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 2ogj_1_B DATA FIRST_RESID 16 DATA SEQUENCE PILLTNVKPV GFXXXXSQSS TDILIGGDGK IAAVGSALQA PADTQRIDAX DATA SEQUENCE XAFISPGWVD LHVHIWHGGT DISIRPSECG AERGVTTLVD AGSAGEANFH DATA SEQUENCE GFREYIIEPS RERIKAFLNL GSIGLVACNR VPELRDIKDI DLDRILECYA DATA SEQUENCE ENSEHIVGLX VRASHVITGS WGVTPVKLGK KIAKILKVPX XVHVGEPPAL DATA SEQUENCE YDEVLEILGP GDVVTHCFNG KSGSSIXEDE DLFNLAERCX XEGIRLDIGH DATA SEQUENCE GGASFSFKVA EAAIARGLLP FSISTDLHGH SXNFPVWDLA TTXSKLLSVD DATA SEQUENCE XPFENVVEAV TRNPASVIRL DXENRLDVGQ RADFTVFDLV DADLEATDSN DATA SEQUENCE GDVSRLKRLF EPRYAVIGAE AIAASRY 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 16 P HA 0.000 nan 4.420 nan 0.000 0.216 16 P C 0.000 177.298 177.300 -0.003 0.000 1.155 16 P CA 0.000 63.101 63.100 0.001 0.000 0.800 16 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 17 I N 1.827 122.396 120.570 -0.002 0.000 2.608 17 I HA 0.532 4.700 4.170 -0.004 0.000 0.295 17 I C -1.030 175.075 176.117 -0.021 0.000 1.049 17 I CA -1.071 60.220 61.300 -0.015 0.000 1.063 17 I CB 2.459 40.453 38.000 -0.012 0.000 1.248 17 I HN 0.231 nan 8.210 nan 0.000 0.424 18 L N 7.235 128.432 121.223 -0.043 0.000 2.401 18 L HA 0.482 4.820 4.340 -0.004 0.000 0.263 18 L C -1.062 175.759 176.870 -0.082 0.000 1.004 18 L CA -0.136 54.673 54.840 -0.050 0.000 0.881 18 L CB 0.777 42.810 42.059 -0.043 0.000 1.219 18 L HN 0.412 nan 8.230 nan 0.000 0.441 19 L N 4.235 125.400 121.223 -0.096 0.000 2.360 19 L HA 0.414 4.752 4.340 -0.004 0.000 0.276 19 L C 0.468 177.266 176.870 -0.120 0.000 1.121 19 L CA -0.095 54.663 54.840 -0.138 0.000 0.845 19 L CB 0.729 42.691 42.059 -0.162 0.000 1.143 19 L HN 0.685 nan 8.230 nan 0.000 0.452 20 T N -0.527 113.960 114.554 -0.112 0.000 2.856 20 T HA 0.419 4.767 4.350 -0.004 0.000 0.283 20 T C -0.069 174.577 174.700 -0.090 0.000 1.008 20 T CA -0.890 61.155 62.100 -0.091 0.000 0.997 20 T CB 1.527 70.352 68.868 -0.072 0.000 0.992 20 T HN 0.604 nan 8.240 nan 0.000 0.454 21 N N -0.840 117.807 118.700 -0.087 0.000 2.753 21 N HA -0.117 4.620 4.740 -0.004 0.000 0.252 21 N C -0.226 175.222 175.510 -0.103 0.000 1.071 21 N CA 0.854 53.851 53.050 -0.088 0.000 0.690 21 N CB -2.400 36.042 38.487 -0.075 0.000 0.906 21 N HN 1.181 nan 8.380 nan 0.000 0.552 22 V N -3.009 116.837 119.914 -0.113 0.000 2.628 22 V HA 0.728 4.846 4.120 -0.004 0.000 0.306 22 V C 0.424 176.457 176.094 -0.101 0.000 1.045 22 V CA -0.923 61.309 62.300 -0.114 0.000 0.905 22 V CB 2.782 34.530 31.823 -0.124 0.000 0.997 22 V HN 0.076 nan 8.190 nan 0.000 0.436 23 K N 4.405 124.745 120.400 -0.099 0.000 2.357 23 K HA 0.522 4.840 4.320 -0.004 0.000 0.251 23 K C -2.814 173.890 176.600 0.173 0.000 1.069 23 K CA -2.394 53.867 56.287 -0.042 0.000 0.994 23 K CB 1.213 33.576 32.500 -0.229 0.000 1.411 23 K HN 0.546 nan 8.250 nan 0.000 0.450 24 P HA -0.091 nan 4.420 nan 0.000 0.264 24 P C -0.728 176.858 177.300 0.476 0.000 1.183 24 P CA -0.020 63.291 63.100 0.352 0.000 0.763 24 P CB 0.582 32.347 31.700 0.109 0.000 0.807 25 V N -0.908 119.342 119.914 0.561 0.000 3.120 25 V HA 0.827 4.945 4.120 -0.004 0.000 0.303 25 V C 0.695 176.887 176.094 0.163 0.000 1.238 25 V CA -0.258 62.270 62.300 0.380 0.000 1.008 25 V CB 1.280 33.309 31.823 0.345 0.000 1.064 25 V HN 0.754 nan 8.190 nan 0.000 0.434 26 G N 1.255 110.100 108.800 0.076 0.000 2.162 26 G HA2 -0.232 3.726 3.960 -0.004 0.000 0.260 26 G HA3 -0.232 3.726 3.960 -0.004 0.000 0.260 26 G C -0.303 174.490 174.900 -0.178 0.000 0.976 26 G CA 0.737 45.778 45.100 -0.097 0.000 0.655 26 G HN 1.034 nan 8.290 nan 0.000 0.533 33 Q N 0.653 120.477 119.800 0.040 0.000 0.317 33 Q HA -0.186 4.151 4.340 -0.004 0.000 0.301 33 Q C -0.695 175.322 176.000 0.029 0.000 1.090 33 Q CA 0.763 56.574 55.803 0.014 0.000 0.217 33 Q CB -1.026 27.697 28.738 -0.025 0.000 5.644 33 Q HN 0.746 nan 8.270 nan 0.000 0.298 34 S N -0.709 114.993 115.700 0.003 0.000 2.900 34 S HA 0.600 5.068 4.470 -0.004 0.000 0.320 34 S C -0.461 174.120 174.600 -0.032 0.000 1.130 34 S CA -0.150 58.050 58.200 -0.001 0.000 0.863 34 S CB 1.627 64.823 63.200 -0.006 0.000 1.295 34 S HN 1.051 nan 8.310 nan 0.000 0.596 35 S N 0.691 116.361 115.700 -0.050 0.000 3.361 35 S HA 0.229 4.697 4.470 -0.004 0.000 0.396 35 S C 0.067 174.624 174.600 -0.070 0.000 1.165 35 S CA 0.631 58.787 58.200 -0.073 0.000 1.192 35 S CB -1.500 61.651 63.200 -0.082 0.000 0.843 35 S HN 0.827 nan 8.310 nan 0.000 0.528 36 T N 3.301 117.805 114.554 -0.084 0.000 2.645 36 T HA 0.599 4.947 4.350 -0.004 0.000 0.273 36 T C -1.849 172.790 174.700 -0.102 0.000 0.960 36 T CA -0.713 61.334 62.100 -0.089 0.000 1.051 36 T CB 1.166 69.973 68.868 -0.101 0.000 1.366 36 T HN 0.580 nan 8.240 nan 0.000 0.536 37 D N 0.387 120.726 120.400 -0.103 0.000 2.732 37 D HA 0.609 5.247 4.640 -0.004 0.000 0.229 37 D C -0.986 175.246 176.300 -0.113 0.000 1.152 37 D CA -0.181 53.757 54.000 -0.104 0.000 0.854 37 D CB 1.621 42.375 40.800 -0.077 0.000 1.590 37 D HN 0.444 nan 8.370 nan 0.000 0.468 38 I N 1.589 122.088 120.570 -0.119 0.000 2.466 38 I HA 0.327 4.495 4.170 -0.004 0.000 0.289 38 I C -1.089 174.999 176.117 -0.048 0.000 1.026 38 I CA -1.016 60.224 61.300 -0.100 0.000 1.078 38 I CB 1.973 39.869 38.000 -0.174 0.000 1.249 38 I HN 0.073 nan 8.210 nan 0.000 0.429 39 L N 8.149 129.360 121.223 -0.019 0.000 2.296 39 L HA 0.617 4.954 4.340 -0.004 0.000 0.286 39 L C -0.922 175.964 176.870 0.026 0.000 1.023 39 L CA 0.016 54.854 54.840 -0.004 0.000 0.812 39 L CB 1.074 43.127 42.059 -0.011 0.000 1.223 39 L HN 0.417 nan 8.230 nan 0.000 0.421 40 I N 5.372 125.962 120.570 0.033 0.000 2.362 40 I HA 0.482 4.650 4.170 -0.004 0.000 0.289 40 I C 0.927 177.059 176.117 0.025 0.000 0.994 40 I CA -0.483 60.847 61.300 0.049 0.000 1.158 40 I CB 1.523 39.569 38.000 0.077 0.000 1.315 40 I HN 0.742 nan 8.210 nan 0.000 0.451 41 G N 3.267 112.079 108.800 0.020 0.000 2.651 41 G HA2 0.308 4.266 3.960 -0.004 0.000 0.260 41 G HA3 0.308 4.266 3.960 -0.004 0.000 0.260 41 G C 1.063 175.968 174.900 0.008 0.000 1.216 41 G CA -0.017 45.090 45.100 0.010 0.000 0.913 41 G HN 0.810 nan 8.290 nan 0.000 0.535 42 G N -0.029 108.773 108.800 0.004 0.000 2.442 42 G HA2 -0.226 3.732 3.960 -0.004 0.000 0.219 42 G HA3 -0.226 3.732 3.960 -0.004 0.000 0.219 42 G C 1.181 176.081 174.900 0.001 0.000 1.141 42 G CA 1.465 46.567 45.100 0.002 0.000 0.763 42 G HN 0.696 nan 8.290 nan 0.000 0.554 43 D N -0.311 120.089 120.400 -0.000 0.000 2.371 43 D HA 0.214 4.852 4.640 -0.004 0.000 0.234 43 D C 1.725 178.021 176.300 -0.006 0.000 1.049 43 D CA 0.581 54.580 54.000 -0.003 0.000 0.907 43 D CB -0.777 40.021 40.800 -0.003 0.000 0.891 43 D HN 0.489 nan 8.370 nan 0.000 0.531 44 G N -0.156 108.643 108.800 -0.002 0.000 2.155 44 G HA2 -0.336 3.622 3.960 -0.004 0.000 0.257 44 G HA3 -0.336 3.622 3.960 -0.004 0.000 0.257 44 G C 0.093 174.987 174.900 -0.010 0.000 0.983 44 G CA 0.390 45.486 45.100 -0.007 0.000 0.676 44 G HN 0.511 nan 8.290 nan 0.000 0.528 45 K N -0.235 120.165 120.400 0.000 0.000 2.118 45 K HA 0.637 4.955 4.320 -0.004 0.000 0.254 45 K C 0.693 177.311 176.600 0.029 0.000 0.961 45 K CA -1.069 55.221 56.287 0.005 0.000 0.876 45 K CB 1.700 34.202 32.500 0.003 0.000 1.077 45 K HN 0.169 nan 8.250 nan 0.000 0.440 46 I N 2.240 122.840 120.570 0.050 0.000 2.668 46 I HA -0.120 4.048 4.170 -0.004 0.000 0.285 46 I C 1.039 177.181 176.117 0.042 0.000 1.168 46 I CA 0.371 61.718 61.300 0.078 0.000 1.424 46 I CB 0.926 38.996 38.000 0.118 0.000 1.377 46 I HN 0.851 nan 8.210 nan 0.000 0.560 47 A N 5.610 128.450 122.820 0.032 0.000 2.140 47 A HA 0.674 4.992 4.320 -0.004 0.000 0.209 47 A C 0.752 178.341 177.584 0.008 0.000 1.181 47 A CA 0.716 52.762 52.037 0.015 0.000 0.824 47 A CB 0.289 19.295 19.000 0.010 0.000 0.879 47 A HN 0.815 nan 8.150 nan 0.000 0.480 48 A N -1.539 121.284 122.820 0.006 0.000 2.590 48 A HA 0.528 4.846 4.320 -0.004 0.000 0.296 48 A C -1.549 176.022 177.584 -0.022 0.000 1.050 48 A CA 0.175 52.207 52.037 -0.009 0.000 0.697 48 A CB 0.607 19.599 19.000 -0.013 0.000 1.277 48 A HN 1.265 nan 8.150 nan 0.000 0.411 49 V N 1.276 121.168 119.914 -0.037 0.000 2.567 49 V HA 0.894 5.012 4.120 -0.004 0.000 0.298 49 V C -0.104 175.953 176.094 -0.062 0.000 1.047 49 V CA 0.965 63.226 62.300 -0.065 0.000 0.880 49 V CB 1.273 33.041 31.823 -0.093 0.000 1.009 49 V HN 2.395 nan 8.190 nan 0.000 0.429 50 G N 3.707 112.469 108.800 -0.064 0.000 2.547 50 G HA2 0.504 4.462 3.960 -0.004 0.000 0.291 50 G HA3 0.504 4.462 3.960 -0.004 0.000 0.291 50 G C -0.749 174.118 174.900 -0.055 0.000 1.471 50 G CA -0.087 44.981 45.100 -0.054 0.000 0.798 50 G HN 1.320 nan 8.290 nan 0.000 0.504 51 S N -0.033 115.638 115.700 -0.048 0.000 2.549 51 S HA 0.519 4.987 4.470 -0.004 0.000 0.279 51 S C 1.033 175.608 174.600 -0.041 0.000 1.321 51 S CA 0.696 58.868 58.200 -0.047 0.000 1.054 51 S CB 1.261 64.436 63.200 -0.042 0.000 0.899 51 S HN 2.559 nan 8.310 nan 0.000 0.497 52 A N 2.441 125.235 122.820 -0.042 0.000 2.183 52 A HA -0.123 4.195 4.320 -0.004 0.000 0.278 52 A C 0.092 177.656 177.584 -0.033 0.000 1.404 52 A CA 0.220 52.235 52.037 -0.037 0.000 0.737 52 A CB -2.255 16.726 19.000 -0.031 0.000 1.172 52 A HN 0.844 nan 8.150 nan 0.000 0.338 53 L N 1.396 122.597 121.223 -0.036 0.000 2.379 53 L HA 0.480 4.818 4.340 -0.004 0.000 0.269 53 L C 0.641 177.494 176.870 -0.028 0.000 1.084 53 L CA -0.750 54.071 54.840 -0.031 0.000 0.802 53 L CB 0.929 42.967 42.059 -0.034 0.000 1.175 53 L HN 0.569 nan 8.230 nan 0.000 0.448 54 Q N 2.011 121.798 119.800 -0.022 0.000 2.307 54 Q HA 0.649 4.987 4.340 -0.004 0.000 0.262 54 Q C -0.672 175.318 176.000 -0.018 0.000 0.961 54 Q CA -0.364 55.427 55.803 -0.020 0.000 0.882 54 Q CB 2.211 30.939 28.738 -0.017 0.000 1.264 54 Q HN 0.717 nan 8.270 nan 0.000 0.446 55 A N 3.963 126.772 122.820 -0.018 0.000 2.354 55 A HA 0.915 5.233 4.320 -0.004 0.000 0.321 55 A C -2.317 175.260 177.584 -0.013 0.000 1.125 55 A CA -1.296 50.732 52.037 -0.016 0.000 0.799 55 A CB 1.137 20.127 19.000 -0.018 0.000 1.293 55 A HN 0.547 nan 8.150 nan 0.000 0.452 56 P HA 0.539 nan 4.420 nan 0.000 0.294 56 P C -0.378 176.917 177.300 -0.008 0.000 1.413 56 P CA 0.381 63.475 63.100 -0.009 0.000 0.982 56 P CB 1.163 32.859 31.700 -0.007 0.000 1.035 57 A N 3.397 126.212 122.820 -0.008 0.000 2.091 57 A HA -0.086 4.232 4.320 -0.004 0.000 0.270 57 A C 0.068 177.648 177.584 -0.006 0.000 1.368 57 A CA 1.263 53.297 52.037 -0.006 0.000 0.745 57 A CB -2.125 16.872 19.000 -0.005 0.000 1.173 57 A HN 0.745 nan 8.150 nan 0.000 0.322 58 D N -0.462 119.933 120.400 -0.008 0.000 2.623 58 D HA 0.509 5.146 4.640 -0.004 0.000 0.241 58 D C -0.361 175.932 176.300 -0.011 0.000 1.241 58 D CA -0.039 53.956 54.000 -0.008 0.000 0.788 58 D CB 0.372 41.167 40.800 -0.009 0.000 1.413 58 D HN 0.237 nan 8.370 nan 0.000 0.429 59 T N 1.137 115.685 114.554 -0.011 0.000 2.940 59 T HA 0.252 4.600 4.350 -0.004 0.000 0.309 59 T C -0.015 174.668 174.700 -0.029 0.000 1.056 59 T CA -0.126 61.965 62.100 -0.015 0.000 1.137 59 T CB 0.473 69.335 68.868 -0.011 0.000 0.976 59 T HN 0.245 nan 8.240 nan 0.000 0.547 60 Q N 1.834 121.613 119.800 -0.035 0.000 2.337 60 Q HA 0.478 4.815 4.340 -0.004 0.000 0.270 60 Q C -0.741 175.214 176.000 -0.075 0.000 1.043 60 Q CA -1.107 54.664 55.803 -0.053 0.000 0.794 60 Q CB 2.217 30.931 28.738 -0.040 0.000 1.281 60 Q HN 0.370 nan 8.270 nan 0.000 0.446 61 R N 2.316 122.737 120.500 -0.131 0.000 2.409 61 R HA 0.537 4.875 4.340 -0.004 0.000 0.313 61 R C -0.585 175.613 176.300 -0.171 0.000 0.953 61 R CA -0.402 55.572 56.100 -0.211 0.000 0.849 61 R CB 1.627 31.633 30.300 -0.490 0.000 1.171 61 R HN 0.734 nan 8.270 nan 0.000 0.458 62 I N 1.444 121.963 120.570 -0.085 0.000 3.205 62 I HA 0.402 4.570 4.170 -0.004 0.000 0.310 62 I C -0.436 175.679 176.117 -0.004 0.000 1.089 62 I CA -0.313 60.956 61.300 -0.052 0.000 1.023 62 I CB 1.777 39.761 38.000 -0.027 0.000 1.269 62 I HN 0.696 nan 8.210 nan 0.000 0.512 63 D N 1.827 122.224 120.400 -0.004 0.000 3.840 63 D HA 0.628 5.265 4.640 -0.004 0.000 0.136 63 D C -1.055 175.237 176.300 -0.012 0.000 1.644 63 D CA -0.001 54.014 54.000 0.024 0.000 1.224 63 D CB 0.477 41.303 40.800 0.043 0.000 2.376 63 D HN 0.744 nan 8.370 nan 0.000 0.385 68 F N 1.142 120.899 119.950 -0.321 0.000 2.586 68 F HA 0.481 5.006 4.527 -0.003 0.000 0.344 68 F C 0.779 176.355 175.800 -0.373 0.000 1.188 68 F CA 1.115 58.849 58.000 -0.442 0.000 1.359 68 F CB 0.626 39.066 39.000 -0.935 0.000 1.129 68 F HN 0.595 nan 8.300 nan 0.000 0.609 69 I N 1.009 121.661 120.570 0.136 0.000 2.827 69 I HA 0.529 4.697 4.170 -0.004 0.000 0.298 69 I C -1.046 175.322 176.117 0.419 0.000 1.235 69 I CA -0.037 61.390 61.300 0.212 0.000 1.021 69 I CB 1.813 39.849 38.000 0.061 0.000 1.259 69 I HN 0.690 nan 8.210 nan 0.000 0.427 70 S N 4.863 120.803 115.700 0.400 0.000 2.661 70 S HA 0.682 5.150 4.470 -0.004 0.000 0.268 70 S C -3.093 171.551 174.600 0.073 0.000 1.162 70 S CA -1.268 56.999 58.200 0.111 0.000 0.817 70 S CB 1.644 64.979 63.200 0.226 0.000 1.141 70 S HN 0.327 nan 8.310 nan 0.000 0.477 71 P HA 0.281 nan 4.420 nan 0.000 0.269 71 P C 0.175 177.511 177.300 0.060 0.000 1.217 71 P CA 0.305 63.383 63.100 -0.036 0.000 0.783 71 P CB 0.011 31.612 31.700 -0.165 0.000 0.898 72 G N 2.196 111.018 108.800 0.036 0.000 2.272 72 G HA2 -0.003 3.955 3.960 -0.004 0.000 0.247 72 G HA3 -0.003 3.955 3.960 -0.004 0.000 0.247 72 G C -0.505 174.455 174.900 0.099 0.000 1.272 72 G CA -0.420 44.687 45.100 0.012 0.000 0.921 72 G HN 0.336 nan 8.290 nan 0.000 0.495 73 W N 1.440 122.704 121.300 -0.060 0.000 2.274 73 W HA 0.286 4.945 4.660 -0.002 0.000 0.345 73 W C 0.136 176.594 176.519 -0.102 0.000 1.265 73 W CA -0.670 56.600 57.345 -0.124 0.000 1.293 73 W CB 0.057 29.419 29.460 -0.164 0.000 1.175 73 W HN 0.204 nan 8.180 nan 0.000 0.577 74 V N 3.273 123.241 119.914 0.090 0.000 2.487 74 V HA 0.105 4.222 4.120 -0.004 0.000 0.298 74 V C -0.379 175.697 176.094 -0.030 0.000 1.028 74 V CA -0.878 61.432 62.300 0.017 0.000 0.860 74 V CB 1.762 33.572 31.823 -0.020 0.000 0.991 74 V HN 0.289 nan 8.190 nan 0.000 0.427 75 D N 3.865 124.264 120.400 -0.001 0.000 2.467 75 D HA 0.279 4.917 4.640 -0.004 0.000 0.220 75 D C 0.893 177.206 176.300 0.022 0.000 1.103 75 D CA -0.162 53.828 54.000 -0.016 0.000 0.886 75 D CB 1.552 42.354 40.800 0.003 0.000 1.025 75 D HN 0.470 nan 8.370 nan 0.000 0.514 76 L N 2.594 123.831 121.223 0.024 0.000 2.353 76 L HA -0.087 4.251 4.340 -0.004 0.000 0.220 76 L C 0.321 177.290 176.870 0.165 0.000 1.133 76 L CA 0.981 55.880 54.840 0.099 0.000 0.798 76 L CB -0.023 42.094 42.059 0.097 0.000 0.922 76 L HN 0.463 nan 8.230 nan 0.000 0.445 77 H N -1.312 117.749 119.070 -0.015 0.000 3.078 77 H HA 0.486 5.040 4.556 -0.004 0.000 0.319 77 H C -1.435 173.829 175.328 -0.106 0.000 0.995 77 H CA -0.504 55.507 56.048 -0.061 0.000 1.417 77 H CB 1.399 31.107 29.762 -0.091 0.000 1.598 77 H HN -0.155 nan 8.280 nan 0.000 0.515 78 V N 4.449 124.400 119.914 0.062 0.000 3.206 78 V HA 0.297 4.415 4.120 -0.004 0.000 0.305 78 V C -1.304 174.635 176.094 -0.259 0.000 1.257 78 V CA -0.653 61.640 62.300 -0.012 0.000 1.057 78 V CB 2.646 34.501 31.823 0.053 0.000 1.075 78 V HN 0.810 nan 8.190 nan 0.000 0.443 79 H N 4.302 123.520 119.070 0.247 0.000 2.791 79 H HA 0.533 5.087 4.556 -0.004 0.000 0.272 79 H C -0.241 175.249 175.328 0.270 0.000 1.188 79 H CA 0.042 56.240 56.048 0.250 0.000 1.436 79 H CB 1.153 31.064 29.762 0.250 0.000 1.467 79 H HN 0.429 nan 8.280 nan 0.000 0.500 80 I N -0.401 120.414 120.570 0.409 0.000 4.393 80 I HA 0.175 4.343 4.170 -0.004 0.000 0.229 80 I C 0.530 177.051 176.117 0.675 0.000 1.468 80 I CA -0.667 60.910 61.300 0.461 0.000 1.183 80 I CB 1.042 39.296 38.000 0.423 0.000 1.583 80 I HN 0.667 nan 8.210 nan 0.000 0.614 81 W N 1.755 123.334 121.300 0.465 0.000 4.152 81 W HA -0.271 4.387 4.660 -0.004 0.000 0.394 81 W C 1.119 177.782 176.519 0.241 0.000 1.534 81 W CA 0.256 57.869 57.345 0.447 0.000 0.784 81 W CB -1.006 28.705 29.460 0.418 0.000 2.714 81 W HN 0.727 nan 8.180 nan 0.000 1.223 82 H N 0.406 119.763 119.070 0.478 0.000 2.292 82 H HA -0.174 4.380 4.556 -0.003 0.000 0.292 82 H C 1.982 177.357 175.328 0.079 0.000 1.100 82 H CA 3.216 59.398 56.048 0.224 0.000 1.238 82 H CB -0.488 29.372 29.762 0.164 0.000 1.355 82 H HN 0.268 nan 8.280 nan 0.000 0.484 83 G N -1.878 106.814 108.800 -0.180 0.000 2.939 83 G HA2 0.088 4.046 3.960 -0.004 0.000 0.216 83 G HA3 0.088 4.046 3.960 -0.004 0.000 0.216 83 G C 1.765 176.350 174.900 -0.526 0.000 1.125 83 G CA 0.275 45.127 45.100 -0.414 0.000 0.766 83 G HN 0.610 nan 8.290 nan 0.000 0.541 84 G N 0.317 108.518 108.800 -0.999 0.000 2.534 84 G HA2 0.262 4.220 3.960 -0.004 0.000 0.217 84 G HA3 0.262 4.220 3.960 -0.004 0.000 0.217 84 G C 0.889 175.131 174.900 -1.096 0.000 1.128 84 G CA 1.421 45.488 45.100 -1.722 0.000 0.784 84 G HN 0.674 nan 8.290 nan 0.000 0.542 85 T N -2.958 111.145 114.554 -0.752 0.000 2.887 85 T HA 0.452 4.800 4.350 -0.004 0.000 0.292 85 T C 0.489 175.018 174.700 -0.285 0.000 1.087 85 T CA 0.125 61.969 62.100 -0.426 0.000 1.009 85 T CB 2.211 70.903 68.868 -0.294 0.000 1.203 85 T HN -0.019 nan 8.240 nan 0.000 0.518 86 D N 0.475 120.746 120.400 -0.214 0.000 2.277 86 D HA -0.014 4.624 4.640 -0.004 0.000 0.209 86 D C 1.766 177.966 176.300 -0.166 0.000 0.970 86 D CA 0.723 54.617 54.000 -0.177 0.000 0.874 86 D CB -0.514 40.200 40.800 -0.144 0.000 0.982 86 D HN 0.719 nan 8.370 nan 0.000 0.504 87 I N -1.392 119.063 120.570 -0.191 0.000 2.716 87 I HA 0.101 4.269 4.170 -0.004 0.000 0.259 87 I C 0.667 176.762 176.117 -0.037 0.000 1.172 87 I CA -0.231 60.934 61.300 -0.226 0.000 1.478 87 I CB -0.344 37.427 38.000 -0.382 0.000 1.104 87 I HN -0.295 nan 8.210 nan 0.000 0.439 88 S N 2.655 118.376 115.700 0.034 0.000 2.566 88 S HA 0.350 4.818 4.470 -0.004 0.000 0.280 88 S C 0.241 174.972 174.600 0.218 0.000 1.343 88 S CA -0.247 58.071 58.200 0.196 0.000 1.036 88 S CB 0.454 63.812 63.200 0.263 0.000 0.866 88 S HN 0.396 nan 8.310 nan 0.000 0.526 89 I N -0.570 120.160 120.570 0.267 0.000 3.100 89 I HA 0.639 4.807 4.170 -0.004 0.000 0.312 89 I C -0.098 176.171 176.117 0.254 0.000 1.063 89 I CA -1.497 59.951 61.300 0.246 0.000 1.031 89 I CB 1.113 39.213 38.000 0.168 0.000 1.243 89 I HN 0.345 nan 8.210 nan 0.000 0.483 90 R N 1.923 122.516 120.500 0.156 0.000 2.539 90 R HA 0.276 4.614 4.340 -0.004 0.000 0.275 90 R C -1.664 174.675 176.300 0.066 0.000 1.077 90 R CA -1.317 54.810 56.100 0.045 0.000 1.097 90 R CB 0.426 30.652 30.300 -0.123 0.000 1.018 90 R HN 0.515 nan 8.270 nan 0.000 0.483 91 P HA -0.144 nan 4.420 nan 0.000 0.225 91 P C 0.678 177.998 177.300 0.033 0.000 1.148 91 P CA 1.137 64.268 63.100 0.051 0.000 0.779 91 P CB 0.210 31.925 31.700 0.025 0.000 0.780 92 S N -1.094 114.615 115.700 0.015 0.000 2.607 92 S HA 0.039 4.507 4.470 -0.004 0.000 0.224 92 S C 1.379 176.002 174.600 0.038 0.000 0.969 92 S CA 0.204 58.414 58.200 0.018 0.000 0.927 92 S CB -0.712 62.487 63.200 -0.002 0.000 0.772 92 S HN 0.225 nan 8.310 nan 0.000 0.533 93 E N -0.054 120.175 120.200 0.048 0.000 2.498 93 E HA 0.162 4.510 4.350 -0.004 0.000 0.203 93 E C 0.720 177.355 176.600 0.057 0.000 1.013 93 E CA 0.371 56.810 56.400 0.066 0.000 0.927 93 E CB 0.800 30.541 29.700 0.068 0.000 1.012 93 E HN 0.819 nan 8.360 nan 0.000 0.482 94 C N -2.391 116.941 119.300 0.054 0.000 3.489 94 C HA 0.608 5.066 4.460 -0.004 0.000 0.264 94 C C 1.004 176.031 174.990 0.061 0.000 2.026 94 C CA -0.469 58.579 59.018 0.050 0.000 1.705 94 C CB -0.384 27.380 27.740 0.039 0.000 3.389 94 C HN 0.241 nan 8.230 nan 0.000 0.459 95 G N 0.909 109.745 108.800 0.060 0.000 3.341 95 G HA2 0.553 4.511 3.960 -0.004 0.000 0.177 95 G HA3 0.553 4.511 3.960 -0.004 0.000 0.177 95 G C 1.308 176.239 174.900 0.051 0.000 1.236 95 G CA 0.343 45.476 45.100 0.054 0.000 0.888 95 G HN 0.652 nan 8.290 nan 0.000 0.644 96 A N 0.151 122.991 122.820 0.034 0.000 1.896 96 A HA -0.165 4.153 4.320 -0.004 0.000 0.220 96 A C 1.985 179.585 177.584 0.027 0.000 1.206 96 A CA 2.505 54.557 52.037 0.025 0.000 0.647 96 A CB -0.925 18.088 19.000 0.022 0.000 0.828 96 A HN 0.645 nan 8.150 nan 0.000 0.455 97 E N -1.198 119.022 120.200 0.034 0.000 2.333 97 E HA -0.133 4.215 4.350 -0.004 0.000 0.198 97 E C 1.404 178.033 176.600 0.047 0.000 1.007 97 E CA 0.522 56.941 56.400 0.033 0.000 0.845 97 E CB -0.028 29.695 29.700 0.038 0.000 0.766 97 E HN 0.327 nan 8.360 nan 0.000 0.507 98 R N -0.534 120.006 120.500 0.066 0.000 2.362 98 R HA 0.119 4.456 4.340 -0.004 0.000 0.227 98 R C 0.932 177.292 176.300 0.100 0.000 0.905 98 R CA 0.523 56.686 56.100 0.104 0.000 1.067 98 R CB 0.698 31.072 30.300 0.124 0.000 1.078 98 R HN 0.244 nan 8.270 nan 0.000 0.516 99 G N 0.791 109.601 108.800 0.016 0.000 2.137 99 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.237 99 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.237 99 G C -0.157 174.697 174.900 -0.077 0.000 1.002 99 G CA 0.226 45.251 45.100 -0.126 0.000 0.702 99 G HN 0.128 nan 8.290 nan 0.000 0.515 100 V N 0.122 120.071 119.914 0.058 0.000 2.448 100 V HA 0.644 4.761 4.120 -0.004 0.000 0.295 100 V C 0.997 177.124 176.094 0.055 0.000 1.025 100 V CA 0.375 62.744 62.300 0.114 0.000 0.859 100 V CB 1.706 33.616 31.823 0.145 0.000 0.988 100 V HN 0.238 nan 8.190 nan 0.000 0.431 101 T N 1.806 116.388 114.554 0.047 0.000 2.990 101 T HA 0.097 4.445 4.350 -0.004 0.000 0.250 101 T C 0.588 175.300 174.700 0.020 0.000 1.041 101 T CA 0.503 62.614 62.100 0.019 0.000 1.010 101 T CB 0.321 69.186 68.868 -0.005 0.000 1.003 101 T HN 0.642 nan 8.240 nan 0.000 0.499 102 T N 2.686 117.260 114.554 0.034 0.000 2.864 102 T HA 0.603 4.951 4.350 -0.004 0.000 0.299 102 T C -0.821 173.901 174.700 0.036 0.000 1.011 102 T CA -0.461 61.654 62.100 0.026 0.000 0.975 102 T CB 1.150 70.026 68.868 0.013 0.000 0.962 102 T HN 0.080 nan 8.240 nan 0.000 0.448 103 L N 3.021 124.270 121.223 0.044 0.000 2.317 103 L HA 0.732 5.070 4.340 -0.004 0.000 0.281 103 L C -0.432 176.481 176.870 0.071 0.000 1.024 103 L CA -1.121 53.756 54.840 0.061 0.000 0.810 103 L CB 1.782 43.886 42.059 0.075 0.000 1.240 103 L HN 0.326 nan 8.230 nan 0.000 0.427 104 V N 1.380 121.335 119.914 0.069 0.000 2.305 104 V HA 0.116 4.234 4.120 -0.004 0.000 0.275 104 V C -0.316 175.827 176.094 0.081 0.000 1.020 104 V CA -0.705 61.630 62.300 0.059 0.000 0.811 104 V CB 1.236 33.077 31.823 0.030 0.000 1.031 104 V HN 0.741 nan 8.190 nan 0.000 0.439 105 D N 4.105 124.571 120.400 0.109 0.000 2.493 105 D HA 0.273 4.911 4.640 -0.004 0.000 0.240 105 D C 0.682 176.984 176.300 0.003 0.000 1.142 105 D CA 0.281 54.309 54.000 0.047 0.000 0.872 105 D CB 1.217 42.022 40.800 0.007 0.000 1.173 105 D HN 0.726 nan 8.370 nan 0.000 0.467 106 A N 3.690 126.418 122.820 -0.153 0.000 3.094 106 A HA 0.549 4.867 4.320 -0.004 0.000 0.288 106 A C 1.238 178.797 177.584 -0.042 0.000 1.519 106 A CA -0.015 51.907 52.037 -0.192 0.000 1.227 106 A CB -0.722 17.809 19.000 -0.782 0.000 1.175 106 A HN 1.058 nan 8.150 nan 0.000 0.568 107 G N 0.184 109.009 108.800 0.040 0.000 2.136 107 G HA2 -0.280 3.678 3.960 -0.004 0.000 0.242 107 G HA3 -0.280 3.678 3.960 -0.004 0.000 0.242 107 G C 1.118 176.082 174.900 0.106 0.000 0.989 107 G CA 0.626 45.758 45.100 0.054 0.000 0.682 107 G HN 0.721 nan 8.290 nan 0.000 0.522 108 S N -0.434 115.363 115.700 0.161 0.000 2.440 108 S HA 0.318 4.786 4.470 -0.004 0.000 0.238 108 S C 1.391 176.158 174.600 0.280 0.000 1.010 108 S CA 1.542 59.889 58.200 0.244 0.000 0.972 108 S CB 0.044 63.463 63.200 0.365 0.000 0.774 108 S HN 1.756 nan 8.310 nan 0.000 0.501 109 A N 0.208 123.152 122.820 0.206 0.000 2.374 109 A HA 0.768 5.086 4.320 -0.004 0.000 0.317 109 A C 0.207 177.904 177.584 0.189 0.000 1.094 109 A CA -0.335 51.877 52.037 0.291 0.000 0.765 109 A CB 1.399 20.576 19.000 0.294 0.000 1.268 109 A HN 0.315 nan 8.150 nan 0.000 0.438 110 G N -0.417 108.504 108.800 0.202 0.000 2.820 110 G HA2 0.506 4.464 3.960 -0.004 0.000 0.291 110 G HA3 0.506 4.464 3.960 -0.004 0.000 0.291 110 G C 0.425 175.435 174.900 0.183 0.000 1.323 110 G CA 0.194 45.376 45.100 0.137 0.000 1.055 110 G HN 0.839 nan 8.290 nan 0.000 0.520 111 E N -0.437 119.843 120.200 0.133 0.000 2.171 111 E HA -0.123 4.225 4.350 -0.004 0.000 0.197 111 E C 2.314 179.051 176.600 0.227 0.000 0.997 111 E CA 1.955 58.451 56.400 0.160 0.000 0.810 111 E CB -0.678 29.081 29.700 0.099 0.000 0.738 111 E HN 0.477 nan 8.360 nan 0.000 0.467 112 A N 1.835 124.775 122.820 0.199 0.000 1.884 112 A HA -0.310 4.008 4.320 -0.004 0.000 0.219 112 A C 1.781 179.561 177.584 0.327 0.000 1.197 112 A CA 2.128 54.295 52.037 0.217 0.000 0.637 112 A CB -1.000 18.099 19.000 0.165 0.000 0.827 112 A HN 0.682 nan 8.150 nan 0.000 0.450 113 N N -2.776 116.138 118.700 0.356 0.000 2.497 113 N HA 0.273 5.011 4.740 -0.004 0.000 0.284 113 N C 0.568 176.272 175.510 0.323 0.000 1.459 113 N CA -0.223 53.046 53.050 0.365 0.000 0.899 113 N CB 0.231 38.951 38.487 0.388 0.000 1.316 113 N HN 0.208 nan 8.380 nan 0.000 0.500 114 F N 2.934 123.022 119.950 0.230 0.000 2.113 114 F HA -0.039 4.486 4.527 -0.004 0.000 0.297 114 F C 1.316 177.118 175.800 0.003 0.000 1.103 114 F CA 0.938 58.989 58.000 0.085 0.000 1.248 114 F CB -0.531 38.524 39.000 0.092 0.000 0.999 114 F HN 0.290 nan 8.300 nan 0.000 0.475 115 H N -1.579 117.430 119.070 -0.101 0.000 2.871 115 H HA 0.395 4.949 4.556 -0.004 0.000 0.377 115 H C 1.505 176.644 175.328 -0.315 0.000 1.307 115 H CA -0.206 55.696 56.048 -0.244 0.000 1.449 115 H CB -0.031 29.694 29.762 -0.063 0.000 1.452 115 H HN 0.383 nan 8.280 nan 0.000 0.619 116 G N 0.879 109.284 108.800 -0.659 0.000 2.900 116 G HA2 -0.447 3.510 3.960 -0.004 0.000 0.223 116 G HA3 -0.447 3.510 3.960 -0.004 0.000 0.223 116 G C 0.968 175.295 174.900 -0.955 0.000 1.293 116 G CA 0.701 45.361 45.100 -0.733 0.000 0.792 116 G HN 0.714 nan 8.290 nan 0.000 0.527 117 F N 2.497 121.570 119.950 -1.461 0.000 2.146 117 F HA 0.200 4.725 4.527 -0.003 0.000 0.298 117 F C 2.623 177.785 175.800 -1.063 0.000 1.096 117 F CA 2.284 59.207 58.000 -1.795 0.000 1.275 117 F CB -0.270 37.674 39.000 -1.760 0.000 1.008 117 F HN 0.289 nan 8.300 nan 0.000 0.480 118 R N 0.418 120.292 120.500 -1.043 0.000 2.075 118 R HA -0.183 4.155 4.340 -0.004 0.000 0.232 118 R C 2.341 178.235 176.300 -0.675 0.000 1.126 118 R CA 1.877 57.446 56.100 -0.886 0.000 0.963 118 R CB -0.520 29.312 30.300 -0.779 0.000 0.858 118 R HN 0.503 nan 8.270 nan 0.000 0.435 119 E N -0.843 118.969 120.200 -0.647 0.000 2.072 119 E HA -0.170 4.178 4.350 -0.004 0.000 0.190 119 E C 1.368 177.682 176.600 -0.478 0.000 0.982 119 E CA 1.002 57.069 56.400 -0.555 0.000 0.803 119 E CB 0.027 29.335 29.700 -0.653 0.000 0.755 119 E HN 0.386 nan 8.360 nan 0.000 0.453 120 Y N -0.311 119.791 120.300 -0.330 0.000 2.397 120 Y HA 0.030 4.578 4.550 -0.004 0.000 0.292 120 Y C 1.958 177.682 175.900 -0.292 0.000 1.115 120 Y CA 0.281 58.249 58.100 -0.221 0.000 1.208 120 Y CB 0.249 38.672 38.460 -0.061 0.000 1.046 120 Y HN 0.128 nan 8.280 nan 0.000 0.552 121 I N -1.258 119.052 120.570 -0.433 0.000 3.132 121 I HA -0.031 4.137 4.170 -0.004 0.000 0.255 121 I C 2.095 177.891 176.117 -0.536 0.000 1.118 121 I CA 0.571 61.548 61.300 -0.537 0.000 1.463 121 I CB -1.059 36.341 38.000 -1.000 0.000 1.356 121 I HN 0.079 nan 8.210 nan 0.000 0.463 122 I N 1.501 121.636 120.570 -0.726 0.000 2.113 122 I HA -0.273 3.895 4.170 -0.004 0.000 0.238 122 I C 2.548 178.497 176.117 -0.280 0.000 1.070 122 I CA 1.649 62.667 61.300 -0.471 0.000 1.332 122 I CB -0.397 37.281 38.000 -0.538 0.000 1.044 122 I HN 0.231 nan 8.210 nan 0.000 0.402 123 E N 0.735 120.763 120.200 -0.287 0.000 2.058 123 E HA -0.205 4.143 4.350 -0.004 0.000 0.194 123 E C -0.707 175.822 176.600 -0.118 0.000 0.997 123 E CA 1.526 57.824 56.400 -0.171 0.000 0.801 123 E CB -0.924 28.673 29.700 -0.173 0.000 0.746 123 E HN 0.527 nan 8.360 nan 0.000 0.450 124 P HA 0.099 nan 4.420 nan 0.000 0.249 124 P C -0.326 176.934 177.300 -0.067 0.000 1.229 124 P CA 0.371 63.427 63.100 -0.074 0.000 0.788 124 P CB 0.558 32.227 31.700 -0.053 0.000 1.072 125 S N 0.284 115.933 115.700 -0.085 0.000 2.586 125 S HA 0.256 4.723 4.470 -0.004 0.000 0.274 125 S C 1.522 176.097 174.600 -0.041 0.000 1.281 125 S CA -0.612 57.550 58.200 -0.063 0.000 1.035 125 S CB 1.336 64.490 63.200 -0.077 0.000 0.962 125 S HN 0.059 nan 8.310 nan 0.000 0.512 126 R N 1.110 121.594 120.500 -0.027 0.000 2.073 126 R HA -0.036 4.302 4.340 -0.004 0.000 0.229 126 R C 0.598 176.888 176.300 -0.017 0.000 1.120 126 R CA 0.818 56.907 56.100 -0.018 0.000 0.967 126 R CB -0.244 30.052 30.300 -0.008 0.000 0.862 126 R HN 0.700 nan 8.270 nan 0.000 0.436 127 E N 2.163 122.356 120.200 -0.013 0.000 2.374 127 E HA 0.037 4.385 4.350 -0.004 0.000 0.260 127 E C -0.377 176.219 176.600 -0.007 0.000 1.101 127 E CA -0.532 55.864 56.400 -0.006 0.000 0.907 127 E CB 0.747 30.451 29.700 0.007 0.000 1.014 127 E HN -0.032 nan 8.360 nan 0.000 0.427 128 R N 1.440 121.940 120.500 -0.001 0.000 2.401 128 R HA 0.164 4.502 4.340 -0.004 0.000 0.299 128 R C -0.423 175.890 176.300 0.022 0.000 1.064 128 R CA -0.127 55.977 56.100 0.007 0.000 1.000 128 R CB 0.219 30.519 30.300 0.001 0.000 0.973 128 R HN 0.435 nan 8.270 nan 0.000 0.438 129 I N 5.403 125.993 120.570 0.033 0.000 2.382 129 I HA 0.359 4.527 4.170 -0.004 0.000 0.286 129 I C -0.295 175.895 176.117 0.121 0.000 1.002 129 I CA -0.796 60.538 61.300 0.058 0.000 1.135 129 I CB 1.262 39.255 38.000 -0.012 0.000 1.288 129 I HN 0.586 nan 8.210 nan 0.000 0.448 130 K N 4.302 124.773 120.400 0.119 0.000 2.306 130 K HA 0.937 5.255 4.320 -0.004 0.000 0.236 130 K C -0.745 175.928 176.600 0.123 0.000 1.013 130 K CA -0.838 55.513 56.287 0.107 0.000 0.857 130 K CB 3.038 35.529 32.500 -0.015 0.000 1.214 130 K HN 0.690 nan 8.250 nan 0.000 0.449 131 A N 0.862 123.714 122.820 0.053 0.000 2.574 131 A HA 0.660 4.978 4.320 -0.004 0.000 0.297 131 A C -1.671 175.826 177.584 -0.145 0.000 1.062 131 A CA -0.705 51.331 52.037 -0.001 0.000 0.686 131 A CB 0.662 19.719 19.000 0.095 0.000 1.285 131 A HN 0.444 nan 8.150 nan 0.000 0.403 132 F N 1.338 121.241 119.950 -0.078 0.000 2.411 132 F HA 0.470 4.995 4.527 -0.003 0.000 0.355 132 F C 0.365 176.091 175.800 -0.122 0.000 1.117 132 F CA -0.283 57.654 58.000 -0.105 0.000 1.139 132 F CB 1.509 40.429 39.000 -0.133 0.000 1.120 132 F HN 0.528 nan 8.300 nan 0.000 0.493 133 L N 5.045 126.283 121.223 0.025 0.000 2.397 133 L HA 0.243 4.581 4.340 -0.004 0.000 0.271 133 L C 0.121 176.993 176.870 0.004 0.000 1.148 133 L CA 0.061 54.872 54.840 -0.048 0.000 0.825 133 L CB 0.213 42.193 42.059 -0.133 0.000 1.117 133 L HN 0.502 nan 8.230 nan 0.000 0.456 134 N N 3.813 122.521 118.700 0.014 0.000 2.514 134 N HA 0.047 4.785 4.740 -0.004 0.000 0.277 134 N C 0.845 176.354 175.510 -0.001 0.000 1.126 134 N CA -0.108 52.945 53.050 0.006 0.000 0.978 134 N CB 1.048 39.551 38.487 0.026 0.000 1.106 134 N HN 0.844 nan 8.380 nan 0.000 0.461 135 L N 1.817 123.028 121.223 -0.020 0.000 2.191 135 L HA 0.023 4.361 4.340 -0.004 0.000 0.212 135 L C 0.869 177.747 176.870 0.014 0.000 1.103 135 L CA 0.809 55.638 54.840 -0.018 0.000 0.769 135 L CB -0.403 41.630 42.059 -0.044 0.000 0.908 135 L HN 0.532 nan 8.230 nan 0.000 0.438 136 G N -1.421 107.393 108.800 0.023 0.000 2.320 136 G HA2 0.264 4.222 3.960 -0.004 0.000 0.300 136 G HA3 0.264 4.222 3.960 -0.004 0.000 0.300 136 G C 0.823 175.756 174.900 0.055 0.000 1.126 136 G CA -0.173 44.954 45.100 0.046 0.000 0.896 136 G HN 0.157 nan 8.290 nan 0.000 0.436 137 S N 2.191 117.928 115.700 0.063 0.000 2.381 137 S HA -0.271 4.197 4.470 -0.004 0.000 0.230 137 S C 2.304 176.956 174.600 0.087 0.000 1.052 137 S CA 1.886 60.132 58.200 0.077 0.000 1.068 137 S CB -0.349 62.894 63.200 0.071 0.000 0.918 137 S HN 0.827 nan 8.310 nan 0.000 0.448 138 I N -0.491 120.118 120.570 0.065 0.000 3.291 138 I HA 0.284 4.452 4.170 -0.004 0.000 0.279 138 I C 1.317 177.464 176.117 0.051 0.000 1.294 138 I CA 0.355 61.689 61.300 0.056 0.000 1.428 138 I CB -1.211 36.805 38.000 0.027 0.000 1.070 138 I HN 0.323 nan 8.210 nan 0.000 0.478 139 G N 2.896 111.731 108.800 0.057 0.000 2.594 139 G HA2 -0.321 3.637 3.960 -0.004 0.000 0.297 139 G HA3 -0.321 3.637 3.960 -0.004 0.000 0.297 139 G C 0.214 175.117 174.900 0.006 0.000 1.273 139 G CA 0.526 45.657 45.100 0.052 0.000 0.974 139 G HN 0.426 nan 8.290 nan 0.000 0.552 140 L N 1.501 122.721 121.223 -0.005 0.000 2.978 140 L HA 0.209 4.546 4.340 -0.004 0.000 0.239 140 L C 2.262 179.066 176.870 -0.111 0.000 1.293 140 L CA -0.370 54.430 54.840 -0.067 0.000 1.085 140 L CB 0.017 42.019 42.059 -0.095 0.000 1.432 140 L HN 0.384 nan 8.230 nan 0.000 0.512 141 V N 0.712 120.559 119.914 -0.112 0.000 2.231 141 V HA -0.305 3.813 4.120 -0.004 0.000 0.250 141 V C 1.666 177.671 176.094 -0.148 0.000 1.058 141 V CA 2.179 64.379 62.300 -0.167 0.000 1.022 141 V CB -0.571 31.174 31.823 -0.129 0.000 0.640 141 V HN 0.641 nan 8.190 nan 0.000 0.445 142 A N -1.143 121.612 122.820 -0.107 0.000 3.232 142 A HA 0.362 4.680 4.320 -0.004 0.000 0.312 142 A C 0.296 177.826 177.584 -0.091 0.000 1.185 142 A CA -0.344 51.636 52.037 -0.094 0.000 1.011 142 A CB -0.527 18.433 19.000 -0.066 0.000 1.096 142 A HN 0.534 nan 8.150 nan 0.000 0.543 143 C N 2.181 121.406 119.300 -0.126 0.000 1.986 143 C HA -0.066 4.392 4.460 -0.004 0.000 0.404 143 C C 1.537 176.465 174.990 -0.103 0.000 1.551 143 C CA 1.632 60.565 59.018 -0.142 0.000 1.457 143 C CB -1.694 25.907 27.740 -0.233 0.000 2.639 143 C HN 0.962 nan 8.230 nan 0.000 0.590 144 N N 2.539 121.190 118.700 -0.081 0.000 2.624 144 N HA -0.218 4.519 4.740 -0.004 0.000 0.222 144 N C 1.204 176.702 175.510 -0.020 0.000 0.908 144 N CA 2.569 55.592 53.050 -0.044 0.000 1.919 144 N CB -0.967 37.497 38.487 -0.038 0.000 0.893 144 N HN 0.862 nan 8.380 nan 0.000 0.549 145 R N 0.427 120.912 120.500 -0.025 0.000 2.073 145 R HA 0.016 4.354 4.340 -0.004 0.000 0.234 145 R C 0.508 176.801 176.300 -0.012 0.000 1.134 145 R CA 1.584 57.677 56.100 -0.013 0.000 0.952 145 R CB 0.017 30.307 30.300 -0.016 0.000 0.850 145 R HN 0.079 nan 8.270 nan 0.000 0.433 146 V N 3.037 122.938 119.914 -0.022 0.000 2.250 146 V HA 0.221 4.339 4.120 -0.004 0.000 0.268 146 V C -2.305 173.781 176.094 -0.013 0.000 1.043 146 V CA -1.938 60.352 62.300 -0.016 0.000 0.814 146 V CB 0.972 32.782 31.823 -0.021 0.000 1.072 146 V HN 0.041 nan 8.190 nan 0.000 0.451 147 P HA -0.105 nan 4.420 nan 0.000 0.263 147 P C 1.013 178.320 177.300 0.011 0.000 1.162 147 P CA 0.523 63.627 63.100 0.006 0.000 0.758 147 P CB 0.634 32.350 31.700 0.028 0.000 0.773 148 E N 4.030 124.235 120.200 0.008 0.000 2.318 148 E HA -0.044 4.304 4.350 -0.004 0.000 0.193 148 E C 0.341 176.974 176.600 0.055 0.000 0.998 148 E CA 0.993 57.405 56.400 0.020 0.000 0.859 148 E CB -0.041 29.662 29.700 0.004 0.000 0.812 148 E HN 0.457 nan 8.360 nan 0.000 0.492 149 L N 1.974 123.245 121.223 0.080 0.000 2.825 149 L HA 0.377 4.715 4.340 -0.004 0.000 0.236 149 L C 1.421 178.441 176.870 0.250 0.000 1.301 149 L CA -0.388 54.557 54.840 0.174 0.000 0.977 149 L CB 0.517 42.664 42.059 0.147 0.000 1.300 149 L HN -0.072 nan 8.230 nan 0.000 0.486 150 R N 0.508 121.086 120.500 0.131 0.000 2.064 150 R HA -0.079 4.259 4.340 -0.004 0.000 0.228 150 R C 0.066 176.305 176.300 -0.101 0.000 1.144 150 R CA 1.746 57.873 56.100 0.045 0.000 0.932 150 R CB 0.056 30.348 30.300 -0.014 0.000 0.833 150 R HN 0.557 nan 8.270 nan 0.000 0.429 151 D N -1.984 118.294 120.400 -0.204 0.000 2.758 151 D HA 0.083 4.720 4.640 -0.004 0.000 0.279 151 D C 0.365 176.461 176.300 -0.342 0.000 1.111 151 D CA -0.754 52.877 54.000 -0.615 0.000 1.109 151 D CB 0.121 40.676 40.800 -0.409 0.000 1.428 151 D HN -0.144 nan 8.370 nan 0.000 0.586 152 I N -0.283 120.088 120.570 -0.332 0.000 2.567 152 I HA -0.096 4.072 4.170 -0.004 0.000 0.257 152 I C 1.350 177.505 176.117 0.062 0.000 1.184 152 I CA 1.292 62.645 61.300 0.089 0.000 1.451 152 I CB -0.493 37.563 38.000 0.094 0.000 1.089 152 I HN 0.234 nan 8.210 nan 0.000 0.441 153 K N 0.463 120.854 120.400 -0.014 0.000 2.515 153 K HA -0.077 4.241 4.320 -0.004 0.000 0.196 153 K C 0.974 177.593 176.600 0.032 0.000 1.038 153 K CA 0.640 56.930 56.287 0.004 0.000 0.967 153 K CB -0.427 32.059 32.500 -0.023 0.000 0.780 153 K HN 0.395 nan 8.250 nan 0.000 0.483 154 D N -0.081 120.356 120.400 0.061 0.000 2.339 154 D HA 0.113 4.751 4.640 -0.004 0.000 0.217 154 D C 0.208 176.562 176.300 0.090 0.000 1.050 154 D CA 0.175 54.221 54.000 0.077 0.000 0.856 154 D CB 0.521 41.378 40.800 0.095 0.000 0.922 154 D HN 0.144 nan 8.370 nan 0.000 0.518 155 I N 1.033 121.665 120.570 0.102 0.000 2.355 155 I HA 0.157 4.324 4.170 -0.004 0.000 0.288 155 I C -0.253 175.901 176.117 0.061 0.000 0.999 155 I CA -0.575 60.775 61.300 0.083 0.000 1.163 155 I CB 1.815 39.874 38.000 0.098 0.000 1.316 155 I HN -0.336 nan 8.210 nan 0.000 0.454 156 D N 7.199 127.628 120.400 0.047 0.000 2.485 156 D HA 0.082 4.720 4.640 -0.004 0.000 0.256 156 D C 1.037 177.355 176.300 0.029 0.000 1.141 156 D CA -0.412 53.611 54.000 0.039 0.000 0.942 156 D CB 1.091 41.915 40.800 0.040 0.000 1.003 156 D HN 0.378 nan 8.370 nan 0.000 0.507 157 L N 3.379 124.617 121.223 0.024 0.000 1.991 157 L HA -0.253 4.085 4.340 -0.004 0.000 0.221 157 L C 1.059 177.937 176.870 0.013 0.000 1.079 157 L CA 2.142 56.989 54.840 0.012 0.000 0.778 157 L CB -0.649 41.416 42.059 0.010 0.000 0.893 157 L HN 0.338 nan 8.230 nan 0.000 0.437 158 D N -0.401 120.009 120.400 0.017 0.000 2.103 158 D HA -0.231 4.407 4.640 -0.004 0.000 0.190 158 D C 2.253 178.568 176.300 0.025 0.000 0.997 158 D CA 1.671 55.682 54.000 0.019 0.000 0.833 158 D CB -0.272 40.539 40.800 0.018 0.000 0.961 158 D HN 0.348 nan 8.370 nan 0.000 0.447 159 R N -0.051 120.467 120.500 0.029 0.000 2.159 159 R HA -0.051 4.287 4.340 -0.004 0.000 0.237 159 R C 2.485 178.810 176.300 0.041 0.000 1.131 159 R CA 0.604 56.726 56.100 0.037 0.000 0.982 159 R CB -0.275 30.052 30.300 0.045 0.000 0.868 159 R HN 0.290 nan 8.270 nan 0.000 0.453 160 I N 0.461 121.050 120.570 0.031 0.000 2.315 160 I HA -0.266 3.902 4.170 -0.004 0.000 0.248 160 I C 2.025 178.166 176.117 0.039 0.000 1.117 160 I CA 1.146 62.459 61.300 0.021 0.000 1.404 160 I CB -0.130 37.867 38.000 -0.005 0.000 1.071 160 I HN 0.154 nan 8.210 nan 0.000 0.419 161 L N 0.077 121.322 121.223 0.037 0.000 2.056 161 L HA -0.184 4.154 4.340 -0.004 0.000 0.207 161 L C 2.552 179.475 176.870 0.089 0.000 1.078 161 L CA 1.345 56.224 54.840 0.065 0.000 0.749 161 L CB -0.709 41.373 42.059 0.038 0.000 0.901 161 L HN 0.309 nan 8.230 nan 0.000 0.433 162 E N -0.026 120.208 120.200 0.055 0.000 2.023 162 E HA -0.307 4.041 4.350 -0.004 0.000 0.196 162 E C 2.394 179.021 176.600 0.045 0.000 1.003 162 E CA 1.939 58.364 56.400 0.042 0.000 0.809 162 E CB -0.116 29.602 29.700 0.030 0.000 0.755 162 E HN 0.530 nan 8.360 nan 0.000 0.449 163 C N 0.279 119.612 119.300 0.055 0.000 2.398 163 C HA -0.214 4.244 4.460 -0.004 0.000 0.276 163 C C 2.656 177.659 174.990 0.021 0.000 1.222 163 C CA 1.435 60.486 59.018 0.054 0.000 1.746 163 C CB -1.395 26.377 27.740 0.053 0.000 2.039 163 C HN 0.680 nan 8.230 nan 0.000 0.470 164 Y N 2.006 122.253 120.300 -0.087 0.000 2.181 164 Y HA -0.007 4.541 4.550 -0.004 0.000 0.288 164 Y C 2.433 178.298 175.900 -0.059 0.000 1.146 164 Y CA 1.887 59.922 58.100 -0.108 0.000 1.164 164 Y CB -0.851 37.548 38.460 -0.101 0.000 0.982 164 Y HN 0.357 nan 8.280 nan 0.000 0.515 165 A N 0.468 123.254 122.820 -0.056 0.000 1.986 165 A HA -0.231 4.087 4.320 -0.004 0.000 0.220 165 A C 1.661 179.147 177.584 -0.162 0.000 1.171 165 A CA 2.076 54.044 52.037 -0.115 0.000 0.640 165 A CB -0.664 18.332 19.000 -0.008 0.000 0.811 165 A HN 0.728 nan 8.150 nan 0.000 0.451 166 E N -1.530 118.609 120.200 -0.103 0.000 2.558 166 E HA 0.189 4.537 4.350 -0.004 0.000 0.205 166 E C -0.454 176.137 176.600 -0.016 0.000 1.006 166 E CA 0.021 56.388 56.400 -0.054 0.000 0.961 166 E CB 0.042 29.741 29.700 -0.000 0.000 1.044 166 E HN 0.680 nan 8.360 nan 0.000 0.465 167 N N -0.232 118.412 118.700 -0.095 0.000 2.193 167 N HA -0.054 4.684 4.740 -0.004 0.000 0.236 167 N C 0.925 176.328 175.510 -0.178 0.000 1.347 167 N CA 0.190 53.273 53.050 0.055 0.000 0.812 167 N CB 1.062 39.697 38.487 0.247 0.000 1.297 167 N HN 0.051 nan 8.380 nan 0.000 0.499 168 S N 0.906 116.317 115.700 -0.481 0.000 2.420 168 S HA -0.267 4.201 4.470 -0.004 0.000 0.237 168 S C 1.708 176.120 174.600 -0.313 0.000 1.023 168 S CA 1.316 59.119 58.200 -0.663 0.000 0.991 168 S CB -0.258 62.485 63.200 -0.761 0.000 0.792 168 S HN 0.482 nan 8.310 nan 0.000 0.488 169 E N 1.110 121.114 120.200 -0.326 0.000 2.482 169 E HA -0.134 4.214 4.350 -0.004 0.000 0.196 169 E C 1.087 177.450 176.600 -0.395 0.000 1.047 169 E CA 0.905 57.084 56.400 -0.368 0.000 0.869 169 E CB -0.485 28.942 29.700 -0.455 0.000 0.836 169 E HN 0.757 nan 8.360 nan 0.000 0.520 170 H N 0.263 119.336 119.070 0.004 0.000 2.594 170 H HA 0.358 4.912 4.556 -0.004 0.000 0.274 170 H C 0.726 176.091 175.328 0.062 0.000 0.982 170 H CA -0.125 55.982 56.048 0.099 0.000 1.228 170 H CB 0.801 30.740 29.762 0.296 0.000 1.447 170 H HN 0.051 nan 8.280 nan 0.000 0.485 171 I N 3.180 123.799 120.570 0.081 0.000 2.352 171 I HA -0.014 4.154 4.170 -0.004 0.000 0.290 171 I C 1.357 177.478 176.117 0.006 0.000 1.036 171 I CA -0.223 61.063 61.300 -0.024 0.000 1.336 171 I CB 1.653 39.603 38.000 -0.084 0.000 1.407 171 I HN -0.041 nan 8.210 nan 0.000 0.497 172 V N 2.554 122.369 119.914 -0.165 0.000 3.578 172 V HA 0.678 4.796 4.120 -0.004 0.000 0.290 172 V C 0.540 176.465 176.094 -0.281 0.000 1.376 172 V CA 0.225 62.383 62.300 -0.236 0.000 1.083 172 V CB -0.294 31.305 31.823 -0.373 0.000 0.911 172 V HN 0.907 nan 8.190 nan 0.000 0.433 173 G N -0.378 108.310 108.800 -0.187 0.000 2.340 173 G HA2 0.434 4.391 3.960 -0.004 0.000 0.298 173 G HA3 0.434 4.391 3.960 -0.004 0.000 0.298 173 G C -1.458 173.568 174.900 0.210 0.000 1.498 173 G CA -0.787 44.356 45.100 0.072 0.000 0.847 173 G HN 0.203 nan 8.290 nan 0.000 0.594 177 R N 3.918 124.306 120.500 -0.187 0.000 2.413 177 R HA 0.596 4.933 4.340 -0.004 0.000 0.333 177 R C 0.612 176.829 176.300 -0.138 0.000 1.074 177 R CA 0.624 56.511 56.100 -0.356 0.000 0.982 177 R CB 1.194 31.079 30.300 -0.691 0.000 0.981 177 R HN 1.089 nan 8.270 nan 0.000 0.452 178 A N 2.742 125.629 122.820 0.112 0.000 2.910 178 A HA 0.306 4.624 4.320 -0.004 0.000 0.316 178 A C -0.127 177.545 177.584 0.146 0.000 1.493 178 A CA -0.373 51.711 52.037 0.079 0.000 1.150 178 A CB 0.127 19.123 19.000 -0.007 0.000 1.159 178 A HN 0.683 nan 8.150 nan 0.000 0.526 179 S N 0.316 116.101 115.700 0.142 0.000 2.550 179 S HA 0.454 4.921 4.470 -0.004 0.000 0.270 179 S C 0.502 175.135 174.600 0.055 0.000 1.145 179 S CA -0.176 58.070 58.200 0.076 0.000 0.852 179 S CB 0.609 63.888 63.200 0.131 0.000 1.119 179 S HN 0.901 nan 8.310 nan 0.000 0.465 180 H N 0.821 119.939 119.070 0.080 0.000 2.421 180 H HA 0.014 4.567 4.556 -0.004 0.000 0.298 180 H C 1.856 177.220 175.328 0.061 0.000 1.087 180 H CA 1.727 57.817 56.048 0.070 0.000 1.330 180 H CB -0.793 29.003 29.762 0.056 0.000 1.388 180 H HN 0.435 nan 8.280 nan 0.000 0.526 181 V N 0.112 120.082 119.914 0.093 0.000 2.453 181 V HA -0.226 3.892 4.120 -0.004 0.000 0.252 181 V C 1.869 178.022 176.094 0.097 0.000 1.068 181 V CA 2.259 64.646 62.300 0.144 0.000 1.070 181 V CB -0.442 31.390 31.823 0.015 0.000 0.664 181 V HN 0.500 nan 8.190 nan 0.000 0.461 182 I N -0.152 120.459 120.570 0.068 0.000 2.962 182 I HA -0.009 4.159 4.170 -0.004 0.000 0.246 182 I C 2.287 178.460 176.117 0.094 0.000 1.091 182 I CA 1.294 62.620 61.300 0.043 0.000 1.469 182 I CB -0.506 37.477 38.000 -0.028 0.000 1.324 182 I HN 0.331 nan 8.210 nan 0.000 0.461 183 T N -0.698 113.928 114.554 0.121 0.000 3.215 183 T HA 0.321 4.668 4.350 -0.004 0.000 0.254 183 T C 1.408 176.246 174.700 0.231 0.000 1.149 183 T CA 0.263 62.483 62.100 0.199 0.000 1.042 183 T CB -0.818 68.151 68.868 0.168 0.000 0.966 183 T HN 0.539 nan 8.240 nan 0.000 0.534 184 G N 2.084 110.997 108.800 0.188 0.000 2.685 184 G HA2 -0.365 3.593 3.960 -0.004 0.000 0.329 184 G HA3 -0.365 3.593 3.960 -0.004 0.000 0.329 184 G C 1.044 176.042 174.900 0.163 0.000 1.271 184 G CA 0.578 45.771 45.100 0.156 0.000 1.003 184 G HN 0.611 nan 8.290 nan 0.000 0.549 185 S N -0.118 115.659 115.700 0.129 0.000 2.577 185 S HA 0.200 4.668 4.470 -0.004 0.000 0.219 185 S C 0.261 174.990 174.600 0.214 0.000 0.962 185 S CA 0.016 58.290 58.200 0.124 0.000 0.921 185 S CB 0.171 63.406 63.200 0.059 0.000 0.789 185 S HN 0.432 nan 8.310 nan 0.000 0.497 186 W N 3.224 124.540 121.300 0.025 0.000 2.238 186 W HA 0.548 5.206 4.660 -0.004 0.000 0.321 186 W C 0.982 177.516 176.519 0.025 0.000 1.293 186 W CA -1.205 56.152 57.345 0.019 0.000 1.204 186 W CB 0.013 29.482 29.460 0.014 0.000 1.167 186 W HN 0.191 nan 8.180 nan 0.000 0.553 187 G N 2.190 111.090 108.800 0.167 0.000 2.935 187 G HA2 0.130 4.087 3.960 -0.004 0.000 0.157 187 G HA3 0.130 4.087 3.960 -0.004 0.000 0.157 187 G C 0.510 175.334 174.900 -0.127 0.000 1.712 187 G CA 0.828 45.938 45.100 0.016 0.000 1.071 187 G HN 0.688 nan 8.290 nan 0.000 0.539 188 V N -2.080 117.754 119.914 -0.133 0.000 3.649 188 V HA 0.133 4.251 4.120 -0.004 0.000 0.275 188 V C 2.315 178.245 176.094 -0.274 0.000 1.281 188 V CA 1.388 63.587 62.300 -0.169 0.000 1.143 188 V CB -0.655 31.109 31.823 -0.098 0.000 0.892 188 V HN 0.470 nan 8.190 nan 0.000 0.441 189 T N 2.111 116.445 114.554 -0.366 0.000 2.592 189 T HA -0.163 4.184 4.350 -0.004 0.000 0.267 189 T C 0.031 174.371 174.700 -0.600 0.000 1.060 189 T CA 2.959 64.792 62.100 -0.445 0.000 1.167 189 T CB -1.384 67.177 68.868 -0.512 0.000 0.863 189 T HN 0.515 nan 8.240 nan 0.000 0.431 190 P HA -0.044 nan 4.420 nan 0.000 0.216 190 P C 1.664 178.733 177.300 -0.386 0.000 1.153 190 P CA 0.707 63.339 63.100 -0.780 0.000 0.858 190 P CB -0.256 30.965 31.700 -0.799 0.000 0.789 191 V N 0.088 119.813 119.914 -0.314 0.000 2.407 191 V HA -0.235 3.883 4.120 -0.004 0.000 0.248 191 V C 2.305 178.298 176.094 -0.168 0.000 1.055 191 V CA 1.669 63.849 62.300 -0.201 0.000 1.049 191 V CB -0.976 30.751 31.823 -0.160 0.000 0.662 191 V HN 0.137 nan 8.190 nan 0.000 0.455 192 K N -0.043 120.251 120.400 -0.177 0.000 2.057 192 K HA -0.036 4.282 4.320 -0.004 0.000 0.206 192 K C 2.130 178.661 176.600 -0.115 0.000 1.050 192 K CA 1.208 57.419 56.287 -0.127 0.000 0.935 192 K CB -0.484 31.948 32.500 -0.114 0.000 0.715 192 K HN 0.386 nan 8.250 nan 0.000 0.439 193 L N 0.193 121.332 121.223 -0.140 0.000 1.994 193 L HA -0.121 4.217 4.340 -0.004 0.000 0.208 193 L C 2.609 179.421 176.870 -0.097 0.000 1.071 193 L CA 1.574 56.353 54.840 -0.102 0.000 0.745 193 L CB -1.090 40.906 42.059 -0.105 0.000 0.892 193 L HN 0.279 nan 8.230 nan 0.000 0.431 194 G N -0.243 108.484 108.800 -0.121 0.000 2.469 194 G HA2 -0.310 3.648 3.960 -0.004 0.000 0.219 194 G HA3 -0.310 3.648 3.960 -0.004 0.000 0.219 194 G C 1.755 176.596 174.900 -0.098 0.000 1.150 194 G CA 0.716 45.752 45.100 -0.108 0.000 0.763 194 G HN 0.098 nan 8.290 nan 0.000 0.561 195 K N 0.595 120.936 120.400 -0.098 0.000 2.057 195 K HA -0.039 4.279 4.320 -0.004 0.000 0.206 195 K C 2.448 179.002 176.600 -0.077 0.000 1.050 195 K CA 0.909 57.145 56.287 -0.087 0.000 0.935 195 K CB -0.301 32.150 32.500 -0.083 0.000 0.715 195 K HN 0.125 nan 8.250 nan 0.000 0.439 196 K N 1.174 121.532 120.400 -0.070 0.000 2.063 196 K HA -0.077 4.241 4.320 -0.004 0.000 0.208 196 K C 2.191 178.753 176.600 -0.063 0.000 1.048 196 K CA 1.126 57.378 56.287 -0.058 0.000 0.928 196 K CB -0.317 32.154 32.500 -0.048 0.000 0.713 196 K HN 0.207 nan 8.250 nan 0.000 0.442 197 I N 0.470 120.998 120.570 -0.071 0.000 2.286 197 I HA -0.220 3.948 4.170 -0.004 0.000 0.245 197 I C 2.422 178.472 176.117 -0.111 0.000 1.104 197 I CA 0.997 62.248 61.300 -0.081 0.000 1.397 197 I CB -0.420 37.534 38.000 -0.078 0.000 1.072 197 I HN 0.054 nan 8.210 nan 0.000 0.417 198 A N 1.106 123.858 122.820 -0.113 0.000 1.948 198 A HA -0.257 4.061 4.320 -0.004 0.000 0.220 198 A C 2.319 179.830 177.584 -0.122 0.000 1.177 198 A CA 1.819 53.776 52.037 -0.132 0.000 0.636 198 A CB -0.502 18.437 19.000 -0.103 0.000 0.815 198 A HN 0.348 nan 8.150 nan 0.000 0.449 199 K N -0.609 119.736 120.400 -0.092 0.000 2.026 199 K HA -0.058 4.259 4.320 -0.004 0.000 0.208 199 K C 1.836 178.391 176.600 -0.075 0.000 1.048 199 K CA 1.561 57.803 56.287 -0.074 0.000 0.929 199 K CB -0.377 32.088 32.500 -0.058 0.000 0.713 199 K HN 0.542 nan 8.250 nan 0.000 0.439 200 I N 1.265 121.789 120.570 -0.076 0.000 2.208 200 I HA -0.283 3.885 4.170 -0.004 0.000 0.245 200 I C 1.996 178.061 176.117 -0.086 0.000 1.097 200 I CA 1.273 62.534 61.300 -0.065 0.000 1.363 200 I CB -0.185 37.781 38.000 -0.057 0.000 1.051 200 I HN 0.141 nan 8.210 nan 0.000 0.413 201 L N 0.129 121.256 121.223 -0.160 0.000 2.552 201 L HA -0.028 4.310 4.340 -0.004 0.000 0.227 201 L C 0.661 177.403 176.870 -0.214 0.000 1.146 201 L CA 0.340 55.012 54.840 -0.280 0.000 0.858 201 L CB -0.387 41.316 42.059 -0.592 0.000 0.969 201 L HN 0.233 nan 8.230 nan 0.000 0.451 202 K N 0.015 120.335 120.400 -0.132 0.000 3.096 202 K HA -0.172 4.146 4.320 -0.004 0.000 0.266 202 K C -0.480 176.066 176.600 -0.090 0.000 1.043 202 K CA 0.315 56.553 56.287 -0.081 0.000 0.758 202 K CB -1.251 31.229 32.500 -0.034 0.000 1.260 202 K HN 0.184 nan 8.250 nan 0.000 0.481 203 V N -0.290 119.544 119.914 -0.134 0.000 3.040 203 V HA 0.672 4.790 4.120 -0.004 0.000 0.312 203 V C -2.034 174.016 176.094 -0.073 0.000 1.115 203 V CA -1.902 60.330 62.300 -0.113 0.000 0.998 203 V CB 2.138 33.837 31.823 -0.206 0.000 1.042 203 V HN 0.103 nan 8.190 nan 0.000 0.433 208 H N 3.433 122.399 119.070 -0.172 0.000 2.458 208 H HA 0.859 5.412 4.556 -0.004 0.000 0.330 208 H C -0.690 174.602 175.328 -0.060 0.000 1.111 208 H CA -0.729 55.288 56.048 -0.052 0.000 1.245 208 H CB 1.996 31.830 29.762 0.120 0.000 1.456 208 H HN 0.692 nan 8.280 nan 0.000 0.488 209 V N 2.885 122.608 119.914 -0.319 0.000 2.628 209 V HA 0.907 5.025 4.120 -0.004 0.000 0.306 209 V C 0.295 176.088 176.094 -0.502 0.000 1.045 209 V CA 0.154 62.206 62.300 -0.414 0.000 0.905 209 V CB 1.009 32.420 31.823 -0.685 0.000 0.997 209 V HN 1.085 nan 8.190 nan 0.000 0.436 210 G N 2.573 111.172 108.800 -0.336 0.000 2.793 210 G HA2 0.523 4.481 3.960 -0.004 0.000 0.248 210 G HA3 0.523 4.481 3.960 -0.004 0.000 0.248 210 G C -0.985 173.827 174.900 -0.147 0.000 1.198 210 G CA -0.812 44.118 45.100 -0.284 0.000 0.865 210 G HN 0.773 nan 8.290 nan 0.000 0.534 211 E N 2.351 122.437 120.200 -0.190 0.000 3.250 211 E HA 0.030 4.378 4.350 -0.004 0.000 0.244 211 E C -1.398 175.181 176.600 -0.034 0.000 0.931 211 E CA -0.034 56.262 56.400 -0.174 0.000 0.954 211 E CB 0.543 29.876 29.700 -0.612 0.000 0.894 211 E HN 0.214 nan 8.360 nan 0.000 0.560 212 P HA -0.245 nan 4.420 nan 0.000 0.223 212 P C -1.481 175.879 177.300 0.100 0.000 1.153 212 P CA 1.374 64.521 63.100 0.078 0.000 0.853 212 P CB -0.747 31.000 31.700 0.079 0.000 0.777 213 P HA -0.104 nan 4.420 nan 0.000 0.222 213 P C 0.273 177.637 177.300 0.107 0.000 1.139 213 P CA 2.001 65.195 63.100 0.157 0.000 0.790 213 P CB -0.421 31.440 31.700 0.269 0.000 0.757 214 A N -0.479 122.387 122.820 0.077 0.000 2.702 214 A HA 0.316 4.634 4.320 -0.004 0.000 0.305 214 A C -0.610 176.996 177.584 0.035 0.000 1.213 214 A CA -0.559 51.502 52.037 0.041 0.000 0.745 214 A CB 0.203 19.218 19.000 0.024 0.000 1.161 214 A HN -0.177 nan 8.150 nan 0.000 0.445 215 L N 2.649 123.901 121.223 0.047 0.000 2.628 215 L HA -0.073 4.265 4.340 -0.004 0.000 0.274 215 L C 1.581 178.515 176.870 0.107 0.000 1.209 215 L CA 0.673 55.556 54.840 0.073 0.000 0.930 215 L CB -0.901 41.194 42.059 0.061 0.000 1.183 215 L HN 0.836 nan 8.230 nan 0.000 0.492 216 Y N 3.285 123.576 120.300 -0.016 0.000 2.102 216 Y HA -0.300 4.248 4.550 -0.004 0.000 0.280 216 Y C 1.918 177.803 175.900 -0.026 0.000 1.178 216 Y CA 2.190 60.276 58.100 -0.025 0.000 1.146 216 Y CB 0.031 38.478 38.460 -0.021 0.000 0.968 216 Y HN 0.702 nan 8.280 nan 0.000 0.504 217 D N -0.304 120.216 120.400 0.201 0.000 2.228 217 D HA -0.186 4.452 4.640 -0.004 0.000 0.203 217 D C 1.838 178.179 176.300 0.069 0.000 0.988 217 D CA 1.807 55.860 54.000 0.089 0.000 0.864 217 D CB -0.364 40.458 40.800 0.036 0.000 0.928 217 D HN 0.591 nan 8.370 nan 0.000 0.469 218 E N 0.002 120.240 120.200 0.062 0.000 2.190 218 E HA -0.008 4.340 4.350 -0.004 0.000 0.191 218 E C 2.172 178.776 176.600 0.006 0.000 0.978 218 E CA 0.101 56.515 56.400 0.023 0.000 0.839 218 E CB 0.270 29.976 29.700 0.010 0.000 0.787 218 E HN 0.080 nan 8.360 nan 0.000 0.473 219 V N 1.815 121.737 119.914 0.013 0.000 2.261 219 V HA -0.266 3.852 4.120 -0.004 0.000 0.246 219 V C 2.354 178.437 176.094 -0.019 0.000 1.047 219 V CA 1.548 63.829 62.300 -0.031 0.000 1.015 219 V CB -0.475 31.300 31.823 -0.081 0.000 0.642 219 V HN 0.247 nan 8.190 nan 0.000 0.446 220 L N -0.283 120.961 121.223 0.034 0.000 2.081 220 L HA -0.275 4.063 4.340 -0.004 0.000 0.212 220 L C 2.520 179.387 176.870 -0.005 0.000 1.080 220 L CA 1.888 56.744 54.840 0.027 0.000 0.754 220 L CB -0.654 41.449 42.059 0.073 0.000 0.893 220 L HN 0.404 nan 8.230 nan 0.000 0.433 221 E N -0.339 119.860 120.200 -0.002 0.000 2.204 221 E HA -0.174 4.174 4.350 -0.004 0.000 0.194 221 E C 2.130 178.714 176.600 -0.027 0.000 0.989 221 E CA 0.763 57.155 56.400 -0.013 0.000 0.824 221 E CB 0.154 29.849 29.700 -0.008 0.000 0.756 221 E HN 0.415 nan 8.360 nan 0.000 0.477 222 I N 0.471 121.020 120.570 -0.035 0.000 2.400 222 I HA -0.052 4.115 4.170 -0.004 0.000 0.248 222 I C 1.040 177.124 176.117 -0.055 0.000 1.109 222 I CA 0.328 61.599 61.300 -0.048 0.000 1.425 222 I CB -0.820 37.143 38.000 -0.062 0.000 1.094 222 I HN 0.078 nan 8.210 nan 0.000 0.425 223 L N 0.746 121.933 121.223 -0.059 0.000 2.483 223 L HA 0.271 4.609 4.340 -0.004 0.000 0.277 223 L C 0.832 177.664 176.870 -0.062 0.000 1.248 223 L CA 0.805 55.604 54.840 -0.068 0.000 0.825 223 L CB -0.138 41.875 42.059 -0.076 0.000 1.096 223 L HN 0.209 nan 8.230 nan 0.000 0.512 224 G N 0.424 109.182 108.800 -0.069 0.000 3.015 224 G HA2 0.675 4.633 3.960 -0.004 0.000 0.281 224 G HA3 0.675 4.633 3.960 -0.004 0.000 0.281 224 G C -2.913 171.938 174.900 -0.081 0.000 1.386 224 G CA -0.960 44.100 45.100 -0.066 0.000 0.959 224 G HN 0.459 nan 8.290 nan 0.000 0.522 225 P HA 0.257 nan 4.420 nan 0.000 0.271 225 P C 0.837 178.075 177.300 -0.103 0.000 1.216 225 P CA 1.390 64.430 63.100 -0.100 0.000 0.771 225 P CB 1.404 33.054 31.700 -0.084 0.000 0.864 226 G N 2.493 111.208 108.800 -0.141 0.000 2.345 226 G HA2 -0.175 3.783 3.960 -0.004 0.000 0.218 226 G HA3 -0.175 3.783 3.960 -0.004 0.000 0.218 226 G C 0.037 174.875 174.900 -0.103 0.000 1.058 226 G CA -0.205 44.825 45.100 -0.118 0.000 0.632 226 G HN 0.524 nan 8.290 nan 0.000 0.508 227 D N 0.853 121.193 120.400 -0.100 0.000 2.400 227 D HA 0.452 5.089 4.640 -0.004 0.000 0.238 227 D C 0.624 176.853 176.300 -0.120 0.000 1.157 227 D CA 0.573 54.517 54.000 -0.093 0.000 0.889 227 D CB 1.706 42.448 40.800 -0.098 0.000 1.199 227 D HN 0.344 nan 8.370 nan 0.000 0.436 228 V N 1.110 120.951 119.914 -0.121 0.000 2.864 228 V HA 0.463 4.581 4.120 -0.004 0.000 0.314 228 V C 0.105 176.092 176.094 -0.178 0.000 1.073 228 V CA -0.864 61.354 62.300 -0.136 0.000 0.956 228 V CB 2.351 34.114 31.823 -0.100 0.000 1.023 228 V HN 0.222 nan 8.190 nan 0.000 0.435 229 V N 2.187 121.999 119.914 -0.170 0.000 2.443 229 V HA 0.474 4.592 4.120 -0.004 0.000 0.293 229 V C 0.069 176.032 176.094 -0.219 0.000 1.021 229 V CA -0.245 61.932 62.300 -0.204 0.000 0.848 229 V CB 2.112 33.829 31.823 -0.176 0.000 0.998 229 V HN 1.055 nan 8.190 nan 0.000 0.424 230 T N 3.219 117.604 114.554 -0.282 0.000 2.927 230 T HA 0.477 4.825 4.350 -0.004 0.000 0.281 230 T C 0.325 174.800 174.700 -0.374 0.000 0.998 230 T CA -0.302 61.584 62.100 -0.356 0.000 1.019 230 T CB 0.509 69.105 68.868 -0.454 0.000 1.061 230 T HN 0.828 nan 8.240 nan 0.000 0.518 231 H N -1.922 117.101 119.070 -0.078 0.000 2.936 231 H HA -0.182 4.372 4.556 -0.004 0.000 0.276 231 H C 1.650 176.956 175.328 -0.037 0.000 1.216 231 H CA 0.408 56.410 56.048 -0.077 0.000 1.132 231 H CB -2.422 27.245 29.762 -0.158 0.000 1.303 231 H HN 0.912 nan 8.280 nan 0.000 0.370 232 C N -1.387 117.916 119.300 0.004 0.000 2.422 232 C HA 0.025 4.483 4.460 -0.004 0.000 0.286 232 C C 1.845 177.020 174.990 0.308 0.000 1.412 232 C CA 0.395 59.452 59.018 0.064 0.000 1.786 232 C CB -1.408 26.201 27.740 -0.219 0.000 1.835 232 C HN 0.484 nan 8.230 nan 0.000 0.533 233 F N 2.889 122.918 119.950 0.132 0.000 2.881 233 F HA 0.270 4.795 4.527 -0.004 0.000 0.343 233 F C 0.860 176.627 175.800 -0.055 0.000 1.233 233 F CA -0.972 57.057 58.000 0.048 0.000 1.262 233 F CB -0.198 38.840 39.000 0.063 0.000 0.980 233 F HN 0.362 nan 8.300 nan 0.000 0.506 234 N N 0.355 119.159 118.700 0.173 0.000 2.444 234 N HA 0.104 4.841 4.740 -0.004 0.000 0.255 234 N C 0.617 176.114 175.510 -0.021 0.000 1.255 234 N CA 0.104 53.170 53.050 0.027 0.000 0.933 234 N CB 1.735 40.230 38.487 0.015 0.000 1.143 234 N HN 0.233 nan 8.380 nan 0.000 0.453 235 G N 0.311 109.065 108.800 -0.076 0.000 4.044 235 G HA2 0.082 4.040 3.960 -0.004 0.000 0.297 235 G HA3 0.082 4.040 3.960 -0.004 0.000 0.297 235 G C -0.162 174.712 174.900 -0.044 0.000 1.101 235 G CA -0.399 44.658 45.100 -0.071 0.000 0.884 235 G HN 0.382 nan 8.290 nan 0.000 0.538 236 K N 0.858 121.240 120.400 -0.031 0.000 2.156 236 K HA 0.411 4.729 4.320 -0.004 0.000 0.271 236 K C 0.080 176.678 176.600 -0.004 0.000 0.995 236 K CA -0.461 55.812 56.287 -0.023 0.000 0.890 236 K CB 1.821 34.297 32.500 -0.040 0.000 1.073 236 K HN 0.022 nan 8.250 nan 0.000 0.454 237 S N 0.647 116.347 115.700 0.001 0.000 2.537 237 S HA 0.281 4.749 4.470 -0.004 0.000 0.286 237 S C 1.315 175.928 174.600 0.022 0.000 1.299 237 S CA 0.925 59.132 58.200 0.010 0.000 1.067 237 S CB 0.274 63.481 63.200 0.012 0.000 0.864 237 S HN 0.858 nan 8.310 nan 0.000 0.494 238 G N 2.003 110.820 108.800 0.028 0.000 2.284 238 G HA2 -0.278 3.680 3.960 -0.004 0.000 0.216 238 G HA3 -0.278 3.680 3.960 -0.004 0.000 0.216 238 G C 0.632 175.569 174.900 0.061 0.000 1.009 238 G CA 0.426 45.551 45.100 0.042 0.000 0.625 238 G HN 1.268 nan 8.290 nan 0.000 0.501 239 S N -0.847 114.893 115.700 0.068 0.000 2.787 239 S HA 0.628 5.096 4.470 -0.004 0.000 0.255 239 S C 0.489 175.195 174.600 0.177 0.000 1.051 239 S CA 1.141 59.432 58.200 0.153 0.000 1.124 239 S CB 0.743 64.007 63.200 0.106 0.000 1.104 239 S HN 1.226 nan 8.310 nan 0.000 0.623 240 S N 2.065 117.807 115.700 0.070 0.000 2.592 240 S HA 0.606 5.073 4.470 -0.004 0.000 0.271 240 S C 0.429 175.015 174.600 -0.023 0.000 1.326 240 S CA -0.838 57.388 58.200 0.043 0.000 1.024 240 S CB -0.030 63.177 63.200 0.012 0.000 0.921 240 S HN 0.532 nan 8.310 nan 0.000 0.527 244 D N 1.352 121.748 120.400 -0.007 0.000 2.440 244 D HA 0.107 4.745 4.640 -0.004 0.000 0.252 244 D C 0.442 176.753 176.300 0.017 0.000 1.180 244 D CA -0.183 53.815 54.000 -0.004 0.000 0.894 244 D CB 1.433 42.225 40.800 -0.013 0.000 1.111 244 D HN 0.029 nan 8.370 nan 0.000 0.544 245 E N 2.014 122.218 120.200 0.007 0.000 2.265 245 E HA -0.137 4.210 4.350 -0.004 0.000 0.196 245 E C 0.576 177.208 176.600 0.052 0.000 0.996 245 E CA 0.990 57.403 56.400 0.021 0.000 0.832 245 E CB 0.320 30.009 29.700 -0.019 0.000 0.756 245 E HN 0.600 nan 8.360 nan 0.000 0.491 246 D N 0.097 120.513 120.400 0.027 0.000 2.194 246 D HA -0.086 4.551 4.640 -0.004 0.000 0.204 246 D C 1.877 178.184 176.300 0.011 0.000 0.964 246 D CA 0.241 54.253 54.000 0.020 0.000 0.846 246 D CB 0.025 40.829 40.800 0.006 0.000 0.962 246 D HN 0.046 nan 8.370 nan 0.000 0.490 247 L N -0.251 120.967 121.223 -0.008 0.000 2.023 247 L HA 0.025 4.363 4.340 -0.004 0.000 0.205 247 L C 1.820 178.639 176.870 -0.084 0.000 1.073 247 L CA 1.390 56.182 54.840 -0.079 0.000 0.745 247 L CB -0.753 41.218 42.059 -0.147 0.000 0.900 247 L HN 0.031 nan 8.230 nan 0.000 0.435 248 F N 0.940 120.813 119.950 -0.128 0.000 2.087 248 F HA -0.334 4.190 4.527 -0.004 0.000 0.299 248 F C 2.313 178.076 175.800 -0.061 0.000 1.100 248 F CA 2.237 60.178 58.000 -0.099 0.000 1.226 248 F CB -0.388 38.566 39.000 -0.077 0.000 0.983 248 F HN 0.294 nan 8.300 nan 0.000 0.479 249 N N 0.645 119.466 118.700 0.201 0.000 2.104 249 N HA -0.208 4.529 4.740 -0.004 0.000 0.190 249 N C 1.881 177.388 175.510 -0.006 0.000 1.024 249 N CA 1.612 54.736 53.050 0.124 0.000 0.853 249 N CB -0.851 37.700 38.487 0.106 0.000 1.008 249 N HN 0.365 nan 8.380 nan 0.000 0.424 250 L N 1.007 122.208 121.223 -0.037 0.000 2.141 250 L HA 0.025 4.363 4.340 -0.004 0.000 0.209 250 L C 2.079 178.894 176.870 -0.091 0.000 1.094 250 L CA 1.221 56.029 54.840 -0.052 0.000 0.763 250 L CB -0.576 41.457 42.059 -0.044 0.000 0.908 250 L HN 0.106 nan 8.230 nan 0.000 0.437 251 A N 0.133 122.847 122.820 -0.177 0.000 1.898 251 A HA -0.215 4.103 4.320 -0.004 0.000 0.216 251 A C 2.188 179.662 177.584 -0.183 0.000 1.181 251 A CA 1.552 53.465 52.037 -0.205 0.000 0.620 251 A CB -0.655 18.127 19.000 -0.363 0.000 0.819 251 A HN 0.721 nan 8.150 nan 0.000 0.442 252 E N -0.930 119.136 120.200 -0.223 0.000 2.158 252 E HA -0.148 4.200 4.350 -0.004 0.000 0.191 252 E C 2.166 178.732 176.600 -0.056 0.000 0.982 252 E CA 0.589 56.914 56.400 -0.125 0.000 0.823 252 E CB -0.358 29.294 29.700 -0.079 0.000 0.766 252 E HN 0.433 nan 8.360 nan 0.000 0.468 253 R N 1.088 121.560 120.500 -0.046 0.000 2.073 253 R HA -0.046 4.292 4.340 -0.004 0.000 0.234 253 R C 0.794 177.072 176.300 -0.036 0.000 1.134 253 R CA 1.092 57.177 56.100 -0.026 0.000 0.952 253 R CB -0.622 29.667 30.300 -0.019 0.000 0.850 253 R HN 0.253 nan 8.270 nan 0.000 0.433 258 G N 0.998 109.733 108.800 -0.109 0.000 2.352 258 G HA2 -0.187 3.771 3.960 -0.004 0.000 0.204 258 G HA3 -0.187 3.771 3.960 -0.004 0.000 0.204 258 G C 0.134 174.922 174.900 -0.188 0.000 1.004 258 G CA -0.213 44.805 45.100 -0.137 0.000 0.648 258 G HN 0.336 nan 8.290 nan 0.000 0.491 259 I N 3.329 123.801 120.570 -0.163 0.000 2.352 259 I HA 0.360 4.528 4.170 -0.004 0.000 0.290 259 I C 0.341 176.322 176.117 -0.228 0.000 1.036 259 I CA -0.849 60.349 61.300 -0.170 0.000 1.336 259 I CB 0.844 38.779 38.000 -0.109 0.000 1.407 259 I HN 0.001 nan 8.210 nan 0.000 0.497 260 R N 7.471 127.791 120.500 -0.300 0.000 2.298 260 R HA 0.442 4.780 4.340 -0.004 0.000 0.310 260 R C -0.698 175.522 176.300 -0.134 0.000 1.068 260 R CA -0.518 55.374 56.100 -0.347 0.000 0.957 260 R CB 0.485 30.482 30.300 -0.505 0.000 1.003 260 R HN 0.569 nan 8.270 nan 0.000 0.454 261 L N 2.677 123.862 121.223 -0.064 0.000 2.264 261 L HA 0.284 4.622 4.340 -0.004 0.000 0.289 261 L C 0.055 176.865 176.870 -0.099 0.000 1.044 261 L CA -0.645 54.131 54.840 -0.106 0.000 0.807 261 L CB 1.157 43.122 42.059 -0.157 0.000 1.192 261 L HN 0.518 nan 8.230 nan 0.000 0.425 262 D N 4.226 124.544 120.400 -0.136 0.000 2.502 262 D HA 0.367 5.005 4.640 -0.004 0.000 0.249 262 D C -0.151 176.037 176.300 -0.186 0.000 1.092 262 D CA -0.609 53.315 54.000 -0.126 0.000 0.839 262 D CB 1.399 42.162 40.800 -0.062 0.000 1.264 262 D HN 0.429 nan 8.370 nan 0.000 0.511 263 I N 1.129 121.581 120.570 -0.196 0.000 2.517 263 I HA 0.472 4.639 4.170 -0.004 0.000 0.285 263 I C 0.642 176.692 176.117 -0.112 0.000 1.106 263 I CA -0.494 60.726 61.300 -0.133 0.000 1.402 263 I CB 1.036 38.972 38.000 -0.106 0.000 1.399 263 I HN 0.503 nan 8.210 nan 0.000 0.535 264 G N 4.912 113.678 108.800 -0.056 0.000 4.420 264 G HA2 0.097 4.054 3.960 -0.004 0.000 0.299 264 G HA3 0.097 4.054 3.960 -0.004 0.000 0.299 264 G C 0.078 175.003 174.900 0.042 0.000 1.343 264 G CA -0.495 44.528 45.100 -0.128 0.000 1.272 264 G HN 0.910 nan 8.290 nan 0.000 0.610 265 H N 0.500 119.491 119.070 -0.131 0.000 3.187 265 H HA 0.303 4.857 4.556 -0.003 0.000 0.286 265 H C 1.138 176.371 175.328 -0.158 0.000 0.944 265 H CA 1.185 57.148 56.048 -0.143 0.000 1.429 265 H CB 0.610 30.140 29.762 -0.386 0.000 1.483 265 H HN 0.319 nan 8.280 nan 0.000 0.555 266 G N 2.379 111.188 108.800 0.014 0.000 3.259 266 G HA2 0.272 4.229 3.960 -0.004 0.000 0.193 266 G HA3 0.272 4.229 3.960 -0.004 0.000 0.193 266 G C 0.912 175.805 174.900 -0.012 0.000 1.457 266 G CA -0.005 45.103 45.100 0.014 0.000 0.771 266 G HN 0.632 nan 8.290 nan 0.000 0.765 267 G N -0.769 108.043 108.800 0.020 0.000 3.192 267 G HA2 0.471 4.429 3.960 -0.004 0.000 0.239 267 G HA3 0.471 4.429 3.960 -0.004 0.000 0.239 267 G C 0.588 175.480 174.900 -0.013 0.000 1.084 267 G CA 1.464 46.584 45.100 0.033 0.000 0.784 267 G HN 1.352 nan 8.290 nan 0.000 0.540 268 A N -0.366 122.409 122.820 -0.075 0.000 2.699 268 A HA 0.494 4.811 4.320 -0.004 0.000 0.242 268 A C 1.154 178.639 177.584 -0.164 0.000 1.142 268 A CA 0.545 52.519 52.037 -0.105 0.000 1.008 268 A CB 0.126 19.078 19.000 -0.080 0.000 1.232 268 A HN 0.065 nan 8.150 nan 0.000 0.574 269 S N -0.553 115.039 115.700 -0.181 0.000 2.578 269 S HA 0.439 4.907 4.470 -0.004 0.000 0.231 269 S C -0.502 174.094 174.600 -0.006 0.000 0.994 269 S CA -0.156 57.972 58.200 -0.121 0.000 0.956 269 S CB -0.132 63.012 63.200 -0.093 0.000 0.870 269 S HN 0.502 nan 8.310 nan 0.000 0.494 270 F N 1.664 121.406 119.950 -0.346 0.000 2.576 270 F HA 0.704 5.229 4.527 -0.003 0.000 0.313 270 F C -0.667 174.940 175.800 -0.321 0.000 1.078 270 F CA -0.728 57.066 58.000 -0.344 0.000 0.921 270 F CB 1.942 40.573 39.000 -0.615 0.000 1.232 270 F HN -0.135 nan 8.300 nan 0.000 0.459 271 S N 5.060 120.030 115.700 -1.218 0.000 2.720 271 S HA 0.371 4.839 4.470 -0.004 0.000 0.278 271 S C 0.381 174.379 174.600 -1.003 0.000 1.172 271 S CA -0.539 57.161 58.200 -0.835 0.000 1.019 271 S CB 0.291 63.258 63.200 -0.389 0.000 1.049 271 S HN 0.567 nan 8.310 nan 0.000 0.483 272 F N 3.639 123.275 119.950 -0.522 0.000 2.065 272 F HA -0.080 4.444 4.527 -0.004 0.000 0.298 272 F C 2.425 178.072 175.800 -0.256 0.000 1.112 272 F CA 1.658 59.503 58.000 -0.258 0.000 1.212 272 F CB -0.519 38.459 39.000 -0.036 0.000 0.975 272 F HN 0.522 nan 8.300 nan 0.000 0.476 273 K N 0.376 120.784 120.400 0.012 0.000 2.071 273 K HA -0.218 4.100 4.320 -0.004 0.000 0.217 273 K C 1.956 178.472 176.600 -0.140 0.000 1.054 273 K CA 1.891 58.146 56.287 -0.054 0.000 0.937 273 K CB -0.885 31.583 32.500 -0.053 0.000 0.719 273 K HN 0.123 nan 8.250 nan 0.000 0.454 274 V N 0.019 119.794 119.914 -0.232 0.000 2.358 274 V HA -0.213 3.905 4.120 -0.004 0.000 0.246 274 V C 2.198 178.023 176.094 -0.448 0.000 1.047 274 V CA 1.884 64.017 62.300 -0.278 0.000 1.035 274 V CB -0.812 30.862 31.823 -0.249 0.000 0.658 274 V HN 0.442 nan 8.190 nan 0.000 0.452 275 A N -0.084 122.421 122.820 -0.524 0.000 1.858 275 A HA -0.290 4.028 4.320 -0.004 0.000 0.216 275 A C 2.292 179.723 177.584 -0.255 0.000 1.190 275 A CA 2.064 53.769 52.037 -0.553 0.000 0.617 275 A CB -0.653 18.306 19.000 -0.068 0.000 0.827 275 A HN 0.597 nan 8.150 nan 0.000 0.443 276 E N -0.242 119.902 120.200 -0.093 0.000 2.130 276 E HA -0.196 4.152 4.350 -0.004 0.000 0.196 276 E C 2.076 178.635 176.600 -0.069 0.000 0.998 276 E CA 1.252 57.637 56.400 -0.024 0.000 0.806 276 E CB -0.253 29.454 29.700 0.011 0.000 0.738 276 E HN 0.556 nan 8.360 nan 0.000 0.459 277 A N 0.841 123.589 122.820 -0.121 0.000 1.897 277 A HA 0.007 4.325 4.320 -0.004 0.000 0.215 277 A C 2.332 179.853 177.584 -0.104 0.000 1.181 277 A CA 1.569 53.532 52.037 -0.125 0.000 0.620 277 A CB -0.572 18.340 19.000 -0.147 0.000 0.821 277 A HN 0.396 nan 8.150 nan 0.000 0.443 278 A N -0.552 122.197 122.820 -0.119 0.000 2.016 278 A HA 0.101 4.419 4.320 -0.004 0.000 0.217 278 A C 1.906 179.536 177.584 0.077 0.000 1.162 278 A CA 1.221 53.295 52.037 0.062 0.000 0.662 278 A CB -0.315 18.551 19.000 -0.224 0.000 0.812 278 A HN 0.392 nan 8.150 nan 0.000 0.450 279 I N -0.261 120.306 120.570 -0.005 0.000 2.406 279 I HA -0.108 4.059 4.170 -0.004 0.000 0.249 279 I C 2.850 179.006 176.117 0.064 0.000 1.122 279 I CA 1.202 62.545 61.300 0.072 0.000 1.431 279 I CB -1.490 36.559 38.000 0.081 0.000 1.087 279 I HN 0.339 nan 8.210 nan 0.000 0.424 280 A N 0.974 123.810 122.820 0.026 0.000 1.908 280 A HA -0.175 4.143 4.320 -0.004 0.000 0.218 280 A C 2.205 179.804 177.584 0.026 0.000 1.181 280 A CA 1.221 53.268 52.037 0.016 0.000 0.627 280 A CB -0.588 18.402 19.000 -0.018 0.000 0.818 280 A HN 0.324 nan 8.150 nan 0.000 0.445 281 R N -0.725 119.797 120.500 0.036 0.000 2.404 281 R HA 0.187 4.524 4.340 -0.004 0.000 0.236 281 R C 0.954 177.331 176.300 0.127 0.000 1.044 281 R CA 0.417 56.555 56.100 0.063 0.000 1.133 281 R CB -0.602 29.727 30.300 0.048 0.000 1.142 281 R HN 0.668 nan 8.270 nan 0.000 0.512 282 G N 1.497 110.362 108.800 0.108 0.000 2.305 282 G HA2 -0.266 3.692 3.960 -0.004 0.000 0.287 282 G HA3 -0.266 3.692 3.960 -0.004 0.000 0.287 282 G C -0.343 174.639 174.900 0.138 0.000 1.036 282 G CA 0.171 45.337 45.100 0.111 0.000 0.887 282 G HN 0.287 nan 8.290 nan 0.000 0.505 283 L N 1.010 122.341 121.223 0.180 0.000 2.417 283 L HA 0.674 5.012 4.340 -0.004 0.000 0.259 283 L C 0.134 177.166 176.870 0.270 0.000 1.023 283 L CA -1.094 53.859 54.840 0.189 0.000 0.901 283 L CB 0.739 42.897 42.059 0.166 0.000 1.227 283 L HN 0.200 nan 8.230 nan 0.000 0.454 284 L N 3.967 125.325 121.223 0.225 0.000 2.375 284 L HA 0.709 5.047 4.340 -0.004 0.000 0.268 284 L C -1.968 175.023 176.870 0.202 0.000 1.058 284 L CA -1.947 53.049 54.840 0.261 0.000 0.803 284 L CB 0.397 42.553 42.059 0.161 0.000 1.212 284 L HN 0.400 nan 8.230 nan 0.000 0.451 285 P HA -0.007 nan 4.420 nan 0.000 0.271 285 P C 0.203 177.509 177.300 0.011 0.000 1.216 285 P CA -0.232 62.821 63.100 -0.079 0.000 0.776 285 P CB 0.971 32.550 31.700 -0.202 0.000 0.881 286 F N 2.370 122.245 119.950 -0.125 0.000 2.146 286 F HA -0.079 4.446 4.527 -0.003 0.000 0.298 286 F C 0.804 176.540 175.800 -0.108 0.000 1.096 286 F CA 1.201 59.145 58.000 -0.094 0.000 1.275 286 F CB 0.003 38.951 39.000 -0.086 0.000 1.008 286 F HN 0.363 nan 8.300 nan 0.000 0.480 287 S N -0.442 115.175 115.700 -0.139 0.000 2.599 287 S HA 0.603 5.071 4.470 -0.004 0.000 0.287 287 S C -0.820 173.657 174.600 -0.206 0.000 1.105 287 S CA -0.796 57.253 58.200 -0.250 0.000 0.899 287 S CB 2.064 65.175 63.200 -0.148 0.000 1.100 287 S HN 0.069 nan 8.310 nan 0.000 0.482 288 I N 2.834 123.249 120.570 -0.257 0.000 2.428 288 I HA 0.333 4.501 4.170 -0.004 0.000 0.279 288 I C -0.005 175.955 176.117 -0.261 0.000 1.040 288 I CA -0.222 60.915 61.300 -0.273 0.000 1.171 288 I CB 1.203 38.993 38.000 -0.350 0.000 1.312 288 I HN 0.837 nan 8.210 nan 0.000 0.470 289 S N 2.787 118.368 115.700 -0.199 0.000 2.621 289 S HA 0.654 5.122 4.470 -0.004 0.000 0.302 289 S C -0.012 174.476 174.600 -0.187 0.000 1.093 289 S CA -0.642 57.467 58.200 -0.153 0.000 1.017 289 S CB 1.869 65.044 63.200 -0.042 0.000 1.077 289 S HN 0.550 nan 8.310 nan 0.000 0.517 290 T N -1.119 113.335 114.554 -0.167 0.000 2.874 290 T HA 0.312 4.660 4.350 -0.004 0.000 0.321 290 T C -0.507 174.101 174.700 -0.154 0.000 1.075 290 T CA -0.633 61.355 62.100 -0.187 0.000 0.966 290 T CB 0.497 69.251 68.868 -0.190 0.000 1.001 290 T HN 0.577 nan 8.240 nan 0.000 0.476 291 D N 3.936 124.197 120.400 -0.232 0.000 2.669 291 D HA 0.036 4.674 4.640 -0.004 0.000 0.229 291 D C 0.000 176.295 176.300 -0.009 0.000 1.092 291 D CA -0.161 53.694 54.000 -0.241 0.000 1.175 291 D CB -0.639 39.979 40.800 -0.304 0.000 1.133 291 D HN 0.611 nan 8.370 nan 0.000 0.471 292 L N 4.018 125.243 121.223 0.004 0.000 2.367 292 L HA 0.268 4.606 4.340 -0.004 0.000 0.275 292 L C 0.657 177.610 176.870 0.140 0.000 1.129 292 L CA 0.011 54.830 54.840 -0.035 0.000 0.839 292 L CB 0.519 42.562 42.059 -0.026 0.000 1.133 292 L HN 0.489 nan 8.230 nan 0.000 0.453 293 H N 0.816 119.969 119.070 0.139 0.000 2.902 293 H HA 0.152 4.705 4.556 -0.004 0.000 0.297 293 H C 0.595 175.963 175.328 0.066 0.000 1.406 293 H CA -0.392 55.730 56.048 0.124 0.000 1.134 293 H CB 0.796 30.611 29.762 0.089 0.000 1.833 293 H HN 0.498 nan 8.280 nan 0.000 0.527 294 G N 0.179 109.132 108.800 0.255 0.000 2.599 294 G HA2 -0.323 3.635 3.960 -0.004 0.000 0.219 294 G HA3 -0.323 3.635 3.960 -0.004 0.000 0.219 294 G C 0.861 175.942 174.900 0.302 0.000 1.193 294 G CA 1.456 46.664 45.100 0.179 0.000 0.778 294 G HN 0.810 nan 8.290 nan 0.000 0.589 295 H N 0.142 119.466 119.070 0.423 0.000 2.556 295 H HA 0.233 4.787 4.556 -0.004 0.000 0.268 295 H C 1.475 176.885 175.328 0.137 0.000 0.996 295 H CA 0.012 56.241 56.048 0.302 0.000 1.157 295 H CB 0.178 30.136 29.762 0.326 0.000 1.355 295 H HN 0.465 nan 8.280 nan 0.000 0.597 299 F N 4.374 124.487 119.950 0.272 0.000 2.414 299 F HA 0.495 5.020 4.527 -0.004 0.000 0.255 299 F C -1.099 174.698 175.800 -0.005 0.000 1.032 299 F CA 0.760 58.907 58.000 0.244 0.000 1.049 299 F CB -1.503 37.590 39.000 0.156 0.000 1.140 299 F HN -0.159 nan 8.300 nan 0.000 0.643 300 P HA -0.154 nan 4.420 nan 0.000 0.202 300 P C 0.762 177.562 177.300 -0.833 0.000 1.121 300 P CA 1.753 64.250 63.100 -1.004 0.000 0.939 300 P CB -0.500 30.940 31.700 -0.432 0.000 0.761 301 V N -0.989 118.611 119.914 -0.524 0.000 2.732 301 V HA 0.123 4.241 4.120 -0.004 0.000 0.297 301 V C 0.804 176.626 176.094 -0.453 0.000 1.060 301 V CA -0.306 61.618 62.300 -0.627 0.000 1.038 301 V CB 0.373 31.935 31.823 -0.434 0.000 1.003 301 V HN 0.202 nan 8.190 nan 0.000 0.481 302 W N 2.553 123.730 121.300 -0.205 0.000 3.127 302 W HA 0.318 4.976 4.660 -0.003 0.000 0.248 302 W C 0.213 176.601 176.519 -0.220 0.000 1.058 302 W CA 0.781 58.035 57.345 -0.152 0.000 1.783 302 W CB -0.266 29.259 29.460 0.108 0.000 1.030 302 W HN 0.888 nan 8.180 nan 0.000 0.653 303 D N -2.247 118.222 120.400 0.114 0.000 2.615 303 D HA 0.217 4.855 4.640 -0.004 0.000 0.267 303 D C 0.297 176.574 176.300 -0.039 0.000 1.236 303 D CA -0.669 53.359 54.000 0.046 0.000 0.839 303 D CB 1.075 41.971 40.800 0.160 0.000 1.380 303 D HN -0.205 nan 8.370 nan 0.000 0.433 304 L N 0.853 122.043 121.223 -0.056 0.000 2.083 304 L HA 0.060 4.398 4.340 -0.004 0.000 0.209 304 L C 2.132 178.842 176.870 -0.267 0.000 1.083 304 L CA 2.484 57.215 54.840 -0.182 0.000 0.752 304 L CB -1.064 40.897 42.059 -0.165 0.000 0.899 304 L HN 0.683 nan 8.230 nan 0.000 0.433 305 A N -1.288 121.470 122.820 -0.103 0.000 1.873 305 A HA -0.284 4.034 4.320 -0.004 0.000 0.218 305 A C 2.291 179.841 177.584 -0.057 0.000 1.193 305 A CA 2.704 54.688 52.037 -0.089 0.000 0.629 305 A CB -1.384 17.760 19.000 0.240 0.000 0.826 305 A HN 0.509 nan 8.150 nan 0.000 0.447 306 T N 0.083 114.659 114.554 0.038 0.000 2.720 306 T HA -0.053 4.295 4.350 -0.004 0.000 0.268 306 T C 1.221 175.849 174.700 -0.121 0.000 1.037 306 T CA 1.390 63.526 62.100 0.060 0.000 1.144 306 T CB -0.595 68.373 68.868 0.167 0.000 0.864 306 T HN 0.594 nan 8.240 nan 0.000 0.444 310 K N 1.648 122.118 120.400 0.117 0.000 2.057 310 K HA 0.168 4.485 4.320 -0.004 0.000 0.206 310 K C 1.464 178.225 176.600 0.268 0.000 1.050 310 K CA 1.022 57.444 56.287 0.225 0.000 0.935 310 K CB -0.112 32.358 32.500 -0.051 0.000 0.715 310 K HN 0.196 nan 8.250 nan 0.000 0.439 311 L N 0.720 122.009 121.223 0.110 0.000 2.240 311 L HA -0.083 4.255 4.340 -0.004 0.000 0.211 311 L C 2.269 179.249 176.870 0.185 0.000 1.106 311 L CA 0.843 55.782 54.840 0.165 0.000 0.793 311 L CB -0.605 41.483 42.059 0.048 0.000 0.927 311 L HN 0.216 nan 8.230 nan 0.000 0.446 312 L N -0.554 120.784 121.223 0.192 0.000 2.156 312 L HA -0.126 4.212 4.340 -0.004 0.000 0.208 312 L C 2.701 179.682 176.870 0.185 0.000 1.095 312 L CA 1.528 56.495 54.840 0.213 0.000 0.770 312 L CB -0.444 41.795 42.059 0.300 0.000 0.914 312 L HN 0.105 nan 8.230 nan 0.000 0.439 313 S N -0.954 114.868 115.700 0.204 0.000 2.419 313 S HA -0.089 4.379 4.470 -0.004 0.000 0.233 313 S C 1.479 176.175 174.600 0.159 0.000 1.016 313 S CA 1.187 59.489 58.200 0.170 0.000 0.974 313 S CB -0.454 62.865 63.200 0.198 0.000 0.786 313 S HN 0.406 nan 8.310 nan 0.000 0.492 314 V N -0.928 119.115 119.914 0.215 0.000 3.170 314 V HA 0.399 4.517 4.120 -0.004 0.000 0.354 314 V C 0.014 176.186 176.094 0.131 0.000 1.350 314 V CA -0.153 62.255 62.300 0.180 0.000 1.244 314 V CB -1.558 30.416 31.823 0.251 0.000 1.222 314 V HN 0.354 nan 8.190 nan 0.000 0.478 318 F N 1.966 121.963 119.950 0.079 0.000 2.043 318 F HA -0.254 4.270 4.527 -0.004 0.000 0.297 318 F C 1.966 177.808 175.800 0.070 0.000 1.118 318 F CA 2.018 60.078 58.000 0.100 0.000 1.202 318 F CB 0.225 39.263 39.000 0.063 0.000 0.965 318 F HN 0.362 nan 8.300 nan 0.000 0.482 319 E N 0.386 120.651 120.200 0.108 0.000 2.118 319 E HA -0.241 4.107 4.350 -0.004 0.000 0.195 319 E C 2.059 178.584 176.600 -0.126 0.000 0.992 319 E CA 1.219 57.593 56.400 -0.043 0.000 0.804 319 E CB -0.828 28.936 29.700 0.106 0.000 0.741 319 E HN 0.556 nan 8.360 nan 0.000 0.458 320 N N 0.590 119.257 118.700 -0.055 0.000 2.166 320 N HA -0.120 4.618 4.740 -0.004 0.000 0.186 320 N C 1.996 177.411 175.510 -0.158 0.000 1.019 320 N CA 0.968 53.975 53.050 -0.072 0.000 0.856 320 N CB 0.023 38.509 38.487 -0.003 0.000 0.993 320 N HN 0.016 nan 8.380 nan 0.000 0.426 321 V N 0.856 120.658 119.914 -0.187 0.000 2.358 321 V HA -0.143 3.975 4.120 -0.004 0.000 0.246 321 V C 2.453 178.262 176.094 -0.474 0.000 1.047 321 V CA 1.038 63.164 62.300 -0.289 0.000 1.035 321 V CB -0.397 31.303 31.823 -0.205 0.000 0.658 321 V HN 0.053 nan 8.190 nan 0.000 0.452 322 V N -0.068 119.529 119.914 -0.528 0.000 2.490 322 V HA -0.273 3.845 4.120 -0.004 0.000 0.250 322 V C 2.427 178.296 176.094 -0.375 0.000 1.061 322 V CA 2.243 64.227 62.300 -0.527 0.000 1.064 322 V CB -0.485 31.059 31.823 -0.465 0.000 0.670 322 V HN 0.658 nan 8.190 nan 0.000 0.461 323 E N 0.191 120.210 120.200 -0.301 0.000 2.152 323 E HA -0.129 4.219 4.350 -0.004 0.000 0.192 323 E C 2.091 178.493 176.600 -0.330 0.000 0.983 323 E CA 0.978 57.225 56.400 -0.255 0.000 0.818 323 E CB -0.149 29.438 29.700 -0.188 0.000 0.758 323 E HN 0.578 nan 8.360 nan 0.000 0.467 324 A N 0.264 122.869 122.820 -0.359 0.000 2.239 324 A HA 0.004 4.322 4.320 -0.004 0.000 0.209 324 A C 1.561 178.900 177.584 -0.408 0.000 1.171 324 A CA 0.580 52.377 52.037 -0.400 0.000 0.768 324 A CB 0.312 19.116 19.000 -0.326 0.000 0.790 324 A HN 0.187 nan 8.150 nan 0.000 0.478 325 V N -0.625 119.031 119.914 -0.430 0.000 3.346 325 V HA 0.080 4.198 4.120 -0.004 0.000 0.309 325 V C 1.394 177.318 176.094 -0.284 0.000 1.457 325 V CA 1.194 63.228 62.300 -0.445 0.000 1.069 325 V CB -0.037 31.322 31.823 -0.774 0.000 0.944 325 V HN 0.787 nan 8.190 nan 0.000 0.449 326 T N -2.751 111.659 114.554 -0.240 0.000 3.482 326 T HA 0.135 4.483 4.350 -0.004 0.000 0.195 326 T C 1.665 176.278 174.700 -0.144 0.000 0.940 326 T CA -0.098 61.916 62.100 -0.144 0.000 1.044 326 T CB 0.250 69.045 68.868 -0.122 0.000 1.209 326 T HN 0.118 nan 8.240 nan 0.000 0.318 327 R N 1.730 122.134 120.500 -0.160 0.000 2.075 327 R HA 0.118 4.456 4.340 -0.004 0.000 0.232 327 R C 2.280 178.482 176.300 -0.164 0.000 1.126 327 R CA 1.431 57.456 56.100 -0.124 0.000 0.963 327 R CB -0.536 29.707 30.300 -0.096 0.000 0.858 327 R HN 0.420 nan 8.270 nan 0.000 0.435 328 N N 0.907 119.397 118.700 -0.349 0.000 2.039 328 N HA -0.091 4.647 4.740 -0.004 0.000 0.193 328 N C -1.033 174.253 175.510 -0.372 0.000 1.044 328 N CA 1.345 53.968 53.050 -0.711 0.000 0.847 328 N CB -1.454 36.153 38.487 -1.466 0.000 1.030 328 N HN 0.174 nan 8.380 nan 0.000 0.422 329 P HA -0.065 nan 4.420 nan 0.000 0.215 329 P C 1.067 178.364 177.300 -0.006 0.000 1.153 329 P CA 1.548 64.602 63.100 -0.076 0.000 0.853 329 P CB -0.017 31.619 31.700 -0.105 0.000 0.788 330 A N 1.064 123.860 122.820 -0.042 0.000 1.940 330 A HA -0.180 4.138 4.320 -0.004 0.000 0.219 330 A C 2.500 180.095 177.584 0.019 0.000 1.176 330 A CA 2.452 54.479 52.037 -0.016 0.000 0.631 330 A CB -1.616 17.366 19.000 -0.030 0.000 0.814 330 A HN 0.414 nan 8.150 nan 0.000 0.446 331 S N -0.604 115.128 115.700 0.055 0.000 2.423 331 S HA -0.081 4.387 4.470 -0.004 0.000 0.231 331 S C 1.681 176.344 174.600 0.105 0.000 1.014 331 S CA 1.332 59.591 58.200 0.098 0.000 0.965 331 S CB -0.637 62.670 63.200 0.178 0.000 0.785 331 S HN 0.239 nan 8.310 nan 0.000 0.495 332 V N 2.888 122.885 119.914 0.140 0.000 2.407 332 V HA 0.039 4.157 4.120 -0.004 0.000 0.245 332 V C 2.220 178.332 176.094 0.031 0.000 1.041 332 V CA 1.641 64.011 62.300 0.117 0.000 1.040 332 V CB -0.704 31.235 31.823 0.194 0.000 0.671 332 V HN 0.796 nan 8.190 nan 0.000 0.455 333 I N -2.043 118.523 120.570 -0.007 0.000 3.749 333 I HA 0.259 4.427 4.170 -0.004 0.000 0.314 333 I C 0.912 177.002 176.117 -0.045 0.000 1.278 333 I CA -0.018 61.237 61.300 -0.075 0.000 1.158 333 I CB -0.656 37.283 38.000 -0.101 0.000 1.018 333 I HN 0.202 nan 8.210 nan 0.000 0.435 334 R N 0.880 121.371 120.500 -0.015 0.000 3.516 334 R HA -0.172 4.166 4.340 -0.004 0.000 0.271 334 R C -0.198 176.094 176.300 -0.014 0.000 1.098 334 R CA 0.530 56.624 56.100 -0.009 0.000 0.732 334 R CB -1.797 28.495 30.300 -0.014 0.000 1.152 334 R HN 0.492 nan 8.270 nan 0.000 0.455 335 L N 1.202 122.417 121.223 -0.013 0.000 2.268 335 L HA 0.271 4.609 4.340 -0.004 0.000 0.289 335 L C 0.397 177.263 176.870 -0.007 0.000 1.064 335 L CA -0.257 54.574 54.840 -0.015 0.000 0.824 335 L CB 0.913 42.960 42.059 -0.020 0.000 1.202 335 L HN 0.080 nan 8.230 nan 0.000 0.433 339 N N 1.203 119.979 118.700 0.127 0.000 2.708 339 N HA -0.230 4.507 4.740 -0.004 0.000 0.249 339 N C 0.803 176.404 175.510 0.153 0.000 1.097 339 N CA 0.557 53.680 53.050 0.122 0.000 0.710 339 N CB -0.566 37.966 38.487 0.075 0.000 1.032 339 N HN 0.406 nan 8.380 nan 0.000 0.551 340 R N 0.400 121.052 120.500 0.254 0.000 2.170 340 R HA -0.003 4.335 4.340 -0.004 0.000 0.242 340 R C 1.992 178.471 176.300 0.298 0.000 1.145 340 R CA 0.822 57.111 56.100 0.314 0.000 0.984 340 R CB -0.324 30.284 30.300 0.513 0.000 0.869 340 R HN 0.510 nan 8.270 nan 0.000 0.455 341 L N 0.495 121.811 121.223 0.153 0.000 2.591 341 L HA 0.035 4.373 4.340 -0.004 0.000 0.228 341 L C 0.034 176.917 176.870 0.022 0.000 1.133 341 L CA -0.239 54.602 54.840 0.003 0.000 0.880 341 L CB -0.153 41.712 42.059 -0.324 0.000 1.033 341 L HN -0.075 nan 8.230 nan 0.000 0.450 342 D N -0.061 120.368 120.400 0.048 0.000 2.362 342 D HA 0.054 4.692 4.640 -0.004 0.000 0.238 342 D C 0.109 176.431 176.300 0.036 0.000 1.212 342 D CA 0.081 54.100 54.000 0.032 0.000 0.902 342 D CB 1.109 41.931 40.800 0.037 0.000 1.180 342 D HN -0.298 nan 8.370 nan 0.000 0.445 343 V N 0.672 120.600 119.914 0.022 0.000 2.686 343 V HA 0.437 4.555 4.120 -0.004 0.000 0.295 343 V C 1.504 177.610 176.094 0.021 0.000 1.055 343 V CA 1.103 63.415 62.300 0.021 0.000 1.050 343 V CB 0.786 32.615 31.823 0.011 0.000 0.984 343 V HN 0.886 nan 8.190 nan 0.000 0.482 344 G N 3.253 112.065 108.800 0.020 0.000 2.234 344 G HA2 -0.187 3.771 3.960 -0.004 0.000 0.235 344 G HA3 -0.187 3.771 3.960 -0.004 0.000 0.235 344 G C 0.272 175.180 174.900 0.012 0.000 0.997 344 G CA -0.159 44.949 45.100 0.013 0.000 0.623 344 G HN 0.582 nan 8.290 nan 0.000 0.514 345 Q N 0.626 120.439 119.800 0.022 0.000 2.314 345 Q HA 0.321 4.659 4.340 -0.004 0.000 0.258 345 Q C 0.733 176.727 176.000 -0.011 0.000 0.954 345 Q CA -0.491 55.320 55.803 0.014 0.000 0.890 345 Q CB 1.173 29.934 28.738 0.039 0.000 1.210 345 Q HN 0.511 nan 8.270 nan 0.000 0.410 346 R N 1.162 121.639 120.500 -0.039 0.000 2.484 346 R HA 0.140 4.477 4.340 -0.004 0.000 0.293 346 R C -0.541 175.662 176.300 -0.162 0.000 1.023 346 R CA -0.031 56.025 56.100 -0.073 0.000 1.037 346 R CB 0.358 30.616 30.300 -0.070 0.000 0.951 346 R HN 0.647 nan 8.270 nan 0.000 0.418 347 A N 4.258 126.971 122.820 -0.177 0.000 2.524 347 A HA 0.069 4.387 4.320 -0.004 0.000 0.250 347 A C -0.427 176.819 177.584 -0.563 0.000 1.078 347 A CA 0.239 52.032 52.037 -0.408 0.000 0.761 347 A CB 0.255 19.191 19.000 -0.108 0.000 1.012 347 A HN 0.808 nan 8.150 nan 0.000 0.500 348 D N 2.211 121.966 120.400 -1.075 0.000 2.351 348 D HA 0.496 5.133 4.640 -0.004 0.000 0.235 348 D C -1.286 174.656 176.300 -0.597 0.000 1.331 348 D CA -0.089 53.560 54.000 -0.585 0.000 0.959 348 D CB 0.012 40.630 40.800 -0.304 0.000 1.432 348 D HN 0.268 nan 8.370 nan 0.000 0.544 349 F N -0.280 119.703 119.950 0.055 0.000 2.650 349 F HA 0.639 5.163 4.527 -0.004 0.000 0.320 349 F C 0.373 176.161 175.800 -0.020 0.000 1.091 349 F CA -0.989 57.046 58.000 0.058 0.000 0.962 349 F CB 2.026 41.113 39.000 0.145 0.000 1.363 349 F HN -0.174 nan 8.300 nan 0.000 0.482 350 T N 1.566 116.212 114.554 0.153 0.000 2.833 350 T HA 0.468 4.816 4.350 -0.004 0.000 0.297 350 T C -0.932 173.827 174.700 0.098 0.000 1.015 350 T CA -0.497 61.525 62.100 -0.130 0.000 0.963 350 T CB 1.191 69.547 68.868 -0.853 0.000 0.955 350 T HN 0.352 nan 8.240 nan 0.000 0.449 351 V N 6.417 126.415 119.914 0.140 0.000 2.368 351 V HA 0.572 4.689 4.120 -0.004 0.000 0.266 351 V C -0.294 175.952 176.094 0.254 0.000 1.045 351 V CA -0.456 61.964 62.300 0.201 0.000 0.899 351 V CB -0.685 31.284 31.823 0.242 0.000 1.006 351 V HN 0.807 nan 8.190 nan 0.000 0.470 352 F N 2.475 122.519 119.950 0.157 0.000 2.613 352 F HA 0.880 5.405 4.527 -0.003 0.000 0.314 352 F C -0.680 175.346 175.800 0.377 0.000 1.075 352 F CA -1.120 57.021 58.000 0.236 0.000 0.945 352 F CB 1.617 40.799 39.000 0.304 0.000 1.310 352 F HN 0.274 nan 8.300 nan 0.000 0.467 353 D N 1.185 121.860 120.400 0.458 0.000 2.392 353 D HA 0.531 5.169 4.640 -0.004 0.000 0.246 353 D C -1.493 175.106 176.300 0.499 0.000 1.013 353 D CA -0.287 53.909 54.000 0.327 0.000 0.993 353 D CB 2.326 43.236 40.800 0.184 0.000 1.219 353 D HN 0.642 nan 8.370 nan 0.000 0.538 354 L N 1.368 122.787 121.223 0.328 0.000 2.454 354 L HA 0.340 4.678 4.340 -0.004 0.000 0.258 354 L C -1.400 175.512 176.870 0.071 0.000 1.025 354 L CA -0.492 54.448 54.840 0.167 0.000 0.901 354 L CB 0.957 43.097 42.059 0.135 0.000 1.210 354 L HN 0.115 nan 8.230 nan 0.000 0.457 355 V N 1.928 121.885 119.914 0.072 0.000 2.863 355 V HA 0.443 4.561 4.120 -0.004 0.000 0.307 355 V C 0.017 176.128 176.094 0.027 0.000 1.061 355 V CA -0.821 61.507 62.300 0.047 0.000 1.024 355 V CB 1.571 33.434 31.823 0.065 0.000 1.049 355 V HN 0.525 nan 8.190 nan 0.000 0.471 356 D N 1.903 122.314 120.400 0.020 0.000 2.264 356 D HA 0.661 5.299 4.640 -0.004 0.000 0.250 356 D C 0.037 176.355 176.300 0.030 0.000 1.113 356 D CA 0.375 54.386 54.000 0.017 0.000 0.871 356 D CB 1.936 42.741 40.800 0.008 0.000 1.167 356 D HN 0.815 nan 8.370 nan 0.000 0.447 357 A N 1.721 124.563 122.820 0.037 0.000 2.524 357 A HA 0.533 4.851 4.320 -0.004 0.000 0.303 357 A C -1.299 176.313 177.584 0.046 0.000 1.195 357 A CA -0.541 51.523 52.037 0.045 0.000 0.651 357 A CB 1.893 20.931 19.000 0.063 0.000 1.323 357 A HN 0.401 nan 8.150 nan 0.000 0.479 358 D N -0.222 120.210 120.400 0.053 0.000 3.453 358 D HA 0.345 4.983 4.640 -0.004 0.000 0.312 358 D C -1.190 175.151 176.300 0.067 0.000 1.349 358 D CA -0.173 53.858 54.000 0.052 0.000 0.739 358 D CB -0.054 40.768 40.800 0.037 0.000 1.312 358 D HN 0.645 nan 8.370 nan 0.000 0.628 359 L N -1.006 120.273 121.223 0.094 0.000 2.322 359 L HA 0.817 5.155 4.340 -0.004 0.000 0.279 359 L C 0.153 177.118 176.870 0.159 0.000 1.036 359 L CA -0.750 54.164 54.840 0.124 0.000 0.807 359 L CB 1.046 43.190 42.059 0.141 0.000 1.226 359 L HN -0.251 nan 8.230 nan 0.000 0.433 360 E N 1.745 122.048 120.200 0.172 0.000 2.338 360 E HA 0.728 5.076 4.350 -0.004 0.000 0.272 360 E C -0.540 176.235 176.600 0.291 0.000 1.029 360 E CA 0.447 56.958 56.400 0.186 0.000 0.872 360 E CB 1.330 31.128 29.700 0.163 0.000 1.015 360 E HN 0.991 nan 8.360 nan 0.000 0.417 361 A N 2.493 125.451 122.820 0.230 0.000 2.587 361 A HA 0.756 5.073 4.320 -0.004 0.000 0.293 361 A C -0.723 176.972 177.584 0.186 0.000 1.087 361 A CA -0.599 51.534 52.037 0.160 0.000 0.692 361 A CB 2.192 21.266 19.000 0.124 0.000 1.291 361 A HN 0.486 nan 8.150 nan 0.000 0.407 362 T N -0.080 114.506 114.554 0.054 0.000 2.896 362 T HA 0.585 4.933 4.350 -0.004 0.000 0.297 362 T C -0.902 173.824 174.700 0.043 0.000 1.108 362 T CA -0.170 62.055 62.100 0.208 0.000 1.004 362 T CB 1.193 70.174 68.868 0.189 0.000 1.159 362 T HN 0.908 nan 8.240 nan 0.000 0.499 363 D N 0.814 121.278 120.400 0.107 0.000 2.469 363 D HA 0.234 4.872 4.640 -0.004 0.000 0.278 363 D C 1.202 177.417 176.300 -0.142 0.000 1.231 363 D CA -0.132 53.824 54.000 -0.072 0.000 1.075 363 D CB -0.143 40.501 40.800 -0.261 0.000 1.121 363 D HN 0.453 nan 8.370 nan 0.000 0.571 364 S N -1.936 113.605 115.700 -0.264 0.000 2.701 364 S HA 0.062 4.529 4.470 -0.004 0.000 0.220 364 S C 0.133 174.690 174.600 -0.072 0.000 0.954 364 S CA -0.314 57.779 58.200 -0.178 0.000 0.936 364 S CB -0.856 62.195 63.200 -0.249 0.000 0.777 364 S HN 0.418 nan 8.310 nan 0.000 0.518 365 N N 0.295 118.968 118.700 -0.045 0.000 2.241 365 N HA 0.380 5.117 4.740 -0.004 0.000 0.238 365 N C 1.130 176.675 175.510 0.059 0.000 1.244 365 N CA 0.463 53.511 53.050 -0.003 0.000 0.880 365 N CB 1.035 39.499 38.487 -0.038 0.000 1.179 365 N HN 0.396 nan 8.380 nan 0.000 0.513 366 G N 0.283 109.150 108.800 0.112 0.000 2.377 366 G HA2 -0.323 3.635 3.960 -0.004 0.000 0.250 366 G HA3 -0.323 3.635 3.960 -0.004 0.000 0.250 366 G C -0.313 174.686 174.900 0.165 0.000 1.039 366 G CA 0.294 45.495 45.100 0.169 0.000 0.625 366 G HN 0.368 nan 8.290 nan 0.000 0.526 367 D N 1.608 122.093 120.400 0.142 0.000 2.479 367 D HA 0.358 4.995 4.640 -0.004 0.000 0.257 367 D C 0.996 177.455 176.300 0.265 0.000 1.230 367 D CA 0.291 54.393 54.000 0.170 0.000 0.912 367 D CB 1.007 41.907 40.800 0.166 0.000 1.130 367 D HN 0.337 nan 8.370 nan 0.000 0.515 368 V N 1.800 121.814 119.914 0.167 0.000 3.083 368 V HA 0.503 4.621 4.120 -0.004 0.000 0.306 368 V C 0.698 176.754 176.094 -0.064 0.000 1.077 368 V CA -0.187 62.195 62.300 0.136 0.000 1.073 368 V CB 1.731 33.617 31.823 0.106 0.000 1.081 368 V HN 0.606 nan 8.190 nan 0.000 0.474 369 S N 1.490 117.086 115.700 -0.172 0.000 2.588 369 S HA 0.602 5.070 4.470 -0.004 0.000 0.269 369 S C -1.299 173.194 174.600 -0.178 0.000 1.157 369 S CA -0.940 57.009 58.200 -0.419 0.000 0.824 369 S CB 1.590 64.010 63.200 -1.299 0.000 1.126 369 S HN 0.665 nan 8.310 nan 0.000 0.464 370 R N 2.387 122.800 120.500 -0.144 0.000 2.310 370 R HA 0.491 4.829 4.340 -0.004 0.000 0.324 370 R C -0.966 175.324 176.300 -0.017 0.000 0.955 370 R CA -0.537 55.541 56.100 -0.037 0.000 0.830 370 R CB 0.982 31.270 30.300 -0.020 0.000 1.154 370 R HN 0.481 nan 8.270 nan 0.000 0.458 371 L N 4.059 125.307 121.223 0.042 0.000 2.278 371 L HA 0.250 4.588 4.340 -0.004 0.000 0.287 371 L C 1.007 177.915 176.870 0.064 0.000 1.072 371 L CA -0.141 54.743 54.840 0.073 0.000 0.819 371 L CB 0.889 43.028 42.059 0.132 0.000 1.176 371 L HN 0.547 nan 8.230 nan 0.000 0.435 372 K N 2.878 123.307 120.400 0.048 0.000 2.426 372 K HA 0.166 4.483 4.320 -0.004 0.000 0.193 372 K C 0.045 176.666 176.600 0.035 0.000 1.028 372 K CA 0.329 56.638 56.287 0.037 0.000 1.047 372 K CB 0.370 32.884 32.500 0.024 0.000 0.821 372 K HN 0.506 nan 8.250 nan 0.000 0.513 373 R N 0.607 121.132 120.500 0.043 0.000 2.604 373 R HA 0.488 4.826 4.340 -0.004 0.000 0.281 373 R C -1.316 175.007 176.300 0.038 0.000 1.020 373 R CA -0.519 55.591 56.100 0.017 0.000 0.899 373 R CB 1.846 32.134 30.300 -0.021 0.000 1.205 373 R HN -0.098 nan 8.270 nan 0.000 0.450 374 L N 2.935 124.180 121.223 0.037 0.000 2.410 374 L HA 0.525 4.863 4.340 -0.004 0.000 0.270 374 L C -0.888 176.065 176.870 0.140 0.000 0.983 374 L CA -0.773 54.139 54.840 0.120 0.000 0.822 374 L CB 1.636 43.792 42.059 0.162 0.000 1.285 374 L HN 0.443 nan 8.230 nan 0.000 0.409 375 F N 1.988 122.077 119.950 0.232 0.000 2.495 375 F HA 0.196 4.721 4.527 -0.004 0.000 0.365 375 F C 0.839 176.845 175.800 0.343 0.000 1.090 375 F CA 0.121 58.325 58.000 0.341 0.000 1.235 375 F CB 0.654 39.780 39.000 0.210 0.000 1.119 375 F HN 0.357 nan 8.300 nan 0.000 0.562 376 E N 4.834 125.374 120.200 0.567 0.000 2.437 376 E HA 0.269 4.617 4.350 -0.004 0.000 0.238 376 E C -2.530 174.285 176.600 0.360 0.000 0.969 376 E CA -2.308 54.323 56.400 0.385 0.000 0.759 376 E CB 1.240 31.090 29.700 0.251 0.000 1.283 376 E HN 0.207 nan 8.360 nan 0.000 0.416 377 P HA 0.005 nan 4.420 nan 0.000 0.262 377 P C 0.670 178.001 177.300 0.052 0.000 1.182 377 P CA 0.156 63.330 63.100 0.124 0.000 0.761 377 P CB 0.948 32.683 31.700 0.058 0.000 0.795 378 R N 2.314 122.822 120.500 0.012 0.000 2.144 378 R HA 0.245 4.583 4.340 -0.004 0.000 0.195 378 R C 0.028 176.051 176.300 -0.463 0.000 1.077 378 R CA 1.020 57.005 56.100 -0.192 0.000 1.120 378 R CB 0.045 30.337 30.300 -0.013 0.000 1.060 378 R HN 0.489 nan 8.270 nan 0.000 0.520 379 Y N -0.853 119.457 120.300 0.017 0.000 2.571 379 Y HA 0.662 5.210 4.550 -0.002 0.000 0.341 379 Y C -0.740 175.151 175.900 -0.016 0.000 1.076 379 Y CA -1.458 56.648 58.100 0.010 0.000 1.029 379 Y CB 1.919 40.395 38.460 0.027 0.000 1.308 379 Y HN 0.027 nan 8.280 nan 0.000 0.461 380 A N 1.534 124.447 122.820 0.154 0.000 2.319 380 A HA 0.770 5.088 4.320 -0.004 0.000 0.310 380 A C -1.593 176.055 177.584 0.107 0.000 1.152 380 A CA -0.711 51.366 52.037 0.068 0.000 0.783 380 A CB 0.601 19.609 19.000 0.013 0.000 1.184 380 A HN 0.496 nan 8.150 nan 0.000 0.474 381 V N 4.324 124.312 119.914 0.123 0.000 2.347 381 V HA 0.396 4.514 4.120 -0.004 0.000 0.280 381 V C -0.343 175.757 176.094 0.010 0.000 1.021 381 V CA -0.061 62.306 62.300 0.112 0.000 0.847 381 V CB 0.832 32.803 31.823 0.248 0.000 0.990 381 V HN 0.729 nan 8.190 nan 0.000 0.444 382 I N 4.784 125.350 120.570 -0.005 0.000 2.411 382 I HA 0.638 4.806 4.170 -0.004 0.000 0.284 382 I C 1.107 177.198 176.117 -0.043 0.000 1.012 382 I CA -0.026 61.246 61.300 -0.046 0.000 1.119 382 I CB 1.288 39.272 38.000 -0.026 0.000 1.261 382 I HN 0.831 nan 8.210 nan 0.000 0.448 383 G N 4.969 113.724 108.800 -0.076 0.000 2.611 383 G HA2 -0.362 3.596 3.960 -0.004 0.000 0.301 383 G HA3 -0.362 3.596 3.960 -0.004 0.000 0.301 383 G C 0.836 175.724 174.900 -0.020 0.000 1.233 383 G CA 0.454 45.523 45.100 -0.051 0.000 0.993 383 G HN 0.861 nan 8.290 nan 0.000 0.553 384 A N 0.361 123.176 122.820 -0.008 0.000 2.238 384 A HA 0.492 4.810 4.320 -0.004 0.000 0.208 384 A C 0.982 178.573 177.584 0.011 0.000 1.177 384 A CA 1.663 53.703 52.037 0.005 0.000 0.804 384 A CB -0.134 18.868 19.000 0.002 0.000 0.823 384 A HN 0.673 nan 8.150 nan 0.000 0.482 385 E N 0.458 120.664 120.200 0.011 0.000 2.133 385 E HA 0.585 4.933 4.350 -0.004 0.000 0.274 385 E C -0.879 175.745 176.600 0.039 0.000 0.930 385 E CA -0.560 55.853 56.400 0.021 0.000 0.770 385 E CB 1.199 30.908 29.700 0.015 0.000 1.104 385 E HN 0.220 nan 8.360 nan 0.000 0.403 386 A N 5.568 128.420 122.820 0.053 0.000 2.293 386 A HA 0.449 4.767 4.320 -0.004 0.000 0.312 386 A C -0.872 176.790 177.584 0.130 0.000 1.309 386 A CA -0.634 51.457 52.037 0.089 0.000 0.839 386 A CB 0.094 19.124 19.000 0.050 0.000 1.155 386 A HN 0.559 nan 8.150 nan 0.000 0.501 387 I N 2.144 122.792 120.570 0.130 0.000 2.385 387 I HA 0.480 4.648 4.170 -0.004 0.000 0.294 387 I C 0.960 177.157 176.117 0.133 0.000 0.988 387 I CA -0.020 61.346 61.300 0.110 0.000 1.265 387 I CB 1.700 39.736 38.000 0.061 0.000 1.388 387 I HN 0.659 nan 8.210 nan 0.000 0.480 388 A N 4.705 127.574 122.820 0.082 0.000 2.462 388 A HA 0.733 5.051 4.320 -0.004 0.000 0.243 388 A C 0.174 177.713 177.584 -0.075 0.000 1.076 388 A CA 0.112 52.112 52.037 -0.061 0.000 0.773 388 A CB 0.008 18.965 19.000 -0.072 0.000 1.010 388 A HN 0.915 nan 8.150 nan 0.000 0.493 389 A N 1.460 124.191 122.820 -0.149 0.000 2.435 389 A HA 0.970 5.287 4.320 -0.004 0.000 0.296 389 A C -0.018 177.526 177.584 -0.068 0.000 1.147 389 A CA 0.118 52.113 52.037 -0.070 0.000 0.775 389 A CB 1.287 20.260 19.000 -0.045 0.000 1.340 389 A HN 2.491 nan 8.150 nan 0.000 0.427 390 S N -0.596 115.104 115.700 0.001 0.000 2.627 390 S HA 0.606 5.073 4.470 -0.004 0.000 0.268 390 S C -0.844 173.808 174.600 0.086 0.000 1.130 390 S CA -0.840 57.377 58.200 0.028 0.000 0.819 390 S CB 0.825 64.022 63.200 -0.004 0.000 1.100 390 S HN 0.994 nan 8.310 nan 0.000 0.465 391 R N -0.013 120.546 120.500 0.099 0.000 2.582 391 R HA 0.449 4.787 4.340 -0.004 0.000 0.271 391 R C -0.148 176.219 176.300 0.111 0.000 1.078 391 R CA -0.509 55.676 56.100 0.142 0.000 1.127 391 R CB 0.234 30.622 30.300 0.146 0.000 1.038 391 R HN 0.705 nan 8.270 nan 0.000 0.500 392 Y N 0.000 120.316 120.300 0.027 0.000 2.660 392 Y HA 0.000 4.548 4.550 -0.004 0.000 0.201 392 Y CA 0.000 58.084 58.100 -0.026 0.000 1.940 392 Y CB 0.000 38.480 38.460 0.033 0.000 1.050 392 Y HN 0.000 nan 8.280 nan 0.000 0.758