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 2qbe_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 0.000 177.603 177.584 0.031 0.000 1.274 1 A CA 0.000 52.052 52.037 0.026 0.000 0.836 1 A CB 0.000 19.011 19.000 0.019 0.000 0.831 2 V N -0.266 119.664 119.914 0.028 0.000 2.300 2 V HA 0.345 4.465 4.120 -0.000 0.000 0.241 2 V C 1.071 177.182 176.094 0.029 0.000 1.034 2 V CA 0.809 63.127 62.300 0.030 0.000 1.021 2 V CB -1.578 30.260 31.823 0.025 0.000 0.662 2 V HN 2.135 nan 8.190 nan 0.000 0.458 3 V N 1.674 121.602 119.914 0.024 0.000 3.683 3 V HA -0.176 3.944 4.120 -0.000 0.000 0.493 3 V C 0.984 177.094 176.094 0.026 0.000 0.682 3 V CA 1.005 63.318 62.300 0.022 0.000 2.008 3 V CB -1.249 30.585 31.823 0.020 0.000 2.427 3 V HN 0.803 nan 8.190 nan 0.000 0.505 4 K N 2.204 122.619 120.400 0.024 0.000 2.867 4 K HA 0.481 4.801 4.320 -0.000 0.000 0.318 4 K C 0.269 176.886 176.600 0.028 0.000 1.081 4 K CA 0.754 57.059 56.287 0.029 0.000 1.275 4 K CB 0.319 32.834 32.500 0.026 0.000 1.472 4 K HN 0.897 nan 8.250 nan 0.000 0.514 5 C N 0.933 120.247 119.300 0.024 0.000 3.218 5 C HA 0.197 4.657 4.460 -0.000 0.000 0.420 5 C C -1.225 173.768 174.990 0.005 0.000 0.987 5 C CA -1.240 57.789 59.018 0.018 0.000 1.196 5 C CB 1.443 29.199 27.740 0.026 0.000 1.576 5 C HN 0.493 nan 8.230 nan 0.000 0.594 6 K N 2.996 123.397 120.400 0.001 0.000 2.451 6 K HA 0.150 4.470 4.320 -0.000 0.000 0.280 6 K C -1.987 174.602 176.600 -0.019 0.000 1.020 6 K CA -1.106 55.177 56.287 -0.007 0.000 1.008 6 K CB 0.583 33.080 32.500 -0.004 0.000 0.917 6 K HN 0.346 nan 8.250 nan 0.000 0.478 7 P HA -0.053 nan 4.420 nan 0.000 0.279 7 P C 0.836 178.111 177.300 -0.042 0.000 1.451 7 P CA 0.523 63.589 63.100 -0.056 0.000 0.783 7 P CB -0.120 31.543 31.700 -0.060 0.000 1.490 8 T N -2.803 111.736 114.554 -0.025 0.000 2.946 8 T HA -0.118 4.232 4.350 -0.000 0.000 0.270 8 T C 0.605 175.294 174.700 -0.018 0.000 1.129 8 T CA 1.315 63.405 62.100 -0.016 0.000 1.103 8 T CB -0.605 68.259 68.868 -0.007 0.000 0.839 8 T HN 0.302 nan 8.240 nan 0.000 0.544 9 S N -0.232 115.451 115.700 -0.029 0.000 2.614 9 S HA 0.499 4.969 4.470 -0.000 0.000 0.280 9 S C -3.504 171.068 174.600 -0.047 0.000 1.111 9 S CA -1.314 56.870 58.200 -0.027 0.000 0.847 9 S CB 1.453 64.648 63.200 -0.009 0.000 1.079 9 S HN 0.107 nan 8.310 nan 0.000 0.452 10 P HA 0.402 nan 4.420 nan 0.000 0.271 10 P C 0.994 178.272 177.300 -0.037 0.000 1.218 10 P CA 1.393 64.458 63.100 -0.059 0.000 0.780 10 P CB 0.303 31.983 31.700 -0.034 0.000 0.901 11 G N 1.852 110.629 108.800 -0.037 0.000 2.147 11 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.244 11 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.244 11 G C 0.834 175.738 174.900 0.008 0.000 1.005 11 G CA 0.141 45.241 45.100 -0.001 0.000 0.713 11 G HN 0.641 nan 8.290 nan 0.000 0.515 12 R N -0.629 119.858 120.500 -0.021 0.000 2.709 12 R HA 0.103 4.443 4.340 -0.000 0.000 0.200 12 R C 2.273 178.552 176.300 -0.036 0.000 0.974 12 R CA 1.005 57.105 56.100 -0.000 0.000 1.416 12 R CB -0.472 29.832 30.300 0.007 0.000 1.709 12 R HN 0.551 nan 8.270 nan 0.000 0.546 13 R N -0.503 119.922 120.500 -0.126 0.000 2.096 13 R HA -0.054 4.286 4.340 -0.000 0.000 0.235 13 R C 0.792 176.995 176.300 -0.161 0.000 1.127 13 R CA 2.068 58.053 56.100 -0.191 0.000 0.968 13 R CB -0.482 29.616 30.300 -0.336 0.000 0.861 13 R HN 0.313 nan 8.270 nan 0.000 0.440 14 H N -0.121 118.955 119.070 0.010 0.000 2.562 14 H HA 0.226 4.782 4.556 -0.000 0.000 0.267 14 H C 0.188 175.525 175.328 0.014 0.000 0.959 14 H CA -0.215 55.838 56.048 0.008 0.000 1.204 14 H CB 0.572 30.335 29.762 0.001 0.000 1.430 14 H HN -0.098 nan 8.280 nan 0.000 0.545 15 V N 2.038 122.021 119.914 0.115 0.000 2.814 15 V HA -0.073 4.046 4.120 -0.000 0.000 0.307 15 V C 0.144 176.283 176.094 0.075 0.000 1.089 15 V CA 0.585 62.940 62.300 0.091 0.000 1.212 15 V CB 0.982 32.855 31.823 0.082 0.000 0.912 15 V HN 0.083 nan 8.190 nan 0.000 0.497 16 V N 5.833 125.788 119.914 0.070 0.000 2.568 16 V HA 0.267 4.387 4.120 -0.000 0.000 0.276 16 V C 0.150 176.278 176.094 0.057 0.000 1.002 16 V CA -0.981 61.352 62.300 0.055 0.000 0.879 16 V CB 1.155 33.005 31.823 0.045 0.000 1.040 16 V HN 0.921 nan 8.190 nan 0.000 0.457 17 K N 2.167 122.602 120.400 0.058 0.000 2.614 17 K HA 0.638 4.958 4.320 -0.000 0.000 0.275 17 K C -0.213 176.422 176.600 0.059 0.000 1.055 17 K CA -0.354 55.971 56.287 0.064 0.000 0.961 17 K CB 0.760 33.291 32.500 0.052 0.000 1.220 17 K HN 0.363 nan 8.250 nan 0.000 0.491 18 V N 1.049 121.002 119.914 0.065 0.000 2.934 18 V HA 0.192 4.312 4.120 -0.000 0.000 0.254 18 V C -1.601 174.532 176.094 0.066 0.000 0.984 18 V CA -0.782 61.559 62.300 0.069 0.000 0.938 18 V CB 1.144 33.025 31.823 0.097 0.000 1.046 18 V HN 0.479 nan 8.190 nan 0.000 0.505 19 V N 3.110 123.050 119.914 0.043 0.000 2.407 19 V HA 0.702 4.822 4.120 -0.000 0.000 0.278 19 V C 0.017 176.131 176.094 0.034 0.000 1.037 19 V CA -0.308 62.010 62.300 0.029 0.000 0.900 19 V CB 1.620 33.448 31.823 0.009 0.000 0.983 19 V HN 0.814 nan 8.190 nan 0.000 0.459 20 N N 6.591 125.314 118.700 0.039 0.000 2.936 20 N HA 0.452 5.192 4.740 -0.000 0.000 0.243 20 N C -1.048 174.478 175.510 0.027 0.000 1.149 20 N CA -2.309 50.765 53.050 0.040 0.000 0.914 20 N CB 1.368 39.890 38.487 0.058 0.000 1.179 20 N HN 0.505 nan 8.380 nan 0.000 0.502 21 P HA -0.257 nan 4.420 nan 0.000 0.218 21 P C 0.562 177.871 177.300 0.014 0.000 1.150 21 P CA 1.449 64.553 63.100 0.007 0.000 0.841 21 P CB 0.309 32.012 31.700 0.005 0.000 0.784 22 E N -0.955 119.258 120.200 0.022 0.000 2.338 22 E HA -0.090 4.260 4.350 -0.000 0.000 0.197 22 E C 0.627 177.256 176.600 0.047 0.000 1.007 22 E CA -0.014 56.403 56.400 0.029 0.000 0.849 22 E CB -0.579 29.135 29.700 0.023 0.000 0.774 22 E HN 0.165 nan 8.360 nan 0.000 0.506 23 L N 3.026 124.279 121.223 0.051 0.000 2.499 23 L HA -0.001 4.339 4.340 -0.000 0.000 0.273 23 L C 0.241 177.166 176.870 0.091 0.000 1.195 23 L CA 0.317 55.204 54.840 0.079 0.000 0.882 23 L CB 0.084 42.192 42.059 0.081 0.000 1.133 23 L HN 0.186 nan 8.230 nan 0.000 0.483 24 H N 3.329 122.411 119.070 0.021 0.000 3.125 24 H HA -0.026 4.530 4.556 -0.000 0.000 0.310 24 H C 0.684 176.014 175.328 0.003 0.000 0.980 24 H CA 0.913 56.971 56.048 0.016 0.000 1.422 24 H CB 0.507 30.288 29.762 0.032 0.000 1.432 24 H HN 0.578 nan 8.280 nan 0.000 0.577 25 K N 3.378 123.541 120.400 -0.396 0.000 2.356 25 K HA 0.126 4.446 4.320 -0.000 0.000 0.195 25 K C 1.355 177.644 176.600 -0.519 0.000 1.037 25 K CA 0.429 56.502 56.287 -0.357 0.000 1.014 25 K CB 0.620 33.005 32.500 -0.192 0.000 0.815 25 K HN 0.746 nan 8.250 nan 0.000 0.507 26 G N 1.365 109.520 108.800 -1.074 0.000 2.489 26 G HA2 0.074 4.034 3.960 -0.000 0.000 0.271 26 G HA3 0.074 4.034 3.960 -0.000 0.000 0.271 26 G C -0.522 174.204 174.900 -0.289 0.000 1.427 26 G CA -0.399 44.352 45.100 -0.583 0.000 1.057 26 G HN 0.014 nan 8.290 nan 0.000 0.532 27 K N 0.602 121.046 120.400 0.073 0.000 2.087 27 K HA 0.350 4.670 4.320 -0.000 0.000 0.255 27 K C -1.924 174.851 176.600 0.292 0.000 0.988 27 K CA -1.368 55.003 56.287 0.140 0.000 0.915 27 K CB 1.310 33.875 32.500 0.108 0.000 1.043 27 K HN 0.271 nan 8.250 nan 0.000 0.457 28 P HA 0.010 nan 4.420 nan 0.000 0.276 28 P C -0.654 176.839 177.300 0.322 0.000 1.252 28 P CA -0.326 62.953 63.100 0.298 0.000 0.802 28 P CB 0.397 32.237 31.700 0.234 0.000 1.035 29 F N 1.517 121.573 119.950 0.177 0.000 2.604 29 F HA 0.229 4.756 4.527 -0.000 0.000 0.337 29 F C 1.632 177.469 175.800 0.061 0.000 1.294 29 F CA -0.693 57.342 58.000 0.058 0.000 1.066 29 F CB -0.922 38.023 39.000 -0.092 0.000 1.391 29 F HN 0.457 nan 8.300 nan 0.000 0.652 30 A N 7.056 129.846 122.820 -0.050 0.000 1.915 30 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 30 A C -0.365 177.082 177.584 -0.228 0.000 1.198 30 A CA 1.758 53.733 52.037 -0.104 0.000 0.647 30 A CB -2.080 16.872 19.000 -0.079 0.000 0.825 30 A HN 0.617 nan 8.150 nan 0.000 0.456 31 P HA 0.012 nan 4.420 nan 0.000 0.250 31 P C 0.155 177.269 177.300 -0.310 0.000 1.239 31 P CA 0.865 63.686 63.100 -0.464 0.000 0.756 31 P CB -0.210 31.070 31.700 -0.701 0.000 1.013 32 L N -1.050 120.067 121.223 -0.177 0.000 3.483 32 L HA 0.327 4.667 4.340 -0.000 0.000 0.327 32 L C 0.202 177.149 176.870 0.128 0.000 1.318 32 L CA -0.084 54.764 54.840 0.014 0.000 0.979 32 L CB 0.420 42.510 42.059 0.051 0.000 1.404 32 L HN -0.117 nan 8.230 nan 0.000 0.615 33 L N 0.401 121.674 121.223 0.082 0.000 2.279 33 L HA 0.589 4.929 4.340 -0.000 0.000 0.262 33 L C -0.454 176.486 176.870 0.116 0.000 1.019 33 L CA -0.524 54.388 54.840 0.120 0.000 0.823 33 L CB 2.097 44.212 42.059 0.093 0.000 1.358 33 L HN 0.132 nan 8.230 nan 0.000 0.432 34 E N 0.430 120.718 120.200 0.147 0.000 2.593 34 E HA 0.230 4.580 4.350 -0.000 0.000 0.363 34 E C -0.714 175.948 176.600 0.103 0.000 1.059 34 E CA -0.682 55.785 56.400 0.111 0.000 0.751 34 E CB 0.654 30.418 29.700 0.107 0.000 1.428 34 E HN 0.544 nan 8.360 nan 0.000 0.396 35 K N 0.596 121.048 120.400 0.087 0.000 2.035 35 K HA -0.342 3.978 4.320 -0.000 0.000 0.469 35 K C -0.268 176.388 176.600 0.094 0.000 1.683 35 K CA 1.973 58.304 56.287 0.075 0.000 0.931 35 K CB -0.331 32.197 32.500 0.046 0.000 1.373 35 K HN 0.577 nan 8.250 nan 0.000 0.781 36 N N -2.158 116.583 118.700 0.068 0.000 2.511 36 N HA -0.032 4.708 4.740 -0.000 0.000 0.312 36 N C -1.693 173.844 175.510 0.044 0.000 0.637 36 N CA 0.956 54.045 53.050 0.066 0.000 0.827 36 N CB 0.254 38.810 38.487 0.115 0.000 2.277 36 N HN 0.657 nan 8.380 nan 0.000 1.416 37 S N 1.804 117.534 115.700 0.051 0.000 3.066 37 S HA -0.110 4.360 4.470 -0.000 0.000 0.845 37 S C -0.572 174.052 174.600 0.040 0.000 0.957 37 S CA 0.124 58.348 58.200 0.040 0.000 1.344 37 S CB -0.446 62.770 63.200 0.026 0.000 0.987 37 S HN 0.323 nan 8.310 nan 0.000 0.359 38 K N 2.147 122.574 120.400 0.045 0.000 2.414 38 K HA 0.204 4.524 4.320 -0.000 0.000 0.272 38 K C 1.663 178.284 176.600 0.034 0.000 0.993 38 K CA 0.471 56.786 56.287 0.047 0.000 0.964 38 K CB 0.530 33.060 32.500 0.051 0.000 0.925 38 K HN 0.831 nan 8.250 nan 0.000 0.487 39 S N 0.294 116.013 115.700 0.032 0.000 2.499 39 S HA 0.095 4.565 4.470 -0.000 0.000 0.225 39 S C 1.295 175.909 174.600 0.024 0.000 1.050 39 S CA 0.577 58.790 58.200 0.023 0.000 0.928 39 S CB 0.068 63.278 63.200 0.017 0.000 0.803 39 S HN 0.851 nan 8.310 nan 0.000 0.506 40 G N 0.972 109.791 108.800 0.031 0.000 2.159 40 G HA2 0.092 4.052 3.960 -0.000 0.000 0.256 40 G HA3 0.092 4.052 3.960 -0.000 0.000 0.256 40 G C 1.218 176.133 174.900 0.025 0.000 0.977 40 G CA 0.435 45.553 45.100 0.031 0.000 0.652 40 G HN 1.873 nan 8.290 nan 0.000 0.531 41 G N -1.463 107.349 108.800 0.020 0.000 2.143 41 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.248 41 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.248 41 G C 0.424 175.327 174.900 0.006 0.000 0.991 41 G CA 1.229 46.335 45.100 0.011 0.000 0.689 41 G HN 0.996 nan 8.290 nan 0.000 0.522 42 R N 0.078 120.583 120.500 0.008 0.000 2.543 42 R HA 0.623 4.963 4.340 -0.000 0.000 0.268 42 R C 0.765 177.065 176.300 0.001 0.000 1.067 42 R CA -0.207 55.897 56.100 0.006 0.000 1.142 42 R CB 0.418 30.724 30.300 0.009 0.000 1.110 42 R HN 0.451 nan 8.270 nan 0.000 0.549 43 N N -0.528 118.172 118.700 -0.000 0.000 2.604 43 N HA 0.122 4.862 4.740 -0.000 0.000 0.297 43 N C 0.212 175.720 175.510 -0.004 0.000 1.266 43 N CA -0.820 52.227 53.050 -0.005 0.000 0.961 43 N CB 0.754 39.236 38.487 -0.008 0.000 1.166 43 N HN 0.382 nan 8.380 nan 0.000 0.601 44 N N 0.934 119.631 118.700 -0.006 0.000 2.104 44 N HA -0.145 4.595 4.740 -0.000 0.000 0.190 44 N C 0.565 176.073 175.510 -0.002 0.000 1.024 44 N CA 1.187 54.234 53.050 -0.005 0.000 0.853 44 N CB -0.686 37.796 38.487 -0.007 0.000 1.008 44 N HN 0.530 nan 8.380 nan 0.000 0.424 45 N N 0.676 119.374 118.700 -0.002 0.000 2.609 45 N HA -0.029 4.711 4.740 -0.000 0.000 0.190 45 N C 0.985 176.497 175.510 0.003 0.000 1.157 45 N CA 0.941 53.991 53.050 0.000 0.000 0.918 45 N CB -0.018 38.469 38.487 0.001 0.000 0.978 45 N HN 0.375 nan 8.380 nan 0.000 0.448 46 G N 1.007 109.809 108.800 0.003 0.000 2.147 46 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.244 46 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.244 46 G C -0.044 174.862 174.900 0.009 0.000 1.005 46 G CA -0.165 44.939 45.100 0.006 0.000 0.713 46 G HN 0.345 nan 8.290 nan 0.000 0.515 47 R N -0.731 119.775 120.500 0.009 0.000 2.540 47 R HA 0.560 4.900 4.340 -0.000 0.000 0.287 47 R C 0.671 176.980 176.300 0.014 0.000 0.980 47 R CA -1.030 55.078 56.100 0.014 0.000 0.966 47 R CB 1.172 31.482 30.300 0.017 0.000 1.106 47 R HN 0.224 nan 8.270 nan 0.000 0.480 48 I N 2.735 123.317 120.570 0.020 0.000 2.460 48 I HA -0.080 4.089 4.170 -0.000 0.000 0.297 48 I C 1.073 177.204 176.117 0.024 0.000 1.139 48 I CA 0.405 61.716 61.300 0.018 0.000 1.340 48 I CB 0.707 38.718 38.000 0.018 0.000 1.444 48 I HN 0.717 nan 8.210 nan 0.000 0.557 49 T N 3.136 117.695 114.554 0.008 0.000 2.894 49 T HA -0.035 4.315 4.350 -0.000 0.000 0.258 49 T C 0.897 175.592 174.700 -0.009 0.000 1.043 49 T CA 1.109 63.206 62.100 -0.004 0.000 1.141 49 T CB 0.113 68.967 68.868 -0.023 0.000 0.873 49 T HN 0.484 nan 8.240 nan 0.000 0.449 50 T N 3.087 117.631 114.554 -0.017 0.000 2.788 50 T HA 0.451 4.801 4.350 -0.000 0.000 0.296 50 T C 0.037 174.688 174.700 -0.083 0.000 1.009 50 T CA -0.590 61.488 62.100 -0.035 0.000 0.949 50 T CB 1.358 70.213 68.868 -0.022 0.000 0.946 50 T HN 0.147 nan 8.240 nan 0.000 0.453 51 R N 1.585 121.970 120.500 -0.191 0.000 2.863 51 R HA 0.209 4.549 4.340 -0.000 0.000 0.273 51 R C -0.071 175.932 176.300 -0.495 0.000 1.057 51 R CA -0.332 55.506 56.100 -0.436 0.000 1.191 51 R CB -0.088 29.730 30.300 -0.804 0.000 1.104 51 R HN 0.846 nan 8.270 nan 0.000 0.519 52 H N -0.734 118.369 119.070 0.055 0.000 2.581 52 H HA -0.176 4.380 4.556 -0.000 0.000 0.308 52 H C -0.641 174.715 175.328 0.046 0.000 0.924 52 H CA 0.469 56.544 56.048 0.045 0.000 1.005 52 H CB -1.291 28.497 29.762 0.043 0.000 1.612 52 H HN 0.500 nan 8.280 nan 0.000 0.332 53 I N 1.150 121.785 120.570 0.108 0.000 2.740 53 I HA 0.503 4.673 4.170 -0.000 0.000 0.275 53 I C -0.404 175.753 176.117 0.067 0.000 1.453 53 I CA 0.519 61.869 61.300 0.082 0.000 1.151 53 I CB 0.750 38.785 38.000 0.058 0.000 1.477 53 I HN 0.819 nan 8.210 nan 0.000 0.428 54 G N 3.725 112.570 108.800 0.074 0.000 2.325 54 G HA2 0.592 4.552 3.960 -0.000 0.000 0.297 54 G HA3 0.592 4.552 3.960 -0.000 0.000 0.297 54 G C -0.098 174.847 174.900 0.074 0.000 1.448 54 G CA 0.055 45.194 45.100 0.065 0.000 0.838 54 G HN 1.640 nan 8.290 nan 0.000 0.579 55 G N -0.441 108.400 108.800 0.069 0.000 2.588 55 G HA2 0.445 4.405 3.960 -0.000 0.000 0.273 55 G HA3 0.445 4.405 3.960 -0.000 0.000 0.273 55 G C 1.852 176.813 174.900 0.103 0.000 1.211 55 G CA 1.792 46.939 45.100 0.078 0.000 0.958 55 G HN 3.108 nan 8.290 nan 0.000 0.543 56 G N -0.420 108.468 108.800 0.148 0.000 2.740 56 G HA2 0.046 4.006 3.960 -0.000 0.000 0.250 56 G HA3 0.046 4.006 3.960 -0.000 0.000 0.250 56 G C 0.193 175.204 174.900 0.186 0.000 1.358 56 G CA 1.138 46.361 45.100 0.205 0.000 0.897 56 G HN 1.827 nan 8.290 nan 0.000 0.567 57 H N 0.241 119.384 119.070 0.122 0.000 2.437 57 H HA 0.344 4.900 4.556 -0.000 0.000 0.338 57 H C 1.706 177.074 175.328 0.067 0.000 1.495 57 H CA 0.385 56.477 56.048 0.074 0.000 1.453 57 H CB 1.324 31.108 29.762 0.035 0.000 1.707 57 H HN 0.542 nan 8.280 nan 0.000 0.655 58 K N 0.031 120.573 120.400 0.237 0.000 1.964 58 K HA -0.093 4.227 4.320 -0.000 0.000 0.218 58 K C -0.375 176.342 176.600 0.195 0.000 1.043 58 K CA 1.385 57.782 56.287 0.184 0.000 0.966 58 K CB -0.130 32.482 32.500 0.187 0.000 0.739 58 K HN 0.708 nan 8.250 nan 0.000 0.443 59 Q N -1.502 118.428 119.800 0.216 0.000 2.913 59 Q HA -0.120 4.220 4.340 -0.000 0.000 0.133 59 Q C -1.806 174.272 176.000 0.129 0.000 1.532 59 Q CA 0.371 56.261 55.803 0.146 0.000 0.409 59 Q CB -1.008 27.813 28.738 0.138 0.000 0.617 59 Q HN 0.511 nan 8.270 nan 0.000 0.320 60 A N 3.874 126.763 122.820 0.114 0.000 2.291 60 A HA 0.555 4.875 4.320 -0.000 0.000 0.311 60 A C -1.070 176.594 177.584 0.134 0.000 1.224 60 A CA -0.438 51.673 52.037 0.124 0.000 0.821 60 A CB 0.585 19.647 19.000 0.104 0.000 1.172 60 A HN 0.554 nan 8.150 nan 0.000 0.494 61 Y N 2.689 123.020 120.300 0.052 0.000 2.712 61 Y HA 0.156 4.706 4.550 -0.000 0.000 0.333 61 Y C 1.079 177.018 175.900 0.065 0.000 1.225 61 Y CA 0.921 59.051 58.100 0.051 0.000 1.499 61 Y CB 0.454 38.946 38.460 0.053 0.000 1.288 61 Y HN 0.887 nan 8.280 nan 0.000 0.575 62 R N 2.939 123.124 120.500 -0.524 0.000 1.357 62 R HA 0.327 4.667 4.340 -0.000 0.000 0.099 62 R C 0.268 176.476 176.300 -0.154 0.000 1.519 62 R CA 0.642 56.598 56.100 -0.240 0.000 1.981 62 R CB -0.112 29.989 30.300 -0.331 0.000 1.068 62 R HN 0.741 nan 8.270 nan 0.000 0.638 63 I N -3.016 117.484 120.570 -0.118 0.000 4.272 63 I HA 0.005 4.174 4.170 -0.000 0.000 0.283 63 I C 1.002 177.118 176.117 -0.001 0.000 1.104 63 I CA 0.675 62.044 61.300 0.115 0.000 1.336 63 I CB -0.317 37.806 38.000 0.205 0.000 1.833 63 I HN 0.228 nan 8.210 nan 0.000 0.429 64 V N 1.304 121.191 119.914 -0.045 0.000 0.558 64 V HA -0.396 3.724 4.120 -0.000 0.000 0.092 64 V C 0.456 176.334 176.094 -0.361 0.000 2.022 64 V CA 2.316 64.429 62.300 -0.311 0.000 3.478 64 V CB -1.714 29.660 31.823 -0.749 0.000 0.770 64 V HN 0.873 nan 8.190 nan 0.000 0.801 65 D N -0.627 119.544 120.400 -0.382 0.000 4.520 65 D HA -0.158 4.481 4.640 -0.000 0.000 0.245 65 D C -0.414 175.704 176.300 -0.303 0.000 1.068 65 D CA 1.022 54.913 54.000 -0.182 0.000 1.211 65 D CB -1.430 39.341 40.800 -0.048 0.000 0.818 65 D HN 0.597 nan 8.370 nan 0.000 0.392 66 F N 2.207 122.177 119.950 0.034 0.000 2.693 66 F HA 0.272 4.799 4.527 -0.000 0.000 0.303 66 F C 2.252 178.050 175.800 -0.003 0.000 1.097 66 F CA -0.471 57.529 58.000 0.000 0.000 1.330 66 F CB 0.063 39.056 39.000 -0.010 0.000 1.067 66 F HN 0.148 nan 8.300 nan 0.000 0.565 67 K N 0.599 121.088 120.400 0.148 0.000 1.980 67 K HA 0.028 4.348 4.320 -0.000 0.000 0.208 67 K C 0.653 177.287 176.600 0.056 0.000 1.043 67 K CA 0.620 56.960 56.287 0.088 0.000 0.938 67 K CB -0.193 32.344 32.500 0.063 0.000 0.724 67 K HN 0.014 nan 8.250 nan 0.000 0.438 68 R N 1.447 121.973 120.500 0.044 0.000 3.144 68 R HA -0.123 4.217 4.340 -0.000 0.000 0.255 68 R C 0.062 176.387 176.300 0.041 0.000 0.949 68 R CA 0.214 56.346 56.100 0.052 0.000 0.649 68 R CB -2.256 28.075 30.300 0.052 0.000 1.229 68 R HN 0.391 nan 8.270 nan 0.000 0.440 69 N N 1.241 119.948 118.700 0.011 0.000 2.077 69 N HA 0.010 4.750 4.740 -0.000 0.000 0.236 69 N C 0.404 175.899 175.510 -0.024 0.000 1.060 69 N CA -0.184 52.861 53.050 -0.008 0.000 1.130 69 N CB -0.171 38.299 38.487 -0.028 0.000 1.478 69 N HN 0.101 nan 8.380 nan 0.000 0.586 70 K N 1.881 122.218 120.400 -0.105 0.000 3.491 70 K HA -0.173 4.147 4.320 -0.000 0.000 0.271 70 K C -1.411 175.168 176.600 -0.034 0.000 0.852 70 K CA 0.311 56.484 56.287 -0.190 0.000 0.651 70 K CB -1.488 30.657 32.500 -0.592 0.000 1.568 70 K HN 0.330 nan 8.250 nan 0.000 0.452 71 D N -0.347 120.049 120.400 -0.007 0.000 2.400 71 D HA 0.339 4.979 4.640 -0.000 0.000 0.238 71 D C 1.558 177.879 176.300 0.035 0.000 1.157 71 D CA 1.432 55.449 54.000 0.028 0.000 0.889 71 D CB 0.383 41.190 40.800 0.012 0.000 1.199 71 D HN 0.364 nan 8.370 nan 0.000 0.436 72 G N 0.871 109.700 108.800 0.047 0.000 2.196 72 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.268 72 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.268 72 G C 0.218 175.156 174.900 0.063 0.000 0.975 72 G CA 0.135 45.261 45.100 0.042 0.000 0.648 72 G HN 0.435 nan 8.290 nan 0.000 0.538 73 I N 2.302 122.937 120.570 0.108 0.000 2.321 73 I HA 0.359 4.528 4.170 -0.000 0.000 0.291 73 I C -1.769 174.506 176.117 0.262 0.000 0.998 73 I CA -3.007 58.398 61.300 0.174 0.000 1.227 73 I CB 0.928 39.029 38.000 0.168 0.000 1.368 73 I HN -0.064 nan 8.210 nan 0.000 0.466 74 P HA 0.509 nan 4.420 nan 0.000 0.276 74 P C -0.935 176.285 177.300 -0.134 0.000 1.252 74 P CA -0.298 62.802 63.100 -0.001 0.000 0.802 74 P CB 2.098 33.791 31.700 -0.011 0.000 1.035 75 A N 0.385 123.017 122.820 -0.313 0.000 2.606 75 A HA 0.610 4.929 4.320 -0.000 0.000 0.293 75 A C -1.058 176.362 177.584 -0.274 0.000 1.082 75 A CA -0.612 51.156 52.037 -0.448 0.000 0.685 75 A CB 1.529 19.866 19.000 -1.105 0.000 1.284 75 A HN 0.334 nan 8.150 nan 0.000 0.408 76 V N 0.405 120.191 119.914 -0.213 0.000 2.380 76 V HA 0.593 4.712 4.120 -0.000 0.000 0.286 76 V C 0.283 176.293 176.094 -0.140 0.000 1.015 76 V CA -0.581 61.631 62.300 -0.146 0.000 0.834 76 V CB 0.366 32.127 31.823 -0.103 0.000 1.009 76 V HN 1.655 nan 8.190 nan 0.000 0.428 77 V N 1.708 121.546 119.914 -0.127 0.000 2.655 77 V HA -0.009 4.111 4.120 -0.000 0.000 0.273 77 V C 1.391 177.426 176.094 -0.098 0.000 0.957 77 V CA 0.623 62.861 62.300 -0.104 0.000 1.167 77 V CB -1.271 30.509 31.823 -0.073 0.000 0.923 77 V HN 0.977 nan 8.190 nan 0.000 0.462 78 E N 4.608 124.735 120.200 -0.122 0.000 2.005 78 E HA -0.134 4.216 4.350 -0.000 0.000 0.198 78 E C 1.036 177.570 176.600 -0.110 0.000 1.010 78 E CA 2.151 58.473 56.400 -0.130 0.000 0.825 78 E CB 0.146 29.732 29.700 -0.190 0.000 0.769 78 E HN 0.994 nan 8.360 nan 0.000 0.456 79 R N -0.643 119.789 120.500 -0.113 0.000 2.855 79 R HA 0.575 4.915 4.340 -0.000 0.000 0.266 79 R C -1.083 175.195 176.300 -0.036 0.000 1.034 79 R CA -0.762 55.285 56.100 -0.089 0.000 0.944 79 R CB 0.904 31.092 30.300 -0.186 0.000 1.219 79 R HN -0.074 nan 8.270 nan 0.000 0.474 80 L N 1.565 122.789 121.223 0.002 0.000 2.287 80 L HA 0.440 4.780 4.340 -0.000 0.000 0.287 80 L C -0.417 176.493 176.870 0.067 0.000 1.022 80 L CA -0.387 54.468 54.840 0.024 0.000 0.814 80 L CB 1.673 43.748 42.059 0.026 0.000 1.217 80 L HN 0.688 nan 8.230 nan 0.000 0.420 81 E N 1.896 122.122 120.200 0.044 0.000 2.235 81 E HA 0.280 4.630 4.350 -0.000 0.000 0.265 81 E C -1.550 175.078 176.600 0.046 0.000 0.940 81 E CA -0.802 55.645 56.400 0.078 0.000 0.819 81 E CB 2.640 32.367 29.700 0.044 0.000 1.206 81 E HN 0.352 nan 8.360 nan 0.000 0.409 82 Y N 1.225 121.499 120.300 -0.043 0.000 2.320 82 Y HA 0.289 4.839 4.550 -0.000 0.000 0.324 82 Y C -0.794 175.039 175.900 -0.111 0.000 1.190 82 Y CA -0.212 57.846 58.100 -0.069 0.000 1.215 82 Y CB 1.150 39.578 38.460 -0.053 0.000 1.221 82 Y HN 0.343 nan 8.280 nan 0.000 0.486 83 D N 6.240 126.185 120.400 -0.760 0.000 2.757 83 D HA 0.338 4.978 4.640 -0.000 0.000 0.249 83 D C -2.400 173.491 176.300 -0.683 0.000 1.168 83 D CA -2.341 51.323 54.000 -0.560 0.000 0.870 83 D CB 2.622 43.178 40.800 -0.408 0.000 1.411 83 D HN 0.317 nan 8.370 nan 0.000 0.525 84 P HA 0.069 nan 4.420 nan 0.000 0.221 84 P C 0.373 177.610 177.300 -0.104 0.000 1.155 84 P CA 0.573 63.576 63.100 -0.162 0.000 0.812 84 P CB 0.363 32.076 31.700 0.022 0.000 0.801 85 N N -0.165 118.475 118.700 -0.099 0.000 2.609 85 N HA -0.063 4.677 4.740 -0.000 0.000 0.190 85 N C 0.658 176.147 175.510 -0.034 0.000 1.157 85 N CA 0.432 53.468 53.050 -0.022 0.000 0.918 85 N CB -0.253 38.225 38.487 -0.015 0.000 0.978 85 N HN 0.291 nan 8.380 nan 0.000 0.448 86 R N -2.552 117.878 120.500 -0.115 0.000 2.728 86 R HA 0.281 4.621 4.340 -0.000 0.000 0.274 86 R C -0.221 175.959 176.300 -0.199 0.000 1.030 86 R CA -0.511 55.525 56.100 -0.107 0.000 0.876 86 R CB 0.343 30.603 30.300 -0.067 0.000 1.259 86 R HN -0.005 nan 8.270 nan 0.000 0.468 87 S N -0.196 115.382 115.700 -0.203 0.000 2.478 87 S HA 0.191 4.660 4.470 -0.000 0.000 0.222 87 S C 1.241 175.656 174.600 -0.310 0.000 1.008 87 S CA 0.169 58.142 58.200 -0.379 0.000 0.928 87 S CB -0.024 62.898 63.200 -0.463 0.000 0.781 87 S HN 0.769 nan 8.310 nan 0.000 0.518 88 A N 2.058 124.775 122.820 -0.172 0.000 2.307 88 A HA 0.385 4.705 4.320 -0.000 0.000 0.271 88 A C 0.232 177.726 177.584 -0.149 0.000 1.188 88 A CA -0.272 51.703 52.037 -0.103 0.000 0.810 88 A CB -0.187 18.802 19.000 -0.020 0.000 1.123 88 A HN 0.562 nan 8.150 nan 0.000 0.509 89 N N -0.009 118.632 118.700 -0.098 0.000 2.682 89 N HA 0.290 5.030 4.740 -0.000 0.000 0.252 89 N C -0.955 174.489 175.510 -0.110 0.000 1.081 89 N CA -0.628 52.355 53.050 -0.112 0.000 0.844 89 N CB 0.486 38.943 38.487 -0.050 0.000 1.167 89 N HN 0.444 nan 8.380 nan 0.000 0.523 90 I N 2.060 122.515 120.570 -0.191 0.000 2.815 90 I HA 0.033 4.203 4.170 -0.000 0.000 0.291 90 I C 0.784 176.806 176.117 -0.157 0.000 1.209 90 I CA 0.399 61.555 61.300 -0.239 0.000 1.431 90 I CB 0.121 37.824 38.000 -0.496 0.000 1.351 90 I HN 0.405 nan 8.210 nan 0.000 0.585 91 A N 6.717 129.505 122.820 -0.053 0.000 2.398 91 A HA 0.604 4.924 4.320 -0.000 0.000 0.301 91 A C -0.802 176.880 177.584 0.164 0.000 1.041 91 A CA -0.595 51.464 52.037 0.036 0.000 0.711 91 A CB 1.361 20.364 19.000 0.006 0.000 1.240 91 A HN 0.527 nan 8.150 nan 0.000 0.420 92 L N 2.505 123.833 121.223 0.174 0.000 2.464 92 L HA 0.521 4.861 4.340 -0.000 0.000 0.264 92 L C 0.899 177.724 176.870 -0.074 0.000 1.199 92 L CA 0.851 55.716 54.840 0.042 0.000 0.818 92 L CB 1.666 43.645 42.059 -0.134 0.000 1.102 92 L HN 0.766 nan 8.230 nan 0.000 0.473 93 V N 3.509 123.342 119.914 -0.136 0.000 3.177 93 V HA 0.328 4.448 4.120 -0.000 0.000 0.220 93 V C -0.361 175.624 176.094 -0.181 0.000 1.395 93 V CA 0.352 62.556 62.300 -0.160 0.000 1.317 93 V CB 0.271 31.982 31.823 -0.186 0.000 1.148 93 V HN 0.939 nan 8.190 nan 0.000 0.499 94 L N 1.069 122.217 121.223 -0.124 0.000 2.728 94 L HA -0.174 4.166 4.340 -0.000 0.000 0.527 94 L C -1.500 175.357 176.870 -0.021 0.000 1.002 94 L CA 0.537 55.353 54.840 -0.040 0.000 1.273 94 L CB -1.141 40.850 42.059 -0.114 0.000 1.435 94 L HN 0.411 nan 8.230 nan 0.000 0.711 95 Y N 5.153 125.417 120.300 -0.060 0.000 2.298 95 Y HA 0.405 4.955 4.550 -0.000 0.000 0.329 95 Y C 1.601 177.479 175.900 -0.037 0.000 1.293 95 Y CA -0.465 57.610 58.100 -0.042 0.000 1.388 95 Y CB 0.474 38.915 38.460 -0.031 0.000 1.309 95 Y HN 0.521 nan 8.280 nan 0.000 0.544 96 K N 0.298 120.770 120.400 0.120 0.000 2.360 96 K HA -0.173 4.147 4.320 -0.000 0.000 0.201 96 K C 1.157 177.796 176.600 0.064 0.000 1.046 96 K CA 1.157 57.479 56.287 0.059 0.000 0.945 96 K CB -0.286 32.237 32.500 0.039 0.000 0.750 96 K HN 0.697 nan 8.250 nan 0.000 0.464 97 D N -0.014 120.444 120.400 0.097 0.000 2.310 97 D HA -0.109 4.531 4.640 -0.000 0.000 0.212 97 D C 1.197 177.517 176.300 0.034 0.000 0.965 97 D CA 1.424 55.453 54.000 0.049 0.000 0.879 97 D CB 0.159 40.971 40.800 0.019 0.000 0.921 97 D HN 0.370 nan 8.370 nan 0.000 0.510 98 G N 0.215 109.046 108.800 0.051 0.000 2.218 98 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.216 98 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.216 98 G C 0.213 175.138 174.900 0.041 0.000 0.994 98 G CA 0.211 45.331 45.100 0.034 0.000 0.637 98 G HN 0.508 nan 8.290 nan 0.000 0.505 99 E N 1.027 121.255 120.200 0.047 0.000 2.301 99 E HA 0.562 4.912 4.350 -0.000 0.000 0.275 99 E C 0.171 176.823 176.600 0.085 0.000 1.030 99 E CA -0.761 55.666 56.400 0.045 0.000 0.852 99 E CB 0.517 30.206 29.700 -0.017 0.000 1.060 99 E HN 0.341 nan 8.360 nan 0.000 0.401 100 R N 3.546 124.089 120.500 0.071 0.000 2.532 100 R HA 0.529 4.868 4.340 -0.000 0.000 0.295 100 R C -0.149 176.159 176.300 0.014 0.000 0.968 100 R CA -0.636 55.460 56.100 -0.007 0.000 0.916 100 R CB 1.714 31.879 30.300 -0.226 0.000 1.124 100 R HN 0.554 nan 8.270 nan 0.000 0.463 101 R N 1.120 121.605 120.500 -0.024 0.000 2.799 101 R HA 0.386 4.726 4.340 -0.000 0.000 0.270 101 R C -1.166 175.086 176.300 -0.080 0.000 1.010 101 R CA -0.895 55.189 56.100 -0.026 0.000 0.916 101 R CB 1.342 31.708 30.300 0.110 0.000 1.228 101 R HN 0.362 nan 8.270 nan 0.000 0.469 102 Y N 0.317 120.614 120.300 -0.004 0.000 2.545 102 Y HA 0.662 5.212 4.550 -0.000 0.000 0.324 102 Y C 0.222 176.056 175.900 -0.111 0.000 1.220 102 Y CA -0.842 57.218 58.100 -0.067 0.000 1.290 102 Y CB 1.137 39.542 38.460 -0.092 0.000 1.355 102 Y HN 0.329 nan 8.280 nan 0.000 0.516 103 I N 0.520 121.135 120.570 0.075 0.000 2.800 103 I HA 0.029 4.199 4.170 -0.000 0.000 0.294 103 I C -0.136 175.940 176.117 -0.069 0.000 1.538 103 I CA -0.596 60.675 61.300 -0.048 0.000 1.010 103 I CB 2.012 40.011 38.000 -0.002 0.000 1.381 103 I HN 0.319 nan 8.210 nan 0.000 0.462 104 L N 3.709 124.886 121.223 -0.077 0.000 2.189 104 L HA -0.084 4.255 4.340 -0.000 0.000 0.214 104 L C 1.218 178.114 176.870 0.043 0.000 1.097 104 L CA 1.976 56.814 54.840 -0.003 0.000 0.764 104 L CB -1.698 40.422 42.059 0.101 0.000 0.900 104 L HN 0.962 nan 8.230 nan 0.000 0.436 105 A N -0.550 122.314 122.820 0.072 0.000 1.641 105 A HA -0.095 4.225 4.320 -0.000 0.000 0.211 105 A C -1.962 175.650 177.584 0.046 0.000 1.300 105 A CA -0.036 52.031 52.037 0.049 0.000 0.653 105 A CB -1.651 17.352 19.000 0.005 0.000 1.164 105 A HN 0.274 nan 8.150 nan 0.000 0.206 106 P HA 0.275 nan 4.420 nan 0.000 0.297 106 P C 1.099 178.348 177.300 -0.084 0.000 1.303 106 P CA -0.314 62.707 63.100 -0.131 0.000 0.753 106 P CB 0.659 32.192 31.700 -0.279 0.000 1.281 107 K N 0.688 121.024 120.400 -0.107 0.000 2.006 107 K HA -0.160 4.160 4.320 -0.000 0.000 0.233 107 K C 1.264 177.839 176.600 -0.042 0.000 0.974 107 K CA 2.267 58.517 56.287 -0.062 0.000 1.058 107 K CB -1.670 30.787 32.500 -0.071 0.000 0.697 107 K HN 0.675 nan 8.250 nan 0.000 0.518 108 G N 1.099 109.873 108.800 -0.043 0.000 2.563 108 G HA2 0.303 4.263 3.960 -0.000 0.000 0.295 108 G HA3 0.303 4.263 3.960 -0.000 0.000 0.295 108 G C 0.090 174.973 174.900 -0.028 0.000 0.874 108 G CA 0.076 45.157 45.100 -0.031 0.000 1.642 108 G HN 0.498 nan 8.290 nan 0.000 0.483 109 L N 0.509 121.719 121.223 -0.022 0.000 3.096 109 L HA 0.570 4.910 4.340 -0.000 0.000 0.272 109 L C 0.372 177.231 176.870 -0.019 0.000 1.311 109 L CA -1.070 53.758 54.840 -0.020 0.000 0.943 109 L CB 0.146 42.197 42.059 -0.014 0.000 1.348 109 L HN 0.122 nan 8.230 nan 0.000 0.562 110 K N 2.257 122.645 120.400 -0.020 0.000 2.530 110 K HA 0.133 4.453 4.320 -0.000 0.000 0.280 110 K C 0.899 177.485 176.600 -0.024 0.000 1.004 110 K CA 0.810 57.085 56.287 -0.019 0.000 1.071 110 K CB 0.814 33.302 32.500 -0.020 0.000 0.876 110 K HN 0.570 nan 8.250 nan 0.000 0.487 111 A N 4.365 127.173 122.820 -0.020 0.000 2.993 111 A HA 0.315 4.635 4.320 -0.000 0.000 0.281 111 A C 1.036 178.599 177.584 -0.034 0.000 1.847 111 A CA 0.692 52.712 52.037 -0.027 0.000 1.470 111 A CB -1.110 17.879 19.000 -0.018 0.000 1.028 111 A HN 0.964 nan 8.150 nan 0.000 0.604 112 G N 0.803 109.577 108.800 -0.043 0.000 3.859 112 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.220 112 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.220 112 G C -0.190 174.680 174.900 -0.050 0.000 0.892 112 G CA -0.115 44.958 45.100 -0.046 0.000 0.858 112 G HN 0.526 nan 8.290 nan 0.000 0.625 113 D N 1.268 121.640 120.400 -0.048 0.000 2.354 113 D HA 0.372 5.012 4.640 -0.000 0.000 0.238 113 D C 0.611 176.871 176.300 -0.067 0.000 1.250 113 D CA 0.564 54.535 54.000 -0.049 0.000 0.911 113 D CB 0.499 41.274 40.800 -0.042 0.000 1.163 113 D HN 0.294 nan 8.370 nan 0.000 0.456 114 Q N -0.115 119.646 119.800 -0.065 0.000 2.306 114 Q HA 0.681 5.021 4.340 -0.000 0.000 0.265 114 Q C -0.297 175.652 176.000 -0.085 0.000 1.022 114 Q CA -0.769 54.983 55.803 -0.084 0.000 0.853 114 Q CB 2.475 31.172 28.738 -0.067 0.000 1.327 114 Q HN 0.479 nan 8.270 nan 0.000 0.449 115 I N -1.870 118.626 120.570 -0.123 0.000 2.894 115 I HA 0.651 4.821 4.170 -0.000 0.000 0.302 115 I C -1.301 174.749 176.117 -0.112 0.000 1.188 115 I CA -0.917 60.321 61.300 -0.104 0.000 1.014 115 I CB 2.595 40.529 38.000 -0.109 0.000 1.242 115 I HN 0.583 nan 8.210 nan 0.000 0.430 116 Q N 2.308 122.084 119.800 -0.040 0.000 2.511 116 Q HA 0.702 5.042 4.340 -0.000 0.000 0.289 116 Q C -1.763 174.267 176.000 0.049 0.000 1.021 116 Q CA -0.709 55.103 55.803 0.015 0.000 0.785 116 Q CB 2.599 31.348 28.738 0.018 0.000 1.472 116 Q HN 0.915 nan 8.270 nan 0.000 0.411 117 S N 0.407 116.160 115.700 0.088 0.000 2.620 117 S HA 0.816 5.286 4.470 -0.000 0.000 0.244 117 S C -0.505 174.129 174.600 0.057 0.000 1.192 117 S CA -0.217 58.027 58.200 0.072 0.000 1.148 117 S CB 1.067 64.323 63.200 0.093 0.000 1.106 117 S HN 0.818 nan 8.310 nan 0.000 0.474 118 G N 0.503 109.326 108.800 0.038 0.000 2.788 118 G HA2 0.531 4.491 3.960 -0.000 0.000 0.293 118 G HA3 0.531 4.491 3.960 -0.000 0.000 0.293 118 G C 0.183 175.094 174.900 0.018 0.000 1.392 118 G CA -0.591 44.526 45.100 0.027 0.000 0.810 118 G HN 0.519 nan 8.290 nan 0.000 0.508 119 V N 0.527 120.448 119.914 0.012 0.000 2.913 119 V HA -0.011 4.109 4.120 -0.000 0.000 0.260 119 V C 1.772 177.871 176.094 0.008 0.000 1.098 119 V CA 2.574 64.879 62.300 0.008 0.000 1.121 119 V CB -0.748 31.077 31.823 0.004 0.000 0.714 119 V HN 0.810 nan 8.190 nan 0.000 0.487 120 D N -1.407 119.000 120.400 0.011 0.000 2.753 120 D HA 0.348 4.988 4.640 -0.000 0.000 0.291 120 D C 1.584 177.891 176.300 0.012 0.000 1.075 120 D CA 0.685 54.691 54.000 0.010 0.000 0.946 120 D CB -0.208 40.597 40.800 0.008 0.000 1.376 120 D HN 0.257 nan 8.370 nan 0.000 0.482 121 A N 1.509 124.338 122.820 0.015 0.000 5.153 121 A HA 0.087 4.407 4.320 -0.000 0.000 0.367 121 A C 1.014 178.604 177.584 0.011 0.000 1.537 121 A CA 3.023 55.070 52.037 0.017 0.000 0.694 121 A CB -1.588 17.425 19.000 0.022 0.000 1.545 121 A HN 1.677 nan 8.150 nan 0.000 0.422 122 A N -2.690 120.136 122.820 0.010 0.000 2.472 122 A HA 0.504 4.824 4.320 -0.000 0.000 0.312 122 A C -0.296 177.293 177.584 0.007 0.000 1.023 122 A CA 0.302 52.343 52.037 0.006 0.000 0.938 122 A CB -0.261 18.740 19.000 0.002 0.000 1.176 122 A HN 2.208 nan 8.150 nan 0.000 0.366 123 I N 2.521 123.095 120.570 0.007 0.000 2.992 123 I HA 0.150 4.319 4.170 -0.000 0.000 0.309 123 I C 0.162 176.281 176.117 0.004 0.000 1.170 123 I CA 1.058 62.363 61.300 0.008 0.000 1.862 123 I CB -0.551 37.453 38.000 0.006 0.000 1.579 123 I HN 0.513 nan 8.210 nan 0.000 0.885 124 K N 8.681 129.085 120.400 0.007 0.000 2.498 124 K HA 0.567 4.887 4.320 -0.000 0.000 0.254 124 K C -2.827 173.778 176.600 0.007 0.000 0.933 124 K CA -1.939 54.348 56.287 0.001 0.000 0.806 124 K CB 2.227 34.724 32.500 -0.005 0.000 1.301 124 K HN 0.075 nan 8.250 nan 0.000 0.432 125 P HA 0.025 nan 4.420 nan 0.000 0.263 125 P C 0.376 177.685 177.300 0.014 0.000 1.195 125 P CA 1.163 64.263 63.100 0.001 0.000 0.762 125 P CB 0.652 32.336 31.700 -0.027 0.000 0.799 126 G N 2.635 111.469 108.800 0.055 0.000 2.195 126 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.224 126 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.224 126 G C 0.073 175.001 174.900 0.047 0.000 0.990 126 G CA -0.440 44.696 45.100 0.061 0.000 0.639 126 G HN 0.556 nan 8.290 nan 0.000 0.514 127 N N 1.716 120.443 118.700 0.045 0.000 2.439 127 N HA 0.542 5.282 4.740 -0.000 0.000 0.249 127 N C 0.176 175.716 175.510 0.050 0.000 1.003 127 N CA 0.156 53.227 53.050 0.035 0.000 0.942 127 N CB 1.114 39.614 38.487 0.022 0.000 1.115 127 N HN 0.187 nan 8.380 nan 0.000 0.505 128 T N 2.444 117.028 114.554 0.049 0.000 2.918 128 T HA 0.478 4.828 4.350 -0.000 0.000 0.302 128 T C 0.074 174.797 174.700 0.038 0.000 1.045 128 T CA 0.079 62.206 62.100 0.045 0.000 1.114 128 T CB 0.325 69.220 68.868 0.045 0.000 0.965 128 T HN 0.258 nan 8.240 nan 0.000 0.540 129 L N 3.096 124.338 121.223 0.031 0.000 2.672 129 L HA 0.362 4.702 4.340 -0.000 0.000 0.256 129 L C -2.515 174.364 176.870 0.016 0.000 0.946 129 L CA -1.903 52.951 54.840 0.023 0.000 0.889 129 L CB 2.909 44.982 42.059 0.024 0.000 1.441 129 L HN 0.405 nan 8.230 nan 0.000 0.418 130 P HA 0.172 nan 4.420 nan 0.000 0.276 130 P C 0.477 177.776 177.300 -0.001 0.000 1.243 130 P CA -0.314 62.784 63.100 -0.003 0.000 0.768 130 P CB 1.030 32.724 31.700 -0.010 0.000 0.856 131 M N 2.254 121.852 119.600 -0.003 0.000 2.419 131 M HA -0.223 4.257 4.480 -0.000 0.000 0.260 131 M C 2.083 178.384 176.300 0.000 0.000 1.073 131 M CA 1.808 57.110 55.300 0.003 0.000 1.056 131 M CB -0.531 32.070 32.600 0.003 0.000 1.394 131 M HN 0.317 nan 8.290 nan 0.000 0.444 132 R N 0.695 121.189 120.500 -0.010 0.000 2.189 132 R HA -0.050 4.290 4.340 -0.000 0.000 0.218 132 R C 0.794 177.093 176.300 -0.001 0.000 1.074 132 R CA 1.156 57.251 56.100 -0.009 0.000 0.991 132 R CB 0.021 30.309 30.300 -0.019 0.000 0.883 132 R HN 0.334 nan 8.270 nan 0.000 0.457 133 N N 0.201 118.902 118.700 0.002 0.000 2.234 133 N HA 0.131 4.871 4.740 -0.000 0.000 0.227 133 N C -0.647 174.869 175.510 0.009 0.000 1.151 133 N CA -0.034 53.019 53.050 0.005 0.000 0.865 133 N CB 0.826 39.316 38.487 0.005 0.000 1.066 133 N HN 0.259 nan 8.380 nan 0.000 0.515 134 I N -2.225 118.351 120.570 0.011 0.000 2.530 134 I HA 0.600 4.770 4.170 -0.000 0.000 0.297 134 I C -2.786 173.340 176.117 0.015 0.000 1.011 134 I CA -2.506 58.803 61.300 0.015 0.000 1.107 134 I CB 1.510 39.523 38.000 0.021 0.000 1.285 134 I HN -0.279 nan 8.210 nan 0.000 0.436 135 P HA 0.125 nan 4.420 nan 0.000 0.265 135 P C -0.574 176.736 177.300 0.017 0.000 1.193 135 P CA -0.186 62.922 63.100 0.013 0.000 0.765 135 P CB 0.536 32.242 31.700 0.010 0.000 0.823 136 V N 3.054 122.979 119.914 0.018 0.000 2.655 136 V HA 0.324 4.444 4.120 -0.000 0.000 0.300 136 V C 1.560 177.666 176.094 0.020 0.000 1.044 136 V CA 1.503 63.816 62.300 0.022 0.000 1.095 136 V CB -0.035 31.802 31.823 0.023 0.000 0.952 136 V HN 1.022 nan 8.190 nan 0.000 0.485 137 G N 3.403 112.218 108.800 0.025 0.000 2.159 137 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.227 137 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.227 137 G C 0.333 175.242 174.900 0.014 0.000 0.986 137 G CA 0.117 45.229 45.100 0.021 0.000 0.651 137 G HN 0.730 nan 8.290 nan 0.000 0.523 138 S N -0.158 115.553 115.700 0.018 0.000 2.608 138 S HA 0.452 4.922 4.470 -0.000 0.000 0.261 138 S C 1.854 176.463 174.600 0.016 0.000 1.314 138 S CA 0.613 58.820 58.200 0.012 0.000 0.992 138 S CB 1.274 64.487 63.200 0.020 0.000 0.935 138 S HN 1.036 nan 8.310 nan 0.000 0.564 139 T N -1.168 113.383 114.554 -0.005 0.000 3.088 139 T HA 0.134 4.484 4.350 -0.000 0.000 0.259 139 T C 0.971 175.713 174.700 0.070 0.000 1.122 139 T CA 0.468 62.558 62.100 -0.016 0.000 1.095 139 T CB -0.765 68.038 68.868 -0.108 0.000 0.930 139 T HN 0.459 nan 8.240 nan 0.000 0.508 140 V N 0.776 120.736 119.914 0.076 0.000 0.691 140 V HA -0.285 3.835 4.120 -0.000 0.000 0.092 140 V C 0.867 177.085 176.094 0.207 0.000 0.769 140 V CA 1.694 64.067 62.300 0.121 0.000 3.097 140 V CB -1.656 30.238 31.823 0.118 0.000 0.182 140 V HN 1.037 nan 8.190 nan 0.000 0.065 141 H N -1.124 117.994 119.070 0.081 0.000 4.868 141 H HA 0.056 4.612 4.556 -0.000 0.000 0.231 141 H C 0.128 175.506 175.328 0.083 0.000 1.354 141 H CA -0.046 56.056 56.048 0.090 0.000 0.727 141 H CB -0.266 29.538 29.762 0.070 0.000 1.606 141 H HN 0.720 nan 8.280 nan 0.000 0.485 142 N N 2.694 121.264 118.700 -0.216 0.000 2.744 142 N HA 0.088 4.828 4.740 -0.000 0.000 0.290 142 N C -0.689 174.795 175.510 -0.042 0.000 1.206 142 N CA 0.305 53.235 53.050 -0.199 0.000 1.119 142 N CB -0.442 37.840 38.487 -0.343 0.000 1.449 142 N HN 0.309 nan 8.380 nan 0.000 0.514 143 V N 1.326 121.247 119.914 0.012 0.000 2.999 143 V HA 0.032 4.152 4.120 -0.000 0.000 0.307 143 V C 0.912 177.001 176.094 -0.008 0.000 1.084 143 V CA -0.126 62.182 62.300 0.013 0.000 1.155 143 V CB 0.627 32.466 31.823 0.026 0.000 0.975 143 V HN 0.484 nan 8.190 nan 0.000 0.490 144 E N 2.373 122.564 120.200 -0.014 0.000 2.158 144 E HA 0.296 4.645 4.350 -0.000 0.000 0.271 144 E C 0.599 177.170 176.600 -0.048 0.000 0.911 144 E CA -0.732 55.651 56.400 -0.028 0.000 0.767 144 E CB 1.300 30.987 29.700 -0.022 0.000 1.120 144 E HN 0.612 nan 8.360 nan 0.000 0.405 145 M N 2.274 121.838 119.600 -0.059 0.000 2.065 145 M HA -0.091 4.389 4.480 -0.000 0.000 0.259 145 M C 0.476 176.712 176.300 -0.107 0.000 1.069 145 M CA 1.882 57.133 55.300 -0.081 0.000 1.110 145 M CB -0.408 32.144 32.600 -0.079 0.000 1.328 145 M HN 0.349 nan 8.290 nan 0.000 0.405 146 K N -0.376 119.970 120.400 -0.090 0.000 2.267 146 K HA 0.248 4.567 4.320 -0.000 0.000 0.246 146 K C -1.858 174.695 176.600 -0.079 0.000 0.954 146 K CA -1.775 54.454 56.287 -0.097 0.000 0.824 146 K CB 1.657 34.109 32.500 -0.080 0.000 1.167 146 K HN -0.094 nan 8.250 nan 0.000 0.431 147 P HA -0.113 nan 4.420 nan 0.000 0.240 147 P C 0.351 177.624 177.300 -0.046 0.000 1.186 147 P CA 1.003 64.059 63.100 -0.073 0.000 0.755 147 P CB 0.202 31.847 31.700 -0.091 0.000 0.870 148 G N -1.540 107.237 108.800 -0.038 0.000 3.934 148 G HA2 0.017 3.977 3.960 -0.000 0.000 0.212 148 G HA3 0.017 3.977 3.960 -0.000 0.000 0.212 148 G C 0.991 175.882 174.900 -0.015 0.000 1.126 148 G CA -0.090 44.997 45.100 -0.023 0.000 0.877 148 G HN 0.114 nan 8.290 nan 0.000 0.556 149 K N 0.468 120.854 120.400 -0.023 0.000 1.992 149 K HA 0.335 4.655 4.320 -0.000 0.000 0.225 149 K C 1.542 178.143 176.600 0.002 0.000 1.020 149 K CA 2.162 58.438 56.287 -0.019 0.000 1.042 149 K CB -0.266 32.212 32.500 -0.037 0.000 0.772 149 K HN 0.343 nan 8.250 nan 0.000 0.444 150 G N -1.476 107.325 108.800 0.002 0.000 4.887 150 G HA2 0.337 4.296 3.960 -0.000 0.000 0.220 150 G HA3 0.337 4.296 3.960 -0.000 0.000 0.220 150 G C -0.356 174.571 174.900 0.045 0.000 0.775 150 G CA -0.004 45.125 45.100 0.048 0.000 1.041 150 G HN 0.777 nan 8.290 nan 0.000 0.627 151 G N -0.190 108.609 108.800 -0.002 0.000 3.000 151 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.686 151 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.686 151 G C 0.083 174.924 174.900 -0.098 0.000 1.114 151 G CA 0.367 45.456 45.100 -0.019 0.000 0.902 151 G HN 0.721 nan 8.290 nan 0.000 0.564 152 Q N 0.389 120.132 119.800 -0.095 0.000 1.977 152 Q HA 0.246 4.586 4.340 -0.000 0.000 0.214 152 Q C 0.959 176.909 176.000 -0.083 0.000 0.740 152 Q CA -0.206 55.518 55.803 -0.133 0.000 0.893 152 Q CB 0.823 29.491 28.738 -0.117 0.000 1.203 152 Q HN 0.606 nan 8.270 nan 0.000 0.436 153 L N 0.993 122.189 121.223 -0.045 0.000 2.357 153 L HA 0.623 4.963 4.340 -0.000 0.000 0.273 153 L C 0.391 177.267 176.870 0.010 0.000 1.080 153 L CA -0.554 54.276 54.840 -0.017 0.000 0.803 153 L CB 1.104 43.161 42.059 -0.003 0.000 1.174 153 L HN 0.188 nan 8.230 nan 0.000 0.443 154 A N 2.383 125.215 122.820 0.019 0.000 2.610 154 A HA -0.219 4.101 4.320 -0.000 0.000 0.299 154 A C 1.189 178.831 177.584 0.096 0.000 1.487 154 A CA 1.073 53.145 52.037 0.060 0.000 0.743 154 A CB -1.338 17.732 19.000 0.116 0.000 1.070 154 A HN 0.918 nan 8.150 nan 0.000 0.439 155 R N -0.361 120.171 120.500 0.052 0.000 2.335 155 R HA 0.200 4.540 4.340 -0.000 0.000 0.210 155 R C 1.511 177.862 176.300 0.085 0.000 0.892 155 R CA 0.808 56.954 56.100 0.076 0.000 1.048 155 R CB 0.236 30.538 30.300 0.004 0.000 1.067 155 R HN 0.659 nan 8.270 nan 0.000 0.524 156 S N -0.213 115.519 115.700 0.053 0.000 2.596 156 S HA 0.503 4.973 4.470 -0.000 0.000 0.262 156 S C -0.059 174.570 174.600 0.049 0.000 1.218 156 S CA -0.442 57.779 58.200 0.035 0.000 0.998 156 S CB 0.614 63.830 63.200 0.026 0.000 1.060 156 S HN 0.275 nan 8.310 nan 0.000 0.552 157 A N -0.662 122.175 122.820 0.028 0.000 2.327 157 A HA 0.572 4.892 4.320 -0.000 0.000 0.283 157 A C 1.322 178.956 177.584 0.083 0.000 1.127 157 A CA 0.098 52.160 52.037 0.042 0.000 0.810 157 A CB -0.495 18.501 19.000 -0.006 0.000 1.066 157 A HN 1.918 nan 8.150 nan 0.000 0.492 158 G N 1.432 110.285 108.800 0.088 0.000 2.228 158 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.270 158 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.270 158 G C 0.729 175.702 174.900 0.122 0.000 0.976 158 G CA 1.571 46.738 45.100 0.112 0.000 0.636 158 G HN 1.945 nan 8.290 nan 0.000 0.542 159 T N -0.981 113.608 114.554 0.059 0.000 2.748 159 T HA 0.590 4.940 4.350 -0.000 0.000 0.304 159 T C -0.096 174.649 174.700 0.076 0.000 1.041 159 T CA 0.692 62.761 62.100 -0.051 0.000 1.033 159 T CB 1.613 70.468 68.868 -0.022 0.000 0.995 159 T HN 1.819 nan 8.240 nan 0.000 0.536 160 Y N -2.940 117.397 120.300 0.062 0.000 2.814 160 Y HA 0.637 5.187 4.550 -0.000 0.000 0.348 160 Y C -1.982 173.954 175.900 0.059 0.000 1.245 160 Y CA -1.796 56.343 58.100 0.066 0.000 1.086 160 Y CB 0.327 38.804 38.460 0.028 0.000 1.373 160 Y HN 0.595 nan 8.280 nan 0.000 0.451 161 V N 1.650 121.772 119.914 0.347 0.000 2.888 161 V HA 0.465 4.585 4.120 -0.000 0.000 0.309 161 V C -1.128 175.093 176.094 0.211 0.000 1.114 161 V CA -0.768 61.667 62.300 0.224 0.000 0.940 161 V CB 1.928 33.825 31.823 0.124 0.000 1.021 161 V HN 0.841 nan 8.190 nan 0.000 0.426 162 Q N 3.205 123.108 119.800 0.172 0.000 2.282 162 Q HA 0.532 4.871 4.340 -0.000 0.000 0.260 162 Q C -0.988 175.061 176.000 0.082 0.000 0.964 162 Q CA -0.789 55.083 55.803 0.115 0.000 0.880 162 Q CB 1.721 30.525 28.738 0.109 0.000 1.286 162 Q HN 0.673 nan 8.270 nan 0.000 0.445 163 I N 5.617 126.225 120.570 0.063 0.000 2.311 163 I HA -0.032 4.137 4.170 -0.000 0.000 0.297 163 I C 1.242 177.387 176.117 0.048 0.000 1.131 163 I CA 0.160 61.492 61.300 0.053 0.000 1.289 163 I CB 0.195 38.221 38.000 0.044 0.000 1.446 163 I HN 0.623 nan 8.210 nan 0.000 0.524 164 V N 5.810 125.755 119.914 0.051 0.000 2.343 164 V HA -0.087 4.033 4.120 -0.000 0.000 0.247 164 V C 1.092 177.211 176.094 0.041 0.000 1.051 164 V CA 1.836 64.164 62.300 0.045 0.000 1.036 164 V CB -0.424 31.428 31.823 0.047 0.000 0.654 164 V HN 0.921 nan 8.190 nan 0.000 0.451 165 A N -0.217 122.630 122.820 0.045 0.000 2.544 165 A HA 0.770 5.090 4.320 -0.000 0.000 0.291 165 A C -1.101 176.514 177.584 0.052 0.000 1.055 165 A CA -0.853 51.210 52.037 0.043 0.000 0.651 165 A CB 1.110 20.134 19.000 0.041 0.000 1.296 165 A HN 0.436 nan 8.150 nan 0.000 0.431 166 R N 0.840 121.370 120.500 0.049 0.000 2.500 166 R HA 0.670 5.009 4.340 -0.000 0.000 0.299 166 R C -2.040 174.295 176.300 0.057 0.000 1.038 166 R CA -0.620 55.514 56.100 0.056 0.000 0.903 166 R CB 1.549 31.874 30.300 0.042 0.000 1.177 166 R HN 0.315 nan 8.270 nan 0.000 0.455 167 D N 3.597 124.043 120.400 0.076 0.000 2.460 167 D HA 0.362 5.002 4.640 -0.000 0.000 0.268 167 D C 0.800 177.154 176.300 0.090 0.000 1.153 167 D CA 0.460 54.502 54.000 0.070 0.000 0.929 167 D CB 1.325 42.162 40.800 0.061 0.000 1.015 167 D HN 0.881 nan 8.370 nan 0.000 0.502 168 G N 1.634 110.479 108.800 0.076 0.000 2.826 168 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.233 168 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.233 168 G C 0.713 175.661 174.900 0.080 0.000 1.296 168 G CA 0.060 45.210 45.100 0.082 0.000 1.001 168 G HN 0.538 nan 8.290 nan 0.000 0.576 169 A N -0.811 122.079 122.820 0.117 0.000 2.267 169 A HA 0.666 4.986 4.320 -0.000 0.000 0.213 169 A C 0.378 177.916 177.584 -0.077 0.000 1.192 169 A CA 0.828 52.880 52.037 0.025 0.000 0.851 169 A CB 0.071 19.083 19.000 0.021 0.000 0.881 169 A HN 0.792 nan 8.150 nan 0.000 0.494 170 Y N -1.045 119.277 120.300 0.037 0.000 2.364 170 Y HA 0.509 5.059 4.550 -0.000 0.000 0.340 170 Y C -0.195 175.727 175.900 0.037 0.000 0.975 170 Y CA -0.749 57.377 58.100 0.043 0.000 1.089 170 Y CB 1.957 40.463 38.460 0.076 0.000 1.192 170 Y HN -0.134 nan 8.280 nan 0.000 0.454 171 V N 2.919 122.915 119.914 0.138 0.000 2.398 171 V HA 0.278 4.398 4.120 -0.000 0.000 0.286 171 V C -0.009 176.153 176.094 0.114 0.000 1.026 171 V CA -0.745 61.613 62.300 0.098 0.000 0.868 171 V CB 1.768 33.619 31.823 0.046 0.000 0.982 171 V HN 0.807 nan 8.190 nan 0.000 0.443 172 T N 7.358 121.973 114.554 0.101 0.000 2.762 172 T HA 0.510 4.860 4.350 -0.000 0.000 0.303 172 T C -0.513 174.230 174.700 0.071 0.000 0.977 172 T CA -0.620 61.535 62.100 0.092 0.000 0.961 172 T CB -0.233 68.683 68.868 0.081 0.000 0.944 172 T HN 0.462 nan 8.240 nan 0.000 0.481 173 L N 2.651 123.916 121.223 0.069 0.000 2.334 173 L HA 0.673 5.013 4.340 -0.000 0.000 0.270 173 L C 0.148 177.055 176.870 0.062 0.000 1.018 173 L CA -1.322 53.556 54.840 0.063 0.000 0.811 173 L CB 1.149 43.245 42.059 0.062 0.000 1.271 173 L HN 0.658 nan 8.230 nan 0.000 0.443 174 R N 2.015 122.554 120.500 0.066 0.000 2.204 174 R HA 0.538 4.878 4.340 -0.000 0.000 0.341 174 R C -0.498 175.836 176.300 0.057 0.000 1.035 174 R CA -0.520 55.617 56.100 0.061 0.000 0.887 174 R CB 0.471 30.811 30.300 0.068 0.000 1.114 174 R HN 0.693 nan 8.270 nan 0.000 0.473 175 L N 3.420 124.665 121.223 0.036 0.000 2.473 175 L HA 0.099 4.439 4.340 -0.000 0.000 0.268 175 L C 1.973 178.831 176.870 -0.021 0.000 1.215 175 L CA -0.442 54.405 54.840 0.012 0.000 0.823 175 L CB 0.350 42.414 42.059 0.009 0.000 1.099 175 L HN 0.591 nan 8.230 nan 0.000 0.483 176 R N 1.018 121.472 120.500 -0.076 0.000 2.105 176 R HA -0.140 4.200 4.340 -0.000 0.000 0.239 176 R C 2.258 178.506 176.300 -0.087 0.000 1.135 176 R CA 1.839 57.846 56.100 -0.156 0.000 0.967 176 R CB -0.596 29.573 30.300 -0.217 0.000 0.861 176 R HN 0.886 nan 8.270 nan 0.000 0.442 177 S N -1.163 114.508 115.700 -0.048 0.000 2.500 177 S HA -0.034 4.436 4.470 -0.000 0.000 0.239 177 S C 1.341 175.934 174.600 -0.012 0.000 0.989 177 S CA 1.119 59.304 58.200 -0.025 0.000 0.951 177 S CB -0.100 63.093 63.200 -0.012 0.000 0.759 177 S HN 0.529 nan 8.310 nan 0.000 0.523 178 G N 0.503 109.299 108.800 -0.007 0.000 2.141 178 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.231 178 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.231 178 G C -0.265 174.645 174.900 0.016 0.000 0.984 178 G CA 0.150 45.255 45.100 0.009 0.000 0.660 178 G HN 0.744 nan 8.290 nan 0.000 0.525 179 E N -0.081 120.128 120.200 0.016 0.000 2.227 179 E HA 0.608 4.958 4.350 -0.000 0.000 0.282 179 E C 0.288 176.907 176.600 0.032 0.000 1.015 179 E CA -1.036 55.378 56.400 0.023 0.000 0.823 179 E CB 0.377 30.090 29.700 0.022 0.000 1.081 179 E HN 0.080 nan 8.360 nan 0.000 0.396 180 M N 4.659 124.280 119.600 0.035 0.000 2.455 180 M HA 0.157 4.637 4.480 -0.000 0.000 0.331 180 M C -0.394 175.939 176.300 0.054 0.000 1.481 180 M CA 0.274 55.600 55.300 0.043 0.000 1.362 180 M CB -0.046 32.577 32.600 0.038 0.000 1.564 180 M HN 0.247 nan 8.290 nan 0.000 0.458 181 R N 3.052 123.589 120.500 0.062 0.000 2.540 181 R HA 0.523 4.863 4.340 -0.000 0.000 0.287 181 R C -0.516 175.844 176.300 0.100 0.000 0.980 181 R CA -0.419 55.729 56.100 0.081 0.000 0.966 181 R CB 1.336 31.674 30.300 0.064 0.000 1.106 181 R HN 0.574 nan 8.270 nan 0.000 0.480 182 K N 0.891 121.379 120.400 0.147 0.000 2.166 182 K HA 0.563 4.883 4.320 -0.000 0.000 0.245 182 K C -0.975 175.739 176.600 0.189 0.000 0.967 182 K CA -0.807 55.596 56.287 0.193 0.000 0.863 182 K CB 2.182 34.828 32.500 0.243 0.000 1.107 182 K HN 0.204 nan 8.250 nan 0.000 0.436 183 V N 0.963 121.006 119.914 0.215 0.000 3.188 183 V HA 0.075 4.195 4.120 -0.000 0.000 0.305 183 V C 0.279 176.342 176.094 -0.053 0.000 1.232 183 V CA -0.475 61.868 62.300 0.071 0.000 1.043 183 V CB 2.098 33.916 31.823 -0.009 0.000 1.068 183 V HN 0.862 nan 8.190 nan 0.000 0.439 184 E N 2.016 122.031 120.200 -0.309 0.000 2.501 184 E HA -0.101 4.249 4.350 -0.000 0.000 0.203 184 E C 1.522 177.862 176.600 -0.435 0.000 1.072 184 E CA 0.979 56.981 56.400 -0.664 0.000 0.885 184 E CB 0.034 29.485 29.700 -0.414 0.000 0.813 184 E HN 1.058 nan 8.360 nan 0.000 0.556 185 A N 1.197 123.885 122.820 -0.220 0.000 3.292 185 A HA -0.296 4.024 4.320 -0.000 0.000 0.241 185 A C 1.096 178.620 177.584 -0.101 0.000 0.569 185 A CA 2.041 54.006 52.037 -0.120 0.000 1.149 185 A CB -1.722 17.213 19.000 -0.109 0.000 1.321 185 A HN 0.336 nan 8.150 nan 0.000 0.679 186 D N 0.190 120.509 120.400 -0.134 0.000 2.346 186 D HA 0.289 4.929 4.640 -0.000 0.000 0.248 186 D C 0.131 176.388 176.300 -0.073 0.000 1.173 186 D CA 0.824 54.769 54.000 -0.091 0.000 0.878 186 D CB -0.830 39.911 40.800 -0.099 0.000 0.919 186 D HN 0.675 nan 8.370 nan 0.000 0.513 187 C N 1.380 120.637 119.300 -0.071 0.000 2.273 187 C HA 0.476 4.936 4.460 -0.000 0.000 0.328 187 C C 1.048 176.022 174.990 -0.026 0.000 1.275 187 C CA -1.484 57.503 59.018 -0.051 0.000 1.704 187 C CB 0.307 28.010 27.740 -0.062 0.000 2.326 187 C HN 0.179 nan 8.230 nan 0.000 0.517 188 R N 1.848 122.340 120.500 -0.013 0.000 2.944 188 R HA 0.381 4.720 4.340 -0.000 0.000 0.279 188 R C 0.844 177.148 176.300 0.006 0.000 1.048 188 R CA 0.481 56.583 56.100 0.002 0.000 1.196 188 R CB 0.143 30.449 30.300 0.010 0.000 1.134 188 R HN 0.926 nan 8.270 nan 0.000 0.525 189 A N -0.655 122.176 122.820 0.017 0.000 2.604 189 A HA 0.104 4.424 4.320 -0.000 0.000 0.157 189 A C 0.007 177.615 177.584 0.039 0.000 1.680 189 A CA 0.335 52.386 52.037 0.023 0.000 1.227 189 A CB -0.358 18.663 19.000 0.036 0.000 1.493 189 A HN 1.017 nan 8.150 nan 0.000 0.453 190 T N -1.495 113.089 114.554 0.050 0.000 0.541 190 T HA -0.090 4.260 4.350 -0.000 0.000 0.774 190 T C -0.199 174.586 174.700 0.140 0.000 0.992 190 T CA 0.994 63.145 62.100 0.086 0.000 4.077 190 T CB -1.468 67.449 68.868 0.081 0.000 2.303 190 T HN 1.133 nan 8.240 nan 0.000 0.398 191 L N 2.231 123.536 121.223 0.137 0.000 2.335 191 L HA 0.809 5.149 4.340 -0.000 0.000 0.268 191 L C 1.520 178.440 176.870 0.083 0.000 1.016 191 L CA -0.182 54.721 54.840 0.105 0.000 0.805 191 L CB 0.848 42.937 42.059 0.049 0.000 1.311 191 L HN 1.900 nan 8.230 nan 0.000 0.456 192 G N 0.575 109.376 108.800 0.001 0.000 2.977 192 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.686 192 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.686 192 G C -0.394 174.361 174.900 -0.240 0.000 1.088 192 G CA -0.301 44.740 45.100 -0.099 0.000 0.845 192 G HN 0.815 nan 8.290 nan 0.000 0.565 193 E N 1.380 121.471 120.200 -0.181 0.000 2.415 193 E HA 0.389 4.738 4.350 -0.000 0.000 0.262 193 E C 0.990 177.384 176.600 -0.344 0.000 1.038 193 E CA -0.486 55.839 56.400 -0.125 0.000 0.921 193 E CB 1.438 31.144 29.700 0.009 0.000 0.950 193 E HN 1.163 nan 8.360 nan 0.000 0.438 194 V N 2.781 122.532 119.914 -0.272 0.000 3.032 194 V HA 0.133 4.253 4.120 -0.000 0.000 0.307 194 V C 1.099 177.157 176.094 -0.060 0.000 1.097 194 V CA 0.887 63.084 62.300 -0.173 0.000 1.191 194 V CB 0.655 32.584 31.823 0.177 0.000 0.964 194 V HN 0.839 nan 8.190 nan 0.000 0.494 195 G N 3.694 112.477 108.800 -0.028 0.000 2.466 195 G HA2 0.131 4.091 3.960 -0.000 0.000 0.279 195 G HA3 0.131 4.091 3.960 -0.000 0.000 0.279 195 G C 0.665 175.578 174.900 0.022 0.000 1.410 195 G CA 0.655 45.750 45.100 -0.007 0.000 1.065 195 G HN 1.253 nan 8.290 nan 0.000 0.547 196 N N -2.124 116.593 118.700 0.028 0.000 2.869 196 N HA -0.369 4.371 4.740 -0.000 0.000 0.185 196 N C 1.804 177.359 175.510 0.075 0.000 0.446 196 N CA 4.072 57.155 53.050 0.055 0.000 1.773 196 N CB -1.426 37.094 38.487 0.055 0.000 1.411 196 N HN 2.078 nan 8.380 nan 0.000 0.389 197 A N -0.811 122.068 122.820 0.099 0.000 3.275 197 A HA -0.335 3.985 4.320 -0.000 0.000 0.241 197 A C 1.138 178.779 177.584 0.095 0.000 0.607 197 A CA 2.792 54.889 52.037 0.099 0.000 1.181 197 A CB -2.316 16.732 19.000 0.080 0.000 1.304 197 A HN 0.982 nan 8.150 nan 0.000 0.682 198 E N -0.310 119.945 120.200 0.091 0.000 2.465 198 E HA 0.100 4.450 4.350 -0.000 0.000 0.191 198 E C 1.200 177.853 176.600 0.088 0.000 1.053 198 E CA 0.677 57.120 56.400 0.071 0.000 0.869 198 E CB -0.362 29.372 29.700 0.057 0.000 0.977 198 E HN 0.958 nan 8.360 nan 0.000 0.483 199 H N 2.501 121.593 119.070 0.036 0.000 2.423 199 H HA -0.067 4.489 4.556 -0.000 0.000 0.297 199 H C 2.016 177.368 175.328 0.039 0.000 1.075 199 H CA 2.024 58.096 56.048 0.040 0.000 1.342 199 H CB -0.126 29.657 29.762 0.035 0.000 1.395 199 H HN 0.365 nan 8.280 nan 0.000 0.530 200 M N -0.481 118.978 119.600 -0.235 0.000 2.722 200 M HA 0.037 4.517 4.480 -0.000 0.000 0.238 200 M C 0.220 176.430 176.300 -0.150 0.000 1.098 200 M CA 0.761 55.901 55.300 -0.266 0.000 1.062 200 M CB 0.228 32.767 32.600 -0.100 0.000 1.573 200 M HN 0.162 nan 8.290 nan 0.000 0.531 201 L N 0.578 121.741 121.223 -0.101 0.000 2.529 201 L HA 0.285 4.625 4.340 -0.000 0.000 0.223 201 L C 1.150 177.998 176.870 -0.038 0.000 1.113 201 L CA 0.507 55.321 54.840 -0.044 0.000 0.861 201 L CB -0.943 41.112 42.059 -0.007 0.000 1.012 201 L HN 0.420 nan 8.230 nan 0.000 0.461 202 R N -0.990 119.472 120.500 -0.064 0.000 2.862 202 R HA -0.015 4.324 4.340 -0.000 0.000 0.267 202 R C 0.925 177.218 176.300 -0.011 0.000 0.995 202 R CA 0.384 56.474 56.100 -0.017 0.000 1.140 202 R CB 0.909 31.199 30.300 -0.017 0.000 1.031 202 R HN -0.107 nan 8.270 nan 0.000 0.459 203 V N 2.582 122.509 119.914 0.022 0.000 3.400 203 V HA 0.055 4.175 4.120 -0.000 0.000 0.281 203 V C 0.981 177.097 176.094 0.036 0.000 1.617 203 V CA 0.449 62.761 62.300 0.020 0.000 1.044 203 V CB -0.297 31.543 31.823 0.029 0.000 0.858 203 V HN 0.920 nan 8.190 nan 0.000 0.425 204 L N 0.039 121.299 121.223 0.062 0.000 3.419 204 L HA -0.387 3.953 4.340 -0.000 0.000 0.211 204 L C 1.751 178.661 176.870 0.068 0.000 4.425 204 L CA 1.751 56.635 54.840 0.074 0.000 0.584 204 L CB -1.922 40.158 42.059 0.034 0.000 3.534 204 L HN 0.765 nan 8.230 nan 0.000 0.751 205 G N 0.189 109.021 108.800 0.053 0.000 4.933 205 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.285 205 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.285 205 G C 0.106 175.031 174.900 0.042 0.000 1.596 205 G CA 0.663 45.809 45.100 0.078 0.000 1.081 205 G HN 0.738 nan 8.290 nan 0.000 0.710 206 K N 1.502 121.900 120.400 -0.004 0.000 2.117 206 K HA 0.788 5.108 4.320 -0.000 0.000 0.240 206 K C 1.547 178.071 176.600 -0.126 0.000 1.031 206 K CA 0.305 56.556 56.287 -0.059 0.000 0.909 206 K CB 1.293 33.739 32.500 -0.091 0.000 1.097 206 K HN 0.973 nan 8.250 nan 0.000 0.492 207 A N 0.909 123.645 122.820 -0.141 0.000 1.930 207 A HA 0.009 4.329 4.320 -0.000 0.000 0.215 207 A C 2.240 179.656 177.584 -0.280 0.000 1.176 207 A CA 1.438 53.379 52.037 -0.160 0.000 0.632 207 A CB -1.294 17.638 19.000 -0.113 0.000 0.819 207 A HN 0.930 nan 8.150 nan 0.000 0.445 208 G N -0.169 108.397 108.800 -0.391 0.000 2.450 208 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.220 208 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.220 208 G C 1.676 175.817 174.900 -1.266 0.000 1.130 208 G CA 1.373 46.070 45.100 -0.671 0.000 0.760 208 G HN 0.783 nan 8.290 nan 0.000 0.557 209 A N 1.040 123.231 122.820 -1.048 0.000 1.958 209 A HA 0.096 4.416 4.320 -0.000 0.000 0.221 209 A C 2.745 180.022 177.584 -0.512 0.000 1.178 209 A CA 2.566 54.115 52.037 -0.814 0.000 0.642 209 A CB -0.634 18.272 19.000 -0.157 0.000 0.816 209 A HN 0.845 nan 8.150 nan 0.000 0.453 210 A N -1.586 121.031 122.820 -0.338 0.000 1.935 210 A HA 0.048 4.368 4.320 -0.000 0.000 0.214 210 A C 2.177 179.696 177.584 -0.109 0.000 1.178 210 A CA 0.861 52.822 52.037 -0.126 0.000 0.640 210 A CB -0.303 18.649 19.000 -0.079 0.000 0.825 210 A HN 0.334 nan 8.150 nan 0.000 0.447 211 R N -0.177 120.192 120.500 -0.219 0.000 2.083 211 R HA -0.176 4.164 4.340 -0.000 0.000 0.237 211 R C 1.619 177.954 176.300 0.058 0.000 1.137 211 R CA 1.660 57.705 56.100 -0.092 0.000 0.951 211 R CB -0.950 29.275 30.300 -0.126 0.000 0.851 211 R HN 0.912 nan 8.270 nan 0.000 0.434 212 W N 0.274 121.612 121.300 0.064 0.000 3.391 212 W HA 0.222 4.882 4.660 -0.000 0.000 0.275 212 W C 0.552 177.133 176.519 0.103 0.000 1.318 212 W CA -0.631 56.763 57.345 0.082 0.000 1.665 212 W CB -0.591 28.925 29.460 0.093 0.000 1.078 212 W HN -0.110 nan 8.180 nan 0.000 0.732 213 R N 0.456 121.184 120.500 0.381 0.000 2.508 213 R HA 0.251 4.591 4.340 -0.000 0.000 0.300 213 R C 1.157 177.572 176.300 0.190 0.000 0.970 213 R CA 0.330 56.610 56.100 0.300 0.000 1.102 213 R CB 0.301 30.756 30.300 0.258 0.000 1.246 213 R HN 0.234 nan 8.270 nan 0.000 0.539 214 G N 1.404 110.304 108.800 0.167 0.000 2.289 214 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.280 214 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.280 214 G C -0.310 174.653 174.900 0.105 0.000 1.089 214 G CA 0.131 45.306 45.100 0.125 0.000 0.939 214 G HN 0.126 nan 8.290 nan 0.000 0.499 215 V N 1.110 121.078 119.914 0.090 0.000 2.443 215 V HA 0.429 4.549 4.120 -0.000 0.000 0.272 215 V C 0.588 176.718 176.094 0.060 0.000 1.002 215 V CA -1.535 60.812 62.300 0.079 0.000 0.840 215 V CB 1.048 32.907 31.823 0.061 0.000 1.042 215 V HN 0.424 nan 8.190 nan 0.000 0.446 216 R N 4.108 124.662 120.500 0.089 0.000 2.738 216 R HA 0.327 4.667 4.340 -0.000 0.000 0.268 216 R C -2.233 174.097 176.300 0.049 0.000 1.062 216 R CA -1.544 54.602 56.100 0.076 0.000 1.158 216 R CB 0.359 30.724 30.300 0.109 0.000 1.046 216 R HN 0.402 nan 8.270 nan 0.000 0.493 217 P HA 0.043 nan 4.420 nan 0.000 0.269 217 P C -0.657 176.592 177.300 -0.086 0.000 1.215 217 P CA 0.001 63.077 63.100 -0.040 0.000 0.780 217 P CB 0.479 32.163 31.700 -0.027 0.000 0.898 218 T N 1.485 115.918 114.554 -0.202 0.000 2.771 218 T HA 0.321 4.671 4.350 -0.000 0.000 0.281 218 T C 0.033 174.647 174.700 -0.144 0.000 0.982 218 T CA -0.478 61.409 62.100 -0.355 0.000 0.978 218 T CB 0.841 69.367 68.868 -0.569 0.000 0.930 218 T HN 0.100 nan 8.240 nan 0.000 0.447 219 V N 4.655 124.535 119.914 -0.057 0.000 2.383 219 V HA 0.352 4.472 4.120 -0.000 0.000 0.275 219 V C 0.547 176.619 176.094 -0.037 0.000 1.036 219 V CA -1.065 61.218 62.300 -0.028 0.000 0.889 219 V CB 0.696 32.520 31.823 0.002 0.000 0.985 219 V HN 0.751 nan 8.190 nan 0.000 0.459 220 R N 3.194 123.665 120.500 -0.049 0.000 2.489 220 R HA 0.253 4.593 4.340 -0.000 0.000 0.287 220 R C 1.615 177.831 176.300 -0.140 0.000 1.053 220 R CA 0.512 56.575 56.100 -0.061 0.000 1.036 220 R CB 0.262 30.550 30.300 -0.020 0.000 0.966 220 R HN 0.910 nan 8.270 nan 0.000 0.432 221 G N 0.942 109.539 108.800 -0.338 0.000 2.450 221 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.220 221 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.220 221 G C 1.224 175.916 174.900 -0.347 0.000 1.130 221 G CA 1.214 45.830 45.100 -0.807 0.000 0.760 221 G HN 0.619 nan 8.290 nan 0.000 0.557 222 T N 0.117 114.620 114.554 -0.084 0.000 3.163 222 T HA 0.380 4.730 4.350 -0.000 0.000 0.260 222 T C 2.000 176.699 174.700 -0.003 0.000 1.156 222 T CA 1.287 63.400 62.100 0.022 0.000 1.072 222 T CB -0.282 68.709 68.868 0.204 0.000 0.937 222 T HN 0.285 nan 8.240 nan 0.000 0.528 223 A N 0.445 123.243 122.820 -0.036 0.000 2.343 223 A HA 0.495 4.815 4.320 -0.000 0.000 0.223 223 A C 0.968 178.536 177.584 -0.026 0.000 1.214 223 A CA -0.312 51.712 52.037 -0.023 0.000 0.900 223 A CB -0.000 18.986 19.000 -0.023 0.000 0.942 223 A HN 0.640 nan 8.150 nan 0.000 0.507 224 M N -1.028 118.549 119.600 -0.039 0.000 2.705 224 M HA 0.450 4.930 4.480 -0.000 0.000 0.272 224 M C -0.727 175.565 176.300 -0.014 0.000 1.172 224 M CA -0.805 54.481 55.300 -0.022 0.000 0.901 224 M CB 0.092 32.683 32.600 -0.014 0.000 1.516 224 M HN 0.039 nan 8.290 nan 0.000 0.530 225 N N 0.040 118.735 118.700 -0.008 0.000 2.495 225 N HA 0.307 5.047 4.740 -0.000 0.000 0.280 225 N C -2.250 173.257 175.510 -0.005 0.000 1.168 225 N CA -1.281 51.763 53.050 -0.009 0.000 0.978 225 N CB 0.642 39.122 38.487 -0.010 0.000 1.191 225 N HN 0.356 nan 8.380 nan 0.000 0.497 226 P HA -0.229 nan 4.420 nan 0.000 0.218 226 P C 1.295 178.583 177.300 -0.020 0.000 1.150 226 P CA 0.986 64.078 63.100 -0.013 0.000 0.841 226 P CB 0.130 31.819 31.700 -0.019 0.000 0.784 227 V N -3.466 116.435 119.914 -0.021 0.000 2.970 227 V HA -0.078 4.042 4.120 -0.000 0.000 0.260 227 V C 1.316 177.385 176.094 -0.041 0.000 1.100 227 V CA 1.903 64.185 62.300 -0.030 0.000 1.122 227 V CB -0.892 30.918 31.823 -0.022 0.000 0.721 227 V HN 0.017 nan 8.190 nan 0.000 0.483 228 D N -1.115 119.268 120.400 -0.030 0.000 2.388 228 D HA 0.187 4.827 4.640 -0.000 0.000 0.208 228 D C 0.364 176.643 176.300 -0.035 0.000 1.035 228 D CA 0.584 54.562 54.000 -0.036 0.000 0.875 228 D CB 0.425 41.218 40.800 -0.013 0.000 0.984 228 D HN 0.634 nan 8.370 nan 0.000 0.508 229 H N -0.898 118.090 119.070 -0.137 0.000 3.112 229 H HA 0.154 4.710 4.556 -0.000 0.000 0.347 229 H C -2.330 172.915 175.328 -0.138 0.000 1.188 229 H CA -1.093 54.846 56.048 -0.183 0.000 1.240 229 H CB 2.401 32.057 29.762 -0.176 0.000 1.920 229 H HN -0.361 nan 8.280 nan 0.000 0.535 230 P HA -0.098 nan 4.420 nan 0.000 0.217 230 P C 0.465 177.905 177.300 0.233 0.000 1.148 230 P CA 1.480 64.595 63.100 0.024 0.000 0.828 230 P CB -0.003 31.643 31.700 -0.091 0.000 0.783 231 H N -1.975 117.266 119.070 0.284 0.000 2.555 231 H HA 0.166 4.722 4.556 -0.000 0.000 0.283 231 H C 1.983 177.202 175.328 -0.183 0.000 1.037 231 H CA -0.231 55.708 56.048 -0.181 0.000 1.169 231 H CB -0.234 29.346 29.762 -0.304 0.000 1.375 231 H HN 0.147 nan 8.280 nan 0.000 0.582 232 G N 1.467 110.298 108.800 0.052 0.000 2.719 232 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.219 232 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.219 232 G C 1.187 176.059 174.900 -0.045 0.000 1.234 232 G CA 0.699 45.797 45.100 -0.002 0.000 0.788 232 G HN 0.674 nan 8.290 nan 0.000 0.619 233 G N -1.115 107.646 108.800 -0.066 0.000 2.606 233 G HA2 0.368 4.328 3.960 -0.000 0.000 0.285 233 G HA3 0.368 4.328 3.960 -0.000 0.000 0.285 233 G C 0.520 175.398 174.900 -0.037 0.000 1.311 233 G CA 0.708 45.767 45.100 -0.069 0.000 0.922 233 G HN 2.316 nan 8.290 nan 0.000 0.559 234 G N -2.807 105.977 108.800 -0.027 0.000 2.336 234 G HA2 0.602 4.562 3.960 -0.000 0.000 0.300 234 G HA3 0.602 4.562 3.960 -0.000 0.000 0.300 234 G C -0.270 174.625 174.900 -0.009 0.000 1.375 234 G CA 0.609 45.700 45.100 -0.015 0.000 0.885 234 G HN 2.056 nan 8.290 nan 0.000 0.599 235 E N -1.534 118.663 120.200 -0.006 0.000 2.267 235 E HA 0.288 4.638 4.350 -0.000 0.000 0.229 235 E C 0.499 177.098 176.600 -0.001 0.000 1.193 235 E CA 2.378 58.775 56.400 -0.004 0.000 0.695 235 E CB -1.278 28.420 29.700 -0.005 0.000 1.219 235 E HN 2.722 nan 8.360 nan 0.000 0.391 236 G N 1.273 110.073 108.800 0.001 0.000 3.292 236 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.636 236 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.636 236 G C 0.652 175.558 174.900 0.010 0.000 1.069 236 G CA 0.026 45.128 45.100 0.004 0.000 0.890 236 G HN 0.382 nan 8.290 nan 0.000 0.427 237 R N 0.981 121.490 120.500 0.015 0.000 3.649 237 R HA -0.395 3.945 4.340 -0.000 0.000 0.501 237 R C 1.265 177.593 176.300 0.048 0.000 0.270 237 R CA 2.133 58.251 56.100 0.030 0.000 1.034 237 R CB -1.735 28.579 30.300 0.023 0.000 0.713 237 R HN 1.843 nan 8.270 nan 0.000 0.438 238 N N -1.475 117.257 118.700 0.052 0.000 6.420 238 N HA -0.240 4.500 4.740 -0.000 0.000 0.404 238 N C 0.245 175.853 175.510 0.164 0.000 0.965 238 N CA 1.608 54.699 53.050 0.069 0.000 1.925 238 N CB -0.600 37.903 38.487 0.027 0.000 0.731 238 N HN 0.459 nan 8.380 nan 0.000 0.511 239 F N -1.521 118.388 119.950 -0.069 0.000 1.784 239 F HA 0.170 4.697 4.527 -0.000 0.000 0.244 239 F C 1.155 176.893 175.800 -0.104 0.000 1.268 239 F CA 1.678 59.615 58.000 -0.105 0.000 1.241 239 F CB -0.837 38.082 39.000 -0.135 0.000 2.065 239 F HN 0.830 nan 8.300 nan 0.000 0.110 240 G N 4.025 112.969 108.800 0.239 0.000 2.450 240 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.302 240 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.302 240 G C -0.152 174.760 174.900 0.019 0.000 0.957 240 G CA 1.303 46.458 45.100 0.090 0.000 1.005 240 G HN 0.533 nan 8.290 nan 0.000 0.514 241 K N -1.679 118.772 120.400 0.086 0.000 2.469 241 K HA 0.517 4.837 4.320 -0.000 0.000 0.268 241 K C -0.700 175.954 176.600 0.089 0.000 1.027 241 K CA -1.115 55.136 56.287 -0.060 0.000 0.893 241 K CB 1.344 33.636 32.500 -0.348 0.000 1.460 241 K HN 0.266 nan 8.250 nan 0.000 0.449 242 H N 0.729 119.891 119.070 0.153 0.000 2.502 242 H HA 0.215 4.771 4.556 -0.000 0.000 0.327 242 H C -2.339 173.164 175.328 0.293 0.000 1.099 242 H CA -1.470 54.697 56.048 0.199 0.000 1.323 242 H CB 0.819 30.660 29.762 0.132 0.000 1.450 242 H HN 0.112 nan 8.280 nan 0.000 0.502 243 P HA -0.046 nan 4.420 nan 0.000 0.260 243 P C -1.060 176.520 177.300 0.466 0.000 1.207 243 P CA 0.256 63.647 63.100 0.486 0.000 0.780 243 P CB 0.177 32.050 31.700 0.288 0.000 0.789 244 V N 0.890 121.165 119.914 0.602 0.000 3.007 244 V HA 0.731 4.851 4.120 -0.000 0.000 0.311 244 V C 0.078 176.236 176.094 0.106 0.000 1.120 244 V CA -0.984 61.483 62.300 0.279 0.000 0.980 244 V CB 1.699 33.656 31.823 0.223 0.000 1.033 244 V HN 0.483 nan 8.190 nan 0.000 0.429 245 T N 0.058 114.682 114.554 0.117 0.000 2.860 245 T HA 0.359 4.709 4.350 -0.000 0.000 0.299 245 T C -1.651 173.000 174.700 -0.081 0.000 1.045 245 T CA -0.946 61.239 62.100 0.140 0.000 1.071 245 T CB 0.644 69.692 68.868 0.301 0.000 0.985 245 T HN 0.651 nan 8.240 nan 0.000 0.537 246 P HA -0.079 nan 4.420 nan 0.000 0.224 246 P C 0.221 176.894 177.300 -1.044 0.000 1.138 246 P CA 1.125 63.565 63.100 -1.101 0.000 0.780 246 P CB -0.006 30.914 31.700 -1.300 0.000 0.755 247 W N -1.703 119.469 121.300 -0.214 0.000 2.818 247 W HA 0.445 5.105 4.660 -0.000 0.000 0.403 247 W C 0.554 177.013 176.519 -0.101 0.000 0.991 247 W CA -0.039 57.224 57.345 -0.136 0.000 1.925 247 W CB -0.092 29.317 29.460 -0.085 0.000 1.166 247 W HN -0.018 nan 8.180 nan 0.000 0.605 248 G N 2.013 110.826 108.800 0.021 0.000 2.422 248 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.290 248 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.290 248 G C -0.920 174.035 174.900 0.091 0.000 1.059 248 G CA -0.020 45.107 45.100 0.045 0.000 1.242 248 G HN 0.077 nan 8.290 nan 0.000 0.520 249 V N 2.677 122.658 119.914 0.111 0.000 2.555 249 V HA 0.328 4.448 4.120 -0.000 0.000 0.283 249 V C 0.336 176.500 176.094 0.115 0.000 1.020 249 V CA -1.171 61.190 62.300 0.102 0.000 0.883 249 V CB 1.684 33.568 31.823 0.102 0.000 1.030 249 V HN 0.809 nan 8.190 nan 0.000 0.448 250 Q N 2.111 121.975 119.800 0.106 0.000 3.042 250 Q HA -0.107 4.233 4.340 -0.000 0.000 0.358 250 Q C 0.826 176.900 176.000 0.124 0.000 1.064 250 Q CA 1.006 56.885 55.803 0.126 0.000 1.188 250 Q CB -0.318 28.467 28.738 0.078 0.000 0.967 250 Q HN 0.790 nan 8.270 nan 0.000 0.414 251 T N 1.685 116.335 114.554 0.160 0.000 2.896 251 T HA -0.049 4.301 4.350 -0.000 0.000 0.263 251 T C 0.563 175.330 174.700 0.113 0.000 1.050 251 T CA 0.885 63.069 62.100 0.140 0.000 1.140 251 T CB 0.173 69.143 68.868 0.170 0.000 0.877 251 T HN 0.307 nan 8.240 nan 0.000 0.457 252 K N 1.913 122.386 120.400 0.121 0.000 3.006 252 K HA 0.528 4.848 4.320 -0.000 0.000 0.262 252 K C 0.544 177.188 176.600 0.074 0.000 1.289 252 K CA -0.229 56.112 56.287 0.090 0.000 1.245 252 K CB -0.125 32.429 32.500 0.090 0.000 1.614 252 K HN 0.475 nan 8.250 nan 0.000 0.322 253 G N -1.084 107.754 108.800 0.063 0.000 2.455 253 G HA2 0.087 4.047 3.960 -0.000 0.000 0.223 253 G HA3 0.087 4.047 3.960 -0.000 0.000 0.223 253 G C -1.264 173.660 174.900 0.040 0.000 1.226 253 G CA -0.956 44.172 45.100 0.047 0.000 0.948 253 G HN 0.108 nan 8.290 nan 0.000 0.478 254 K N -1.771 118.647 120.400 0.030 0.000 1.662 254 K HA -0.187 4.133 4.320 -0.000 0.000 0.637 254 K C 0.509 177.120 176.600 0.019 0.000 1.779 254 K CA 1.529 57.829 56.287 0.022 0.000 1.097 254 K CB -0.663 31.854 32.500 0.027 0.000 1.876 254 K HN 0.616 nan 8.250 nan 0.000 0.629 255 K N -0.671 119.737 120.400 0.014 0.000 2.665 255 K HA 0.028 4.348 4.320 -0.000 0.000 0.197 255 K C 0.818 177.422 176.600 0.007 0.000 1.463 255 K CA 1.767 58.061 56.287 0.010 0.000 1.107 255 K CB 0.168 32.672 32.500 0.006 0.000 1.584 255 K HN 0.924 nan 8.250 nan 0.000 0.558 256 T N -1.587 112.968 114.554 0.003 0.000 11.175 256 T HA -0.304 4.046 4.350 -0.000 0.000 0.406 256 T C 0.378 175.073 174.700 -0.009 0.000 1.540 256 T CA 1.480 63.577 62.100 -0.005 0.000 2.506 256 T CB -1.396 67.469 68.868 -0.006 0.000 2.817 256 T HN 0.206 nan 8.240 nan 0.000 0.982 257 R N 2.411 122.909 120.500 -0.004 0.000 2.421 257 R HA 0.473 4.813 4.340 -0.000 0.000 0.305 257 R C -0.609 175.687 176.300 -0.006 0.000 1.039 257 R CA 0.974 57.072 56.100 -0.004 0.000 1.003 257 R CB 0.162 30.462 30.300 0.001 0.000 0.959 257 R HN 0.499 nan 8.270 nan 0.000 0.427 258 S N 4.434 120.130 115.700 -0.008 0.000 2.385 258 S HA 0.149 4.619 4.470 -0.000 0.000 0.191 258 S C -0.072 174.523 174.600 -0.008 0.000 1.196 258 S CA -0.758 57.437 58.200 -0.010 0.000 1.178 258 S CB 0.190 63.382 63.200 -0.013 0.000 1.258 258 S HN 0.811 nan 8.310 nan 0.000 0.430 259 N N 3.122 121.819 118.700 -0.005 0.000 2.513 259 N HA 0.115 4.855 4.740 -0.000 0.000 0.196 259 N C 0.951 176.457 175.510 -0.006 0.000 1.041 259 N CA 0.935 53.985 53.050 0.000 0.000 0.916 259 N CB -0.066 38.429 38.487 0.013 0.000 1.172 259 N HN 0.743 nan 8.380 nan 0.000 0.444 260 K N -0.071 120.320 120.400 -0.015 0.000 3.495 260 K HA -0.223 4.097 4.320 -0.000 0.000 0.315 260 K C 0.991 177.569 176.600 -0.037 0.000 1.301 260 K CA 1.369 57.638 56.287 -0.029 0.000 0.985 260 K CB -0.596 31.889 32.500 -0.026 0.000 1.244 260 K HN 0.281 nan 8.250 nan 0.000 0.433 261 R N 0.037 120.526 120.500 -0.018 0.000 2.404 261 R HA 0.038 4.378 4.340 -0.000 0.000 0.237 261 R C 1.108 177.408 176.300 0.001 0.000 0.907 261 R CA 1.272 57.366 56.100 -0.010 0.000 1.063 261 R CB 0.552 30.864 30.300 0.020 0.000 1.134 261 R HN 0.361 nan 8.270 nan 0.000 0.529 262 T N -3.891 110.668 114.554 0.009 0.000 3.087 262 T HA 0.115 4.465 4.350 -0.000 0.000 0.283 262 T C 0.419 175.106 174.700 -0.022 0.000 0.956 262 T CA -0.277 61.872 62.100 0.081 0.000 0.894 262 T CB 0.317 69.319 68.868 0.223 0.000 1.160 262 T HN -0.067 nan 8.240 nan 0.000 0.532 263 D N 2.158 122.518 120.400 -0.067 0.000 2.389 263 D HA -0.035 4.605 4.640 -0.000 0.000 0.221 263 D C 1.747 177.962 176.300 -0.141 0.000 0.974 263 D CA 0.827 54.785 54.000 -0.069 0.000 0.923 263 D CB 0.039 40.802 40.800 -0.061 0.000 0.892 263 D HN 0.503 nan 8.370 nan 0.000 0.518 264 K N 0.526 120.741 120.400 -0.308 0.000 2.044 264 K HA -0.041 4.279 4.320 -0.000 0.000 0.204 264 K C 1.186 177.552 176.600 -0.390 0.000 1.049 264 K CA 0.825 56.844 56.287 -0.446 0.000 0.945 264 K CB -0.537 31.526 32.500 -0.727 0.000 0.724 264 K HN 0.119 nan 8.250 nan 0.000 0.440 265 F N 1.060 120.978 119.950 -0.053 0.000 2.754 265 F HA 0.259 4.786 4.527 -0.000 0.000 0.303 265 F C 0.082 175.875 175.800 -0.012 0.000 1.196 265 F CA -0.162 57.816 58.000 -0.036 0.000 1.416 265 F CB -0.127 38.880 39.000 0.012 0.000 1.092 265 F HN -0.133 nan 8.300 nan 0.000 0.541 266 I N 0.275 120.892 120.570 0.078 0.000 2.355 266 I HA 0.126 4.296 4.170 -0.000 0.000 0.288 266 I C 0.665 176.796 176.117 0.023 0.000 0.999 266 I CA -0.431 60.904 61.300 0.058 0.000 1.163 266 I CB 1.790 39.813 38.000 0.039 0.000 1.316 266 I HN -0.119 nan 8.210 nan 0.000 0.454 267 V N 5.365 125.299 119.914 0.034 0.000 2.331 267 V HA 0.115 4.234 4.120 -0.000 0.000 0.242 267 V C 0.965 177.068 176.094 0.015 0.000 1.034 267 V CA 1.009 63.321 62.300 0.020 0.000 1.027 267 V CB -0.260 31.582 31.823 0.030 0.000 0.667 267 V HN 0.668 nan 8.190 nan 0.000 0.457 268 R N 0.479 120.992 120.500 0.021 0.000 2.522 268 R HA 0.353 4.693 4.340 -0.000 0.000 0.283 268 R C -0.852 175.459 176.300 0.019 0.000 1.074 268 R CA -0.565 55.545 56.100 0.017 0.000 0.925 268 R CB 1.679 31.990 30.300 0.018 0.000 1.205 268 R HN 0.262 nan 8.270 nan 0.000 0.436 269 R N 2.381 122.890 120.500 0.015 0.000 2.582 269 R HA 0.155 4.495 4.340 -0.000 0.000 0.271 269 R C 0.433 176.741 176.300 0.014 0.000 1.078 269 R CA -0.393 55.716 56.100 0.015 0.000 1.127 269 R CB 0.775 31.081 30.300 0.011 0.000 1.038 269 R HN 0.524 nan 8.270 nan 0.000 0.500 270 R N 1.183 121.691 120.500 0.013 0.000 2.698 270 R HA 0.034 4.374 4.340 -0.000 0.000 0.266 270 R C -0.844 175.463 176.300 0.011 0.000 1.026 270 R CA 0.652 56.758 56.100 0.012 0.000 1.102 270 R CB 0.546 30.852 30.300 0.009 0.000 0.978 270 R HN 0.596 nan 8.270 nan 0.000 0.436 271 S N 0.000 115.706 115.700 0.011 0.000 2.498 271 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 271 S CA 0.000 58.206 58.200 0.010 0.000 1.107 271 S CB 0.000 63.206 63.200 0.010 0.000 0.593 271 S HN 0.000 nan 8.310 nan 0.000 0.517