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 2vdh_1_H DATA FIRST_RESID 11 DATA SEQUENCE AGFKAGVKDY RLTYYTPDYV VRDTDILAAF RMTPQPGVPP EECGAAVAAE DATA SEQUENCE SSTGTWTTVW TDGLTSLDRY KGRCYDIEPV PGEDNQYIAY VAYXIDLFEE DATA SEQUENCE GSVTNMFTSI VGNVFGFKAL RALRLEDLRI PPAYVKTFVG XPHGIQVERD DATA SEQUENCE KLNKYGRGLL GSTIKPKLGL SAKNYGRAVY ECLRGGLDFT XDDENVNSQP DATA SEQUENCE FMRWRDRFLF VAEAIYKAQA ETGEVKGHYL NATAGTCEEM MKRAVXAKEL DATA SEQUENCE GVPIIMHDYL TGGFTANTSL AIYCRDNGLL LHIHRAMHAV IDRQRNHGIH DATA SEQUENCE FRVLAKALRM SGGDHLHSGT VVGKLEGERE VTLGFVDLMR DDYVEKDRSR DATA SEQUENCE GIYFTQDWXS MPGVMPVASG GIHVWHMPAL VEIFGDDACL QFGGGTLGHP DATA SEQUENCE WGNAPGAAAN RVALEACTQA RNEGRDLARE GGDVIRSAcK WSPELAAAcE DATA SEQUENCE VWKEIKFEFD TIDKL 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.621 177.584 0.061 0.000 1.274 11 A CA 0.000 52.059 52.037 0.036 0.000 0.836 11 A CB 0.000 19.018 19.000 0.030 0.000 0.831 12 G N 0.315 109.148 108.800 0.055 0.000 2.544 12 G HA2 0.495 4.534 3.960 0.132 0.000 0.242 12 G HA3 0.495 4.534 3.960 0.132 0.000 0.242 12 G C -0.066 174.916 174.900 0.136 0.000 1.247 12 G CA -0.217 44.933 45.100 0.082 0.000 0.840 12 G HN 1.475 nan 8.290 nan 0.000 0.578 13 F N 1.626 121.594 119.950 0.030 0.000 2.506 13 F HA 0.358 4.964 4.527 0.132 0.000 0.371 13 F C 0.496 176.310 175.800 0.024 0.000 1.078 13 F CA -0.623 57.406 58.000 0.048 0.000 1.195 13 F CB 0.746 39.800 39.000 0.091 0.000 1.099 13 F HN 0.212 nan 8.300 nan 0.000 0.548 14 K N 6.413 126.584 120.400 -0.382 0.000 2.425 14 K HA 0.602 5.001 4.320 0.132 0.000 0.259 14 K C -0.832 175.367 176.600 -0.668 0.000 0.978 14 K CA -0.657 55.316 56.287 -0.523 0.000 0.883 14 K CB 1.117 33.493 32.500 -0.208 0.000 1.110 14 K HN 0.824 nan 8.250 nan 0.000 0.436 15 A N 2.595 124.879 122.820 -0.895 0.000 2.425 15 A HA 0.627 5.026 4.320 0.132 0.000 0.249 15 A C 0.412 177.870 177.584 -0.209 0.000 1.084 15 A CA 0.793 52.541 52.037 -0.482 0.000 0.781 15 A CB 0.225 19.025 19.000 -0.332 0.000 1.019 15 A HN 0.947 nan 8.150 nan 0.000 0.490 16 G N -0.647 108.080 108.800 -0.121 0.000 2.347 16 G HA2 0.355 4.394 3.960 0.132 0.000 0.477 16 G HA3 0.355 4.394 3.960 0.132 0.000 0.477 16 G C -1.103 173.734 174.900 -0.105 0.000 1.349 16 G CA -0.395 44.648 45.100 -0.095 0.000 1.000 16 G HN 1.350 nan 8.290 nan 0.000 0.605 17 V N 1.691 121.567 119.914 -0.062 0.000 2.432 17 V HA 0.622 4.821 4.120 0.132 0.000 0.275 17 V C 0.680 176.744 176.094 -0.050 0.000 1.043 17 V CA 0.316 62.583 62.300 -0.054 0.000 0.925 17 V CB 1.054 32.913 31.823 0.060 0.000 0.985 17 V HN 1.017 nan 8.190 nan 0.000 0.466 18 K N 2.199 122.549 120.400 -0.083 0.000 2.378 18 K HA 0.639 5.038 4.320 0.132 0.000 0.244 18 K C -1.233 175.309 176.600 -0.097 0.000 1.039 18 K CA -1.082 55.167 56.287 -0.063 0.000 0.863 18 K CB 1.531 34.005 32.500 -0.044 0.000 1.326 18 K HN 0.318 nan 8.250 nan 0.000 0.460 19 D N 0.647 121.023 120.400 -0.041 0.000 2.443 19 D HA 0.028 4.747 4.640 0.132 0.000 0.239 19 D C 0.594 176.906 176.300 0.020 0.000 1.136 19 D CA 0.180 54.173 54.000 -0.011 0.000 0.879 19 D CB 0.229 41.053 40.800 0.040 0.000 1.195 19 D HN 0.449 nan 8.370 nan 0.000 0.443 20 Y N 1.068 121.427 120.300 0.098 0.000 2.293 20 Y HA -0.167 4.462 4.550 0.132 0.000 0.291 20 Y C 2.370 178.394 175.900 0.207 0.000 1.137 20 Y CA 1.065 59.266 58.100 0.168 0.000 1.202 20 Y CB -0.222 38.271 38.460 0.056 0.000 0.990 20 Y HN 0.446 nan 8.280 nan 0.000 0.537 21 R N 0.529 121.193 120.500 0.274 0.000 2.249 21 R HA -0.138 4.281 4.340 0.132 0.000 0.230 21 R C 1.481 177.897 176.300 0.194 0.000 1.121 21 R CA 1.556 57.788 56.100 0.221 0.000 0.997 21 R CB -0.997 29.369 30.300 0.109 0.000 0.867 21 R HN 0.364 nan 8.270 nan 0.000 0.465 22 L N 0.539 121.842 121.223 0.133 0.000 2.291 22 L HA -0.015 4.404 4.340 0.132 0.000 0.214 22 L C 1.435 178.311 176.870 0.009 0.000 1.120 22 L CA 1.239 56.119 54.840 0.067 0.000 0.799 22 L CB -0.083 41.999 42.059 0.038 0.000 0.925 22 L HN 0.291 nan 8.230 nan 0.000 0.446 23 T N -3.005 111.542 114.554 -0.012 0.000 3.026 23 T HA 0.054 4.483 4.350 0.132 0.000 0.245 23 T C 1.019 175.496 174.700 -0.371 0.000 1.004 23 T CA 0.313 62.246 62.100 -0.279 0.000 1.069 23 T CB 0.129 68.680 68.868 -0.528 0.000 1.005 23 T HN 0.110 nan 8.240 nan 0.000 0.472 24 Y N -0.330 120.013 120.300 0.071 0.000 2.467 24 Y HA 0.416 5.045 4.550 0.132 0.000 0.250 24 Y C 0.022 175.972 175.900 0.084 0.000 1.155 24 Y CA -1.178 56.946 58.100 0.041 0.000 1.249 24 Y CB 0.446 38.928 38.460 0.036 0.000 1.146 24 Y HN 0.172 nan 8.280 nan 0.000 0.524 25 Y N 2.276 122.627 120.300 0.085 0.000 2.434 25 Y HA 0.406 5.035 4.550 0.131 0.000 0.341 25 Y C 0.038 175.956 175.900 0.031 0.000 0.965 25 Y CA -1.500 56.628 58.100 0.047 0.000 1.205 25 Y CB 0.616 39.098 38.460 0.036 0.000 1.121 25 Y HN 0.032 nan 8.280 nan 0.000 0.507 26 T N 5.533 119.914 114.554 -0.289 0.000 3.327 26 T HA 0.291 4.721 4.350 0.132 0.000 0.373 26 T C -2.358 172.192 174.700 -0.250 0.000 1.589 26 T CA -1.882 60.067 62.100 -0.251 0.000 1.497 26 T CB 1.051 69.848 68.868 -0.118 0.000 1.032 26 T HN 0.460 nan 8.240 nan 0.000 0.640 27 P HA 0.081 nan 4.420 nan 0.000 0.234 27 P C 0.226 177.492 177.300 -0.057 0.000 1.167 27 P CA 0.625 63.551 63.100 -0.291 0.000 0.763 27 P CB 0.248 31.713 31.700 -0.390 0.000 0.835 28 D N -1.803 118.573 120.400 -0.040 0.000 2.363 28 D HA 0.011 4.730 4.640 0.132 0.000 0.214 28 D C 0.227 176.549 176.300 0.038 0.000 1.093 28 D CA -0.326 53.674 54.000 -0.000 0.000 0.837 28 D CB -0.342 40.447 40.800 -0.018 0.000 0.948 28 D HN 0.193 nan 8.370 nan 0.000 0.507 29 Y N 1.848 122.116 120.300 -0.053 0.000 2.465 29 Y HA 0.145 4.774 4.550 0.131 0.000 0.331 29 Y C -0.168 175.668 175.900 -0.107 0.000 1.102 29 Y CA -0.254 57.804 58.100 -0.071 0.000 1.358 29 Y CB 0.638 39.063 38.460 -0.058 0.000 1.213 29 Y HN -0.333 nan 8.280 nan 0.000 0.525 30 V N 8.663 128.158 119.914 -0.698 0.000 2.364 30 V HA 0.192 4.391 4.120 0.132 0.000 0.272 30 V C -0.200 175.263 176.094 -1.051 0.000 1.036 30 V CA -0.767 61.154 62.300 -0.632 0.000 0.880 30 V CB 0.695 32.296 31.823 -0.370 0.000 0.991 30 V HN 0.736 nan 8.190 nan 0.000 0.460 31 V N 4.386 123.829 119.914 -0.786 0.000 2.872 31 V HA 0.381 4.580 4.120 0.132 0.000 0.307 31 V C 0.474 176.344 176.094 -0.372 0.000 1.072 31 V CA -0.481 61.459 62.300 -0.600 0.000 1.148 31 V CB 0.159 31.709 31.823 -0.455 0.000 0.954 31 V HN 0.836 nan 8.190 nan 0.000 0.490 32 R N 2.572 122.946 120.500 -0.211 0.000 2.528 32 R HA 0.323 4.743 4.340 0.132 0.000 0.271 32 R C 0.288 176.537 176.300 -0.085 0.000 1.056 32 R CA -0.534 55.494 56.100 -0.120 0.000 1.117 32 R CB 0.614 30.890 30.300 -0.041 0.000 1.085 32 R HN 0.773 nan 8.270 nan 0.000 0.530 33 D N 0.325 120.687 120.400 -0.064 0.000 2.348 33 D HA -0.090 4.629 4.640 0.132 0.000 0.216 33 D C 1.412 177.694 176.300 -0.030 0.000 0.970 33 D CA 1.274 55.245 54.000 -0.047 0.000 0.889 33 D CB 0.134 40.915 40.800 -0.032 0.000 0.912 33 D HN 0.632 nan 8.370 nan 0.000 0.524 34 T N -2.777 111.769 114.554 -0.014 0.000 3.060 34 T HA 0.033 4.462 4.350 0.132 0.000 0.249 34 T C 0.527 175.233 174.700 0.010 0.000 1.079 34 T CA -0.481 61.625 62.100 0.009 0.000 1.013 34 T CB 0.306 69.193 68.868 0.030 0.000 0.975 34 T HN -0.241 nan 8.240 nan 0.000 0.518 35 D N 1.750 122.154 120.400 0.005 0.000 2.414 35 D HA 0.322 5.041 4.640 0.132 0.000 0.242 35 D C -0.212 176.076 176.300 -0.020 0.000 1.129 35 D CA -0.366 53.656 54.000 0.037 0.000 0.885 35 D CB 0.601 41.432 40.800 0.053 0.000 1.198 35 D HN 0.193 nan 8.370 nan 0.000 0.437 36 I N 2.172 122.752 120.570 0.017 0.000 2.371 36 I HA 0.143 4.392 4.170 0.132 0.000 0.290 36 I C 0.062 176.212 176.117 0.055 0.000 1.028 36 I CA -0.145 61.101 61.300 -0.090 0.000 1.345 36 I CB 0.536 38.343 38.000 -0.322 0.000 1.407 36 I HN 0.067 nan 8.210 nan 0.000 0.501 37 L N 6.076 127.203 121.223 -0.160 0.000 2.325 37 L HA 0.874 5.293 4.340 0.132 0.000 0.278 37 L C -0.044 176.733 176.870 -0.156 0.000 1.023 37 L CA -0.775 53.965 54.840 -0.165 0.000 0.811 37 L CB 1.514 43.240 42.059 -0.556 0.000 1.249 37 L HN 0.661 nan 8.230 nan 0.000 0.431 38 A N 2.062 124.992 122.820 0.183 0.000 2.355 38 A HA 0.866 5.265 4.320 0.132 0.000 0.317 38 A C -0.617 177.036 177.584 0.115 0.000 1.094 38 A CA -0.542 51.547 52.037 0.086 0.000 0.764 38 A CB 1.666 20.665 19.000 -0.001 0.000 1.230 38 A HN 0.755 nan 8.150 nan 0.000 0.448 39 A N 1.955 124.709 122.820 -0.111 0.000 2.267 39 A HA 0.711 5.110 4.320 0.132 0.000 0.315 39 A C -1.177 176.053 177.584 -0.591 0.000 1.297 39 A CA -0.266 51.480 52.037 -0.485 0.000 0.865 39 A CB -0.217 18.323 19.000 -0.765 0.000 1.165 39 A HN 0.620 nan 8.150 nan 0.000 0.513 40 F N 1.714 121.463 119.950 -0.334 0.000 2.411 40 F HA 0.432 5.039 4.527 0.134 0.000 0.352 40 F C 0.947 176.603 175.800 -0.240 0.000 1.123 40 F CA -0.318 57.528 58.000 -0.257 0.000 1.044 40 F CB 1.555 40.414 39.000 -0.235 0.000 1.135 40 F HN 0.610 nan 8.300 nan 0.000 0.461 41 R N 5.423 125.910 120.500 -0.022 0.000 2.242 41 R HA 0.406 4.825 4.340 0.132 0.000 0.334 41 R C -0.836 175.479 176.300 0.024 0.000 1.071 41 R CA -0.171 55.929 56.100 0.001 0.000 0.922 41 R CB 0.457 30.759 30.300 0.003 0.000 1.023 41 R HN 0.834 nan 8.270 nan 0.000 0.458 42 M N 3.617 123.241 119.600 0.040 0.000 2.383 42 M HA 0.303 4.862 4.480 0.132 0.000 0.325 42 M C -1.235 175.118 176.300 0.089 0.000 1.092 42 M CA -0.309 55.003 55.300 0.019 0.000 0.961 42 M CB 2.323 34.916 32.600 -0.012 0.000 1.672 42 M HN 0.454 nan 8.290 nan 0.000 0.438 43 T N 5.945 120.537 114.554 0.063 0.000 2.977 43 T HA 0.462 4.891 4.350 0.132 0.000 0.346 43 T C -2.654 172.088 174.700 0.070 0.000 1.140 43 T CA -1.101 61.052 62.100 0.088 0.000 1.040 43 T CB 0.810 69.721 68.868 0.071 0.000 1.046 43 T HN 0.420 nan 8.240 nan 0.000 0.494 44 P HA 0.170 nan 4.420 nan 0.000 0.272 44 P C 0.077 177.404 177.300 0.046 0.000 1.230 44 P CA -0.642 62.481 63.100 0.037 0.000 0.788 44 P CB 0.584 32.293 31.700 0.014 0.000 0.949 45 Q N 1.667 121.486 119.800 0.032 0.000 2.394 45 Q HA 0.172 4.591 4.340 0.132 0.000 0.248 45 Q C -1.916 174.102 176.000 0.031 0.000 0.992 45 Q CA -1.413 54.410 55.803 0.032 0.000 0.888 45 Q CB -0.635 28.121 28.738 0.030 0.000 1.257 45 Q HN 0.355 nan 8.270 nan 0.000 0.462 46 P HA -0.063 nan 4.420 nan 0.000 0.262 46 P C 0.524 177.836 177.300 0.020 0.000 1.182 46 P CA 0.977 64.093 63.100 0.027 0.000 0.761 46 P CB 0.252 31.966 31.700 0.023 0.000 0.795 47 G N 1.512 110.322 108.800 0.017 0.000 2.176 47 G HA2 -0.198 3.841 3.960 0.132 0.000 0.253 47 G HA3 -0.198 3.841 3.960 0.132 0.000 0.253 47 G C -0.113 174.789 174.900 0.004 0.000 0.979 47 G CA -0.088 45.018 45.100 0.011 0.000 0.641 47 G HN 0.542 nan 8.290 nan 0.000 0.530 48 V N 2.453 122.367 119.914 -0.001 0.000 2.328 48 V HA 0.450 4.649 4.120 0.132 0.000 0.278 48 V C -1.573 174.486 176.094 -0.059 0.000 1.021 48 V CA -1.639 60.651 62.300 -0.017 0.000 0.838 48 V CB 1.389 33.208 31.823 -0.007 0.000 0.999 48 V HN 0.126 nan 8.190 nan 0.000 0.447 49 P HA 0.150 nan 4.420 nan 0.000 0.267 49 P C -2.043 175.109 177.300 -0.246 0.000 1.200 49 P CA -1.092 61.920 63.100 -0.147 0.000 0.772 49 P CB 0.188 31.810 31.700 -0.130 0.000 0.855 50 P HA -0.192 nan 4.420 nan 0.000 0.216 50 P C 1.063 178.088 177.300 -0.458 0.000 1.150 50 P CA 1.534 64.279 63.100 -0.591 0.000 0.843 50 P CB 0.038 31.129 31.700 -1.015 0.000 0.787 51 E N -0.596 119.313 120.200 -0.484 0.000 2.110 51 E HA -0.206 4.223 4.350 0.132 0.000 0.193 51 E C 2.009 178.356 176.600 -0.422 0.000 0.988 51 E CA 1.123 57.111 56.400 -0.685 0.000 0.804 51 E CB -0.569 28.614 29.700 -0.863 0.000 0.745 51 E HN 0.284 nan 8.360 nan 0.000 0.458 52 E N -0.054 119.996 120.200 -0.251 0.000 2.112 52 E HA -0.100 4.329 4.350 0.132 0.000 0.190 52 E C 1.834 178.358 176.600 -0.126 0.000 0.979 52 E CA 0.842 57.180 56.400 -0.103 0.000 0.814 52 E CB -0.519 29.161 29.700 -0.033 0.000 0.762 52 E HN 0.279 nan 8.360 nan 0.000 0.460 53 C N -0.208 118.980 119.300 -0.186 0.000 2.446 53 C HA 0.075 4.614 4.460 0.132 0.000 0.277 53 C C 2.651 177.462 174.990 -0.298 0.000 1.275 53 C CA 1.347 60.231 59.018 -0.224 0.000 1.727 53 C CB -1.381 26.240 27.740 -0.198 0.000 2.010 53 C HN 0.649 nan 8.230 nan 0.000 0.486 54 G N -0.063 108.576 108.800 -0.269 0.000 2.418 54 G HA2 -0.062 3.977 3.960 0.132 0.000 0.217 54 G HA3 -0.062 3.977 3.960 0.132 0.000 0.217 54 G C 1.956 176.724 174.900 -0.220 0.000 1.158 54 G CA 1.068 46.026 45.100 -0.237 0.000 0.771 54 G HN 0.701 nan 8.290 nan 0.000 0.545 55 A N 1.115 123.845 122.820 -0.150 0.000 1.933 55 A HA 0.265 4.664 4.320 0.132 0.000 0.218 55 A C 2.800 180.182 177.584 -0.336 0.000 1.175 55 A CA 2.227 54.228 52.037 -0.060 0.000 0.628 55 A CB -0.719 18.356 19.000 0.124 0.000 0.814 55 A HN 0.771 nan 8.150 nan 0.000 0.444 56 A N -0.554 121.932 122.820 -0.557 0.000 1.902 56 A HA 0.011 4.410 4.320 0.132 0.000 0.217 56 A C 2.228 179.203 177.584 -1.016 0.000 1.181 56 A CA 1.734 53.060 52.037 -1.185 0.000 0.623 56 A CB -0.932 17.492 19.000 -0.959 0.000 0.818 56 A HN 0.375 nan 8.150 nan 0.000 0.443 57 V N -0.072 119.388 119.914 -0.756 0.000 2.287 57 V HA -0.275 3.924 4.120 0.132 0.000 0.248 57 V C 3.073 178.838 176.094 -0.549 0.000 1.053 57 V CA 2.061 63.919 62.300 -0.736 0.000 1.027 57 V CB -1.271 30.053 31.823 -0.832 0.000 0.646 57 V HN 0.622 nan 8.190 nan 0.000 0.447 58 A N -0.151 122.412 122.820 -0.427 0.000 1.902 58 A HA -0.120 4.279 4.320 0.132 0.000 0.217 58 A C 2.420 179.780 177.584 -0.374 0.000 1.181 58 A CA 2.205 54.067 52.037 -0.290 0.000 0.623 58 A CB -0.816 18.091 19.000 -0.155 0.000 0.818 58 A HN 0.575 nan 8.150 nan 0.000 0.443 59 A N -0.460 121.939 122.820 -0.703 0.000 1.858 59 A HA -0.130 4.269 4.320 0.132 0.000 0.216 59 A C 1.857 179.125 177.584 -0.526 0.000 1.190 59 A CA 1.549 52.928 52.037 -1.096 0.000 0.617 59 A CB -0.399 17.798 19.000 -1.338 0.000 0.827 59 A HN 0.477 nan 8.150 nan 0.000 0.443 60 E N 0.349 120.261 120.200 -0.480 0.000 2.502 60 E HA -0.023 4.406 4.350 0.132 0.000 0.194 60 E C 1.316 177.838 176.600 -0.130 0.000 1.062 60 E CA 0.839 57.086 56.400 -0.255 0.000 0.867 60 E CB -0.039 29.448 29.700 -0.354 0.000 0.888 60 E HN 0.709 nan 8.360 nan 0.000 0.510 61 S N -0.805 114.827 115.700 -0.113 0.000 2.568 61 S HA 0.138 4.687 4.470 0.132 0.000 0.232 61 S C 1.333 176.012 174.600 0.131 0.000 0.975 61 S CA 0.235 58.466 58.200 0.052 0.000 0.949 61 S CB 0.307 63.603 63.200 0.160 0.000 0.829 61 S HN 0.148 nan 8.310 nan 0.000 0.479 62 S N 1.461 117.190 115.700 0.049 0.000 4.640 62 S HA 0.160 4.709 4.470 0.132 0.000 0.157 62 S C 1.321 175.934 174.600 0.022 0.000 0.963 62 S CA 0.581 58.826 58.200 0.075 0.000 1.235 62 S CB -0.245 63.045 63.200 0.150 0.000 1.848 62 S HN 0.503 nan 8.310 nan 0.000 0.751 63 T N -0.864 113.717 114.554 0.045 0.000 2.975 63 T HA 0.506 4.935 4.350 0.132 0.000 0.261 63 T C 0.772 175.514 174.700 0.070 0.000 0.984 63 T CA 0.379 62.522 62.100 0.071 0.000 0.911 63 T CB 0.240 69.203 68.868 0.159 0.000 1.127 63 T HN 0.764 nan 8.240 nan 0.000 0.514 64 G N 0.189 108.992 108.800 0.005 0.000 2.441 64 G HA2 0.579 4.618 3.960 0.132 0.000 0.334 64 G HA3 0.579 4.618 3.960 0.132 0.000 0.334 64 G C -0.925 174.027 174.900 0.087 0.000 1.161 64 G CA -0.341 44.788 45.100 0.049 0.000 0.935 64 G HN 0.247 nan 8.290 nan 0.000 0.488 65 T N -0.985 113.652 114.554 0.138 0.000 2.645 65 T HA 0.431 4.860 4.350 0.132 0.000 0.273 65 T C 0.645 175.478 174.700 0.221 0.000 0.960 65 T CA -0.482 61.746 62.100 0.213 0.000 1.051 65 T CB 0.791 69.737 68.868 0.130 0.000 1.366 65 T HN 0.673 nan 8.240 nan 0.000 0.536 66 W N 0.640 122.031 121.300 0.151 0.000 2.678 66 W HA 0.306 5.045 4.660 0.131 0.000 0.256 66 W C 0.313 176.801 176.519 -0.053 0.000 1.280 66 W CA 0.360 57.747 57.345 0.070 0.000 1.345 66 W CB -1.020 28.504 29.460 0.107 0.000 1.118 66 W HN 0.529 nan 8.180 nan 0.000 0.629 67 T N 0.869 114.978 114.554 -0.742 0.000 2.883 67 T HA 0.329 4.758 4.350 0.132 0.000 0.301 67 T C -0.492 173.977 174.700 -0.385 0.000 1.158 67 T CA -0.319 61.358 62.100 -0.706 0.000 1.007 67 T CB 1.856 69.929 68.868 -1.324 0.000 1.186 67 T HN -0.223 nan 8.240 nan 0.000 0.499 68 T N 2.663 117.103 114.554 -0.190 0.000 2.870 68 T HA 0.441 4.870 4.350 0.132 0.000 0.300 68 T C 0.261 175.013 174.700 0.087 0.000 0.989 68 T CA -0.345 61.752 62.100 -0.006 0.000 1.139 68 T CB 0.114 69.030 68.868 0.080 0.000 0.920 68 T HN 0.654 nan 8.240 nan 0.000 0.537 69 V N 3.139 123.063 119.914 0.016 0.000 2.547 69 V HA 0.486 4.685 4.120 0.132 0.000 0.299 69 V C 1.191 177.133 176.094 -0.253 0.000 1.040 69 V CA -1.141 61.087 62.300 -0.120 0.000 0.913 69 V CB 1.288 32.962 31.823 -0.249 0.000 0.992 69 V HN 1.050 nan 8.190 nan 0.000 0.449 70 W N 2.439 123.295 121.300 -0.740 0.000 2.467 70 W HA -0.082 4.658 4.660 0.133 0.000 0.275 70 W C 1.436 177.711 176.519 -0.406 0.000 1.239 70 W CA 1.354 58.096 57.345 -1.005 0.000 1.266 70 W CB -1.582 26.963 29.460 -1.526 0.000 1.112 70 W HN 0.748 nan 8.180 nan 0.000 0.576 71 T N -0.912 113.012 114.554 -1.051 0.000 2.962 71 T HA -0.203 4.226 4.350 0.132 0.000 0.270 71 T C 1.122 175.592 174.700 -0.383 0.000 1.088 71 T CA 1.538 63.053 62.100 -0.975 0.000 1.127 71 T CB -0.612 67.605 68.868 -1.085 0.000 0.883 71 T HN -0.085 nan 8.240 nan 0.000 0.493 72 D N 2.151 122.403 120.400 -0.247 0.000 2.172 72 D HA -0.071 4.648 4.640 0.132 0.000 0.196 72 D C 2.336 178.616 176.300 -0.034 0.000 0.999 72 D CA 1.523 55.465 54.000 -0.097 0.000 0.856 72 D CB -0.942 39.836 40.800 -0.038 0.000 0.934 72 D HN 0.604 nan 8.370 nan 0.000 0.453 73 G N 0.092 108.891 108.800 -0.002 0.000 2.509 73 G HA2 -0.134 3.905 3.960 0.132 0.000 0.218 73 G HA3 -0.134 3.905 3.960 0.132 0.000 0.218 73 G C 1.626 176.555 174.900 0.048 0.000 1.124 73 G CA 0.033 45.163 45.100 0.049 0.000 0.776 73 G HN 0.277 nan 8.290 nan 0.000 0.547 74 L N -0.257 120.981 121.223 0.025 0.000 2.395 74 L HA 0.142 4.562 4.340 0.132 0.000 0.218 74 L C 1.732 178.614 176.870 0.020 0.000 1.130 74 L CA 0.488 55.345 54.840 0.028 0.000 0.826 74 L CB -0.048 42.014 42.059 0.005 0.000 0.941 74 L HN 0.214 nan 8.230 nan 0.000 0.451 75 T N -2.356 112.208 114.554 0.018 0.000 2.762 75 T HA 0.286 4.715 4.350 0.132 0.000 0.272 75 T C -0.376 174.378 174.700 0.090 0.000 0.982 75 T CA -0.465 61.676 62.100 0.069 0.000 1.013 75 T CB 1.945 70.846 68.868 0.055 0.000 1.309 75 T HN -0.122 nan 8.240 nan 0.000 0.572 76 S N 1.714 117.509 115.700 0.158 0.000 2.577 76 S HA 0.345 4.894 4.470 0.132 0.000 0.294 76 S C 0.921 175.573 174.600 0.087 0.000 1.161 76 S CA -0.708 57.533 58.200 0.069 0.000 1.143 76 S CB 0.194 63.385 63.200 -0.016 0.000 0.991 76 S HN 0.572 nan 8.310 nan 0.000 0.475 77 L N 4.273 125.529 121.223 0.055 0.000 2.079 77 L HA -0.019 4.400 4.340 0.132 0.000 0.210 77 L C 1.781 178.632 176.870 -0.032 0.000 1.081 77 L CA 1.973 56.837 54.840 0.040 0.000 0.752 77 L CB -0.495 41.554 42.059 -0.017 0.000 0.896 77 L HN 0.590 nan 8.230 nan 0.000 0.433 78 D N -0.959 119.395 120.400 -0.077 0.000 2.158 78 D HA -0.247 4.472 4.640 0.132 0.000 0.197 78 D C 2.305 178.519 176.300 -0.143 0.000 0.995 78 D CA 1.170 55.103 54.000 -0.112 0.000 0.846 78 D CB -0.121 40.625 40.800 -0.090 0.000 0.941 78 D HN 0.322 nan 8.370 nan 0.000 0.456 79 R N -0.858 119.514 120.500 -0.213 0.000 2.090 79 R HA -0.122 4.297 4.340 0.132 0.000 0.228 79 R C 1.416 177.458 176.300 -0.429 0.000 1.110 79 R CA 1.095 56.954 56.100 -0.401 0.000 0.973 79 R CB 0.024 29.920 30.300 -0.674 0.000 0.869 79 R HN 0.232 nan 8.270 nan 0.000 0.440 80 Y N 0.390 120.672 120.300 -0.030 0.000 2.462 80 Y HA 0.151 4.780 4.550 0.131 0.000 0.253 80 Y C 0.107 176.003 175.900 -0.007 0.000 1.095 80 Y CA -0.273 57.814 58.100 -0.021 0.000 1.283 80 Y CB 0.221 38.666 38.460 -0.024 0.000 1.138 80 Y HN -0.059 nan 8.280 nan 0.000 0.522 81 K N 1.236 121.703 120.400 0.110 0.000 2.401 81 K HA 0.333 4.732 4.320 0.132 0.000 0.278 81 K C 0.628 177.258 176.600 0.050 0.000 1.018 81 K CA 0.032 56.399 56.287 0.133 0.000 0.981 81 K CB 0.683 33.210 32.500 0.045 0.000 0.933 81 K HN 0.137 nan 8.250 nan 0.000 0.477 82 G N 2.678 111.526 108.800 0.080 0.000 2.544 82 G HA2 0.161 4.200 3.960 0.132 0.000 0.242 82 G HA3 0.161 4.200 3.960 0.132 0.000 0.242 82 G C -0.756 174.110 174.900 -0.057 0.000 1.247 82 G CA -0.803 44.218 45.100 -0.132 0.000 0.840 82 G HN 0.673 nan 8.290 nan 0.000 0.578 83 R N 0.350 120.748 120.500 -0.170 0.000 2.500 83 R HA 0.238 4.657 4.340 0.132 0.000 0.299 83 R C -1.024 175.304 176.300 0.046 0.000 1.038 83 R CA -0.640 55.404 56.100 -0.093 0.000 0.903 83 R CB 1.649 31.740 30.300 -0.348 0.000 1.177 83 R HN 0.535 nan 8.270 nan 0.000 0.455 84 C N 5.370 124.721 119.300 0.085 0.000 2.492 84 C HA 0.154 4.694 4.460 0.132 0.000 0.362 84 C C 1.112 176.204 174.990 0.170 0.000 1.207 84 C CA -0.369 58.723 59.018 0.124 0.000 1.626 84 C CB -1.241 26.597 27.740 0.163 0.000 2.239 84 C HN 0.967 nan 8.230 nan 0.000 0.547 85 Y N 1.873 122.259 120.300 0.144 0.000 2.467 85 Y HA 0.527 5.156 4.550 0.131 0.000 0.250 85 Y C 0.228 176.204 175.900 0.126 0.000 1.155 85 Y CA -0.438 57.725 58.100 0.103 0.000 1.249 85 Y CB 0.006 38.584 38.460 0.197 0.000 1.146 85 Y HN 0.518 nan 8.280 nan 0.000 0.524 86 D N 0.530 120.855 120.400 -0.124 0.000 2.787 86 D HA 0.431 5.150 4.640 0.132 0.000 0.215 86 D C -1.688 174.720 176.300 0.179 0.000 1.246 86 D CA -0.363 53.642 54.000 0.009 0.000 0.798 86 D CB 1.771 42.460 40.800 -0.185 0.000 1.649 86 D HN 0.185 nan 8.370 nan 0.000 0.507 87 I N 2.132 122.831 120.570 0.214 0.000 2.478 87 I HA 0.337 4.586 4.170 0.132 0.000 0.287 87 I C -0.396 175.857 176.117 0.227 0.000 1.042 87 I CA -0.657 60.767 61.300 0.207 0.000 1.067 87 I CB 2.150 40.203 38.000 0.088 0.000 1.233 87 I HN 0.197 nan 8.210 nan 0.000 0.431 88 E N 8.013 128.383 120.200 0.282 0.000 2.176 88 E HA 0.452 4.881 4.350 0.132 0.000 0.267 88 E C -2.488 174.253 176.600 0.236 0.000 0.893 88 E CA -2.110 54.440 56.400 0.250 0.000 0.761 88 E CB 2.141 32.034 29.700 0.321 0.000 1.133 88 E HN 0.218 nan 8.360 nan 0.000 0.409 89 P HA 0.042 nan 4.420 nan 0.000 0.275 89 P C -0.580 176.704 177.300 -0.025 0.000 1.228 89 P CA -0.313 62.813 63.100 0.044 0.000 0.786 89 P CB 0.970 32.693 31.700 0.038 0.000 0.927 90 V N 4.912 124.747 119.914 -0.131 0.000 2.383 90 V HA 0.225 4.425 4.120 0.132 0.000 0.275 90 V C -1.748 174.301 176.094 -0.075 0.000 1.036 90 V CA -1.748 60.507 62.300 -0.076 0.000 0.889 90 V CB 0.775 32.553 31.823 -0.076 0.000 0.985 90 V HN 0.578 nan 8.190 nan 0.000 0.459 91 P HA 0.265 nan 4.420 nan 0.000 0.271 91 P C 0.779 178.061 177.300 -0.030 0.000 1.226 91 P CA 0.743 63.824 63.100 -0.032 0.000 0.765 91 P CB 1.136 32.824 31.700 -0.020 0.000 0.835 92 G N 1.752 110.533 108.800 -0.031 0.000 2.176 92 G HA2 -0.144 3.895 3.960 0.132 0.000 0.232 92 G HA3 -0.144 3.895 3.960 0.132 0.000 0.232 92 G C -0.172 174.709 174.900 -0.032 0.000 0.986 92 G CA -0.333 44.753 45.100 -0.023 0.000 0.643 92 G HN 0.566 nan 8.290 nan 0.000 0.522 93 E N 0.259 120.424 120.200 -0.057 0.000 2.248 93 E HA 0.382 4.811 4.350 0.132 0.000 0.267 93 E C -0.130 176.407 176.600 -0.106 0.000 0.877 93 E CA -0.736 55.619 56.400 -0.075 0.000 0.759 93 E CB 1.576 31.221 29.700 -0.093 0.000 1.182 93 E HN 0.111 nan 8.360 nan 0.000 0.418 94 D N 0.755 121.108 120.400 -0.079 0.000 2.213 94 D HA -0.084 4.636 4.640 0.132 0.000 0.205 94 D C 0.705 176.943 176.300 -0.103 0.000 0.961 94 D CA 0.961 54.919 54.000 -0.069 0.000 0.853 94 D CB 0.385 41.169 40.800 -0.027 0.000 0.967 94 D HN 0.250 nan 8.370 nan 0.000 0.496 95 N N 0.014 118.645 118.700 -0.115 0.000 2.466 95 N HA 0.042 4.861 4.740 0.132 0.000 0.272 95 N C -1.124 174.307 175.510 -0.130 0.000 1.455 95 N CA -0.036 52.970 53.050 -0.073 0.000 0.875 95 N CB 0.606 39.111 38.487 0.030 0.000 1.372 95 N HN -0.064 nan 8.380 nan 0.000 0.492 96 Q N 0.316 119.902 119.800 -0.356 0.000 2.353 96 Q HA 0.416 4.835 4.340 0.132 0.000 0.268 96 Q C -1.515 174.169 176.000 -0.527 0.000 1.045 96 Q CA -0.681 54.966 55.803 -0.260 0.000 0.811 96 Q CB 1.971 30.637 28.738 -0.121 0.000 1.305 96 Q HN 0.236 nan 8.270 nan 0.000 0.447 97 Y N 1.155 121.455 120.300 -0.001 0.000 2.492 97 Y HA 0.407 5.035 4.550 0.131 0.000 0.346 97 Y C -0.413 175.480 175.900 -0.012 0.000 0.997 97 Y CA -1.077 57.023 58.100 0.001 0.000 1.025 97 Y CB 1.447 39.898 38.460 -0.015 0.000 1.263 97 Y HN 0.422 nan 8.280 nan 0.000 0.454 98 I N 2.926 123.584 120.570 0.148 0.000 2.297 98 I HA 0.429 4.678 4.170 0.132 0.000 0.291 98 I C 0.203 176.304 176.117 -0.027 0.000 1.033 98 I CA -0.613 60.689 61.300 0.004 0.000 1.253 98 I CB 0.320 38.316 38.000 -0.007 0.000 1.396 98 I HN 0.696 nan 8.210 nan 0.000 0.476 99 A N 7.418 130.194 122.820 -0.074 0.000 2.290 99 A HA 0.609 5.008 4.320 0.132 0.000 0.310 99 A C -1.159 176.337 177.584 -0.147 0.000 1.202 99 A CA -0.311 51.703 52.037 -0.039 0.000 0.837 99 A CB 0.280 19.261 19.000 -0.031 0.000 1.139 99 A HN 0.539 nan 8.150 nan 0.000 0.509 100 Y N 1.598 121.846 120.300 -0.087 0.000 2.331 100 Y HA 0.483 5.112 4.550 0.131 0.000 0.338 100 Y C 0.040 175.774 175.900 -0.277 0.000 0.976 100 Y CA -0.384 57.592 58.100 -0.207 0.000 1.137 100 Y CB 1.893 40.015 38.460 -0.564 0.000 1.172 100 Y HN 0.394 nan 8.280 nan 0.000 0.478 101 V N 3.132 123.166 119.914 0.200 0.000 2.540 101 V HA 0.807 5.006 4.120 0.132 0.000 0.302 101 V C -0.361 175.880 176.094 0.246 0.000 1.035 101 V CA -1.031 61.363 62.300 0.158 0.000 0.873 101 V CB 1.640 33.502 31.823 0.066 0.000 0.992 101 V HN 0.836 nan 8.190 nan 0.000 0.428 102 A N 4.295 127.211 122.820 0.160 0.000 2.318 102 A HA 0.889 5.288 4.320 0.132 0.000 0.324 102 A C -1.292 176.185 177.584 -0.177 0.000 1.170 102 A CA -0.354 51.739 52.037 0.093 0.000 0.810 102 A CB 0.621 19.700 19.000 0.132 0.000 1.198 102 A HN 0.731 nan 8.150 nan 0.000 0.484 106 D N 1.659 122.153 120.400 0.157 0.000 2.311 106 D HA -0.060 4.659 4.640 0.132 0.000 0.212 106 D C 1.984 178.325 176.300 0.069 0.000 0.972 106 D CA 1.276 55.367 54.000 0.153 0.000 0.887 106 D CB 0.011 40.957 40.800 0.243 0.000 0.915 106 D HN 0.441 nan 8.370 nan 0.000 0.497 107 L N -0.967 120.212 121.223 -0.073 0.000 2.478 107 L HA 0.032 4.451 4.340 0.132 0.000 0.223 107 L C 0.147 176.664 176.870 -0.588 0.000 1.140 107 L CA 0.253 54.843 54.840 -0.416 0.000 0.842 107 L CB -0.095 41.546 42.059 -0.698 0.000 0.953 107 L HN -0.109 nan 8.230 nan 0.000 0.452 108 F N -0.411 119.505 119.950 -0.057 0.000 2.480 108 F HA 0.305 4.913 4.527 0.134 0.000 0.329 108 F C 0.614 176.448 175.800 0.057 0.000 1.091 108 F CA -1.130 56.833 58.000 -0.062 0.000 0.972 108 F CB 1.130 39.925 39.000 -0.342 0.000 1.150 108 F HN -0.196 nan 8.300 nan 0.000 0.467 109 E N 1.922 122.289 120.200 0.279 0.000 2.257 109 E HA 0.119 4.548 4.350 0.132 0.000 0.278 109 E C -0.761 175.984 176.600 0.240 0.000 1.049 109 E CA -0.530 55.986 56.400 0.193 0.000 0.876 109 E CB 0.517 30.285 29.700 0.114 0.000 1.035 109 E HN 0.504 nan 8.360 nan 0.000 0.419 110 E N 2.629 122.912 120.200 0.138 0.000 2.529 110 E HA 0.111 4.540 4.350 0.132 0.000 0.259 110 E C 0.923 177.301 176.600 -0.371 0.000 0.966 110 E CA 1.356 57.728 56.400 -0.045 0.000 0.937 110 E CB 0.426 30.100 29.700 -0.044 0.000 0.923 110 E HN 0.812 nan 8.360 nan 0.000 0.468 111 G N 2.668 110.836 108.800 -1.052 0.000 2.166 111 G HA2 -0.334 3.705 3.960 0.132 0.000 0.260 111 G HA3 -0.334 3.705 3.960 0.132 0.000 0.260 111 G C 0.288 174.746 174.900 -0.738 0.000 0.986 111 G CA 0.505 44.739 45.100 -1.444 0.000 0.683 111 G HN 0.546 nan 8.290 nan 0.000 0.527 112 S N -0.595 114.917 115.700 -0.314 0.000 2.601 112 S HA 0.539 5.088 4.470 0.132 0.000 0.312 112 S C 1.470 176.248 174.600 0.297 0.000 1.107 112 S CA 0.081 58.330 58.200 0.082 0.000 1.129 112 S CB 1.332 64.583 63.200 0.085 0.000 0.982 112 S HN 0.543 nan 8.310 nan 0.000 0.469 113 V N 4.850 124.936 119.914 0.287 0.000 2.407 113 V HA -0.124 4.075 4.120 0.132 0.000 0.248 113 V C 2.603 178.642 176.094 -0.092 0.000 1.055 113 V CA 2.415 64.718 62.300 0.004 0.000 1.049 113 V CB -1.071 30.493 31.823 -0.431 0.000 0.662 113 V HN 0.849 nan 8.190 nan 0.000 0.455 114 T N 0.219 114.751 114.554 -0.036 0.000 2.653 114 T HA -0.298 4.131 4.350 0.132 0.000 0.268 114 T C 1.921 176.714 174.700 0.155 0.000 1.035 114 T CA 2.145 64.287 62.100 0.069 0.000 1.154 114 T CB -0.521 68.419 68.868 0.120 0.000 0.862 114 T HN 0.593 nan 8.240 nan 0.000 0.441 115 N N 0.365 119.173 118.700 0.180 0.000 2.142 115 N HA -0.077 4.742 4.740 0.132 0.000 0.186 115 N C 2.128 177.816 175.510 0.295 0.000 1.023 115 N CA 1.165 54.340 53.050 0.209 0.000 0.852 115 N CB -0.226 38.384 38.487 0.204 0.000 0.998 115 N HN 0.414 nan 8.380 nan 0.000 0.424 116 M N -0.174 119.652 119.600 0.376 0.000 2.065 116 M HA -0.193 4.366 4.480 0.132 0.000 0.259 116 M C 1.628 178.087 176.300 0.265 0.000 1.069 116 M CA 1.653 57.176 55.300 0.371 0.000 1.110 116 M CB -0.224 32.521 32.600 0.242 0.000 1.328 116 M HN 0.036 nan 8.290 nan 0.000 0.405 117 F N 0.554 120.517 119.950 0.022 0.000 2.126 117 F HA -0.201 4.405 4.527 0.132 0.000 0.299 117 F C 2.530 178.368 175.800 0.063 0.000 1.096 117 F CA 1.990 60.001 58.000 0.018 0.000 1.255 117 F CB -1.259 37.738 39.000 -0.004 0.000 0.997 117 F HN 0.203 nan 8.300 nan 0.000 0.479 118 T N -1.149 113.559 114.554 0.258 0.000 2.720 118 T HA -0.198 4.231 4.350 0.132 0.000 0.268 118 T C 2.326 177.095 174.700 0.115 0.000 1.037 118 T CA 1.732 63.932 62.100 0.167 0.000 1.144 118 T CB -0.484 68.464 68.868 0.134 0.000 0.864 118 T HN 0.165 nan 8.240 nan 0.000 0.444 119 S N 0.759 116.513 115.700 0.090 0.000 2.335 119 S HA 0.078 4.627 4.470 0.132 0.000 0.216 119 S C 2.073 176.697 174.600 0.040 0.000 1.032 119 S CA 0.868 59.081 58.200 0.022 0.000 1.000 119 S CB -0.338 62.811 63.200 -0.086 0.000 0.928 119 S HN 0.397 nan 8.310 nan 0.000 0.434 120 I N 1.435 122.008 120.570 0.005 0.000 2.315 120 I HA -0.072 4.177 4.170 0.132 0.000 0.248 120 I C 1.677 177.943 176.117 0.247 0.000 1.117 120 I CA 1.022 62.343 61.300 0.034 0.000 1.404 120 I CB -0.095 37.808 38.000 -0.161 0.000 1.071 120 I HN 0.261 nan 8.210 nan 0.000 0.419 121 V N -3.039 116.972 119.914 0.162 0.000 3.253 121 V HA 0.461 4.660 4.120 0.132 0.000 0.320 121 V C 1.675 177.894 176.094 0.209 0.000 1.442 121 V CA 0.289 62.751 62.300 0.271 0.000 1.097 121 V CB -0.405 31.391 31.823 -0.046 0.000 1.008 121 V HN 0.233 nan 8.190 nan 0.000 0.463 122 G N 1.938 110.848 108.800 0.182 0.000 2.511 122 G HA2 -0.211 3.828 3.960 0.132 0.000 0.216 122 G HA3 -0.211 3.828 3.960 0.132 0.000 0.216 122 G C 1.228 176.235 174.900 0.179 0.000 1.218 122 G CA 1.550 46.742 45.100 0.155 0.000 0.788 122 G HN 0.547 nan 8.290 nan 0.000 0.560 123 N N -0.492 118.332 118.700 0.207 0.000 2.382 123 N HA 0.006 4.826 4.740 0.132 0.000 0.200 123 N C 2.315 178.023 175.510 0.329 0.000 1.122 123 N CA 0.883 54.079 53.050 0.244 0.000 0.870 123 N CB 0.325 38.955 38.487 0.238 0.000 1.176 123 N HN 0.279 nan 8.380 nan 0.000 0.474 124 V N -1.002 119.046 119.914 0.223 0.000 2.568 124 V HA -0.109 4.090 4.120 0.132 0.000 0.253 124 V C 1.657 177.792 176.094 0.069 0.000 1.072 124 V CA 1.398 63.693 62.300 -0.007 0.000 1.084 124 V CB -1.164 30.441 31.823 -0.363 0.000 0.676 124 V HN -0.049 nan 8.190 nan 0.000 0.469 125 F N 2.259 122.264 119.950 0.092 0.000 2.661 125 F HA 0.329 4.935 4.527 0.132 0.000 0.298 125 F C 2.325 178.249 175.800 0.207 0.000 1.137 125 F CA 1.048 59.124 58.000 0.126 0.000 1.454 125 F CB -0.557 38.510 39.000 0.112 0.000 1.103 125 F HN 0.332 nan 8.300 nan 0.000 0.577 126 G N -1.594 107.425 108.800 0.364 0.000 3.126 126 G HA2 0.021 4.060 3.960 0.132 0.000 0.224 126 G HA3 0.021 4.060 3.960 0.132 0.000 0.224 126 G C 0.183 175.187 174.900 0.173 0.000 1.142 126 G CA -0.214 45.027 45.100 0.235 0.000 0.759 126 G HN 0.012 nan 8.290 nan 0.000 0.550 127 F N 1.461 121.422 119.950 0.020 0.000 2.578 127 F HA 0.185 4.791 4.527 0.132 0.000 0.376 127 F C 1.761 177.555 175.800 -0.010 0.000 1.085 127 F CA 0.176 58.167 58.000 -0.015 0.000 1.260 127 F CB 1.068 40.028 39.000 -0.066 0.000 1.095 127 F HN -0.050 nan 8.300 nan 0.000 0.573 128 K N 2.722 123.134 120.400 0.020 0.000 2.103 128 K HA -0.175 4.224 4.320 0.132 0.000 0.207 128 K C 1.948 178.588 176.600 0.068 0.000 1.048 128 K CA 1.343 57.640 56.287 0.017 0.000 0.930 128 K CB -0.150 32.324 32.500 -0.043 0.000 0.716 128 K HN 0.717 nan 8.250 nan 0.000 0.444 129 A N 1.010 123.909 122.820 0.130 0.000 2.209 129 A HA 0.018 4.417 4.320 0.132 0.000 0.212 129 A C 0.628 178.251 177.584 0.065 0.000 1.158 129 A CA 0.513 52.614 52.037 0.107 0.000 0.742 129 A CB -0.514 18.577 19.000 0.152 0.000 0.790 129 A HN 0.236 nan 8.150 nan 0.000 0.472 130 L N -5.963 115.304 121.223 0.073 0.000 2.323 130 L HA 0.687 5.106 4.340 0.132 0.000 0.265 130 L C 0.569 177.474 176.870 0.059 0.000 1.012 130 L CA -0.801 54.062 54.840 0.038 0.000 0.820 130 L CB 1.332 43.381 42.059 -0.017 0.000 1.334 130 L HN -0.036 nan 8.230 nan 0.000 0.427 131 R N 1.095 121.629 120.500 0.056 0.000 2.175 131 R HA 0.691 5.110 4.340 0.132 0.000 0.202 131 R C -0.060 176.296 176.300 0.094 0.000 1.018 131 R CA 0.623 56.759 56.100 0.060 0.000 1.029 131 R CB 0.549 30.878 30.300 0.048 0.000 0.959 131 R HN 0.845 nan 8.270 nan 0.000 0.480 132 A N 0.845 123.745 122.820 0.133 0.000 2.604 132 A HA 0.604 5.003 4.320 0.132 0.000 0.295 132 A C -2.075 175.606 177.584 0.162 0.000 1.067 132 A CA -0.605 51.599 52.037 0.278 0.000 0.683 132 A CB 1.747 20.883 19.000 0.226 0.000 1.281 132 A HN 0.042 nan 8.150 nan 0.000 0.407 133 L N 0.768 122.069 121.223 0.130 0.000 2.493 133 L HA 0.754 5.173 4.340 0.132 0.000 0.265 133 L C -0.623 176.145 176.870 -0.170 0.000 0.954 133 L CA -0.084 54.629 54.840 -0.212 0.000 0.844 133 L CB 1.910 43.564 42.059 -0.674 0.000 1.302 133 L HN 0.821 nan 8.230 nan 0.000 0.405 134 R N 4.125 124.622 120.500 -0.004 0.000 2.532 134 R HA 0.570 4.989 4.340 0.132 0.000 0.297 134 R C -1.711 174.647 176.300 0.097 0.000 0.984 134 R CA -0.908 55.267 56.100 0.124 0.000 0.884 134 R CB 1.677 32.030 30.300 0.089 0.000 1.182 134 R HN 0.667 nan 8.270 nan 0.000 0.442 135 L N 4.500 125.810 121.223 0.144 0.000 2.315 135 L HA 0.218 4.637 4.340 0.132 0.000 0.283 135 L C 0.673 177.432 176.870 -0.186 0.000 1.089 135 L CA 0.598 55.331 54.840 -0.178 0.000 0.833 135 L CB 1.052 42.990 42.059 -0.202 0.000 1.170 135 L HN 0.712 nan 8.230 nan 0.000 0.442 136 E N 2.330 122.312 120.200 -0.364 0.000 2.201 136 E HA 0.117 4.546 4.350 0.132 0.000 0.193 136 E C -0.246 176.116 176.600 -0.397 0.000 0.957 136 E CA 0.435 56.582 56.400 -0.422 0.000 0.858 136 E CB 0.484 29.671 29.700 -0.854 0.000 0.816 136 E HN 0.686 nan 8.360 nan 0.000 0.475 137 D N -0.993 119.170 120.400 -0.393 0.000 2.599 137 D HA 0.436 5.155 4.640 0.132 0.000 0.252 137 D C -1.477 174.863 176.300 0.067 0.000 1.232 137 D CA -0.493 53.442 54.000 -0.107 0.000 0.819 137 D CB 1.617 42.377 40.800 -0.066 0.000 1.401 137 D HN -0.155 nan 8.370 nan 0.000 0.429 138 L N 1.301 122.600 121.223 0.127 0.000 2.436 138 L HA 0.465 4.885 4.340 0.132 0.000 0.268 138 L C -0.328 176.477 176.870 -0.109 0.000 0.974 138 L CA -0.872 53.953 54.840 -0.026 0.000 0.826 138 L CB 2.297 44.268 42.059 -0.147 0.000 1.291 138 L HN 0.169 nan 8.230 nan 0.000 0.406 139 R N 4.445 124.649 120.500 -0.493 0.000 2.230 139 R HA 0.359 4.778 4.340 0.132 0.000 0.337 139 R C -0.861 175.223 176.300 -0.360 0.000 1.063 139 R CA -0.641 55.168 56.100 -0.485 0.000 0.935 139 R CB 0.344 30.164 30.300 -0.800 0.000 1.121 139 R HN 0.426 nan 8.270 nan 0.000 0.486 140 I N 7.578 127.948 120.570 -0.335 0.000 2.322 140 I HA 0.252 4.501 4.170 0.132 0.000 0.292 140 I C -1.908 174.064 176.117 -0.241 0.000 1.060 140 I CA -2.873 58.266 61.300 -0.268 0.000 1.309 140 I CB 0.768 38.587 38.000 -0.303 0.000 1.415 140 I HN 0.235 nan 8.210 nan 0.000 0.492 141 P HA 0.215 nan 4.420 nan 0.000 0.272 141 P C -2.232 175.053 177.300 -0.025 0.000 1.223 141 P CA -1.449 61.602 63.100 -0.083 0.000 0.784 141 P CB 0.386 32.063 31.700 -0.038 0.000 0.923 142 P HA -0.216 nan 4.420 nan 0.000 0.217 142 P C 1.470 178.814 177.300 0.073 0.000 1.151 142 P CA 2.303 65.421 63.100 0.030 0.000 0.849 142 P CB -0.429 31.294 31.700 0.038 0.000 0.787 143 A N -2.250 120.619 122.820 0.082 0.000 2.015 143 A HA -0.208 4.191 4.320 0.132 0.000 0.219 143 A C 2.170 179.869 177.584 0.191 0.000 1.163 143 A CA 1.254 53.358 52.037 0.111 0.000 0.646 143 A CB -1.567 17.488 19.000 0.093 0.000 0.806 143 A HN 0.153 nan 8.150 nan 0.000 0.448 144 Y N 0.008 120.337 120.300 0.048 0.000 2.269 144 Y HA -0.013 4.618 4.550 0.136 0.000 0.294 144 Y C 2.362 178.404 175.900 0.236 0.000 1.120 144 Y CA 0.951 59.115 58.100 0.105 0.000 1.159 144 Y CB -0.321 38.161 38.460 0.036 0.000 1.024 144 Y HN 0.045 nan 8.280 nan 0.000 0.532 145 V N 0.877 120.871 119.914 0.134 0.000 2.317 145 V HA -0.358 3.841 4.120 0.132 0.000 0.251 145 V C 2.245 178.451 176.094 0.187 0.000 1.065 145 V CA 2.184 64.554 62.300 0.116 0.000 1.049 145 V CB -0.541 31.337 31.823 0.091 0.000 0.651 145 V HN 0.265 nan 8.190 nan 0.000 0.450 146 K N 0.445 120.922 120.400 0.128 0.000 2.442 146 K HA -0.079 4.320 4.320 0.132 0.000 0.198 146 K C 2.076 178.705 176.600 0.048 0.000 1.042 146 K CA 1.508 57.850 56.287 0.092 0.000 0.958 146 K CB -0.722 31.821 32.500 0.072 0.000 0.766 146 K HN 0.778 nan 8.250 nan 0.000 0.474 147 T N -2.175 112.379 114.554 0.001 0.000 3.113 147 T HA 0.078 4.508 4.350 0.132 0.000 0.256 147 T C 0.526 175.022 174.700 -0.339 0.000 1.131 147 T CA -0.114 61.875 62.100 -0.184 0.000 1.074 147 T CB -0.208 68.478 68.868 -0.305 0.000 0.944 147 T HN -0.155 nan 8.240 nan 0.000 0.516 148 F N 0.715 120.581 119.950 -0.141 0.000 2.421 148 F HA 0.526 5.131 4.527 0.130 0.000 0.337 148 F C 1.371 177.128 175.800 -0.072 0.000 1.105 148 F CA -1.361 56.568 58.000 -0.118 0.000 1.049 148 F CB 1.531 40.449 39.000 -0.138 0.000 1.139 148 F HN -0.258 nan 8.300 nan 0.000 0.479 149 V N 2.532 122.494 119.914 0.080 0.000 2.332 149 V HA -0.065 4.134 4.120 0.132 0.000 0.248 149 V C 1.445 177.562 176.094 0.039 0.000 1.055 149 V CA 1.661 63.981 62.300 0.033 0.000 1.038 149 V CB -1.382 30.440 31.823 -0.000 0.000 0.651 149 V HN 1.167 nan 8.190 nan 0.000 0.450 153 H N -0.532 118.516 119.070 -0.037 0.000 1.955 153 H HA 0.498 5.088 4.556 0.056 0.000 0.196 153 H C 1.043 176.362 175.328 -0.016 0.000 0.891 153 H CA 1.169 57.205 56.048 -0.019 0.000 1.001 153 H CB 0.496 30.251 29.762 -0.012 0.000 1.195 153 H HN 0.308 nan 8.280 nan 0.000 0.384 154 G N 0.998 109.852 108.800 0.091 0.000 2.707 154 G HA2 -0.195 3.844 3.960 0.132 0.000 0.686 154 G HA3 -0.195 3.844 3.960 0.132 0.000 0.686 154 G C 0.723 175.666 174.900 0.071 0.000 1.315 154 G CA -0.072 45.051 45.100 0.039 0.000 0.832 154 G HN 0.197 nan 8.290 nan 0.000 0.573 155 I N 0.302 120.899 120.570 0.045 0.000 2.163 155 I HA -0.260 3.989 4.170 0.132 0.000 0.243 155 I C 2.947 179.110 176.117 0.078 0.000 1.085 155 I CA 2.468 63.803 61.300 0.059 0.000 1.347 155 I CB -0.202 37.820 38.000 0.037 0.000 1.044 155 I HN 0.766 nan 8.210 nan 0.000 0.408 156 Q N 0.989 120.836 119.800 0.077 0.000 2.020 156 Q HA -0.195 4.224 4.340 0.132 0.000 0.202 156 Q C 2.374 178.438 176.000 0.107 0.000 0.982 156 Q CA 2.370 58.232 55.803 0.098 0.000 0.838 156 Q CB -0.112 28.675 28.738 0.082 0.000 0.899 156 Q HN 0.372 nan 8.270 nan 0.000 0.423 157 V N 1.591 121.564 119.914 0.099 0.000 2.343 157 V HA -0.266 3.933 4.120 0.132 0.000 0.247 157 V C 2.393 178.529 176.094 0.070 0.000 1.051 157 V CA 2.273 64.633 62.300 0.101 0.000 1.036 157 V CB -0.839 31.068 31.823 0.139 0.000 0.654 157 V HN 0.517 nan 8.190 nan 0.000 0.451 158 E N 0.390 120.637 120.200 0.078 0.000 2.058 158 E HA -0.256 4.173 4.350 0.132 0.000 0.194 158 E C 2.480 179.102 176.600 0.036 0.000 0.997 158 E CA 1.456 57.889 56.400 0.056 0.000 0.801 158 E CB -0.104 29.667 29.700 0.119 0.000 0.746 158 E HN 0.519 nan 8.360 nan 0.000 0.450 159 R N 0.373 120.890 120.500 0.028 0.000 2.091 159 R HA -0.140 4.279 4.340 0.132 0.000 0.238 159 R C 2.043 178.247 176.300 -0.160 0.000 1.136 159 R CA 1.572 57.613 56.100 -0.098 0.000 0.959 159 R CB -0.219 30.061 30.300 -0.032 0.000 0.856 159 R HN 0.310 nan 8.270 nan 0.000 0.437 160 D N 0.515 120.949 120.400 0.057 0.000 2.117 160 D HA -0.120 4.599 4.640 0.132 0.000 0.198 160 D C 1.788 178.116 176.300 0.047 0.000 0.982 160 D CA 1.114 55.196 54.000 0.136 0.000 0.828 160 D CB -0.031 40.864 40.800 0.157 0.000 0.967 160 D HN 0.149 nan 8.370 nan 0.000 0.464 161 K N 0.360 120.765 120.400 0.009 0.000 2.097 161 K HA -0.011 4.388 4.320 0.132 0.000 0.205 161 K C 2.250 178.840 176.600 -0.016 0.000 1.050 161 K CA 0.455 56.736 56.287 -0.010 0.000 0.938 161 K CB -0.098 32.369 32.500 -0.055 0.000 0.718 161 K HN 0.244 nan 8.250 nan 0.000 0.442 162 L N 0.352 121.550 121.223 -0.041 0.000 2.446 162 L HA 0.032 4.451 4.340 0.132 0.000 0.219 162 L C 0.715 177.515 176.870 -0.115 0.000 1.116 162 L CA 0.055 54.864 54.840 -0.052 0.000 0.844 162 L CB -0.492 41.550 42.059 -0.028 0.000 0.970 162 L HN 0.390 nan 8.230 nan 0.000 0.457 163 N N 1.231 119.824 118.700 -0.179 0.000 2.758 163 N HA -0.185 4.634 4.740 0.132 0.000 0.248 163 N C -0.472 174.798 175.510 -0.401 0.000 1.076 163 N CA 0.364 53.285 53.050 -0.216 0.000 0.696 163 N CB -0.381 38.097 38.487 -0.016 0.000 0.979 163 N HN 0.357 nan 8.380 nan 0.000 0.550 164 K N 1.446 121.450 120.400 -0.661 0.000 2.394 164 K HA 0.396 4.795 4.320 0.132 0.000 0.260 164 K C -1.423 174.785 176.600 -0.653 0.000 0.967 164 K CA -0.323 55.673 56.287 -0.485 0.000 0.855 164 K CB 1.006 33.352 32.500 -0.256 0.000 1.101 164 K HN 0.115 nan 8.250 nan 0.000 0.433 165 Y N -0.491 119.817 120.300 0.012 0.000 2.534 165 Y HA 0.444 5.078 4.550 0.140 0.000 0.345 165 Y C 0.978 176.885 175.900 0.012 0.000 1.031 165 Y CA -0.816 57.294 58.100 0.016 0.000 1.022 165 Y CB 2.575 41.044 38.460 0.015 0.000 1.292 165 Y HN 0.752 nan 8.280 nan 0.000 0.459 166 G N 1.513 110.421 108.800 0.181 0.000 2.176 166 G HA2 -0.171 3.868 3.960 0.132 0.000 0.232 166 G HA3 -0.171 3.868 3.960 0.132 0.000 0.232 166 G C -0.217 174.724 174.900 0.069 0.000 0.986 166 G CA 0.077 45.242 45.100 0.108 0.000 0.643 166 G HN 0.884 nan 8.290 nan 0.000 0.522 167 R N -1.144 119.393 120.500 0.061 0.000 2.733 167 R HA 0.659 5.078 4.340 0.132 0.000 0.272 167 R C 0.388 176.711 176.300 0.039 0.000 1.029 167 R CA -0.518 55.608 56.100 0.043 0.000 0.888 167 R CB 0.181 30.498 30.300 0.029 0.000 1.251 167 R HN 0.927 nan 8.270 nan 0.000 0.464 168 G N 1.210 110.034 108.800 0.040 0.000 2.544 168 G HA2 0.339 4.378 3.960 0.132 0.000 0.242 168 G HA3 0.339 4.378 3.960 0.132 0.000 0.242 168 G C -0.106 174.808 174.900 0.023 0.000 1.247 168 G CA -0.837 44.282 45.100 0.032 0.000 0.840 168 G HN 0.374 nan 8.290 nan 0.000 0.578 169 L N 0.421 121.658 121.223 0.024 0.000 2.417 169 L HA 0.367 4.786 4.340 0.132 0.000 0.268 169 L C 0.324 177.235 176.870 0.069 0.000 1.158 169 L CA -0.387 54.479 54.840 0.044 0.000 0.819 169 L CB 0.883 43.030 42.059 0.147 0.000 1.112 169 L HN 0.215 nan 8.230 nan 0.000 0.458 170 L N 1.466 122.721 121.223 0.054 0.000 2.346 170 L HA 0.734 5.153 4.340 0.132 0.000 0.276 170 L C 0.209 177.151 176.870 0.119 0.000 1.006 170 L CA -0.287 54.615 54.840 0.103 0.000 0.817 170 L CB 1.865 43.962 42.059 0.063 0.000 1.272 170 L HN 0.732 nan 8.230 nan 0.000 0.421 171 G N 0.757 109.649 108.800 0.154 0.000 2.766 171 G HA2 0.636 4.675 3.960 0.132 0.000 0.288 171 G HA3 0.636 4.675 3.960 0.132 0.000 0.288 171 G C -1.759 173.189 174.900 0.080 0.000 1.408 171 G CA -0.402 44.760 45.100 0.104 0.000 0.852 171 G HN 0.447 nan 8.290 nan 0.000 0.487 172 S N -1.379 114.318 115.700 -0.005 0.000 2.535 172 S HA 0.649 5.198 4.470 0.132 0.000 0.272 172 S C -0.787 173.787 174.600 -0.043 0.000 1.149 172 S CA -0.492 57.717 58.200 0.015 0.000 0.888 172 S CB 1.599 64.822 63.200 0.039 0.000 1.110 172 S HN 0.719 nan 8.310 nan 0.000 0.463 173 T N 5.160 119.712 114.554 -0.002 0.000 2.806 173 T HA 0.417 4.846 4.350 0.132 0.000 0.290 173 T C 0.318 175.024 174.700 0.010 0.000 0.966 173 T CA -0.556 61.551 62.100 0.011 0.000 1.060 173 T CB 0.237 69.140 68.868 0.059 0.000 0.927 173 T HN 0.538 nan 8.240 nan 0.000 0.485 174 I N 3.855 124.417 120.570 -0.014 0.000 2.710 174 I HA 0.180 4.429 4.170 0.132 0.000 0.286 174 I C 0.665 176.763 176.117 -0.033 0.000 1.181 174 I CA 0.203 61.429 61.300 -0.122 0.000 1.430 174 I CB -0.180 37.511 38.000 -0.515 0.000 1.367 174 I HN 0.445 nan 8.210 nan 0.000 0.577 175 K N 6.487 126.866 120.400 -0.034 0.000 2.435 175 K HA 0.560 4.959 4.320 0.132 0.000 0.251 175 K C -2.427 174.176 176.600 0.006 0.000 0.954 175 K CA -1.630 54.667 56.287 0.018 0.000 0.820 175 K CB 1.670 34.193 32.500 0.038 0.000 1.292 175 K HN 0.289 nan 8.250 nan 0.000 0.436 176 P HA 0.137 nan 4.420 nan 0.000 0.270 176 P C 0.262 177.591 177.300 0.047 0.000 1.223 176 P CA -0.155 62.958 63.100 0.022 0.000 0.785 176 P CB 0.866 32.560 31.700 -0.009 0.000 0.923 177 K N 0.194 120.620 120.400 0.043 0.000 2.020 177 K HA -0.078 4.321 4.320 0.132 0.000 0.212 177 K C 0.732 177.384 176.600 0.087 0.000 1.050 177 K CA 1.278 57.610 56.287 0.075 0.000 0.929 177 K CB -0.309 32.219 32.500 0.047 0.000 0.714 177 K HN 0.385 nan 8.250 nan 0.000 0.443 178 L N -2.278 118.917 121.223 -0.046 0.000 2.333 178 L HA 0.456 4.875 4.340 0.132 0.000 0.263 178 L C 0.714 177.226 176.870 -0.596 0.000 1.014 178 L CA -0.395 54.271 54.840 -0.289 0.000 0.820 178 L CB 2.303 44.225 42.059 -0.228 0.000 1.352 178 L HN 0.416 nan 8.230 nan 0.000 0.421 179 G N 0.931 108.902 108.800 -1.382 0.000 2.253 179 G HA2 -0.173 3.866 3.960 0.132 0.000 0.209 179 G HA3 -0.173 3.866 3.960 0.132 0.000 0.209 179 G C -0.152 174.575 174.900 -0.289 0.000 0.997 179 G CA -0.582 44.023 45.100 -0.825 0.000 0.640 179 G HN 0.312 nan 8.290 nan 0.000 0.496 180 L N 2.557 123.746 121.223 -0.056 0.000 2.371 180 L HA 0.543 4.962 4.340 0.132 0.000 0.272 180 L C 1.525 178.592 176.870 0.329 0.000 1.124 180 L CA -0.005 54.941 54.840 0.177 0.000 0.816 180 L CB 1.412 43.640 42.059 0.281 0.000 1.129 180 L HN 0.473 nan 8.230 nan 0.000 0.448 181 S N 1.846 117.682 115.700 0.227 0.000 2.600 181 S HA 0.251 4.800 4.470 0.132 0.000 0.265 181 S C 1.132 175.846 174.600 0.190 0.000 1.325 181 S CA -0.129 58.189 58.200 0.196 0.000 1.002 181 S CB 1.517 64.776 63.200 0.098 0.000 0.921 181 S HN 0.710 nan 8.310 nan 0.000 0.554 182 A N 1.721 124.636 122.820 0.160 0.000 1.917 182 A HA -0.148 4.251 4.320 0.132 0.000 0.219 182 A C 2.123 179.729 177.584 0.037 0.000 1.182 182 A CA 2.201 54.367 52.037 0.214 0.000 0.633 182 A CB -1.126 18.102 19.000 0.378 0.000 0.819 182 A HN 0.948 nan 8.150 nan 0.000 0.448 183 K N 0.083 120.265 120.400 -0.364 0.000 2.057 183 K HA -0.125 4.274 4.320 0.132 0.000 0.207 183 K C 1.660 178.080 176.600 -0.300 0.000 1.049 183 K CA 1.870 57.665 56.287 -0.819 0.000 0.931 183 K CB -0.261 31.789 32.500 -0.750 0.000 0.714 183 K HN 0.436 nan 8.250 nan 0.000 0.440 184 N N -0.554 118.088 118.700 -0.098 0.000 2.270 184 N HA -0.126 4.693 4.740 0.132 0.000 0.181 184 N C 1.481 177.015 175.510 0.041 0.000 1.016 184 N CA 0.903 53.945 53.050 -0.014 0.000 0.870 184 N CB -0.340 38.161 38.487 0.024 0.000 0.979 184 N HN 0.225 nan 8.380 nan 0.000 0.431 185 Y N 1.327 121.626 120.300 -0.002 0.000 2.128 185 Y HA -0.159 4.468 4.550 0.129 0.000 0.284 185 Y C 2.449 178.350 175.900 0.001 0.000 1.154 185 Y CA 1.957 60.077 58.100 0.033 0.000 1.149 185 Y CB -0.654 37.858 38.460 0.086 0.000 0.976 185 Y HN 0.084 nan 8.280 nan 0.000 0.505 186 G N -0.878 108.007 108.800 0.142 0.000 2.408 186 G HA2 -0.252 3.787 3.960 0.132 0.000 0.217 186 G HA3 -0.252 3.787 3.960 0.132 0.000 0.217 186 G C 1.734 176.672 174.900 0.063 0.000 1.150 186 G CA 0.729 45.886 45.100 0.095 0.000 0.776 186 G HN 0.328 nan 8.290 nan 0.000 0.542 187 R N 0.606 121.120 120.500 0.022 0.000 2.082 187 R HA -0.035 4.384 4.340 0.132 0.000 0.234 187 R C 2.843 179.178 176.300 0.058 0.000 1.136 187 R CA 1.732 57.868 56.100 0.059 0.000 0.935 187 R CB -0.530 29.774 30.300 0.005 0.000 0.842 187 R HN 0.236 nan 8.270 nan 0.000 0.430 188 A N 0.330 123.138 122.820 -0.020 0.000 1.948 188 A HA -0.140 4.259 4.320 0.132 0.000 0.220 188 A C 2.320 179.865 177.584 -0.065 0.000 1.177 188 A CA 1.835 53.832 52.037 -0.066 0.000 0.636 188 A CB -0.640 18.272 19.000 -0.146 0.000 0.815 188 A HN 0.278 nan 8.150 nan 0.000 0.449 189 V N -1.334 118.546 119.914 -0.056 0.000 2.270 189 V HA -0.267 3.932 4.120 0.132 0.000 0.245 189 V C 2.370 178.484 176.094 0.034 0.000 1.043 189 V CA 2.121 64.409 62.300 -0.020 0.000 1.014 189 V CB -1.014 30.769 31.823 -0.066 0.000 0.645 189 V HN 0.756 nan 8.190 nan 0.000 0.447 190 Y N 1.521 121.802 120.300 -0.033 0.000 2.128 190 Y HA -0.226 4.402 4.550 0.130 0.000 0.284 190 Y C 2.539 178.430 175.900 -0.015 0.000 1.154 190 Y CA 1.987 60.077 58.100 -0.016 0.000 1.149 190 Y CB -0.350 38.108 38.460 -0.003 0.000 0.976 190 Y HN 0.295 nan 8.280 nan 0.000 0.505 191 E N -0.434 119.558 120.200 -0.348 0.000 2.110 191 E HA -0.200 4.229 4.350 0.132 0.000 0.193 191 E C 2.491 178.932 176.600 -0.264 0.000 0.988 191 E CA 1.327 57.477 56.400 -0.415 0.000 0.804 191 E CB -0.886 28.701 29.700 -0.188 0.000 0.745 191 E HN 0.549 nan 8.360 nan 0.000 0.458 192 C N 0.888 120.096 119.300 -0.153 0.000 2.442 192 C HA -0.104 4.436 4.460 0.132 0.000 0.279 192 C C 2.897 177.821 174.990 -0.110 0.000 1.237 192 C CA 0.473 59.429 59.018 -0.104 0.000 1.722 192 C CB -1.185 26.523 27.740 -0.053 0.000 2.056 192 C HN 0.366 nan 8.230 nan 0.000 0.469 193 L N 1.166 122.332 121.223 -0.095 0.000 2.046 193 L HA -0.179 4.240 4.340 0.132 0.000 0.208 193 L C 2.876 179.685 176.870 -0.102 0.000 1.077 193 L CA 1.960 56.756 54.840 -0.074 0.000 0.747 193 L CB -0.778 41.271 42.059 -0.018 0.000 0.896 193 L HN 0.494 nan 8.230 nan 0.000 0.432 194 R N 0.450 120.841 120.500 -0.181 0.000 2.237 194 R HA -0.060 4.359 4.340 0.132 0.000 0.219 194 R C 1.846 178.061 176.300 -0.142 0.000 1.080 194 R CA 1.240 57.233 56.100 -0.177 0.000 0.995 194 R CB -0.597 29.484 30.300 -0.365 0.000 0.875 194 R HN 0.266 nan 8.270 nan 0.000 0.462 195 G N -0.628 108.084 108.800 -0.147 0.000 2.880 195 G HA2 0.264 4.304 3.960 0.132 0.000 0.209 195 G HA3 0.264 4.304 3.960 0.132 0.000 0.209 195 G C 0.862 175.709 174.900 -0.088 0.000 1.157 195 G CA 0.247 45.278 45.100 -0.115 0.000 0.779 195 G HN 0.563 nan 8.290 nan 0.000 0.539 196 G N -0.739 108.012 108.800 -0.082 0.000 2.370 196 G HA2 -0.146 3.893 3.960 0.132 0.000 0.174 196 G HA3 -0.146 3.893 3.960 0.132 0.000 0.174 196 G C 0.204 175.058 174.900 -0.076 0.000 1.002 196 G CA -0.422 44.637 45.100 -0.069 0.000 0.730 196 G HN 0.303 nan 8.290 nan 0.000 0.497 197 L N 1.299 122.475 121.223 -0.079 0.000 2.395 197 L HA 0.402 4.821 4.340 0.132 0.000 0.269 197 L C 0.983 177.771 176.870 -0.138 0.000 1.133 197 L CA -0.784 54.010 54.840 -0.076 0.000 0.812 197 L CB 0.716 42.750 42.059 -0.042 0.000 1.125 197 L HN -0.020 nan 8.230 nan 0.000 0.452 198 D N 1.351 121.617 120.400 -0.224 0.000 2.183 198 D HA 0.038 4.757 4.640 0.132 0.000 0.205 198 D C -0.102 175.819 176.300 -0.631 0.000 0.962 198 D CA 1.527 55.227 54.000 -0.500 0.000 0.849 198 D CB 0.312 40.669 40.800 -0.738 0.000 0.978 198 D HN 0.143 nan 8.370 nan 0.000 0.488 199 F N -0.015 119.897 119.950 -0.063 0.000 2.588 199 F HA 0.315 4.912 4.527 0.116 0.000 0.314 199 F C 0.675 176.328 175.800 -0.245 0.000 1.069 199 F CA -1.035 56.860 58.000 -0.176 0.000 0.931 199 F CB 1.766 40.605 39.000 -0.268 0.000 1.260 199 F HN -0.335 nan 8.300 nan 0.000 0.465 203 D N 1.244 121.773 120.400 0.215 0.000 2.400 203 D HA -0.027 4.692 4.640 0.132 0.000 0.238 203 D C 1.559 177.847 176.300 -0.020 0.000 1.157 203 D CA 0.080 54.135 54.000 0.092 0.000 0.889 203 D CB 1.057 41.926 40.800 0.115 0.000 1.199 203 D HN 0.418 nan 8.370 nan 0.000 0.436 204 E N 2.671 122.736 120.200 -0.225 0.000 2.187 204 E HA -0.281 4.148 4.350 0.132 0.000 0.199 204 E C 0.703 177.198 176.600 -0.176 0.000 1.004 204 E CA 1.374 57.527 56.400 -0.411 0.000 0.813 204 E CB -0.382 28.717 29.700 -1.000 0.000 0.736 204 E HN 0.509 nan 8.360 nan 0.000 0.468 205 N N 0.856 119.507 118.700 -0.081 0.000 2.280 205 N HA 0.013 4.832 4.740 0.132 0.000 0.192 205 N C -0.009 175.536 175.510 0.059 0.000 1.109 205 N CA -0.085 52.958 53.050 -0.013 0.000 0.855 205 N CB 0.175 38.663 38.487 0.003 0.000 0.974 205 N HN -0.041 nan 8.380 nan 0.000 0.482 206 V N 1.903 121.866 119.914 0.081 0.000 2.387 206 V HA 0.188 4.387 4.120 0.132 0.000 0.260 206 V C 0.260 176.396 176.094 0.069 0.000 1.054 206 V CA -0.165 62.205 62.300 0.116 0.000 0.967 206 V CB -0.376 31.523 31.823 0.128 0.000 1.036 206 V HN 0.311 nan 8.190 nan 0.000 0.481 207 N N 2.599 121.323 118.700 0.040 0.000 3.039 207 N HA 0.244 5.063 4.740 0.132 0.000 0.188 207 N C -0.172 175.355 175.510 0.028 0.000 1.310 207 N CA -0.324 52.741 53.050 0.024 0.000 1.111 207 N CB 0.596 39.075 38.487 -0.014 0.000 1.311 207 N HN 0.507 nan 8.380 nan 0.000 0.490 208 S N 0.154 115.847 115.700 -0.012 0.000 2.619 208 S HA 0.487 5.036 4.470 0.132 0.000 0.280 208 S C -1.799 172.720 174.600 -0.135 0.000 1.150 208 S CA -0.401 57.791 58.200 -0.013 0.000 0.978 208 S CB 1.346 64.649 63.200 0.172 0.000 1.041 208 S HN 0.264 nan 8.310 nan 0.000 0.485 209 Q N 3.200 122.807 119.800 -0.322 0.000 2.511 209 Q HA 0.468 4.887 4.340 0.132 0.000 0.289 209 Q C -2.124 173.610 176.000 -0.444 0.000 1.021 209 Q CA -1.732 53.813 55.803 -0.431 0.000 0.785 209 Q CB 1.834 30.117 28.738 -0.758 0.000 1.472 209 Q HN 0.284 nan 8.270 nan 0.000 0.411 210 P HA -0.202 nan 4.420 nan 0.000 0.216 210 P C 0.670 177.908 177.300 -0.104 0.000 1.154 210 P CA 1.494 64.525 63.100 -0.115 0.000 0.865 210 P CB 0.007 31.713 31.700 0.009 0.000 0.789 211 F N -2.355 117.607 119.950 0.020 0.000 2.407 211 F HA 0.216 4.821 4.527 0.130 0.000 0.299 211 F C 1.007 176.823 175.800 0.027 0.000 1.097 211 F CA 0.263 58.278 58.000 0.025 0.000 1.422 211 F CB -0.639 38.381 39.000 0.033 0.000 1.067 211 F HN -0.159 nan 8.300 nan 0.000 0.539 212 M N 1.227 120.547 119.600 -0.467 0.000 2.310 212 M HA 0.338 4.897 4.480 0.132 0.000 0.242 212 M C -1.487 174.645 176.300 -0.279 0.000 1.000 212 M CA -0.537 54.627 55.300 -0.227 0.000 0.970 212 M CB 1.084 33.658 32.600 -0.043 0.000 2.191 212 M HN -0.197 nan 8.290 nan 0.000 0.470 213 R N 3.859 124.258 120.500 -0.168 0.000 2.459 213 R HA 0.271 4.690 4.340 0.132 0.000 0.281 213 R C 1.071 177.277 176.300 -0.157 0.000 1.050 213 R CA -0.215 55.781 56.100 -0.175 0.000 1.055 213 R CB 0.636 30.810 30.300 -0.210 0.000 1.045 213 R HN 0.963 nan 8.270 nan 0.000 0.495 214 W N 4.142 125.319 121.300 -0.205 0.000 2.338 214 W HA -0.175 4.565 4.660 0.132 0.000 0.304 214 W C 1.123 177.435 176.519 -0.346 0.000 1.212 214 W CA 0.803 57.988 57.345 -0.267 0.000 1.264 214 W CB -0.479 28.738 29.460 -0.405 0.000 1.142 214 W HN 0.554 nan 8.180 nan 0.000 0.512 215 R N 0.999 120.733 120.500 -1.276 0.000 2.092 215 R HA -0.131 4.288 4.340 0.132 0.000 0.231 215 R C 1.857 177.894 176.300 -0.440 0.000 1.119 215 R CA 1.936 57.333 56.100 -1.172 0.000 0.970 215 R CB -0.349 29.044 30.300 -1.511 0.000 0.864 215 R HN 0.004 nan 8.270 nan 0.000 0.440 216 D N 0.031 120.231 120.400 -0.332 0.000 2.104 216 D HA -0.216 4.503 4.640 0.132 0.000 0.194 216 D C 1.853 178.192 176.300 0.065 0.000 0.994 216 D CA 1.154 55.071 54.000 -0.137 0.000 0.830 216 D CB -0.253 40.531 40.800 -0.026 0.000 0.959 216 D HN 0.232 nan 8.370 nan 0.000 0.452 217 R N -0.250 120.335 120.500 0.141 0.000 2.083 217 R HA -0.162 4.257 4.340 0.132 0.000 0.237 217 R C 2.307 178.820 176.300 0.355 0.000 1.137 217 R CA 1.129 57.389 56.100 0.266 0.000 0.951 217 R CB -0.381 30.038 30.300 0.197 0.000 0.851 217 R HN 0.032 nan 8.270 nan 0.000 0.434 218 F N 0.745 120.741 119.950 0.076 0.000 2.120 218 F HA -0.219 4.391 4.527 0.138 0.000 0.300 218 F C 2.133 177.949 175.800 0.027 0.000 1.095 218 F CA 1.099 59.157 58.000 0.097 0.000 1.249 218 F CB -0.800 38.306 39.000 0.177 0.000 0.995 218 F HN 0.073 nan 8.300 nan 0.000 0.480 219 L N -1.618 119.679 121.223 0.123 0.000 2.044 219 L HA -0.163 4.256 4.340 0.132 0.000 0.205 219 L C 2.299 179.130 176.870 -0.064 0.000 1.075 219 L CA 1.469 56.277 54.840 -0.053 0.000 0.747 219 L CB -0.975 40.927 42.059 -0.261 0.000 0.903 219 L HN -0.056 nan 8.230 nan 0.000 0.435 220 F N -1.418 118.569 119.950 0.061 0.000 2.186 220 F HA -0.166 4.439 4.527 0.130 0.000 0.299 220 F C 2.409 178.221 175.800 0.019 0.000 1.090 220 F CA 1.008 59.034 58.000 0.043 0.000 1.307 220 F CB -1.089 37.944 39.000 0.056 0.000 1.019 220 F HN -0.183 nan 8.300 nan 0.000 0.489 221 V N -0.099 119.920 119.914 0.176 0.000 2.295 221 V HA -0.300 3.899 4.120 0.132 0.000 0.246 221 V C 2.622 178.690 176.094 -0.043 0.000 1.049 221 V CA 1.687 63.985 62.300 -0.003 0.000 1.024 221 V CB -1.360 30.365 31.823 -0.163 0.000 0.648 221 V HN 0.345 nan 8.190 nan 0.000 0.447 222 A N -0.521 122.282 122.820 -0.029 0.000 1.892 222 A HA -0.340 4.059 4.320 0.132 0.000 0.218 222 A C 2.285 179.838 177.584 -0.052 0.000 1.188 222 A CA 2.340 54.315 52.037 -0.102 0.000 0.631 222 A CB -0.636 18.391 19.000 0.045 0.000 0.822 222 A HN 0.629 nan 8.150 nan 0.000 0.447 223 E N -0.397 119.852 120.200 0.081 0.000 2.058 223 E HA -0.183 4.246 4.350 0.132 0.000 0.194 223 E C 2.217 178.860 176.600 0.071 0.000 0.997 223 E CA 1.159 57.633 56.400 0.123 0.000 0.801 223 E CB -0.256 29.525 29.700 0.135 0.000 0.746 223 E HN 0.570 nan 8.360 nan 0.000 0.450 224 A N 0.942 123.794 122.820 0.054 0.000 1.877 224 A HA -0.162 4.237 4.320 0.132 0.000 0.216 224 A C 2.158 179.786 177.584 0.073 0.000 1.186 224 A CA 1.270 53.354 52.037 0.078 0.000 0.620 224 A CB -0.609 18.454 19.000 0.105 0.000 0.822 224 A HN 0.300 nan 8.150 nan 0.000 0.443 225 I N -1.711 118.827 120.570 -0.053 0.000 2.163 225 I HA -0.302 3.947 4.170 0.132 0.000 0.243 225 I C 2.357 178.432 176.117 -0.070 0.000 1.085 225 I CA 1.525 62.751 61.300 -0.125 0.000 1.347 225 I CB -0.404 37.397 38.000 -0.331 0.000 1.044 225 I HN 0.394 nan 8.210 nan 0.000 0.408 226 Y N 0.609 120.947 120.300 0.063 0.000 2.263 226 Y HA -0.171 4.458 4.550 0.131 0.000 0.292 226 Y C 2.509 178.434 175.900 0.042 0.000 1.130 226 Y CA 0.947 59.075 58.100 0.045 0.000 1.179 226 Y CB -0.693 37.786 38.460 0.031 0.000 0.998 226 Y HN 0.091 nan 8.280 nan 0.000 0.532 227 K N 0.280 120.780 120.400 0.166 0.000 2.026 227 K HA -0.157 4.242 4.320 0.132 0.000 0.208 227 K C 2.301 179.014 176.600 0.189 0.000 1.048 227 K CA 1.256 57.593 56.287 0.084 0.000 0.929 227 K CB -0.266 32.146 32.500 -0.148 0.000 0.713 227 K HN 0.221 nan 8.250 nan 0.000 0.439 228 A N 1.014 123.998 122.820 0.272 0.000 1.930 228 A HA -0.222 4.177 4.320 0.132 0.000 0.217 228 A C 2.072 179.735 177.584 0.131 0.000 1.175 228 A CA 1.643 53.828 52.037 0.247 0.000 0.627 228 A CB -0.583 18.527 19.000 0.183 0.000 0.815 228 A HN 0.575 nan 8.150 nan 0.000 0.443 229 Q N -0.550 119.323 119.800 0.121 0.000 2.119 229 Q HA -0.080 4.339 4.340 0.132 0.000 0.201 229 Q C 2.134 178.191 176.000 0.095 0.000 0.972 229 Q CA 1.459 57.321 55.803 0.098 0.000 0.847 229 Q CB -0.328 28.488 28.738 0.131 0.000 0.903 229 Q HN 0.591 nan 8.270 nan 0.000 0.433 230 A N 0.800 123.687 122.820 0.112 0.000 1.898 230 A HA -0.229 4.170 4.320 0.132 0.000 0.216 230 A C 1.895 179.524 177.584 0.074 0.000 1.181 230 A CA 1.589 53.675 52.037 0.083 0.000 0.620 230 A CB -0.653 18.393 19.000 0.077 0.000 0.819 230 A HN 0.616 nan 8.150 nan 0.000 0.442 231 E N -0.462 119.797 120.200 0.097 0.000 2.072 231 E HA -0.172 4.257 4.350 0.132 0.000 0.191 231 E C 2.000 178.637 176.600 0.062 0.000 0.985 231 E CA 1.856 58.312 56.400 0.094 0.000 0.801 231 E CB -0.069 29.725 29.700 0.157 0.000 0.750 231 E HN 0.733 nan 8.360 nan 0.000 0.452 232 T N -4.101 110.484 114.554 0.052 0.000 3.037 232 T HA 0.245 4.674 4.350 0.132 0.000 0.252 232 T C 1.558 176.272 174.700 0.023 0.000 1.073 232 T CA 0.658 62.775 62.100 0.027 0.000 1.091 232 T CB 0.512 69.385 68.868 0.009 0.000 0.935 232 T HN 0.330 nan 8.240 nan 0.000 0.488 233 G N 1.226 110.045 108.800 0.031 0.000 2.162 233 G HA2 -0.225 3.814 3.960 0.132 0.000 0.260 233 G HA3 -0.225 3.814 3.960 0.132 0.000 0.260 233 G C -0.231 174.679 174.900 0.016 0.000 0.976 233 G CA 0.284 45.399 45.100 0.026 0.000 0.655 233 G HN 0.677 nan 8.290 nan 0.000 0.533 234 E N -0.469 119.734 120.200 0.006 0.000 2.202 234 E HA 0.531 4.960 4.350 0.132 0.000 0.272 234 E C 0.255 176.844 176.600 -0.018 0.000 0.951 234 E CA -1.026 55.364 56.400 -0.016 0.000 0.813 234 E CB 2.398 32.074 29.700 -0.040 0.000 1.151 234 E HN 0.052 nan 8.360 nan 0.000 0.398 235 V N 3.841 123.736 119.914 -0.033 0.000 2.599 235 V HA -0.009 4.190 4.120 0.132 0.000 0.300 235 V C 0.223 176.271 176.094 -0.077 0.000 1.034 235 V CA 0.499 62.783 62.300 -0.027 0.000 1.115 235 V CB 0.082 31.890 31.823 -0.024 0.000 0.934 235 V HN 0.507 nan 8.190 nan 0.000 0.485 236 K N 3.278 123.658 120.400 -0.034 0.000 2.340 236 K HA 0.827 5.226 4.320 0.132 0.000 0.244 236 K C 0.030 176.641 176.600 0.019 0.000 0.973 236 K CA -0.432 55.819 56.287 -0.060 0.000 0.828 236 K CB 2.384 34.869 32.500 -0.025 0.000 1.226 236 K HN 0.818 nan 8.250 nan 0.000 0.437 237 G N 0.073 108.936 108.800 0.105 0.000 2.695 237 G HA2 0.399 4.438 3.960 0.132 0.000 0.290 237 G HA3 0.399 4.438 3.960 0.132 0.000 0.290 237 G C -1.871 173.207 174.900 0.296 0.000 1.410 237 G CA -0.278 44.991 45.100 0.281 0.000 0.844 237 G HN 0.555 nan 8.290 nan 0.000 0.478 238 H N 0.300 119.426 119.070 0.094 0.000 2.934 238 H HA 0.302 4.939 4.556 0.135 0.000 0.340 238 H C -1.090 174.249 175.328 0.020 0.000 1.008 238 H CA -0.561 55.477 56.048 -0.017 0.000 1.317 238 H CB 1.407 31.154 29.762 -0.025 0.000 1.670 238 H HN 0.373 nan 8.280 nan 0.000 0.516 239 Y N 5.591 125.630 120.300 -0.436 0.000 2.730 239 Y HA 0.096 4.736 4.550 0.149 0.000 0.357 239 Y C 0.707 176.459 175.900 -0.248 0.000 1.167 239 Y CA -0.536 57.363 58.100 -0.335 0.000 1.579 239 Y CB -0.761 37.468 38.460 -0.384 0.000 1.262 239 Y HN 0.324 nan 8.280 nan 0.000 0.510 240 L N 3.585 124.809 121.223 0.002 0.000 2.360 240 L HA 0.121 4.540 4.340 0.132 0.000 0.276 240 L C 0.713 177.597 176.870 0.023 0.000 1.121 240 L CA 0.103 54.876 54.840 -0.112 0.000 0.845 240 L CB 0.304 41.934 42.059 -0.715 0.000 1.143 240 L HN 0.603 nan 8.230 nan 0.000 0.452 241 N N 1.954 120.754 118.700 0.167 0.000 2.420 241 N HA 0.182 5.001 4.740 0.132 0.000 0.262 241 N C 0.607 176.250 175.510 0.221 0.000 1.144 241 N CA -0.084 53.075 53.050 0.182 0.000 0.952 241 N CB 1.064 39.639 38.487 0.148 0.000 1.081 241 N HN 0.772 nan 8.380 nan 0.000 0.480 242 A N 2.690 125.598 122.820 0.146 0.000 2.238 242 A HA 0.066 4.465 4.320 0.132 0.000 0.210 242 A C 0.701 178.295 177.584 0.016 0.000 1.179 242 A CA 0.030 52.094 52.037 0.045 0.000 0.827 242 A CB 0.029 19.026 19.000 -0.004 0.000 0.856 242 A HN 0.595 nan 8.150 nan 0.000 0.488 243 T N 1.856 116.482 114.554 0.120 0.000 2.866 243 T HA 0.420 4.849 4.350 0.132 0.000 0.293 243 T C 0.215 174.907 174.700 -0.012 0.000 1.005 243 T CA 0.942 63.112 62.100 0.117 0.000 1.162 243 T CB 0.489 69.369 68.868 0.019 0.000 0.968 243 T HN 0.712 nan 8.240 nan 0.000 0.530 244 A N 2.561 125.368 122.820 -0.022 0.000 2.583 244 A HA 0.813 5.213 4.320 0.132 0.000 0.289 244 A C 1.307 178.859 177.584 -0.054 0.000 1.151 244 A CA -0.304 51.684 52.037 -0.082 0.000 0.695 244 A CB 0.702 19.607 19.000 -0.159 0.000 1.290 244 A HN 0.749 nan 8.150 nan 0.000 0.419 245 G N -0.724 108.039 108.800 -0.061 0.000 2.448 245 G HA2 0.330 4.369 3.960 0.132 0.000 0.218 245 G HA3 0.330 4.369 3.960 0.132 0.000 0.218 245 G C 0.696 175.570 174.900 -0.043 0.000 1.135 245 G CA 1.800 46.873 45.100 -0.045 0.000 0.784 245 G HN 1.597 nan 8.290 nan 0.000 0.543 246 T N -4.130 110.389 114.554 -0.057 0.000 2.906 246 T HA 0.311 4.740 4.350 0.132 0.000 0.295 246 T C 0.955 175.611 174.700 -0.072 0.000 1.075 246 T CA -0.241 61.827 62.100 -0.054 0.000 1.005 246 T CB 1.410 70.248 68.868 -0.050 0.000 1.136 246 T HN -0.056 nan 8.240 nan 0.000 0.498 247 C N 0.803 120.065 119.300 -0.064 0.000 2.413 247 C HA -0.032 4.507 4.460 0.132 0.000 0.277 247 C C 2.615 177.539 174.990 -0.110 0.000 1.265 247 C CA 0.923 59.891 59.018 -0.084 0.000 1.752 247 C CB -1.359 26.344 27.740 -0.062 0.000 1.998 247 C HN 1.009 nan 8.230 nan 0.000 0.489 248 E N 0.918 121.064 120.200 -0.090 0.000 2.077 248 E HA -0.142 4.288 4.350 0.132 0.000 0.193 248 E C 2.241 178.764 176.600 -0.128 0.000 0.989 248 E CA 0.977 57.320 56.400 -0.094 0.000 0.800 248 E CB -0.309 29.354 29.700 -0.061 0.000 0.746 248 E HN 0.541 nan 8.360 nan 0.000 0.452 249 E N 0.170 120.288 120.200 -0.137 0.000 2.047 249 E HA -0.162 4.267 4.350 0.132 0.000 0.191 249 E C 2.046 178.461 176.600 -0.307 0.000 0.987 249 E CA 0.762 57.040 56.400 -0.203 0.000 0.799 249 E CB -0.298 29.296 29.700 -0.178 0.000 0.752 249 E HN 0.314 nan 8.360 nan 0.000 0.449 250 M N -0.117 119.336 119.600 -0.245 0.000 2.082 250 M HA -0.221 4.338 4.480 0.132 0.000 0.258 250 M C 1.965 178.082 176.300 -0.306 0.000 1.069 250 M CA 1.467 56.611 55.300 -0.259 0.000 1.102 250 M CB -0.001 32.480 32.600 -0.199 0.000 1.336 250 M HN 0.041 nan 8.290 nan 0.000 0.404 251 M N -0.133 119.294 119.600 -0.288 0.000 2.175 251 M HA -0.158 4.401 4.480 0.132 0.000 0.264 251 M C 1.960 178.063 176.300 -0.328 0.000 1.063 251 M CA 1.634 56.721 55.300 -0.355 0.000 1.119 251 M CB -1.171 31.253 32.600 -0.295 0.000 1.377 251 M HN 0.256 nan 8.290 nan 0.000 0.415 252 K N -0.123 120.119 120.400 -0.264 0.000 2.103 252 K HA -0.154 4.245 4.320 0.132 0.000 0.207 252 K C 2.144 178.577 176.600 -0.278 0.000 1.048 252 K CA 1.385 57.557 56.287 -0.193 0.000 0.930 252 K CB 0.026 32.447 32.500 -0.131 0.000 0.716 252 K HN 0.292 nan 8.250 nan 0.000 0.444 253 R N -0.306 119.843 120.500 -0.586 0.000 2.062 253 R HA -0.035 4.384 4.340 0.132 0.000 0.229 253 R C 2.378 178.660 176.300 -0.030 0.000 1.128 253 R CA 1.130 56.821 56.100 -0.682 0.000 0.960 253 R CB -0.314 29.446 30.300 -0.899 0.000 0.855 253 R HN 0.154 nan 8.270 nan 0.000 0.432 254 A N 1.319 124.067 122.820 -0.121 0.000 1.908 254 A HA -0.064 4.335 4.320 0.132 0.000 0.218 254 A C 1.434 179.048 177.584 0.051 0.000 1.181 254 A CA 0.966 52.973 52.037 -0.050 0.000 0.627 254 A CB -0.584 18.240 19.000 -0.294 0.000 0.818 254 A HN 0.058 nan 8.150 nan 0.000 0.445 258 K N 0.895 121.430 120.400 0.225 0.000 2.032 258 K HA -0.157 4.242 4.320 0.132 0.000 0.209 258 K C 1.429 178.126 176.600 0.161 0.000 1.048 258 K CA 1.954 58.356 56.287 0.192 0.000 0.927 258 K CB -0.181 32.461 32.500 0.237 0.000 0.712 258 K HN 0.611 nan 8.250 nan 0.000 0.441 259 E N 0.413 120.715 120.200 0.170 0.000 2.268 259 E HA -0.114 4.315 4.350 0.132 0.000 0.195 259 E C 1.852 178.536 176.600 0.138 0.000 0.995 259 E CA 0.690 57.173 56.400 0.138 0.000 0.836 259 E CB 0.050 29.828 29.700 0.130 0.000 0.763 259 E HN 0.343 nan 8.360 nan 0.000 0.491 260 L N -0.626 120.700 121.223 0.171 0.000 2.509 260 L HA 0.121 4.540 4.340 0.132 0.000 0.222 260 L C 1.474 178.485 176.870 0.234 0.000 1.123 260 L CA 0.390 55.345 54.840 0.193 0.000 0.856 260 L CB 0.071 42.250 42.059 0.199 0.000 0.985 260 L HN 0.275 nan 8.230 nan 0.000 0.456 261 G N 0.626 109.540 108.800 0.190 0.000 2.148 261 G HA2 -0.267 3.772 3.960 0.132 0.000 0.254 261 G HA3 -0.267 3.772 3.960 0.132 0.000 0.254 261 G C 0.397 175.429 174.900 0.220 0.000 0.981 261 G CA 0.291 45.510 45.100 0.198 0.000 0.670 261 G HN 0.259 nan 8.290 nan 0.000 0.528 262 V N -2.088 117.923 119.914 0.161 0.000 2.834 262 V HA 0.715 4.914 4.120 0.132 0.000 0.301 262 V C 0.004 176.143 176.094 0.076 0.000 1.066 262 V CA -0.897 61.449 62.300 0.078 0.000 1.052 262 V CB 1.252 33.069 31.823 -0.011 0.000 1.021 262 V HN 0.048 nan 8.190 nan 0.000 0.480 263 P HA 0.231 nan 4.420 nan 0.000 0.227 263 P C 0.136 177.460 177.300 0.041 0.000 1.161 263 P CA 0.833 63.976 63.100 0.071 0.000 0.788 263 P CB 0.534 32.306 31.700 0.120 0.000 0.822 264 I N -0.280 120.315 120.570 0.043 0.000 2.722 264 I HA 0.353 4.602 4.170 0.132 0.000 0.292 264 I C -1.209 174.904 176.117 -0.005 0.000 1.267 264 I CA -1.557 59.738 61.300 -0.009 0.000 1.036 264 I CB 2.278 40.248 38.000 -0.049 0.000 1.281 264 I HN -0.250 nan 8.210 nan 0.000 0.423 265 I N 4.602 125.153 120.570 -0.031 0.000 3.067 265 I HA 0.680 4.930 4.170 0.132 0.000 0.312 265 I C -0.750 175.355 176.117 -0.020 0.000 1.073 265 I CA -0.946 60.349 61.300 -0.008 0.000 1.016 265 I CB 2.134 40.151 38.000 0.028 0.000 1.227 265 I HN 0.698 nan 8.210 nan 0.000 0.456 266 M N 1.723 121.355 119.600 0.053 0.000 2.716 266 M HA 0.649 5.208 4.480 0.132 0.000 0.307 266 M C -1.362 175.037 176.300 0.165 0.000 1.223 266 M CA -0.520 54.844 55.300 0.106 0.000 0.871 266 M CB 2.062 34.790 32.600 0.213 0.000 1.739 266 M HN 0.777 nan 8.290 nan 0.000 0.475 267 H N -0.404 118.685 119.070 0.031 0.000 2.974 267 H HA 0.449 5.082 4.556 0.127 0.000 0.366 267 H C -2.018 173.343 175.328 0.055 0.000 1.155 267 H CA -0.627 55.433 56.048 0.020 0.000 1.186 267 H CB 1.746 31.506 29.762 -0.004 0.000 1.799 267 H HN 0.758 nan 8.280 nan 0.000 0.541 268 D N 4.864 124.982 120.400 -0.470 0.000 2.441 268 D HA 0.018 4.737 4.640 0.132 0.000 0.221 268 D C 0.750 176.706 176.300 -0.573 0.000 1.156 268 D CA -0.229 53.569 54.000 -0.336 0.000 0.896 268 D CB -0.059 40.600 40.800 -0.235 0.000 1.028 268 D HN 0.620 nan 8.370 nan 0.000 0.509 269 Y N 1.126 121.129 120.300 -0.495 0.000 2.293 269 Y HA -0.048 4.589 4.550 0.146 0.000 0.291 269 Y C 1.313 176.917 175.900 -0.492 0.000 1.137 269 Y CA 0.879 58.717 58.100 -0.436 0.000 1.202 269 Y CB -0.466 37.849 38.460 -0.242 0.000 0.990 269 Y HN 0.228 nan 8.280 nan 0.000 0.537 270 L N 0.440 121.136 121.223 -0.878 0.000 2.162 270 L HA -0.046 4.373 4.340 0.132 0.000 0.205 270 L C 2.609 179.204 176.870 -0.459 0.000 1.086 270 L CA 1.494 55.843 54.840 -0.819 0.000 0.778 270 L CB -0.764 40.845 42.059 -0.749 0.000 0.928 270 L HN 0.423 nan 8.230 nan 0.000 0.446 271 T N -3.572 110.775 114.554 -0.344 0.000 2.978 271 T HA 0.006 4.435 4.350 0.132 0.000 0.262 271 T C 1.879 176.462 174.700 -0.196 0.000 1.063 271 T CA 0.801 62.764 62.100 -0.227 0.000 1.140 271 T CB -0.448 68.316 68.868 -0.174 0.000 0.886 271 T HN 0.313 nan 8.240 nan 0.000 0.470 272 G N 1.295 109.948 108.800 -0.245 0.000 2.396 272 G HA2 0.446 4.485 3.960 0.132 0.000 0.214 272 G HA3 0.446 4.485 3.960 0.132 0.000 0.214 272 G C 0.852 175.717 174.900 -0.058 0.000 1.166 272 G CA 0.205 45.242 45.100 -0.105 0.000 0.793 272 G HN 1.213 nan 8.290 nan 0.000 0.533 273 G N -1.867 106.836 108.800 -0.162 0.000 2.587 273 G HA2 -0.012 4.027 3.960 0.132 0.000 0.686 273 G HA3 -0.012 4.027 3.960 0.132 0.000 0.686 273 G C 0.137 174.972 174.900 -0.108 0.000 1.236 273 G CA -0.188 44.793 45.100 -0.198 0.000 0.820 273 G HN 0.069 nan 8.290 nan 0.000 0.645 274 F N 0.634 120.578 119.950 -0.009 0.000 2.134 274 F HA -0.030 4.573 4.527 0.127 0.000 0.299 274 F C 3.132 178.956 175.800 0.040 0.000 1.097 274 F CA 2.399 60.409 58.000 0.017 0.000 1.264 274 F CB -0.691 38.268 39.000 -0.069 0.000 1.001 274 F HN 0.554 nan 8.300 nan 0.000 0.479 275 T N -0.231 114.442 114.554 0.197 0.000 2.708 275 T HA -0.171 4.258 4.350 0.132 0.000 0.266 275 T C 2.307 177.051 174.700 0.074 0.000 1.037 275 T CA 1.401 63.572 62.100 0.119 0.000 1.146 275 T CB -0.701 68.216 68.868 0.082 0.000 0.865 275 T HN 0.280 nan 8.240 nan 0.000 0.435 276 A N 1.958 124.814 122.820 0.060 0.000 1.898 276 A HA -0.132 4.267 4.320 0.132 0.000 0.216 276 A C 2.264 179.816 177.584 -0.054 0.000 1.181 276 A CA 1.570 53.606 52.037 -0.001 0.000 0.620 276 A CB -0.784 18.227 19.000 0.019 0.000 0.819 276 A HN 0.547 nan 8.150 nan 0.000 0.442 277 N N -0.473 118.276 118.700 0.082 0.000 2.084 277 N HA -0.148 4.671 4.740 0.132 0.000 0.190 277 N C 1.631 177.168 175.510 0.045 0.000 1.030 277 N CA 2.056 55.158 53.050 0.086 0.000 0.849 277 N CB -0.165 38.501 38.487 0.299 0.000 1.012 277 N HN 0.432 nan 8.380 nan 0.000 0.423 278 T N 0.134 114.747 114.554 0.097 0.000 2.708 278 T HA -0.069 4.360 4.350 0.132 0.000 0.266 278 T C 2.130 176.849 174.700 0.031 0.000 1.037 278 T CA 1.317 63.464 62.100 0.078 0.000 1.146 278 T CB -0.364 68.569 68.868 0.108 0.000 0.865 278 T HN 0.203 nan 8.240 nan 0.000 0.435 279 S N 1.199 116.907 115.700 0.012 0.000 2.370 279 S HA -0.069 4.480 4.470 0.132 0.000 0.226 279 S C 1.928 176.524 174.600 -0.007 0.000 1.033 279 S CA 0.839 59.037 58.200 -0.002 0.000 1.011 279 S CB -0.496 62.689 63.200 -0.026 0.000 0.852 279 S HN 0.238 nan 8.310 nan 0.000 0.457 280 L N 1.669 122.850 121.223 -0.071 0.000 2.056 280 L HA 0.055 4.474 4.340 0.132 0.000 0.207 280 L C 2.375 179.252 176.870 0.012 0.000 1.078 280 L CA 1.791 56.585 54.840 -0.077 0.000 0.749 280 L CB -1.094 40.811 42.059 -0.257 0.000 0.901 280 L HN 0.248 nan 8.230 nan 0.000 0.433 281 A N -0.316 122.498 122.820 -0.011 0.000 1.908 281 A HA -0.211 4.188 4.320 0.132 0.000 0.218 281 A C 2.274 179.851 177.584 -0.012 0.000 1.181 281 A CA 2.157 54.185 52.037 -0.014 0.000 0.627 281 A CB -0.882 18.105 19.000 -0.021 0.000 0.818 281 A HN 0.497 nan 8.150 nan 0.000 0.445 282 I N -2.195 118.380 120.570 0.009 0.000 2.226 282 I HA -0.272 3.977 4.170 0.132 0.000 0.245 282 I C 2.449 178.577 176.117 0.018 0.000 1.100 282 I CA 1.776 63.078 61.300 0.003 0.000 1.374 282 I CB -0.431 37.578 38.000 0.014 0.000 1.057 282 I HN 0.528 nan 8.210 nan 0.000 0.413 283 Y N 1.058 121.333 120.300 -0.043 0.000 2.128 283 Y HA -0.350 4.277 4.550 0.130 0.000 0.284 283 Y C 2.748 178.638 175.900 -0.017 0.000 1.154 283 Y CA 1.702 59.785 58.100 -0.030 0.000 1.149 283 Y CB -0.487 37.952 38.460 -0.035 0.000 0.976 283 Y HN 0.205 nan 8.280 nan 0.000 0.505 284 C N 0.054 119.391 119.300 0.062 0.000 2.429 284 C HA -0.170 4.369 4.460 0.132 0.000 0.277 284 C C 2.742 177.696 174.990 -0.060 0.000 1.262 284 C CA 1.435 60.467 59.018 0.023 0.000 1.733 284 C CB -1.264 26.518 27.740 0.069 0.000 2.010 284 C HN 0.586 nan 8.230 nan 0.000 0.483 285 R N 1.850 122.262 120.500 -0.146 0.000 2.096 285 R HA -0.133 4.286 4.340 0.132 0.000 0.240 285 R C 1.490 177.708 176.300 -0.137 0.000 1.139 285 R CA 2.155 58.128 56.100 -0.211 0.000 0.952 285 R CB -0.922 29.272 30.300 -0.178 0.000 0.854 285 R HN 0.454 nan 8.270 nan 0.000 0.436 286 D N -0.536 119.766 120.400 -0.162 0.000 2.348 286 D HA -0.029 4.690 4.640 0.132 0.000 0.216 286 D C 0.403 176.578 176.300 -0.208 0.000 0.970 286 D CA 0.769 54.668 54.000 -0.169 0.000 0.889 286 D CB 0.052 40.748 40.800 -0.173 0.000 0.912 286 D HN 0.369 nan 8.370 nan 0.000 0.524 287 N N -0.846 117.699 118.700 -0.258 0.000 2.143 287 N HA 0.103 4.922 4.740 0.132 0.000 0.222 287 N C 0.849 176.321 175.510 -0.064 0.000 1.264 287 N CA 0.365 53.273 53.050 -0.236 0.000 0.897 287 N CB 1.963 40.137 38.487 -0.522 0.000 1.092 287 N HN 0.053 nan 8.380 nan 0.000 0.516 288 G N 1.769 110.590 108.800 0.034 0.000 2.198 288 G HA2 -0.265 3.774 3.960 0.132 0.000 0.257 288 G HA3 -0.265 3.774 3.960 0.132 0.000 0.257 288 G C -0.182 174.761 174.900 0.073 0.000 1.042 288 G CA 0.081 45.258 45.100 0.128 0.000 0.791 288 G HN 0.232 nan 8.290 nan 0.000 0.502 289 L N 0.014 121.321 121.223 0.139 0.000 2.307 289 L HA 0.546 4.965 4.340 0.132 0.000 0.282 289 L C 1.194 178.141 176.870 0.128 0.000 1.051 289 L CA -1.035 53.861 54.840 0.093 0.000 0.804 289 L CB 1.149 43.275 42.059 0.113 0.000 1.197 289 L HN 0.084 nan 8.230 nan 0.000 0.431 290 L N 3.787 124.991 121.223 -0.031 0.000 2.439 290 L HA 0.214 4.633 4.340 0.132 0.000 0.269 290 L C -0.392 176.420 176.870 -0.096 0.000 1.179 290 L CA -0.248 54.560 54.840 -0.053 0.000 0.828 290 L CB 0.745 42.699 42.059 -0.175 0.000 1.106 290 L HN 0.380 nan 8.230 nan 0.000 0.467 291 L N 2.742 123.881 121.223 -0.139 0.000 2.377 291 L HA 0.343 4.762 4.340 0.132 0.000 0.270 291 L C -0.599 176.093 176.870 -0.297 0.000 0.991 291 L CA -0.259 54.485 54.840 -0.161 0.000 0.851 291 L CB 0.989 43.005 42.059 -0.071 0.000 1.218 291 L HN 0.475 nan 8.230 nan 0.000 0.420 292 H N 5.413 124.187 119.070 -0.493 0.000 2.562 292 H HA 0.553 5.178 4.556 0.116 0.000 0.314 292 H C -0.818 174.376 175.328 -0.222 0.000 1.079 292 H CA -0.483 55.224 56.048 -0.569 0.000 1.349 292 H CB 0.736 29.848 29.762 -1.083 0.000 1.432 292 H HN 0.503 nan 8.280 nan 0.000 0.479 293 I N 5.857 126.073 120.570 -0.589 0.000 2.321 293 I HA 0.110 4.359 4.170 0.132 0.000 0.291 293 I C 0.191 176.112 176.117 -0.327 0.000 0.998 293 I CA -0.370 60.728 61.300 -0.336 0.000 1.227 293 I CB 0.793 38.590 38.000 -0.339 0.000 1.368 293 I HN 0.729 nan 8.210 nan 0.000 0.466 294 H N 7.469 126.425 119.070 -0.191 0.000 2.473 294 H HA 0.301 4.935 4.556 0.129 0.000 0.327 294 H C 0.438 175.721 175.328 -0.074 0.000 1.105 294 H CA -0.410 55.493 56.048 -0.241 0.000 1.280 294 H CB 1.410 31.062 29.762 -0.183 0.000 1.450 294 H HN 0.579 nan 8.280 nan 0.000 0.492 295 R N 3.116 123.415 120.500 -0.336 0.000 2.480 295 R HA 0.383 4.802 4.340 0.132 0.000 0.277 295 R C 0.187 176.478 176.300 -0.016 0.000 1.008 295 R CA -0.391 55.684 56.100 -0.041 0.000 1.090 295 R CB -0.008 30.243 30.300 -0.082 0.000 1.234 295 R HN 0.370 nan 8.270 nan 0.000 0.549 296 A N 1.584 124.492 122.820 0.146 0.000 2.598 296 A HA 0.014 4.413 4.320 0.132 0.000 0.239 296 A C 0.964 178.538 177.584 -0.018 0.000 1.032 296 A CA 1.022 53.148 52.037 0.149 0.000 0.760 296 A CB -0.180 18.899 19.000 0.132 0.000 0.946 296 A HN 0.845 nan 8.150 nan 0.000 0.512 297 M N 0.207 119.783 119.600 -0.040 0.000 3.023 297 M HA -0.293 4.266 4.480 0.132 0.000 0.214 297 M C 1.114 177.334 176.300 -0.132 0.000 0.575 297 M CA 1.797 57.033 55.300 -0.107 0.000 0.820 297 M CB -1.978 30.544 32.600 -0.129 0.000 2.925 297 M HN 1.295 nan 8.290 nan 0.000 0.297 298 H N -0.556 118.434 119.070 -0.134 0.000 2.353 298 H HA 0.140 4.777 4.556 0.136 0.000 0.298 298 H C 1.682 176.963 175.328 -0.078 0.000 1.103 298 H CA 2.257 58.250 56.048 -0.091 0.000 1.293 298 H CB -0.585 29.139 29.762 -0.063 0.000 1.372 298 H HN 0.492 nan 8.280 nan 0.000 0.501 299 A N 1.063 123.295 122.820 -0.981 0.000 2.119 299 A HA 0.015 4.414 4.320 0.132 0.000 0.217 299 A C 2.503 179.922 177.584 -0.274 0.000 1.153 299 A CA 0.987 52.643 52.037 -0.635 0.000 0.692 299 A CB -0.680 17.943 19.000 -0.629 0.000 0.799 299 A HN 0.364 nan 8.150 nan 0.000 0.458 300 V N -0.121 119.664 119.914 -0.214 0.000 2.407 300 V HA -0.260 3.939 4.120 0.132 0.000 0.248 300 V C 2.262 178.319 176.094 -0.062 0.000 1.055 300 V CA 2.199 64.432 62.300 -0.112 0.000 1.049 300 V CB -0.521 31.245 31.823 -0.095 0.000 0.662 300 V HN 0.621 nan 8.190 nan 0.000 0.455 301 I N 0.625 121.159 120.570 -0.060 0.000 2.731 301 I HA -0.041 4.208 4.170 0.132 0.000 0.260 301 I C 1.783 177.908 176.117 0.014 0.000 1.138 301 I CA 1.264 62.558 61.300 -0.010 0.000 1.461 301 I CB -0.138 37.866 38.000 0.007 0.000 1.128 301 I HN 0.467 nan 8.210 nan 0.000 0.438 302 D N -0.407 119.989 120.400 -0.007 0.000 2.433 302 D HA -0.036 4.683 4.640 0.132 0.000 0.211 302 D C 1.846 178.134 176.300 -0.020 0.000 1.114 302 D CA -0.028 53.978 54.000 0.010 0.000 0.837 302 D CB 0.025 40.867 40.800 0.071 0.000 0.984 302 D HN -0.052 nan 8.370 nan 0.000 0.505 303 R N 0.283 120.762 120.500 -0.035 0.000 2.057 303 R HA 0.041 4.460 4.340 0.132 0.000 0.229 303 R C 0.483 176.800 176.300 0.028 0.000 1.136 303 R CA 1.136 57.220 56.100 -0.027 0.000 0.952 303 R CB -0.208 30.056 30.300 -0.060 0.000 0.848 303 R HN 0.036 nan 8.270 nan 0.000 0.430 304 Q N 0.631 120.462 119.800 0.052 0.000 2.288 304 Q HA 0.055 4.474 4.340 0.132 0.000 0.254 304 Q C 0.397 176.465 176.000 0.114 0.000 0.932 304 Q CA 0.149 56.001 55.803 0.081 0.000 0.902 304 Q CB 1.260 30.053 28.738 0.092 0.000 1.203 304 Q HN 0.262 nan 8.270 nan 0.000 0.415 305 R N 2.273 122.840 120.500 0.111 0.000 2.148 305 R HA -0.130 4.289 4.340 0.132 0.000 0.227 305 R C 1.258 177.631 176.300 0.122 0.000 1.103 305 R CA 1.533 57.707 56.100 0.123 0.000 0.983 305 R CB 0.305 30.667 30.300 0.103 0.000 0.874 305 R HN 0.648 nan 8.270 nan 0.000 0.451 306 N N -1.209 117.568 118.700 0.128 0.000 2.405 306 N HA -0.098 4.721 4.740 0.132 0.000 0.175 306 N C -0.285 175.348 175.510 0.205 0.000 1.051 306 N CA 0.671 53.804 53.050 0.138 0.000 0.899 306 N CB 0.101 38.660 38.487 0.120 0.000 1.000 306 N HN 0.251 nan 8.380 nan 0.000 0.451 307 H N -1.420 117.721 119.070 0.118 0.000 2.954 307 H HA 0.574 5.209 4.556 0.132 0.000 0.361 307 H C 0.135 175.571 175.328 0.180 0.000 1.122 307 H CA 0.398 56.547 56.048 0.169 0.000 1.217 307 H CB 1.544 31.392 29.762 0.144 0.000 1.776 307 H HN 0.346 nan 8.280 nan 0.000 0.533 308 G N 2.359 111.115 108.800 -0.073 0.000 2.295 308 G HA2 -0.037 4.002 3.960 0.132 0.000 0.195 308 G HA3 -0.037 4.002 3.960 0.132 0.000 0.195 308 G C -1.506 173.422 174.900 0.047 0.000 1.269 308 G CA -0.304 44.802 45.100 0.010 0.000 1.170 308 G HN 0.664 nan 8.290 nan 0.000 0.511 309 I N 0.810 121.401 120.570 0.034 0.000 2.569 309 I HA 0.338 4.587 4.170 0.132 0.000 0.290 309 I C 0.143 176.322 176.117 0.104 0.000 1.088 309 I CA -0.893 60.439 61.300 0.053 0.000 1.047 309 I CB 2.086 40.093 38.000 0.011 0.000 1.237 309 I HN 0.696 nan 8.210 nan 0.000 0.421 310 H N 4.605 123.701 119.070 0.043 0.000 2.790 310 H HA 0.022 4.656 4.556 0.131 0.000 0.358 310 H C 0.389 175.791 175.328 0.122 0.000 1.103 310 H CA 0.635 56.741 56.048 0.097 0.000 1.426 310 H CB 1.108 30.916 29.762 0.076 0.000 1.424 310 H HN 0.654 nan 8.280 nan 0.000 0.599 311 F N 5.013 124.745 119.950 -0.363 0.000 2.202 311 F HA -0.206 4.397 4.527 0.126 0.000 0.301 311 F C 2.640 178.378 175.800 -0.102 0.000 1.082 311 F CA 1.701 59.564 58.000 -0.229 0.000 1.313 311 F CB -0.134 38.593 39.000 -0.454 0.000 1.024 311 F HN 0.683 nan 8.300 nan 0.000 0.495 312 R N -0.165 120.392 120.500 0.095 0.000 2.117 312 R HA -0.150 4.269 4.340 0.132 0.000 0.243 312 R C 1.775 178.042 176.300 -0.055 0.000 1.143 312 R CA 2.075 58.193 56.100 0.030 0.000 0.968 312 R CB -1.526 28.970 30.300 0.326 0.000 0.863 312 R HN 0.298 nan 8.270 nan 0.000 0.444 313 V N 1.886 121.806 119.914 0.010 0.000 2.379 313 V HA -0.162 4.037 4.120 0.132 0.000 0.245 313 V C 2.498 178.625 176.094 0.056 0.000 1.044 313 V CA 1.524 63.832 62.300 0.014 0.000 1.036 313 V CB -0.420 31.395 31.823 -0.014 0.000 0.664 313 V HN 0.278 nan 8.190 nan 0.000 0.453 314 L N 0.246 121.468 121.223 -0.001 0.000 2.131 314 L HA -0.125 4.294 4.340 0.132 0.000 0.210 314 L C 2.689 179.487 176.870 -0.120 0.000 1.092 314 L CA 1.440 56.332 54.840 0.087 0.000 0.759 314 L CB -0.810 41.320 42.059 0.119 0.000 0.903 314 L HN 0.359 nan 8.230 nan 0.000 0.435 315 A N 0.216 122.678 122.820 -0.596 0.000 1.897 315 A HA -0.160 4.239 4.320 0.132 0.000 0.215 315 A C 2.352 179.819 177.584 -0.196 0.000 1.181 315 A CA 1.273 52.985 52.037 -0.542 0.000 0.620 315 A CB -0.249 18.296 19.000 -0.758 0.000 0.821 315 A HN 0.272 nan 8.150 nan 0.000 0.443 316 K N -0.136 120.243 120.400 -0.036 0.000 2.032 316 K HA -0.115 4.284 4.320 0.132 0.000 0.209 316 K C 2.314 178.962 176.600 0.080 0.000 1.048 316 K CA 1.202 57.596 56.287 0.178 0.000 0.927 316 K CB -0.366 32.281 32.500 0.244 0.000 0.712 316 K HN 0.432 nan 8.250 nan 0.000 0.441 317 A N 1.907 124.763 122.820 0.061 0.000 1.908 317 A HA -0.172 4.227 4.320 0.132 0.000 0.218 317 A C 2.070 179.636 177.584 -0.029 0.000 1.181 317 A CA 1.167 53.201 52.037 -0.005 0.000 0.627 317 A CB -0.593 18.443 19.000 0.061 0.000 0.818 317 A HN 0.261 nan 8.150 nan 0.000 0.445 318 L N -0.577 120.641 121.223 -0.010 0.000 2.056 318 L HA -0.121 4.298 4.340 0.132 0.000 0.207 318 L C 2.509 179.240 176.870 -0.231 0.000 1.078 318 L CA 2.234 56.950 54.840 -0.206 0.000 0.749 318 L CB -0.791 40.912 42.059 -0.592 0.000 0.901 318 L HN 0.529 nan 8.230 nan 0.000 0.433 319 R N -0.514 119.833 120.500 -0.254 0.000 2.105 319 R HA -0.201 4.218 4.340 0.132 0.000 0.239 319 R C 2.316 178.453 176.300 -0.272 0.000 1.135 319 R CA 1.937 57.831 56.100 -0.343 0.000 0.967 319 R CB -0.111 29.806 30.300 -0.638 0.000 0.861 319 R HN 0.360 nan 8.270 nan 0.000 0.442 320 M N -1.140 118.311 119.600 -0.248 0.000 2.123 320 M HA -0.106 4.453 4.480 0.132 0.000 0.263 320 M C 2.484 178.678 176.300 -0.177 0.000 1.069 320 M CA 1.645 56.707 55.300 -0.396 0.000 1.133 320 M CB -0.219 31.845 32.600 -0.895 0.000 1.356 320 M HN 0.120 nan 8.290 nan 0.000 0.415 321 S N -0.330 115.313 115.700 -0.094 0.000 2.368 321 S HA 0.047 4.596 4.470 0.132 0.000 0.225 321 S C 0.826 175.447 174.600 0.036 0.000 1.030 321 S CA 1.305 59.545 58.200 0.067 0.000 0.999 321 S CB -0.378 62.931 63.200 0.181 0.000 0.844 321 S HN 0.676 nan 8.310 nan 0.000 0.459 322 G N -1.561 107.208 108.800 -0.051 0.000 3.239 322 G HA2 0.421 4.460 3.960 0.132 0.000 0.666 322 G HA3 0.421 4.460 3.960 0.132 0.000 0.666 322 G C -0.334 174.496 174.900 -0.117 0.000 1.313 322 G CA -0.462 44.592 45.100 -0.077 0.000 1.001 322 G HN 1.015 nan 8.290 nan 0.000 0.573 323 G N 0.807 109.518 108.800 -0.147 0.000 2.716 323 G HA2 0.584 4.623 3.960 0.132 0.000 0.299 323 G HA3 0.584 4.623 3.960 0.132 0.000 0.299 323 G C -0.079 174.739 174.900 -0.137 0.000 1.450 323 G CA 0.251 45.252 45.100 -0.164 0.000 0.968 323 G HN 0.348 nan 8.290 nan 0.000 0.566 324 D N -0.011 120.319 120.400 -0.117 0.000 2.183 324 D HA 0.057 4.776 4.640 0.132 0.000 0.205 324 D C 0.475 176.833 176.300 0.097 0.000 0.962 324 D CA 1.187 55.165 54.000 -0.038 0.000 0.849 324 D CB 0.267 41.037 40.800 -0.050 0.000 0.978 324 D HN 0.612 nan 8.370 nan 0.000 0.488 325 H N -0.947 118.003 119.070 -0.200 0.000 2.679 325 H HA 0.559 5.149 4.556 0.057 0.000 0.367 325 H C -1.082 174.056 175.328 -0.316 0.000 1.162 325 H CA -1.104 54.807 56.048 -0.228 0.000 1.181 325 H CB 2.679 32.314 29.762 -0.212 0.000 1.693 325 H HN -0.124 nan 8.280 nan 0.000 0.538 326 L N 1.628 122.781 121.223 -0.116 0.000 2.455 326 L HA 0.227 4.646 4.340 0.132 0.000 0.264 326 L C -0.807 176.035 176.870 -0.047 0.000 0.968 326 L CA -0.411 54.350 54.840 -0.132 0.000 0.827 326 L CB 1.642 43.630 42.059 -0.119 0.000 1.317 326 L HN 0.709 nan 8.230 nan 0.000 0.407 327 H N 2.498 121.447 119.070 -0.201 0.000 2.928 327 H HA 0.162 4.796 4.556 0.130 0.000 0.338 327 H C 0.286 175.533 175.328 -0.135 0.000 1.047 327 H CA 0.889 56.823 56.048 -0.189 0.000 1.435 327 H CB 1.011 30.584 29.762 -0.316 0.000 1.428 327 H HN 0.775 nan 8.280 nan 0.000 0.590 328 S N 1.708 117.406 115.700 -0.004 0.000 2.632 328 S HA 0.304 4.854 4.470 0.132 0.000 0.237 328 S C 0.961 175.686 174.600 0.208 0.000 1.037 328 S CA 0.111 58.444 58.200 0.222 0.000 1.009 328 S CB 1.187 64.619 63.200 0.387 0.000 0.974 328 S HN 1.083 nan 8.310 nan 0.000 0.544 329 G N 1.174 109.980 108.800 0.012 0.000 2.712 329 G HA2 -0.058 3.981 3.960 0.132 0.000 0.683 329 G HA3 -0.058 3.981 3.960 0.132 0.000 0.683 329 G C 0.251 175.204 174.900 0.089 0.000 1.320 329 G CA 0.161 45.281 45.100 0.034 0.000 0.847 329 G HN 0.970 nan 8.290 nan 0.000 0.553 330 T N -3.101 111.481 114.554 0.047 0.000 2.959 330 T HA 0.447 4.876 4.350 0.132 0.000 0.254 330 T C 1.879 176.647 174.700 0.114 0.000 1.003 330 T CA 1.355 63.489 62.100 0.057 0.000 0.950 330 T CB 0.427 69.216 68.868 -0.131 0.000 1.090 330 T HN 2.278 nan 8.240 nan 0.000 0.503 331 V N 0.884 120.838 119.914 0.067 0.000 0.489 331 V HA -0.336 3.863 4.120 0.132 0.000 0.092 331 V C 2.072 178.172 176.094 0.011 0.000 2.367 331 V CA 2.053 64.371 62.300 0.031 0.000 3.630 331 V CB -1.979 29.845 31.823 0.002 0.000 0.914 331 V HN 0.726 nan 8.190 nan 0.000 0.957 332 V N -1.265 118.627 119.914 -0.038 0.000 3.647 332 V HA 0.685 4.884 4.120 0.132 0.000 0.279 332 V C 1.242 177.233 176.094 -0.171 0.000 1.314 332 V CA 1.255 63.514 62.300 -0.067 0.000 1.125 332 V CB -0.013 31.763 31.823 -0.078 0.000 0.907 332 V HN 0.896 nan 8.190 nan 0.000 0.434 333 G N 1.387 110.035 108.800 -0.254 0.000 2.574 333 G HA2 0.287 4.326 3.960 0.132 0.000 0.248 333 G HA3 0.287 4.326 3.960 0.132 0.000 0.248 333 G C 0.721 175.294 174.900 -0.545 0.000 1.422 333 G CA 0.027 44.878 45.100 -0.416 0.000 1.051 333 G HN 0.480 nan 8.290 nan 0.000 0.560 334 K N -1.211 118.657 120.400 -0.887 0.000 2.366 334 K HA 0.170 4.569 4.320 0.132 0.000 0.198 334 K C 0.137 176.536 176.600 -0.334 0.000 1.044 334 K CA 0.363 56.111 56.287 -0.898 0.000 0.973 334 K CB -0.220 31.761 32.500 -0.866 0.000 0.767 334 K HN 0.176 nan 8.250 nan 0.000 0.475 335 L N 1.659 122.739 121.223 -0.239 0.000 2.334 335 L HA 0.325 4.744 4.340 0.132 0.000 0.273 335 L C -0.138 176.691 176.870 -0.068 0.000 1.013 335 L CA -0.972 53.790 54.840 -0.131 0.000 0.816 335 L CB 1.836 43.834 42.059 -0.102 0.000 1.278 335 L HN 0.064 nan 8.230 nan 0.000 0.431 336 E N 0.723 120.900 120.200 -0.039 0.000 2.384 336 E HA 0.461 4.890 4.350 0.132 0.000 0.266 336 E C -0.335 176.289 176.600 0.040 0.000 1.012 336 E CA 0.007 56.413 56.400 0.009 0.000 0.901 336 E CB 0.745 30.450 29.700 0.008 0.000 0.967 336 E HN 0.760 nan 8.360 nan 0.000 0.435 337 G N 4.184 113.024 108.800 0.067 0.000 2.020 337 G HA2 -0.016 4.023 3.960 0.132 0.000 0.304 337 G HA3 -0.016 4.023 3.960 0.132 0.000 0.304 337 G C -1.054 173.895 174.900 0.082 0.000 1.500 337 G CA -0.703 44.460 45.100 0.106 0.000 1.120 337 G HN 0.457 nan 8.290 nan 0.000 0.555 338 E N 2.230 122.487 120.200 0.094 0.000 2.392 338 E HA 0.110 4.539 4.350 0.132 0.000 0.264 338 E C 1.457 178.061 176.600 0.006 0.000 1.024 338 E CA -0.510 55.926 56.400 0.060 0.000 0.903 338 E CB 1.010 30.758 29.700 0.080 0.000 0.963 338 E HN 0.590 nan 8.360 nan 0.000 0.432 339 R N 3.257 123.745 120.500 -0.020 0.000 2.094 339 R HA -0.201 4.218 4.340 0.132 0.000 0.239 339 R C 1.434 177.666 176.300 -0.113 0.000 1.137 339 R CA 1.821 57.874 56.100 -0.078 0.000 0.943 339 R CB 0.083 30.347 30.300 -0.060 0.000 0.850 339 R HN 0.507 nan 8.270 nan 0.000 0.433 340 E N 0.033 120.191 120.200 -0.069 0.000 2.072 340 E HA -0.111 4.318 4.350 0.132 0.000 0.190 340 E C 2.169 178.718 176.600 -0.085 0.000 0.982 340 E CA 0.969 57.324 56.400 -0.074 0.000 0.803 340 E CB -0.388 29.288 29.700 -0.041 0.000 0.755 340 E HN 0.196 nan 8.360 nan 0.000 0.453 341 V N 1.546 121.440 119.914 -0.034 0.000 2.278 341 V HA -0.299 3.901 4.120 0.132 0.000 0.251 341 V C 2.339 178.292 176.094 -0.235 0.000 1.062 341 V CA 2.384 64.695 62.300 0.019 0.000 1.038 341 V CB -0.886 31.055 31.823 0.197 0.000 0.646 341 V HN 0.303 nan 8.190 nan 0.000 0.447 342 T N -0.134 114.183 114.554 -0.395 0.000 2.812 342 T HA -0.013 4.416 4.350 0.132 0.000 0.264 342 T C 1.875 176.117 174.700 -0.762 0.000 1.042 342 T CA 1.168 62.729 62.100 -0.898 0.000 1.140 342 T CB -0.231 68.389 68.868 -0.413 0.000 0.870 342 T HN 0.292 nan 8.240 nan 0.000 0.445 343 L N 0.850 121.820 121.223 -0.421 0.000 2.079 343 L HA -0.045 4.374 4.340 0.132 0.000 0.210 343 L C 2.930 179.674 176.870 -0.210 0.000 1.081 343 L CA 1.295 55.959 54.840 -0.293 0.000 0.752 343 L CB -1.012 40.925 42.059 -0.204 0.000 0.896 343 L HN 0.357 nan 8.230 nan 0.000 0.433 344 G N 1.095 109.780 108.800 -0.192 0.000 2.453 344 G HA2 -0.327 3.712 3.960 0.132 0.000 0.215 344 G HA3 -0.327 3.712 3.960 0.132 0.000 0.215 344 G C 1.290 176.212 174.900 0.038 0.000 1.201 344 G CA 1.062 46.127 45.100 -0.058 0.000 0.784 344 G HN 0.479 nan 8.290 nan 0.000 0.545 345 F N 0.649 120.676 119.950 0.128 0.000 2.502 345 F HA 0.225 4.828 4.527 0.126 0.000 0.298 345 F C 2.174 178.049 175.800 0.126 0.000 1.111 345 F CA 0.068 58.155 58.000 0.145 0.000 1.445 345 F CB -0.870 38.250 39.000 0.201 0.000 1.081 345 F HN 0.003 nan 8.300 nan 0.000 0.558 346 V N 1.249 121.248 119.914 0.141 0.000 2.358 346 V HA -0.237 3.962 4.120 0.132 0.000 0.246 346 V C 2.094 178.262 176.094 0.123 0.000 1.047 346 V CA 2.244 64.650 62.300 0.176 0.000 1.035 346 V CB -0.671 31.192 31.823 0.066 0.000 0.658 346 V HN 0.229 nan 8.190 nan 0.000 0.452 347 D N 0.047 120.497 120.400 0.082 0.000 2.144 347 D HA -0.115 4.604 4.640 0.132 0.000 0.199 347 D C 2.089 178.476 176.300 0.145 0.000 0.984 347 D CA 1.126 55.181 54.000 0.092 0.000 0.834 347 D CB -0.205 40.638 40.800 0.071 0.000 0.955 347 D HN 0.334 nan 8.370 nan 0.000 0.465 348 L N -0.232 121.111 121.223 0.200 0.000 2.141 348 L HA -0.080 4.339 4.340 0.132 0.000 0.209 348 L C 2.396 179.362 176.870 0.161 0.000 1.094 348 L CA 0.695 55.717 54.840 0.304 0.000 0.763 348 L CB -0.199 42.059 42.059 0.331 0.000 0.908 348 L HN 0.037 nan 8.230 nan 0.000 0.437 349 M N -1.434 118.206 119.600 0.067 0.000 2.236 349 M HA -0.086 4.473 4.480 0.132 0.000 0.266 349 M C 2.216 178.417 176.300 -0.164 0.000 1.070 349 M CA 1.502 56.747 55.300 -0.092 0.000 1.137 349 M CB -0.045 32.568 32.600 0.021 0.000 1.378 349 M HN 0.097 nan 8.290 nan 0.000 0.426 350 R N -0.435 120.034 120.500 -0.052 0.000 2.167 350 R HA 0.095 4.514 4.340 0.132 0.000 0.201 350 R C -0.103 176.177 176.300 -0.033 0.000 1.024 350 R CA 0.282 56.357 56.100 -0.042 0.000 1.053 350 R CB 0.257 30.570 30.300 0.022 0.000 0.987 350 R HN 0.251 nan 8.270 nan 0.000 0.493 351 D N 0.351 120.767 120.400 0.027 0.000 2.312 351 D HA -0.002 4.717 4.640 0.132 0.000 0.248 351 D C 0.313 176.714 176.300 0.168 0.000 1.086 351 D CA -0.056 54.005 54.000 0.101 0.000 0.948 351 D CB 1.169 42.055 40.800 0.144 0.000 1.162 351 D HN -0.099 nan 8.370 nan 0.000 0.446 352 D N -0.774 119.751 120.400 0.208 0.000 2.194 352 D HA -0.112 4.607 4.640 0.132 0.000 0.204 352 D C -0.591 175.965 176.300 0.426 0.000 0.964 352 D CA 0.799 54.978 54.000 0.297 0.000 0.846 352 D CB 0.222 41.150 40.800 0.213 0.000 0.962 352 D HN 0.344 nan 8.370 nan 0.000 0.490 353 Y N -0.255 120.165 120.300 0.200 0.000 2.362 353 Y HA 0.434 5.061 4.550 0.129 0.000 0.326 353 Y C -1.675 174.298 175.900 0.123 0.000 1.083 353 Y CA -0.966 57.216 58.100 0.137 0.000 1.073 353 Y CB 1.574 40.084 38.460 0.082 0.000 1.211 353 Y HN -0.325 nan 8.280 nan 0.000 0.433 354 V N 5.982 125.780 119.914 -0.194 0.000 2.443 354 V HA 0.344 4.543 4.120 0.132 0.000 0.293 354 V C -0.442 175.519 176.094 -0.221 0.000 1.021 354 V CA -1.004 61.244 62.300 -0.086 0.000 0.848 354 V CB 1.482 33.324 31.823 0.032 0.000 0.998 354 V HN 0.719 nan 8.190 nan 0.000 0.424 355 E N 2.783 122.933 120.200 -0.083 0.000 2.373 355 E HA 0.197 4.626 4.350 0.132 0.000 0.263 355 E C -0.033 176.547 176.600 -0.033 0.000 1.073 355 E CA -0.646 55.721 56.400 -0.056 0.000 0.894 355 E CB 1.371 31.106 29.700 0.058 0.000 1.008 355 E HN 0.551 nan 8.360 nan 0.000 0.420 356 K N 1.961 122.347 120.400 -0.024 0.000 2.550 356 K HA -0.138 4.261 4.320 0.132 0.000 0.280 356 K C -0.729 175.849 176.600 -0.037 0.000 0.987 356 K CA 0.735 57.009 56.287 -0.022 0.000 1.048 356 K CB 0.300 32.793 32.500 -0.012 0.000 0.879 356 K HN 0.378 nan 8.250 nan 0.000 0.491 357 D N 3.751 124.114 120.400 -0.062 0.000 2.362 357 D HA 0.140 4.859 4.640 0.132 0.000 0.232 357 D C 0.194 176.423 176.300 -0.119 0.000 1.329 357 D CA -0.468 53.490 54.000 -0.071 0.000 0.944 357 D CB 0.609 41.385 40.800 -0.040 0.000 1.471 357 D HN 0.495 nan 8.370 nan 0.000 0.533 358 R N 0.768 121.164 120.500 -0.172 0.000 2.189 358 R HA -0.043 4.376 4.340 0.132 0.000 0.223 358 R C 1.766 177.958 176.300 -0.180 0.000 1.092 358 R CA 1.008 56.948 56.100 -0.266 0.000 0.989 358 R CB -0.438 29.680 30.300 -0.304 0.000 0.876 358 R HN 0.477 nan 8.270 nan 0.000 0.457 359 S N 0.069 115.701 115.700 -0.113 0.000 2.515 359 S HA -0.005 4.544 4.470 0.132 0.000 0.231 359 S C 1.466 176.029 174.600 -0.062 0.000 0.987 359 S CA 0.492 58.646 58.200 -0.077 0.000 0.936 359 S CB 0.057 63.223 63.200 -0.057 0.000 0.766 359 S HN 0.242 nan 8.310 nan 0.000 0.528 360 R N -0.091 120.369 120.500 -0.067 0.000 2.565 360 R HA 0.310 4.729 4.340 0.132 0.000 0.347 360 R C 1.090 177.371 176.300 -0.031 0.000 1.010 360 R CA 0.316 56.388 56.100 -0.047 0.000 1.126 360 R CB 0.559 30.833 30.300 -0.044 0.000 1.331 360 R HN 0.497 nan 8.270 nan 0.000 0.552 361 G N 1.815 110.576 108.800 -0.064 0.000 2.143 361 G HA2 -0.264 3.775 3.960 0.132 0.000 0.248 361 G HA3 -0.264 3.775 3.960 0.132 0.000 0.248 361 G C 0.118 175.051 174.900 0.057 0.000 0.991 361 G CA -0.139 44.944 45.100 -0.027 0.000 0.689 361 G HN 0.265 nan 8.290 nan 0.000 0.522 362 I N 0.838 121.399 120.570 -0.016 0.000 2.281 362 I HA 0.322 4.571 4.170 0.132 0.000 0.293 362 I C 1.233 177.323 176.117 -0.045 0.000 1.085 362 I CA -0.921 60.403 61.300 0.039 0.000 1.257 362 I CB 0.431 38.446 38.000 0.025 0.000 1.430 362 I HN 0.051 nan 8.210 nan 0.000 0.489 363 Y N 5.148 125.320 120.300 -0.214 0.000 2.475 363 Y HA 0.162 4.791 4.550 0.131 0.000 0.289 363 Y C 0.265 175.820 175.900 -0.575 0.000 1.121 363 Y CA 0.464 58.304 58.100 -0.434 0.000 1.257 363 Y CB -0.024 38.028 38.460 -0.679 0.000 1.026 363 Y HN 0.306 nan 8.280 nan 0.000 0.555 364 F N -1.758 118.286 119.950 0.156 0.000 2.576 364 F HA 0.387 4.992 4.527 0.130 0.000 0.313 364 F C 0.245 176.023 175.800 -0.037 0.000 1.078 364 F CA -1.813 56.225 58.000 0.062 0.000 0.921 364 F CB 0.977 40.004 39.000 0.045 0.000 1.232 364 F HN -0.503 nan 8.300 nan 0.000 0.459 365 T N 1.823 116.448 114.554 0.118 0.000 2.870 365 T HA 0.245 4.674 4.350 0.132 0.000 0.300 365 T C -0.438 174.151 174.700 -0.185 0.000 0.989 365 T CA 0.013 62.059 62.100 -0.091 0.000 1.139 365 T CB 0.507 69.310 68.868 -0.107 0.000 0.920 365 T HN 0.435 nan 8.240 nan 0.000 0.537 366 Q N 2.897 122.495 119.800 -0.338 0.000 2.333 366 Q HA 0.340 4.759 4.340 0.132 0.000 0.268 366 Q C -1.445 174.223 176.000 -0.553 0.000 1.007 366 Q CA -0.686 54.858 55.803 -0.431 0.000 0.810 366 Q CB 1.236 29.738 28.738 -0.394 0.000 1.264 366 Q HN 0.482 nan 8.270 nan 0.000 0.452 367 D N 3.991 124.127 120.400 -0.441 0.000 2.349 367 D HA 0.256 4.975 4.640 0.132 0.000 0.232 367 D C -1.087 175.104 176.300 -0.182 0.000 1.071 367 D CA -0.240 53.668 54.000 -0.154 0.000 0.832 367 D CB 0.409 41.262 40.800 0.088 0.000 1.086 367 D HN 0.476 nan 8.370 nan 0.000 0.504 371 M N 3.934 123.607 119.600 0.123 0.000 2.252 371 M HA 0.212 4.771 4.480 0.132 0.000 0.348 371 M C -2.627 173.652 176.300 -0.035 0.000 1.334 371 M CA -0.869 54.464 55.300 0.055 0.000 1.071 371 M CB 0.283 32.943 32.600 0.101 0.000 1.763 371 M HN -0.147 nan 8.290 nan 0.000 0.452 372 P HA 0.142 nan 4.420 nan 0.000 0.268 372 P C -0.465 176.740 177.300 -0.159 0.000 1.208 372 P CA -0.153 62.904 63.100 -0.072 0.000 0.777 372 P CB 0.377 32.047 31.700 -0.050 0.000 0.875 373 G N 0.700 109.423 108.800 -0.128 0.000 2.507 373 G HA2 0.451 4.490 3.960 0.132 0.000 0.271 373 G HA3 0.451 4.490 3.960 0.132 0.000 0.271 373 G C -0.843 173.979 174.900 -0.129 0.000 1.189 373 G CA -0.427 44.572 45.100 -0.170 0.000 0.859 373 G HN 0.358 nan 8.290 nan 0.000 0.542 374 V N 2.284 122.107 119.914 -0.153 0.000 2.427 374 V HA 0.286 4.486 4.120 0.132 0.000 0.286 374 V C 0.389 176.450 176.094 -0.057 0.000 1.034 374 V CA -0.728 61.508 62.300 -0.108 0.000 0.893 374 V CB 1.504 33.229 31.823 -0.163 0.000 0.982 374 V HN 0.809 nan 8.190 nan 0.000 0.452 375 M N 9.617 129.199 119.600 -0.030 0.000 2.307 375 M HA 0.281 4.840 4.480 0.132 0.000 0.346 375 M C -2.288 173.946 176.300 -0.110 0.000 1.552 375 M CA -1.236 54.015 55.300 -0.083 0.000 1.116 375 M CB 0.529 33.017 32.600 -0.186 0.000 1.889 375 M HN 0.356 nan 8.290 nan 0.000 0.460 376 P HA 0.090 nan 4.420 nan 0.000 0.271 376 P C -1.216 175.945 177.300 -0.232 0.000 1.216 376 P CA -0.190 62.877 63.100 -0.056 0.000 0.771 376 P CB 0.598 32.361 31.700 0.105 0.000 0.864 377 V N 3.167 122.915 119.914 -0.277 0.000 2.357 377 V HA 0.482 4.681 4.120 0.132 0.000 0.284 377 V C 0.530 176.323 176.094 -0.502 0.000 1.018 377 V CA -0.793 61.253 62.300 -0.422 0.000 0.841 377 V CB 1.134 32.674 31.823 -0.472 0.000 0.991 377 V HN 0.677 nan 8.190 nan 0.000 0.437 378 A N 4.030 126.491 122.820 -0.598 0.000 2.276 378 A HA 0.800 5.199 4.320 0.132 0.000 0.300 378 A C 0.104 177.421 177.584 -0.444 0.000 1.235 378 A CA -0.195 51.505 52.037 -0.561 0.000 0.867 378 A CB 0.887 19.390 19.000 -0.828 0.000 1.137 378 A HN 0.923 nan 8.150 nan 0.000 0.527 379 S N 1.883 117.391 115.700 -0.320 0.000 2.543 379 S HA 0.725 5.274 4.470 0.132 0.000 0.271 379 S C -0.533 173.961 174.600 -0.176 0.000 1.148 379 S CA 0.424 58.471 58.200 -0.255 0.000 0.914 379 S CB 1.168 64.291 63.200 -0.128 0.000 1.096 379 S HN 2.606 nan 8.310 nan 0.000 0.471 380 G N 1.732 110.409 108.800 -0.206 0.000 2.881 380 G HA2 0.459 4.498 3.960 0.132 0.000 0.597 380 G HA3 0.459 4.498 3.960 0.132 0.000 0.597 380 G C 0.862 175.592 174.900 -0.283 0.000 1.188 380 G CA 0.380 45.371 45.100 -0.180 0.000 1.218 380 G HN 2.230 nan 8.290 nan 0.000 0.544 381 G N 0.123 108.774 108.800 -0.248 0.000 2.136 381 G HA2 -0.028 4.011 3.960 0.132 0.000 0.242 381 G HA3 -0.028 4.011 3.960 0.132 0.000 0.242 381 G C 0.606 175.449 174.900 -0.095 0.000 0.989 381 G CA 0.811 45.729 45.100 -0.304 0.000 0.682 381 G HN 2.280 nan 8.290 nan 0.000 0.522 382 I N -1.529 118.975 120.570 -0.109 0.000 2.498 382 I HA 0.937 5.186 4.170 0.132 0.000 0.301 382 I C 0.257 176.578 176.117 0.340 0.000 0.984 382 I CA -1.228 60.089 61.300 0.030 0.000 1.204 382 I CB 1.396 39.236 38.000 -0.268 0.000 1.362 382 I HN 0.349 nan 8.210 nan 0.000 0.471 383 H N 1.699 121.132 119.070 0.605 0.000 2.959 383 H HA 0.474 5.110 4.556 0.132 0.000 0.296 383 H C 0.683 176.165 175.328 0.256 0.000 1.421 383 H CA -0.424 55.775 56.048 0.252 0.000 1.206 383 H CB 0.563 30.197 29.762 -0.214 0.000 1.891 383 H HN 0.345 nan 8.280 nan 0.000 0.573 384 V N -2.826 117.234 119.914 0.243 0.000 2.380 384 V HA -0.241 3.958 4.120 0.132 0.000 0.251 384 V C 1.315 177.400 176.094 -0.014 0.000 1.063 384 V CA 1.808 64.107 62.300 -0.003 0.000 1.055 384 V CB -1.251 30.487 31.823 -0.142 0.000 0.657 384 V HN 0.781 nan 8.190 nan 0.000 0.455 385 W N -0.321 121.088 121.300 0.182 0.000 2.525 385 W HA 0.044 4.783 4.660 0.132 0.000 0.259 385 W C 2.589 179.059 176.519 -0.082 0.000 1.253 385 W CA 1.054 58.422 57.345 0.038 0.000 1.262 385 W CB -0.444 29.074 29.460 0.097 0.000 1.122 385 W HN 0.354 nan 8.180 nan 0.000 0.607 386 H N -0.958 118.199 119.070 0.145 0.000 2.535 386 H HA 0.004 4.639 4.556 0.132 0.000 0.273 386 H C 1.921 177.333 175.328 0.141 0.000 0.983 386 H CA 1.028 57.132 56.048 0.094 0.000 1.238 386 H CB -0.407 29.353 29.762 -0.003 0.000 1.412 386 H HN 0.159 nan 8.280 nan 0.000 0.562 387 M N 1.502 121.252 119.600 0.251 0.000 2.088 387 M HA -0.108 4.451 4.480 0.132 0.000 0.256 387 M C -0.925 175.474 176.300 0.164 0.000 1.071 387 M CA 1.785 57.207 55.300 0.203 0.000 1.097 387 M CB -1.012 31.650 32.600 0.104 0.000 1.315 387 M HN 0.066 nan 8.290 nan 0.000 0.406 388 P HA -0.132 nan 4.420 nan 0.000 0.215 388 P C 1.171 178.545 177.300 0.125 0.000 1.157 388 P CA 2.410 65.580 63.100 0.118 0.000 0.874 388 P CB -0.401 31.369 31.700 0.117 0.000 0.790 389 A N -0.933 121.976 122.820 0.148 0.000 1.940 389 A HA -0.176 4.223 4.320 0.132 0.000 0.219 389 A C 2.248 179.915 177.584 0.139 0.000 1.176 389 A CA 1.515 53.630 52.037 0.130 0.000 0.631 389 A CB -1.668 17.423 19.000 0.152 0.000 0.814 389 A HN 0.118 nan 8.150 nan 0.000 0.446 390 L N -0.752 120.588 121.223 0.196 0.000 2.027 390 L HA -0.135 4.284 4.340 0.132 0.000 0.206 390 L C 2.503 179.551 176.870 0.297 0.000 1.074 390 L CA 1.044 56.056 54.840 0.286 0.000 0.745 390 L CB -0.533 41.664 42.059 0.231 0.000 0.898 390 L HN 0.236 nan 8.230 nan 0.000 0.433 391 V N -0.342 119.687 119.914 0.192 0.000 2.407 391 V HA -0.246 3.953 4.120 0.132 0.000 0.248 391 V C 2.548 178.709 176.094 0.112 0.000 1.055 391 V CA 1.715 64.103 62.300 0.148 0.000 1.049 391 V CB -0.518 31.368 31.823 0.106 0.000 0.662 391 V HN 0.484 nan 8.190 nan 0.000 0.455 392 E N 0.363 120.613 120.200 0.084 0.000 2.072 392 E HA -0.159 4.270 4.350 0.132 0.000 0.190 392 E C 2.166 178.755 176.600 -0.018 0.000 0.982 392 E CA 1.382 57.804 56.400 0.035 0.000 0.803 392 E CB -0.061 29.658 29.700 0.031 0.000 0.755 392 E HN 0.610 nan 8.360 nan 0.000 0.453 393 I N -0.330 120.203 120.570 -0.061 0.000 2.202 393 I HA -0.231 4.018 4.170 0.132 0.000 0.242 393 I C 1.970 177.859 176.117 -0.381 0.000 1.091 393 I CA 1.126 62.248 61.300 -0.296 0.000 1.368 393 I CB -0.198 37.492 38.000 -0.516 0.000 1.058 393 I HN 0.028 nan 8.210 nan 0.000 0.410 394 F N 0.120 120.065 119.950 -0.007 0.000 2.505 394 F HA 0.342 4.949 4.527 0.134 0.000 0.289 394 F C 1.648 177.448 175.800 0.001 0.000 1.101 394 F CA 0.622 58.616 58.000 -0.009 0.000 1.446 394 F CB -0.589 38.402 39.000 -0.015 0.000 1.123 394 F HN 0.145 nan 8.300 nan 0.000 0.564 395 G N 0.797 109.699 108.800 0.170 0.000 2.598 395 G HA2 -0.293 3.746 3.960 0.132 0.000 0.244 395 G HA3 -0.293 3.746 3.960 0.132 0.000 0.244 395 G C 0.190 175.160 174.900 0.115 0.000 1.302 395 G CA 0.178 45.345 45.100 0.111 0.000 0.903 395 G HN 0.156 nan 8.290 nan 0.000 0.575 396 D N 0.565 121.015 120.400 0.084 0.000 2.183 396 D HA 0.077 4.796 4.640 0.132 0.000 0.203 396 D C 0.984 177.322 176.300 0.063 0.000 0.969 396 D CA 1.200 55.243 54.000 0.071 0.000 0.842 396 D CB -0.119 40.721 40.800 0.067 0.000 0.957 396 D HN 0.367 nan 8.370 nan 0.000 0.484 397 D N 0.819 121.261 120.400 0.070 0.000 2.688 397 D HA 0.452 5.171 4.640 0.132 0.000 0.228 397 D C -0.323 175.997 176.300 0.033 0.000 1.116 397 D CA 0.130 54.160 54.000 0.050 0.000 1.023 397 D CB 0.059 40.892 40.800 0.054 0.000 1.100 397 D HN 0.030 nan 8.370 nan 0.000 0.487 398 A N 0.109 122.922 122.820 -0.011 0.000 2.610 398 A HA 0.547 4.946 4.320 0.132 0.000 0.291 398 A C -1.176 176.323 177.584 -0.141 0.000 1.086 398 A CA -0.760 51.213 52.037 -0.106 0.000 0.677 398 A CB 1.560 20.476 19.000 -0.140 0.000 1.278 398 A HN 0.376 nan 8.150 nan 0.000 0.414 399 C N 1.573 120.737 119.300 -0.227 0.000 2.351 399 C HA 0.797 5.336 4.460 0.132 0.000 0.326 399 C C -0.865 173.996 174.990 -0.215 0.000 1.272 399 C CA -0.587 58.341 59.018 -0.150 0.000 1.650 399 C CB -0.758 26.906 27.740 -0.127 0.000 2.257 399 C HN 0.662 nan 8.230 nan 0.000 0.505 400 L N 6.223 127.374 121.223 -0.120 0.000 2.305 400 L HA 0.518 4.937 4.340 0.132 0.000 0.284 400 L C -0.174 176.574 176.870 -0.205 0.000 1.013 400 L CA -0.144 54.568 54.840 -0.214 0.000 0.819 400 L CB 1.194 43.217 42.059 -0.059 0.000 1.227 400 L HN 0.650 nan 8.230 nan 0.000 0.417 401 Q N 3.174 122.721 119.800 -0.422 0.000 2.293 401 Q HA 0.538 4.957 4.340 0.132 0.000 0.261 401 Q C -1.455 174.224 176.000 -0.534 0.000 0.960 401 Q CA -0.399 55.229 55.803 -0.293 0.000 0.882 401 Q CB 2.308 30.954 28.738 -0.154 0.000 1.275 401 Q HN 0.427 nan 8.270 nan 0.000 0.445 402 F N 1.158 121.086 119.950 -0.037 0.000 2.552 402 F HA 0.335 4.940 4.527 0.130 0.000 0.369 402 F C 0.924 176.709 175.800 -0.027 0.000 1.112 402 F CA -0.704 57.273 58.000 -0.039 0.000 1.129 402 F CB 1.107 40.087 39.000 -0.034 0.000 1.360 402 F HN 0.751 nan 8.300 nan 0.000 0.473 403 G N 1.523 110.371 108.800 0.081 0.000 2.662 403 G HA2 -0.014 4.025 3.960 0.132 0.000 0.215 403 G HA3 -0.014 4.025 3.960 0.132 0.000 0.215 403 G C 1.796 176.747 174.900 0.085 0.000 1.310 403 G CA 0.673 45.813 45.100 0.067 0.000 0.849 403 G HN 0.722 nan 8.290 nan 0.000 0.568 404 G N 0.630 109.471 108.800 0.069 0.000 2.475 404 G HA2 0.029 4.068 3.960 0.132 0.000 0.220 404 G HA3 0.029 4.068 3.960 0.132 0.000 0.220 404 G C 1.688 176.626 174.900 0.064 0.000 1.125 404 G CA 1.381 46.535 45.100 0.090 0.000 0.755 404 G HN 0.743 nan 8.290 nan 0.000 0.565 405 G N -0.854 107.927 108.800 -0.031 0.000 2.708 405 G HA2 0.138 4.177 3.960 0.132 0.000 0.210 405 G HA3 0.138 4.177 3.960 0.132 0.000 0.210 405 G C 1.416 176.383 174.900 0.111 0.000 1.141 405 G CA 1.584 46.577 45.100 -0.178 0.000 0.788 405 G HN 0.426 nan 8.290 nan 0.000 0.531 406 T N 0.052 114.715 114.554 0.182 0.000 3.182 406 T HA 0.099 4.528 4.350 0.132 0.000 0.244 406 T C 1.895 176.711 174.700 0.192 0.000 0.981 406 T CA -0.147 62.054 62.100 0.169 0.000 1.182 406 T CB -0.024 68.902 68.868 0.097 0.000 1.043 406 T HN 0.052 nan 8.240 nan 0.000 0.424 407 L N 1.592 122.908 121.223 0.155 0.000 2.610 407 L HA 0.287 4.706 4.340 0.132 0.000 0.232 407 L C 2.046 179.032 176.870 0.194 0.000 1.149 407 L CA 0.730 55.651 54.840 0.134 0.000 0.872 407 L CB -0.162 41.942 42.059 0.075 0.000 0.992 407 L HN 0.358 nan 8.230 nan 0.000 0.447 408 G N -2.990 105.997 108.800 0.311 0.000 3.393 408 G HA2 -0.031 4.008 3.960 0.132 0.000 0.255 408 G HA3 -0.031 4.008 3.960 0.132 0.000 0.255 408 G C 0.354 175.481 174.900 0.378 0.000 1.097 408 G CA -0.302 45.029 45.100 0.384 0.000 0.780 408 G HN 0.241 nan 8.290 nan 0.000 0.540 409 H N 1.939 121.151 119.070 0.236 0.000 2.764 409 H HA 0.122 4.758 4.556 0.132 0.000 0.341 409 H C -1.147 174.142 175.328 -0.065 0.000 1.072 409 H CA -1.173 54.879 56.048 0.006 0.000 1.444 409 H CB 2.177 31.955 29.762 0.026 0.000 1.458 409 H HN -0.008 nan 8.280 nan 0.000 0.572 410 P HA -0.136 nan 4.420 nan 0.000 0.221 410 P C 0.652 178.147 177.300 0.326 0.000 1.145 410 P CA 1.111 64.171 63.100 -0.066 0.000 0.795 410 P CB 0.101 31.663 31.700 -0.230 0.000 0.775 411 W N 0.084 121.551 121.300 0.277 0.000 3.220 411 W HA 0.516 5.255 4.660 0.132 0.000 0.328 411 W C 1.076 177.648 176.519 0.088 0.000 1.205 411 W CA 0.413 57.858 57.345 0.166 0.000 1.773 411 W CB -0.592 28.959 29.460 0.152 0.000 1.086 411 W HN 0.051 nan 8.180 nan 0.000 0.622 412 G N 0.923 109.899 108.800 0.295 0.000 2.483 412 G HA2 -0.273 3.766 3.960 0.132 0.000 0.521 412 G HA3 -0.273 3.766 3.960 0.132 0.000 0.521 412 G C 0.581 175.511 174.900 0.049 0.000 1.278 412 G CA -0.184 44.998 45.100 0.137 0.000 0.965 412 G HN -0.051 nan 8.290 nan 0.000 0.504 413 N N -0.013 118.690 118.700 0.005 0.000 2.106 413 N HA 0.056 4.875 4.740 0.132 0.000 0.188 413 N C 2.709 178.160 175.510 -0.097 0.000 1.029 413 N CA 2.506 55.534 53.050 -0.037 0.000 0.848 413 N CB -0.677 37.780 38.487 -0.050 0.000 1.007 413 N HN 1.060 nan 8.380 nan 0.000 0.423 414 A N 1.501 124.253 122.820 -0.113 0.000 1.877 414 A HA -0.031 4.368 4.320 0.132 0.000 0.216 414 A C -0.201 177.293 177.584 -0.150 0.000 1.186 414 A CA 1.318 53.272 52.037 -0.139 0.000 0.620 414 A CB -1.535 17.377 19.000 -0.146 0.000 0.822 414 A HN 0.215 nan 8.150 nan 0.000 0.443 415 P HA -0.091 nan 4.420 nan 0.000 0.216 415 P C 1.711 178.645 177.300 -0.609 0.000 1.150 415 P CA 1.703 64.639 63.100 -0.273 0.000 0.837 415 P CB -0.336 31.297 31.700 -0.113 0.000 0.786 416 G N 0.108 108.525 108.800 -0.639 0.000 2.418 416 G HA2 -0.245 3.794 3.960 0.132 0.000 0.217 416 G HA3 -0.245 3.794 3.960 0.132 0.000 0.217 416 G C 1.661 176.446 174.900 -0.191 0.000 1.158 416 G CA 0.952 45.804 45.100 -0.413 0.000 0.771 416 G HN 0.313 nan 8.290 nan 0.000 0.545 417 A N 1.314 124.041 122.820 -0.156 0.000 1.883 417 A HA 0.214 4.613 4.320 0.132 0.000 0.217 417 A C 2.845 180.351 177.584 -0.130 0.000 1.186 417 A CA 2.443 54.408 52.037 -0.120 0.000 0.624 417 A CB -0.931 18.007 19.000 -0.104 0.000 0.822 417 A HN 0.849 nan 8.150 nan 0.000 0.444 418 A N -0.253 122.485 122.820 -0.137 0.000 1.940 418 A HA 0.132 4.531 4.320 0.132 0.000 0.219 418 A C 2.493 180.017 177.584 -0.101 0.000 1.176 418 A CA 2.196 54.172 52.037 -0.102 0.000 0.631 418 A CB -0.987 17.958 19.000 -0.090 0.000 0.814 418 A HN 1.078 nan 8.150 nan 0.000 0.446 419 A N 0.326 123.061 122.820 -0.143 0.000 1.877 419 A HA -0.222 4.177 4.320 0.132 0.000 0.216 419 A C 1.892 179.390 177.584 -0.143 0.000 1.186 419 A CA 1.800 53.768 52.037 -0.115 0.000 0.620 419 A CB -0.864 18.093 19.000 -0.072 0.000 0.822 419 A HN 0.700 nan 8.150 nan 0.000 0.443 420 N N -1.138 117.436 118.700 -0.209 0.000 2.166 420 N HA -0.176 4.643 4.740 0.132 0.000 0.186 420 N C 1.962 177.345 175.510 -0.212 0.000 1.019 420 N CA 1.376 54.215 53.050 -0.352 0.000 0.856 420 N CB -0.124 38.035 38.487 -0.547 0.000 0.993 420 N HN 0.429 nan 8.380 nan 0.000 0.426 421 R N 1.087 121.511 120.500 -0.127 0.000 2.073 421 R HA 0.024 4.443 4.340 0.132 0.000 0.229 421 R C 1.783 178.063 176.300 -0.032 0.000 1.120 421 R CA 0.954 57.015 56.100 -0.065 0.000 0.967 421 R CB -0.751 29.519 30.300 -0.050 0.000 0.862 421 R HN -0.006 nan 8.270 nan 0.000 0.436 422 V N 1.022 120.929 119.914 -0.013 0.000 2.287 422 V HA -0.261 3.938 4.120 0.132 0.000 0.248 422 V C 2.359 178.455 176.094 0.003 0.000 1.053 422 V CA 2.100 64.428 62.300 0.046 0.000 1.027 422 V CB -1.020 30.875 31.823 0.121 0.000 0.646 422 V HN 0.556 nan 8.190 nan 0.000 0.447 423 A N -0.278 122.513 122.820 -0.049 0.000 1.883 423 A HA -0.225 4.174 4.320 0.132 0.000 0.217 423 A C 2.173 179.735 177.584 -0.037 0.000 1.186 423 A CA 2.263 54.259 52.037 -0.068 0.000 0.624 423 A CB -0.639 18.283 19.000 -0.130 0.000 0.822 423 A HN 0.475 nan 8.150 nan 0.000 0.444 424 L N 0.097 121.300 121.223 -0.033 0.000 2.017 424 L HA -0.153 4.266 4.340 0.132 0.000 0.208 424 L C 2.163 179.036 176.870 0.006 0.000 1.073 424 L CA 2.541 57.385 54.840 0.006 0.000 0.745 424 L CB -0.756 41.313 42.059 0.018 0.000 0.894 424 L HN 0.523 nan 8.230 nan 0.000 0.432 425 E N -0.403 119.794 120.200 -0.005 0.000 2.153 425 E HA -0.190 4.239 4.350 0.132 0.000 0.194 425 E C 2.125 178.710 176.600 -0.024 0.000 0.988 425 E CA 1.017 57.411 56.400 -0.010 0.000 0.811 425 E CB -0.260 29.433 29.700 -0.011 0.000 0.746 425 E HN 0.683 nan 8.360 nan 0.000 0.466 426 A N 0.756 123.557 122.820 -0.030 0.000 1.898 426 A HA -0.166 4.233 4.320 0.132 0.000 0.216 426 A C 2.423 179.992 177.584 -0.024 0.000 1.181 426 A CA 1.018 53.028 52.037 -0.045 0.000 0.620 426 A CB -0.741 18.232 19.000 -0.044 0.000 0.819 426 A HN 0.333 nan 8.150 nan 0.000 0.442 427 C N -1.002 118.295 119.300 -0.005 0.000 2.429 427 C HA -0.074 4.465 4.460 0.132 0.000 0.277 427 C C 3.055 178.055 174.990 0.016 0.000 1.262 427 C CA 1.564 60.591 59.018 0.014 0.000 1.733 427 C CB -1.455 26.305 27.740 0.034 0.000 2.010 427 C HN 0.646 nan 8.230 nan 0.000 0.483 428 T N 0.093 114.656 114.554 0.015 0.000 2.708 428 T HA -0.257 4.172 4.350 0.132 0.000 0.266 428 T C 1.862 176.565 174.700 0.005 0.000 1.037 428 T CA 1.678 63.788 62.100 0.017 0.000 1.146 428 T CB -0.393 68.486 68.868 0.019 0.000 0.865 428 T HN 0.658 nan 8.240 nan 0.000 0.435 429 Q N 0.589 120.382 119.800 -0.011 0.000 2.050 429 Q HA -0.112 4.307 4.340 0.132 0.000 0.202 429 Q C 2.544 178.533 176.000 -0.018 0.000 0.980 429 Q CA 1.514 57.304 55.803 -0.022 0.000 0.840 429 Q CB -0.304 28.406 28.738 -0.047 0.000 0.898 429 Q HN 0.538 nan 8.270 nan 0.000 0.424 430 A N 1.441 124.251 122.820 -0.016 0.000 1.883 430 A HA -0.236 4.163 4.320 0.132 0.000 0.217 430 A C 2.148 179.733 177.584 0.002 0.000 1.186 430 A CA 1.608 53.640 52.037 -0.009 0.000 0.624 430 A CB -0.771 18.227 19.000 -0.003 0.000 0.822 430 A HN 0.436 nan 8.150 nan 0.000 0.444 431 R N 0.137 120.643 120.500 0.009 0.000 2.080 431 R HA -0.178 4.241 4.340 0.132 0.000 0.236 431 R C 1.880 178.186 176.300 0.010 0.000 1.137 431 R CA 2.008 58.117 56.100 0.014 0.000 0.943 431 R CB -0.611 29.703 30.300 0.023 0.000 0.846 431 R HN 0.739 nan 8.270 nan 0.000 0.431 432 N N 0.035 118.739 118.700 0.007 0.000 2.272 432 N HA -0.162 4.657 4.740 0.132 0.000 0.185 432 N C 1.082 176.592 175.510 -0.000 0.000 1.014 432 N CA 1.080 54.133 53.050 0.005 0.000 0.870 432 N CB -0.010 38.479 38.487 0.003 0.000 0.975 432 N HN 0.448 nan 8.380 nan 0.000 0.433 433 E N -0.467 119.731 120.200 -0.004 0.000 2.502 433 E HA 0.043 4.472 4.350 0.132 0.000 0.194 433 E C 0.959 177.557 176.600 -0.002 0.000 1.062 433 E CA 0.113 56.509 56.400 -0.006 0.000 0.867 433 E CB 0.370 30.062 29.700 -0.013 0.000 0.888 433 E HN 0.461 nan 8.360 nan 0.000 0.510 434 G N 1.676 110.477 108.800 0.002 0.000 2.179 434 G HA2 -0.225 3.814 3.960 0.132 0.000 0.220 434 G HA3 -0.225 3.814 3.960 0.132 0.000 0.220 434 G C 0.158 175.062 174.900 0.006 0.000 0.990 434 G CA -0.501 44.601 45.100 0.004 0.000 0.646 434 G HN 0.051 nan 8.290 nan 0.000 0.517 435 R N 0.693 121.197 120.500 0.007 0.000 2.594 435 R HA 0.338 4.758 4.340 0.132 0.000 0.272 435 R C -0.802 175.507 176.300 0.015 0.000 1.074 435 R CA -0.336 55.770 56.100 0.011 0.000 1.105 435 R CB 0.671 30.978 30.300 0.011 0.000 1.008 435 R HN 0.202 nan 8.270 nan 0.000 0.472 436 D N 3.071 123.481 120.400 0.017 0.000 2.380 436 D HA 0.078 4.797 4.640 0.132 0.000 0.230 436 D C 1.024 177.341 176.300 0.028 0.000 1.154 436 D CA -0.236 53.776 54.000 0.020 0.000 0.859 436 D CB 0.840 41.651 40.800 0.017 0.000 1.045 436 D HN 0.409 nan 8.370 nan 0.000 0.495 437 L N 3.048 124.290 121.223 0.032 0.000 2.275 437 L HA -0.074 4.345 4.340 0.132 0.000 0.215 437 L C 2.315 179.215 176.870 0.050 0.000 1.119 437 L CA 0.875 55.742 54.840 0.044 0.000 0.790 437 L CB -0.215 41.873 42.059 0.049 0.000 0.919 437 L HN 0.436 nan 8.230 nan 0.000 0.443 438 A N -0.264 122.579 122.820 0.038 0.000 2.015 438 A HA -0.102 4.297 4.320 0.132 0.000 0.219 438 A C 2.352 179.959 177.584 0.039 0.000 1.163 438 A CA 1.159 53.219 52.037 0.037 0.000 0.646 438 A CB -0.144 18.870 19.000 0.023 0.000 0.806 438 A HN 0.265 nan 8.150 nan 0.000 0.448 439 R N -0.886 119.635 120.500 0.036 0.000 2.225 439 R HA 0.142 4.561 4.340 0.132 0.000 0.194 439 R C 0.746 177.071 176.300 0.042 0.000 0.949 439 R CA 0.816 56.937 56.100 0.034 0.000 1.088 439 R CB -0.113 30.202 30.300 0.025 0.000 1.106 439 R HN 0.625 nan 8.270 nan 0.000 0.566 440 E N 0.225 120.451 120.200 0.043 0.000 2.476 440 E HA 0.138 4.568 4.350 0.132 0.000 0.196 440 E C 1.418 178.056 176.600 0.063 0.000 1.029 440 E CA 0.092 56.520 56.400 0.047 0.000 0.896 440 E CB 0.635 30.356 29.700 0.035 0.000 1.012 440 E HN 0.283 nan 8.360 nan 0.000 0.475 441 G N 1.554 110.399 108.800 0.075 0.000 2.459 441 G HA2 -0.288 3.752 3.960 0.132 0.000 0.217 441 G HA3 -0.288 3.752 3.960 0.132 0.000 0.217 441 G C 1.525 176.504 174.900 0.131 0.000 1.183 441 G CA 0.873 46.031 45.100 0.096 0.000 0.776 441 G HN 0.390 nan 8.290 nan 0.000 0.552 442 G N 0.674 109.571 108.800 0.162 0.000 2.442 442 G HA2 -0.207 3.832 3.960 0.132 0.000 0.219 442 G HA3 -0.207 3.832 3.960 0.132 0.000 0.219 442 G C 1.492 176.510 174.900 0.197 0.000 1.141 442 G CA 1.375 46.618 45.100 0.239 0.000 0.763 442 G HN 0.347 nan 8.290 nan 0.000 0.554 443 D N 0.139 120.612 120.400 0.122 0.000 2.144 443 D HA -0.075 4.644 4.640 0.132 0.000 0.200 443 D C 2.800 179.141 176.300 0.068 0.000 0.978 443 D CA 0.700 54.754 54.000 0.090 0.000 0.833 443 D CB -0.352 40.485 40.800 0.062 0.000 0.961 443 D HN 0.224 nan 8.370 nan 0.000 0.470 444 V N 1.594 121.542 119.914 0.056 0.000 2.261 444 V HA -0.218 3.981 4.120 0.132 0.000 0.246 444 V C 2.497 178.595 176.094 0.007 0.000 1.047 444 V CA 1.024 63.340 62.300 0.027 0.000 1.015 444 V CB -0.247 31.590 31.823 0.023 0.000 0.642 444 V HN 0.171 nan 8.190 nan 0.000 0.446 445 I N -0.115 120.456 120.570 0.001 0.000 2.226 445 I HA -0.183 4.066 4.170 0.132 0.000 0.245 445 I C 2.672 178.722 176.117 -0.111 0.000 1.100 445 I CA 1.622 62.852 61.300 -0.118 0.000 1.374 445 I CB -1.199 36.647 38.000 -0.257 0.000 1.057 445 I HN 0.314 nan 8.210 nan 0.000 0.413 446 R N 0.327 120.843 120.500 0.027 0.000 2.081 446 R HA -0.121 4.298 4.340 0.132 0.000 0.235 446 R C 2.453 178.788 176.300 0.058 0.000 1.131 446 R CA 1.726 57.877 56.100 0.084 0.000 0.960 446 R CB -0.246 30.157 30.300 0.172 0.000 0.856 446 R HN 0.294 nan 8.270 nan 0.000 0.436 447 S N 0.513 116.244 115.700 0.051 0.000 2.399 447 S HA -0.118 4.431 4.470 0.132 0.000 0.231 447 S C 1.977 176.625 174.600 0.080 0.000 1.022 447 S CA 1.175 59.409 58.200 0.056 0.000 0.983 447 S CB -0.043 63.175 63.200 0.030 0.000 0.803 447 S HN 0.468 nan 8.310 nan 0.000 0.480 448 A N 0.767 123.618 122.820 0.052 0.000 1.897 448 A HA -0.081 4.318 4.320 0.132 0.000 0.215 448 A C 2.362 180.017 177.584 0.118 0.000 1.181 448 A CA 1.314 53.413 52.037 0.104 0.000 0.620 448 A CB -1.153 17.867 19.000 0.032 0.000 0.821 448 A HN 0.657 nan 8.150 nan 0.000 0.443 449 c N -0.274 118.328 118.600 0.003 0.000 2.422 449 c HA -0.037 4.612 4.570 0.132 0.000 0.279 449 c C 2.524 176.631 174.090 0.029 0.000 1.305 449 c CA 1.009 57.321 56.329 -0.028 0.000 1.757 449 c CB -1.202 41.256 42.510 -0.087 0.000 1.962 449 c HN 0.580 nan 8.230 nan 0.000 0.499 450 K N -0.499 119.945 120.400 0.075 0.000 2.147 450 K HA -0.186 4.214 4.320 0.132 0.000 0.205 450 K C 1.825 178.503 176.600 0.130 0.000 1.049 450 K CA 1.707 58.049 56.287 0.091 0.000 0.936 450 K CB -0.172 32.388 32.500 0.099 0.000 0.722 450 K HN 0.746 nan 8.250 nan 0.000 0.446 451 W N 0.891 122.184 121.300 -0.011 0.000 2.494 451 W HA 0.079 4.817 4.660 0.130 0.000 0.286 451 W C 0.507 177.025 176.519 -0.002 0.000 1.218 451 W CA 0.487 57.829 57.345 -0.006 0.000 1.313 451 W CB 0.274 29.727 29.460 -0.011 0.000 1.105 451 W HN -0.248 nan 8.180 nan 0.000 0.561 452 S N 0.849 116.448 115.700 -0.168 0.000 2.438 452 S HA 0.310 4.859 4.470 0.132 0.000 0.316 452 S C -1.629 172.858 174.600 -0.188 0.000 1.084 452 S CA -1.574 56.400 58.200 -0.376 0.000 1.107 452 S CB 1.371 64.484 63.200 -0.146 0.000 0.981 452 S HN -0.139 nan 8.310 nan 0.000 0.466 453 P HA -0.013 nan 4.420 nan 0.000 0.217 453 P C 0.896 178.136 177.300 -0.101 0.000 1.151 453 P CA 0.888 63.986 63.100 -0.004 0.000 0.828 453 P CB 0.205 32.000 31.700 0.158 0.000 0.788 454 E N -0.426 119.723 120.200 -0.085 0.000 2.058 454 E HA -0.177 4.252 4.350 0.132 0.000 0.194 454 E C 1.862 178.354 176.600 -0.181 0.000 0.997 454 E CA 0.926 57.201 56.400 -0.209 0.000 0.801 454 E CB -1.264 28.377 29.700 -0.099 0.000 0.746 454 E HN 0.085 nan 8.360 nan 0.000 0.450 455 L N 0.525 121.668 121.223 -0.134 0.000 2.046 455 L HA -0.068 4.351 4.340 0.132 0.000 0.208 455 L C 2.057 178.822 176.870 -0.175 0.000 1.077 455 L CA 2.127 56.892 54.840 -0.124 0.000 0.747 455 L CB -0.988 41.018 42.059 -0.089 0.000 0.896 455 L HN 0.125 nan 8.230 nan 0.000 0.432 456 A N -0.571 122.148 122.820 -0.169 0.000 1.940 456 A HA -0.115 4.284 4.320 0.132 0.000 0.219 456 A C 2.436 179.882 177.584 -0.230 0.000 1.176 456 A CA 1.804 53.751 52.037 -0.150 0.000 0.631 456 A CB -1.084 17.865 19.000 -0.084 0.000 0.814 456 A HN 0.573 nan 8.150 nan 0.000 0.446 457 A N -0.332 122.243 122.820 -0.408 0.000 1.930 457 A HA 0.220 4.619 4.320 0.132 0.000 0.217 457 A C 2.451 179.620 177.584 -0.693 0.000 1.175 457 A CA 1.882 53.534 52.037 -0.642 0.000 0.627 457 A CB -0.822 17.411 19.000 -1.279 0.000 0.815 457 A HN 0.974 nan 8.150 nan 0.000 0.443 458 A N -0.899 121.595 122.820 -0.544 0.000 1.897 458 A HA -0.109 4.290 4.320 0.132 0.000 0.215 458 A C 2.278 179.764 177.584 -0.163 0.000 1.181 458 A CA 1.491 53.298 52.037 -0.383 0.000 0.620 458 A CB -1.265 17.765 19.000 0.050 0.000 0.821 458 A HN 0.584 nan 8.150 nan 0.000 0.443 459 c N -0.639 117.883 118.600 -0.131 0.000 2.401 459 c HA -0.126 4.523 4.570 0.132 0.000 0.276 459 c C 2.664 176.921 174.090 0.279 0.000 1.233 459 c CA 1.265 57.621 56.329 0.046 0.000 1.753 459 c CB -1.142 41.302 42.510 -0.109 0.000 2.029 459 c HN 0.646 nan 8.230 nan 0.000 0.478 460 E N 0.521 120.722 120.200 0.002 0.000 2.072 460 E HA -0.148 4.281 4.350 0.132 0.000 0.191 460 E C 2.204 178.712 176.600 -0.154 0.000 0.985 460 E CA 1.260 57.630 56.400 -0.049 0.000 0.801 460 E CB -0.049 29.582 29.700 -0.114 0.000 0.750 460 E HN 0.503 nan 8.360 nan 0.000 0.452 461 V N -0.045 119.642 119.914 -0.378 0.000 2.407 461 V HA -0.195 4.004 4.120 0.132 0.000 0.248 461 V C 1.514 177.302 176.094 -0.509 0.000 1.055 461 V CA 1.270 63.200 62.300 -0.616 0.000 1.049 461 V CB -0.312 30.798 31.823 -1.188 0.000 0.662 461 V HN 0.403 nan 8.190 nan 0.000 0.455 462 W N -0.543 120.700 121.300 -0.095 0.000 2.991 462 W HA 0.349 5.090 4.660 0.134 0.000 0.391 462 W C 1.825 178.220 176.519 -0.206 0.000 1.054 462 W CA -1.012 56.187 57.345 -0.244 0.000 1.856 462 W CB -0.282 28.838 29.460 -0.567 0.000 1.132 462 W HN 0.249 nan 8.180 nan 0.000 0.601 463 K N 1.321 121.770 120.400 0.081 0.000 2.077 463 K HA -0.226 4.173 4.320 0.132 0.000 0.213 463 K C 1.203 177.608 176.600 -0.326 0.000 1.051 463 K CA 1.882 58.021 56.287 -0.246 0.000 0.929 463 K CB 0.219 32.627 32.500 -0.153 0.000 0.715 463 K HN -0.092 nan 8.250 nan 0.000 0.451 464 E N 0.293 120.393 120.200 -0.167 0.000 2.465 464 E HA 0.022 4.451 4.350 0.132 0.000 0.191 464 E C -0.146 176.388 176.600 -0.110 0.000 1.053 464 E CA 0.132 56.442 56.400 -0.150 0.000 0.869 464 E CB 0.347 29.979 29.700 -0.113 0.000 0.977 464 E HN 0.240 nan 8.360 nan 0.000 0.483 465 I N 1.980 122.512 120.570 -0.064 0.000 2.301 465 I HA 0.206 4.455 4.170 0.132 0.000 0.292 465 I C 0.360 176.486 176.117 0.015 0.000 1.046 465 I CA -0.170 61.103 61.300 -0.044 0.000 1.282 465 I CB 0.265 38.280 38.000 0.024 0.000 1.409 465 I HN -0.274 nan 8.210 nan 0.000 0.484 466 K N 5.571 125.858 120.400 -0.187 0.000 2.443 466 K HA 0.633 5.032 4.320 0.132 0.000 0.251 466 K C -1.395 174.982 176.600 -0.372 0.000 0.972 466 K CA -0.588 55.638 56.287 -0.103 0.000 0.833 466 K CB 2.533 35.011 32.500 -0.038 0.000 1.317 466 K HN 0.164 nan 8.250 nan 0.000 0.441 467 F N 1.490 121.546 119.950 0.176 0.000 2.552 467 F HA 0.297 4.905 4.527 0.134 0.000 0.369 467 F C -0.465 175.425 175.800 0.150 0.000 1.112 467 F CA -0.543 57.582 58.000 0.208 0.000 1.129 467 F CB 1.460 40.608 39.000 0.248 0.000 1.360 467 F HN 0.289 nan 8.300 nan 0.000 0.473 468 E N 3.577 123.798 120.200 0.036 0.000 2.235 468 E HA 0.547 4.976 4.350 0.132 0.000 0.252 468 E C -1.294 175.134 176.600 -0.287 0.000 0.886 468 E CA -0.444 55.935 56.400 -0.036 0.000 0.767 468 E CB 1.752 31.408 29.700 -0.072 0.000 1.205 468 E HN 0.322 nan 8.360 nan 0.000 0.421 469 F N 0.418 120.417 119.950 0.082 0.000 2.643 469 F HA 0.207 4.813 4.527 0.131 0.000 0.314 469 F C 0.049 175.881 175.800 0.053 0.000 1.096 469 F CA -1.166 56.873 58.000 0.066 0.000 0.953 469 F CB 1.463 40.509 39.000 0.076 0.000 1.345 469 F HN 0.236 nan 8.300 nan 0.000 0.468 470 D N 0.914 121.468 120.400 0.257 0.000 2.425 470 D HA 0.143 4.862 4.640 0.132 0.000 0.247 470 D C -0.441 175.944 176.300 0.142 0.000 1.147 470 D CA 0.417 54.509 54.000 0.154 0.000 0.879 470 D CB 0.801 41.674 40.800 0.121 0.000 1.179 470 D HN 0.408 nan 8.370 nan 0.000 0.456 471 T N 5.627 120.247 114.554 0.109 0.000 2.851 471 T HA 0.097 4.526 4.350 0.132 0.000 0.298 471 T C 1.422 176.170 174.700 0.079 0.000 0.977 471 T CA -0.711 61.445 62.100 0.094 0.000 1.126 471 T CB 0.771 69.692 68.868 0.087 0.000 0.916 471 T HN 0.297 nan 8.240 nan 0.000 0.529 472 I N 1.667 122.278 120.570 0.068 0.000 2.364 472 I HA 0.030 4.279 4.170 0.132 0.000 0.241 472 I C 1.424 177.587 176.117 0.077 0.000 1.082 472 I CA 0.839 62.175 61.300 0.061 0.000 1.401 472 I CB -0.737 37.286 38.000 0.039 0.000 1.126 472 I HN 0.577 nan 8.210 nan 0.000 0.429 473 D N 2.776 123.230 120.400 0.089 0.000 2.600 473 D HA 0.050 4.769 4.640 0.132 0.000 0.226 473 D C 0.097 176.486 176.300 0.148 0.000 1.119 473 D CA 0.199 54.276 54.000 0.129 0.000 1.051 473 D CB -0.274 40.607 40.800 0.135 0.000 1.106 473 D HN 0.053 nan 8.370 nan 0.000 0.491 474 K N 1.547 122.019 120.400 0.119 0.000 2.118 474 K HA 0.344 4.743 4.320 0.132 0.000 0.264 474 K C 0.584 177.249 176.600 0.109 0.000 1.000 474 K CA -0.788 55.561 56.287 0.102 0.000 0.929 474 K CB 1.294 33.838 32.500 0.074 0.000 1.021 474 K HN 0.279 nan 8.250 nan 0.000 0.463 475 L N 0.000 121.275 121.223 0.086 0.000 2.949 475 L HA 0.000 4.419 4.340 0.132 0.000 0.249 475 L CA 0.000 54.881 54.840 0.068 0.000 0.813 475 L CB 0.000 42.077 42.059 0.029 0.000 0.961 475 L HN 0.000 nan 8.230 nan 0.000 0.502