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 3i1t_1_C DATA FIRST_RESID 1 DATA SEQUENCE AVVKCKPTSP GRRHVVKVVN PELHKGKPFA PLLEKNSKSG GRNNNGRITT DATA SEQUENCE RHIGGGHKQA YRIVDFKRNK DGIPAVVERL EYDPNRSANI ALVLYKDGER DATA SEQUENCE RYILAPKGLK AGDQIQSGVD AAIKPGNTLP MRNIPVGSTV HNVEMKPGKG DATA SEQUENCE GQLARSAGTY VQIVARDGAY VTLRLRSGEM RKVEADCRAT LGEVGNAEHM DATA SEQUENCE LRVLGKAGAA RWRGVRPTVR GTAMNPVDHP HGGGEGRNFG KHPVTPWGVQ DATA SEQUENCE TKGKKTRSNK RTDKFIVRRR S 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.576 177.584 -0.014 0.000 1.274 1 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 1 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 2 V N -1.792 118.115 119.914 -0.012 0.000 4.822 2 V HA 0.696 4.816 4.120 -0.000 0.000 0.163 2 V C 0.322 176.409 176.094 -0.011 0.000 0.972 2 V CA 0.299 62.593 62.300 -0.011 0.000 1.430 2 V CB -0.245 31.574 31.823 -0.008 0.000 2.168 2 V HN 1.937 nan 8.190 nan 0.000 0.434 3 V N 0.807 120.716 119.914 -0.008 0.000 3.199 3 V HA -0.095 4.025 4.120 -0.000 0.000 0.462 3 V C -0.472 175.620 176.094 -0.003 0.000 0.682 3 V CA -0.203 62.094 62.300 -0.006 0.000 2.001 3 V CB -0.718 31.101 31.823 -0.007 0.000 2.468 3 V HN 0.859 nan 8.190 nan 0.000 0.496 4 K N 2.636 123.034 120.400 -0.003 0.000 2.642 4 K HA 0.913 5.233 4.320 -0.000 0.000 0.273 4 K C -0.681 175.918 176.600 -0.001 0.000 1.029 4 K CA -0.262 56.025 56.287 -0.001 0.000 1.071 4 K CB 1.109 33.605 32.500 -0.007 0.000 1.451 4 K HN 0.729 nan 8.250 nan 0.000 0.559 5 C N 1.042 120.339 119.300 -0.004 0.000 2.642 5 C HA 0.323 4.783 4.460 -0.000 0.000 0.344 5 C C -0.822 174.160 174.990 -0.014 0.000 1.110 5 C CA -1.386 57.632 59.018 -0.001 0.000 1.298 5 C CB 1.002 28.750 27.740 0.013 0.000 1.827 5 C HN 0.611 nan 8.230 nan 0.000 0.467 6 K N 2.199 122.592 120.400 -0.012 0.000 2.485 6 K HA 0.101 4.421 4.320 -0.000 0.000 0.277 6 K C -2.317 174.270 176.600 -0.021 0.000 0.990 6 K CA -0.469 55.807 56.287 -0.019 0.000 0.994 6 K CB 0.297 32.790 32.500 -0.012 0.000 0.906 6 K HN 0.353 nan 8.250 nan 0.000 0.488 7 P HA -0.003 nan 4.420 nan 0.000 0.231 7 P C 0.013 177.302 177.300 -0.019 0.000 1.756 7 P CA 0.227 63.303 63.100 -0.039 0.000 0.990 7 P CB -0.498 31.165 31.700 -0.061 0.000 1.973 8 T N -1.922 112.628 114.554 -0.006 0.000 3.284 8 T HA 0.380 4.730 4.350 -0.000 0.000 0.249 8 T C -0.001 174.705 174.700 0.010 0.000 0.944 8 T CA -0.409 61.692 62.100 0.002 0.000 0.919 8 T CB -1.023 67.849 68.868 0.006 0.000 1.089 8 T HN 0.242 nan 8.240 nan 0.000 0.576 9 S N -0.615 115.090 115.700 0.008 0.000 2.928 9 S HA 0.201 4.671 4.470 -0.000 0.000 0.282 9 S C -3.484 171.127 174.600 0.019 0.000 0.673 9 S CA -1.410 56.800 58.200 0.016 0.000 0.701 9 S CB -0.444 62.772 63.200 0.027 0.000 0.900 9 S HN 0.163 nan 8.310 nan 0.000 0.587 10 P HA 0.284 nan 4.420 nan 0.000 0.266 10 P C 1.339 178.663 177.300 0.039 0.000 1.180 10 P CA 1.909 65.030 63.100 0.034 0.000 0.765 10 P CB -0.249 31.470 31.700 0.031 0.000 0.806 11 G N 1.625 110.460 108.800 0.058 0.000 2.148 11 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.254 11 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.254 11 G C 1.030 175.961 174.900 0.051 0.000 0.981 11 G CA 0.146 45.271 45.100 0.041 0.000 0.670 11 G HN 0.584 nan 8.290 nan 0.000 0.528 12 R N -0.702 119.828 120.500 0.049 0.000 2.622 12 R HA 0.225 4.565 4.340 -0.000 0.000 0.180 12 R C 2.329 178.634 176.300 0.008 0.000 0.813 12 R CA 0.642 56.765 56.100 0.039 0.000 1.049 12 R CB -0.517 29.801 30.300 0.031 0.000 1.438 12 R HN 0.406 nan 8.270 nan 0.000 0.636 13 R N 0.573 121.051 120.500 -0.037 0.000 2.208 13 R HA -0.217 4.123 4.340 -0.000 0.000 0.262 13 R C 1.189 177.351 176.300 -0.230 0.000 1.166 13 R CA 2.116 58.120 56.100 -0.160 0.000 0.987 13 R CB -0.318 29.835 30.300 -0.246 0.000 0.887 13 R HN 0.345 nan 8.270 nan 0.000 0.459 14 H N -0.951 118.116 119.070 -0.005 0.000 2.639 14 H HA 0.185 4.741 4.556 -0.000 0.000 0.267 14 H C 0.249 175.572 175.328 -0.008 0.000 0.958 14 H CA 0.341 56.383 56.048 -0.009 0.000 1.221 14 H CB 0.373 30.126 29.762 -0.016 0.000 1.446 14 H HN -0.011 nan 8.280 nan 0.000 0.512 15 V N 2.744 122.720 119.914 0.104 0.000 2.644 15 V HA -0.074 4.046 4.120 -0.000 0.000 0.305 15 V C 0.486 176.607 176.094 0.046 0.000 1.053 15 V CA 0.451 62.791 62.300 0.068 0.000 1.186 15 V CB 1.025 32.890 31.823 0.069 0.000 0.895 15 V HN -0.016 nan 8.190 nan 0.000 0.490 16 V N 5.961 125.895 119.914 0.034 0.000 2.340 16 V HA 0.329 4.449 4.120 -0.000 0.000 0.277 16 V C 0.205 176.303 176.094 0.007 0.000 1.017 16 V CA -0.777 61.532 62.300 0.016 0.000 0.820 16 V CB 1.266 33.094 31.823 0.009 0.000 1.028 16 V HN 0.783 nan 8.190 nan 0.000 0.436 17 K N 2.518 122.925 120.400 0.011 0.000 2.144 17 K HA 0.558 4.878 4.320 -0.000 0.000 0.270 17 K C -0.745 175.846 176.600 -0.015 0.000 1.005 17 K CA -0.254 56.035 56.287 0.004 0.000 0.932 17 K CB 2.072 34.582 32.500 0.017 0.000 1.021 17 K HN 0.457 nan 8.250 nan 0.000 0.462 18 V N 4.121 124.016 119.914 -0.031 0.000 2.398 18 V HA 0.347 4.467 4.120 -0.000 0.000 0.286 18 V C -0.931 175.136 176.094 -0.046 0.000 1.026 18 V CA -0.538 61.741 62.300 -0.035 0.000 0.868 18 V CB 1.490 33.291 31.823 -0.037 0.000 0.982 18 V HN 0.397 nan 8.190 nan 0.000 0.443 19 V N 7.243 127.135 119.914 -0.036 0.000 2.220 19 V HA 0.344 4.464 4.120 -0.000 0.000 0.265 19 V C 0.458 176.529 176.094 -0.037 0.000 1.078 19 V CA -0.510 61.766 62.300 -0.039 0.000 0.872 19 V CB 0.208 32.014 31.823 -0.029 0.000 1.121 19 V HN 0.945 nan 8.190 nan 0.000 0.460 20 N N 6.645 125.316 118.700 -0.048 0.000 2.416 20 N HA 0.135 4.875 4.740 -0.000 0.000 0.271 20 N C -1.738 173.753 175.510 -0.031 0.000 1.245 20 N CA -0.883 52.145 53.050 -0.037 0.000 0.940 20 N CB 1.218 39.680 38.487 -0.042 0.000 1.175 20 N HN 0.449 nan 8.380 nan 0.000 0.483 21 P HA 0.050 nan 4.420 nan 0.000 0.262 21 P C 0.358 177.642 177.300 -0.026 0.000 1.304 21 P CA 0.473 63.558 63.100 -0.026 0.000 0.859 21 P CB 0.387 32.072 31.700 -0.025 0.000 1.310 22 E N -0.487 119.701 120.200 -0.020 0.000 2.489 22 E HA 0.056 4.406 4.350 -0.000 0.000 0.193 22 E C 0.378 176.975 176.600 -0.006 0.000 1.057 22 E CA -0.124 56.267 56.400 -0.016 0.000 0.866 22 E CB -0.001 29.692 29.700 -0.011 0.000 0.916 22 E HN 0.046 nan 8.360 nan 0.000 0.500 23 L N 0.613 121.837 121.223 0.001 0.000 2.482 23 L HA 0.141 4.481 4.340 -0.000 0.000 0.242 23 L C 1.007 177.902 176.870 0.042 0.000 1.210 23 L CA 0.256 55.117 54.840 0.036 0.000 0.819 23 L CB 0.132 42.216 42.059 0.042 0.000 1.203 23 L HN 0.144 nan 8.230 nan 0.000 0.495 24 H N -0.011 119.069 119.070 0.016 0.000 2.584 24 H HA 0.342 4.898 4.556 -0.000 0.000 0.299 24 H C 0.064 175.406 175.328 0.024 0.000 1.548 24 H CA -0.231 55.829 56.048 0.021 0.000 1.544 24 H CB 1.514 31.294 29.762 0.031 0.000 1.732 24 H HN 0.355 nan 8.280 nan 0.000 0.813 25 K N -0.402 120.255 120.400 0.429 0.000 2.509 25 K HA 0.188 4.508 4.320 -0.000 0.000 0.205 25 K C 1.038 177.770 176.600 0.221 0.000 1.336 25 K CA 0.272 56.696 56.287 0.228 0.000 0.912 25 K CB -0.233 32.332 32.500 0.109 0.000 1.568 25 K HN 0.594 nan 8.250 nan 0.000 0.475 26 G N 2.075 111.038 108.800 0.272 0.000 2.651 26 G HA2 0.135 4.095 3.960 -0.000 0.000 0.260 26 G HA3 0.135 4.095 3.960 -0.000 0.000 0.260 26 G C -0.504 174.433 174.900 0.063 0.000 1.216 26 G CA -0.375 44.798 45.100 0.122 0.000 0.913 26 G HN 0.066 nan 8.290 nan 0.000 0.535 27 K N 1.512 121.941 120.400 0.049 0.000 2.586 27 K HA -0.041 4.279 4.320 -0.000 0.000 0.280 27 K C -1.061 175.569 176.600 0.050 0.000 0.972 27 K CA -0.406 55.908 56.287 0.045 0.000 1.040 27 K CB 0.467 32.988 32.500 0.035 0.000 0.870 27 K HN 0.325 nan 8.250 nan 0.000 0.497 28 P HA -0.167 nan 4.420 nan 0.000 0.203 28 P C -0.186 177.280 177.300 0.276 0.000 0.968 28 P CA 1.235 64.429 63.100 0.157 0.000 0.904 28 P CB 0.140 31.947 31.700 0.179 0.000 0.646 29 F N -1.864 118.123 119.950 0.062 0.000 3.152 29 F HA 0.541 5.068 4.527 -0.000 0.000 0.367 29 F C 0.975 176.759 175.800 -0.027 0.000 1.272 29 F CA -0.760 57.228 58.000 -0.019 0.000 1.172 29 F CB 0.557 39.493 39.000 -0.107 0.000 1.552 29 F HN 0.194 nan 8.300 nan 0.000 0.616 30 A N 5.402 128.031 122.820 -0.319 0.000 1.915 30 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 30 A C -0.723 176.711 177.584 -0.250 0.000 1.198 30 A CA 2.155 54.043 52.037 -0.248 0.000 0.647 30 A CB -1.757 17.091 19.000 -0.254 0.000 0.825 30 A HN 0.606 nan 8.150 nan 0.000 0.456 31 P HA -0.017 nan 4.420 nan 0.000 0.234 31 P C 0.082 177.343 177.300 -0.065 0.000 1.162 31 P CA 0.959 63.914 63.100 -0.242 0.000 0.759 31 P CB -0.134 31.385 31.700 -0.302 0.000 0.813 32 L N -2.415 118.795 121.223 -0.022 0.000 3.320 32 L HA 0.287 4.627 4.340 -0.000 0.000 0.331 32 L C 0.065 176.981 176.870 0.076 0.000 1.306 32 L CA -0.068 54.789 54.840 0.028 0.000 0.892 32 L CB 0.336 42.373 42.059 -0.036 0.000 1.337 32 L HN -0.121 nan 8.230 nan 0.000 0.604 33 L N 0.071 121.328 121.223 0.055 0.000 2.183 33 L HA 0.726 5.066 4.340 -0.000 0.000 0.253 33 L C -0.272 176.652 176.870 0.091 0.000 1.048 33 L CA -0.530 54.356 54.840 0.076 0.000 0.890 33 L CB 2.328 44.419 42.059 0.053 0.000 1.476 33 L HN 0.228 nan 8.230 nan 0.000 0.455 34 E N -1.400 118.864 120.200 0.107 0.000 2.238 34 E HA 0.173 4.523 4.350 -0.000 0.000 0.252 34 E C -0.591 176.060 176.600 0.085 0.000 1.317 34 E CA -0.758 55.699 56.400 0.096 0.000 0.921 34 E CB 1.180 30.954 29.700 0.124 0.000 1.626 34 E HN 0.190 nan 8.360 nan 0.000 0.488 35 K N 0.221 120.659 120.400 0.062 0.000 1.965 35 K HA -0.111 4.209 4.320 -0.000 0.000 0.214 35 K C 0.942 177.574 176.600 0.053 0.000 1.042 35 K CA 2.272 58.585 56.287 0.044 0.000 0.950 35 K CB -0.731 31.784 32.500 0.024 0.000 0.733 35 K HN 0.660 nan 8.250 nan 0.000 0.441 36 N N -0.847 117.877 118.700 0.039 0.000 3.834 36 N HA -0.268 4.472 4.740 -0.000 0.000 0.233 36 N C -0.942 174.579 175.510 0.019 0.000 0.206 36 N CA 2.494 55.562 53.050 0.030 0.000 3.376 36 N CB -1.383 37.157 38.487 0.087 0.000 1.283 36 N HN 0.401 nan 8.380 nan 0.000 0.267 37 S N 0.485 116.205 115.700 0.033 0.000 3.303 37 S HA -0.187 4.283 4.470 -0.000 0.000 0.856 37 S C 0.014 174.628 174.600 0.025 0.000 1.103 37 S CA 1.133 59.349 58.200 0.026 0.000 1.118 37 S CB -0.261 62.949 63.200 0.017 0.000 0.839 37 S HN 0.599 nan 8.310 nan 0.000 0.272 38 K N 2.566 122.985 120.400 0.032 0.000 2.168 38 K HA 0.150 4.470 4.320 -0.000 0.000 0.244 38 K C 1.636 178.251 176.600 0.024 0.000 1.065 38 K CA 0.667 56.975 56.287 0.035 0.000 0.808 38 K CB -0.109 32.416 32.500 0.042 0.000 1.080 38 K HN 1.217 nan 8.250 nan 0.000 0.526 39 S N -2.920 112.796 115.700 0.026 0.000 2.760 39 S HA 0.135 4.605 4.470 -0.000 0.000 0.263 39 S C 1.028 175.640 174.600 0.021 0.000 1.007 39 S CA 0.431 58.642 58.200 0.018 0.000 1.358 39 S CB 0.237 63.445 63.200 0.013 0.000 1.228 39 S HN 0.865 nan 8.310 nan 0.000 0.684 40 G N 1.708 110.525 108.800 0.029 0.000 2.212 40 G HA2 0.048 4.008 3.960 -0.000 0.000 0.267 40 G HA3 0.048 4.008 3.960 -0.000 0.000 0.267 40 G C 1.309 176.224 174.900 0.025 0.000 1.002 40 G CA 0.570 45.687 45.100 0.030 0.000 0.729 40 G HN 2.064 nan 8.290 nan 0.000 0.517 41 G N -1.666 107.149 108.800 0.025 0.000 2.295 41 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.287 41 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.287 41 G C 0.204 175.112 174.900 0.012 0.000 1.055 41 G CA 1.173 46.285 45.100 0.020 0.000 0.922 41 G HN 0.987 nan 8.290 nan 0.000 0.503 42 R N -0.535 119.971 120.500 0.011 0.000 2.787 42 R HA 0.607 4.947 4.340 -0.000 0.000 0.271 42 R C 0.729 177.031 176.300 0.004 0.000 0.993 42 R CA -0.532 55.573 56.100 0.008 0.000 0.993 42 R CB 0.844 31.149 30.300 0.009 0.000 1.155 42 R HN 0.393 nan 8.270 nan 0.000 0.486 43 N N -0.213 118.489 118.700 0.003 0.000 2.514 43 N HA 0.090 4.830 4.740 -0.000 0.000 0.299 43 N C 0.095 175.605 175.510 -0.001 0.000 1.292 43 N CA -0.728 52.321 53.050 -0.001 0.000 0.963 43 N CB 0.643 39.129 38.487 -0.002 0.000 1.124 43 N HN 0.404 nan 8.380 nan 0.000 0.580 44 N N 0.872 119.570 118.700 -0.003 0.000 2.083 44 N HA -0.100 4.640 4.740 -0.000 0.000 0.190 44 N C 0.859 176.368 175.510 -0.001 0.000 1.047 44 N CA 1.222 54.270 53.050 -0.003 0.000 0.845 44 N CB -1.176 37.308 38.487 -0.005 0.000 1.025 44 N HN 0.506 nan 8.380 nan 0.000 0.428 45 N N 0.618 119.318 118.700 -0.001 0.000 2.580 45 N HA -0.095 4.645 4.740 -0.000 0.000 0.193 45 N C 1.339 176.852 175.510 0.004 0.000 1.075 45 N CA 1.165 54.216 53.050 0.002 0.000 0.921 45 N CB -0.530 37.958 38.487 0.002 0.000 0.950 45 N HN 0.528 nan 8.380 nan 0.000 0.449 46 G N -0.245 108.557 108.800 0.004 0.000 2.377 46 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.250 46 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.250 46 G C 0.378 175.283 174.900 0.009 0.000 1.039 46 G CA 0.428 45.532 45.100 0.006 0.000 0.625 46 G HN 0.431 nan 8.290 nan 0.000 0.526 47 R N 0.222 120.728 120.500 0.011 0.000 2.694 47 R HA 0.510 4.850 4.340 -0.000 0.000 0.268 47 R C 0.690 177.001 176.300 0.018 0.000 1.061 47 R CA -0.121 55.989 56.100 0.017 0.000 1.133 47 R CB 0.464 30.778 30.300 0.023 0.000 1.020 47 R HN 0.361 nan 8.270 nan 0.000 0.475 48 I N 1.277 121.863 120.570 0.026 0.000 2.428 48 I HA 0.028 4.198 4.170 -0.000 0.000 0.289 48 I C 1.440 177.577 176.117 0.032 0.000 1.019 48 I CA 0.061 61.375 61.300 0.024 0.000 1.351 48 I CB 1.642 39.654 38.000 0.020 0.000 1.412 48 I HN 0.822 nan 8.210 nan 0.000 0.513 49 T N -0.492 114.072 114.554 0.016 0.000 3.071 49 T HA 0.084 4.434 4.350 -0.000 0.000 0.239 49 T C 0.721 175.423 174.700 0.004 0.000 0.997 49 T CA 0.249 62.350 62.100 0.002 0.000 1.134 49 T CB 0.110 68.970 68.868 -0.013 0.000 0.928 49 T HN 0.643 nan 8.240 nan 0.000 0.453 50 T N 0.496 115.055 114.554 0.009 0.000 2.863 50 T HA 0.798 5.148 4.350 -0.000 0.000 0.285 50 T C -0.488 174.208 174.700 -0.007 0.000 1.009 50 T CA -1.032 61.080 62.100 0.020 0.000 0.989 50 T CB 2.709 71.596 68.868 0.032 0.000 1.004 50 T HN 0.095 nan 8.240 nan 0.000 0.455 51 R N 0.192 120.652 120.500 -0.067 0.000 2.527 51 R HA 0.526 4.866 4.340 -0.000 0.000 0.236 51 R C 0.183 176.367 176.300 -0.192 0.000 1.257 51 R CA -0.504 55.419 56.100 -0.294 0.000 1.088 51 R CB -0.409 29.432 30.300 -0.765 0.000 1.396 51 R HN 1.026 nan 8.270 nan 0.000 0.571 52 H N -2.367 116.737 119.070 0.056 0.000 2.741 52 H HA -0.195 4.361 4.556 -0.000 0.000 0.305 52 H C -0.716 174.641 175.328 0.047 0.000 1.169 52 H CA 0.570 56.647 56.048 0.047 0.000 1.144 52 H CB -1.663 28.127 29.762 0.047 0.000 1.397 52 H HN 0.269 nan 8.280 nan 0.000 0.409 53 I N -0.190 120.438 120.570 0.098 0.000 2.545 53 I HA 0.711 4.881 4.170 -0.000 0.000 0.292 53 I C 0.170 176.328 176.117 0.068 0.000 1.040 53 I CA 0.679 62.031 61.300 0.086 0.000 1.068 53 I CB 2.116 40.160 38.000 0.072 0.000 1.251 53 I HN 0.401 nan 8.210 nan 0.000 0.424 54 G N 4.292 113.137 108.800 0.075 0.000 2.380 54 G HA2 0.608 4.568 3.960 -0.000 0.000 0.250 54 G HA3 0.608 4.568 3.960 -0.000 0.000 0.250 54 G C -0.635 174.313 174.900 0.080 0.000 1.578 54 G CA -0.046 45.094 45.100 0.068 0.000 0.974 54 G HN 1.784 nan 8.290 nan 0.000 0.680 55 G N -0.093 108.759 108.800 0.086 0.000 2.302 55 G HA2 0.680 4.640 3.960 -0.000 0.000 0.276 55 G HA3 0.680 4.640 3.960 -0.000 0.000 0.276 55 G C 1.014 175.995 174.900 0.135 0.000 1.316 55 G CA 1.495 46.657 45.100 0.105 0.000 0.988 55 G HN 2.908 nan 8.290 nan 0.000 0.479 56 G N -0.847 108.062 108.800 0.182 0.000 2.972 56 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.265 56 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.265 56 G C 0.102 175.176 174.900 0.291 0.000 1.506 56 G CA 1.001 46.255 45.100 0.258 0.000 1.016 56 G HN 1.765 nan 8.290 nan 0.000 0.563 57 H N 0.460 119.575 119.070 0.074 0.000 3.012 57 H HA 0.351 4.907 4.556 -0.000 0.000 0.367 57 H C 0.942 176.296 175.328 0.044 0.000 1.211 57 H CA -0.302 55.774 56.048 0.048 0.000 1.139 57 H CB 1.929 31.712 29.762 0.035 0.000 1.838 57 H HN 0.430 nan 8.280 nan 0.000 0.550 58 K N 0.969 121.396 120.400 0.045 0.000 2.020 58 K HA -0.141 4.179 4.320 -0.000 0.000 0.212 58 K C -0.212 176.442 176.600 0.089 0.000 1.050 58 K CA 1.257 57.572 56.287 0.046 0.000 0.929 58 K CB 0.034 32.541 32.500 0.011 0.000 0.714 58 K HN 0.562 nan 8.250 nan 0.000 0.443 59 Q N -1.081 118.791 119.800 0.121 0.000 2.798 59 Q HA -0.129 4.211 4.340 -0.000 0.000 0.167 59 Q C -1.401 174.651 176.000 0.087 0.000 1.478 59 Q CA 0.088 55.952 55.803 0.101 0.000 0.498 59 Q CB -0.696 28.102 28.738 0.100 0.000 0.665 59 Q HN 0.512 nan 8.270 nan 0.000 0.319 60 A N 3.897 126.760 122.820 0.072 0.000 2.252 60 A HA 0.499 4.819 4.320 -0.000 0.000 0.309 60 A C -0.869 176.773 177.584 0.097 0.000 1.285 60 A CA -0.384 51.703 52.037 0.084 0.000 0.900 60 A CB 0.388 19.426 19.000 0.063 0.000 1.157 60 A HN 0.552 nan 8.150 nan 0.000 0.536 61 Y N 2.708 123.018 120.300 0.018 0.000 2.610 61 Y HA 0.335 4.885 4.550 -0.000 0.000 0.332 61 Y C 0.540 176.463 175.900 0.039 0.000 1.201 61 Y CA 0.673 58.784 58.100 0.017 0.000 1.465 61 Y CB 0.455 38.932 38.460 0.028 0.000 1.283 61 Y HN 0.730 nan 8.280 nan 0.000 0.563 62 R N 5.072 125.181 120.500 -0.652 0.000 2.720 62 R HA 0.282 4.622 4.340 -0.000 0.000 0.272 62 R C 0.647 176.616 176.300 -0.551 0.000 0.991 62 R CA -0.671 55.208 56.100 -0.368 0.000 1.010 62 R CB 0.683 30.846 30.300 -0.229 0.000 1.141 62 R HN 0.627 nan 8.270 nan 0.000 0.494 63 I N 0.615 121.134 120.570 -0.086 0.000 2.058 63 I HA -0.143 4.027 4.170 -0.000 0.000 0.235 63 I C 0.339 176.385 176.117 -0.119 0.000 1.053 63 I CA 1.150 62.431 61.300 -0.032 0.000 1.313 63 I CB -0.609 37.412 38.000 0.034 0.000 1.039 63 I HN 0.380 nan 8.210 nan 0.000 0.396 64 V N 2.457 122.306 119.914 -0.107 0.000 3.556 64 V HA -0.187 3.933 4.120 -0.000 0.000 0.463 64 V C -0.079 175.798 176.094 -0.361 0.000 0.681 64 V CA -0.042 62.057 62.300 -0.335 0.000 1.957 64 V CB -1.380 30.055 31.823 -0.646 0.000 2.397 64 V HN 0.650 nan 8.190 nan 0.000 0.496 65 D N 4.739 125.019 120.400 -0.200 0.000 2.359 65 D HA 0.307 4.947 4.640 -0.000 0.000 0.250 65 D C 0.576 176.802 176.300 -0.123 0.000 1.264 65 D CA 0.154 54.096 54.000 -0.098 0.000 0.911 65 D CB 0.232 41.029 40.800 -0.005 0.000 1.056 65 D HN 0.366 nan 8.370 nan 0.000 0.499 66 F N 2.551 122.518 119.950 0.028 0.000 2.059 66 F HA 0.014 4.541 4.527 -0.000 0.000 0.289 66 F C 1.470 177.272 175.800 0.004 0.000 1.128 66 F CA 0.305 58.310 58.000 0.010 0.000 1.181 66 F CB -0.064 38.947 39.000 0.020 0.000 1.012 66 F HN 0.235 nan 8.300 nan 0.000 0.473 67 K N 2.331 122.865 120.400 0.223 0.000 2.237 67 K HA 0.144 4.464 4.320 -0.000 0.000 0.283 67 K C -0.595 176.055 176.600 0.083 0.000 1.080 67 K CA -0.013 56.344 56.287 0.118 0.000 0.965 67 K CB 0.041 32.594 32.500 0.088 0.000 1.098 67 K HN 0.144 nan 8.250 nan 0.000 0.434 68 R N 3.758 124.301 120.500 0.071 0.000 2.441 68 R HA 0.061 4.401 4.340 -0.000 0.000 0.300 68 R C -0.080 176.253 176.300 0.055 0.000 1.284 68 R CA -0.166 55.973 56.100 0.066 0.000 1.069 68 R CB 0.026 30.365 30.300 0.065 0.000 1.087 68 R HN 0.703 nan 8.270 nan 0.000 0.519 69 N N 1.819 120.540 118.700 0.037 0.000 2.440 69 N HA -0.022 4.718 4.740 -0.000 0.000 0.264 69 N C 0.248 175.755 175.510 -0.005 0.000 1.328 69 N CA -0.319 52.739 53.050 0.013 0.000 0.882 69 N CB -0.132 38.352 38.487 -0.005 0.000 1.122 69 N HN 0.120 nan 8.380 nan 0.000 0.422 70 K N 0.891 121.252 120.400 -0.064 0.000 3.156 70 K HA -0.169 4.151 4.320 -0.000 0.000 0.266 70 K C -1.399 175.164 176.600 -0.061 0.000 0.966 70 K CA 0.371 56.569 56.287 -0.150 0.000 0.719 70 K CB -1.541 30.734 32.500 -0.375 0.000 1.333 70 K HN 0.440 nan 8.250 nan 0.000 0.468 71 D N -0.729 119.662 120.400 -0.016 0.000 2.372 71 D HA 0.372 5.012 4.640 -0.000 0.000 0.243 71 D C 1.453 177.770 176.300 0.029 0.000 1.297 71 D CA 1.003 55.017 54.000 0.023 0.000 0.958 71 D CB 0.134 40.944 40.800 0.016 0.000 1.114 71 D HN 0.309 nan 8.370 nan 0.000 0.496 72 G N -0.604 108.219 108.800 0.039 0.000 2.320 72 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.291 72 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.291 72 G C -0.109 174.821 174.900 0.050 0.000 0.994 72 G CA 0.164 45.286 45.100 0.037 0.000 0.760 72 G HN 0.279 nan 8.290 nan 0.000 0.514 73 I N 1.303 121.925 120.570 0.087 0.000 2.410 73 I HA 0.318 4.488 4.170 -0.000 0.000 0.286 73 I C -2.075 174.159 176.117 0.196 0.000 1.009 73 I CA -3.522 57.853 61.300 0.126 0.000 1.111 73 I CB 1.528 39.593 38.000 0.108 0.000 1.262 73 I HN -0.159 nan 8.210 nan 0.000 0.443 74 P HA 0.176 nan 4.420 nan 0.000 0.263 74 P C -0.731 176.589 177.300 0.032 0.000 1.195 74 P CA -0.066 63.071 63.100 0.061 0.000 0.762 74 P CB 0.955 32.676 31.700 0.035 0.000 0.799 75 A N 3.700 126.451 122.820 -0.115 0.000 2.374 75 A HA 0.595 4.915 4.320 -0.000 0.000 0.305 75 A C -0.425 177.019 177.584 -0.233 0.000 1.053 75 A CA -0.694 51.134 52.037 -0.349 0.000 0.726 75 A CB 1.733 20.151 19.000 -0.971 0.000 1.229 75 A HN 0.416 nan 8.150 nan 0.000 0.431 76 V N 2.019 121.821 119.914 -0.188 0.000 2.409 76 V HA 0.747 4.867 4.120 -0.000 0.000 0.291 76 V C 0.210 176.230 176.094 -0.122 0.000 1.020 76 V CA -0.645 61.582 62.300 -0.121 0.000 0.848 76 V CB 0.688 32.468 31.823 -0.073 0.000 0.990 76 V HN 1.434 nan 8.190 nan 0.000 0.430 77 V N 2.210 122.063 119.914 -0.101 0.000 2.872 77 V HA 0.394 4.514 4.120 -0.000 0.000 0.307 77 V C 0.850 176.907 176.094 -0.060 0.000 1.072 77 V CA 0.373 62.623 62.300 -0.083 0.000 1.148 77 V CB 0.453 32.243 31.823 -0.054 0.000 0.954 77 V HN 1.036 nan 8.190 nan 0.000 0.490 78 E N 2.522 122.688 120.200 -0.057 0.000 2.306 78 E HA 0.221 4.571 4.350 -0.000 0.000 0.201 78 E C 0.733 177.335 176.600 0.003 0.000 0.874 78 E CA 0.323 56.699 56.400 -0.039 0.000 0.972 78 E CB 0.670 30.326 29.700 -0.074 0.000 0.957 78 E HN 0.931 nan 8.360 nan 0.000 0.492 79 R N -0.744 119.765 120.500 0.015 0.000 2.909 79 R HA 0.646 4.986 4.340 -0.000 0.000 0.262 79 R C -1.695 174.641 176.300 0.061 0.000 1.095 79 R CA -0.837 55.308 56.100 0.075 0.000 0.965 79 R CB 0.901 31.285 30.300 0.139 0.000 1.300 79 R HN -0.154 nan 8.270 nan 0.000 0.442 80 L N 0.435 121.713 121.223 0.092 0.000 2.513 80 L HA 0.496 4.836 4.340 -0.000 0.000 0.261 80 L C -0.882 176.039 176.870 0.085 0.000 0.945 80 L CA -0.534 54.341 54.840 0.058 0.000 0.848 80 L CB 2.183 44.265 42.059 0.038 0.000 1.334 80 L HN 0.863 nan 8.230 nan 0.000 0.407 81 E N 0.990 121.211 120.200 0.035 0.000 2.446 81 E HA 0.335 4.685 4.350 -0.000 0.000 0.267 81 E C -1.563 175.079 176.600 0.070 0.000 0.955 81 E CA -0.820 55.617 56.400 0.061 0.000 0.842 81 E CB 2.410 32.131 29.700 0.035 0.000 1.504 81 E HN 0.491 nan 8.360 nan 0.000 0.438 82 Y N 1.202 121.463 120.300 -0.065 0.000 2.434 82 Y HA 0.167 4.717 4.550 -0.000 0.000 0.341 82 Y C -0.462 175.380 175.900 -0.096 0.000 0.965 82 Y CA -0.885 57.173 58.100 -0.069 0.000 1.205 82 Y CB 0.973 39.414 38.460 -0.032 0.000 1.121 82 Y HN 0.423 nan 8.280 nan 0.000 0.507 83 D N 9.306 129.408 120.400 -0.498 0.000 2.359 83 D HA 0.087 4.727 4.640 -0.000 0.000 0.250 83 D C -1.820 173.913 176.300 -0.946 0.000 1.264 83 D CA -2.345 51.303 54.000 -0.587 0.000 0.911 83 D CB 1.374 41.919 40.800 -0.424 0.000 1.056 83 D HN 0.387 nan 8.370 nan 0.000 0.499 84 P HA -0.041 nan 4.420 nan 0.000 0.244 84 P C -0.087 177.069 177.300 -0.241 0.000 1.211 84 P CA 0.346 63.076 63.100 -0.617 0.000 0.760 84 P CB 0.276 31.825 31.700 -0.252 0.000 0.961 85 N N 0.244 118.824 118.700 -0.201 0.000 2.299 85 N HA 0.017 4.757 4.740 -0.000 0.000 0.187 85 N C 0.619 176.135 175.510 0.010 0.000 1.099 85 N CA 0.126 53.168 53.050 -0.014 0.000 0.867 85 N CB 0.069 38.613 38.487 0.096 0.000 0.974 85 N HN 0.332 nan 8.380 nan 0.000 0.477 86 R N -1.152 119.310 120.500 -0.063 0.000 2.584 86 R HA 0.375 4.715 4.340 -0.000 0.000 0.276 86 R C 0.131 176.471 176.300 0.067 0.000 1.046 86 R CA -0.466 55.645 56.100 0.018 0.000 0.906 86 R CB 0.941 31.256 30.300 0.025 0.000 1.215 86 R HN -0.055 nan 8.270 nan 0.000 0.449 87 S N 1.546 117.295 115.700 0.082 0.000 2.387 87 S HA -0.190 4.280 4.470 -0.000 0.000 0.230 87 S C 1.319 175.944 174.600 0.042 0.000 1.035 87 S CA 0.988 59.206 58.200 0.030 0.000 1.014 87 S CB -0.437 62.621 63.200 -0.237 0.000 0.836 87 S HN 0.813 nan 8.310 nan 0.000 0.466 88 A N 2.080 124.921 122.820 0.034 0.000 2.346 88 A HA 0.407 4.727 4.320 -0.000 0.000 0.252 88 A C 0.549 178.203 177.584 0.117 0.000 1.089 88 A CA -0.458 51.609 52.037 0.049 0.000 0.797 88 A CB -0.063 18.969 19.000 0.052 0.000 1.047 88 A HN 0.564 nan 8.150 nan 0.000 0.494 89 N N -1.346 117.408 118.700 0.090 0.000 2.431 89 N HA 0.673 5.413 4.740 -0.000 0.000 0.289 89 N C -0.911 174.600 175.510 0.000 0.000 1.277 89 N CA -0.418 52.689 53.050 0.096 0.000 0.972 89 N CB 0.777 39.306 38.487 0.070 0.000 1.143 89 N HN 0.584 nan 8.380 nan 0.000 0.578 90 I N -0.737 119.807 120.570 -0.043 0.000 3.004 90 I HA 0.508 4.678 4.170 -0.000 0.000 0.305 90 I C -1.565 174.497 176.117 -0.092 0.000 1.312 90 I CA -0.442 60.776 61.300 -0.137 0.000 0.992 90 I CB 2.109 39.899 38.000 -0.351 0.000 1.282 90 I HN 0.566 nan 8.210 nan 0.000 0.449 91 A N 4.517 127.305 122.820 -0.053 0.000 2.469 91 A HA 0.811 5.131 4.320 -0.000 0.000 0.299 91 A C -1.918 175.729 177.584 0.106 0.000 1.098 91 A CA -0.503 51.542 52.037 0.014 0.000 0.737 91 A CB 1.692 20.693 19.000 0.001 0.000 1.312 91 A HN 0.505 nan 8.150 nan 0.000 0.414 92 L N 2.018 123.284 121.223 0.071 0.000 2.276 92 L HA 0.461 4.801 4.340 -0.000 0.000 0.286 92 L C 0.919 177.738 176.870 -0.085 0.000 1.061 92 L CA 0.278 55.119 54.840 0.002 0.000 0.807 92 L CB 1.554 43.555 42.059 -0.096 0.000 1.177 92 L HN 0.596 nan 8.230 nan 0.000 0.429 93 V N 5.923 125.760 119.914 -0.128 0.000 2.492 93 V HA 0.143 4.263 4.120 -0.000 0.000 0.241 93 V C 0.590 176.530 176.094 -0.257 0.000 1.041 93 V CA 0.426 62.600 62.300 -0.209 0.000 1.057 93 V CB -0.045 31.618 31.823 -0.267 0.000 0.711 93 V HN 0.872 nan 8.190 nan 0.000 0.468 94 L N 0.822 121.936 121.223 -0.181 0.000 3.181 94 L HA -0.242 4.098 4.340 -0.000 0.000 0.569 94 L C -1.121 175.678 176.870 -0.119 0.000 1.002 94 L CA 0.763 55.541 54.840 -0.103 0.000 1.276 94 L CB -1.110 40.889 42.059 -0.099 0.000 1.285 94 L HN 0.392 nan 8.230 nan 0.000 0.642 95 Y N 4.874 125.147 120.300 -0.046 0.000 2.307 95 Y HA 0.297 4.847 4.550 -0.000 0.000 0.324 95 Y C 1.515 177.400 175.900 -0.024 0.000 1.238 95 Y CA -0.598 57.483 58.100 -0.030 0.000 1.280 95 Y CB 0.624 39.069 38.460 -0.026 0.000 1.248 95 Y HN 0.397 nan 8.280 nan 0.000 0.508 96 K N 1.544 122.019 120.400 0.125 0.000 2.665 96 K HA -0.117 4.203 4.320 -0.000 0.000 0.196 96 K C -0.187 176.457 176.600 0.073 0.000 1.021 96 K CA 0.716 57.045 56.287 0.069 0.000 1.066 96 K CB -0.357 32.171 32.500 0.046 0.000 0.849 96 K HN 0.749 nan 8.250 nan 0.000 0.500 97 D N -1.337 119.125 120.400 0.103 0.000 2.970 97 D HA 0.109 4.749 4.640 -0.000 0.000 0.236 97 D C 1.299 177.624 176.300 0.041 0.000 1.415 97 D CA 1.013 55.046 54.000 0.055 0.000 1.279 97 D CB 0.257 41.072 40.800 0.025 0.000 0.932 97 D HN 0.039 nan 8.370 nan 0.000 0.216 98 G N -0.491 108.331 108.800 0.035 0.000 2.579 98 G HA2 0.112 4.071 3.960 -0.000 0.000 0.160 98 G HA3 0.112 4.071 3.960 -0.000 0.000 0.160 98 G C -0.025 174.896 174.900 0.035 0.000 1.386 98 G CA -0.053 45.062 45.100 0.024 0.000 0.713 98 G HN 0.364 nan 8.290 nan 0.000 0.688 99 E N 0.770 120.974 120.200 0.006 0.000 2.458 99 E HA 0.230 4.580 4.350 -0.000 0.000 0.264 99 E C -0.545 176.112 176.600 0.095 0.000 1.097 99 E CA 0.328 56.736 56.400 0.013 0.000 0.973 99 E CB 0.364 30.032 29.700 -0.052 0.000 0.963 99 E HN 0.220 nan 8.360 nan 0.000 0.451 100 R N 2.747 123.285 120.500 0.062 0.000 2.514 100 R HA 0.405 4.745 4.340 -0.000 0.000 0.296 100 R C -0.497 175.787 176.300 -0.028 0.000 1.012 100 R CA -0.697 55.433 56.100 0.049 0.000 0.897 100 R CB 1.854 32.096 30.300 -0.097 0.000 1.184 100 R HN 0.471 nan 8.270 nan 0.000 0.440 101 R N 1.350 121.874 120.500 0.039 0.000 2.856 101 R HA 0.383 4.723 4.340 -0.000 0.000 0.258 101 R C -0.831 175.432 176.300 -0.062 0.000 1.066 101 R CA -1.059 55.026 56.100 -0.026 0.000 1.045 101 R CB 1.155 31.500 30.300 0.076 0.000 1.178 101 R HN 0.364 nan 8.270 nan 0.000 0.499 102 Y N 1.256 121.512 120.300 -0.075 0.000 2.404 102 Y HA 0.216 4.766 4.550 -0.000 0.000 0.344 102 Y C 0.248 176.059 175.900 -0.147 0.000 0.995 102 Y CA -0.794 57.233 58.100 -0.123 0.000 1.201 102 Y CB 0.397 38.766 38.460 -0.152 0.000 1.151 102 Y HN 0.360 nan 8.280 nan 0.000 0.517 103 I N 4.301 124.910 120.570 0.066 0.000 2.577 103 I HA 0.359 4.529 4.170 -0.000 0.000 0.305 103 I C -1.186 174.886 176.117 -0.076 0.000 0.986 103 I CA -1.089 60.188 61.300 -0.038 0.000 1.189 103 I CB 1.202 39.178 38.000 -0.040 0.000 1.355 103 I HN 0.378 nan 8.210 nan 0.000 0.476 104 L N 7.409 128.562 121.223 -0.117 0.000 2.385 104 L HA 0.499 4.839 4.340 -0.000 0.000 0.285 104 L C 0.270 177.145 176.870 0.009 0.000 1.125 104 L CA 0.008 54.792 54.840 -0.092 0.000 0.890 104 L CB -0.464 41.520 42.059 -0.125 0.000 1.251 104 L HN 0.762 nan 8.230 nan 0.000 0.445 105 A N 7.572 130.414 122.820 0.036 0.000 2.566 105 A HA 0.361 4.681 4.320 -0.000 0.000 0.245 105 A C -2.109 175.576 177.584 0.168 0.000 1.056 105 A CA -0.424 51.661 52.037 0.079 0.000 0.757 105 A CB -0.713 18.308 19.000 0.037 0.000 0.979 105 A HN 0.596 nan 8.150 nan 0.000 0.508 106 P HA 0.299 nan 4.420 nan 0.000 0.346 106 P C 0.639 177.924 177.300 -0.025 0.000 1.306 106 P CA -0.411 62.737 63.100 0.081 0.000 0.778 106 P CB 0.481 32.254 31.700 0.122 0.000 1.710 107 K N -1.082 119.264 120.400 -0.090 0.000 2.097 107 K HA 0.053 4.373 4.320 -0.000 0.000 0.205 107 K C 1.087 177.665 176.600 -0.037 0.000 1.050 107 K CA 1.353 57.597 56.287 -0.071 0.000 0.938 107 K CB -1.231 31.210 32.500 -0.097 0.000 0.718 107 K HN 0.380 nan 8.250 nan 0.000 0.442 108 G N 2.038 110.824 108.800 -0.024 0.000 2.857 108 G HA2 0.357 4.317 3.960 -0.000 0.000 0.326 108 G HA3 0.357 4.317 3.960 -0.000 0.000 0.326 108 G C 0.262 175.161 174.900 -0.002 0.000 0.950 108 G CA -0.627 44.466 45.100 -0.013 0.000 1.400 108 G HN 0.147 nan 8.290 nan 0.000 0.473 109 L N 1.213 122.434 121.223 -0.003 0.000 2.610 109 L HA 0.155 4.495 4.340 -0.000 0.000 0.232 109 L C 1.745 178.614 176.870 -0.003 0.000 1.149 109 L CA 0.005 54.846 54.840 0.002 0.000 0.872 109 L CB -0.224 41.836 42.059 0.001 0.000 0.992 109 L HN 0.369 nan 8.230 nan 0.000 0.447 110 K N 2.110 122.506 120.400 -0.007 0.000 2.550 110 K HA 0.097 4.417 4.320 -0.000 0.000 0.280 110 K C 0.100 176.693 176.600 -0.011 0.000 0.987 110 K CA 0.018 56.299 56.287 -0.010 0.000 1.048 110 K CB 0.514 33.007 32.500 -0.012 0.000 0.879 110 K HN 0.137 nan 8.250 nan 0.000 0.491 111 A N 3.431 126.244 122.820 -0.011 0.000 2.294 111 A HA 0.519 4.839 4.320 -0.000 0.000 0.316 111 A C 0.714 178.288 177.584 -0.017 0.000 1.359 111 A CA 0.308 52.337 52.037 -0.013 0.000 0.956 111 A CB 0.316 19.312 19.000 -0.006 0.000 1.155 111 A HN 0.961 nan 8.150 nan 0.000 0.544 112 G N 2.048 110.833 108.800 -0.025 0.000 2.370 112 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.174 112 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.174 112 G C -0.473 174.410 174.900 -0.028 0.000 1.002 112 G CA -0.309 44.776 45.100 -0.025 0.000 0.730 112 G HN 0.625 nan 8.290 nan 0.000 0.497 113 D N 1.381 121.763 120.400 -0.029 0.000 2.401 113 D HA 0.261 4.901 4.640 -0.000 0.000 0.254 113 D C 0.466 176.741 176.300 -0.041 0.000 1.192 113 D CA 0.519 54.502 54.000 -0.028 0.000 0.885 113 D CB 1.071 41.857 40.800 -0.023 0.000 1.147 113 D HN 0.378 nan 8.370 nan 0.000 0.478 114 Q N 3.001 122.781 119.800 -0.033 0.000 2.406 114 Q HA 0.330 4.670 4.340 -0.000 0.000 0.242 114 Q C -0.187 175.792 176.000 -0.035 0.000 1.036 114 Q CA -0.397 55.382 55.803 -0.039 0.000 0.904 114 Q CB 0.365 29.088 28.738 -0.025 0.000 1.244 114 Q HN 0.579 nan 8.270 nan 0.000 0.478 115 I N -0.490 120.046 120.570 -0.056 0.000 3.023 115 I HA 0.637 4.807 4.170 -0.000 0.000 0.312 115 I C -0.822 175.274 176.117 -0.035 0.000 1.056 115 I CA -0.849 60.426 61.300 -0.041 0.000 1.033 115 I CB 2.274 40.241 38.000 -0.055 0.000 1.233 115 I HN 0.542 nan 8.210 nan 0.000 0.462 116 Q N 0.889 120.690 119.800 0.002 0.000 2.832 116 Q HA 0.546 4.886 4.340 -0.000 0.000 0.322 116 Q C -1.843 174.191 176.000 0.057 0.000 0.842 116 Q CA -0.858 54.971 55.803 0.042 0.000 0.780 116 Q CB 2.583 31.346 28.738 0.042 0.000 1.411 116 Q HN 0.964 nan 8.270 nan 0.000 0.490 117 S N -1.081 114.663 115.700 0.074 0.000 2.543 117 S HA 0.918 5.388 4.470 -0.000 0.000 0.273 117 S C -0.648 173.982 174.600 0.051 0.000 1.152 117 S CA -0.167 58.069 58.200 0.061 0.000 0.910 117 S CB 1.931 65.175 63.200 0.073 0.000 1.105 117 S HN 1.058 nan 8.310 nan 0.000 0.465 118 G N 0.381 109.203 108.800 0.037 0.000 2.328 118 G HA2 0.391 4.351 3.960 -0.000 0.000 0.299 118 G HA3 0.391 4.351 3.960 -0.000 0.000 0.299 118 G C -0.072 174.842 174.900 0.023 0.000 1.435 118 G CA -0.137 44.980 45.100 0.028 0.000 0.865 118 G HN 1.198 nan 8.290 nan 0.000 0.601 119 V N 0.650 120.574 119.914 0.017 0.000 2.594 119 V HA -0.068 4.052 4.120 -0.000 0.000 0.253 119 V C 2.394 178.497 176.094 0.015 0.000 1.069 119 V CA 2.694 65.003 62.300 0.014 0.000 1.082 119 V CB -0.746 31.083 31.823 0.010 0.000 0.680 119 V HN 0.871 nan 8.190 nan 0.000 0.469 120 D N 1.112 121.521 120.400 0.016 0.000 2.297 120 D HA 0.222 4.862 4.640 -0.000 0.000 0.233 120 D C 1.136 177.447 176.300 0.018 0.000 1.056 120 D CA 0.917 54.926 54.000 0.015 0.000 0.938 120 D CB -0.460 40.349 40.800 0.014 0.000 1.048 120 D HN 0.579 nan 8.370 nan 0.000 0.442 121 A N 0.532 123.365 122.820 0.021 0.000 6.890 121 A HA 0.176 4.496 4.320 -0.000 0.000 0.242 121 A C 0.643 178.238 177.584 0.020 0.000 2.184 121 A CA 0.746 52.797 52.037 0.024 0.000 0.705 121 A CB -1.588 17.429 19.000 0.028 0.000 0.983 121 A HN 1.191 nan 8.150 nan 0.000 0.384 122 A N -1.427 121.405 122.820 0.020 0.000 2.599 122 A HA 0.753 5.073 4.320 -0.000 0.000 0.257 122 A C 1.082 178.677 177.584 0.019 0.000 1.641 122 A CA 0.803 52.850 52.037 0.016 0.000 0.842 122 A CB 0.117 19.125 19.000 0.014 0.000 1.599 122 A HN 2.150 nan 8.150 nan 0.000 0.585 123 I N -1.883 118.698 120.570 0.018 0.000 4.779 123 I HA 0.140 4.310 4.170 -0.000 0.000 0.339 123 I C 0.669 176.798 176.117 0.020 0.000 1.293 123 I CA 0.049 61.361 61.300 0.020 0.000 1.324 123 I CB 0.016 38.026 38.000 0.016 0.000 1.424 123 I HN 0.677 nan 8.210 nan 0.000 0.489 124 K N 3.296 123.706 120.400 0.016 0.000 2.397 124 K HA 0.161 4.481 4.320 -0.000 0.000 0.265 124 K C -2.307 174.307 176.600 0.023 0.000 0.982 124 K CA -0.994 55.301 56.287 0.013 0.000 0.931 124 K CB -0.670 31.835 32.500 0.008 0.000 0.943 124 K HN -0.024 nan 8.250 nan 0.000 0.501 125 P HA -0.047 nan 4.420 nan 0.000 0.268 125 P C 0.476 177.809 177.300 0.055 0.000 1.208 125 P CA 0.900 64.020 63.100 0.033 0.000 0.777 125 P CB 0.269 31.970 31.700 0.002 0.000 0.875 126 G N 0.552 109.420 108.800 0.114 0.000 2.147 126 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.244 126 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.244 126 G C -0.145 174.791 174.900 0.060 0.000 1.005 126 G CA -0.263 44.901 45.100 0.106 0.000 0.713 126 G HN 0.612 nan 8.290 nan 0.000 0.515 127 N N 0.439 119.180 118.700 0.067 0.000 2.354 127 N HA 0.577 5.317 4.740 -0.000 0.000 0.287 127 N C -0.245 175.298 175.510 0.055 0.000 1.016 127 N CA -0.156 52.922 53.050 0.047 0.000 0.871 127 N CB 1.595 40.104 38.487 0.037 0.000 1.299 127 N HN 0.129 nan 8.380 nan 0.000 0.482 128 T N 2.952 117.534 114.554 0.046 0.000 2.837 128 T HA 0.773 5.123 4.350 -0.000 0.000 0.285 128 T C -0.020 174.705 174.700 0.043 0.000 0.984 128 T CA -0.516 61.611 62.100 0.045 0.000 1.049 128 T CB 0.288 69.179 68.868 0.039 0.000 0.947 128 T HN 0.448 nan 8.240 nan 0.000 0.472 129 L N 0.338 121.586 121.223 0.040 0.000 2.700 129 L HA 0.556 4.896 4.340 -0.000 0.000 0.255 129 L C -3.139 173.750 176.870 0.031 0.000 0.933 129 L CA -2.371 52.489 54.840 0.034 0.000 0.920 129 L CB 1.612 43.690 42.059 0.031 0.000 1.472 129 L HN 0.271 nan 8.230 nan 0.000 0.426 130 P HA 0.058 nan 4.420 nan 0.000 0.261 130 P C 0.575 177.888 177.300 0.020 0.000 1.183 130 P CA 0.167 63.278 63.100 0.019 0.000 0.761 130 P CB 0.817 32.525 31.700 0.012 0.000 0.785 131 M N 2.126 121.739 119.600 0.022 0.000 2.623 131 M HA -0.190 4.290 4.480 -0.000 0.000 0.258 131 M C 2.127 178.440 176.300 0.020 0.000 1.067 131 M CA 1.359 56.673 55.300 0.025 0.000 1.068 131 M CB -0.566 32.050 32.600 0.027 0.000 1.409 131 M HN 0.271 nan 8.290 nan 0.000 0.504 132 R N 1.284 121.792 120.500 0.014 0.000 2.139 132 R HA -0.135 4.205 4.340 -0.000 0.000 0.243 132 R C 0.865 177.172 176.300 0.011 0.000 1.145 132 R CA 1.579 57.684 56.100 0.008 0.000 0.976 132 R CB -0.169 30.132 30.300 0.001 0.000 0.866 132 R HN 0.368 nan 8.270 nan 0.000 0.449 133 N N 0.090 118.798 118.700 0.014 0.000 2.187 133 N HA 0.137 4.877 4.740 -0.000 0.000 0.212 133 N C -0.349 175.172 175.510 0.019 0.000 1.152 133 N CA 0.171 53.230 53.050 0.015 0.000 0.872 133 N CB 0.594 39.090 38.487 0.015 0.000 1.025 133 N HN 0.388 nan 8.380 nan 0.000 0.514 134 I N -1.421 119.162 120.570 0.022 0.000 2.433 134 I HA 0.581 4.751 4.170 -0.000 0.000 0.292 134 I C -2.482 173.650 176.117 0.024 0.000 1.001 134 I CA -2.233 59.082 61.300 0.025 0.000 1.119 134 I CB 1.943 39.962 38.000 0.032 0.000 1.289 134 I HN -0.310 nan 8.210 nan 0.000 0.438 135 P HA -0.039 nan 4.420 nan 0.000 0.267 135 P C 0.059 177.373 177.300 0.024 0.000 1.195 135 P CA -0.054 63.058 63.100 0.020 0.000 0.773 135 P CB 0.749 32.460 31.700 0.018 0.000 0.837 136 V N -1.454 118.474 119.914 0.023 0.000 2.811 136 V HA 0.516 4.635 4.120 -0.000 0.000 0.302 136 V C 1.387 177.497 176.094 0.026 0.000 1.063 136 V CA 0.547 62.862 62.300 0.026 0.000 1.088 136 V CB -0.147 31.690 31.823 0.024 0.000 0.982 136 V HN 1.016 nan 8.190 nan 0.000 0.485 137 G N 2.627 111.445 108.800 0.031 0.000 2.234 137 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.235 137 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.235 137 G C 0.454 175.376 174.900 0.037 0.000 0.997 137 G CA 0.146 45.266 45.100 0.033 0.000 0.623 137 G HN 1.267 nan 8.290 nan 0.000 0.514 138 S N 1.741 117.463 115.700 0.036 0.000 2.549 138 S HA 0.455 4.925 4.470 -0.000 0.000 0.286 138 S C 0.805 175.438 174.600 0.055 0.000 1.314 138 S CA 0.685 58.908 58.200 0.038 0.000 1.062 138 S CB 1.126 64.348 63.200 0.036 0.000 0.865 138 S HN 1.271 nan 8.310 nan 0.000 0.498 139 T N 0.915 115.501 114.554 0.054 0.000 2.749 139 T HA 0.481 4.831 4.350 -0.000 0.000 0.295 139 T C 0.698 175.446 174.700 0.080 0.000 0.936 139 T CA -0.882 61.272 62.100 0.089 0.000 1.060 139 T CB 0.178 69.088 68.868 0.070 0.000 0.904 139 T HN 0.380 nan 8.240 nan 0.000 0.500 140 V N 2.299 122.279 119.914 0.109 0.000 5.806 140 V HA 0.567 4.687 4.120 -0.000 0.000 0.274 140 V C 1.050 177.242 176.094 0.163 0.000 1.486 140 V CA 0.267 62.640 62.300 0.122 0.000 0.635 140 V CB -0.155 31.735 31.823 0.112 0.000 1.369 140 V HN 1.144 nan 8.190 nan 0.000 0.377 141 H N -1.424 117.692 119.070 0.076 0.000 5.058 141 H HA 0.212 4.768 4.556 -0.000 0.000 0.096 141 H C -0.028 175.344 175.328 0.073 0.000 1.296 141 H CA 0.134 56.229 56.048 0.078 0.000 0.820 141 H CB 0.100 29.901 29.762 0.066 0.000 1.363 141 H HN 0.585 nan 8.280 nan 0.000 0.112 142 N N 1.965 120.782 118.700 0.196 0.000 3.040 142 N HA 0.153 4.893 4.740 -0.000 0.000 0.305 142 N C -1.297 174.252 175.510 0.065 0.000 1.611 142 N CA -0.040 53.059 53.050 0.083 0.000 1.049 142 N CB 0.292 38.770 38.487 -0.016 0.000 1.342 142 N HN 0.134 nan 8.380 nan 0.000 0.497 143 V N 1.261 121.210 119.914 0.059 0.000 2.557 143 V HA -0.027 4.093 4.120 -0.000 0.000 0.301 143 V C 1.073 177.164 176.094 -0.005 0.000 1.026 143 V CA 0.106 62.422 62.300 0.027 0.000 1.137 143 V CB 0.152 31.983 31.823 0.014 0.000 0.917 143 V HN 0.457 nan 8.190 nan 0.000 0.484 144 E N 3.422 123.618 120.200 -0.006 0.000 2.371 144 E HA 0.306 4.656 4.350 -0.000 0.000 0.257 144 E C 0.574 177.146 176.600 -0.048 0.000 1.134 144 E CA -0.337 56.047 56.400 -0.026 0.000 0.919 144 E CB 0.988 30.683 29.700 -0.009 0.000 1.025 144 E HN 0.637 nan 8.360 nan 0.000 0.438 145 M N 0.745 120.306 119.600 -0.064 0.000 2.838 145 M HA 0.165 4.645 4.480 -0.000 0.000 0.251 145 M C 0.011 176.256 176.300 -0.091 0.000 1.393 145 M CA 0.180 55.423 55.300 -0.096 0.000 1.196 145 M CB 0.630 33.167 32.600 -0.106 0.000 1.276 145 M HN 0.077 nan 8.290 nan 0.000 0.541 146 K N 1.374 121.740 120.400 -0.056 0.000 2.182 146 K HA 0.314 4.634 4.320 -0.000 0.000 0.262 146 K C -1.990 174.599 176.600 -0.017 0.000 0.957 146 K CA -1.989 54.279 56.287 -0.032 0.000 0.842 146 K CB 1.185 33.674 32.500 -0.017 0.000 1.099 146 K HN -0.143 nan 8.250 nan 0.000 0.438 147 P HA -0.153 nan 4.420 nan 0.000 0.225 147 P C 0.555 177.857 177.300 0.003 0.000 1.141 147 P CA 1.096 64.195 63.100 -0.003 0.000 0.774 147 P CB 0.409 32.107 31.700 -0.002 0.000 0.760 148 G N -1.131 107.671 108.800 0.004 0.000 3.738 148 G HA2 0.008 3.968 3.960 -0.000 0.000 0.241 148 G HA3 0.008 3.968 3.960 -0.000 0.000 0.241 148 G C 1.166 176.073 174.900 0.012 0.000 1.068 148 G CA -0.154 44.952 45.100 0.010 0.000 0.899 148 G HN 0.152 nan 8.290 nan 0.000 0.519 149 K N 0.426 120.827 120.400 0.001 0.000 2.442 149 K HA 0.147 4.467 4.320 -0.000 0.000 0.198 149 K C 1.838 178.436 176.600 -0.004 0.000 1.044 149 K CA 1.230 57.513 56.287 -0.006 0.000 0.948 149 K CB -0.157 32.330 32.500 -0.022 0.000 0.762 149 K HN 0.442 nan 8.250 nan 0.000 0.472 150 G N -0.901 107.907 108.800 0.014 0.000 2.391 150 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.204 150 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.204 150 G C 0.355 175.274 174.900 0.032 0.000 1.012 150 G CA -0.206 44.924 45.100 0.051 0.000 0.651 150 G HN 0.786 nan 8.290 nan 0.000 0.494 151 G N -0.421 108.350 108.800 -0.049 0.000 3.399 151 G HA2 0.440 4.400 3.960 -0.000 0.000 0.685 151 G HA3 0.440 4.400 3.960 -0.000 0.000 0.685 151 G C -0.507 174.258 174.900 -0.225 0.000 0.952 151 G CA 0.686 45.743 45.100 -0.072 0.000 0.793 151 G HN 1.800 nan 8.290 nan 0.000 0.492 152 Q N 0.302 119.976 119.800 -0.209 0.000 2.878 152 Q HA 0.783 5.122 4.340 -0.000 0.000 0.232 152 Q C -0.565 175.353 176.000 -0.137 0.000 0.893 152 Q CA -0.787 54.849 55.803 -0.277 0.000 0.742 152 Q CB 2.171 30.719 28.738 -0.317 0.000 1.354 152 Q HN 1.221 nan 8.270 nan 0.000 0.466 153 L N 0.798 121.972 121.223 -0.081 0.000 2.830 153 L HA 0.678 5.018 4.340 -0.000 0.000 0.259 153 L C -1.158 175.718 176.870 0.009 0.000 0.926 153 L CA 0.587 55.406 54.840 -0.036 0.000 0.993 153 L CB 2.123 44.160 42.059 -0.037 0.000 1.589 153 L HN 0.839 nan 8.230 nan 0.000 0.460 154 A N 3.769 126.595 122.820 0.011 0.000 2.183 154 A HA -0.184 4.136 4.320 -0.000 0.000 0.278 154 A C 0.760 178.401 177.584 0.096 0.000 1.404 154 A CA 1.647 53.707 52.037 0.039 0.000 0.737 154 A CB -1.128 17.894 19.000 0.038 0.000 1.172 154 A HN 0.796 nan 8.150 nan 0.000 0.338 155 R N 0.087 120.639 120.500 0.087 0.000 2.469 155 R HA 0.208 4.548 4.340 -0.000 0.000 0.250 155 R C 0.913 177.274 176.300 0.102 0.000 0.909 155 R CA 0.466 56.644 56.100 0.131 0.000 1.050 155 R CB 0.357 30.746 30.300 0.149 0.000 1.256 155 R HN 0.634 nan 8.270 nan 0.000 0.550 156 S N 1.518 117.257 115.700 0.065 0.000 2.562 156 S HA 0.345 4.815 4.470 -0.000 0.000 0.281 156 S C 0.393 174.997 174.600 0.008 0.000 1.333 156 S CA -0.462 57.754 58.200 0.027 0.000 1.052 156 S CB 0.646 63.859 63.200 0.022 0.000 0.884 156 S HN 0.369 nan 8.310 nan 0.000 0.506 157 A N 3.387 126.160 122.820 -0.078 0.000 2.583 157 A HA 0.403 4.723 4.320 -0.000 0.000 0.249 157 A C 1.604 179.180 177.584 -0.013 0.000 1.035 157 A CA 0.669 52.647 52.037 -0.098 0.000 0.777 157 A CB -1.443 17.358 19.000 -0.331 0.000 0.942 157 A HN 2.134 nan 8.150 nan 0.000 0.516 158 G N 2.015 110.835 108.800 0.033 0.000 2.195 158 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.246 158 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.246 158 G C 0.674 175.673 174.900 0.165 0.000 0.984 158 G CA 1.003 46.146 45.100 0.072 0.000 0.633 158 G HN 2.099 nan 8.290 nan 0.000 0.525 159 T N -1.016 113.632 114.554 0.156 0.000 2.726 159 T HA 0.644 4.994 4.350 -0.000 0.000 0.294 159 T C -0.128 174.755 174.700 0.306 0.000 1.013 159 T CA 0.597 62.813 62.100 0.194 0.000 0.996 159 T CB 1.636 70.548 68.868 0.072 0.000 1.016 159 T HN 1.874 nan 8.240 nan 0.000 0.529 160 Y N -3.392 116.914 120.300 0.010 0.000 2.661 160 Y HA 0.583 5.133 4.550 -0.000 0.000 0.339 160 Y C -2.059 173.849 175.900 0.014 0.000 1.186 160 Y CA -1.695 56.407 58.100 0.003 0.000 1.137 160 Y CB 0.371 38.817 38.460 -0.024 0.000 1.354 160 Y HN 0.584 nan 8.280 nan 0.000 0.469 161 V N 2.535 122.482 119.914 0.054 0.000 2.876 161 V HA 0.495 4.614 4.120 -0.000 0.000 0.312 161 V C -0.764 175.377 176.094 0.078 0.000 1.085 161 V CA -0.784 61.503 62.300 -0.021 0.000 0.945 161 V CB 2.022 33.836 31.823 -0.015 0.000 1.017 161 V HN 0.859 nan 8.190 nan 0.000 0.428 162 Q N 2.283 122.112 119.800 0.048 0.000 2.301 162 Q HA 0.653 4.993 4.340 -0.000 0.000 0.267 162 Q C -1.203 174.821 176.000 0.040 0.000 1.035 162 Q CA -0.704 55.142 55.803 0.071 0.000 0.856 162 Q CB 2.717 31.504 28.738 0.081 0.000 1.337 162 Q HN 0.619 nan 8.270 nan 0.000 0.450 163 I N 2.595 123.191 120.570 0.043 0.000 2.337 163 I HA 0.109 4.279 4.170 -0.000 0.000 0.285 163 I C 0.725 176.861 176.117 0.031 0.000 1.041 163 I CA -0.210 61.109 61.300 0.033 0.000 1.199 163 I CB 1.174 39.195 38.000 0.035 0.000 1.370 163 I HN 0.493 nan 8.210 nan 0.000 0.470 164 V N 4.998 124.928 119.914 0.026 0.000 2.649 164 V HA 0.179 4.299 4.120 -0.000 0.000 0.248 164 V C 1.002 177.111 176.094 0.025 0.000 1.054 164 V CA 1.122 63.437 62.300 0.025 0.000 1.073 164 V CB -0.476 31.359 31.823 0.020 0.000 0.699 164 V HN 0.844 nan 8.190 nan 0.000 0.463 165 A N 0.397 123.234 122.820 0.028 0.000 2.536 165 A HA 0.818 5.138 4.320 -0.000 0.000 0.293 165 A C -0.108 177.499 177.584 0.039 0.000 1.119 165 A CA -0.191 51.865 52.037 0.031 0.000 0.654 165 A CB 1.020 20.038 19.000 0.030 0.000 1.291 165 A HN 0.332 nan 8.150 nan 0.000 0.439 166 R N 0.462 120.987 120.500 0.042 0.000 2.452 166 R HA 0.183 4.523 4.340 -0.000 0.000 0.361 166 R C -1.400 174.931 176.300 0.051 0.000 0.918 166 R CA -0.394 55.737 56.100 0.051 0.000 1.080 166 R CB 0.012 30.336 30.300 0.040 0.000 1.471 166 R HN 0.517 nan 8.270 nan 0.000 0.633 167 D N 1.613 122.045 120.400 0.054 0.000 2.401 167 D HA 0.369 5.009 4.640 -0.000 0.000 0.254 167 D C 0.731 177.069 176.300 0.064 0.000 1.192 167 D CA 2.424 56.454 54.000 0.049 0.000 0.885 167 D CB 1.319 42.145 40.800 0.044 0.000 1.147 167 D HN 0.594 nan 8.370 nan 0.000 0.478 168 G N 2.466 111.291 108.800 0.042 0.000 2.627 168 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.214 168 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.214 168 G C 0.557 175.452 174.900 -0.008 0.000 1.331 168 G CA 0.051 45.170 45.100 0.031 0.000 0.891 168 G HN 0.701 nan 8.290 nan 0.000 0.539 169 A N -0.786 121.981 122.820 -0.089 0.000 2.235 169 A HA 0.532 4.852 4.320 -0.000 0.000 0.208 169 A C 0.645 178.069 177.584 -0.267 0.000 1.172 169 A CA 1.001 52.919 52.037 -0.199 0.000 0.786 169 A CB -0.288 18.536 19.000 -0.292 0.000 0.804 169 A HN 0.740 nan 8.150 nan 0.000 0.479 170 Y N -2.204 118.104 120.300 0.014 0.000 2.487 170 Y HA 0.532 5.082 4.550 -0.000 0.000 0.337 170 Y C -0.090 175.812 175.900 0.005 0.000 1.076 170 Y CA -1.073 57.032 58.100 0.008 0.000 1.115 170 Y CB 2.072 40.550 38.460 0.029 0.000 1.235 170 Y HN -0.145 nan 8.280 nan 0.000 0.468 171 V N 1.828 121.867 119.914 0.210 0.000 2.540 171 V HA 0.323 4.443 4.120 -0.000 0.000 0.302 171 V C -0.307 175.827 176.094 0.067 0.000 1.035 171 V CA -0.733 61.629 62.300 0.103 0.000 0.873 171 V CB 2.021 33.884 31.823 0.067 0.000 0.992 171 V HN 0.830 nan 8.190 nan 0.000 0.428 172 T N 6.230 120.812 114.554 0.046 0.000 2.795 172 T HA 0.714 5.064 4.350 -0.000 0.000 0.282 172 T C -0.729 173.978 174.700 0.012 0.000 0.980 172 T CA -0.582 61.529 62.100 0.019 0.000 1.012 172 T CB 0.755 69.635 68.868 0.020 0.000 0.936 172 T HN 0.492 nan 8.240 nan 0.000 0.457 173 L N 1.549 122.771 121.223 -0.002 0.000 2.323 173 L HA 0.737 5.077 4.340 -0.000 0.000 0.265 173 L C -0.258 176.603 176.870 -0.015 0.000 1.012 173 L CA -1.432 53.406 54.840 -0.003 0.000 0.820 173 L CB 1.358 43.414 42.059 -0.005 0.000 1.334 173 L HN 0.730 nan 8.230 nan 0.000 0.427 174 R N 1.361 121.850 120.500 -0.017 0.000 2.198 174 R HA 0.634 4.974 4.340 -0.000 0.000 0.339 174 R C -0.919 175.332 176.300 -0.081 0.000 1.020 174 R CA -0.205 55.873 56.100 -0.037 0.000 0.864 174 R CB 0.272 30.559 30.300 -0.022 0.000 1.105 174 R HN 0.726 nan 8.270 nan 0.000 0.463 175 L N 4.305 125.478 121.223 -0.084 0.000 2.375 175 L HA 0.354 4.694 4.340 -0.000 0.000 0.271 175 L C 1.550 178.323 176.870 -0.163 0.000 1.107 175 L CA -0.951 53.821 54.840 -0.113 0.000 0.806 175 L CB 0.994 43.010 42.059 -0.072 0.000 1.146 175 L HN 0.576 nan 8.230 nan 0.000 0.447 176 R N 0.953 121.321 120.500 -0.220 0.000 2.185 176 R HA -0.162 4.178 4.340 -0.000 0.000 0.247 176 R C 2.189 178.418 176.300 -0.119 0.000 1.159 176 R CA 1.693 57.652 56.100 -0.235 0.000 0.988 176 R CB -0.729 29.452 30.300 -0.197 0.000 0.871 176 R HN 0.861 nan 8.270 nan 0.000 0.458 177 S N -1.576 114.076 115.700 -0.081 0.000 2.515 177 S HA 0.021 4.491 4.470 -0.000 0.000 0.231 177 S C 1.527 176.102 174.600 -0.041 0.000 0.987 177 S CA 1.092 59.264 58.200 -0.046 0.000 0.936 177 S CB 0.205 63.386 63.200 -0.033 0.000 0.766 177 S HN 0.500 nan 8.310 nan 0.000 0.528 178 G N 0.985 109.751 108.800 -0.057 0.000 2.299 178 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.237 178 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.237 178 G C -0.065 174.816 174.900 -0.031 0.000 1.027 178 G CA 0.202 45.277 45.100 -0.041 0.000 0.619 178 G HN 0.759 nan 8.290 nan 0.000 0.513 179 E N 0.825 121.008 120.200 -0.029 0.000 2.534 179 E HA 0.313 4.663 4.350 -0.000 0.000 0.264 179 E C 0.338 176.924 176.600 -0.023 0.000 0.981 179 E CA 0.330 56.718 56.400 -0.021 0.000 0.948 179 E CB 0.056 29.746 29.700 -0.017 0.000 0.934 179 E HN 0.399 nan 8.360 nan 0.000 0.459 180 M N 4.949 124.540 119.600 -0.014 0.000 2.043 180 M HA 0.292 4.772 4.480 -0.000 0.000 0.322 180 M C -0.279 176.017 176.300 -0.007 0.000 0.962 180 M CA -0.377 54.915 55.300 -0.012 0.000 0.927 180 M CB 1.553 34.149 32.600 -0.007 0.000 1.466 180 M HN 0.405 nan 8.290 nan 0.000 0.412 181 R N 2.211 122.704 120.500 -0.012 0.000 2.832 181 R HA 0.578 4.918 4.340 -0.000 0.000 0.271 181 R C -1.005 175.275 176.300 -0.033 0.000 0.996 181 R CA -0.714 55.382 56.100 -0.006 0.000 0.977 181 R CB 1.921 32.220 30.300 -0.001 0.000 1.168 181 R HN 0.493 nan 8.270 nan 0.000 0.482 182 K N 1.334 121.704 120.400 -0.049 0.000 2.118 182 K HA 0.418 4.738 4.320 -0.000 0.000 0.267 182 K C -1.007 175.428 176.600 -0.275 0.000 0.991 182 K CA -0.666 55.541 56.287 -0.133 0.000 0.916 182 K CB 2.008 34.389 32.500 -0.198 0.000 1.041 182 K HN 0.245 nan 8.250 nan 0.000 0.455 183 V N 1.336 121.144 119.914 -0.176 0.000 3.158 183 V HA 0.088 4.207 4.120 -0.000 0.000 0.311 183 V C 0.480 176.631 176.094 0.095 0.000 1.181 183 V CA -0.533 61.667 62.300 -0.168 0.000 1.054 183 V CB 2.062 33.829 31.823 -0.094 0.000 1.085 183 V HN 0.807 nan 8.190 nan 0.000 0.446 184 E N 1.932 122.174 120.200 0.069 0.000 2.401 184 E HA -0.020 4.330 4.350 -0.000 0.000 0.199 184 E C 1.058 177.705 176.600 0.079 0.000 1.023 184 E CA 0.949 57.442 56.400 0.155 0.000 0.859 184 E CB -0.263 29.460 29.700 0.039 0.000 0.780 184 E HN 1.109 nan 8.360 nan 0.000 0.523 185 A N 2.009 124.875 122.820 0.077 0.000 2.466 185 A HA -0.220 4.100 4.320 -0.000 0.000 0.295 185 A C 0.434 178.020 177.584 0.003 0.000 1.465 185 A CA 1.288 53.351 52.037 0.043 0.000 0.744 185 A CB -1.451 17.582 19.000 0.055 0.000 1.098 185 A HN 0.278 nan 8.150 nan 0.000 0.402 186 D N -2.649 117.753 120.400 0.003 0.000 2.788 186 D HA 0.102 4.742 4.640 -0.000 0.000 0.447 186 D C -0.452 175.848 176.300 -0.000 0.000 1.215 186 D CA 0.818 54.814 54.000 -0.007 0.000 1.028 186 D CB -0.425 40.361 40.800 -0.024 0.000 1.694 186 D HN 1.076 nan 8.370 nan 0.000 0.352 187 C N 1.358 120.661 119.300 0.005 0.000 2.396 187 C HA 0.834 5.294 4.460 -0.000 0.000 0.321 187 C C 0.655 175.653 174.990 0.014 0.000 1.233 187 C CA -1.438 57.584 59.018 0.006 0.000 1.440 187 C CB 0.699 28.437 27.740 -0.003 0.000 2.110 187 C HN -0.016 nan 8.230 nan 0.000 0.473 188 R N 1.315 121.828 120.500 0.021 0.000 2.924 188 R HA 0.431 4.771 4.340 -0.000 0.000 0.272 188 R C 0.951 177.272 176.300 0.035 0.000 1.012 188 R CA 0.913 57.031 56.100 0.029 0.000 1.171 188 R CB 0.160 30.480 30.300 0.033 0.000 1.086 188 R HN 1.000 nan 8.270 nan 0.000 0.489 189 A N -0.894 121.953 122.820 0.046 0.000 1.704 189 A HA 0.277 4.597 4.320 -0.000 0.000 0.211 189 A C -0.595 177.042 177.584 0.088 0.000 1.792 189 A CA 0.581 52.656 52.037 0.063 0.000 1.264 189 A CB -0.030 19.009 19.000 0.065 0.000 1.235 189 A HN 0.642 nan 8.150 nan 0.000 0.440 190 T N 0.649 115.256 114.554 0.089 0.000 0.542 190 T HA -0.007 4.342 4.350 -0.000 0.000 0.774 190 T C -0.886 173.929 174.700 0.191 0.000 0.992 190 T CA -0.067 62.105 62.100 0.121 0.000 4.076 190 T CB -0.782 68.124 68.868 0.063 0.000 2.302 190 T HN 0.608 nan 8.240 nan 0.000 0.398 191 L N 2.035 123.355 121.223 0.162 0.000 2.325 191 L HA 0.777 5.117 4.340 -0.000 0.000 0.279 191 L C 1.255 178.169 176.870 0.074 0.000 1.054 191 L CA 1.177 56.082 54.840 0.108 0.000 0.804 191 L CB 0.472 42.568 42.059 0.061 0.000 1.200 191 L HN 1.660 nan 8.230 nan 0.000 0.436 192 G N 2.512 111.296 108.800 -0.028 0.000 3.225 192 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.686 192 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.686 192 G C -0.526 174.160 174.900 -0.358 0.000 1.105 192 G CA -0.976 44.034 45.100 -0.149 0.000 0.831 192 G HN 0.628 nan 8.290 nan 0.000 0.578 193 E N 0.061 120.119 120.200 -0.237 0.000 2.534 193 E HA 0.250 4.600 4.350 -0.000 0.000 0.264 193 E C 1.115 177.498 176.600 -0.361 0.000 0.981 193 E CA 0.077 56.354 56.400 -0.204 0.000 0.948 193 E CB 0.951 30.547 29.700 -0.173 0.000 0.934 193 E HN 1.399 nan 8.360 nan 0.000 0.459 194 V N 3.640 123.415 119.914 -0.233 0.000 2.540 194 V HA 0.188 4.308 4.120 -0.000 0.000 0.297 194 V C 1.062 177.143 176.094 -0.022 0.000 1.024 194 V CA 0.663 62.918 62.300 -0.076 0.000 1.105 194 V CB 0.071 31.989 31.823 0.158 0.000 0.938 194 V HN 0.725 nan 8.190 nan 0.000 0.482 195 G N 5.058 113.863 108.800 0.008 0.000 2.504 195 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.291 195 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.291 195 G C 0.645 175.551 174.900 0.009 0.000 1.345 195 G CA 0.774 45.876 45.100 0.004 0.000 1.090 195 G HN 1.488 nan 8.290 nan 0.000 0.591 196 N N -2.691 116.013 118.700 0.007 0.000 3.269 196 N HA -0.347 4.393 4.740 -0.000 0.000 0.207 196 N C 1.619 177.141 175.510 0.021 0.000 0.452 196 N CA 2.830 55.887 53.050 0.011 0.000 2.006 196 N CB -1.317 37.172 38.487 0.004 0.000 1.501 196 N HN 2.157 nan 8.380 nan 0.000 0.369 197 A N -0.024 122.816 122.820 0.034 0.000 1.345 197 A HA -0.321 3.999 4.320 -0.000 0.000 0.221 197 A C 0.182 177.819 177.584 0.088 0.000 0.422 197 A CA 2.460 54.529 52.037 0.053 0.000 1.098 197 A CB -2.423 16.589 19.000 0.020 0.000 1.468 197 A HN 0.965 nan 8.150 nan 0.000 0.722 198 E N 0.496 120.734 120.200 0.062 0.000 1.855 198 E HA 0.287 4.637 4.350 -0.000 0.000 0.259 198 E C 0.341 177.005 176.600 0.107 0.000 1.229 198 E CA 0.900 57.336 56.400 0.059 0.000 1.042 198 E CB -0.461 29.254 29.700 0.025 0.000 1.079 198 E HN 1.031 nan 8.360 nan 0.000 0.434 199 H N 2.950 122.021 119.070 0.002 0.000 3.640 199 H HA 0.128 4.684 4.556 -0.000 0.000 0.240 199 H C 1.347 176.684 175.328 0.014 0.000 1.003 199 H CA 0.344 56.394 56.048 0.003 0.000 1.082 199 H CB 0.201 29.971 29.762 0.013 0.000 1.327 199 H HN 0.412 nan 8.280 nan 0.000 0.692 200 M N 0.949 120.583 119.600 0.057 0.000 2.628 200 M HA 0.246 4.726 4.480 -0.000 0.000 0.232 200 M C 0.182 176.462 176.300 -0.033 0.000 1.128 200 M CA 0.681 55.981 55.300 -0.000 0.000 1.040 200 M CB 0.274 32.922 32.600 0.080 0.000 1.608 200 M HN 0.177 nan 8.290 nan 0.000 0.507 201 L N 0.944 122.143 121.223 -0.040 0.000 2.416 201 L HA 0.199 4.539 4.340 -0.000 0.000 0.216 201 L C 1.392 178.231 176.870 -0.051 0.000 1.098 201 L CA -0.190 54.632 54.840 -0.030 0.000 0.840 201 L CB -0.496 41.557 42.059 -0.011 0.000 0.981 201 L HN 0.466 nan 8.230 nan 0.000 0.462 202 R N 0.556 120.997 120.500 -0.097 0.000 2.697 202 R HA 0.001 4.341 4.340 -0.000 0.000 0.265 202 R C 0.382 176.641 176.300 -0.068 0.000 1.009 202 R CA 0.184 56.227 56.100 -0.093 0.000 1.099 202 R CB 0.754 30.957 30.300 -0.161 0.000 0.965 202 R HN -0.089 nan 8.270 nan 0.000 0.428 203 V N 4.294 124.186 119.914 -0.036 0.000 3.432 203 V HA 0.088 4.208 4.120 -0.000 0.000 0.298 203 V C 1.248 177.327 176.094 -0.026 0.000 1.464 203 V CA 0.306 62.591 62.300 -0.025 0.000 1.046 203 V CB -0.673 31.152 31.823 0.004 0.000 0.887 203 V HN 1.040 nan 8.190 nan 0.000 0.441 204 L N 0.132 121.343 121.223 -0.020 0.000 3.730 204 L HA -0.359 3.981 4.340 -0.000 0.000 0.053 204 L C 1.703 178.565 176.870 -0.013 0.000 4.266 204 L CA 1.550 56.378 54.840 -0.020 0.000 0.726 204 L CB -2.064 39.961 42.059 -0.057 0.000 3.467 204 L HN 0.537 nan 8.230 nan 0.000 0.870 205 G N -0.009 108.772 108.800 -0.032 0.000 2.541 205 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.201 205 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.201 205 G C -0.018 174.859 174.900 -0.039 0.000 1.026 205 G CA 0.708 45.808 45.100 0.000 0.000 0.687 205 G HN 0.833 nan 8.290 nan 0.000 0.492 206 K N -0.784 119.554 120.400 -0.104 0.000 2.318 206 K HA 0.879 5.199 4.320 -0.000 0.000 0.265 206 K C 1.306 177.792 176.600 -0.190 0.000 1.055 206 K CA 0.077 56.283 56.287 -0.134 0.000 0.896 206 K CB 1.037 33.453 32.500 -0.140 0.000 1.479 206 K HN 0.727 nan 8.250 nan 0.000 0.449 207 A N 0.640 123.354 122.820 -0.176 0.000 1.835 207 A HA -0.006 4.314 4.320 -0.000 0.000 0.215 207 A C 2.151 179.569 177.584 -0.278 0.000 1.199 207 A CA 2.067 53.998 52.037 -0.176 0.000 0.615 207 A CB -1.818 17.110 19.000 -0.119 0.000 0.838 207 A HN 0.878 nan 8.150 nan 0.000 0.444 208 G N -0.695 107.897 108.800 -0.348 0.000 2.479 208 G HA2 0.010 3.970 3.960 -0.000 0.000 0.220 208 G HA3 0.010 3.970 3.960 -0.000 0.000 0.220 208 G C 1.566 175.845 174.900 -1.034 0.000 1.115 208 G CA 1.439 46.253 45.100 -0.477 0.000 0.757 208 G HN 0.843 nan 8.290 nan 0.000 0.560 209 A N 0.894 123.014 122.820 -1.166 0.000 1.933 209 A HA 0.276 4.596 4.320 -0.000 0.000 0.218 209 A C 2.745 179.922 177.584 -0.678 0.000 1.175 209 A CA 2.177 53.380 52.037 -1.391 0.000 0.628 209 A CB -0.527 18.131 19.000 -0.569 0.000 0.814 209 A HN 0.703 nan 8.150 nan 0.000 0.444 210 A N -0.890 121.712 122.820 -0.364 0.000 1.903 210 A HA 0.010 4.330 4.320 -0.000 0.000 0.213 210 A C 2.175 179.722 177.584 -0.062 0.000 1.185 210 A CA 0.945 52.904 52.037 -0.131 0.000 0.628 210 A CB -0.328 18.615 19.000 -0.095 0.000 0.830 210 A HN 0.331 nan 8.150 nan 0.000 0.446 211 R N -0.238 120.195 120.500 -0.112 0.000 2.080 211 R HA -0.179 4.161 4.340 -0.000 0.000 0.236 211 R C 1.630 178.010 176.300 0.134 0.000 1.137 211 R CA 1.586 57.687 56.100 0.001 0.000 0.943 211 R CB -1.254 29.034 30.300 -0.020 0.000 0.846 211 R HN 0.921 nan 8.270 nan 0.000 0.431 212 W N 1.452 122.790 121.300 0.063 0.000 3.468 212 W HA 0.297 4.957 4.660 -0.000 0.000 0.327 212 W C 0.794 177.365 176.519 0.086 0.000 1.259 212 W CA -1.110 56.285 57.345 0.083 0.000 1.706 212 W CB -0.777 28.732 29.460 0.081 0.000 1.007 212 W HN -0.080 nan 8.180 nan 0.000 0.764 213 R N -0.343 120.374 120.500 0.361 0.000 2.091 213 R HA 0.563 4.903 4.340 -0.000 0.000 0.121 213 R C 1.763 178.180 176.300 0.194 0.000 1.812 213 R CA 0.532 56.797 56.100 0.274 0.000 1.565 213 R CB -0.338 30.084 30.300 0.203 0.000 1.305 213 R HN 0.039 nan 8.270 nan 0.000 0.467 214 G N -0.255 108.631 108.800 0.144 0.000 3.342 214 G HA2 0.235 4.195 3.960 -0.000 0.000 0.252 214 G HA3 0.235 4.195 3.960 -0.000 0.000 0.252 214 G C -0.943 174.020 174.900 0.105 0.000 1.011 214 G CA -0.105 45.068 45.100 0.122 0.000 0.869 214 G HN 0.126 nan 8.290 nan 0.000 0.514 215 V N 2.250 122.219 119.914 0.092 0.000 2.427 215 V HA 0.526 4.646 4.120 -0.000 0.000 0.286 215 V C -0.155 175.988 176.094 0.082 0.000 1.034 215 V CA -1.146 61.205 62.300 0.086 0.000 0.893 215 V CB 1.419 33.273 31.823 0.052 0.000 0.982 215 V HN 0.144 nan 8.190 nan 0.000 0.452 216 R N 3.705 124.277 120.500 0.121 0.000 2.532 216 R HA 0.483 4.823 4.340 -0.000 0.000 0.272 216 R C -2.475 173.906 176.300 0.135 0.000 1.032 216 R CA -2.032 54.139 56.100 0.118 0.000 1.089 216 R CB 0.576 30.952 30.300 0.126 0.000 1.098 216 R HN 0.391 nan 8.270 nan 0.000 0.526 217 P HA 0.008 nan 4.420 nan 0.000 0.272 217 P C -0.566 176.811 177.300 0.128 0.000 1.243 217 P CA 0.329 63.467 63.100 0.063 0.000 0.803 217 P CB 0.411 32.141 31.700 0.051 0.000 0.974 218 T N -0.558 114.012 114.554 0.027 0.000 3.011 218 T HA 0.360 4.710 4.350 -0.000 0.000 0.303 218 T C -0.812 173.919 174.700 0.051 0.000 0.997 218 T CA -0.517 61.599 62.100 0.028 0.000 1.007 218 T CB 0.781 69.498 68.868 -0.251 0.000 1.017 218 T HN -0.010 nan 8.240 nan 0.000 0.443 219 V N 4.110 124.085 119.914 0.101 0.000 2.364 219 V HA 0.395 4.514 4.120 -0.000 0.000 0.272 219 V C 0.476 176.581 176.094 0.019 0.000 1.036 219 V CA -1.060 61.267 62.300 0.045 0.000 0.880 219 V CB 0.454 32.300 31.823 0.039 0.000 0.991 219 V HN 0.722 nan 8.190 nan 0.000 0.460 220 R N 3.251 123.746 120.500 -0.009 0.000 2.491 220 R HA 0.341 4.681 4.340 -0.000 0.000 0.283 220 R C 1.674 177.896 176.300 -0.129 0.000 1.072 220 R CA 0.396 56.475 56.100 -0.035 0.000 1.048 220 R CB 0.263 30.562 30.300 -0.001 0.000 0.983 220 R HN 0.841 nan 8.270 nan 0.000 0.450 221 G N 0.898 109.507 108.800 -0.318 0.000 2.574 221 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.220 221 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.220 221 G C 1.366 176.113 174.900 -0.256 0.000 1.173 221 G CA 1.736 46.416 45.100 -0.700 0.000 0.772 221 G HN 0.651 nan 8.290 nan 0.000 0.585 222 T N 0.711 115.173 114.554 -0.153 0.000 2.946 222 T HA 0.109 4.459 4.350 -0.000 0.000 0.271 222 T C 2.446 177.083 174.700 -0.104 0.000 1.104 222 T CA 1.895 63.885 62.100 -0.183 0.000 1.114 222 T CB -0.382 68.382 68.868 -0.172 0.000 0.867 222 T HN 0.396 nan 8.240 nan 0.000 0.513 223 A N 0.847 123.620 122.820 -0.078 0.000 2.119 223 A HA 0.329 4.648 4.320 -0.000 0.000 0.216 223 A C 1.423 178.980 177.584 -0.045 0.000 1.152 223 A CA 0.702 52.710 52.037 -0.048 0.000 0.708 223 A CB -0.397 18.584 19.000 -0.032 0.000 0.805 223 A HN 0.779 nan 8.150 nan 0.000 0.460 224 M N -1.928 117.638 119.600 -0.055 0.000 2.623 224 M HA 0.501 4.981 4.480 -0.000 0.000 0.251 224 M C -0.730 175.550 176.300 -0.034 0.000 1.009 224 M CA -0.751 54.528 55.300 -0.035 0.000 1.155 224 M CB 0.215 32.801 32.600 -0.023 0.000 1.428 224 M HN -0.001 nan 8.290 nan 0.000 0.640 225 N N -0.065 118.621 118.700 -0.023 0.000 2.430 225 N HA 0.395 5.135 4.740 -0.000 0.000 0.298 225 N C -2.345 173.152 175.510 -0.022 0.000 1.130 225 N CA -1.383 51.652 53.050 -0.026 0.000 0.894 225 N CB 1.665 40.137 38.487 -0.025 0.000 1.209 225 N HN 0.347 nan 8.380 nan 0.000 0.503 226 P HA -0.298 nan 4.420 nan 0.000 0.218 226 P C 1.291 178.569 177.300 -0.036 0.000 1.165 226 P CA 1.574 64.657 63.100 -0.028 0.000 0.922 226 P CB -0.038 31.644 31.700 -0.030 0.000 0.794 227 V N -0.799 119.092 119.914 -0.038 0.000 2.277 227 V HA -0.328 3.792 4.120 -0.000 0.000 0.255 227 V C 1.917 177.971 176.094 -0.068 0.000 1.074 227 V CA 2.585 64.856 62.300 -0.048 0.000 1.058 227 V CB -1.794 30.005 31.823 -0.039 0.000 0.656 227 V HN 0.107 nan 8.190 nan 0.000 0.449 228 D N -1.279 119.087 120.400 -0.055 0.000 2.085 228 D HA -0.028 4.612 4.640 -0.000 0.000 0.199 228 D C 1.077 177.318 176.300 -0.098 0.000 0.981 228 D CA 1.552 55.511 54.000 -0.069 0.000 0.834 228 D CB -0.108 40.674 40.800 -0.030 0.000 0.992 228 D HN 0.597 nan 8.370 nan 0.000 0.457 229 H N -0.727 118.249 119.070 -0.155 0.000 2.690 229 H HA 0.189 4.745 4.556 -0.000 0.000 0.368 229 H C -1.956 173.269 175.328 -0.171 0.000 1.150 229 H CA -1.811 54.118 56.048 -0.198 0.000 1.174 229 H CB 2.770 32.429 29.762 -0.173 0.000 1.684 229 H HN -0.316 nan 8.280 nan 0.000 0.538 230 P HA -0.101 nan 4.420 nan 0.000 0.219 230 P C 0.714 178.077 177.300 0.105 0.000 1.146 230 P CA 1.430 64.482 63.100 -0.079 0.000 0.808 230 P CB 0.234 31.817 31.700 -0.195 0.000 0.779 231 H N -1.285 117.932 119.070 0.245 0.000 2.276 231 H HA 0.115 4.671 4.556 -0.000 0.000 0.307 231 H C 1.117 176.322 175.328 -0.205 0.000 1.061 231 H CA 0.290 56.263 56.048 -0.125 0.000 1.336 231 H CB -0.808 28.771 29.762 -0.305 0.000 1.396 231 H HN 0.038 nan 8.280 nan 0.000 0.503 232 G N 1.671 110.474 108.800 0.005 0.000 2.142 232 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.255 232 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.255 232 G C 0.674 175.515 174.900 -0.099 0.000 0.803 232 G CA 0.276 45.347 45.100 -0.049 0.000 1.195 232 G HN 0.623 nan 8.290 nan 0.000 0.366 233 G N 0.352 109.061 108.800 -0.151 0.000 2.720 233 G HA2 0.545 4.505 3.960 -0.000 0.000 0.237 233 G HA3 0.545 4.505 3.960 -0.000 0.000 0.237 233 G C 1.103 175.953 174.900 -0.085 0.000 1.239 233 G CA 0.399 45.407 45.100 -0.152 0.000 0.847 233 G HN 1.083 nan 8.290 nan 0.000 0.593 234 G N -0.563 108.196 108.800 -0.068 0.000 3.086 234 G HA2 0.393 4.353 3.960 -0.000 0.000 0.159 234 G HA3 0.393 4.353 3.960 -0.000 0.000 0.159 234 G C -0.374 174.508 174.900 -0.030 0.000 1.654 234 G CA -0.332 44.743 45.100 -0.042 0.000 1.078 234 G HN 0.539 nan 8.290 nan 0.000 0.558 235 E N 0.370 120.557 120.200 -0.021 0.000 2.105 235 E HA 0.483 4.833 4.350 -0.000 0.000 0.285 235 E C 0.354 176.948 176.600 -0.011 0.000 1.055 235 E CA 0.811 57.202 56.400 -0.015 0.000 0.843 235 E CB 0.448 30.141 29.700 -0.012 0.000 1.067 235 E HN 1.078 nan 8.360 nan 0.000 0.398 236 G N 3.896 112.690 108.800 -0.011 0.000 2.898 236 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.267 236 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.267 236 G C 0.565 175.464 174.900 -0.002 0.000 1.061 236 G CA 0.106 45.203 45.100 -0.006 0.000 1.230 236 G HN 0.620 nan 8.290 nan 0.000 0.569 237 R N -0.180 120.317 120.500 -0.005 0.000 3.176 237 R HA -0.386 3.954 4.340 -0.000 0.000 0.242 237 R C 1.319 177.625 176.300 0.009 0.000 0.813 237 R CA 2.207 58.309 56.100 0.003 0.000 1.271 237 R CB -1.371 28.936 30.300 0.012 0.000 0.686 237 R HN 1.469 nan 8.270 nan 0.000 0.571 238 N N -2.187 116.533 118.700 0.032 0.000 6.746 238 N HA -0.188 4.552 4.740 -0.000 0.000 0.415 238 N C -0.320 175.266 175.510 0.126 0.000 0.941 238 N CA 1.703 54.785 53.050 0.053 0.000 1.510 238 N CB -0.557 37.937 38.487 0.012 0.000 0.796 238 N HN 0.371 nan 8.380 nan 0.000 0.371 239 F N -1.950 117.963 119.950 -0.061 0.000 4.654 239 F HA 0.498 5.025 4.527 -0.000 0.000 0.334 239 F C 0.976 176.731 175.800 -0.074 0.000 0.959 239 F CA 1.220 59.169 58.000 -0.085 0.000 0.820 239 F CB -0.068 38.866 39.000 -0.110 0.000 1.986 239 F HN 0.907 nan 8.300 nan 0.000 0.483 240 G N 1.998 111.069 108.800 0.452 0.000 2.175 240 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.182 240 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.182 240 G C -0.577 174.379 174.900 0.094 0.000 1.003 240 G CA -0.094 45.108 45.100 0.170 0.000 0.666 240 G HN 0.421 nan 8.290 nan 0.000 0.506 241 K N 0.518 121.057 120.400 0.231 0.000 2.156 241 K HA 0.514 4.833 4.320 -0.000 0.000 0.254 241 K C -0.477 176.266 176.600 0.239 0.000 0.950 241 K CA -1.093 55.263 56.287 0.115 0.000 0.849 241 K CB 1.061 33.607 32.500 0.076 0.000 1.100 241 K HN 0.199 nan 8.250 nan 0.000 0.434 242 H N 2.483 121.687 119.070 0.223 0.000 3.026 242 H HA 0.076 4.632 4.556 -0.000 0.000 0.289 242 H C -2.138 173.354 175.328 0.274 0.000 1.022 242 H CA -1.958 54.206 56.048 0.193 0.000 1.477 242 H CB -0.282 29.555 29.762 0.125 0.000 1.510 242 H HN 0.210 nan 8.280 nan 0.000 0.535 243 P HA -0.028 nan 4.420 nan 0.000 0.263 243 P C -0.276 177.258 177.300 0.391 0.000 1.195 243 P CA 0.228 63.622 63.100 0.490 0.000 0.762 243 P CB 0.536 32.404 31.700 0.279 0.000 0.799 244 V N -0.094 120.073 119.914 0.422 0.000 3.181 244 V HA 0.746 4.866 4.120 -0.000 0.000 0.307 244 V C -0.005 176.153 176.094 0.106 0.000 1.310 244 V CA -0.923 61.495 62.300 0.196 0.000 1.067 244 V CB 1.411 33.312 31.823 0.131 0.000 1.081 244 V HN 0.524 nan 8.190 nan 0.000 0.453 245 T N -2.335 112.282 114.554 0.105 0.000 2.849 245 T HA 0.489 4.839 4.350 -0.000 0.000 0.284 245 T C -1.890 172.769 174.700 -0.068 0.000 1.004 245 T CA -1.410 60.772 62.100 0.137 0.000 1.021 245 T CB 0.957 69.986 68.868 0.267 0.000 1.013 245 T HN 0.642 nan 8.240 nan 0.000 0.527 246 P HA 0.009 nan 4.420 nan 0.000 0.231 246 P C 0.129 176.897 177.300 -0.886 0.000 1.154 246 P CA 0.855 63.366 63.100 -0.981 0.000 0.762 246 P CB -0.043 31.043 31.700 -1.024 0.000 0.790 247 W N -1.580 119.588 121.300 -0.219 0.000 2.684 247 W HA 0.411 5.071 4.660 -0.000 0.000 0.381 247 W C 0.512 176.967 176.519 -0.107 0.000 0.975 247 W CA -0.072 57.189 57.345 -0.139 0.000 1.789 247 W CB 0.185 29.593 29.460 -0.086 0.000 1.161 247 W HN 0.004 nan 8.180 nan 0.000 0.564 248 G N 2.259 111.076 108.800 0.030 0.000 2.417 248 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.291 248 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.291 248 G C -0.947 174.000 174.900 0.079 0.000 1.094 248 G CA -0.082 45.037 45.100 0.033 0.000 1.146 248 G HN 0.008 nan 8.290 nan 0.000 0.519 249 V N 2.057 122.028 119.914 0.094 0.000 2.525 249 V HA 0.375 4.495 4.120 -0.000 0.000 0.299 249 V C 0.389 176.537 176.094 0.090 0.000 1.034 249 V CA -1.343 61.010 62.300 0.087 0.000 0.863 249 V CB 1.975 33.851 31.823 0.089 0.000 0.999 249 V HN 0.555 nan 8.190 nan 0.000 0.423 250 Q N 2.691 122.535 119.800 0.073 0.000 2.388 250 Q HA -0.010 4.330 4.340 -0.000 0.000 0.302 250 Q C 1.049 177.096 176.000 0.078 0.000 1.149 250 Q CA 0.340 56.187 55.803 0.075 0.000 1.014 250 Q CB 0.200 28.964 28.738 0.042 0.000 1.072 250 Q HN 0.822 nan 8.270 nan 0.000 0.395 251 T N 2.590 117.207 114.554 0.105 0.000 2.623 251 T HA -0.085 4.265 4.350 -0.000 0.000 0.254 251 T C 0.390 175.134 174.700 0.072 0.000 1.075 251 T CA 0.852 63.012 62.100 0.099 0.000 1.177 251 T CB 0.126 69.074 68.868 0.133 0.000 0.869 251 T HN 0.437 nan 8.240 nan 0.000 0.403 252 K N 1.622 122.065 120.400 0.073 0.000 2.336 252 K HA 0.392 4.711 4.320 -0.000 0.000 0.290 252 K C 0.807 177.428 176.600 0.035 0.000 1.067 252 K CA 0.304 56.620 56.287 0.049 0.000 0.962 252 K CB 0.540 33.066 32.500 0.044 0.000 1.008 252 K HN 0.540 nan 8.250 nan 0.000 0.467 253 G N 2.768 111.584 108.800 0.026 0.000 2.793 253 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.197 253 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.197 253 G C -0.521 174.387 174.900 0.013 0.000 2.112 253 G CA -0.758 44.351 45.100 0.015 0.000 1.556 253 G HN 0.399 nan 8.290 nan 0.000 0.534 254 K N 1.626 122.036 120.400 0.017 0.000 2.511 254 K HA 0.185 4.505 4.320 -0.000 0.000 0.280 254 K C 1.117 177.723 176.600 0.010 0.000 1.008 254 K CA 0.383 56.678 56.287 0.012 0.000 1.050 254 K CB 1.413 33.923 32.500 0.017 0.000 0.889 254 K HN 0.366 nan 8.250 nan 0.000 0.484 255 K N 0.548 120.950 120.400 0.004 0.000 2.044 255 K HA -0.104 4.216 4.320 -0.000 0.000 0.204 255 K C 0.841 177.440 176.600 -0.002 0.000 1.049 255 K CA 1.643 57.931 56.287 0.001 0.000 0.945 255 K CB -0.107 32.392 32.500 -0.003 0.000 0.724 255 K HN 0.956 nan 8.250 nan 0.000 0.440 256 T N -1.683 112.868 114.554 -0.005 0.000 6.387 256 T HA -0.298 4.051 4.350 -0.000 0.000 0.290 256 T C -0.072 174.620 174.700 -0.014 0.000 1.901 256 T CA 1.121 63.215 62.100 -0.011 0.000 3.035 256 T CB -1.852 67.010 68.868 -0.010 0.000 1.917 256 T HN 0.363 nan 8.240 nan 0.000 1.121 257 R N 0.682 121.174 120.500 -0.012 0.000 2.234 257 R HA 0.528 4.868 4.340 -0.000 0.000 0.324 257 R C -0.817 175.473 176.300 -0.018 0.000 1.054 257 R CA 0.057 56.148 56.100 -0.014 0.000 0.912 257 R CB 0.546 30.839 30.300 -0.012 0.000 1.030 257 R HN 0.292 nan 8.270 nan 0.000 0.455 258 S N 4.296 119.984 115.700 -0.020 0.000 2.317 258 S HA 0.138 4.608 4.470 -0.000 0.000 0.144 258 S C -0.047 174.538 174.600 -0.024 0.000 1.660 258 S CA -0.725 57.462 58.200 -0.023 0.000 1.273 258 S CB 0.398 63.584 63.200 -0.024 0.000 1.330 258 S HN 0.722 nan 8.310 nan 0.000 0.395 259 N N 2.343 121.028 118.700 -0.025 0.000 2.517 259 N HA 0.111 4.851 4.740 -0.000 0.000 0.202 259 N C 1.166 176.654 175.510 -0.038 0.000 1.042 259 N CA 0.750 53.784 53.050 -0.026 0.000 0.952 259 N CB 0.066 38.542 38.487 -0.019 0.000 1.211 259 N HN 0.500 nan 8.380 nan 0.000 0.458 260 K N -0.128 120.243 120.400 -0.048 0.000 3.553 260 K HA -0.280 4.040 4.320 -0.000 0.000 0.280 260 K C 1.488 178.036 176.600 -0.086 0.000 1.061 260 K CA 1.633 57.882 56.287 -0.063 0.000 1.101 260 K CB -0.811 31.660 32.500 -0.049 0.000 1.421 260 K HN 0.188 nan 8.250 nan 0.000 0.440 261 R N 0.320 120.775 120.500 -0.075 0.000 2.090 261 R HA -0.053 4.287 4.340 -0.000 0.000 0.228 261 R C 1.815 178.019 176.300 -0.161 0.000 1.110 261 R CA 2.001 58.047 56.100 -0.091 0.000 0.973 261 R CB -0.029 30.243 30.300 -0.046 0.000 0.869 261 R HN 0.503 nan 8.270 nan 0.000 0.440 262 T N -2.736 111.743 114.554 -0.126 0.000 3.069 262 T HA 0.079 4.429 4.350 -0.000 0.000 0.252 262 T C 0.851 175.423 174.700 -0.214 0.000 1.053 262 T CA 0.032 62.037 62.100 -0.157 0.000 0.964 262 T CB 0.235 69.146 68.868 0.071 0.000 1.005 262 T HN 0.025 nan 8.240 nan 0.000 0.532 263 D N 2.495 122.789 120.400 -0.176 0.000 2.158 263 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 263 D C 1.931 178.109 176.300 -0.204 0.000 0.995 263 D CA 1.430 55.345 54.000 -0.141 0.000 0.846 263 D CB -0.250 40.486 40.800 -0.107 0.000 0.941 263 D HN 0.517 nan 8.370 nan 0.000 0.456 264 K N 0.749 120.936 120.400 -0.355 0.000 2.077 264 K HA -0.200 4.120 4.320 -0.000 0.000 0.213 264 K C 1.624 178.033 176.600 -0.318 0.000 1.051 264 K CA 1.446 57.485 56.287 -0.414 0.000 0.929 264 K CB -0.954 31.166 32.500 -0.633 0.000 0.715 264 K HN 0.288 nan 8.250 nan 0.000 0.451 265 F N 0.434 120.313 119.950 -0.118 0.000 2.811 265 F HA 0.248 4.775 4.527 -0.000 0.000 0.301 265 F C 0.268 176.001 175.800 -0.112 0.000 1.151 265 F CA -0.557 57.350 58.000 -0.155 0.000 1.412 265 F CB 0.077 38.987 39.000 -0.149 0.000 1.113 265 F HN -0.123 nan 8.300 nan 0.000 0.579 266 I N 0.773 121.369 120.570 0.042 0.000 2.304 266 I HA 0.094 4.264 4.170 -0.000 0.000 0.291 266 I C 0.685 176.803 176.117 0.001 0.000 1.018 266 I CA -0.372 60.940 61.300 0.019 0.000 1.260 266 I CB 1.443 39.444 38.000 0.001 0.000 1.390 266 I HN -0.102 nan 8.210 nan 0.000 0.475 267 V N 5.018 124.934 119.914 0.003 0.000 2.492 267 V HA 0.173 4.293 4.120 -0.000 0.000 0.241 267 V C 0.906 176.999 176.094 -0.002 0.000 1.041 267 V CA 0.595 62.894 62.300 -0.001 0.000 1.057 267 V CB -0.280 31.544 31.823 0.002 0.000 0.711 267 V HN 0.696 nan 8.190 nan 0.000 0.468 268 R N -0.198 120.301 120.500 -0.002 0.000 2.564 268 R HA 0.398 4.738 4.340 -0.000 0.000 0.284 268 R C 0.563 176.860 176.300 -0.005 0.000 1.031 268 R CA -0.706 55.392 56.100 -0.003 0.000 0.904 268 R CB 1.957 32.256 30.300 -0.002 0.000 1.199 268 R HN 0.068 nan 8.270 nan 0.000 0.443 269 R N 1.840 122.337 120.500 -0.005 0.000 2.149 269 R HA 0.112 4.452 4.340 -0.000 0.000 0.177 269 R C 0.278 176.574 176.300 -0.006 0.000 0.933 269 R CA 0.898 56.995 56.100 -0.006 0.000 1.168 269 R CB -0.025 30.272 30.300 -0.005 0.000 0.669 269 R HN 0.616 nan 8.270 nan 0.000 0.554 270 R N -0.339 120.157 120.500 -0.005 0.000 2.858 270 R HA 0.164 4.504 4.340 -0.000 0.000 0.252 270 R C -1.549 174.750 176.300 -0.003 0.000 1.063 270 R CA -0.082 56.015 56.100 -0.006 0.000 0.955 270 R CB 1.116 31.412 30.300 -0.007 0.000 1.259 270 R HN 0.393 nan 8.270 nan 0.000 0.477 271 S N 0.000 115.699 115.700 -0.002 0.000 2.498 271 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 271 S CA 0.000 58.200 58.200 0.000 0.000 1.107 271 S CB 0.000 63.201 63.200 0.001 0.000 0.593 271 S HN 0.000 nan 8.310 nan 0.000 0.517