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 2rft_1_A DATA FIRST_RESID 1 DATA SEQUENCE DRICTGITSS NSPHVVKTAT QGEVNVTGVI PLTTTPTKSH FANLKGTQTR DATA SEQUENCE GKLCPNCLNc TDLDVALGRP KcMGTIPSAK ASILHEVKPV TSGcFPIMHD DATA SEQUENCE RTKIRQLPNL LRGYENIRLS ARNVTNAETA PGGPYIVGTS GScPNVTNGN DATA SEQUENCE GFFATMAWAV PKNKTATNPL TVEVPYIcTK GEDQITVWGF HSDDETQMVK DATA SEQUENCE LYGDSKPQKF TSSANGVTTH YVSQIGGFPN QAEDEGLPQS GRIVVDYMVQ DATA SEQUENCE KPGKTGTIAY QRGVLLPQKV WcASGRSKVI KGSLPLIGEA DcLHEKYGGL DATA SEQUENCE NKSKPYYTGE HAKAIGNcPI WVKTPLKLAN GTKYRPPAKL LK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.298 176.300 -0.004 0.000 2.045 1 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 1 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 2 R N 2.780 123.278 120.500 -0.004 0.000 2.393 2 R HA 0.643 4.983 4.340 0.000 0.000 0.310 2 R C -0.234 176.063 176.300 -0.005 0.000 0.968 2 R CA -0.738 55.359 56.100 -0.005 0.000 0.867 2 R CB 1.719 32.016 30.300 -0.005 0.000 1.124 2 R HN 0.328 nan 8.270 nan 0.000 0.450 3 I N 3.295 123.862 120.570 -0.005 0.000 2.382 3 I HA 0.302 4.472 4.170 0.000 0.000 0.285 3 I C -0.292 175.821 176.117 -0.006 0.000 1.007 3 I CA -0.612 60.685 61.300 -0.005 0.000 1.142 3 I CB 1.410 39.408 38.000 -0.005 0.000 1.289 3 I HN 0.578 nan 8.210 nan 0.000 0.453 4 C N 2.870 122.165 119.300 -0.007 0.000 2.505 4 C HA 0.682 5.142 4.460 0.000 0.000 0.358 4 C C 0.715 175.700 174.990 -0.008 0.000 1.226 4 C CA -0.505 58.509 59.018 -0.008 0.000 1.900 4 C CB 1.835 29.570 27.740 -0.009 0.000 2.306 4 C HN 0.757 nan 8.230 nan 0.000 0.512 5 T N -0.328 114.221 114.554 -0.009 0.000 2.837 5 T HA 0.722 5.072 4.350 0.000 0.000 0.285 5 T C -0.136 174.557 174.700 -0.012 0.000 0.984 5 T CA -0.243 61.852 62.100 -0.009 0.000 1.049 5 T CB 1.418 70.281 68.868 -0.009 0.000 0.947 5 T HN 1.176 nan 8.240 nan 0.000 0.472 6 G N 1.709 110.501 108.800 -0.013 0.000 2.690 6 G HA2 0.679 4.639 3.960 0.000 0.000 0.291 6 G HA3 0.679 4.639 3.960 0.000 0.000 0.291 6 G C -0.942 173.948 174.900 -0.018 0.000 1.403 6 G CA -1.265 43.825 45.100 -0.017 0.000 0.864 6 G HN 1.163 nan 8.290 nan 0.000 0.480 7 I N -1.867 118.689 120.570 -0.023 0.000 2.863 7 I HA 0.801 4.971 4.170 0.000 0.000 0.311 7 I C 0.260 176.360 176.117 -0.029 0.000 1.026 7 I CA -0.825 60.461 61.300 -0.023 0.000 1.077 7 I CB 2.248 40.234 38.000 -0.024 0.000 1.262 7 I HN 0.477 nan 8.210 nan 0.000 0.461 8 T N 1.410 115.950 114.554 -0.022 0.000 2.788 8 T HA 0.262 4.612 4.350 0.000 0.000 0.287 8 T C -0.143 174.534 174.700 -0.038 0.000 1.007 8 T CA -0.189 61.898 62.100 -0.021 0.000 1.005 8 T CB 0.736 69.601 68.868 -0.005 0.000 1.012 8 T HN 0.734 nan 8.240 nan 0.000 0.530 9 S N 1.294 116.973 115.700 -0.035 0.000 2.502 9 S HA 0.675 5.146 4.470 0.000 0.000 0.304 9 S C -0.861 173.746 174.600 0.012 0.000 1.097 9 S CA -0.473 57.698 58.200 -0.047 0.000 1.045 9 S CB 1.149 64.307 63.200 -0.070 0.000 1.019 9 S HN 0.867 nan 8.310 nan 0.000 0.481 10 S N 3.169 118.906 115.700 0.062 0.000 2.672 10 S HA 0.447 4.917 4.470 0.000 0.000 0.271 10 S C -1.398 173.277 174.600 0.124 0.000 1.171 10 S CA -0.772 57.475 58.200 0.080 0.000 0.817 10 S CB 1.035 64.271 63.200 0.060 0.000 1.150 10 S HN 0.790 nan 8.310 nan 0.000 0.478 11 N N 1.236 119.983 118.700 0.078 0.000 2.434 11 N HA 0.249 4.989 4.740 0.000 0.000 0.268 11 N C -1.042 174.498 175.510 0.051 0.000 1.256 11 N CA 0.531 53.609 53.050 0.047 0.000 0.914 11 N CB 0.237 38.734 38.487 0.015 0.000 1.088 11 N HN 0.427 nan 8.380 nan 0.000 0.478 12 S N 5.349 121.061 115.700 0.019 0.000 2.128 12 S HA 0.237 4.707 4.470 0.000 0.000 0.157 12 S C -1.895 172.624 174.600 -0.135 0.000 1.650 12 S CA -0.748 57.462 58.200 0.017 0.000 1.269 12 S CB 1.366 64.652 63.200 0.143 0.000 1.227 12 S HN 0.606 nan 8.310 nan 0.000 0.405 13 P HA -0.015 nan 4.420 nan 0.000 0.227 13 P C -0.291 176.804 177.300 -0.343 0.000 1.161 13 P CA 0.629 63.511 63.100 -0.364 0.000 0.788 13 P CB -0.047 31.373 31.700 -0.467 0.000 0.822 14 H N -0.592 118.463 119.070 -0.025 0.000 2.646 14 H HA 0.372 4.928 4.556 0.000 0.000 0.325 14 H C -0.090 175.227 175.328 -0.019 0.000 1.075 14 H CA -0.721 55.316 56.048 -0.019 0.000 1.421 14 H CB 1.104 30.860 29.762 -0.009 0.000 1.461 14 H HN -0.196 nan 8.280 nan 0.000 0.525 15 V N 4.792 124.754 119.914 0.080 0.000 2.483 15 V HA 0.410 4.531 4.120 0.000 0.000 0.295 15 V C -0.518 175.601 176.094 0.041 0.000 1.035 15 V CA -0.452 61.871 62.300 0.039 0.000 0.896 15 V CB 1.560 33.386 31.823 0.005 0.000 0.986 15 V HN 0.555 nan 8.190 nan 0.000 0.447 16 V N 6.149 126.082 119.914 0.032 0.000 3.074 16 V HA 0.601 4.721 4.120 0.000 0.000 0.314 16 V C -0.665 175.435 176.094 0.009 0.000 1.117 16 V CA -1.013 61.298 62.300 0.019 0.000 1.014 16 V CB 2.691 34.527 31.823 0.022 0.000 1.057 16 V HN 0.900 nan 8.190 nan 0.000 0.438 17 K N 1.081 121.481 120.400 -0.001 0.000 2.172 17 K HA 0.656 4.976 4.320 0.000 0.000 0.276 17 K C -1.013 175.584 176.600 -0.004 0.000 1.013 17 K CA -0.240 56.044 56.287 -0.007 0.000 0.913 17 K CB 1.434 33.924 32.500 -0.018 0.000 1.055 17 K HN 0.584 nan 8.250 nan 0.000 0.461 18 T N 1.323 115.876 114.554 -0.002 0.000 3.071 18 T HA 0.351 4.701 4.350 0.000 0.000 0.311 18 T C 0.747 175.446 174.700 -0.002 0.000 1.042 18 T CA -0.356 61.744 62.100 -0.000 0.000 1.028 18 T CB 1.764 70.635 68.868 0.006 0.000 1.068 18 T HN 0.597 nan 8.240 nan 0.000 0.451 19 A N 2.274 125.091 122.820 -0.004 0.000 1.902 19 A HA -0.026 4.294 4.320 0.000 0.000 0.217 19 A C 2.176 179.759 177.584 -0.002 0.000 1.181 19 A CA 2.024 54.058 52.037 -0.005 0.000 0.623 19 A CB -0.853 18.143 19.000 -0.006 0.000 0.818 19 A HN 0.748 nan 8.150 nan 0.000 0.443 20 T N -0.686 113.868 114.554 -0.000 0.000 2.851 20 T HA -0.041 4.309 4.350 0.000 0.000 0.262 20 T C 1.782 176.484 174.700 0.003 0.000 1.043 20 T CA 1.570 63.671 62.100 0.001 0.000 1.140 20 T CB -0.074 68.795 68.868 0.001 0.000 0.872 20 T HN 0.564 nan 8.240 nan 0.000 0.446 21 Q N -0.072 119.731 119.800 0.005 0.000 2.247 21 Q HA 0.405 4.746 4.340 0.000 0.000 0.204 21 Q C 1.135 177.140 176.000 0.009 0.000 0.872 21 Q CA -0.025 55.783 55.803 0.008 0.000 0.951 21 Q CB 0.689 29.434 28.738 0.012 0.000 1.099 21 Q HN 0.545 nan 8.270 nan 0.000 0.501 22 G N 1.782 110.585 108.800 0.005 0.000 2.601 22 G HA2 -0.358 3.602 3.960 0.000 0.000 0.261 22 G HA3 -0.358 3.602 3.960 0.000 0.000 0.261 22 G C -0.533 174.371 174.900 0.005 0.000 1.289 22 G CA -0.368 44.734 45.100 0.003 0.000 0.920 22 G HN 0.370 nan 8.290 nan 0.000 0.571 23 E N -0.047 120.156 120.200 0.004 0.000 2.180 23 E HA 0.439 4.789 4.350 0.000 0.000 0.283 23 E C 0.663 177.271 176.600 0.013 0.000 1.061 23 E CA -0.113 56.290 56.400 0.005 0.000 0.861 23 E CB 0.668 30.368 29.700 -0.001 0.000 1.056 23 E HN 1.095 nan 8.360 nan 0.000 0.407 24 V N 1.856 121.783 119.914 0.021 0.000 2.769 24 V HA 0.531 4.651 4.120 0.000 0.000 0.312 24 V C -0.324 175.797 176.094 0.043 0.000 1.058 24 V CA -1.037 61.286 62.300 0.038 0.000 0.952 24 V CB 1.893 33.742 31.823 0.044 0.000 1.019 24 V HN 0.559 nan 8.190 nan 0.000 0.445 25 N N 1.336 120.073 118.700 0.062 0.000 2.524 25 N HA 0.724 5.464 4.740 0.000 0.000 0.283 25 N C -0.987 174.590 175.510 0.112 0.000 1.142 25 N CA -0.263 52.820 53.050 0.056 0.000 0.984 25 N CB 1.744 40.221 38.487 -0.017 0.000 1.155 25 N HN 0.725 nan 8.380 nan 0.000 0.467 26 V N 0.937 120.919 119.914 0.113 0.000 2.808 26 V HA 0.192 4.313 4.120 0.000 0.000 0.308 26 V C 0.972 177.166 176.094 0.168 0.000 1.099 26 V CA -0.636 61.741 62.300 0.128 0.000 0.920 26 V CB 1.888 33.769 31.823 0.097 0.000 1.014 26 V HN 0.810 nan 8.190 nan 0.000 0.425 27 T N 2.876 117.514 114.554 0.140 0.000 2.592 27 T HA -0.078 4.272 4.350 0.000 0.000 0.267 27 T C 0.708 175.523 174.700 0.192 0.000 1.060 27 T CA 2.239 64.422 62.100 0.138 0.000 1.167 27 T CB -0.132 68.788 68.868 0.087 0.000 0.863 27 T HN 0.978 nan 8.240 nan 0.000 0.431 28 G N -0.591 108.281 108.800 0.119 0.000 2.672 28 G HA2 0.593 4.553 3.960 0.000 0.000 0.292 28 G HA3 0.593 4.553 3.960 0.000 0.000 0.292 28 G C -1.557 173.267 174.900 -0.127 0.000 1.375 28 G CA -0.405 44.703 45.100 0.013 0.000 0.890 28 G HN 0.559 nan 8.290 nan 0.000 0.476 29 V N -1.904 117.803 119.914 -0.345 0.000 2.971 29 V HA 0.713 4.833 4.120 0.000 0.000 0.309 29 V C -0.753 175.214 176.094 -0.211 0.000 1.130 29 V CA -1.109 61.037 62.300 -0.257 0.000 0.964 29 V CB 1.772 33.419 31.823 -0.292 0.000 1.029 29 V HN 0.717 nan 8.190 nan 0.000 0.427 30 I N 5.173 125.671 120.570 -0.120 0.000 2.306 30 I HA 0.435 4.606 4.170 0.000 0.000 0.288 30 I C -2.259 173.814 176.117 -0.073 0.000 1.036 30 I CA -1.855 59.391 61.300 -0.089 0.000 1.221 30 I CB 2.046 40.009 38.000 -0.061 0.000 1.385 30 I HN 0.515 nan 8.210 nan 0.000 0.472 31 P HA 0.165 nan 4.420 nan 0.000 0.275 31 P C 0.068 177.347 177.300 -0.035 0.000 1.227 31 P CA -0.160 62.912 63.100 -0.047 0.000 0.781 31 P CB 1.360 33.032 31.700 -0.047 0.000 0.906 32 L N 0.488 121.710 121.223 -0.002 0.000 2.766 32 L HA 0.246 4.586 4.340 0.000 0.000 0.242 32 L C 0.985 177.873 176.870 0.029 0.000 1.136 32 L CA 0.338 55.175 54.840 -0.005 0.000 0.933 32 L CB 0.152 42.272 42.059 0.102 0.000 1.241 32 L HN 0.338 nan 8.230 nan 0.000 0.522 33 T N -0.689 113.882 114.554 0.028 0.000 2.932 33 T HA 0.595 4.945 4.350 0.000 0.000 0.289 33 T C -0.520 174.181 174.700 0.001 0.000 1.039 33 T CA -0.234 61.884 62.100 0.030 0.000 1.024 33 T CB 2.726 71.594 68.868 0.000 0.000 1.090 33 T HN 0.025 nan 8.240 nan 0.000 0.496 34 T N 0.536 115.094 114.554 0.007 0.000 2.886 34 T HA 0.473 4.823 4.350 0.000 0.000 0.330 34 T C -1.478 173.199 174.700 -0.038 0.000 1.488 34 T CA -0.464 61.621 62.100 -0.025 0.000 1.054 34 T CB 1.531 70.374 68.868 -0.042 0.000 1.348 34 T HN 0.450 nan 8.240 nan 0.000 0.489 35 T N 5.733 120.239 114.554 -0.081 0.000 2.929 35 T HA 0.525 4.875 4.350 0.000 0.000 0.331 35 T C -2.355 172.179 174.700 -0.278 0.000 1.120 35 T CA -0.754 61.260 62.100 -0.144 0.000 0.973 35 T CB 0.850 69.676 68.868 -0.070 0.000 1.036 35 T HN 0.447 nan 8.240 nan 0.000 0.502 36 P HA 0.269 nan 4.420 nan 0.000 0.271 36 P C -0.213 176.804 177.300 -0.470 0.000 1.244 36 P CA -0.324 62.456 63.100 -0.534 0.000 0.793 36 P CB 0.460 31.714 31.700 -0.744 0.000 0.984 37 T N 0.139 114.567 114.554 -0.209 0.000 2.885 37 T HA 0.259 4.609 4.350 0.000 0.000 0.285 37 T C -0.222 174.526 174.700 0.081 0.000 1.019 37 T CA -0.855 61.235 62.100 -0.017 0.000 1.010 37 T CB 0.955 69.811 68.868 -0.020 0.000 1.022 37 T HN 0.292 nan 8.240 nan 0.000 0.466 38 K N 2.305 122.802 120.400 0.162 0.000 2.402 38 K HA 0.186 4.506 4.320 0.000 0.000 0.279 38 K C -0.421 176.189 176.600 0.016 0.000 1.082 38 K CA 0.422 56.761 56.287 0.088 0.000 1.080 38 K CB -0.052 32.488 32.500 0.068 0.000 0.899 38 K HN 0.469 nan 8.250 nan 0.000 0.469 39 S N 2.561 118.224 115.700 -0.061 0.000 2.671 39 S HA 0.258 4.729 4.470 0.000 0.000 0.299 39 S C -0.963 173.538 174.600 -0.165 0.000 1.116 39 S CA -0.996 57.156 58.200 -0.082 0.000 0.912 39 S CB 0.710 63.826 63.200 -0.141 0.000 1.130 39 S HN 0.803 nan 8.310 nan 0.000 0.501 40 H N 0.219 119.262 119.070 -0.045 0.000 2.801 40 H HA 0.276 4.832 4.556 0.000 0.000 0.377 40 H C -0.944 174.344 175.328 -0.067 0.000 1.304 40 H CA 0.298 56.362 56.048 0.026 0.000 1.451 40 H CB -0.062 29.740 29.762 0.066 0.000 1.474 40 H HN 0.336 nan 8.280 nan 0.000 0.620 41 F N -0.198 119.800 119.950 0.080 0.000 2.370 41 F HA 0.541 5.068 4.527 0.000 0.000 0.324 41 F C 0.821 176.678 175.800 0.096 0.000 1.116 41 F CA 0.453 58.466 58.000 0.022 0.000 1.123 41 F CB 1.244 40.265 39.000 0.035 0.000 1.238 41 F HN 0.880 nan 8.300 nan 0.000 0.536 42 A N 0.948 123.885 122.820 0.194 0.000 2.535 42 A HA 0.400 4.720 4.320 0.000 0.000 0.296 42 A C -1.137 176.513 177.584 0.109 0.000 1.248 42 A CA -0.943 51.181 52.037 0.146 0.000 0.686 42 A CB 0.917 19.960 19.000 0.072 0.000 1.315 42 A HN 0.651 nan 8.150 nan 0.000 0.460 43 N N 0.897 119.642 118.700 0.076 0.000 2.401 43 N HA 0.235 4.975 4.740 0.000 0.000 0.255 43 N C -0.847 174.689 175.510 0.043 0.000 1.110 43 N CA -0.170 52.913 53.050 0.056 0.000 0.949 43 N CB 0.562 39.075 38.487 0.044 0.000 1.110 43 N HN 0.532 nan 8.380 nan 0.000 0.490 44 L N 4.607 125.857 121.223 0.045 0.000 2.615 44 L HA -0.052 4.288 4.340 0.000 0.000 0.271 44 L C 1.601 178.486 176.870 0.025 0.000 1.183 44 L CA 0.607 55.467 54.840 0.034 0.000 0.933 44 L CB 0.221 42.302 42.059 0.037 0.000 1.199 44 L HN 0.484 nan 8.230 nan 0.000 0.487 45 K N 3.497 123.908 120.400 0.019 0.000 1.981 45 K HA -0.221 4.099 4.320 0.000 0.000 0.228 45 K C 1.504 178.114 176.600 0.016 0.000 1.050 45 K CA 2.009 58.306 56.287 0.016 0.000 1.001 45 K CB -0.606 31.901 32.500 0.010 0.000 0.738 45 K HN 0.963 nan 8.250 nan 0.000 0.447 46 G N 0.027 108.837 108.800 0.016 0.000 2.535 46 G HA2 -0.136 3.825 3.960 0.000 0.000 0.218 46 G HA3 -0.136 3.825 3.960 0.000 0.000 0.218 46 G C 0.756 175.666 174.900 0.017 0.000 1.122 46 G CA 1.088 46.197 45.100 0.016 0.000 0.769 46 G HN 0.310 nan 8.290 nan 0.000 0.549 47 T N -1.478 113.087 114.554 0.019 0.000 2.766 47 T HA 0.563 4.914 4.350 0.000 0.000 0.245 47 T C -0.745 173.968 174.700 0.021 0.000 1.045 47 T CA -0.321 61.791 62.100 0.020 0.000 1.038 47 T CB 1.121 70.002 68.868 0.020 0.000 2.089 47 T HN 0.131 nan 8.240 nan 0.000 0.546 48 Q N 0.640 120.453 119.800 0.022 0.000 2.320 48 Q HA 0.484 4.824 4.340 0.000 0.000 0.272 48 Q C -1.623 174.391 176.000 0.023 0.000 1.023 48 Q CA -0.339 55.477 55.803 0.022 0.000 0.855 48 Q CB 1.743 30.494 28.738 0.021 0.000 1.367 48 Q HN 0.567 nan 8.270 nan 0.000 0.406 49 T N 3.149 117.718 114.554 0.025 0.000 2.929 49 T HA 0.720 5.071 4.350 0.000 0.000 0.284 49 T C -0.622 174.090 174.700 0.020 0.000 1.014 49 T CA -0.611 61.505 62.100 0.026 0.000 1.051 49 T CB 1.171 70.061 68.868 0.036 0.000 1.028 49 T HN 0.549 nan 8.240 nan 0.000 0.485 50 R N -0.334 120.177 120.500 0.017 0.000 2.950 50 R HA 0.741 5.081 4.340 0.000 0.000 0.253 50 R C 0.366 176.674 176.300 0.013 0.000 1.168 50 R CA -0.275 55.834 56.100 0.015 0.000 1.014 50 R CB 1.431 31.741 30.300 0.017 0.000 1.228 50 R HN 0.814 nan 8.270 nan 0.000 0.487 51 G N 0.384 109.199 108.800 0.025 0.000 3.989 51 G HA2 0.024 3.984 3.960 0.000 0.000 0.183 51 G HA3 0.024 3.984 3.960 0.000 0.000 0.183 51 G C -0.952 174.018 174.900 0.116 0.000 0.892 51 G CA -0.364 44.759 45.100 0.039 0.000 0.914 51 G HN 0.277 nan 8.290 nan 0.000 0.347 52 K N 2.127 122.536 120.400 0.015 0.000 2.263 52 K HA 0.559 4.879 4.320 0.000 0.000 0.272 52 K C 1.365 177.992 176.600 0.045 0.000 1.033 52 K CA -0.629 55.686 56.287 0.046 0.000 0.884 52 K CB 1.883 34.380 32.500 -0.006 0.000 1.107 52 K HN 0.211 nan 8.250 nan 0.000 0.460 53 L N 0.787 122.040 121.223 0.051 0.000 2.103 53 L HA -0.243 4.097 4.340 0.000 0.000 0.215 53 L C 1.262 178.157 176.870 0.041 0.000 1.080 53 L CA 1.248 56.102 54.840 0.023 0.000 0.764 53 L CB -0.348 41.710 42.059 -0.001 0.000 0.890 53 L HN 0.632 nan 8.230 nan 0.000 0.435 54 C N -2.979 116.349 119.300 0.047 0.000 2.535 54 C HA 0.520 4.980 4.460 0.000 0.000 0.319 54 C C -1.458 173.550 174.990 0.031 0.000 1.171 54 C CA -1.494 57.552 59.018 0.047 0.000 1.394 54 C CB 1.769 29.548 27.740 0.064 0.000 1.990 54 C HN -0.032 nan 8.230 nan 0.000 0.466 55 P HA 0.041 nan 4.420 nan 0.000 0.215 55 P C 0.950 178.259 177.300 0.014 0.000 1.157 55 P CA 1.369 64.477 63.100 0.013 0.000 0.869 55 P CB 0.201 31.907 31.700 0.010 0.000 0.781 56 N N 0.021 118.731 118.700 0.017 0.000 2.467 56 N HA -0.015 4.726 4.740 0.000 0.000 0.184 56 N C 0.490 176.010 175.510 0.016 0.000 1.106 56 N CA 0.477 53.536 53.050 0.014 0.000 0.892 56 N CB -0.588 37.907 38.487 0.014 0.000 0.969 56 N HN 0.298 nan 8.380 nan 0.000 0.454 57 C N 1.253 120.567 119.300 0.024 0.000 2.379 57 C HA 0.524 4.984 4.460 0.000 0.000 0.476 57 C C 1.219 176.223 174.990 0.023 0.000 1.068 57 C CA -1.709 57.323 59.018 0.025 0.000 1.406 57 C CB -2.213 25.548 27.740 0.035 0.000 1.496 57 C HN 0.056 nan 8.230 nan 0.000 0.551 58 L N 0.994 122.226 121.223 0.015 0.000 2.341 58 L HA 0.093 4.434 4.340 0.000 0.000 0.185 58 L C 1.525 178.402 176.870 0.011 0.000 1.091 58 L CA 0.175 55.021 54.840 0.011 0.000 0.899 58 L CB -0.148 41.914 42.059 0.005 0.000 1.357 58 L HN 0.623 nan 8.230 nan 0.000 0.535 59 N N -0.125 118.579 118.700 0.007 0.000 2.913 59 N HA -0.212 4.529 4.740 0.000 0.000 0.301 59 N C -1.144 174.374 175.510 0.012 0.000 1.061 59 N CA 0.211 53.265 53.050 0.007 0.000 0.827 59 N CB -0.330 38.159 38.487 0.003 0.000 0.971 59 N HN 0.463 nan 8.380 nan 0.000 0.606 60 c N -0.961 117.650 118.600 0.018 0.000 3.276 60 c HA 0.514 5.085 4.570 0.000 0.000 0.370 60 c C 0.533 174.641 174.090 0.029 0.000 1.624 60 c CA -0.741 55.603 56.329 0.026 0.000 1.179 60 c CB 1.351 43.882 42.510 0.035 0.000 1.909 60 c HN 0.646 nan 8.230 nan 0.000 0.434 61 T N -1.515 113.059 114.554 0.034 0.000 2.923 61 T HA 0.376 4.726 4.350 0.000 0.000 0.281 61 T C 0.319 175.041 174.700 0.037 0.000 0.995 61 T CA -0.188 61.930 62.100 0.031 0.000 0.985 61 T CB 0.853 69.728 68.868 0.012 0.000 1.114 61 T HN 0.606 nan 8.240 nan 0.000 0.548 62 D N -0.002 120.412 120.400 0.025 0.000 2.117 62 D HA -0.061 4.579 4.640 0.000 0.000 0.198 62 D C 1.993 178.288 176.300 -0.009 0.000 0.982 62 D CA 0.627 54.630 54.000 0.005 0.000 0.828 62 D CB -0.297 40.478 40.800 -0.040 0.000 0.967 62 D HN 0.306 nan 8.370 nan 0.000 0.464 63 L N 1.762 122.970 121.223 -0.024 0.000 2.012 63 L HA -0.171 4.170 4.340 0.000 0.000 0.210 63 L C 1.499 178.393 176.870 0.040 0.000 1.073 63 L CA 1.850 56.680 54.840 -0.017 0.000 0.748 63 L CB -0.818 41.221 42.059 -0.034 0.000 0.891 63 L HN -0.129 nan 8.230 nan 0.000 0.431 64 D N -0.715 119.723 120.400 0.063 0.000 2.116 64 D HA -0.192 4.448 4.640 0.000 0.000 0.193 64 D C 2.269 178.650 176.300 0.134 0.000 0.998 64 D CA 1.929 55.995 54.000 0.110 0.000 0.836 64 D CB -0.270 40.581 40.800 0.086 0.000 0.951 64 D HN 0.303 nan 8.370 nan 0.000 0.449 65 V N 1.545 121.531 119.914 0.120 0.000 2.343 65 V HA -0.229 3.891 4.120 0.000 0.000 0.247 65 V C 2.588 178.865 176.094 0.306 0.000 1.051 65 V CA 1.714 64.120 62.300 0.176 0.000 1.036 65 V CB -0.884 31.029 31.823 0.151 0.000 0.654 65 V HN 0.176 nan 8.190 nan 0.000 0.451 66 A N 0.031 122.983 122.820 0.220 0.000 1.883 66 A HA -0.192 4.128 4.320 0.000 0.000 0.217 66 A C 2.176 179.985 177.584 0.376 0.000 1.186 66 A CA 1.975 54.174 52.037 0.270 0.000 0.624 66 A CB -0.640 18.346 19.000 -0.022 0.000 0.822 66 A HN 0.514 nan 8.150 nan 0.000 0.444 67 L N -1.212 120.113 121.223 0.170 0.000 2.465 67 L HA 0.088 4.428 4.340 0.000 0.000 0.224 67 L C 1.581 178.549 176.870 0.163 0.000 1.145 67 L CA 0.592 55.463 54.840 0.053 0.000 0.834 67 L CB -0.382 41.599 42.059 -0.130 0.000 0.944 67 L HN 0.660 nan 8.230 nan 0.000 0.451 68 G N 0.906 109.825 108.800 0.198 0.000 2.204 68 G HA2 -0.304 3.656 3.960 0.000 0.000 0.244 68 G HA3 -0.304 3.656 3.960 0.000 0.000 0.244 68 G C 0.307 175.289 174.900 0.138 0.000 1.062 68 G CA 0.026 45.192 45.100 0.109 0.000 0.798 68 G HN 0.385 nan 8.290 nan 0.000 0.496 69 R N 0.205 120.806 120.500 0.168 0.000 2.623 69 R HA 0.265 4.605 4.340 0.000 0.000 0.271 69 R C -0.511 175.774 176.300 -0.025 0.000 1.043 69 R CA -0.536 55.582 56.100 0.030 0.000 1.083 69 R CB 0.576 30.913 30.300 0.062 0.000 0.974 69 R HN 0.087 nan 8.270 nan 0.000 0.436 70 P HA -0.268 nan 4.420 nan 0.000 0.216 70 P C 0.249 177.533 177.300 -0.026 0.000 1.167 70 P CA 2.267 65.335 63.100 -0.053 0.000 0.914 70 P CB 0.040 31.700 31.700 -0.067 0.000 0.793 71 K N -1.465 118.922 120.400 -0.021 0.000 2.305 71 K HA 0.046 4.366 4.320 0.000 0.000 0.199 71 K C 0.414 177.018 176.600 0.005 0.000 1.047 71 K CA 0.853 57.135 56.287 -0.008 0.000 0.976 71 K CB -0.738 31.758 32.500 -0.008 0.000 0.765 71 K HN 0.053 nan 8.250 nan 0.000 0.474 72 c N 2.723 121.332 118.600 0.015 0.000 3.057 72 c HA 0.395 4.965 4.570 0.000 0.000 0.563 72 c C -0.050 174.068 174.090 0.046 0.000 1.129 72 c CA -0.640 55.710 56.329 0.036 0.000 1.284 72 c CB -1.787 40.755 42.510 0.053 0.000 1.532 72 c HN 0.460 nan 8.230 nan 0.000 0.631 73 M N 1.531 121.148 119.600 0.028 0.000 2.353 73 M HA 0.267 4.747 4.480 0.000 0.000 0.218 73 M C 0.331 176.641 176.300 0.017 0.000 1.044 73 M CA 0.214 55.524 55.300 0.018 0.000 0.615 73 M CB 0.910 33.503 32.600 -0.012 0.000 1.531 73 M HN 0.532 nan 8.290 nan 0.000 0.378 74 G N 0.533 109.357 108.800 0.040 0.000 2.356 74 G HA2 0.343 4.304 3.960 0.000 0.000 0.322 74 G HA3 0.343 4.304 3.960 0.000 0.000 0.322 74 G C -0.205 174.723 174.900 0.047 0.000 1.125 74 G CA -0.252 44.870 45.100 0.036 0.000 0.885 74 G HN 0.323 nan 8.290 nan 0.000 0.467 75 T N 2.791 117.364 114.554 0.032 0.000 2.771 75 T HA 0.266 4.616 4.350 0.000 0.000 0.277 75 T C 0.648 175.378 174.700 0.049 0.000 0.919 75 T CA -0.278 61.844 62.100 0.035 0.000 1.163 75 T CB -1.051 67.828 68.868 0.019 0.000 0.876 75 T HN 0.461 nan 8.240 nan 0.000 0.545 76 I N 5.354 125.970 120.570 0.076 0.000 2.377 76 I HA 0.623 4.793 4.170 0.000 0.000 0.293 76 I C -1.857 174.300 176.117 0.067 0.000 0.987 76 I CA -2.464 58.881 61.300 0.075 0.000 1.185 76 I CB 1.728 39.785 38.000 0.095 0.000 1.341 76 I HN 0.371 nan 8.210 nan 0.000 0.455 77 P HA 0.281 nan 4.420 nan 0.000 0.341 77 P C -0.242 177.082 177.300 0.041 0.000 1.407 77 P CA -0.170 62.954 63.100 0.040 0.000 0.837 77 P CB 0.467 32.185 31.700 0.031 0.000 2.024 78 S N -2.336 113.385 115.700 0.035 0.000 2.667 78 S HA 0.758 5.228 4.470 0.000 0.000 0.292 78 S C -0.471 174.147 174.600 0.030 0.000 1.126 78 S CA -0.311 57.910 58.200 0.035 0.000 0.881 78 S CB 1.672 64.894 63.200 0.036 0.000 1.132 78 S HN 0.795 nan 8.310 nan 0.000 0.492 79 A N 0.517 123.355 122.820 0.029 0.000 2.533 79 A HA 0.834 5.154 4.320 0.000 0.000 0.293 79 A C -0.782 176.817 177.584 0.024 0.000 1.228 79 A CA -0.598 51.453 52.037 0.024 0.000 0.689 79 A CB 1.095 20.107 19.000 0.020 0.000 1.303 79 A HN 0.680 nan 8.150 nan 0.000 0.444 80 K N -0.902 119.510 120.400 0.020 0.000 2.553 80 K HA 0.477 4.797 4.320 0.000 0.000 0.205 80 K C -0.362 176.245 176.600 0.012 0.000 1.168 80 K CA 0.623 56.919 56.287 0.016 0.000 1.043 80 K CB 1.491 34.002 32.500 0.018 0.000 0.967 80 K HN 0.833 nan 8.250 nan 0.000 0.585 81 A N 0.947 123.775 122.820 0.013 0.000 2.398 81 A HA 0.706 5.026 4.320 0.000 0.000 0.301 81 A C -0.830 176.760 177.584 0.011 0.000 1.041 81 A CA -0.532 51.513 52.037 0.014 0.000 0.711 81 A CB 1.436 20.450 19.000 0.024 0.000 1.240 81 A HN 0.009 nan 8.150 nan 0.000 0.420 82 S N 1.343 117.044 115.700 0.002 0.000 2.548 82 S HA 0.679 5.149 4.470 0.000 0.000 0.286 82 S C -0.783 173.811 174.600 -0.009 0.000 1.098 82 S CA -0.426 57.772 58.200 -0.003 0.000 0.930 82 S CB 1.560 64.749 63.200 -0.019 0.000 1.070 82 S HN 0.667 nan 8.310 nan 0.000 0.480 83 I N 2.592 123.161 120.570 -0.001 0.000 2.377 83 I HA 0.359 4.529 4.170 0.000 0.000 0.293 83 I C -1.274 174.847 176.117 0.007 0.000 0.987 83 I CA -1.046 60.237 61.300 -0.029 0.000 1.185 83 I CB 1.445 39.400 38.000 -0.075 0.000 1.341 83 I HN 0.484 nan 8.210 nan 0.000 0.455 84 L N 8.150 129.329 121.223 -0.074 0.000 2.272 84 L HA 0.345 4.685 4.340 0.000 0.000 0.284 84 L C 0.220 177.006 176.870 -0.140 0.000 1.045 84 L CA 0.294 55.054 54.840 -0.132 0.000 0.842 84 L CB 0.196 42.174 42.059 -0.135 0.000 1.224 84 L HN 0.671 nan 8.230 nan 0.000 0.430 85 H N 1.623 120.604 119.070 -0.147 0.000 2.516 85 H HA 0.305 4.862 4.556 0.000 0.000 0.284 85 H C -0.495 174.766 175.328 -0.113 0.000 0.999 85 H CA 0.229 56.186 56.048 -0.152 0.000 1.303 85 H CB 0.159 29.835 29.762 -0.142 0.000 1.452 85 H HN 0.599 nan 8.280 nan 0.000 0.530 86 E N 2.843 122.838 120.200 -0.342 0.000 2.114 86 E HA 0.253 4.603 4.350 0.000 0.000 0.266 86 E C 0.740 177.226 176.600 -0.190 0.000 0.896 86 E CA -0.318 55.960 56.400 -0.204 0.000 0.750 86 E CB 2.511 32.097 29.700 -0.189 0.000 1.121 86 E HN 0.248 nan 8.360 nan 0.000 0.413 87 V N 1.401 121.238 119.914 -0.127 0.000 2.515 87 V HA -0.079 4.041 4.120 0.000 0.000 0.250 87 V C 0.533 176.568 176.094 -0.098 0.000 1.058 87 V CA 0.956 63.192 62.300 -0.106 0.000 1.064 87 V CB -0.582 31.194 31.823 -0.077 0.000 0.675 87 V HN 0.507 nan 8.190 nan 0.000 0.461 88 K N 2.294 122.636 120.400 -0.096 0.000 2.646 88 K HA 0.460 4.780 4.320 0.000 0.000 0.210 88 K C -2.785 173.748 176.600 -0.112 0.000 1.020 88 K CA -1.646 54.587 56.287 -0.091 0.000 1.040 88 K CB 1.753 34.209 32.500 -0.073 0.000 1.253 88 K HN 0.349 nan 8.250 nan 0.000 0.532 89 P HA 0.088 nan 4.420 nan 0.000 0.274 89 P C -0.201 177.005 177.300 -0.156 0.000 1.237 89 P CA -0.479 62.540 63.100 -0.135 0.000 0.793 89 P CB 1.008 32.623 31.700 -0.141 0.000 0.977 90 V N -2.086 117.742 119.914 -0.143 0.000 2.919 90 V HA 0.681 4.801 4.120 0.000 0.000 0.316 90 V C -0.027 175.988 176.094 -0.132 0.000 1.077 90 V CA -0.691 61.495 62.300 -0.190 0.000 0.977 90 V CB 1.297 33.038 31.823 -0.137 0.000 1.039 90 V HN 0.559 nan 8.190 nan 0.000 0.441 91 T N 1.302 115.772 114.554 -0.140 0.000 2.928 91 T HA 0.428 4.778 4.350 0.000 0.000 0.284 91 T C 0.396 175.109 174.700 0.022 0.000 1.008 91 T CA -0.232 61.876 62.100 0.012 0.000 1.057 91 T CB 1.475 70.452 68.868 0.182 0.000 1.018 91 T HN 0.889 nan 8.240 nan 0.000 0.493 92 S N 0.962 116.689 115.700 0.045 0.000 2.457 92 S HA 0.579 5.050 4.470 0.000 0.000 0.237 92 S C 0.645 175.269 174.600 0.039 0.000 1.213 92 S CA 0.264 58.483 58.200 0.032 0.000 1.218 92 S CB -1.208 62.004 63.200 0.020 0.000 0.922 92 S HN 1.247 nan 8.310 nan 0.000 0.488 93 G N 0.349 109.185 108.800 0.061 0.000 2.395 93 G HA2 -0.007 3.953 3.960 0.000 0.000 0.201 93 G HA3 -0.007 3.953 3.960 0.000 0.000 0.201 93 G C 0.308 175.247 174.900 0.066 0.000 1.206 93 G CA -0.176 44.951 45.100 0.045 0.000 1.210 93 G HN 1.352 nan 8.290 nan 0.000 0.557 94 c N -2.353 116.251 118.600 0.007 0.000 0.168 94 c HA -0.118 4.452 4.570 0.000 0.000 0.017 94 c C 1.021 175.142 174.090 0.052 0.000 0.171 94 c CA 0.784 57.090 56.329 -0.040 0.000 0.499 94 c CB -1.573 40.840 42.510 -0.161 0.000 3.212 94 c HN 2.029 nan 8.230 nan 0.000 1.118 95 F N 4.340 124.272 119.950 -0.030 0.000 2.578 95 F HA 0.384 4.911 4.527 0.000 0.000 0.376 95 F C -1.500 174.324 175.800 0.040 0.000 1.085 95 F CA -1.153 56.880 58.000 0.056 0.000 1.260 95 F CB 0.201 39.289 39.000 0.146 0.000 1.095 95 F HN 0.340 nan 8.300 nan 0.000 0.573 96 P HA 0.079 nan 4.420 nan 0.000 0.262 96 P C -0.560 176.771 177.300 0.051 0.000 1.199 96 P CA 0.613 63.762 63.100 0.083 0.000 0.763 96 P CB 0.117 31.796 31.700 -0.035 0.000 0.790 97 I N 3.451 123.903 120.570 -0.198 0.000 2.488 97 I HA 0.306 4.476 4.170 0.000 0.000 0.299 97 I C 1.000 176.788 176.117 -0.548 0.000 0.984 97 I CA -0.730 60.267 61.300 -0.505 0.000 1.250 97 I CB 1.083 38.559 38.000 -0.874 0.000 1.389 97 I HN 0.099 nan 8.210 nan 0.000 0.488 98 M N 5.143 124.476 119.600 -0.445 0.000 2.923 98 M HA 0.188 4.668 4.480 0.000 0.000 0.311 98 M C 0.604 176.736 176.300 -0.279 0.000 1.376 98 M CA -0.177 54.953 55.300 -0.283 0.000 1.468 98 M CB -0.191 32.286 32.600 -0.205 0.000 1.151 98 M HN 0.608 nan 8.290 nan 0.000 0.517 99 H N 0.027 119.026 119.070 -0.119 0.000 2.319 99 H HA -0.154 4.402 4.556 0.000 0.000 0.299 99 H C 1.294 176.565 175.328 -0.095 0.000 1.092 99 H CA 1.729 57.707 56.048 -0.118 0.000 1.302 99 H CB 0.169 29.880 29.762 -0.085 0.000 1.373 99 H HN 0.525 nan 8.280 nan 0.000 0.497 100 D N 0.109 120.547 120.400 0.063 0.000 2.392 100 D HA -0.051 4.589 4.640 0.000 0.000 0.228 100 D C 1.091 177.399 176.300 0.014 0.000 1.003 100 D CA 0.502 54.521 54.000 0.033 0.000 0.917 100 D CB 0.004 40.824 40.800 0.033 0.000 0.890 100 D HN 0.423 nan 8.370 nan 0.000 0.532 101 R N -0.334 120.160 120.500 -0.010 0.000 2.334 101 R HA 0.107 4.448 4.340 0.000 0.000 0.220 101 R C 0.748 177.080 176.300 0.054 0.000 0.917 101 R CA 0.247 56.361 56.100 0.023 0.000 1.073 101 R CB 0.345 30.655 30.300 0.017 0.000 1.056 101 R HN 0.130 nan 8.270 nan 0.000 0.506 102 T N -2.891 111.662 114.554 -0.002 0.000 2.762 102 T HA 0.164 4.514 4.350 0.000 0.000 0.301 102 T C 0.220 174.905 174.700 -0.026 0.000 1.299 102 T CA -1.097 61.004 62.100 0.001 0.000 1.005 102 T CB 1.829 70.634 68.868 -0.105 0.000 1.377 102 T HN 0.094 nan 8.240 nan 0.000 0.504 103 K N 0.251 120.615 120.400 -0.059 0.000 2.505 103 K HA 0.172 4.493 4.320 0.000 0.000 0.192 103 K C 1.506 178.141 176.600 0.058 0.000 1.025 103 K CA 0.088 56.352 56.287 -0.040 0.000 1.086 103 K CB -0.436 31.988 32.500 -0.125 0.000 0.840 103 K HN 0.415 nan 8.250 nan 0.000 0.514 104 I N 2.243 122.831 120.570 0.030 0.000 2.335 104 I HA -0.225 3.945 4.170 0.000 0.000 0.251 104 I C 2.380 178.558 176.117 0.101 0.000 1.129 104 I CA 1.220 62.593 61.300 0.121 0.000 1.402 104 I CB -0.178 37.798 38.000 -0.040 0.000 1.069 104 I HN 0.193 nan 8.210 nan 0.000 0.424 105 R N 0.007 120.538 120.500 0.052 0.000 2.103 105 R HA -0.204 4.136 4.340 0.000 0.000 0.242 105 R C 1.952 178.243 176.300 -0.015 0.000 1.142 105 R CA 1.606 57.708 56.100 0.003 0.000 0.960 105 R CB -0.131 30.156 30.300 -0.021 0.000 0.858 105 R HN 0.441 nan 8.270 nan 0.000 0.439 106 Q N 0.156 119.975 119.800 0.032 0.000 2.472 106 Q HA -0.075 4.265 4.340 0.000 0.000 0.208 106 Q C 1.847 177.800 176.000 -0.077 0.000 0.958 106 Q CA 0.308 56.108 55.803 -0.005 0.000 0.932 106 Q CB -0.119 28.648 28.738 0.048 0.000 1.007 106 Q HN 0.253 nan 8.270 nan 0.000 0.508 107 L N 2.014 123.169 121.223 -0.113 0.000 2.021 107 L HA -0.171 4.169 4.340 0.000 0.000 0.215 107 L C -0.929 175.727 176.870 -0.356 0.000 1.074 107 L CA 2.246 56.846 54.840 -0.400 0.000 0.760 107 L CB -1.465 40.391 42.059 -0.338 0.000 0.889 107 L HN 0.099 nan 8.230 nan 0.000 0.433 108 P HA -0.104 nan 4.420 nan 0.000 0.215 108 P C 1.160 178.327 177.300 -0.221 0.000 1.157 108 P CA 1.493 64.445 63.100 -0.247 0.000 0.863 108 P CB -0.217 31.374 31.700 -0.182 0.000 0.787 109 N N -0.552 118.036 118.700 -0.187 0.000 2.205 109 N HA -0.146 4.594 4.740 0.000 0.000 0.186 109 N C 1.608 177.029 175.510 -0.148 0.000 1.015 109 N CA 0.831 53.785 53.050 -0.159 0.000 0.862 109 N CB -0.991 37.415 38.487 -0.135 0.000 0.986 109 N HN 0.096 nan 8.380 nan 0.000 0.429 110 L N 1.165 122.288 121.223 -0.166 0.000 2.005 110 L HA 0.012 4.352 4.340 0.000 0.000 0.207 110 L C 2.058 178.870 176.870 -0.097 0.000 1.072 110 L CA 1.247 56.001 54.840 -0.144 0.000 0.744 110 L CB -0.954 40.988 42.059 -0.196 0.000 0.895 110 L HN 0.057 nan 8.230 nan 0.000 0.433 111 L N -0.503 120.621 121.223 -0.165 0.000 1.990 111 L HA -0.275 4.065 4.340 0.000 0.000 0.213 111 L C 2.778 179.639 176.870 -0.016 0.000 1.072 111 L CA 1.808 56.574 54.840 -0.123 0.000 0.755 111 L CB -0.667 41.112 42.059 -0.467 0.000 0.889 111 L HN 0.311 nan 8.230 nan 0.000 0.432 112 R N 0.187 120.623 120.500 -0.107 0.000 2.153 112 R HA -0.229 4.111 4.340 0.000 0.000 0.252 112 R C 2.169 178.428 176.300 -0.068 0.000 1.158 112 R CA 1.662 57.714 56.100 -0.079 0.000 0.975 112 R CB -0.656 29.583 30.300 -0.102 0.000 0.871 112 R HN 0.506 nan 8.270 nan 0.000 0.450 113 G N -0.655 108.069 108.800 -0.127 0.000 2.462 113 G HA2 -0.229 3.731 3.960 0.000 0.000 0.220 113 G HA3 -0.229 3.731 3.960 0.000 0.000 0.220 113 G C 0.065 174.795 174.900 -0.282 0.000 1.121 113 G CA 0.674 45.632 45.100 -0.238 0.000 0.758 113 G HN 0.280 nan 8.290 nan 0.000 0.559 114 Y N -0.625 119.634 120.300 -0.070 0.000 2.335 114 Y HA 0.363 4.913 4.550 0.000 0.000 0.323 114 Y C 1.505 177.386 175.900 -0.033 0.000 1.224 114 Y CA -0.563 57.511 58.100 -0.044 0.000 1.241 114 Y CB 1.291 39.724 38.460 -0.046 0.000 1.235 114 Y HN 0.106 nan 8.280 nan 0.000 0.492 115 E N 1.137 121.431 120.200 0.156 0.000 2.016 115 E HA -0.101 4.249 4.350 0.000 0.000 0.190 115 E C -0.403 176.249 176.600 0.087 0.000 0.985 115 E CA 0.633 57.087 56.400 0.090 0.000 0.802 115 E CB 0.087 29.830 29.700 0.071 0.000 0.762 115 E HN 0.622 nan 8.360 nan 0.000 0.448 116 N N 1.664 120.421 118.700 0.096 0.000 2.426 116 N HA 0.262 5.002 4.740 0.000 0.000 0.275 116 N C -0.240 175.296 175.510 0.043 0.000 1.019 116 N CA -0.149 52.938 53.050 0.063 0.000 0.941 116 N CB 1.753 40.271 38.487 0.051 0.000 1.123 116 N HN 0.302 nan 8.380 nan 0.000 0.486 117 I N -1.042 119.558 120.570 0.050 0.000 2.828 117 I HA 0.711 4.882 4.170 0.000 0.000 0.302 117 I C -1.006 175.207 176.117 0.160 0.000 1.101 117 I CA -1.153 60.187 61.300 0.067 0.000 1.031 117 I CB 2.568 40.572 38.000 0.006 0.000 1.231 117 I HN 0.434 nan 8.210 nan 0.000 0.427 118 R N 4.821 125.486 120.500 0.275 0.000 2.536 118 R HA 0.409 4.749 4.340 0.000 0.000 0.269 118 R C -0.316 176.045 176.300 0.101 0.000 1.113 118 R CA -0.940 55.276 56.100 0.193 0.000 0.948 118 R CB 1.369 31.709 30.300 0.067 0.000 1.237 118 R HN 0.820 nan 8.270 nan 0.000 0.441 119 L N 0.884 122.027 121.223 -0.134 0.000 1.991 119 L HA -0.222 4.118 4.340 0.000 0.000 0.221 119 L C 0.515 177.081 176.870 -0.507 0.000 1.079 119 L CA 1.973 56.448 54.840 -0.610 0.000 0.778 119 L CB -0.888 40.953 42.059 -0.363 0.000 0.893 119 L HN 0.981 nan 8.230 nan 0.000 0.437 120 S N -3.199 112.351 115.700 -0.250 0.000 2.710 120 S HA 0.597 5.067 4.470 0.000 0.000 0.274 120 S C -0.907 173.625 174.600 -0.114 0.000 1.029 120 S CA -0.532 57.556 58.200 -0.186 0.000 0.864 120 S CB 1.561 64.636 63.200 -0.208 0.000 1.103 120 S HN 0.287 nan 8.310 nan 0.000 0.460 121 A N 1.195 123.959 122.820 -0.095 0.000 3.297 121 A HA 0.833 5.153 4.320 0.000 0.000 0.304 121 A C 0.332 177.876 177.584 -0.068 0.000 0.963 121 A CA -0.382 51.612 52.037 -0.071 0.000 0.935 121 A CB -0.262 18.700 19.000 -0.062 0.000 1.093 121 A HN 0.841 nan 8.150 nan 0.000 0.480 122 R N -0.524 119.936 120.500 -0.067 0.000 4.027 122 R HA -0.035 4.306 4.340 0.000 0.000 0.221 122 R C -1.959 174.307 176.300 -0.058 0.000 0.761 122 R CA 0.144 56.212 56.100 -0.055 0.000 0.678 122 R CB -0.594 29.676 30.300 -0.050 0.000 1.629 122 R HN 0.899 nan 8.270 nan 0.000 0.411 123 N N 0.173 118.847 118.700 -0.044 0.000 2.493 123 N HA 0.253 4.993 4.740 0.000 0.000 0.279 123 N C -0.977 174.519 175.510 -0.023 0.000 1.082 123 N CA -0.612 52.415 53.050 -0.038 0.000 0.963 123 N CB 1.877 40.349 38.487 -0.025 0.000 1.627 123 N HN 0.336 nan 8.380 nan 0.000 0.499 124 V N 2.203 122.104 119.914 -0.021 0.000 2.406 124 V HA 0.759 4.880 4.120 0.000 0.000 0.272 124 V C -0.123 175.970 176.094 -0.002 0.000 1.043 124 V CA 1.002 63.296 62.300 -0.010 0.000 0.915 124 V CB -0.480 31.339 31.823 -0.006 0.000 0.988 124 V HN 1.427 nan 8.190 nan 0.000 0.466 125 T N 2.476 117.032 114.554 0.004 0.000 0.554 125 T HA -0.157 4.193 4.350 0.000 0.000 0.772 125 T C -0.632 174.080 174.700 0.020 0.000 0.992 125 T CA -0.023 62.083 62.100 0.011 0.000 4.069 125 T CB -1.590 67.273 68.868 -0.008 0.000 2.299 125 T HN 1.202 nan 8.240 nan 0.000 0.397 126 N N 1.972 120.694 118.700 0.037 0.000 2.406 126 N HA 0.502 5.242 4.740 0.000 0.000 0.265 126 N C 1.543 177.096 175.510 0.072 0.000 1.203 126 N CA 0.520 53.601 53.050 0.051 0.000 0.945 126 N CB 1.107 39.628 38.487 0.058 0.000 1.165 126 N HN 0.951 nan 8.380 nan 0.000 0.485 127 A N 4.304 127.161 122.820 0.063 0.000 1.940 127 A HA -0.161 4.159 4.320 0.000 0.000 0.219 127 A C 1.845 179.531 177.584 0.170 0.000 1.176 127 A CA 1.378 53.457 52.037 0.070 0.000 0.631 127 A CB -0.211 18.822 19.000 0.055 0.000 0.814 127 A HN 0.801 nan 8.150 nan 0.000 0.446 128 E N -0.834 119.458 120.200 0.154 0.000 2.016 128 E HA -0.092 4.258 4.350 0.000 0.000 0.190 128 E C 1.515 178.232 176.600 0.196 0.000 0.985 128 E CA 1.529 58.034 56.400 0.176 0.000 0.802 128 E CB -0.314 29.442 29.700 0.093 0.000 0.762 128 E HN 0.559 nan 8.360 nan 0.000 0.448 129 T N 1.235 115.874 114.554 0.142 0.000 3.194 129 T HA 0.232 4.582 4.350 0.000 0.000 0.251 129 T C 0.431 175.233 174.700 0.169 0.000 1.132 129 T CA 0.135 62.306 62.100 0.118 0.000 1.028 129 T CB -0.036 68.878 68.868 0.076 0.000 0.976 129 T HN 0.145 nan 8.240 nan 0.000 0.535 130 A N 2.898 125.881 122.820 0.272 0.000 2.531 130 A HA 0.392 4.712 4.320 0.000 0.000 0.236 130 A C -2.090 175.732 177.584 0.395 0.000 1.062 130 A CA -1.207 51.021 52.037 0.319 0.000 0.760 130 A CB -0.164 19.017 19.000 0.303 0.000 0.995 130 A HN 0.143 nan 8.150 nan 0.000 0.501 131 P HA 0.323 nan 4.420 nan 0.000 0.266 131 P C 0.707 178.212 177.300 0.342 0.000 1.186 131 P CA 1.922 65.174 63.100 0.253 0.000 0.767 131 P CB 0.282 32.103 31.700 0.201 0.000 0.820 132 G N 0.830 109.718 108.800 0.148 0.000 2.756 132 G HA2 0.166 4.126 3.960 0.000 0.000 0.678 132 G HA3 0.166 4.126 3.960 0.000 0.000 0.678 132 G C 0.171 174.989 174.900 -0.137 0.000 1.349 132 G CA -0.664 44.495 45.100 0.098 0.000 0.847 132 G HN 0.725 nan 8.290 nan 0.000 0.548 133 G N 0.437 109.055 108.800 -0.304 0.000 2.690 133 G HA2 0.548 4.508 3.960 0.000 0.000 0.239 133 G HA3 0.548 4.508 3.960 0.000 0.000 0.239 133 G C -1.645 172.871 174.900 -0.640 0.000 1.233 133 G CA 0.104 44.983 45.100 -0.367 0.000 0.847 133 G HN 0.721 nan 8.290 nan 0.000 0.588 134 P HA 0.025 nan 4.420 nan 0.000 0.264 134 P C -1.102 175.997 177.300 -0.335 0.000 1.183 134 P CA 0.578 63.524 63.100 -0.257 0.000 0.763 134 P CB 0.208 31.841 31.700 -0.111 0.000 0.807 135 Y N 1.474 121.796 120.300 0.037 0.000 2.420 135 Y HA 0.465 5.015 4.550 0.000 0.000 0.334 135 Y C 0.977 176.872 175.900 -0.008 0.000 1.094 135 Y CA -0.961 57.156 58.100 0.028 0.000 1.126 135 Y CB 1.422 39.919 38.460 0.062 0.000 1.217 135 Y HN 0.154 nan 8.280 nan 0.000 0.462 136 I N 3.033 123.673 120.570 0.116 0.000 2.312 136 I HA 0.144 4.315 4.170 0.000 0.000 0.290 136 I C -0.546 175.562 176.117 -0.016 0.000 1.008 136 I CA -0.807 60.503 61.300 0.017 0.000 1.226 136 I CB 1.083 39.051 38.000 -0.053 0.000 1.371 136 I HN 0.333 nan 8.210 nan 0.000 0.468 137 V N 7.255 127.173 119.914 0.005 0.000 2.456 137 V HA -0.036 4.084 4.120 0.000 0.000 0.247 137 V C 1.366 177.402 176.094 -0.097 0.000 1.056 137 V CA -0.032 62.263 62.300 -0.008 0.000 1.203 137 V CB -0.875 30.967 31.823 0.031 0.000 1.185 137 V HN 0.929 nan 8.190 nan 0.000 0.477 138 G N 4.708 113.356 108.800 -0.252 0.000 2.368 138 G HA2 0.341 4.301 3.960 0.000 0.000 0.233 138 G HA3 0.341 4.301 3.960 0.000 0.000 0.233 138 G C 0.327 175.063 174.900 -0.273 0.000 1.267 138 G CA 0.522 45.297 45.100 -0.542 0.000 0.873 138 G HN 0.846 nan 8.290 nan 0.000 0.539 139 T N -2.004 112.432 114.554 -0.197 0.000 2.906 139 T HA 0.715 5.065 4.350 0.000 0.000 0.295 139 T C -0.511 174.239 174.700 0.083 0.000 1.075 139 T CA -0.699 61.422 62.100 0.035 0.000 1.005 139 T CB 2.237 71.128 68.868 0.037 0.000 1.136 139 T HN 0.895 nan 8.240 nan 0.000 0.498 140 S N 0.081 115.921 115.700 0.233 0.000 2.548 140 S HA 0.704 5.174 4.470 0.000 0.000 0.276 140 S C 0.623 175.327 174.600 0.173 0.000 1.129 140 S CA -0.186 58.172 58.200 0.262 0.000 0.931 140 S CB 0.956 64.487 63.200 0.551 0.000 1.068 140 S HN 1.310 nan 8.310 nan 0.000 0.480 141 G N 1.637 110.494 108.800 0.096 0.000 2.593 141 G HA2 0.362 4.322 3.960 0.000 0.000 0.279 141 G HA3 0.362 4.322 3.960 0.000 0.000 0.279 141 G C 0.715 175.636 174.900 0.035 0.000 1.329 141 G CA 0.592 45.718 45.100 0.043 0.000 1.036 141 G HN 1.806 nan 8.290 nan 0.000 0.555 142 S N -3.624 112.066 115.700 -0.017 0.000 2.929 142 S HA -0.256 4.214 4.470 0.000 0.000 0.271 142 S C 0.407 174.982 174.600 -0.041 0.000 1.295 142 S CA 1.187 59.354 58.200 -0.055 0.000 1.277 142 S CB -1.575 61.536 63.200 -0.147 0.000 1.557 142 S HN 1.312 nan 8.310 nan 0.000 0.666 143 c N 2.317 120.904 118.600 -0.022 0.000 3.493 143 c HA 0.418 4.988 4.570 0.000 0.000 0.228 143 c C -2.098 171.964 174.090 -0.047 0.000 1.227 143 c CA -1.234 55.051 56.329 -0.075 0.000 1.291 143 c CB 0.300 42.729 42.510 -0.135 0.000 1.820 143 c HN 0.397 nan 8.230 nan 0.000 0.547 144 P HA -0.005 nan 4.420 nan 0.000 0.272 144 P C 0.035 177.318 177.300 -0.028 0.000 1.239 144 P CA 0.587 63.672 63.100 -0.025 0.000 0.807 144 P CB 0.674 32.359 31.700 -0.024 0.000 0.951 145 N N -0.752 117.938 118.700 -0.017 0.000 2.741 145 N HA 0.116 4.857 4.740 0.000 0.000 0.310 145 N C 1.110 176.612 175.510 -0.014 0.000 1.295 145 N CA -0.467 52.574 53.050 -0.015 0.000 0.893 145 N CB 0.945 39.427 38.487 -0.008 0.000 1.247 145 N HN 0.095 nan 8.380 nan 0.000 0.596 146 V N -1.364 118.543 119.914 -0.012 0.000 2.568 146 V HA -0.059 4.061 4.120 0.000 0.000 0.253 146 V C 1.222 177.311 176.094 -0.008 0.000 1.072 146 V CA 2.068 64.362 62.300 -0.009 0.000 1.084 146 V CB -1.007 30.811 31.823 -0.008 0.000 0.676 146 V HN 0.671 nan 8.190 nan 0.000 0.469 147 T N -0.285 114.264 114.554 -0.007 0.000 3.044 147 T HA 0.280 4.630 4.350 0.000 0.000 0.260 147 T C 0.008 174.704 174.700 -0.007 0.000 1.019 147 T CA 0.131 62.227 62.100 -0.007 0.000 0.921 147 T CB -0.375 68.490 68.868 -0.006 0.000 1.053 147 T HN 0.601 nan 8.240 nan 0.000 0.533 148 N N 0.205 118.901 118.700 -0.008 0.000 4.497 148 N HA -0.055 4.685 4.740 0.000 0.000 0.341 148 N C 0.180 175.687 175.510 -0.005 0.000 1.998 148 N CA 1.230 54.275 53.050 -0.007 0.000 2.907 148 N CB -0.931 37.551 38.487 -0.007 0.000 0.374 148 N HN 0.590 nan 8.380 nan 0.000 0.762 149 G N 1.168 109.966 108.800 -0.003 0.000 2.341 149 G HA2 0.165 4.125 3.960 0.000 0.000 0.059 149 G HA3 0.165 4.125 3.960 0.000 0.000 0.059 149 G C -1.528 173.377 174.900 0.009 0.000 0.897 149 G CA -0.177 44.923 45.100 0.001 0.000 1.142 149 G HN 0.706 nan 8.290 nan 0.000 0.433 150 N N -0.094 118.617 118.700 0.019 0.000 2.397 150 N HA 0.557 5.297 4.740 0.000 0.000 0.291 150 N C -0.497 175.051 175.510 0.063 0.000 1.065 150 N CA -0.267 52.809 53.050 0.044 0.000 0.884 150 N CB 2.536 41.052 38.487 0.047 0.000 1.551 150 N HN 0.755 nan 8.380 nan 0.000 0.487 151 G N 0.618 109.461 108.800 0.072 0.000 2.432 151 G HA2 0.734 4.694 3.960 0.000 0.000 0.331 151 G HA3 0.734 4.694 3.960 0.000 0.000 0.331 151 G C -1.606 173.382 174.900 0.146 0.000 1.170 151 G CA -0.274 44.853 45.100 0.046 0.000 0.943 151 G HN 0.439 nan 8.290 nan 0.000 0.483 152 F N 1.499 121.379 119.950 -0.116 0.000 3.287 152 F HA 0.371 4.898 4.527 0.000 0.000 0.379 152 F C -0.344 175.421 175.800 -0.059 0.000 1.268 152 F CA -1.363 56.558 58.000 -0.131 0.000 1.220 152 F CB 0.469 39.533 39.000 0.106 0.000 1.687 152 F HN 0.532 nan 8.300 nan 0.000 0.648 153 F N 3.376 123.188 119.950 -0.230 0.000 1.950 153 F HA -0.273 4.254 4.527 0.000 0.000 0.126 153 F C 1.597 177.343 175.800 -0.091 0.000 0.984 153 F CA 0.625 58.495 58.000 -0.216 0.000 0.596 153 F CB -0.665 38.096 39.000 -0.400 0.000 0.680 153 F HN 0.617 nan 8.300 nan 0.000 0.750 154 A N 2.819 125.679 122.820 0.066 0.000 1.954 154 A HA -0.321 3.999 4.320 0.000 0.000 0.222 154 A C 2.217 179.808 177.584 0.011 0.000 1.199 154 A CA 2.607 54.654 52.037 0.018 0.000 0.657 154 A CB -1.056 17.914 19.000 -0.049 0.000 0.823 154 A HN 0.829 nan 8.150 nan 0.000 0.463 155 T N 0.131 114.686 114.554 0.000 0.000 2.635 155 T HA -0.209 4.142 4.350 0.000 0.000 0.265 155 T C 0.917 175.635 174.700 0.030 0.000 1.058 155 T CA 2.029 64.117 62.100 -0.020 0.000 1.162 155 T CB -0.517 68.340 68.868 -0.019 0.000 0.859 155 T HN 0.766 nan 8.240 nan 0.000 0.449 156 M N -0.947 118.709 119.600 0.093 0.000 2.572 156 M HA 0.773 5.254 4.480 0.000 0.000 0.299 156 M C -1.315 175.167 176.300 0.302 0.000 1.205 156 M CA -1.346 54.043 55.300 0.148 0.000 0.876 156 M CB 2.513 35.169 32.600 0.094 0.000 1.728 156 M HN -0.049 nan 8.290 nan 0.000 0.458 157 A N 1.440 124.399 122.820 0.232 0.000 2.274 157 A HA 0.392 4.712 4.320 0.000 0.000 0.309 157 A C -1.291 176.430 177.584 0.228 0.000 1.226 157 A CA -0.496 51.676 52.037 0.226 0.000 0.853 157 A CB 0.364 19.423 19.000 0.099 0.000 1.146 157 A HN 1.075 nan 8.150 nan 0.000 0.518 158 W N 3.987 125.200 121.300 -0.144 0.000 1.606 158 W HA 0.404 5.064 4.660 0.000 0.000 0.455 158 W C 0.510 176.888 176.519 -0.235 0.000 0.711 158 W CA -0.729 56.348 57.345 -0.446 0.000 1.876 158 W CB 0.088 28.896 29.460 -1.087 0.000 1.776 158 W HN 0.830 nan 8.180 nan 0.000 0.229 159 A N 4.058 127.009 122.820 0.218 0.000 2.770 159 A HA 0.240 4.560 4.320 0.000 0.000 0.292 159 A C -0.202 177.492 177.584 0.183 0.000 1.604 159 A CA 0.071 52.079 52.037 -0.048 0.000 1.271 159 A CB -0.421 18.192 19.000 -0.645 0.000 1.075 159 A HN 0.274 nan 8.150 nan 0.000 0.573 160 V N 5.903 125.857 119.914 0.066 0.000 2.406 160 V HA 0.315 4.435 4.120 0.000 0.000 0.272 160 V C -2.029 174.185 176.094 0.200 0.000 1.043 160 V CA -1.378 60.912 62.300 -0.017 0.000 0.915 160 V CB 1.417 32.917 31.823 -0.539 0.000 0.988 160 V HN 0.740 nan 8.190 nan 0.000 0.466 161 P HA 0.315 nan 4.420 nan 0.000 0.297 161 P C -0.701 176.611 177.300 0.021 0.000 1.331 161 P CA -0.768 62.432 63.100 0.168 0.000 0.803 161 P CB 0.745 32.587 31.700 0.235 0.000 0.929 162 K N 2.468 122.846 120.400 -0.037 0.000 2.219 162 K HA 0.197 4.517 4.320 0.000 0.000 0.258 162 K C 0.237 176.806 176.600 -0.051 0.000 1.008 162 K CA -0.606 55.652 56.287 -0.049 0.000 0.928 162 K CB 0.052 32.519 32.500 -0.055 0.000 0.983 162 K HN 0.268 nan 8.250 nan 0.000 0.484 163 N N 1.372 120.051 118.700 -0.036 0.000 2.621 163 N HA -0.152 4.588 4.740 0.000 0.000 0.269 163 N C -1.536 173.974 175.510 -0.001 0.000 1.154 163 N CA 0.534 53.569 53.050 -0.025 0.000 0.696 163 N CB -0.761 37.703 38.487 -0.039 0.000 0.878 163 N HN 0.697 nan 8.380 nan 0.000 0.550 164 K N 1.688 122.097 120.400 0.015 0.000 2.336 164 K HA 0.246 4.566 4.320 0.000 0.000 0.290 164 K C -0.232 176.403 176.600 0.059 0.000 1.067 164 K CA 0.247 56.565 56.287 0.052 0.000 0.962 164 K CB 0.569 33.094 32.500 0.042 0.000 1.008 164 K HN 0.349 nan 8.250 nan 0.000 0.467 165 T N 0.914 115.515 114.554 0.078 0.000 2.942 165 T HA 0.360 4.710 4.350 0.000 0.000 0.327 165 T C -0.890 173.854 174.700 0.073 0.000 1.360 165 T CA -0.812 61.325 62.100 0.060 0.000 1.055 165 T CB 1.620 70.505 68.868 0.029 0.000 1.261 165 T HN 0.598 nan 8.240 nan 0.000 0.485 166 A N 1.927 124.780 122.820 0.055 0.000 2.466 166 A HA 0.610 4.931 4.320 0.000 0.000 0.238 166 A C 0.143 177.737 177.584 0.016 0.000 1.074 166 A CA 0.095 52.155 52.037 0.040 0.000 0.774 166 A CB -0.007 19.009 19.000 0.026 0.000 1.015 166 A HN 0.730 nan 8.150 nan 0.000 0.498 167 T N 2.883 117.434 114.554 -0.004 0.000 2.928 167 T HA 0.315 4.665 4.350 0.000 0.000 0.296 167 T C -0.525 174.134 174.700 -0.068 0.000 1.000 167 T CA -0.794 61.288 62.100 -0.030 0.000 0.989 167 T CB 0.949 69.804 68.868 -0.022 0.000 1.005 167 T HN 0.663 nan 8.240 nan 0.000 0.442 168 N N 3.285 121.943 118.700 -0.070 0.000 2.479 168 N HA 0.223 4.963 4.740 0.000 0.000 0.257 168 N C -2.535 172.897 175.510 -0.130 0.000 1.232 168 N CA -1.484 51.514 53.050 -0.087 0.000 0.920 168 N CB 0.162 38.608 38.487 -0.067 0.000 1.105 168 N HN 0.309 nan 8.380 nan 0.000 0.444 169 P HA -0.065 nan 4.420 nan 0.000 0.259 169 P C -0.510 176.652 177.300 -0.229 0.000 1.155 169 P CA 0.658 63.640 63.100 -0.196 0.000 0.759 169 P CB 0.323 31.943 31.700 -0.134 0.000 0.753 170 L N 2.973 123.948 121.223 -0.413 0.000 2.331 170 L HA 0.504 4.844 4.340 0.000 0.000 0.275 170 L C 0.551 177.187 176.870 -0.390 0.000 1.022 170 L CA -0.418 54.158 54.840 -0.439 0.000 0.812 170 L CB 1.554 43.241 42.059 -0.620 0.000 1.257 170 L HN 0.179 nan 8.230 nan 0.000 0.435 171 T N 1.603 116.094 114.554 -0.105 0.000 2.770 171 T HA 0.519 4.870 4.350 0.000 0.000 0.283 171 T C 0.007 174.818 174.700 0.185 0.000 0.988 171 T CA -0.470 61.667 62.100 0.061 0.000 0.957 171 T CB 1.635 70.518 68.868 0.024 0.000 0.930 171 T HN 0.183 nan 8.240 nan 0.000 0.443 172 V N 2.557 122.654 119.914 0.304 0.000 2.997 172 V HA 0.451 4.571 4.120 0.000 0.000 0.311 172 V C 0.476 176.607 176.094 0.062 0.000 1.066 172 V CA -0.772 61.629 62.300 0.168 0.000 1.039 172 V CB 1.712 33.582 31.823 0.078 0.000 1.081 172 V HN 0.919 nan 8.190 nan 0.000 0.467 173 E N 1.307 121.529 120.200 0.037 0.000 2.873 173 E HA 0.328 4.678 4.350 0.000 0.000 0.232 173 E C -1.344 175.264 176.600 0.014 0.000 1.123 173 E CA -0.408 56.004 56.400 0.020 0.000 0.809 173 E CB 1.340 31.057 29.700 0.029 0.000 1.366 173 E HN 0.515 nan 8.360 nan 0.000 0.400 174 V N 6.041 125.951 119.914 -0.007 0.000 2.420 174 V HA 0.072 4.192 4.120 0.000 0.000 0.274 174 V C -1.698 174.420 176.094 0.040 0.000 1.003 174 V CA -0.618 61.683 62.300 0.002 0.000 1.092 174 V CB -0.493 31.317 31.823 -0.022 0.000 1.002 174 V HN 0.575 nan 8.190 nan 0.000 0.473 175 P HA 0.092 nan 4.420 nan 0.000 0.277 175 P C 0.369 177.752 177.300 0.139 0.000 1.271 175 P CA -0.382 62.769 63.100 0.085 0.000 0.795 175 P CB 1.115 32.853 31.700 0.063 0.000 1.101 176 Y N 1.317 121.627 120.300 0.016 0.000 2.049 176 Y HA -0.166 4.384 4.550 0.000 0.000 0.277 176 Y C 2.126 178.036 175.900 0.016 0.000 1.143 176 Y CA 1.396 59.508 58.100 0.019 0.000 1.115 176 Y CB -0.815 37.657 38.460 0.019 0.000 0.975 176 Y HN 0.312 nan 8.280 nan 0.000 0.487 177 I N -2.384 118.062 120.570 -0.206 0.000 4.610 177 I HA -0.400 3.770 4.170 0.000 0.000 0.138 177 I C 0.051 175.922 176.117 -0.411 0.000 1.609 177 I CA 0.691 61.841 61.300 -0.249 0.000 1.264 177 I CB -1.612 36.311 38.000 -0.129 0.000 2.286 177 I HN 0.283 nan 8.210 nan 0.000 0.199 178 c N 1.255 119.343 118.600 -0.854 0.000 2.325 178 c HA 0.553 5.123 4.570 0.000 0.000 0.370 178 c C 1.090 174.932 174.090 -0.413 0.000 1.217 178 c CA -0.190 55.788 56.329 -0.586 0.000 2.254 178 c CB 1.337 43.537 42.510 -0.517 0.000 2.282 178 c HN 0.357 nan 8.230 nan 0.000 0.564 179 T N 2.335 116.775 114.554 -0.190 0.000 2.899 179 T HA 0.353 4.703 4.350 0.000 0.000 0.284 179 T C 0.046 174.741 174.700 -0.009 0.000 1.004 179 T CA -0.111 61.943 62.100 -0.078 0.000 1.043 179 T CB 0.515 69.356 68.868 -0.045 0.000 1.013 179 T HN 0.727 nan 8.240 nan 0.000 0.518 180 K N 0.226 120.646 120.400 0.034 0.000 1.682 180 K HA -0.153 4.167 4.320 0.000 0.000 0.585 180 K C 0.934 177.612 176.600 0.130 0.000 1.828 180 K CA 1.159 57.486 56.287 0.067 0.000 0.967 180 K CB -1.390 31.140 32.500 0.050 0.000 1.624 180 K HN 0.958 nan 8.250 nan 0.000 0.656 181 G N 1.568 110.437 108.800 0.115 0.000 3.639 181 G HA2 0.239 4.199 3.960 0.000 0.000 0.279 181 G HA3 0.239 4.199 3.960 0.000 0.000 0.279 181 G C 0.216 175.203 174.900 0.144 0.000 1.312 181 G CA -0.017 45.163 45.100 0.133 0.000 1.355 181 G HN 0.324 nan 8.290 nan 0.000 0.595 182 E N 0.241 120.538 120.200 0.162 0.000 2.397 182 E HA 0.199 4.549 4.350 0.000 0.000 0.254 182 E C -0.530 176.175 176.600 0.175 0.000 1.231 182 E CA -0.373 56.096 56.400 0.117 0.000 0.954 182 E CB 0.750 30.480 29.700 0.050 0.000 1.024 182 E HN 0.092 nan 8.360 nan 0.000 0.481 183 D N 0.647 121.088 120.400 0.067 0.000 2.277 183 D HA 0.128 4.768 4.640 0.000 0.000 0.250 183 D C -0.702 175.655 176.300 0.095 0.000 1.032 183 D CA -0.259 53.800 54.000 0.098 0.000 0.947 183 D CB 1.184 42.010 40.800 0.043 0.000 1.159 183 D HN 0.178 nan 8.370 nan 0.000 0.460 184 Q N 1.106 121.015 119.800 0.183 0.000 2.333 184 Q HA 0.460 4.800 4.340 0.000 0.000 0.267 184 Q C -1.063 175.030 176.000 0.154 0.000 1.012 184 Q CA -0.597 55.303 55.803 0.162 0.000 0.824 184 Q CB 1.334 30.207 28.738 0.225 0.000 1.290 184 Q HN 0.438 nan 8.270 nan 0.000 0.449 185 I N 3.793 124.462 120.570 0.165 0.000 2.371 185 I HA 0.204 4.375 4.170 0.000 0.000 0.282 185 I C -0.294 175.988 176.117 0.276 0.000 1.031 185 I CA -0.352 61.066 61.300 0.197 0.000 1.180 185 I CB 1.613 39.653 38.000 0.067 0.000 1.336 185 I HN 0.501 nan 8.210 nan 0.000 0.467 186 T N 5.562 120.273 114.554 0.262 0.000 2.897 186 T HA 0.431 4.781 4.350 0.000 0.000 0.294 186 T C 0.086 174.988 174.700 0.336 0.000 1.004 186 T CA -0.370 61.881 62.100 0.251 0.000 1.106 186 T CB 1.794 70.785 68.868 0.206 0.000 0.949 186 T HN 0.174 nan 8.240 nan 0.000 0.520 187 V N 4.597 124.682 119.914 0.286 0.000 2.680 187 V HA 0.779 4.899 4.120 0.000 0.000 0.309 187 V C -0.516 175.745 176.094 0.279 0.000 1.052 187 V CA -0.842 61.609 62.300 0.251 0.000 0.908 187 V CB 1.597 33.501 31.823 0.134 0.000 1.001 187 V HN 1.011 nan 8.190 nan 0.000 0.431 188 W N 2.310 123.576 121.300 -0.058 0.000 2.826 188 W HA 0.872 5.532 4.660 0.001 0.000 0.410 188 W C -0.373 176.030 176.519 -0.194 0.000 1.128 188 W CA -0.366 56.914 57.345 -0.107 0.000 1.176 188 W CB 1.075 30.494 29.460 -0.068 0.000 1.475 188 W HN 1.028 nan 8.180 nan 0.000 0.588 189 G N 0.167 108.862 108.800 -0.176 0.000 2.341 189 G HA2 0.626 4.587 3.960 0.000 0.000 0.299 189 G HA3 0.626 4.587 3.960 0.000 0.000 0.299 189 G C -2.382 172.351 174.900 -0.278 0.000 1.274 189 G CA -0.499 44.247 45.100 -0.590 0.000 0.853 189 G HN 1.191 nan 8.290 nan 0.000 0.493 190 F N -0.815 118.742 119.950 -0.655 0.000 2.588 190 F HA 0.722 5.249 4.527 0.000 0.000 0.314 190 F C -0.667 174.837 175.800 -0.493 0.000 1.134 190 F CA -1.279 56.334 58.000 -0.646 0.000 0.961 190 F CB 1.656 39.837 39.000 -1.365 0.000 1.239 190 F HN 0.727 nan 8.300 nan 0.000 0.448 191 H N 2.122 120.941 119.070 -0.418 0.000 2.525 191 H HA 0.630 5.186 4.556 0.000 0.000 0.339 191 H C -1.302 173.993 175.328 -0.055 0.000 1.109 191 H CA 0.185 55.958 56.048 -0.459 0.000 1.352 191 H CB 1.878 31.136 29.762 -0.841 0.000 1.461 191 H HN 0.823 nan 8.280 nan 0.000 0.533 192 S N 3.035 118.319 115.700 -0.694 0.000 2.595 192 S HA 0.383 4.853 4.470 0.000 0.000 0.281 192 S C -1.365 173.024 174.600 -0.352 0.000 1.117 192 S CA -0.716 57.357 58.200 -0.211 0.000 0.873 192 S CB 1.966 65.263 63.200 0.161 0.000 1.108 192 S HN 0.863 nan 8.310 nan 0.000 0.477 193 D N 0.295 120.851 120.400 0.261 0.000 2.677 193 D HA 0.321 4.961 4.640 0.000 0.000 0.298 193 D C -1.554 175.045 176.300 0.498 0.000 1.250 193 D CA -0.321 53.930 54.000 0.419 0.000 0.888 193 D CB 1.995 43.085 40.800 0.483 0.000 1.397 193 D HN 0.517 nan 8.370 nan 0.000 0.461 194 D N 0.005 120.650 120.400 0.409 0.000 2.361 194 D HA 0.044 4.684 4.640 0.000 0.000 0.239 194 D C 0.928 177.339 176.300 0.185 0.000 1.200 194 D CA 0.298 54.435 54.000 0.228 0.000 0.915 194 D CB 0.924 41.832 40.800 0.179 0.000 1.170 194 D HN 0.247 nan 8.370 nan 0.000 0.444 195 E N 0.044 120.313 120.200 0.116 0.000 2.095 195 E HA -0.243 4.107 4.350 0.000 0.000 0.212 195 E C 1.901 178.574 176.600 0.122 0.000 1.044 195 E CA 2.666 59.130 56.400 0.105 0.000 0.857 195 E CB -0.427 29.313 29.700 0.066 0.000 0.764 195 E HN 0.529 nan 8.360 nan 0.000 0.462 196 T N 0.052 114.671 114.554 0.108 0.000 2.737 196 T HA -0.165 4.185 4.350 0.000 0.000 0.265 196 T C 1.885 176.654 174.700 0.115 0.000 1.038 196 T CA 1.417 63.575 62.100 0.096 0.000 1.144 196 T CB -0.257 68.658 68.868 0.077 0.000 0.866 196 T HN 0.013 nan 8.240 nan 0.000 0.434 197 Q N 0.144 120.032 119.800 0.147 0.000 2.230 197 Q HA 0.145 4.485 4.340 0.000 0.000 0.202 197 Q C 2.088 178.206 176.000 0.197 0.000 0.963 197 Q CA 0.891 56.790 55.803 0.160 0.000 0.866 197 Q CB -0.365 28.497 28.738 0.208 0.000 0.931 197 Q HN 0.399 nan 8.270 nan 0.000 0.452 198 M N -1.387 118.372 119.600 0.265 0.000 2.099 198 M HA -0.107 4.373 4.480 0.000 0.000 0.262 198 M C 1.661 178.145 176.300 0.306 0.000 1.067 198 M CA 1.252 56.783 55.300 0.386 0.000 1.124 198 M CB -0.232 32.580 32.600 0.354 0.000 1.353 198 M HN 0.063 nan 8.290 nan 0.000 0.410 199 V N 0.099 120.129 119.914 0.193 0.000 2.407 199 V HA -0.293 3.827 4.120 0.000 0.000 0.248 199 V C 2.279 178.424 176.094 0.086 0.000 1.055 199 V CA 1.727 64.110 62.300 0.138 0.000 1.049 199 V CB -0.829 31.053 31.823 0.098 0.000 0.662 199 V HN 0.456 nan 8.190 nan 0.000 0.455 200 K N -0.019 120.415 120.400 0.057 0.000 1.978 200 K HA -0.170 4.150 4.320 0.000 0.000 0.214 200 K C 2.061 178.615 176.600 -0.076 0.000 1.049 200 K CA 1.860 58.147 56.287 -0.001 0.000 0.939 200 K CB -0.381 32.119 32.500 0.000 0.000 0.721 200 K HN 0.374 nan 8.250 nan 0.000 0.441 201 L N -0.574 120.540 121.223 -0.181 0.000 2.072 201 L HA -0.059 4.281 4.340 0.000 0.000 0.205 201 L C 0.429 177.007 176.870 -0.486 0.000 1.079 201 L CA 0.693 55.257 54.840 -0.461 0.000 0.752 201 L CB -0.353 41.234 42.059 -0.786 0.000 0.906 201 L HN 0.122 nan 8.230 nan 0.000 0.436 202 Y N -1.138 119.228 120.300 0.109 0.000 2.462 202 Y HA 0.587 5.137 4.550 0.000 0.000 0.346 202 Y C 0.728 176.688 175.900 0.100 0.000 0.976 202 Y CA -1.531 56.642 58.100 0.121 0.000 1.044 202 Y CB 0.978 39.550 38.460 0.187 0.000 1.230 202 Y HN -0.158 nan 8.280 nan 0.000 0.455 203 G N 1.759 110.696 108.800 0.229 0.000 3.102 203 G HA2 0.364 4.324 3.960 0.000 0.000 0.264 203 G HA3 0.364 4.324 3.960 0.000 0.000 0.264 203 G C -0.892 174.091 174.900 0.139 0.000 0.788 203 G CA 0.363 45.550 45.100 0.144 0.000 2.029 203 G HN 0.570 nan 8.290 nan 0.000 0.608 204 D N -0.870 119.631 120.400 0.169 0.000 2.738 204 D HA 0.199 4.839 4.640 0.000 0.000 0.229 204 D C -0.514 175.881 176.300 0.159 0.000 1.200 204 D CA -0.527 53.553 54.000 0.133 0.000 0.746 204 D CB 1.056 41.920 40.800 0.107 0.000 1.597 204 D HN -0.098 nan 8.370 nan 0.000 0.471 205 S N 1.902 117.674 115.700 0.119 0.000 2.835 205 S HA 0.263 4.734 4.470 0.000 0.000 0.248 205 S C -0.603 174.055 174.600 0.095 0.000 1.070 205 S CA -0.499 57.777 58.200 0.126 0.000 1.090 205 S CB -0.240 63.025 63.200 0.108 0.000 0.978 205 S HN 0.424 nan 8.310 nan 0.000 0.510 206 K N 0.135 120.584 120.400 0.081 0.000 2.395 206 K HA 0.702 5.022 4.320 0.000 0.000 0.247 206 K C -3.273 173.360 176.600 0.056 0.000 0.973 206 K CA -2.441 53.880 56.287 0.057 0.000 0.828 206 K CB 0.659 33.180 32.500 0.035 0.000 1.272 206 K HN -0.151 nan 8.250 nan 0.000 0.439 207 P HA -0.106 nan 4.420 nan 0.000 0.259 207 P C -1.050 176.250 177.300 0.000 0.000 1.163 207 P CA 0.454 63.584 63.100 0.050 0.000 0.760 207 P CB 0.336 32.058 31.700 0.037 0.000 0.762 208 Q N 2.914 122.712 119.800 -0.002 0.000 2.282 208 Q HA 0.337 4.677 4.340 0.000 0.000 0.260 208 Q C -0.044 175.701 176.000 -0.425 0.000 0.964 208 Q CA -0.546 55.142 55.803 -0.192 0.000 0.880 208 Q CB 2.238 30.912 28.738 -0.107 0.000 1.286 208 Q HN 0.398 nan 8.270 nan 0.000 0.445 209 K N 1.969 121.995 120.400 -0.623 0.000 2.138 209 K HA 0.658 4.978 4.320 0.000 0.000 0.263 209 K C -0.783 175.282 176.600 -0.892 0.000 0.965 209 K CA -0.387 55.586 56.287 -0.524 0.000 0.868 209 K CB 1.067 33.470 32.500 -0.161 0.000 1.083 209 K HN 0.334 nan 8.250 nan 0.000 0.443 210 F N 0.065 119.930 119.950 -0.142 0.000 2.573 210 F HA 0.284 4.811 4.527 0.000 0.000 0.316 210 F C -0.420 175.537 175.800 0.261 0.000 1.148 210 F CA -0.781 57.262 58.000 0.072 0.000 0.940 210 F CB 2.440 41.465 39.000 0.040 0.000 1.214 210 F HN 0.298 nan 8.300 nan 0.000 0.448 211 T N 0.907 115.723 114.554 0.436 0.000 2.881 211 T HA 0.622 4.972 4.350 0.000 0.000 0.290 211 T C -0.675 174.158 174.700 0.220 0.000 1.000 211 T CA -0.987 61.336 62.100 0.372 0.000 0.978 211 T CB 1.661 70.690 68.868 0.268 0.000 0.997 211 T HN 0.599 nan 8.240 nan 0.000 0.443 212 S N 1.275 117.111 115.700 0.227 0.000 2.566 212 S HA 0.856 5.326 4.470 0.000 0.000 0.298 212 S C -0.625 174.025 174.600 0.085 0.000 1.083 212 S CA -0.867 57.386 58.200 0.087 0.000 0.978 212 S CB 2.065 65.355 63.200 0.149 0.000 1.073 212 S HN 0.602 nan 8.310 nan 0.000 0.491 213 S N 0.628 116.348 115.700 0.033 0.000 2.672 213 S HA 0.763 5.234 4.470 0.000 0.000 0.291 213 S C -1.024 173.595 174.600 0.032 0.000 1.145 213 S CA -0.259 57.962 58.200 0.035 0.000 1.013 213 S CB 0.659 63.870 63.200 0.018 0.000 1.017 213 S HN 1.663 nan 8.310 nan 0.000 0.487 214 A N 4.135 126.983 122.820 0.047 0.000 2.488 214 A HA 0.636 4.956 4.320 0.000 0.000 0.295 214 A C -0.061 177.551 177.584 0.046 0.000 1.045 214 A CA -0.567 51.500 52.037 0.050 0.000 0.703 214 A CB 0.414 19.460 19.000 0.077 0.000 1.271 214 A HN 1.632 nan 8.150 nan 0.000 0.400 215 N N 1.071 119.791 118.700 0.034 0.000 2.699 215 N HA -0.095 4.645 4.740 0.000 0.000 0.256 215 N C 1.041 176.564 175.510 0.022 0.000 0.993 215 N CA 1.575 54.641 53.050 0.026 0.000 0.759 215 N CB -1.338 37.169 38.487 0.033 0.000 0.906 215 N HN 2.524 nan 8.380 nan 0.000 0.541 216 G N -2.832 105.978 108.800 0.018 0.000 2.189 216 G HA2 -0.316 3.644 3.960 0.000 0.000 0.267 216 G HA3 -0.316 3.644 3.960 0.000 0.000 0.267 216 G C 0.068 174.977 174.900 0.016 0.000 0.975 216 G CA 0.398 45.505 45.100 0.013 0.000 0.644 216 G HN 0.897 nan 8.290 nan 0.000 0.537 217 V N 0.993 120.922 119.914 0.025 0.000 2.370 217 V HA 0.713 4.833 4.120 0.000 0.000 0.279 217 V C 0.547 176.662 176.094 0.035 0.000 1.029 217 V CA 0.078 62.394 62.300 0.026 0.000 0.870 217 V CB 1.507 33.348 31.823 0.030 0.000 0.984 217 V HN 0.549 nan 8.190 nan 0.000 0.451 218 T N 3.107 117.676 114.554 0.025 0.000 2.824 218 T HA 0.709 5.059 4.350 0.000 0.000 0.280 218 T C -0.136 174.582 174.700 0.030 0.000 0.995 218 T CA -0.030 62.090 62.100 0.034 0.000 1.009 218 T CB 1.402 70.278 68.868 0.013 0.000 0.955 218 T HN 1.035 nan 8.240 nan 0.000 0.452 219 T N 1.636 116.227 114.554 0.061 0.000 2.906 219 T HA 0.614 4.964 4.350 0.000 0.000 0.295 219 T C -1.255 173.445 174.700 -0.000 0.000 1.061 219 T CA -0.800 61.287 62.100 -0.022 0.000 1.000 219 T CB 1.623 70.485 68.868 -0.010 0.000 1.103 219 T HN 0.843 nan 8.240 nan 0.000 0.486 220 H N 0.762 119.626 119.070 -0.343 0.000 2.856 220 H HA 0.605 5.161 4.556 0.000 0.000 0.355 220 H C -2.105 172.997 175.328 -0.377 0.000 1.079 220 H CA -0.747 55.172 56.048 -0.216 0.000 1.240 220 H CB 1.099 30.803 29.762 -0.096 0.000 1.701 220 H HN 0.730 nan 8.280 nan 0.000 0.527 221 Y N 2.783 122.864 120.300 -0.365 0.000 2.536 221 Y HA 0.619 5.169 4.550 0.000 0.000 0.347 221 Y C -0.761 174.909 175.900 -0.382 0.000 1.000 221 Y CA -1.116 56.843 58.100 -0.235 0.000 1.051 221 Y CB 2.224 40.651 38.460 -0.053 0.000 1.259 221 Y HN 0.371 nan 8.280 nan 0.000 0.468 222 V N 1.828 121.742 119.914 0.000 0.000 2.525 222 V HA 0.338 4.458 4.120 0.000 0.000 0.299 222 V C -0.400 175.781 176.094 0.145 0.000 1.034 222 V CA -1.110 61.183 62.300 -0.011 0.000 0.863 222 V CB 1.640 33.457 31.823 -0.011 0.000 0.999 222 V HN 0.883 nan 8.190 nan 0.000 0.423 223 S N 4.038 119.848 115.700 0.184 0.000 2.593 223 S HA 0.431 4.902 4.470 0.000 0.000 0.269 223 S C -0.343 174.417 174.600 0.267 0.000 1.334 223 S CA -0.298 58.134 58.200 0.386 0.000 1.015 223 S CB 1.245 64.718 63.200 0.455 0.000 0.912 223 S HN 0.815 nan 8.310 nan 0.000 0.541 224 Q N 0.768 120.755 119.800 0.313 0.000 2.274 224 Q HA 0.542 4.882 4.340 0.000 0.000 0.260 224 Q C -0.003 176.100 176.000 0.172 0.000 0.974 224 Q CA -0.649 55.268 55.803 0.189 0.000 0.876 224 Q CB 1.278 30.124 28.738 0.181 0.000 1.297 224 Q HN 0.880 nan 8.270 nan 0.000 0.446 225 I N 1.344 121.893 120.570 -0.036 0.000 2.947 225 I HA 0.269 4.439 4.170 0.000 0.000 0.263 225 I C 0.999 176.877 176.117 -0.398 0.000 1.130 225 I CA 0.270 61.542 61.300 -0.047 0.000 1.448 225 I CB 0.606 38.623 38.000 0.028 0.000 1.222 225 I HN 0.675 nan 8.210 nan 0.000 0.453 226 G N -0.714 107.833 108.800 -0.423 0.000 2.521 226 G HA2 0.432 4.392 3.960 0.000 0.000 0.323 226 G HA3 0.432 4.392 3.960 0.000 0.000 0.323 226 G C 0.342 174.881 174.900 -0.602 0.000 1.211 226 G CA -0.085 44.754 45.100 -0.436 0.000 0.979 226 G HN 0.410 nan 8.290 nan 0.000 0.490 227 G N -0.748 107.836 108.800 -0.359 0.000 2.357 227 G HA2 -0.233 3.727 3.960 0.000 0.000 0.282 227 G HA3 -0.233 3.727 3.960 0.000 0.000 0.282 227 G C 0.143 174.923 174.900 -0.200 0.000 0.910 227 G CA 0.226 45.205 45.100 -0.202 0.000 1.267 227 G HN 0.482 nan 8.290 nan 0.000 0.476 228 F N 0.320 120.282 119.950 0.021 0.000 2.490 228 F HA 0.374 4.901 4.527 0.000 0.000 0.336 228 F C -0.853 174.953 175.800 0.010 0.000 1.178 228 F CA -1.735 56.272 58.000 0.011 0.000 1.301 228 F CB 0.358 39.364 39.000 0.010 0.000 1.175 228 F HN 0.098 nan 8.300 nan 0.000 0.593 229 P HA 0.033 nan 4.420 nan 0.000 0.275 229 P C -0.847 176.512 177.300 0.097 0.000 1.227 229 P CA -0.424 62.746 63.100 0.117 0.000 0.781 229 P CB 0.378 32.132 31.700 0.090 0.000 0.906 230 N N 2.780 121.521 118.700 0.068 0.000 2.211 230 N HA -0.113 4.627 4.740 0.000 0.000 0.283 230 N C 0.041 175.579 175.510 0.046 0.000 1.393 230 N CA 0.554 53.635 53.050 0.052 0.000 0.954 230 N CB -0.301 38.209 38.487 0.038 0.000 1.349 230 N HN 0.421 nan 8.380 nan 0.000 0.491 231 Q N 0.516 120.342 119.800 0.043 0.000 2.658 231 Q HA 0.182 4.522 4.340 0.000 0.000 0.367 231 Q C -0.455 175.562 176.000 0.027 0.000 1.107 231 Q CA 0.295 56.113 55.803 0.026 0.000 1.128 231 Q CB 0.146 28.887 28.738 0.007 0.000 1.099 231 Q HN 0.495 nan 8.270 nan 0.000 0.418 232 A N 2.285 125.128 122.820 0.039 0.000 2.606 232 A HA 0.448 4.768 4.320 0.000 0.000 0.293 232 A C -0.680 176.953 177.584 0.081 0.000 1.082 232 A CA -0.544 51.521 52.037 0.047 0.000 0.685 232 A CB 1.293 20.320 19.000 0.045 0.000 1.284 232 A HN 0.865 nan 8.150 nan 0.000 0.408 233 E N 0.015 120.253 120.200 0.064 0.000 2.297 233 E HA -0.232 4.118 4.350 0.000 0.000 0.228 233 E C -0.288 176.375 176.600 0.106 0.000 1.213 233 E CA 1.432 57.884 56.400 0.086 0.000 0.712 233 E CB -1.037 28.731 29.700 0.114 0.000 1.202 233 E HN 0.776 nan 8.360 nan 0.000 0.376 234 D N -1.849 118.582 120.400 0.051 0.000 2.846 234 D HA 0.405 5.045 4.640 0.000 0.000 0.273 234 D C 0.703 177.003 176.300 -0.001 0.000 1.145 234 D CA -0.490 53.524 54.000 0.023 0.000 1.091 234 D CB 0.535 41.328 40.800 -0.011 0.000 1.364 234 D HN 0.030 nan 8.370 nan 0.000 0.613 235 E N -1.347 118.835 120.200 -0.031 0.000 2.907 235 E HA 0.417 4.767 4.350 0.000 0.000 0.197 235 E C -0.037 176.538 176.600 -0.042 0.000 1.150 235 E CA -0.234 56.146 56.400 -0.033 0.000 1.134 235 E CB 0.857 30.534 29.700 -0.038 0.000 2.214 235 E HN 0.528 nan 8.360 nan 0.000 0.541 236 G N 0.705 109.467 108.800 -0.063 0.000 3.317 236 G HA2 0.422 4.383 3.960 0.000 0.000 0.308 236 G HA3 0.422 4.383 3.960 0.000 0.000 0.308 236 G C -0.401 174.455 174.900 -0.073 0.000 1.535 236 G CA -0.494 44.573 45.100 -0.055 0.000 0.788 236 G HN 0.272 nan 8.290 nan 0.000 0.478 237 L N 0.723 121.898 121.223 -0.080 0.000 3.601 237 L HA -0.105 4.235 4.340 0.000 0.000 0.469 237 L C -1.376 175.444 176.870 -0.084 0.000 1.294 237 L CA -0.018 54.781 54.840 -0.068 0.000 0.829 237 L CB -0.147 41.893 42.059 -0.032 0.000 1.628 237 L HN 0.507 nan 8.230 nan 0.000 0.868 238 P HA 0.080 nan 4.420 nan 0.000 0.227 238 P C 0.768 177.999 177.300 -0.115 0.000 1.801 238 P CA -0.259 62.747 63.100 -0.155 0.000 0.971 238 P CB 0.703 32.196 31.700 -0.346 0.000 1.653 239 Q N 1.276 121.042 119.800 -0.057 0.000 2.439 239 Q HA -0.153 4.187 4.340 0.000 0.000 0.211 239 Q C 1.681 177.731 176.000 0.083 0.000 0.978 239 Q CA 1.792 57.590 55.803 -0.007 0.000 0.897 239 Q CB -0.581 28.163 28.738 0.011 0.000 0.956 239 Q HN 0.274 nan 8.270 nan 0.000 0.483 240 S N -1.350 114.418 115.700 0.114 0.000 2.380 240 S HA -0.072 4.398 4.470 0.000 0.000 0.229 240 S C 1.059 175.818 174.600 0.265 0.000 1.043 240 S CA 0.811 59.133 58.200 0.203 0.000 1.038 240 S CB -0.628 62.693 63.200 0.203 0.000 0.872 240 S HN 0.564 nan 8.310 nan 0.000 0.456 241 G N -0.316 108.573 108.800 0.149 0.000 2.818 241 G HA2 0.763 4.723 3.960 0.000 0.000 0.286 241 G HA3 0.763 4.723 3.960 0.000 0.000 0.286 241 G C -1.166 173.600 174.900 -0.224 0.000 1.364 241 G CA -1.184 43.825 45.100 -0.152 0.000 0.938 241 G HN 0.287 nan 8.290 nan 0.000 0.490 242 R N -1.690 118.442 120.500 -0.615 0.000 2.817 242 R HA 0.650 4.990 4.340 0.000 0.000 0.268 242 R C -1.041 174.963 176.300 -0.493 0.000 1.027 242 R CA -0.663 55.226 56.100 -0.351 0.000 0.928 242 R CB 2.067 32.017 30.300 -0.583 0.000 1.228 242 R HN 0.421 nan 8.270 nan 0.000 0.469 243 I N 1.351 121.662 120.570 -0.431 0.000 2.406 243 I HA 0.396 4.566 4.170 0.000 0.000 0.290 243 I C -0.679 175.010 176.117 -0.713 0.000 0.999 243 I CA -1.078 59.840 61.300 -0.636 0.000 1.124 243 I CB 2.018 39.670 38.000 -0.581 0.000 1.289 243 I HN 0.146 nan 8.210 nan 0.000 0.441 244 V N 7.268 126.562 119.914 -1.033 0.000 2.407 244 V HA 0.416 4.536 4.120 0.000 0.000 0.278 244 V C 0.041 175.478 176.094 -1.096 0.000 1.037 244 V CA -0.541 61.119 62.300 -1.066 0.000 0.900 244 V CB 1.609 32.639 31.823 -1.322 0.000 0.983 244 V HN 0.397 nan 8.190 nan 0.000 0.459 245 V N 3.745 123.167 119.914 -0.821 0.000 2.769 245 V HA 0.682 4.803 4.120 0.000 0.000 0.312 245 V C -0.739 174.938 176.094 -0.695 0.000 1.061 245 V CA -0.477 61.360 62.300 -0.771 0.000 0.931 245 V CB 2.239 33.685 31.823 -0.629 0.000 1.010 245 V HN 0.993 nan 8.190 nan 0.000 0.433 246 D N 0.871 120.782 120.400 -0.814 0.000 2.570 246 D HA 0.563 5.203 4.640 0.000 0.000 0.244 246 D C -1.350 174.741 176.300 -0.348 0.000 1.178 246 D CA -0.389 53.248 54.000 -0.606 0.000 0.881 246 D CB 2.185 42.541 40.800 -0.739 0.000 1.453 246 D HN 0.547 nan 8.370 nan 0.000 0.447 247 Y N 0.091 120.331 120.300 -0.100 0.000 2.598 247 Y HA 0.794 5.344 4.550 0.000 0.000 0.340 247 Y C -1.162 174.871 175.900 0.220 0.000 1.038 247 Y CA -1.268 56.882 58.100 0.083 0.000 1.100 247 Y CB 1.585 40.073 38.460 0.047 0.000 1.281 247 Y HN 0.317 nan 8.280 nan 0.000 0.488 248 M N 3.186 123.084 119.600 0.498 0.000 2.213 248 M HA 0.483 4.963 4.480 0.000 0.000 0.286 248 M C -2.126 174.381 176.300 0.345 0.000 1.008 248 M CA -0.752 54.763 55.300 0.358 0.000 0.937 248 M CB 1.919 34.714 32.600 0.325 0.000 1.600 248 M HN 0.651 nan 8.290 nan 0.000 0.450 249 V N 5.057 125.150 119.914 0.299 0.000 2.348 249 V HA 0.290 4.410 4.120 0.000 0.000 0.270 249 V C -0.336 175.862 176.094 0.173 0.000 1.037 249 V CA -0.398 62.052 62.300 0.250 0.000 0.872 249 V CB 1.188 33.167 31.823 0.260 0.000 1.002 249 V HN 0.757 nan 8.190 nan 0.000 0.464 250 Q N 4.843 124.742 119.800 0.165 0.000 2.368 250 Q HA 0.381 4.721 4.340 0.000 0.000 0.256 250 Q C -0.323 175.736 176.000 0.098 0.000 0.980 250 Q CA -0.741 55.138 55.803 0.127 0.000 0.887 250 Q CB 1.744 30.583 28.738 0.169 0.000 1.221 250 Q HN 0.497 nan 8.270 nan 0.000 0.458 251 K N 2.383 122.800 120.400 0.027 0.000 2.180 251 K HA 0.267 4.587 4.320 0.000 0.000 0.251 251 K C -2.359 174.107 176.600 -0.224 0.000 1.014 251 K CA -2.049 54.224 56.287 -0.023 0.000 0.913 251 K CB -0.220 32.271 32.500 -0.015 0.000 1.008 251 K HN 0.325 nan 8.250 nan 0.000 0.490 252 P HA -0.012 nan 4.420 nan 0.000 0.263 252 P C 0.480 177.327 177.300 -0.755 0.000 1.195 252 P CA 0.830 63.571 63.100 -0.599 0.000 0.762 252 P CB 0.179 31.784 31.700 -0.158 0.000 0.799 253 G N 1.878 109.795 108.800 -1.472 0.000 2.157 253 G HA2 -0.214 3.746 3.960 0.000 0.000 0.248 253 G HA3 -0.214 3.746 3.960 0.000 0.000 0.248 253 G C 0.036 174.738 174.900 -0.330 0.000 0.979 253 G CA -0.256 44.476 45.100 -0.613 0.000 0.650 253 G HN 0.517 nan 8.290 nan 0.000 0.529 254 K N 0.276 120.460 120.400 -0.361 0.000 2.156 254 K HA 0.598 4.918 4.320 0.000 0.000 0.254 254 K C -0.510 176.082 176.600 -0.014 0.000 0.950 254 K CA -0.399 55.813 56.287 -0.124 0.000 0.849 254 K CB 1.971 34.412 32.500 -0.098 0.000 1.100 254 K HN 0.092 nan 8.250 nan 0.000 0.434 255 T N 0.503 115.066 114.554 0.014 0.000 2.829 255 T HA 0.494 4.844 4.350 0.000 0.000 0.282 255 T C -0.078 174.641 174.700 0.032 0.000 0.990 255 T CA -0.505 61.620 62.100 0.042 0.000 1.028 255 T CB 0.938 69.827 68.868 0.034 0.000 0.951 255 T HN 0.673 nan 8.240 nan 0.000 0.460 256 G N 1.783 110.604 108.800 0.035 0.000 2.461 256 G HA2 0.592 4.552 3.960 0.000 0.000 0.329 256 G HA3 0.592 4.552 3.960 0.000 0.000 0.329 256 G C -0.901 173.990 174.900 -0.014 0.000 1.170 256 G CA -0.417 44.691 45.100 0.014 0.000 0.935 256 G HN 0.724 nan 8.290 nan 0.000 0.492 257 T N 0.867 115.398 114.554 -0.038 0.000 3.031 257 T HA 0.379 4.729 4.350 0.000 0.000 0.305 257 T C -0.527 174.117 174.700 -0.093 0.000 0.985 257 T CA -0.159 61.916 62.100 -0.042 0.000 1.008 257 T CB 0.582 69.445 68.868 -0.009 0.000 1.005 257 T HN 0.347 nan 8.240 nan 0.000 0.444 258 I N 3.237 123.729 120.570 -0.132 0.000 2.355 258 I HA 0.595 4.765 4.170 0.000 0.000 0.288 258 I C 0.441 176.611 176.117 0.088 0.000 0.999 258 I CA -0.923 60.253 61.300 -0.206 0.000 1.163 258 I CB 1.408 39.086 38.000 -0.536 0.000 1.316 258 I HN 0.611 nan 8.210 nan 0.000 0.454 259 A N 7.609 130.493 122.820 0.106 0.000 2.301 259 A HA 0.738 5.059 4.320 0.000 0.000 0.298 259 A C -0.914 176.813 177.584 0.239 0.000 1.185 259 A CA -0.143 51.977 52.037 0.138 0.000 0.830 259 A CB 0.317 19.344 19.000 0.045 0.000 1.112 259 A HN 0.743 nan 8.150 nan 0.000 0.508 260 Y N -0.828 119.484 120.300 0.020 0.000 2.705 260 Y HA 0.706 5.256 4.550 0.000 0.000 0.332 260 Y C 0.044 175.898 175.900 -0.077 0.000 1.221 260 Y CA -0.951 57.187 58.100 0.064 0.000 1.059 260 Y CB 0.789 39.422 38.460 0.288 0.000 1.298 260 Y HN 0.567 nan 8.280 nan 0.000 0.459 261 Q N -0.012 119.744 119.800 -0.073 0.000 2.623 261 Q HA 0.475 4.815 4.340 0.000 0.000 0.204 261 Q C -0.976 175.127 176.000 0.171 0.000 0.942 261 Q CA -0.948 54.782 55.803 -0.121 0.000 0.459 261 Q CB 0.849 29.385 28.738 -0.336 0.000 4.000 261 Q HN 0.530 nan 8.270 nan 0.000 0.282 262 R N -0.565 119.992 120.500 0.096 0.000 2.534 262 R HA 0.517 4.857 4.340 0.000 0.000 0.301 262 R C -0.212 176.038 176.300 -0.084 0.000 0.961 262 R CA 0.630 56.738 56.100 0.013 0.000 0.871 262 R CB 1.499 31.725 30.300 -0.123 0.000 1.170 262 R HN 0.743 nan 8.270 nan 0.000 0.446 263 G N 1.295 109.997 108.800 -0.164 0.000 2.179 263 G HA2 -0.241 3.719 3.960 0.000 0.000 0.220 263 G HA3 -0.241 3.719 3.960 0.000 0.000 0.220 263 G C -0.352 174.711 174.900 0.271 0.000 0.990 263 G CA -0.106 45.079 45.100 0.141 0.000 0.646 263 G HN 0.476 nan 8.290 nan 0.000 0.517 264 V N 2.396 122.518 119.914 0.348 0.000 2.452 264 V HA 0.199 4.319 4.120 0.000 0.000 0.286 264 V C 1.250 177.406 176.094 0.103 0.000 0.995 264 V CA 0.535 62.978 62.300 0.238 0.000 1.116 264 V CB 0.637 32.604 31.823 0.240 0.000 0.954 264 V HN 0.345 nan 8.190 nan 0.000 0.473 265 L N 6.898 128.150 121.223 0.049 0.000 2.358 265 L HA 0.346 4.686 4.340 0.000 0.000 0.274 265 L C 0.248 177.169 176.870 0.084 0.000 1.136 265 L CA -0.188 54.693 54.840 0.068 0.000 0.970 265 L CB -0.234 41.840 42.059 0.026 0.000 1.314 265 L HN 0.481 nan 8.230 nan 0.000 0.427 266 L N 3.910 125.128 121.223 -0.007 0.000 2.492 266 L HA 0.081 4.421 4.340 0.000 0.000 0.280 266 L C -1.775 175.119 176.870 0.039 0.000 1.240 266 L CA -1.298 53.498 54.840 -0.072 0.000 0.831 266 L CB 0.066 42.029 42.059 -0.160 0.000 1.100 266 L HN 0.281 nan 8.230 nan 0.000 0.505 267 P HA 0.152 nan 4.420 nan 0.000 0.274 267 P C -0.688 176.631 177.300 0.032 0.000 1.237 267 P CA -0.316 62.824 63.100 0.067 0.000 0.793 267 P CB 1.304 33.040 31.700 0.060 0.000 0.977 268 Q N -0.001 119.817 119.800 0.029 0.000 1.734 268 Q HA 0.205 4.545 4.340 0.000 0.000 0.147 268 Q C -0.240 175.744 176.000 -0.027 0.000 0.447 268 Q CA 0.161 55.969 55.803 0.009 0.000 0.734 268 Q CB -0.496 28.260 28.738 0.030 0.000 0.855 268 Q HN 0.270 nan 8.270 nan 0.000 0.259 269 K N 1.382 121.747 120.400 -0.058 0.000 2.349 269 K HA 0.367 4.687 4.320 0.000 0.000 0.288 269 K C -0.848 175.641 176.600 -0.186 0.000 1.058 269 K CA 0.072 56.278 56.287 -0.136 0.000 0.953 269 K CB 0.853 33.242 32.500 -0.184 0.000 0.997 269 K HN -0.053 nan 8.250 nan 0.000 0.477 270 V N 4.801 124.613 119.914 -0.170 0.000 2.495 270 V HA 0.336 4.456 4.120 0.000 0.000 0.298 270 V C -0.884 175.127 176.094 -0.139 0.000 1.031 270 V CA -0.912 61.325 62.300 -0.105 0.000 0.871 270 V CB 1.041 32.859 31.823 -0.010 0.000 0.988 270 V HN 0.721 nan 8.190 nan 0.000 0.432 271 W N 3.953 125.230 121.300 -0.038 0.000 2.181 271 W HA 0.393 5.053 4.660 0.000 0.000 0.335 271 W C 0.120 176.584 176.519 -0.093 0.000 1.310 271 W CA -0.133 57.169 57.345 -0.072 0.000 1.226 271 W CB 0.423 29.826 29.460 -0.094 0.000 1.155 271 W HN 0.452 nan 8.180 nan 0.000 0.565 272 c N 3.379 122.069 118.600 0.150 0.000 2.345 272 c HA 0.901 5.471 4.570 0.000 0.000 0.323 272 c C 0.259 174.332 174.090 -0.030 0.000 1.276 272 c CA -0.813 55.533 56.329 0.028 0.000 1.543 272 c CB -0.193 42.302 42.510 -0.025 0.000 2.211 272 c HN 0.711 nan 8.230 nan 0.000 0.493 273 A N 2.885 125.570 122.820 -0.224 0.000 2.414 273 A HA 0.987 5.307 4.320 0.000 0.000 0.306 273 A C -0.353 176.994 177.584 -0.396 0.000 1.054 273 A CA -0.279 51.493 52.037 -0.442 0.000 0.724 273 A CB 1.441 19.835 19.000 -1.009 0.000 1.267 273 A HN 1.259 nan 8.150 nan 0.000 0.418 274 S N 0.273 115.917 115.700 -0.094 0.000 2.607 274 S HA 0.929 5.399 4.470 0.000 0.000 0.273 274 S C 0.114 174.845 174.600 0.217 0.000 1.148 274 S CA -0.011 58.260 58.200 0.117 0.000 0.833 274 S CB 0.946 64.188 63.200 0.070 0.000 1.130 274 S HN 2.812 nan 8.310 nan 0.000 0.470 275 G N 0.573 109.492 108.800 0.199 0.000 2.829 275 G HA2 0.028 3.988 3.960 0.000 0.000 0.628 275 G HA3 0.028 3.988 3.960 0.000 0.000 0.628 275 G C -0.675 174.299 174.900 0.124 0.000 1.412 275 G CA -0.263 44.918 45.100 0.135 0.000 0.864 275 G HN 1.271 nan 8.290 nan 0.000 0.544 276 R N -0.419 120.107 120.500 0.043 0.000 2.476 276 R HA 0.656 4.996 4.340 0.000 0.000 0.305 276 R C -0.225 176.065 176.300 -0.016 0.000 0.965 276 R CA 0.030 56.114 56.100 -0.027 0.000 0.867 276 R CB 1.545 31.821 30.300 -0.040 0.000 1.176 276 R HN 1.053 nan 8.270 nan 0.000 0.447 277 S N 3.246 118.925 115.700 -0.034 0.000 2.525 277 S HA 0.317 4.787 4.470 0.000 0.000 0.290 277 S C -0.531 174.045 174.600 -0.040 0.000 1.152 277 S CA -0.767 57.420 58.200 -0.021 0.000 1.072 277 S CB 0.942 64.136 63.200 -0.009 0.000 1.027 277 S HN 0.636 nan 8.310 nan 0.000 0.500 278 K N 3.073 123.460 120.400 -0.023 0.000 2.316 278 K HA 0.382 4.702 4.320 0.000 0.000 0.289 278 K C -0.874 175.710 176.600 -0.027 0.000 1.070 278 K CA -0.381 55.891 56.287 -0.025 0.000 0.928 278 K CB 0.800 33.295 32.500 -0.009 0.000 1.039 278 K HN 0.436 nan 8.250 nan 0.000 0.480 279 V N 5.033 124.921 119.914 -0.044 0.000 2.732 279 V HA 0.575 4.695 4.120 0.000 0.000 0.310 279 V C 0.133 176.199 176.094 -0.048 0.000 1.053 279 V CA -0.892 61.379 62.300 -0.050 0.000 0.957 279 V CB 1.635 33.414 31.823 -0.073 0.000 1.018 279 V HN 0.665 nan 8.190 nan 0.000 0.452 280 I N 1.535 122.076 120.570 -0.048 0.000 2.842 280 I HA 0.329 4.499 4.170 0.000 0.000 0.297 280 I C -0.565 175.505 176.117 -0.078 0.000 1.380 280 I CA -0.846 60.424 61.300 -0.049 0.000 1.018 280 I CB 2.880 40.875 38.000 -0.008 0.000 1.311 280 I HN 0.528 nan 8.210 nan 0.000 0.439 281 K N 2.932 123.281 120.400 -0.085 0.000 2.378 281 K HA 0.490 4.810 4.320 0.000 0.000 0.288 281 K C 0.019 176.497 176.600 -0.204 0.000 1.057 281 K CA 0.009 56.224 56.287 -0.120 0.000 0.971 281 K CB 1.076 33.523 32.500 -0.089 0.000 0.975 281 K HN 0.799 nan 8.250 nan 0.000 0.475 282 G N 0.756 109.324 108.800 -0.386 0.000 2.921 282 G HA2 0.443 4.403 3.960 0.000 0.000 0.291 282 G HA3 0.443 4.403 3.960 0.000 0.000 0.291 282 G C -1.272 173.226 174.900 -0.670 0.000 1.370 282 G CA -0.522 43.969 45.100 -1.015 0.000 0.847 282 G HN 0.414 nan 8.290 nan 0.000 0.532 283 S N -0.795 114.398 115.700 -0.846 0.000 2.500 283 S HA 0.498 4.968 4.470 0.000 0.000 0.301 283 S C -0.954 173.526 174.600 -0.199 0.000 1.092 283 S CA -0.351 57.689 58.200 -0.267 0.000 1.030 283 S CB 1.708 64.890 63.200 -0.030 0.000 1.031 283 S HN 0.557 nan 8.310 nan 0.000 0.483 284 L N 4.643 125.769 121.223 -0.161 0.000 2.825 284 L HA 0.482 4.822 4.340 0.000 0.000 0.236 284 L C -2.537 174.248 176.870 -0.142 0.000 1.301 284 L CA -1.229 53.484 54.840 -0.212 0.000 0.977 284 L CB 0.133 41.882 42.059 -0.516 0.000 1.300 284 L HN 0.354 nan 8.230 nan 0.000 0.486 285 P HA 0.328 nan 4.420 nan 0.000 0.262 285 P C -0.835 176.477 177.300 0.019 0.000 1.579 285 P CA -0.347 62.733 63.100 -0.033 0.000 1.111 285 P CB 1.032 32.714 31.700 -0.030 0.000 1.386 286 L N 4.606 125.841 121.223 0.020 0.000 2.454 286 L HA 0.269 4.609 4.340 0.000 0.000 0.284 286 L C 0.297 177.216 176.870 0.083 0.000 1.139 286 L CA -0.066 54.826 54.840 0.086 0.000 0.911 286 L CB -0.080 42.014 42.059 0.059 0.000 1.262 286 L HN 0.343 nan 8.230 nan 0.000 0.453 287 I N 3.387 124.034 120.570 0.127 0.000 2.301 287 I HA 0.332 4.502 4.170 0.000 0.000 0.292 287 I C 1.183 177.404 176.117 0.173 0.000 1.046 287 I CA 0.081 61.406 61.300 0.041 0.000 1.282 287 I CB 0.900 38.721 38.000 -0.298 0.000 1.409 287 I HN 0.782 nan 8.210 nan 0.000 0.484 288 G N 6.383 115.241 108.800 0.096 0.000 2.527 288 G HA2 -0.237 3.723 3.960 0.000 0.000 0.268 288 G HA3 -0.237 3.723 3.960 0.000 0.000 0.268 288 G C -0.378 174.574 174.900 0.087 0.000 1.175 288 G CA 0.316 45.471 45.100 0.092 0.000 0.962 288 G HN 0.840 nan 8.290 nan 0.000 0.560 289 E N -0.716 119.526 120.200 0.070 0.000 2.383 289 E HA 0.783 5.133 4.350 0.000 0.000 0.275 289 E C -0.342 176.262 176.600 0.006 0.000 0.918 289 E CA -0.587 55.836 56.400 0.038 0.000 0.764 289 E CB 1.836 31.552 29.700 0.027 0.000 1.252 289 E HN 1.875 nan 8.360 nan 0.000 0.449 290 A N 1.100 123.914 122.820 -0.010 0.000 2.483 290 A HA 0.425 4.745 4.320 0.000 0.000 0.286 290 A C -0.334 177.238 177.584 -0.021 0.000 1.207 290 A CA -0.561 51.453 52.037 -0.039 0.000 0.764 290 A CB 1.509 20.461 19.000 -0.081 0.000 1.341 290 A HN 0.742 nan 8.150 nan 0.000 0.428 291 D N -1.105 119.278 120.400 -0.029 0.000 2.277 291 D HA 0.119 4.759 4.640 0.000 0.000 0.209 291 D C 0.012 176.309 176.300 -0.005 0.000 0.970 291 D CA 1.421 55.413 54.000 -0.014 0.000 0.874 291 D CB 0.626 41.415 40.800 -0.018 0.000 0.982 291 D HN 0.541 nan 8.370 nan 0.000 0.504 292 c N 1.138 119.728 118.600 -0.016 0.000 2.752 292 c HA 0.503 5.073 4.570 0.000 0.000 0.360 292 c C -1.269 172.816 174.090 -0.009 0.000 1.081 292 c CA -0.921 55.408 56.329 0.000 0.000 1.272 292 c CB -0.155 42.361 42.510 0.009 0.000 1.754 292 c HN 0.035 nan 8.230 nan 0.000 0.483 293 L N 5.326 126.563 121.223 0.022 0.000 2.265 293 L HA 0.442 4.782 4.340 0.000 0.000 0.288 293 L C 0.035 176.941 176.870 0.060 0.000 1.058 293 L CA 0.009 54.871 54.840 0.038 0.000 0.809 293 L CB 0.651 42.790 42.059 0.134 0.000 1.179 293 L HN 0.791 nan 8.230 nan 0.000 0.429 294 H N 1.841 120.857 119.070 -0.090 0.000 2.466 294 H HA 0.163 4.719 4.556 0.000 0.000 0.338 294 H C 0.674 175.997 175.328 -0.008 0.000 1.091 294 H CA -0.362 55.651 56.048 -0.059 0.000 1.207 294 H CB 1.485 31.203 29.762 -0.074 0.000 1.466 294 H HN 0.644 nan 8.280 nan 0.000 0.493 295 E N 2.875 122.973 120.200 -0.170 0.000 2.070 295 E HA -0.218 4.132 4.350 0.000 0.000 0.197 295 E C 1.139 177.839 176.600 0.167 0.000 1.004 295 E CA 1.303 57.732 56.400 0.048 0.000 0.805 295 E CB 0.300 29.925 29.700 -0.125 0.000 0.744 295 E HN 0.537 nan 8.360 nan 0.000 0.451 296 K N 0.184 120.654 120.400 0.116 0.000 2.074 296 K HA -0.058 4.263 4.320 0.000 0.000 0.214 296 K C 2.099 178.623 176.600 -0.126 0.000 1.029 296 K CA 1.079 57.332 56.287 -0.057 0.000 0.966 296 K CB -1.305 30.974 32.500 -0.367 0.000 0.945 296 K HN 0.214 nan 8.250 nan 0.000 0.453 297 Y N 1.490 121.797 120.300 0.011 0.000 2.271 297 Y HA -0.281 4.269 4.550 0.000 0.000 0.284 297 Y C 1.677 177.381 175.900 -0.327 0.000 1.189 297 Y CA 0.940 58.911 58.100 -0.215 0.000 1.229 297 Y CB -0.762 37.443 38.460 -0.425 0.000 0.973 297 Y HN 0.554 nan 8.280 nan 0.000 0.537 298 G N -0.387 108.210 108.800 -0.339 0.000 2.598 298 G HA2 -0.208 3.752 3.960 0.000 0.000 0.244 298 G HA3 -0.208 3.752 3.960 0.000 0.000 0.244 298 G C 0.344 174.878 174.900 -0.611 0.000 1.302 298 G CA -0.702 43.765 45.100 -1.056 0.000 0.903 298 G HN 0.834 nan 8.290 nan 0.000 0.575 299 G N -0.810 107.596 108.800 -0.657 0.000 2.093 299 G HA2 0.538 4.498 3.960 0.000 0.000 0.250 299 G HA3 0.538 4.498 3.960 0.000 0.000 0.250 299 G C -0.197 174.532 174.900 -0.286 0.000 1.056 299 G CA 1.373 46.253 45.100 -0.366 0.000 0.916 299 G HN 2.129 nan 8.290 nan 0.000 0.421 300 L N 1.908 123.019 121.223 -0.187 0.000 2.641 300 L HA 0.479 4.819 4.340 0.000 0.000 0.261 300 L C -1.449 175.353 176.870 -0.113 0.000 0.926 300 L CA -1.259 53.484 54.840 -0.161 0.000 0.917 300 L CB 1.873 43.824 42.059 -0.180 0.000 1.361 300 L HN 0.627 nan 8.230 nan 0.000 0.417 301 N N 2.759 121.399 118.700 -0.100 0.000 2.405 301 N HA 0.371 5.111 4.740 0.000 0.000 0.299 301 N C -0.890 174.581 175.510 -0.064 0.000 1.075 301 N CA -0.742 52.267 53.050 -0.068 0.000 0.884 301 N CB 1.716 40.170 38.487 -0.055 0.000 1.194 301 N HN 0.687 nan 8.380 nan 0.000 0.491 302 K N 0.421 120.795 120.400 -0.044 0.000 2.379 302 K HA 0.090 4.410 4.320 0.000 0.000 0.284 302 K C 0.296 176.870 176.600 -0.044 0.000 1.044 302 K CA -0.003 56.261 56.287 -0.038 0.000 0.974 302 K CB 0.360 32.849 32.500 -0.019 0.000 0.962 302 K HN 0.856 nan 8.250 nan 0.000 0.474 303 S N 3.966 119.636 115.700 -0.050 0.000 2.877 303 S HA 0.162 4.632 4.470 0.000 0.000 0.230 303 S C 0.094 174.656 174.600 -0.063 0.000 0.999 303 S CA -0.253 57.916 58.200 -0.053 0.000 0.866 303 S CB 0.176 63.343 63.200 -0.054 0.000 0.819 303 S HN 0.468 nan 8.310 nan 0.000 0.607 304 K N 1.786 122.147 120.400 -0.067 0.000 2.166 304 K HA 0.413 4.733 4.320 0.000 0.000 0.245 304 K C -2.195 174.320 176.600 -0.141 0.000 0.967 304 K CA -2.302 53.924 56.287 -0.102 0.000 0.863 304 K CB 1.234 33.686 32.500 -0.080 0.000 1.107 304 K HN 0.056 nan 8.250 nan 0.000 0.436 305 P HA -0.104 nan 4.420 nan 0.000 0.219 305 P C -0.310 176.770 177.300 -0.368 0.000 1.150 305 P CA 1.320 64.148 63.100 -0.454 0.000 0.814 305 P CB 0.230 31.430 31.700 -0.834 0.000 0.787 306 Y N -0.707 119.610 120.300 0.028 0.000 2.549 306 Y HA 0.523 5.073 4.550 0.000 0.000 0.339 306 Y C 0.147 176.083 175.900 0.060 0.000 1.053 306 Y CA -1.682 56.424 58.100 0.011 0.000 1.105 306 Y CB 1.438 39.851 38.460 -0.079 0.000 1.258 306 Y HN -0.145 nan 8.280 nan 0.000 0.478 307 Y N -1.213 119.155 120.300 0.114 0.000 2.524 307 Y HA 0.756 5.306 4.550 0.000 0.000 0.347 307 Y C -0.770 175.084 175.900 -0.077 0.000 1.005 307 Y CA -1.336 56.767 58.100 0.006 0.000 1.025 307 Y CB 1.359 39.822 38.460 0.005 0.000 1.275 307 Y HN 0.618 nan 8.280 nan 0.000 0.460 308 T N 0.189 114.751 114.554 0.013 0.000 2.943 308 T HA 0.924 5.274 4.350 0.000 0.000 0.284 308 T C 0.309 175.130 174.700 0.201 0.000 1.015 308 T CA -0.037 62.016 62.100 -0.079 0.000 1.042 308 T CB 1.295 70.116 68.868 -0.078 0.000 1.055 308 T HN 1.973 nan 8.240 nan 0.000 0.500 309 G N 0.987 109.970 108.800 0.305 0.000 2.240 309 G HA2 0.127 4.087 3.960 0.000 0.000 0.199 309 G HA3 0.127 4.087 3.960 0.000 0.000 0.199 309 G C -1.637 173.675 174.900 0.687 0.000 1.342 309 G CA -0.959 44.437 45.100 0.494 0.000 1.145 309 G HN 0.854 nan 8.290 nan 0.000 0.477 310 E N 0.760 121.379 120.200 0.698 0.000 2.194 310 E HA 0.425 4.775 4.350 0.000 0.000 0.284 310 E C -0.289 176.613 176.600 0.503 0.000 1.035 310 E CA -0.491 56.176 56.400 0.446 0.000 0.836 310 E CB 1.188 30.988 29.700 0.166 0.000 1.070 310 E HN 0.537 nan 8.360 nan 0.000 0.401 311 H N 2.266 121.354 119.070 0.031 0.000 2.790 311 H HA 0.399 4.955 4.556 0.000 0.000 0.358 311 H C -0.790 174.516 175.328 -0.036 0.000 1.103 311 H CA 0.382 56.275 56.048 -0.257 0.000 1.426 311 H CB 0.616 29.789 29.762 -0.981 0.000 1.424 311 H HN 0.573 nan 8.280 nan 0.000 0.599 312 A N 3.471 125.872 122.820 -0.699 0.000 2.586 312 A HA 0.350 4.670 4.320 0.000 0.000 0.291 312 A C -1.029 176.117 177.584 -0.730 0.000 1.062 312 A CA -1.074 50.587 52.037 -0.628 0.000 0.666 312 A CB 0.862 19.588 19.000 -0.457 0.000 1.281 312 A HN 0.702 nan 8.150 nan 0.000 0.421 313 K N 0.085 120.209 120.400 -0.460 0.000 2.436 313 K HA 0.468 4.788 4.320 0.000 0.000 0.275 313 K C 0.020 176.423 176.600 -0.329 0.000 0.999 313 K CA 0.943 57.048 56.287 -0.302 0.000 0.980 313 K CB 0.756 33.151 32.500 -0.176 0.000 0.919 313 K HN 1.164 nan 8.250 nan 0.000 0.484 314 A N 3.057 125.770 122.820 -0.178 0.000 2.547 314 A HA 0.613 4.933 4.320 0.000 0.000 0.297 314 A C -0.884 176.697 177.584 -0.006 0.000 1.056 314 A CA -0.952 51.030 52.037 -0.093 0.000 0.688 314 A CB 0.857 19.835 19.000 -0.036 0.000 1.282 314 A HN 0.765 nan 8.150 nan 0.000 0.400 315 I N -0.618 119.962 120.570 0.015 0.000 2.846 315 I HA 0.962 5.132 4.170 0.000 0.000 0.307 315 I C 0.492 176.631 176.117 0.036 0.000 1.053 315 I CA -0.218 61.098 61.300 0.027 0.000 1.050 315 I CB 1.994 40.006 38.000 0.020 0.000 1.239 315 I HN 1.934 nan 8.210 nan 0.000 0.439 316 G N 3.303 112.125 108.800 0.035 0.000 2.512 316 G HA2 -0.237 3.723 3.960 0.000 0.000 0.210 316 G HA3 -0.237 3.723 3.960 0.000 0.000 0.210 316 G C -0.672 174.252 174.900 0.039 0.000 1.295 316 G CA -0.177 44.943 45.100 0.033 0.000 0.934 316 G HN 1.017 nan 8.290 nan 0.000 0.554 317 N N 0.990 119.709 118.700 0.032 0.000 2.807 317 N HA 0.335 5.075 4.740 0.000 0.000 0.259 317 N C -0.137 175.398 175.510 0.043 0.000 1.149 317 N CA 0.228 53.299 53.050 0.034 0.000 1.042 317 N CB -0.748 37.751 38.487 0.021 0.000 1.367 317 N HN 0.657 nan 8.380 nan 0.000 0.516 318 c N 2.951 121.595 118.600 0.073 0.000 2.365 318 c HA 0.558 5.128 4.570 0.000 0.000 0.349 318 c C -1.712 172.470 174.090 0.153 0.000 1.191 318 c CA -1.114 55.278 56.329 0.105 0.000 2.114 318 c CB 1.306 43.904 42.510 0.147 0.000 2.367 318 c HN 0.560 nan 8.230 nan 0.000 0.530 319 P HA 0.300 nan 4.420 nan 0.000 0.274 319 P C -0.683 176.911 177.300 0.490 0.000 1.231 319 P CA -0.135 63.135 63.100 0.284 0.000 0.790 319 P CB 0.559 32.432 31.700 0.288 0.000 0.951 320 I N 1.333 122.146 120.570 0.406 0.000 2.396 320 I HA 0.346 4.516 4.170 0.000 0.000 0.292 320 I C -0.213 175.988 176.117 0.139 0.000 0.999 320 I CA -1.096 60.419 61.300 0.357 0.000 1.310 320 I CB 0.794 38.964 38.000 0.283 0.000 1.404 320 I HN 0.335 nan 8.210 nan 0.000 0.496 321 W N 7.601 128.745 121.300 -0.260 0.000 2.148 321 W HA 0.459 5.119 4.660 0.000 0.000 0.347 321 W C -1.208 175.106 176.519 -0.342 0.000 1.288 321 W CA 0.293 57.221 57.345 -0.695 0.000 1.252 321 W CB 0.686 29.954 29.460 -0.320 0.000 1.156 321 W HN 0.359 nan 8.180 nan 0.000 0.580 322 V N 6.487 125.589 119.914 -1.354 0.000 2.891 322 V HA 0.074 4.194 4.120 0.000 0.000 0.304 322 V C 0.626 175.837 176.094 -1.471 0.000 1.171 322 V CA -1.082 60.544 62.300 -1.123 0.000 0.943 322 V CB 2.128 33.570 31.823 -0.636 0.000 1.037 322 V HN 0.704 nan 8.190 nan 0.000 0.427 323 K N 0.945 120.690 120.400 -1.092 0.000 2.147 323 K HA -0.028 4.293 4.320 0.000 0.000 0.205 323 K C 0.695 177.046 176.600 -0.416 0.000 1.049 323 K CA 1.455 57.310 56.287 -0.720 0.000 0.936 323 K CB 0.093 32.415 32.500 -0.297 0.000 0.722 323 K HN 0.634 nan 8.250 nan 0.000 0.446 324 T N 0.300 114.634 114.554 -0.367 0.000 2.900 324 T HA 0.274 4.624 4.350 0.000 0.000 0.303 324 T C -2.984 171.599 174.700 -0.195 0.000 1.142 324 T CA -2.346 59.627 62.100 -0.212 0.000 1.007 324 T CB 1.857 70.635 68.868 -0.150 0.000 1.156 324 T HN -0.219 nan 8.240 nan 0.000 0.490 325 P HA 0.347 nan 4.420 nan 0.000 0.271 325 P C -1.015 176.242 177.300 -0.072 0.000 1.220 325 P CA -0.211 62.837 63.100 -0.088 0.000 0.768 325 P CB 0.438 32.108 31.700 -0.051 0.000 0.848 326 L N 3.993 125.186 121.223 -0.051 0.000 2.346 326 L HA 0.485 4.825 4.340 0.000 0.000 0.276 326 L C 0.612 177.486 176.870 0.007 0.000 1.006 326 L CA -0.667 54.154 54.840 -0.030 0.000 0.817 326 L CB 1.823 43.855 42.059 -0.044 0.000 1.272 326 L HN 0.260 nan 8.230 nan 0.000 0.421 327 K N 3.312 123.710 120.400 -0.003 0.000 2.371 327 K HA 0.577 4.897 4.320 0.000 0.000 0.251 327 K C -1.423 175.173 176.600 -0.006 0.000 0.934 327 K CA -0.976 55.304 56.287 -0.012 0.000 0.798 327 K CB 2.983 35.467 32.500 -0.026 0.000 1.204 327 K HN 0.189 nan 8.250 nan 0.000 0.427 328 L N 2.098 123.312 121.223 -0.015 0.000 2.272 328 L HA 0.394 4.734 4.340 0.000 0.000 0.289 328 L C -0.496 176.359 176.870 -0.026 0.000 1.032 328 L CA -0.165 54.669 54.840 -0.010 0.000 0.810 328 L CB 1.049 43.105 42.059 -0.005 0.000 1.205 328 L HN 0.842 nan 8.230 nan 0.000 0.422 329 A N 4.056 126.868 122.820 -0.014 0.000 2.537 329 A HA 0.200 4.520 4.320 0.000 0.000 0.260 329 A C 0.219 177.794 177.584 -0.015 0.000 1.082 329 A CA 0.162 52.193 52.037 -0.011 0.000 0.765 329 A CB -0.553 18.450 19.000 0.005 0.000 1.019 329 A HN 0.770 nan 8.150 nan 0.000 0.507 330 N N 2.111 120.796 118.700 -0.025 0.000 2.844 330 N HA 0.508 5.248 4.740 0.000 0.000 0.268 330 N C 0.074 175.580 175.510 -0.006 0.000 1.574 330 N CA 0.663 53.701 53.050 -0.021 0.000 0.838 330 N CB 0.355 38.819 38.487 -0.039 0.000 1.177 330 N HN 0.991 nan 8.380 nan 0.000 0.495 331 G N -0.418 108.387 108.800 0.007 0.000 2.513 331 G HA2 0.170 4.130 3.960 0.000 0.000 0.182 331 G HA3 0.170 4.130 3.960 0.000 0.000 0.182 331 G C -1.572 173.342 174.900 0.025 0.000 1.190 331 G CA -0.509 44.603 45.100 0.021 0.000 0.987 331 G HN 0.196 nan 8.290 nan 0.000 0.479 332 T N 0.694 115.270 114.554 0.037 0.000 2.876 332 T HA 0.552 4.902 4.350 0.000 0.000 0.289 332 T C -0.085 174.646 174.700 0.051 0.000 1.014 332 T CA -0.535 61.584 62.100 0.032 0.000 0.986 332 T CB 1.847 70.726 68.868 0.019 0.000 1.021 332 T HN 0.719 nan 8.240 nan 0.000 0.458 333 K N 2.248 122.674 120.400 0.044 0.000 2.524 333 K HA 0.020 4.340 4.320 0.000 0.000 0.279 333 K C -0.401 176.247 176.600 0.080 0.000 0.993 333 K CA -0.264 56.063 56.287 0.066 0.000 1.030 333 K CB 0.207 32.733 32.500 0.043 0.000 0.891 333 K HN 0.643 nan 8.250 nan 0.000 0.488 334 Y N 4.827 125.133 120.300 0.010 0.000 2.721 334 Y HA -0.014 4.536 4.550 0.000 0.000 0.329 334 Y C -0.533 175.368 175.900 0.003 0.000 1.211 334 Y CA 0.406 58.510 58.100 0.006 0.000 1.512 334 Y CB 0.475 38.937 38.460 0.002 0.000 1.249 334 Y HN 0.476 nan 8.280 nan 0.000 0.549 335 R N 8.145 128.237 120.500 -0.680 0.000 2.562 335 R HA 0.380 4.720 4.340 0.000 0.000 0.298 335 R C -2.608 173.141 176.300 -0.919 0.000 0.961 335 R CA -2.078 53.633 56.100 -0.649 0.000 0.881 335 R CB 1.487 31.613 30.300 -0.290 0.000 1.159 335 R HN 0.526 nan 8.270 nan 0.000 0.450 336 P HA 0.111 nan 4.420 nan 0.000 0.272 336 P C -2.382 174.802 177.300 -0.193 0.000 1.223 336 P CA -1.215 61.670 63.100 -0.359 0.000 0.784 336 P CB -0.104 31.525 31.700 -0.119 0.000 0.923 337 P HA 0.157 nan 4.420 nan 0.000 0.269 337 P C -0.833 176.440 177.300 -0.045 0.000 1.209 337 P CA -0.024 63.043 63.100 -0.055 0.000 0.776 337 P CB 0.387 32.078 31.700 -0.015 0.000 0.876 338 A N 2.571 125.367 122.820 -0.040 0.000 2.273 338 A HA 0.448 4.768 4.320 0.000 0.000 0.315 338 A C 0.583 178.154 177.584 -0.021 0.000 1.256 338 A CA -0.394 51.623 52.037 -0.033 0.000 0.851 338 A CB 0.634 19.611 19.000 -0.039 0.000 1.172 338 A HN 0.419 nan 8.150 nan 0.000 0.508 339 K N 2.513 122.904 120.400 -0.016 0.000 2.469 339 K HA 0.308 4.628 4.320 0.000 0.000 0.204 339 K C -0.159 176.435 176.600 -0.011 0.000 1.047 339 K CA 0.214 56.494 56.287 -0.011 0.000 1.072 339 K CB -0.144 32.352 32.500 -0.007 0.000 0.863 339 K HN 0.627 nan 8.250 nan 0.000 0.530 340 L N 2.053 123.267 121.223 -0.014 0.000 2.803 340 L HA 0.238 4.578 4.340 0.000 0.000 0.241 340 L C -0.792 176.071 176.870 -0.012 0.000 1.404 340 L CA 0.128 54.961 54.840 -0.012 0.000 1.211 340 L CB -0.208 41.842 42.059 -0.013 0.000 1.585 340 L HN 0.193 nan 8.230 nan 0.000 0.430 341 L N -0.091 121.126 121.223 -0.011 0.000 2.350 341 L HA 0.523 4.864 4.340 0.000 0.000 0.260 341 L C -0.373 176.492 176.870 -0.008 0.000 1.015 341 L CA -0.599 54.234 54.840 -0.010 0.000 0.821 341 L CB 2.659 44.711 42.059 -0.012 0.000 1.370 341 L HN 0.022 nan 8.230 nan 0.000 0.416 342 K N 0.000 120.396 120.400 -0.007 0.000 2.780 342 K HA 0.000 4.320 4.320 0.000 0.000 0.191 342 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 342 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 342 K HN 0.000 nan 8.250 nan 0.000 0.543