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 2z4l_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 0.000 177.605 177.584 0.035 0.000 1.274 1 A CA 0.000 52.056 52.037 0.031 0.000 0.836 1 A CB 0.000 19.014 19.000 0.024 0.000 0.831 2 V N -1.046 118.887 119.914 0.031 0.000 2.273 2 V HA 0.348 4.468 4.120 -0.000 0.000 0.242 2 V C 1.070 177.182 176.094 0.029 0.000 1.035 2 V CA 0.885 63.204 62.300 0.032 0.000 1.013 2 V CB -1.747 30.092 31.823 0.026 0.000 0.652 2 V HN 2.216 nan 8.190 nan 0.000 0.452 3 V N 0.926 120.854 119.914 0.023 0.000 3.550 3 V HA -0.154 3.966 4.120 -0.000 0.000 0.505 3 V C 0.590 176.696 176.094 0.020 0.000 0.682 3 V CA 0.923 63.234 62.300 0.019 0.000 2.053 3 V CB -1.059 30.776 31.823 0.020 0.000 2.480 3 V HN 0.802 nan 8.190 nan 0.000 0.509 4 K N 2.176 122.584 120.400 0.014 0.000 2.952 4 K HA 0.686 5.006 4.320 -0.000 0.000 0.323 4 K C -0.060 176.548 176.600 0.014 0.000 1.003 4 K CA 0.181 56.476 56.287 0.012 0.000 1.156 4 K CB 0.936 33.437 32.500 0.001 0.000 1.339 4 K HN 0.904 nan 8.250 nan 0.000 0.516 5 C N 1.628 120.932 119.300 0.006 0.000 2.752 5 C HA 0.287 4.747 4.460 -0.000 0.000 0.360 5 C C -0.684 174.302 174.990 -0.006 0.000 1.081 5 C CA -1.293 57.730 59.018 0.009 0.000 1.272 5 C CB 1.528 29.283 27.740 0.025 0.000 1.754 5 C HN 0.497 nan 8.230 nan 0.000 0.483 6 K N 2.677 123.075 120.400 -0.003 0.000 2.489 6 K HA 0.091 4.411 4.320 -0.000 0.000 0.278 6 K C -2.031 174.562 176.600 -0.012 0.000 1.000 6 K CA -0.756 55.525 56.287 -0.010 0.000 1.012 6 K CB 0.480 32.978 32.500 -0.004 0.000 0.903 6 K HN 0.359 nan 8.250 nan 0.000 0.485 7 P HA -0.031 nan 4.420 nan 0.000 0.285 7 P C 0.868 178.163 177.300 -0.008 0.000 1.521 7 P CA 0.431 63.514 63.100 -0.028 0.000 0.792 7 P CB -0.008 31.666 31.700 -0.044 0.000 1.613 8 T N -1.751 112.803 114.554 0.000 0.000 2.760 8 T HA -0.115 4.235 4.350 -0.000 0.000 0.269 8 T C 0.742 175.449 174.700 0.012 0.000 1.047 8 T CA 1.726 63.830 62.100 0.006 0.000 1.139 8 T CB -0.221 68.654 68.868 0.011 0.000 0.855 8 T HN 0.374 nan 8.240 nan 0.000 0.471 9 S N -0.006 115.705 115.700 0.017 0.000 2.565 9 S HA 0.608 5.078 4.470 -0.000 0.000 0.269 9 S C -3.326 171.294 174.600 0.033 0.000 1.153 9 S CA -1.500 56.715 58.200 0.024 0.000 0.835 9 S CB 1.819 65.036 63.200 0.028 0.000 1.122 9 S HN 0.110 nan 8.310 nan 0.000 0.462 10 P HA 0.357 nan 4.420 nan 0.000 0.271 10 P C 0.930 178.261 177.300 0.052 0.000 1.218 10 P CA 1.164 64.292 63.100 0.047 0.000 0.780 10 P CB 0.213 31.934 31.700 0.034 0.000 0.901 11 G N 1.964 110.808 108.800 0.074 0.000 2.160 11 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.251 11 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.251 11 G C 0.841 175.783 174.900 0.069 0.000 1.008 11 G CA 0.093 45.225 45.100 0.053 0.000 0.724 11 G HN 0.640 nan 8.290 nan 0.000 0.514 12 R N -0.702 119.851 120.500 0.089 0.000 2.540 12 R HA 0.092 4.432 4.340 -0.000 0.000 0.273 12 R C 2.209 178.545 176.300 0.060 0.000 0.937 12 R CA 0.741 56.887 56.100 0.077 0.000 1.127 12 R CB -0.136 30.202 30.300 0.063 0.000 1.745 12 R HN 0.578 nan 8.270 nan 0.000 0.485 13 R N -0.877 119.654 120.500 0.052 0.000 2.235 13 R HA -0.004 4.336 4.340 -0.000 0.000 0.213 13 R C 0.485 176.691 176.300 -0.157 0.000 1.059 13 R CA 1.585 57.651 56.100 -0.056 0.000 0.997 13 R CB -0.198 30.041 30.300 -0.103 0.000 0.884 13 R HN 0.179 nan 8.270 nan 0.000 0.462 14 H N 0.113 119.186 119.070 0.005 0.000 2.557 14 H HA 0.240 4.796 4.556 0.000 0.000 0.281 14 H C 0.201 175.533 175.328 0.007 0.000 0.990 14 H CA 0.256 56.305 56.048 0.002 0.000 1.278 14 H CB 0.469 30.229 29.762 -0.005 0.000 1.451 14 H HN -0.139 nan 8.280 nan 0.000 0.516 15 V N 2.137 122.130 119.914 0.131 0.000 2.814 15 V HA -0.135 3.985 4.120 -0.000 0.000 0.298 15 V C 0.097 176.230 176.094 0.066 0.000 1.195 15 V CA 0.698 63.052 62.300 0.089 0.000 1.323 15 V CB -0.128 31.746 31.823 0.085 0.000 0.842 15 V HN 0.100 nan 8.190 nan 0.000 0.494 16 V N 6.193 126.143 119.914 0.059 0.000 2.380 16 V HA 0.262 4.382 4.120 -0.000 0.000 0.268 16 V C 0.375 176.496 176.094 0.046 0.000 1.008 16 V CA -0.878 61.449 62.300 0.044 0.000 0.823 16 V CB 0.915 32.759 31.823 0.035 0.000 1.053 16 V HN 0.922 nan 8.190 nan 0.000 0.446 17 K N 1.869 122.300 120.400 0.052 0.000 2.284 17 K HA 0.551 4.871 4.320 -0.000 0.000 0.243 17 K C -0.244 176.389 176.600 0.056 0.000 1.075 17 K CA -0.225 56.099 56.287 0.061 0.000 0.868 17 K CB 0.793 33.326 32.500 0.056 0.000 1.157 17 K HN 0.331 nan 8.250 nan 0.000 0.512 18 V N 1.234 121.188 119.914 0.068 0.000 2.707 18 V HA 0.204 4.324 4.120 -0.000 0.000 0.271 18 V C -1.577 174.563 176.094 0.077 0.000 1.013 18 V CA -0.750 61.595 62.300 0.074 0.000 0.908 18 V CB 1.267 33.149 31.823 0.097 0.000 1.051 18 V HN 0.480 nan 8.190 nan 0.000 0.476 19 V N 3.226 123.173 119.914 0.055 0.000 2.394 19 V HA 0.710 4.830 4.120 -0.000 0.000 0.282 19 V C 0.020 176.143 176.094 0.048 0.000 1.031 19 V CA -0.308 62.019 62.300 0.045 0.000 0.881 19 V CB 1.652 33.490 31.823 0.025 0.000 0.982 19 V HN 0.743 nan 8.190 nan 0.000 0.451 20 N N 6.547 125.281 118.700 0.056 0.000 3.012 20 N HA 0.406 5.146 4.740 -0.000 0.000 0.270 20 N C -1.283 174.253 175.510 0.044 0.000 1.469 20 N CA -2.129 50.954 53.050 0.056 0.000 0.928 20 N CB 1.409 39.941 38.487 0.076 0.000 1.219 20 N HN 0.546 nan 8.380 nan 0.000 0.492 21 P HA -0.219 nan 4.420 nan 0.000 0.219 21 P C 0.502 177.819 177.300 0.028 0.000 1.145 21 P CA 1.228 64.340 63.100 0.020 0.000 0.813 21 P CB 0.229 31.937 31.700 0.014 0.000 0.771 22 E N -1.059 119.162 120.200 0.035 0.000 2.526 22 E HA 0.014 4.364 4.350 -0.000 0.000 0.198 22 E C 0.069 176.704 176.600 0.058 0.000 1.091 22 E CA -0.148 56.276 56.400 0.039 0.000 0.880 22 E CB -0.391 29.328 29.700 0.032 0.000 0.873 22 E HN 0.150 nan 8.360 nan 0.000 0.527 23 L N 2.362 123.625 121.223 0.066 0.000 2.292 23 L HA 0.183 4.523 4.340 -0.000 0.000 0.284 23 L C 0.144 177.084 176.870 0.116 0.000 1.065 23 L CA -0.735 54.164 54.840 0.099 0.000 0.806 23 L CB 0.660 42.785 42.059 0.111 0.000 1.175 23 L HN 0.186 nan 8.230 nan 0.000 0.431 24 H N 2.813 121.907 119.070 0.040 0.000 3.177 24 H HA -0.084 4.472 4.556 -0.000 0.000 0.313 24 H C 0.587 175.928 175.328 0.022 0.000 0.983 24 H CA 1.103 57.172 56.048 0.035 0.000 1.358 24 H CB 0.613 30.407 29.762 0.053 0.000 1.294 24 H HN 0.529 nan 8.280 nan 0.000 0.587 25 K N 3.184 123.360 120.400 -0.373 0.000 2.354 25 K HA 0.151 4.471 4.320 -0.000 0.000 0.194 25 K C 1.099 177.385 176.600 -0.522 0.000 1.045 25 K CA 0.433 56.514 56.287 -0.344 0.000 1.026 25 K CB 0.809 33.215 32.500 -0.157 0.000 0.866 25 K HN 0.738 nan 8.250 nan 0.000 0.530 26 G N 1.220 109.345 108.800 -1.125 0.000 2.531 26 G HA2 0.214 4.174 3.960 -0.000 0.000 0.281 26 G HA3 0.214 4.174 3.960 -0.000 0.000 0.281 26 G C -0.623 174.075 174.900 -0.338 0.000 1.382 26 G CA -0.499 44.259 45.100 -0.570 0.000 1.045 26 G HN -0.013 nan 8.290 nan 0.000 0.533 27 K N 0.893 121.321 120.400 0.047 0.000 2.107 27 K HA 0.326 4.646 4.320 -0.000 0.000 0.251 27 K C -1.960 174.815 176.600 0.291 0.000 1.012 27 K CA -1.077 55.285 56.287 0.125 0.000 0.920 27 K CB 0.920 33.472 32.500 0.086 0.000 1.033 27 K HN 0.293 nan 8.250 nan 0.000 0.478 28 P HA -0.020 nan 4.420 nan 0.000 0.274 28 P C -0.578 176.895 177.300 0.287 0.000 1.256 28 P CA -0.348 62.931 63.100 0.299 0.000 0.795 28 P CB 0.384 32.232 31.700 0.247 0.000 1.038 29 F N 1.250 121.283 119.950 0.138 0.000 2.650 29 F HA 0.227 4.754 4.527 -0.000 0.000 0.338 29 F C 1.635 177.463 175.800 0.047 0.000 1.311 29 F CA -0.452 57.562 58.000 0.024 0.000 1.106 29 F CB -1.193 37.728 39.000 -0.130 0.000 1.500 29 F HN 0.467 nan 8.300 nan 0.000 0.670 30 A N 6.204 128.958 122.820 -0.110 0.000 1.916 30 A HA -0.248 4.072 4.320 -0.000 0.000 0.224 30 A C -0.449 176.983 177.584 -0.253 0.000 1.366 30 A CA 2.037 53.985 52.037 -0.148 0.000 0.692 30 A CB -2.351 16.570 19.000 -0.131 0.000 0.841 30 A HN 0.615 nan 8.150 nan 0.000 0.480 31 P HA 0.061 nan 4.420 nan 0.000 0.288 31 P C -0.037 177.109 177.300 -0.258 0.000 1.448 31 P CA 0.875 63.709 63.100 -0.444 0.000 0.764 31 P CB -0.390 30.929 31.700 -0.635 0.000 1.472 32 L N -0.793 120.369 121.223 -0.101 0.000 3.449 32 L HA 0.324 4.664 4.340 -0.000 0.000 0.347 32 L C -0.012 176.959 176.870 0.169 0.000 1.333 32 L CA -0.016 54.886 54.840 0.102 0.000 0.905 32 L CB 0.404 42.601 42.059 0.229 0.000 1.348 32 L HN -0.078 nan 8.230 nan 0.000 0.611 33 L N 0.311 121.596 121.223 0.102 0.000 2.303 33 L HA 0.632 4.972 4.340 -0.000 0.000 0.256 33 L C -0.679 176.256 176.870 0.108 0.000 1.034 33 L CA -0.609 54.304 54.840 0.121 0.000 0.832 33 L CB 2.316 44.426 42.059 0.084 0.000 1.403 33 L HN 0.118 nan 8.230 nan 0.000 0.419 34 E N 0.535 120.813 120.200 0.131 0.000 2.656 34 E HA 0.257 4.607 4.350 -0.000 0.000 0.395 34 E C -0.821 175.827 176.600 0.080 0.000 1.028 34 E CA -0.818 55.637 56.400 0.091 0.000 0.728 34 E CB 0.945 30.695 29.700 0.083 0.000 1.577 34 E HN 0.457 nan 8.360 nan 0.000 0.384 35 K N 1.190 121.627 120.400 0.062 0.000 2.140 35 K HA -0.277 4.043 4.320 -0.000 0.000 0.322 35 K C -0.122 176.519 176.600 0.069 0.000 1.645 35 K CA 1.610 57.927 56.287 0.051 0.000 0.779 35 K CB -0.736 31.782 32.500 0.030 0.000 0.959 35 K HN 0.754 nan 8.250 nan 0.000 0.857 36 N N -1.871 116.858 118.700 0.048 0.000 2.518 36 N HA -0.085 4.655 4.740 -0.000 0.000 0.301 36 N C -1.517 174.011 175.510 0.031 0.000 0.692 36 N CA 1.223 54.304 53.050 0.051 0.000 0.847 36 N CB -0.024 38.513 38.487 0.084 0.000 2.321 36 N HN 0.611 nan 8.380 nan 0.000 1.339 37 S N 2.034 117.757 115.700 0.037 0.000 3.098 37 S HA -0.105 4.365 4.470 -0.000 0.000 0.805 37 S C -0.381 174.239 174.600 0.034 0.000 0.883 37 S CA 0.154 58.373 58.200 0.032 0.000 1.384 37 S CB -0.561 62.650 63.200 0.019 0.000 1.040 37 S HN 0.361 nan 8.310 nan 0.000 0.525 38 K N 2.043 122.469 120.400 0.043 0.000 2.344 38 K HA 0.283 4.603 4.320 -0.000 0.000 0.260 38 K C 1.643 178.263 176.600 0.032 0.000 0.988 38 K CA 0.350 56.664 56.287 0.046 0.000 0.909 38 K CB 0.343 32.876 32.500 0.056 0.000 0.968 38 K HN 0.857 nan 8.250 nan 0.000 0.505 39 S N -1.201 114.517 115.700 0.030 0.000 2.619 39 S HA 0.148 4.618 4.470 -0.000 0.000 0.238 39 S C 1.192 175.804 174.600 0.021 0.000 1.068 39 S CA 0.349 58.561 58.200 0.020 0.000 0.926 39 S CB 0.233 63.440 63.200 0.012 0.000 0.864 39 S HN 0.817 nan 8.310 nan 0.000 0.493 40 G N 1.607 110.425 108.800 0.029 0.000 2.179 40 G HA2 0.074 4.034 3.960 -0.000 0.000 0.257 40 G HA3 0.074 4.034 3.960 -0.000 0.000 0.257 40 G C 1.182 176.094 174.900 0.020 0.000 1.010 40 G CA 0.456 45.573 45.100 0.030 0.000 0.736 40 G HN 1.842 nan 8.290 nan 0.000 0.513 41 G N -1.589 107.220 108.800 0.015 0.000 2.187 41 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.261 41 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.261 41 G C 0.597 175.495 174.900 -0.003 0.000 1.000 41 G CA 1.403 46.505 45.100 0.002 0.000 0.718 41 G HN 0.999 nan 8.290 nan 0.000 0.519 42 R N 0.001 120.502 120.500 0.002 0.000 2.637 42 R HA 0.545 4.885 4.340 -0.000 0.000 0.269 42 R C 0.994 177.291 176.300 -0.006 0.000 1.089 42 R CA -0.026 56.074 56.100 0.001 0.000 1.177 42 R CB 0.289 30.592 30.300 0.005 0.000 1.091 42 R HN 0.496 nan 8.270 nan 0.000 0.540 43 N N -0.533 118.163 118.700 -0.007 0.000 2.593 43 N HA 0.079 4.819 4.740 -0.000 0.000 0.304 43 N C 0.047 175.551 175.510 -0.009 0.000 1.296 43 N CA -0.765 52.277 53.050 -0.012 0.000 0.950 43 N CB 0.580 39.059 38.487 -0.014 0.000 1.127 43 N HN 0.422 nan 8.380 nan 0.000 0.587 44 N N 0.422 119.115 118.700 -0.012 0.000 2.494 44 N HA -0.044 4.696 4.740 -0.000 0.000 0.182 44 N C -0.284 175.223 175.510 -0.006 0.000 1.076 44 N CA 0.569 53.614 53.050 -0.010 0.000 0.908 44 N CB -0.294 38.186 38.487 -0.012 0.000 0.967 44 N HN 0.488 nan 8.380 nan 0.000 0.449 45 N N -0.066 118.630 118.700 -0.005 0.000 2.214 45 N HA 0.150 4.890 4.740 -0.000 0.000 0.214 45 N C 1.037 176.548 175.510 0.000 0.000 1.132 45 N CA 0.439 53.487 53.050 -0.003 0.000 0.856 45 N CB 1.056 39.541 38.487 -0.003 0.000 1.020 45 N HN 0.202 nan 8.380 nan 0.000 0.509 46 G N 1.558 110.358 108.800 0.001 0.000 2.212 46 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.266 46 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.266 46 G C 0.067 174.970 174.900 0.006 0.000 0.978 46 G CA -0.209 44.894 45.100 0.004 0.000 0.632 46 G HN 0.268 nan 8.290 nan 0.000 0.537 47 R N 0.681 121.183 120.500 0.004 0.000 2.351 47 R HA 0.288 4.628 4.340 -0.000 0.000 0.318 47 R C 1.011 177.315 176.300 0.007 0.000 1.055 47 R CA -0.384 55.721 56.100 0.008 0.000 0.968 47 R CB 0.078 30.383 30.300 0.008 0.000 0.974 47 R HN 0.450 nan 8.270 nan 0.000 0.439 48 I N 3.268 123.846 120.570 0.012 0.000 2.752 48 I HA -0.164 4.006 4.170 -0.000 0.000 0.286 48 I C 1.352 177.474 176.117 0.008 0.000 1.180 48 I CA 0.651 61.956 61.300 0.009 0.000 1.404 48 I CB 0.368 38.376 38.000 0.014 0.000 1.389 48 I HN 0.573 nan 8.210 nan 0.000 0.549 49 T N 3.358 117.907 114.554 -0.009 0.000 2.904 49 T HA -0.012 4.338 4.350 -0.000 0.000 0.243 49 T C 0.808 175.487 174.700 -0.035 0.000 1.024 49 T CA 0.701 62.785 62.100 -0.026 0.000 1.158 49 T CB 0.122 68.966 68.868 -0.039 0.000 0.867 49 T HN 0.546 nan 8.240 nan 0.000 0.429 50 T N 3.521 118.049 114.554 -0.043 0.000 2.753 50 T HA 0.442 4.792 4.350 -0.000 0.000 0.297 50 T C 0.283 174.923 174.700 -0.100 0.000 0.981 50 T CA -0.570 61.490 62.100 -0.066 0.000 0.956 50 T CB 1.127 69.964 68.868 -0.052 0.000 0.936 50 T HN 0.188 nan 8.240 nan 0.000 0.463 51 R N 1.471 121.854 120.500 -0.195 0.000 3.151 51 R HA 0.116 4.456 4.340 -0.000 0.000 0.283 51 R C -0.036 176.055 176.300 -0.348 0.000 1.140 51 R CA -0.397 55.499 56.100 -0.340 0.000 1.162 51 R CB -0.265 29.645 30.300 -0.649 0.000 1.121 51 R HN 0.825 nan 8.270 nan 0.000 0.552 52 H N -0.895 118.201 119.070 0.043 0.000 2.281 52 H HA -0.157 4.399 4.556 -0.000 0.000 0.297 52 H C -0.649 174.699 175.328 0.034 0.000 0.833 52 H CA 0.459 56.527 56.048 0.034 0.000 0.978 52 H CB -1.264 28.517 29.762 0.032 0.000 1.566 52 H HN 0.461 nan 8.280 nan 0.000 0.293 53 I N 1.213 121.849 120.570 0.109 0.000 2.748 53 I HA 0.498 4.668 4.170 -0.000 0.000 0.283 53 I C -0.137 176.018 176.117 0.064 0.000 1.653 53 I CA 0.715 62.061 61.300 0.077 0.000 1.093 53 I CB 0.969 38.999 38.000 0.050 0.000 1.545 53 I HN 0.852 nan 8.210 nan 0.000 0.429 54 G N 3.672 112.513 108.800 0.069 0.000 2.343 54 G HA2 0.575 4.535 3.960 -0.000 0.000 0.289 54 G HA3 0.575 4.535 3.960 -0.000 0.000 0.289 54 G C 0.182 175.128 174.900 0.076 0.000 1.295 54 G CA 0.080 45.219 45.100 0.065 0.000 0.869 54 G HN 1.827 nan 8.290 nan 0.000 0.522 55 G N -0.577 108.267 108.800 0.073 0.000 2.622 55 G HA2 0.397 4.357 3.960 -0.000 0.000 0.307 55 G HA3 0.397 4.357 3.960 -0.000 0.000 0.307 55 G C 1.928 176.895 174.900 0.112 0.000 1.226 55 G CA 2.167 47.319 45.100 0.085 0.000 0.997 55 G HN 3.128 nan 8.290 nan 0.000 0.551 56 G N -1.300 107.587 108.800 0.145 0.000 2.697 56 G HA2 0.136 4.096 3.960 -0.000 0.000 0.240 56 G HA3 0.136 4.096 3.960 -0.000 0.000 0.240 56 G C 0.133 175.149 174.900 0.193 0.000 1.346 56 G CA 1.161 46.378 45.100 0.194 0.000 0.887 56 G HN 2.022 nan 8.290 nan 0.000 0.569 57 H N 0.121 119.258 119.070 0.112 0.000 2.748 57 H HA 0.521 5.077 4.556 -0.000 0.000 0.288 57 H C 1.703 177.067 175.328 0.061 0.000 1.539 57 H CA 0.145 56.233 56.048 0.067 0.000 1.577 57 H CB 1.181 30.967 29.762 0.041 0.000 1.721 57 H HN 0.483 nan 8.280 nan 0.000 0.869 58 K N 0.123 120.777 120.400 0.423 0.000 1.985 58 K HA -0.065 4.255 4.320 -0.000 0.000 0.210 58 K C -0.354 176.279 176.600 0.055 0.000 1.047 58 K CA 1.249 57.621 56.287 0.142 0.000 0.932 58 K CB -0.242 32.284 32.500 0.043 0.000 0.716 58 K HN 0.659 nan 8.250 nan 0.000 0.439 59 Q N -1.006 118.777 119.800 -0.029 0.000 2.541 59 Q HA -0.179 4.161 4.340 -0.000 0.000 0.257 59 Q C -1.528 174.494 176.000 0.037 0.000 1.359 59 Q CA 0.406 56.217 55.803 0.012 0.000 0.725 59 Q CB -1.103 27.676 28.738 0.068 0.000 0.833 59 Q HN 0.445 nan 8.270 nan 0.000 0.310 60 A N 3.865 126.699 122.820 0.024 0.000 2.304 60 A HA 0.576 4.896 4.320 -0.000 0.000 0.323 60 A C -1.068 176.566 177.584 0.082 0.000 1.195 60 A CA -0.470 51.603 52.037 0.060 0.000 0.826 60 A CB 0.671 19.692 19.000 0.036 0.000 1.184 60 A HN 0.542 nan 8.150 nan 0.000 0.496 61 Y N 2.318 122.624 120.300 0.010 0.000 2.397 61 Y HA 0.336 4.886 4.550 0.000 0.000 0.335 61 Y C 1.066 176.977 175.900 0.019 0.000 1.213 61 Y CA 0.515 58.621 58.100 0.011 0.000 1.391 61 Y CB 0.583 39.058 38.460 0.024 0.000 1.293 61 Y HN 0.894 nan 8.280 nan 0.000 0.557 62 R N 2.434 122.598 120.500 -0.560 0.000 0.931 62 R HA 0.316 4.656 4.340 -0.000 0.000 0.071 62 R C 0.231 176.483 176.300 -0.080 0.000 0.967 62 R CA 0.488 56.416 56.100 -0.288 0.000 2.105 62 R CB -0.190 29.810 30.300 -0.499 0.000 0.777 62 R HN 0.739 nan 8.270 nan 0.000 0.745 63 I N -2.338 118.200 120.570 -0.053 0.000 4.886 63 I HA 0.055 4.225 4.170 -0.000 0.000 0.312 63 I C 0.914 177.065 176.117 0.057 0.000 1.161 63 I CA 0.601 62.011 61.300 0.183 0.000 1.393 63 I CB -0.307 37.851 38.000 0.262 0.000 1.647 63 I HN 0.242 nan 8.210 nan 0.000 0.496 64 V N 1.474 121.353 119.914 -0.059 0.000 0.673 64 V HA -0.402 3.718 4.120 -0.000 0.000 0.092 64 V C 0.457 176.384 176.094 -0.280 0.000 1.045 64 V CA 2.289 64.398 62.300 -0.318 0.000 3.154 64 V CB -1.549 29.785 31.823 -0.815 0.000 0.336 64 V HN 0.832 nan 8.190 nan 0.000 0.309 65 D N -0.912 119.244 120.400 -0.407 0.000 3.826 65 D HA -0.092 4.548 4.640 -0.000 0.000 0.233 65 D C -0.431 175.740 176.300 -0.215 0.000 1.047 65 D CA 0.875 54.783 54.000 -0.153 0.000 1.052 65 D CB -1.670 39.120 40.800 -0.018 0.000 0.840 65 D HN 0.608 nan 8.370 nan 0.000 0.389 66 F N 1.286 121.262 119.950 0.043 0.000 2.804 66 F HA 0.247 4.774 4.527 0.000 0.000 0.303 66 F C 2.306 178.114 175.800 0.014 0.000 1.154 66 F CA -0.242 57.765 58.000 0.012 0.000 1.401 66 F CB -0.015 38.981 39.000 -0.008 0.000 1.106 66 F HN 0.138 nan 8.300 nan 0.000 0.568 67 K N 0.407 120.912 120.400 0.175 0.000 2.005 67 K HA 0.058 4.378 4.320 -0.000 0.000 0.206 67 K C 0.681 177.331 176.600 0.084 0.000 1.044 67 K CA 0.496 56.852 56.287 0.115 0.000 0.942 67 K CB -0.123 32.433 32.500 0.093 0.000 0.727 67 K HN -0.012 nan 8.250 nan 0.000 0.439 68 R N 1.564 122.109 120.500 0.075 0.000 3.125 68 R HA -0.119 4.221 4.340 -0.000 0.000 0.258 68 R C 0.131 176.466 176.300 0.058 0.000 0.968 68 R CA 0.178 56.326 56.100 0.080 0.000 0.656 68 R CB -2.280 28.071 30.300 0.084 0.000 1.251 68 R HN 0.374 nan 8.270 nan 0.000 0.428 69 N N 1.297 120.013 118.700 0.028 0.000 2.227 69 N HA -0.031 4.709 4.740 -0.000 0.000 0.203 69 N C 0.395 175.871 175.510 -0.056 0.000 1.037 69 N CA 0.011 53.056 53.050 -0.008 0.000 1.005 69 N CB -0.175 38.300 38.487 -0.020 0.000 1.214 69 N HN 0.190 nan 8.380 nan 0.000 0.527 70 K N 1.874 122.187 120.400 -0.145 0.000 4.298 70 K HA -0.188 4.132 4.320 -0.000 0.000 0.272 70 K C -1.368 175.108 176.600 -0.207 0.000 0.757 70 K CA 0.384 56.484 56.287 -0.310 0.000 0.665 70 K CB -1.074 30.965 32.500 -0.768 0.000 1.918 70 K HN 0.268 nan 8.250 nan 0.000 0.412 71 D N 0.002 120.341 120.400 -0.102 0.000 2.329 71 D HA 0.432 5.072 4.640 -0.000 0.000 0.246 71 D C 1.571 177.850 176.300 -0.034 0.000 1.111 71 D CA 0.941 54.917 54.000 -0.039 0.000 0.941 71 D CB 0.735 41.524 40.800 -0.019 0.000 1.169 71 D HN 0.395 nan 8.370 nan 0.000 0.441 72 G N 0.758 109.559 108.800 0.002 0.000 2.562 72 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.241 72 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.241 72 G C 0.371 175.284 174.900 0.022 0.000 1.120 72 G CA 0.267 45.372 45.100 0.008 0.000 0.673 72 G HN 0.480 nan 8.290 nan 0.000 0.519 73 I N 4.119 124.693 120.570 0.005 0.000 2.436 73 I HA 0.285 4.455 4.170 -0.000 0.000 0.289 73 I C -1.229 175.008 176.117 0.199 0.000 1.083 73 I CA -2.624 58.703 61.300 0.046 0.000 1.372 73 I CB 0.067 38.034 38.000 -0.055 0.000 1.408 73 I HN 0.123 nan 8.210 nan 0.000 0.516 74 P HA 0.555 nan 4.420 nan 0.000 0.289 74 P C -0.897 176.489 177.300 0.144 0.000 1.299 74 P CA -0.371 62.820 63.100 0.151 0.000 0.766 74 P CB 1.811 33.549 31.700 0.063 0.000 1.226 75 A N -0.919 121.879 122.820 -0.038 0.000 2.599 75 A HA 0.541 4.861 4.320 -0.000 0.000 0.294 75 A C -1.113 176.369 177.584 -0.170 0.000 1.055 75 A CA -0.547 51.375 52.037 -0.191 0.000 0.683 75 A CB 1.048 19.670 19.000 -0.631 0.000 1.278 75 A HN 0.337 nan 8.150 nan 0.000 0.412 76 V N 0.353 120.170 119.914 -0.162 0.000 2.384 76 V HA 0.672 4.792 4.120 -0.000 0.000 0.287 76 V C 0.483 176.490 176.094 -0.146 0.000 1.020 76 V CA -0.464 61.761 62.300 -0.126 0.000 0.850 76 V CB 0.767 32.537 31.823 -0.089 0.000 0.987 76 V HN 1.765 nan 8.190 nan 0.000 0.436 77 V N 1.910 121.748 119.914 -0.126 0.000 2.596 77 V HA 0.025 4.145 4.120 -0.000 0.000 0.260 77 V C 1.437 177.464 176.094 -0.112 0.000 0.968 77 V CA 0.507 62.737 62.300 -0.117 0.000 1.172 77 V CB -1.476 30.301 31.823 -0.077 0.000 1.014 77 V HN 1.012 nan 8.190 nan 0.000 0.468 78 E N 4.062 124.173 120.200 -0.148 0.000 2.048 78 E HA -0.186 4.164 4.350 -0.000 0.000 0.202 78 E C 1.203 177.732 176.600 -0.118 0.000 1.021 78 E CA 2.455 58.766 56.400 -0.149 0.000 0.825 78 E CB 0.185 29.758 29.700 -0.213 0.000 0.756 78 E HN 1.010 nan 8.360 nan 0.000 0.454 79 R N -1.387 119.047 120.500 -0.110 0.000 2.929 79 R HA 0.588 4.928 4.340 -0.000 0.000 0.259 79 R C -1.196 175.091 176.300 -0.021 0.000 1.141 79 R CA -0.769 55.287 56.100 -0.074 0.000 0.991 79 R CB 0.827 31.045 30.300 -0.136 0.000 1.287 79 R HN -0.072 nan 8.270 nan 0.000 0.450 80 L N 0.911 122.147 121.223 0.021 0.000 2.404 80 L HA 0.503 4.843 4.340 -0.000 0.000 0.272 80 L C -0.801 176.130 176.870 0.102 0.000 0.980 80 L CA -0.537 54.334 54.840 0.051 0.000 0.836 80 L CB 2.159 44.245 42.059 0.044 0.000 1.238 80 L HN 0.688 nan 8.230 nan 0.000 0.408 81 E N 1.442 121.699 120.200 0.096 0.000 2.249 81 E HA 0.303 4.653 4.350 -0.000 0.000 0.263 81 E C -1.655 174.994 176.600 0.082 0.000 0.950 81 E CA -0.821 55.655 56.400 0.127 0.000 0.827 81 E CB 2.902 32.675 29.700 0.122 0.000 1.220 81 E HN 0.365 nan 8.360 nan 0.000 0.411 82 Y N 1.605 121.895 120.300 -0.016 0.000 2.313 82 Y HA 0.206 4.756 4.550 -0.000 0.000 0.332 82 Y C -0.767 175.076 175.900 -0.094 0.000 1.071 82 Y CA -0.318 57.756 58.100 -0.044 0.000 1.169 82 Y CB 1.008 39.455 38.460 -0.022 0.000 1.192 82 Y HN 0.317 nan 8.280 nan 0.000 0.487 83 D N 7.386 127.389 120.400 -0.662 0.000 2.502 83 D HA 0.302 4.942 4.640 -0.000 0.000 0.249 83 D C -2.375 173.539 176.300 -0.644 0.000 1.092 83 D CA -2.188 51.493 54.000 -0.531 0.000 0.839 83 D CB 2.749 43.297 40.800 -0.420 0.000 1.264 83 D HN 0.365 nan 8.370 nan 0.000 0.511 84 P HA 0.044 nan 4.420 nan 0.000 0.219 84 P C 0.606 177.836 177.300 -0.117 0.000 1.154 84 P CA 0.693 63.692 63.100 -0.168 0.000 0.826 84 P CB 0.444 32.145 31.700 0.002 0.000 0.795 85 N N -0.312 118.314 118.700 -0.122 0.000 2.289 85 N HA -0.122 4.618 4.740 -0.000 0.000 0.184 85 N C 0.958 176.439 175.510 -0.047 0.000 1.016 85 N CA 0.856 53.882 53.050 -0.042 0.000 0.872 85 N CB -0.337 38.113 38.487 -0.063 0.000 0.973 85 N HN 0.276 nan 8.380 nan 0.000 0.433 86 R N -0.803 119.619 120.500 -0.130 0.000 2.912 86 R HA 0.487 4.827 4.340 -0.000 0.000 0.262 86 R C 0.494 176.678 176.300 -0.192 0.000 1.057 86 R CA -0.413 55.620 56.100 -0.112 0.000 0.981 86 R CB 0.969 31.223 30.300 -0.077 0.000 1.201 86 R HN 0.012 nan 8.270 nan 0.000 0.484 87 S N 0.378 115.960 115.700 -0.198 0.000 2.388 87 S HA 0.073 4.543 4.470 -0.000 0.000 0.223 87 S C 1.358 175.771 174.600 -0.312 0.000 1.034 87 S CA 0.235 58.222 58.200 -0.356 0.000 0.963 87 S CB -0.355 62.589 63.200 -0.427 0.000 0.827 87 S HN 0.797 nan 8.310 nan 0.000 0.481 88 A N 2.007 124.717 122.820 -0.183 0.000 2.377 88 A HA 0.278 4.598 4.320 -0.000 0.000 0.274 88 A C 0.225 177.722 177.584 -0.145 0.000 1.178 88 A CA 0.025 51.995 52.037 -0.111 0.000 0.836 88 A CB -0.416 18.564 19.000 -0.033 0.000 1.111 88 A HN 0.661 nan 8.150 nan 0.000 0.517 89 N N -0.121 118.525 118.700 -0.090 0.000 2.626 89 N HA 0.284 5.024 4.740 -0.000 0.000 0.249 89 N C -0.558 174.895 175.510 -0.095 0.000 1.021 89 N CA -0.657 52.334 53.050 -0.099 0.000 0.886 89 N CB 0.455 38.925 38.487 -0.028 0.000 1.149 89 N HN 0.532 nan 8.380 nan 0.000 0.517 90 I N 2.257 122.721 120.570 -0.177 0.000 3.141 90 I HA -0.058 4.112 4.170 -0.000 0.000 0.295 90 I C 0.441 176.501 176.117 -0.094 0.000 1.252 90 I CA 0.813 61.985 61.300 -0.214 0.000 1.406 90 I CB 0.296 38.011 38.000 -0.477 0.000 1.333 90 I HN 0.517 nan 8.210 nan 0.000 0.594 91 A N 6.582 129.403 122.820 0.002 0.000 2.488 91 A HA 0.542 4.862 4.320 -0.000 0.000 0.298 91 A C -0.731 176.974 177.584 0.201 0.000 1.044 91 A CA -0.582 51.507 52.037 0.086 0.000 0.693 91 A CB 1.206 20.219 19.000 0.023 0.000 1.272 91 A HN 0.533 nan 8.150 nan 0.000 0.402 92 L N 2.015 123.320 121.223 0.136 0.000 2.475 92 L HA 0.590 4.930 4.340 -0.000 0.000 0.212 92 L C 1.178 177.949 176.870 -0.164 0.000 1.204 92 L CA 1.377 56.164 54.840 -0.089 0.000 0.843 92 L CB 1.302 43.229 42.059 -0.220 0.000 1.360 92 L HN 1.093 nan 8.230 nan 0.000 0.527 93 V N -0.462 119.281 119.914 -0.284 0.000 3.887 93 V HA 0.243 4.363 4.120 -0.000 0.000 0.171 93 V C -0.643 175.236 176.094 -0.358 0.000 1.450 93 V CA 0.338 62.450 62.300 -0.314 0.000 1.106 93 V CB -0.065 31.527 31.823 -0.385 0.000 1.124 93 V HN 0.915 nan 8.190 nan 0.000 0.576 94 L N 1.486 122.486 121.223 -0.373 0.000 3.010 94 L HA -0.178 4.162 4.340 -0.000 0.000 0.571 94 L C -1.124 175.598 176.870 -0.246 0.000 1.001 94 L CA 0.805 55.483 54.840 -0.269 0.000 1.301 94 L CB -1.034 40.885 42.059 -0.234 0.000 1.494 94 L HN 0.477 nan 8.230 nan 0.000 0.722 95 Y N 4.936 125.184 120.300 -0.087 0.000 2.281 95 Y HA 0.298 4.848 4.550 0.000 0.000 0.337 95 Y C 1.650 177.520 175.900 -0.050 0.000 1.304 95 Y CA -0.271 57.794 58.100 -0.058 0.000 1.465 95 Y CB 0.444 38.878 38.460 -0.043 0.000 1.350 95 Y HN 0.477 nan 8.280 nan 0.000 0.575 96 K N 0.355 120.842 120.400 0.145 0.000 2.362 96 K HA -0.152 4.168 4.320 -0.000 0.000 0.200 96 K C 1.052 177.687 176.600 0.059 0.000 1.046 96 K CA 1.033 57.360 56.287 0.066 0.000 0.952 96 K CB -0.197 32.334 32.500 0.052 0.000 0.753 96 K HN 0.693 nan 8.250 nan 0.000 0.466 97 D N 0.074 120.525 120.400 0.085 0.000 2.310 97 D HA -0.088 4.552 4.640 -0.000 0.000 0.212 97 D C 1.065 177.388 176.300 0.037 0.000 0.965 97 D CA 1.215 55.239 54.000 0.040 0.000 0.879 97 D CB 0.184 40.987 40.800 0.005 0.000 0.921 97 D HN 0.383 nan 8.370 nan 0.000 0.510 98 G N 0.443 109.274 108.800 0.052 0.000 2.179 98 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.220 98 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.220 98 G C 0.182 175.104 174.900 0.037 0.000 0.990 98 G CA 0.178 45.296 45.100 0.030 0.000 0.646 98 G HN 0.460 nan 8.290 nan 0.000 0.517 99 E N 0.794 121.039 120.200 0.075 0.000 2.216 99 E HA 0.549 4.899 4.350 -0.000 0.000 0.279 99 E C 0.206 176.850 176.600 0.073 0.000 0.997 99 E CA -0.899 55.553 56.400 0.085 0.000 0.817 99 E CB 0.556 30.311 29.700 0.091 0.000 1.096 99 E HN 0.210 nan 8.360 nan 0.000 0.393 100 R N 3.553 124.040 120.500 -0.021 0.000 2.474 100 R HA 0.534 4.874 4.340 -0.000 0.000 0.295 100 R C 0.026 176.244 176.300 -0.137 0.000 0.980 100 R CA -0.508 55.458 56.100 -0.223 0.000 0.934 100 R CB 1.617 31.521 30.300 -0.659 0.000 1.101 100 R HN 0.587 nan 8.270 nan 0.000 0.469 101 R N 0.789 121.159 120.500 -0.217 0.000 2.795 101 R HA 0.429 4.769 4.340 -0.000 0.000 0.268 101 R C -1.212 174.941 176.300 -0.247 0.000 1.041 101 R CA -0.839 55.180 56.100 -0.136 0.000 0.927 101 R CB 1.625 31.968 30.300 0.071 0.000 1.235 101 R HN 0.356 nan 8.270 nan 0.000 0.463 102 Y N 0.326 120.588 120.300 -0.064 0.000 2.528 102 Y HA 0.647 5.197 4.550 -0.000 0.000 0.335 102 Y C -0.059 175.754 175.900 -0.146 0.000 1.093 102 Y CA -0.738 57.294 58.100 -0.112 0.000 1.134 102 Y CB 1.519 39.908 38.460 -0.117 0.000 1.253 102 Y HN 0.288 nan 8.280 nan 0.000 0.478 103 I N 1.996 122.611 120.570 0.075 0.000 2.722 103 I HA 0.066 4.235 4.170 -0.000 0.000 0.292 103 I C -0.101 175.988 176.117 -0.047 0.000 1.267 103 I CA -0.754 60.526 61.300 -0.034 0.000 1.036 103 I CB 2.254 40.249 38.000 -0.009 0.000 1.281 103 I HN 0.399 nan 8.210 nan 0.000 0.423 104 L N 4.858 126.039 121.223 -0.070 0.000 2.211 104 L HA -0.129 4.211 4.340 -0.000 0.000 0.216 104 L C 1.133 178.026 176.870 0.038 0.000 1.092 104 L CA 1.949 56.777 54.840 -0.021 0.000 0.767 104 L CB -0.810 41.270 42.059 0.034 0.000 0.894 104 L HN 0.911 nan 8.230 nan 0.000 0.437 105 A N -1.718 121.145 122.820 0.073 0.000 1.614 105 A HA -0.092 4.228 4.320 -0.000 0.000 0.247 105 A C -2.033 175.584 177.584 0.056 0.000 1.191 105 A CA 0.047 52.115 52.037 0.051 0.000 0.602 105 A CB -1.708 17.301 19.000 0.015 0.000 1.425 105 A HN 0.236 nan 8.150 nan 0.000 0.217 106 P HA 0.272 nan 4.420 nan 0.000 0.307 106 P C 1.121 178.370 177.300 -0.086 0.000 1.306 106 P CA -0.243 62.771 63.100 -0.144 0.000 0.742 106 P CB 0.643 32.125 31.700 -0.364 0.000 1.349 107 K N 0.234 120.569 120.400 -0.109 0.000 1.975 107 K HA -0.116 4.203 4.320 -0.000 0.000 0.230 107 K C 1.355 177.930 176.600 -0.041 0.000 1.044 107 K CA 2.205 58.458 56.287 -0.058 0.000 1.022 107 K CB -1.567 30.893 32.500 -0.066 0.000 0.739 107 K HN 0.650 nan 8.250 nan 0.000 0.446 108 G N 1.054 109.826 108.800 -0.048 0.000 2.605 108 G HA2 0.309 4.269 3.960 -0.000 0.000 0.301 108 G HA3 0.309 4.269 3.960 -0.000 0.000 0.301 108 G C 0.268 175.149 174.900 -0.032 0.000 0.881 108 G CA -0.143 44.937 45.100 -0.034 0.000 1.553 108 G HN 0.475 nan 8.290 nan 0.000 0.483 109 L N 0.457 121.666 121.223 -0.023 0.000 3.066 109 L HA 0.521 4.861 4.340 -0.000 0.000 0.265 109 L C 0.749 177.608 176.870 -0.017 0.000 1.232 109 L CA -0.800 54.027 54.840 -0.021 0.000 1.031 109 L CB 0.023 42.074 42.059 -0.013 0.000 1.379 109 L HN 0.208 nan 8.230 nan 0.000 0.563 110 K N 2.617 123.007 120.400 -0.016 0.000 2.513 110 K HA 0.053 4.373 4.320 -0.000 0.000 0.275 110 K C 0.534 177.122 176.600 -0.020 0.000 1.025 110 K CA 0.585 56.863 56.287 -0.014 0.000 1.125 110 K CB 0.547 33.039 32.500 -0.014 0.000 0.843 110 K HN 0.506 nan 8.250 nan 0.000 0.486 111 A N 3.770 126.579 122.820 -0.017 0.000 2.545 111 A HA 0.337 4.657 4.320 -0.000 0.000 0.253 111 A C 1.201 178.766 177.584 -0.032 0.000 1.074 111 A CA 0.738 52.760 52.037 -0.026 0.000 0.760 111 A CB -0.367 18.622 19.000 -0.019 0.000 1.005 111 A HN 1.106 nan 8.150 nan 0.000 0.506 112 G N 2.460 111.233 108.800 -0.044 0.000 2.231 112 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.206 112 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.206 112 G C -0.029 174.845 174.900 -0.044 0.000 0.996 112 G CA 0.140 45.214 45.100 -0.044 0.000 0.645 112 G HN 0.747 nan 8.290 nan 0.000 0.498 113 D N 1.007 121.381 120.400 -0.043 0.000 2.363 113 D HA 0.476 5.116 4.640 -0.000 0.000 0.240 113 D C 0.807 177.077 176.300 -0.050 0.000 1.236 113 D CA 0.477 54.453 54.000 -0.040 0.000 0.927 113 D CB 0.413 41.192 40.800 -0.035 0.000 1.150 113 D HN 0.366 nan 8.370 nan 0.000 0.458 114 Q N -0.200 119.575 119.800 -0.041 0.000 2.301 114 Q HA 0.724 5.064 4.340 -0.000 0.000 0.267 114 Q C -0.537 175.441 176.000 -0.037 0.000 1.035 114 Q CA -0.818 54.959 55.803 -0.044 0.000 0.856 114 Q CB 2.423 31.144 28.738 -0.028 0.000 1.337 114 Q HN 0.463 nan 8.270 nan 0.000 0.450 115 I N -2.215 118.331 120.570 -0.040 0.000 2.842 115 I HA 0.505 4.675 4.170 -0.000 0.000 0.297 115 I C -1.135 174.994 176.117 0.021 0.000 1.380 115 I CA -0.853 60.437 61.300 -0.017 0.000 1.018 115 I CB 2.312 40.293 38.000 -0.033 0.000 1.311 115 I HN 0.521 nan 8.210 nan 0.000 0.439 116 Q N 2.204 122.035 119.800 0.052 0.000 3.022 116 Q HA 0.848 5.188 4.340 -0.000 0.000 0.313 116 Q C -1.462 174.596 176.000 0.095 0.000 1.018 116 Q CA -0.791 55.068 55.803 0.093 0.000 0.799 116 Q CB 2.500 31.277 28.738 0.066 0.000 1.498 116 Q HN 0.961 nan 8.270 nan 0.000 0.494 117 S N -0.904 114.850 115.700 0.089 0.000 2.590 117 S HA 0.752 5.221 4.470 -0.000 0.000 0.286 117 S C -0.751 173.877 174.600 0.047 0.000 1.147 117 S CA -0.103 58.140 58.200 0.072 0.000 0.963 117 S CB 1.086 64.341 63.200 0.092 0.000 1.124 117 S HN 1.049 nan 8.310 nan 0.000 0.458 118 G N 1.031 109.853 108.800 0.038 0.000 2.340 118 G HA2 0.416 4.376 3.960 -0.000 0.000 0.298 118 G HA3 0.416 4.376 3.960 -0.000 0.000 0.298 118 G C 0.129 175.044 174.900 0.025 0.000 1.498 118 G CA -0.085 45.030 45.100 0.026 0.000 0.847 118 G HN 1.310 nan 8.290 nan 0.000 0.594 119 V N 0.502 120.428 119.914 0.020 0.000 2.363 119 V HA -0.236 3.884 4.120 -0.000 0.000 0.254 119 V C 2.595 178.700 176.094 0.019 0.000 1.074 119 V CA 3.118 65.429 62.300 0.019 0.000 1.069 119 V CB -0.729 31.103 31.823 0.015 0.000 0.659 119 V HN 0.907 nan 8.190 nan 0.000 0.455 120 D N 0.225 120.635 120.400 0.018 0.000 2.214 120 D HA 0.179 4.819 4.640 -0.000 0.000 0.217 120 D C 1.530 177.842 176.300 0.021 0.000 0.973 120 D CA 0.984 54.995 54.000 0.017 0.000 0.880 120 D CB -0.748 40.061 40.800 0.014 0.000 1.031 120 D HN 0.548 nan 8.370 nan 0.000 0.468 121 A N 1.220 124.054 122.820 0.024 0.000 5.538 121 A HA 0.141 4.461 4.320 -0.000 0.000 0.361 121 A C 0.686 178.284 177.584 0.024 0.000 1.691 121 A CA 2.458 54.512 52.037 0.029 0.000 0.855 121 A CB -1.535 17.486 19.000 0.035 0.000 1.439 121 A HN 1.631 nan 8.150 nan 0.000 0.438 122 A N -2.642 120.193 122.820 0.025 0.000 2.518 122 A HA 0.566 4.886 4.320 -0.000 0.000 0.295 122 A C -0.420 177.175 177.584 0.019 0.000 1.052 122 A CA 0.249 52.298 52.037 0.019 0.000 0.824 122 A CB 0.365 19.374 19.000 0.015 0.000 1.325 122 A HN 2.370 nan 8.150 nan 0.000 0.394 123 I N 2.257 122.838 120.570 0.017 0.000 2.849 123 I HA 0.338 4.508 4.170 -0.000 0.000 0.288 123 I C 0.142 176.265 176.117 0.010 0.000 1.156 123 I CA 1.445 62.755 61.300 0.016 0.000 1.394 123 I CB -0.609 37.399 38.000 0.013 0.000 1.462 123 I HN 0.571 nan 8.210 nan 0.000 0.587 124 K N 8.306 128.712 120.400 0.011 0.000 2.598 124 K HA 0.478 4.798 4.320 -0.000 0.000 0.271 124 K C -3.028 173.573 176.600 0.001 0.000 0.947 124 K CA -1.500 54.788 56.287 0.002 0.000 0.854 124 K CB 2.126 34.626 32.500 0.001 0.000 1.401 124 K HN 0.157 nan 8.250 nan 0.000 0.415 125 P HA 0.038 nan 4.420 nan 0.000 0.262 125 P C 0.428 177.719 177.300 -0.015 0.000 1.199 125 P CA 1.405 64.486 63.100 -0.031 0.000 0.763 125 P CB 0.866 32.530 31.700 -0.059 0.000 0.790 126 G N 3.830 112.638 108.800 0.013 0.000 2.561 126 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.203 126 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.203 126 G C 0.058 174.988 174.900 0.050 0.000 1.101 126 G CA -0.519 44.599 45.100 0.030 0.000 0.711 126 G HN 0.528 nan 8.290 nan 0.000 0.511 127 N N 2.666 121.391 118.700 0.042 0.000 2.438 127 N HA 0.458 5.198 4.740 -0.000 0.000 0.267 127 N C 0.160 175.711 175.510 0.068 0.000 1.222 127 N CA 0.688 53.769 53.050 0.052 0.000 0.930 127 N CB 0.999 39.510 38.487 0.039 0.000 1.083 127 N HN 0.380 nan 8.380 nan 0.000 0.476 128 T N 2.654 117.255 114.554 0.078 0.000 2.907 128 T HA 0.456 4.806 4.350 -0.000 0.000 0.298 128 T C 0.284 175.023 174.700 0.065 0.000 1.017 128 T CA -0.079 62.069 62.100 0.080 0.000 1.118 128 T CB 0.381 69.299 68.868 0.082 0.000 0.948 128 T HN 0.247 nan 8.240 nan 0.000 0.531 129 L N 3.895 125.155 121.223 0.062 0.000 2.545 129 L HA 0.390 4.730 4.340 -0.000 0.000 0.258 129 L C -2.463 174.437 176.870 0.050 0.000 0.942 129 L CA -2.222 52.648 54.840 0.051 0.000 0.855 129 L CB 3.100 45.187 42.059 0.047 0.000 1.374 129 L HN 0.407 nan 8.230 nan 0.000 0.411 130 P HA 0.152 nan 4.420 nan 0.000 0.276 130 P C 0.582 177.910 177.300 0.046 0.000 1.253 130 P CA -0.309 62.818 63.100 0.044 0.000 0.766 130 P CB 1.137 32.861 31.700 0.039 0.000 0.845 131 M N 2.594 122.225 119.600 0.051 0.000 2.195 131 M HA -0.267 4.213 4.480 -0.000 0.000 0.254 131 M C 2.122 178.451 176.300 0.049 0.000 1.083 131 M CA 2.030 57.361 55.300 0.053 0.000 1.069 131 M CB -0.558 32.078 32.600 0.059 0.000 1.364 131 M HN 0.289 nan 8.290 nan 0.000 0.403 132 R N 0.599 121.128 120.500 0.048 0.000 2.261 132 R HA -0.138 4.202 4.340 -0.000 0.000 0.236 132 R C 1.305 177.625 176.300 0.034 0.000 1.141 132 R CA 1.543 57.668 56.100 0.042 0.000 1.001 132 R CB -0.252 30.071 30.300 0.038 0.000 0.866 132 R HN 0.474 nan 8.270 nan 0.000 0.468 133 N N -0.205 118.515 118.700 0.034 0.000 2.646 133 N HA 0.060 4.800 4.740 -0.000 0.000 0.214 133 N C 0.506 176.034 175.510 0.029 0.000 1.042 133 N CA 0.531 53.598 53.050 0.029 0.000 0.925 133 N CB -0.168 38.335 38.487 0.028 0.000 1.383 133 N HN 0.249 nan 8.380 nan 0.000 0.439 134 I N 2.122 122.712 120.570 0.034 0.000 2.932 134 I HA 0.089 4.259 4.170 -0.000 0.000 0.295 134 I C -2.201 173.935 176.117 0.030 0.000 1.227 134 I CA -0.884 60.435 61.300 0.033 0.000 1.429 134 I CB -0.014 38.010 38.000 0.040 0.000 1.339 134 I HN -0.028 nan 8.210 nan 0.000 0.589 135 P HA 0.088 nan 4.420 nan 0.000 0.278 135 P C -1.019 176.296 177.300 0.026 0.000 1.270 135 P CA -0.308 62.806 63.100 0.022 0.000 0.800 135 P CB 0.291 32.000 31.700 0.016 0.000 1.142 136 V N -0.334 119.594 119.914 0.023 0.000 2.435 136 V HA 0.559 4.679 4.120 -0.000 0.000 0.290 136 V C 1.048 177.156 176.094 0.022 0.000 1.030 136 V CA 0.610 62.926 62.300 0.027 0.000 0.881 136 V CB 0.285 32.124 31.823 0.026 0.000 0.983 136 V HN 0.947 nan 8.190 nan 0.000 0.445 137 G N 3.647 112.462 108.800 0.026 0.000 2.141 137 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.231 137 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.231 137 G C 0.272 175.178 174.900 0.011 0.000 0.984 137 G CA 0.095 45.207 45.100 0.020 0.000 0.660 137 G HN 0.740 nan 8.290 nan 0.000 0.525 138 S N 0.100 115.811 115.700 0.017 0.000 2.593 138 S HA 0.452 4.922 4.470 -0.000 0.000 0.269 138 S C 1.862 176.467 174.600 0.010 0.000 1.334 138 S CA 0.411 58.617 58.200 0.010 0.000 1.015 138 S CB 1.373 64.586 63.200 0.021 0.000 0.912 138 S HN 0.991 nan 8.310 nan 0.000 0.541 139 T N -1.031 113.514 114.554 -0.015 0.000 2.995 139 T HA 0.037 4.387 4.350 -0.000 0.000 0.269 139 T C 1.090 175.826 174.700 0.060 0.000 1.091 139 T CA 0.612 62.692 62.100 -0.032 0.000 1.128 139 T CB -0.876 67.931 68.868 -0.102 0.000 0.891 139 T HN 0.559 nan 8.240 nan 0.000 0.492 140 V N 0.672 120.627 119.914 0.068 0.000 0.691 140 V HA -0.284 3.836 4.120 -0.000 0.000 0.092 140 V C 0.760 176.975 176.094 0.203 0.000 0.770 140 V CA 1.530 63.901 62.300 0.118 0.000 3.097 140 V CB -1.618 30.278 31.823 0.122 0.000 0.182 140 V HN 1.032 nan 8.190 nan 0.000 0.066 141 H N -0.663 118.457 119.070 0.083 0.000 4.011 141 H HA 0.119 4.675 4.556 -0.000 0.000 0.317 141 H C -0.019 175.358 175.328 0.082 0.000 1.460 141 H CA -0.041 56.060 56.048 0.089 0.000 1.210 141 H CB -0.012 29.792 29.762 0.071 0.000 1.532 141 H HN 0.884 nan 8.280 nan 0.000 0.848 142 N N 2.435 120.999 118.700 -0.226 0.000 2.400 142 N HA 0.117 4.857 4.740 -0.000 0.000 0.278 142 N C -0.631 174.860 175.510 -0.031 0.000 1.247 142 N CA 0.199 53.133 53.050 -0.194 0.000 0.970 142 N CB 0.142 38.463 38.487 -0.278 0.000 1.312 142 N HN 0.367 nan 8.380 nan 0.000 0.488 143 V N 2.144 122.057 119.914 -0.002 0.000 3.319 143 V HA 0.145 4.265 4.120 -0.000 0.000 0.303 143 V C 0.740 176.831 176.094 -0.006 0.000 1.094 143 V CA -0.320 61.987 62.300 0.012 0.000 1.106 143 V CB 0.725 32.555 31.823 0.012 0.000 1.099 143 V HN 0.690 nan 8.190 nan 0.000 0.476 144 E N 0.994 121.191 120.200 -0.003 0.000 2.220 144 E HA 0.307 4.657 4.350 -0.000 0.000 0.256 144 E C 0.519 177.096 176.600 -0.039 0.000 0.881 144 E CA -0.625 55.766 56.400 -0.015 0.000 0.766 144 E CB 1.138 30.843 29.700 0.008 0.000 1.187 144 E HN 0.581 nan 8.360 nan 0.000 0.419 145 M N 2.099 121.658 119.600 -0.069 0.000 3.138 145 M HA -0.167 4.313 4.480 -0.000 0.000 0.280 145 M C 0.595 176.828 176.300 -0.112 0.000 1.053 145 M CA 1.993 57.227 55.300 -0.109 0.000 1.065 145 M CB -0.850 31.675 32.600 -0.126 0.000 1.207 145 M HN 0.399 nan 8.290 nan 0.000 0.551 146 K N 0.094 120.437 120.400 -0.096 0.000 2.090 146 K HA 0.255 4.575 4.320 -0.000 0.000 0.249 146 K C -2.217 174.370 176.600 -0.022 0.000 0.995 146 K CA -1.732 54.512 56.287 -0.071 0.000 0.914 146 K CB 0.183 32.639 32.500 -0.073 0.000 1.057 146 K HN 0.151 nan 8.250 nan 0.000 0.462 147 P HA -0.058 nan 4.420 nan 0.000 0.264 147 P C 0.360 177.670 177.300 0.017 0.000 1.236 147 P CA 0.779 63.893 63.100 0.023 0.000 0.811 147 P CB 0.100 31.824 31.700 0.041 0.000 0.840 148 G N 3.680 112.491 108.800 0.018 0.000 2.179 148 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.260 148 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.260 148 G C 1.104 176.014 174.900 0.016 0.000 0.977 148 G CA 0.553 45.665 45.100 0.020 0.000 0.641 148 G HN 0.563 nan 8.290 nan 0.000 0.533 149 K N 0.286 120.687 120.400 0.003 0.000 2.044 149 K HA 0.096 4.416 4.320 -0.000 0.000 0.210 149 K C 2.052 178.655 176.600 0.006 0.000 1.049 149 K CA 2.510 58.792 56.287 -0.008 0.000 0.927 149 K CB -0.418 32.062 32.500 -0.034 0.000 0.713 149 K HN 1.360 nan 8.250 nan 0.000 0.443 150 G N -1.799 107.011 108.800 0.016 0.000 3.288 150 G HA2 0.078 4.038 3.960 -0.000 0.000 0.219 150 G HA3 0.078 4.038 3.960 -0.000 0.000 0.219 150 G C 0.161 175.094 174.900 0.056 0.000 0.944 150 G CA -0.076 45.056 45.100 0.054 0.000 0.854 150 G HN 0.727 nan 8.290 nan 0.000 0.632 151 G N -0.254 108.547 108.800 0.002 0.000 3.277 151 G HA2 0.195 4.155 3.960 -0.000 0.000 0.684 151 G HA3 0.195 4.155 3.960 -0.000 0.000 0.684 151 G C -0.075 174.761 174.900 -0.107 0.000 0.923 151 G CA 0.442 45.532 45.100 -0.015 0.000 0.779 151 G HN 1.083 nan 8.290 nan 0.000 0.508 152 Q N 0.492 120.219 119.800 -0.122 0.000 2.023 152 Q HA 0.361 4.701 4.340 -0.000 0.000 0.211 152 Q C 0.617 176.539 176.000 -0.130 0.000 0.787 152 Q CA -0.188 55.507 55.803 -0.180 0.000 1.035 152 Q CB 1.045 29.679 28.738 -0.173 0.000 1.221 152 Q HN 0.625 nan 8.270 nan 0.000 0.443 153 L N 0.082 121.251 121.223 -0.089 0.000 2.330 153 L HA 0.790 5.130 4.340 -0.000 0.000 0.271 153 L C 0.336 177.178 176.870 -0.048 0.000 1.013 153 L CA -1.221 53.581 54.840 -0.064 0.000 0.816 153 L CB 1.522 43.555 42.059 -0.043 0.000 1.287 153 L HN 0.154 nan 8.230 nan 0.000 0.435 154 A N 1.678 124.475 122.820 -0.038 0.000 2.640 154 A HA -0.240 4.080 4.320 -0.000 0.000 0.300 154 A C 1.383 178.959 177.584 -0.013 0.000 1.499 154 A CA 1.323 53.352 52.037 -0.013 0.000 0.759 154 A CB -1.272 17.753 19.000 0.042 0.000 1.048 154 A HN 0.929 nan 8.150 nan 0.000 0.450 155 R N 0.209 120.689 120.500 -0.033 0.000 2.156 155 R HA 0.126 4.466 4.340 -0.000 0.000 0.207 155 R C 1.665 177.973 176.300 0.013 0.000 1.040 155 R CA 0.942 57.033 56.100 -0.014 0.000 1.013 155 R CB 0.026 30.302 30.300 -0.041 0.000 0.931 155 R HN 0.761 nan 8.270 nan 0.000 0.465 156 S N -0.002 115.694 115.700 -0.006 0.000 2.592 156 S HA 0.289 4.759 4.470 -0.000 0.000 0.256 156 S C 0.221 174.827 174.600 0.011 0.000 1.369 156 S CA -0.317 57.876 58.200 -0.013 0.000 0.984 156 S CB 0.554 63.744 63.200 -0.017 0.000 0.919 156 S HN 0.313 nan 8.310 nan 0.000 0.576 157 A N 0.756 123.566 122.820 -0.017 0.000 2.366 157 A HA 0.542 4.862 4.320 -0.000 0.000 0.249 157 A C 1.571 179.193 177.584 0.064 0.000 1.084 157 A CA 0.136 52.183 52.037 0.016 0.000 0.794 157 A CB -1.062 17.913 19.000 -0.042 0.000 1.034 157 A HN 2.192 nan 8.150 nan 0.000 0.491 158 G N 0.345 109.202 108.800 0.095 0.000 2.205 158 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.269 158 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.269 158 G C 0.749 175.724 174.900 0.125 0.000 0.977 158 G CA 1.861 47.034 45.100 0.121 0.000 0.652 158 G HN 2.063 nan 8.290 nan 0.000 0.539 159 T N -1.489 113.112 114.554 0.078 0.000 2.726 159 T HA 0.624 4.974 4.350 -0.000 0.000 0.294 159 T C -0.134 174.642 174.700 0.127 0.000 1.013 159 T CA 0.700 62.787 62.100 -0.022 0.000 0.996 159 T CB 1.693 70.554 68.868 -0.011 0.000 1.016 159 T HN 1.919 nan 8.240 nan 0.000 0.529 160 Y N -3.278 117.072 120.300 0.083 0.000 2.879 160 Y HA 0.553 5.103 4.550 -0.000 0.000 0.385 160 Y C -2.183 173.754 175.900 0.062 0.000 1.153 160 Y CA -1.840 56.314 58.100 0.090 0.000 1.245 160 Y CB 0.092 38.590 38.460 0.064 0.000 1.472 160 Y HN 0.607 nan 8.280 nan 0.000 0.490 161 V N 1.989 122.125 119.914 0.370 0.000 2.841 161 V HA 0.495 4.615 4.120 -0.000 0.000 0.310 161 V C -1.014 175.216 176.094 0.226 0.000 1.090 161 V CA -0.934 61.510 62.300 0.241 0.000 0.930 161 V CB 1.993 33.889 31.823 0.122 0.000 1.014 161 V HN 0.773 nan 8.190 nan 0.000 0.425 162 Q N 3.592 123.502 119.800 0.184 0.000 2.325 162 Q HA 0.492 4.832 4.340 -0.000 0.000 0.262 162 Q C -0.675 175.374 176.000 0.082 0.000 0.968 162 Q CA -0.748 55.125 55.803 0.118 0.000 0.877 162 Q CB 2.055 30.861 28.738 0.112 0.000 1.253 162 Q HN 0.542 nan 8.270 nan 0.000 0.448 163 I N 4.452 125.061 120.570 0.066 0.000 2.472 163 I HA -0.089 4.081 4.170 -0.000 0.000 0.305 163 I C 1.441 177.587 176.117 0.048 0.000 1.196 163 I CA 0.451 61.785 61.300 0.056 0.000 1.613 163 I CB -0.736 37.295 38.000 0.051 0.000 1.501 163 I HN 0.585 nan 8.210 nan 0.000 0.754 164 V N 4.702 124.645 119.914 0.049 0.000 2.282 164 V HA -0.194 3.926 4.120 -0.000 0.000 0.249 164 V C 1.180 177.297 176.094 0.038 0.000 1.057 164 V CA 2.030 64.356 62.300 0.042 0.000 1.032 164 V CB -0.607 31.241 31.823 0.042 0.000 0.645 164 V HN 0.877 nan 8.190 nan 0.000 0.447 165 A N -0.755 122.090 122.820 0.043 0.000 2.515 165 A HA 0.766 5.086 4.320 -0.000 0.000 0.292 165 A C -0.751 176.865 177.584 0.053 0.000 1.065 165 A CA -0.538 51.524 52.037 0.042 0.000 0.641 165 A CB 1.208 20.231 19.000 0.038 0.000 1.306 165 A HN 0.450 nan 8.150 nan 0.000 0.441 166 R N 0.104 120.635 120.500 0.052 0.000 2.673 166 R HA 0.788 5.128 4.340 -0.000 0.000 0.281 166 R C -2.091 174.244 176.300 0.059 0.000 0.991 166 R CA -0.531 55.608 56.100 0.065 0.000 0.896 166 R CB 1.972 32.307 30.300 0.059 0.000 1.201 166 R HN 0.366 nan 8.270 nan 0.000 0.457 167 D N 2.274 122.719 120.400 0.076 0.000 2.468 167 D HA 0.358 4.998 4.640 -0.000 0.000 0.272 167 D C 0.383 176.709 176.300 0.043 0.000 1.221 167 D CA 0.878 54.913 54.000 0.058 0.000 0.860 167 D CB 1.403 42.241 40.800 0.064 0.000 1.190 167 D HN 0.941 nan 8.370 nan 0.000 0.509 168 G N 1.481 110.293 108.800 0.021 0.000 2.728 168 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.269 168 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.269 168 G C 1.125 176.012 174.900 -0.023 0.000 1.334 168 G CA 0.198 45.290 45.100 -0.013 0.000 0.974 168 G HN 0.643 nan 8.290 nan 0.000 0.550 169 A N -0.484 122.277 122.820 -0.098 0.000 2.147 169 A HA 0.608 4.928 4.320 -0.000 0.000 0.211 169 A C 0.852 178.425 177.584 -0.018 0.000 1.160 169 A CA 0.807 52.767 52.037 -0.130 0.000 0.781 169 A CB -0.003 18.825 19.000 -0.287 0.000 0.842 169 A HN 0.653 nan 8.150 nan 0.000 0.475 170 Y N -1.273 119.052 120.300 0.042 0.000 2.420 170 Y HA 0.525 5.075 4.550 -0.000 0.000 0.334 170 Y C -0.416 175.513 175.900 0.049 0.000 1.094 170 Y CA -1.248 56.887 58.100 0.058 0.000 1.126 170 Y CB 2.092 40.592 38.460 0.067 0.000 1.217 170 Y HN -0.161 nan 8.280 nan 0.000 0.462 171 V N 2.170 122.222 119.914 0.230 0.000 2.407 171 V HA 0.133 4.253 4.120 -0.000 0.000 0.291 171 V C -0.062 176.088 176.094 0.093 0.000 1.018 171 V CA -0.782 61.596 62.300 0.130 0.000 0.842 171 V CB 1.766 33.650 31.823 0.102 0.000 0.996 171 V HN 0.828 nan 8.190 nan 0.000 0.426 172 T N 7.367 121.968 114.554 0.079 0.000 2.737 172 T HA 0.553 4.903 4.350 -0.000 0.000 0.296 172 T C -0.403 174.328 174.700 0.050 0.000 0.922 172 T CA -0.257 61.877 62.100 0.056 0.000 1.079 172 T CB -0.206 68.692 68.868 0.050 0.000 0.892 172 T HN 0.610 nan 8.240 nan 0.000 0.514 173 L N 2.369 123.619 121.223 0.045 0.000 2.286 173 L HA 0.786 5.126 4.340 -0.000 0.000 0.265 173 L C -0.383 176.514 176.870 0.044 0.000 1.012 173 L CA -1.604 53.265 54.840 0.048 0.000 0.818 173 L CB 2.005 44.094 42.059 0.050 0.000 1.337 173 L HN 0.560 nan 8.230 nan 0.000 0.438 174 R N 1.478 122.011 120.500 0.056 0.000 2.337 174 R HA 0.615 4.955 4.340 -0.000 0.000 0.319 174 R C -1.066 175.263 176.300 0.048 0.000 0.954 174 R CA -0.581 55.550 56.100 0.052 0.000 0.840 174 R CB 1.148 31.487 30.300 0.065 0.000 1.164 174 R HN 0.725 nan 8.270 nan 0.000 0.472 175 L N 3.330 124.563 121.223 0.018 0.000 2.464 175 L HA 0.244 4.584 4.340 -0.000 0.000 0.264 175 L C 1.876 178.719 176.870 -0.045 0.000 1.199 175 L CA -0.558 54.275 54.840 -0.012 0.000 0.818 175 L CB 0.528 42.574 42.059 -0.021 0.000 1.102 175 L HN 0.555 nan 8.230 nan 0.000 0.473 176 R N 0.923 121.355 120.500 -0.114 0.000 2.159 176 R HA -0.133 4.207 4.340 -0.000 0.000 0.237 176 R C 2.156 178.390 176.300 -0.110 0.000 1.131 176 R CA 1.621 57.600 56.100 -0.202 0.000 0.982 176 R CB -0.429 29.691 30.300 -0.299 0.000 0.868 176 R HN 0.891 nan 8.270 nan 0.000 0.453 177 S N -1.058 114.600 115.700 -0.069 0.000 2.547 177 S HA -0.016 4.454 4.470 -0.000 0.000 0.235 177 S C 1.197 175.783 174.600 -0.024 0.000 0.980 177 S CA 0.914 59.089 58.200 -0.041 0.000 0.941 177 S CB -0.035 63.147 63.200 -0.031 0.000 0.763 177 S HN 0.483 nan 8.310 nan 0.000 0.532 178 G N 0.457 109.246 108.800 -0.019 0.000 2.165 178 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.226 178 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.226 178 G C -0.348 174.555 174.900 0.005 0.000 1.035 178 G CA 0.178 45.278 45.100 0.000 0.000 0.744 178 G HN 0.756 nan 8.290 nan 0.000 0.501 179 E N -0.649 119.553 120.200 0.002 0.000 2.195 179 E HA 0.678 5.028 4.350 -0.000 0.000 0.271 179 E C 0.014 176.622 176.600 0.013 0.000 0.923 179 E CA -1.333 55.071 56.400 0.006 0.000 0.790 179 E CB 0.612 30.312 29.700 0.001 0.000 1.155 179 E HN 0.028 nan 8.360 nan 0.000 0.402 180 M N 4.263 123.873 119.600 0.016 0.000 2.497 180 M HA 0.226 4.706 4.480 -0.000 0.000 0.336 180 M C -0.282 176.031 176.300 0.021 0.000 1.378 180 M CA 0.030 55.342 55.300 0.020 0.000 1.375 180 M CB -0.177 32.435 32.600 0.020 0.000 1.337 180 M HN 0.301 nan 8.290 nan 0.000 0.461 181 R N 2.096 122.609 120.500 0.022 0.000 2.608 181 R HA 0.614 4.954 4.340 -0.000 0.000 0.255 181 R C -0.464 175.853 176.300 0.029 0.000 1.086 181 R CA -0.422 55.693 56.100 0.025 0.000 1.125 181 R CB 1.257 31.563 30.300 0.011 0.000 1.193 181 R HN 0.485 nan 8.270 nan 0.000 0.553 182 K N 0.182 120.604 120.400 0.037 0.000 2.435 182 K HA 0.520 4.840 4.320 -0.000 0.000 0.251 182 K C -1.370 175.219 176.600 -0.019 0.000 0.954 182 K CA -0.781 55.515 56.287 0.015 0.000 0.820 182 K CB 2.514 35.005 32.500 -0.016 0.000 1.292 182 K HN 0.250 nan 8.250 nan 0.000 0.436 183 V N 0.726 120.610 119.914 -0.051 0.000 3.181 183 V HA 0.156 4.276 4.120 -0.000 0.000 0.308 183 V C 0.100 176.208 176.094 0.023 0.000 1.214 183 V CA -0.425 61.835 62.300 -0.067 0.000 1.053 183 V CB 2.187 34.001 31.823 -0.014 0.000 1.069 183 V HN 0.847 nan 8.190 nan 0.000 0.441 184 E N 1.696 121.963 120.200 0.112 0.000 2.515 184 E HA 0.037 4.387 4.350 -0.000 0.000 0.201 184 E C 1.484 178.267 176.600 0.304 0.000 1.071 184 E CA 0.869 57.509 56.400 0.400 0.000 0.880 184 E CB 0.104 29.963 29.700 0.265 0.000 0.828 184 E HN 1.029 nan 8.360 nan 0.000 0.540 185 A N 1.473 124.414 122.820 0.201 0.000 2.068 185 A HA -0.294 4.026 4.320 -0.000 0.000 0.231 185 A C 1.075 178.716 177.584 0.095 0.000 0.430 185 A CA 1.977 54.097 52.037 0.139 0.000 1.105 185 A CB -1.620 17.469 19.000 0.149 0.000 1.437 185 A HN 0.392 nan 8.150 nan 0.000 0.706 186 D N 0.481 120.939 120.400 0.096 0.000 2.644 186 D HA 0.243 4.883 4.640 -0.000 0.000 0.252 186 D C -0.266 176.068 176.300 0.056 0.000 1.254 186 D CA 1.054 55.093 54.000 0.065 0.000 0.884 186 D CB -0.862 39.973 40.800 0.059 0.000 1.034 186 D HN 0.593 nan 8.370 nan 0.000 0.473 187 C N 1.190 120.524 119.300 0.056 0.000 2.319 187 C HA 0.371 4.831 4.460 -0.000 0.000 0.323 187 C C 0.856 175.872 174.990 0.043 0.000 1.277 187 C CA -1.399 57.644 59.018 0.042 0.000 1.517 187 C CB 0.712 28.472 27.740 0.032 0.000 2.206 187 C HN 0.252 nan 8.230 nan 0.000 0.486 188 R N 1.859 122.384 120.500 0.042 0.000 2.817 188 R HA 0.339 4.679 4.340 -0.000 0.000 0.264 188 R C 0.727 177.057 176.300 0.050 0.000 1.009 188 R CA 0.491 56.620 56.100 0.048 0.000 1.133 188 R CB 0.146 30.475 30.300 0.050 0.000 1.013 188 R HN 0.923 nan 8.270 nan 0.000 0.453 189 A N -0.185 122.671 122.820 0.060 0.000 2.709 189 A HA 0.098 4.418 4.320 -0.000 0.000 0.212 189 A C 0.381 178.022 177.584 0.095 0.000 1.280 189 A CA 0.281 52.358 52.037 0.066 0.000 1.034 189 A CB -0.333 18.707 19.000 0.067 0.000 1.255 189 A HN 1.057 nan 8.150 nan 0.000 0.547 190 T N -1.529 113.083 114.554 0.097 0.000 0.541 190 T HA -0.171 4.179 4.350 -0.000 0.000 0.774 190 T C -0.091 174.695 174.700 0.143 0.000 0.992 190 T CA 1.234 63.410 62.100 0.127 0.000 4.077 190 T CB -1.102 67.872 68.868 0.177 0.000 2.303 190 T HN 1.239 nan 8.240 nan 0.000 0.398 191 L N 0.659 121.970 121.223 0.146 0.000 2.409 191 L HA 0.704 5.044 4.340 -0.000 0.000 0.255 191 L C 0.818 177.681 176.870 -0.011 0.000 1.027 191 L CA -0.020 54.870 54.840 0.085 0.000 0.834 191 L CB 1.931 44.014 42.059 0.041 0.000 1.426 191 L HN 2.014 nan 8.230 nan 0.000 0.411 192 G N 1.018 109.777 108.800 -0.069 0.000 2.712 192 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.686 192 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.686 192 G C -1.017 173.675 174.900 -0.346 0.000 1.321 192 G CA -0.785 44.200 45.100 -0.191 0.000 0.813 192 G HN 0.581 nan 8.290 nan 0.000 0.599 193 E N -0.730 119.330 120.200 -0.233 0.000 2.343 193 E HA 0.422 4.772 4.350 -0.000 0.000 0.269 193 E C 0.843 177.310 176.600 -0.221 0.000 1.047 193 E CA -0.475 55.857 56.400 -0.113 0.000 0.874 193 E CB 2.285 31.990 29.700 0.008 0.000 1.033 193 E HN 0.937 nan 8.360 nan 0.000 0.409 194 V N 2.935 122.864 119.914 0.025 0.000 2.763 194 V HA 0.164 4.284 4.120 -0.000 0.000 0.306 194 V C 0.834 176.972 176.094 0.073 0.000 1.059 194 V CA 0.463 62.874 62.300 0.185 0.000 1.138 194 V CB 0.500 32.516 31.823 0.321 0.000 0.940 194 V HN 0.765 nan 8.190 nan 0.000 0.489 195 G N 4.692 113.524 108.800 0.053 0.000 2.597 195 G HA2 0.112 4.072 3.960 -0.000 0.000 0.283 195 G HA3 0.112 4.072 3.960 -0.000 0.000 0.283 195 G C 0.554 175.481 174.900 0.046 0.000 1.319 195 G CA 0.679 45.799 45.100 0.032 0.000 1.054 195 G HN 1.425 nan 8.290 nan 0.000 0.583 196 N N -1.982 116.745 118.700 0.046 0.000 3.788 196 N HA -0.324 4.416 4.740 -0.000 0.000 0.214 196 N C 1.830 177.390 175.510 0.084 0.000 0.294 196 N CA 4.379 57.470 53.050 0.069 0.000 2.466 196 N CB -1.416 37.110 38.487 0.065 0.000 1.407 196 N HN 2.082 nan 8.380 nan 0.000 0.362 197 A N -1.275 121.605 122.820 0.100 0.000 3.925 197 A HA -0.371 3.949 4.320 -0.000 0.000 0.247 197 A C 1.133 178.783 177.584 0.109 0.000 0.630 197 A CA 2.923 55.023 52.037 0.105 0.000 1.174 197 A CB -2.383 16.669 19.000 0.087 0.000 1.222 197 A HN 0.930 nan 8.150 nan 0.000 0.676 198 E N -0.699 119.563 120.200 0.104 0.000 2.476 198 E HA 0.076 4.426 4.350 -0.000 0.000 0.191 198 E C 1.244 177.906 176.600 0.103 0.000 1.064 198 E CA 0.653 57.104 56.400 0.086 0.000 0.866 198 E CB -0.377 29.364 29.700 0.069 0.000 0.952 198 E HN 0.915 nan 8.360 nan 0.000 0.492 199 H N 2.907 122.005 119.070 0.045 0.000 2.387 199 H HA -0.091 4.465 4.556 -0.000 0.000 0.299 199 H C 1.921 177.276 175.328 0.044 0.000 1.090 199 H CA 1.995 58.072 56.048 0.047 0.000 1.332 199 H CB -0.148 29.639 29.762 0.042 0.000 1.386 199 H HN 0.329 nan 8.280 nan 0.000 0.516 200 M N -0.302 119.264 119.600 -0.056 0.000 2.964 200 M HA 0.058 4.538 4.480 -0.000 0.000 0.195 200 M C -0.136 176.114 176.300 -0.083 0.000 1.214 200 M CA 0.673 55.909 55.300 -0.106 0.000 1.151 200 M CB 0.260 32.862 32.600 0.003 0.000 1.747 200 M HN 0.203 nan 8.290 nan 0.000 0.438 201 L N -0.220 120.943 121.223 -0.099 0.000 2.766 201 L HA 0.370 4.710 4.340 -0.000 0.000 0.241 201 L C 0.783 177.624 176.870 -0.049 0.000 1.080 201 L CA 0.318 55.131 54.840 -0.045 0.000 0.909 201 L CB -0.132 41.923 42.059 -0.007 0.000 1.277 201 L HN 0.462 nan 8.230 nan 0.000 0.510 202 R N -0.076 120.371 120.500 -0.087 0.000 2.494 202 R HA -0.057 4.283 4.340 -0.000 0.000 0.291 202 R C 1.075 177.357 176.300 -0.031 0.000 0.953 202 R CA 0.059 56.131 56.100 -0.046 0.000 1.098 202 R CB 1.031 31.294 30.300 -0.062 0.000 0.911 202 R HN -0.103 nan 8.270 nan 0.000 0.407 203 V N 4.557 124.474 119.914 0.006 0.000 3.431 203 V HA -0.043 4.077 4.120 -0.000 0.000 0.253 203 V C 1.213 177.314 176.094 0.012 0.000 1.184 203 V CA 0.942 63.248 62.300 0.011 0.000 1.104 203 V CB -0.368 31.478 31.823 0.039 0.000 0.799 203 V HN 0.926 nan 8.190 nan 0.000 0.462 204 L N -0.635 120.607 121.223 0.032 0.000 3.412 204 L HA -0.319 4.021 4.340 -0.000 0.000 0.253 204 L C 1.644 178.530 176.870 0.027 0.000 4.367 204 L CA 2.249 57.110 54.840 0.034 0.000 0.793 204 L CB -2.109 39.943 42.059 -0.013 0.000 3.488 204 L HN 0.592 nan 8.230 nan 0.000 0.786 205 G N -0.529 108.272 108.800 0.001 0.000 3.692 205 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.265 205 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.265 205 G C 0.071 174.938 174.900 -0.055 0.000 1.733 205 G CA 0.587 45.693 45.100 0.011 0.000 1.144 205 G HN 0.820 nan 8.290 nan 0.000 0.602 206 K N 1.876 122.239 120.400 -0.062 0.000 2.295 206 K HA 0.701 5.021 4.320 -0.000 0.000 0.270 206 K C 1.539 178.006 176.600 -0.221 0.000 1.011 206 K CA 0.519 56.733 56.287 -0.121 0.000 0.953 206 K CB 1.474 33.910 32.500 -0.107 0.000 0.956 206 K HN 1.142 nan 8.250 nan 0.000 0.477 207 A N 3.763 126.459 122.820 -0.207 0.000 1.892 207 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 207 A C 2.304 179.654 177.584 -0.390 0.000 1.188 207 A CA 2.175 54.072 52.037 -0.233 0.000 0.631 207 A CB -1.688 17.211 19.000 -0.167 0.000 0.822 207 A HN 1.051 nan 8.150 nan 0.000 0.447 208 G N -0.230 108.275 108.800 -0.491 0.000 2.663 208 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.222 208 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.222 208 G C 1.790 175.749 174.900 -1.569 0.000 1.146 208 G CA 2.520 47.105 45.100 -0.857 0.000 0.764 208 G HN 1.086 nan 8.290 nan 0.000 0.608 209 A N 1.303 123.221 122.820 -1.503 0.000 1.863 209 A HA -0.022 4.298 4.320 -0.000 0.000 0.218 209 A C 2.937 180.120 177.584 -0.669 0.000 1.233 209 A CA 3.489 54.855 52.037 -1.118 0.000 0.655 209 A CB -1.343 17.472 19.000 -0.307 0.000 0.839 209 A HN 1.322 nan 8.150 nan 0.000 0.454 210 A N -1.586 121.019 122.820 -0.357 0.000 1.892 210 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 210 A C 2.282 179.783 177.584 -0.137 0.000 1.188 210 A CA 2.037 53.977 52.037 -0.161 0.000 0.631 210 A CB -0.548 18.379 19.000 -0.122 0.000 0.822 210 A HN 0.430 nan 8.150 nan 0.000 0.447 211 R N -0.524 119.839 120.500 -0.228 0.000 2.088 211 R HA -0.194 4.146 4.340 -0.000 0.000 0.232 211 R C 1.926 178.247 176.300 0.034 0.000 1.136 211 R CA 1.940 57.977 56.100 -0.105 0.000 0.926 211 R CB -1.187 29.036 30.300 -0.129 0.000 0.837 211 R HN 0.931 nan 8.270 nan 0.000 0.429 212 W N 0.714 122.028 121.300 0.022 0.000 2.961 212 W HA 0.103 4.763 4.660 -0.000 0.000 0.240 212 W C 1.199 177.750 176.519 0.054 0.000 1.305 212 W CA -0.234 57.122 57.345 0.019 0.000 1.465 212 W CB -0.783 28.673 29.460 -0.006 0.000 1.135 212 W HN 0.014 nan 8.180 nan 0.000 0.688 213 R N 0.885 121.612 120.500 0.379 0.000 2.334 213 R HA 0.285 4.625 4.340 -0.000 0.000 0.216 213 R C 1.355 177.777 176.300 0.203 0.000 0.905 213 R CA 0.699 56.995 56.100 0.327 0.000 1.064 213 R CB -0.333 30.103 30.300 0.226 0.000 1.046 213 R HN 0.199 nan 8.270 nan 0.000 0.508 214 G N 0.494 109.396 108.800 0.170 0.000 2.203 214 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.231 214 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.231 214 G C -0.707 174.252 174.900 0.097 0.000 1.058 214 G CA 0.001 45.178 45.100 0.128 0.000 0.781 214 G HN 0.151 nan 8.290 nan 0.000 0.496 215 V N 1.085 121.046 119.914 0.077 0.000 2.567 215 V HA 0.531 4.651 4.120 -0.000 0.000 0.298 215 V C 0.323 176.443 176.094 0.044 0.000 1.047 215 V CA -1.420 60.919 62.300 0.065 0.000 0.880 215 V CB 1.623 33.475 31.823 0.048 0.000 1.009 215 V HN 0.389 nan 8.190 nan 0.000 0.429 216 R N 4.561 125.103 120.500 0.071 0.000 2.560 216 R HA 0.461 4.801 4.340 -0.000 0.000 0.270 216 R C -2.256 174.059 176.300 0.024 0.000 1.074 216 R CA -1.706 54.428 56.100 0.056 0.000 1.140 216 R CB 0.714 31.067 30.300 0.088 0.000 1.073 216 R HN 0.442 nan 8.270 nan 0.000 0.527 217 P HA 0.076 nan 4.420 nan 0.000 0.273 217 P C -0.585 176.638 177.300 -0.128 0.000 1.250 217 P CA -0.098 62.959 63.100 -0.071 0.000 0.793 217 P CB 0.508 32.176 31.700 -0.053 0.000 1.011 218 T N 0.263 114.673 114.554 -0.240 0.000 2.829 218 T HA 0.341 4.691 4.350 -0.000 0.000 0.280 218 T C -0.243 174.373 174.700 -0.139 0.000 0.999 218 T CA -0.474 61.396 62.100 -0.383 0.000 0.983 218 T CB 1.064 69.539 68.868 -0.655 0.000 0.968 218 T HN 0.081 nan 8.240 nan 0.000 0.446 219 V N 4.474 124.368 119.914 -0.034 0.000 2.383 219 V HA 0.374 4.494 4.120 -0.000 0.000 0.275 219 V C 0.601 176.686 176.094 -0.016 0.000 1.036 219 V CA -0.910 61.382 62.300 -0.013 0.000 0.889 219 V CB 0.848 32.682 31.823 0.018 0.000 0.985 219 V HN 0.732 nan 8.190 nan 0.000 0.459 220 R N 2.804 123.276 120.500 -0.046 0.000 2.679 220 R HA 0.339 4.679 4.340 -0.000 0.000 0.269 220 R C 1.548 177.757 176.300 -0.153 0.000 1.076 220 R CA 0.439 56.501 56.100 -0.064 0.000 1.160 220 R CB 0.329 30.599 30.300 -0.049 0.000 1.054 220 R HN 0.848 nan 8.270 nan 0.000 0.507 221 G N -0.377 108.260 108.800 -0.272 0.000 2.454 221 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.214 221 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.214 221 G C 1.105 175.768 174.900 -0.394 0.000 1.217 221 G CA 0.830 45.516 45.100 -0.690 0.000 0.799 221 G HN 0.582 nan 8.290 nan 0.000 0.538 222 T N 0.837 115.216 114.554 -0.290 0.000 3.570 222 T HA 0.351 4.701 4.350 -0.000 0.000 0.258 222 T C 1.698 176.288 174.700 -0.182 0.000 1.178 222 T CA 1.217 63.129 62.100 -0.313 0.000 1.002 222 T CB -0.436 68.208 68.868 -0.373 0.000 0.993 222 T HN 0.324 nan 8.240 nan 0.000 0.567 223 A N 0.470 123.197 122.820 -0.154 0.000 2.138 223 A HA 0.487 4.807 4.320 -0.000 0.000 0.203 223 A C 0.903 178.437 177.584 -0.085 0.000 1.286 223 A CA -0.238 51.739 52.037 -0.099 0.000 0.929 223 A CB 0.183 19.136 19.000 -0.078 0.000 0.975 223 A HN 0.664 nan 8.150 nan 0.000 0.480 224 M N -0.768 118.774 119.600 -0.097 0.000 2.649 224 M HA 0.517 4.997 4.480 -0.000 0.000 0.294 224 M C -0.662 175.603 176.300 -0.058 0.000 1.206 224 M CA -0.905 54.358 55.300 -0.062 0.000 0.928 224 M CB 0.116 32.692 32.600 -0.041 0.000 1.571 224 M HN -0.034 nan 8.290 nan 0.000 0.501 225 N N 0.837 119.515 118.700 -0.036 0.000 2.467 225 N HA 0.259 4.999 4.740 -0.000 0.000 0.262 225 N C -2.083 173.414 175.510 -0.022 0.000 1.234 225 N CA -1.218 51.813 53.050 -0.032 0.000 0.952 225 N CB 0.331 38.803 38.487 -0.025 0.000 1.158 225 N HN 0.393 nan 8.380 nan 0.000 0.463 226 P HA -0.235 nan 4.420 nan 0.000 0.216 226 P C 1.314 178.606 177.300 -0.014 0.000 1.167 226 P CA 1.501 64.593 63.100 -0.012 0.000 0.914 226 P CB -0.024 31.667 31.700 -0.015 0.000 0.793 227 V N -2.542 117.360 119.914 -0.019 0.000 2.794 227 V HA -0.221 3.899 4.120 -0.000 0.000 0.260 227 V C 1.359 177.430 176.094 -0.038 0.000 1.103 227 V CA 2.380 64.664 62.300 -0.026 0.000 1.125 227 V CB -1.267 30.543 31.823 -0.021 0.000 0.702 227 V HN 0.051 nan 8.190 nan 0.000 0.494 228 D N -1.413 118.970 120.400 -0.029 0.000 2.388 228 D HA 0.181 4.821 4.640 -0.000 0.000 0.208 228 D C 0.423 176.704 176.300 -0.033 0.000 1.035 228 D CA 0.685 54.663 54.000 -0.035 0.000 0.875 228 D CB 0.320 41.111 40.800 -0.015 0.000 0.984 228 D HN 0.685 nan 8.370 nan 0.000 0.508 229 H N -0.996 117.992 119.070 -0.136 0.000 3.123 229 H HA 0.163 4.719 4.556 -0.000 0.000 0.346 229 H C -2.362 172.890 175.328 -0.127 0.000 1.138 229 H CA -1.134 54.807 56.048 -0.177 0.000 1.273 229 H CB 2.215 31.875 29.762 -0.169 0.000 1.926 229 H HN -0.339 nan 8.280 nan 0.000 0.524 230 P HA -0.104 nan 4.420 nan 0.000 0.219 230 P C 0.533 178.010 177.300 0.294 0.000 1.144 230 P CA 1.390 64.577 63.100 0.144 0.000 0.806 230 P CB -0.041 31.671 31.700 0.019 0.000 0.771 231 H N -1.457 117.770 119.070 0.262 0.000 2.592 231 H HA 0.186 4.742 4.556 -0.000 0.000 0.291 231 H C 1.556 176.692 175.328 -0.319 0.000 1.052 231 H CA -0.711 55.161 56.048 -0.293 0.000 1.175 231 H CB -0.068 29.302 29.762 -0.654 0.000 1.378 231 H HN 0.142 nan 8.280 nan 0.000 0.576 232 G N 0.121 108.902 108.800 -0.033 0.000 2.393 232 G HA2 0.306 4.266 3.960 -0.000 0.000 0.268 232 G HA3 0.306 4.266 3.960 -0.000 0.000 0.268 232 G C 0.222 175.056 174.900 -0.109 0.000 1.472 232 G CA 0.193 45.252 45.100 -0.070 0.000 1.059 232 G HN 0.540 nan 8.290 nan 0.000 0.555 233 G N -3.306 105.451 108.800 -0.073 0.000 2.705 233 G HA2 0.478 4.437 3.960 -0.000 0.000 0.686 233 G HA3 0.478 4.437 3.960 -0.000 0.000 0.686 233 G C 0.121 174.978 174.900 -0.072 0.000 1.285 233 G CA 0.117 45.176 45.100 -0.068 0.000 0.800 233 G HN 1.966 nan 8.290 nan 0.000 0.611 234 G N -1.241 107.528 108.800 -0.051 0.000 2.933 234 G HA2 0.771 4.731 3.960 -0.000 0.000 0.203 234 G HA3 0.771 4.731 3.960 -0.000 0.000 0.203 234 G C 0.243 175.123 174.900 -0.033 0.000 1.170 234 G CA 1.182 46.255 45.100 -0.046 0.000 0.880 234 G HN 1.868 nan 8.290 nan 0.000 0.573 235 E N -1.432 118.752 120.200 -0.026 0.000 2.694 235 E HA 0.023 4.373 4.350 -0.000 0.000 0.272 235 E C 0.352 176.942 176.600 -0.018 0.000 1.040 235 E CA 2.107 58.495 56.400 -0.020 0.000 0.809 235 E CB -1.517 28.173 29.700 -0.016 0.000 1.389 235 E HN 2.346 nan 8.360 nan 0.000 0.413 236 G N -0.220 108.567 108.800 -0.021 0.000 2.857 236 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.166 236 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.166 236 G C 0.421 175.311 174.900 -0.017 0.000 1.060 236 G CA 0.090 45.180 45.100 -0.017 0.000 0.976 236 G HN 0.268 nan 8.290 nan 0.000 0.549 237 R N -0.504 119.982 120.500 -0.025 0.000 2.921 237 R HA -0.346 3.994 4.340 -0.000 0.000 0.193 237 R C 1.140 177.423 176.300 -0.028 0.000 0.860 237 R CA 2.156 58.241 56.100 -0.026 0.000 1.474 237 R CB -1.857 28.439 30.300 -0.007 0.000 0.643 237 R HN 1.606 nan 8.270 nan 0.000 0.634 238 N N -1.544 117.159 118.700 0.004 0.000 6.420 238 N HA -0.209 4.531 4.740 -0.000 0.000 0.404 238 N C 0.162 175.716 175.510 0.074 0.000 0.965 238 N CA 1.536 54.601 53.050 0.026 0.000 1.925 238 N CB -0.874 37.611 38.487 -0.003 0.000 0.731 238 N HN 0.475 nan 8.380 nan 0.000 0.511 239 F N -1.485 118.408 119.950 -0.095 0.000 1.779 239 F HA 0.255 4.782 4.527 -0.000 0.000 0.242 239 F C 1.177 176.905 175.800 -0.121 0.000 1.262 239 F CA 1.845 59.761 58.000 -0.139 0.000 1.261 239 F CB -0.615 38.283 39.000 -0.169 0.000 2.036 239 F HN 0.995 nan 8.300 nan 0.000 0.123 240 G N 4.054 113.007 108.800 0.255 0.000 2.416 240 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.301 240 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.301 240 G C 0.026 174.993 174.900 0.111 0.000 0.985 240 G CA 1.263 46.411 45.100 0.080 0.000 0.934 240 G HN 0.543 nan 8.290 nan 0.000 0.513 241 K N -1.705 118.859 120.400 0.273 0.000 2.439 241 K HA 0.515 4.835 4.320 -0.000 0.000 0.260 241 K C -0.733 175.934 176.600 0.112 0.000 1.032 241 K CA -1.127 55.306 56.287 0.243 0.000 0.882 241 K CB 1.318 34.024 32.500 0.342 0.000 1.420 241 K HN 0.256 nan 8.250 nan 0.000 0.455 242 H N 0.907 120.118 119.070 0.235 0.000 2.527 242 H HA 0.192 4.748 4.556 -0.000 0.000 0.321 242 H C -2.317 173.219 175.328 0.347 0.000 1.087 242 H CA -1.462 54.692 56.048 0.176 0.000 1.337 242 H CB 0.745 30.583 29.762 0.126 0.000 1.440 242 H HN 0.094 nan 8.280 nan 0.000 0.490 243 P HA -0.061 nan 4.420 nan 0.000 0.258 243 P C -0.977 176.569 177.300 0.409 0.000 1.214 243 P CA 0.251 63.668 63.100 0.528 0.000 0.872 243 P CB 0.046 31.915 31.700 0.280 0.000 0.890 244 V N 0.948 121.110 119.914 0.413 0.000 3.001 244 V HA 0.745 4.865 4.120 -0.000 0.000 0.314 244 V C 0.236 176.350 176.094 0.033 0.000 1.099 244 V CA -0.971 61.440 62.300 0.184 0.000 0.989 244 V CB 1.691 33.622 31.823 0.181 0.000 1.040 244 V HN 0.448 nan 8.190 nan 0.000 0.434 245 T N -0.035 114.566 114.554 0.078 0.000 2.860 245 T HA 0.348 4.698 4.350 -0.000 0.000 0.299 245 T C -1.579 173.057 174.700 -0.107 0.000 1.045 245 T CA -0.884 61.273 62.100 0.096 0.000 1.071 245 T CB 0.731 69.765 68.868 0.278 0.000 0.985 245 T HN 0.678 nan 8.240 nan 0.000 0.537 246 P HA -0.033 nan 4.420 nan 0.000 0.229 246 P C 0.061 176.688 177.300 -1.122 0.000 1.147 246 P CA 0.988 63.343 63.100 -1.241 0.000 0.766 246 P CB -0.064 30.700 31.700 -1.559 0.000 0.775 247 W N -1.603 119.579 121.300 -0.197 0.000 2.599 247 W HA 0.431 5.091 4.660 -0.000 0.000 0.396 247 W C 0.510 176.986 176.519 -0.072 0.000 0.944 247 W CA -0.163 57.111 57.345 -0.118 0.000 2.042 247 W CB -0.064 29.345 29.460 -0.085 0.000 1.184 247 W HN -0.023 nan 8.180 nan 0.000 0.604 248 G N 2.155 110.990 108.800 0.058 0.000 2.392 248 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.290 248 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.290 248 G C -0.862 174.099 174.900 0.101 0.000 1.032 248 G CA 0.187 45.333 45.100 0.077 0.000 1.269 248 G HN 0.142 nan 8.290 nan 0.000 0.511 249 V N 0.797 120.778 119.914 0.111 0.000 2.610 249 V HA 0.434 4.554 4.120 -0.000 0.000 0.298 249 V C 0.236 176.391 176.094 0.101 0.000 1.067 249 V CA -1.511 60.847 62.300 0.096 0.000 0.894 249 V CB 1.867 33.748 31.823 0.097 0.000 1.015 249 V HN 0.628 nan 8.190 nan 0.000 0.432 250 Q N 2.014 121.864 119.800 0.083 0.000 2.436 250 Q HA -0.019 4.321 4.340 -0.000 0.000 0.292 250 Q C 0.777 176.833 176.000 0.094 0.000 1.229 250 Q CA 0.435 56.295 55.803 0.095 0.000 1.008 250 Q CB -0.525 28.244 28.738 0.052 0.000 1.220 250 Q HN 0.840 nan 8.270 nan 0.000 0.432 251 T N 1.166 115.792 114.554 0.120 0.000 3.284 251 T HA 0.028 4.378 4.350 -0.000 0.000 0.252 251 T C 0.829 175.585 174.700 0.093 0.000 1.144 251 T CA 0.427 62.591 62.100 0.106 0.000 1.021 251 T CB 0.093 69.036 68.868 0.125 0.000 0.984 251 T HN 0.281 nan 8.240 nan 0.000 0.545 252 K N -0.061 120.391 120.400 0.087 0.000 2.491 252 K HA 0.389 4.709 4.320 -0.000 0.000 0.211 252 K C 1.225 177.855 176.600 0.051 0.000 1.210 252 K CA 0.006 56.334 56.287 0.069 0.000 1.003 252 K CB 0.927 33.472 32.500 0.075 0.000 1.009 252 K HN 0.314 nan 8.250 nan 0.000 0.577 253 G N -0.522 108.307 108.800 0.048 0.000 3.356 253 G HA2 0.310 4.270 3.960 -0.000 0.000 0.178 253 G HA3 0.310 4.270 3.960 -0.000 0.000 0.178 253 G C -0.711 174.204 174.900 0.025 0.000 1.130 253 G CA -0.390 44.729 45.100 0.032 0.000 0.800 253 G HN -0.078 nan 8.290 nan 0.000 0.669 254 K N -1.143 119.267 120.400 0.017 0.000 2.235 254 K HA -0.260 4.060 4.320 -0.000 0.000 0.171 254 K C 0.768 177.375 176.600 0.011 0.000 1.512 254 K CA 1.808 58.102 56.287 0.012 0.000 0.674 254 K CB -1.065 31.444 32.500 0.015 0.000 0.602 254 K HN 0.630 nan 8.250 nan 0.000 0.948 255 K N -2.247 118.158 120.400 0.008 0.000 2.116 255 K HA -0.092 4.228 4.320 -0.000 0.000 0.125 255 K C 0.542 177.141 176.600 -0.001 0.000 2.138 255 K CA 1.385 57.675 56.287 0.005 0.000 1.184 255 K CB 0.065 32.566 32.500 0.003 0.000 2.323 255 K HN 0.849 nan 8.250 nan 0.000 0.469 256 T N -0.875 113.677 114.554 -0.004 0.000 11.562 256 T HA -0.339 4.011 4.350 -0.000 0.000 0.412 256 T C 0.261 174.953 174.700 -0.015 0.000 1.498 256 T CA 1.624 63.716 62.100 -0.012 0.000 2.462 256 T CB -1.483 67.374 68.868 -0.018 0.000 2.836 256 T HN 0.290 nan 8.240 nan 0.000 0.936 257 R N 2.694 123.188 120.500 -0.011 0.000 2.770 257 R HA 0.234 4.574 4.340 -0.000 0.000 0.361 257 R C -0.348 175.947 176.300 -0.009 0.000 0.860 257 R CA 1.249 57.342 56.100 -0.011 0.000 1.071 257 R CB -0.832 29.464 30.300 -0.006 0.000 0.907 257 R HN 0.567 nan 8.270 nan 0.000 0.403 258 S N 4.056 119.749 115.700 -0.012 0.000 2.312 258 S HA 0.166 4.635 4.470 -0.000 0.000 0.173 258 S C 0.046 174.641 174.600 -0.009 0.000 1.488 258 S CA -0.795 57.400 58.200 -0.009 0.000 1.239 258 S CB 0.305 63.498 63.200 -0.013 0.000 1.215 258 S HN 0.760 nan 8.310 nan 0.000 0.438 259 N N 3.060 121.759 118.700 -0.002 0.000 2.607 259 N HA 0.156 4.896 4.740 -0.000 0.000 0.207 259 N C 0.915 176.432 175.510 0.011 0.000 1.040 259 N CA 0.791 53.842 53.050 0.003 0.000 0.947 259 N CB -0.016 38.476 38.487 0.007 0.000 1.293 259 N HN 0.687 nan 8.380 nan 0.000 0.446 260 K N -0.317 120.092 120.400 0.015 0.000 3.577 260 K HA -0.215 4.105 4.320 -0.000 0.000 0.300 260 K C 0.861 177.479 176.600 0.029 0.000 1.235 260 K CA 1.408 57.705 56.287 0.016 0.000 1.028 260 K CB -0.598 31.907 32.500 0.008 0.000 1.306 260 K HN 0.199 nan 8.250 nan 0.000 0.432 261 R N 0.205 120.731 120.500 0.043 0.000 2.427 261 R HA 0.043 4.383 4.340 -0.000 0.000 0.262 261 R C 0.827 177.208 176.300 0.135 0.000 0.943 261 R CA 1.201 57.342 56.100 0.069 0.000 1.081 261 R CB 0.440 30.769 30.300 0.048 0.000 1.166 261 R HN 0.413 nan 8.270 nan 0.000 0.534 262 T N -5.221 109.415 114.554 0.136 0.000 3.074 262 T HA 0.071 4.421 4.350 -0.000 0.000 0.258 262 T C 0.824 175.655 174.700 0.219 0.000 0.891 262 T CA -0.095 62.151 62.100 0.244 0.000 0.867 262 T CB 0.117 69.052 68.868 0.111 0.000 1.261 262 T HN -0.079 nan 8.240 nan 0.000 0.537 263 D N 2.644 123.098 120.400 0.089 0.000 2.191 263 D HA -0.172 4.468 4.640 -0.000 0.000 0.195 263 D C 1.847 178.142 176.300 -0.008 0.000 1.003 263 D CA 1.789 55.811 54.000 0.036 0.000 0.867 263 D CB -0.217 40.587 40.800 0.008 0.000 0.926 263 D HN 0.508 nan 8.370 nan 0.000 0.450 264 K N 0.728 121.077 120.400 -0.084 0.000 2.077 264 K HA -0.181 4.139 4.320 -0.000 0.000 0.213 264 K C 0.865 177.224 176.600 -0.403 0.000 1.051 264 K CA 1.220 57.313 56.287 -0.324 0.000 0.929 264 K CB -0.757 31.384 32.500 -0.598 0.000 0.715 264 K HN 0.221 nan 8.250 nan 0.000 0.451 265 F N 0.832 120.730 119.950 -0.087 0.000 2.843 265 F HA 0.384 4.911 4.527 -0.000 0.000 0.290 265 F C -0.041 175.707 175.800 -0.085 0.000 1.221 265 F CA -0.236 57.686 58.000 -0.129 0.000 1.413 265 F CB -0.194 38.702 39.000 -0.173 0.000 1.019 265 F HN -0.116 nan 8.300 nan 0.000 0.512 266 I N -0.192 120.406 120.570 0.048 0.000 2.534 266 I HA 0.223 4.393 4.170 -0.000 0.000 0.288 266 I C 0.113 176.234 176.117 0.006 0.000 1.077 266 I CA -0.493 60.827 61.300 0.034 0.000 1.051 266 I CB 2.376 40.398 38.000 0.035 0.000 1.234 266 I HN -0.118 nan 8.210 nan 0.000 0.425 267 V N 4.981 124.901 119.914 0.010 0.000 2.785 267 V HA 0.286 4.406 4.120 -0.000 0.000 0.226 267 V C 0.814 176.912 176.094 0.007 0.000 1.127 267 V CA 0.217 62.520 62.300 0.005 0.000 1.193 267 V CB 0.019 31.848 31.823 0.010 0.000 0.926 267 V HN 0.574 nan 8.190 nan 0.000 0.507 268 R N 1.414 121.921 120.500 0.011 0.000 2.295 268 R HA 0.358 4.698 4.340 -0.000 0.000 0.324 268 R C -0.300 176.005 176.300 0.010 0.000 0.968 268 R CA -0.435 55.670 56.100 0.010 0.000 0.837 268 R CB 0.970 31.277 30.300 0.012 0.000 1.133 268 R HN 0.354 nan 8.270 nan 0.000 0.450 269 R N 2.089 122.594 120.500 0.008 0.000 2.774 269 R HA 0.054 4.394 4.340 -0.000 0.000 0.269 269 R C 0.442 176.746 176.300 0.006 0.000 1.068 269 R CA -0.245 55.859 56.100 0.007 0.000 1.180 269 R CB 0.465 30.769 30.300 0.005 0.000 1.077 269 R HN 0.481 nan 8.270 nan 0.000 0.513 270 R N 1.491 121.993 120.500 0.004 0.000 2.486 270 R HA -0.024 4.316 4.340 -0.000 0.000 0.303 270 R C -0.857 175.446 176.300 0.005 0.000 0.958 270 R CA 0.704 56.805 56.100 0.003 0.000 1.077 270 R CB 0.343 30.642 30.300 -0.001 0.000 0.921 270 R HN 0.489 nan 8.270 nan 0.000 0.406 271 S N 0.000 115.704 115.700 0.007 0.000 2.498 271 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 271 S CA 0.000 58.205 58.200 0.008 0.000 1.107 271 S CB 0.000 63.206 63.200 0.009 0.000 0.593 271 S HN 0.000 nan 8.310 nan 0.000 0.517