000 2.817 99 F HA 0.677 5.204 4.527 -0.000 0.000 0.317 99 F C -1.209 174.651 175.800 0.099 0.000 1.168 99 F CA -1.230 56.852 58.000 0.137 0.000 0.911 99 F CB 1.217 40.294 39.000 0.128 0.000 1.337 99 F HN 0.027 nan 8.300 nan 0.000 0.464 100 R N 0.789 121.440 120.500 0.251 0.000 2.912 100 R HA 0.763 5.103 4.340 -0.000 0.000 0.262 100 R C -0.210 176.240 176.300 0.249 0.000 1.057 100 R CA -0.697 55.468 56.100 0.109 0.000 0.981 100 R CB 1.558 31.913 30.300 0.091 0.000 1.201 100 R HN 1.521 nan 8.270 nan 0.000 0.484 101 G N 0.981 109.859 108.800 0.131 0.000 2.828 101 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.463 101 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.463 101 G C -2.161 172.833 174.900 0.157 0.000 1.394 101 G CA -0.691 44.491 45.100 0.136 0.000 0.862 101 G HN 0.418 nan 8.290 nan 0.000 0.540 102 P HA 0.203 nan 4.420 nan 0.000 0.220 102 P C 0.496 177.629 177.300 -0.277 0.000 1.152 102 P CA 0.969 63.953 63.100 -0.192 0.000 0.812 102 P CB 0.140 31.550 31.700 -0.483 0.000 0.792 103 F N 0.017 119.936 119.950 -0.051 0.000 2.443 103 F HA 0.425 4.952 4.527 -0.000 0.000 0.335 103 F C -2.136 173.426 175.800 -0.396 0.000 1.104 103 F CA -2.994 54.877 58.000 -0.215 0.000 1.013 103 F CB 0.640 39.469 39.000 -0.285 0.000 1.136 103 F HN -0.299 nan 8.300 nan 0.000 0.470 104 P HA 0.144 nan 4.420 nan 0.000 0.271 104 P C -2.492 174.482 177.300 -0.543 0.000 1.216 104 P CA -0.999 61.323 63.100 -1.296 0.000 0.771 104 P CB -0.025 30.957 31.700 -1.197 0.000 0.864 105 P HA 0.185 nan 4.420 nan 0.000 0.281 105 P C -1.109 175.944 177.300 -0.411 0.000 1.249 105 P CA -0.228 62.643 63.100 -0.382 0.000 0.810 105 P CB 1.063 32.517 31.700 -0.409 0.000 1.008 106 V N 3.067 122.706 119.914 -0.458 0.000 2.588 106 V HA 0.376 4.496 4.120 -0.000 0.000 0.304 106 V C -0.365 175.478 176.094 -0.419 0.000 1.042 106 V CA -0.526 61.551 62.300 -0.371 0.000 0.877 106 V CB 1.697 33.290 31.823 -0.383 0.000 0.996 106 V HN 0.622 nan 8.190 nan 0.000 0.425 107 W N 2.706 123.941 121.300 -0.108 0.000 2.699 107 W HA 0.293 4.953 4.660 0.000 0.000 0.267 107 W C 1.333 177.806 176.519 -0.077 0.000 1.182 107 W CA -0.006 57.277 57.345 -0.105 0.000 1.453 107 W CB 0.231 29.637 29.460 -0.090 0.000 1.054 107 W HN 0.611 nan 8.180 nan 0.000 0.595 108 N N 2.089 120.893 118.700 0.172 0.000 2.365 108 N HA -0.067 4.673 4.740 -0.000 0.000 0.265 108 N C -1.834 173.742 175.510 0.109 0.000 1.288 108 N CA -0.167 52.951 53.050 0.114 0.000 0.869 108 N CB 1.243 39.778 38.487 0.079 0.000 1.071 108 N HN -0.092 nan 8.380 nan 0.000 0.480 109 P HA -0.058 nan 4.420 nan 0.000 0.219 109 P C 1.573 178.955 177.300 0.137 0.000 1.150 109 P CA 0.562 63.733 63.100 0.118 0.000 0.814 109 P CB 0.407 32.156 31.700 0.082 0.000 0.787 110 I N -0.329 120.298 120.570 0.095 0.000 2.110 110 I HA -0.183 3.987 4.170 -0.000 0.000 0.236 110 I C 2.000 178.172 176.117 0.092 0.000 1.068 110 I CA 1.925 63.270 61.300 0.075 0.000 1.333 110 I CB -2.017 36.021 38.000 0.063 0.000 1.054 110 I HN 0.012 nan 8.210 nan 0.000 0.402 111 T N 0.578 115.192 114.554 0.100 0.000 2.721 111 T HA -0.293 4.057 4.350 -0.000 0.000 0.268 111 T C 1.849 176.615 174.700 0.110 0.000 1.038 111 T CA 1.875 64.044 62.100 0.114 0.000 1.145 111 T CB -0.771 68.137 68.868 0.066 0.000 0.858 111 T HN 0.379 nan 8.240 nan 0.000 0.459 112 Y N 1.525 121.798 120.300 -0.046 0.000 2.165 112 Y HA -0.128 4.423 4.550 0.000 0.000 0.286 112 Y C 2.078 177.979 175.900 0.000 0.000 1.155 112 Y CA 1.178 59.234 58.100 -0.072 0.000 1.164 112 Y CB -0.368 38.034 38.460 -0.097 0.000 0.978 112 Y HN 0.124 nan 8.280 nan 0.000 0.513 113 L N -0.063 121.143 121.223 -0.029 0.000 2.046 113 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 113 L C 2.167 178.963 176.870 -0.124 0.000 1.077 113 L CA 1.779 56.544 54.840 -0.125 0.000 0.747 113 L CB -0.634 41.402 42.059 -0.038 0.000 0.896 113 L HN 0.259 nan 8.230 nan 0.000 0.432 114 D N -0.912 119.474 120.400 -0.024 0.000 2.097 114 D HA -0.209 4.431 4.640 -0.000 0.000 0.195 114 D C 2.180 178.491 176.300 0.019 0.000 0.989 114 D CA 1.312 55.324 54.000 0.019 0.000 0.827 114 D CB 0.032 40.889 40.800 0.095 0.000 0.966 114 D HN 0.290 nan 8.370 nan 0.000 0.456 115 H N -0.263 118.746 119.070 -0.101 0.000 2.290 115 H HA -0.128 4.428 4.556 -0.000 0.000 0.298 115 H C 2.127 177.421 175.328 -0.056 0.000 1.087 115 H CA 1.375 57.376 56.048 -0.079 0.000 1.291 115 H CB -0.183 29.553 29.762 -0.043 0.000 1.369 115 H HN 0.307 nan 8.280 nan 0.000 0.492 116 N N 1.000 119.635 118.700 -0.109 0.000 2.223 116 N HA -0.161 4.579 4.740 -0.000 0.000 0.185 116 N C 1.733 177.168 175.510 -0.124 0.000 1.016 116 N CA 0.754 53.679 53.050 -0.208 0.000 0.863 116 N CB -0.186 37.980 38.487 -0.536 0.000 0.983 116 N HN 0.404 nan 8.380 nan 0.000 0.429 117 N N 0.270 118.902 118.700 -0.114 0.000 2.216 117 N HA -0.168 4.572 4.740 -0.000 0.000 0.183 117 N C 1.855 177.317 175.510 -0.079 0.000 1.017 117 N CA 0.593 53.584 53.050 -0.097 0.000 0.861 117 N CB -0.395 38.040 38.487 -0.086 0.000 0.986 117 N HN 0.252 nan 8.380 nan 0.000 0.428 118 F N 0.777 120.600 119.950 -0.213 0.000 2.046 118 F HA -0.143 4.384 4.527 -0.000 0.000 0.297 118 F C 1.884 177.520 175.800 -0.274 0.000 1.123 118 F CA 1.768 59.584 58.000 -0.306 0.000 1.199 118 F CB -0.941 37.751 39.000 -0.514 0.000 0.972 118 F HN 0.042 nan 8.300 nan 0.000 0.474 119 W N 0.707 121.762 121.300 -0.409 0.000 2.342 119 W HA -0.149 4.511 4.660 -0.000 0.000 0.297 119 W C 2.816 179.074 176.519 -0.435 0.000 1.213 119 W CA 1.331 58.363 57.345 -0.522 0.000 1.251 119 W CB -0.443 28.840 29.460 -0.296 0.000 1.136 119 W HN -0.036 nan 8.180 nan 0.000 0.526 120 R N 0.056 120.490 120.500 -0.110 0.000 2.090 120 R HA -0.102 4.238 4.340 -0.000 0.000 0.228 120 R C 1.660 177.859 176.300 -0.168 0.000 1.110 120 R CA 1.838 57.856 56.100 -0.135 0.000 0.973 120 R CB -0.640 29.576 30.300 -0.140 0.000 0.869 120 R HN 0.069 nan 8.270 nan 0.000 0.440 121 T N 1.245 115.670 114.554 -0.215 0.000 2.985 121 T HA -0.033 4.317 4.350 -0.000 0.000 0.266 121 T C 1.807 176.359 174.700 -0.246 0.000 1.076 121 T CA 0.739 62.720 62.100 -0.198 0.000 1.135 121 T CB 0.025 68.793 68.868 -0.168 0.000 0.890 121 T HN 0.103 nan 8.240 nan 0.000 0.480 122 M N 1.626 121.015 119.600 -0.352 0.000 2.117 122 M HA -0.052 4.428 4.480 -0.000 0.000 0.262 122 M C 1.748 177.934 176.300 -0.189 0.000 1.065 122 M CA 1.363 56.485 55.300 -0.296 0.000 1.114 122 M CB -1.058 31.345 32.600 -0.330 0.000 1.361 122 M HN 0.115 nan 8.290 nan 0.000 0.408 123 D N 0.352 120.655 120.400 -0.162 0.000 2.149 123 D HA -0.107 4.532 4.640 -0.000 0.000 0.201 123 D C 1.621 177.857 176.300 -0.105 0.000 0.972 123 D CA 0.920 54.847 54.000 -0.122 0.000 0.835 123 D CB -0.158 40.580 40.800 -0.105 0.000 0.966 123 D HN 0.251 nan 8.370 nan 0.000 0.476 124 D N 0.212 120.549 120.400 -0.105 0.000 2.078 124 D HA -0.105 4.535 4.640 -0.000 0.000 0.193 124 D C 2.150 178.436 176.300 -0.024 0.000 0.990 124 D CA 0.747 54.708 54.000 -0.065 0.000 0.827 124 D CB -0.277 40.484 40.800 -0.065 0.000 0.975 124 D HN 0.178 nan 8.370 nan 0.000 0.451 125 M N 0.155 119.715 119.600 -0.067 0.000 2.202 125 M HA -0.098 4.382 4.480 -0.000 0.000 0.262 125 M C 2.110 178.421 176.300 0.018 0.000 1.063 125 M CA 1.614 56.874 55.300 -0.066 0.000 1.097 125 M CB -0.256 32.081 32.600 -0.439 0.000 1.382 125 M HN 0.056 nan 8.290 nan 0.000 0.413 126 G N -0.662 108.108 108.800 -0.051 0.000 2.448 126 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.218 126 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.218 126 G C 1.581 176.478 174.900 -0.005 0.000 1.135 126 G CA 0.252 45.328 45.100 -0.040 0.000 0.784 126 G HN 0.365 nan 8.290 nan 0.000 0.543 127 R N -0.301 120.195 120.500 -0.006 0.000 2.237 127 R HA 0.004 4.344 4.340 -0.000 0.000 0.219 127 R C 1.774 178.082 176.300 0.012 0.000 1.080 127 R CA 0.758 56.849 56.100 -0.015 0.000 0.995 127 R CB 0.096 30.381 30.300 -0.025 0.000 0.875 127 R HN 0.190 nan 8.270 nan 0.000 0.462 128 E N -0.342 119.903 120.200 0.075 0.000 2.479 128 E HA 0.151 4.501 4.350 -0.000 0.000 0.193 128 E C -0.471 176.173 176.600 0.073 0.000 1.049 128 E CA 0.235 56.684 56.400 0.082 0.000 0.870 128 E CB 0.478 30.277 29.700 0.166 0.000 0.944 128 E HN 0.190 nan 8.360 nan 0.000 0.492 129 I N 1.847 122.471 120.570 0.091 0.000 2.362 129 I HA 0.303 4.473 4.170 -0.000 0.000 0.289 129 I C -2.321 173.804 176.117 0.014 0.000 0.994 129 I CA -2.570 58.776 61.300 0.077 0.000 1.158 129 I CB 1.725 39.828 38.000 0.172 0.000 1.315 129 I HN -0.216 nan 8.210 nan 0.000 0.451 130 P HA 0.217 nan 4.420 nan 0.000 0.281 130 P C 0.195 177.471 177.300 -0.041 0.000 1.252 130 P CA -0.224 62.819 63.100 -0.094 0.000 0.778 130 P CB 1.157 32.751 31.700 -0.176 0.000 0.895 131 S N 2.095 117.795 115.700 -0.000 0.000 2.344 131 S HA -0.213 4.257 4.470 -0.000 0.000 0.217 131 S C 1.429 176.105 174.600 0.126 0.000 1.033 131 S CA 1.518 59.818 58.200 0.167 0.000 1.017 131 S CB -1.149 62.056 63.200 0.009 0.000 0.941 131 S HN 0.515 nan 8.310 nan 0.000 0.430 132 D N 1.799 122.155 120.400 -0.073 0.000 5.151 132 D HA -0.243 4.397 4.640 -0.000 0.000 0.243 132 D C 0.365 176.456 176.300 -0.348 0.000 1.563 132 D CA 2.160 56.036 54.000 -0.207 0.000 0.858 132 D CB -0.194 40.462 40.800 -0.240 0.000 0.880 132 D HN 0.565 nan 8.370 nan 0.000 0.721 133 A N -2.569 119.897 122.820 -0.590 0.000 2.893 133 A HA 0.352 4.672 4.320 -0.000 0.000 0.298 133 A C -2.111 174.681 177.584 -1.320 0.000 1.227 133 A CA -0.632 50.574 52.037 -1.385 0.000 0.845 133 A CB 0.976 19.393 19.000 -0.972 0.000 1.430 133 A HN 0.031 nan 8.150 nan 0.000 0.493 134 P HA -0.146 nan 4.420 nan 0.000 0.222 134 P C 1.034 178.116 177.300 -0.364 0.000 1.147 134 P CA 1.281 64.047 63.100 -0.557 0.000 0.790 134 P CB -0.229 31.102 31.700 -0.615 0.000 0.780 135 W N 0.548 121.782 121.300 -0.110 0.000 2.937 135 W HA 0.216 4.875 4.660 -0.000 0.000 0.245 135 W C 1.277 177.759 176.519 -0.062 0.000 1.306 135 W CA 0.233 57.532 57.345 -0.076 0.000 1.470 135 W CB -1.251 28.158 29.460 -0.085 0.000 1.132 135 W HN -0.133 nan 8.180 nan 0.000 0.675 136 K N 0.812 121.092 120.400 -0.201 0.000 2.387 136 K HA 0.359 4.678 4.320 -0.000 0.000 0.198 136 K C 0.920 177.457 176.600 -0.106 0.000 1.022 136 K CA 0.000 56.232 56.287 -0.092 0.000 1.128 136 K CB 0.096 32.506 32.500 -0.149 0.000 0.853 136 K HN 0.081 nan 8.250 nan 0.000 0.523 137 A N 2.098 124.852 122.820 -0.111 0.000 2.483 137 A HA 0.106 4.426 4.320 -0.000 0.000 0.238 137 A C -1.593 175.889 177.584 -0.170 0.000 1.070 137 A CA -1.003 50.961 52.037 -0.121 0.000 0.770 137 A CB 0.075 19.028 19.000 -0.078 0.000 1.008 137 A HN -0.002 nan 8.150 nan 0.000 0.497 138 P HA -0.140 nan 4.420 nan 0.000 0.216 138 P C 0.534 177.641 177.300 -0.321 0.000 1.154 138 P CA 1.303 64.269 63.100 -0.224 0.000 0.865 138 P CB 0.059 31.631 31.700 -0.214 0.000 0.789 139 L N -2.394 118.482 121.223 -0.579 0.000 3.017 139 L HA 0.351 4.691 4.340 -0.000 0.000 0.255 139 L C 1.845 178.378 176.870 -0.562 0.000 1.247 139 L CA -0.284 54.131 54.840 -0.709 0.000 1.038 139 L CB -0.432 40.871 42.059 -1.259 0.000 1.380 139 L HN -0.102 nan 8.230 nan 0.000 0.548 140 A N 0.612 123.267 122.820 -0.274 0.000 1.896 140 A HA -0.249 4.071 4.320 -0.000 0.000 0.220 140 A C 2.172 179.771 177.584 0.025 0.000 1.206 140 A CA 1.895 53.904 52.037 -0.046 0.000 0.647 140 A CB -0.214 18.797 19.000 0.019 0.000 0.828 140 A HN 0.489 nan 8.150 nan 0.000 0.455 141 E N -0.868 119.325 120.200 -0.012 0.000 2.049 141 E HA -0.255 4.094 4.350 -0.000 0.000 0.198 141 E C 2.111 178.748 176.600 0.062 0.000 1.007 141 E CA 1.469 57.886 56.400 0.028 0.000 0.809 141 E CB -0.365 29.334 29.700 -0.000 0.000 0.749 141 E HN 0.835 nan 8.360 nan 0.000 0.450 142 E N -0.220 119.989 120.200 0.016 0.000 2.077 142 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 142 E C 1.888 178.648 176.600 0.266 0.000 0.989 142 E CA 0.991 57.445 56.400 0.089 0.000 0.800 142 E CB 0.000 29.714 29.700 0.023 0.000 0.746 142 E HN 0.272 nan 8.360 nan 0.000 0.452 143 W N 0.966 122.306 121.300 0.068 0.000 2.409 143 W HA -0.059 4.601 4.660 -0.000 0.000 0.299 143 W C 1.979 178.565 176.519 0.111 0.000 1.203 143 W CA 0.889 58.286 57.345 0.086 0.000 1.298 143 W CB -1.042 28.469 29.460 0.086 0.000 1.127 143 W HN 0.208 nan 8.180 nan 0.000 0.528 144 D N -0.515 120.087 120.400 0.336 0.000 2.317 144 D HA -0.122 4.518 4.640 -0.000 0.000 0.211 144 D C 1.300 177.723 176.300 0.204 0.000 0.966 144 D CA 0.854 55.011 54.000 0.263 0.000 0.876 144 D CB -0.242 40.691 40.800 0.223 0.000 0.927 144 D HN -0.149 nan 8.370 nan 0.000 0.519 145 N N -0.118 118.689 118.700 0.178 0.000 2.449 145 N HA 0.063 4.803 4.740 -0.000 0.000 0.191 145 N C -0.134 175.453 175.510 0.130 0.000 1.161 145 N CA 0.162 53.292 53.050 0.133 0.000 0.863 145 N CB 0.145 38.694 38.487 0.104 0.000 0.980 145 N HN 0.374 nan 8.380 nan 0.000 0.458 146 M N 0.289 119.982 119.600 0.156 0.000 2.386 146 M HA 0.249 4.729 4.480 -0.000 0.000 0.293 146 M C -0.698 175.679 176.300 0.129 0.000 1.120 146 M CA -0.520 54.858 55.300 0.131 0.000 0.909 146 M CB 1.875 34.562 32.600 0.144 0.000 1.661 146 M HN 0.001 nan 8.290 nan 0.000 0.452 147 T N 0.968 115.580 114.554 0.097 0.000 2.816 147 T HA 0.259 4.609 4.350 -0.000 0.000 0.282 147 T C 1.001 175.735 174.700 0.056 0.000 0.993 147 T CA -0.779 61.375 62.100 0.089 0.000 0.994 147 T CB 0.893 69.807 68.868 0.077 0.000 1.025 147 T HN 0.779 nan 8.240 nan 0.000 0.529 148 M N 0.278 119.891 119.600 0.023 0.000 2.229 148 M HA 0.054 4.534 4.480 -0.000 0.000 0.264 148 M C 2.139 178.403 176.300 -0.061 0.000 1.063 148 M CA 1.450 56.723 55.300 -0.046 0.000 1.114 148 M CB -1.414 31.073 32.600 -0.188 0.000 1.387 148 M HN 0.911 nan 8.290 nan 0.000 0.420 149 K N 0.295 120.670 120.400 -0.041 0.000 2.097 149 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 149 K C 1.800 178.386 176.600 -0.024 0.000 1.049 149 K CA 1.519 57.788 56.287 -0.031 0.000 0.933 149 K CB -0.103 32.409 32.500 0.020 0.000 0.717 149 K HN 0.343 nan 8.250 nan 0.000 0.442 150 E N -0.031 120.168 120.200 -0.003 0.000 2.047 150 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 150 E C 1.905 178.500 176.600 -0.008 0.000 0.987 150 E CA 1.226 57.626 56.400 -0.000 0.000 0.799 150 E CB -0.129 29.585 29.700 0.025 0.000 0.752 150 E HN 0.277 nan 8.360 nan 0.000 0.449 151 L N 1.097 122.318 121.223 -0.005 0.000 2.046 151 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 151 L C 2.010 178.874 176.870 -0.009 0.000 1.077 151 L CA 1.499 56.332 54.840 -0.012 0.000 0.747 151 L CB -0.383 41.656 42.059 -0.033 0.000 0.896 151 L HN 0.135 nan 8.230 nan 0.000 0.432 152 L N -0.814 120.395 121.223 -0.023 0.000 2.056 152 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 152 L C 2.186 179.014 176.870 -0.070 0.000 1.078 152 L CA 1.289 56.100 54.840 -0.048 0.000 0.749 152 L CB -0.847 41.150 42.059 -0.102 0.000 0.901 152 L HN 0.255 nan 8.230 nan 0.000 0.433 153 D N 0.030 120.388 120.400 -0.071 0.000 2.218 153 D HA -0.181 4.458 4.640 -0.000 0.000 0.204 153 D C 2.130 178.365 176.300 -0.108 0.000 0.976 153 D CA 1.130 55.074 54.000 -0.093 0.000 0.853 153 D CB 0.104 40.856 40.800 -0.079 0.000 0.939 153 D HN 0.220 nan 8.370 nan 0.000 0.481 154 K N -0.378 119.984 120.400 -0.064 0.000 2.137 154 K HA -0.005 4.314 4.320 -0.000 0.000 0.202 154 K C 1.768 178.369 176.600 0.001 0.000 1.052 154 K CA 0.222 56.482 56.287 -0.045 0.000 0.961 154 K CB 0.125 32.626 32.500 0.001 0.000 0.741 154 K HN -0.038 nan 8.250 nan 0.000 0.452 155 L N 0.354 121.598 121.223 0.036 0.000 2.375 155 L HA 0.095 4.435 4.340 -0.000 0.000 0.215 155 L C -0.204 176.777 176.870 0.184 0.000 1.108 155 L CA 0.695 55.607 54.840 0.120 0.000 0.830 155 L CB 0.444 42.567 42.059 0.108 0.000 0.959 155 L HN 0.102 nan 8.230 nan 0.000 0.457 156 C N -0.920 118.423 119.300 0.071 0.000 2.271 156 C HA 0.199 4.659 4.460 -0.000 0.000 0.323 156 C C 0.712 175.745 174.990 0.072 0.000 1.245 156 C CA -0.920 58.128 59.018 0.049 0.000 1.548 156 C CB -0.510 27.157 27.740 -0.122 0.000 2.214 156 C HN 0.551 nan 8.230 nan 0.000 0.477 157 W N 1.975 123.243 121.300 -0.053 0.000 3.003 157 W HA 0.114 4.774 4.660 -0.000 0.000 0.257 157 W C 1.435 177.939 176.519 -0.025 0.000 1.308 157 W CA 0.177 57.504 57.345 -0.031 0.000 1.529 157 W CB -0.092 29.359 29.460 -0.016 0.000 1.115 157 W HN 0.651 nan 8.180 nan 0.000 0.659 158 T N -3.419 111.220 114.554 0.142 0.000 2.856 158 T HA 0.290 4.640 4.350 -0.000 0.000 0.283 158 T C 0.833 175.543 174.700 0.017 0.000 1.008 158 T CA -0.643 61.509 62.100 0.087 0.000 0.997 158 T CB 2.605 71.545 68.868 0.121 0.000 0.992 158 T HN -0.217 nan 8.240 nan 0.000 0.454 159 E N 1.257 121.466 120.200 0.016 0.000 2.153 159 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 159 E C 2.227 178.827 176.600 -0.000 0.000 0.988 159 E CA 1.529 57.925 56.400 -0.008 0.000 0.811 159 E CB -0.310 29.391 29.700 0.002 0.000 0.746 159 E HN 0.810 nan 8.360 nan 0.000 0.466 160 S N 0.374 116.108 115.700 0.057 0.000 2.399 160 S HA -0.078 4.391 4.470 -0.000 0.000 0.231 160 S C 2.086 176.729 174.600 0.073 0.000 1.022 160 S CA 1.262 59.539 58.200 0.128 0.000 0.983 160 S CB 0.027 63.356 63.200 0.215 0.000 0.803 160 S HN 0.227 nan 8.310 nan 0.000 0.480 161 A N 1.128 123.892 122.820 -0.094 0.000 1.970 161 A HA 0.149 4.468 4.320 -0.000 0.000 0.216 161 A C 2.194 179.464 177.584 -0.523 0.000 1.170 161 A CA 1.272 52.976 52.037 -0.556 0.000 0.645 161 A CB -0.579 18.094 19.000 -0.544 0.000 0.816 161 A HN 0.599 nan 8.150 nan 0.000 0.447 162 K N -0.510 119.707 120.400 -0.305 0.000 2.148 162 K HA -0.131 4.189 4.320 -0.000 0.000 0.204 162 K C 2.199 178.659 176.600 -0.234 0.000 1.050 162 K CA 1.363 57.483 56.287 -0.279 0.000 0.942 162 K CB -0.101 32.300 32.500 -0.165 0.000 0.724 162 K HN 0.612 nan 8.250 nan 0.000 0.446 163 Q N 0.029 119.738 119.800 -0.152 0.000 2.062 163 Q HA -0.124 4.216 4.340 -0.000 0.000 0.196 163 Q C 2.063 178.031 176.000 -0.053 0.000 0.967 163 Q CA 0.799 56.563 55.803 -0.065 0.000 0.832 163 Q CB -0.006 28.737 28.738 0.009 0.000 0.899 163 Q HN 0.182 nan 8.270 nan 0.000 0.442 164 L N 0.860 122.030 121.223 -0.089 0.000 2.046 164 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 164 L C 2.167 178.962 176.870 -0.125 0.000 1.077 164 L CA 2.008 56.828 54.840 -0.034 0.000 0.747 164 L CB -0.902 41.146 42.059 -0.017 0.000 0.896 164 L HN 0.120 nan 8.230 nan 0.000 0.432 165 A N -1.668 120.861 122.820 -0.484 0.000 1.883 165 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 165 A C 2.262 179.765 177.584 -0.136 0.000 1.186 165 A CA 2.420 54.111 52.037 -0.577 0.000 0.624 165 A CB -1.270 16.976 19.000 -1.257 0.000 0.822 165 A HN 0.483 nan 8.150 nan 0.000 0.444 166 T N 0.221 114.675 114.554 -0.166 0.000 2.597 166 T HA -0.232 4.118 4.350 -0.000 0.000 0.267 166 T C 1.859 176.548 174.700 -0.017 0.000 1.053 166 T CA 1.711 63.753 62.100 -0.098 0.000 1.165 166 T CB -0.539 68.284 68.868 -0.075 0.000 0.863 166 T HN 0.390 nan 8.240 nan 0.000 0.427 167 L N 0.087 121.344 121.223 0.057 0.000 2.012 167 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 167 L C 2.247 179.229 176.870 0.186 0.000 1.073 167 L CA 1.616 56.532 54.840 0.126 0.000 0.748 167 L CB -0.430 41.738 42.059 0.182 0.000 0.891 167 L HN 0.228 nan 8.230 nan 0.000 0.431 168 F N -0.386 119.617 119.950 0.088 0.000 2.091 168 F HA -0.239 4.287 4.527 -0.000 0.000 0.299 168 F C 2.071 177.971 175.800 0.167 0.000 1.103 168 F CA 2.042 60.159 58.000 0.194 0.000 1.228 168 F CB -0.796 38.397 39.000 0.321 0.000 0.984 168 F HN -0.108 nan 8.300 nan 0.000 0.477 169 V N 0.976 120.774 119.914 -0.194 0.000 2.244 169 V HA -0.332 3.788 4.120 -0.000 0.000 0.244 169 V C 2.090 178.024 176.094 -0.267 0.000 1.042 169 V CA 2.354 64.349 62.300 -0.510 0.000 1.006 169 V CB -1.055 30.328 31.823 -0.732 0.000 0.641 169 V HN 0.379 nan 8.190 nan 0.000 0.446 170 N N 0.122 118.721 118.700 -0.169 0.000 2.091 170 N HA -0.258 4.482 4.740 -0.000 0.000 0.193 170 N C 1.670 177.129 175.510 -0.086 0.000 1.021 170 N CA 1.536 54.516 53.050 -0.117 0.000 0.862 170 N CB -0.232 38.231 38.487 -0.041 0.000 1.018 170 N HN 0.319 nan 8.380 nan 0.000 0.429 171 L N 0.302 121.514 121.223 -0.018 0.000 2.209 171 L HA 0.071 4.411 4.340 -0.000 0.000 0.207 171 L C 1.924 178.830 176.870 0.061 0.000 1.094 171 L CA 1.251 56.103 54.840 0.020 0.000 0.790 171 L CB -0.475 41.607 42.059 0.039 0.000 0.932 171 L HN 0.222 nan 8.230 nan 0.000 0.447 172 C N -1.381 117.945 119.300 0.043 0.000 2.457 172 C HA 0.009 4.469 4.460 -0.000 0.000 0.278 172 C C 2.221 177.300 174.990 0.148 0.000 1.309 172 C CA 1.003 60.108 59.018 0.145 0.000 1.735 172 C CB -0.392 27.386 27.740 0.063 0.000 1.992 172 C HN 0.557 nan 8.230 nan 0.000 0.493 173 V N -2.375 117.523 119.914 -0.026 0.000 3.337 173 V HA 0.299 4.419 4.120 -0.000 0.000 0.307 173 V C 0.709 176.652 176.094 -0.251 0.000 1.505 173 V CA 0.830 63.070 62.300 -0.100 0.000 1.072 173 V CB -1.221 30.655 31.823 0.087 0.000 0.929 173 V HN 0.495 nan 8.190 nan 0.000 0.455 174 T N -1.396 112.949 114.554 -0.348 0.000 3.946 174 T HA -0.056 4.294 4.350 -0.000 0.000 0.356 174 T C 0.099 174.610 174.700 -0.315 0.000 0.758 174 T CA 1.371 63.241 62.100 -0.383 0.000 1.911 174 T CB -2.632 65.891 68.868 -0.576 0.000 1.835 174 T HN 2.481 nan 8.240 nan 0.000 0.807 175 A N -0.346 122.276 122.820 -0.331 0.000 2.594 175 A HA 0.750 5.070 4.320 -0.000 0.000 0.291 175 A C -0.444 176.914 177.584 -0.377 0.000 1.105 175 A CA -1.055 50.714 52.037 -0.447 0.000 0.694 175 A CB 1.218 19.725 19.000 -0.821 0.000 1.291 175 A HN 0.348 nan 8.150 nan 0.000 0.410 176 E N 0.455 120.394 120.200 -0.436 0.000 2.349 176 E HA 0.253 4.603 4.350 -0.000 0.000 0.265 176 E C 1.187 177.498 176.600 -0.481 0.000 1.064 176 E CA 0.510 56.633 56.400 -0.462 0.000 0.886 176 E CB 0.915 30.168 29.700 -0.744 0.000 1.036 176 E HN 0.794 nan 8.360 nan 0.000 0.413 177 T N -1.447 112.896 114.554 -0.352 0.000 2.833 177 T HA -0.200 4.150 4.350 -0.000 0.000 0.269 177 T C 1.435 176.026 174.700 -0.182 0.000 1.054 177 T CA 1.615 63.555 62.100 -0.266 0.000 1.135 177 T CB -0.379 68.376 68.868 -0.190 0.000 0.869 177 T HN 0.625 nan 8.240 nan 0.000 0.466 178 H N 0.564 119.576 119.070 -0.096 0.000 2.555 178 H HA 0.250 4.806 4.556 -0.000 0.000 0.269 178 H C 1.416 176.720 175.328 -0.040 0.000 0.988 178 H CA 0.751 56.763 56.048 -0.060 0.000 1.178 178 H CB -0.163 29.564 29.762 -0.058 0.000 1.373 178 H HN 0.504 nan 8.280 nan 0.000 0.588 179 E N 1.287 121.301 120.200 -0.309 0.000 2.318 179 E HA 0.057 4.407 4.350 -0.000 0.000 0.193 179 E C 0.681 177.283 176.600 0.002 0.000 0.998 179 E CA 0.390 56.699 56.400 -0.152 0.000 0.859 179 E CB 0.890 30.367 29.700 -0.372 0.000 0.812 179 E HN 0.362 nan 8.360 nan 0.000 0.492 180 V N -0.827 119.071 119.914 -0.026 0.000 2.667 180 V HA 0.435 4.555 4.120 -0.000 0.000 0.308 180 V C -0.056 176.169 176.094 0.219 0.000 1.048 180 V CA -1.203 61.181 62.300 0.139 0.000 0.928 180 V CB 1.813 33.747 31.823 0.185 0.000 1.004 180 V HN -0.016 nan 8.190 nan 0.000 0.444 181 S N 3.338 119.232 115.700 0.324 0.000 2.531 181 S HA 0.509 4.979 4.470 -0.000 0.000 0.279 181 S C 1.430 176.266 174.600 0.393 0.000 1.305 181 S CA 0.136 58.532 58.200 0.327 0.000 1.058 181 S CB 1.053 64.461 63.200 0.347 0.000 0.899 181 S HN 1.796 nan 8.310 nan 0.000 0.493 182 A N 4.802 127.785 122.820 0.272 0.000 1.908 182 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 182 A C 2.036 179.779 177.584 0.266 0.000 1.181 182 A CA 1.782 53.952 52.037 0.222 0.000 0.627 182 A CB -1.019 18.036 19.000 0.093 0.000 0.818 182 A HN 1.055 nan 8.150 nan 0.000 0.445 183 L N -1.456 119.965 121.223 0.331 0.000 2.012 183 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 183 L C 2.229 179.317 176.870 0.364 0.000 1.073 183 L CA 2.640 57.703 54.840 0.371 0.000 0.748 183 L CB -0.825 41.467 42.059 0.389 0.000 0.891 183 L HN 0.653 nan 8.230 nan 0.000 0.431 184 W N -0.431 121.011 121.300 0.236 0.000 2.355 184 W HA -0.290 4.370 4.660 -0.000 0.000 0.309 184 W C 2.369 179.127 176.519 0.398 0.000 1.206 184 W CA 2.009 59.508 57.345 0.256 0.000 1.284 184 W CB -0.754 28.833 29.460 0.211 0.000 1.145 184 W HN 0.293 nan 8.180 nan 0.000 0.502 185 F N 0.771 120.805 119.950 0.139 0.000 2.171 185 F HA -0.180 4.347 4.527 -0.000 0.000 0.300 185 F C 2.046 177.746 175.800 -0.167 0.000 1.090 185 F CA 2.083 59.945 58.000 -0.230 0.000 1.293 185 F CB -0.623 38.370 39.000 -0.011 0.000 1.013 185 F HN -0.143 nan 8.300 nan 0.000 0.486 186 L N -1.471 119.742 121.223 -0.017 0.000 2.093 186 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 186 L C 2.267 179.042 176.870 -0.160 0.000 1.085 186 L CA 1.411 56.180 54.840 -0.117 0.000 0.755 186 L CB -0.951 41.067 42.059 -0.067 0.000 0.904 186 L HN 0.421 nan 8.230 nan 0.000 0.435 187 W N 0.157 121.311 121.300 -0.244 0.000 2.333 187 W HA -0.332 4.328 4.660 -0.000 0.000 0.316 187 W C 2.628 178.917 176.519 -0.383 0.000 1.215 187 W CA 1.737 58.924 57.345 -0.263 0.000 1.278 187 W CB -0.757 28.578 29.460 -0.208 0.000 1.154 187 W HN 0.114 nan 8.180 nan 0.000 0.486 188 Y N 0.791 120.630 120.300 -0.769 0.000 2.069 188 Y HA -0.373 4.177 4.550 -0.000 0.000 0.278 188 Y C 2.456 177.794 175.900 -0.935 0.000 1.175 188 Y CA 3.303 60.750 58.100 -1.088 0.000 1.134 188 Y CB -1.010 36.760 38.460 -1.151 0.000 0.965 188 Y HN -0.128 nan 8.280 nan 0.000 0.498 189 V N 0.832 120.303 119.914 -0.738 0.000 2.343 189 V HA -0.321 3.799 4.120 -0.000 0.000 0.247 189 V C 2.260 178.009 176.094 -0.574 0.000 1.051 189 V CA 2.418 64.365 62.300 -0.587 0.000 1.036 189 V CB -0.831 30.731 31.823 -0.436 0.000 0.654 189 V HN 0.497 nan 8.190 nan 0.000 0.451 190 K N 1.924 122.001 120.400 -0.538 0.000 2.155 190 K HA -0.231 4.089 4.320 -0.000 0.000 0.203 190 K C 1.944 178.200 176.600 -0.574 0.000 1.052 190 K CA 1.782 57.798 56.287 -0.451 0.000 0.948 190 K CB -0.481 31.837 32.500 -0.303 0.000 0.728 190 K HN 0.575 nan 8.250 nan 0.000 0.448 191 Q N -0.283 119.025 119.800 -0.820 0.000 2.541 191 Q HA 0.012 4.352 4.340 -0.000 0.000 0.215 191 Q C 1.063 176.436 176.000 -1.046 0.000 0.977 191 Q CA 1.132 56.427 55.803 -0.847 0.000 0.934 191 Q CB -0.355 27.721 28.738 -1.104 0.000 0.988 191 Q HN 0.361 nan 8.270 nan 0.000 0.521 192 C N -0.758 117.819 119.300 -1.206 0.000 2.912 192 C HA 0.622 5.082 4.460 -0.000 0.000 0.274 192 C C 1.469 175.686 174.990 -1.287 0.000 1.248 192 C CA 0.072 57.969 59.018 -1.868 0.000 1.694 192 C CB -0.339 26.292 27.740 -1.849 0.000 2.024 192 C HN 0.784 nan 8.230 nan 0.000 0.605 193 G N 0.095 108.468 108.800 -0.712 0.000 2.145 193 G HA2 0.401 4.361 3.960 -0.000 0.000 0.145 193 G HA3 0.401 4.361 3.960 -0.000 0.000 0.145 193 G C 0.382 175.112 174.900 -0.285 0.000 1.017 193 G CA -0.053 44.813 45.100 -0.390 0.000 0.682 193 G HN 1.555 nan 8.290 nan 0.000 0.504 194 G N -1.594 107.020 108.800 -0.310 0.000 2.757 194 G HA2 0.256 4.216 3.960 -0.000 0.000 0.638 194 G HA3 0.256 4.216 3.960 -0.000 0.000 0.638 194 G C 1.144 175.964 174.900 -0.133 0.000 1.344 194 G CA 0.950 45.932 45.100 -0.196 0.000 0.855 194 G HN 1.850 nan 8.290 nan 0.000 0.537 195 T N -3.097 111.427 114.554 -0.050 0.000 2.708 195 T HA -0.103 4.247 4.350 -0.000 0.000 0.266 195 T C 2.352 176.981 174.700 -0.118 0.000 1.037 195 T CA 2.842 64.938 62.100 -0.008 0.000 1.146 195 T CB -0.798 68.122 68.868 0.088 0.000 0.865 195 T HN 0.939 nan 8.240 nan 0.000 0.435 196 T N 1.341 115.843 114.554 -0.086 0.000 2.684 196 T HA -0.081 4.269 4.350 -0.000 0.000 0.267 196 T C 2.147 176.766 174.700 -0.134 0.000 1.036 196 T CA 1.716 63.743 62.100 -0.122 0.000 1.148 196 T CB -0.342 68.511 68.868 -0.026 0.000 0.863 196 T HN 0.334 nan 8.240 nan 0.000 0.436 197 R N 0.750 121.194 120.500 -0.092 0.000 2.081 197 R HA 0.122 4.462 4.340 -0.000 0.000 0.235 197 R C 2.223 178.526 176.300 0.005 0.000 1.131 197 R CA 1.263 57.337 56.100 -0.044 0.000 0.960 197 R CB -0.807 29.460 30.300 -0.056 0.000 0.856 197 R HN 0.459 nan 8.270 nan 0.000 0.436 198 I N 0.342 120.890 120.570 -0.037 0.000 2.439 198 I HA -0.155 4.014 4.170 -0.000 0.000 0.251 198 I C 1.695 177.857 176.117 0.074 0.000 1.139 198 I CA 1.160 62.496 61.300 0.061 0.000 1.438 198 I CB 0.067 38.086 38.000 0.031 0.000 1.085 198 I HN 0.347 nan 8.210 nan 0.000 0.427 199 I N -2.731 117.810 120.570 -0.048 0.000 3.226 199 I HA 0.113 4.283 4.170 -0.000 0.000 0.277 199 I C 0.882 176.895 176.117 -0.173 0.000 1.243 199 I CA 0.032 61.254 61.300 -0.130 0.000 1.459 199 I CB -0.158 37.630 38.000 -0.352 0.000 1.093 199 I HN -0.107 nan 8.210 nan 0.000 0.453 200 S N 1.567 117.170 115.700 -0.162 0.000 2.548 200 S HA 0.216 4.686 4.470 -0.000 0.000 0.277 200 S C 0.984 175.532 174.600 -0.087 0.000 1.315 200 S CA -0.219 57.894 58.200 -0.145 0.000 1.050 200 S CB 1.468 64.588 63.200 -0.132 0.000 0.918 200 S HN 0.334 nan 8.310 nan 0.000 0.497 201 T N 2.806 117.312 114.554 -0.079 0.000 2.824 201 T HA 0.005 4.355 4.350 -0.000 0.000 0.238 201 T C 0.750 175.407 174.700 -0.072 0.000 1.067 201 T CA 0.706 62.759 62.100 -0.078 0.000 1.286 201 T CB -0.322 68.505 68.868 -0.069 0.000 0.980 201 T HN 0.584 nan 8.240 nan 0.000 0.414 202 T N 3.310 117.828 114.554 -0.059 0.000 2.908 202 T HA 0.098 4.448 4.350 -0.000 0.000 0.301 202 T C 0.662 175.332 174.700 -0.050 0.000 1.019 202 T CA 0.405 62.477 62.100 -0.047 0.000 1.152 202 T CB -0.180 68.668 68.868 -0.033 0.000 0.966 202 T HN 0.549 nan 8.240 nan 0.000 0.540 203 N N 0.936 119.609 118.700 -0.046 0.000 2.725 203 N HA -0.153 4.587 4.740 -0.000 0.000 0.249 203 N C 0.069 175.555 175.510 -0.040 0.000 1.103 203 N CA 1.332 54.359 53.050 -0.039 0.000 0.707 203 N CB -1.019 37.452 38.487 -0.027 0.000 1.043 203 N HN 0.988 nan 8.380 nan 0.000 0.553 204 G N -3.052 105.716 108.800 -0.053 0.000 2.753 204 G HA2 0.540 4.500 3.960 -0.000 0.000 0.303 204 G HA3 0.540 4.500 3.960 -0.000 0.000 0.303 204 G C 0.887 175.742 174.900 -0.075 0.000 1.242 204 G CA -0.005 45.075 45.100 -0.034 0.000 0.810 204 G HN 0.332 nan 8.290 nan 0.000 0.515 205 G N -0.860 107.918 108.800 -0.037 0.000 2.471 205 G HA2 0.073 4.033 3.960 -0.000 0.000 0.219 205 G HA3 0.073 4.033 3.960 -0.000 0.000 0.219 205 G C 1.080 175.898 174.900 -0.136 0.000 1.125 205 G CA 1.078 46.079 45.100 -0.164 0.000 0.775 205 G HN 0.397 nan 8.290 nan 0.000 0.548 206 Q N -0.350 119.384 119.800 -0.109 0.000 2.189 206 Q HA 0.284 4.624 4.340 -0.000 0.000 0.221 206 Q C 1.486 177.414 176.000 -0.120 0.000 0.848 206 Q CA -0.155 55.545 55.803 -0.172 0.000 1.007 206 Q CB 0.821 29.344 28.738 -0.357 0.000 1.116 206 Q HN 0.614 nan 8.270 nan 0.000 0.481 207 E N 0.905 121.041 120.200 -0.107 0.000 2.077 207 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 207 E C -0.089 176.445 176.600 -0.110 0.000 0.989 207 E CA 0.906 57.246 56.400 -0.100 0.000 0.800 207 E CB 0.419 30.056 29.700 -0.106 0.000 0.746 207 E HN 0.209 nan 8.360 nan 0.000 0.452 208 R N -0.938 119.475 120.500 -0.144 0.000 2.799 208 R HA 0.466 4.806 4.340 -0.000 0.000 0.270 208 R C -0.913 175.165 176.300 -0.369 0.000 1.010 208 R CA -0.852 55.080 56.100 -0.280 0.000 0.916 208 R CB 1.863 31.983 30.300 -0.301 0.000 1.228 208 R HN -0.163 nan 8.270 nan 0.000 0.469 209 K N 0.897 120.917 120.400 -0.633 0.000 2.444 209 K HA 0.425 4.745 4.320 -0.000 0.000 0.252 209 K C -0.988 175.301 176.600 -0.518 0.000 0.993 209 K CA -0.805 55.118 56.287 -0.606 0.000 0.847 209 K CB 1.683 33.872 32.500 -0.518 0.000 1.340 209 K HN 0.255 nan 8.250 nan 0.000 0.446 210 F N 1.046 120.940 119.950 -0.093 0.000 2.427 210 F HA 0.110 4.637 4.527 -0.000 0.000 0.352 210 F C 0.707 176.576 175.800 0.115 0.000 1.100 210 F CA -0.926 57.071 58.000 -0.005 0.000 1.191 210 F CB 1.004 39.980 39.000 -0.041 0.000 1.128 210 F HN 0.020 nan 8.300 nan 0.000 0.533 211 V N 3.851 123.980 119.914 0.357 0.000 2.493 211 V HA 0.202 4.321 4.120 -0.000 0.000 0.292 211 V C 0.944 176.967 176.094 -0.118 0.000 1.016 211 V CA 1.290 63.717 62.300 0.211 0.000 1.097 211 V CB 0.046 31.962 31.823 0.155 0.000 0.947 211 V HN 1.114 nan 8.190 nan 0.000 0.479 212 G N 3.239 111.627 108.800 -0.687 0.000 2.195 212 G HA2 0.153 4.113 3.960 -0.000 0.000 0.246 212 G HA3 0.153 4.113 3.960 -0.000 0.000 0.246 212 G C 0.793 175.201 174.900 -0.820 0.000 0.984 212 G CA -0.064 44.333 45.100 -1.171 0.000 0.633 212 G HN 2.379 nan 8.290 nan 0.000 0.525 213 G N -1.731 106.875 108.800 -0.323 0.000 2.497 213 G HA2 0.420 4.379 3.960 -0.000 0.000 0.686 213 G HA3 0.420 4.379 3.960 -0.000 0.000 0.686 213 G C 0.656 175.583 174.900 0.045 0.000 1.288 213 G CA 0.875 45.961 45.100 -0.023 0.000 0.899 213 G HN 1.863 nan 8.290 nan 0.000 0.608 214 S N -0.958 114.804 115.700 0.103 0.000 2.503 214 S HA 0.302 4.772 4.470 -0.000 0.000 0.215 214 S C 2.434 177.034 174.600 0.001 0.000 1.003 214 S CA 1.277 59.525 58.200 0.081 0.000 0.910 214 S CB 0.460 63.803 63.200 0.238 0.000 0.790 214 S HN 2.147 nan 8.310 nan 0.000 0.514 215 G N 1.772 110.599 108.800 0.044 0.000 2.485 215 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.221 215 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.221 215 G C 1.431 176.324 174.900 -0.011 0.000 1.115 215 G CA 0.881 46.015 45.100 0.057 0.000 0.751 215 G HN 0.586 nan 8.290 nan 0.000 0.567 216 Q N -0.297 119.464 119.800 -0.065 0.000 2.112 216 Q HA -0.145 4.195 4.340 -0.000 0.000 0.206 216 Q C 2.842 178.760 176.000 -0.137 0.000 0.987 216 Q CA 1.562 57.298 55.803 -0.111 0.000 0.858 216 Q CB -0.335 28.306 28.738 -0.162 0.000 0.905 216 Q HN 0.444 nan 8.270 nan 0.000 0.420 217 V N 0.892 120.694 119.914 -0.186 0.000 2.231 217 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 217 V C 2.261 178.294 176.094 -0.101 0.000 1.054 217 V CA 2.319 64.505 62.300 -0.191 0.000 1.015 217 V CB -0.774 30.918 31.823 -0.217 0.000 0.638 217 V HN 0.456 nan 8.190 nan 0.000 0.444 218 S N -1.164 114.502 115.700 -0.056 0.000 2.446 218 S HA -0.085 4.384 4.470 -0.000 0.000 0.225 218 S C 1.747 176.329 174.600 -0.031 0.000 1.016 218 S CA 0.880 59.062 58.200 -0.031 0.000 0.943 218 S CB -0.194 63.005 63.200 -0.001 0.000 0.786 218 S HN 0.647 nan 8.310 nan 0.000 0.508 219 E N 1.772 121.955 120.200 -0.029 0.000 2.023 219 E HA -0.083 4.267 4.350 -0.000 0.000 0.196 219 E C 2.380 178.954 176.600 -0.043 0.000 1.003 219 E CA 1.101 57.485 56.400 -0.026 0.000 0.809 219 E CB -0.088 29.599 29.700 -0.022 0.000 0.755 219 E HN 0.410 nan 8.360 nan 0.000 0.449 220 R N 0.163 120.628 120.500 -0.059 0.000 2.152 220 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 220 R C 2.336 178.598 176.300 -0.062 0.000 1.117 220 R CA 0.970 57.032 56.100 -0.062 0.000 0.981 220 R CB -0.273 29.981 30.300 -0.077 0.000 0.870 220 R HN 0.303 nan 8.270 nan 0.000 0.451 221 I N 0.528 121.059 120.570 -0.064 0.000 2.353 221 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 221 I C 2.653 178.724 176.117 -0.077 0.000 1.119 221 I CA 0.991 62.249 61.300 -0.069 0.000 1.417 221 I CB -0.208 37.757 38.000 -0.060 0.000 1.078 221 I HN 0.196 nan 8.210 nan 0.000 0.421 222 M N 0.897 120.461 119.600 -0.060 0.000 2.202 222 M HA -0.245 4.235 4.480 -0.000 0.000 0.262 222 M C 1.494 177.757 176.300 -0.061 0.000 1.063 222 M CA 1.920 57.186 55.300 -0.058 0.000 1.097 222 M CB -0.157 32.420 32.600 -0.038 0.000 1.382 222 M HN 0.125 nan 8.290 nan 0.000 0.413 223 D N 0.665 121.032 120.400 -0.056 0.000 2.117 223 D HA -0.096 4.544 4.640 -0.000 0.000 0.198 223 D C 1.980 178.244 176.300 -0.062 0.000 0.982 223 D CA 1.341 55.312 54.000 -0.049 0.000 0.828 223 D CB -0.400 40.376 40.800 -0.040 0.000 0.967 223 D HN 0.425 nan 8.370 nan 0.000 0.464 224 L N 0.214 121.388 121.223 -0.081 0.000 2.362 224 L HA -0.047 4.293 4.340 -0.000 0.000 0.219 224 L C 1.955 178.711 176.870 -0.190 0.000 1.134 224 L CA 0.429 55.207 54.840 -0.104 0.000 0.807 224 L CB -0.086 41.910 42.059 -0.104 0.000 0.927 224 L HN 0.022 nan 8.230 nan 0.000 0.447 225 L N -1.103 120.005 121.223 -0.192 0.000 2.640 225 L HA 0.240 4.579 4.340 -0.000 0.000 0.230 225 L C 1.644 178.446 176.870 -0.114 0.000 1.123 225 L CA 0.117 54.811 54.840 -0.243 0.000 0.900 225 L CB -0.492 41.440 42.059 -0.211 0.000 1.146 225 L HN 0.370 nan 8.230 nan 0.000 0.484 226 G N 2.329 111.087 108.800 -0.070 0.000 2.632 226 G HA2 -0.440 3.520 3.960 -0.000 0.000 0.322 226 G HA3 -0.440 3.520 3.960 -0.000 0.000 0.322 226 G C 0.708 175.595 174.900 -0.022 0.000 1.326 226 G CA 0.624 45.706 45.100 -0.030 0.000 0.986 226 G HN 0.569 nan 8.290 nan 0.000 0.541 227 D N 0.739 121.137 120.400 -0.003 0.000 2.392 227 D HA -0.043 4.597 4.640 -0.000 0.000 0.228 227 D C 2.060 178.367 176.300 0.011 0.000 1.003 227 D CA 0.910 54.914 54.000 0.007 0.000 0.917 227 D CB -0.295 40.516 40.800 0.019 0.000 0.890 227 D HN 0.596 nan 8.370 nan 0.000 0.532 228 R N -0.094 120.405 120.500 -0.001 0.000 2.148 228 R HA 0.053 4.393 4.340 -0.000 0.000 0.227 228 R C 0.424 176.714 176.300 -0.017 0.000 1.103 228 R CA 0.284 56.386 56.100 0.003 0.000 0.983 228 R CB 0.262 30.558 30.300 -0.007 0.000 0.874 228 R HN 0.068 nan 8.270 nan 0.000 0.451 229 V N 2.981 122.876 119.914 -0.031 0.000 2.461 229 V HA 0.079 4.199 4.120 -0.000 0.000 0.275 229 V C -0.175 175.899 176.094 -0.035 0.000 1.047 229 V CA -0.171 62.104 62.300 -0.043 0.000 0.955 229 V CB 1.435 33.231 31.823 -0.044 0.000 0.988 229 V HN 0.065 nan 8.190 nan 0.000 0.471 230 K N 6.753 127.120 120.400 -0.055 0.000 2.354 230 K HA 0.497 4.817 4.320 -0.000 0.000 0.257 230 K C -0.500 176.065 176.600 -0.057 0.000 1.062 230 K CA -0.311 55.952 56.287 -0.040 0.000 0.971 230 K CB 1.342 33.821 32.500 -0.036 0.000 1.305 230 K HN 0.485 nan 8.250 nan 0.000 0.449 231 L N 1.020 122.218 121.223 -0.042 0.000 2.476 231 L HA 0.070 4.410 4.340 -0.000 0.000 0.255 231 L C 0.908 177.744 176.870 -0.057 0.000 1.218 231 L CA -0.133 54.675 54.840 -0.053 0.000 0.819 231 L CB -0.079 41.956 42.059 -0.039 0.000 1.119 231 L HN 0.687 nan 8.230 nan 0.000 0.485 232 E N -0.164 119.990 120.200 -0.078 0.000 2.403 232 E HA -0.235 4.115 4.350 -0.000 0.000 0.241 232 E C -0.590 175.958 176.600 -0.086 0.000 1.201 232 E CA 0.463 56.813 56.400 -0.083 0.000 0.721 232 E CB -0.502 29.168 29.700 -0.049 0.000 1.245 232 E HN 0.283 nan 8.360 nan 0.000 0.392 233 R N 0.037 120.470 120.500 -0.111 0.000 2.724 233 R HA 0.263 4.603 4.340 -0.000 0.000 0.284 233 R C -2.713 173.504 176.300 -0.138 0.000 1.481 233 R CA -2.121 53.920 56.100 -0.098 0.000 1.652 233 R CB 0.672 30.920 30.300 -0.087 0.000 1.175 233 R HN -0.023 nan 8.270 nan 0.000 0.613 234 P HA 0.041 nan 4.420 nan 0.000 0.276 234 P C -0.204 177.067 177.300 -0.049 0.000 1.253 234 P CA -0.205 62.800 63.100 -0.157 0.000 0.766 234 P CB 0.925 32.538 31.700 -0.146 0.000 0.845 235 V N 5.578 125.474 119.914 -0.029 0.000 2.585 235 V HA 0.007 4.126 4.120 -0.000 0.000 0.296 235 V C 1.707 177.824 176.094 0.038 0.000 1.035 235 V CA 0.608 62.908 62.300 0.000 0.000 1.084 235 V CB 0.178 31.993 31.823 -0.013 0.000 0.953 235 V HN 0.525 nan 8.190 nan 0.000 0.483 236 I N 1.794 122.395 120.570 0.053 0.000 4.327 236 I HA 0.471 4.641 4.170 -0.000 0.000 0.331 236 I C -0.144 176.057 176.117 0.139 0.000 1.348 236 I CA -0.084 61.270 61.300 0.090 0.000 1.152 236 I CB 0.508 38.544 38.000 0.059 0.000 1.151 236 I HN 0.498 nan 8.210 nan 0.000 0.410 237 Y N 1.555 121.800 120.300 -0.091 0.000 2.376 237 Y HA 0.660 5.210 4.550 -0.000 0.000 0.321 237 Y C -1.964 173.845 175.900 -0.151 0.000 1.189 237 Y CA -1.147 56.880 58.100 -0.122 0.000 1.069 237 Y CB 1.476 39.899 38.460 -0.062 0.000 1.292 237 Y HN -0.002 nan 8.280 nan 0.000 0.430 238 I N 5.741 125.905 120.570 -0.677 0.000 2.465 238 I HA 0.337 4.507 4.170 -0.000 0.000 0.291 238 I C -1.324 174.417 176.117 -0.627 0.000 1.014 238 I CA -0.631 60.376 61.300 -0.488 0.000 1.093 238 I CB 1.770 39.581 38.000 -0.314 0.000 1.267 238 I HN 0.551 nan 8.210 nan 0.000 0.431 239 D N 5.622 125.782 120.400 -0.402 0.000 2.481 239 D HA 0.277 4.917 4.640 -0.000 0.000 0.246 239 D C -0.357 175.903 176.300 -0.067 0.000 1.109 239 D CA -0.230 53.610 54.000 -0.268 0.000 0.845 239 D CB 1.682 42.435 40.800 -0.078 0.000 1.160 239 D HN 0.481 nan 8.370 nan 0.000 0.534 240 Q N 1.929 121.712 119.800 -0.028 0.000 2.155 240 Q HA 0.117 4.457 4.340 -0.000 0.000 0.220 240 Q C 0.923 176.929 176.000 0.009 0.000 0.819 240 Q CA -0.034 55.769 55.803 -0.000 0.000 1.032 240 Q CB 0.876 29.623 28.738 0.016 0.000 1.151 240 Q HN 0.489 nan 8.270 nan 0.000 0.487 241 T N 0.273 114.838 114.554 0.019 0.000 2.746 241 T HA -0.085 4.265 4.350 -0.000 0.000 0.267 241 T C 1.107 175.818 174.700 0.019 0.000 1.039 241 T CA 1.095 63.211 62.100 0.027 0.000 1.142 241 T CB 0.121 69.016 68.868 0.044 0.000 0.866 241 T HN 0.146 nan 8.240 nan 0.000 0.444 242 R N 0.578 121.089 120.500 0.018 0.000 2.611 242 R HA 0.286 4.626 4.340 -0.000 0.000 0.243 242 R C 2.030 178.328 176.300 -0.004 0.000 1.260 242 R CA -0.284 55.822 56.100 0.011 0.000 1.095 242 R CB 0.164 30.473 30.300 0.016 0.000 1.259 242 R HN 0.135 nan 8.270 nan 0.000 0.575 243 E N 0.343 120.537 120.200 -0.009 0.000 2.028 243 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 243 E C -0.264 176.310 176.600 -0.043 0.000 0.988 243 E CA 0.920 57.306 56.400 -0.024 0.000 0.799 243 E CB 0.143 29.832 29.700 -0.019 0.000 0.755 243 E HN 0.298 nan 8.360 nan 0.000 0.447 244 N N 0.379 119.060 118.700 -0.031 0.000 2.487 244 N HA 0.140 4.880 4.740 -0.000 0.000 0.292 244 N C -0.798 174.700 175.510 -0.020 0.000 1.108 244 N CA -0.229 52.799 53.050 -0.037 0.000 0.956 244 N CB 1.995 40.472 38.487 -0.018 0.000 1.176 244 N HN -0.167 nan 8.380 nan 0.000 0.484 245 V N 2.561 122.459 119.914 -0.026 0.000 2.488 245 V HA 0.205 4.325 4.120 -0.000 0.000 0.277 245 V C 0.573 176.683 176.094 0.026 0.000 1.046 245 V CA -0.441 61.857 62.300 -0.004 0.000 0.986 245 V CB 0.226 32.046 31.823 -0.005 0.000 0.989 245 V HN 0.370 nan 8.190 nan 0.000 0.475 246 L N 5.615 126.861 121.223 0.037 0.000 2.289 246 L HA 0.593 4.933 4.340 -0.000 0.000 0.285 246 L C -0.453 176.463 176.870 0.076 0.000 1.049 246 L CA -0.407 54.480 54.840 0.078 0.000 0.804 246 L CB 1.649 43.778 42.059 0.116 0.000 1.195 246 L HN 0.398 nan 8.230 nan 0.000 0.428 247 V N 2.498 122.485 119.914 0.123 0.000 2.483 247 V HA 0.415 4.535 4.120 -0.000 0.000 0.297 247 V C -0.402 175.809 176.094 0.196 0.000 1.027 247 V CA -0.667 61.701 62.300 0.114 0.000 0.855 247 V CB 1.731 33.601 31.823 0.078 0.000 0.995 247 V HN 0.741 nan 8.190 nan 0.000 0.424 248 E N 2.554 122.868 120.200 0.190 0.000 2.222 248 E HA 0.656 5.006 4.350 -0.000 0.000 0.267 248 E C -0.433 176.245 176.600 0.130 0.000 0.884 248 E CA -0.452 56.064 56.400 0.193 0.000 0.764 248 E CB 2.201 32.021 29.700 0.199 0.000 1.169 248 E HN 0.864 nan 8.360 nan 0.000 0.413 249 T N 0.719 115.342 114.554 0.115 0.000 2.936 249 T HA 0.209 4.558 4.350 -0.000 0.000 0.282 249 T C 0.952 175.627 174.700 -0.040 0.000 1.003 249 T CA -0.783 61.342 62.100 0.041 0.000 1.005 249 T CB 1.025 69.929 68.868 0.060 0.000 1.097 249 T HN 0.416 nan 8.240 nan 0.000 0.532 250 L N 1.468 122.643 121.223 -0.079 0.000 2.201 250 L HA 0.066 4.406 4.340 -0.000 0.000 0.212 250 L C 1.938 178.587 176.870 -0.368 0.000 1.105 250 L CA 1.925 56.671 54.840 -0.158 0.000 0.775 250 L CB -1.047 40.965 42.059 -0.079 0.000 0.913 250 L HN 0.924 nan 8.230 nan 0.000 0.440 251 N N -2.470 116.064 118.700 -0.277 0.000 2.398 251 N HA -0.068 4.672 4.740 -0.000 0.000 0.188 251 N C 0.316 175.658 175.510 -0.280 0.000 1.122 251 N CA 0.871 53.728 53.050 -0.321 0.000 0.866 251 N CB -0.225 38.209 38.487 -0.088 0.000 0.970 251 N HN 0.566 nan 8.380 nan 0.000 0.462 252 H N -3.432 115.650 119.070 0.021 0.000 3.615 252 H HA -0.114 4.442 4.556 -0.000 0.000 0.163 252 H C -0.926 174.407 175.328 0.008 0.000 0.853 252 H CA 0.472 56.522 56.048 0.004 0.000 1.227 252 H CB -1.657 28.096 29.762 -0.015 0.000 0.912 252 H HN 0.332 nan 8.280 nan 0.000 0.442 253 E N 2.207 122.473 120.200 0.110 0.000 2.415 253 E HA 0.192 4.542 4.350 -0.000 0.000 0.262 253 E C 0.179 176.808 176.600 0.048 0.000 1.038 253 E CA 0.187 56.616 56.400 0.049 0.000 0.921 253 E CB 0.554 30.315 29.700 0.102 0.000 0.950 253 E HN 0.107 nan 8.360 nan 0.000 0.438 254 M N 2.691 122.224 119.600 -0.111 0.000 2.364 254 M HA 0.348 4.828 4.480 -0.000 0.000 0.334 254 M C -1.165 174.981 176.300 -0.255 0.000 1.107 254 M CA -0.537 54.734 55.300 -0.049 0.000 0.988 254 M CB 0.924 33.508 32.600 -0.027 0.000 1.673 254 M HN 0.451 nan 8.290 nan 0.000 0.441 255 Y N 0.192 120.511 120.300 0.031 0.000 2.462 255 Y HA 0.483 5.033 4.550 -0.000 0.000 0.346 255 Y C -0.053 175.861 175.900 0.024 0.000 0.976 255 Y CA -0.706 57.408 58.100 0.024 0.000 1.044 255 Y CB 1.898 40.370 38.460 0.021 0.000 1.230 255 Y HN 0.575 nan 8.280 nan 0.000 0.455 256 E N 1.477 121.765 120.200 0.146 0.000 2.222 256 E HA 0.850 5.200 4.350 -0.000 0.000 0.267 256 E C -1.462 175.185 176.600 0.078 0.000 0.884 256 E CA -0.866 55.584 56.400 0.083 0.000 0.764 256 E CB 1.900 31.624 29.700 0.040 0.000 1.169 256 E HN 0.735 nan 8.360 nan 0.000 0.413 257 A N 2.865 125.716 122.820 0.051 0.000 2.594 257 A HA 0.312 4.632 4.320 -0.000 0.000 0.295 257 A C 0.073 177.642 177.584 -0.024 0.000 1.071 257 A CA -0.638 51.423 52.037 0.039 0.000 0.685 257 A CB 1.415 20.457 19.000 0.071 0.000 1.285 257 A HN 0.650 nan 8.150 nan 0.000 0.405 258 K N -0.448 119.921 120.400 -0.051 0.000 2.147 258 K HA -0.021 4.299 4.320 -0.000 0.000 0.205 258 K C -0.572 175.716 176.600 -0.520 0.000 1.049 258 K CA 1.719 57.851 56.287 -0.259 0.000 0.936 258 K CB -0.139 32.254 32.500 -0.178 0.000 0.722 258 K HN 0.626 nan 8.250 nan 0.000 0.446 259 Y N -1.698 118.625 120.300 0.039 0.000 2.625 259 Y HA 0.388 4.938 4.550 -0.000 0.000 0.338 259 Y C -0.762 175.165 175.900 0.046 0.000 1.123 259 Y CA -1.278 56.858 58.100 0.059 0.000 1.046 259 Y CB 2.029 40.506 38.460 0.029 0.000 1.299 259 Y HN -0.443 nan 8.280 nan 0.000 0.464 260 V N 3.164 123.228 119.914 0.250 0.000 2.760 260 V HA 0.438 4.558 4.120 -0.000 0.000 0.309 260 V C -0.742 175.404 176.094 0.086 0.000 1.077 260 V CA -0.835 61.536 62.300 0.118 0.000 0.910 260 V CB 2.120 33.980 31.823 0.062 0.000 1.008 260 V HN 0.534 nan 8.190 nan 0.000 0.424 261 I N 3.209 123.801 120.570 0.037 0.000 2.321 261 I HA 0.356 4.525 4.170 -0.000 0.000 0.291 261 I C 0.290 176.405 176.117 -0.003 0.000 0.998 261 I CA -0.068 61.234 61.300 0.004 0.000 1.227 261 I CB 1.830 39.836 38.000 0.011 0.000 1.368 261 I HN 0.631 nan 8.210 nan 0.000 0.466 262 S N 5.441 121.117 115.700 -0.040 0.000 2.422 262 S HA 0.589 5.059 4.470 -0.000 0.000 0.298 262 S C 0.265 174.962 174.600 0.163 0.000 1.118 262 S CA -0.402 57.849 58.200 0.086 0.000 1.083 262 S CB 0.950 64.262 63.200 0.187 0.000 0.971 262 S HN 0.727 nan 8.310 nan 0.000 0.478 263 A N 5.660 128.563 122.820 0.138 0.000 2.749 263 A HA 0.456 4.776 4.320 -0.000 0.000 0.299 263 A C 0.264 177.934 177.584 0.143 0.000 1.105 263 A CA -0.672 51.450 52.037 0.141 0.000 0.987 263 A CB -0.517 18.541 19.000 0.095 0.000 1.180 263 A HN 0.930 nan 8.150 nan 0.000 0.528 264 I N -3.702 116.969 120.570 0.168 0.000 2.822 264 I HA 0.702 4.871 4.170 -0.000 0.000 0.312 264 I C -2.857 173.355 176.117 0.158 0.000 1.011 264 I CA -3.068 58.326 61.300 0.156 0.000 1.105 264 I CB 1.241 39.337 38.000 0.159 0.000 1.291 264 I HN -0.148 nan 8.210 nan 0.000 0.474 265 P HA 0.174 nan 4.420 nan 0.000 0.265 265 P C -2.199 175.150 177.300 0.081 0.000 1.193 265 P CA -0.753 62.414 63.100 0.111 0.000 0.765 265 P CB 0.037 31.792 31.700 0.091 0.000 0.823 266 P HA -0.270 nan 4.420 nan 0.000 0.216 266 P C 1.629 178.903 177.300 -0.044 0.000 1.167 266 P CA 2.075 65.168 63.100 -0.011 0.000 0.914 266 P CB -0.399 31.267 31.700 -0.057 0.000 0.793 267 T N -1.502 113.004 114.554 -0.081 0.000 2.946 267 T HA -0.087 4.263 4.350 -0.000 0.000 0.271 267 T C 1.431 176.110 174.700 -0.033 0.000 1.104 267 T CA 0.707 62.748 62.100 -0.098 0.000 1.114 267 T CB -0.808 67.974 68.868 -0.144 0.000 0.867 267 T HN -0.032 nan 8.240 nan 0.000 0.513 268 L N 0.137 121.372 121.223 0.019 0.000 2.599 268 L HA 0.212 4.552 4.340 -0.000 0.000 0.230 268 L C 2.625 179.559 176.870 0.107 0.000 1.141 268 L CA 0.482 55.357 54.840 0.059 0.000 0.877 268 L CB -0.452 41.662 42.059 0.092 0.000 1.009 268 L HN 0.326 nan 8.230 nan 0.000 0.447 269 G N -0.386 108.487 108.800 0.120 0.000 2.509 269 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.218 269 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.218 269 G C 1.583 176.616 174.900 0.222 0.000 1.124 269 G CA 0.034 45.266 45.100 0.220 0.000 0.776 269 G HN 0.132 nan 8.290 nan 0.000 0.547 270 M N 0.343 120.000 119.600 0.096 0.000 2.346 270 M HA 0.003 4.483 4.480 -0.000 0.000 0.263 270 M C 2.035 178.360 176.300 0.041 0.000 1.064 270 M CA 0.989 56.316 55.300 0.045 0.000 1.083 270 M CB -0.406 32.184 32.600 -0.018 0.000 1.399 270 M HN 0.158 nan 8.290 nan 0.000 0.435 271 K N 0.033 120.479 120.400 0.077 0.000 2.525 271 K HA 0.177 4.497 4.320 -0.000 0.000 0.192 271 K C 0.358 177.032 176.600 0.124 0.000 1.029 271 K CA 0.400 56.742 56.287 0.091 0.000 1.029 271 K CB 0.259 32.827 32.500 0.113 0.000 0.814 271 K HN 0.330 nan 8.250 nan 0.000 0.503 272 I N 1.052 121.672 120.570 0.083 0.000 2.433 272 I HA 0.130 4.300 4.170 -0.000 0.000 0.292 272 I C 0.050 176.078 176.117 -0.148 0.000 1.001 272 I CA -0.716 60.551 61.300 -0.055 0.000 1.119 272 I CB 1.530 39.365 38.000 -0.276 0.000 1.289 272 I HN 0.025 nan 8.210 nan 0.000 0.438 273 H N 6.122 125.087 119.070 -0.175 0.000 2.620 273 H HA 0.320 4.876 4.556 -0.000 0.000 0.313 273 H C -1.080 174.062 175.328 -0.309 0.000 1.075 273 H CA -0.164 55.856 56.048 -0.046 0.000 1.397 273 H CB 1.062 30.915 29.762 0.151 0.000 1.446 273 H HN 0.302 nan 8.280 nan 0.000 0.493 274 F N 1.945 121.919 119.950 0.041 0.000 2.450 274 F HA 0.184 4.711 4.527 -0.000 0.000 0.332 274 F C 0.579 176.337 175.800 -0.069 0.000 1.093 274 F CA -0.698 57.257 58.000 -0.076 0.000 1.003 274 F CB 1.381 40.358 39.000 -0.039 0.000 1.151 274 F HN 0.490 nan 8.300 nan 0.000 0.474 275 N N 3.798 122.508 118.700 0.016 0.000 2.500 275 N HA 0.389 5.129 4.740 -0.000 0.000 0.291 275 N C -3.131 172.399 175.510 0.033 0.000 1.092 275 N CA -2.188 50.886 53.050 0.040 0.000 0.890 275 N CB 2.230 40.746 38.487 0.049 0.000 1.466 275 N HN 0.064 nan 8.380 nan 0.000 0.507 276 P HA 0.298 nan 4.420 nan 0.000 0.272 276 P C -2.583 174.770 177.300 0.088 0.000 1.240 276 P CA -0.891 62.249 63.100 0.067 0.000 0.791 276 P CB -0.382 31.344 31.700 0.043 0.000 0.978 277 P HA -0.004 nan 4.420 nan 0.000 0.267 277 P C 0.059 177.363 177.300 0.006 0.000 1.195 277 P CA 0.599 63.740 63.100 0.068 0.000 0.773 277 P CB 0.145 31.871 31.700 0.043 0.000 0.837 278 L N 4.034 125.216 121.223 -0.069 0.000 2.467 278 L HA 0.188 4.528 4.340 -0.000 0.000 0.270 278 L C -1.642 175.168 176.870 -0.100 0.000 1.205 278 L CA -1.719 53.017 54.840 -0.173 0.000 0.828 278 L CB -0.618 41.241 42.059 -0.333 0.000 1.101 278 L HN 0.308 nan 8.230 nan 0.000 0.479 279 P HA -0.100 nan 4.420 nan 0.000 0.266 279 P C 0.681 177.944 177.300 -0.063 0.000 1.193 279 P CA 0.032 63.094 63.100 -0.063 0.000 0.770 279 P CB 0.429 32.091 31.700 -0.062 0.000 0.836 280 M N 2.429 122.004 119.600 -0.041 0.000 2.088 280 M HA -0.245 4.234 4.480 -0.000 0.000 0.256 280 M C 1.285 177.580 176.300 -0.008 0.000 1.071 280 M CA 2.342 57.627 55.300 -0.026 0.000 1.097 280 M CB -0.471 32.118 32.600 -0.018 0.000 1.315 280 M HN 0.182 nan 8.290 nan 0.000 0.406 281 M N 0.013 119.606 119.600 -0.012 0.000 2.073 281 M HA -0.235 4.245 4.480 -0.000 0.000 0.258 281 M C 2.324 178.651 176.300 0.044 0.000 1.070 281 M CA 2.258 57.581 55.300 0.038 0.000 1.103 281 M CB -1.638 30.936 32.600 -0.043 0.000 1.321 281 M HN 0.427 nan 8.290 nan 0.000 0.405 282 R N 0.283 120.744 120.500 -0.064 0.000 2.066 282 R HA -0.174 4.166 4.340 -0.000 0.000 0.232 282 R C 2.027 178.233 176.300 -0.157 0.000 1.131 282 R CA 2.004 58.018 56.100 -0.144 0.000 0.955 282 R CB -0.432 29.738 30.300 -0.216 0.000 0.851 282 R HN 0.400 nan 8.270 nan 0.000 0.432 283 N N 0.111 118.728 118.700 -0.138 0.000 2.096 283 N HA -0.256 4.484 4.740 -0.000 0.000 0.195 283 N C 1.591 177.025 175.510 -0.126 0.000 1.017 283 N CA 2.153 55.128 53.050 -0.125 0.000 0.870 283 N CB -0.012 38.423 38.487 -0.086 0.000 1.024 283 N HN 0.430 nan 8.380 nan 0.000 0.434 284 Q N -1.380 118.354 119.800 -0.110 0.000 2.250 284 Q HA 0.005 4.345 4.340 -0.000 0.000 0.200 284 Q C 1.950 177.714 176.000 -0.393 0.000 0.941 284 Q CA 0.449 56.144 55.803 -0.181 0.000 0.872 284 Q CB -0.053 28.642 28.738 -0.071 0.000 0.965 284 Q HN 0.483 nan 8.270 nan 0.000 0.480 285 M N 1.561 120.944 119.600 -0.361 0.000 2.080 285 M HA -0.173 4.307 4.480 -0.000 0.000 0.260 285 M C 1.990 178.052 176.300 -0.397 0.000 1.068 285 M CA 1.694 56.709 55.300 -0.474 0.000 1.109 285 M CB -0.477 32.028 32.600 -0.159 0.000 1.342 285 M HN 0.312 nan 8.290 nan 0.000 0.405 286 I N -1.224 119.174 120.570 -0.287 0.000 3.241 286 I HA -0.077 4.093 4.170 -0.000 0.000 0.280 286 I C 1.375 177.349 176.117 -0.238 0.000 1.320 286 I CA 1.362 62.517 61.300 -0.242 0.000 1.413 286 I CB -0.866 37.030 38.000 -0.174 0.000 1.060 286 I HN 0.324 nan 8.210 nan 0.000 0.500 287 T N -2.789 111.599 114.554 -0.275 0.000 3.023 287 T HA 0.288 4.638 4.350 -0.000 0.000 0.253 287 T C 1.494 176.010 174.700 -0.308 0.000 1.038 287 T CA -0.220 61.731 62.100 -0.248 0.000 0.962 287 T CB -0.060 68.687 68.868 -0.200 0.000 1.018 287 T HN 0.401 nan 8.240 nan 0.000 0.521 288 R N 1.211 121.466 120.500 -0.409 0.000 2.468 288 R HA 0.329 4.669 4.340 -0.000 0.000 0.280 288 R C -0.001 175.960 176.300 -0.564 0.000 0.963 288 R CA -0.014 55.813 56.100 -0.454 0.000 1.083 288 R CB 1.064 31.037 30.300 -0.545 0.000 1.200 288 R HN 0.436 nan 8.270 nan 0.000 0.541 289 V N -0.980 118.590 119.914 -0.573 0.000 2.384 289 V HA 0.449 4.569 4.120 -0.000 0.000 0.257 289 V C -2.654 173.078 176.094 -0.603 0.000 0.969 289 V CA -2.383 59.464 62.300 -0.756 0.000 0.910 289 V CB 0.565 31.909 31.823 -0.798 0.000 1.150 289 V HN -0.105 nan 8.190 nan 0.000 0.481 290 P HA 0.479 nan 4.420 nan 0.000 0.274 290 P C -0.554 176.502 177.300 -0.407 0.000 1.237 290 P CA -0.280 62.520 63.100 -0.500 0.000 0.793 290 P CB 1.905 33.288 31.700 -0.529 0.000 0.977 291 L N 0.550 121.689 121.223 -0.140 0.000 2.352 291 L HA 0.583 4.923 4.340 -0.000 0.000 0.269 291 L C 1.490 178.433 176.870 0.122 0.000 1.034 291 L CA -0.248 54.597 54.840 0.008 0.000 0.806 291 L CB 0.636 42.706 42.059 0.019 0.000 1.244 291 L HN 0.458 nan 8.230 nan 0.000 0.447 292 G N -0.027 108.841 108.800 0.112 0.000 2.653 292 G HA2 0.433 4.393 3.960 -0.000 0.000 0.265 292 G HA3 0.433 4.393 3.960 -0.000 0.000 0.265 292 G C -0.815 174.065 174.900 -0.033 0.000 1.237 292 G CA -0.365 44.738 45.100 0.006 0.000 0.946 292 G HN 0.506 nan 8.290 nan 0.000 0.522 293 S N -1.410 114.240 115.700 -0.084 0.000 2.561 293 S HA 0.605 5.075 4.470 -0.000 0.000 0.303 293 S C -0.978 173.588 174.600 -0.056 0.000 1.110 293 S CA -0.549 57.634 58.200 -0.028 0.000 1.034 293 S CB 1.742 64.938 63.200 -0.006 0.000 1.010 293 S HN 0.828 nan 8.310 nan 0.000 0.482 294 V N 4.420 124.354 119.914 0.033 0.000 3.048 294 V HA 0.594 4.714 4.120 -0.000 0.000 0.303 294 V C -1.954 174.281 176.094 0.234 0.000 1.214 294 V CA -0.809 61.544 62.300 0.088 0.000 0.984 294 V CB 1.848 33.672 31.823 0.001 0.000 1.054 294 V HN 0.900 nan 8.190 nan 0.000 0.430 295 I N 4.953 125.678 120.570 0.258 0.000 2.389 295 I HA 0.514 4.684 4.170 -0.000 0.000 0.288 295 I C -0.244 176.094 176.117 0.369 0.000 0.999 295 I CA -0.674 60.796 61.300 0.283 0.000 1.129 295 I CB 1.766 39.876 38.000 0.183 0.000 1.288 295 I HN 0.502 nan 8.210 nan 0.000 0.444 296 K N 5.552 126.196 120.400 0.407 0.000 2.227 296 K HA 0.582 4.902 4.320 -0.000 0.000 0.280 296 K C -1.419 175.277 176.600 0.160 0.000 1.041 296 K CA -0.329 56.169 56.287 0.352 0.000 0.905 296 K CB 1.040 33.808 32.500 0.448 0.000 1.068 296 K HN 0.684 nan 8.250 nan 0.000 0.470 297 C N 5.285 124.636 119.300 0.085 0.000 2.482 297 C HA 0.574 5.034 4.460 -0.000 0.000 0.317 297 C C -0.781 174.218 174.990 0.015 0.000 1.197 297 C CA -1.119 57.934 59.018 0.057 0.000 1.432 297 C CB 0.034 27.906 27.740 0.220 0.000 2.062 297 C HN 0.714 nan 8.230 nan 0.000 0.471 298 I N 2.831 123.353 120.570 -0.080 0.000 2.466 298 I HA 0.523 4.693 4.170 -0.000 0.000 0.289 298 I C -0.389 175.656 176.117 -0.119 0.000 1.026 298 I CA -0.251 60.954 61.300 -0.159 0.000 1.078 298 I CB 1.628 39.485 38.000 -0.239 0.000 1.249 298 I HN 0.343 nan 8.210 nan 0.000 0.429 299 V N 6.609 126.429 119.914 -0.155 0.000 2.417 299 V HA 0.401 4.521 4.120 -0.000 0.000 0.291 299 V C -0.814 174.982 176.094 -0.497 0.000 1.024 299 V CA -0.734 61.487 62.300 -0.131 0.000 0.861 299 V CB 1.210 33.027 31.823 -0.009 0.000 0.985 299 V HN 0.423 nan 8.190 nan 0.000 0.436 300 Y N 4.217 124.421 120.300 -0.160 0.000 2.323 300 Y HA 0.613 5.163 4.550 -0.000 0.000 0.331 300 Y C -0.251 175.527 175.900 -0.204 0.000 1.092 300 Y CA -0.201 57.866 58.100 -0.054 0.000 1.150 300 Y CB 1.244 39.783 38.460 0.133 0.000 1.200 300 Y HN 0.526 nan 8.280 nan 0.000 0.472 301 Y N 0.549 121.090 120.300 0.401 0.000 2.545 301 Y HA 0.253 4.803 4.550 -0.000 0.000 0.348 301 Y C 1.142 177.182 175.900 0.234 0.000 1.002 301 Y CA -1.352 56.957 58.100 0.347 0.000 1.039 301 Y CB 2.019 40.779 38.460 0.499 0.000 1.271 301 Y HN 0.530 nan 8.280 nan 0.000 0.467 302 K N 0.547 121.159 120.400 0.355 0.000 2.127 302 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 302 K C -0.284 176.383 176.600 0.112 0.000 1.047 302 K CA 1.824 58.214 56.287 0.172 0.000 0.927 302 K CB 0.189 32.759 32.500 0.118 0.000 0.716 302 K HN 0.678 nan 8.250 nan 0.000 0.450 303 E N -1.459 118.822 120.200 0.134 0.000 2.392 303 E HA 0.168 4.518 4.350 -0.000 0.000 0.279 303 E C -2.731 173.741 176.600 -0.214 0.000 0.964 303 E CA -2.022 54.366 56.400 -0.020 0.000 0.777 303 E CB 2.292 31.974 29.700 -0.030 0.000 1.249 303 E HN -0.109 nan 8.360 nan 0.000 0.449 304 P HA 0.021 nan 4.420 nan 0.000 0.235 304 P C 0.550 176.981 177.300 -1.449 0.000 1.765 304 P CA 0.107 62.373 63.100 -1.390 0.000 1.034 304 P CB -0.998 30.189 31.700 -0.855 0.000 1.984 305 F N 0.278 119.657 119.950 -0.951 0.000 2.202 305 F HA -0.169 4.358 4.527 -0.000 0.000 0.301 305 F C 1.902 177.524 175.800 -0.297 0.000 1.082 305 F CA 0.175 57.907 58.000 -0.446 0.000 1.313 305 F CB -1.989 36.876 39.000 -0.225 0.000 1.024 305 F HN 0.133 nan 8.300 nan 0.000 0.495 306 W N 1.595 122.523 121.300 -0.619 0.000 2.321 306 W HA -0.119 4.540 4.660 -0.000 0.000 0.306 306 W C 2.145 178.584 176.519 -0.133 0.000 1.217 306 W CA 1.369 58.542 57.345 -0.287 0.000 1.257 306 W CB -1.239 28.020 29.460 -0.334 0.000 1.145 306 W HN -0.103 nan 8.180 nan 0.000 0.509 307 R N 1.087 121.372 120.500 -0.358 0.000 2.096 307 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 307 R C 2.084 178.303 176.300 -0.135 0.000 1.127 307 R CA 1.792 57.789 56.100 -0.171 0.000 0.968 307 R CB -0.637 29.522 30.300 -0.235 0.000 0.861 307 R HN 0.275 nan 8.270 nan 0.000 0.440 308 K N 1.012 121.320 120.400 -0.153 0.000 2.152 308 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 308 K C 1.406 177.934 176.600 -0.121 0.000 1.048 308 K CA 1.229 57.451 56.287 -0.109 0.000 0.933 308 K CB 0.085 32.536 32.500 -0.081 0.000 0.721 308 K HN 0.076 nan 8.250 nan 0.000 0.447 309 K N 0.591 120.891 120.400 -0.166 0.000 2.504 309 K HA -0.039 4.281 4.320 -0.000 0.000 0.199 309 K C -0.416 175.887 176.600 -0.495 0.000 1.028 309 K CA 0.175 56.264 56.287 -0.330 0.000 1.164 309 K CB 0.313 32.557 32.500 -0.426 0.000 0.877 309 K HN 0.061 nan 8.250 nan 0.000 0.508 310 D N 0.165 120.417 120.400 -0.246 0.000 2.772 310 D HA -0.232 4.408 4.640 -0.000 0.000 0.233 310 D C -1.343 174.948 176.300 -0.015 0.000 1.143 310 D CA 0.962 54.885 54.000 -0.129 0.000 0.700 310 D CB -1.302 39.441 40.800 -0.094 0.000 1.076 310 D HN 0.370 nan 8.370 nan 0.000 0.430 311 Y N -0.800 119.532 120.300 0.052 0.000 2.352 311 Y HA 0.303 4.853 4.550 -0.000 0.000 0.339 311 Y C 2.007 177.970 175.900 0.106 0.000 0.992 311 Y CA -0.988 57.142 58.100 0.049 0.000 1.100 311 Y CB 1.279 39.777 38.460 0.064 0.000 1.192 311 Y HN 0.262 nan 8.280 nan 0.000 0.458 312 C N -0.657 118.758 119.300 0.191 0.000 2.468 312 C HA 0.422 4.882 4.460 -0.000 0.000 0.277 312 C C 1.690 176.748 174.990 0.114 0.000 1.400 312 C CA 0.794 59.901 59.018 0.148 0.000 1.770 312 C CB -0.915 26.844 27.740 0.031 0.000 1.905 312 C HN 1.201 nan 8.230 nan 0.000 0.519 313 G N -0.507 108.208 108.800 -0.142 0.000 2.336 313 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.194 313 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.194 313 G C 0.068 174.658 174.900 -0.517 0.000 0.999 313 G CA 0.163 44.900 45.100 -0.606 0.000 0.669 313 G HN 0.537 nan 8.290 nan 0.000 0.482 314 T N 2.570 116.910 114.554 -0.356 0.000 2.834 314 T HA 0.598 4.948 4.350 -0.000 0.000 0.298 314 T C 0.286 174.792 174.700 -0.323 0.000 0.966 314 T CA 0.690 62.564 62.100 -0.377 0.000 1.141 314 T CB 0.689 69.382 68.868 -0.291 0.000 0.905 314 T HN 0.290 nan 8.240 nan 0.000 0.535 315 M N 4.015 123.419 119.600 -0.328 0.000 2.327 315 M HA 0.492 4.972 4.480 -0.000 0.000 0.298 315 M C -0.916 175.391 176.300 0.013 0.000 1.065 315 M CA -0.590 54.629 55.300 -0.136 0.000 0.916 315 M CB 2.238 34.748 32.600 -0.149 0.000 1.630 315 M HN 0.399 nan 8.290 nan 0.000 0.442 316 I N 4.495 125.213 120.570 0.246 0.000 2.354 316 I HA 0.424 4.594 4.170 -0.000 0.000 0.286 316 I C -0.886 175.486 176.117 0.424 0.000 1.007 316 I CA -0.273 61.273 61.300 0.411 0.000 1.167 316 I CB 0.964 39.247 38.000 0.472 0.000 1.320 316 I HN 0.599 nan 8.210 nan 0.000 0.458 317 I N 5.579 126.354 120.570 0.342 0.000 2.390 317 I HA 0.251 4.421 4.170 -0.000 0.000 0.283 317 I C -0.015 176.265 176.117 0.272 0.000 1.016 317 I CA -0.499 60.981 61.300 0.300 0.000 1.151 317 I CB 0.780 38.909 38.000 0.214 0.000 1.293 317 I HN 0.460 nan 8.210 nan 0.000 0.458 318 D N 4.846 125.401 120.400 0.259 0.000 2.368 318 D HA 0.458 5.098 4.640 -0.000 0.000 0.240 318 D C 0.454 176.850 176.300 0.160 0.000 1.169 318 D CA 0.938 55.058 54.000 0.200 0.000 0.906 318 D CB 1.586 42.482 40.800 0.160 0.000 1.187 318 D HN 0.806 nan 8.370 nan 0.000 0.435 319 G N 1.197 110.075 108.800 0.130 0.000 2.617 319 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.686 319 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.686 319 G C 0.443 175.408 174.900 0.109 0.000 1.214 319 G CA 0.011 45.176 45.100 0.108 0.000 0.796 319 G HN 0.447 nan 8.290 nan 0.000 0.654 320 E N 0.175 120.434 120.200 0.098 0.000 2.158 320 E HA 0.031 4.381 4.350 -0.000 0.000 0.191 320 E C 2.083 178.740 176.600 0.096 0.000 0.982 320 E CA 2.238 58.706 56.400 0.113 0.000 0.823 320 E CB 0.014 29.777 29.700 0.106 0.000 0.766 320 E HN 0.624 nan 8.360 nan 0.000 0.468 321 E N 0.635 120.883 120.200 0.079 0.000 2.208 321 E HA 0.111 4.461 4.350 -0.000 0.000 0.193 321 E C 0.405 177.036 176.600 0.051 0.000 0.988 321 E CA 0.849 57.286 56.400 0.061 0.000 0.828 321 E CB -0.345 29.389 29.700 0.055 0.000 0.763 321 E HN 0.293 nan 8.360 nan 0.000 0.478 322 A N 2.784 125.644 122.820 0.066 0.000 2.491 322 A HA 0.164 4.483 4.320 -0.000 0.000 0.261 322 A C -1.366 176.239 177.584 0.036 0.000 1.101 322 A CA -1.079 50.989 52.037 0.051 0.000 0.772 322 A CB 0.128 19.180 19.000 0.088 0.000 1.043 322 A HN 0.007 nan 8.150 nan 0.000 0.501 323 P HA -0.010 nan 4.420 nan 0.000 0.226 323 P C 0.051 177.372 177.300 0.034 0.000 1.153 323 P CA 0.902 64.001 63.100 -0.001 0.000 0.777 323 P CB 0.142 31.823 31.700 -0.031 0.000 0.794 324 V N -0.200 119.750 119.914 0.060 0.000 2.638 324 V HA 0.482 4.602 4.120 -0.000 0.000 0.306 324 V C 0.942 177.141 176.094 0.175 0.000 1.052 324 V CA -0.250 62.129 62.300 0.133 0.000 0.885 324 V CB 1.717 33.626 31.823 0.143 0.000 0.999 324 V HN -0.089 nan 8.190 nan 0.000 0.424 325 A N 4.188 127.147 122.820 0.231 0.000 2.115 325 A HA 0.308 4.628 4.320 -0.000 0.000 0.211 325 A C 0.162 177.968 177.584 0.370 0.000 1.169 325 A CA 0.716 52.914 52.037 0.269 0.000 0.787 325 A CB 0.199 19.349 19.000 0.250 0.000 0.858 325 A HN 0.771 nan 8.150 nan 0.000 0.474 326 Y N 0.251 120.676 120.300 0.208 0.000 2.433 326 Y HA 0.484 5.034 4.550 -0.000 0.000 0.337 326 Y C -0.467 175.500 175.900 0.112 0.000 1.026 326 Y CA -0.548 57.664 58.100 0.186 0.000 1.037 326 Y CB 1.710 40.327 38.460 0.262 0.000 1.245 326 Y HN 0.109 nan 8.280 nan 0.000 0.443 327 T N 4.475 118.761 114.554 -0.447 0.000 2.900 327 T HA 0.824 5.174 4.350 -0.000 0.000 0.295 327 T C -1.352 172.945 174.700 -0.672 0.000 1.044 327 T CA -0.806 61.017 62.100 -0.461 0.000 0.995 327 T CB 1.683 70.295 68.868 -0.427 0.000 1.072 327 T HN 0.599 nan 8.240 nan 0.000 0.473 328 L N 1.225 122.162 121.223 -0.476 0.000 2.333 328 L HA 0.550 4.890 4.340 -0.000 0.000 0.263 328 L C -0.517 176.174 176.870 -0.299 0.000 1.014 328 L CA -1.252 53.366 54.840 -0.370 0.000 0.820 328 L CB 2.111 44.025 42.059 -0.243 0.000 1.352 328 L HN 0.735 nan 8.230 nan 0.000 0.421 329 D N 0.537 120.806 120.400 -0.219 0.000 2.343 329 D HA 0.018 4.658 4.640 -0.000 0.000 0.255 329 D C -0.256 176.068 176.300 0.039 0.000 1.187 329 D CA 0.326 54.257 54.000 -0.115 0.000 0.875 329 D CB 1.291 42.124 40.800 0.056 0.000 1.136 329 D HN 0.434 nan 8.370 nan 0.000 0.469 330 D N 1.885 122.311 120.400 0.043 0.000 2.402 330 D HA 0.070 4.710 4.640 -0.000 0.000 0.216 330 D C -0.351 176.043 176.300 0.157 0.000 1.128 330 D CA -0.066 53.990 54.000 0.093 0.000 0.833 330 D CB 0.326 41.120 40.800 -0.009 0.000 0.971 330 D HN 0.267 nan 8.370 nan 0.000 0.503 331 T N 1.726 116.408 114.554 0.214 0.000 2.902 331 T HA 0.022 4.372 4.350 -0.000 0.000 0.301 331 T C 0.596 175.371 174.700 0.125 0.000 1.012 331 T CA -0.140 62.079 62.100 0.198 0.000 1.151 331 T CB 0.837 69.825 68.868 0.200 0.000 0.946 331 T HN -0.036 nan 8.240 nan 0.000 0.542 332 K N 4.373 124.806 120.400 0.055 0.000 2.397 332 K HA 0.034 4.354 4.320 -0.000 0.000 0.265 332 K C -1.399 175.094 176.600 -0.179 0.000 0.982 332 K CA -1.463 54.756 56.287 -0.114 0.000 0.931 332 K CB 0.068 32.518 32.500 -0.084 0.000 0.943 332 K HN 0.349 nan 8.250 nan 0.000 0.501 333 P HA -0.136 nan 4.420 nan 0.000 0.223 333 P C 0.388 177.620 177.300 -0.113 0.000 1.144 333 P CA 1.321 64.225 63.100 -0.327 0.000 0.783 333 P CB 0.323 31.732 31.700 -0.485 0.000 0.771 334 E N -0.559 119.597 120.200 -0.075 0.000 2.072 334 E HA 0.080 4.430 4.350 -0.000 0.000 0.190 334 E C 1.795 178.388 176.600 -0.012 0.000 0.982 334 E CA 1.649 58.036 56.400 -0.021 0.000 0.803 334 E CB -0.681 29.024 29.700 0.010 0.000 0.755 334 E HN 0.335 nan 8.360 nan 0.000 0.453 335 G N -0.677 108.122 108.800 -0.003 0.000 2.367 335 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.181 335 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.181 335 G C 0.117 175.019 174.900 0.002 0.000 1.000 335 G CA -0.314 44.779 45.100 -0.011 0.000 0.693 335 G HN 0.079 nan 8.290 nan 0.000 0.480 336 N N 0.293 119.017 118.700 0.039 0.000 2.381 336 N HA 0.344 5.084 4.740 -0.000 0.000 0.241 336 N C 0.421 176.045 175.510 0.190 0.000 1.279 336 N CA 0.212 53.304 53.050 0.069 0.000 0.896 336 N CB -0.236 38.409 38.487 0.263 0.000 1.118 336 N HN 0.347 nan 8.380 nan 0.000 0.438 337 Y N -2.242 118.080 120.300 0.038 0.000 2.982 337 Y HA -0.261 4.289 4.550 -0.000 0.000 0.192 337 Y C 0.701 176.723 175.900 0.203 0.000 1.397 337 Y CA 0.231 58.396 58.100 0.108 0.000 0.844 337 Y CB -1.919 36.565 38.460 0.040 0.000 1.290 337 Y HN 0.475 nan 8.280 nan 0.000 0.408 338 A N 0.876 123.869 122.820 0.288 0.000 2.462 338 A HA 0.786 5.106 4.320 -0.000 0.000 0.243 338 A C 0.568 178.407 177.584 0.425 0.000 1.076 338 A CA 0.380 52.602 52.037 0.309 0.000 0.773 338 A CB 0.554 19.657 19.000 0.171 0.000 1.010 338 A HN 1.446 nan 8.150 nan 0.000 0.493 339 A N 1.701 124.761 122.820 0.401 0.000 2.612 339 A HA 0.667 4.987 4.320 -0.000 0.000 0.293 339 A C -1.179 176.399 177.584 -0.011 0.000 1.075 339 A CA -0.476 51.604 52.037 0.072 0.000 0.680 339 A CB 0.993 19.782 19.000 -0.351 0.000 1.279 339 A HN 0.684 nan 8.150 nan 0.000 0.411 340 I N 1.953 122.376 120.570 -0.245 0.000 2.436 340 I HA 0.381 4.551 4.170 -0.000 0.000 0.289 340 I C -0.365 175.557 176.117 -0.324 0.000 1.010 340 I CA -0.345 60.682 61.300 -0.455 0.000 1.098 340 I CB 1.720 39.263 38.000 -0.761 0.000 1.266 340 I HN 0.740 nan 8.210 nan 0.000 0.434 341 M N 5.105 124.530 119.600 -0.291 0.000 2.264 341 M HA 0.657 5.137 4.480 -0.000 0.000 0.352 341 M C -0.329 175.819 176.300 -0.254 0.000 1.173 341 M CA -0.135 55.031 55.300 -0.223 0.000 1.075 341 M CB 1.432 33.939 32.600 -0.156 0.000 1.621 341 M HN 0.747 nan 8.290 nan 0.000 0.457 342 G N 4.021 112.700 108.800 -0.201 0.000 2.718 342 G HA2 0.659 4.619 3.960 -0.000 0.000 0.295 342 G HA3 0.659 4.619 3.960 -0.000 0.000 0.295 342 G C -2.082 172.728 174.900 -0.150 0.000 1.421 342 G CA -0.565 44.454 45.100 -0.135 0.000 0.902 342 G HN 0.631 nan 8.290 nan 0.000 0.501 343 F N 0.469 120.558 119.950 0.232 0.000 2.443 343 F HA 0.523 5.050 4.527 -0.000 0.000 0.335 343 F C 0.575 176.475 175.800 0.166 0.000 1.104 343 F CA -0.770 57.364 58.000 0.223 0.000 1.013 343 F CB 2.243 41.404 39.000 0.268 0.000 1.136 343 F HN 0.053 nan 8.300 nan 0.000 0.470 344 I N 5.378 126.147 120.570 0.330 0.000 2.306 344 I HA 0.253 4.423 4.170 -0.000 0.000 0.288 344 I C -0.688 175.507 176.117 0.130 0.000 1.036 344 I CA -0.299 61.111 61.300 0.183 0.000 1.221 344 I CB 0.604 38.682 38.000 0.129 0.000 1.385 344 I HN 0.377 nan 8.210 nan 0.000 0.472 345 L N 6.099 127.363 121.223 0.069 0.000 2.343 345 L HA 0.697 5.037 4.340 -0.000 0.000 0.275 345 L C 1.126 177.946 176.870 -0.085 0.000 1.056 345 L CA -0.179 54.655 54.840 -0.009 0.000 0.804 345 L CB 1.337 43.394 42.059 -0.003 0.000 1.203 345 L HN 0.834 nan 8.230 nan 0.000 0.440 346 A N 1.864 124.627 122.820 -0.095 0.000 5.395 346 A HA -0.377 3.943 4.320 -0.000 0.000 0.332 346 A C 1.774 179.327 177.584 -0.052 0.000 1.754 346 A CA 1.730 53.714 52.037 -0.087 0.000 0.716 346 A CB -1.679 17.266 19.000 -0.091 0.000 1.411 346 A HN 1.118 nan 8.150 nan 0.000 0.398 347 H N 0.773 119.822 119.070 -0.035 0.000 2.460 347 H HA -0.088 4.468 4.556 -0.000 0.000 0.297 347 H C 1.736 177.073 175.328 0.015 0.000 1.103 347 H CA 1.952 57.998 56.048 -0.003 0.000 1.292 347 H CB -0.307 29.462 29.762 0.013 0.000 1.376 347 H HN 0.719 nan 8.280 nan 0.000 0.531 348 K N 0.609 120.683 120.400 -0.545 0.000 2.116 348 K HA 0.103 4.423 4.320 -0.000 0.000 0.203 348 K C 2.599 179.133 176.600 -0.110 0.000 1.052 348 K CA 0.780 56.854 56.287 -0.354 0.000 0.952 348 K CB 0.031 32.323 32.500 -0.347 0.000 0.729 348 K HN 0.318 nan 8.250 nan 0.000 0.446 349 A N 1.558 124.339 122.820 -0.065 0.000 2.024 349 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 349 A C 1.956 179.550 177.584 0.016 0.000 1.164 349 A CA 1.396 53.436 52.037 0.005 0.000 0.643 349 A CB -0.309 18.706 19.000 0.025 0.000 0.806 349 A HN 0.220 nan 8.150 nan 0.000 0.451 350 R N -0.748 119.761 120.500 0.014 0.000 2.100 350 R HA 0.038 4.378 4.340 -0.000 0.000 0.220 350 R C 2.290 178.610 176.300 0.033 0.000 1.091 350 R CA 1.185 57.304 56.100 0.032 0.000 0.986 350 R CB -0.188 30.141 30.300 0.048 0.000 0.888 350 R HN 0.498 nan 8.270 nan 0.000 0.444 351 K N 1.156 121.574 120.400 0.029 0.000 2.062 351 K HA -0.040 4.279 4.320 -0.000 0.000 0.205 351 K C 1.601 178.215 176.600 0.023 0.000 1.051 351 K CA 1.114 57.422 56.287 0.036 0.000 0.941 351 K CB 0.164 32.693 32.500 0.048 0.000 0.719 351 K HN 0.169 nan 8.250 nan 0.000 0.440 352 L N 0.156 121.388 121.223 0.014 0.000 2.567 352 L HA 0.132 4.471 4.340 -0.000 0.000 0.225 352 L C 2.164 179.050 176.870 0.027 0.000 1.119 352 L CA 0.204 55.054 54.840 0.017 0.000 0.871 352 L CB -0.059 42.007 42.059 0.012 0.000 1.036 352 L HN 0.117 nan 8.230 nan 0.000 0.459 353 A N 0.288 123.126 122.820 0.029 0.000 2.121 353 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 353 A C 2.355 179.955 177.584 0.026 0.000 1.154 353 A CA 0.806 52.862 52.037 0.032 0.000 0.679 353 A CB -0.320 18.699 19.000 0.031 0.000 0.795 353 A HN 0.301 nan 8.150 nan 0.000 0.458 354 R N -0.565 119.949 120.500 0.023 0.000 2.115 354 R HA 0.048 4.388 4.340 -0.000 0.000 0.230 354 R C 0.299 176.610 176.300 0.018 0.000 1.111 354 R CA 0.365 56.477 56.100 0.019 0.000 0.976 354 R CB -0.450 29.861 30.300 0.019 0.000 0.870 354 R HN 0.452 nan 8.270 nan 0.000 0.445 355 L N 0.696 121.930 121.223 0.018 0.000 2.476 355 L HA 0.066 4.406 4.340 -0.000 0.000 0.255 355 L C 0.946 177.829 176.870 0.021 0.000 1.218 355 L CA -0.246 54.603 54.840 0.015 0.000 0.819 355 L CB 0.317 42.383 42.059 0.010 0.000 1.119 355 L HN 0.144 nan 8.230 nan 0.000 0.485 356 T N -3.020 111.545 114.554 0.019 0.000 2.918 356 T HA 0.164 4.514 4.350 -0.000 0.000 0.283 356 T C 0.863 175.587 174.700 0.039 0.000 1.001 356 T CA -0.848 61.268 62.100 0.026 0.000 1.041 356 T CB 1.536 70.416 68.868 0.020 0.000 1.028 356 T HN 0.630 nan 8.240 nan 0.000 0.511 357 K N 0.460 120.898 120.400 0.064 0.000 2.097 357 K HA -0.292 4.028 4.320 -0.000 0.000 0.214 357 K C 1.840 178.478 176.600 0.064 0.000 1.052 357 K CA 2.305 58.664 56.287 0.120 0.000 0.932 357 K CB -0.179 32.400 32.500 0.133 0.000 0.716 357 K HN 0.712 nan 8.250 nan 0.000 0.455 358 E N 0.280 120.490 120.200 0.017 0.000 2.107 358 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 358 E C 1.783 178.338 176.600 -0.075 0.000 0.982 358 E CA 1.286 57.664 56.400 -0.037 0.000 0.809 358 E CB 0.078 29.771 29.700 -0.011 0.000 0.756 358 E HN 0.391 nan 8.360 nan 0.000 0.459 359 E N 0.182 120.357 120.200 -0.041 0.000 2.150 359 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 359 E C 2.063 178.622 176.600 -0.069 0.000 0.985 359 E CA 0.593 56.965 56.400 -0.046 0.000 0.814 359 E CB 0.015 29.703 29.700 -0.020 0.000 0.752 359 E HN 0.107 nan 8.360 nan 0.000 0.466 360 R N 0.488 120.949 120.500 -0.065 0.000 2.066 360 R HA -0.042 4.298 4.340 -0.000 0.000 0.232 360 R C 2.512 178.680 176.300 -0.220 0.000 1.131 360 R CA 0.688 56.740 56.100 -0.081 0.000 0.955 360 R CB -0.332 29.980 30.300 0.019 0.000 0.851 360 R HN 0.205 nan 8.270 nan 0.000 0.432 361 L N 1.330 122.309 121.223 -0.405 0.000 2.043 361 L HA -0.275 4.065 4.340 -0.000 0.000 0.212 361 L C 2.448 179.121 176.870 -0.329 0.000 1.075 361 L CA 1.712 56.164 54.840 -0.646 0.000 0.752 361 L CB -0.271 41.350 42.059 -0.731 0.000 0.891 361 L HN 0.185 nan 8.230 nan 0.000 0.432 362 K N -0.225 120.050 120.400 -0.208 0.000 2.026 362 K HA -0.213 4.106 4.320 -0.000 0.000 0.208 362 K C 2.155 178.677 176.600 -0.130 0.000 1.048 362 K CA 1.401 57.611 56.287 -0.129 0.000 0.929 362 K CB 0.062 32.512 32.500 -0.084 0.000 0.713 362 K HN 0.237 nan 8.250 nan 0.000 0.439 363 K N 0.457 120.774 120.400 -0.138 0.000 2.097 363 K HA -0.080 4.240 4.320 -0.000 0.000 0.205 363 K C 2.107 178.579 176.600 -0.214 0.000 1.050 363 K CA 0.907 57.115 56.287 -0.133 0.000 0.938 363 K CB -0.019 32.422 32.500 -0.099 0.000 0.718 363 K HN 0.239 nan 8.250 nan 0.000 0.442 364 L N 0.242 121.289 121.223 -0.294 0.000 2.109 364 L HA -0.189 4.151 4.340 -0.000 0.000 0.207 364 L C 2.628 179.096 176.870 -0.670 0.000 1.086 364 L CA 0.879 55.387 54.840 -0.554 0.000 0.760 364 L CB -0.579 41.193 42.059 -0.479 0.000 0.910 364 L HN 0.256 nan 8.230 nan 0.000 0.437 365 C N 0.212 119.342 119.300 -0.284 0.000 2.453 365 C HA -0.129 4.331 4.460 -0.000 0.000 0.277 365 C C 2.646 177.621 174.990 -0.025 0.000 1.262 365 C CA 0.569 59.565 59.018 -0.037 0.000 1.718 365 C CB -0.617 27.145 27.740 0.038 0.000 2.031 365 C HN 0.509 nan 8.230 nan 0.000 0.480 366 E N 0.358 120.514 120.200 -0.073 0.000 2.118 366 E HA -0.249 4.101 4.350 -0.000 0.000 0.195 366 E C 1.950 178.519 176.600 -0.051 0.000 0.992 366 E CA 1.124 57.498 56.400 -0.042 0.000 0.804 366 E CB -0.264 29.408 29.700 -0.046 0.000 0.741 366 E HN 0.516 nan 8.360 nan 0.000 0.458 367 L N 0.225 121.370 121.223 -0.131 0.000 1.988 367 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 367 L C 2.026 178.880 176.870 -0.027 0.000 1.071 367 L CA 1.730 56.492 54.840 -0.130 0.000 0.744 367 L CB -0.671 41.257 42.059 -0.219 0.000 0.893 367 L HN 0.197 nan 8.230 nan 0.000 0.433 368 Y N -0.524 119.762 120.300 -0.022 0.000 2.207 368 Y HA -0.302 4.248 4.550 -0.000 0.000 0.287 368 Y C 2.522 178.441 175.900 0.032 0.000 1.156 368 Y CA 0.438 58.532 58.100 -0.009 0.000 1.182 368 Y CB -0.570 37.927 38.460 0.062 0.000 0.979 368 Y HN 0.417 nan 8.280 nan 0.000 0.521 369 A N 0.497 123.435 122.820 0.198 0.000 1.877 369 A HA -0.244 4.076 4.320 -0.000 0.000 0.216 369 A C 2.165 179.799 177.584 0.084 0.000 1.186 369 A CA 1.951 54.067 52.037 0.131 0.000 0.620 369 A CB -0.621 18.426 19.000 0.078 0.000 0.822 369 A HN 0.406 nan 8.150 nan 0.000 0.443 370 K N -0.457 119.965 120.400 0.037 0.000 2.057 370 K HA -0.082 4.238 4.320 -0.000 0.000 0.207 370 K C 1.797 178.382 176.600 -0.026 0.000 1.049 370 K CA 1.613 57.907 56.287 0.012 0.000 0.931 370 K CB -0.213 32.283 32.500 -0.007 0.000 0.714 370 K HN 0.234 nan 8.250 nan 0.000 0.440 371 V N 1.324 121.163 119.914 -0.124 0.000 2.379 371 V HA -0.178 3.942 4.120 -0.000 0.000 0.245 371 V C 2.107 178.161 176.094 -0.067 0.000 1.044 371 V CA 1.375 63.535 62.300 -0.233 0.000 1.036 371 V CB -0.214 31.426 31.823 -0.305 0.000 0.664 371 V HN 0.311 nan 8.190 nan 0.000 0.453 372 L N 0.353 121.595 121.223 0.030 0.000 2.418 372 L HA 0.252 4.592 4.340 -0.000 0.000 0.218 372 L C 1.600 178.637 176.870 0.278 0.000 1.125 372 L CA 0.762 55.697 54.840 0.159 0.000 0.835 372 L CB -0.694 41.526 42.059 0.267 0.000 0.953 372 L HN 0.541 nan 8.230 nan 0.000 0.454 373 G N 1.295 110.199 108.800 0.172 0.000 2.371 373 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.299 373 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.299 373 G C -0.138 174.848 174.900 0.144 0.000 1.014 373 G CA 0.548 45.736 45.100 0.148 0.000 1.097 373 G HN 0.414 nan 8.290 nan 0.000 0.512 374 S N -0.340 115.439 115.700 0.130 0.000 2.720 374 S HA 0.482 4.952 4.470 -0.000 0.000 0.278 374 S C 0.938 175.508 174.600 -0.050 0.000 1.172 374 S CA -0.663 57.566 58.200 0.048 0.000 1.019 374 S CB 1.939 65.196 63.200 0.096 0.000 1.049 374 S HN 0.226 nan 8.310 nan 0.000 0.483 375 L N 1.606 122.784 121.223 -0.075 0.000 2.197 375 L HA -0.223 4.117 4.340 -0.000 0.000 0.215 375 L C 2.324 179.080 176.870 -0.190 0.000 1.095 375 L CA 1.655 56.439 54.840 -0.093 0.000 0.764 375 L CB -0.320 41.692 42.059 -0.078 0.000 0.897 375 L HN 0.801 nan 8.230 nan 0.000 0.436 376 E N -0.500 119.458 120.200 -0.404 0.000 2.209 376 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 376 E C 2.082 178.285 176.600 -0.661 0.000 0.993 376 E CA 1.101 57.093 56.400 -0.679 0.000 0.819 376 E CB -0.094 28.846 29.700 -1.266 0.000 0.745 376 E HN 0.539 nan 8.360 nan 0.000 0.477 377 A N 0.360 122.895 122.820 -0.476 0.000 2.168 377 A HA -0.060 4.260 4.320 -0.000 0.000 0.215 377 A C 1.802 179.526 177.584 0.233 0.000 1.152 377 A CA 0.588 52.608 52.037 -0.027 0.000 0.716 377 A CB -0.237 18.927 19.000 0.273 0.000 0.794 377 A HN 0.177 nan 8.150 nan 0.000 0.465 378 L N -1.010 120.262 121.223 0.082 0.000 2.599 378 L HA 0.091 4.430 4.340 -0.000 0.000 0.230 378 L C 0.430 177.377 176.870 0.128 0.000 1.141 378 L CA 0.409 55.310 54.840 0.101 0.000 0.877 378 L CB -0.083 41.996 42.059 0.033 0.000 1.009 378 L HN 0.311 nan 8.230 nan 0.000 0.447 379 E N 1.051 121.368 120.200 0.195 0.000 3.406 379 E HA 0.197 4.547 4.350 -0.000 0.000 0.210 379 E C -2.286 174.516 176.600 0.337 0.000 1.167 379 E CA -1.754 54.760 56.400 0.190 0.000 1.132 379 E CB 0.906 30.662 29.700 0.093 0.000 1.309 379 E HN 0.044 nan 8.360 nan 0.000 0.424 380 P HA 0.007 nan 4.420 nan 0.000 0.278 380 P C 0.418 177.800 177.300 0.137 0.000 1.238 380 P CA -0.196 62.968 63.100 0.107 0.000 0.794 380 P CB 2.056 33.741 31.700 -0.025 0.000 0.955 381 V N 1.532 121.541 119.914 0.158 0.000 3.471 381 V HA 0.100 4.220 4.120 -0.000 0.000 0.258 381 V C 0.709 176.950 176.094 0.245 0.000 1.192 381 V CA 1.061 63.469 62.300 0.181 0.000 1.116 381 V CB -0.705 31.230 31.823 0.186 0.000 0.792 381 V HN 0.695 nan 8.190 nan 0.000 0.459 382 H N -1.778 117.380 119.070 0.146 0.000 2.969 382 H HA 0.288 4.844 4.556 -0.000 0.000 0.304 382 H C -2.355 173.195 175.328 0.370 0.000 1.400 382 H CA -0.479 55.679 56.048 0.184 0.000 1.182 382 H CB 1.630 31.428 29.762 0.060 0.000 1.865 382 H HN -0.009 nan 8.280 nan 0.000 0.512 383 Y N 1.781 121.771 120.300 -0.517 0.000 2.441 383 Y HA 0.344 4.894 4.550 -0.000 0.000 0.334 383 Y C -1.609 174.091 175.900 -0.332 0.000 1.061 383 Y CA -0.569 57.384 58.100 -0.244 0.000 1.032 383 Y CB 1.660 40.037 38.460 -0.139 0.000 1.266 383 Y HN 0.532 nan 8.280 nan 0.000 0.441 384 E N 4.431 124.287 120.200 -0.574 0.000 2.293 384 E HA 0.382 4.732 4.350 -0.000 0.000 0.270 384 E C -1.458 174.737 176.600 -0.675 0.000 0.879 384 E CA -0.756 55.346 56.400 -0.497 0.000 0.756 384 E CB 2.506 32.148 29.700 -0.098 0.000 1.208 384 E HN 0.767 nan 8.360 nan 0.000 0.428 385 E N 0.584 120.509 120.200 -0.458 0.000 2.366 385 E HA 0.637 4.987 4.350 -0.000 0.000 0.278 385 E C -1.210 175.333 176.600 -0.095 0.000 0.923 385 E CA -1.040 55.204 56.400 -0.260 0.000 0.761 385 E CB 2.302 31.855 29.700 -0.245 0.000 1.231 385 E HN 0.084 nan 8.360 nan 0.000 0.443 386 K N 1.639 122.036 120.400 -0.005 0.000 2.426 386 K HA 0.324 4.644 4.320 -0.000 0.000 0.254 386 K C -1.370 175.207 176.600 -0.039 0.000 0.936 386 K CA -0.674 55.562 56.287 -0.085 0.000 0.801 386 K CB 1.450 33.842 32.500 -0.180 0.000 1.139 386 K HN 0.494 nan 8.250 nan 0.000 0.424 387 N N 4.390 123.031 118.700 -0.098 0.000 2.645 387 N HA 0.109 4.849 4.740 -0.000 0.000 0.233 387 N C -0.280 175.200 175.510 -0.050 0.000 1.058 387 N CA -0.431 52.618 53.050 -0.001 0.000 0.942 387 N CB 0.128 38.622 38.487 0.012 0.000 1.210 387 N HN 0.656 nan 8.380 nan 0.000 0.512 388 W N 1.749 123.101 121.300 0.087 0.000 2.424 388 W HA -0.091 4.569 4.660 -0.000 0.000 0.264 388 W C 1.991 178.537 176.519 0.045 0.000 1.229 388 W CA 0.052 57.443 57.345 0.077 0.000 1.208 388 W CB -0.406 29.113 29.460 0.098 0.000 1.127 388 W HN 0.541 nan 8.180 nan 0.000 0.588 389 C N 0.479 119.895 119.300 0.193 0.000 2.419 389 C HA -0.168 4.292 4.460 -0.000 0.000 0.283 389 C C 2.281 177.308 174.990 0.063 0.000 1.373 389 C CA 1.566 60.651 59.018 0.112 0.000 1.781 389 C CB -1.477 26.310 27.740 0.077 0.000 1.886 389 C HN 0.496 nan 8.230 nan 0.000 0.520 390 E N 0.288 120.507 120.200 0.033 0.000 2.481 390 E HA 0.058 4.408 4.350 -0.000 0.000 0.198 390 E C -0.226 176.364 176.600 -0.016 0.000 1.027 390 E CA 0.095 56.493 56.400 -0.005 0.000 0.900 390 E CB -0.103 29.582 29.700 -0.025 0.000 0.993 390 E HN 0.475 nan 8.360 nan 0.000 0.482 391 E N 2.190 122.402 120.200 0.021 0.000 2.180 391 E HA -0.004 4.346 4.350 -0.000 0.000 0.283 391 E C 0.446 177.056 176.600 0.016 0.000 1.061 391 E CA 0.007 56.427 56.400 0.033 0.000 0.861 391 E CB 1.643 31.423 29.700 0.133 0.000 1.056 391 E HN 0.352 nan 8.360 nan 0.000 0.407 392 Q N 3.059 122.816 119.800 -0.073 0.000 2.084 392 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 392 Q C 0.302 176.113 176.000 -0.316 0.000 0.978 392 Q CA 1.482 57.133 55.803 -0.254 0.000 0.844 392 Q CB 0.090 28.565 28.738 -0.439 0.000 0.898 392 Q HN 0.578 nan 8.270 nan 0.000 0.426 393 Y N -0.446 119.886 120.300 0.054 0.000 2.596 393 Y HA 0.234 4.784 4.550 -0.000 0.000 0.316 393 Y C 1.227 177.189 175.900 0.103 0.000 1.156 393 Y CA -0.274 57.866 58.100 0.065 0.000 1.300 393 Y CB 0.686 39.175 38.460 0.048 0.000 1.130 393 Y HN 0.060 nan 8.280 nan 0.000 0.518 394 S N -1.795 114.016 115.700 0.186 0.000 3.171 394 S HA 0.300 4.769 4.470 -0.000 0.000 0.258 394 S C 1.830 176.511 174.600 0.135 0.000 1.083 394 S CA 0.520 58.844 58.200 0.207 0.000 0.801 394 S CB 0.458 63.869 63.200 0.351 0.000 0.831 394 S HN 0.544 nan 8.310 nan 0.000 0.462 395 G N 1.009 109.870 108.800 0.103 0.000 2.267 395 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.257 395 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.257 395 G C 0.512 175.460 174.900 0.081 0.000 0.998 395 G CA 0.296 45.430 45.100 0.056 0.000 0.620 395 G HN 1.344 nan 8.290 nan 0.000 0.529 396 G N -2.362 106.519 108.800 0.136 0.000 2.336 396 G HA2 0.557 4.517 3.960 -0.000 0.000 0.286 396 G HA3 0.557 4.517 3.960 -0.000 0.000 0.286 396 G C -1.236 173.739 174.900 0.125 0.000 1.269 396 G CA 0.412 45.593 45.100 0.136 0.000 0.873 396 G HN 1.463 nan 8.290 nan 0.000 0.494 397 C N -1.645 117.672 119.300 0.029 0.000 3.303 397 C HA 0.534 4.994 4.460 -0.000 0.000 0.340 397 C C 0.632 175.464 174.990 -0.264 0.000 1.274 397 C CA -0.708 58.257 59.018 -0.088 0.000 1.234 397 C CB 0.572 28.171 27.740 -0.234 0.000 1.532 397 C HN 0.736 nan 8.230 nan 0.000 0.483 398 Y N 0.686 120.913 120.300 -0.121 0.000 2.286 398 Y HA 0.213 4.763 4.550 -0.000 0.000 0.293 398 Y C 1.642 177.502 175.900 -0.067 0.000 1.124 398 Y CA 1.373 59.375 58.100 -0.164 0.000 1.178 398 Y CB -0.497 37.840 38.460 -0.206 0.000 1.010 398 Y HN 0.701 nan 8.280 nan 0.000 0.536 399 T N -1.878 112.752 114.554 0.127 0.000 2.618 399 T HA 0.433 4.783 4.350 -0.000 0.000 0.286 399 T C -0.631 174.174 174.700 0.175 0.000 1.027 399 T CA -0.641 61.577 62.100 0.197 0.000 1.063 399 T CB 1.224 70.293 68.868 0.335 0.000 1.440 399 T HN -0.117 nan 8.240 nan 0.000 0.505 400 T N 1.991 116.682 114.554 0.229 0.000 2.837 400 T HA 0.601 4.951 4.350 -0.000 0.000 0.285 400 T C -1.197 173.557 174.700 0.091 0.000 0.984 400 T CA -0.166 61.989 62.100 0.092 0.000 1.049 400 T CB 0.057 68.953 68.868 0.047 0.000 0.947 400 T HN 0.503 nan 8.240 nan 0.000 0.472 401 Y N 0.929 121.022 120.300 -0.345 0.000 2.549 401 Y HA 0.822 5.372 4.550 -0.000 0.000 0.339 401 Y C -1.583 173.794 175.900 -0.872 0.000 1.053 401 Y CA -2.093 55.474 58.100 -0.888 0.000 1.105 401 Y CB 0.877 38.938 38.460 -0.665 0.000 1.258 401 Y HN 0.399 nan 8.280 nan 0.000 0.478 402 F N 3.266 122.455 119.950 -1.269 0.000 2.426 402 F HA 0.580 5.107 4.527 -0.000 0.000 0.348 402 F C -2.347 173.300 175.800 -0.255 0.000 1.124 402 F CA -2.889 54.707 58.000 -0.673 0.000 1.008 402 F CB 1.531 40.200 39.000 -0.551 0.000 1.139 402 F HN 0.344 nan 8.300 nan 0.000 0.452 403 P HA 0.130 nan 4.420 nan 0.000 0.272 403 P C -2.540 174.830 177.300 0.118 0.000 1.240 403 P CA -1.242 61.903 63.100 0.074 0.000 0.791 403 P CB -0.195 31.495 31.700 -0.016 0.000 0.978 404 P HA -0.089 nan 4.420 nan 0.000 0.264 404 P C 0.967 178.345 177.300 0.130 0.000 1.179 404 P CA 1.397 64.585 63.100 0.146 0.000 0.763 404 P CB -0.123 31.648 31.700 0.119 0.000 0.806 405 G N 2.524 111.415 108.800 0.151 0.000 2.205 405 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.261 405 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.261 405 G C 0.762 175.762 174.900 0.167 0.000 0.980 405 G CA 0.131 45.313 45.100 0.135 0.000 0.632 405 G HN 0.473 nan 8.290 nan 0.000 0.533 406 I N -0.186 120.509 120.570 0.208 0.000 3.081 406 I HA 0.210 4.380 4.170 -0.000 0.000 0.274 406 I C 2.522 178.861 176.117 0.371 0.000 1.178 406 I CA 0.987 62.454 61.300 0.279 0.000 1.460 406 I CB -0.889 37.191 38.000 0.134 0.000 1.137 406 I HN 0.261 nan 8.210 nan 0.000 0.443 407 L N 1.472 122.908 121.223 0.355 0.000 2.046 407 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 407 L C 2.617 179.570 176.870 0.138 0.000 1.077 407 L CA 2.580 57.535 54.840 0.192 0.000 0.747 407 L CB -0.959 41.108 42.059 0.013 0.000 0.896 407 L HN 0.386 nan 8.230 nan 0.000 0.432 408 T N -3.904 110.734 114.554 0.141 0.000 2.821 408 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 408 T C 1.806 176.463 174.700 -0.073 0.000 1.046 408 T CA 1.128 63.277 62.100 0.082 0.000 1.139 408 T CB -0.366 68.556 68.868 0.090 0.000 0.871 408 T HN 0.386 nan 8.240 nan 0.000 0.454 409 Q N -0.076 119.686 119.800 -0.063 0.000 2.163 409 Q HA 0.118 4.458 4.340 -0.000 0.000 0.198 409 Q C 1.072 176.769 176.000 -0.505 0.000 0.954 409 Q CA 1.114 56.750 55.803 -0.279 0.000 0.851 409 Q CB -0.005 28.578 28.738 -0.258 0.000 0.928 409 Q HN 0.759 nan 8.270 nan 0.000 0.459 410 Y N -1.080 119.150 120.300 -0.116 0.000 2.500 410 Y HA 0.260 4.810 4.550 -0.000 0.000 0.246 410 Y C 1.917 177.706 175.900 -0.185 0.000 1.146 410 Y CA -0.018 58.001 58.100 -0.136 0.000 1.230 410 Y CB 0.398 38.812 38.460 -0.077 0.000 1.214 410 Y HN 0.086 nan 8.280 nan 0.000 0.526 411 G N 1.667 110.351 108.800 -0.193 0.000 2.514 411 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.217 411 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.217 411 G C 1.679 176.129 174.900 -0.750 0.000 1.198 411 G CA 0.889 45.739 45.100 -0.417 0.000 0.780 411 G HN 0.323 nan 8.290 nan 0.000 0.565 412 R N 0.969 120.766 120.500 -1.172 0.000 2.343 412 R HA 0.136 4.476 4.340 -0.000 0.000 0.202 412 R C 1.509 177.634 176.300 -0.290 0.000 1.023 412 R CA 0.440 56.070 56.100 -0.783 0.000 1.084 412 R CB -0.602 29.260 30.300 -0.730 0.000 0.956 412 R HN 0.336 nan 8.270 nan 0.000 0.478 413 V N 1.015 120.792 119.914 -0.229 0.000 2.878 413 V HA -0.083 4.037 4.120 -0.000 0.000 0.250 413 V C 2.407 178.416 176.094 -0.141 0.000 1.075 413 V CA 0.758 62.972 62.300 -0.143 0.000 1.096 413 V CB -0.328 31.437 31.823 -0.096 0.000 0.724 413 V HN 0.190 nan 8.190 nan 0.000 0.467 414 L N 0.735 121.909 121.223 -0.080 0.000 2.012 414 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 414 L C 2.393 179.223 176.870 -0.067 0.000 1.073 414 L CA 2.027 56.824 54.840 -0.072 0.000 0.748 414 L CB -0.312 41.806 42.059 0.098 0.000 0.891 414 L HN 0.422 nan 8.230 nan 0.000 0.431 415 R N -0.289 120.268 120.500 0.095 0.000 2.586 415 R HA 0.145 4.485 4.340 -0.000 0.000 0.336 415 R C 0.367 176.812 176.300 0.241 0.000 1.060 415 R CA -0.221 56.015 56.100 0.226 0.000 1.079 415 R CB 0.048 30.531 30.300 0.304 0.000 1.317 415 R HN 0.218 nan 8.270 nan 0.000 0.568 416 Q N 2.476 122.360 119.800 0.139 0.000 2.295 416 Q HA 0.261 4.601 4.340 -0.000 0.000 0.259 416 Q C -2.173 173.940 176.000 0.187 0.000 0.976 416 Q CA -2.262 53.614 55.803 0.122 0.000 0.923 416 Q CB 1.187 29.945 28.738 0.032 0.000 1.185 416 Q HN 0.093 nan 8.270 nan 0.000 0.410 417 P HA -0.061 nan 4.420 nan 0.000 0.266 417 P C -1.225 176.048 177.300 -0.044 0.000 1.195 417 P CA 0.017 63.024 63.100 -0.156 0.000 0.768 417 P CB 0.623 32.011 31.700 -0.521 0.000 0.838 418 V N 3.659 123.552 119.914 -0.035 0.000 2.239 418 V HA 0.140 4.260 4.120 -0.000 0.000 0.267 418 V C 0.673 176.724 176.094 -0.071 0.000 1.056 418 V CA 0.213 62.509 62.300 -0.006 0.000 0.830 418 V CB -0.063 31.807 31.823 0.078 0.000 1.090 418 V HN 0.786 nan 8.190 nan 0.000 0.459 419 D N 3.694 124.053 120.400 -0.069 0.000 4.529 419 D HA -0.290 4.350 4.640 -0.000 0.000 0.151 419 D C 1.419 177.703 176.300 -0.025 0.000 0.685 419 D CA 2.342 56.323 54.000 -0.031 0.000 1.198 419 D CB -0.299 40.498 40.800 -0.005 0.000 0.658 419 D HN 0.533 nan 8.370 nan 0.000 0.542 420 R N 0.042 120.554 120.500 0.021 0.000 2.397 420 R HA 0.429 4.769 4.340 -0.000 0.000 0.241 420 R C 0.024 176.437 176.300 0.188 0.000 0.914 420 R CA -0.111 56.096 56.100 0.178 0.000 1.071 420 R CB 0.455 30.783 30.300 0.046 0.000 1.116 420 R HN 0.315 nan 8.270 nan 0.000 0.524 421 I N 1.530 122.062 120.570 -0.063 0.000 2.371 421 I HA 0.141 4.311 4.170 -0.000 0.000 0.290 421 I C -0.547 175.241 176.117 -0.548 0.000 1.028 421 I CA -0.261 60.910 61.300 -0.216 0.000 1.345 421 I CB 0.441 38.280 38.000 -0.268 0.000 1.407 421 I HN -0.071 nan 8.210 nan 0.000 0.501 422 Y N 5.407 125.451 120.300 -0.426 0.000 2.509 422 Y HA 0.524 5.073 4.550 -0.000 0.000 0.341 422 Y C -0.511 175.074 175.900 -0.524 0.000 1.038 422 Y CA -0.780 57.100 58.100 -0.366 0.000 1.089 422 Y CB 1.719 40.096 38.460 -0.138 0.000 1.241 422 Y HN 0.280 nan 8.280 nan 0.000 0.468 423 F N 1.433 121.492 119.950 0.181 0.000 2.427 423 F HA 0.714 5.241 4.527 -0.000 0.000 0.348 423 F C 0.435 176.313 175.800 0.130 0.000 1.125 423 F CA -0.540 57.539 58.000 0.133 0.000 0.989 423 F CB 1.144 40.205 39.000 0.102 0.000 1.165 423 F HN 0.617 nan 8.300 nan 0.000 0.442 424 A N 2.412 125.392 122.820 0.267 0.000 3.687 424 A HA 0.947 5.266 4.320 -0.000 0.000 0.164 424 A C 0.440 178.158 177.584 0.223 0.000 1.564 424 A CA -0.360 51.797 52.037 0.198 0.000 0.896 424 A CB -0.203 18.870 19.000 0.122 0.000 1.731 424 A HN 1.450 nan 8.150 nan 0.000 0.607 425 G N -2.521 106.389 108.800 0.183 0.000 2.722 425 G HA2 0.062 4.022 3.960 -0.000 0.000 0.686 425 G HA3 0.062 4.022 3.960 -0.000 0.000 0.686 425 G C 0.501 175.530 174.900 0.216 0.000 1.282 425 G CA 0.681 45.894 45.100 0.188 0.000 0.817 425 G HN 1.639 nan 8.290 nan 0.000 0.605 426 T N -0.100 114.584 114.554 0.217 0.000 2.833 426 T HA -0.104 4.246 4.350 -0.000 0.000 0.269 426 T C 2.127 177.024 174.700 0.327 0.000 1.054 426 T CA 2.277 64.531 62.100 0.258 0.000 1.135 426 T CB -0.317 68.699 68.868 0.246 0.000 0.869 426 T HN 0.693 nan 8.240 nan 0.000 0.466 427 E N 0.853 121.252 120.200 0.332 0.000 2.463 427 E HA -0.086 4.264 4.350 -0.000 0.000 0.201 427 E C 1.849 178.701 176.600 0.421 0.000 1.045 427 E CA 1.387 58.038 56.400 0.417 0.000 0.872 427 E CB -0.625 29.294 29.700 0.365 0.000 0.797 427 E HN 0.759 nan 8.360 nan 0.000 0.538 428 T N -2.405 112.363 114.554 0.356 0.000 3.069 428 T HA 0.506 4.856 4.350 -0.000 0.000 0.252 428 T C 0.896 175.827 174.700 0.385 0.000 1.053 428 T CA 0.055 62.367 62.100 0.354 0.000 0.964 428 T CB 0.358 69.409 68.868 0.306 0.000 1.005 428 T HN 0.192 nan 8.240 nan 0.000 0.532 429 A N 1.798 124.846 122.820 0.380 0.000 2.292 429 A HA 0.559 4.879 4.320 -0.000 0.000 0.265 429 A C 1.509 179.348 177.584 0.424 0.000 1.133 429 A CA 0.273 52.535 52.037 0.376 0.000 0.807 429 A CB 0.140 19.329 19.000 0.315 0.000 1.102 429 A HN 0.560 nan 8.150 nan 0.000 0.502 430 T N -3.540 111.234 114.554 0.368 0.000 3.016 430 T HA 0.268 4.618 4.350 -0.000 0.000 0.271 430 T C 0.124 174.916 174.700 0.154 0.000 0.968 430 T CA 0.470 62.746 62.100 0.293 0.000 0.891 430 T CB -0.298 68.696 68.868 0.211 0.000 1.149 430 T HN 0.736 nan 8.240 nan 0.000 0.524 431 H N -0.883 118.204 119.070 0.028 0.000 2.840 431 H HA 0.258 4.814 4.556 -0.000 0.000 0.340 431 H C -0.944 174.388 175.328 0.007 0.000 1.004 431 H CA -0.849 55.140 56.048 -0.097 0.000 1.288 431 H CB 1.061 30.830 29.762 0.012 0.000 1.607 431 H HN 0.316 nan 8.280 nan 0.000 0.522 432 W N 2.183 123.173 121.300 -0.517 0.000 5.538 432 W HA -0.244 4.416 4.660 -0.000 0.000 0.377 432 W C 0.482 176.940 176.519 -0.102 0.000 1.406 432 W CA 0.983 58.049 57.345 -0.465 0.000 0.940 432 W CB -1.581 27.575 29.460 -0.508 0.000 2.536 432 W HN 0.381 nan 8.180 nan 0.000 1.504 433 S N 0.475 116.194 115.700 0.031 0.000 2.549 433 S HA 0.426 4.896 4.470 -0.000 0.000 0.286 433 S C 1.319 176.119 174.600 0.334 0.000 1.314 433 S CA 1.529 59.864 58.200 0.225 0.000 1.062 433 S CB 0.938 64.313 63.200 0.291 0.000 0.865 433 S HN 1.303 nan 8.310 nan 0.000 0.498 434 G N 3.100 112.165 108.800 0.441 0.000 2.253 434 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.209 434 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.209 434 G C -0.271 174.750 174.900 0.203 0.000 0.997 434 G CA 0.036 45.398 45.100 0.437 0.000 0.640 434 G HN 0.677 nan 8.290 nan 0.000 0.496 435 Y N -0.307 120.114 120.300 0.201 0.000 2.621 435 Y HA 0.703 5.252 4.550 -0.000 0.000 0.334 435 Y C 1.956 177.911 175.900 0.093 0.000 1.074 435 Y CA -0.784 57.390 58.100 0.123 0.000 1.149 435 Y CB 0.981 39.509 38.460 0.112 0.000 1.302 435 Y HN -0.026 nan 8.280 nan 0.000 0.501 436 M N -0.171 119.557 119.600 0.214 0.000 2.149 436 M HA -0.208 4.272 4.480 -0.000 0.000 0.261 436 M C 1.816 178.198 176.300 0.137 0.000 1.064 436 M CA 1.925 57.312 55.300 0.145 0.000 1.102 436 M CB -0.248 32.429 32.600 0.128 0.000 1.369 436 M HN 0.792 nan 8.290 nan 0.000 0.408 437 E N 0.820 121.086 120.200 0.110 0.000 2.033 437 E HA -0.167 4.182 4.350 -0.000 0.000 0.199 437 E C 1.982 178.683 176.600 0.168 0.000 1.011 437 E CA 2.232 58.680 56.400 0.080 0.000 0.815 437 E CB -0.799 28.862 29.700 -0.065 0.000 0.755 437 E HN 0.416 nan 8.360 nan 0.000 0.451 438 G N 0.278 109.222 108.800 0.240 0.000 2.513 438 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.219 438 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.219 438 G C 1.755 176.781 174.900 0.210 0.000 1.160 438 G CA 1.726 46.978 45.100 0.254 0.000 0.767 438 G HN 0.520 nan 8.290 nan 0.000 0.571 439 A N -0.221 122.712 122.820 0.188 0.000 1.978 439 A HA 0.058 4.378 4.320 -0.000 0.000 0.220 439 A C 2.609 180.266 177.584 0.122 0.000 1.170 439 A CA 2.003 54.131 52.037 0.153 0.000 0.636 439 A CB -0.469 18.609 19.000 0.131 0.000 0.810 439 A HN 0.311 nan 8.150 nan 0.000 0.448 440 V N -0.383 119.600 119.914 0.115 0.000 2.346 440 V HA -0.205 3.914 4.120 -0.000 0.000 0.244 440 V C 2.460 178.608 176.094 0.090 0.000 1.037 440 V CA 1.895 64.248 62.300 0.087 0.000 1.029 440 V CB -0.698 31.170 31.823 0.075 0.000 0.663 440 V HN 0.693 nan 8.190 nan 0.000 0.454 441 E N 0.455 120.731 120.200 0.127 0.000 2.065 441 E HA -0.332 4.018 4.350 -0.000 0.000 0.201 441 E C 2.224 178.879 176.600 0.091 0.000 1.016 441 E CA 2.039 58.521 56.400 0.137 0.000 0.818 441 E CB -0.183 29.647 29.700 0.217 0.000 0.749 441 E HN 0.544 nan 8.360 nan 0.000 0.453 442 A N 0.629 123.522 122.820 0.122 0.000 1.873 442 A HA -0.080 4.240 4.320 -0.000 0.000 0.215 442 A C 2.467 180.082 177.584 0.051 0.000 1.186 442 A CA 1.871 53.969 52.037 0.103 0.000 0.616 442 A CB -1.242 17.859 19.000 0.169 0.000 0.823 442 A HN 0.459 nan 8.150 nan 0.000 0.442 443 G N -0.126 108.711 108.800 0.061 0.000 2.476 443 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.218 443 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.218 443 G C 1.433 176.328 174.900 -0.008 0.000 1.164 443 G CA 1.152 46.273 45.100 0.034 0.000 0.768 443 G HN 0.681 nan 8.290 nan 0.000 0.560 444 E N -0.220 119.970 120.200 -0.016 0.000 2.107 444 E HA -0.048 4.302 4.350 -0.000 0.000 0.191 444 E C 2.535 179.070 176.600 -0.108 0.000 0.982 444 E CA 0.307 56.680 56.400 -0.046 0.000 0.809 444 E CB -0.153 29.534 29.700 -0.022 0.000 0.756 444 E HN 0.340 nan 8.360 nan 0.000 0.459 445 R N 1.341 121.745 120.500 -0.160 0.000 2.073 445 R HA -0.128 4.212 4.340 -0.000 0.000 0.234 445 R C 2.293 178.432 176.300 -0.268 0.000 1.134 445 R CA 1.377 57.280 56.100 -0.329 0.000 0.952 445 R CB -0.299 29.644 30.300 -0.595 0.000 0.850 445 R HN 0.134 nan 8.270 nan 0.000 0.433 446 A N 1.072 123.799 122.820 -0.155 0.000 1.892 446 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 446 A C 2.439 179.920 177.584 -0.172 0.000 1.188 446 A CA 2.170 54.150 52.037 -0.095 0.000 0.631 446 A CB -0.934 18.066 19.000 0.001 0.000 0.822 446 A HN 0.576 nan 8.150 nan 0.000 0.447 447 A N -0.508 122.227 122.820 -0.141 0.000 1.883 447 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 447 A C 2.247 179.710 177.584 -0.202 0.000 1.186 447 A CA 1.636 53.578 52.037 -0.157 0.000 0.624 447 A CB -0.521 18.422 19.000 -0.095 0.000 0.822 447 A HN 0.544 nan 8.150 nan 0.000 0.444 448 R N -0.581 119.811 120.500 -0.180 0.000 2.152 448 R HA -0.099 4.241 4.340 -0.000 0.000 0.232 448 R C 2.011 178.193 176.300 -0.196 0.000 1.117 448 R CA 1.215 57.214 56.100 -0.168 0.000 0.981 448 R CB -0.246 29.963 30.300 -0.152 0.000 0.870 448 R HN 0.693 nan 8.270 nan 0.000 0.451 449 E N 0.551 120.595 120.200 -0.261 0.000 2.077 449 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 449 E C 1.943 178.265 176.600 -0.465 0.000 0.989 449 E CA 1.029 57.266 56.400 -0.272 0.000 0.800 449 E CB -0.007 29.566 29.700 -0.211 0.000 0.746 449 E HN 0.309 nan 8.360 nan 0.000 0.452 450 I N 0.885 121.050 120.570 -0.675 0.000 2.286 450 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 450 I C 2.315 178.109 176.117 -0.538 0.000 1.104 450 I CA 0.645 61.422 61.300 -0.872 0.000 1.397 450 I CB -0.114 37.390 38.000 -0.826 0.000 1.072 450 I HN 0.132 nan 8.210 nan 0.000 0.417 451 L N 0.155 121.185 121.223 -0.321 0.000 2.021 451 L HA -0.332 4.008 4.340 -0.000 0.000 0.215 451 L C 2.752 179.541 176.870 -0.134 0.000 1.074 451 L CA 2.100 56.828 54.840 -0.186 0.000 0.760 451 L CB -1.031 40.959 42.059 -0.115 0.000 0.889 451 L HN 0.406 nan 8.230 nan 0.000 0.433 452 H N -0.227 118.731 119.070 -0.187 0.000 2.421 452 H HA -0.100 4.456 4.556 -0.000 0.000 0.298 452 H C 2.043 177.314 175.328 -0.096 0.000 1.087 452 H CA 1.395 57.376 56.048 -0.112 0.000 1.330 452 H CB 0.128 29.841 29.762 -0.081 0.000 1.388 452 H HN 0.307 nan 8.280 nan 0.000 0.526 453 A N 0.461 123.133 122.820 -0.247 0.000 1.969 453 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 453 A C 2.153 179.646 177.584 -0.152 0.000 1.169 453 A CA 1.491 53.404 52.037 -0.206 0.000 0.635 453 A CB -0.482 18.420 19.000 -0.163 0.000 0.810 453 A HN 0.549 nan 8.150 nan 0.000 0.445 454 M N -0.708 118.792 119.600 -0.167 0.000 2.628 454 M HA 0.172 4.651 4.480 -0.000 0.000 0.232 454 M C 1.148 177.401 176.300 -0.079 0.000 1.128 454 M CA 0.622 55.888 55.300 -0.057 0.000 1.040 454 M CB 0.004 32.579 32.600 -0.041 0.000 1.608 454 M HN 0.547 nan 8.290 nan 0.000 0.507 455 G N 1.739 110.446 108.800 -0.156 0.000 2.295 455 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.287 455 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.287 455 G C 0.691 175.548 174.900 -0.070 0.000 1.055 455 G CA 0.364 45.383 45.100 -0.136 0.000 0.922 455 G HN 0.518 nan 8.290 nan 0.000 0.503 456 K N -1.004 119.359 120.400 -0.063 0.000 2.348 456 K HA 0.333 4.653 4.320 -0.000 0.000 0.194 456 K C 1.143 177.737 176.600 -0.010 0.000 1.052 456 K CA 1.170 57.437 56.287 -0.034 0.000 1.004 456 K CB 0.508 32.983 32.500 -0.042 0.000 0.873 456 K HN 0.797 nan 8.250 nan 0.000 0.523 457 I N -1.805 118.774 120.570 0.015 0.000 2.894 457 I HA 0.423 4.593 4.170 -0.000 0.000 0.302 457 I C -2.992 173.213 176.117 0.146 0.000 1.188 457 I CA -2.836 58.496 61.300 0.053 0.000 1.014 457 I CB 2.223 40.242 38.000 0.032 0.000 1.242 457 I HN -0.232 nan 8.210 nan 0.000 0.430 458 P HA 0.082 nan 4.420 nan 0.000 0.273 458 P C 0.191 177.562 177.300 0.118 0.000 1.250 458 P CA -0.035 63.170 63.100 0.174 0.000 0.793 458 P CB 1.025 32.776 31.700 0.086 0.000 1.011 459 E N 0.570 120.757 120.200 -0.022 0.000 2.051 459 E HA -0.293 4.057 4.350 -0.000 0.000 0.192 459 E C 1.306 177.851 176.600 -0.092 0.000 0.991 459 E CA 1.581 57.782 56.400 -0.332 0.000 0.799 459 E CB -0.513 29.024 29.700 -0.273 0.000 0.748 459 E HN 0.443 nan 8.360 nan 0.000 0.449 460 D N 0.386 120.780 120.400 -0.010 0.000 3.181 460 D HA -0.268 4.372 4.640 -0.000 0.000 0.190 460 D C 1.345 177.669 176.300 0.041 0.000 1.155 460 D CA 2.190 56.206 54.000 0.026 0.000 0.901 460 D CB -0.071 40.747 40.800 0.031 0.000 0.891 460 D HN 0.310 nan 8.370 nan 0.000 0.498 461 E N -1.648 118.565 120.200 0.023 0.000 2.501 461 E HA 0.202 4.552 4.350 -0.000 0.000 0.201 461 E C 1.660 178.260 176.600 0.000 0.000 1.016 461 E CA -0.276 56.139 56.400 0.024 0.000 0.920 461 E CB 0.339 30.051 29.700 0.019 0.000 1.023 461 E HN 0.425 nan 8.360 nan 0.000 0.474 462 I N -0.340 120.217 120.570 -0.021 0.000 2.233 462 I HA -0.124 4.046 4.170 -0.000 0.000 0.243 462 I C 0.359 176.357 176.117 -0.198 0.000 1.093 462 I CA 0.824 62.042 61.300 -0.137 0.000 1.380 462 I CB 0.075 37.953 38.000 -0.203 0.000 1.067 462 I HN 0.115 nan 8.210 nan 0.000 0.413 463 W N 2.139 123.433 121.300 -0.009 0.000 2.342 463 W HA 0.449 5.109 4.660 -0.000 0.000 0.310 463 W C 0.132 176.651 176.519 -0.000 0.000 1.128 463 W CA -0.243 57.105 57.345 0.006 0.000 1.322 463 W CB 0.383 29.847 29.460 0.007 0.000 1.251 463 W HN 0.000 nan 8.180 nan 0.000 0.439 464 Q N 2.156 122.062 119.800 0.177 0.000 2.282 464 Q HA 0.396 4.736 4.340 -0.000 0.000 0.260 464 Q C 0.385 176.451 176.000 0.112 0.000 0.964 464 Q CA -0.497 55.373 55.803 0.112 0.000 0.880 464 Q CB 1.570 30.342 28.738 0.056 0.000 1.286 464 Q HN 0.538 nan 8.270 nan 0.000 0.445 465 S N 1.753 117.498 115.700 0.075 0.000 2.645 465 S HA 0.419 4.889 4.470 -0.000 0.000 0.266 465 S C -0.373 174.251 174.600 0.040 0.000 1.258 465 S CA -0.701 57.527 58.200 0.047 0.000 0.990 465 S CB 1.462 64.673 63.200 0.019 0.000 0.967 465 S HN 0.609 nan 8.310 nan 0.000 0.556 466 E N 0.771 120.990 120.200 0.030 0.000 2.224 466 E HA 0.566 4.916 4.350 -0.000 0.000 0.265 466 E C -2.827 173.788 176.600 0.024 0.000 0.878 466 E CA -2.081 54.340 56.400 0.034 0.000 0.759 466 E CB 1.013 30.744 29.700 0.051 0.000 1.164 466 E HN 0.547 nan 8.360 nan 0.000 0.414 467 P HA 0.045 nan 4.420 nan 0.000 0.265 467 P C -0.724 176.588 177.300 0.020 0.000 1.193 467 P CA -0.084 63.026 63.100 0.017 0.000 0.765 467 P CB 0.510 32.220 31.700 0.016 0.000 0.823 468 E N 2.142 122.351 120.200 0.016 0.000 2.413 468 E HA 0.093 4.443 4.350 -0.000 0.000 0.263 468 E C -0.068 176.542 176.600 0.016 0.000 1.015 468 E CA -0.389 56.022 56.400 0.018 0.000 0.916 468 E CB 0.448 30.156 29.700 0.014 0.000 0.947 468 E HN 0.372 nan 8.360 nan 0.000 0.440 469 S N 2.641 118.350 115.700 0.015 0.000 2.560 469 S HA 0.002 4.472 4.470 -0.000 0.000 0.284 469 S C 0.858 175.463 174.600 0.009 0.000 1.327 469 S CA -0.568 57.639 58.200 0.012 0.000 1.055 469 S CB 1.050 64.254 63.200 0.007 0.000 0.868 469 S HN 0.481 nan 8.310 nan 0.000 0.506 470 V N 3.922 123.842 119.914 0.011 0.000 2.599 470 V HA -0.017 4.103 4.120 -0.000 0.000 0.245 470 V C 1.614 177.713 176.094 0.008 0.000 1.046 470 V CA 1.868 64.174 62.300 0.009 0.000 1.065 470 V CB -0.748 31.081 31.823 0.011 0.000 0.703 470 V HN 0.888 nan 8.190 nan 0.000 0.464 471 D N 0.216 120.622 120.400 0.010 0.000 2.224 471 D HA -0.044 4.596 4.640 -0.000 0.000 0.205 471 D C 0.601 176.901 176.300 -0.001 0.000 0.965 471 D CA 0.660 54.666 54.000 0.009 0.000 0.852 471 D CB 0.130 40.941 40.800 0.017 0.000 0.947 471 D HN 0.380 nan 8.370 nan 0.000 0.494 472 V N 1.990 121.899 119.914 -0.008 0.000 2.361 472 V HA 0.252 4.372 4.120 -0.000 0.000 0.252 472 V C -2.358 173.725 176.094 -0.018 0.000 0.986 472 V CA -1.396 60.891 62.300 -0.023 0.000 1.033 472 V CB 0.332 32.126 31.823 -0.048 0.000 1.282 472 V HN 0.006 nan 8.190 nan 0.000 0.514 473 P HA 0.269 nan 4.420 nan 0.000 0.271 473 P C -0.266 177.031 177.300 -0.005 0.000 1.218 473 P CA 0.143 63.241 63.100 -0.003 0.000 0.780 473 P CB 1.412 33.112 31.700 -0.001 0.000 0.901 474 A N 2.795 125.616 122.820 0.002 0.000 2.260 474 A HA 0.236 4.556 4.320 -0.000 0.000 0.312 474 A C 0.340 177.926 177.584 0.003 0.000 1.321 474 A CA -0.385 51.655 52.037 0.005 0.000 0.928 474 A CB -0.251 18.762 19.000 0.021 0.000 1.158 474 A HN 0.435 nan 8.150 nan 0.000 0.542 475 Q N 3.091 122.891 119.800 -0.001 0.000 2.274 475 Q HA 0.236 4.576 4.340 -0.000 0.000 0.280 475 Q C -1.938 174.061 176.000 -0.001 0.000 1.047 475 Q CA -0.694 55.108 55.803 -0.002 0.000 0.907 475 Q CB 0.472 29.207 28.738 -0.004 0.000 1.171 475 Q HN 0.583 nan 8.270 nan 0.000 0.381 476 P HA 0.112 nan 4.420 nan 0.000 0.274 476 P C -0.644 176.651 177.300 -0.009 0.000 1.246 476 P CA -0.238 62.859 63.100 -0.005 0.000 0.795 476 P CB 0.806 32.502 31.700 -0.006 0.000 1.006 477 I N 1.477 122.038 120.570 -0.015 0.000 2.365 477 I HA 0.254 4.424 4.170 -0.000 0.000 0.291 477 I C 1.016 177.122 176.117 -0.019 0.000 1.004 477 I CA 0.006 61.295 61.300 -0.019 0.000 1.311 477 I CB 0.914 38.896 38.000 -0.030 0.000 1.401 477 I HN 0.443 nan 8.210 nan 0.000 0.491 478 T N 1.436 115.983 114.554 -0.012 0.000 2.916 478 T HA 0.777 5.127 4.350 -0.000 0.000 0.292 478 T C -0.193 174.498 174.700 -0.016 0.000 1.055 478 T CA -0.744 61.350 62.100 -0.011 0.000 1.009 478 T CB 2.153 71.022 68.868 0.001 0.000 1.118 478 T HN 0.648 nan 8.240 nan 0.000 0.497 479 T N -1.081 113.461 114.554 -0.020 0.000 2.876 479 T HA 0.573 4.923 4.350 -0.000 0.000 0.289 479 T C -0.014 174.685 174.700 -0.003 0.000 1.014 479 T CA -0.790 61.290 62.100 -0.033 0.000 0.986 479 T CB 1.202 70.026 68.868 -0.073 0.000 1.021 479 T HN 0.675 nan 8.240 nan 0.000 0.458 480 T N 2.633 117.189 114.554 0.004 0.000 2.932 480 T HA 0.115 4.465 4.350 -0.000 0.000 0.312 480 T C 0.869 175.617 174.700 0.081 0.000 1.071 480 T CA -0.234 61.901 62.100 0.059 0.000 1.128 480 T CB 0.062 68.963 68.868 0.055 0.000 0.984 480 T HN 0.606 nan 8.240 nan 0.000 0.549 481 F N 2.244 122.208 119.950 0.023 0.000 2.091 481 F HA -0.148 4.379 4.527 -0.000 0.000 0.299 481 F C 1.969 177.819 175.800 0.084 0.000 1.103 481 F CA 1.576 59.619 58.000 0.071 0.000 1.228 481 F CB -0.350 38.701 39.000 0.085 0.000 0.984 481 F HN 0.500 nan 8.300 nan 0.000 0.477 482 L N 0.030 121.370 121.223 0.195 0.000 2.083 482 L HA -0.231 4.109 4.340 -0.000 0.000 0.209 482 L C 2.439 179.288 176.870 -0.034 0.000 1.083 482 L CA 1.722 56.621 54.840 0.098 0.000 0.752 482 L CB -0.682 41.480 42.059 0.171 0.000 0.899 482 L HN 0.218 nan 8.230 nan 0.000 0.433 483 E N -0.322 119.847 120.200 -0.051 0.000 2.085 483 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 483 E C 2.303 178.773 176.600 -0.216 0.000 0.994 483 E CA 1.110 57.434 56.400 -0.126 0.000 0.801 483 E CB -0.053 29.576 29.700 -0.119 0.000 0.743 483 E HN 0.352 nan 8.360 nan 0.000 0.453 484 R N -0.613 119.704 120.500 -0.305 0.000 2.189 484 R HA -0.066 4.274 4.340 -0.000 0.000 0.223 484 R C 1.444 177.322 176.300 -0.703 0.000 1.092 484 R CA 0.915 56.706 56.100 -0.515 0.000 0.989 484 R CB 0.182 30.091 30.300 -0.651 0.000 0.876 484 R HN 0.259 nan 8.270 nan 0.000 0.457 485 H N -1.548 117.315 119.070 -0.345 0.000 3.440 485 H HA 0.178 4.733 4.556 -0.000 0.000 0.259 485 H C -0.021 175.187 175.328 -0.201 0.000 1.120 485 H CA -0.237 55.611 56.048 -0.332 0.000 1.191 485 H CB 0.486 29.898 29.762 -0.582 0.000 1.537 485 H HN 0.008 nan 8.280 nan 0.000 0.547 486 L N 4.466 125.652 121.223 -0.061 0.000 2.525 486 L HA 0.040 4.380 4.340 -0.000 0.000 0.278 486 L C -1.559 175.276 176.870 -0.058 0.000 1.218 486 L CA -1.261 53.559 54.840 -0.033 0.000 0.878 486 L CB 0.191 42.236 42.059 -0.022 0.000 1.127 486 L HN -0.003 nan 8.230 nan 0.000 0.492 487 P HA 0.053 nan 4.420 nan 0.000 0.270 487 P C -0.572 176.666 177.300 -0.103 0.000 1.223 487 P CA -0.485 62.572 63.100 -0.071 0.000 0.785 487 P CB 0.624 32.285 31.700 -0.065 0.000 0.923 488 S N -0.030 115.593 115.700 -0.128 0.000 2.634 488 S HA 0.129 4.599 4.470 -0.000 0.000 0.261 488 S C 1.493 175.947 174.600 -0.243 0.000 1.271 488 S CA -0.685 57.415 58.200 -0.168 0.000 0.985 488 S CB -0.091 63.011 63.200 -0.163 0.000 0.968 488 S HN 0.217 nan 8.310 nan 0.000 0.568 489 V N 2.435 122.143 119.914 -0.344 0.000 2.295 489 V HA -0.071 4.049 4.120 -0.000 0.000 0.246 489 V C -0.435 175.240 176.094 -0.698 0.000 1.049 489 V CA 1.852 63.868 62.300 -0.473 0.000 1.024 489 V CB -1.833 29.706 31.823 -0.472 0.000 0.648 489 V HN 0.794 nan 8.190 nan 0.000 0.447 490 P HA -0.134 nan 4.420 nan 0.000 0.216 490 P C 1.800 178.889 177.300 -0.352 0.000 1.153 490 P CA 2.069 64.716 63.100 -0.756 0.000 0.848 490 P CB -0.345 31.028 31.700 -0.545 0.000 0.787 491 G N 0.423 109.067 108.800 -0.261 0.000 2.442 491 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.219 491 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.219 491 G C 1.582 176.403 174.900 -0.132 0.000 1.141 491 G CA 0.713 45.722 45.100 -0.152 0.000 0.763 491 G HN 0.263 nan 8.290 nan 0.000 0.554 492 L N 0.227 121.355 121.223 -0.159 0.000 2.027 492 L HA 0.158 4.498 4.340 -0.000 0.000 0.206 492 L C 2.728 179.533 176.870 -0.109 0.000 1.074 492 L CA 1.183 55.954 54.840 -0.115 0.000 0.745 492 L CB -0.278 41.715 42.059 -0.110 0.000 0.898 492 L HN 0.175 nan 8.230 nan 0.000 0.433 493 L N -0.737 120.391 121.223 -0.159 0.000 2.079 493 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 493 L C 2.692 179.516 176.870 -0.077 0.000 1.081 493 L CA 1.294 56.062 54.840 -0.120 0.000 0.752 493 L CB -0.510 41.447 42.059 -0.169 0.000 0.896 493 L HN 0.280 nan 8.230 nan 0.000 0.433 494 R N -0.425 120.023 120.500 -0.086 0.000 2.235 494 R HA -0.074 4.266 4.340 -0.000 0.000 0.213 494 R C 1.801 178.079 176.300 -0.037 0.000 1.059 494 R CA 0.600 56.671 56.100 -0.050 0.000 0.997 494 R CB 0.090 30.361 30.300 -0.048 0.000 0.884 494 R HN 0.219 nan 8.270 nan 0.000 0.462 495 L N -0.343 120.854 121.223 -0.044 0.000 2.592 495 L HA 0.094 4.434 4.340 -0.000 0.000 0.227 495 L C 1.232 178.088 176.870 -0.022 0.000 1.127 495 L CA 0.779 55.601 54.840 -0.030 0.000 0.884 495 L CB 0.468 42.508 42.059 -0.031 0.000 1.065 495 L HN 0.075 nan 8.230 nan 0.000 0.457 496 I N -1.877 118.679 120.570 -0.024 0.000 3.854 496 I HA 0.104 4.274 4.170 -0.000 0.000 0.312 496 I C 2.185 178.297 176.117 -0.008 0.000 1.273 496 I CA 0.618 61.909 61.300 -0.015 0.000 1.298 496 I CB -0.018 37.972 38.000 -0.016 0.000 1.071 496 I HN 0.144 nan 8.210 nan 0.000 0.428 497 G N 0.219 109.013 108.800 -0.010 0.000 2.539 497 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.215 497 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.215 497 G C 1.511 176.410 174.900 -0.003 0.000 1.141 497 G CA 0.169 45.267 45.100 -0.003 0.000 0.806 497 G HN 0.193 nan 8.290 nan 0.000 0.533 498 L N 0.356 121.575 121.223 -0.006 0.000 2.249 498 L HA 0.158 4.498 4.340 -0.000 0.000 0.207 498 L C 2.563 179.431 176.870 -0.004 0.000 1.090 498 L CA 1.158 55.995 54.840 -0.005 0.000 0.802 498 L CB 0.222 42.276 42.059 -0.008 0.000 0.947 498 L HN 0.062 nan 8.230 nan 0.000 0.453 499 T N -2.026 112.525 114.554 -0.005 0.000 3.129 499 T HA -0.018 4.332 4.350 -0.000 0.000 0.251 499 T C 1.589 176.289 174.700 -0.001 0.000 1.117 499 T CA 0.920 63.019 62.100 -0.003 0.000 1.034 499 T CB 0.052 68.917 68.868 -0.004 0.000 0.968 499 T HN 0.236 nan 8.240 nan 0.000 0.526 500 T N 1.285 115.838 114.554 -0.001 0.000 2.953 500 T HA 0.345 4.695 4.350 -0.000 0.000 0.247 500 T C 1.137 175.838 174.700 0.002 0.000 1.029 500 T CA 0.830 62.931 62.100 0.001 0.000 1.144 500 T CB -0.170 68.700 68.868 0.003 0.000 0.870 500 T HN 0.480 nan 8.240 nan 0.000 0.446 501 I N 0.000 120.571 120.570 0.002 0.000 2.984 501 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 501 I CA 0.000 61.301 61.300 0.002 0.000 1.566 501 I CB 0.000 38.002 38.000 0.003 0.000 1.214 501 I HN 0.000 nan 8.210 nan 0.000 0.494