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 2wwq_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 0.000 177.601 177.584 0.028 0.000 1.274 1 A CA 0.000 52.056 52.037 0.031 0.000 0.836 1 A CB 0.000 19.017 19.000 0.029 0.000 0.831 2 V N 3.142 123.068 119.914 0.020 0.000 2.470 2 V HA 0.486 4.606 4.120 -0.001 0.000 0.276 2 V C 0.325 176.426 176.094 0.011 0.000 1.040 2 V CA 0.466 62.773 62.300 0.012 0.000 1.008 2 V CB 0.770 32.595 31.823 0.002 0.000 0.990 2 V HN 1.441 nan 8.190 nan 0.000 0.477 3 V N 2.453 122.373 119.914 0.011 0.000 2.969 3 V HA 0.669 4.789 4.120 -0.001 0.000 0.304 3 V C -0.787 175.311 176.094 0.006 0.000 1.192 3 V CA -1.517 60.789 62.300 0.009 0.000 0.962 3 V CB 2.027 33.857 31.823 0.012 0.000 1.045 3 V HN 0.655 nan 8.190 nan 0.000 0.428 4 K N 2.796 123.197 120.400 0.002 0.000 2.248 4 K HA 0.603 4.923 4.320 -0.001 0.000 0.281 4 K C -0.623 175.972 176.600 -0.007 0.000 1.054 4 K CA -0.057 56.228 56.287 -0.003 0.000 0.903 4 K CB 0.708 33.205 32.500 -0.005 0.000 1.077 4 K HN 1.074 nan 8.250 nan 0.000 0.474 5 C N 5.711 125.005 119.300 -0.010 0.000 2.388 5 C HA 0.393 4.853 4.460 -0.001 0.000 0.362 5 C C -0.209 174.766 174.990 -0.025 0.000 1.266 5 C CA -0.755 58.257 59.018 -0.011 0.000 2.028 5 C CB -0.348 27.389 27.740 -0.006 0.000 2.440 5 C HN 0.922 nan 8.230 nan 0.000 0.547 6 K N 5.995 126.382 120.400 -0.023 0.000 2.518 6 K HA 0.140 4.460 4.320 -0.001 0.000 0.276 6 K C -2.022 174.553 176.600 -0.042 0.000 0.974 6 K CA -0.294 55.976 56.287 -0.029 0.000 0.986 6 K CB 0.087 32.574 32.500 -0.021 0.000 0.901 6 K HN 0.624 nan 8.250 nan 0.000 0.497 7 P HA 0.018 nan 4.420 nan 0.000 0.271 7 P C -0.380 176.890 177.300 -0.049 0.000 1.218 7 P CA -0.025 63.032 63.100 -0.073 0.000 0.780 7 P CB 1.216 32.862 31.700 -0.090 0.000 0.901 8 T N -0.552 113.973 114.554 -0.049 0.000 3.467 8 T HA 0.116 4.466 4.350 -0.001 0.000 0.258 8 T C 0.558 175.243 174.700 -0.025 0.000 0.999 8 T CA 0.306 62.389 62.100 -0.028 0.000 1.148 8 T CB -0.202 68.656 68.868 -0.017 0.000 1.186 8 T HN 0.661 nan 8.240 nan 0.000 0.401 9 S N 1.103 116.787 115.700 -0.027 0.000 2.632 9 S HA 0.689 5.159 4.470 -0.001 0.000 0.289 9 S C -3.264 171.321 174.600 -0.026 0.000 1.115 9 S CA -1.754 56.434 58.200 -0.019 0.000 0.889 9 S CB 1.409 64.606 63.200 -0.005 0.000 1.116 9 S HN -0.055 nan 8.310 nan 0.000 0.486 10 P HA 0.124 nan 4.420 nan 0.000 0.260 10 P C 1.139 178.459 177.300 0.033 0.000 1.147 10 P CA 2.314 65.425 63.100 0.018 0.000 0.758 10 P CB -0.313 31.404 31.700 0.027 0.000 0.744 11 G N 3.571 112.430 108.800 0.098 0.000 2.253 11 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.251 11 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.251 11 G C 0.975 175.894 174.900 0.032 0.000 0.998 11 G CA -0.250 44.926 45.100 0.127 0.000 0.621 11 G HN 0.534 nan 8.290 nan 0.000 0.524 12 R N 0.401 120.883 120.500 -0.031 0.000 2.388 12 R HA 0.220 4.559 4.340 -0.001 0.000 0.247 12 R C 1.757 177.983 176.300 -0.123 0.000 0.931 12 R CA 0.800 56.869 56.100 -0.053 0.000 1.082 12 R CB 0.055 30.340 30.300 -0.025 0.000 1.135 12 R HN 0.748 nan 8.270 nan 0.000 0.525 13 R N -1.493 118.844 120.500 -0.272 0.000 2.543 13 R HA 0.299 4.639 4.340 -0.001 0.000 0.323 13 R C 0.015 175.827 176.300 -0.812 0.000 1.002 13 R CA -0.060 55.772 56.100 -0.446 0.000 1.106 13 R CB 0.072 30.106 30.300 -0.444 0.000 1.280 13 R HN 0.191 nan 8.270 nan 0.000 0.549 14 H N -1.263 117.794 119.070 -0.021 0.000 3.726 14 H HA 0.178 4.734 4.556 -0.000 0.000 0.262 14 H C -0.745 174.566 175.328 -0.028 0.000 1.181 14 H CA -0.436 55.596 56.048 -0.025 0.000 1.143 14 H CB 1.312 31.054 29.762 -0.033 0.000 1.627 14 H HN -0.053 nan 8.280 nan 0.000 0.750 15 V N 2.819 122.741 119.914 0.013 0.000 2.415 15 V HA 0.179 4.299 4.120 -0.001 0.000 0.267 15 V C -0.403 175.694 176.094 0.006 0.000 1.042 15 V CA 0.059 62.367 62.300 0.012 0.000 1.000 15 V CB 0.094 31.921 31.823 0.007 0.000 1.015 15 V HN 0.083 nan 8.190 nan 0.000 0.478 16 V N 8.150 128.071 119.914 0.011 0.000 2.487 16 V HA 0.609 4.729 4.120 -0.001 0.000 0.298 16 V C -0.075 176.022 176.094 0.004 0.000 1.028 16 V CA -0.705 61.598 62.300 0.005 0.000 0.860 16 V CB 1.705 33.530 31.823 0.003 0.000 0.991 16 V HN 0.983 nan 8.190 nan 0.000 0.427 17 K N 3.229 123.637 120.400 0.013 0.000 2.495 17 K HA 0.851 5.170 4.320 -0.001 0.000 0.268 17 K C -1.712 174.907 176.600 0.032 0.000 1.008 17 K CA -0.872 55.430 56.287 0.026 0.000 0.882 17 K CB 2.293 34.823 32.500 0.049 0.000 1.443 17 K HN 0.229 nan 8.250 nan 0.000 0.447 18 V N 1.135 121.080 119.914 0.052 0.000 2.644 18 V HA 0.376 4.496 4.120 -0.001 0.000 0.295 18 V C -0.501 175.639 176.094 0.077 0.000 1.053 18 V CA -0.470 61.868 62.300 0.064 0.000 0.987 18 V CB 1.472 33.346 31.823 0.085 0.000 1.006 18 V HN 0.632 nan 8.190 nan 0.000 0.472 19 V N 3.726 123.681 119.914 0.069 0.000 4.466 19 V HA 0.144 4.264 4.120 -0.001 0.000 0.679 19 V C 0.140 176.272 176.094 0.063 0.000 2.033 19 V CA -0.605 61.732 62.300 0.062 0.000 3.119 19 V CB 0.386 32.235 31.823 0.044 0.000 0.977 19 V HN 0.929 nan 8.190 nan 0.000 0.641 20 N N 3.476 122.223 118.700 0.079 0.000 2.447 20 N HA 0.096 4.835 4.740 -0.001 0.000 0.263 20 N C -1.275 174.277 175.510 0.070 0.000 1.226 20 N CA -0.520 52.573 53.050 0.071 0.000 0.906 20 N CB 2.076 40.614 38.487 0.085 0.000 1.060 20 N HN 0.210 nan 8.380 nan 0.000 0.468 21 P HA 0.041 nan 4.420 nan 0.000 0.235 21 P C 0.188 177.525 177.300 0.061 0.000 1.177 21 P CA 0.893 64.024 63.100 0.052 0.000 0.785 21 P CB 0.413 32.134 31.700 0.036 0.000 0.885 22 E N -0.350 119.892 120.200 0.069 0.000 2.385 22 E HA 0.099 4.448 4.350 -0.001 0.000 0.194 22 E C 0.840 177.520 176.600 0.133 0.000 1.013 22 E CA -0.036 56.410 56.400 0.077 0.000 0.866 22 E CB 0.028 29.763 29.700 0.058 0.000 0.832 22 E HN 0.301 nan 8.360 nan 0.000 0.500 23 L N 2.237 123.545 121.223 0.142 0.000 2.466 23 L HA 0.183 4.522 4.340 -0.001 0.000 0.257 23 L C 0.380 177.393 176.870 0.238 0.000 1.189 23 L CA -0.283 54.664 54.840 0.179 0.000 0.813 23 L CB 0.275 42.417 42.059 0.138 0.000 1.118 23 L HN 0.223 nan 8.230 nan 0.000 0.471 24 H N -0.622 118.480 119.070 0.053 0.000 2.996 24 H HA 0.547 5.103 4.556 -0.001 0.000 0.368 24 H C -1.456 173.896 175.328 0.039 0.000 1.185 24 H CA -1.294 54.777 56.048 0.038 0.000 1.160 24 H CB 1.295 31.076 29.762 0.031 0.000 1.820 24 H HN 0.263 nan 8.280 nan 0.000 0.547 25 K N 0.309 120.730 120.400 0.035 0.000 2.109 25 K HA 0.745 5.064 4.320 -0.001 0.000 0.243 25 K C 0.206 176.787 176.600 -0.032 0.000 1.006 25 K CA 0.422 56.688 56.287 -0.035 0.000 0.917 25 K CB 1.275 33.765 32.500 -0.017 0.000 1.081 25 K HN 1.116 nan 8.250 nan 0.000 0.468 26 G N 0.344 109.123 108.800 -0.035 0.000 2.316 26 G HA2 0.025 3.985 3.960 -0.001 0.000 0.468 26 G HA3 0.025 3.985 3.960 -0.001 0.000 0.468 26 G C -1.510 173.382 174.900 -0.014 0.000 1.523 26 G CA -1.052 44.042 45.100 -0.010 0.000 0.972 26 G HN 0.213 nan 8.290 nan 0.000 0.667 27 K N 1.307 121.718 120.400 0.019 0.000 2.295 27 K HA 0.385 4.705 4.320 -0.001 0.000 0.270 27 K C -1.575 175.070 176.600 0.075 0.000 1.011 27 K CA -0.989 55.319 56.287 0.035 0.000 0.953 27 K CB 1.104 33.628 32.500 0.040 0.000 0.956 27 K HN 0.501 nan 8.250 nan 0.000 0.477 28 P HA 0.068 nan 4.420 nan 0.000 0.274 28 P C -0.463 176.986 177.300 0.248 0.000 1.246 28 P CA -0.400 62.812 63.100 0.186 0.000 0.795 28 P CB 0.359 32.163 31.700 0.174 0.000 1.006 29 F N 1.469 121.487 119.950 0.113 0.000 2.494 29 F HA 0.348 4.874 4.527 -0.001 0.000 0.351 29 F C 1.573 177.393 175.800 0.033 0.000 1.205 29 F CA -0.454 57.567 58.000 0.035 0.000 1.125 29 F CB -0.174 38.802 39.000 -0.040 0.000 1.268 29 F HN 0.492 nan 8.300 nan 0.000 0.593 30 A N 6.759 129.507 122.820 -0.120 0.000 1.954 30 A HA -0.202 4.117 4.320 -0.001 0.000 0.222 30 A C -0.419 177.017 177.584 -0.246 0.000 1.199 30 A CA 1.795 53.736 52.037 -0.160 0.000 0.657 30 A CB -1.964 16.954 19.000 -0.136 0.000 0.823 30 A HN 0.647 nan 8.150 nan 0.000 0.463 31 P HA -0.039 nan 4.420 nan 0.000 0.234 31 P C 0.487 177.704 177.300 -0.139 0.000 1.162 31 P CA 0.906 63.786 63.100 -0.366 0.000 0.759 31 P CB -0.050 31.262 31.700 -0.647 0.000 0.813 32 L N -2.379 118.823 121.223 -0.036 0.000 3.229 32 L HA 0.256 4.595 4.340 -0.001 0.000 0.286 32 L C -0.295 176.621 176.870 0.077 0.000 1.239 32 L CA -0.092 54.768 54.840 0.033 0.000 1.035 32 L CB 0.587 42.637 42.059 -0.014 0.000 1.408 32 L HN -0.121 nan 8.230 nan 0.000 0.593 33 L N 0.227 121.479 121.223 0.049 0.000 2.482 33 L HA 0.429 4.769 4.340 -0.001 0.000 0.269 33 L C -1.074 175.831 176.870 0.059 0.000 0.967 33 L CA -0.019 54.861 54.840 0.067 0.000 0.851 33 L CB 2.114 44.219 42.059 0.077 0.000 1.242 33 L HN -0.081 nan 8.230 nan 0.000 0.404 34 E N 3.448 123.711 120.200 0.106 0.000 2.278 34 E HA 0.669 5.019 4.350 -0.001 0.000 0.272 34 E C -1.034 175.646 176.600 0.133 0.000 0.890 34 E CA -0.908 55.546 56.400 0.090 0.000 0.770 34 E CB 1.767 31.506 29.700 0.065 0.000 1.212 34 E HN 0.354 nan 8.360 nan 0.000 0.415 35 K N 1.414 121.864 120.400 0.083 0.000 2.035 35 K HA -0.281 4.039 4.320 -0.001 0.000 0.469 35 K C -0.135 176.515 176.600 0.084 0.000 1.683 35 K CA 0.951 57.275 56.287 0.062 0.000 0.931 35 K CB -0.442 32.075 32.500 0.028 0.000 1.373 35 K HN 0.681 nan 8.250 nan 0.000 0.781 36 N N -1.770 116.946 118.700 0.026 0.000 3.545 36 N HA 0.344 5.084 4.740 -0.001 0.000 0.227 36 N C -2.335 173.158 175.510 -0.028 0.000 1.380 36 N CA -0.131 52.919 53.050 0.001 0.000 0.892 36 N CB 2.136 40.650 38.487 0.044 0.000 1.441 36 N HN 0.524 nan 8.380 nan 0.000 0.497 37 S N 0.499 116.171 115.700 -0.047 0.000 2.569 37 S HA 0.718 5.187 4.470 -0.001 0.000 0.280 37 S C -1.460 173.128 174.600 -0.020 0.000 1.111 37 S CA -0.641 57.538 58.200 -0.034 0.000 0.887 37 S CB 1.899 65.067 63.200 -0.052 0.000 1.095 37 S HN 0.569 nan 8.310 nan 0.000 0.476 38 K N 0.463 120.858 120.400 -0.008 0.000 2.501 38 K HA 0.591 4.910 4.320 -0.001 0.000 0.252 38 K C -0.058 176.545 176.600 0.005 0.000 0.934 38 K CA -0.402 55.888 56.287 0.006 0.000 0.797 38 K CB 1.275 33.785 32.500 0.017 0.000 1.270 38 K HN 0.647 nan 8.250 nan 0.000 0.431 39 S N 1.088 116.793 115.700 0.010 0.000 2.612 39 S HA 0.242 4.712 4.470 -0.001 0.000 0.278 39 S C 1.099 175.709 174.600 0.016 0.000 1.082 39 S CA 0.195 58.400 58.200 0.008 0.000 1.185 39 S CB 0.908 64.109 63.200 0.002 0.000 1.077 39 S HN 1.111 nan 8.310 nan 0.000 0.585 40 G N 1.404 110.218 108.800 0.024 0.000 2.147 40 G HA2 0.200 4.159 3.960 -0.001 0.000 0.244 40 G HA3 0.200 4.159 3.960 -0.001 0.000 0.244 40 G C 1.244 176.161 174.900 0.028 0.000 1.005 40 G CA 0.553 45.672 45.100 0.032 0.000 0.713 40 G HN 1.896 nan 8.290 nan 0.000 0.515 41 G N -1.435 107.375 108.800 0.018 0.000 2.179 41 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.260 41 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.260 41 G C 0.542 175.448 174.900 0.010 0.000 0.977 41 G CA 1.042 46.149 45.100 0.011 0.000 0.641 41 G HN 1.044 nan 8.290 nan 0.000 0.533 42 R N 0.351 120.858 120.500 0.012 0.000 2.641 42 R HA 0.380 4.719 4.340 -0.001 0.000 0.269 42 R C 0.723 177.023 176.300 0.001 0.000 1.074 42 R CA 0.105 56.212 56.100 0.011 0.000 1.133 42 R CB 0.459 30.767 30.300 0.013 0.000 1.029 42 R HN 0.445 nan 8.270 nan 0.000 0.488 43 N N 0.140 118.840 118.700 0.000 0.000 2.538 43 N HA -0.008 4.732 4.740 -0.001 0.000 0.292 43 N C 0.592 176.098 175.510 -0.007 0.000 1.262 43 N CA -0.666 52.380 53.050 -0.006 0.000 0.976 43 N CB 0.676 39.159 38.487 -0.007 0.000 1.161 43 N HN 0.583 nan 8.380 nan 0.000 0.598 44 N N 0.435 119.129 118.700 -0.010 0.000 2.331 44 N HA -0.110 4.630 4.740 -0.001 0.000 0.180 44 N C 0.208 175.715 175.510 -0.005 0.000 1.019 44 N CA 1.303 54.348 53.050 -0.009 0.000 0.881 44 N CB -0.460 38.020 38.487 -0.012 0.000 0.972 44 N HN 0.453 nan 8.380 nan 0.000 0.435 45 N N -0.685 118.012 118.700 -0.004 0.000 2.236 45 N HA 0.155 4.895 4.740 -0.001 0.000 0.196 45 N C 0.802 176.314 175.510 0.004 0.000 1.114 45 N CA 0.799 53.848 53.050 -0.000 0.000 0.859 45 N CB 0.937 39.424 38.487 -0.000 0.000 0.982 45 N HN 0.536 nan 8.380 nan 0.000 0.493 46 G N 1.128 109.931 108.800 0.004 0.000 2.179 46 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.220 46 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.220 46 G C 0.090 174.998 174.900 0.014 0.000 0.990 46 G CA -0.445 44.660 45.100 0.008 0.000 0.646 46 G HN 0.274 nan 8.290 nan 0.000 0.517 47 R N 0.070 120.580 120.500 0.017 0.000 2.441 47 R HA 0.552 4.892 4.340 -0.001 0.000 0.284 47 R C 0.763 177.081 176.300 0.030 0.000 1.070 47 R CA -0.633 55.484 56.100 0.028 0.000 1.047 47 R CB 0.901 31.223 30.300 0.037 0.000 1.016 47 R HN 0.284 nan 8.270 nan 0.000 0.477 48 I N 3.035 123.630 120.570 0.043 0.000 2.671 48 I HA -0.148 4.022 4.170 -0.001 0.000 0.285 48 I C 1.764 177.917 176.117 0.060 0.000 1.148 48 I CA 0.424 61.752 61.300 0.048 0.000 1.386 48 I CB 0.535 38.571 38.000 0.059 0.000 1.406 48 I HN 0.853 nan 8.210 nan 0.000 0.540 49 T N 0.625 115.198 114.554 0.031 0.000 2.937 49 T HA -0.002 4.347 4.350 -0.001 0.000 0.260 49 T C 0.835 175.556 174.700 0.034 0.000 1.051 49 T CA 0.514 62.622 62.100 0.013 0.000 1.141 49 T CB 0.020 68.868 68.868 -0.033 0.000 0.879 49 T HN 0.502 nan 8.240 nan 0.000 0.459 50 T N 2.662 117.228 114.554 0.020 0.000 2.815 50 T HA 0.503 4.853 4.350 -0.001 0.000 0.289 50 T C -0.341 174.338 174.700 -0.035 0.000 1.000 50 T CA -0.791 61.309 62.100 0.000 0.000 0.958 50 T CB 1.830 70.680 68.868 -0.030 0.000 0.944 50 T HN 0.233 nan 8.240 nan 0.000 0.442 51 R N 1.318 121.759 120.500 -0.098 0.000 2.637 51 R HA 0.397 4.736 4.340 -0.001 0.000 0.269 51 R C 0.230 176.296 176.300 -0.390 0.000 1.089 51 R CA -0.499 55.502 56.100 -0.164 0.000 1.177 51 R CB 0.243 30.454 30.300 -0.148 0.000 1.091 51 R HN 0.962 nan 8.270 nan 0.000 0.540 52 H N -1.528 117.564 119.070 0.038 0.000 3.088 52 H HA -0.110 4.446 4.556 -0.000 0.000 0.236 52 H C -0.656 174.692 175.328 0.033 0.000 1.218 52 H CA 0.060 56.124 56.048 0.027 0.000 1.103 52 H CB -1.450 28.324 29.762 0.020 0.000 1.222 52 H HN 0.402 nan 8.280 nan 0.000 0.325 53 I N 0.972 121.599 120.570 0.094 0.000 2.474 53 I HA 0.597 4.767 4.170 -0.001 0.000 0.294 53 I C 0.609 176.767 176.117 0.068 0.000 1.005 53 I CA -0.123 61.217 61.300 0.067 0.000 1.113 53 I CB 2.187 40.209 38.000 0.037 0.000 1.289 53 I HN 0.356 nan 8.210 nan 0.000 0.436 54 G N 3.447 112.289 108.800 0.069 0.000 2.661 54 G HA2 0.431 4.391 3.960 -0.001 0.000 0.262 54 G HA3 0.431 4.391 3.960 -0.001 0.000 0.262 54 G C -0.518 174.428 174.900 0.078 0.000 1.310 54 G CA -0.231 44.908 45.100 0.066 0.000 1.160 54 G HN 1.160 nan 8.290 nan 0.000 0.598 55 G N 0.222 109.073 108.800 0.085 0.000 2.401 55 G HA2 0.784 4.744 3.960 -0.001 0.000 0.068 55 G HA3 0.784 4.744 3.960 -0.001 0.000 0.068 55 G C 1.091 176.062 174.900 0.117 0.000 0.911 55 G CA 1.748 46.914 45.100 0.110 0.000 1.242 55 G HN 2.838 nan 8.290 nan 0.000 0.504 56 G N -0.981 107.912 108.800 0.154 0.000 2.801 56 G HA2 0.150 4.110 3.960 -0.001 0.000 0.686 56 G HA3 0.150 4.110 3.960 -0.001 0.000 0.686 56 G C 0.264 175.270 174.900 0.177 0.000 1.507 56 G CA 0.998 46.194 45.100 0.161 0.000 0.980 56 G HN 2.035 nan 8.290 nan 0.000 0.589 57 H N 0.946 120.043 119.070 0.045 0.000 2.355 57 H HA 0.243 4.798 4.556 -0.001 0.000 0.303 57 H C 1.957 177.275 175.328 -0.018 0.000 1.061 57 H CA 2.523 58.559 56.048 -0.021 0.000 1.368 57 H CB 0.200 29.896 29.762 -0.109 0.000 1.412 57 H HN 0.579 nan 8.280 nan 0.000 0.523 58 K N -1.453 118.945 120.400 -0.004 0.000 3.114 58 K HA 0.099 4.418 4.320 -0.001 0.000 0.265 58 K C -0.964 175.640 176.600 0.006 0.000 2.535 58 K CA 0.769 56.993 56.287 -0.104 0.000 1.519 58 K CB 0.365 32.714 32.500 -0.251 0.000 2.789 58 K HN 0.313 nan 8.250 nan 0.000 0.450 59 Q N -0.865 118.965 119.800 0.050 0.000 3.241 59 Q HA 0.083 4.422 4.340 -0.001 0.000 0.025 59 Q C -1.329 174.711 176.000 0.067 0.000 1.713 59 Q CA 1.278 57.130 55.803 0.082 0.000 0.238 59 Q CB -1.067 27.728 28.738 0.096 0.000 0.597 59 Q HN 0.565 nan 8.270 nan 0.000 0.322 60 A N 1.511 124.385 122.820 0.089 0.000 2.437 60 A HA 0.626 4.946 4.320 -0.001 0.000 0.293 60 A C -1.743 175.937 177.584 0.161 0.000 1.038 60 A CA -0.634 51.464 52.037 0.101 0.000 0.708 60 A CB 0.885 19.925 19.000 0.067 0.000 1.251 60 A HN 0.627 nan 8.150 nan 0.000 0.409 61 Y N 2.328 122.647 120.300 0.032 0.000 2.788 61 Y HA 0.295 4.844 4.550 -0.001 0.000 0.341 61 Y C 0.687 176.618 175.900 0.051 0.000 1.258 61 Y CA 0.858 58.980 58.100 0.037 0.000 1.503 61 Y CB 0.411 38.893 38.460 0.036 0.000 1.325 61 Y HN 0.666 nan 8.280 nan 0.000 0.614 62 R N 6.029 126.260 120.500 -0.447 0.000 2.744 62 R HA 0.622 4.961 4.340 -0.001 0.000 0.279 62 R C -1.537 174.235 176.300 -0.879 0.000 0.977 62 R CA -1.036 54.834 56.100 -0.383 0.000 0.906 62 R CB 2.064 32.187 30.300 -0.294 0.000 1.197 62 R HN 0.647 nan 8.270 nan 0.000 0.463 63 I N 2.889 123.215 120.570 -0.407 0.000 2.468 63 I HA 0.287 4.457 4.170 -0.001 0.000 0.285 63 I C -0.163 175.875 176.117 -0.131 0.000 1.039 63 I CA -1.016 60.040 61.300 -0.406 0.000 1.074 63 I CB 1.992 39.892 38.000 -0.166 0.000 1.228 63 I HN 0.313 nan 8.210 nan 0.000 0.436 64 V N 1.735 121.529 119.914 -0.200 0.000 2.881 64 V HA 0.655 4.775 4.120 -0.001 0.000 0.316 64 V C -0.762 175.039 176.094 -0.490 0.000 1.070 64 V CA -0.599 61.518 62.300 -0.305 0.000 0.976 64 V CB 2.403 33.992 31.823 -0.390 0.000 1.038 64 V HN 0.580 nan 8.190 nan 0.000 0.446 65 D N 1.878 121.900 120.400 -0.631 0.000 2.542 65 D HA 0.406 5.046 4.640 -0.001 0.000 0.252 65 D C -0.702 175.266 176.300 -0.553 0.000 1.222 65 D CA 0.012 53.756 54.000 -0.427 0.000 0.895 65 D CB 1.841 42.531 40.800 -0.183 0.000 1.207 65 D HN 0.592 nan 8.370 nan 0.000 0.558 66 F N 0.757 120.735 119.950 0.046 0.000 2.678 66 F HA 0.184 4.711 4.527 -0.001 0.000 0.305 66 F C 2.103 177.919 175.800 0.026 0.000 1.090 66 F CA -0.283 57.739 58.000 0.036 0.000 1.272 66 F CB 0.627 39.645 39.000 0.030 0.000 1.060 66 F HN -0.049 nan 8.300 nan 0.000 0.576 67 K N 0.316 120.791 120.400 0.125 0.000 2.021 67 K HA 0.051 4.370 4.320 -0.001 0.000 0.205 67 K C 0.199 176.835 176.600 0.060 0.000 1.047 67 K CA 0.451 56.789 56.287 0.084 0.000 0.943 67 K CB 0.027 32.551 32.500 0.041 0.000 0.725 67 K HN -0.149 nan 8.250 nan 0.000 0.439 68 R N 0.960 121.484 120.500 0.041 0.000 2.983 68 R HA -0.131 4.209 4.340 -0.001 0.000 0.272 68 R C -0.723 175.597 176.300 0.034 0.000 0.926 68 R CA 0.419 56.551 56.100 0.054 0.000 0.667 68 R CB -2.865 27.480 30.300 0.075 0.000 1.540 68 R HN 0.549 nan 8.270 nan 0.000 0.467 69 N N -0.175 118.525 118.700 0.001 0.000 2.325 69 N HA -0.041 4.699 4.740 -0.001 0.000 0.182 69 N C 0.440 175.946 175.510 -0.007 0.000 1.088 69 N CA -0.085 52.962 53.050 -0.005 0.000 0.879 69 N CB 0.295 38.770 38.487 -0.019 0.000 0.983 69 N HN 0.245 nan 8.380 nan 0.000 0.471 70 K N 1.023 121.417 120.400 -0.010 0.000 2.144 70 K HA 0.163 4.483 4.320 -0.001 0.000 0.270 70 K C -0.506 176.135 176.600 0.068 0.000 1.005 70 K CA 0.196 56.490 56.287 0.012 0.000 0.932 70 K CB 0.786 33.275 32.500 -0.018 0.000 1.021 70 K HN -0.083 nan 8.250 nan 0.000 0.462 71 D N 2.233 122.669 120.400 0.059 0.000 2.530 71 D HA 0.106 4.746 4.640 -0.001 0.000 0.290 71 D C 0.316 176.643 176.300 0.045 0.000 1.398 71 D CA -0.005 54.026 54.000 0.051 0.000 0.848 71 D CB 0.863 41.682 40.800 0.031 0.000 1.279 71 D HN 0.672 nan 8.370 nan 0.000 0.483 72 G N 0.932 109.764 108.800 0.053 0.000 2.928 72 G HA2 0.319 4.278 3.960 -0.001 0.000 0.163 72 G HA3 0.319 4.278 3.960 -0.001 0.000 0.163 72 G C 0.516 175.450 174.900 0.058 0.000 1.573 72 G CA -0.342 44.785 45.100 0.045 0.000 1.084 72 G HN -0.051 nan 8.290 nan 0.000 0.569 73 I N 2.868 123.472 120.570 0.058 0.000 2.775 73 I HA 0.110 4.279 4.170 -0.001 0.000 0.290 73 I C -1.575 174.577 176.117 0.059 0.000 1.203 73 I CA -1.994 59.335 61.300 0.047 0.000 1.433 73 I CB -0.049 37.979 38.000 0.047 0.000 1.354 73 I HN 0.221 nan 8.210 nan 0.000 0.579 74 P HA 0.430 nan 4.420 nan 0.000 0.278 74 P C -0.902 176.308 177.300 -0.151 0.000 1.266 74 P CA -0.404 62.655 63.100 -0.068 0.000 0.807 74 P CB 1.695 33.359 31.700 -0.060 0.000 1.094 75 A N 0.101 122.715 122.820 -0.345 0.000 2.392 75 A HA 0.842 5.162 4.320 -0.001 0.000 0.283 75 A C -0.416 177.004 177.584 -0.273 0.000 1.197 75 A CA -0.523 51.238 52.037 -0.460 0.000 0.895 75 A CB 1.131 19.467 19.000 -1.108 0.000 1.400 75 A HN 0.450 nan 8.150 nan 0.000 0.461 76 V N -3.233 116.545 119.914 -0.226 0.000 3.147 76 V HA 0.729 4.848 4.120 -0.001 0.000 0.306 76 V C -0.745 175.283 176.094 -0.109 0.000 1.209 76 V CA -0.860 61.361 62.300 -0.133 0.000 1.023 76 V CB 1.079 32.851 31.823 -0.085 0.000 1.059 76 V HN 0.746 nan 8.190 nan 0.000 0.435 77 V N 1.533 121.408 119.914 -0.065 0.000 2.465 77 V HA 0.408 4.528 4.120 -0.001 0.000 0.279 77 V C 0.995 177.079 176.094 -0.016 0.000 1.045 77 V CA 0.545 62.828 62.300 -0.029 0.000 0.938 77 V CB 1.117 32.935 31.823 -0.008 0.000 0.986 77 V HN 1.166 nan 8.190 nan 0.000 0.467 78 E N 4.282 124.481 120.200 -0.003 0.000 2.256 78 E HA 0.222 4.571 4.350 -0.001 0.000 0.198 78 E C 0.555 177.186 176.600 0.053 0.000 0.908 78 E CA 0.046 56.445 56.400 -0.001 0.000 0.915 78 E CB 0.700 30.377 29.700 -0.037 0.000 0.890 78 E HN 0.673 nan 8.360 nan 0.000 0.484 79 R N -0.133 120.426 120.500 0.098 0.000 2.836 79 R HA 0.557 4.896 4.340 -0.001 0.000 0.269 79 R C -1.112 175.290 176.300 0.170 0.000 1.010 79 R CA -0.755 55.469 56.100 0.206 0.000 0.930 79 R CB 1.766 32.184 30.300 0.196 0.000 1.218 79 R HN -0.018 nan 8.270 nan 0.000 0.473 80 L N 1.918 123.284 121.223 0.238 0.000 2.442 80 L HA 0.396 4.736 4.340 -0.001 0.000 0.261 80 L C -0.461 176.456 176.870 0.079 0.000 1.000 80 L CA -0.313 54.615 54.840 0.148 0.000 0.882 80 L CB 1.576 43.727 42.059 0.152 0.000 1.207 80 L HN 0.485 nan 8.230 nan 0.000 0.443 81 E N 1.114 121.331 120.200 0.028 0.000 2.232 81 E HA 0.257 4.607 4.350 -0.001 0.000 0.265 81 E C -1.187 175.433 176.600 0.033 0.000 1.001 81 E CA -0.964 55.433 56.400 -0.004 0.000 0.870 81 E CB 2.356 32.055 29.700 -0.002 0.000 1.175 81 E HN 0.303 nan 8.360 nan 0.000 0.407 82 Y N 1.401 121.659 120.300 -0.069 0.000 2.511 82 Y HA -0.029 4.521 4.550 -0.001 0.000 0.332 82 Y C -0.139 175.713 175.900 -0.080 0.000 1.177 82 Y CA 0.365 58.433 58.100 -0.053 0.000 1.422 82 Y CB 0.613 39.048 38.460 -0.041 0.000 1.271 82 Y HN 0.345 nan 8.280 nan 0.000 0.550 83 D N 7.885 128.073 120.400 -0.353 0.000 2.414 83 D HA 0.297 4.936 4.640 -0.001 0.000 0.232 83 D C -2.316 173.837 176.300 -0.246 0.000 1.070 83 D CA -2.424 51.429 54.000 -0.245 0.000 0.839 83 D CB 1.661 42.315 40.800 -0.242 0.000 1.079 83 D HN 0.339 nan 8.370 nan 0.000 0.521 84 P HA 0.200 nan 4.420 nan 0.000 0.274 84 P C -0.024 177.309 177.300 0.056 0.000 1.352 84 P CA 0.082 63.273 63.100 0.151 0.000 0.947 84 P CB 0.519 32.360 31.700 0.234 0.000 1.437 85 N N 0.663 119.357 118.700 -0.010 0.000 2.368 85 N HA 0.005 4.745 4.740 -0.001 0.000 0.178 85 N C 0.998 176.511 175.510 0.006 0.000 1.021 85 N CA 0.452 53.518 53.050 0.027 0.000 0.875 85 N CB 0.078 38.590 38.487 0.040 0.000 1.020 85 N HN 0.183 nan 8.380 nan 0.000 0.433 86 R N -1.055 119.409 120.500 -0.059 0.000 2.781 86 R HA 0.395 4.735 4.340 -0.001 0.000 0.268 86 R C 0.235 176.420 176.300 -0.192 0.000 1.047 86 R CA -0.429 55.612 56.100 -0.097 0.000 0.925 86 R CB 0.651 30.918 30.300 -0.055 0.000 1.246 86 R HN -0.046 nan 8.270 nan 0.000 0.456 87 S N 0.178 115.716 115.700 -0.270 0.000 2.383 87 S HA -0.021 4.449 4.470 -0.001 0.000 0.227 87 S C 1.303 175.765 174.600 -0.230 0.000 1.026 87 S CA 0.481 58.419 58.200 -0.436 0.000 0.981 87 S CB -0.469 62.472 63.200 -0.432 0.000 0.818 87 S HN 0.758 nan 8.310 nan 0.000 0.472 88 A N 2.228 124.969 122.820 -0.132 0.000 2.409 88 A HA 0.422 4.742 4.320 -0.001 0.000 0.246 88 A C 0.366 177.890 177.584 -0.101 0.000 1.099 88 A CA -0.196 51.796 52.037 -0.076 0.000 0.789 88 A CB -0.412 18.573 19.000 -0.026 0.000 1.053 88 A HN 0.515 nan 8.150 nan 0.000 0.503 89 N N -1.236 117.426 118.700 -0.065 0.000 2.513 89 N HA 0.538 5.278 4.740 -0.001 0.000 0.274 89 N C -0.625 174.849 175.510 -0.060 0.000 1.189 89 N CA -0.129 52.879 53.050 -0.070 0.000 0.975 89 N CB 0.662 39.130 38.487 -0.032 0.000 1.157 89 N HN 0.585 nan 8.380 nan 0.000 0.465 90 I N 0.448 120.969 120.570 -0.082 0.000 3.108 90 I HA 0.784 4.953 4.170 -0.001 0.000 0.312 90 I C -1.386 174.721 176.117 -0.017 0.000 1.095 90 I CA -0.896 60.351 61.300 -0.088 0.000 1.000 90 I CB 1.792 39.641 38.000 -0.251 0.000 1.229 90 I HN 0.639 nan 8.210 nan 0.000 0.454 91 A N 4.837 127.700 122.820 0.072 0.000 2.513 91 A HA 0.501 4.821 4.320 -0.001 0.000 0.296 91 A C -1.587 176.173 177.584 0.293 0.000 1.052 91 A CA -0.497 51.624 52.037 0.141 0.000 0.714 91 A CB 1.191 20.248 19.000 0.095 0.000 1.279 91 A HN 0.571 nan 8.150 nan 0.000 0.397 92 L N 2.589 124.018 121.223 0.342 0.000 2.559 92 L HA 0.396 4.736 4.340 -0.001 0.000 0.274 92 L C -0.274 176.625 176.870 0.048 0.000 1.205 92 L CA 0.821 55.755 54.840 0.157 0.000 0.907 92 L CB 0.531 42.621 42.059 0.051 0.000 1.153 92 L HN 0.475 nan 8.230 nan 0.000 0.490 93 V N 6.234 126.152 119.914 0.008 0.000 2.555 93 V HA 0.461 4.581 4.120 -0.001 0.000 0.302 93 V C -0.478 175.621 176.094 0.008 0.000 1.038 93 V CA -0.861 61.438 62.300 -0.002 0.000 0.887 93 V CB 1.670 33.503 31.823 0.015 0.000 0.991 93 V HN 0.648 nan 8.190 nan 0.000 0.434 94 L N 5.116 126.327 121.223 -0.019 0.000 2.333 94 L HA 0.593 4.933 4.340 -0.001 0.000 0.280 94 L C -0.844 176.065 176.870 0.065 0.000 1.004 94 L CA -0.163 54.689 54.840 0.021 0.000 0.820 94 L CB 1.033 43.062 42.059 -0.051 0.000 1.247 94 L HN 0.567 nan 8.230 nan 0.000 0.416 95 Y N 3.150 123.404 120.300 -0.077 0.000 2.298 95 Y HA 0.283 4.832 4.550 -0.001 0.000 0.329 95 Y C 0.794 176.667 175.900 -0.046 0.000 1.293 95 Y CA -0.495 57.574 58.100 -0.052 0.000 1.388 95 Y CB 0.996 39.427 38.460 -0.048 0.000 1.309 95 Y HN 0.473 nan 8.280 nan 0.000 0.544 96 K N 1.417 121.887 120.400 0.118 0.000 3.041 96 K HA 0.067 4.387 4.320 -0.001 0.000 0.243 96 K C -0.811 175.833 176.600 0.073 0.000 1.167 96 K CA 0.276 56.597 56.287 0.056 0.000 1.235 96 K CB 0.036 32.545 32.500 0.017 0.000 1.205 96 K HN 0.634 nan 8.250 nan 0.000 0.448 97 D N -1.182 119.275 120.400 0.095 0.000 2.292 97 D HA 0.043 4.683 4.640 -0.001 0.000 0.322 97 D C 1.013 177.330 176.300 0.027 0.000 1.087 97 D CA 0.539 54.574 54.000 0.059 0.000 0.857 97 D CB 1.384 42.226 40.800 0.070 0.000 1.445 97 D HN 0.347 nan 8.370 nan 0.000 0.528 98 G N 2.378 111.203 108.800 0.041 0.000 2.176 98 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.232 98 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.232 98 G C 0.130 175.018 174.900 -0.021 0.000 0.986 98 G CA 0.251 45.357 45.100 0.009 0.000 0.643 98 G HN 0.310 nan 8.290 nan 0.000 0.522 99 E N 0.254 120.424 120.200 -0.049 0.000 2.349 99 E HA 0.672 5.022 4.350 -0.001 0.000 0.265 99 E C 0.279 176.790 176.600 -0.148 0.000 1.064 99 E CA -0.672 55.619 56.400 -0.181 0.000 0.886 99 E CB 0.497 29.936 29.700 -0.435 0.000 1.036 99 E HN 0.330 nan 8.360 nan 0.000 0.413 100 R N 2.755 123.147 120.500 -0.181 0.000 2.538 100 R HA 0.503 4.843 4.340 -0.001 0.000 0.292 100 R C -0.878 175.300 176.300 -0.204 0.000 1.008 100 R CA -0.676 55.321 56.100 -0.171 0.000 0.896 100 R CB 1.836 31.962 30.300 -0.291 0.000 1.187 100 R HN 0.542 nan 8.270 nan 0.000 0.440 101 R N 1.781 122.172 120.500 -0.181 0.000 2.663 101 R HA 0.351 4.691 4.340 -0.001 0.000 0.267 101 R C -1.578 174.645 176.300 -0.127 0.000 1.038 101 R CA -0.885 55.123 56.100 -0.155 0.000 0.886 101 R CB 1.588 31.842 30.300 -0.076 0.000 1.249 101 R HN 0.357 nan 8.270 nan 0.000 0.463 102 Y N 1.737 122.002 120.300 -0.058 0.000 2.457 102 Y HA 0.669 5.219 4.550 -0.000 0.000 0.333 102 Y C 0.393 176.235 175.900 -0.095 0.000 1.119 102 Y CA -0.920 57.143 58.100 -0.063 0.000 1.143 102 Y CB 1.618 40.021 38.460 -0.095 0.000 1.230 102 Y HN 0.457 nan 8.280 nan 0.000 0.469 103 I N -0.576 120.082 120.570 0.147 0.000 2.802 103 I HA 0.361 4.531 4.170 -0.001 0.000 0.298 103 I C -0.241 175.941 176.117 0.109 0.000 1.176 103 I CA -0.945 60.408 61.300 0.088 0.000 1.025 103 I CB 2.150 40.219 38.000 0.116 0.000 1.243 103 I HN 0.548 nan 8.210 nan 0.000 0.424 104 L N 3.614 124.935 121.223 0.163 0.000 2.079 104 L HA 0.095 4.434 4.340 -0.001 0.000 0.210 104 L C 1.262 178.189 176.870 0.095 0.000 1.081 104 L CA 1.536 56.457 54.840 0.135 0.000 0.752 104 L CB -0.967 41.200 42.059 0.180 0.000 0.896 104 L HN 1.067 nan 8.230 nan 0.000 0.433 105 A N -1.638 121.268 122.820 0.143 0.000 2.449 105 A HA -0.062 4.258 4.320 -0.001 0.000 0.686 105 A C -2.511 175.090 177.584 0.029 0.000 0.150 105 A CA -0.476 51.624 52.037 0.104 0.000 0.035 105 A CB -2.045 16.994 19.000 0.064 0.000 3.971 105 A HN 0.152 nan 8.150 nan 0.000 0.548 106 P HA 0.616 nan 4.420 nan 0.000 0.317 106 P C -0.706 176.551 177.300 -0.071 0.000 1.307 106 P CA -0.187 62.864 63.100 -0.082 0.000 0.749 106 P CB 0.575 32.275 31.700 -0.001 0.000 1.377 107 K N -0.639 119.717 120.400 -0.074 0.000 2.425 107 K HA 0.592 4.912 4.320 -0.001 0.000 0.259 107 K C -0.799 175.779 176.600 -0.037 0.000 0.978 107 K CA -0.178 56.078 56.287 -0.051 0.000 0.883 107 K CB -0.211 32.251 32.500 -0.063 0.000 1.110 107 K HN 0.810 nan 8.250 nan 0.000 0.436 108 G N 3.851 112.639 108.800 -0.020 0.000 3.224 108 G HA2 0.018 3.978 3.960 -0.001 0.000 0.684 108 G HA3 0.018 3.978 3.960 -0.001 0.000 0.684 108 G C -1.495 173.399 174.900 -0.009 0.000 1.180 108 G CA -0.638 44.453 45.100 -0.015 0.000 1.099 108 G HN 0.474 nan 8.290 nan 0.000 0.476 109 L N 1.421 122.643 121.223 -0.003 0.000 2.465 109 L HA 0.818 5.157 4.340 -0.001 0.000 0.257 109 L C 0.666 177.536 176.870 0.001 0.000 0.988 109 L CA -0.792 54.050 54.840 0.003 0.000 0.827 109 L CB 2.563 44.629 42.059 0.013 0.000 1.397 109 L HN 0.818 nan 8.230 nan 0.000 0.410 110 K N 0.706 121.106 120.400 0.001 0.000 2.612 110 K HA 0.440 4.760 4.320 -0.001 0.000 0.199 110 K C 0.130 176.725 176.600 -0.008 0.000 1.520 110 K CA 0.253 56.536 56.287 -0.006 0.000 1.039 110 K CB 1.060 33.553 32.500 -0.011 0.000 1.286 110 K HN 0.657 nan 8.250 nan 0.000 0.622 111 A N 0.715 123.537 122.820 0.003 0.000 2.303 111 A HA 0.074 4.394 4.320 -0.001 0.000 0.286 111 A C 0.833 178.409 177.584 -0.012 0.000 1.429 111 A CA 1.164 53.204 52.037 0.006 0.000 0.738 111 A CB -1.916 17.090 19.000 0.010 0.000 1.149 111 A HN 1.285 nan 8.150 nan 0.000 0.364 112 G N 0.078 108.867 108.800 -0.018 0.000 4.541 112 G HA2 0.309 4.269 3.960 -0.001 0.000 0.221 112 G HA3 0.309 4.269 3.960 -0.001 0.000 0.221 112 G C -0.505 174.375 174.900 -0.034 0.000 0.774 112 G CA 0.301 45.383 45.100 -0.029 0.000 1.044 112 G HN 0.724 nan 8.290 nan 0.000 0.768 113 D N 2.076 122.458 120.400 -0.029 0.000 2.425 113 D HA 0.393 5.032 4.640 -0.001 0.000 0.247 113 D C 0.448 176.718 176.300 -0.050 0.000 1.147 113 D CA 0.348 54.329 54.000 -0.030 0.000 0.879 113 D CB 0.823 41.613 40.800 -0.017 0.000 1.179 113 D HN -0.033 nan 8.370 nan 0.000 0.456 114 Q N 1.820 121.590 119.800 -0.049 0.000 2.304 114 Q HA 0.264 4.604 4.340 -0.001 0.000 0.260 114 Q C -0.169 175.784 176.000 -0.078 0.000 0.965 114 Q CA -0.011 55.750 55.803 -0.070 0.000 0.898 114 Q CB 1.273 29.980 28.738 -0.052 0.000 1.196 114 Q HN 0.425 nan 8.270 nan 0.000 0.402 115 I N 2.204 122.695 120.570 -0.132 0.000 2.474 115 I HA 0.382 4.552 4.170 -0.001 0.000 0.294 115 I C -0.097 175.934 176.117 -0.143 0.000 1.005 115 I CA -0.760 60.459 61.300 -0.135 0.000 1.113 115 I CB 1.721 39.595 38.000 -0.209 0.000 1.289 115 I HN 0.505 nan 8.210 nan 0.000 0.436 116 Q N 3.218 122.974 119.800 -0.073 0.000 2.418 116 Q HA 0.610 4.950 4.340 -0.001 0.000 0.282 116 Q C -1.763 174.235 176.000 -0.003 0.000 1.044 116 Q CA -0.435 55.343 55.803 -0.043 0.000 0.813 116 Q CB 2.436 31.156 28.738 -0.030 0.000 1.428 116 Q HN 0.641 nan 8.270 nan 0.000 0.402 117 S N 0.631 116.347 115.700 0.025 0.000 2.521 117 S HA 1.020 5.490 4.470 -0.001 0.000 0.295 117 S C -0.836 173.781 174.600 0.029 0.000 1.098 117 S CA -0.053 58.169 58.200 0.036 0.000 0.999 117 S CB 1.687 64.928 63.200 0.067 0.000 1.034 117 S HN 0.870 nan 8.310 nan 0.000 0.483 118 G N -0.051 108.760 108.800 0.019 0.000 2.488 118 G HA2 0.439 4.399 3.960 -0.001 0.000 0.301 118 G HA3 0.439 4.399 3.960 -0.001 0.000 0.301 118 G C -0.020 174.885 174.900 0.009 0.000 1.339 118 G CA -0.108 45.001 45.100 0.014 0.000 0.803 118 G HN 0.963 nan 8.290 nan 0.000 0.482 119 V N -2.407 117.511 119.914 0.006 0.000 3.647 119 V HA 0.326 4.446 4.120 -0.001 0.000 0.279 119 V C 0.818 176.913 176.094 0.002 0.000 1.314 119 V CA 1.631 63.933 62.300 0.003 0.000 1.125 119 V CB -0.261 31.563 31.823 0.002 0.000 0.907 119 V HN 0.674 nan 8.190 nan 0.000 0.434 120 D N -0.737 119.665 120.400 0.002 0.000 2.186 120 D HA 0.510 5.150 4.640 -0.001 0.000 0.316 120 D C 1.222 177.523 176.300 0.001 0.000 1.071 120 D CA 0.511 54.511 54.000 0.001 0.000 0.869 120 D CB 0.369 41.169 40.800 0.001 0.000 1.623 120 D HN 0.681 nan 8.370 nan 0.000 0.531 121 A N 1.338 124.159 122.820 0.002 0.000 5.754 121 A HA -0.050 4.269 4.320 -0.001 0.000 0.334 121 A C 1.826 179.409 177.584 -0.002 0.000 1.792 121 A CA 2.129 54.167 52.037 0.001 0.000 0.815 121 A CB -1.503 17.497 19.000 0.001 0.000 1.351 121 A HN 0.998 nan 8.150 nan 0.000 0.418 122 A N -1.666 121.151 122.820 -0.005 0.000 2.147 122 A HA 0.533 4.853 4.320 -0.001 0.000 0.211 122 A C 1.281 178.862 177.584 -0.005 0.000 1.160 122 A CA 1.110 53.143 52.037 -0.007 0.000 0.781 122 A CB -0.274 18.718 19.000 -0.013 0.000 0.842 122 A HN 2.284 nan 8.150 nan 0.000 0.475 123 I N -0.501 120.068 120.570 -0.003 0.000 6.945 123 I HA -0.272 3.898 4.170 -0.001 0.000 0.126 123 I C -0.750 175.367 176.117 -0.000 0.000 1.748 123 I CA 0.800 62.099 61.300 -0.001 0.000 2.254 123 I CB -0.906 37.094 38.000 -0.001 0.000 3.408 123 I HN 0.373 nan 8.210 nan 0.000 0.230 124 K N 3.817 124.217 120.400 0.001 0.000 2.509 124 K HA 0.577 4.896 4.320 -0.001 0.000 0.266 124 K C -2.557 174.051 176.600 0.012 0.000 0.987 124 K CA -1.715 54.574 56.287 0.003 0.000 0.868 124 K CB 1.648 34.147 32.500 -0.002 0.000 1.421 124 K HN -0.125 nan 8.250 nan 0.000 0.444 125 P HA -0.173 nan 4.420 nan 0.000 0.264 125 P C 0.480 177.808 177.300 0.048 0.000 1.156 125 P CA 1.640 64.763 63.100 0.038 0.000 0.756 125 P CB 0.179 31.889 31.700 0.017 0.000 0.764 126 G N 1.774 110.634 108.800 0.100 0.000 2.176 126 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.253 126 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.253 126 G C -0.121 174.807 174.900 0.048 0.000 0.979 126 G CA -0.077 45.077 45.100 0.091 0.000 0.641 126 G HN 0.646 nan 8.290 nan 0.000 0.530 127 N N -0.074 118.642 118.700 0.026 0.000 2.238 127 N HA 0.634 5.373 4.740 -0.001 0.000 0.302 127 N C -0.511 174.993 175.510 -0.010 0.000 1.072 127 N CA -0.512 52.539 53.050 0.003 0.000 0.792 127 N CB 1.698 40.184 38.487 -0.003 0.000 1.425 127 N HN 0.077 nan 8.380 nan 0.000 0.478 128 T N 1.490 116.039 114.554 -0.008 0.000 2.928 128 T HA 0.738 5.087 4.350 -0.001 0.000 0.284 128 T C -0.209 174.489 174.700 -0.004 0.000 1.008 128 T CA -0.534 61.558 62.100 -0.013 0.000 1.057 128 T CB 0.346 69.218 68.868 0.006 0.000 1.018 128 T HN 0.471 nan 8.240 nan 0.000 0.493 129 L N -0.707 120.512 121.223 -0.008 0.000 2.892 129 L HA 0.716 5.056 4.340 -0.001 0.000 0.269 129 L C -3.273 173.594 176.870 -0.005 0.000 1.058 129 L CA -2.747 52.092 54.840 -0.002 0.000 0.923 129 L CB 1.135 43.192 42.059 -0.003 0.000 1.518 129 L HN 0.255 nan 8.230 nan 0.000 0.402 130 P HA 0.383 nan 4.420 nan 0.000 0.286 130 P C -0.945 176.350 177.300 -0.008 0.000 1.269 130 P CA 0.017 63.113 63.100 -0.008 0.000 0.787 130 P CB 0.867 32.562 31.700 -0.009 0.000 0.920 131 M N 4.841 124.435 119.600 -0.009 0.000 2.455 131 M HA 0.165 4.644 4.480 -0.001 0.000 0.331 131 M C 0.886 177.183 176.300 -0.007 0.000 1.481 131 M CA 0.656 55.953 55.300 -0.004 0.000 1.362 131 M CB -0.205 32.395 32.600 0.001 0.000 1.564 131 M HN 0.383 nan 8.290 nan 0.000 0.458 132 R N 0.162 120.659 120.500 -0.005 0.000 2.361 132 R HA 0.204 4.543 4.340 -0.001 0.000 0.233 132 R C -0.167 176.132 176.300 -0.002 0.000 0.668 132 R CA -0.233 55.864 56.100 -0.006 0.000 0.890 132 R CB -0.405 29.887 30.300 -0.014 0.000 1.565 132 R HN 0.501 nan 8.270 nan 0.000 0.480 133 N N 0.765 119.465 118.700 -0.000 0.000 2.113 133 N HA 0.163 4.903 4.740 -0.001 0.000 0.223 133 N C -0.162 175.350 175.510 0.003 0.000 1.310 133 N CA -0.442 52.608 53.050 0.001 0.000 0.896 133 N CB 0.818 39.304 38.487 -0.001 0.000 1.097 133 N HN 0.095 nan 8.380 nan 0.000 0.507 134 I N 0.394 120.967 120.570 0.004 0.000 2.892 134 I HA 0.260 4.429 4.170 -0.001 0.000 0.287 134 I C -2.201 173.921 176.117 0.009 0.000 1.205 134 I CA -2.245 59.060 61.300 0.007 0.000 1.409 134 I CB -0.509 37.498 38.000 0.010 0.000 1.367 134 I HN -0.091 nan 8.210 nan 0.000 0.597 135 P HA 0.285 nan 4.420 nan 0.000 0.282 135 P C -0.511 176.798 177.300 0.016 0.000 1.249 135 P CA -0.525 62.582 63.100 0.011 0.000 0.806 135 P CB 1.372 33.077 31.700 0.009 0.000 0.984 136 V N -1.179 118.746 119.914 0.017 0.000 2.843 136 V HA 0.486 4.606 4.120 -0.001 0.000 0.305 136 V C 1.313 177.420 176.094 0.023 0.000 1.065 136 V CA 0.582 62.895 62.300 0.022 0.000 1.116 136 V CB -0.397 31.440 31.823 0.022 0.000 0.968 136 V HN 1.016 nan 8.190 nan 0.000 0.487 137 G N 2.629 111.446 108.800 0.029 0.000 2.179 137 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.260 137 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.260 137 G C 0.347 175.267 174.900 0.034 0.000 0.977 137 G CA 0.512 45.632 45.100 0.033 0.000 0.641 137 G HN 2.005 nan 8.290 nan 0.000 0.533 138 S N 0.185 115.904 115.700 0.031 0.000 2.584 138 S HA 0.577 5.047 4.470 -0.001 0.000 0.270 138 S C 0.450 175.079 174.600 0.048 0.000 1.346 138 S CA 0.604 58.821 58.200 0.029 0.000 1.018 138 S CB 1.414 64.627 63.200 0.022 0.000 0.899 138 S HN 1.505 nan 8.310 nan 0.000 0.542 139 T N -0.809 113.771 114.554 0.042 0.000 2.799 139 T HA 0.646 4.996 4.350 -0.001 0.000 0.286 139 T C -0.153 174.614 174.700 0.111 0.000 0.973 139 T CA -0.746 61.402 62.100 0.079 0.000 1.035 139 T CB 0.521 69.377 68.868 -0.020 0.000 0.932 139 T HN 1.387 nan 8.240 nan 0.000 0.469 140 V N 0.714 120.731 119.914 0.171 0.000 2.851 140 V HA 0.734 4.853 4.120 -0.001 0.000 0.307 140 V C -0.996 175.219 176.094 0.201 0.000 1.129 140 V CA -1.074 61.306 62.300 0.133 0.000 0.932 140 V CB 1.767 33.626 31.823 0.060 0.000 1.024 140 V HN 1.315 nan 8.190 nan 0.000 0.426 141 H N 2.481 121.601 119.070 0.083 0.000 2.877 141 H HA 0.605 5.161 4.556 -0.001 0.000 0.347 141 H C -0.469 174.892 175.328 0.055 0.000 1.042 141 H CA -0.454 55.644 56.048 0.083 0.000 1.276 141 H CB 1.851 31.682 29.762 0.115 0.000 1.681 141 H HN 0.780 nan 8.280 nan 0.000 0.521 142 N N 1.108 119.823 118.700 0.025 0.000 2.921 142 N HA -0.144 4.596 4.740 -0.001 0.000 0.248 142 N C -0.239 175.224 175.510 -0.078 0.000 1.118 142 N CA 0.783 53.798 53.050 -0.058 0.000 0.740 142 N CB -1.956 36.545 38.487 0.024 0.000 1.091 142 N HN 0.468 nan 8.380 nan 0.000 0.553 143 V N 0.570 120.452 119.914 -0.053 0.000 3.032 143 V HA 0.128 4.248 4.120 -0.001 0.000 0.307 143 V C 1.124 177.183 176.094 -0.057 0.000 1.097 143 V CA 0.515 62.792 62.300 -0.038 0.000 1.191 143 V CB 0.807 32.623 31.823 -0.011 0.000 0.964 143 V HN 0.397 nan 8.190 nan 0.000 0.494 144 E N 3.721 123.897 120.200 -0.040 0.000 2.446 144 E HA 0.724 5.073 4.350 -0.001 0.000 0.267 144 E C -0.327 176.254 176.600 -0.032 0.000 0.955 144 E CA -0.925 55.448 56.400 -0.046 0.000 0.842 144 E CB 1.994 31.676 29.700 -0.029 0.000 1.504 144 E HN 0.557 nan 8.360 nan 0.000 0.438 145 M N -1.653 117.921 119.600 -0.043 0.000 2.204 145 M HA 0.432 4.912 4.480 -0.001 0.000 0.407 145 M C -0.861 175.407 176.300 -0.053 0.000 0.920 145 M CA -0.611 54.662 55.300 -0.045 0.000 1.037 145 M CB 0.871 33.417 32.600 -0.091 0.000 2.010 145 M HN 0.038 nan 8.290 nan 0.000 0.674 146 K N 2.384 122.760 120.400 -0.040 0.000 2.502 146 K HA 0.566 4.885 4.320 -0.001 0.000 0.254 146 K C -3.025 173.570 176.600 -0.008 0.000 0.947 146 K CA -1.493 54.780 56.287 -0.024 0.000 0.834 146 K CB 1.909 34.393 32.500 -0.025 0.000 1.112 146 K HN -0.169 nan 8.250 nan 0.000 0.427 147 P HA 0.219 nan 4.420 nan 0.000 0.279 147 P C 0.574 177.879 177.300 0.008 0.000 1.318 147 P CA 0.242 63.342 63.100 0.001 0.000 0.819 147 P CB 0.676 32.373 31.700 -0.006 0.000 0.927 148 G N 3.379 112.189 108.800 0.017 0.000 2.485 148 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.181 148 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.181 148 G C 0.983 175.903 174.900 0.033 0.000 0.999 148 G CA -0.292 44.822 45.100 0.023 0.000 0.721 148 G HN 0.472 nan 8.290 nan 0.000 0.486 149 K N 0.839 121.257 120.400 0.030 0.000 2.400 149 K HA 0.445 4.764 4.320 -0.001 0.000 0.194 149 K C 1.165 177.808 176.600 0.073 0.000 1.033 149 K CA 1.117 57.428 56.287 0.041 0.000 1.021 149 K CB 0.037 32.547 32.500 0.017 0.000 0.808 149 K HN 1.507 nan 8.250 nan 0.000 0.505 150 G N 0.087 108.931 108.800 0.075 0.000 2.721 150 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.686 150 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.686 150 G C 0.029 174.955 174.900 0.043 0.000 1.236 150 G CA -0.725 44.452 45.100 0.127 0.000 0.786 150 G HN 0.372 nan 8.290 nan 0.000 0.616 151 G N 0.435 109.230 108.800 -0.008 0.000 2.168 151 G HA2 0.448 4.408 3.960 -0.001 0.000 0.240 151 G HA3 0.448 4.408 3.960 -0.001 0.000 0.240 151 G C 0.998 175.633 174.900 -0.442 0.000 1.080 151 G CA 1.271 46.239 45.100 -0.220 0.000 0.877 151 G HN 1.754 nan 8.290 nan 0.000 0.446 152 Q N 0.948 120.573 119.800 -0.292 0.000 1.925 152 Q HA 0.118 4.457 4.340 -0.001 0.000 0.211 152 Q C 0.329 176.229 176.000 -0.166 0.000 0.698 152 Q CA -0.300 55.367 55.803 -0.228 0.000 0.840 152 Q CB 0.195 28.856 28.738 -0.128 0.000 1.218 152 Q HN 0.485 nan 8.270 nan 0.000 0.432 153 L N 1.615 122.758 121.223 -0.134 0.000 2.379 153 L HA 0.734 5.073 4.340 -0.001 0.000 0.269 153 L C 0.515 177.332 176.870 -0.089 0.000 1.084 153 L CA -0.155 54.630 54.840 -0.092 0.000 0.802 153 L CB 1.475 43.500 42.059 -0.056 0.000 1.175 153 L HN 0.297 nan 8.230 nan 0.000 0.448 154 A N 1.574 124.359 122.820 -0.058 0.000 2.996 154 A HA -0.189 4.130 4.320 -0.001 0.000 0.257 154 A C 0.252 177.822 177.584 -0.023 0.000 1.394 154 A CA 0.590 52.612 52.037 -0.026 0.000 0.820 154 A CB -1.950 17.068 19.000 0.031 0.000 1.054 154 A HN 0.769 nan 8.150 nan 0.000 0.619 155 R N 0.202 120.661 120.500 -0.067 0.000 2.278 155 R HA 0.679 5.019 4.340 -0.001 0.000 0.322 155 R C 0.076 176.357 176.300 -0.031 0.000 1.058 155 R CA 0.679 56.746 56.100 -0.056 0.000 0.991 155 R CB 1.305 31.527 30.300 -0.129 0.000 1.140 155 R HN 0.605 nan 8.270 nan 0.000 0.518 156 S N 0.787 116.480 115.700 -0.012 0.000 2.655 156 S HA 0.565 5.034 4.470 -0.001 0.000 0.266 156 S C -1.453 173.137 174.600 -0.017 0.000 1.149 156 S CA -0.630 57.554 58.200 -0.026 0.000 0.818 156 S CB 0.978 64.154 63.200 -0.039 0.000 1.130 156 S HN 0.584 nan 8.310 nan 0.000 0.476 157 A N 0.633 123.438 122.820 -0.025 0.000 2.451 157 A HA 0.526 4.846 4.320 -0.001 0.000 0.266 157 A C 1.411 178.996 177.584 0.001 0.000 1.119 157 A CA 0.656 52.689 52.037 -0.007 0.000 0.786 157 A CB -1.364 17.643 19.000 0.012 0.000 1.061 157 A HN 2.325 nan 8.150 nan 0.000 0.503 158 G N 2.875 111.693 108.800 0.029 0.000 2.203 158 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.263 158 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.263 158 G C 0.445 175.305 174.900 -0.067 0.000 1.012 158 G CA 0.872 46.026 45.100 0.090 0.000 0.749 158 G HN 1.910 nan 8.290 nan 0.000 0.512 159 T N -0.962 113.531 114.554 -0.101 0.000 2.884 159 T HA 0.628 4.977 4.350 -0.001 0.000 0.298 159 T C -0.198 174.425 174.700 -0.128 0.000 0.998 159 T CA 0.366 62.330 62.100 -0.227 0.000 1.124 159 T CB 1.354 70.153 68.868 -0.116 0.000 0.931 159 T HN 1.438 nan 8.240 nan 0.000 0.531 160 Y N -0.404 119.915 120.300 0.031 0.000 2.620 160 Y HA 0.625 5.175 4.550 -0.000 0.000 0.331 160 Y C -1.103 174.821 175.900 0.040 0.000 1.173 160 Y CA -1.863 56.269 58.100 0.054 0.000 1.076 160 Y CB 0.677 39.171 38.460 0.056 0.000 1.336 160 Y HN 0.754 nan 8.280 nan 0.000 0.459 161 V N -0.415 119.634 119.914 0.225 0.000 3.049 161 V HA 0.713 4.833 4.120 -0.001 0.000 0.309 161 V C -1.155 175.023 176.094 0.140 0.000 1.148 161 V CA -0.999 61.378 62.300 0.128 0.000 0.990 161 V CB 1.976 33.837 31.823 0.064 0.000 1.039 161 V HN 1.052 nan 8.190 nan 0.000 0.430 162 Q N 3.016 122.880 119.800 0.107 0.000 2.230 162 Q HA 0.600 4.939 4.340 -0.001 0.000 0.248 162 Q C -0.745 175.294 176.000 0.065 0.000 0.915 162 Q CA -0.563 55.292 55.803 0.087 0.000 0.900 162 Q CB 2.223 31.008 28.738 0.077 0.000 1.229 162 Q HN 0.843 nan 8.270 nan 0.000 0.439 163 I N 2.568 123.172 120.570 0.056 0.000 2.342 163 I HA 0.075 4.245 4.170 -0.001 0.000 0.291 163 I C 0.978 177.120 176.117 0.043 0.000 1.010 163 I CA -0.526 60.803 61.300 0.048 0.000 1.308 163 I CB 1.293 39.318 38.000 0.042 0.000 1.400 163 I HN 0.491 nan 8.210 nan 0.000 0.488 164 V N 4.062 124.002 119.914 0.042 0.000 2.949 164 V HA 0.429 4.549 4.120 -0.001 0.000 0.245 164 V C 0.753 176.868 176.094 0.035 0.000 1.086 164 V CA 0.444 62.767 62.300 0.037 0.000 1.097 164 V CB -0.369 31.476 31.823 0.037 0.000 0.762 164 V HN 0.827 nan 8.190 nan 0.000 0.470 165 A N 0.930 123.773 122.820 0.039 0.000 2.608 165 A HA 0.744 5.063 4.320 -0.001 0.000 0.292 165 A C 0.133 177.742 177.584 0.041 0.000 1.066 165 A CA -0.289 51.769 52.037 0.036 0.000 0.676 165 A CB 1.072 20.093 19.000 0.035 0.000 1.277 165 A HN 0.304 nan 8.150 nan 0.000 0.413 166 R N 0.255 120.775 120.500 0.034 0.000 2.531 166 R HA 0.235 4.575 4.340 -0.001 0.000 0.316 166 R C -1.120 175.198 176.300 0.030 0.000 0.955 166 R CA -0.421 55.697 56.100 0.030 0.000 1.120 166 R CB 0.163 30.476 30.300 0.020 0.000 1.361 166 R HN 0.566 nan 8.270 nan 0.000 0.534 167 D N 2.357 122.777 120.400 0.033 0.000 2.506 167 D HA 0.051 4.690 4.640 -0.001 0.000 0.234 167 D C 1.197 177.521 176.300 0.041 0.000 1.143 167 D CA 1.656 55.675 54.000 0.032 0.000 0.871 167 D CB 0.644 41.463 40.800 0.031 0.000 1.190 167 D HN 0.298 nan 8.370 nan 0.000 0.459 168 G N 2.056 110.874 108.800 0.032 0.000 2.638 168 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.458 168 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.458 168 G C 0.296 175.217 174.900 0.035 0.000 1.250 168 G CA 1.023 46.142 45.100 0.032 0.000 0.928 168 G HN 0.863 nan 8.290 nan 0.000 0.584 169 A N -1.517 121.338 122.820 0.058 0.000 2.425 169 A HA 0.608 4.928 4.320 -0.001 0.000 0.249 169 A C -0.094 177.576 177.584 0.143 0.000 1.084 169 A CA 0.799 52.874 52.037 0.062 0.000 0.781 169 A CB -0.167 18.903 19.000 0.117 0.000 1.019 169 A HN 1.780 nan 8.150 nan 0.000 0.490 170 Y N -1.564 118.748 120.300 0.020 0.000 2.533 170 Y HA -0.133 4.417 4.550 -0.001 0.000 0.021 170 Y C -0.272 175.645 175.900 0.029 0.000 1.731 170 Y CA 0.410 58.528 58.100 0.030 0.000 1.401 170 Y CB -0.772 37.703 38.460 0.024 0.000 2.048 170 Y HN 0.658 nan 8.280 nan 0.000 0.258 171 V N 3.116 123.116 119.914 0.142 0.000 2.487 171 V HA 0.579 4.698 4.120 -0.001 0.000 0.298 171 V C -0.117 176.059 176.094 0.137 0.000 1.028 171 V CA -0.344 62.018 62.300 0.102 0.000 0.860 171 V CB 2.100 33.953 31.823 0.050 0.000 0.991 171 V HN 0.740 nan 8.190 nan 0.000 0.427 172 T N 6.961 121.579 114.554 0.107 0.000 2.767 172 T HA 0.649 4.998 4.350 -0.001 0.000 0.284 172 T C -0.723 174.019 174.700 0.069 0.000 0.973 172 T CA -0.543 61.613 62.100 0.093 0.000 0.996 172 T CB 0.269 69.181 68.868 0.073 0.000 0.927 172 T HN 0.536 nan 8.240 nan 0.000 0.456 173 L N 3.021 124.284 121.223 0.067 0.000 2.333 173 L HA 0.699 5.038 4.340 -0.001 0.000 0.269 173 L C -0.259 176.641 176.870 0.050 0.000 1.010 173 L CA -1.319 53.554 54.840 0.055 0.000 0.818 173 L CB 1.362 43.453 42.059 0.052 0.000 1.306 173 L HN 0.723 nan 8.230 nan 0.000 0.430 174 R N 2.327 122.853 120.500 0.043 0.000 2.233 174 R HA 0.565 4.905 4.340 -0.001 0.000 0.334 174 R C -0.691 175.626 176.300 0.027 0.000 1.037 174 R CA -0.583 55.538 56.100 0.034 0.000 0.920 174 R CB 0.487 30.806 30.300 0.032 0.000 1.137 174 R HN 0.763 nan 8.270 nan 0.000 0.492 175 L N 4.252 125.486 121.223 0.020 0.000 2.514 175 L HA 0.093 4.432 4.340 -0.001 0.000 0.280 175 L C 0.967 177.835 176.870 -0.004 0.000 1.223 175 L CA 0.358 55.202 54.840 0.005 0.000 0.864 175 L CB 0.256 42.316 42.059 0.003 0.000 1.118 175 L HN 0.496 nan 8.230 nan 0.000 0.494 176 R N 1.689 122.176 120.500 -0.022 0.000 2.643 176 R HA 0.141 4.481 4.340 -0.001 0.000 0.270 176 R C 0.945 177.233 176.300 -0.020 0.000 1.061 176 R CA 0.789 56.871 56.100 -0.030 0.000 1.107 176 R CB 0.626 30.890 30.300 -0.059 0.000 0.999 176 R HN 0.912 nan 8.270 nan 0.000 0.460 177 S N -0.563 115.129 115.700 -0.014 0.000 2.314 177 S HA -0.110 4.360 4.470 -0.001 0.000 0.258 177 S C 0.726 175.327 174.600 0.000 0.000 1.410 177 S CA 0.733 58.930 58.200 -0.006 0.000 1.108 177 S CB -1.947 61.250 63.200 -0.005 0.000 1.401 177 S HN 1.444 nan 8.310 nan 0.000 0.688 178 G N 0.513 109.314 108.800 0.002 0.000 2.160 178 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.251 178 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.251 178 G C -0.326 174.580 174.900 0.010 0.000 1.008 178 G CA 0.912 46.016 45.100 0.007 0.000 0.724 178 G HN 1.404 nan 8.290 nan 0.000 0.514 179 E N 0.244 120.450 120.200 0.010 0.000 2.134 179 E HA 0.600 4.949 4.350 -0.001 0.000 0.278 179 E C 0.614 177.225 176.600 0.019 0.000 0.959 179 E CA -0.992 55.416 56.400 0.013 0.000 0.783 179 E CB 0.342 30.049 29.700 0.010 0.000 1.095 179 E HN 0.115 nan 8.360 nan 0.000 0.399 180 M N 4.201 123.815 119.600 0.024 0.000 2.157 180 M HA 0.357 4.836 4.480 -0.001 0.000 0.354 180 M C -0.321 176.004 176.300 0.042 0.000 1.170 180 M CA -0.206 55.113 55.300 0.032 0.000 1.060 180 M CB 1.159 33.776 32.600 0.028 0.000 1.615 180 M HN 0.545 nan 8.290 nan 0.000 0.460 181 R N 3.003 123.536 120.500 0.056 0.000 2.574 181 R HA 0.381 4.721 4.340 -0.001 0.000 0.288 181 R C -0.979 175.387 176.300 0.111 0.000 1.004 181 R CA -0.670 55.481 56.100 0.084 0.000 0.895 181 R CB 2.003 32.349 30.300 0.077 0.000 1.191 181 R HN 0.731 nan 8.270 nan 0.000 0.444 182 K N 3.663 124.152 120.400 0.149 0.000 2.262 182 K HA 0.305 4.624 4.320 -0.001 0.000 0.282 182 K C 0.118 176.929 176.600 0.352 0.000 1.066 182 K CA -0.782 55.627 56.287 0.204 0.000 0.901 182 K CB 1.441 34.031 32.500 0.151 0.000 1.089 182 K HN 0.330 nan 8.250 nan 0.000 0.476 183 V N 0.038 120.132 119.914 0.301 0.000 3.234 183 V HA 0.356 4.476 4.120 -0.001 0.000 0.317 183 V C 0.165 176.443 176.094 0.306 0.000 1.081 183 V CA -0.856 61.618 62.300 0.291 0.000 1.037 183 V CB 0.975 32.872 31.823 0.123 0.000 1.148 183 V HN 0.873 nan 8.190 nan 0.000 0.453 184 E N 0.550 120.817 120.200 0.112 0.000 2.410 184 E HA 0.434 4.784 4.350 -0.001 0.000 0.255 184 E C 0.920 177.407 176.600 -0.189 0.000 1.194 184 E CA 0.148 56.401 56.400 -0.245 0.000 0.955 184 E CB 0.701 30.298 29.700 -0.171 0.000 0.988 184 E HN 0.918 nan 8.360 nan 0.000 0.461 185 A N 1.301 123.953 122.820 -0.280 0.000 2.251 185 A HA -0.022 4.298 4.320 -0.001 0.000 0.209 185 A C 0.554 178.085 177.584 -0.088 0.000 1.187 185 A CA 0.366 52.319 52.037 -0.140 0.000 0.823 185 A CB 0.114 19.032 19.000 -0.137 0.000 0.846 185 A HN 0.451 nan 8.150 nan 0.000 0.486 186 D N -1.106 119.240 120.400 -0.089 0.000 2.398 186 D HA 0.112 4.752 4.640 -0.001 0.000 0.210 186 D C -0.343 175.937 176.300 -0.032 0.000 1.094 186 D CA 0.128 54.097 54.000 -0.053 0.000 0.839 186 D CB 0.193 40.962 40.800 -0.051 0.000 0.963 186 D HN 0.266 nan 8.370 nan 0.000 0.506 187 C N 2.899 122.181 119.300 -0.030 0.000 2.555 187 C HA 0.241 4.701 4.460 -0.001 0.000 0.385 187 C C 1.295 176.278 174.990 -0.011 0.000 1.296 187 C CA -0.713 58.296 59.018 -0.016 0.000 1.757 187 C CB -0.598 27.138 27.740 -0.008 0.000 2.445 187 C HN 0.145 nan 8.230 nan 0.000 0.571 188 R N 2.273 122.768 120.500 -0.008 0.000 2.840 188 R HA 0.621 4.961 4.340 -0.001 0.000 0.282 188 R C -0.008 176.281 176.300 -0.018 0.000 1.133 188 R CA -0.028 56.068 56.100 -0.008 0.000 1.208 188 R CB 0.220 30.522 30.300 0.004 0.000 1.160 188 R HN 0.862 nan 8.270 nan 0.000 0.576 189 A N -0.353 122.447 122.820 -0.034 0.000 2.583 189 A HA 0.234 4.554 4.320 -0.001 0.000 0.300 189 A C -1.159 176.350 177.584 -0.126 0.000 0.966 189 A CA -0.938 51.053 52.037 -0.078 0.000 0.673 189 A CB 0.641 19.607 19.000 -0.058 0.000 1.297 189 A HN 0.540 nan 8.150 nan 0.000 0.418 190 T N 2.276 116.653 114.554 -0.295 0.000 2.845 190 T HA 0.559 4.909 4.350 -0.001 0.000 0.288 190 T C 0.465 175.020 174.700 -0.241 0.000 0.980 190 T CA -0.316 61.575 62.100 -0.349 0.000 1.071 190 T CB 0.499 69.010 68.868 -0.595 0.000 0.941 190 T HN 0.542 nan 8.240 nan 0.000 0.487 191 L N 2.669 123.864 121.223 -0.046 0.000 2.483 191 L HA 0.494 4.834 4.340 -0.001 0.000 0.276 191 L C 1.236 178.217 176.870 0.185 0.000 1.213 191 L CA 0.640 55.511 54.840 0.052 0.000 0.843 191 L CB -0.143 41.937 42.059 0.034 0.000 1.107 191 L HN 1.054 nan 8.230 nan 0.000 0.487 192 G N 2.397 111.314 108.800 0.195 0.000 2.343 192 G HA2 -0.027 3.933 3.960 -0.001 0.000 0.465 192 G HA3 -0.027 3.933 3.960 -0.001 0.000 0.465 192 G C -1.429 173.502 174.900 0.051 0.000 1.282 192 G CA -0.874 44.305 45.100 0.132 0.000 0.996 192 G HN 0.525 nan 8.290 nan 0.000 0.521 193 E N -0.920 119.175 120.200 -0.174 0.000 2.187 193 E HA 0.518 4.868 4.350 -0.001 0.000 0.268 193 E C -0.002 176.418 176.600 -0.301 0.000 0.896 193 E CA -0.824 55.419 56.400 -0.262 0.000 0.766 193 E CB 2.935 32.361 29.700 -0.456 0.000 1.142 193 E HN 0.526 nan 8.360 nan 0.000 0.408 194 V N 2.775 122.491 119.914 -0.329 0.000 2.963 194 V HA 0.190 4.310 4.120 -0.001 0.000 0.306 194 V C 0.709 176.715 176.094 -0.147 0.000 1.077 194 V CA 0.436 62.484 62.300 -0.420 0.000 1.124 194 V CB 1.035 32.693 31.823 -0.275 0.000 0.987 194 V HN 0.804 nan 8.190 nan 0.000 0.487 195 G N 3.834 112.566 108.800 -0.112 0.000 2.554 195 G HA2 0.297 4.257 3.960 -0.001 0.000 0.238 195 G HA3 0.297 4.257 3.960 -0.001 0.000 0.238 195 G C -0.055 174.835 174.900 -0.016 0.000 1.259 195 G CA 0.662 45.736 45.100 -0.043 0.000 0.843 195 G HN 1.473 nan 8.290 nan 0.000 0.582 196 N N -1.665 117.036 118.700 0.000 0.000 4.287 196 N HA 0.085 4.825 4.740 -0.001 0.000 0.330 196 N C 0.004 175.534 175.510 0.033 0.000 2.095 196 N CA 1.343 54.401 53.050 0.014 0.000 2.979 196 N CB -0.621 37.865 38.487 -0.002 0.000 0.324 196 N HN 1.480 nan 8.380 nan 0.000 0.781 197 A N 1.869 124.716 122.820 0.045 0.000 2.502 197 A HA 0.312 4.632 4.320 -0.001 0.000 0.253 197 A C 0.369 177.986 177.584 0.055 0.000 0.938 197 A CA 0.034 52.104 52.037 0.055 0.000 1.086 197 A CB 0.152 19.188 19.000 0.060 0.000 1.176 197 A HN 0.549 nan 8.150 nan 0.000 0.499 198 E N -1.138 119.100 120.200 0.062 0.000 2.481 198 E HA 0.178 4.528 4.350 -0.001 0.000 0.198 198 E C 1.103 177.721 176.600 0.030 0.000 1.027 198 E CA 0.215 56.640 56.400 0.042 0.000 0.900 198 E CB -0.139 29.586 29.700 0.042 0.000 0.993 198 E HN 0.705 nan 8.360 nan 0.000 0.482 199 H N 0.278 119.349 119.070 0.001 0.000 2.470 199 H HA 0.013 4.569 4.556 -0.001 0.000 0.289 199 H C 1.986 177.316 175.328 0.003 0.000 1.033 199 H CA 1.585 57.634 56.048 0.002 0.000 1.331 199 H CB 0.168 29.926 29.762 -0.008 0.000 1.414 199 H HN 0.229 nan 8.280 nan 0.000 0.545 200 M N -0.965 118.672 119.600 0.063 0.000 2.175 200 M HA -0.095 4.385 4.480 -0.001 0.000 0.264 200 M C 1.167 177.460 176.300 -0.011 0.000 1.063 200 M CA 1.809 57.125 55.300 0.028 0.000 1.119 200 M CB -0.217 32.401 32.600 0.028 0.000 1.377 200 M HN 0.203 nan 8.290 nan 0.000 0.415 201 L N 0.092 121.303 121.223 -0.021 0.000 2.202 201 L HA 0.138 4.477 4.340 -0.001 0.000 0.205 201 L C 1.484 178.322 176.870 -0.053 0.000 1.083 201 L CA -0.144 54.681 54.840 -0.024 0.000 0.790 201 L CB -0.292 41.761 42.059 -0.010 0.000 0.942 201 L HN 0.274 nan 8.230 nan 0.000 0.452 202 R N 0.857 121.293 120.500 -0.106 0.000 2.679 202 R HA 0.078 4.418 4.340 -0.001 0.000 0.268 202 R C 0.041 176.249 176.300 -0.153 0.000 1.044 202 R CA 0.868 56.873 56.100 -0.158 0.000 1.105 202 R CB 0.640 30.750 30.300 -0.318 0.000 0.989 202 R HN 0.032 nan 8.270 nan 0.000 0.447 203 V N 0.606 120.455 119.914 -0.108 0.000 3.663 203 V HA 0.249 4.368 4.120 -0.001 0.000 0.353 203 V C 0.151 176.209 176.094 -0.059 0.000 1.551 203 V CA -0.436 61.821 62.300 -0.071 0.000 1.331 203 V CB -0.810 30.990 31.823 -0.039 0.000 1.059 203 V HN 0.626 nan 8.190 nan 0.000 0.502 204 L N 1.116 122.297 121.223 -0.068 0.000 7.357 204 L HA -0.025 4.314 4.340 -0.001 0.000 0.053 204 L C 1.583 178.432 176.870 -0.036 0.000 1.534 204 L CA 2.496 57.302 54.840 -0.057 0.000 1.544 204 L CB -1.901 40.112 42.059 -0.078 0.000 2.835 204 L HN 0.728 nan 8.230 nan 0.000 1.139 205 G N -1.674 107.096 108.800 -0.050 0.000 4.452 205 G HA2 0.263 4.223 3.960 -0.001 0.000 0.157 205 G HA3 0.263 4.223 3.960 -0.001 0.000 0.157 205 G C -0.245 174.639 174.900 -0.026 0.000 0.823 205 G CA 0.563 45.661 45.100 -0.003 0.000 0.808 205 G HN 0.851 nan 8.290 nan 0.000 0.443 206 K N -1.426 118.910 120.400 -0.107 0.000 2.507 206 K HA 0.799 5.119 4.320 -0.001 0.000 0.284 206 K C 0.953 177.435 176.600 -0.197 0.000 1.038 206 K CA -0.187 56.017 56.287 -0.138 0.000 0.903 206 K CB 1.191 33.594 32.500 -0.163 0.000 1.531 206 K HN 0.256 nan 8.250 nan 0.000 0.430 207 A N 0.443 123.156 122.820 -0.179 0.000 1.968 207 A HA 0.041 4.360 4.320 -0.001 0.000 0.217 207 A C 1.988 179.412 177.584 -0.267 0.000 1.169 207 A CA 1.821 53.752 52.037 -0.177 0.000 0.638 207 A CB -1.320 17.608 19.000 -0.120 0.000 0.812 207 A HN 0.840 nan 8.150 nan 0.000 0.446 208 G N -0.319 108.252 108.800 -0.381 0.000 2.432 208 G HA2 0.012 3.972 3.960 -0.001 0.000 0.219 208 G HA3 0.012 3.972 3.960 -0.001 0.000 0.219 208 G C 1.695 175.873 174.900 -1.202 0.000 1.135 208 G CA 1.290 46.028 45.100 -0.604 0.000 0.767 208 G HN 0.749 nan 8.290 nan 0.000 0.550 209 A N 1.073 123.173 122.820 -1.200 0.000 1.940 209 A HA 0.198 4.518 4.320 -0.001 0.000 0.219 209 A C 2.753 180.018 177.584 -0.532 0.000 1.176 209 A CA 2.410 53.759 52.037 -1.147 0.000 0.631 209 A CB -0.629 18.079 19.000 -0.486 0.000 0.814 209 A HN 0.756 nan 8.150 nan 0.000 0.446 210 A N -1.112 121.525 122.820 -0.305 0.000 1.935 210 A HA 0.012 4.331 4.320 -0.001 0.000 0.214 210 A C 2.226 179.796 177.584 -0.023 0.000 1.178 210 A CA 0.884 52.867 52.037 -0.089 0.000 0.640 210 A CB -0.356 18.602 19.000 -0.069 0.000 0.825 210 A HN 0.384 nan 8.150 nan 0.000 0.447 211 R N -0.333 120.126 120.500 -0.069 0.000 2.082 211 R HA -0.204 4.136 4.340 -0.001 0.000 0.234 211 R C 1.789 178.207 176.300 0.197 0.000 1.136 211 R CA 1.894 58.025 56.100 0.052 0.000 0.935 211 R CB -1.010 29.304 30.300 0.023 0.000 0.842 211 R HN 0.913 nan 8.270 nan 0.000 0.430 212 W N 0.833 122.166 121.300 0.054 0.000 3.223 212 W HA 0.113 4.774 4.660 0.001 0.000 0.249 212 W C 0.908 177.476 176.519 0.080 0.000 1.331 212 W CA -0.421 56.968 57.345 0.074 0.000 1.522 212 W CB -0.632 28.862 29.460 0.057 0.000 1.098 212 W HN -0.040 nan 8.180 nan 0.000 0.729 213 R N 0.353 121.060 120.500 0.344 0.000 2.535 213 R HA 0.301 4.641 4.340 -0.001 0.000 0.323 213 R C 1.183 177.586 176.300 0.172 0.000 0.979 213 R CA 0.507 56.768 56.100 0.268 0.000 1.120 213 R CB 0.126 30.562 30.300 0.228 0.000 1.306 213 R HN 0.205 nan 8.270 nan 0.000 0.540 214 G N 0.935 109.828 108.800 0.155 0.000 2.164 214 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.212 214 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.212 214 G C -0.618 174.342 174.900 0.101 0.000 1.031 214 G CA -0.036 45.132 45.100 0.114 0.000 0.730 214 G HN 0.115 nan 8.290 nan 0.000 0.501 215 V N 0.094 120.070 119.914 0.103 0.000 2.588 215 V HA 0.758 4.878 4.120 -0.001 0.000 0.304 215 V C 0.395 176.535 176.094 0.077 0.000 1.042 215 V CA -0.926 61.428 62.300 0.089 0.000 0.877 215 V CB 1.897 33.762 31.823 0.070 0.000 0.996 215 V HN 0.538 nan 8.190 nan 0.000 0.425 216 R N 4.236 124.787 120.500 0.085 0.000 2.787 216 R HA 0.623 4.963 4.340 -0.001 0.000 0.271 216 R C -2.639 173.681 176.300 0.033 0.000 0.993 216 R CA -1.972 54.166 56.100 0.064 0.000 0.993 216 R CB 2.052 32.403 30.300 0.085 0.000 1.155 216 R HN 0.426 nan 8.270 nan 0.000 0.486 217 P HA -0.033 nan 4.420 nan 0.000 0.267 217 P C -1.066 176.079 177.300 -0.259 0.000 1.195 217 P CA 0.395 63.431 63.100 -0.106 0.000 0.773 217 P CB 0.509 32.154 31.700 -0.092 0.000 0.837 218 T N 1.138 115.444 114.554 -0.413 0.000 2.823 218 T HA 0.498 4.847 4.350 -0.001 0.000 0.279 218 T C -0.555 173.936 174.700 -0.349 0.000 0.998 218 T CA -0.436 61.245 62.100 -0.697 0.000 0.994 218 T CB 0.970 69.479 68.868 -0.598 0.000 0.960 218 T HN 0.008 nan 8.240 nan 0.000 0.448 219 V N 4.015 123.754 119.914 -0.292 0.000 2.525 219 V HA 0.402 4.522 4.120 -0.001 0.000 0.299 219 V C 0.294 176.254 176.094 -0.224 0.000 1.034 219 V CA -1.371 60.805 62.300 -0.206 0.000 0.863 219 V CB 1.701 33.427 31.823 -0.161 0.000 0.999 219 V HN 0.932 nan 8.190 nan 0.000 0.423 220 R N 3.130 123.511 120.500 -0.199 0.000 2.485 220 R HA 0.064 4.404 4.340 -0.001 0.000 0.304 220 R C 1.227 177.364 176.300 -0.272 0.000 0.934 220 R CA 0.706 56.677 56.100 -0.215 0.000 1.102 220 R CB 0.059 30.256 30.300 -0.173 0.000 0.906 220 R HN 0.805 nan 8.270 nan 0.000 0.407 221 G N 1.951 110.514 108.800 -0.396 0.000 2.446 221 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.217 221 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.217 221 G C 1.212 175.964 174.900 -0.245 0.000 1.168 221 G CA 1.094 45.826 45.100 -0.613 0.000 0.771 221 G HN 0.740 nan 8.290 nan 0.000 0.551 222 T N 0.722 115.160 114.554 -0.193 0.000 3.052 222 T HA 0.149 4.499 4.350 -0.001 0.000 0.270 222 T C 1.718 176.363 174.700 -0.092 0.000 1.147 222 T CA 1.521 63.515 62.100 -0.176 0.000 1.089 222 T CB -0.339 68.280 68.868 -0.414 0.000 0.875 222 T HN 0.328 nan 8.240 nan 0.000 0.541 223 A N 0.810 123.569 122.820 -0.102 0.000 2.713 223 A HA 0.613 4.932 4.320 -0.001 0.000 0.296 223 A C 0.127 177.678 177.584 -0.056 0.000 1.255 223 A CA -0.518 51.477 52.037 -0.070 0.000 0.955 223 A CB -0.040 18.912 19.000 -0.079 0.000 1.149 223 A HN 0.537 nan 8.150 nan 0.000 0.538 224 M N 0.489 120.065 119.600 -0.040 0.000 2.271 224 M HA 0.249 4.728 4.480 -0.001 0.000 0.285 224 M C -1.117 175.189 176.300 0.010 0.000 1.059 224 M CA -0.570 54.715 55.300 -0.026 0.000 0.940 224 M CB 1.638 34.212 32.600 -0.042 0.000 1.636 224 M HN 0.279 nan 8.290 nan 0.000 0.460 225 N N 3.463 122.168 118.700 0.008 0.000 2.073 225 N HA -0.118 4.621 4.740 -0.001 0.000 0.276 225 N C -1.920 173.604 175.510 0.023 0.000 1.253 225 N CA -0.344 52.715 53.050 0.015 0.000 0.815 225 N CB -0.027 38.463 38.487 0.005 0.000 1.051 225 N HN 0.411 nan 8.380 nan 0.000 0.477 226 P HA -0.345 nan 4.420 nan 0.000 0.225 226 P C 1.270 178.567 177.300 -0.004 0.000 1.154 226 P CA 1.679 64.792 63.100 0.022 0.000 0.933 226 P CB -0.031 31.682 31.700 0.021 0.000 0.790 227 V N -2.337 117.572 119.914 -0.008 0.000 2.469 227 V HA -0.217 3.902 4.120 -0.001 0.000 0.251 227 V C 1.712 177.787 176.094 -0.033 0.000 1.064 227 V CA 2.380 64.668 62.300 -0.019 0.000 1.066 227 V CB -1.488 30.329 31.823 -0.011 0.000 0.667 227 V HN 0.066 nan 8.190 nan 0.000 0.461 228 D N -1.118 119.271 120.400 -0.019 0.000 2.289 228 D HA 0.076 4.716 4.640 -0.001 0.000 0.207 228 D C 0.762 177.056 176.300 -0.009 0.000 0.966 228 D CA 1.088 55.076 54.000 -0.020 0.000 0.868 228 D CB 0.093 40.889 40.800 -0.007 0.000 0.943 228 D HN 0.701 nan 8.370 nan 0.000 0.514 229 H N -1.023 117.971 119.070 -0.127 0.000 3.153 229 H HA 0.051 4.606 4.556 -0.001 0.000 0.323 229 H C -2.415 172.838 175.328 -0.125 0.000 1.096 229 H CA -0.861 55.072 56.048 -0.191 0.000 1.385 229 H CB 2.390 32.008 29.762 -0.240 0.000 2.027 229 H HN -0.293 nan 8.280 nan 0.000 0.499 230 P HA -0.101 nan 4.420 nan 0.000 0.220 230 P C 1.025 178.377 177.300 0.086 0.000 1.148 230 P CA 1.177 64.160 63.100 -0.194 0.000 0.803 230 P CB 0.152 31.722 31.700 -0.216 0.000 0.782 231 H N -0.323 118.834 119.070 0.146 0.000 2.422 231 H HA 0.000 4.556 4.556 -0.001 0.000 0.298 231 H C 1.330 176.814 175.328 0.260 0.000 1.098 231 H CA 0.189 56.467 56.048 0.384 0.000 1.315 231 H CB -0.378 29.569 29.762 0.308 0.000 1.382 231 H HN 0.216 nan 8.280 nan 0.000 0.523 232 G N -0.390 108.575 108.800 0.275 0.000 2.855 232 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.352 232 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.352 232 G C 0.381 175.351 174.900 0.115 0.000 1.415 232 G CA -0.517 44.675 45.100 0.153 0.000 0.871 232 G HN 0.629 nan 8.290 nan 0.000 0.543 233 G N -0.202 108.640 108.800 0.071 0.000 2.460 233 G HA2 0.502 4.462 3.960 -0.001 0.000 0.230 233 G HA3 0.502 4.462 3.960 -0.001 0.000 0.230 233 G C 1.305 176.234 174.900 0.048 0.000 1.248 233 G CA 0.902 46.028 45.100 0.044 0.000 0.863 233 G HN 1.859 nan 8.290 nan 0.000 0.549 234 G N -0.087 108.727 108.800 0.025 0.000 2.583 234 G HA2 0.275 4.235 3.960 -0.001 0.000 0.215 234 G HA3 0.275 4.235 3.960 -0.001 0.000 0.215 234 G C 0.328 175.243 174.900 0.025 0.000 1.481 234 G CA 0.644 45.756 45.100 0.020 0.000 0.948 234 G HN 0.732 nan 8.290 nan 0.000 0.511 235 E N -0.534 119.674 120.200 0.013 0.000 2.287 235 E HA -0.137 4.212 4.350 -0.001 0.000 0.229 235 E C 0.878 177.485 176.600 0.012 0.000 1.194 235 E CA 1.415 57.822 56.400 0.011 0.000 0.704 235 E CB -1.928 27.780 29.700 0.014 0.000 1.216 235 E HN 1.704 nan 8.360 nan 0.000 0.381 236 G N 0.164 108.969 108.800 0.009 0.000 2.227 236 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.168 236 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.168 236 G C 0.342 175.250 174.900 0.012 0.000 1.006 236 G CA 0.190 45.295 45.100 0.009 0.000 0.684 236 G HN 0.364 nan 8.290 nan 0.000 0.489 237 R N -0.583 119.924 120.500 0.012 0.000 3.246 237 R HA -0.167 4.173 4.340 -0.001 0.000 0.260 237 R C -0.342 175.977 176.300 0.031 0.000 1.034 237 R CA 1.127 57.232 56.100 0.009 0.000 0.691 237 R CB -1.922 28.375 30.300 -0.004 0.000 1.186 237 R HN 0.669 nan 8.270 nan 0.000 0.416 238 N N -0.047 118.687 118.700 0.056 0.000 2.482 238 N HA 0.722 5.462 4.740 -0.001 0.000 0.279 238 N C -0.781 174.847 175.510 0.196 0.000 1.182 238 N CA -0.323 52.782 53.050 0.091 0.000 0.969 238 N CB 0.713 39.238 38.487 0.063 0.000 1.201 238 N HN 0.127 nan 8.380 nan 0.000 0.523 239 F N -1.345 118.579 119.950 -0.043 0.000 2.831 239 F HA 0.714 5.237 4.527 -0.005 0.000 0.318 239 F C -0.252 175.495 175.800 -0.088 0.000 1.174 239 F CA -0.752 57.206 58.000 -0.070 0.000 0.918 239 F CB 1.586 40.529 39.000 -0.094 0.000 1.364 239 F HN 0.487 nan 8.300 nan 0.000 0.475 240 G N 2.438 110.793 108.800 -0.742 0.000 4.112 240 G HA2 0.155 4.115 3.960 -0.001 0.000 0.223 240 G HA3 0.155 4.115 3.960 -0.001 0.000 0.223 240 G C -1.049 173.363 174.900 -0.813 0.000 0.883 240 G CA -0.641 44.115 45.100 -0.573 0.000 1.195 240 G HN 0.493 nan 8.290 nan 0.000 0.730 241 K N 0.075 119.654 120.400 -1.368 0.000 2.395 241 K HA 0.560 4.880 4.320 -0.001 0.000 0.247 241 K C -0.884 175.032 176.600 -1.140 0.000 0.973 241 K CA -1.050 54.617 56.287 -1.033 0.000 0.828 241 K CB 1.606 33.716 32.500 -0.650 0.000 1.272 241 K HN 0.316 nan 8.250 nan 0.000 0.439 242 H N 1.170 120.063 119.070 -0.294 0.000 2.767 242 H HA 0.164 4.720 4.556 0.001 0.000 0.316 242 H C -2.283 173.014 175.328 -0.052 0.000 1.059 242 H CA -1.425 54.533 56.048 -0.150 0.000 1.461 242 H CB 0.143 29.864 29.762 -0.068 0.000 1.475 242 H HN 0.148 nan 8.280 nan 0.000 0.531 243 P HA 0.056 nan 4.420 nan 0.000 0.274 243 P C -0.709 176.793 177.300 0.337 0.000 1.231 243 P CA -0.324 62.901 63.100 0.207 0.000 0.790 243 P CB 1.037 32.873 31.700 0.227 0.000 0.951 244 V N -1.517 118.782 119.914 0.643 0.000 3.167 244 V HA 0.812 4.932 4.120 -0.001 0.000 0.310 244 V C 0.016 176.311 176.094 0.334 0.000 1.207 244 V CA -0.823 61.711 62.300 0.389 0.000 1.059 244 V CB 1.366 33.327 31.823 0.230 0.000 1.079 244 V HN 0.626 nan 8.190 nan 0.000 0.446 245 T N -2.309 112.364 114.554 0.199 0.000 2.849 245 T HA 0.550 4.900 4.350 -0.001 0.000 0.276 245 T C -1.857 172.794 174.700 -0.082 0.000 0.971 245 T CA -1.588 60.614 62.100 0.170 0.000 0.949 245 T CB 1.112 70.167 68.868 0.312 0.000 1.093 245 T HN 0.570 nan 8.240 nan 0.000 0.545 246 P HA -0.001 nan 4.420 nan 0.000 0.221 246 P C 0.376 177.205 177.300 -0.786 0.000 1.145 246 P CA 1.125 63.733 63.100 -0.820 0.000 0.795 246 P CB 0.053 30.975 31.700 -1.296 0.000 0.775 247 W N -1.800 119.473 121.300 -0.044 0.000 2.599 247 W HA 0.458 5.119 4.660 0.002 0.000 0.396 247 W C 0.780 177.286 176.519 -0.021 0.000 0.944 247 W CA 0.219 57.546 57.345 -0.031 0.000 2.042 247 W CB 0.055 29.509 29.460 -0.010 0.000 1.184 247 W HN 0.127 nan 8.180 nan 0.000 0.604 248 G N 0.878 109.749 108.800 0.118 0.000 2.176 248 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.232 248 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.232 248 G C -0.037 174.931 174.900 0.113 0.000 0.986 248 G CA 0.107 45.257 45.100 0.084 0.000 0.643 248 G HN 0.159 nan 8.290 nan 0.000 0.522 249 V N -1.448 118.556 119.914 0.151 0.000 2.567 249 V HA 0.745 4.864 4.120 -0.001 0.000 0.289 249 V C 0.710 176.889 176.094 0.142 0.000 1.049 249 V CA -1.339 61.039 62.300 0.131 0.000 0.969 249 V CB 1.643 33.539 31.823 0.123 0.000 0.995 249 V HN 0.280 nan 8.190 nan 0.000 0.471 250 Q N 2.379 122.251 119.800 0.120 0.000 2.479 250 Q HA 0.180 4.519 4.340 -0.001 0.000 0.267 250 Q C 0.828 176.909 176.000 0.134 0.000 1.071 250 Q CA 0.725 56.605 55.803 0.130 0.000 0.935 250 Q CB 1.150 29.945 28.738 0.095 0.000 1.295 250 Q HN 1.009 nan 8.270 nan 0.000 0.476 251 T N 0.479 115.122 114.554 0.148 0.000 3.151 251 T HA 0.070 4.420 4.350 -0.001 0.000 0.239 251 T C 0.018 174.783 174.700 0.109 0.000 0.979 251 T CA 0.022 62.207 62.100 0.142 0.000 1.194 251 T CB 0.356 69.334 68.868 0.183 0.000 0.982 251 T HN 0.209 nan 8.240 nan 0.000 0.428 252 K N 2.350 122.814 120.400 0.107 0.000 2.350 252 K HA 0.439 4.759 4.320 -0.001 0.000 0.279 252 K C 1.313 177.952 176.600 0.063 0.000 1.027 252 K CA 0.472 56.809 56.287 0.083 0.000 0.969 252 K CB 0.298 32.849 32.500 0.084 0.000 0.954 252 K HN 0.439 nan 8.250 nan 0.000 0.474 253 G N 2.861 111.690 108.800 0.049 0.000 2.672 253 G HA2 -0.429 3.531 3.960 -0.001 0.000 0.324 253 G HA3 -0.429 3.531 3.960 -0.001 0.000 0.324 253 G C -0.163 174.761 174.900 0.040 0.000 1.286 253 G CA 1.190 46.312 45.100 0.037 0.000 1.004 253 G HN 0.685 nan 8.290 nan 0.000 0.548 254 K N -0.764 119.656 120.400 0.032 0.000 3.335 254 K HA -0.127 4.193 4.320 -0.001 0.000 0.271 254 K C 0.113 176.732 176.600 0.032 0.000 1.105 254 K CA 1.578 57.886 56.287 0.034 0.000 0.799 254 K CB -1.510 31.018 32.500 0.047 0.000 1.309 254 K HN 0.867 nan 8.250 nan 0.000 0.469 255 K N 0.999 121.414 120.400 0.024 0.000 2.401 255 K HA 0.228 4.548 4.320 -0.001 0.000 0.278 255 K C -0.175 176.436 176.600 0.018 0.000 1.018 255 K CA 0.227 56.526 56.287 0.020 0.000 0.981 255 K CB 0.918 33.427 32.500 0.015 0.000 0.933 255 K HN 0.273 nan 8.250 nan 0.000 0.477 256 T N 2.609 117.173 114.554 0.016 0.000 2.928 256 T HA 0.324 4.673 4.350 -0.001 0.000 0.296 256 T C -1.010 173.696 174.700 0.009 0.000 1.000 256 T CA -0.788 61.321 62.100 0.014 0.000 0.989 256 T CB 1.295 70.173 68.868 0.016 0.000 1.005 256 T HN 0.388 nan 8.240 nan 0.000 0.442 257 R N 1.260 121.764 120.500 0.007 0.000 2.711 257 R HA 0.765 5.105 4.340 -0.001 0.000 0.284 257 R C -0.112 176.190 176.300 0.002 0.000 0.968 257 R CA -0.639 55.464 56.100 0.005 0.000 0.924 257 R CB 1.142 31.446 30.300 0.007 0.000 1.162 257 R HN 0.561 nan 8.270 nan 0.000 0.465 258 S N 2.026 117.725 115.700 -0.001 0.000 2.911 258 S HA 0.246 4.716 4.470 -0.001 0.000 0.261 258 S C 0.031 174.628 174.600 -0.005 0.000 1.021 258 S CA -0.544 57.653 58.200 -0.005 0.000 1.222 258 S CB 0.166 63.358 63.200 -0.012 0.000 1.171 258 S HN 0.673 nan 8.310 nan 0.000 0.669 259 N N 1.840 120.540 118.700 0.001 0.000 2.557 259 N HA 0.152 4.891 4.740 -0.001 0.000 0.217 259 N C -0.078 175.439 175.510 0.012 0.000 1.062 259 N CA 0.332 53.384 53.050 0.003 0.000 0.863 259 N CB 0.196 38.685 38.487 0.003 0.000 1.390 259 N HN 0.173 nan 8.380 nan 0.000 0.445 260 K N 0.105 120.515 120.400 0.017 0.000 3.274 260 K HA -0.245 4.075 4.320 -0.001 0.000 0.305 260 K C 1.066 177.685 176.600 0.033 0.000 1.225 260 K CA 1.044 57.343 56.287 0.021 0.000 0.904 260 K CB -0.725 31.782 32.500 0.011 0.000 1.227 260 K HN 0.228 nan 8.250 nan 0.000 0.453 261 R N 0.422 120.953 120.500 0.051 0.000 2.144 261 R HA 0.012 4.352 4.340 -0.001 0.000 0.195 261 R C 1.679 178.063 176.300 0.141 0.000 1.077 261 R CA 1.298 57.441 56.100 0.072 0.000 1.120 261 R CB 0.345 30.682 30.300 0.061 0.000 1.060 261 R HN 0.280 nan 8.270 nan 0.000 0.520 262 T N -0.486 114.160 114.554 0.154 0.000 3.122 262 T HA 0.019 4.368 4.350 -0.001 0.000 0.250 262 T C 0.708 175.572 174.700 0.274 0.000 1.067 262 T CA 0.293 62.565 62.100 0.288 0.000 0.966 262 T CB 0.177 69.081 68.868 0.060 0.000 1.002 262 T HN 0.335 nan 8.240 nan 0.000 0.542 263 D N 1.939 122.420 120.400 0.135 0.000 2.265 263 D HA -0.159 4.481 4.640 -0.001 0.000 0.208 263 D C 1.782 178.110 176.300 0.048 0.000 0.977 263 D CA 0.836 54.882 54.000 0.077 0.000 0.871 263 D CB -0.172 40.648 40.800 0.034 0.000 0.925 263 D HN 0.234 nan 8.370 nan 0.000 0.485 264 K N -0.377 120.036 120.400 0.021 0.000 2.288 264 K HA -0.001 4.318 4.320 -0.001 0.000 0.201 264 K C 1.634 178.067 176.600 -0.278 0.000 1.048 264 K CA 0.382 56.568 56.287 -0.169 0.000 0.956 264 K CB -0.311 32.009 32.500 -0.299 0.000 0.746 264 K HN 0.350 nan 8.250 nan 0.000 0.461 265 F N 0.635 120.537 119.950 -0.080 0.000 2.664 265 F HA 0.151 4.677 4.527 -0.001 0.000 0.296 265 F C 1.137 176.907 175.800 -0.049 0.000 1.125 265 F CA -0.112 57.841 58.000 -0.079 0.000 1.444 265 F CB 0.056 39.041 39.000 -0.026 0.000 1.114 265 F HN -0.196 nan 8.300 nan 0.000 0.576 266 I N 0.321 120.967 120.570 0.128 0.000 2.371 266 I HA 0.057 4.227 4.170 -0.001 0.000 0.290 266 I C 0.705 176.834 176.117 0.020 0.000 1.028 266 I CA -0.237 61.105 61.300 0.069 0.000 1.345 266 I CB 1.555 39.588 38.000 0.056 0.000 1.407 266 I HN -0.135 nan 8.210 nan 0.000 0.501 267 V N 5.421 125.344 119.914 0.016 0.000 2.690 267 V HA 0.147 4.267 4.120 -0.001 0.000 0.240 267 V C 0.744 176.839 176.094 0.002 0.000 1.078 267 V CA 0.484 62.782 62.300 -0.003 0.000 1.102 267 V CB -0.073 31.752 31.823 0.003 0.000 0.800 267 V HN 0.702 nan 8.190 nan 0.000 0.479 268 R N 0.889 121.395 120.500 0.011 0.000 2.500 268 R HA 0.397 4.737 4.340 -0.001 0.000 0.299 268 R C -0.216 176.091 176.300 0.013 0.000 1.038 268 R CA -0.594 55.512 56.100 0.009 0.000 0.903 268 R CB 1.210 31.516 30.300 0.010 0.000 1.177 268 R HN 0.222 nan 8.270 nan 0.000 0.455 269 R N 3.126 123.632 120.500 0.011 0.000 2.698 269 R HA 0.018 4.358 4.340 -0.001 0.000 0.266 269 R C 0.152 176.458 176.300 0.010 0.000 1.026 269 R CA 0.048 56.155 56.100 0.012 0.000 1.102 269 R CB 0.587 30.893 30.300 0.011 0.000 0.978 269 R HN 0.695 nan 8.270 nan 0.000 0.436 270 R N 1.725 122.231 120.500 0.010 0.000 2.705 270 R HA -0.027 4.313 4.340 -0.001 0.000 0.264 270 R C -0.542 175.763 176.300 0.008 0.000 0.988 270 R CA 0.103 56.208 56.100 0.008 0.000 1.103 270 R CB 0.208 30.512 30.300 0.007 0.000 0.950 270 R HN 0.388 nan 8.270 nan 0.000 0.427 271 S N 0.000 115.705 115.700 0.008 0.000 2.498 271 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 271 S CA 0.000 58.205 58.200 0.008 0.000 1.107 271 S CB 0.000 63.205 63.200 0.007 0.000 0.593 271 S HN 0.000 nan 8.310 nan 0.000 0.517