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 2qba_1_C DATA FIRST_RESID 1 DATA SEQUENCE AVVKCKPTSP GRRHVVKVVN PELHKGKPFA PLLEKNSKSG GRNNNGRITT DATA SEQUENCE RHIGGGHKQA YRIVDFKRNK DGIPAVVERL EYDPNRSANI ALVLYKDGER DATA SEQUENCE RYILAPKGLK AGDQIQSGVD AAIKPGNTLP MRNIPVGSTV HNVEMKPGKG DATA SEQUENCE GQLARSAGTY VQIVARDGAY VTLRLRSGEM RKVEADCRAT LGEVGNAEHM DATA SEQUENCE LRVLGKAGAA RWRGVRPTVR GTAMNPVDHP HGGGEGRNFG KHPVTPWGVQ DATA SEQUENCE TKGKKTRSNK RTDKFIVRRR S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.605 177.584 0.035 0.000 1.274 1 A CA 0.000 52.056 52.037 0.031 0.000 0.836 1 A CB 0.000 19.016 19.000 0.027 0.000 0.831 2 V N 0.737 120.668 119.914 0.028 0.000 2.341 2 V HA 0.356 4.476 4.120 -0.000 0.000 0.240 2 V C 1.064 177.174 176.094 0.026 0.000 1.035 2 V CA 0.742 63.059 62.300 0.028 0.000 1.033 2 V CB -1.473 30.362 31.823 0.020 0.000 0.678 2 V HN 2.069 nan 8.190 nan 0.000 0.464 3 V N 1.683 121.608 119.914 0.020 0.000 3.625 3 V HA -0.171 3.949 4.120 -0.000 0.000 0.501 3 V C 0.998 177.102 176.094 0.017 0.000 0.682 3 V CA 0.980 63.290 62.300 0.017 0.000 2.035 3 V CB -1.148 30.687 31.823 0.020 0.000 2.457 3 V HN 0.784 nan 8.190 nan 0.000 0.508 4 K N 2.254 122.660 120.400 0.010 0.000 2.822 4 K HA 0.507 4.827 4.320 -0.000 0.000 0.237 4 K C 0.270 176.877 176.600 0.013 0.000 1.128 4 K CA 0.776 57.067 56.287 0.007 0.000 1.317 4 K CB 0.226 32.722 32.500 -0.006 0.000 1.759 4 K HN 0.928 nan 8.250 nan 0.000 0.520 5 C N 0.892 120.196 119.300 0.006 0.000 3.259 5 C HA 0.185 4.645 4.460 -0.000 0.000 0.431 5 C C -1.253 173.740 174.990 0.004 0.000 0.967 5 C CA -1.272 57.754 59.018 0.013 0.000 1.175 5 C CB 1.378 29.135 27.740 0.029 0.000 1.566 5 C HN 0.457 nan 8.230 nan 0.000 0.615 6 K N 3.023 123.427 120.400 0.007 0.000 2.447 6 K HA 0.160 4.479 4.320 -0.000 0.000 0.281 6 K C -2.159 174.445 176.600 0.007 0.000 1.031 6 K CA -1.078 55.210 56.287 0.003 0.000 1.019 6 K CB 0.586 33.089 32.500 0.005 0.000 0.918 6 K HN 0.334 nan 8.250 nan 0.000 0.476 7 P HA -0.026 nan 4.420 nan 0.000 0.262 7 P C 0.756 178.065 177.300 0.014 0.000 1.647 7 P CA 0.389 63.492 63.100 0.006 0.000 0.865 7 P CB -0.290 31.404 31.700 -0.009 0.000 1.834 8 T N -3.570 110.994 114.554 0.017 0.000 3.007 8 T HA -0.028 4.321 4.350 -0.000 0.000 0.270 8 T C 0.686 175.398 174.700 0.021 0.000 1.107 8 T CA 0.882 62.992 62.100 0.017 0.000 1.118 8 T CB -0.369 68.509 68.868 0.017 0.000 0.889 8 T HN 0.289 nan 8.240 nan 0.000 0.506 9 S N 0.243 115.960 115.700 0.028 0.000 2.578 9 S HA 0.537 5.007 4.470 -0.000 0.000 0.272 9 S C -3.492 171.132 174.600 0.040 0.000 1.145 9 S CA -1.419 56.799 58.200 0.030 0.000 0.835 9 S CB 1.519 64.737 63.200 0.030 0.000 1.104 9 S HN 0.108 nan 8.310 nan 0.000 0.458 10 P HA 0.401 nan 4.420 nan 0.000 0.271 10 P C 0.877 178.195 177.300 0.030 0.000 1.233 10 P CA 1.122 64.246 63.100 0.039 0.000 0.764 10 P CB 0.268 31.981 31.700 0.021 0.000 0.825 11 G N 3.103 111.929 108.800 0.043 0.000 2.138 11 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.193 11 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.193 11 G C 0.817 175.745 174.900 0.047 0.000 0.998 11 G CA -0.304 44.805 45.100 0.014 0.000 0.668 11 G HN 0.574 nan 8.290 nan 0.000 0.516 12 R N -0.371 120.178 120.500 0.082 0.000 2.676 12 R HA 0.116 4.456 4.340 -0.000 0.000 0.241 12 R C 2.392 178.742 176.300 0.084 0.000 0.964 12 R CA 0.692 56.840 56.100 0.080 0.000 1.054 12 R CB -0.047 30.291 30.300 0.063 0.000 1.603 12 R HN 0.525 nan 8.270 nan 0.000 0.577 13 R N -0.704 119.858 120.500 0.103 0.000 2.237 13 R HA -0.050 4.290 4.340 -0.000 0.000 0.219 13 R C 0.525 176.802 176.300 -0.039 0.000 1.080 13 R CA 1.618 57.740 56.100 0.038 0.000 0.995 13 R CB -0.294 30.027 30.300 0.035 0.000 0.875 13 R HN 0.188 nan 8.270 nan 0.000 0.462 14 H N -0.030 119.041 119.070 0.001 0.000 2.654 14 H HA 0.262 4.818 4.556 -0.000 0.000 0.264 14 H C 0.088 175.419 175.328 0.004 0.000 0.954 14 H CA -0.050 55.997 56.048 -0.001 0.000 1.199 14 H CB 0.577 30.333 29.762 -0.009 0.000 1.446 14 H HN -0.128 nan 8.280 nan 0.000 0.516 15 V N 1.942 121.929 119.914 0.122 0.000 2.644 15 V HA -0.052 4.068 4.120 -0.000 0.000 0.305 15 V C 0.150 176.278 176.094 0.058 0.000 1.053 15 V CA 0.508 62.858 62.300 0.084 0.000 1.186 15 V CB 0.519 32.392 31.823 0.083 0.000 0.895 15 V HN 0.061 nan 8.190 nan 0.000 0.490 16 V N 6.236 126.182 119.914 0.053 0.000 2.454 16 V HA 0.247 4.367 4.120 -0.000 0.000 0.267 16 V C 0.361 176.481 176.094 0.043 0.000 0.993 16 V CA -0.975 61.347 62.300 0.038 0.000 0.836 16 V CB 0.832 32.671 31.823 0.026 0.000 1.055 16 V HN 0.938 nan 8.190 nan 0.000 0.452 17 K N 1.971 122.401 120.400 0.050 0.000 2.343 17 K HA 0.516 4.836 4.320 -0.000 0.000 0.250 17 K C -0.139 176.494 176.600 0.055 0.000 1.087 17 K CA -0.248 56.075 56.287 0.060 0.000 0.853 17 K CB 0.641 33.174 32.500 0.055 0.000 1.133 17 K HN 0.342 nan 8.250 nan 0.000 0.509 18 V N 0.808 120.763 119.914 0.068 0.000 2.777 18 V HA 0.211 4.331 4.120 -0.000 0.000 0.267 18 V C -1.604 174.540 176.094 0.082 0.000 1.031 18 V CA -0.762 61.581 62.300 0.073 0.000 0.921 18 V CB 1.274 33.151 31.823 0.090 0.000 1.055 18 V HN 0.509 nan 8.190 nan 0.000 0.485 19 V N 3.282 123.233 119.914 0.062 0.000 2.398 19 V HA 0.723 4.843 4.120 -0.000 0.000 0.286 19 V C -0.165 175.963 176.094 0.056 0.000 1.026 19 V CA -0.398 61.937 62.300 0.057 0.000 0.868 19 V CB 1.675 33.520 31.823 0.036 0.000 0.982 19 V HN 0.862 nan 8.190 nan 0.000 0.443 20 N N 6.207 124.947 118.700 0.066 0.000 2.904 20 N HA 0.460 5.200 4.740 -0.000 0.000 0.257 20 N C -1.093 174.449 175.510 0.054 0.000 1.363 20 N CA -2.126 50.961 53.050 0.061 0.000 0.856 20 N CB 1.399 39.931 38.487 0.075 0.000 1.166 20 N HN 0.509 nan 8.380 nan 0.000 0.499 21 P HA -0.238 nan 4.420 nan 0.000 0.219 21 P C 0.349 177.669 177.300 0.032 0.000 1.145 21 P CA 1.224 64.340 63.100 0.027 0.000 0.813 21 P CB 0.195 31.906 31.700 0.018 0.000 0.771 22 E N -1.313 118.911 120.200 0.040 0.000 2.512 22 E HA 0.033 4.383 4.350 -0.000 0.000 0.195 22 E C 0.466 177.103 176.600 0.063 0.000 1.083 22 E CA -0.307 56.118 56.400 0.043 0.000 0.873 22 E CB -0.334 29.388 29.700 0.037 0.000 0.897 22 E HN 0.162 nan 8.360 nan 0.000 0.514 23 L N 1.419 122.687 121.223 0.074 0.000 2.416 23 L HA 0.246 4.586 4.340 -0.000 0.000 0.262 23 L C 0.169 177.116 176.870 0.128 0.000 1.093 23 L CA -0.730 54.177 54.840 0.111 0.000 0.801 23 L CB 1.077 43.214 42.059 0.129 0.000 1.191 23 L HN 0.161 nan 8.230 nan 0.000 0.459 24 H N 1.046 120.150 119.070 0.058 0.000 2.852 24 H HA 0.110 4.666 4.556 -0.000 0.000 0.362 24 H C 0.260 175.607 175.328 0.031 0.000 1.122 24 H CA 0.975 57.052 56.048 0.049 0.000 1.419 24 H CB 0.719 30.523 29.762 0.070 0.000 1.401 24 H HN 0.496 nan 8.280 nan 0.000 0.609 25 K N 2.167 122.223 120.400 -0.573 0.000 2.436 25 K HA 0.181 4.501 4.320 -0.000 0.000 0.198 25 K C 1.147 177.494 176.600 -0.422 0.000 1.174 25 K CA 0.366 56.431 56.287 -0.369 0.000 0.951 25 K CB 1.078 33.439 32.500 -0.231 0.000 1.040 25 K HN 0.701 nan 8.250 nan 0.000 0.536 26 G N 1.579 109.887 108.800 -0.819 0.000 2.624 26 G HA2 0.171 4.130 3.960 -0.000 0.000 0.217 26 G HA3 0.171 4.130 3.960 -0.000 0.000 0.217 26 G C -0.473 174.458 174.900 0.051 0.000 1.506 26 G CA -0.180 44.760 45.100 -0.267 0.000 1.072 26 G HN -0.048 nan 8.290 nan 0.000 0.568 27 K N 0.695 121.237 120.400 0.236 0.000 2.139 27 K HA 0.437 4.757 4.320 -0.000 0.000 0.243 27 K C -2.070 174.701 176.600 0.284 0.000 0.983 27 K CA -1.407 55.015 56.287 0.226 0.000 0.890 27 K CB 1.791 34.371 32.500 0.133 0.000 1.090 27 K HN 0.261 nan 8.250 nan 0.000 0.445 28 P HA 0.014 nan 4.420 nan 0.000 0.274 28 P C -0.626 176.828 177.300 0.256 0.000 1.256 28 P CA -0.340 62.901 63.100 0.235 0.000 0.795 28 P CB 0.383 32.219 31.700 0.228 0.000 1.038 29 F N 1.143 121.155 119.950 0.104 0.000 2.604 29 F HA 0.244 4.771 4.527 -0.000 0.000 0.337 29 F C 1.631 177.459 175.800 0.047 0.000 1.294 29 F CA -0.519 57.489 58.000 0.013 0.000 1.066 29 F CB -0.954 37.967 39.000 -0.131 0.000 1.391 29 F HN 0.468 nan 8.300 nan 0.000 0.652 30 A N 7.046 129.797 122.820 -0.116 0.000 1.923 30 A HA -0.223 4.097 4.320 -0.000 0.000 0.222 30 A C -0.500 176.937 177.584 -0.246 0.000 1.258 30 A CA 1.905 53.852 52.037 -0.149 0.000 0.670 30 A CB -2.276 16.643 19.000 -0.135 0.000 0.834 30 A HN 0.633 nan 8.150 nan 0.000 0.470 31 P HA 0.078 nan 4.420 nan 0.000 0.299 31 P C -0.053 177.107 177.300 -0.232 0.000 1.515 31 P CA 0.829 63.677 63.100 -0.420 0.000 0.770 31 P CB -0.388 30.947 31.700 -0.609 0.000 1.614 32 L N -1.063 120.111 121.223 -0.081 0.000 3.556 32 L HA 0.314 4.654 4.340 -0.000 0.000 0.346 32 L C 0.258 177.230 176.870 0.171 0.000 1.340 32 L CA -0.007 54.898 54.840 0.108 0.000 0.962 32 L CB 0.428 42.625 42.059 0.230 0.000 1.384 32 L HN -0.063 nan 8.230 nan 0.000 0.615 33 L N 0.469 121.752 121.223 0.101 0.000 2.256 33 L HA 0.613 4.953 4.340 -0.000 0.000 0.261 33 L C -0.591 176.345 176.870 0.111 0.000 1.022 33 L CA -0.569 54.340 54.840 0.116 0.000 0.828 33 L CB 2.165 44.271 42.059 0.079 0.000 1.374 33 L HN 0.133 nan 8.230 nan 0.000 0.436 34 E N 0.108 120.384 120.200 0.127 0.000 2.529 34 E HA 0.193 4.543 4.350 -0.000 0.000 0.334 34 E C -0.862 175.785 176.600 0.078 0.000 1.071 34 E CA -0.685 55.770 56.400 0.091 0.000 0.656 34 E CB 0.575 30.330 29.700 0.092 0.000 1.364 34 E HN 0.422 nan 8.360 nan 0.000 0.398 35 K N 0.946 121.379 120.400 0.055 0.000 2.275 35 K HA -0.274 4.046 4.320 -0.000 0.000 0.310 35 K C -0.060 176.573 176.600 0.056 0.000 1.588 35 K CA 1.644 57.954 56.287 0.039 0.000 0.826 35 K CB -0.659 31.852 32.500 0.018 0.000 0.952 35 K HN 0.731 nan 8.250 nan 0.000 0.889 36 N N -1.992 116.727 118.700 0.031 0.000 2.518 36 N HA -0.060 4.680 4.740 -0.000 0.000 0.301 36 N C -1.523 173.995 175.510 0.013 0.000 0.692 36 N CA 1.095 54.165 53.050 0.032 0.000 0.847 36 N CB 0.083 38.610 38.487 0.068 0.000 2.321 36 N HN 0.548 nan 8.380 nan 0.000 1.339 37 S N 1.558 117.267 115.700 0.014 0.000 3.177 37 S HA -0.118 4.352 4.470 -0.000 0.000 0.853 37 S C -0.643 173.967 174.600 0.016 0.000 1.035 37 S CA 0.236 58.442 58.200 0.011 0.000 1.238 37 S CB -0.202 63.000 63.200 0.004 0.000 0.919 37 S HN 0.292 nan 8.310 nan 0.000 0.291 38 K N 2.317 122.730 120.400 0.022 0.000 2.355 38 K HA 0.257 4.577 4.320 -0.000 0.000 0.270 38 K C 1.624 178.238 176.600 0.023 0.000 1.003 38 K CA 0.409 56.714 56.287 0.030 0.000 0.957 38 K CB 0.883 33.407 32.500 0.039 0.000 0.939 38 K HN 0.780 nan 8.250 nan 0.000 0.482 39 S N 0.723 116.437 115.700 0.024 0.000 2.517 39 S HA 0.118 4.588 4.470 -0.000 0.000 0.228 39 S C 1.219 175.832 174.600 0.021 0.000 1.060 39 S CA 0.639 58.849 58.200 0.017 0.000 0.937 39 S CB -0.008 63.199 63.200 0.011 0.000 0.840 39 S HN 0.823 nan 8.310 nan 0.000 0.546 40 G N 0.687 109.503 108.800 0.028 0.000 2.134 40 G HA2 0.216 4.176 3.960 -0.000 0.000 0.209 40 G HA3 0.216 4.176 3.960 -0.000 0.000 0.209 40 G C 1.153 176.067 174.900 0.023 0.000 0.993 40 G CA 0.367 45.485 45.100 0.030 0.000 0.669 40 G HN 1.839 nan 8.290 nan 0.000 0.519 41 G N -1.264 107.548 108.800 0.019 0.000 2.168 41 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.257 41 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.257 41 G C 0.385 175.288 174.900 0.005 0.000 0.997 41 G CA 1.275 46.381 45.100 0.010 0.000 0.708 41 G HN 1.009 nan 8.290 nan 0.000 0.520 42 R N -0.004 120.500 120.500 0.006 0.000 2.457 42 R HA 0.572 4.912 4.340 -0.000 0.000 0.284 42 R C 0.788 177.087 176.300 -0.002 0.000 1.024 42 R CA -0.294 55.808 56.100 0.004 0.000 1.025 42 R CB 0.549 30.853 30.300 0.007 0.000 1.063 42 R HN 0.451 nan 8.270 nan 0.000 0.493 43 N N -0.045 118.653 118.700 -0.004 0.000 2.431 43 N HA 0.051 4.791 4.740 -0.000 0.000 0.289 43 N C 0.329 175.834 175.510 -0.008 0.000 1.277 43 N CA -0.758 52.287 53.050 -0.009 0.000 0.972 43 N CB 0.580 39.060 38.487 -0.012 0.000 1.143 43 N HN 0.455 nan 8.380 nan 0.000 0.578 44 N N 0.772 119.466 118.700 -0.010 0.000 2.188 44 N HA -0.130 4.610 4.740 -0.000 0.000 0.184 44 N C 0.527 176.034 175.510 -0.006 0.000 1.018 44 N CA 1.036 54.081 53.050 -0.009 0.000 0.858 44 N CB -0.635 37.845 38.487 -0.011 0.000 0.989 44 N HN 0.524 nan 8.380 nan 0.000 0.426 45 N N 0.647 119.344 118.700 -0.006 0.000 2.550 45 N HA -0.023 4.716 4.740 -0.000 0.000 0.186 45 N C 0.993 176.503 175.510 0.000 0.000 1.110 45 N CA 0.894 53.942 53.050 -0.003 0.000 0.912 45 N CB 0.189 38.674 38.487 -0.003 0.000 0.968 45 N HN 0.342 nan 8.380 nan 0.000 0.448 46 G N 1.187 109.988 108.800 0.000 0.000 2.136 46 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.242 46 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.242 46 G C -0.118 174.786 174.900 0.006 0.000 0.989 46 G CA -0.283 44.819 45.100 0.003 0.000 0.682 46 G HN 0.203 nan 8.290 nan 0.000 0.522 47 R N 0.084 120.587 120.500 0.006 0.000 2.349 47 R HA 0.444 4.784 4.340 -0.000 0.000 0.299 47 R C 0.888 177.195 176.300 0.011 0.000 1.027 47 R CA -1.107 54.999 56.100 0.011 0.000 0.958 47 R CB 0.640 30.947 30.300 0.012 0.000 1.047 47 R HN 0.320 nan 8.270 nan 0.000 0.468 48 I N 3.692 124.272 120.570 0.016 0.000 2.573 48 I HA -0.121 4.049 4.170 -0.000 0.000 0.295 48 I C 1.781 177.910 176.117 0.019 0.000 1.141 48 I CA 0.239 61.547 61.300 0.014 0.000 1.364 48 I CB 0.073 38.079 38.000 0.011 0.000 1.447 48 I HN 0.699 nan 8.210 nan 0.000 0.571 49 T N 0.780 115.337 114.554 0.005 0.000 2.732 49 T HA -0.077 4.272 4.350 -0.000 0.000 0.261 49 T C 0.992 175.687 174.700 -0.008 0.000 1.040 49 T CA 0.824 62.919 62.100 -0.007 0.000 1.145 49 T CB -0.160 68.692 68.868 -0.026 0.000 0.866 49 T HN 0.438 nan 8.240 nan 0.000 0.427 50 T N 2.798 117.344 114.554 -0.013 0.000 2.770 50 T HA 0.485 4.834 4.350 -0.000 0.000 0.297 50 T C 0.096 174.760 174.700 -0.060 0.000 0.997 50 T CA -0.691 61.396 62.100 -0.022 0.000 0.949 50 T CB 1.175 70.037 68.868 -0.010 0.000 0.941 50 T HN 0.285 nan 8.240 nan 0.000 0.457 51 R N 1.698 122.108 120.500 -0.149 0.000 2.944 51 R HA 0.161 4.501 4.340 -0.000 0.000 0.279 51 R C -0.115 175.947 176.300 -0.397 0.000 1.048 51 R CA -0.338 55.530 56.100 -0.386 0.000 1.196 51 R CB -0.087 29.749 30.300 -0.773 0.000 1.134 51 R HN 0.834 nan 8.270 nan 0.000 0.525 52 H N -0.764 118.339 119.070 0.056 0.000 2.686 52 H HA -0.172 4.384 4.556 -0.000 0.000 0.294 52 H C -0.624 174.731 175.328 0.046 0.000 0.852 52 H CA 0.539 56.614 56.048 0.045 0.000 0.949 52 H CB -1.166 28.622 29.762 0.043 0.000 1.575 52 H HN 0.513 nan 8.280 nan 0.000 0.310 53 I N 1.379 122.019 120.570 0.117 0.000 2.785 53 I HA 0.469 4.639 4.170 -0.000 0.000 0.277 53 I C -0.123 176.037 176.117 0.071 0.000 1.591 53 I CA 0.615 61.968 61.300 0.088 0.000 1.150 53 I CB 0.503 38.543 38.000 0.066 0.000 1.550 53 I HN 0.814 nan 8.210 nan 0.000 0.414 54 G N 3.571 112.417 108.800 0.077 0.000 2.364 54 G HA2 0.572 4.531 3.960 -0.000 0.000 0.286 54 G HA3 0.572 4.531 3.960 -0.000 0.000 0.286 54 G C 0.363 175.313 174.900 0.084 0.000 1.241 54 G CA 0.069 45.211 45.100 0.070 0.000 0.887 54 G HN 1.537 nan 8.290 nan 0.000 0.484 55 G N -0.258 108.591 108.800 0.082 0.000 2.690 55 G HA2 0.358 4.318 3.960 -0.000 0.000 0.334 55 G HA3 0.358 4.318 3.960 -0.000 0.000 0.334 55 G C 1.934 176.909 174.900 0.126 0.000 1.250 55 G CA 2.363 47.523 45.100 0.101 0.000 0.994 55 G HN 2.976 nan 8.290 nan 0.000 0.549 56 G N -1.625 107.272 108.800 0.162 0.000 2.888 56 G HA2 0.153 4.113 3.960 -0.000 0.000 0.441 56 G HA3 0.153 4.113 3.960 -0.000 0.000 0.441 56 G C 0.117 175.161 174.900 0.239 0.000 1.461 56 G CA 1.066 46.288 45.100 0.203 0.000 0.897 56 G HN 2.160 nan 8.290 nan 0.000 0.547 57 H N 0.314 119.453 119.070 0.115 0.000 2.127 57 H HA 0.506 5.062 4.556 -0.000 0.000 0.273 57 H C 1.913 177.278 175.328 0.061 0.000 1.686 57 H CA 0.878 56.968 56.048 0.070 0.000 1.464 57 H CB 0.334 30.120 29.762 0.041 0.000 1.739 57 H HN 0.548 nan 8.280 nan 0.000 0.687 58 K N -0.200 119.878 120.400 -0.536 0.000 2.044 58 K HA 0.075 4.395 4.320 -0.000 0.000 0.204 58 K C -0.471 176.027 176.600 -0.171 0.000 1.045 58 K CA 0.934 57.009 56.287 -0.354 0.000 0.951 58 K CB -0.065 32.138 32.500 -0.496 0.000 0.738 58 K HN 0.679 nan 8.250 nan 0.000 0.443 59 Q N -0.872 118.822 119.800 -0.176 0.000 3.072 59 Q HA -0.181 4.159 4.340 -0.000 0.000 0.063 59 Q C -1.558 174.447 176.000 0.008 0.000 1.624 59 Q CA 0.553 56.346 55.803 -0.016 0.000 0.332 59 Q CB -0.808 27.961 28.738 0.051 0.000 0.594 59 Q HN 0.451 nan 8.270 nan 0.000 0.321 60 A N 4.412 127.250 122.820 0.029 0.000 2.310 60 A HA 0.489 4.809 4.320 -0.000 0.000 0.304 60 A C -1.104 176.535 177.584 0.091 0.000 1.231 60 A CA -0.463 51.609 52.037 0.058 0.000 0.799 60 A CB 0.601 19.621 19.000 0.034 0.000 1.162 60 A HN 0.567 nan 8.150 nan 0.000 0.486 61 Y N 2.539 122.846 120.300 0.012 0.000 2.702 61 Y HA 0.158 4.708 4.550 -0.000 0.000 0.336 61 Y C 1.132 177.045 175.900 0.021 0.000 1.235 61 Y CA 1.009 59.118 58.100 0.016 0.000 1.492 61 Y CB 0.476 38.951 38.460 0.025 0.000 1.308 61 Y HN 0.880 nan 8.280 nan 0.000 0.589 62 R N 2.692 122.870 120.500 -0.538 0.000 1.511 62 R HA 0.324 4.664 4.340 -0.000 0.000 0.111 62 R C 0.265 176.480 176.300 -0.141 0.000 1.705 62 R CA 0.594 56.519 56.100 -0.291 0.000 1.912 62 R CB -0.054 29.946 30.300 -0.500 0.000 1.115 62 R HN 0.731 nan 8.270 nan 0.000 0.582 63 I N -2.764 117.722 120.570 -0.141 0.000 4.272 63 I HA 0.030 4.200 4.170 -0.000 0.000 0.283 63 I C 1.000 177.132 176.117 0.025 0.000 1.104 63 I CA 0.610 61.988 61.300 0.130 0.000 1.336 63 I CB -0.319 37.828 38.000 0.244 0.000 1.833 63 I HN 0.255 nan 8.210 nan 0.000 0.429 64 V N 1.412 121.305 119.914 -0.035 0.000 0.663 64 V HA -0.397 3.723 4.120 -0.000 0.000 0.092 64 V C 0.297 176.240 176.094 -0.251 0.000 1.173 64 V CA 2.438 64.585 62.300 -0.256 0.000 3.186 64 V CB -1.453 29.961 31.823 -0.683 0.000 0.398 64 V HN 0.902 nan 8.190 nan 0.000 0.384 65 D N -1.107 119.054 120.400 -0.399 0.000 3.716 65 D HA -0.078 4.562 4.640 -0.000 0.000 0.220 65 D C -0.534 175.598 176.300 -0.279 0.000 1.213 65 D CA 0.859 54.758 54.000 -0.170 0.000 0.781 65 D CB -1.548 39.228 40.800 -0.040 0.000 0.506 65 D HN 0.581 nan 8.370 nan 0.000 0.222 66 F N 2.513 122.484 119.950 0.034 0.000 2.727 66 F HA 0.350 4.877 4.527 -0.000 0.000 0.302 66 F C 2.227 178.029 175.800 0.004 0.000 1.097 66 F CA -0.308 57.695 58.000 0.004 0.000 1.330 66 F CB 0.041 39.037 39.000 -0.007 0.000 1.084 66 F HN 0.205 nan 8.300 nan 0.000 0.578 67 K N 0.234 120.738 120.400 0.173 0.000 2.076 67 K HA 0.046 4.366 4.320 -0.000 0.000 0.204 67 K C 0.466 177.108 176.600 0.070 0.000 1.051 67 K CA 0.365 56.715 56.287 0.106 0.000 0.949 67 K CB 0.098 32.648 32.500 0.083 0.000 0.726 67 K HN -0.180 nan 8.250 nan 0.000 0.443 68 R N 1.444 121.979 120.500 0.058 0.000 3.267 68 R HA -0.160 4.180 4.340 -0.000 0.000 0.254 68 R C -0.659 175.673 176.300 0.054 0.000 0.993 68 R CA 0.282 56.419 56.100 0.060 0.000 0.670 68 R CB -2.611 27.725 30.300 0.059 0.000 1.125 68 R HN 0.325 nan 8.270 nan 0.000 0.434 69 N N 1.126 119.843 118.700 0.028 0.000 2.483 69 N HA 0.149 4.889 4.740 -0.000 0.000 0.278 69 N C 0.105 175.613 175.510 -0.002 0.000 1.355 69 N CA -0.052 53.004 53.050 0.011 0.000 0.896 69 N CB -0.010 38.473 38.487 -0.007 0.000 1.100 69 N HN 0.234 nan 8.380 nan 0.000 0.460 70 K N 0.569 120.942 120.400 -0.045 0.000 4.418 70 K HA -0.190 4.130 4.320 -0.000 0.000 0.285 70 K C -1.351 175.258 176.600 0.015 0.000 0.874 70 K CA 0.298 56.535 56.287 -0.083 0.000 0.844 70 K CB -1.277 31.053 32.500 -0.282 0.000 1.691 70 K HN 0.389 nan 8.250 nan 0.000 0.433 71 D N 0.319 120.736 120.400 0.029 0.000 2.387 71 D HA 0.369 5.009 4.640 -0.000 0.000 0.251 71 D C 1.519 177.852 176.300 0.056 0.000 1.141 71 D CA 0.701 54.734 54.000 0.056 0.000 0.987 71 D CB 0.739 41.560 40.800 0.036 0.000 1.116 71 D HN 0.512 nan 8.370 nan 0.000 0.491 72 G N -0.377 108.457 108.800 0.057 0.000 2.257 72 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.267 72 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.267 72 G C 0.250 175.188 174.900 0.064 0.000 0.984 72 G CA 0.152 45.279 45.100 0.046 0.000 0.626 72 G HN 0.412 nan 8.290 nan 0.000 0.540 73 I N 2.859 123.497 120.570 0.113 0.000 2.321 73 I HA 0.362 4.532 4.170 -0.000 0.000 0.291 73 I C -1.461 174.768 176.117 0.186 0.000 0.998 73 I CA -2.873 58.528 61.300 0.169 0.000 1.227 73 I CB 0.856 38.995 38.000 0.231 0.000 1.368 73 I HN -0.026 nan 8.210 nan 0.000 0.466 74 P HA 0.550 nan 4.420 nan 0.000 0.289 74 P C -0.932 176.240 177.300 -0.214 0.000 1.299 74 P CA -0.299 62.765 63.100 -0.060 0.000 0.766 74 P CB 1.736 33.412 31.700 -0.040 0.000 1.226 75 A N -1.161 121.483 122.820 -0.293 0.000 2.590 75 A HA 0.517 4.837 4.320 -0.000 0.000 0.294 75 A C -1.267 176.169 177.584 -0.248 0.000 1.046 75 A CA -0.504 51.302 52.037 -0.385 0.000 0.684 75 A CB 0.879 19.334 19.000 -0.908 0.000 1.279 75 A HN 0.333 nan 8.150 nan 0.000 0.415 76 V N 0.452 120.253 119.914 -0.190 0.000 2.376 76 V HA 0.644 4.763 4.120 -0.000 0.000 0.287 76 V C 0.437 176.455 176.094 -0.126 0.000 1.015 76 V CA -0.427 61.794 62.300 -0.132 0.000 0.834 76 V CB 0.613 32.381 31.823 -0.093 0.000 1.001 76 V HN 1.862 nan 8.190 nan 0.000 0.428 77 V N 1.690 121.537 119.914 -0.111 0.000 2.691 77 V HA -0.001 4.119 4.120 -0.000 0.000 0.262 77 V C 1.430 177.477 176.094 -0.078 0.000 0.954 77 V CA 0.614 62.860 62.300 -0.089 0.000 1.171 77 V CB -1.345 30.443 31.823 -0.058 0.000 0.957 77 V HN 0.993 nan 8.190 nan 0.000 0.466 78 E N 4.071 124.210 120.200 -0.102 0.000 2.097 78 E HA -0.158 4.192 4.350 -0.000 0.000 0.196 78 E C 1.080 177.640 176.600 -0.067 0.000 1.000 78 E CA 2.111 58.453 56.400 -0.098 0.000 0.804 78 E CB 0.155 29.765 29.700 -0.149 0.000 0.740 78 E HN 1.014 nan 8.360 nan 0.000 0.454 79 R N -1.414 119.049 120.500 -0.061 0.000 2.756 79 R HA 0.473 4.812 4.340 -0.000 0.000 0.273 79 R C -1.558 174.746 176.300 0.006 0.000 1.030 79 R CA -0.762 55.325 56.100 -0.022 0.000 0.887 79 R CB 0.657 30.928 30.300 -0.048 0.000 1.274 79 R HN -0.117 nan 8.270 nan 0.000 0.461 80 L N 1.410 122.658 121.223 0.042 0.000 2.319 80 L HA 0.495 4.835 4.340 -0.000 0.000 0.281 80 L C -0.382 176.545 176.870 0.095 0.000 1.005 80 L CA -0.555 54.320 54.840 0.058 0.000 0.828 80 L CB 1.828 43.920 42.059 0.055 0.000 1.227 80 L HN 0.611 nan 8.230 nan 0.000 0.415 81 E N 1.574 121.826 120.200 0.086 0.000 2.232 81 E HA 0.262 4.612 4.350 -0.000 0.000 0.264 81 E C -1.466 175.193 176.600 0.098 0.000 0.973 81 E CA -0.827 55.642 56.400 0.116 0.000 0.849 81 E CB 2.595 32.352 29.700 0.094 0.000 1.198 81 E HN 0.334 nan 8.360 nan 0.000 0.407 82 Y N 1.270 121.580 120.300 0.016 0.000 2.301 82 Y HA 0.205 4.755 4.550 -0.000 0.000 0.325 82 Y C -0.625 175.237 175.900 -0.063 0.000 1.203 82 Y CA -0.056 58.040 58.100 -0.007 0.000 1.255 82 Y CB 1.042 39.516 38.460 0.024 0.000 1.232 82 Y HN 0.306 nan 8.280 nan 0.000 0.501 83 D N 6.536 126.562 120.400 -0.623 0.000 2.788 83 D HA 0.298 4.938 4.640 -0.000 0.000 0.247 83 D C -2.445 173.546 176.300 -0.516 0.000 1.236 83 D CA -2.047 51.692 54.000 -0.434 0.000 0.898 83 D CB 2.675 43.263 40.800 -0.354 0.000 1.401 83 D HN 0.319 nan 8.370 nan 0.000 0.549 84 P HA 0.051 nan 4.420 nan 0.000 0.216 84 P C 0.645 177.916 177.300 -0.048 0.000 1.156 84 P CA 0.694 63.763 63.100 -0.052 0.000 0.855 84 P CB 0.388 32.163 31.700 0.125 0.000 0.786 85 N N -0.240 118.433 118.700 -0.045 0.000 2.503 85 N HA -0.147 4.593 4.740 -0.000 0.000 0.189 85 N C 0.783 176.292 175.510 -0.002 0.000 1.048 85 N CA 0.806 53.865 53.050 0.015 0.000 0.905 85 N CB -0.389 38.111 38.487 0.022 0.000 0.951 85 N HN 0.319 nan 8.380 nan 0.000 0.446 86 R N -1.731 118.721 120.500 -0.080 0.000 2.764 86 R HA 0.406 4.746 4.340 -0.000 0.000 0.270 86 R C 0.006 176.206 176.300 -0.166 0.000 1.014 86 R CA -0.532 55.520 56.100 -0.080 0.000 0.904 86 R CB 0.856 31.130 30.300 -0.044 0.000 1.236 86 R HN -0.009 nan 8.270 nan 0.000 0.466 87 S N -0.174 115.414 115.700 -0.186 0.000 2.470 87 S HA 0.128 4.598 4.470 -0.000 0.000 0.225 87 S C 1.285 175.696 174.600 -0.314 0.000 1.006 87 S CA 0.141 58.121 58.200 -0.367 0.000 0.934 87 S CB -0.068 62.849 63.200 -0.472 0.000 0.778 87 S HN 0.751 nan 8.310 nan 0.000 0.517 88 A N 2.144 124.860 122.820 -0.172 0.000 2.262 88 A HA 0.382 4.702 4.320 -0.000 0.000 0.275 88 A C 0.318 177.820 177.584 -0.137 0.000 1.402 88 A CA -0.275 51.702 52.037 -0.101 0.000 0.817 88 A CB -0.218 18.771 19.000 -0.019 0.000 1.271 88 A HN 0.546 nan 8.150 nan 0.000 0.520 89 N N -0.392 118.257 118.700 -0.085 0.000 2.609 89 N HA 0.275 5.015 4.740 -0.000 0.000 0.268 89 N C -0.945 174.516 175.510 -0.081 0.000 1.106 89 N CA -0.634 52.359 53.050 -0.095 0.000 0.823 89 N CB 0.498 38.963 38.487 -0.035 0.000 1.263 89 N HN 0.475 nan 8.380 nan 0.000 0.533 90 I N 2.293 122.774 120.570 -0.149 0.000 3.003 90 I HA 0.036 4.206 4.170 -0.000 0.000 0.294 90 I C 0.463 176.551 176.117 -0.048 0.000 1.237 90 I CA 0.756 61.955 61.300 -0.169 0.000 1.417 90 I CB 0.642 38.400 38.000 -0.405 0.000 1.340 90 I HN 0.554 nan 8.210 nan 0.000 0.594 91 A N 6.589 129.438 122.820 0.048 0.000 2.488 91 A HA 0.508 4.827 4.320 -0.000 0.000 0.295 91 A C -0.645 177.051 177.584 0.185 0.000 1.045 91 A CA -0.565 51.534 52.037 0.103 0.000 0.703 91 A CB 1.071 20.096 19.000 0.042 0.000 1.271 91 A HN 0.521 nan 8.150 nan 0.000 0.400 92 L N 2.155 123.456 121.223 0.129 0.000 2.348 92 L HA 0.504 4.844 4.340 -0.000 0.000 0.200 92 L C 1.325 178.140 176.870 -0.092 0.000 1.154 92 L CA 1.610 56.411 54.840 -0.065 0.000 0.856 92 L CB 0.990 42.933 42.059 -0.193 0.000 1.297 92 L HN 1.117 nan 8.230 nan 0.000 0.550 93 V N -1.016 118.800 119.914 -0.164 0.000 3.264 93 V HA 0.191 4.311 4.120 -0.000 0.000 0.212 93 V C -0.733 175.255 176.094 -0.175 0.000 1.617 93 V CA 0.304 62.510 62.300 -0.157 0.000 1.064 93 V CB -0.078 31.655 31.823 -0.149 0.000 1.059 93 V HN 0.899 nan 8.190 nan 0.000 0.482 94 L N 1.744 122.886 121.223 -0.134 0.000 3.121 94 L HA -0.181 4.159 4.340 -0.000 0.000 0.581 94 L C -1.130 175.720 176.870 -0.033 0.000 1.002 94 L CA 0.807 55.598 54.840 -0.081 0.000 1.291 94 L CB -1.177 40.797 42.059 -0.142 0.000 1.409 94 L HN 0.448 nan 8.230 nan 0.000 0.691 95 Y N 4.899 125.146 120.300 -0.089 0.000 2.299 95 Y HA 0.317 4.867 4.550 -0.000 0.000 0.335 95 Y C 1.634 177.503 175.900 -0.051 0.000 1.287 95 Y CA -0.332 57.733 58.100 -0.059 0.000 1.424 95 Y CB 0.478 38.910 38.460 -0.047 0.000 1.326 95 Y HN 0.476 nan 8.280 nan 0.000 0.567 96 K N 0.513 120.976 120.400 0.104 0.000 2.555 96 K HA -0.101 4.219 4.320 -0.000 0.000 0.193 96 K C 0.815 177.451 176.600 0.061 0.000 1.032 96 K CA 0.719 57.035 56.287 0.049 0.000 1.004 96 K CB -0.202 32.313 32.500 0.025 0.000 0.804 96 K HN 0.638 nan 8.250 nan 0.000 0.496 97 D N -0.149 120.310 120.400 0.099 0.000 2.347 97 D HA -0.035 4.605 4.640 -0.000 0.000 0.213 97 D C 1.171 177.489 176.300 0.030 0.000 0.985 97 D CA 1.031 55.062 54.000 0.051 0.000 0.879 97 D CB 0.440 41.258 40.800 0.029 0.000 0.919 97 D HN 0.333 nan 8.370 nan 0.000 0.526 98 G N 0.651 109.475 108.800 0.040 0.000 2.259 98 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 98 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 98 G C 0.266 175.176 174.900 0.017 0.000 1.001 98 G CA 0.201 45.313 45.100 0.020 0.000 0.627 98 G HN 0.484 nan 8.290 nan 0.000 0.501 99 E N 1.510 121.721 120.200 0.018 0.000 2.266 99 E HA 0.578 4.928 4.350 -0.000 0.000 0.277 99 E C 0.375 176.993 176.600 0.030 0.000 1.018 99 E CA -0.924 55.478 56.400 0.004 0.000 0.840 99 E CB 0.504 30.174 29.700 -0.049 0.000 1.082 99 E HN 0.526 nan 8.360 nan 0.000 0.395 100 R N 3.787 124.270 120.500 -0.028 0.000 2.599 100 R HA 0.601 4.941 4.340 -0.000 0.000 0.295 100 R C -0.367 175.868 176.300 -0.108 0.000 0.963 100 R CA -0.862 55.179 56.100 -0.098 0.000 0.883 100 R CB 1.972 32.048 30.300 -0.374 0.000 1.171 100 R HN 0.524 nan 8.270 nan 0.000 0.450 101 R N 0.800 121.257 120.500 -0.071 0.000 3.150 101 R HA 0.483 4.823 4.340 -0.000 0.000 0.236 101 R C -0.958 175.226 176.300 -0.194 0.000 1.469 101 R CA -0.858 55.186 56.100 -0.094 0.000 1.045 101 R CB 1.060 31.384 30.300 0.041 0.000 1.481 101 R HN 0.413 nan 8.270 nan 0.000 0.506 102 Y N -0.102 120.185 120.300 -0.021 0.000 2.549 102 Y HA 0.636 5.186 4.550 -0.000 0.000 0.339 102 Y C -0.156 175.675 175.900 -0.116 0.000 1.053 102 Y CA -0.792 57.262 58.100 -0.077 0.000 1.105 102 Y CB 1.499 39.895 38.460 -0.106 0.000 1.258 102 Y HN 0.272 nan 8.280 nan 0.000 0.478 103 I N 1.355 121.982 120.570 0.094 0.000 2.841 103 I HA 0.101 4.271 4.170 -0.000 0.000 0.298 103 I C -0.237 175.852 176.117 -0.047 0.000 1.304 103 I CA -0.720 60.564 61.300 -0.027 0.000 1.019 103 I CB 2.233 40.237 38.000 0.007 0.000 1.282 103 I HN 0.374 nan 8.210 nan 0.000 0.432 104 L N 4.364 125.545 121.223 -0.071 0.000 2.349 104 L HA 0.062 4.402 4.340 -0.000 0.000 0.220 104 L C 1.078 177.978 176.870 0.051 0.000 1.130 104 L CA 1.463 56.294 54.840 -0.014 0.000 0.791 104 L CB -0.906 41.179 42.059 0.043 0.000 0.918 104 L HN 0.846 nan 8.230 nan 0.000 0.444 105 A N -1.151 121.714 122.820 0.075 0.000 1.554 105 A HA -0.101 4.219 4.320 -0.000 0.000 0.210 105 A C -2.079 175.555 177.584 0.084 0.000 1.250 105 A CA -0.103 51.975 52.037 0.068 0.000 0.617 105 A CB -1.589 17.430 19.000 0.031 0.000 1.224 105 A HN 0.204 nan 8.150 nan 0.000 0.190 106 P HA 0.248 nan 4.420 nan 0.000 0.297 106 P C 1.072 178.333 177.300 -0.064 0.000 1.303 106 P CA -0.283 62.770 63.100 -0.079 0.000 0.753 106 P CB 0.657 32.251 31.700 -0.176 0.000 1.281 107 K N 0.362 120.701 120.400 -0.102 0.000 2.015 107 K HA -0.152 4.168 4.320 -0.000 0.000 0.220 107 K C 1.703 178.284 176.600 -0.032 0.000 1.055 107 K CA 2.359 58.614 56.287 -0.054 0.000 0.951 107 K CB -1.554 30.907 32.500 -0.065 0.000 0.725 107 K HN 0.657 nan 8.250 nan 0.000 0.449 108 G N 1.044 109.822 108.800 -0.037 0.000 3.353 108 G HA2 0.149 4.108 3.960 -0.000 0.000 0.247 108 G HA3 0.149 4.108 3.960 -0.000 0.000 0.247 108 G C 0.500 175.391 174.900 -0.015 0.000 1.025 108 G CA -0.095 44.991 45.100 -0.023 0.000 1.863 108 G HN 0.467 nan 8.290 nan 0.000 0.635 109 L N -1.376 119.842 121.223 -0.008 0.000 2.798 109 L HA 0.353 4.693 4.340 -0.000 0.000 0.254 109 L C 0.983 177.854 176.870 0.001 0.000 1.176 109 L CA -0.379 54.461 54.840 0.001 0.000 0.991 109 L CB -0.246 41.820 42.059 0.010 0.000 1.225 109 L HN 0.018 nan 8.230 nan 0.000 0.420 110 K N 2.125 122.522 120.400 -0.004 0.000 2.472 110 K HA 0.262 4.581 4.320 -0.000 0.000 0.280 110 K C 0.373 176.969 176.600 -0.008 0.000 1.028 110 K CA 0.279 56.564 56.287 -0.004 0.000 1.045 110 K CB 0.614 33.109 32.500 -0.008 0.000 0.902 110 K HN 0.490 nan 8.250 nan 0.000 0.478 111 A N 2.997 125.816 122.820 -0.003 0.000 2.407 111 A HA 0.444 4.764 4.320 -0.000 0.000 0.248 111 A C 1.140 178.714 177.584 -0.017 0.000 1.082 111 A CA 0.502 52.534 52.037 -0.009 0.000 0.785 111 A CB 0.157 19.158 19.000 0.002 0.000 1.020 111 A HN 1.068 nan 8.150 nan 0.000 0.489 112 G N 1.313 110.096 108.800 -0.028 0.000 2.195 112 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.246 112 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.246 112 G C 0.011 174.888 174.900 -0.038 0.000 0.984 112 G CA 0.369 45.450 45.100 -0.032 0.000 0.633 112 G HN 0.812 nan 8.290 nan 0.000 0.525 113 D N 0.837 121.213 120.400 -0.039 0.000 2.371 113 D HA 0.479 5.119 4.640 -0.000 0.000 0.242 113 D C 0.763 177.026 176.300 -0.061 0.000 1.218 113 D CA 0.354 54.328 54.000 -0.043 0.000 0.945 113 D CB 0.412 41.191 40.800 -0.036 0.000 1.137 113 D HN 0.368 nan 8.370 nan 0.000 0.464 114 Q N 0.225 119.989 119.800 -0.061 0.000 2.337 114 Q HA 0.619 4.959 4.340 -0.000 0.000 0.266 114 Q C -0.268 175.683 176.000 -0.083 0.000 1.023 114 Q CA -0.667 55.088 55.803 -0.080 0.000 0.829 114 Q CB 2.439 31.138 28.738 -0.065 0.000 1.306 114 Q HN 0.487 nan 8.270 nan 0.000 0.449 115 I N -1.957 118.540 120.570 -0.121 0.000 3.264 115 I HA 0.704 4.874 4.170 -0.000 0.000 0.315 115 I C -1.117 174.923 176.117 -0.130 0.000 1.154 115 I CA -0.909 60.326 61.300 -0.108 0.000 0.962 115 I CB 2.736 40.671 38.000 -0.108 0.000 1.265 115 I HN 0.587 nan 8.210 nan 0.000 0.463 116 Q N 1.205 120.962 119.800 -0.072 0.000 2.776 116 Q HA 0.514 4.854 4.340 -0.000 0.000 0.289 116 Q C -2.009 174.004 176.000 0.021 0.000 0.912 116 Q CA -0.557 55.228 55.803 -0.029 0.000 0.789 116 Q CB 2.291 31.021 28.738 -0.013 0.000 1.498 116 Q HN 1.053 nan 8.270 nan 0.000 0.408 117 S N -0.145 115.592 115.700 0.062 0.000 2.627 117 S HA 1.038 5.507 4.470 -0.000 0.000 0.283 117 S C -0.262 174.370 174.600 0.053 0.000 1.127 117 S CA -0.009 58.226 58.200 0.059 0.000 0.863 117 S CB 2.171 65.418 63.200 0.078 0.000 1.121 117 S HN 1.323 nan 8.310 nan 0.000 0.479 118 G N -0.104 108.719 108.800 0.038 0.000 2.347 118 G HA2 0.268 4.228 3.960 -0.000 0.000 0.321 118 G HA3 0.268 4.228 3.960 -0.000 0.000 0.321 118 G C 0.074 174.986 174.900 0.020 0.000 1.412 118 G CA -0.273 44.844 45.100 0.029 0.000 0.990 118 G HN 1.326 nan 8.290 nan 0.000 0.637 119 V N 0.795 120.718 119.914 0.015 0.000 2.250 119 V HA -0.225 3.895 4.120 -0.000 0.000 0.253 119 V C 2.851 178.951 176.094 0.010 0.000 1.065 119 V CA 3.256 65.562 62.300 0.010 0.000 1.039 119 V CB -0.837 30.991 31.823 0.007 0.000 0.647 119 V HN 0.960 nan 8.190 nan 0.000 0.446 120 D N 0.966 121.373 120.400 0.011 0.000 2.077 120 D HA 0.030 4.670 4.640 -0.000 0.000 0.197 120 D C 1.455 177.761 176.300 0.010 0.000 0.983 120 D CA 1.245 55.251 54.000 0.009 0.000 0.841 120 D CB -0.985 39.821 40.800 0.009 0.000 0.992 120 D HN 0.690 nan 8.370 nan 0.000 0.450 121 A N 0.911 123.739 122.820 0.013 0.000 5.778 121 A HA 0.159 4.479 4.320 -0.000 0.000 0.313 121 A C 0.570 178.159 177.584 0.007 0.000 1.849 121 A CA 2.390 54.434 52.037 0.013 0.000 0.746 121 A CB -1.524 17.486 19.000 0.017 0.000 1.308 121 A HN 1.715 nan 8.150 nan 0.000 0.397 122 A N -2.238 120.586 122.820 0.007 0.000 2.508 122 A HA 0.572 4.892 4.320 -0.000 0.000 0.297 122 A C -0.299 177.288 177.584 0.004 0.000 1.036 122 A CA 0.292 52.331 52.037 0.003 0.000 0.957 122 A CB 0.049 19.048 19.000 -0.001 0.000 1.428 122 A HN 2.437 nan 8.150 nan 0.000 0.393 123 I N 2.336 122.909 120.570 0.005 0.000 3.022 123 I HA 0.247 4.417 4.170 -0.000 0.000 0.290 123 I C -0.007 176.110 176.117 0.002 0.000 1.212 123 I CA 1.327 62.631 61.300 0.006 0.000 1.377 123 I CB -0.247 37.755 38.000 0.004 0.000 1.417 123 I HN 0.614 nan 8.210 nan 0.000 0.540 124 K N 8.540 128.943 120.400 0.004 0.000 2.589 124 K HA 0.433 4.753 4.320 -0.000 0.000 0.265 124 K C -2.959 173.643 176.600 0.004 0.000 0.935 124 K CA -1.458 54.828 56.287 -0.002 0.000 0.850 124 K CB 2.015 34.511 32.500 -0.006 0.000 1.372 124 K HN 0.231 nan 8.250 nan 0.000 0.420 125 P HA 0.044 nan 4.420 nan 0.000 0.263 125 P C 0.463 177.768 177.300 0.009 0.000 1.195 125 P CA 1.369 64.466 63.100 -0.005 0.000 0.762 125 P CB 0.716 32.396 31.700 -0.033 0.000 0.799 126 G N 2.910 111.737 108.800 0.046 0.000 2.218 126 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.216 126 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.216 126 G C 0.013 174.934 174.900 0.034 0.000 0.994 126 G CA -0.458 44.668 45.100 0.044 0.000 0.637 126 G HN 0.547 nan 8.290 nan 0.000 0.505 127 N N 1.879 120.600 118.700 0.034 0.000 2.457 127 N HA 0.552 5.292 4.740 -0.000 0.000 0.250 127 N C 0.228 175.765 175.510 0.046 0.000 0.982 127 N CA 0.100 53.165 53.050 0.026 0.000 0.941 127 N CB 1.291 39.785 38.487 0.013 0.000 1.120 127 N HN 0.207 nan 8.380 nan 0.000 0.505 128 T N 1.971 116.554 114.554 0.048 0.000 2.856 128 T HA 0.422 4.772 4.350 -0.000 0.000 0.306 128 T C 0.154 174.880 174.700 0.042 0.000 1.062 128 T CA 0.109 62.239 62.100 0.051 0.000 1.083 128 T CB 0.305 69.205 68.868 0.052 0.000 0.984 128 T HN 0.264 nan 8.240 nan 0.000 0.542 129 L N 2.296 123.541 121.223 0.038 0.000 2.700 129 L HA 0.314 4.654 4.340 -0.000 0.000 0.255 129 L C -2.557 174.326 176.870 0.023 0.000 0.933 129 L CA -1.827 53.030 54.840 0.029 0.000 0.920 129 L CB 2.875 44.950 42.059 0.026 0.000 1.472 129 L HN 0.425 nan 8.230 nan 0.000 0.426 130 P HA 0.164 nan 4.420 nan 0.000 0.276 130 P C 0.563 177.864 177.300 0.002 0.000 1.253 130 P CA -0.308 62.795 63.100 0.004 0.000 0.766 130 P CB 1.026 32.725 31.700 -0.001 0.000 0.845 131 M N 2.326 121.926 119.600 0.000 0.000 2.327 131 M HA -0.241 4.239 4.480 -0.000 0.000 0.258 131 M C 2.066 178.363 176.300 -0.005 0.000 1.079 131 M CA 1.782 57.082 55.300 0.001 0.000 1.056 131 M CB -0.565 32.034 32.600 -0.003 0.000 1.387 131 M HN 0.283 nan 8.290 nan 0.000 0.423 132 R N 0.778 121.270 120.500 -0.013 0.000 2.193 132 R HA -0.114 4.226 4.340 -0.000 0.000 0.229 132 R C 1.190 177.488 176.300 -0.005 0.000 1.110 132 R CA 1.642 57.734 56.100 -0.014 0.000 0.988 132 R CB -0.151 30.138 30.300 -0.020 0.000 0.871 132 R HN 0.411 nan 8.270 nan 0.000 0.458 133 N N -0.041 118.659 118.700 -0.000 0.000 2.545 133 N HA 0.069 4.809 4.740 -0.000 0.000 0.190 133 N C 0.461 175.975 175.510 0.006 0.000 1.043 133 N CA 0.551 53.602 53.050 0.003 0.000 0.879 133 N CB -0.439 38.051 38.487 0.005 0.000 1.210 133 N HN 0.303 nan 8.380 nan 0.000 0.437 134 I N 1.023 121.598 120.570 0.009 0.000 3.003 134 I HA 0.099 4.269 4.170 -0.000 0.000 0.294 134 I C -1.931 174.191 176.117 0.009 0.000 1.237 134 I CA -1.047 60.260 61.300 0.011 0.000 1.417 134 I CB -0.134 37.877 38.000 0.018 0.000 1.340 134 I HN -0.038 nan 8.210 nan 0.000 0.594 135 P HA 0.114 nan 4.420 nan 0.000 0.323 135 P C -0.873 176.432 177.300 0.008 0.000 1.374 135 P CA -0.070 63.034 63.100 0.006 0.000 0.798 135 P CB 0.175 31.877 31.700 0.003 0.000 1.763 136 V N -2.621 117.296 119.914 0.007 0.000 2.962 136 V HA 0.554 4.674 4.120 -0.000 0.000 0.313 136 V C 0.933 177.031 176.094 0.007 0.000 1.099 136 V CA 0.025 62.331 62.300 0.009 0.000 0.971 136 V CB 0.789 32.617 31.823 0.008 0.000 1.028 136 V HN 0.848 nan 8.190 nan 0.000 0.430 137 G N 2.563 111.370 108.800 0.012 0.000 2.200 137 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.268 137 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.268 137 G C 0.439 175.339 174.900 -0.001 0.000 0.986 137 G CA 0.644 45.749 45.100 0.008 0.000 0.677 137 G HN 0.786 nan 8.290 nan 0.000 0.532 138 S N -0.050 115.652 115.700 0.003 0.000 2.576 138 S HA 0.355 4.825 4.470 -0.000 0.000 0.272 138 S C 1.964 176.560 174.600 -0.007 0.000 1.352 138 S CA 0.482 58.680 58.200 -0.005 0.000 1.021 138 S CB 1.157 64.362 63.200 0.007 0.000 0.887 138 S HN 0.947 nan 8.310 nan 0.000 0.542 139 T N -0.517 114.015 114.554 -0.037 0.000 2.929 139 T HA -0.011 4.339 4.350 -0.000 0.000 0.271 139 T C 1.120 175.839 174.700 0.032 0.000 1.085 139 T CA 0.690 62.750 62.100 -0.067 0.000 1.125 139 T CB -0.858 67.931 68.868 -0.132 0.000 0.874 139 T HN 0.526 nan 8.240 nan 0.000 0.494 140 V N 0.696 120.642 119.914 0.053 0.000 0.691 140 V HA -0.281 3.839 4.120 -0.000 0.000 0.092 140 V C 0.702 176.914 176.094 0.197 0.000 0.770 140 V CA 1.564 63.929 62.300 0.110 0.000 3.097 140 V CB -1.575 30.317 31.823 0.115 0.000 0.182 140 V HN 1.077 nan 8.190 nan 0.000 0.066 141 H N -0.952 118.169 119.070 0.085 0.000 3.432 141 H HA 0.116 4.672 4.556 -0.000 0.000 0.256 141 H C -0.009 175.372 175.328 0.089 0.000 1.581 141 H CA -0.106 55.999 56.048 0.096 0.000 1.318 141 H CB -0.005 29.801 29.762 0.074 0.000 1.832 141 H HN 0.913 nan 8.280 nan 0.000 0.896 142 N N 2.265 120.862 118.700 -0.170 0.000 2.380 142 N HA 0.064 4.804 4.740 -0.000 0.000 0.292 142 N C -0.630 174.866 175.510 -0.023 0.000 1.302 142 N CA 0.326 53.282 53.050 -0.158 0.000 1.007 142 N CB -0.116 38.185 38.487 -0.310 0.000 1.408 142 N HN 0.411 nan 8.380 nan 0.000 0.487 143 V N 1.955 121.887 119.914 0.029 0.000 3.376 143 V HA 0.099 4.219 4.120 -0.000 0.000 0.303 143 V C 0.818 176.923 176.094 0.018 0.000 1.100 143 V CA -0.230 62.090 62.300 0.033 0.000 1.126 143 V CB 0.733 32.581 31.823 0.043 0.000 1.085 143 V HN 0.677 nan 8.190 nan 0.000 0.480 144 E N 1.333 121.542 120.200 0.016 0.000 2.220 144 E HA 0.276 4.626 4.350 -0.000 0.000 0.256 144 E C 0.489 177.095 176.600 0.010 0.000 0.881 144 E CA -0.665 55.742 56.400 0.011 0.000 0.766 144 E CB 1.058 30.767 29.700 0.014 0.000 1.187 144 E HN 0.584 nan 8.360 nan 0.000 0.419 145 M N 2.197 121.804 119.600 0.013 0.000 3.138 145 M HA -0.171 4.309 4.480 -0.000 0.000 0.280 145 M C 0.780 177.100 176.300 0.033 0.000 1.053 145 M CA 1.916 57.235 55.300 0.032 0.000 1.065 145 M CB -1.062 31.555 32.600 0.028 0.000 1.207 145 M HN 0.344 nan 8.290 nan 0.000 0.551 146 K N 1.175 121.592 120.400 0.028 0.000 2.172 146 K HA 0.203 4.523 4.320 -0.000 0.000 0.276 146 K C -2.194 174.406 176.600 0.000 0.000 1.013 146 K CA -1.808 54.493 56.287 0.023 0.000 0.913 146 K CB 0.973 33.492 32.500 0.032 0.000 1.055 146 K HN 0.067 nan 8.250 nan 0.000 0.461 147 P HA -0.025 nan 4.420 nan 0.000 0.263 147 P C 0.220 177.516 177.300 -0.008 0.000 1.276 147 P CA 0.721 63.807 63.100 -0.024 0.000 0.986 147 P CB 0.161 31.832 31.700 -0.049 0.000 1.105 148 G N 2.983 111.784 108.800 0.002 0.000 2.192 148 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.193 148 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.193 148 G C 0.885 175.795 174.900 0.016 0.000 0.999 148 G CA 0.230 45.335 45.100 0.009 0.000 0.659 148 G HN 0.527 nan 8.290 nan 0.000 0.503 149 K N 0.101 120.510 120.400 0.015 0.000 1.974 149 K HA 0.371 4.691 4.320 -0.000 0.000 0.211 149 K C 1.965 178.582 176.600 0.027 0.000 1.039 149 K CA 2.121 58.416 56.287 0.015 0.000 0.947 149 K CB -0.231 32.273 32.500 0.007 0.000 0.735 149 K HN 0.925 nan 8.250 nan 0.000 0.441 150 G N -1.638 107.180 108.800 0.031 0.000 4.589 150 G HA2 0.175 4.135 3.960 -0.000 0.000 0.218 150 G HA3 0.175 4.135 3.960 -0.000 0.000 0.218 150 G C -0.115 174.826 174.900 0.068 0.000 0.678 150 G CA 0.014 45.155 45.100 0.068 0.000 0.859 150 G HN 0.699 nan 8.290 nan 0.000 0.650 151 G N -0.028 108.783 108.800 0.019 0.000 3.285 151 G HA2 0.086 4.046 3.960 -0.000 0.000 0.685 151 G HA3 0.086 4.046 3.960 -0.000 0.000 0.685 151 G C 0.022 174.875 174.900 -0.078 0.000 0.938 151 G CA 0.363 45.466 45.100 0.004 0.000 0.778 151 G HN 0.735 nan 8.290 nan 0.000 0.515 152 Q N 0.616 120.371 119.800 -0.076 0.000 2.126 152 Q HA 0.329 4.669 4.340 -0.000 0.000 0.233 152 Q C 1.056 177.014 176.000 -0.070 0.000 0.788 152 Q CA -0.128 55.602 55.803 -0.122 0.000 0.968 152 Q CB 1.037 29.711 28.738 -0.106 0.000 1.163 152 Q HN 0.636 nan 8.270 nan 0.000 0.471 153 L N 0.872 122.078 121.223 -0.028 0.000 2.334 153 L HA 0.632 4.972 4.340 -0.000 0.000 0.277 153 L C 0.296 177.175 176.870 0.014 0.000 1.075 153 L CA -0.787 54.052 54.840 -0.003 0.000 0.804 153 L CB 1.126 43.196 42.059 0.018 0.000 1.174 153 L HN 0.186 nan 8.230 nan 0.000 0.438 154 A N 2.497 125.330 122.820 0.021 0.000 2.519 154 A HA -0.222 4.098 4.320 -0.000 0.000 0.297 154 A C 1.233 178.859 177.584 0.070 0.000 1.472 154 A CA 1.141 53.211 52.037 0.055 0.000 0.739 154 A CB -1.249 17.821 19.000 0.116 0.000 1.096 154 A HN 0.938 nan 8.150 nan 0.000 0.414 155 R N -0.032 120.489 120.500 0.035 0.000 2.195 155 R HA 0.179 4.519 4.340 -0.000 0.000 0.197 155 R C 1.543 177.884 176.300 0.068 0.000 0.990 155 R CA 0.925 57.058 56.100 0.054 0.000 1.048 155 R CB 0.149 30.444 30.300 -0.008 0.000 0.997 155 R HN 0.717 nan 8.270 nan 0.000 0.502 156 S N -0.080 115.639 115.700 0.033 0.000 2.606 156 S HA 0.415 4.885 4.470 -0.000 0.000 0.257 156 S C 0.115 174.732 174.600 0.029 0.000 1.327 156 S CA -0.359 57.848 58.200 0.011 0.000 0.984 156 S CB 0.664 63.862 63.200 -0.004 0.000 0.941 156 S HN 0.324 nan 8.310 nan 0.000 0.576 157 A N 0.724 123.538 122.820 -0.010 0.000 2.366 157 A HA 0.526 4.846 4.320 -0.000 0.000 0.249 157 A C 1.592 179.205 177.584 0.049 0.000 1.084 157 A CA 0.190 52.236 52.037 0.015 0.000 0.794 157 A CB -1.106 17.871 19.000 -0.037 0.000 1.034 157 A HN 2.067 nan 8.150 nan 0.000 0.491 158 G N 0.135 108.977 108.800 0.070 0.000 2.284 158 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.268 158 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.268 158 G C 0.823 175.762 174.900 0.064 0.000 0.980 158 G CA 1.940 47.093 45.100 0.088 0.000 0.631 158 G HN 2.160 nan 8.290 nan 0.000 0.548 159 T N -1.071 113.495 114.554 0.019 0.000 2.802 159 T HA 0.575 4.925 4.350 -0.000 0.000 0.305 159 T C -0.126 174.601 174.700 0.046 0.000 1.053 159 T CA 0.795 62.844 62.100 -0.085 0.000 1.058 159 T CB 1.501 70.359 68.868 -0.018 0.000 0.988 159 T HN 1.905 nan 8.240 nan 0.000 0.539 160 Y N -2.599 117.747 120.300 0.077 0.000 2.765 160 Y HA 0.614 5.164 4.550 -0.000 0.000 0.350 160 Y C -1.924 174.015 175.900 0.065 0.000 1.196 160 Y CA -1.778 56.368 58.100 0.078 0.000 1.119 160 Y CB 0.117 38.597 38.460 0.033 0.000 1.368 160 Y HN 0.611 nan 8.280 nan 0.000 0.463 161 V N 1.582 121.718 119.914 0.369 0.000 3.040 161 V HA 0.580 4.700 4.120 -0.000 0.000 0.312 161 V C -1.114 175.107 176.094 0.211 0.000 1.115 161 V CA -1.041 61.406 62.300 0.245 0.000 0.998 161 V CB 2.177 34.085 31.823 0.142 0.000 1.042 161 V HN 0.781 nan 8.190 nan 0.000 0.433 162 Q N 2.664 122.556 119.800 0.155 0.000 2.325 162 Q HA 0.514 4.854 4.340 -0.000 0.000 0.270 162 Q C -1.020 175.020 176.000 0.068 0.000 1.020 162 Q CA -0.761 55.099 55.803 0.096 0.000 0.785 162 Q CB 2.414 31.207 28.738 0.091 0.000 1.259 162 Q HN 0.523 nan 8.270 nan 0.000 0.452 163 I N 3.925 124.525 120.570 0.049 0.000 2.501 163 I HA -0.065 4.105 4.170 -0.000 0.000 0.305 163 I C 1.420 177.556 176.117 0.031 0.000 1.197 163 I CA 0.381 61.704 61.300 0.038 0.000 1.793 163 I CB -0.675 37.342 38.000 0.029 0.000 1.521 163 I HN 0.592 nan 8.210 nan 0.000 0.843 164 V N 4.213 124.148 119.914 0.035 0.000 2.380 164 V HA -0.170 3.950 4.120 -0.000 0.000 0.251 164 V C 1.139 177.246 176.094 0.023 0.000 1.063 164 V CA 1.815 64.133 62.300 0.029 0.000 1.055 164 V CB -0.651 31.192 31.823 0.032 0.000 0.657 164 V HN 0.883 nan 8.190 nan 0.000 0.455 165 A N -0.280 122.553 122.820 0.023 0.000 2.581 165 A HA 0.719 5.039 4.320 -0.000 0.000 0.294 165 A C -0.916 176.681 177.584 0.021 0.000 1.035 165 A CA -0.883 51.165 52.037 0.019 0.000 0.684 165 A CB 0.994 20.004 19.000 0.017 0.000 1.282 165 A HN 0.443 nan 8.150 nan 0.000 0.417 166 R N 0.980 121.491 120.500 0.019 0.000 2.412 166 R HA 0.680 5.020 4.340 -0.000 0.000 0.304 166 R C -1.900 174.414 176.300 0.024 0.000 1.066 166 R CA -0.477 55.636 56.100 0.022 0.000 0.923 166 R CB 1.057 31.366 30.300 0.015 0.000 1.156 166 R HN 0.336 nan 8.270 nan 0.000 0.513 167 D N 2.962 123.380 120.400 0.031 0.000 2.441 167 D HA 0.506 5.146 4.640 -0.000 0.000 0.231 167 D C 0.924 177.247 176.300 0.039 0.000 1.073 167 D CA 0.658 54.673 54.000 0.025 0.000 0.850 167 D CB 1.590 42.397 40.800 0.012 0.000 1.062 167 D HN 0.752 nan 8.370 nan 0.000 0.524 168 G N 2.252 111.073 108.800 0.034 0.000 2.552 168 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.267 168 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.267 168 G C 0.852 175.791 174.900 0.064 0.000 1.174 168 G CA 0.186 45.313 45.100 0.045 0.000 0.955 168 G HN 0.739 nan 8.290 nan 0.000 0.546 169 A N -1.039 121.852 122.820 0.120 0.000 2.308 169 A HA 0.686 5.005 4.320 -0.000 0.000 0.217 169 A C 0.530 178.159 177.584 0.075 0.000 1.216 169 A CA 0.944 53.042 52.037 0.103 0.000 0.864 169 A CB 0.112 19.189 19.000 0.128 0.000 0.902 169 A HN 0.753 nan 8.150 nan 0.000 0.499 170 Y N -2.025 118.235 120.300 -0.068 0.000 2.602 170 Y HA 0.607 5.157 4.550 -0.000 0.000 0.330 170 Y C -0.149 175.711 175.900 -0.067 0.000 1.114 170 Y CA -1.368 56.676 58.100 -0.094 0.000 1.182 170 Y CB 1.904 40.273 38.460 -0.150 0.000 1.305 170 Y HN -0.164 nan 8.280 nan 0.000 0.502 171 V N 0.942 120.895 119.914 0.064 0.000 2.569 171 V HA 0.270 4.390 4.120 -0.000 0.000 0.301 171 V C -0.503 175.616 176.094 0.042 0.000 1.044 171 V CA -0.991 61.330 62.300 0.034 0.000 0.874 171 V CB 1.823 33.646 31.823 0.000 0.000 1.002 171 V HN 0.781 nan 8.190 nan 0.000 0.424 172 T N 7.264 121.842 114.554 0.040 0.000 2.747 172 T HA 0.553 4.903 4.350 -0.000 0.000 0.301 172 T C -0.424 174.298 174.700 0.038 0.000 0.952 172 T CA -0.478 61.645 62.100 0.038 0.000 0.983 172 T CB -0.232 68.653 68.868 0.029 0.000 0.930 172 T HN 0.509 nan 8.240 nan 0.000 0.494 173 L N 2.673 123.923 121.223 0.044 0.000 2.313 173 L HA 0.706 5.045 4.340 -0.000 0.000 0.268 173 L C -0.017 176.886 176.870 0.056 0.000 1.010 173 L CA -1.420 53.450 54.840 0.050 0.000 0.814 173 L CB 1.122 43.214 42.059 0.054 0.000 1.304 173 L HN 0.680 nan 8.230 nan 0.000 0.441 174 R N 1.492 122.031 120.500 0.065 0.000 2.247 174 R HA 0.587 4.926 4.340 -0.000 0.000 0.329 174 R C -0.671 175.672 176.300 0.071 0.000 1.014 174 R CA -0.543 55.597 56.100 0.066 0.000 0.907 174 R CB 0.372 30.715 30.300 0.073 0.000 1.146 174 R HN 0.728 nan 8.270 nan 0.000 0.499 175 L N 2.919 124.172 121.223 0.050 0.000 2.479 175 L HA 0.081 4.421 4.340 -0.000 0.000 0.270 175 L C 1.914 178.783 176.870 -0.000 0.000 1.236 175 L CA -0.339 54.520 54.840 0.030 0.000 0.823 175 L CB 0.340 42.413 42.059 0.023 0.000 1.098 175 L HN 0.570 nan 8.230 nan 0.000 0.500 176 R N 0.823 121.290 120.500 -0.055 0.000 2.200 176 R HA -0.122 4.217 4.340 -0.000 0.000 0.234 176 R C 2.067 178.323 176.300 -0.073 0.000 1.127 176 R CA 1.522 57.540 56.100 -0.137 0.000 0.989 176 R CB -0.485 29.688 30.300 -0.212 0.000 0.869 176 R HN 0.859 nan 8.270 nan 0.000 0.459 177 S N -1.078 114.602 115.700 -0.034 0.000 2.603 177 S HA 0.031 4.501 4.470 -0.000 0.000 0.229 177 S C 1.235 175.835 174.600 -0.000 0.000 0.972 177 S CA 0.730 58.921 58.200 -0.015 0.000 0.935 177 S CB -0.015 63.182 63.200 -0.004 0.000 0.769 177 S HN 0.468 nan 8.310 nan 0.000 0.536 178 G N 0.633 109.436 108.800 0.005 0.000 2.153 178 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.252 178 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.252 178 G C -0.205 174.710 174.900 0.025 0.000 0.994 178 G CA 0.424 45.536 45.100 0.021 0.000 0.698 178 G HN 0.778 nan 8.290 nan 0.000 0.521 179 E N -0.716 119.499 120.200 0.025 0.000 2.283 179 E HA 0.660 5.010 4.350 -0.000 0.000 0.271 179 E C -0.034 176.588 176.600 0.038 0.000 1.031 179 E CA -1.069 55.349 56.400 0.030 0.000 0.868 179 E CB 0.455 30.173 29.700 0.029 0.000 1.094 179 E HN 0.053 nan 8.360 nan 0.000 0.401 180 M N 3.598 123.222 119.600 0.040 0.000 2.055 180 M HA 0.295 4.774 4.480 -0.000 0.000 0.347 180 M C -0.738 175.594 176.300 0.053 0.000 1.123 180 M CA 0.025 55.351 55.300 0.043 0.000 1.035 180 M CB 0.661 33.282 32.600 0.036 0.000 1.484 180 M HN 0.318 nan 8.290 nan 0.000 0.428 181 R N 2.901 123.437 120.500 0.060 0.000 2.599 181 R HA 0.525 4.865 4.340 -0.000 0.000 0.295 181 R C -0.694 175.649 176.300 0.072 0.000 0.963 181 R CA -0.660 55.488 56.100 0.081 0.000 0.883 181 R CB 1.757 32.111 30.300 0.090 0.000 1.171 181 R HN 0.603 nan 8.270 nan 0.000 0.450 182 K N 1.391 121.836 120.400 0.074 0.000 2.090 182 K HA 0.476 4.796 4.320 -0.000 0.000 0.249 182 K C -0.824 175.806 176.600 0.051 0.000 0.995 182 K CA -0.651 55.667 56.287 0.052 0.000 0.914 182 K CB 1.828 34.331 32.500 0.005 0.000 1.057 182 K HN 0.198 nan 8.250 nan 0.000 0.462 183 V N 0.581 120.512 119.914 0.029 0.000 3.159 183 V HA 0.064 4.184 4.120 -0.000 0.000 0.308 183 V C 0.128 175.979 176.094 -0.406 0.000 1.190 183 V CA -0.494 61.752 62.300 -0.090 0.000 1.037 183 V CB 2.097 33.891 31.823 -0.048 0.000 1.060 183 V HN 0.847 nan 8.190 nan 0.000 0.437 184 E N 1.704 121.584 120.200 -0.533 0.000 2.510 184 E HA 0.007 4.357 4.350 -0.000 0.000 0.202 184 E C 1.455 177.759 176.600 -0.494 0.000 1.072 184 E CA 0.895 56.804 56.400 -0.819 0.000 0.883 184 E CB 0.095 29.526 29.700 -0.448 0.000 0.818 184 E HN 0.999 nan 8.360 nan 0.000 0.548 185 A N 1.399 124.046 122.820 -0.288 0.000 1.691 185 A HA -0.290 4.030 4.320 -0.000 0.000 0.227 185 A C 1.012 178.532 177.584 -0.106 0.000 0.423 185 A CA 1.900 53.847 52.037 -0.150 0.000 1.102 185 A CB -1.658 17.265 19.000 -0.129 0.000 1.455 185 A HN 0.415 nan 8.150 nan 0.000 0.714 186 D N 0.630 120.955 120.400 -0.125 0.000 2.644 186 D HA 0.245 4.885 4.640 -0.000 0.000 0.252 186 D C -0.106 176.157 176.300 -0.061 0.000 1.254 186 D CA 1.046 55.000 54.000 -0.077 0.000 0.884 186 D CB -0.839 39.916 40.800 -0.076 0.000 1.034 186 D HN 0.616 nan 8.370 nan 0.000 0.473 187 C N 1.141 120.407 119.300 -0.057 0.000 2.322 187 C HA 0.395 4.855 4.460 -0.000 0.000 0.324 187 C C 0.990 175.974 174.990 -0.011 0.000 1.284 187 C CA -1.399 57.599 59.018 -0.033 0.000 1.606 187 C CB 1.010 28.726 27.740 -0.039 0.000 2.251 187 C HN 0.255 nan 8.230 nan 0.000 0.502 188 R N 1.895 122.397 120.500 0.003 0.000 2.893 188 R HA 0.442 4.782 4.340 -0.000 0.000 0.279 188 R C 0.722 177.035 176.300 0.021 0.000 1.076 188 R CA 0.352 56.461 56.100 0.016 0.000 1.203 188 R CB 0.120 30.435 30.300 0.024 0.000 1.137 188 R HN 0.913 nan 8.270 nan 0.000 0.541 189 A N -0.635 122.203 122.820 0.031 0.000 2.260 189 A HA 0.085 4.405 4.320 -0.000 0.000 0.153 189 A C 0.003 177.622 177.584 0.059 0.000 1.906 189 A CA 0.366 52.427 52.037 0.041 0.000 1.444 189 A CB -0.316 18.712 19.000 0.048 0.000 1.615 189 A HN 1.062 nan 8.150 nan 0.000 0.356 190 T N -1.105 113.489 114.554 0.066 0.000 0.541 190 T HA -0.075 4.275 4.350 -0.000 0.000 0.774 190 T C -0.317 174.475 174.700 0.153 0.000 0.992 190 T CA 0.957 63.116 62.100 0.099 0.000 4.077 190 T CB -1.514 67.414 68.868 0.100 0.000 2.303 190 T HN 1.101 nan 8.240 nan 0.000 0.398 191 L N 3.354 124.653 121.223 0.127 0.000 2.365 191 L HA 0.816 5.156 4.340 -0.000 0.000 0.267 191 L C 1.436 178.346 176.870 0.066 0.000 1.033 191 L CA 0.418 55.315 54.840 0.096 0.000 0.802 191 L CB 1.082 43.167 42.059 0.043 0.000 1.267 191 L HN 1.870 nan 8.230 nan 0.000 0.457 192 G N 0.677 109.468 108.800 -0.015 0.000 3.019 192 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.686 192 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.686 192 G C -0.694 174.017 174.900 -0.316 0.000 1.056 192 G CA -0.896 44.130 45.100 -0.123 0.000 0.774 192 G HN 0.560 nan 8.290 nan 0.000 0.583 193 E N -0.087 119.975 120.200 -0.229 0.000 2.415 193 E HA 0.289 4.639 4.350 -0.000 0.000 0.262 193 E C 1.142 177.503 176.600 -0.400 0.000 1.038 193 E CA -0.016 56.271 56.400 -0.187 0.000 0.921 193 E CB 1.551 31.238 29.700 -0.023 0.000 0.950 193 E HN 0.919 nan 8.360 nan 0.000 0.438 194 V N 2.895 122.639 119.914 -0.283 0.000 2.843 194 V HA 0.177 4.297 4.120 -0.000 0.000 0.305 194 V C 0.875 176.962 176.094 -0.012 0.000 1.065 194 V CA 0.529 62.781 62.300 -0.080 0.000 1.116 194 V CB 0.750 32.734 31.823 0.268 0.000 0.968 194 V HN 0.742 nan 8.190 nan 0.000 0.487 195 G N 4.183 112.993 108.800 0.017 0.000 2.661 195 G HA2 0.115 4.075 3.960 -0.000 0.000 0.272 195 G HA3 0.115 4.075 3.960 -0.000 0.000 0.272 195 G C 0.669 175.589 174.900 0.034 0.000 1.296 195 G CA 0.709 45.820 45.100 0.018 0.000 0.998 195 G HN 1.378 nan 8.290 nan 0.000 0.553 196 N N -1.759 116.964 118.700 0.037 0.000 3.489 196 N HA -0.382 4.358 4.740 -0.000 0.000 0.206 196 N C 1.758 177.312 175.510 0.073 0.000 0.368 196 N CA 3.833 56.918 53.050 0.058 0.000 2.164 196 N CB -1.433 37.087 38.487 0.055 0.000 1.440 196 N HN 2.116 nan 8.380 nan 0.000 0.372 197 A N -0.307 122.567 122.820 0.089 0.000 3.870 197 A HA -0.321 3.999 4.320 -0.000 0.000 0.246 197 A C 1.024 178.668 177.584 0.099 0.000 0.669 197 A CA 2.764 54.858 52.037 0.095 0.000 1.221 197 A CB -2.370 16.678 19.000 0.081 0.000 1.199 197 A HN 0.942 nan 8.150 nan 0.000 0.685 198 E N -0.712 119.545 120.200 0.096 0.000 2.437 198 E HA 0.203 4.553 4.350 -0.000 0.000 0.189 198 E C 1.117 177.773 176.600 0.093 0.000 1.054 198 E CA 0.517 56.963 56.400 0.078 0.000 0.874 198 E CB -0.383 29.354 29.700 0.061 0.000 1.011 198 E HN 0.919 nan 8.360 nan 0.000 0.474 199 H N 2.432 121.524 119.070 0.036 0.000 2.423 199 H HA -0.038 4.518 4.556 -0.000 0.000 0.297 199 H C 2.023 177.374 175.328 0.038 0.000 1.075 199 H CA 1.886 57.957 56.048 0.039 0.000 1.342 199 H CB 0.017 29.797 29.762 0.031 0.000 1.395 199 H HN 0.352 nan 8.280 nan 0.000 0.530 200 M N -0.704 118.835 119.600 -0.101 0.000 2.686 200 M HA 0.014 4.494 4.480 -0.000 0.000 0.246 200 M C 0.507 176.744 176.300 -0.106 0.000 1.096 200 M CA 0.851 56.067 55.300 -0.140 0.000 1.076 200 M CB 0.229 32.822 32.600 -0.012 0.000 1.504 200 M HN 0.188 nan 8.290 nan 0.000 0.524 201 L N 0.820 121.995 121.223 -0.080 0.000 2.509 201 L HA 0.255 4.595 4.340 -0.000 0.000 0.222 201 L C 1.200 178.042 176.870 -0.047 0.000 1.123 201 L CA 0.552 55.368 54.840 -0.040 0.000 0.856 201 L CB -0.789 41.266 42.059 -0.007 0.000 0.985 201 L HN 0.405 nan 8.230 nan 0.000 0.456 202 R N -1.571 118.872 120.500 -0.095 0.000 2.971 202 R HA -0.031 4.309 4.340 -0.000 0.000 0.278 202 R C 0.940 177.221 176.300 -0.032 0.000 1.022 202 R CA 0.781 56.845 56.100 -0.061 0.000 1.187 202 R CB 0.663 30.898 30.300 -0.107 0.000 1.126 202 R HN -0.073 nan 8.270 nan 0.000 0.510 203 V N 0.318 120.232 119.914 -0.001 0.000 3.331 203 V HA 0.049 4.169 4.120 -0.000 0.000 0.259 203 V C 0.730 176.835 176.094 0.018 0.000 1.735 203 V CA 0.742 63.049 62.300 0.011 0.000 1.032 203 V CB -0.297 31.546 31.823 0.033 0.000 0.892 203 V HN 0.883 nan 8.190 nan 0.000 0.384 204 L N 0.093 121.336 121.223 0.033 0.000 3.461 204 L HA -0.351 3.989 4.340 -0.000 0.000 0.094 204 L C 1.752 178.638 176.870 0.027 0.000 4.424 204 L CA 1.729 56.589 54.840 0.033 0.000 0.523 204 L CB -2.015 40.036 42.059 -0.013 0.000 3.542 204 L HN 0.864 nan 8.230 nan 0.000 0.792 205 G N 0.091 108.896 108.800 0.008 0.000 4.391 205 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.210 205 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.210 205 G C 0.122 174.985 174.900 -0.062 0.000 1.547 205 G CA 0.589 45.700 45.100 0.019 0.000 1.103 205 G HN 0.749 nan 8.290 nan 0.000 0.637 206 K N 1.145 121.492 120.400 -0.088 0.000 2.209 206 K HA 0.860 5.180 4.320 -0.000 0.000 0.238 206 K C 1.499 177.974 176.600 -0.208 0.000 1.028 206 K CA 0.159 56.358 56.287 -0.145 0.000 0.935 206 K CB 1.655 34.065 32.500 -0.150 0.000 1.162 206 K HN 0.824 nan 8.250 nan 0.000 0.485 207 A N 0.833 123.524 122.820 -0.215 0.000 1.898 207 A HA 0.007 4.327 4.320 -0.000 0.000 0.214 207 A C 2.252 179.624 177.584 -0.353 0.000 1.183 207 A CA 1.546 53.449 52.037 -0.223 0.000 0.622 207 A CB -1.525 17.377 19.000 -0.164 0.000 0.824 207 A HN 0.938 nan 8.150 nan 0.000 0.444 208 G N 0.068 108.590 108.800 -0.463 0.000 2.505 208 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.220 208 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.220 208 G C 1.751 175.788 174.900 -1.439 0.000 1.145 208 G CA 1.824 46.459 45.100 -0.775 0.000 0.761 208 G HN 0.866 nan 8.290 nan 0.000 0.571 209 A N 1.156 123.187 122.820 -1.314 0.000 1.903 209 A HA 0.053 4.373 4.320 -0.000 0.000 0.219 209 A C 2.848 180.081 177.584 -0.586 0.000 1.191 209 A CA 2.906 54.332 52.037 -1.020 0.000 0.638 209 A CB -0.934 17.905 19.000 -0.268 0.000 0.823 209 A HN 1.013 nan 8.150 nan 0.000 0.451 210 A N -1.468 121.135 122.820 -0.361 0.000 1.897 210 A HA -0.063 4.257 4.320 -0.000 0.000 0.215 210 A C 2.248 179.761 177.584 -0.118 0.000 1.181 210 A CA 1.353 53.300 52.037 -0.150 0.000 0.620 210 A CB -0.402 18.531 19.000 -0.111 0.000 0.821 210 A HN 0.367 nan 8.150 nan 0.000 0.443 211 R N -0.349 120.026 120.500 -0.209 0.000 2.070 211 R HA -0.173 4.167 4.340 -0.000 0.000 0.233 211 R C 1.740 178.079 176.300 0.065 0.000 1.137 211 R CA 1.690 57.742 56.100 -0.081 0.000 0.945 211 R CB -1.109 29.128 30.300 -0.106 0.000 0.845 211 R HN 0.915 nan 8.270 nan 0.000 0.430 212 W N 0.452 121.772 121.300 0.033 0.000 3.316 212 W HA 0.171 4.831 4.660 -0.000 0.000 0.258 212 W C 0.818 177.374 176.519 0.060 0.000 1.330 212 W CA -0.524 56.843 57.345 0.038 0.000 1.595 212 W CB -0.758 28.704 29.460 0.004 0.000 1.088 212 W HN -0.050 nan 8.180 nan 0.000 0.734 213 R N 0.333 121.053 120.500 0.366 0.000 2.476 213 R HA 0.278 4.618 4.340 -0.000 0.000 0.276 213 R C 1.165 177.583 176.300 0.196 0.000 0.941 213 R CA 0.484 56.764 56.100 0.300 0.000 1.088 213 R CB 0.162 30.606 30.300 0.240 0.000 1.216 213 R HN 0.202 nan 8.270 nan 0.000 0.533 214 G N 1.041 109.943 108.800 0.170 0.000 2.303 214 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.260 214 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.260 214 G C -0.558 174.405 174.900 0.105 0.000 1.106 214 G CA 0.081 45.259 45.100 0.130 0.000 0.900 214 G HN 0.123 nan 8.290 nan 0.000 0.495 215 V N 0.810 120.776 119.914 0.086 0.000 2.516 215 V HA 0.428 4.548 4.120 -0.000 0.000 0.271 215 V C 0.578 176.704 176.094 0.054 0.000 0.992 215 V CA -1.603 60.740 62.300 0.072 0.000 0.857 215 V CB 1.004 32.857 31.823 0.050 0.000 1.047 215 V HN 0.439 nan 8.190 nan 0.000 0.455 216 R N 3.897 124.447 120.500 0.083 0.000 2.784 216 R HA 0.295 4.635 4.340 -0.000 0.000 0.266 216 R C -2.178 174.148 176.300 0.043 0.000 1.044 216 R CA -1.337 54.807 56.100 0.073 0.000 1.151 216 R CB 0.294 30.659 30.300 0.108 0.000 1.037 216 R HN 0.411 nan 8.270 nan 0.000 0.478 217 P HA 0.059 nan 4.420 nan 0.000 0.272 217 P C -0.640 176.614 177.300 -0.075 0.000 1.223 217 P CA -0.056 63.019 63.100 -0.041 0.000 0.784 217 P CB 0.526 32.208 31.700 -0.029 0.000 0.923 218 T N 1.215 115.653 114.554 -0.193 0.000 2.770 218 T HA 0.303 4.653 4.350 -0.000 0.000 0.283 218 T C -0.042 174.585 174.700 -0.122 0.000 0.988 218 T CA -0.462 61.440 62.100 -0.330 0.000 0.957 218 T CB 0.795 69.300 68.868 -0.604 0.000 0.930 218 T HN 0.090 nan 8.240 nan 0.000 0.443 219 V N 4.913 124.813 119.914 -0.023 0.000 2.406 219 V HA 0.324 4.444 4.120 -0.000 0.000 0.272 219 V C 0.746 176.825 176.094 -0.025 0.000 1.043 219 V CA -0.918 61.375 62.300 -0.012 0.000 0.915 219 V CB 0.410 32.241 31.823 0.014 0.000 0.988 219 V HN 0.739 nan 8.190 nan 0.000 0.466 220 R N 3.103 123.578 120.500 -0.041 0.000 2.623 220 R HA 0.235 4.575 4.340 -0.000 0.000 0.271 220 R C 1.607 177.834 176.300 -0.121 0.000 1.043 220 R CA 0.593 56.662 56.100 -0.052 0.000 1.083 220 R CB 0.315 30.602 30.300 -0.021 0.000 0.974 220 R HN 0.901 nan 8.270 nan 0.000 0.436 221 G N 0.527 109.176 108.800 -0.253 0.000 2.433 221 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.216 221 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.216 221 G C 1.071 175.840 174.900 -0.219 0.000 1.186 221 G CA 0.991 45.720 45.100 -0.619 0.000 0.779 221 G HN 0.590 nan 8.290 nan 0.000 0.543 222 T N 0.631 115.176 114.554 -0.015 0.000 3.745 222 T HA 0.418 4.768 4.350 -0.000 0.000 0.253 222 T C 1.246 175.945 174.700 -0.001 0.000 1.088 222 T CA 0.989 63.096 62.100 0.012 0.000 0.969 222 T CB -0.552 68.402 68.868 0.144 0.000 1.075 222 T HN 0.364 nan 8.240 nan 0.000 0.608 223 A N 0.882 123.683 122.820 -0.033 0.000 2.600 223 A HA 0.531 4.851 4.320 -0.000 0.000 0.252 223 A C 0.402 177.971 177.584 -0.026 0.000 1.200 223 A CA -0.495 51.529 52.037 -0.023 0.000 0.981 223 A CB 0.316 19.302 19.000 -0.022 0.000 1.207 223 A HN 0.652 nan 8.150 nan 0.000 0.577 224 M N -0.982 118.598 119.600 -0.034 0.000 2.644 224 M HA 0.486 4.966 4.480 -0.000 0.000 0.304 224 M C -0.862 175.428 176.300 -0.017 0.000 1.215 224 M CA -0.778 54.509 55.300 -0.022 0.000 0.871 224 M CB 0.858 33.448 32.600 -0.017 0.000 1.740 224 M HN 0.086 nan 8.290 nan 0.000 0.464 225 N N 1.040 119.731 118.700 -0.015 0.000 2.416 225 N HA 0.099 4.839 4.740 -0.000 0.000 0.246 225 N C -2.094 173.407 175.510 -0.015 0.000 1.260 225 N CA -0.947 52.093 53.050 -0.016 0.000 0.897 225 N CB 0.098 38.576 38.487 -0.016 0.000 1.110 225 N HN 0.450 nan 8.380 nan 0.000 0.439 226 P HA -0.234 nan 4.420 nan 0.000 0.215 226 P C 1.374 178.654 177.300 -0.034 0.000 1.163 226 P CA 1.167 64.253 63.100 -0.024 0.000 0.894 226 P CB 0.002 31.686 31.700 -0.027 0.000 0.791 227 V N -3.037 116.857 119.914 -0.033 0.000 3.284 227 V HA -0.162 3.958 4.120 -0.000 0.000 0.273 227 V C 1.022 177.084 176.094 -0.054 0.000 1.178 227 V CA 2.103 64.378 62.300 -0.041 0.000 1.177 227 V CB -1.217 30.588 31.823 -0.031 0.000 0.793 227 V HN 0.066 nan 8.190 nan 0.000 0.536 228 D N -1.529 118.843 120.400 -0.046 0.000 2.455 228 D HA 0.209 4.849 4.640 -0.000 0.000 0.228 228 D C 0.426 176.693 176.300 -0.055 0.000 1.070 228 D CA 0.466 54.435 54.000 -0.052 0.000 0.881 228 D CB 0.485 41.272 40.800 -0.021 0.000 1.087 228 D HN 0.651 nan 8.370 nan 0.000 0.498 229 H N -0.805 118.170 119.070 -0.159 0.000 3.094 229 H HA 0.154 4.710 4.556 -0.000 0.000 0.346 229 H C -2.321 172.896 175.328 -0.185 0.000 1.238 229 H CA -1.013 54.906 56.048 -0.215 0.000 1.209 229 H CB 2.505 32.145 29.762 -0.204 0.000 1.911 229 H HN -0.366 nan 8.280 nan 0.000 0.540 230 P HA -0.098 nan 4.420 nan 0.000 0.218 230 P C 0.185 177.558 177.300 0.122 0.000 1.146 230 P CA 1.457 64.528 63.100 -0.049 0.000 0.813 230 P CB -0.035 31.573 31.700 -0.153 0.000 0.778 231 H N -1.856 117.304 119.070 0.151 0.000 2.660 231 H HA 0.216 4.772 4.556 -0.000 0.000 0.310 231 H C 1.922 177.137 175.328 -0.189 0.000 1.080 231 H CA -0.386 55.531 56.048 -0.218 0.000 1.145 231 H CB -0.362 29.210 29.762 -0.316 0.000 1.432 231 H HN 0.134 nan 8.280 nan 0.000 0.542 232 G N 1.156 109.961 108.800 0.008 0.000 2.547 232 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.221 232 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.221 232 G C 1.427 176.295 174.900 -0.053 0.000 1.140 232 G CA 0.684 45.771 45.100 -0.022 0.000 0.760 232 G HN 0.685 nan 8.290 nan 0.000 0.583 233 G N -0.281 108.462 108.800 -0.095 0.000 2.632 233 G HA2 0.282 4.242 3.960 -0.000 0.000 0.322 233 G HA3 0.282 4.242 3.960 -0.000 0.000 0.322 233 G C 0.881 175.754 174.900 -0.046 0.000 1.326 233 G CA 1.268 46.314 45.100 -0.090 0.000 0.986 233 G HN 2.385 nan 8.290 nan 0.000 0.541 234 G N -2.351 106.432 108.800 -0.030 0.000 2.484 234 G HA2 0.509 4.469 3.960 -0.000 0.000 0.685 234 G HA3 0.509 4.469 3.960 -0.000 0.000 0.685 234 G C -0.150 174.742 174.900 -0.012 0.000 1.294 234 G CA 0.601 45.690 45.100 -0.019 0.000 0.879 234 G HN 2.217 nan 8.290 nan 0.000 0.646 235 E N -1.461 118.734 120.200 -0.009 0.000 2.313 235 E HA 0.282 4.632 4.350 -0.000 0.000 0.190 235 E C 0.924 177.522 176.600 -0.003 0.000 1.406 235 E CA 2.577 58.973 56.400 -0.006 0.000 0.668 235 E CB -1.227 28.469 29.700 -0.007 0.000 1.135 235 E HN 2.736 nan 8.360 nan 0.000 0.375 236 G N 1.683 110.483 108.800 -0.001 0.000 3.038 236 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.241 236 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.241 236 G C 0.698 175.602 174.900 0.008 0.000 0.968 236 G CA 0.190 45.291 45.100 0.002 0.000 0.949 236 G HN 0.437 nan 8.290 nan 0.000 0.394 237 R N 0.844 121.351 120.500 0.012 0.000 3.789 237 R HA -0.381 3.959 4.340 -0.000 0.000 0.418 237 R C 1.198 177.524 176.300 0.042 0.000 0.309 237 R CA 2.234 58.350 56.100 0.027 0.000 1.202 237 R CB -1.737 28.576 30.300 0.022 0.000 0.845 237 R HN 1.886 nan 8.270 nan 0.000 0.543 238 N N -1.922 116.808 118.700 0.050 0.000 5.823 238 N HA -0.209 4.531 4.740 -0.000 0.000 0.383 238 N C 0.071 175.672 175.510 0.152 0.000 1.085 238 N CA 1.490 54.579 53.050 0.065 0.000 2.375 238 N CB -0.666 37.834 38.487 0.022 0.000 0.626 238 N HN 0.514 nan 8.380 nan 0.000 0.661 239 F N -1.427 118.485 119.950 -0.064 0.000 1.841 239 F HA 0.258 4.785 4.527 -0.000 0.000 0.238 239 F C 1.151 176.896 175.800 -0.093 0.000 1.275 239 F CA 1.473 59.416 58.000 -0.095 0.000 1.217 239 F CB -0.564 38.359 39.000 -0.128 0.000 2.077 239 F HN 0.973 nan 8.300 nan 0.000 0.108 240 G N 3.734 112.721 108.800 0.312 0.000 2.361 240 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.294 240 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.294 240 G C -0.089 174.848 174.900 0.062 0.000 1.004 240 G CA 1.201 46.378 45.100 0.128 0.000 0.870 240 G HN 0.533 nan 8.290 nan 0.000 0.510 241 K N -1.618 118.903 120.400 0.200 0.000 2.409 241 K HA 0.556 4.876 4.320 -0.000 0.000 0.252 241 K C -0.537 176.170 176.600 0.178 0.000 1.036 241 K CA -1.084 55.207 56.287 0.005 0.000 0.871 241 K CB 1.381 33.752 32.500 -0.214 0.000 1.374 241 K HN 0.312 nan 8.250 nan 0.000 0.459 242 H N 0.781 119.991 119.070 0.233 0.000 2.527 242 H HA 0.194 4.750 4.556 -0.000 0.000 0.321 242 H C -2.293 173.241 175.328 0.344 0.000 1.087 242 H CA -1.737 54.456 56.048 0.241 0.000 1.337 242 H CB 0.860 30.714 29.762 0.153 0.000 1.440 242 H HN 0.126 nan 8.280 nan 0.000 0.490 243 P HA -0.069 nan 4.420 nan 0.000 0.257 243 P C -1.066 176.497 177.300 0.439 0.000 1.189 243 P CA 0.295 63.690 63.100 0.492 0.000 0.780 243 P CB 0.123 31.992 31.700 0.282 0.000 0.772 244 V N 0.834 121.058 119.914 0.515 0.000 2.876 244 V HA 0.699 4.819 4.120 -0.000 0.000 0.312 244 V C 0.258 176.417 176.094 0.108 0.000 1.085 244 V CA -1.002 61.440 62.300 0.237 0.000 0.945 244 V CB 1.537 33.464 31.823 0.174 0.000 1.017 244 V HN 0.492 nan 8.190 nan 0.000 0.428 245 T N 0.353 114.981 114.554 0.123 0.000 2.795 245 T HA 0.273 4.623 4.350 -0.000 0.000 0.314 245 T C -1.494 173.138 174.700 -0.113 0.000 1.069 245 T CA -0.432 61.757 62.100 0.147 0.000 1.071 245 T CB 0.534 69.591 68.868 0.315 0.000 0.988 245 T HN 0.656 nan 8.240 nan 0.000 0.543 246 P HA -0.041 nan 4.420 nan 0.000 0.225 246 P C 0.467 177.142 177.300 -1.042 0.000 1.141 246 P CA 1.073 63.441 63.100 -1.219 0.000 0.774 246 P CB -0.009 30.897 31.700 -1.324 0.000 0.760 247 W N -1.760 119.397 121.300 -0.238 0.000 3.008 247 W HA 0.450 5.110 4.660 -0.000 0.000 0.355 247 W C 0.478 176.929 176.519 -0.114 0.000 1.095 247 W CA 0.173 57.426 57.345 -0.152 0.000 1.738 247 W CB 0.091 29.493 29.460 -0.096 0.000 1.091 247 W HN -0.035 nan 8.180 nan 0.000 0.574 248 G N 1.945 110.764 108.800 0.032 0.000 2.828 248 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.262 248 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.262 248 G C -1.032 173.920 174.900 0.087 0.000 1.033 248 G CA -0.190 44.936 45.100 0.043 0.000 1.248 248 G HN 0.234 nan 8.290 nan 0.000 0.551 249 V N 0.885 120.859 119.914 0.100 0.000 2.716 249 V HA 0.420 4.540 4.120 -0.000 0.000 0.284 249 V C 0.319 176.475 176.094 0.103 0.000 1.129 249 V CA -0.973 61.381 62.300 0.090 0.000 0.926 249 V CB 1.446 33.320 31.823 0.086 0.000 1.051 249 V HN 1.220 nan 8.190 nan 0.000 0.458 250 Q N 1.468 121.321 119.800 0.088 0.000 3.163 250 Q HA -0.104 4.236 4.340 -0.000 0.000 0.351 250 Q C 0.349 176.410 176.000 0.102 0.000 1.102 250 Q CA 1.117 56.978 55.803 0.096 0.000 1.201 250 Q CB -0.516 28.240 28.738 0.030 0.000 0.958 250 Q HN 0.814 nan 8.270 nan 0.000 0.419 251 T N 2.603 117.243 114.554 0.144 0.000 3.473 251 T HA 0.099 4.449 4.350 -0.000 0.000 0.247 251 T C 0.651 175.416 174.700 0.108 0.000 1.010 251 T CA 0.194 62.374 62.100 0.133 0.000 0.940 251 T CB 0.039 69.010 68.868 0.173 0.000 1.068 251 T HN 0.404 nan 8.240 nan 0.000 0.604 252 K N -0.040 120.413 120.400 0.087 0.000 2.548 252 K HA 0.362 4.681 4.320 -0.000 0.000 0.209 252 K C 1.345 177.971 176.600 0.043 0.000 1.420 252 K CA 0.168 56.493 56.287 0.065 0.000 0.985 252 K CB 0.594 33.136 32.500 0.069 0.000 1.249 252 K HN 0.299 nan 8.250 nan 0.000 0.557 253 G N 0.048 108.870 108.800 0.036 0.000 3.194 253 G HA2 0.392 4.352 3.960 -0.000 0.000 0.160 253 G HA3 0.392 4.352 3.960 -0.000 0.000 0.160 253 G C -0.891 174.021 174.900 0.020 0.000 1.267 253 G CA -0.339 44.773 45.100 0.020 0.000 0.962 253 G HN -0.042 nan 8.290 nan 0.000 0.612 254 K N -2.189 118.218 120.400 0.011 0.000 1.497 254 K HA -0.172 4.148 4.320 -0.000 0.000 0.694 254 K C 0.384 176.989 176.600 0.010 0.000 1.790 254 K CA 1.108 57.401 56.287 0.009 0.000 1.194 254 K CB -0.651 31.857 32.500 0.013 0.000 2.108 254 K HN 0.528 nan 8.250 nan 0.000 0.560 255 K N -0.724 119.679 120.400 0.005 0.000 2.603 255 K HA 0.036 4.356 4.320 -0.000 0.000 0.205 255 K C 0.763 177.362 176.600 -0.001 0.000 1.500 255 K CA 1.406 57.695 56.287 0.003 0.000 1.059 255 K CB 0.342 32.843 32.500 0.001 0.000 1.416 255 K HN 0.916 nan 8.250 nan 0.000 0.562 256 T N -1.535 113.016 114.554 -0.006 0.000 10.732 256 T HA -0.315 4.034 4.350 -0.000 0.000 0.396 256 T C 0.395 175.084 174.700 -0.020 0.000 1.605 256 T CA 1.420 63.511 62.100 -0.015 0.000 2.571 256 T CB -1.402 67.456 68.868 -0.016 0.000 2.779 256 T HN 0.211 nan 8.240 nan 0.000 1.025 257 R N 2.435 122.927 120.500 -0.015 0.000 2.446 257 R HA 0.419 4.759 4.340 -0.000 0.000 0.314 257 R C -0.543 175.745 176.300 -0.020 0.000 1.003 257 R CA 1.066 57.155 56.100 -0.017 0.000 1.018 257 R CB -0.044 30.250 30.300 -0.011 0.000 0.945 257 R HN 0.515 nan 8.270 nan 0.000 0.419 258 S N 4.432 120.116 115.700 -0.027 0.000 2.461 258 S HA 0.193 4.663 4.470 -0.000 0.000 0.216 258 S C -0.162 174.416 174.600 -0.036 0.000 1.201 258 S CA -0.747 57.436 58.200 -0.029 0.000 1.171 258 S CB 0.318 63.501 63.200 -0.028 0.000 1.169 258 S HN 0.816 nan 8.310 nan 0.000 0.456 259 N N 2.846 121.522 118.700 -0.039 0.000 2.646 259 N HA 0.153 4.893 4.740 -0.000 0.000 0.214 259 N C 0.757 176.234 175.510 -0.054 0.000 1.042 259 N CA 0.354 53.373 53.050 -0.052 0.000 0.925 259 N CB 0.068 38.518 38.487 -0.062 0.000 1.383 259 N HN 0.711 nan 8.380 nan 0.000 0.439 260 K N 0.178 120.550 120.400 -0.047 0.000 3.445 260 K HA -0.256 4.064 4.320 -0.000 0.000 0.316 260 K C 1.253 177.818 176.600 -0.059 0.000 1.278 260 K CA 1.501 57.762 56.287 -0.043 0.000 0.976 260 K CB -0.521 31.959 32.500 -0.034 0.000 1.238 260 K HN 0.283 nan 8.250 nan 0.000 0.430 261 R N -0.009 120.439 120.500 -0.088 0.000 2.121 261 R HA 0.005 4.345 4.340 -0.000 0.000 0.206 261 R C 1.773 177.944 176.300 -0.216 0.000 1.094 261 R CA 1.489 57.514 56.100 -0.125 0.000 1.055 261 R CB 0.109 30.334 30.300 -0.125 0.000 0.964 261 R HN 0.285 nan 8.270 nan 0.000 0.473 262 T N -2.055 112.356 114.554 -0.239 0.000 3.086 262 T HA 0.107 4.457 4.350 -0.000 0.000 0.250 262 T C 0.491 175.101 174.700 -0.150 0.000 1.074 262 T CA 0.056 61.930 62.100 -0.376 0.000 0.988 262 T CB 0.232 68.906 68.868 -0.323 0.000 0.988 262 T HN 0.067 nan 8.240 nan 0.000 0.530 263 D N 2.406 122.763 120.400 -0.073 0.000 2.389 263 D HA -0.049 4.591 4.640 -0.000 0.000 0.221 263 D C 1.718 178.047 176.300 0.049 0.000 0.974 263 D CA 0.876 54.874 54.000 -0.004 0.000 0.923 263 D CB -0.062 40.731 40.800 -0.011 0.000 0.892 263 D HN 0.684 nan 8.370 nan 0.000 0.518 264 K N -0.450 119.998 120.400 0.080 0.000 2.393 264 K HA 0.082 4.402 4.320 -0.000 0.000 0.193 264 K C 0.911 177.745 176.600 0.390 0.000 1.026 264 K CA 0.398 56.793 56.287 0.180 0.000 1.064 264 K CB -0.284 32.316 32.500 0.166 0.000 0.833 264 K HN 0.116 nan 8.250 nan 0.000 0.521 265 F N 0.665 120.615 119.950 -0.000 0.000 2.695 265 F HA 0.378 4.904 4.527 -0.000 0.000 0.303 265 F C 0.209 176.024 175.800 0.025 0.000 1.091 265 F CA -0.899 57.115 58.000 0.024 0.000 1.300 265 F CB 0.542 39.577 39.000 0.059 0.000 1.071 265 F HN -0.122 nan 8.300 nan 0.000 0.578 266 I N 0.447 121.130 120.570 0.188 0.000 2.441 266 I HA 0.166 4.336 4.170 -0.000 0.000 0.295 266 I C 0.750 176.907 176.117 0.067 0.000 0.994 266 I CA -0.537 60.828 61.300 0.108 0.000 1.144 266 I CB 2.043 40.091 38.000 0.080 0.000 1.314 266 I HN -0.194 nan 8.210 nan 0.000 0.445 267 V N 2.148 122.091 119.914 0.050 0.000 3.151 267 V HA 0.364 4.484 4.120 -0.000 0.000 0.241 267 V C 0.796 176.907 176.094 0.028 0.000 1.173 267 V CA 0.160 62.479 62.300 0.032 0.000 1.154 267 V CB -0.143 31.695 31.823 0.024 0.000 0.898 267 V HN 0.657 nan 8.190 nan 0.000 0.473 268 R N 1.548 122.067 120.500 0.031 0.000 2.539 268 R HA 0.427 4.767 4.340 -0.000 0.000 0.295 268 R C -0.803 175.513 176.300 0.028 0.000 1.138 268 R CA -0.405 55.711 56.100 0.027 0.000 0.936 268 R CB 1.771 32.086 30.300 0.025 0.000 1.182 268 R HN 0.315 nan 8.270 nan 0.000 0.459 269 R N 1.976 122.491 120.500 0.024 0.000 2.643 269 R HA 0.100 4.440 4.340 -0.000 0.000 0.270 269 R C 0.681 176.993 176.300 0.020 0.000 1.061 269 R CA -0.199 55.914 56.100 0.022 0.000 1.107 269 R CB 0.764 31.075 30.300 0.018 0.000 0.999 269 R HN 0.455 nan 8.270 nan 0.000 0.460 270 R N 1.047 121.558 120.500 0.019 0.000 2.758 270 R HA -0.041 4.299 4.340 -0.000 0.000 0.263 270 R C -0.332 175.977 176.300 0.015 0.000 1.010 270 R CA 0.802 56.912 56.100 0.016 0.000 1.114 270 R CB 0.500 30.808 30.300 0.013 0.000 0.985 270 R HN 0.664 nan 8.270 nan 0.000 0.439 271 S N 0.000 115.709 115.700 0.015 0.000 2.498 271 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 271 S CA 0.000 58.208 58.200 0.014 0.000 1.107 271 S CB 0.000 63.209 63.200 0.014 0.000 0.593 271 S HN 0.000 nan 8.310 nan 0.000 0.517