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 3ofz_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 0.000 177.608 177.584 0.039 0.000 1.274 1 A CA 0.000 52.058 52.037 0.035 0.000 0.836 1 A CB 0.000 19.017 19.000 0.028 0.000 0.831 2 V N 0.330 120.266 119.914 0.036 0.000 2.472 2 V HA 0.928 5.048 4.120 -0.000 0.000 0.290 2 V C -0.221 175.891 176.094 0.030 0.000 1.037 2 V CA -0.645 61.678 62.300 0.037 0.000 0.908 2 V CB 1.175 33.020 31.823 0.036 0.000 0.985 2 V HN 1.114 nan 8.190 nan 0.000 0.454 3 V N 3.809 123.741 119.914 0.031 0.000 2.709 3 V HA 0.550 4.669 4.120 -0.000 0.000 0.308 3 V C -0.108 176.000 176.094 0.023 0.000 1.062 3 V CA -0.932 61.382 62.300 0.024 0.000 0.901 3 V CB 1.817 33.653 31.823 0.023 0.000 1.003 3 V HN 1.005 nan 8.190 nan 0.000 0.425 4 K N 1.569 121.977 120.400 0.014 0.000 2.087 4 K HA 0.705 5.025 4.320 -0.000 0.000 0.255 4 K C -0.859 175.744 176.600 0.004 0.000 0.988 4 K CA -0.412 55.880 56.287 0.008 0.000 0.915 4 K CB 1.403 33.902 32.500 -0.002 0.000 1.043 4 K HN 0.688 nan 8.250 nan 0.000 0.457 5 C N 1.225 120.524 119.300 -0.002 0.000 2.399 5 C HA 0.371 4.830 4.460 -0.000 0.000 0.348 5 C C 0.006 174.984 174.990 -0.021 0.000 1.183 5 C CA -1.008 58.008 59.018 -0.003 0.000 2.023 5 C CB 0.681 28.428 27.740 0.010 0.000 2.361 5 C HN 0.685 nan 8.230 nan 0.000 0.521 6 K N 2.438 122.829 120.400 -0.015 0.000 2.174 6 K HA 0.292 4.611 4.320 -0.000 0.000 0.275 6 K C -2.312 174.274 176.600 -0.024 0.000 1.015 6 K CA -0.983 55.290 56.287 -0.022 0.000 0.933 6 K CB 0.807 33.299 32.500 -0.013 0.000 1.025 6 K HN 0.448 nan 8.250 nan 0.000 0.463 7 P HA 0.006 nan 4.420 nan 0.000 0.225 7 P C 0.484 177.776 177.300 -0.013 0.000 1.813 7 P CA -0.097 62.983 63.100 -0.034 0.000 1.013 7 P CB -0.394 31.272 31.700 -0.057 0.000 1.961 8 T N -1.791 112.760 114.554 -0.003 0.000 3.155 8 T HA 0.053 4.403 4.350 -0.000 0.000 0.264 8 T C 0.495 175.200 174.700 0.009 0.000 1.160 8 T CA 0.415 62.517 62.100 0.003 0.000 1.075 8 T CB -0.690 68.182 68.868 0.007 0.000 0.921 8 T HN 0.407 nan 8.240 nan 0.000 0.533 9 S N -0.391 115.315 115.700 0.011 0.000 2.669 9 S HA 0.431 4.901 4.470 -0.000 0.000 0.304 9 S C -3.508 171.107 174.600 0.024 0.000 1.021 9 S CA -1.548 56.663 58.200 0.019 0.000 0.854 9 S CB 0.981 64.197 63.200 0.027 0.000 1.048 9 S HN 0.094 nan 8.310 nan 0.000 0.452 10 P HA 0.377 nan 4.420 nan 0.000 0.268 10 P C 1.192 178.524 177.300 0.053 0.000 1.208 10 P CA 1.460 64.588 63.100 0.047 0.000 0.777 10 P CB 0.048 31.774 31.700 0.045 0.000 0.875 11 G N 1.316 110.162 108.800 0.076 0.000 2.162 11 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.260 11 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.260 11 G C 0.993 175.934 174.900 0.068 0.000 0.976 11 G CA 0.624 45.761 45.100 0.061 0.000 0.655 11 G HN 0.635 nan 8.290 nan 0.000 0.533 12 R N -0.066 120.471 120.500 0.061 0.000 2.444 12 R HA 0.338 4.677 4.340 -0.000 0.000 0.201 12 R C 2.205 178.518 176.300 0.021 0.000 0.861 12 R CA 1.009 57.140 56.100 0.052 0.000 1.034 12 R CB -0.544 29.782 30.300 0.043 0.000 1.347 12 R HN 0.303 nan 8.270 nan 0.000 0.659 13 R N -0.430 120.064 120.500 -0.011 0.000 2.153 13 R HA -0.220 4.120 4.340 -0.000 0.000 0.252 13 R C 0.630 176.789 176.300 -0.235 0.000 1.158 13 R CA 2.403 58.422 56.100 -0.134 0.000 0.975 13 R CB -0.355 29.827 30.300 -0.198 0.000 0.871 13 R HN 0.398 nan 8.270 nan 0.000 0.450 14 H N -1.139 117.936 119.070 0.008 0.000 2.586 14 H HA 0.239 4.795 4.556 -0.000 0.000 0.273 14 H C -0.164 175.170 175.328 0.009 0.000 0.997 14 H CA -0.064 55.986 56.048 0.004 0.000 1.177 14 H CB 0.708 30.468 29.762 -0.004 0.000 1.471 14 H HN -0.083 nan 8.280 nan 0.000 0.538 15 V N 1.796 121.767 119.914 0.094 0.000 2.694 15 V HA -0.025 4.095 4.120 -0.000 0.000 0.306 15 V C 0.220 176.350 176.094 0.061 0.000 1.054 15 V CA 0.173 62.521 62.300 0.079 0.000 1.161 15 V CB 1.040 32.910 31.823 0.078 0.000 0.916 15 V HN 0.018 nan 8.190 nan 0.000 0.490 16 V N 5.883 125.834 119.914 0.062 0.000 2.443 16 V HA 0.380 4.500 4.120 -0.000 0.000 0.293 16 V C 0.193 176.323 176.094 0.060 0.000 1.021 16 V CA -1.005 61.325 62.300 0.051 0.000 0.848 16 V CB 1.627 33.475 31.823 0.042 0.000 0.998 16 V HN 0.780 nan 8.190 nan 0.000 0.424 17 K N 2.270 122.704 120.400 0.058 0.000 2.126 17 K HA 0.545 4.865 4.320 -0.000 0.000 0.257 17 K C -0.464 176.176 176.600 0.067 0.000 1.007 17 K CA -0.368 55.959 56.287 0.067 0.000 0.928 17 K CB 2.418 34.950 32.500 0.054 0.000 1.013 17 K HN 0.413 nan 8.250 nan 0.000 0.473 18 V N 3.070 123.034 119.914 0.083 0.000 2.383 18 V HA 0.144 4.264 4.120 -0.000 0.000 0.264 18 V C -0.924 175.220 176.094 0.084 0.000 1.001 18 V CA -0.697 61.654 62.300 0.086 0.000 0.828 18 V CB 0.988 32.880 31.823 0.115 0.000 1.069 18 V HN 0.449 nan 8.190 nan 0.000 0.451 19 V N 3.309 123.259 119.914 0.060 0.000 2.432 19 V HA 0.592 4.712 4.120 -0.000 0.000 0.275 19 V C -0.043 176.079 176.094 0.046 0.000 1.043 19 V CA -0.298 62.031 62.300 0.047 0.000 0.925 19 V CB 1.404 33.243 31.823 0.027 0.000 0.985 19 V HN 0.848 nan 8.190 nan 0.000 0.466 20 N N 5.848 124.579 118.700 0.051 0.000 2.626 20 N HA 0.440 5.180 4.740 -0.000 0.000 0.249 20 N C -1.558 173.974 175.510 0.037 0.000 1.021 20 N CA -1.798 51.281 53.050 0.048 0.000 0.886 20 N CB 2.180 40.704 38.487 0.062 0.000 1.149 20 N HN 0.539 nan 8.380 nan 0.000 0.517 21 P HA -0.252 nan 4.420 nan 0.000 0.216 21 P C 0.598 177.910 177.300 0.020 0.000 1.154 21 P CA 1.543 64.651 63.100 0.014 0.000 0.865 21 P CB 0.097 31.804 31.700 0.012 0.000 0.789 22 E N -1.027 119.191 120.200 0.029 0.000 2.526 22 E HA -0.009 4.341 4.350 -0.000 0.000 0.198 22 E C 0.528 177.160 176.600 0.053 0.000 1.091 22 E CA -0.050 56.371 56.400 0.035 0.000 0.880 22 E CB -0.352 29.367 29.700 0.032 0.000 0.873 22 E HN 0.121 nan 8.360 nan 0.000 0.527 23 L N 2.397 123.655 121.223 0.059 0.000 2.397 23 L HA 0.172 4.512 4.340 -0.000 0.000 0.271 23 L C 0.539 177.467 176.870 0.097 0.000 1.148 23 L CA -0.140 54.755 54.840 0.091 0.000 0.825 23 L CB 0.490 42.609 42.059 0.100 0.000 1.117 23 L HN 0.323 nan 8.230 nan 0.000 0.456 24 H N 3.473 122.569 119.070 0.043 0.000 2.836 24 H HA 0.094 4.650 4.556 -0.000 0.000 0.368 24 H C -0.453 174.889 175.328 0.023 0.000 1.164 24 H CA 0.513 56.582 56.048 0.034 0.000 1.425 24 H CB 0.599 30.391 29.762 0.050 0.000 1.414 24 H HN 0.398 nan 8.280 nan 0.000 0.614 25 K N 2.655 122.630 120.400 -0.708 0.000 2.244 25 K HA 0.516 4.836 4.320 -0.000 0.000 0.260 25 K C -0.088 176.231 176.600 -0.469 0.000 0.951 25 K CA -0.278 55.750 56.287 -0.431 0.000 0.826 25 K CB 1.946 34.265 32.500 -0.301 0.000 1.108 25 K HN 1.018 nan 8.250 nan 0.000 0.433 26 G N 2.018 110.737 108.800 -0.135 0.000 2.610 26 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.304 26 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.304 26 G C -1.123 173.859 174.900 0.137 0.000 1.309 26 G CA -0.990 44.105 45.100 -0.008 0.000 0.906 26 G HN 0.437 nan 8.290 nan 0.000 0.521 27 K N 2.126 122.604 120.400 0.131 0.000 2.527 27 K HA 0.317 4.637 4.320 -0.000 0.000 0.278 27 K C -0.938 175.776 176.600 0.191 0.000 0.981 27 K CA 0.194 56.562 56.287 0.134 0.000 1.009 27 K CB 0.335 32.894 32.500 0.098 0.000 0.895 27 K HN 0.495 nan 8.250 nan 0.000 0.493 28 P HA -0.043 nan 4.420 nan 0.000 0.296 28 P C -0.474 176.961 177.300 0.226 0.000 1.295 28 P CA -0.317 62.903 63.100 0.200 0.000 0.754 28 P CB 0.308 32.116 31.700 0.180 0.000 1.311 29 F N 0.175 120.189 119.950 0.108 0.000 2.439 29 F HA 0.385 4.911 4.527 -0.001 0.000 0.356 29 F C 1.412 177.242 175.800 0.050 0.000 1.161 29 F CA -0.738 57.277 58.000 0.024 0.000 1.151 29 F CB -0.634 38.310 39.000 -0.092 0.000 1.222 29 F HN 0.466 nan 8.300 nan 0.000 0.558 30 A N 8.330 131.008 122.820 -0.237 0.000 1.901 30 A HA -0.258 4.061 4.320 -0.000 0.000 0.227 30 A C -0.345 177.015 177.584 -0.373 0.000 1.551 30 A CA 2.253 54.135 52.037 -0.259 0.000 0.769 30 A CB -2.397 16.474 19.000 -0.216 0.000 0.845 30 A HN 0.673 nan 8.150 nan 0.000 0.481 31 P HA -0.132 nan 4.420 nan 0.000 0.219 31 P C 0.792 177.943 177.300 -0.247 0.000 1.144 31 P CA 1.136 63.974 63.100 -0.436 0.000 0.806 31 P CB -0.240 31.119 31.700 -0.567 0.000 0.771 32 L N -1.189 119.909 121.223 -0.209 0.000 2.783 32 L HA 0.230 4.570 4.340 -0.000 0.000 0.236 32 L C 0.794 177.706 176.870 0.070 0.000 1.225 32 L CA -0.174 54.698 54.840 0.053 0.000 1.026 32 L CB -0.389 41.840 42.059 0.283 0.000 1.314 32 L HN -0.061 nan 8.230 nan 0.000 0.489 33 L N 0.358 121.589 121.223 0.013 0.000 2.319 33 L HA 0.555 4.895 4.340 -0.000 0.000 0.267 33 L C -0.362 176.544 176.870 0.061 0.000 1.011 33 L CA -0.543 54.317 54.840 0.033 0.000 0.818 33 L CB 2.176 44.250 42.059 0.025 0.000 1.316 33 L HN 0.140 nan 8.230 nan 0.000 0.432 34 E N 0.301 120.570 120.200 0.115 0.000 2.407 34 E HA 0.382 4.732 4.350 -0.000 0.000 0.279 34 E C -1.558 175.119 176.600 0.128 0.000 1.012 34 E CA -1.146 55.323 56.400 0.116 0.000 0.800 34 E CB 1.799 31.581 29.700 0.136 0.000 1.276 34 E HN 0.255 nan 8.360 nan 0.000 0.452 35 K N 0.401 120.851 120.400 0.083 0.000 2.393 35 K HA -0.029 4.290 4.320 -0.000 0.000 0.264 35 K C -0.062 176.580 176.600 0.069 0.000 0.979 35 K CA 0.621 56.948 56.287 0.068 0.000 0.893 35 K CB 0.217 32.742 32.500 0.042 0.000 0.967 35 K HN 0.495 nan 8.250 nan 0.000 0.521 36 N N -1.021 117.709 118.700 0.051 0.000 2.919 36 N HA -0.050 4.690 4.740 -0.000 0.000 0.263 36 N C -1.268 174.250 175.510 0.012 0.000 0.913 36 N CA 0.661 53.725 53.050 0.023 0.000 1.085 36 N CB 0.418 38.935 38.487 0.050 0.000 1.553 36 N HN 0.565 nan 8.380 nan 0.000 0.932 37 S N 1.119 116.836 115.700 0.028 0.000 3.030 37 S HA -0.123 4.347 4.470 -0.000 0.000 0.855 37 S C -0.526 174.085 174.600 0.019 0.000 0.973 37 S CA 0.019 58.232 58.200 0.022 0.000 1.342 37 S CB -0.559 62.649 63.200 0.013 0.000 0.961 37 S HN 0.238 nan 8.310 nan 0.000 0.275 38 K N 2.808 123.224 120.400 0.027 0.000 2.187 38 K HA 0.307 4.627 4.320 -0.000 0.000 0.247 38 K C 1.598 178.209 176.600 0.018 0.000 1.019 38 K CA 0.223 56.527 56.287 0.029 0.000 0.893 38 K CB 0.494 33.018 32.500 0.039 0.000 1.025 38 K HN 0.911 nan 8.250 nan 0.000 0.500 39 S N -1.289 114.422 115.700 0.019 0.000 2.604 39 S HA 0.109 4.578 4.470 -0.000 0.000 0.235 39 S C 1.298 175.907 174.600 0.016 0.000 1.043 39 S CA 0.348 58.555 58.200 0.012 0.000 0.997 39 S CB 0.274 63.478 63.200 0.006 0.000 0.956 39 S HN 0.891 nan 8.310 nan 0.000 0.535 40 G N 1.724 110.538 108.800 0.023 0.000 2.225 40 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.272 40 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.272 40 G C 1.215 176.129 174.900 0.022 0.000 0.996 40 G CA 0.519 45.634 45.100 0.024 0.000 0.710 40 G HN 1.937 nan 8.290 nan 0.000 0.522 41 G N -1.700 107.113 108.800 0.022 0.000 2.221 41 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.265 41 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.265 41 G C 0.283 175.191 174.900 0.013 0.000 1.041 41 G CA 1.179 46.291 45.100 0.021 0.000 0.807 41 G HN 1.000 nan 8.290 nan 0.000 0.502 42 R N -0.512 119.993 120.500 0.009 0.000 2.720 42 R HA 0.525 4.864 4.340 -0.000 0.000 0.272 42 R C 0.708 177.008 176.300 0.001 0.000 0.991 42 R CA -0.637 55.467 56.100 0.006 0.000 1.010 42 R CB 0.834 31.138 30.300 0.007 0.000 1.141 42 R HN 0.343 nan 8.270 nan 0.000 0.494 43 N N 0.113 118.813 118.700 -0.001 0.000 2.364 43 N HA -0.060 4.679 4.740 -0.000 0.000 0.264 43 N C 0.651 176.158 175.510 -0.006 0.000 1.263 43 N CA -0.458 52.589 53.050 -0.006 0.000 0.959 43 N CB 0.549 39.032 38.487 -0.007 0.000 1.204 43 N HN 0.631 nan 8.380 nan 0.000 0.550 44 N N 0.627 119.322 118.700 -0.008 0.000 2.512 44 N HA -0.109 4.631 4.740 -0.000 0.000 0.183 44 N C 0.192 175.699 175.510 -0.005 0.000 1.073 44 N CA 1.079 54.125 53.050 -0.007 0.000 0.911 44 N CB -0.318 38.163 38.487 -0.009 0.000 0.964 44 N HN 0.414 nan 8.380 nan 0.000 0.447 45 N N -0.076 118.621 118.700 -0.005 0.000 2.398 45 N HA 0.094 4.834 4.740 -0.000 0.000 0.188 45 N C 0.937 176.447 175.510 0.000 0.000 1.122 45 N CA 0.864 53.913 53.050 -0.003 0.000 0.866 45 N CB 0.068 38.553 38.487 -0.003 0.000 0.970 45 N HN 0.545 nan 8.380 nan 0.000 0.462 46 G N 0.458 109.258 108.800 0.000 0.000 2.184 46 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.264 46 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.264 46 G C 0.208 175.111 174.900 0.005 0.000 0.975 46 G CA 0.032 45.134 45.100 0.003 0.000 0.642 46 G HN 0.171 nan 8.290 nan 0.000 0.536 47 R N 0.096 120.599 120.500 0.006 0.000 2.490 47 R HA 0.483 4.823 4.340 -0.000 0.000 0.278 47 R C 1.008 177.316 176.300 0.014 0.000 1.069 47 R CA -1.078 55.029 56.100 0.012 0.000 1.080 47 R CB 0.216 30.525 30.300 0.014 0.000 1.030 47 R HN 0.351 nan 8.270 nan 0.000 0.491 48 I N 1.531 122.112 120.570 0.019 0.000 2.581 48 I HA -0.086 4.084 4.170 -0.000 0.000 0.285 48 I C 1.509 177.645 176.117 0.031 0.000 1.129 48 I CA 0.588 61.900 61.300 0.020 0.000 1.397 48 I CB 0.467 38.475 38.000 0.014 0.000 1.399 48 I HN 0.529 nan 8.210 nan 0.000 0.537 49 T N 3.171 117.737 114.554 0.019 0.000 3.042 49 T HA 0.062 4.411 4.350 -0.000 0.000 0.245 49 T C 0.687 175.394 174.700 0.012 0.000 1.029 49 T CA 0.815 62.920 62.100 0.008 0.000 1.120 49 T CB 0.349 69.212 68.868 -0.008 0.000 0.917 49 T HN 0.557 nan 8.240 nan 0.000 0.467 50 T N 2.599 117.167 114.554 0.023 0.000 2.833 50 T HA 0.487 4.837 4.350 -0.000 0.000 0.297 50 T C -0.294 174.432 174.700 0.044 0.000 1.015 50 T CA -0.553 61.573 62.100 0.043 0.000 0.963 50 T CB 1.694 70.586 68.868 0.039 0.000 0.955 50 T HN 0.097 nan 8.240 nan 0.000 0.449 51 R N 1.345 121.863 120.500 0.029 0.000 2.827 51 R HA 0.246 4.585 4.340 -0.000 0.000 0.269 51 R C 0.432 176.695 176.300 -0.062 0.000 1.048 51 R CA 0.522 56.532 56.100 -0.150 0.000 1.173 51 R CB 0.060 30.096 30.300 -0.441 0.000 1.070 51 R HN 0.913 nan 8.270 nan 0.000 0.498 52 H N -1.927 117.167 119.070 0.040 0.000 3.278 52 H HA -0.145 4.410 4.556 -0.000 0.000 0.208 52 H C -0.790 174.554 175.328 0.026 0.000 1.117 52 H CA 0.529 56.594 56.048 0.028 0.000 1.150 52 H CB -1.216 28.564 29.762 0.029 0.000 1.146 52 H HN 0.363 nan 8.280 nan 0.000 0.316 53 I N 0.715 121.350 120.570 0.109 0.000 2.433 53 I HA 0.605 4.775 4.170 -0.000 0.000 0.292 53 I C 0.649 176.802 176.117 0.059 0.000 1.001 53 I CA 0.613 61.963 61.300 0.083 0.000 1.119 53 I CB 1.734 39.776 38.000 0.070 0.000 1.289 53 I HN 0.393 nan 8.210 nan 0.000 0.438 54 G N 3.294 112.131 108.800 0.062 0.000 2.368 54 G HA2 0.449 4.409 3.960 -0.000 0.000 0.302 54 G HA3 0.449 4.409 3.960 -0.000 0.000 0.302 54 G C -0.338 174.599 174.900 0.061 0.000 1.329 54 G CA -0.101 45.031 45.100 0.054 0.000 0.935 54 G HN 1.209 nan 8.290 nan 0.000 0.590 55 G N -1.097 107.737 108.800 0.056 0.000 2.682 55 G HA2 0.441 4.401 3.960 -0.000 0.000 0.256 55 G HA3 0.441 4.401 3.960 -0.000 0.000 0.256 55 G C 1.531 176.486 174.900 0.091 0.000 1.333 55 G CA 1.525 46.664 45.100 0.066 0.000 0.904 55 G HN 3.195 nan 8.290 nan 0.000 0.569 56 G N -2.455 106.418 108.800 0.123 0.000 2.712 56 G HA2 0.339 4.299 3.960 -0.000 0.000 0.686 56 G HA3 0.339 4.299 3.960 -0.000 0.000 0.686 56 G C -0.083 174.923 174.900 0.177 0.000 1.181 56 G CA 0.673 45.881 45.100 0.181 0.000 0.762 56 G HN 2.013 nan 8.290 nan 0.000 0.641 57 H N 1.283 120.432 119.070 0.132 0.000 2.935 57 H HA 0.107 4.663 4.556 -0.001 0.000 0.376 57 H C 1.772 177.141 175.328 0.069 0.000 1.307 57 H CA 1.142 57.237 56.048 0.079 0.000 1.442 57 H CB 1.109 30.902 29.762 0.052 0.000 1.427 57 H HN 0.692 nan 8.280 nan 0.000 0.615 58 K N 0.881 121.492 120.400 0.351 0.000 2.031 58 K HA -0.085 4.234 4.320 -0.000 0.000 0.205 58 K C -0.284 176.438 176.600 0.202 0.000 1.049 58 K CA 1.228 57.632 56.287 0.195 0.000 0.939 58 K CB 0.015 32.580 32.500 0.109 0.000 0.717 58 K HN 0.775 nan 8.250 nan 0.000 0.438 59 Q N -0.611 119.335 119.800 0.243 0.000 3.072 59 Q HA -0.185 4.155 4.340 -0.000 0.000 0.063 59 Q C -1.203 174.879 176.000 0.136 0.000 1.624 59 Q CA 0.564 56.463 55.803 0.160 0.000 0.332 59 Q CB -1.585 27.243 28.738 0.150 0.000 0.594 59 Q HN 0.434 nan 8.270 nan 0.000 0.321 60 A N 3.277 126.170 122.820 0.123 0.000 2.325 60 A HA 0.678 4.997 4.320 -0.000 0.000 0.333 60 A C -1.271 176.404 177.584 0.151 0.000 1.155 60 A CA -0.565 51.547 52.037 0.125 0.000 0.814 60 A CB 0.978 20.033 19.000 0.092 0.000 1.206 60 A HN 0.589 nan 8.150 nan 0.000 0.482 61 Y N 2.901 123.219 120.300 0.029 0.000 2.327 61 Y HA 0.452 5.002 4.550 -0.000 0.000 0.336 61 Y C 0.386 176.293 175.900 0.011 0.000 1.035 61 Y CA -0.735 57.377 58.100 0.019 0.000 1.165 61 Y CB 0.662 39.140 38.460 0.030 0.000 1.181 61 Y HN 0.637 nan 8.280 nan 0.000 0.494 62 R N 6.433 126.587 120.500 -0.578 0.000 2.457 62 R HA 0.196 4.535 4.340 -0.000 0.000 0.284 62 R C 0.706 176.520 176.300 -0.809 0.000 1.024 62 R CA -0.524 55.252 56.100 -0.540 0.000 1.025 62 R CB 0.863 30.774 30.300 -0.647 0.000 1.063 62 R HN 0.801 nan 8.270 nan 0.000 0.493 63 I N 0.695 121.092 120.570 -0.288 0.000 2.141 63 I HA -0.164 4.006 4.170 -0.000 0.000 0.236 63 I C 0.571 176.613 176.117 -0.125 0.000 1.071 63 I CA 0.989 62.206 61.300 -0.137 0.000 1.345 63 I CB -0.284 37.758 38.000 0.071 0.000 1.066 63 I HN 0.337 nan 8.210 nan 0.000 0.406 64 V N 2.783 122.658 119.914 -0.064 0.000 4.700 64 V HA -0.178 3.942 4.120 -0.000 0.000 0.388 64 V C 0.060 175.953 176.094 -0.335 0.000 0.654 64 V CA -0.069 62.085 62.300 -0.244 0.000 1.587 64 V CB -1.790 29.725 31.823 -0.514 0.000 1.932 64 V HN 0.657 nan 8.190 nan 0.000 0.480 65 D N 3.420 123.738 120.400 -0.136 0.000 2.502 65 D HA 0.099 4.739 4.640 -0.000 0.000 0.249 65 D C 0.498 176.700 176.300 -0.163 0.000 1.188 65 D CA 0.594 54.555 54.000 -0.065 0.000 0.890 65 D CB 0.248 41.062 40.800 0.024 0.000 1.140 65 D HN 0.406 nan 8.370 nan 0.000 0.505 66 F N 2.465 122.462 119.950 0.077 0.000 2.559 66 F HA 0.139 4.666 4.527 -0.000 0.000 0.286 66 F C 2.262 178.100 175.800 0.064 0.000 1.108 66 F CA -0.128 57.914 58.000 0.069 0.000 1.436 66 F CB 0.225 39.262 39.000 0.062 0.000 1.130 66 F HN 0.274 nan 8.300 nan 0.000 0.584 67 K N 0.224 120.762 120.400 0.230 0.000 1.985 67 K HA -0.070 4.250 4.320 -0.000 0.000 0.210 67 K C 0.048 176.717 176.600 0.116 0.000 1.047 67 K CA 1.053 57.428 56.287 0.147 0.000 0.932 67 K CB -0.050 32.513 32.500 0.105 0.000 0.716 67 K HN -0.080 nan 8.250 nan 0.000 0.439 68 R N 1.279 121.836 120.500 0.096 0.000 2.747 68 R HA -0.069 4.271 4.340 -0.000 0.000 0.297 68 R C -0.746 175.590 176.300 0.060 0.000 0.995 68 R CA 0.092 56.244 56.100 0.086 0.000 0.637 68 R CB -1.956 28.403 30.300 0.098 0.000 1.577 68 R HN 0.450 nan 8.270 nan 0.000 0.413 69 N N 1.867 120.584 118.700 0.028 0.000 1.785 69 N HA 0.172 4.911 4.740 -0.000 0.000 0.230 69 N C 0.040 175.521 175.510 -0.049 0.000 1.188 69 N CA -0.405 52.641 53.050 -0.006 0.000 0.977 69 N CB -0.023 38.452 38.487 -0.021 0.000 1.309 69 N HN 0.148 nan 8.380 nan 0.000 0.396 70 K N 1.606 121.922 120.400 -0.139 0.000 3.311 70 K HA -0.155 4.164 4.320 -0.000 0.000 0.270 70 K C -1.243 175.295 176.600 -0.102 0.000 0.927 70 K CA 0.654 56.781 56.287 -0.267 0.000 0.706 70 K CB -1.686 30.367 32.500 -0.746 0.000 1.418 70 K HN 0.487 nan 8.250 nan 0.000 0.459 71 D N 0.010 120.382 120.400 -0.046 0.000 2.350 71 D HA 0.360 5.000 4.640 -0.000 0.000 0.249 71 D C 1.521 177.824 176.300 0.005 0.000 1.119 71 D CA 1.232 55.232 54.000 0.000 0.000 0.886 71 D CB 0.812 41.612 40.800 -0.000 0.000 1.195 71 D HN 0.401 nan 8.370 nan 0.000 0.437 72 G N 2.095 110.913 108.800 0.030 0.000 3.329 72 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.220 72 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.220 72 G C 0.399 175.330 174.900 0.052 0.000 1.358 72 G CA -0.030 45.088 45.100 0.029 0.000 0.856 72 G HN 0.557 nan 8.290 nan 0.000 0.551 73 I N 3.226 123.829 120.570 0.054 0.000 2.826 73 I HA 0.251 4.421 4.170 -0.000 0.000 0.295 73 I C -2.106 174.150 176.117 0.232 0.000 1.213 73 I CA -0.655 60.712 61.300 0.111 0.000 1.436 73 I CB -0.309 37.732 38.000 0.068 0.000 1.348 73 I HN 0.123 nan 8.210 nan 0.000 0.570 74 P HA 0.631 nan 4.420 nan 0.000 0.289 74 P C -1.004 176.286 177.300 -0.016 0.000 1.293 74 P CA -0.520 62.633 63.100 0.088 0.000 0.897 74 P CB 2.016 33.728 31.700 0.021 0.000 1.166 75 A N 0.650 123.306 122.820 -0.273 0.000 2.437 75 A HA 0.682 5.002 4.320 -0.000 0.000 0.292 75 A C 0.107 177.523 177.584 -0.279 0.000 1.173 75 A CA -0.370 51.385 52.037 -0.470 0.000 0.785 75 A CB 1.092 19.410 19.000 -1.137 0.000 1.351 75 A HN 0.421 nan 8.150 nan 0.000 0.431 76 V N -1.580 118.185 119.914 -0.248 0.000 3.337 76 V HA 0.430 4.550 4.120 -0.000 0.000 0.307 76 V C 0.471 176.477 176.094 -0.147 0.000 1.505 76 V CA 0.546 62.750 62.300 -0.161 0.000 1.072 76 V CB -0.463 31.290 31.823 -0.118 0.000 0.929 76 V HN 2.477 nan 8.190 nan 0.000 0.455 77 V N -0.164 119.641 119.914 -0.182 0.000 5.702 77 V HA -0.279 3.841 4.120 -0.000 0.000 0.268 77 V C 1.010 177.034 176.094 -0.118 0.000 0.689 77 V CA 1.669 63.882 62.300 -0.144 0.000 0.965 77 V CB -2.330 29.431 31.823 -0.102 0.000 1.107 77 V HN 0.843 nan 8.190 nan 0.000 0.434 78 E N 4.335 124.448 120.200 -0.146 0.000 2.110 78 E HA -0.057 4.293 4.350 -0.000 0.000 0.193 78 E C 1.043 177.591 176.600 -0.086 0.000 0.988 78 E CA 1.606 57.932 56.400 -0.124 0.000 0.804 78 E CB 0.045 29.642 29.700 -0.171 0.000 0.745 78 E HN 1.061 nan 8.360 nan 0.000 0.458 79 R N -0.629 119.820 120.500 -0.084 0.000 2.747 79 R HA 0.510 4.849 4.340 -0.000 0.000 0.272 79 R C -1.465 174.837 176.300 0.005 0.000 1.032 79 R CA -0.821 55.261 56.100 -0.029 0.000 0.896 79 R CB 0.918 31.197 30.300 -0.034 0.000 1.253 79 R HN -0.122 nan 8.270 nan 0.000 0.461 80 L N 1.770 123.023 121.223 0.051 0.000 2.316 80 L HA 0.462 4.802 4.340 -0.000 0.000 0.280 80 L C -0.440 176.497 176.870 0.111 0.000 1.006 80 L CA -0.603 54.277 54.840 0.066 0.000 0.836 80 L CB 1.758 43.849 42.059 0.053 0.000 1.221 80 L HN 0.651 nan 8.230 nan 0.000 0.418 81 E N 1.718 121.985 120.200 0.113 0.000 2.232 81 E HA 0.277 4.627 4.350 -0.000 0.000 0.265 81 E C -1.354 175.314 176.600 0.113 0.000 1.001 81 E CA -0.816 55.672 56.400 0.147 0.000 0.870 81 E CB 2.184 31.971 29.700 0.145 0.000 1.175 81 E HN 0.320 nan 8.360 nan 0.000 0.407 82 Y N 1.327 121.630 120.300 0.005 0.000 2.299 82 Y HA 0.216 4.766 4.550 0.000 0.000 0.326 82 Y C -0.768 175.087 175.900 -0.074 0.000 1.164 82 Y CA -0.374 57.706 58.100 -0.032 0.000 1.234 82 Y CB 1.013 39.460 38.460 -0.021 0.000 1.219 82 Y HN 0.356 nan 8.280 nan 0.000 0.497 83 D N 7.118 127.260 120.400 -0.429 0.000 2.481 83 D HA 0.366 5.006 4.640 -0.000 0.000 0.246 83 D C -2.393 173.659 176.300 -0.413 0.000 1.109 83 D CA -2.612 51.207 54.000 -0.302 0.000 0.845 83 D CB 2.310 42.930 40.800 -0.299 0.000 1.160 83 D HN 0.312 nan 8.370 nan 0.000 0.534 84 P HA 0.053 nan 4.420 nan 0.000 0.233 84 P C -0.039 177.263 177.300 0.003 0.000 1.167 84 P CA 0.474 63.611 63.100 0.061 0.000 0.770 84 P CB 0.286 32.106 31.700 0.200 0.000 0.837 85 N N 0.011 118.705 118.700 -0.009 0.000 2.270 85 N HA 0.056 4.796 4.740 -0.000 0.000 0.198 85 N C 0.364 175.882 175.510 0.014 0.000 1.117 85 N CA -0.026 53.058 53.050 0.057 0.000 0.845 85 N CB -0.070 38.528 38.487 0.185 0.000 0.980 85 N HN 0.280 nan 8.380 nan 0.000 0.486 86 R N -2.140 118.310 120.500 -0.083 0.000 2.690 86 R HA 0.367 4.707 4.340 -0.000 0.000 0.269 86 R C 0.109 176.275 176.300 -0.222 0.000 1.037 86 R CA -0.545 55.494 56.100 -0.101 0.000 0.877 86 R CB 0.435 30.704 30.300 -0.052 0.000 1.255 86 R HN -0.044 nan 8.270 nan 0.000 0.467 87 S N 0.984 116.536 115.700 -0.246 0.000 2.368 87 S HA -0.012 4.458 4.470 -0.000 0.000 0.224 87 S C 1.295 175.675 174.600 -0.367 0.000 1.029 87 S CA 0.463 58.374 58.200 -0.481 0.000 0.988 87 S CB -0.411 62.416 63.200 -0.622 0.000 0.838 87 S HN 0.832 nan 8.310 nan 0.000 0.462 88 A N 2.162 124.846 122.820 -0.228 0.000 2.577 88 A HA 0.232 4.552 4.320 -0.000 0.000 0.233 88 A C 0.465 177.931 177.584 -0.197 0.000 1.076 88 A CA 0.083 52.018 52.037 -0.171 0.000 0.767 88 A CB -0.426 18.512 19.000 -0.103 0.000 1.017 88 A HN 0.698 nan 8.150 nan 0.000 0.511 89 N N -0.948 117.663 118.700 -0.149 0.000 2.538 89 N HA 0.604 5.344 4.740 -0.000 0.000 0.292 89 N C -1.045 174.395 175.510 -0.117 0.000 1.262 89 N CA -0.742 52.224 53.050 -0.139 0.000 0.976 89 N CB 0.551 38.994 38.487 -0.074 0.000 1.161 89 N HN 0.453 nan 8.380 nan 0.000 0.598 90 I N 0.563 121.078 120.570 -0.092 0.000 2.582 90 I HA 0.375 4.545 4.170 -0.000 0.000 0.292 90 I C -0.860 175.278 176.117 0.036 0.000 1.066 90 I CA -0.807 60.445 61.300 -0.079 0.000 1.053 90 I CB 1.452 39.310 38.000 -0.236 0.000 1.241 90 I HN 0.500 nan 8.210 nan 0.000 0.421 91 A N 6.472 129.343 122.820 0.086 0.000 2.277 91 A HA 0.558 4.878 4.320 -0.000 0.000 0.318 91 A C -0.771 176.866 177.584 0.088 0.000 1.339 91 A CA -0.529 51.550 52.037 0.071 0.000 0.875 91 A CB 0.451 19.460 19.000 0.015 0.000 1.158 91 A HN 0.546 nan 8.150 nan 0.000 0.514 92 L N 3.933 125.182 121.223 0.043 0.000 2.462 92 L HA 0.253 4.593 4.340 -0.000 0.000 0.272 92 L C 0.764 177.497 176.870 -0.228 0.000 1.166 92 L CA 0.741 55.452 54.840 -0.216 0.000 0.880 92 L CB 1.088 42.986 42.059 -0.270 0.000 1.142 92 L HN 0.486 nan 8.230 nan 0.000 0.473 93 V N 5.695 125.433 119.914 -0.294 0.000 3.050 93 V HA 0.379 4.498 4.120 -0.000 0.000 0.223 93 V C -0.118 175.795 176.094 -0.302 0.000 1.162 93 V CA 0.275 62.411 62.300 -0.274 0.000 1.247 93 V CB 0.311 31.961 31.823 -0.288 0.000 1.125 93 V HN 0.879 nan 8.190 nan 0.000 0.508 94 L N 0.392 121.438 121.223 -0.296 0.000 2.216 94 L HA -0.147 4.193 4.340 -0.000 0.000 0.621 94 L C -1.378 175.369 176.870 -0.206 0.000 1.001 94 L CA 0.336 55.049 54.840 -0.211 0.000 1.319 94 L CB -1.329 40.606 42.059 -0.208 0.000 2.034 94 L HN 0.390 nan 8.230 nan 0.000 0.989 95 Y N 4.607 124.852 120.300 -0.090 0.000 2.295 95 Y HA 0.345 4.895 4.550 -0.000 0.000 0.331 95 Y C 1.696 177.565 175.900 -0.053 0.000 1.311 95 Y CA -0.170 57.893 58.100 -0.061 0.000 1.430 95 Y CB 0.429 38.860 38.460 -0.048 0.000 1.339 95 Y HN 0.460 nan 8.280 nan 0.000 0.552 96 K N 0.732 121.213 120.400 0.134 0.000 2.283 96 K HA -0.111 4.209 4.320 -0.000 0.000 0.202 96 K C 0.640 177.268 176.600 0.047 0.000 1.048 96 K CA 1.180 57.501 56.287 0.057 0.000 0.948 96 K CB -0.404 32.122 32.500 0.045 0.000 0.742 96 K HN 0.758 nan 8.250 nan 0.000 0.458 97 D N -1.120 119.318 120.400 0.064 0.000 2.328 97 D HA 0.057 4.697 4.640 -0.000 0.000 0.226 97 D C 0.941 177.256 176.300 0.025 0.000 1.066 97 D CA 0.571 54.589 54.000 0.030 0.000 0.861 97 D CB 0.013 40.820 40.800 0.010 0.000 0.912 97 D HN 0.159 nan 8.370 nan 0.000 0.521 98 G N 0.152 108.973 108.800 0.035 0.000 2.131 98 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.223 98 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.223 98 G C -0.249 174.666 174.900 0.026 0.000 0.990 98 G CA -0.079 45.032 45.100 0.019 0.000 0.671 98 G HN 0.470 nan 8.290 nan 0.000 0.521 99 E N 0.772 121.005 120.200 0.055 0.000 2.145 99 E HA 0.446 4.796 4.350 -0.000 0.000 0.270 99 E C 0.312 176.970 176.600 0.097 0.000 0.906 99 E CA -0.928 55.509 56.400 0.061 0.000 0.761 99 E CB 0.623 30.337 29.700 0.024 0.000 1.116 99 E HN 0.220 nan 8.360 nan 0.000 0.408 100 R N 3.344 123.852 120.500 0.014 0.000 2.500 100 R HA 0.527 4.867 4.340 -0.000 0.000 0.275 100 R C 0.183 176.465 176.300 -0.030 0.000 1.051 100 R CA -0.357 55.675 56.100 -0.113 0.000 1.088 100 R CB 1.048 31.078 30.300 -0.449 0.000 1.063 100 R HN 0.572 nan 8.270 nan 0.000 0.511 101 R N 0.720 121.161 120.500 -0.099 0.000 2.764 101 R HA 0.353 4.693 4.340 -0.000 0.000 0.270 101 R C -1.160 175.019 176.300 -0.201 0.000 1.014 101 R CA -0.897 55.169 56.100 -0.056 0.000 0.904 101 R CB 1.514 31.901 30.300 0.143 0.000 1.236 101 R HN 0.375 nan 8.270 nan 0.000 0.466 102 Y N 0.525 120.808 120.300 -0.029 0.000 2.352 102 Y HA 0.510 5.060 4.550 -0.001 0.000 0.326 102 Y C 0.050 175.869 175.900 -0.135 0.000 1.166 102 Y CA -0.426 57.617 58.100 -0.094 0.000 1.182 102 Y CB 1.082 39.469 38.460 -0.121 0.000 1.216 102 Y HN 0.334 nan 8.280 nan 0.000 0.474 103 I N 1.398 122.010 120.570 0.070 0.000 2.969 103 I HA 0.227 4.396 4.170 -0.000 0.000 0.307 103 I C 0.139 176.221 176.117 -0.057 0.000 1.149 103 I CA -0.632 60.648 61.300 -0.033 0.000 1.008 103 I CB 1.715 39.711 38.000 -0.007 0.000 1.232 103 I HN 0.428 nan 8.210 nan 0.000 0.435 104 L N 3.487 124.668 121.223 -0.071 0.000 1.900 104 L HA 0.282 4.622 4.340 -0.000 0.000 0.230 104 L C 0.403 177.262 176.870 -0.019 0.000 1.089 104 L CA 1.960 56.767 54.840 -0.055 0.000 0.807 104 L CB -0.701 41.347 42.059 -0.018 0.000 0.895 104 L HN 0.861 nan 8.230 nan 0.000 0.430 105 A N -1.814 121.029 122.820 0.039 0.000 1.462 105 A HA 0.248 4.568 4.320 -0.000 0.000 0.220 105 A C -2.528 175.126 177.584 0.117 0.000 2.098 105 A CA -0.942 51.130 52.037 0.058 0.000 1.814 105 A CB -1.690 17.314 19.000 0.006 0.000 0.350 105 A HN 0.170 nan 8.150 nan 0.000 0.835 106 P HA 0.023 nan 4.420 nan 0.000 0.267 106 P C 1.002 178.423 177.300 0.202 0.000 1.201 106 P CA 0.163 63.552 63.100 0.482 0.000 0.775 106 P CB 0.755 32.595 31.700 0.233 0.000 0.854 107 K N 1.753 122.271 120.400 0.197 0.000 2.127 107 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 107 K C 2.127 178.770 176.600 0.071 0.000 1.047 107 K CA 2.169 58.523 56.287 0.112 0.000 0.927 107 K CB -0.933 31.634 32.500 0.111 0.000 0.716 107 K HN 0.664 nan 8.250 nan 0.000 0.450 108 G N 1.921 110.757 108.800 0.059 0.000 2.421 108 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.217 108 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.217 108 G C 1.104 176.021 174.900 0.028 0.000 1.143 108 G CA 0.756 45.875 45.100 0.032 0.000 0.784 108 G HN 0.346 nan 8.290 nan 0.000 0.541 109 L N -1.735 119.511 121.223 0.040 0.000 4.253 109 L HA -0.364 3.975 4.340 -0.000 0.000 0.053 109 L C 0.521 177.396 176.870 0.008 0.000 3.323 109 L CA 2.333 57.190 54.840 0.028 0.000 1.553 109 L CB -2.053 40.025 42.059 0.033 0.000 2.920 109 L HN 0.396 nan 8.230 nan 0.000 0.752 110 K N 0.618 121.023 120.400 0.008 0.000 6.595 110 K HA 0.007 4.327 4.320 -0.000 0.000 0.817 110 K C 0.090 176.683 176.600 -0.012 0.000 2.257 110 K CA 0.676 56.963 56.287 0.001 0.000 1.680 110 K CB -0.558 31.941 32.500 -0.001 0.000 2.220 110 K HN 1.122 nan 8.250 nan 0.000 0.275 111 A N 2.763 125.577 122.820 -0.010 0.000 2.520 111 A HA 0.446 4.766 4.320 -0.000 0.000 0.235 111 A C 1.549 179.117 177.584 -0.027 0.000 1.065 111 A CA 1.617 53.640 52.037 -0.023 0.000 0.764 111 A CB 0.131 19.123 19.000 -0.013 0.000 1.002 111 A HN 1.605 nan 8.150 nan 0.000 0.502 112 G N 1.596 110.372 108.800 -0.041 0.000 2.956 112 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.210 112 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.210 112 G C 0.120 174.991 174.900 -0.047 0.000 1.316 112 G CA 0.346 45.422 45.100 -0.040 0.000 0.819 112 G HN 0.949 nan 8.290 nan 0.000 0.544 113 D N 1.831 122.205 120.400 -0.043 0.000 2.667 113 D HA 0.391 5.031 4.640 -0.000 0.000 0.226 113 D C 0.635 176.898 176.300 -0.063 0.000 1.137 113 D CA 0.892 54.865 54.000 -0.045 0.000 0.855 113 D CB 0.455 41.232 40.800 -0.038 0.000 1.194 113 D HN 0.569 nan 8.370 nan 0.000 0.492 114 Q N 0.856 120.622 119.800 -0.057 0.000 2.257 114 Q HA 0.531 4.871 4.340 -0.000 0.000 0.255 114 Q C -1.095 174.862 176.000 -0.071 0.000 0.920 114 Q CA -0.498 55.264 55.803 -0.068 0.000 0.927 114 Q CB 0.951 29.659 28.738 -0.049 0.000 1.229 114 Q HN 0.297 nan 8.270 nan 0.000 0.433 115 I N 2.378 122.888 120.570 -0.100 0.000 2.785 115 I HA 0.496 4.666 4.170 -0.000 0.000 0.302 115 I C -1.052 175.026 176.117 -0.064 0.000 1.069 115 I CA -0.380 60.864 61.300 -0.093 0.000 1.045 115 I CB 2.097 40.013 38.000 -0.141 0.000 1.236 115 I HN 0.680 nan 8.210 nan 0.000 0.429 116 Q N 2.821 122.614 119.800 -0.012 0.000 2.503 116 Q HA 0.585 4.925 4.340 -0.000 0.000 0.268 116 Q C -1.889 174.143 176.000 0.053 0.000 0.982 116 Q CA -0.502 55.327 55.803 0.043 0.000 0.907 116 Q CB 2.095 30.850 28.738 0.029 0.000 1.467 116 Q HN 0.761 nan 8.270 nan 0.000 0.394 117 S N 0.807 116.558 115.700 0.085 0.000 2.542 117 S HA 1.032 5.502 4.470 -0.000 0.000 0.293 117 S C -0.192 174.436 174.600 0.047 0.000 1.089 117 S CA -0.053 58.185 58.200 0.064 0.000 0.961 117 S CB 2.123 65.373 63.200 0.084 0.000 1.062 117 S HN 1.145 nan 8.310 nan 0.000 0.483 118 G N 0.158 108.978 108.800 0.033 0.000 2.321 118 G HA2 0.273 4.232 3.960 -0.000 0.000 0.339 118 G HA3 0.273 4.232 3.960 -0.000 0.000 0.339 118 G C 0.248 175.158 174.900 0.017 0.000 1.518 118 G CA -0.154 44.960 45.100 0.023 0.000 0.994 118 G HN 1.836 nan 8.290 nan 0.000 0.668 119 V N -1.468 118.454 119.914 0.012 0.000 2.439 119 V HA -0.171 3.949 4.120 -0.000 0.000 0.253 119 V C 2.203 178.301 176.094 0.007 0.000 1.074 119 V CA 2.832 65.137 62.300 0.009 0.000 1.076 119 V CB -0.759 31.068 31.823 0.006 0.000 0.664 119 V HN 0.859 nan 8.190 nan 0.000 0.461 120 D N 2.185 122.590 120.400 0.008 0.000 2.162 120 D HA 0.064 4.704 4.640 -0.000 0.000 0.205 120 D C 1.329 177.633 176.300 0.006 0.000 0.964 120 D CA 0.875 54.879 54.000 0.006 0.000 0.847 120 D CB -0.430 40.374 40.800 0.007 0.000 0.988 120 D HN 0.715 nan 8.370 nan 0.000 0.480 121 A N 1.244 124.070 122.820 0.010 0.000 2.622 121 A HA 0.264 4.583 4.320 -0.000 0.000 0.235 121 A C 0.661 178.246 177.584 0.001 0.000 1.013 121 A CA 0.467 52.509 52.037 0.008 0.000 0.765 121 A CB -0.131 18.878 19.000 0.014 0.000 0.921 121 A HN 0.437 nan 8.150 nan 0.000 0.506 122 A N 2.992 125.810 122.820 -0.002 0.000 2.492 122 A HA 0.419 4.739 4.320 -0.000 0.000 0.254 122 A C 0.669 178.246 177.584 -0.012 0.000 1.091 122 A CA -0.104 51.928 52.037 -0.007 0.000 0.768 122 A CB -0.164 18.830 19.000 -0.009 0.000 1.028 122 A HN 1.657 nan 8.150 nan 0.000 0.498 123 I N 3.142 123.704 120.570 -0.013 0.000 2.705 123 I HA 0.173 4.343 4.170 -0.000 0.000 0.291 123 I C 0.021 176.123 176.117 -0.025 0.000 1.146 123 I CA 0.679 61.968 61.300 -0.019 0.000 1.383 123 I CB -0.412 37.578 38.000 -0.016 0.000 1.454 123 I HN 0.666 nan 8.210 nan 0.000 0.581 124 K N 9.349 129.729 120.400 -0.034 0.000 2.542 124 K HA 0.547 4.867 4.320 -0.000 0.000 0.259 124 K C -2.957 173.608 176.600 -0.058 0.000 0.932 124 K CA -1.675 54.589 56.287 -0.039 0.000 0.820 124 K CB 2.450 34.932 32.500 -0.031 0.000 1.345 124 K HN 0.225 nan 8.250 nan 0.000 0.432 125 P HA 0.003 nan 4.420 nan 0.000 0.260 125 P C 0.460 177.702 177.300 -0.097 0.000 1.185 125 P CA 1.396 64.440 63.100 -0.093 0.000 0.763 125 P CB 0.417 32.082 31.700 -0.058 0.000 0.776 126 G N 2.437 111.142 108.800 -0.158 0.000 2.195 126 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.224 126 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.224 126 G C 0.096 174.954 174.900 -0.069 0.000 0.990 126 G CA -0.494 44.542 45.100 -0.106 0.000 0.639 126 G HN 0.554 nan 8.290 nan 0.000 0.514 127 N N 1.093 119.753 118.700 -0.067 0.000 2.473 127 N HA 0.579 5.319 4.740 -0.000 0.000 0.291 127 N C -0.123 175.375 175.510 -0.019 0.000 1.083 127 N CA 0.197 53.229 53.050 -0.030 0.000 0.951 127 N CB 1.372 39.845 38.487 -0.023 0.000 1.164 127 N HN 0.157 nan 8.380 nan 0.000 0.480 128 T N 1.783 116.345 114.554 0.013 0.000 2.907 128 T HA 0.660 5.010 4.350 -0.000 0.000 0.284 128 T C 0.102 174.818 174.700 0.027 0.000 1.004 128 T CA -0.373 61.745 62.100 0.029 0.000 1.063 128 T CB 0.850 69.752 68.868 0.056 0.000 0.992 128 T HN 0.199 nan 8.240 nan 0.000 0.483 129 L N 2.804 124.044 121.223 0.028 0.000 2.506 129 L HA 0.408 4.748 4.340 -0.000 0.000 0.257 129 L C -2.668 174.219 176.870 0.029 0.000 0.964 129 L CA -2.500 52.354 54.840 0.024 0.000 0.836 129 L CB 3.017 45.085 42.059 0.014 0.000 1.384 129 L HN 0.383 nan 8.230 nan 0.000 0.410 130 P HA 0.181 nan 4.420 nan 0.000 0.268 130 P C 0.406 177.720 177.300 0.023 0.000 1.204 130 P CA 0.051 63.166 63.100 0.024 0.000 0.768 130 P CB 0.540 32.249 31.700 0.016 0.000 0.842 131 M N 1.651 121.269 119.600 0.030 0.000 2.549 131 M HA -0.130 4.350 4.480 -0.000 0.000 0.260 131 M C 1.949 178.262 176.300 0.022 0.000 1.076 131 M CA 1.011 56.330 55.300 0.031 0.000 1.090 131 M CB -0.284 32.343 32.600 0.045 0.000 1.418 131 M HN 0.271 nan 8.290 nan 0.000 0.486 132 R N 2.112 122.621 120.500 0.014 0.000 2.096 132 R HA -0.128 4.212 4.340 -0.000 0.000 0.240 132 R C 0.343 176.646 176.300 0.006 0.000 1.139 132 R CA 1.643 57.746 56.100 0.005 0.000 0.952 132 R CB -0.664 29.634 30.300 -0.004 0.000 0.854 132 R HN 0.326 nan 8.270 nan 0.000 0.436 133 N N 0.616 119.320 118.700 0.007 0.000 2.758 133 N HA 0.176 4.916 4.740 -0.000 0.000 0.293 133 N C -0.831 174.682 175.510 0.006 0.000 1.273 133 N CA 0.145 53.198 53.050 0.005 0.000 1.022 133 N CB 0.229 38.718 38.487 0.004 0.000 1.334 133 N HN 0.265 nan 8.380 nan 0.000 0.519 134 I N 0.345 120.920 120.570 0.008 0.000 2.500 134 I HA 0.271 4.440 4.170 -0.000 0.000 0.286 134 I C -2.437 173.685 176.117 0.007 0.000 1.063 134 I CA -2.238 59.066 61.300 0.007 0.000 1.062 134 I CB 2.396 40.404 38.000 0.012 0.000 1.223 134 I HN -0.267 nan 8.210 nan 0.000 0.435 135 P HA -0.060 nan 4.420 nan 0.000 0.255 135 P C -0.057 177.245 177.300 0.004 0.000 1.151 135 P CA 0.099 63.200 63.100 0.001 0.000 0.767 135 P CB 0.072 31.770 31.700 -0.004 0.000 0.736 136 V N 3.607 123.526 119.914 0.008 0.000 2.694 136 V HA 0.188 4.308 4.120 -0.000 0.000 0.306 136 V C 1.752 177.849 176.094 0.005 0.000 1.054 136 V CA 1.926 64.233 62.300 0.011 0.000 1.161 136 V CB -0.105 31.726 31.823 0.014 0.000 0.916 136 V HN 1.036 nan 8.190 nan 0.000 0.490 137 G N 3.350 112.153 108.800 0.006 0.000 2.195 137 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.224 137 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.224 137 G C 0.418 175.308 174.900 -0.016 0.000 0.990 137 G CA 0.127 45.224 45.100 -0.004 0.000 0.639 137 G HN 0.760 nan 8.290 nan 0.000 0.514 138 S N 0.153 115.847 115.700 -0.010 0.000 2.587 138 S HA 0.447 4.917 4.470 -0.000 0.000 0.260 138 S C 1.746 176.334 174.600 -0.019 0.000 1.353 138 S CA 0.947 59.137 58.200 -0.017 0.000 0.995 138 S CB 1.176 64.371 63.200 -0.008 0.000 0.912 138 S HN 1.024 nan 8.310 nan 0.000 0.568 139 T N -2.523 112.014 114.554 -0.030 0.000 2.978 139 T HA 0.304 4.654 4.350 -0.000 0.000 0.248 139 T C 0.274 175.009 174.700 0.059 0.000 1.018 139 T CA 0.083 62.161 62.100 -0.036 0.000 1.026 139 T CB -0.522 68.262 68.868 -0.139 0.000 1.032 139 T HN 0.580 nan 8.240 nan 0.000 0.485 140 V N 2.354 122.299 119.914 0.052 0.000 3.656 140 V HA -0.213 3.907 4.120 -0.000 0.000 0.521 140 V C 0.613 176.851 176.094 0.239 0.000 0.682 140 V CA 0.398 62.756 62.300 0.097 0.000 2.078 140 V CB -1.356 30.522 31.823 0.091 0.000 2.490 140 V HN 0.739 nan 8.190 nan 0.000 0.514 141 H N 2.457 121.580 119.070 0.089 0.000 3.505 141 H HA 0.240 4.796 4.556 -0.000 0.000 0.129 141 H C 1.086 176.472 175.328 0.096 0.000 1.572 141 H CA -0.143 55.964 56.048 0.098 0.000 1.611 141 H CB 0.357 30.171 29.762 0.086 0.000 0.783 141 H HN 0.890 nan 8.280 nan 0.000 0.769 142 N N 1.383 120.252 118.700 0.280 0.000 2.429 142 N HA 0.001 4.741 4.740 -0.000 0.000 0.271 142 N C -1.372 174.233 175.510 0.158 0.000 1.272 142 N CA 0.011 53.172 53.050 0.185 0.000 0.921 142 N CB 0.246 38.880 38.487 0.245 0.000 1.128 142 N HN 0.089 nan 8.380 nan 0.000 0.481 143 V N 2.487 122.468 119.914 0.111 0.000 2.398 143 V HA 0.243 4.362 4.120 -0.000 0.000 0.286 143 V C 0.699 176.834 176.094 0.068 0.000 1.026 143 V CA -0.963 61.393 62.300 0.093 0.000 0.868 143 V CB 0.837 32.711 31.823 0.085 0.000 0.982 143 V HN 0.702 nan 8.190 nan 0.000 0.443 144 E N 3.145 123.387 120.200 0.070 0.000 2.438 144 E HA 0.090 4.440 4.350 -0.000 0.000 0.261 144 E C 0.426 177.052 176.600 0.043 0.000 1.103 144 E CA 0.184 56.616 56.400 0.053 0.000 0.959 144 E CB 0.679 30.414 29.700 0.058 0.000 0.958 144 E HN 0.622 nan 8.360 nan 0.000 0.447 145 M N 0.618 120.232 119.600 0.022 0.000 2.638 145 M HA 0.089 4.569 4.480 -0.000 0.000 0.256 145 M C 0.021 176.332 176.300 0.019 0.000 1.282 145 M CA 0.612 55.919 55.300 0.011 0.000 1.155 145 M CB 0.593 33.175 32.600 -0.030 0.000 1.345 145 M HN 0.213 nan 8.290 nan 0.000 0.523 146 K N 1.750 122.161 120.400 0.019 0.000 2.397 146 K HA 0.399 4.719 4.320 -0.000 0.000 0.253 146 K C -2.587 174.037 176.600 0.040 0.000 0.932 146 K CA -1.895 54.413 56.287 0.035 0.000 0.795 146 K CB 1.831 34.339 32.500 0.014 0.000 1.159 146 K HN -0.133 nan 8.250 nan 0.000 0.424 147 P HA -0.170 nan 4.420 nan 0.000 0.263 147 P C 0.763 178.083 177.300 0.034 0.000 1.175 147 P CA 1.214 64.337 63.100 0.039 0.000 0.761 147 P CB 0.506 32.224 31.700 0.030 0.000 0.794 148 G N 2.613 111.435 108.800 0.037 0.000 2.328 148 G HA2 -0.397 3.562 3.960 -0.000 0.000 0.256 148 G HA3 -0.397 3.562 3.960 -0.000 0.000 0.256 148 G C 1.218 176.142 174.900 0.040 0.000 1.014 148 G CA 0.838 45.960 45.100 0.036 0.000 0.620 148 G HN 0.644 nan 8.290 nan 0.000 0.530 149 K N 0.391 120.811 120.400 0.034 0.000 2.000 149 K HA 0.090 4.410 4.320 -0.000 0.000 0.218 149 K C 2.142 178.767 176.600 0.041 0.000 1.053 149 K CA 3.111 59.414 56.287 0.027 0.000 0.946 149 K CB -0.532 31.975 32.500 0.012 0.000 0.723 149 K HN 1.307 nan 8.250 nan 0.000 0.446 150 G N -2.172 106.659 108.800 0.051 0.000 3.751 150 G HA2 0.180 4.140 3.960 -0.000 0.000 0.216 150 G HA3 0.180 4.140 3.960 -0.000 0.000 0.216 150 G C 0.195 175.154 174.900 0.098 0.000 0.911 150 G CA 0.018 45.170 45.100 0.087 0.000 0.869 150 G HN 0.857 nan 8.290 nan 0.000 0.462 151 G N -0.408 108.417 108.800 0.041 0.000 2.907 151 G HA2 0.288 4.248 3.960 -0.000 0.000 0.686 151 G HA3 0.288 4.248 3.960 -0.000 0.000 0.686 151 G C -0.209 174.654 174.900 -0.061 0.000 1.115 151 G CA 0.506 45.629 45.100 0.039 0.000 0.760 151 G HN 0.820 nan 8.290 nan 0.000 0.620 152 Q N 0.028 119.798 119.800 -0.050 0.000 2.288 152 Q HA 0.218 4.558 4.340 -0.000 0.000 0.213 152 Q C 1.061 177.026 176.000 -0.057 0.000 0.724 152 Q CA -0.209 55.534 55.803 -0.101 0.000 0.902 152 Q CB 0.566 29.250 28.738 -0.091 0.000 1.286 152 Q HN 0.619 nan 8.270 nan 0.000 0.458 153 L N 1.796 123.010 121.223 -0.014 0.000 2.397 153 L HA 0.515 4.855 4.340 -0.000 0.000 0.271 153 L C 0.234 177.116 176.870 0.020 0.000 1.148 153 L CA -0.258 54.584 54.840 0.003 0.000 0.825 153 L CB 0.577 42.650 42.059 0.023 0.000 1.117 153 L HN 0.270 nan 8.230 nan 0.000 0.456 154 A N 3.234 126.057 122.820 0.006 0.000 2.060 154 A HA -0.174 4.146 4.320 -0.000 0.000 0.267 154 A C 0.950 178.536 177.584 0.003 0.000 1.378 154 A CA 0.670 52.710 52.037 0.005 0.000 0.733 154 A CB -0.914 18.116 19.000 0.050 0.000 1.188 154 A HN 0.881 nan 8.150 nan 0.000 0.311 155 R N 0.148 120.639 120.500 -0.016 0.000 2.509 155 R HA 0.218 4.558 4.340 -0.000 0.000 0.297 155 R C 0.636 176.918 176.300 -0.032 0.000 0.951 155 R CA 0.580 56.682 56.100 0.002 0.000 1.103 155 R CB 0.612 30.933 30.300 0.036 0.000 1.283 155 R HN 0.777 nan 8.270 nan 0.000 0.534 156 S N 1.217 116.887 115.700 -0.050 0.000 2.489 156 S HA 0.502 4.972 4.470 -0.000 0.000 0.291 156 S C 0.194 174.752 174.600 -0.070 0.000 1.151 156 S CA -0.446 57.720 58.200 -0.057 0.000 1.082 156 S CB 1.167 64.346 63.200 -0.034 0.000 1.019 156 S HN 0.368 nan 8.310 nan 0.000 0.492 157 A N 3.375 126.140 122.820 -0.092 0.000 2.198 157 A HA 0.271 4.591 4.320 -0.000 0.000 0.322 157 A C 1.574 179.144 177.584 -0.023 0.000 0.870 157 A CA 1.015 53.006 52.037 -0.077 0.000 1.382 157 A CB -1.770 17.156 19.000 -0.124 0.000 0.668 157 A HN 2.373 nan 8.150 nan 0.000 0.299 158 G N 2.012 110.797 108.800 -0.026 0.000 2.159 158 G HA2 -0.157 3.802 3.960 -0.000 0.000 0.256 158 G HA3 -0.157 3.802 3.960 -0.000 0.000 0.256 158 G C 0.624 175.482 174.900 -0.070 0.000 0.977 158 G CA 1.013 46.115 45.100 0.003 0.000 0.652 158 G HN 2.330 nan 8.290 nan 0.000 0.531 159 T N -1.183 113.306 114.554 -0.108 0.000 2.754 159 T HA 0.681 5.031 4.350 -0.000 0.000 0.286 159 T C -0.162 174.476 174.700 -0.103 0.000 0.997 159 T CA 0.519 62.493 62.100 -0.211 0.000 0.982 159 T CB 1.754 70.547 68.868 -0.125 0.000 1.027 159 T HN 1.783 nan 8.240 nan 0.000 0.529 160 Y N -3.260 117.063 120.300 0.039 0.000 2.661 160 Y HA 0.581 5.131 4.550 -0.000 0.000 0.339 160 Y C -2.020 173.915 175.900 0.059 0.000 1.186 160 Y CA -1.973 56.169 58.100 0.070 0.000 1.137 160 Y CB 0.201 38.711 38.460 0.083 0.000 1.354 160 Y HN 0.559 nan 8.280 nan 0.000 0.469 161 V N 3.026 123.147 119.914 0.345 0.000 2.531 161 V HA 0.454 4.574 4.120 -0.000 0.000 0.301 161 V C -0.685 175.515 176.094 0.177 0.000 1.034 161 V CA -0.685 61.755 62.300 0.234 0.000 0.865 161 V CB 1.666 33.575 31.823 0.144 0.000 0.995 161 V HN 0.840 nan 8.190 nan 0.000 0.424 162 Q N 4.220 124.110 119.800 0.151 0.000 2.278 162 Q HA 0.486 4.826 4.340 -0.000 0.000 0.257 162 Q C -0.779 175.260 176.000 0.065 0.000 0.928 162 Q CA -0.687 55.162 55.803 0.077 0.000 0.932 162 Q CB 1.374 30.144 28.738 0.052 0.000 1.221 162 Q HN 0.659 nan 8.270 nan 0.000 0.434 163 I N 5.552 126.151 120.570 0.048 0.000 2.421 163 I HA -0.013 4.157 4.170 -0.000 0.000 0.291 163 I C 0.779 176.918 176.117 0.036 0.000 1.089 163 I CA 0.131 61.459 61.300 0.046 0.000 1.354 163 I CB 0.673 38.697 38.000 0.039 0.000 1.413 163 I HN 0.574 nan 8.210 nan 0.000 0.513 164 V N 4.591 124.530 119.914 0.040 0.000 3.565 164 V HA 0.437 4.556 4.120 -0.000 0.000 0.260 164 V C 0.715 176.827 176.094 0.029 0.000 1.231 164 V CA 0.322 62.641 62.300 0.032 0.000 1.100 164 V CB -0.039 31.805 31.823 0.035 0.000 0.807 164 V HN 0.868 nan 8.190 nan 0.000 0.454 165 A N 1.162 124.003 122.820 0.035 0.000 2.590 165 A HA 0.767 5.087 4.320 -0.000 0.000 0.294 165 A C -0.172 177.438 177.584 0.043 0.000 1.046 165 A CA -0.265 51.791 52.037 0.033 0.000 0.684 165 A CB 1.062 20.079 19.000 0.029 0.000 1.279 165 A HN 0.320 nan 8.150 nan 0.000 0.415 166 R N 1.053 121.576 120.500 0.038 0.000 2.615 166 R HA 0.212 4.552 4.340 -0.000 0.000 0.448 166 R C -0.381 175.943 176.300 0.039 0.000 1.009 166 R CA 0.238 56.366 56.100 0.045 0.000 1.111 166 R CB 0.034 30.356 30.300 0.036 0.000 1.461 166 R HN 0.819 nan 8.270 nan 0.000 0.587 167 D N 0.820 121.242 120.400 0.037 0.000 2.341 167 D HA 0.162 4.802 4.640 -0.000 0.000 0.235 167 D C 0.789 177.117 176.300 0.046 0.000 1.265 167 D CA 1.435 55.454 54.000 0.032 0.000 0.888 167 D CB 0.235 41.052 40.800 0.028 0.000 1.192 167 D HN 0.339 nan 8.370 nan 0.000 0.462 168 G N -0.189 108.633 108.800 0.037 0.000 2.598 168 G HA2 0.027 3.987 3.960 -0.000 0.000 0.269 168 G HA3 0.027 3.987 3.960 -0.000 0.000 0.269 168 G C 0.437 175.338 174.900 0.001 0.000 1.289 168 G CA 1.341 46.466 45.100 0.041 0.000 0.926 168 G HN 1.407 nan 8.290 nan 0.000 0.567 169 A N -0.902 121.881 122.820 -0.062 0.000 2.500 169 A HA 0.655 4.974 4.320 -0.000 0.000 0.267 169 A C 0.018 177.422 177.584 -0.300 0.000 1.290 169 A CA 0.194 52.120 52.037 -0.184 0.000 0.928 169 A CB 0.095 18.940 19.000 -0.257 0.000 1.066 169 A HN 0.724 nan 8.150 nan 0.000 0.516 170 Y N -0.363 119.946 120.300 0.014 0.000 2.331 170 Y HA 0.430 4.980 4.550 -0.000 0.000 0.334 170 Y C 0.221 176.137 175.900 0.027 0.000 0.960 170 Y CA -1.029 57.087 58.100 0.027 0.000 1.130 170 Y CB 1.883 40.351 38.460 0.013 0.000 1.164 170 Y HN 0.020 nan 8.280 nan 0.000 0.458 171 V N 1.405 121.432 119.914 0.188 0.000 2.811 171 V HA 0.180 4.300 4.120 -0.000 0.000 0.302 171 V C 0.434 176.609 176.094 0.136 0.000 1.063 171 V CA -0.545 61.832 62.300 0.129 0.000 1.088 171 V CB 1.076 32.961 31.823 0.103 0.000 0.982 171 V HN 0.820 nan 8.190 nan 0.000 0.485 172 T N 4.366 118.975 114.554 0.093 0.000 2.829 172 T HA 0.612 4.962 4.350 -0.000 0.000 0.282 172 T C -0.923 173.819 174.700 0.070 0.000 0.990 172 T CA -0.553 61.592 62.100 0.074 0.000 1.028 172 T CB 0.830 69.728 68.868 0.050 0.000 0.951 172 T HN 0.365 nan 8.240 nan 0.000 0.460 173 L N 3.900 125.165 121.223 0.071 0.000 2.346 173 L HA 0.598 4.937 4.340 -0.000 0.000 0.274 173 L C 0.194 177.103 176.870 0.066 0.000 1.007 173 L CA -0.778 54.105 54.840 0.072 0.000 0.818 173 L CB 1.796 43.903 42.059 0.080 0.000 1.284 173 L HN 0.825 nan 8.230 nan 0.000 0.424 174 R N 3.338 123.881 120.500 0.072 0.000 2.369 174 R HA 0.438 4.778 4.340 -0.000 0.000 0.310 174 R C -0.774 175.578 176.300 0.088 0.000 1.141 174 R CA -0.671 55.473 56.100 0.073 0.000 1.116 174 R CB 0.116 30.461 30.300 0.075 0.000 1.135 174 R HN 0.363 nan 8.270 nan 0.000 0.529 175 L N 3.175 124.437 121.223 0.066 0.000 2.499 175 L HA 0.031 4.370 4.340 -0.000 0.000 0.281 175 L C 1.821 178.714 176.870 0.038 0.000 1.234 175 L CA 0.513 55.384 54.840 0.052 0.000 0.839 175 L CB 0.323 42.401 42.059 0.031 0.000 1.104 175 L HN 0.645 nan 8.230 nan 0.000 0.500 176 R N 1.195 121.695 120.500 -0.000 0.000 2.127 176 R HA -0.175 4.165 4.340 -0.000 0.000 0.238 176 R C 2.242 178.517 176.300 -0.042 0.000 1.134 176 R CA 1.709 57.766 56.100 -0.071 0.000 0.975 176 R CB -0.264 29.945 30.300 -0.152 0.000 0.865 176 R HN 0.886 nan 8.270 nan 0.000 0.447 177 S N -1.778 113.909 115.700 -0.021 0.000 2.374 177 S HA -0.077 4.393 4.470 -0.000 0.000 0.227 177 S C 1.655 176.255 174.600 -0.000 0.000 1.037 177 S CA 1.441 59.633 58.200 -0.012 0.000 1.024 177 S CB -0.431 62.766 63.200 -0.005 0.000 0.861 177 S HN 0.646 nan 8.310 nan 0.000 0.456 178 G N 0.590 109.398 108.800 0.013 0.000 2.229 178 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.189 178 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.189 178 G C -0.182 174.733 174.900 0.025 0.000 1.000 178 G CA 0.140 45.253 45.100 0.022 0.000 0.663 178 G HN 0.866 nan 8.290 nan 0.000 0.493 179 E N 1.130 121.344 120.200 0.023 0.000 2.313 179 E HA 0.610 4.960 4.350 -0.000 0.000 0.272 179 E C 0.321 176.941 176.600 0.033 0.000 1.038 179 E CA -0.783 55.632 56.400 0.024 0.000 0.863 179 E CB 0.391 30.103 29.700 0.020 0.000 1.060 179 E HN 0.133 nan 8.360 nan 0.000 0.402 180 M N 4.125 123.744 119.600 0.032 0.000 2.149 180 M HA 0.365 4.845 4.480 -0.000 0.000 0.342 180 M C -0.343 175.980 176.300 0.039 0.000 1.068 180 M CA -0.352 54.970 55.300 0.036 0.000 0.991 180 M CB 1.076 33.694 32.600 0.030 0.000 1.596 180 M HN 0.534 nan 8.290 nan 0.000 0.439 181 R N 2.685 123.215 120.500 0.050 0.000 2.500 181 R HA 0.352 4.691 4.340 -0.000 0.000 0.299 181 R C -0.763 175.585 176.300 0.080 0.000 1.038 181 R CA -0.508 55.631 56.100 0.065 0.000 0.903 181 R CB 1.932 32.272 30.300 0.068 0.000 1.177 181 R HN 0.726 nan 8.270 nan 0.000 0.455 182 K N 1.688 122.124 120.400 0.059 0.000 2.455 182 K HA 0.198 4.518 4.320 -0.000 0.000 0.269 182 K C -0.554 176.142 176.600 0.159 0.000 0.972 182 K CA 0.254 56.572 56.287 0.051 0.000 0.938 182 K CB 0.772 33.185 32.500 -0.146 0.000 0.931 182 K HN 0.258 nan 8.250 nan 0.000 0.507 183 V N 1.045 121.116 119.914 0.261 0.000 3.108 183 V HA -0.022 4.098 4.120 -0.000 0.000 0.287 183 V C 0.403 176.834 176.094 0.562 0.000 1.436 183 V CA -0.788 61.729 62.300 0.363 0.000 1.001 183 V CB 1.825 33.771 31.823 0.206 0.000 1.141 183 V HN 0.863 nan 8.190 nan 0.000 0.443 184 E N 1.847 122.366 120.200 0.532 0.000 2.444 184 E HA -0.218 4.132 4.350 -0.000 0.000 0.204 184 E C 1.655 178.258 176.600 0.005 0.000 1.049 184 E CA 1.206 57.759 56.400 0.256 0.000 0.872 184 E CB 0.001 29.805 29.700 0.174 0.000 0.791 184 E HN 1.105 nan 8.360 nan 0.000 0.548 185 A N 0.941 123.817 122.820 0.092 0.000 3.275 185 A HA -0.301 4.019 4.320 -0.000 0.000 0.241 185 A C 1.281 178.872 177.584 0.012 0.000 0.607 185 A CA 1.831 53.890 52.037 0.036 0.000 1.181 185 A CB -1.733 17.256 19.000 -0.018 0.000 1.304 185 A HN 0.360 nan 8.150 nan 0.000 0.682 186 D N -0.085 120.309 120.400 -0.010 0.000 2.363 186 D HA 0.135 4.775 4.640 -0.000 0.000 0.226 186 D C 0.447 176.760 176.300 0.023 0.000 1.020 186 D CA 0.882 54.880 54.000 -0.003 0.000 0.892 186 D CB -0.583 40.206 40.800 -0.019 0.000 0.900 186 D HN 0.636 nan 8.370 nan 0.000 0.531 187 C N 2.780 122.106 119.300 0.042 0.000 2.629 187 C HA 0.164 4.624 4.460 -0.000 0.000 0.410 187 C C 1.111 176.133 174.990 0.054 0.000 1.339 187 C CA -0.930 58.121 59.018 0.055 0.000 1.810 187 C CB -0.061 27.724 27.740 0.075 0.000 2.549 187 C HN 0.134 nan 8.230 nan 0.000 0.589 188 R N 2.091 122.624 120.500 0.054 0.000 2.679 188 R HA 0.517 4.857 4.340 -0.000 0.000 0.268 188 R C 0.050 176.392 176.300 0.070 0.000 1.044 188 R CA 0.314 56.449 56.100 0.058 0.000 1.105 188 R CB 0.310 30.647 30.300 0.062 0.000 0.989 188 R HN 0.893 nan 8.270 nan 0.000 0.447 189 A N 1.286 124.146 122.820 0.067 0.000 2.549 189 A HA 0.482 4.802 4.320 -0.000 0.000 0.297 189 A C -0.740 176.882 177.584 0.064 0.000 1.061 189 A CA -0.547 51.537 52.037 0.078 0.000 0.690 189 A CB 1.960 21.001 19.000 0.069 0.000 1.287 189 A HN 0.512 nan 8.150 nan 0.000 0.402 190 T N 2.671 117.275 114.554 0.083 0.000 2.867 190 T HA 0.498 4.848 4.350 -0.000 0.000 0.282 190 T C -0.066 174.561 174.700 -0.121 0.000 1.000 190 T CA -0.368 61.737 62.100 0.009 0.000 1.042 190 T CB 0.462 69.372 68.868 0.069 0.000 0.973 190 T HN 0.445 nan 8.240 nan 0.000 0.465 191 L N 3.093 124.203 121.223 -0.188 0.000 2.397 191 L HA 0.578 4.917 4.340 -0.000 0.000 0.271 191 L C 1.166 177.803 176.870 -0.388 0.000 1.148 191 L CA 0.701 55.423 54.840 -0.197 0.000 0.825 191 L CB 0.185 42.173 42.059 -0.119 0.000 1.117 191 L HN 1.026 nan 8.230 nan 0.000 0.456 192 G N 3.711 112.376 108.800 -0.225 0.000 2.603 192 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.686 192 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.686 192 G C -0.859 174.125 174.900 0.141 0.000 1.286 192 G CA -0.811 44.206 45.100 -0.139 0.000 0.871 192 G HN 0.619 nan 8.290 nan 0.000 0.568 193 E N -0.747 119.633 120.200 0.299 0.000 2.231 193 E HA 0.541 4.891 4.350 -0.000 0.000 0.277 193 E C 0.693 177.540 176.600 0.412 0.000 0.999 193 E CA -0.769 55.886 56.400 0.426 0.000 0.827 193 E CB 2.613 32.520 29.700 0.346 0.000 1.101 193 E HN 0.894 nan 8.360 nan 0.000 0.393 194 V N 2.662 122.544 119.914 -0.054 0.000 3.061 194 V HA 0.091 4.211 4.120 -0.000 0.000 0.306 194 V C 0.807 176.856 176.094 -0.075 0.000 1.118 194 V CA 0.885 62.916 62.300 -0.448 0.000 1.231 194 V CB 0.681 32.283 31.823 -0.367 0.000 0.956 194 V HN 0.809 nan 8.190 nan 0.000 0.499 195 G N 3.461 112.218 108.800 -0.072 0.000 2.588 195 G HA2 0.310 4.269 3.960 -0.000 0.000 0.278 195 G HA3 0.310 4.269 3.960 -0.000 0.000 0.278 195 G C 0.526 175.421 174.900 -0.008 0.000 1.307 195 G CA 0.567 45.669 45.100 0.004 0.000 1.016 195 G HN 1.453 nan 8.290 nan 0.000 0.503 196 N N -1.784 116.923 118.700 0.011 0.000 3.417 196 N HA -0.351 4.389 4.740 -0.000 0.000 0.217 196 N C 1.609 177.145 175.510 0.044 0.000 0.446 196 N CA 3.291 56.350 53.050 0.015 0.000 2.117 196 N CB -1.392 37.077 38.487 -0.029 0.000 1.542 196 N HN 2.155 nan 8.380 nan 0.000 0.357 197 A N -0.434 122.418 122.820 0.053 0.000 4.109 197 A HA -0.311 4.009 4.320 -0.000 0.000 0.250 197 A C 1.363 178.999 177.584 0.087 0.000 0.772 197 A CA 2.419 54.499 52.037 0.071 0.000 1.320 197 A CB -2.351 16.690 19.000 0.069 0.000 1.076 197 A HN 0.797 nan 8.150 nan 0.000 0.723 198 E N -1.498 118.754 120.200 0.086 0.000 2.268 198 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 198 E C 1.535 178.204 176.600 0.115 0.000 0.995 198 E CA 0.826 57.276 56.400 0.083 0.000 0.836 198 E CB -0.235 29.509 29.700 0.074 0.000 0.763 198 E HN 0.854 nan 8.360 nan 0.000 0.491 199 H N 1.279 120.358 119.070 0.015 0.000 2.278 199 H HA -0.261 4.295 4.556 -0.000 0.000 0.287 199 H C 1.958 177.294 175.328 0.013 0.000 1.107 199 H CA 2.249 58.304 56.048 0.013 0.000 1.192 199 H CB -0.411 29.349 29.762 -0.002 0.000 1.346 199 H HN 0.135 nan 8.280 nan 0.000 0.478 200 M N -0.923 118.670 119.600 -0.010 0.000 2.327 200 M HA -0.179 4.301 4.480 -0.000 0.000 0.258 200 M C 0.766 177.021 176.300 -0.076 0.000 1.079 200 M CA 1.390 56.637 55.300 -0.088 0.000 1.056 200 M CB 0.047 32.635 32.600 -0.019 0.000 1.387 200 M HN 0.251 nan 8.290 nan 0.000 0.423 201 L N -0.097 121.107 121.223 -0.031 0.000 2.607 201 L HA 0.148 4.487 4.340 -0.000 0.000 0.228 201 L C 0.842 177.707 176.870 -0.008 0.000 1.123 201 L CA 0.363 55.197 54.840 -0.010 0.000 0.890 201 L CB -0.379 41.690 42.059 0.017 0.000 1.103 201 L HN 0.281 nan 8.230 nan 0.000 0.468 202 R N -1.749 118.736 120.500 -0.026 0.000 2.615 202 R HA 0.309 4.649 4.340 -0.000 0.000 0.270 202 R C 0.672 176.966 176.300 -0.011 0.000 1.081 202 R CA -0.005 56.096 56.100 0.002 0.000 1.154 202 R CB 0.383 30.698 30.300 0.024 0.000 1.063 202 R HN -0.152 nan 8.270 nan 0.000 0.519 203 V N 0.709 120.634 119.914 0.018 0.000 3.359 203 V HA 0.145 4.264 4.120 -0.000 0.000 0.245 203 V C 0.735 176.839 176.094 0.016 0.000 1.247 203 V CA 0.619 62.929 62.300 0.016 0.000 1.145 203 V CB -0.520 31.328 31.823 0.041 0.000 0.906 203 V HN 0.777 nan 8.190 nan 0.000 0.464 204 L N 0.147 121.392 121.223 0.037 0.000 4.251 204 L HA -0.245 4.094 4.340 -0.000 0.000 0.053 204 L C 1.688 178.574 176.870 0.026 0.000 3.994 204 L CA 2.762 57.618 54.840 0.027 0.000 0.953 204 L CB -2.256 39.792 42.059 -0.019 0.000 3.356 204 L HN 0.796 nan 8.230 nan 0.000 0.954 205 G N -0.680 108.121 108.800 0.002 0.000 2.213 205 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.236 205 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.236 205 G C 0.166 175.066 174.900 0.001 0.000 0.991 205 G CA 1.185 46.302 45.100 0.029 0.000 0.629 205 G HN 0.925 nan 8.290 nan 0.000 0.517 206 K N -1.071 119.300 120.400 -0.049 0.000 2.509 206 K HA 0.874 5.194 4.320 -0.000 0.000 0.266 206 K C 1.143 177.648 176.600 -0.158 0.000 0.987 206 K CA -0.039 56.198 56.287 -0.083 0.000 0.868 206 K CB 1.303 33.763 32.500 -0.066 0.000 1.421 206 K HN 0.654 nan 8.250 nan 0.000 0.444 207 A N 1.391 124.118 122.820 -0.156 0.000 1.855 207 A HA 0.003 4.323 4.320 -0.000 0.000 0.215 207 A C 2.115 179.514 177.584 -0.307 0.000 1.191 207 A CA 1.989 53.917 52.037 -0.181 0.000 0.613 207 A CB -1.647 17.279 19.000 -0.123 0.000 0.829 207 A HN 0.963 nan 8.150 nan 0.000 0.442 208 G N -0.095 108.488 108.800 -0.361 0.000 2.596 208 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.223 208 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.223 208 G C 1.715 175.861 174.900 -1.255 0.000 1.120 208 G CA 2.116 46.858 45.100 -0.595 0.000 0.752 208 G HN 0.907 nan 8.290 nan 0.000 0.596 209 A N 1.447 123.547 122.820 -1.200 0.000 1.848 209 A HA 0.054 4.373 4.320 -0.000 0.000 0.217 209 A C 2.926 180.022 177.584 -0.813 0.000 1.220 209 A CA 3.273 54.598 52.037 -1.186 0.000 0.645 209 A CB -1.332 17.432 19.000 -0.393 0.000 0.842 209 A HN 1.216 nan 8.150 nan 0.000 0.451 210 A N -1.515 121.070 122.820 -0.391 0.000 1.986 210 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 210 A C 2.195 179.674 177.584 -0.175 0.000 1.171 210 A CA 2.022 53.941 52.037 -0.197 0.000 0.640 210 A CB -0.524 18.397 19.000 -0.131 0.000 0.811 210 A HN 0.422 nan 8.150 nan 0.000 0.451 211 R N -0.633 119.707 120.500 -0.267 0.000 2.073 211 R HA -0.164 4.176 4.340 -0.000 0.000 0.234 211 R C 1.340 177.650 176.300 0.018 0.000 1.134 211 R CA 1.331 57.358 56.100 -0.122 0.000 0.952 211 R CB -1.168 29.050 30.300 -0.136 0.000 0.850 211 R HN 0.929 nan 8.270 nan 0.000 0.433 212 W N 0.416 121.751 121.300 0.058 0.000 2.423 212 W HA 0.349 5.009 4.660 0.000 0.000 0.447 212 W C 0.245 176.820 176.519 0.094 0.000 0.711 212 W CA -0.847 56.546 57.345 0.080 0.000 2.283 212 W CB -0.555 28.959 29.460 0.090 0.000 0.914 212 W HN -0.066 nan 8.180 nan 0.000 0.641 213 R N 0.023 120.676 120.500 0.255 0.000 2.468 213 R HA 0.246 4.586 4.340 -0.000 0.000 0.352 213 R C 1.514 177.896 176.300 0.137 0.000 0.858 213 R CA 0.465 56.691 56.100 0.209 0.000 1.108 213 R CB 0.405 30.799 30.300 0.157 0.000 1.741 213 R HN 0.300 nan 8.270 nan 0.000 0.504 214 G N 0.674 109.549 108.800 0.125 0.000 2.148 214 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.254 214 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.254 214 G C -0.096 174.848 174.900 0.074 0.000 0.981 214 G CA 0.358 45.516 45.100 0.097 0.000 0.670 214 G HN 0.146 nan 8.290 nan 0.000 0.528 215 V N 1.436 121.382 119.914 0.054 0.000 2.339 215 V HA 0.498 4.618 4.120 -0.000 0.000 0.261 215 V C 0.926 177.042 176.094 0.037 0.000 1.058 215 V CA -1.062 61.262 62.300 0.041 0.000 0.897 215 V CB 0.624 32.449 31.823 0.003 0.000 1.052 215 V HN 0.348 nan 8.190 nan 0.000 0.480 216 R N 5.274 125.820 120.500 0.076 0.000 2.490 216 R HA 0.405 4.745 4.340 -0.000 0.000 0.278 216 R C -2.385 173.981 176.300 0.110 0.000 1.069 216 R CA -1.778 54.367 56.100 0.075 0.000 1.080 216 R CB 0.711 31.057 30.300 0.078 0.000 1.030 216 R HN 0.432 nan 8.270 nan 0.000 0.491 217 P HA -0.031 nan 4.420 nan 0.000 0.266 217 P C -0.539 176.860 177.300 0.165 0.000 1.193 217 P CA 0.217 63.355 63.100 0.062 0.000 0.770 217 P CB 0.372 32.089 31.700 0.029 0.000 0.836 218 T N 1.730 116.334 114.554 0.084 0.000 2.767 218 T HA 0.321 4.670 4.350 -0.000 0.000 0.284 218 T C 0.082 174.834 174.700 0.086 0.000 0.973 218 T CA -0.435 61.758 62.100 0.155 0.000 0.996 218 T CB 0.839 69.647 68.868 -0.100 0.000 0.927 218 T HN 0.084 nan 8.240 nan 0.000 0.456 219 V N 4.679 124.649 119.914 0.094 0.000 2.427 219 V HA 0.382 4.502 4.120 -0.000 0.000 0.286 219 V C 0.399 176.472 176.094 -0.035 0.000 1.034 219 V CA -0.977 61.328 62.300 0.009 0.000 0.893 219 V CB 1.332 33.147 31.823 -0.014 0.000 0.982 219 V HN 0.753 nan 8.190 nan 0.000 0.452 220 R N 3.050 123.522 120.500 -0.047 0.000 2.543 220 R HA 0.318 4.658 4.340 -0.000 0.000 0.277 220 R C 1.587 177.779 176.300 -0.181 0.000 1.074 220 R CA 0.483 56.536 56.100 -0.078 0.000 1.076 220 R CB 0.335 30.626 30.300 -0.016 0.000 0.993 220 R HN 0.875 nan 8.270 nan 0.000 0.459 221 G N 0.397 108.963 108.800 -0.389 0.000 2.440 221 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.218 221 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.218 221 G C 1.297 176.113 174.900 -0.140 0.000 1.154 221 G CA 1.286 45.930 45.100 -0.760 0.000 0.767 221 G HN 0.602 nan 8.290 nan 0.000 0.552 222 T N 0.744 115.345 114.554 0.079 0.000 2.977 222 T HA 0.145 4.495 4.350 -0.000 0.000 0.271 222 T C 2.486 177.217 174.700 0.051 0.000 1.105 222 T CA 1.553 63.737 62.100 0.140 0.000 1.116 222 T CB -0.294 68.721 68.868 0.246 0.000 0.878 222 T HN 0.337 nan 8.240 nan 0.000 0.509 223 A N 0.473 123.295 122.820 0.002 0.000 2.072 223 A HA 0.325 4.645 4.320 -0.000 0.000 0.216 223 A C 1.207 178.779 177.584 -0.020 0.000 1.156 223 A CA 0.393 52.424 52.037 -0.010 0.000 0.701 223 A CB -0.216 18.771 19.000 -0.021 0.000 0.816 223 A HN 0.555 nan 8.150 nan 0.000 0.458 224 M N -0.514 119.064 119.600 -0.036 0.000 2.336 224 M HA 0.331 4.811 4.480 -0.000 0.000 0.256 224 M C -0.668 175.627 176.300 -0.009 0.000 1.176 224 M CA -0.729 54.552 55.300 -0.031 0.000 0.948 224 M CB 0.123 32.692 32.600 -0.051 0.000 1.393 224 M HN 0.118 nan 8.290 nan 0.000 0.528 225 N N -0.279 118.415 118.700 -0.010 0.000 2.443 225 N HA 0.357 5.097 4.740 -0.000 0.000 0.293 225 N C -2.316 173.189 175.510 -0.008 0.000 1.159 225 N CA -1.500 51.546 53.050 -0.007 0.000 0.904 225 N CB 0.157 38.637 38.487 -0.012 0.000 1.214 225 N HN 0.239 nan 8.380 nan 0.000 0.513 226 P HA -0.235 nan 4.420 nan 0.000 0.218 226 P C 1.318 178.597 177.300 -0.034 0.000 1.152 226 P CA 1.074 64.162 63.100 -0.020 0.000 0.857 226 P CB 0.144 31.831 31.700 -0.022 0.000 0.787 227 V N -3.185 116.710 119.914 -0.032 0.000 3.217 227 V HA -0.041 4.079 4.120 -0.000 0.000 0.264 227 V C 1.408 177.470 176.094 -0.054 0.000 1.135 227 V CA 1.818 64.093 62.300 -0.040 0.000 1.142 227 V CB -0.845 30.960 31.823 -0.031 0.000 0.754 227 V HN -0.018 nan 8.190 nan 0.000 0.484 228 D N -0.921 119.451 120.400 -0.047 0.000 2.338 228 D HA 0.165 4.805 4.640 -0.000 0.000 0.208 228 D C 0.449 176.711 176.300 -0.063 0.000 0.997 228 D CA 0.679 54.644 54.000 -0.057 0.000 0.880 228 D CB 0.364 41.139 40.800 -0.041 0.000 0.980 228 D HN 0.665 nan 8.370 nan 0.000 0.509 229 H N -0.942 118.021 119.070 -0.179 0.000 3.079 229 H HA 0.136 4.691 4.556 -0.000 0.000 0.356 229 H C -2.252 172.949 175.328 -0.212 0.000 1.221 229 H CA -1.214 54.684 56.048 -0.249 0.000 1.185 229 H CB 2.565 32.167 29.762 -0.266 0.000 1.882 229 H HN -0.361 nan 8.280 nan 0.000 0.543 230 P HA -0.147 nan 4.420 nan 0.000 0.218 230 P C -0.281 176.978 177.300 -0.067 0.000 1.150 230 P CA 1.595 64.461 63.100 -0.389 0.000 0.841 230 P CB 0.047 31.417 31.700 -0.549 0.000 0.784 231 H N -2.218 116.913 119.070 0.101 0.000 2.517 231 H HA 0.592 5.147 4.556 -0.000 0.000 0.346 231 H C 0.495 175.829 175.328 0.010 0.000 1.222 231 H CA -1.044 54.985 56.048 -0.030 0.000 1.314 231 H CB 0.814 30.538 29.762 -0.063 0.000 1.609 231 H HN 0.029 nan 8.280 nan 0.000 0.571 232 G N -0.733 108.105 108.800 0.063 0.000 3.326 232 G HA2 0.384 4.344 3.960 -0.000 0.000 0.681 232 G HA3 0.384 4.344 3.960 -0.000 0.000 0.681 232 G C -0.192 174.712 174.900 0.006 0.000 1.255 232 G CA -0.313 44.810 45.100 0.038 0.000 0.976 232 G HN 1.147 nan 8.290 nan 0.000 0.563 233 G N 0.077 108.880 108.800 0.005 0.000 2.347 233 G HA2 0.648 4.607 3.960 -0.000 0.000 0.224 233 G HA3 0.648 4.607 3.960 -0.000 0.000 0.224 233 G C 1.175 176.076 174.900 0.003 0.000 1.318 233 G CA 1.557 46.656 45.100 -0.001 0.000 1.016 233 G HN 2.824 nan 8.290 nan 0.000 0.469 234 G N -0.965 107.835 108.800 -0.000 0.000 2.179 234 G HA2 0.198 4.158 3.960 -0.000 0.000 0.220 234 G HA3 0.198 4.158 3.960 -0.000 0.000 0.220 234 G C 0.780 175.684 174.900 0.006 0.000 0.990 234 G CA 1.566 46.668 45.100 0.003 0.000 0.646 234 G HN 2.268 nan 8.290 nan 0.000 0.517 235 E N -2.202 118.001 120.200 0.004 0.000 4.851 235 E HA -0.130 4.220 4.350 -0.000 0.000 0.236 235 E C 0.998 177.601 176.600 0.006 0.000 0.875 235 E CA 3.070 59.472 56.400 0.004 0.000 1.939 235 E CB -1.490 28.212 29.700 0.003 0.000 1.780 235 E HN 2.270 nan 8.360 nan 0.000 0.453 236 G N -1.500 107.306 108.800 0.010 0.000 2.020 236 G HA2 0.489 4.449 3.960 -0.000 0.000 0.304 236 G HA3 0.489 4.449 3.960 -0.000 0.000 0.304 236 G C -0.049 174.863 174.900 0.020 0.000 1.500 236 G CA 0.008 45.116 45.100 0.012 0.000 1.120 236 G HN 0.191 nan 8.290 nan 0.000 0.555 237 R N 0.822 121.337 120.500 0.025 0.000 3.835 237 R HA -0.308 4.032 4.340 -0.000 0.000 0.258 237 R C 1.054 177.393 176.300 0.064 0.000 0.513 237 R CA 1.841 57.966 56.100 0.040 0.000 1.067 237 R CB -1.766 28.552 30.300 0.029 0.000 0.903 237 R HN 1.320 nan 8.270 nan 0.000 0.594 238 N N -1.802 116.937 118.700 0.065 0.000 6.832 238 N HA -0.181 4.558 4.740 -0.000 0.000 0.417 238 N C 0.188 175.814 175.510 0.193 0.000 0.938 238 N CA 1.615 54.715 53.050 0.085 0.000 1.317 238 N CB -0.955 37.559 38.487 0.046 0.000 0.820 238 N HN 0.549 nan 8.380 nan 0.000 0.305 239 F N -2.130 117.797 119.950 -0.038 0.000 1.901 239 F HA 0.306 4.833 4.527 -0.000 0.000 0.239 239 F C 1.178 176.939 175.800 -0.065 0.000 1.291 239 F CA 1.501 59.461 58.000 -0.066 0.000 1.153 239 F CB -0.644 38.293 39.000 -0.104 0.000 2.136 239 F HN 1.056 nan 8.300 nan 0.000 0.101 240 G N 3.261 112.192 108.800 0.219 0.000 2.212 240 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.267 240 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.267 240 G C 0.014 174.880 174.900 -0.056 0.000 1.002 240 G CA 0.822 45.961 45.100 0.065 0.000 0.729 240 G HN 0.361 nan 8.290 nan 0.000 0.517 241 K N -0.051 120.190 120.400 -0.265 0.000 2.109 241 K HA 0.373 4.693 4.320 -0.000 0.000 0.243 241 K C 0.028 176.591 176.600 -0.062 0.000 1.006 241 K CA -0.655 55.439 56.287 -0.320 0.000 0.917 241 K CB 0.533 32.508 32.500 -0.875 0.000 1.081 241 K HN 0.379 nan 8.250 nan 0.000 0.468 242 H N 2.108 121.192 119.070 0.024 0.000 2.746 242 H HA 0.183 4.739 4.556 -0.000 0.000 0.269 242 H C -2.050 173.375 175.328 0.161 0.000 1.248 242 H CA -1.776 54.332 56.048 0.101 0.000 1.258 242 H CB 0.236 30.037 29.762 0.065 0.000 1.441 242 H HN 0.125 nan 8.280 nan 0.000 0.508 243 P HA -0.168 nan 4.420 nan 0.000 0.257 243 P C -0.073 177.464 177.300 0.395 0.000 1.144 243 P CA 0.610 63.933 63.100 0.373 0.000 0.761 243 P CB 0.432 32.273 31.700 0.236 0.000 0.734 244 V N 0.232 120.483 119.914 0.561 0.000 3.076 244 V HA 0.813 4.933 4.120 -0.000 0.000 0.311 244 V C -0.098 176.099 176.094 0.171 0.000 1.346 244 V CA -0.728 61.732 62.300 0.268 0.000 1.056 244 V CB 1.632 33.540 31.823 0.141 0.000 1.093 244 V HN 0.500 nan 8.190 nan 0.000 0.468 245 T N -2.290 112.331 114.554 0.112 0.000 2.943 245 T HA 0.564 4.914 4.350 -0.000 0.000 0.284 245 T C -1.652 172.945 174.700 -0.172 0.000 1.015 245 T CA -1.712 60.480 62.100 0.155 0.000 1.042 245 T CB 1.438 70.559 68.868 0.421 0.000 1.055 245 T HN 0.671 nan 8.240 nan 0.000 0.500 246 P HA -0.105 nan 4.420 nan 0.000 0.221 246 P C 0.266 177.013 177.300 -0.922 0.000 1.141 246 P CA 1.309 63.834 63.100 -0.958 0.000 0.794 246 P CB 0.009 30.926 31.700 -1.305 0.000 0.764 247 W N -0.806 120.414 121.300 -0.132 0.000 2.817 247 W HA 0.421 5.080 4.660 -0.000 0.000 0.433 247 W C 0.999 177.459 176.519 -0.097 0.000 0.838 247 W CA -0.118 57.169 57.345 -0.096 0.000 2.356 247 W CB -0.413 29.017 29.460 -0.051 0.000 1.216 247 W HN 0.122 nan 8.180 nan 0.000 0.793 248 G N 1.038 109.824 108.800 -0.024 0.000 2.216 248 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.269 248 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.269 248 G C 0.344 175.276 174.900 0.053 0.000 0.981 248 G CA 0.553 45.640 45.100 -0.021 0.000 0.658 248 G HN 0.109 nan 8.290 nan 0.000 0.539 249 V N 2.981 122.967 119.914 0.120 0.000 2.763 249 V HA 0.237 4.357 4.120 -0.000 0.000 0.306 249 V C 1.074 177.233 176.094 0.108 0.000 1.059 249 V CA 0.104 62.471 62.300 0.112 0.000 1.138 249 V CB 1.199 33.103 31.823 0.136 0.000 0.940 249 V HN 0.599 nan 8.190 nan 0.000 0.489 250 Q N 3.354 123.208 119.800 0.090 0.000 2.373 250 Q HA 0.404 4.744 4.340 -0.000 0.000 0.255 250 Q C -0.140 175.927 176.000 0.111 0.000 0.980 250 Q CA -0.207 55.658 55.803 0.102 0.000 0.882 250 Q CB 0.590 29.376 28.738 0.080 0.000 1.249 250 Q HN 0.736 nan 8.270 nan 0.000 0.438 251 T N 0.282 114.916 114.554 0.132 0.000 2.676 251 T HA 0.404 4.754 4.350 -0.000 0.000 0.269 251 T C -0.517 174.245 174.700 0.104 0.000 0.952 251 T CA -0.888 61.287 62.100 0.125 0.000 1.040 251 T CB 0.559 69.523 68.868 0.161 0.000 1.352 251 T HN 0.607 nan 8.240 nan 0.000 0.554 252 K N 0.673 121.126 120.400 0.088 0.000 3.372 252 K HA -0.005 4.314 4.320 -0.000 0.000 0.272 252 K C 0.098 176.730 176.600 0.053 0.000 1.037 252 K CA 1.074 57.400 56.287 0.065 0.000 0.777 252 K CB -1.733 30.808 32.500 0.068 0.000 1.347 252 K HN 1.526 nan 8.250 nan 0.000 0.460 253 G N 0.762 109.589 108.800 0.046 0.000 2.963 253 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.262 253 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.262 253 G C 0.106 175.029 174.900 0.039 0.000 1.043 253 G CA 0.011 45.133 45.100 0.037 0.000 1.223 253 G HN 0.270 nan 8.290 nan 0.000 0.574 254 K N 0.132 120.554 120.400 0.037 0.000 2.529 254 K HA 0.184 4.503 4.320 -0.000 0.000 0.215 254 K C 1.813 178.426 176.600 0.023 0.000 1.286 254 K CA 0.584 56.891 56.287 0.032 0.000 0.997 254 K CB 0.174 32.698 32.500 0.039 0.000 1.063 254 K HN 0.602 nan 8.250 nan 0.000 0.590 255 K N -0.775 119.637 120.400 0.021 0.000 5.503 255 K HA -0.312 4.008 4.320 -0.000 0.000 0.447 255 K C 0.785 177.391 176.600 0.009 0.000 0.396 255 K CA 2.445 58.740 56.287 0.014 0.000 1.904 255 K CB -1.848 30.659 32.500 0.012 0.000 0.786 255 K HN 0.375 nan 8.250 nan 0.000 0.639 256 T N -1.511 113.048 114.554 0.009 0.000 10.821 256 T HA -0.356 3.994 4.350 -0.000 0.000 0.414 256 T C 0.385 175.082 174.700 -0.005 0.000 1.476 256 T CA 1.972 64.073 62.100 0.001 0.000 2.451 256 T CB -1.355 67.512 68.868 -0.001 0.000 2.897 256 T HN 0.461 nan 8.240 nan 0.000 1.057 257 R N 2.727 123.225 120.500 -0.003 0.000 2.481 257 R HA 0.297 4.637 4.340 -0.000 0.000 0.291 257 R C -0.203 176.094 176.300 -0.005 0.000 0.934 257 R CA 1.402 57.499 56.100 -0.005 0.000 1.116 257 R CB -0.202 30.097 30.300 -0.001 0.000 0.895 257 R HN 0.698 nan 8.270 nan 0.000 0.410 258 S N 3.585 119.280 115.700 -0.009 0.000 2.653 258 S HA 0.308 4.778 4.470 -0.000 0.000 0.268 258 S C -0.579 174.015 174.600 -0.009 0.000 1.153 258 S CA -0.771 57.425 58.200 -0.007 0.000 1.036 258 S CB 0.737 63.931 63.200 -0.009 0.000 1.103 258 S HN 0.725 nan 8.310 nan 0.000 0.466 259 N N 2.908 121.606 118.700 -0.004 0.000 2.979 259 N HA 0.324 5.063 4.740 -0.000 0.000 0.247 259 N C 0.584 176.097 175.510 0.006 0.000 1.012 259 N CA 0.820 53.868 53.050 -0.004 0.000 1.061 259 N CB -0.018 38.465 38.487 -0.005 0.000 1.677 259 N HN 0.738 nan 8.380 nan 0.000 0.558 260 K N -0.467 119.941 120.400 0.015 0.000 7.382 260 K HA -0.291 4.029 4.320 -0.000 0.000 0.476 260 K C 1.305 177.927 176.600 0.036 0.000 0.371 260 K CA 1.827 58.127 56.287 0.021 0.000 1.942 260 K CB -1.030 31.478 32.500 0.013 0.000 0.717 260 K HN 0.170 nan 8.250 nan 0.000 0.835 261 R N 1.728 122.244 120.500 0.027 0.000 2.285 261 R HA -0.066 4.273 4.340 -0.000 0.000 0.213 261 R C 1.570 177.902 176.300 0.052 0.000 1.068 261 R CA 2.039 58.160 56.100 0.035 0.000 1.004 261 R CB 0.029 30.335 30.300 0.010 0.000 0.873 261 R HN 0.556 nan 8.270 nan 0.000 0.467 262 T N -3.777 110.804 114.554 0.045 0.000 3.111 262 T HA 0.117 4.467 4.350 -0.000 0.000 0.284 262 T C 0.498 175.295 174.700 0.161 0.000 0.983 262 T CA -0.317 61.817 62.100 0.056 0.000 0.900 262 T CB 0.366 69.173 68.868 -0.101 0.000 1.132 262 T HN -0.066 nan 8.240 nan 0.000 0.531 263 D N 2.513 122.981 120.400 0.114 0.000 2.126 263 D HA -0.144 4.496 4.640 -0.000 0.000 0.190 263 D C 1.930 178.298 176.300 0.115 0.000 1.001 263 D CA 1.397 55.450 54.000 0.088 0.000 0.841 263 D CB -0.152 40.675 40.800 0.046 0.000 0.949 263 D HN 0.474 nan 8.370 nan 0.000 0.446 264 K N -0.165 120.300 120.400 0.109 0.000 2.066 264 K HA -0.240 4.080 4.320 -0.000 0.000 0.221 264 K C 2.065 178.597 176.600 -0.113 0.000 1.056 264 K CA 1.688 57.931 56.287 -0.073 0.000 0.950 264 K CB -0.411 31.908 32.500 -0.301 0.000 0.726 264 K HN 0.138 nan 8.250 nan 0.000 0.456 265 F N 0.723 120.607 119.950 -0.111 0.000 2.365 265 F HA -0.004 4.523 4.527 -0.000 0.000 0.300 265 F C 1.050 176.802 175.800 -0.080 0.000 1.090 265 F CA 0.028 57.949 58.000 -0.132 0.000 1.408 265 F CB -0.354 38.568 39.000 -0.129 0.000 1.060 265 F HN -0.047 nan 8.300 nan 0.000 0.534 266 I N 0.451 121.103 120.570 0.138 0.000 2.483 266 I HA -0.050 4.120 4.170 -0.000 0.000 0.291 266 I C 1.072 177.203 176.117 0.025 0.000 1.112 266 I CA 0.034 61.374 61.300 0.066 0.000 1.350 266 I CB 0.402 38.432 38.000 0.051 0.000 1.419 266 I HN -0.117 nan 8.210 nan 0.000 0.523 267 V N 6.416 126.340 119.914 0.017 0.000 2.599 267 V HA 0.155 4.275 4.120 -0.000 0.000 0.245 267 V C 1.017 177.115 176.094 0.005 0.000 1.046 267 V CA 0.760 63.059 62.300 -0.001 0.000 1.065 267 V CB -0.273 31.549 31.823 -0.001 0.000 0.703 267 V HN 0.715 nan 8.190 nan 0.000 0.464 268 R N 0.629 121.137 120.500 0.014 0.000 2.523 268 R HA 0.262 4.601 4.340 -0.000 0.000 0.278 268 R C -1.048 175.262 176.300 0.016 0.000 1.150 268 R CA -0.595 55.513 56.100 0.013 0.000 0.987 268 R CB 1.304 31.612 30.300 0.013 0.000 1.232 268 R HN 0.080 nan 8.270 nan 0.000 0.424 269 R N 2.655 123.163 120.500 0.014 0.000 2.694 269 R HA 0.127 4.467 4.340 -0.000 0.000 0.268 269 R C 0.463 176.771 176.300 0.013 0.000 1.061 269 R CA -0.157 55.951 56.100 0.013 0.000 1.133 269 R CB 0.372 30.678 30.300 0.011 0.000 1.020 269 R HN 0.726 nan 8.270 nan 0.000 0.475 270 R N 0.090 120.598 120.500 0.012 0.000 2.893 270 R HA 0.232 4.572 4.340 -0.000 0.000 0.279 270 R C -0.421 175.885 176.300 0.010 0.000 1.076 270 R CA -0.190 55.917 56.100 0.011 0.000 1.203 270 R CB 0.349 30.654 30.300 0.008 0.000 1.137 270 R HN 0.442 nan 8.270 nan 0.000 0.541 271 S N 0.000 115.706 115.700 0.010 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 0.009 0.000 1.107 271 S CB 0.000 63.206 63.200 0.010 0.000 0.593 271 S HN 0.000 nan 8.310 nan 0.000 0.517