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 3ofc_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 0.000 177.611 177.584 0.045 0.000 1.274 1 A CA 0.000 52.062 52.037 0.041 0.000 0.836 1 A CB 0.000 19.020 19.000 0.034 0.000 0.831 2 V N 0.415 120.353 119.914 0.040 0.000 2.513 2 V HA 0.942 5.062 4.120 -0.000 0.000 0.299 2 V C -0.727 175.388 176.094 0.035 0.000 1.035 2 V CA -0.564 61.761 62.300 0.041 0.000 0.889 2 V CB 1.326 33.172 31.823 0.037 0.000 0.988 2 V HN 1.259 nan 8.190 nan 0.000 0.440 3 V N 4.591 124.527 119.914 0.036 0.000 2.789 3 V HA 0.581 4.700 4.120 -0.000 0.000 0.311 3 V C -0.209 175.906 176.094 0.034 0.000 1.073 3 V CA -0.937 61.383 62.300 0.032 0.000 0.921 3 V CB 1.996 33.838 31.823 0.031 0.000 1.009 3 V HN 1.039 nan 8.190 nan 0.000 0.426 4 K N 1.804 122.222 120.400 0.030 0.000 2.110 4 K HA 0.697 5.017 4.320 -0.000 0.000 0.263 4 K C -0.883 175.734 176.600 0.027 0.000 0.975 4 K CA -0.388 55.919 56.287 0.033 0.000 0.895 4 K CB 1.267 33.787 32.500 0.032 0.000 1.060 4 K HN 0.701 nan 8.250 nan 0.000 0.448 5 C N 1.758 121.074 119.300 0.027 0.000 2.358 5 C HA 0.342 4.802 4.460 -0.000 0.000 0.342 5 C C 0.259 175.253 174.990 0.006 0.000 1.234 5 C CA -1.241 57.788 59.018 0.019 0.000 1.969 5 C CB 0.235 27.988 27.740 0.023 0.000 2.346 5 C HN 0.709 nan 8.230 nan 0.000 0.525 6 K N 2.747 123.149 120.400 0.003 0.000 2.319 6 K HA 0.151 4.471 4.320 -0.000 0.000 0.265 6 K C -1.994 174.595 176.600 -0.019 0.000 1.000 6 K CA -0.544 55.739 56.287 -0.006 0.000 0.943 6 K CB 0.311 32.810 32.500 -0.003 0.000 0.950 6 K HN 0.489 nan 8.250 nan 0.000 0.485 7 P HA 0.029 nan 4.420 nan 0.000 0.220 7 P C 0.120 177.397 177.300 -0.039 0.000 1.793 7 P CA -0.000 63.066 63.100 -0.056 0.000 0.917 7 P CB -0.638 31.020 31.700 -0.070 0.000 1.755 8 T N -2.773 111.767 114.554 -0.023 0.000 3.228 8 T HA 0.082 4.432 4.350 -0.000 0.000 0.261 8 T C 0.526 175.218 174.700 -0.014 0.000 1.171 8 T CA 0.001 62.093 62.100 -0.014 0.000 1.056 8 T CB -0.915 67.950 68.868 -0.005 0.000 0.938 8 T HN 0.383 nan 8.240 nan 0.000 0.539 9 S N -0.340 115.345 115.700 -0.025 0.000 2.605 9 S HA 0.349 4.819 4.470 -0.000 0.000 0.324 9 S C -3.526 171.050 174.600 -0.041 0.000 0.978 9 S CA -1.600 56.587 58.200 -0.022 0.000 0.864 9 S CB 1.049 64.246 63.200 -0.004 0.000 1.095 9 S HN 0.049 nan 8.310 nan 0.000 0.460 10 P HA 0.343 nan 4.420 nan 0.000 0.265 10 P C 1.190 178.458 177.300 -0.052 0.000 1.193 10 P CA 1.557 64.614 63.100 -0.072 0.000 0.765 10 P CB 0.207 31.880 31.700 -0.046 0.000 0.823 11 G N 2.760 111.518 108.800 -0.069 0.000 2.176 11 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.253 11 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.253 11 G C 0.967 175.857 174.900 -0.017 0.000 0.979 11 G CA 0.379 45.461 45.100 -0.030 0.000 0.641 11 G HN 0.627 nan 8.290 nan 0.000 0.530 12 R N 0.349 120.829 120.500 -0.033 0.000 2.394 12 R HA 0.335 4.675 4.340 -0.000 0.000 0.220 12 R C 2.152 178.422 176.300 -0.050 0.000 0.887 12 R CA 0.933 57.026 56.100 -0.011 0.000 1.034 12 R CB -0.362 29.941 30.300 0.006 0.000 1.179 12 R HN 0.398 nan 8.270 nan 0.000 0.561 13 R N -0.785 119.632 120.500 -0.139 0.000 2.127 13 R HA -0.136 4.203 4.340 -0.000 0.000 0.238 13 R C 0.479 176.630 176.300 -0.249 0.000 1.134 13 R CA 2.161 58.114 56.100 -0.246 0.000 0.975 13 R CB -0.261 29.785 30.300 -0.424 0.000 0.865 13 R HN 0.446 nan 8.270 nan 0.000 0.447 14 H N -0.876 118.194 119.070 -0.000 0.000 2.652 14 H HA 0.245 4.801 4.556 -0.000 0.000 0.274 14 H C -0.285 175.043 175.328 -0.002 0.000 1.021 14 H CA -0.554 55.491 56.048 -0.004 0.000 1.187 14 H CB 0.978 30.732 29.762 -0.013 0.000 1.505 14 H HN -0.079 nan 8.280 nan 0.000 0.530 15 V N 2.129 122.095 119.914 0.086 0.000 2.655 15 V HA -0.005 4.115 4.120 -0.000 0.000 0.300 15 V C 0.256 176.387 176.094 0.062 0.000 1.044 15 V CA 0.043 62.383 62.300 0.067 0.000 1.095 15 V CB 1.316 33.174 31.823 0.058 0.000 0.952 15 V HN 0.040 nan 8.190 nan 0.000 0.485 16 V N 5.762 125.710 119.914 0.056 0.000 2.398 16 V HA 0.305 4.425 4.120 -0.000 0.000 0.282 16 V C 0.241 176.367 176.094 0.053 0.000 1.014 16 V CA -1.036 61.293 62.300 0.048 0.000 0.838 16 V CB 1.266 33.111 31.823 0.037 0.000 1.018 16 V HN 0.794 nan 8.190 nan 0.000 0.432 17 K N 2.080 122.516 120.400 0.059 0.000 2.319 17 K HA 0.353 4.673 4.320 -0.000 0.000 0.265 17 K C -0.190 176.450 176.600 0.068 0.000 1.000 17 K CA -0.117 56.212 56.287 0.070 0.000 0.943 17 K CB 2.269 34.807 32.500 0.063 0.000 0.950 17 K HN 0.454 nan 8.250 nan 0.000 0.485 18 V N 3.210 123.175 119.914 0.086 0.000 2.304 18 V HA 0.249 4.368 4.120 -0.000 0.000 0.278 18 V C -0.810 175.341 176.094 0.094 0.000 1.018 18 V CA -0.691 61.663 62.300 0.089 0.000 0.814 18 V CB 1.084 32.975 31.823 0.113 0.000 1.021 18 V HN 0.452 nan 8.190 nan 0.000 0.440 19 V N 3.698 123.655 119.914 0.071 0.000 2.417 19 V HA 0.635 4.755 4.120 -0.000 0.000 0.291 19 V C -0.306 175.823 176.094 0.058 0.000 1.024 19 V CA -0.553 61.784 62.300 0.061 0.000 0.861 19 V CB 1.446 33.294 31.823 0.041 0.000 0.985 19 V HN 0.916 nan 8.190 nan 0.000 0.436 20 N N 5.837 124.576 118.700 0.064 0.000 2.569 20 N HA 0.470 5.210 4.740 -0.000 0.000 0.254 20 N C -1.470 174.070 175.510 0.049 0.000 1.004 20 N CA -1.702 51.385 53.050 0.062 0.000 0.904 20 N CB 2.274 40.809 38.487 0.081 0.000 1.165 20 N HN 0.549 nan 8.380 nan 0.000 0.513 21 P HA -0.257 nan 4.420 nan 0.000 0.215 21 P C 0.400 177.718 177.300 0.031 0.000 1.163 21 P CA 1.568 64.682 63.100 0.024 0.000 0.894 21 P CB 0.020 31.732 31.700 0.020 0.000 0.791 22 E N -0.680 119.543 120.200 0.038 0.000 2.428 22 E HA 0.022 4.372 4.350 -0.000 0.000 0.199 22 E C 0.401 177.038 176.600 0.062 0.000 1.172 22 E CA -0.045 56.381 56.400 0.043 0.000 0.941 22 E CB -0.442 29.281 29.700 0.038 0.000 1.001 22 E HN 0.173 nan 8.360 nan 0.000 0.501 23 L N 1.857 123.122 121.223 0.070 0.000 2.343 23 L HA 0.259 4.599 4.340 -0.000 0.000 0.275 23 L C 0.599 177.536 176.870 0.111 0.000 1.056 23 L CA -0.618 54.284 54.840 0.103 0.000 0.804 23 L CB 1.021 43.148 42.059 0.112 0.000 1.203 23 L HN 0.312 nan 8.230 nan 0.000 0.440 24 H N 3.255 122.356 119.070 0.052 0.000 2.765 24 H HA 0.105 4.661 4.556 -0.000 0.000 0.385 24 H C -0.567 174.777 175.328 0.027 0.000 1.562 24 H CA 0.638 56.710 56.048 0.041 0.000 1.473 24 H CB 0.625 30.422 29.762 0.058 0.000 1.536 24 H HN 0.368 nan 8.280 nan 0.000 0.610 25 K N 1.284 121.192 120.400 -0.821 0.000 2.545 25 K HA 0.466 4.786 4.320 -0.000 0.000 0.252 25 K C -0.270 176.091 176.600 -0.397 0.000 0.948 25 K CA -0.100 55.916 56.287 -0.451 0.000 0.827 25 K CB 1.923 34.226 32.500 -0.327 0.000 1.128 25 K HN 1.038 nan 8.250 nan 0.000 0.429 26 G N 2.425 111.157 108.800 -0.114 0.000 2.568 26 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.222 26 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.222 26 G C -1.027 173.950 174.900 0.127 0.000 1.321 26 G CA -0.873 44.223 45.100 -0.007 0.000 0.893 26 G HN 0.424 nan 8.290 nan 0.000 0.569 27 K N 2.414 122.888 120.400 0.122 0.000 2.524 27 K HA 0.301 4.621 4.320 -0.000 0.000 0.279 27 K C -0.998 175.722 176.600 0.201 0.000 0.993 27 K CA 0.220 56.586 56.287 0.133 0.000 1.030 27 K CB 0.315 32.873 32.500 0.098 0.000 0.891 27 K HN 0.468 nan 8.250 nan 0.000 0.488 28 P HA -0.026 nan 4.420 nan 0.000 0.306 28 P C -0.534 176.908 177.300 0.236 0.000 1.301 28 P CA -0.236 62.987 63.100 0.205 0.000 0.744 28 P CB 0.293 32.099 31.700 0.177 0.000 1.400 29 F N -0.149 119.881 119.950 0.133 0.000 2.334 29 F HA 0.474 5.001 4.527 -0.001 0.000 0.365 29 F C 1.356 177.197 175.800 0.068 0.000 1.124 29 F CA -0.854 57.174 58.000 0.048 0.000 1.166 29 F CB -0.382 38.580 39.000 -0.062 0.000 1.355 29 F HN 0.412 nan 8.300 nan 0.000 0.532 30 A N 7.611 130.283 122.820 -0.247 0.000 1.893 30 A HA -0.240 4.080 4.320 -0.000 0.000 0.222 30 A C -0.377 177.007 177.584 -0.333 0.000 1.309 30 A CA 2.308 54.203 52.037 -0.237 0.000 0.681 30 A CB -2.279 16.607 19.000 -0.190 0.000 0.842 30 A HN 0.655 nan 8.150 nan 0.000 0.468 31 P HA -0.119 nan 4.420 nan 0.000 0.218 31 P C 0.910 178.085 177.300 -0.208 0.000 1.146 31 P CA 1.003 63.854 63.100 -0.415 0.000 0.813 31 P CB -0.209 31.161 31.700 -0.550 0.000 0.778 32 L N -1.062 120.078 121.223 -0.138 0.000 2.737 32 L HA 0.198 4.538 4.340 -0.000 0.000 0.236 32 L C 0.912 177.842 176.870 0.099 0.000 1.219 32 L CA -0.128 54.783 54.840 0.119 0.000 1.021 32 L CB -0.454 41.848 42.059 0.405 0.000 1.291 32 L HN -0.028 nan 8.230 nan 0.000 0.470 33 L N 0.072 121.312 121.223 0.029 0.000 2.304 33 L HA 0.537 4.877 4.340 -0.000 0.000 0.268 33 L C -0.230 176.677 176.870 0.062 0.000 1.010 33 L CA -0.521 54.339 54.840 0.033 0.000 0.813 33 L CB 2.057 44.132 42.059 0.026 0.000 1.315 33 L HN 0.147 nan 8.230 nan 0.000 0.445 34 E N -0.437 119.831 120.200 0.114 0.000 2.429 34 E HA 0.340 4.690 4.350 -0.000 0.000 0.280 34 E C -1.636 175.035 176.600 0.119 0.000 1.068 34 E CA -1.111 55.358 56.400 0.116 0.000 0.837 34 E CB 1.439 31.220 29.700 0.135 0.000 1.357 34 E HN 0.234 nan 8.360 nan 0.000 0.455 35 K N 0.203 120.647 120.400 0.073 0.000 2.274 35 K HA 0.052 4.372 4.320 -0.000 0.000 0.255 35 K C -0.015 176.608 176.600 0.038 0.000 1.005 35 K CA 0.431 56.749 56.287 0.051 0.000 0.864 35 K CB 0.213 32.731 32.500 0.029 0.000 1.013 35 K HN 0.463 nan 8.250 nan 0.000 0.519 36 N N -1.056 117.655 118.700 0.018 0.000 3.296 36 N HA -0.046 4.694 4.740 -0.000 0.000 0.266 36 N C -1.290 174.210 175.510 -0.015 0.000 0.984 36 N CA 0.461 53.497 53.050 -0.022 0.000 1.228 36 N CB 0.464 38.949 38.487 -0.003 0.000 1.239 36 N HN 0.521 nan 8.380 nan 0.000 1.043 37 S N 0.972 116.677 115.700 0.008 0.000 2.935 37 S HA -0.112 4.357 4.470 -0.000 0.000 0.851 37 S C -0.657 173.947 174.600 0.006 0.000 0.902 37 S CA 0.083 58.289 58.200 0.010 0.000 1.428 37 S CB -0.659 62.544 63.200 0.005 0.000 1.024 37 S HN 0.298 nan 8.310 nan 0.000 0.334 38 K N 2.833 123.244 120.400 0.018 0.000 2.120 38 K HA 0.458 4.778 4.320 -0.000 0.000 0.245 38 K C 1.480 178.088 176.600 0.015 0.000 1.024 38 K CA -0.095 56.205 56.287 0.021 0.000 0.906 38 K CB 0.436 32.957 32.500 0.036 0.000 1.051 38 K HN 0.784 nan 8.250 nan 0.000 0.491 39 S N -1.211 114.499 115.700 0.016 0.000 2.549 39 S HA 0.144 4.614 4.470 -0.000 0.000 0.225 39 S C 1.459 176.068 174.600 0.016 0.000 1.039 39 S CA 0.256 58.463 58.200 0.011 0.000 0.942 39 S CB 0.289 63.493 63.200 0.007 0.000 0.881 39 S HN 0.964 nan 8.310 nan 0.000 0.503 40 G N 1.620 110.434 108.800 0.023 0.000 2.228 40 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.270 40 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.270 40 G C 1.284 176.197 174.900 0.023 0.000 0.976 40 G CA 0.655 45.770 45.100 0.025 0.000 0.636 40 G HN 1.974 nan 8.290 nan 0.000 0.542 41 G N -1.484 107.328 108.800 0.020 0.000 2.132 41 G HA2 -0.160 3.799 3.960 -0.000 0.000 0.228 41 G HA3 -0.160 3.799 3.960 -0.000 0.000 0.228 41 G C 0.189 175.095 174.900 0.011 0.000 1.000 41 G CA 1.011 46.121 45.100 0.017 0.000 0.693 41 G HN 1.012 nan 8.290 nan 0.000 0.515 42 R N -0.299 120.206 120.500 0.009 0.000 2.720 42 R HA 0.566 4.906 4.340 -0.000 0.000 0.272 42 R C 0.429 176.731 176.300 0.004 0.000 0.991 42 R CA -0.692 55.412 56.100 0.008 0.000 1.010 42 R CB 0.899 31.204 30.300 0.009 0.000 1.141 42 R HN 0.266 nan 8.270 nan 0.000 0.494 43 N N 0.338 119.040 118.700 0.003 0.000 2.413 43 N HA -0.032 4.708 4.740 -0.000 0.000 0.266 43 N C 0.642 176.151 175.510 -0.001 0.000 1.238 43 N CA -0.539 52.510 53.050 -0.000 0.000 0.972 43 N CB 0.637 39.124 38.487 -0.000 0.000 1.210 43 N HN 0.633 nan 8.380 nan 0.000 0.547 44 N N 0.797 119.496 118.700 -0.003 0.000 2.585 44 N HA -0.137 4.603 4.740 -0.000 0.000 0.188 44 N C -0.075 175.435 175.510 -0.000 0.000 1.102 44 N CA 1.194 54.243 53.050 -0.002 0.000 0.920 44 N CB -0.291 38.194 38.487 -0.004 0.000 0.963 44 N HN 0.410 nan 8.380 nan 0.000 0.447 45 N N -0.478 118.222 118.700 0.000 0.000 2.280 45 N HA 0.162 4.902 4.740 -0.000 0.000 0.192 45 N C 0.880 176.392 175.510 0.005 0.000 1.109 45 N CA 0.728 53.779 53.050 0.002 0.000 0.855 45 N CB 0.388 38.877 38.487 0.003 0.000 0.974 45 N HN 0.494 nan 8.380 nan 0.000 0.482 46 G N 0.481 109.284 108.800 0.005 0.000 2.179 46 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.260 46 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.260 46 G C 0.079 174.985 174.900 0.009 0.000 0.977 46 G CA -0.102 45.001 45.100 0.006 0.000 0.641 46 G HN 0.162 nan 8.290 nan 0.000 0.533 47 R N 0.149 120.655 120.500 0.010 0.000 2.312 47 R HA 0.511 4.851 4.340 -0.000 0.000 0.311 47 R C 0.950 177.261 176.300 0.017 0.000 1.004 47 R CA -1.048 55.061 56.100 0.016 0.000 0.902 47 R CB 0.729 31.041 30.300 0.019 0.000 1.073 47 R HN 0.346 nan 8.270 nan 0.000 0.457 48 I N 1.733 122.315 120.570 0.020 0.000 2.821 48 I HA -0.187 3.983 4.170 -0.000 0.000 0.294 48 I C 1.341 177.477 176.117 0.031 0.000 1.210 48 I CA 1.051 62.363 61.300 0.019 0.000 1.430 48 I CB 0.326 38.335 38.000 0.014 0.000 1.356 48 I HN 0.595 nan 8.210 nan 0.000 0.563 49 T N 3.027 117.593 114.554 0.021 0.000 3.057 49 T HA 0.086 4.436 4.350 -0.000 0.000 0.254 49 T C 0.418 175.123 174.700 0.008 0.000 0.965 49 T CA 0.436 62.544 62.100 0.013 0.000 0.978 49 T CB 0.542 69.409 68.868 -0.002 0.000 1.169 49 T HN 0.597 nan 8.240 nan 0.000 0.489 50 T N 2.658 117.218 114.554 0.010 0.000 2.812 50 T HA 0.558 4.908 4.350 -0.000 0.000 0.282 50 T C -0.215 174.482 174.700 -0.004 0.000 0.990 50 T CA -0.592 61.517 62.100 0.016 0.000 0.960 50 T CB 2.280 71.162 68.868 0.023 0.000 0.948 50 T HN 0.068 nan 8.240 nan 0.000 0.438 51 R N 0.804 121.267 120.500 -0.062 0.000 2.822 51 R HA 0.319 4.659 4.340 -0.000 0.000 0.277 51 R C 0.617 176.794 176.300 -0.205 0.000 1.102 51 R CA 0.250 56.178 56.100 -0.287 0.000 1.207 51 R CB 0.046 29.939 30.300 -0.679 0.000 1.139 51 R HN 0.964 nan 8.270 nan 0.000 0.557 52 H N -2.528 116.573 119.070 0.052 0.000 3.882 52 H HA -0.186 4.370 4.556 -0.000 0.000 0.165 52 H C -0.562 174.788 175.328 0.037 0.000 0.896 52 H CA 0.732 56.804 56.048 0.040 0.000 1.243 52 H CB -1.302 28.485 29.762 0.041 0.000 0.958 52 H HN 0.317 nan 8.280 nan 0.000 0.400 53 I N 1.040 121.676 120.570 0.110 0.000 2.359 53 I HA 0.568 4.738 4.170 -0.000 0.000 0.294 53 I C 0.750 176.905 176.117 0.063 0.000 0.987 53 I CA 0.607 61.958 61.300 0.085 0.000 1.225 53 I CB 1.892 39.931 38.000 0.066 0.000 1.366 53 I HN 0.372 nan 8.210 nan 0.000 0.466 54 G N 3.150 111.990 108.800 0.066 0.000 2.368 54 G HA2 0.490 4.450 3.960 -0.000 0.000 0.301 54 G HA3 0.490 4.450 3.960 -0.000 0.000 0.301 54 G C -0.508 174.431 174.900 0.065 0.000 1.640 54 G CA -0.109 45.025 45.100 0.057 0.000 0.941 54 G HN 1.114 nan 8.290 nan 0.000 0.695 55 G N -0.250 108.587 108.800 0.061 0.000 2.598 55 G HA2 0.466 4.426 3.960 -0.000 0.000 0.244 55 G HA3 0.466 4.426 3.960 -0.000 0.000 0.244 55 G C 1.448 176.405 174.900 0.095 0.000 1.302 55 G CA 1.457 46.598 45.100 0.069 0.000 0.903 55 G HN 3.162 nan 8.290 nan 0.000 0.575 56 G N -2.168 106.706 108.800 0.124 0.000 2.722 56 G HA2 0.283 4.243 3.960 -0.000 0.000 0.686 56 G HA3 0.283 4.243 3.960 -0.000 0.000 0.686 56 G C 0.117 175.118 174.900 0.169 0.000 1.282 56 G CA 0.744 45.953 45.100 0.182 0.000 0.817 56 G HN 2.075 nan 8.290 nan 0.000 0.605 57 H N 0.983 120.124 119.070 0.118 0.000 2.901 57 H HA -0.003 4.552 4.556 -0.001 0.000 0.392 57 H C 1.833 177.197 175.328 0.059 0.000 1.610 57 H CA 1.325 57.411 56.048 0.063 0.000 1.459 57 H CB 0.658 30.443 29.762 0.038 0.000 1.478 57 H HN 0.712 nan 8.280 nan 0.000 0.585 58 K N 0.039 120.734 120.400 0.491 0.000 2.067 58 K HA -0.025 4.294 4.320 -0.000 0.000 0.203 58 K C -0.322 176.390 176.600 0.186 0.000 1.048 58 K CA 0.997 57.433 56.287 0.249 0.000 0.954 58 K CB 0.180 32.797 32.500 0.195 0.000 0.737 58 K HN 0.711 nan 8.250 nan 0.000 0.444 59 Q N -0.294 119.616 119.800 0.183 0.000 2.667 59 Q HA -0.156 4.183 4.340 -0.000 0.000 0.210 59 Q C -1.323 174.744 176.000 0.111 0.000 1.417 59 Q CA 0.490 56.367 55.803 0.123 0.000 0.607 59 Q CB -1.568 27.244 28.738 0.123 0.000 0.739 59 Q HN 0.473 nan 8.270 nan 0.000 0.315 60 A N 3.336 126.218 122.820 0.103 0.000 2.306 60 A HA 0.672 4.992 4.320 -0.000 0.000 0.330 60 A C -1.167 176.510 177.584 0.155 0.000 1.146 60 A CA -0.472 51.632 52.037 0.111 0.000 0.827 60 A CB 0.863 19.911 19.000 0.080 0.000 1.178 60 A HN 0.571 nan 8.150 nan 0.000 0.490 61 Y N 2.257 122.557 120.300 0.000 0.000 2.327 61 Y HA 0.406 4.956 4.550 -0.000 0.000 0.336 61 Y C 0.346 176.218 175.900 -0.047 0.000 1.035 61 Y CA -0.915 57.173 58.100 -0.020 0.000 1.165 61 Y CB 0.671 39.129 38.460 -0.003 0.000 1.181 61 Y HN 0.611 nan 8.280 nan 0.000 0.494 62 R N 6.622 126.807 120.500 -0.525 0.000 2.349 62 R HA 0.196 4.536 4.340 -0.000 0.000 0.299 62 R C 0.679 176.452 176.300 -0.878 0.000 1.027 62 R CA -0.494 55.234 56.100 -0.619 0.000 0.958 62 R CB 1.053 30.855 30.300 -0.830 0.000 1.047 62 R HN 0.806 nan 8.270 nan 0.000 0.468 63 I N 0.941 121.256 120.570 -0.426 0.000 2.090 63 I HA -0.185 3.984 4.170 -0.000 0.000 0.236 63 I C 0.586 176.488 176.117 -0.358 0.000 1.064 63 I CA 1.116 62.230 61.300 -0.310 0.000 1.324 63 I CB -0.230 37.754 38.000 -0.027 0.000 1.044 63 I HN 0.344 nan 8.210 nan 0.000 0.399 64 V N 2.663 122.442 119.914 -0.225 0.000 3.906 64 V HA -0.156 3.963 4.120 -0.000 0.000 0.429 64 V C 0.073 175.882 176.094 -0.474 0.000 0.673 64 V CA -0.239 61.826 62.300 -0.392 0.000 1.832 64 V CB -1.521 29.861 31.823 -0.736 0.000 2.254 64 V HN 0.593 nan 8.190 nan 0.000 0.488 65 D N 3.524 123.807 120.400 -0.195 0.000 2.479 65 D HA 0.059 4.698 4.640 -0.000 0.000 0.257 65 D C 0.641 176.862 176.300 -0.131 0.000 1.230 65 D CA 0.663 54.605 54.000 -0.097 0.000 0.912 65 D CB 0.226 41.035 40.800 0.015 0.000 1.130 65 D HN 0.482 nan 8.370 nan 0.000 0.515 66 F N 2.414 122.399 119.950 0.058 0.000 2.453 66 F HA 0.076 4.603 4.527 -0.000 0.000 0.284 66 F C 2.359 178.188 175.800 0.048 0.000 1.065 66 F CA -0.280 57.751 58.000 0.052 0.000 1.411 66 F CB 0.285 39.313 39.000 0.046 0.000 1.131 66 F HN 0.233 nan 8.300 nan 0.000 0.582 67 K N 0.333 120.870 120.400 0.228 0.000 2.032 67 K HA -0.115 4.205 4.320 -0.000 0.000 0.209 67 K C 0.061 176.726 176.600 0.108 0.000 1.048 67 K CA 1.025 57.394 56.287 0.136 0.000 0.927 67 K CB -0.078 32.479 32.500 0.094 0.000 0.712 67 K HN -0.016 nan 8.250 nan 0.000 0.441 68 R N 1.335 121.894 120.500 0.098 0.000 2.920 68 R HA -0.094 4.246 4.340 -0.000 0.000 0.282 68 R C -0.534 175.800 176.300 0.056 0.000 0.954 68 R CA 0.185 56.337 56.100 0.088 0.000 0.659 68 R CB -1.891 28.471 30.300 0.103 0.000 1.559 68 R HN 0.455 nan 8.270 nan 0.000 0.443 69 N N 1.879 120.594 118.700 0.024 0.000 1.785 69 N HA 0.136 4.876 4.740 -0.000 0.000 0.230 69 N C -0.009 175.476 175.510 -0.042 0.000 1.188 69 N CA -0.412 52.634 53.050 -0.008 0.000 0.977 69 N CB -0.032 38.441 38.487 -0.023 0.000 1.309 69 N HN 0.140 nan 8.380 nan 0.000 0.396 70 K N 1.843 122.168 120.400 -0.125 0.000 3.777 70 K HA -0.151 4.169 4.320 -0.000 0.000 0.276 70 K C -1.269 175.287 176.600 -0.075 0.000 0.877 70 K CA 0.667 56.817 56.287 -0.230 0.000 0.724 70 K CB -1.582 30.541 32.500 -0.628 0.000 1.589 70 K HN 0.464 nan 8.250 nan 0.000 0.444 71 D N -0.023 120.353 120.400 -0.039 0.000 2.304 71 D HA 0.394 5.034 4.640 -0.000 0.000 0.250 71 D C 1.505 177.808 176.300 0.005 0.000 1.107 71 D CA 1.134 55.134 54.000 0.000 0.000 0.885 71 D CB 0.954 41.753 40.800 -0.003 0.000 1.192 71 D HN 0.410 nan 8.370 nan 0.000 0.436 72 G N 2.036 110.852 108.800 0.026 0.000 2.498 72 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.229 72 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.229 72 G C 0.446 175.373 174.900 0.046 0.000 1.156 72 G CA -0.027 45.089 45.100 0.026 0.000 0.680 72 G HN 0.546 nan 8.290 nan 0.000 0.512 73 I N 3.067 123.670 120.570 0.054 0.000 2.668 73 I HA 0.265 4.435 4.170 -0.000 0.000 0.285 73 I C -2.048 174.201 176.117 0.221 0.000 1.168 73 I CA -0.968 60.400 61.300 0.113 0.000 1.424 73 I CB 0.190 38.228 38.000 0.064 0.000 1.377 73 I HN 0.069 nan 8.210 nan 0.000 0.560 74 P HA 0.630 nan 4.420 nan 0.000 0.285 74 P C -1.087 176.198 177.300 -0.024 0.000 1.280 74 P CA -0.518 62.628 63.100 0.077 0.000 0.862 74 P CB 1.805 33.514 31.700 0.015 0.000 1.153 75 A N 0.236 122.898 122.820 -0.264 0.000 2.566 75 A HA 0.592 4.911 4.320 -0.000 0.000 0.292 75 A C -0.028 177.380 177.584 -0.294 0.000 1.112 75 A CA -0.455 51.299 52.037 -0.472 0.000 0.707 75 A CB 1.139 19.414 19.000 -1.209 0.000 1.302 75 A HN 0.390 nan 8.150 nan 0.000 0.409 76 V N -0.409 119.355 119.914 -0.250 0.000 3.276 76 V HA 0.466 4.586 4.120 -0.000 0.000 0.319 76 V C 0.607 176.609 176.094 -0.153 0.000 1.427 76 V CA 0.459 62.661 62.300 -0.164 0.000 1.102 76 V CB -0.471 31.282 31.823 -0.118 0.000 1.020 76 V HN 2.488 nan 8.190 nan 0.000 0.456 77 V N 0.482 120.281 119.914 -0.192 0.000 5.384 77 V HA -0.271 3.848 4.120 -0.000 0.000 0.326 77 V C 1.194 177.208 176.094 -0.132 0.000 0.689 77 V CA 1.542 63.748 62.300 -0.157 0.000 1.241 77 V CB -1.514 30.243 31.823 -0.110 0.000 1.471 77 V HN 0.818 nan 8.190 nan 0.000 0.451 78 E N 5.606 125.706 120.200 -0.166 0.000 2.012 78 E HA -0.109 4.241 4.350 -0.000 0.000 0.197 78 E C 1.088 177.628 176.600 -0.101 0.000 1.007 78 E CA 2.129 58.441 56.400 -0.147 0.000 0.816 78 E CB 0.130 29.704 29.700 -0.210 0.000 0.762 78 E HN 1.036 nan 8.360 nan 0.000 0.451 79 R N -0.579 119.858 120.500 -0.106 0.000 2.810 79 R HA 0.613 4.953 4.340 -0.000 0.000 0.266 79 R C -1.084 175.211 176.300 -0.009 0.000 1.061 79 R CA -0.804 55.271 56.100 -0.042 0.000 0.943 79 R CB 0.894 31.170 30.300 -0.040 0.000 1.237 79 R HN -0.108 nan 8.270 nan 0.000 0.459 80 L N 1.172 122.422 121.223 0.044 0.000 2.325 80 L HA 0.517 4.856 4.340 -0.000 0.000 0.281 80 L C -0.507 176.434 176.870 0.118 0.000 1.004 80 L CA -0.727 54.154 54.840 0.069 0.000 0.823 80 L CB 1.782 43.877 42.059 0.060 0.000 1.236 80 L HN 0.625 nan 8.230 nan 0.000 0.415 81 E N 1.316 121.592 120.200 0.127 0.000 2.243 81 E HA 0.326 4.676 4.350 -0.000 0.000 0.260 81 E C -1.458 175.228 176.600 0.143 0.000 0.985 81 E CA -0.908 55.594 56.400 0.169 0.000 0.858 81 E CB 2.075 31.877 29.700 0.171 0.000 1.210 81 E HN 0.382 nan 8.360 nan 0.000 0.411 82 Y N 1.555 121.872 120.300 0.028 0.000 2.336 82 Y HA 0.155 4.705 4.550 0.000 0.000 0.335 82 Y C -0.689 175.185 175.900 -0.044 0.000 1.046 82 Y CA -0.412 57.685 58.100 -0.005 0.000 1.198 82 Y CB 0.787 39.249 38.460 0.004 0.000 1.182 82 Y HN 0.354 nan 8.280 nan 0.000 0.502 83 D N 8.176 128.417 120.400 -0.265 0.000 2.303 83 D HA 0.312 4.952 4.640 -0.000 0.000 0.236 83 D C -2.166 173.945 176.300 -0.314 0.000 1.068 83 D CA -2.670 51.202 54.000 -0.213 0.000 0.830 83 D CB 2.187 42.844 40.800 -0.238 0.000 1.109 83 D HN 0.333 nan 8.370 nan 0.000 0.496 84 P HA -0.034 nan 4.420 nan 0.000 0.221 84 P C 0.057 177.358 177.300 0.002 0.000 1.150 84 P CA 0.702 63.847 63.100 0.075 0.000 0.800 84 P CB 0.245 32.052 31.700 0.179 0.000 0.787 85 N N 0.080 118.785 118.700 0.009 0.000 2.362 85 N HA 0.031 4.771 4.740 -0.000 0.000 0.204 85 N C 0.385 175.910 175.510 0.026 0.000 1.166 85 N CA 0.096 53.186 53.050 0.067 0.000 0.831 85 N CB -0.275 38.330 38.487 0.197 0.000 1.008 85 N HN 0.331 nan 8.380 nan 0.000 0.472 86 R N -2.746 117.714 120.500 -0.067 0.000 2.753 86 R HA 0.269 4.608 4.340 -0.000 0.000 0.272 86 R C -0.083 176.090 176.300 -0.211 0.000 1.034 86 R CA -0.552 55.493 56.100 -0.092 0.000 0.869 86 R CB 0.165 30.436 30.300 -0.048 0.000 1.264 86 R HN -0.024 nan 8.270 nan 0.000 0.481 87 S N 0.392 115.943 115.700 -0.248 0.000 2.414 87 S HA 0.097 4.567 4.470 -0.000 0.000 0.227 87 S C 1.218 175.596 174.600 -0.371 0.000 1.022 87 S CA 0.304 58.221 58.200 -0.471 0.000 0.958 87 S CB -0.158 62.632 63.200 -0.683 0.000 0.797 87 S HN 0.805 nan 8.310 nan 0.000 0.493 88 A N 1.968 124.650 122.820 -0.229 0.000 2.475 88 A HA 0.321 4.641 4.320 -0.000 0.000 0.239 88 A C 0.388 177.869 177.584 -0.171 0.000 1.087 88 A CA -0.078 51.863 52.037 -0.160 0.000 0.779 88 A CB -0.258 18.688 19.000 -0.089 0.000 1.036 88 A HN 0.675 nan 8.150 nan 0.000 0.506 89 N N -1.065 117.569 118.700 -0.110 0.000 2.518 89 N HA 0.608 5.347 4.740 -0.000 0.000 0.284 89 N C -1.211 174.270 175.510 -0.049 0.000 1.230 89 N CA -0.786 52.212 53.050 -0.088 0.000 0.941 89 N CB 0.845 39.311 38.487 -0.034 0.000 1.219 89 N HN 0.424 nan 8.380 nan 0.000 0.560 90 I N 0.733 121.289 120.570 -0.022 0.000 2.689 90 I HA 0.437 4.607 4.170 -0.000 0.000 0.299 90 I C -0.642 175.521 176.117 0.076 0.000 1.059 90 I CA -0.879 60.425 61.300 0.006 0.000 1.055 90 I CB 1.528 39.483 38.000 -0.075 0.000 1.243 90 I HN 0.519 nan 8.210 nan 0.000 0.425 91 A N 5.906 128.787 122.820 0.102 0.000 2.291 91 A HA 0.629 4.949 4.320 -0.000 0.000 0.311 91 A C -0.909 176.698 177.584 0.039 0.000 1.224 91 A CA -0.509 51.563 52.037 0.058 0.000 0.821 91 A CB 0.814 19.820 19.000 0.009 0.000 1.172 91 A HN 0.554 nan 8.150 nan 0.000 0.494 92 L N 3.742 124.928 121.223 -0.062 0.000 2.380 92 L HA 0.461 4.801 4.340 -0.000 0.000 0.273 92 L C 0.537 177.237 176.870 -0.283 0.000 1.138 92 L CA 0.677 55.314 54.840 -0.339 0.000 0.832 92 L CB 1.455 43.273 42.059 -0.403 0.000 1.124 92 L HN 0.487 nan 8.230 nan 0.000 0.454 93 V N 4.564 124.274 119.914 -0.341 0.000 3.161 93 V HA 0.361 4.481 4.120 -0.000 0.000 0.221 93 V C -0.410 175.488 176.094 -0.327 0.000 1.296 93 V CA 0.240 62.361 62.300 -0.298 0.000 1.306 93 V CB 0.469 32.116 31.823 -0.293 0.000 1.171 93 V HN 0.828 nan 8.190 nan 0.000 0.513 94 L N 0.553 121.586 121.223 -0.318 0.000 2.445 94 L HA -0.171 4.169 4.340 -0.000 0.000 0.598 94 L C -1.522 175.199 176.870 -0.249 0.000 1.000 94 L CA 0.451 55.154 54.840 -0.230 0.000 1.297 94 L CB -1.183 40.749 42.059 -0.211 0.000 1.925 94 L HN 0.360 nan 8.230 nan 0.000 0.950 95 Y N 5.108 125.354 120.300 -0.091 0.000 2.354 95 Y HA 0.409 4.958 4.550 -0.000 0.000 0.322 95 Y C 1.586 177.455 175.900 -0.051 0.000 1.253 95 Y CA -0.427 57.636 58.100 -0.062 0.000 1.272 95 Y CB 0.781 39.211 38.460 -0.050 0.000 1.255 95 Y HN 0.487 nan 8.280 nan 0.000 0.500 96 K N 0.829 121.305 120.400 0.126 0.000 2.280 96 K HA -0.138 4.181 4.320 -0.000 0.000 0.202 96 K C 0.571 177.201 176.600 0.050 0.000 1.047 96 K CA 1.353 57.674 56.287 0.057 0.000 0.942 96 K CB -0.375 32.151 32.500 0.044 0.000 0.739 96 K HN 0.786 nan 8.250 nan 0.000 0.457 97 D N -1.075 119.366 120.400 0.069 0.000 2.325 97 D HA 0.077 4.717 4.640 -0.000 0.000 0.225 97 D C 0.824 177.143 176.300 0.033 0.000 1.096 97 D CA 0.444 54.465 54.000 0.034 0.000 0.844 97 D CB -0.152 40.656 40.800 0.013 0.000 0.925 97 D HN 0.141 nan 8.370 nan 0.000 0.513 98 G N 0.270 109.098 108.800 0.046 0.000 2.182 98 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.248 98 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.248 98 G C -0.281 174.644 174.900 0.041 0.000 1.042 98 G CA 0.071 45.190 45.100 0.031 0.000 0.775 98 G HN 0.543 nan 8.290 nan 0.000 0.501 99 E N 0.320 120.564 120.200 0.073 0.000 2.176 99 E HA 0.486 4.836 4.350 -0.000 0.000 0.267 99 E C 0.542 177.214 176.600 0.120 0.000 0.893 99 E CA -0.975 55.469 56.400 0.073 0.000 0.761 99 E CB 0.830 30.544 29.700 0.023 0.000 1.133 99 E HN 0.400 nan 8.360 nan 0.000 0.409 100 R N 3.416 123.937 120.500 0.034 0.000 2.573 100 R HA 0.598 4.938 4.340 -0.000 0.000 0.272 100 R C 0.105 176.390 176.300 -0.025 0.000 1.009 100 R CA -0.681 55.363 56.100 -0.094 0.000 1.059 100 R CB 1.418 31.444 30.300 -0.457 0.000 1.112 100 R HN 0.499 nan 8.270 nan 0.000 0.517 101 R N 0.535 120.978 120.500 -0.095 0.000 2.739 101 R HA 0.299 4.638 4.340 -0.000 0.000 0.271 101 R C -1.435 174.750 176.300 -0.192 0.000 1.010 101 R CA -0.896 55.174 56.100 -0.050 0.000 0.897 101 R CB 1.606 31.990 30.300 0.139 0.000 1.236 101 R HN 0.428 nan 8.270 nan 0.000 0.466 102 Y N 1.039 121.312 120.300 -0.044 0.000 2.326 102 Y HA 0.378 4.928 4.550 -0.001 0.000 0.337 102 Y C 0.164 175.992 175.900 -0.121 0.000 1.023 102 Y CA -0.245 57.796 58.100 -0.099 0.000 1.143 102 Y CB 0.839 39.218 38.460 -0.135 0.000 1.183 102 Y HN 0.345 nan 8.280 nan 0.000 0.485 103 I N 2.411 123.028 120.570 0.078 0.000 2.982 103 I HA 0.214 4.384 4.170 -0.000 0.000 0.312 103 I C 0.442 176.577 176.117 0.030 0.000 1.041 103 I CA -0.534 60.784 61.300 0.029 0.000 1.053 103 I CB 1.179 39.196 38.000 0.030 0.000 1.248 103 I HN 0.474 nan 8.210 nan 0.000 0.471 104 L N 3.468 124.728 121.223 0.060 0.000 1.855 104 L HA 0.308 4.648 4.340 -0.000 0.000 0.232 104 L C 0.219 177.129 176.870 0.067 0.000 1.090 104 L CA 1.642 56.527 54.840 0.076 0.000 0.843 104 L CB -0.753 41.399 42.059 0.154 0.000 0.895 104 L HN 0.782 nan 8.230 nan 0.000 0.431 105 A N -1.720 121.167 122.820 0.112 0.000 1.610 105 A HA 0.381 4.701 4.320 -0.000 0.000 0.236 105 A C -2.518 175.161 177.584 0.158 0.000 1.723 105 A CA -0.887 51.211 52.037 0.101 0.000 1.769 105 A CB -1.298 17.727 19.000 0.042 0.000 0.649 105 A HN 0.232 nan 8.150 nan 0.000 0.829 106 P HA 0.077 nan 4.420 nan 0.000 0.272 106 P C 1.216 178.631 177.300 0.192 0.000 1.248 106 P CA -0.032 63.325 63.100 0.428 0.000 0.799 106 P CB 0.658 32.479 31.700 0.201 0.000 0.997 107 K N 0.383 120.892 120.400 0.182 0.000 2.057 107 K HA -0.122 4.197 4.320 -0.000 0.000 0.207 107 K C 2.105 178.746 176.600 0.068 0.000 1.049 107 K CA 2.011 58.361 56.287 0.104 0.000 0.931 107 K CB -1.100 31.458 32.500 0.097 0.000 0.714 107 K HN 0.586 nan 8.250 nan 0.000 0.440 108 G N 2.686 111.519 108.800 0.056 0.000 2.418 108 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.217 108 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.217 108 G C 1.194 176.111 174.900 0.027 0.000 1.158 108 G CA 1.110 46.228 45.100 0.029 0.000 0.771 108 G HN 0.421 nan 8.290 nan 0.000 0.545 109 L N -1.919 119.326 121.223 0.037 0.000 4.388 109 L HA -0.382 3.958 4.340 -0.000 0.000 0.053 109 L C 0.556 177.432 176.870 0.009 0.000 3.298 109 L CA 2.441 57.298 54.840 0.028 0.000 1.541 109 L CB -2.053 40.029 42.059 0.039 0.000 2.928 109 L HN 0.464 nan 8.230 nan 0.000 0.783 110 K N 0.933 121.339 120.400 0.011 0.000 6.826 110 K HA -0.034 4.285 4.320 -0.000 0.000 0.788 110 K C 0.017 176.611 176.600 -0.010 0.000 2.287 110 K CA 0.693 56.982 56.287 0.004 0.000 1.704 110 K CB -0.592 31.910 32.500 0.002 0.000 2.053 110 K HN 1.285 nan 8.250 nan 0.000 0.296 111 A N 3.233 126.048 122.820 -0.009 0.000 2.540 111 A HA 0.448 4.768 4.320 -0.000 0.000 0.239 111 A C 1.494 179.062 177.584 -0.027 0.000 1.061 111 A CA 1.553 53.576 52.037 -0.023 0.000 0.758 111 A CB 0.173 19.165 19.000 -0.014 0.000 0.991 111 A HN 1.611 nan 8.150 nan 0.000 0.502 112 G N 2.063 110.838 108.800 -0.042 0.000 2.659 112 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.202 112 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.202 112 G C 0.056 174.927 174.900 -0.047 0.000 1.186 112 G CA 0.158 45.234 45.100 -0.041 0.000 0.783 112 G HN 0.837 nan 8.290 nan 0.000 0.521 113 D N 1.643 122.018 120.400 -0.043 0.000 2.563 113 D HA 0.415 5.055 4.640 -0.000 0.000 0.229 113 D C 0.656 176.918 176.300 -0.064 0.000 1.159 113 D CA 0.765 54.738 54.000 -0.045 0.000 0.869 113 D CB 0.523 41.300 40.800 -0.038 0.000 1.203 113 D HN 0.494 nan 8.370 nan 0.000 0.478 114 Q N 0.408 120.173 119.800 -0.059 0.000 2.230 114 Q HA 0.576 4.916 4.340 -0.000 0.000 0.253 114 Q C -1.094 174.861 176.000 -0.074 0.000 0.919 114 Q CA -0.490 55.271 55.803 -0.071 0.000 0.908 114 Q CB 1.150 29.856 28.738 -0.053 0.000 1.245 114 Q HN 0.276 nan 8.270 nan 0.000 0.437 115 I N 2.151 122.662 120.570 -0.099 0.000 2.582 115 I HA 0.419 4.589 4.170 -0.000 0.000 0.292 115 I C -1.047 175.032 176.117 -0.063 0.000 1.066 115 I CA -0.276 60.971 61.300 -0.090 0.000 1.053 115 I CB 2.060 39.980 38.000 -0.133 0.000 1.241 115 I HN 0.610 nan 8.210 nan 0.000 0.421 116 Q N 3.090 122.880 119.800 -0.018 0.000 2.377 116 Q HA 0.722 5.062 4.340 -0.000 0.000 0.279 116 Q C -1.503 174.521 176.000 0.041 0.000 1.049 116 Q CA -0.561 55.258 55.803 0.027 0.000 0.825 116 Q CB 2.579 31.328 28.738 0.019 0.000 1.401 116 Q HN 0.733 nan 8.270 nan 0.000 0.404 117 S N 0.890 116.633 115.700 0.072 0.000 2.548 117 S HA 1.015 5.485 4.470 -0.000 0.000 0.286 117 S C -0.425 174.199 174.600 0.041 0.000 1.098 117 S CA 0.170 58.403 58.200 0.055 0.000 0.930 117 S CB 2.127 65.371 63.200 0.072 0.000 1.070 117 S HN 1.046 nan 8.310 nan 0.000 0.480 118 G N 0.460 109.276 108.800 0.026 0.000 2.353 118 G HA2 0.290 4.250 3.960 -0.000 0.000 0.308 118 G HA3 0.290 4.250 3.960 -0.000 0.000 0.308 118 G C 0.319 175.226 174.900 0.011 0.000 1.418 118 G CA -0.036 45.074 45.100 0.017 0.000 0.966 118 G HN 1.827 nan 8.290 nan 0.000 0.638 119 V N -1.308 118.609 119.914 0.006 0.000 2.324 119 V HA -0.098 4.022 4.120 -0.000 0.000 0.250 119 V C 2.320 178.415 176.094 0.003 0.000 1.060 119 V CA 2.743 65.044 62.300 0.003 0.000 1.042 119 V CB -1.167 30.656 31.823 0.000 0.000 0.650 119 V HN 0.907 nan 8.190 nan 0.000 0.450 120 D N 2.725 123.127 120.400 0.003 0.000 2.062 120 D HA -0.118 4.522 4.640 -0.000 0.000 0.249 120 D C 1.097 177.398 176.300 0.002 0.000 1.114 120 D CA 1.158 55.160 54.000 0.003 0.000 0.990 120 D CB -1.062 39.741 40.800 0.004 0.000 1.442 120 D HN 1.398 nan 8.370 nan 0.000 0.533 121 A N 0.605 123.428 122.820 0.005 0.000 1.371 121 A HA 0.137 4.457 4.320 -0.000 0.000 0.173 121 A C 0.517 178.099 177.584 -0.003 0.000 1.184 121 A CA 0.383 52.422 52.037 0.003 0.000 0.625 121 A CB -1.435 17.569 19.000 0.007 0.000 1.069 121 A HN 1.096 nan 8.150 nan 0.000 0.142 122 A N 3.320 126.137 122.820 -0.006 0.000 2.531 122 A HA 0.429 4.749 4.320 -0.000 0.000 0.236 122 A C 0.903 178.478 177.584 -0.014 0.000 1.062 122 A CA 0.486 52.518 52.037 -0.010 0.000 0.760 122 A CB 0.083 19.076 19.000 -0.012 0.000 0.995 122 A HN 2.150 nan 8.150 nan 0.000 0.501 123 I N 2.370 122.931 120.570 -0.015 0.000 2.278 123 I HA 0.309 4.479 4.170 -0.000 0.000 0.300 123 I C -0.001 176.100 176.117 -0.027 0.000 1.174 123 I CA 0.065 61.353 61.300 -0.020 0.000 1.347 123 I CB -0.458 37.532 38.000 -0.017 0.000 1.473 123 I HN 0.620 nan 8.210 nan 0.000 0.595 124 K N 9.253 129.633 120.400 -0.034 0.000 2.427 124 K HA 0.592 4.912 4.320 -0.000 0.000 0.252 124 K C -2.856 173.710 176.600 -0.056 0.000 0.931 124 K CA -1.911 54.353 56.287 -0.038 0.000 0.793 124 K CB 2.267 34.747 32.500 -0.032 0.000 1.211 124 K HN 0.222 nan 8.250 nan 0.000 0.426 125 P HA -0.030 nan 4.420 nan 0.000 0.260 125 P C 0.405 177.643 177.300 -0.104 0.000 1.172 125 P CA 1.261 64.308 63.100 -0.089 0.000 0.760 125 P CB 0.359 32.026 31.700 -0.056 0.000 0.773 126 G N 1.800 110.494 108.800 -0.177 0.000 2.163 126 G HA2 -0.166 3.793 3.960 -0.000 0.000 0.213 126 G HA3 -0.166 3.793 3.960 -0.000 0.000 0.213 126 G C -0.051 174.793 174.900 -0.094 0.000 0.991 126 G CA -0.526 44.489 45.100 -0.142 0.000 0.653 126 G HN 0.566 nan 8.290 nan 0.000 0.518 127 N N 0.625 119.271 118.700 -0.090 0.000 2.405 127 N HA 0.624 5.364 4.740 -0.000 0.000 0.299 127 N C -0.282 175.210 175.510 -0.030 0.000 1.075 127 N CA -0.027 52.997 53.050 -0.044 0.000 0.884 127 N CB 1.508 39.976 38.487 -0.032 0.000 1.194 127 N HN 0.090 nan 8.380 nan 0.000 0.491 128 T N 1.854 116.411 114.554 0.005 0.000 2.837 128 T HA 0.588 4.938 4.350 -0.000 0.000 0.285 128 T C -0.101 174.610 174.700 0.018 0.000 0.984 128 T CA -0.332 61.781 62.100 0.022 0.000 1.049 128 T CB 0.562 69.459 68.868 0.049 0.000 0.947 128 T HN 0.203 nan 8.240 nan 0.000 0.472 129 L N 4.284 125.517 121.223 0.016 0.000 2.588 129 L HA 0.358 4.698 4.340 -0.000 0.000 0.263 129 L C -2.694 174.184 176.870 0.013 0.000 0.935 129 L CA -2.395 52.452 54.840 0.011 0.000 0.891 129 L CB 2.928 44.989 42.059 0.004 0.000 1.318 129 L HN 0.393 nan 8.230 nan 0.000 0.409 130 P HA 0.100 nan 4.420 nan 0.000 0.262 130 P C 0.596 177.900 177.300 0.007 0.000 1.182 130 P CA 0.335 63.439 63.100 0.008 0.000 0.761 130 P CB 0.540 32.241 31.700 0.002 0.000 0.795 131 M N 2.068 121.674 119.600 0.011 0.000 2.446 131 M HA -0.187 4.293 4.480 -0.000 0.000 0.263 131 M C 2.048 178.354 176.300 0.010 0.000 1.066 131 M CA 1.188 56.496 55.300 0.014 0.000 1.087 131 M CB -0.304 32.310 32.600 0.024 0.000 1.406 131 M HN 0.260 nan 8.290 nan 0.000 0.459 132 R N 2.066 122.567 120.500 0.003 0.000 2.143 132 R HA -0.172 4.168 4.340 -0.000 0.000 0.239 132 R C 0.454 176.755 176.300 0.000 0.000 1.126 132 R CA 1.841 57.940 56.100 -0.003 0.000 0.927 132 R CB -0.954 29.340 30.300 -0.011 0.000 0.860 132 R HN 0.336 nan 8.270 nan 0.000 0.433 133 N N 0.670 119.370 118.700 0.000 0.000 2.843 133 N HA 0.130 4.870 4.740 -0.000 0.000 0.284 133 N C -0.757 174.754 175.510 0.001 0.000 1.274 133 N CA 0.302 53.353 53.050 0.000 0.000 1.045 133 N CB 0.062 38.549 38.487 -0.001 0.000 1.370 133 N HN 0.313 nan 8.380 nan 0.000 0.525 134 I N 0.617 121.189 120.570 0.004 0.000 2.529 134 I HA 0.233 4.402 4.170 -0.000 0.000 0.284 134 I C -2.405 173.716 176.117 0.005 0.000 1.088 134 I CA -2.109 59.193 61.300 0.004 0.000 1.062 134 I CB 2.379 40.383 38.000 0.007 0.000 1.218 134 I HN -0.295 nan 8.210 nan 0.000 0.442 135 P HA -0.121 nan 4.420 nan 0.000 0.255 135 P C -0.077 177.227 177.300 0.006 0.000 1.132 135 P CA 0.243 63.344 63.100 0.002 0.000 0.766 135 P CB -0.000 31.698 31.700 -0.003 0.000 0.715 136 V N 3.639 123.558 119.914 0.009 0.000 2.584 136 V HA 0.158 4.278 4.120 -0.000 0.000 0.303 136 V C 1.764 177.864 176.094 0.009 0.000 1.035 136 V CA 1.995 64.303 62.300 0.013 0.000 1.172 136 V CB -0.237 31.595 31.823 0.015 0.000 0.896 136 V HN 1.052 nan 8.190 nan 0.000 0.486 137 G N 3.309 112.115 108.800 0.011 0.000 2.238 137 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 137 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 137 G C 0.436 175.335 174.900 -0.003 0.000 0.996 137 G CA 0.081 45.184 45.100 0.005 0.000 0.632 137 G HN 0.760 nan 8.290 nan 0.000 0.503 138 S N 0.121 115.821 115.700 -0.000 0.000 2.589 138 S HA 0.401 4.871 4.470 -0.000 0.000 0.256 138 S C 1.752 176.351 174.600 -0.001 0.000 1.383 138 S CA 1.237 59.433 58.200 -0.006 0.000 0.983 138 S CB 1.006 64.206 63.200 -0.000 0.000 0.908 138 S HN 1.240 nan 8.310 nan 0.000 0.572 139 T N -3.276 111.275 114.554 -0.004 0.000 2.954 139 T HA 0.335 4.685 4.350 -0.000 0.000 0.252 139 T C 0.185 174.941 174.700 0.095 0.000 0.983 139 T CA 0.178 62.282 62.100 0.005 0.000 0.941 139 T CB -0.536 68.272 68.868 -0.101 0.000 1.141 139 T HN 0.601 nan 8.240 nan 0.000 0.500 140 V N 2.435 122.399 119.914 0.084 0.000 3.706 140 V HA -0.207 3.913 4.120 -0.000 0.000 0.528 140 V C 0.661 176.905 176.094 0.250 0.000 0.682 140 V CA 0.534 62.907 62.300 0.121 0.000 2.086 140 V CB -1.411 30.468 31.823 0.094 0.000 2.492 140 V HN 0.740 nan 8.190 nan 0.000 0.516 141 H N 2.625 121.736 119.070 0.069 0.000 3.402 141 H HA 0.212 4.768 4.556 -0.000 0.000 0.121 141 H C 1.140 176.499 175.328 0.052 0.000 1.550 141 H CA -0.119 55.972 56.048 0.071 0.000 1.622 141 H CB 0.382 30.186 29.762 0.069 0.000 0.920 141 H HN 0.896 nan 8.280 nan 0.000 0.784 142 N N 1.300 120.131 118.700 0.219 0.000 2.411 142 N HA -0.009 4.731 4.740 -0.000 0.000 0.282 142 N C -1.336 174.222 175.510 0.079 0.000 1.322 142 N CA -0.049 53.056 53.050 0.091 0.000 0.943 142 N CB 0.195 38.752 38.487 0.117 0.000 1.266 142 N HN 0.059 nan 8.380 nan 0.000 0.486 143 V N 2.876 122.810 119.914 0.033 0.000 2.407 143 V HA 0.160 4.280 4.120 -0.000 0.000 0.278 143 V C 0.796 176.887 176.094 -0.004 0.000 1.037 143 V CA -0.803 61.514 62.300 0.028 0.000 0.900 143 V CB 0.904 32.741 31.823 0.024 0.000 0.983 143 V HN 0.735 nan 8.190 nan 0.000 0.459 144 E N 3.002 123.205 120.200 0.006 0.000 2.442 144 E HA 0.113 4.462 4.350 -0.000 0.000 0.260 144 E C 0.406 176.989 176.600 -0.028 0.000 1.148 144 E CA 0.179 56.572 56.400 -0.011 0.000 0.976 144 E CB 0.690 30.392 29.700 0.004 0.000 0.967 144 E HN 0.607 nan 8.360 nan 0.000 0.454 145 M N 0.246 119.818 119.600 -0.047 0.000 2.447 145 M HA 0.104 4.584 4.480 -0.000 0.000 0.255 145 M C -0.075 176.171 176.300 -0.090 0.000 1.289 145 M CA 0.398 55.651 55.300 -0.078 0.000 1.128 145 M CB 0.772 33.316 32.600 -0.095 0.000 1.540 145 M HN 0.156 nan 8.290 nan 0.000 0.557 146 K N 2.074 122.438 120.400 -0.060 0.000 2.323 146 K HA 0.384 4.704 4.320 -0.000 0.000 0.259 146 K C -2.541 174.048 176.600 -0.018 0.000 0.947 146 K CA -1.912 54.349 56.287 -0.043 0.000 0.819 146 K CB 1.563 34.040 32.500 -0.037 0.000 1.109 146 K HN -0.119 nan 8.250 nan 0.000 0.429 147 P HA -0.165 nan 4.420 nan 0.000 0.261 147 P C 0.704 178.005 177.300 0.002 0.000 1.173 147 P CA 1.201 64.299 63.100 -0.003 0.000 0.760 147 P CB 0.572 32.268 31.700 -0.007 0.000 0.783 148 G N 2.593 111.399 108.800 0.009 0.000 2.320 148 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.242 148 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.242 148 G C 1.158 176.071 174.900 0.021 0.000 1.033 148 G CA 0.665 45.774 45.100 0.015 0.000 0.620 148 G HN 0.612 nan 8.290 nan 0.000 0.517 149 K N 0.359 120.767 120.400 0.013 0.000 1.969 149 K HA 0.181 4.501 4.320 -0.000 0.000 0.223 149 K C 2.084 178.703 176.600 0.032 0.000 1.048 149 K CA 2.928 59.223 56.287 0.014 0.000 0.983 149 K CB -0.491 32.007 32.500 -0.005 0.000 0.738 149 K HN 1.142 nan 8.250 nan 0.000 0.446 150 G N -2.036 106.781 108.800 0.029 0.000 4.378 150 G HA2 0.225 4.185 3.960 -0.000 0.000 0.214 150 G HA3 0.225 4.185 3.960 -0.000 0.000 0.214 150 G C -0.019 174.906 174.900 0.042 0.000 0.740 150 G CA 0.116 45.256 45.100 0.067 0.000 0.826 150 G HN 0.806 nan 8.290 nan 0.000 0.549 151 G N -0.483 108.302 108.800 -0.025 0.000 2.907 151 G HA2 0.268 4.228 3.960 -0.000 0.000 0.686 151 G HA3 0.268 4.228 3.960 -0.000 0.000 0.686 151 G C -0.277 174.503 174.900 -0.200 0.000 1.115 151 G CA 0.457 45.515 45.100 -0.070 0.000 0.760 151 G HN 0.711 nan 8.290 nan 0.000 0.620 152 Q N -0.116 119.584 119.800 -0.166 0.000 2.378 152 Q HA 0.212 4.552 4.340 -0.000 0.000 0.184 152 Q C 1.049 176.968 176.000 -0.136 0.000 0.715 152 Q CA -0.245 55.448 55.803 -0.183 0.000 0.903 152 Q CB 0.338 28.999 28.738 -0.127 0.000 1.266 152 Q HN 0.626 nan 8.270 nan 0.000 0.415 153 L N 1.966 123.137 121.223 -0.087 0.000 2.416 153 L HA 0.488 4.828 4.340 -0.000 0.000 0.272 153 L C 0.163 177.000 176.870 -0.055 0.000 1.161 153 L CA -0.101 54.701 54.840 -0.062 0.000 0.845 153 L CB 0.481 42.519 42.059 -0.036 0.000 1.119 153 L HN 0.375 nan 8.230 nan 0.000 0.464 154 A N 3.296 126.078 122.820 -0.063 0.000 2.108 154 A HA -0.164 4.156 4.320 -0.000 0.000 0.270 154 A C 0.945 178.482 177.584 -0.078 0.000 1.390 154 A CA 0.582 52.581 52.037 -0.065 0.000 0.729 154 A CB -0.983 18.005 19.000 -0.020 0.000 1.185 154 A HN 0.886 nan 8.150 nan 0.000 0.318 155 R N -0.042 120.400 120.500 -0.098 0.000 2.509 155 R HA 0.225 4.565 4.340 -0.000 0.000 0.297 155 R C 0.672 176.920 176.300 -0.086 0.000 0.951 155 R CA 0.609 56.654 56.100 -0.092 0.000 1.103 155 R CB 0.679 30.906 30.300 -0.122 0.000 1.283 155 R HN 0.737 nan 8.270 nan 0.000 0.534 156 S N 0.971 116.614 115.700 -0.096 0.000 2.565 156 S HA 0.525 4.995 4.470 -0.000 0.000 0.290 156 S C 0.037 174.579 174.600 -0.097 0.000 1.150 156 S CA -0.504 57.641 58.200 -0.093 0.000 1.058 156 S CB 1.291 64.448 63.200 -0.071 0.000 1.032 156 S HN 0.352 nan 8.310 nan 0.000 0.510 157 A N 2.819 125.569 122.820 -0.116 0.000 2.498 157 A HA 0.339 4.659 4.320 -0.000 0.000 0.287 157 A C 1.567 179.138 177.584 -0.022 0.000 1.000 157 A CA 0.961 52.947 52.037 -0.085 0.000 1.036 157 A CB -1.792 17.123 19.000 -0.141 0.000 0.842 157 A HN 2.228 nan 8.150 nan 0.000 0.474 158 G N 1.938 110.728 108.800 -0.016 0.000 2.195 158 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.246 158 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.246 158 G C 0.716 175.597 174.900 -0.030 0.000 0.984 158 G CA 0.768 45.883 45.100 0.026 0.000 0.633 158 G HN 2.214 nan 8.290 nan 0.000 0.525 159 T N -0.729 113.759 114.554 -0.109 0.000 2.680 159 T HA 0.564 4.914 4.350 -0.000 0.000 0.314 159 T C -0.067 174.543 174.700 -0.150 0.000 1.045 159 T CA 0.890 62.847 62.100 -0.237 0.000 1.025 159 T CB 1.296 70.065 68.868 -0.165 0.000 1.000 159 T HN 1.879 nan 8.240 nan 0.000 0.535 160 Y N -3.486 116.815 120.300 0.001 0.000 2.661 160 Y HA 0.557 5.107 4.550 -0.001 0.000 0.339 160 Y C -1.879 174.038 175.900 0.028 0.000 1.186 160 Y CA -1.854 56.265 58.100 0.031 0.000 1.137 160 Y CB 0.226 38.718 38.460 0.052 0.000 1.354 160 Y HN 0.553 nan 8.280 nan 0.000 0.469 161 V N 2.786 122.873 119.914 0.288 0.000 2.487 161 V HA 0.465 4.585 4.120 -0.000 0.000 0.298 161 V C -0.669 175.538 176.094 0.188 0.000 1.028 161 V CA -0.695 61.727 62.300 0.202 0.000 0.860 161 V CB 1.665 33.550 31.823 0.104 0.000 0.991 161 V HN 0.831 nan 8.190 nan 0.000 0.427 162 Q N 4.412 124.313 119.800 0.168 0.000 2.278 162 Q HA 0.463 4.803 4.340 -0.000 0.000 0.257 162 Q C -0.745 175.296 176.000 0.068 0.000 0.928 162 Q CA -0.688 55.173 55.803 0.096 0.000 0.932 162 Q CB 1.294 30.077 28.738 0.075 0.000 1.221 162 Q HN 0.678 nan 8.270 nan 0.000 0.434 163 I N 5.647 126.247 120.570 0.051 0.000 2.494 163 I HA -0.031 4.139 4.170 -0.000 0.000 0.289 163 I C 0.590 176.729 176.117 0.037 0.000 1.106 163 I CA 0.151 61.477 61.300 0.044 0.000 1.369 163 I CB 0.639 38.660 38.000 0.036 0.000 1.410 163 I HN 0.597 nan 8.210 nan 0.000 0.523 164 V N 4.904 124.842 119.914 0.040 0.000 3.578 164 V HA 0.440 4.560 4.120 -0.000 0.000 0.290 164 V C 0.623 176.737 176.094 0.033 0.000 1.376 164 V CA 0.142 62.463 62.300 0.035 0.000 1.083 164 V CB -0.111 31.733 31.823 0.036 0.000 0.911 164 V HN 0.873 nan 8.190 nan 0.000 0.433 165 A N 1.268 124.111 122.820 0.039 0.000 2.586 165 A HA 0.751 5.071 4.320 -0.000 0.000 0.296 165 A C -0.194 177.419 177.584 0.049 0.000 1.040 165 A CA -0.313 51.748 52.037 0.039 0.000 0.701 165 A CB 1.009 20.033 19.000 0.040 0.000 1.277 165 A HN 0.327 nan 8.150 nan 0.000 0.413 166 R N 1.259 121.786 120.500 0.045 0.000 2.599 166 R HA 0.219 4.559 4.340 -0.000 0.000 0.451 166 R C -0.473 175.855 176.300 0.048 0.000 0.988 166 R CA 0.205 56.335 56.100 0.050 0.000 1.085 166 R CB 0.060 30.382 30.300 0.037 0.000 1.452 166 R HN 0.805 nan 8.270 nan 0.000 0.596 167 D N 0.703 121.133 120.400 0.051 0.000 2.364 167 D HA 0.210 4.850 4.640 -0.000 0.000 0.236 167 D C 0.810 177.148 176.300 0.064 0.000 1.221 167 D CA 1.284 55.313 54.000 0.048 0.000 0.891 167 D CB 0.347 41.175 40.800 0.047 0.000 1.190 167 D HN 0.331 nan 8.370 nan 0.000 0.449 168 G N 0.174 109.004 108.800 0.051 0.000 2.598 168 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.269 168 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.269 168 G C 0.534 175.437 174.900 0.006 0.000 1.289 168 G CA 1.412 46.542 45.100 0.050 0.000 0.926 168 G HN 1.362 nan 8.290 nan 0.000 0.567 169 A N -1.046 121.739 122.820 -0.059 0.000 2.423 169 A HA 0.653 4.972 4.320 -0.000 0.000 0.246 169 A C 0.293 177.687 177.584 -0.316 0.000 1.278 169 A CA 0.328 52.252 52.037 -0.188 0.000 0.903 169 A CB 0.104 18.949 19.000 -0.258 0.000 0.997 169 A HN 0.634 nan 8.150 nan 0.000 0.510 170 Y N -0.909 119.417 120.300 0.043 0.000 2.446 170 Y HA 0.490 5.040 4.550 -0.000 0.000 0.338 170 Y C 0.363 176.286 175.900 0.038 0.000 1.055 170 Y CA -1.041 57.088 58.100 0.049 0.000 1.101 170 Y CB 1.827 40.339 38.460 0.086 0.000 1.221 170 Y HN -0.003 nan 8.280 nan 0.000 0.460 171 V N 0.268 120.304 119.914 0.204 0.000 2.997 171 V HA 0.536 4.656 4.120 -0.000 0.000 0.311 171 V C 0.071 176.242 176.094 0.128 0.000 1.066 171 V CA -0.848 61.528 62.300 0.126 0.000 1.039 171 V CB 1.453 33.328 31.823 0.086 0.000 1.081 171 V HN 0.809 nan 8.190 nan 0.000 0.467 172 T N 2.270 116.878 114.554 0.089 0.000 2.829 172 T HA 0.701 5.050 4.350 -0.000 0.000 0.280 172 T C -1.167 173.568 174.700 0.057 0.000 0.999 172 T CA -0.469 61.674 62.100 0.071 0.000 0.983 172 T CB 1.049 69.953 68.868 0.060 0.000 0.968 172 T HN 0.350 nan 8.240 nan 0.000 0.446 173 L N 3.370 124.624 121.223 0.051 0.000 2.342 173 L HA 0.645 4.985 4.340 -0.000 0.000 0.271 173 L C 0.203 177.100 176.870 0.046 0.000 1.008 173 L CA -0.825 54.045 54.840 0.049 0.000 0.818 173 L CB 1.810 43.896 42.059 0.045 0.000 1.296 173 L HN 0.808 nan 8.230 nan 0.000 0.427 174 R N 2.365 122.899 120.500 0.056 0.000 2.215 174 R HA 0.563 4.903 4.340 -0.000 0.000 0.337 174 R C -1.112 175.223 176.300 0.059 0.000 1.010 174 R CA -0.621 55.512 56.100 0.056 0.000 0.871 174 R CB 0.378 30.717 30.300 0.065 0.000 1.134 174 R HN 0.346 nan 8.270 nan 0.000 0.477 175 L N 3.796 125.038 121.223 0.032 0.000 2.464 175 L HA 0.249 4.589 4.340 -0.000 0.000 0.264 175 L C 1.809 178.669 176.870 -0.017 0.000 1.199 175 L CA 0.065 54.910 54.840 0.008 0.000 0.818 175 L CB 0.681 42.737 42.059 -0.006 0.000 1.102 175 L HN 0.688 nan 8.230 nan 0.000 0.473 176 R N 1.012 121.466 120.500 -0.076 0.000 2.117 176 R HA -0.185 4.155 4.340 -0.000 0.000 0.243 176 R C 2.220 178.470 176.300 -0.084 0.000 1.143 176 R CA 1.770 57.781 56.100 -0.149 0.000 0.968 176 R CB -0.281 29.878 30.300 -0.234 0.000 0.863 176 R HN 0.873 nan 8.270 nan 0.000 0.444 177 S N -1.535 114.131 115.700 -0.057 0.000 2.420 177 S HA -0.068 4.401 4.470 -0.000 0.000 0.237 177 S C 1.612 176.200 174.600 -0.019 0.000 1.023 177 S CA 1.434 59.613 58.200 -0.035 0.000 0.991 177 S CB -0.358 62.827 63.200 -0.026 0.000 0.792 177 S HN 0.680 nan 8.310 nan 0.000 0.488 178 G N 0.737 109.531 108.800 -0.010 0.000 2.195 178 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.224 178 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.224 178 G C -0.090 174.816 174.900 0.011 0.000 0.990 178 G CA 0.284 45.387 45.100 0.005 0.000 0.639 178 G HN 0.935 nan 8.290 nan 0.000 0.514 179 E N 0.587 120.791 120.200 0.007 0.000 2.391 179 E HA 0.559 4.908 4.350 -0.000 0.000 0.255 179 E C 0.178 176.788 176.600 0.018 0.000 1.187 179 E CA -0.459 55.947 56.400 0.010 0.000 0.941 179 E CB 0.282 29.986 29.700 0.007 0.000 1.010 179 E HN 0.183 nan 8.360 nan 0.000 0.458 180 M N 2.945 122.556 119.600 0.020 0.000 2.142 180 M HA 0.343 4.822 4.480 -0.000 0.000 0.299 180 M C -0.567 175.750 176.300 0.028 0.000 0.960 180 M CA -0.431 54.884 55.300 0.026 0.000 0.920 180 M CB 1.486 34.101 32.600 0.025 0.000 1.541 180 M HN 0.580 nan 8.290 nan 0.000 0.429 181 R N 2.658 123.178 120.500 0.034 0.000 2.538 181 R HA 0.457 4.797 4.340 -0.000 0.000 0.292 181 R C -1.030 175.299 176.300 0.047 0.000 1.008 181 R CA -0.589 55.536 56.100 0.042 0.000 0.896 181 R CB 2.332 32.652 30.300 0.034 0.000 1.187 181 R HN 0.700 nan 8.270 nan 0.000 0.440 182 K N 2.018 122.456 120.400 0.062 0.000 2.319 182 K HA 0.341 4.660 4.320 -0.000 0.000 0.265 182 K C -0.619 176.002 176.600 0.034 0.000 1.000 182 K CA -0.221 56.105 56.287 0.065 0.000 0.943 182 K CB 1.149 33.669 32.500 0.032 0.000 0.950 182 K HN 0.334 nan 8.250 nan 0.000 0.485 183 V N 0.437 120.412 119.914 0.102 0.000 3.048 183 V HA 0.057 4.177 4.120 -0.000 0.000 0.303 183 V C 0.691 177.001 176.094 0.359 0.000 1.214 183 V CA -0.906 61.449 62.300 0.091 0.000 0.984 183 V CB 1.706 33.542 31.823 0.022 0.000 1.054 183 V HN 0.875 nan 8.190 nan 0.000 0.430 184 E N 1.310 121.701 120.200 0.318 0.000 2.448 184 E HA -0.139 4.211 4.350 -0.000 0.000 0.203 184 E C 1.611 178.201 176.600 -0.016 0.000 1.046 184 E CA 1.393 57.929 56.400 0.228 0.000 0.871 184 E CB 0.015 29.780 29.700 0.110 0.000 0.790 184 E HN 1.169 nan 8.360 nan 0.000 0.545 185 A N 0.656 123.503 122.820 0.045 0.000 2.079 185 A HA -0.307 4.013 4.320 -0.000 0.000 0.230 185 A C 1.264 178.839 177.584 -0.015 0.000 0.537 185 A CA 1.678 53.718 52.037 0.006 0.000 1.134 185 A CB -1.962 17.020 19.000 -0.030 0.000 1.423 185 A HN 0.454 nan 8.150 nan 0.000 0.706 186 D N -0.074 120.303 120.400 -0.038 0.000 2.403 186 D HA 0.042 4.681 4.640 -0.000 0.000 0.227 186 D C 0.412 176.707 176.300 -0.009 0.000 0.995 186 D CA 1.052 55.036 54.000 -0.027 0.000 0.928 186 D CB -0.746 40.032 40.800 -0.038 0.000 0.887 186 D HN 0.609 nan 8.370 nan 0.000 0.529 187 C N 3.365 122.665 119.300 -0.000 0.000 2.520 187 C HA 0.118 4.578 4.460 -0.000 0.000 0.369 187 C C 1.186 176.184 174.990 0.014 0.000 1.244 187 C CA -0.975 58.047 59.018 0.007 0.000 1.677 187 C CB -0.755 26.991 27.740 0.009 0.000 2.324 187 C HN 0.152 nan 8.230 nan 0.000 0.557 188 R N 2.144 122.654 120.500 0.017 0.000 2.890 188 R HA 0.361 4.701 4.340 -0.000 0.000 0.271 188 R C 0.121 176.442 176.300 0.035 0.000 0.983 188 R CA 0.576 56.692 56.100 0.027 0.000 1.145 188 R CB 0.027 30.348 30.300 0.035 0.000 1.050 188 R HN 0.880 nan 8.270 nan 0.000 0.465 189 A N 0.290 123.135 122.820 0.042 0.000 2.585 189 A HA 0.318 4.638 4.320 -0.000 0.000 0.299 189 A C -0.723 176.890 177.584 0.048 0.000 1.047 189 A CA -0.699 51.371 52.037 0.054 0.000 0.723 189 A CB 1.192 20.220 19.000 0.048 0.000 1.275 189 A HN 0.510 nan 8.150 nan 0.000 0.408 190 T N 2.778 117.375 114.554 0.072 0.000 2.899 190 T HA 0.520 4.870 4.350 -0.000 0.000 0.284 190 T C 0.114 174.755 174.700 -0.099 0.000 1.004 190 T CA -0.349 61.748 62.100 -0.006 0.000 1.043 190 T CB 0.474 69.356 68.868 0.023 0.000 1.013 190 T HN 0.468 nan 8.240 nan 0.000 0.518 191 L N 2.159 123.260 121.223 -0.203 0.000 2.334 191 L HA 0.621 4.961 4.340 -0.000 0.000 0.277 191 L C 1.029 177.686 176.870 -0.356 0.000 1.075 191 L CA 0.800 55.529 54.840 -0.186 0.000 0.804 191 L CB 0.327 42.316 42.059 -0.117 0.000 1.174 191 L HN 1.049 nan 8.230 nan 0.000 0.438 192 G N 4.078 112.792 108.800 -0.144 0.000 2.498 192 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.651 192 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.651 192 G C -0.845 174.228 174.900 0.290 0.000 1.284 192 G CA -0.823 44.258 45.100 -0.031 0.000 0.950 192 G HN 0.564 nan 8.290 nan 0.000 0.511 193 E N -0.701 119.688 120.200 0.314 0.000 2.227 193 E HA 0.467 4.817 4.350 -0.000 0.000 0.282 193 E C 0.717 177.482 176.600 0.275 0.000 1.015 193 E CA -0.627 55.977 56.400 0.341 0.000 0.823 193 E CB 2.536 32.378 29.700 0.237 0.000 1.081 193 E HN 0.839 nan 8.360 nan 0.000 0.396 194 V N 3.279 123.056 119.914 -0.227 0.000 2.953 194 V HA 0.039 4.158 4.120 -0.000 0.000 0.304 194 V C 0.819 176.859 176.094 -0.091 0.000 1.138 194 V CA 0.892 62.890 62.300 -0.503 0.000 1.266 194 V CB 0.573 32.160 31.823 -0.394 0.000 0.923 194 V HN 0.797 nan 8.190 nan 0.000 0.505 195 G N 4.034 112.803 108.800 -0.052 0.000 2.611 195 G HA2 0.285 4.245 3.960 -0.000 0.000 0.273 195 G HA3 0.285 4.245 3.960 -0.000 0.000 0.273 195 G C 0.613 175.519 174.900 0.009 0.000 1.305 195 G CA 0.576 45.687 45.100 0.020 0.000 1.010 195 G HN 1.481 nan 8.290 nan 0.000 0.509 196 N N -1.909 116.808 118.700 0.028 0.000 3.794 196 N HA -0.362 4.378 4.740 -0.000 0.000 0.224 196 N C 1.679 177.223 175.510 0.058 0.000 0.354 196 N CA 3.722 56.793 53.050 0.034 0.000 2.448 196 N CB -1.459 37.030 38.487 0.003 0.000 1.499 196 N HN 2.172 nan 8.380 nan 0.000 0.344 197 A N -0.460 122.399 122.820 0.065 0.000 4.219 197 A HA -0.331 3.989 4.320 -0.000 0.000 0.252 197 A C 1.387 179.026 177.584 0.093 0.000 0.737 197 A CA 2.538 54.624 52.037 0.082 0.000 1.245 197 A CB -2.399 16.648 19.000 0.078 0.000 1.105 197 A HN 0.811 nan 8.150 nan 0.000 0.713 198 E N -1.557 118.698 120.200 0.091 0.000 2.265 198 E HA -0.179 4.171 4.350 -0.000 0.000 0.196 198 E C 1.506 178.166 176.600 0.100 0.000 0.996 198 E CA 0.888 57.337 56.400 0.081 0.000 0.832 198 E CB -0.245 29.500 29.700 0.075 0.000 0.756 198 E HN 0.898 nan 8.360 nan 0.000 0.491 199 H N 0.859 119.941 119.070 0.019 0.000 2.362 199 H HA -0.213 4.342 4.556 -0.000 0.000 0.294 199 H C 1.948 177.285 175.328 0.014 0.000 1.113 199 H CA 2.064 58.122 56.048 0.016 0.000 1.253 199 H CB -0.173 29.590 29.762 0.002 0.000 1.363 199 H HN 0.112 nan 8.280 nan 0.000 0.494 200 M N -0.978 118.597 119.600 -0.042 0.000 2.143 200 M HA -0.192 4.288 4.480 -0.000 0.000 0.258 200 M C 1.113 177.348 176.300 -0.108 0.000 1.071 200 M CA 1.432 56.672 55.300 -0.100 0.000 1.088 200 M CB 0.038 32.626 32.600 -0.019 0.000 1.360 200 M HN 0.264 nan 8.290 nan 0.000 0.404 201 L N -0.318 120.871 121.223 -0.057 0.000 2.558 201 L HA 0.040 4.380 4.340 -0.000 0.000 0.225 201 L C 0.895 177.744 176.870 -0.035 0.000 1.128 201 L CA 0.556 55.377 54.840 -0.032 0.000 0.868 201 L CB -0.995 41.065 42.059 0.001 0.000 1.006 201 L HN 0.261 nan 8.230 nan 0.000 0.454 202 R N -1.224 119.239 120.500 -0.061 0.000 2.734 202 R HA 0.142 4.482 4.340 -0.000 0.000 0.266 202 R C 0.810 177.087 176.300 -0.039 0.000 1.044 202 R CA 0.295 56.374 56.100 -0.035 0.000 1.128 202 R CB 0.130 30.404 30.300 -0.043 0.000 1.010 202 R HN -0.122 nan 8.270 nan 0.000 0.461 203 V N 1.426 121.335 119.914 -0.008 0.000 3.572 203 V HA 0.127 4.247 4.120 -0.000 0.000 0.260 203 V C 0.828 176.916 176.094 -0.010 0.000 1.324 203 V CA 0.543 62.837 62.300 -0.010 0.000 1.068 203 V CB -0.568 31.263 31.823 0.013 0.000 0.837 203 V HN 0.824 nan 8.190 nan 0.000 0.450 204 L N 0.404 121.629 121.223 0.004 0.000 4.698 204 L HA -0.256 4.083 4.340 -0.000 0.000 0.053 204 L C 1.559 178.425 176.870 -0.006 0.000 3.624 204 L CA 2.680 57.512 54.840 -0.014 0.000 1.214 204 L CB -2.118 39.907 42.059 -0.055 0.000 3.190 204 L HN 0.739 nan 8.230 nan 0.000 0.946 205 G N -0.609 108.182 108.800 -0.016 0.000 2.168 205 G HA2 -0.125 3.834 3.960 -0.000 0.000 0.197 205 G HA3 -0.125 3.834 3.960 -0.000 0.000 0.197 205 G C -0.027 174.872 174.900 -0.002 0.000 0.997 205 G CA 0.797 45.913 45.100 0.028 0.000 0.658 205 G HN 0.951 nan 8.290 nan 0.000 0.513 206 K N -2.181 118.175 120.400 -0.073 0.000 2.607 206 K HA 0.800 5.120 4.320 -0.000 0.000 0.287 206 K C 0.986 177.486 176.600 -0.167 0.000 0.996 206 K CA -0.197 56.029 56.287 -0.102 0.000 0.876 206 K CB 0.806 33.239 32.500 -0.112 0.000 1.496 206 K HN 0.845 nan 8.250 nan 0.000 0.415 207 A N 1.337 124.070 122.820 -0.145 0.000 1.877 207 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 207 A C 2.075 179.499 177.584 -0.267 0.000 1.186 207 A CA 2.257 54.200 52.037 -0.157 0.000 0.620 207 A CB -1.579 17.361 19.000 -0.099 0.000 0.822 207 A HN 0.943 nan 8.150 nan 0.000 0.443 208 G N -0.086 108.518 108.800 -0.328 0.000 2.556 208 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.220 208 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.220 208 G C 1.805 176.029 174.900 -1.127 0.000 1.156 208 G CA 2.245 47.020 45.100 -0.543 0.000 0.766 208 G HN 1.012 nan 8.290 nan 0.000 0.583 209 A N 1.089 123.205 122.820 -1.173 0.000 1.894 209 A HA -0.034 4.285 4.320 -0.000 0.000 0.220 209 A C 2.843 180.012 177.584 -0.691 0.000 1.237 209 A CA 3.398 54.783 52.037 -1.087 0.000 0.660 209 A CB -1.070 17.662 19.000 -0.445 0.000 0.835 209 A HN 1.209 nan 8.150 nan 0.000 0.461 210 A N -2.065 120.531 122.820 -0.374 0.000 1.970 210 A HA 0.019 4.339 4.320 -0.000 0.000 0.216 210 A C 2.141 179.657 177.584 -0.114 0.000 1.170 210 A CA 1.219 53.155 52.037 -0.169 0.000 0.645 210 A CB -0.339 18.593 19.000 -0.113 0.000 0.816 210 A HN 0.371 nan 8.150 nan 0.000 0.447 211 R N -0.194 120.208 120.500 -0.163 0.000 2.094 211 R HA -0.180 4.159 4.340 -0.000 0.000 0.239 211 R C 1.362 177.713 176.300 0.085 0.000 1.137 211 R CA 1.472 57.550 56.100 -0.038 0.000 0.943 211 R CB -1.302 28.972 30.300 -0.043 0.000 0.850 211 R HN 0.898 nan 8.270 nan 0.000 0.433 212 W N 0.569 121.901 121.300 0.054 0.000 3.043 212 W HA 0.376 5.036 4.660 0.000 0.000 0.435 212 W C 0.457 177.032 176.519 0.093 0.000 0.851 212 W CA -1.002 56.386 57.345 0.071 0.000 2.031 212 W CB -0.525 28.978 29.460 0.072 0.000 0.919 212 W HN -0.010 nan 8.180 nan 0.000 0.796 213 R N -0.005 120.662 120.500 0.277 0.000 2.471 213 R HA 0.265 4.605 4.340 -0.000 0.000 0.326 213 R C 1.390 177.782 176.300 0.153 0.000 0.875 213 R CA 0.587 56.824 56.100 0.228 0.000 1.102 213 R CB 0.315 30.704 30.300 0.149 0.000 1.749 213 R HN 0.261 nan 8.270 nan 0.000 0.487 214 G N 0.750 109.633 108.800 0.137 0.000 2.131 214 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.223 214 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.223 214 G C -0.371 174.581 174.900 0.086 0.000 0.990 214 G CA 0.121 45.287 45.100 0.109 0.000 0.671 214 G HN 0.295 nan 8.290 nan 0.000 0.521 215 V N -0.739 119.216 119.914 0.068 0.000 2.326 215 V HA 0.703 4.823 4.120 -0.000 0.000 0.281 215 V C 0.670 176.794 176.094 0.051 0.000 1.015 215 V CA -1.741 60.595 62.300 0.060 0.000 0.823 215 V CB 1.040 32.882 31.823 0.031 0.000 1.009 215 V HN 0.359 nan 8.190 nan 0.000 0.436 216 R N 4.370 124.920 120.500 0.084 0.000 2.679 216 R HA 0.399 4.739 4.340 -0.000 0.000 0.269 216 R C -2.328 174.025 176.300 0.088 0.000 1.076 216 R CA -1.448 54.700 56.100 0.080 0.000 1.160 216 R CB 0.314 30.669 30.300 0.092 0.000 1.054 216 R HN 0.486 nan 8.270 nan 0.000 0.507 217 P HA 0.036 nan 4.420 nan 0.000 0.270 217 P C -0.574 176.782 177.300 0.094 0.000 1.223 217 P CA 0.018 63.140 63.100 0.036 0.000 0.785 217 P CB 0.448 32.162 31.700 0.023 0.000 0.923 218 T N 0.969 115.527 114.554 0.006 0.000 2.779 218 T HA 0.326 4.676 4.350 -0.000 0.000 0.280 218 T C -0.110 174.617 174.700 0.044 0.000 0.987 218 T CA -0.454 61.666 62.100 0.033 0.000 0.966 218 T CB 1.046 69.774 68.868 -0.233 0.000 0.933 218 T HN 0.074 nan 8.240 nan 0.000 0.442 219 V N 4.592 124.557 119.914 0.085 0.000 2.394 219 V HA 0.356 4.476 4.120 -0.000 0.000 0.282 219 V C 0.259 176.347 176.094 -0.009 0.000 1.031 219 V CA -0.940 61.374 62.300 0.024 0.000 0.881 219 V CB 1.142 32.974 31.823 0.014 0.000 0.982 219 V HN 0.749 nan 8.190 nan 0.000 0.451 220 R N 3.719 124.204 120.500 -0.026 0.000 2.401 220 R HA 0.286 4.626 4.340 -0.000 0.000 0.299 220 R C 1.638 177.870 176.300 -0.114 0.000 1.064 220 R CA 0.424 56.498 56.100 -0.043 0.000 1.000 220 R CB 0.298 30.592 30.300 -0.011 0.000 0.973 220 R HN 0.884 nan 8.270 nan 0.000 0.438 221 G N 1.361 109.987 108.800 -0.291 0.000 2.597 221 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.222 221 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.222 221 G C 1.315 176.150 174.900 -0.108 0.000 1.135 221 G CA 1.670 46.402 45.100 -0.613 0.000 0.759 221 G HN 0.619 nan 8.290 nan 0.000 0.595 222 T N 0.342 114.949 114.554 0.088 0.000 3.051 222 T HA 0.235 4.585 4.350 -0.000 0.000 0.269 222 T C 2.466 177.202 174.700 0.061 0.000 1.127 222 T CA 1.669 63.857 62.100 0.148 0.000 1.107 222 T CB -0.294 68.702 68.868 0.213 0.000 0.898 222 T HN 0.402 nan 8.240 nan 0.000 0.517 223 A N 1.299 124.127 122.820 0.013 0.000 1.861 223 A HA 0.333 4.652 4.320 -0.000 0.000 0.212 223 A C 1.244 178.825 177.584 -0.005 0.000 1.199 223 A CA 0.291 52.329 52.037 0.002 0.000 0.613 223 A CB -0.375 18.619 19.000 -0.010 0.000 0.846 223 A HN 0.548 nan 8.150 nan 0.000 0.446 224 M N 0.660 120.244 119.600 -0.027 0.000 2.164 224 M HA -0.013 4.467 4.480 -0.000 0.000 0.270 224 M C -0.449 175.853 176.300 0.003 0.000 1.154 224 M CA 0.423 55.711 55.300 -0.020 0.000 1.106 224 M CB -0.475 32.101 32.600 -0.040 0.000 1.341 224 M HN 0.366 nan 8.290 nan 0.000 0.416 225 N N 0.212 118.915 118.700 0.004 0.000 2.472 225 N HA 0.300 5.039 4.740 -0.000 0.000 0.289 225 N C -2.121 173.396 175.510 0.011 0.000 1.156 225 N CA -1.286 51.769 53.050 0.008 0.000 0.940 225 N CB 0.309 38.796 38.487 -0.000 0.000 1.200 225 N HN 0.276 nan 8.380 nan 0.000 0.511 226 P HA -0.278 nan 4.420 nan 0.000 0.219 226 P C 1.448 178.740 177.300 -0.015 0.000 1.161 226 P CA 1.335 64.436 63.100 0.001 0.000 0.909 226 P CB 0.019 31.715 31.700 -0.007 0.000 0.793 227 V N -2.515 117.389 119.914 -0.018 0.000 3.078 227 V HA -0.145 3.975 4.120 -0.000 0.000 0.265 227 V C 1.564 177.633 176.094 -0.042 0.000 1.122 227 V CA 2.151 64.433 62.300 -0.029 0.000 1.141 227 V CB -0.986 30.824 31.823 -0.022 0.000 0.735 227 V HN -0.022 nan 8.190 nan 0.000 0.498 228 D N -0.907 119.474 120.400 -0.032 0.000 2.338 228 D HA 0.156 4.796 4.640 -0.000 0.000 0.224 228 D C 0.536 176.808 176.300 -0.047 0.000 0.967 228 D CA 1.001 54.978 54.000 -0.039 0.000 0.896 228 D CB 0.245 41.034 40.800 -0.018 0.000 1.028 228 D HN 0.693 nan 8.370 nan 0.000 0.493 229 H N -1.054 117.923 119.070 -0.155 0.000 3.086 229 H HA 0.159 4.715 4.556 -0.000 0.000 0.353 229 H C -2.318 172.895 175.328 -0.192 0.000 1.134 229 H CA -1.258 54.656 56.048 -0.223 0.000 1.248 229 H CB 2.261 31.887 29.762 -0.226 0.000 1.878 229 H HN -0.309 nan 8.280 nan 0.000 0.527 230 P HA -0.180 nan 4.420 nan 0.000 0.219 230 P C -0.051 177.261 177.300 0.019 0.000 1.149 230 P CA 1.666 64.605 63.100 -0.268 0.000 0.835 230 P CB 0.092 31.517 31.700 -0.458 0.000 0.778 231 H N -2.346 116.879 119.070 0.259 0.000 2.816 231 H HA 0.509 5.065 4.556 -0.000 0.000 0.250 231 H C 0.623 175.965 175.328 0.025 0.000 1.562 231 H CA -0.736 55.340 56.048 0.047 0.000 1.630 231 H CB -0.136 29.657 29.762 0.051 0.000 1.618 231 H HN 0.014 nan 8.280 nan 0.000 0.912 232 G N -1.087 107.797 108.800 0.139 0.000 2.981 232 G HA2 0.290 4.250 3.960 -0.000 0.000 0.686 232 G HA3 0.290 4.250 3.960 -0.000 0.000 0.686 232 G C 0.071 174.991 174.900 0.033 0.000 1.068 232 G CA -0.167 44.977 45.100 0.073 0.000 0.806 232 G HN 1.249 nan 8.290 nan 0.000 0.568 233 G N -0.032 108.783 108.800 0.025 0.000 2.298 233 G HA2 0.611 4.571 3.960 -0.000 0.000 0.309 233 G HA3 0.611 4.571 3.960 -0.000 0.000 0.309 233 G C 1.224 176.132 174.900 0.013 0.000 1.279 233 G CA 1.198 46.305 45.100 0.012 0.000 1.042 233 G HN 3.024 nan 8.290 nan 0.000 0.480 234 G N -1.074 107.730 108.800 0.007 0.000 2.141 234 G HA2 0.268 4.228 3.960 -0.000 0.000 0.195 234 G HA3 0.268 4.228 3.960 -0.000 0.000 0.195 234 G C 0.691 175.596 174.900 0.009 0.000 1.012 234 G CA 1.475 46.579 45.100 0.007 0.000 0.696 234 G HN 2.406 nan 8.290 nan 0.000 0.508 235 E N -2.545 117.659 120.200 0.007 0.000 5.086 235 E HA -0.158 4.192 4.350 -0.000 0.000 0.187 235 E C 1.125 177.730 176.600 0.007 0.000 1.056 235 E CA 3.340 59.744 56.400 0.006 0.000 2.105 235 E CB -1.421 28.282 29.700 0.005 0.000 1.787 235 E HN 2.320 nan 8.360 nan 0.000 0.445 236 G N -1.700 107.107 108.800 0.011 0.000 1.885 236 G HA2 0.495 4.454 3.960 -0.000 0.000 0.309 236 G HA3 0.495 4.454 3.960 -0.000 0.000 0.309 236 G C -0.133 174.777 174.900 0.017 0.000 1.751 236 G CA 0.005 45.112 45.100 0.012 0.000 0.949 236 G HN 0.219 nan 8.290 nan 0.000 0.564 237 R N 0.747 121.260 120.500 0.023 0.000 3.957 237 R HA -0.274 4.066 4.340 -0.000 0.000 0.247 237 R C 0.943 177.279 176.300 0.060 0.000 0.383 237 R CA 1.570 57.691 56.100 0.035 0.000 0.955 237 R CB -1.794 28.518 30.300 0.021 0.000 0.946 237 R HN 1.452 nan 8.270 nan 0.000 0.580 238 N N -1.689 117.047 118.700 0.060 0.000 6.841 238 N HA -0.167 4.573 4.740 -0.000 0.000 0.420 238 N C 0.116 175.738 175.510 0.187 0.000 0.944 238 N CA 1.532 54.631 53.050 0.080 0.000 1.444 238 N CB -1.008 37.507 38.487 0.046 0.000 0.807 238 N HN 0.540 nan 8.380 nan 0.000 0.332 239 F N -1.750 118.166 119.950 -0.056 0.000 1.871 239 F HA 0.351 4.878 4.527 -0.000 0.000 0.233 239 F C 1.521 177.273 175.800 -0.081 0.000 1.275 239 F CA 1.209 59.155 58.000 -0.090 0.000 1.219 239 F CB -0.579 38.344 39.000 -0.127 0.000 2.061 239 F HN 0.879 nan 8.300 nan 0.000 0.111 240 G N 2.718 111.545 108.800 0.045 0.000 2.205 240 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.269 240 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.269 240 G C 0.272 175.059 174.900 -0.190 0.000 0.977 240 G CA 0.909 45.974 45.100 -0.059 0.000 0.652 240 G HN 0.331 nan 8.290 nan 0.000 0.539 241 K N 0.077 120.186 120.400 -0.484 0.000 2.118 241 K HA 0.342 4.662 4.320 -0.000 0.000 0.240 241 K C -0.046 176.404 176.600 -0.249 0.000 1.035 241 K CA -0.458 55.569 56.287 -0.435 0.000 0.899 241 K CB 0.333 32.363 32.500 -0.785 0.000 1.085 241 K HN 0.366 nan 8.250 nan 0.000 0.498 242 H N 1.757 120.808 119.070 -0.032 0.000 2.643 242 H HA 0.191 4.747 4.556 -0.000 0.000 0.259 242 H C -2.091 173.332 175.328 0.159 0.000 1.298 242 H CA -1.806 54.285 56.048 0.071 0.000 1.301 242 H CB 0.334 30.126 29.762 0.050 0.000 1.422 242 H HN 0.144 nan 8.280 nan 0.000 0.521 243 P HA -0.188 nan 4.420 nan 0.000 0.251 243 P C -0.131 177.387 177.300 0.363 0.000 1.116 243 P CA 0.710 64.065 63.100 0.425 0.000 0.776 243 P CB 0.173 32.049 31.700 0.294 0.000 0.701 244 V N 0.594 120.750 119.914 0.403 0.000 3.156 244 V HA 0.815 4.935 4.120 -0.000 0.000 0.311 244 V C 0.166 176.323 176.094 0.106 0.000 1.208 244 V CA -0.796 61.610 62.300 0.176 0.000 1.063 244 V CB 1.729 33.592 31.823 0.068 0.000 1.098 244 V HN 0.458 nan 8.190 nan 0.000 0.452 245 T N -1.964 112.652 114.554 0.103 0.000 2.918 245 T HA 0.514 4.864 4.350 -0.000 0.000 0.283 245 T C -1.701 172.904 174.700 -0.158 0.000 1.001 245 T CA -1.798 60.404 62.100 0.170 0.000 1.041 245 T CB 1.261 70.406 68.868 0.463 0.000 1.028 245 T HN 0.698 nan 8.240 nan 0.000 0.511 246 P HA -0.051 nan 4.420 nan 0.000 0.231 246 P C 0.057 176.757 177.300 -1.000 0.000 1.154 246 P CA 0.933 63.386 63.100 -1.079 0.000 0.762 246 P CB -0.076 30.990 31.700 -1.056 0.000 0.790 247 W N -1.083 120.106 121.300 -0.184 0.000 2.693 247 W HA 0.359 5.019 4.660 -0.001 0.000 0.415 247 W C 1.087 177.537 176.519 -0.116 0.000 0.932 247 W CA -0.024 57.249 57.345 -0.120 0.000 2.200 247 W CB -0.140 29.279 29.460 -0.070 0.000 1.188 247 W HN 0.133 nan 8.180 nan 0.000 0.665 248 G N 1.109 109.893 108.800 -0.027 0.000 2.284 248 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.268 248 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.268 248 G C 0.375 175.302 174.900 0.044 0.000 0.980 248 G CA 0.638 45.722 45.100 -0.027 0.000 0.631 248 G HN 0.059 nan 8.290 nan 0.000 0.548 249 V N 3.763 123.744 119.914 0.112 0.000 2.644 249 V HA 0.188 4.308 4.120 -0.000 0.000 0.305 249 V C 1.179 177.330 176.094 0.094 0.000 1.053 249 V CA 0.533 62.892 62.300 0.099 0.000 1.186 249 V CB 0.940 32.830 31.823 0.111 0.000 0.895 249 V HN 0.639 nan 8.190 nan 0.000 0.490 250 Q N 4.150 123.996 119.800 0.075 0.000 2.417 250 Q HA 0.393 4.733 4.340 -0.000 0.000 0.241 250 Q C -0.001 176.060 176.000 0.101 0.000 1.008 250 Q CA -0.237 55.620 55.803 0.090 0.000 0.901 250 Q CB 0.517 29.298 28.738 0.071 0.000 1.259 250 Q HN 0.727 nan 8.270 nan 0.000 0.489 251 T N -0.281 114.347 114.554 0.123 0.000 2.598 251 T HA 0.353 4.702 4.350 -0.000 0.000 0.254 251 T C -0.648 174.114 174.700 0.104 0.000 0.889 251 T CA -0.947 61.225 62.100 0.120 0.000 1.091 251 T CB 0.302 69.265 68.868 0.159 0.000 1.437 251 T HN 0.606 nan 8.240 nan 0.000 0.542 252 K N 1.281 121.739 120.400 0.097 0.000 4.838 252 K HA 0.006 4.326 4.320 -0.000 0.000 0.300 252 K C 0.210 176.847 176.600 0.061 0.000 0.861 252 K CA 1.038 57.371 56.287 0.076 0.000 0.929 252 K CB -1.680 30.870 32.500 0.084 0.000 1.772 252 K HN 1.409 nan 8.250 nan 0.000 0.422 253 G N 1.916 110.745 108.800 0.049 0.000 2.905 253 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.245 253 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.245 253 G C 0.118 175.041 174.900 0.038 0.000 1.004 253 G CA 0.068 45.191 45.100 0.038 0.000 1.089 253 G HN 0.418 nan 8.290 nan 0.000 0.456 254 K N 0.701 121.121 120.400 0.032 0.000 2.585 254 K HA 0.140 4.460 4.320 -0.000 0.000 0.210 254 K C 1.788 178.398 176.600 0.017 0.000 1.294 254 K CA 0.523 56.826 56.287 0.027 0.000 1.025 254 K CB 0.113 32.633 32.500 0.033 0.000 1.076 254 K HN 0.665 nan 8.250 nan 0.000 0.613 255 K N -0.688 119.722 120.400 0.015 0.000 7.382 255 K HA -0.345 3.975 4.320 -0.000 0.000 0.476 255 K C 0.798 177.400 176.600 0.003 0.000 0.371 255 K CA 2.903 59.195 56.287 0.008 0.000 1.942 255 K CB -1.881 30.623 32.500 0.006 0.000 0.717 255 K HN 0.394 nan 8.250 nan 0.000 0.835 256 T N -1.434 113.120 114.554 0.001 0.000 10.821 256 T HA -0.349 4.001 4.350 -0.000 0.000 0.414 256 T C 0.386 175.081 174.700 -0.010 0.000 1.476 256 T CA 1.978 64.074 62.100 -0.006 0.000 2.451 256 T CB -1.360 67.502 68.868 -0.010 0.000 2.897 256 T HN 0.472 nan 8.240 nan 0.000 1.057 257 R N 2.503 122.999 120.500 -0.006 0.000 2.474 257 R HA 0.261 4.601 4.340 -0.000 0.000 0.290 257 R C -0.499 175.796 176.300 -0.008 0.000 0.918 257 R CA 1.426 57.522 56.100 -0.007 0.000 1.130 257 R CB -0.475 29.823 30.300 -0.003 0.000 0.881 257 R HN 0.623 nan 8.270 nan 0.000 0.416 258 S N 3.345 119.039 115.700 -0.009 0.000 2.461 258 S HA 0.258 4.728 4.470 -0.000 0.000 0.245 258 S C -0.452 174.144 174.600 -0.008 0.000 1.039 258 S CA -0.706 57.488 58.200 -0.009 0.000 1.077 258 S CB 0.478 63.671 63.200 -0.012 0.000 1.171 258 S HN 0.740 nan 8.310 nan 0.000 0.433 259 N N 2.259 120.956 118.700 -0.006 0.000 3.166 259 N HA 0.342 5.082 4.740 -0.000 0.000 0.242 259 N C 0.609 176.115 175.510 -0.007 0.000 1.017 259 N CA 0.761 53.810 53.050 -0.002 0.000 1.113 259 N CB 0.024 38.516 38.487 0.008 0.000 1.629 259 N HN 0.610 nan 8.380 nan 0.000 0.601 260 K N -0.473 119.918 120.400 -0.015 0.000 5.503 260 K HA -0.294 4.026 4.320 -0.000 0.000 0.447 260 K C 1.342 177.923 176.600 -0.032 0.000 0.396 260 K CA 1.750 58.021 56.287 -0.027 0.000 1.904 260 K CB -1.016 31.470 32.500 -0.024 0.000 0.786 260 K HN 0.159 nan 8.250 nan 0.000 0.639 261 R N 1.590 122.084 120.500 -0.011 0.000 2.200 261 R HA -0.106 4.234 4.340 -0.000 0.000 0.234 261 R C 1.540 177.853 176.300 0.021 0.000 1.127 261 R CA 2.139 58.241 56.100 0.002 0.000 0.989 261 R CB -0.062 30.250 30.300 0.021 0.000 0.869 261 R HN 0.585 nan 8.270 nan 0.000 0.459 262 T N -4.116 110.456 114.554 0.029 0.000 3.170 262 T HA 0.134 4.483 4.350 -0.000 0.000 0.288 262 T C 0.516 175.221 174.700 0.010 0.000 0.992 262 T CA -0.387 61.769 62.100 0.093 0.000 0.909 262 T CB 0.436 69.411 68.868 0.178 0.000 1.133 262 T HN -0.054 nan 8.240 nan 0.000 0.530 263 D N 2.509 122.879 120.400 -0.051 0.000 2.126 263 D HA -0.141 4.498 4.640 -0.000 0.000 0.190 263 D C 1.897 178.120 176.300 -0.128 0.000 1.001 263 D CA 1.359 55.319 54.000 -0.067 0.000 0.841 263 D CB -0.113 40.646 40.800 -0.068 0.000 0.949 263 D HN 0.477 nan 8.370 nan 0.000 0.446 264 K N 0.042 120.284 120.400 -0.262 0.000 1.986 264 K HA -0.237 4.083 4.320 -0.000 0.000 0.230 264 K C 2.203 178.609 176.600 -0.323 0.000 1.048 264 K CA 1.843 57.895 56.287 -0.393 0.000 1.008 264 K CB -0.720 31.360 32.500 -0.700 0.000 0.737 264 K HN 0.165 nan 8.250 nan 0.000 0.447 265 F N 0.671 120.544 119.950 -0.129 0.000 2.257 265 F HA -0.180 4.347 4.527 -0.000 0.000 0.302 265 F C 1.003 176.747 175.800 -0.094 0.000 1.056 265 F CA -0.132 57.777 58.000 -0.150 0.000 1.353 265 F CB -0.311 38.603 39.000 -0.143 0.000 1.064 265 F HN 0.059 nan 8.300 nan 0.000 0.520 266 I N 0.030 120.639 120.570 0.065 0.000 2.322 266 I HA 0.002 4.172 4.170 -0.000 0.000 0.292 266 I C 0.915 177.035 176.117 0.006 0.000 1.060 266 I CA -0.242 61.080 61.300 0.037 0.000 1.309 266 I CB 0.857 38.870 38.000 0.023 0.000 1.415 266 I HN -0.173 nan 8.210 nan 0.000 0.492 267 V N 6.103 126.025 119.914 0.014 0.000 2.379 267 V HA 0.131 4.251 4.120 -0.000 0.000 0.243 267 V C 1.048 177.144 176.094 0.004 0.000 1.035 267 V CA 0.938 63.240 62.300 0.005 0.000 1.035 267 V CB -0.196 31.636 31.823 0.015 0.000 0.673 267 V HN 0.721 nan 8.190 nan 0.000 0.457 268 R N 0.604 121.110 120.500 0.009 0.000 2.522 268 R HA 0.307 4.647 4.340 -0.000 0.000 0.283 268 R C -1.004 175.301 176.300 0.008 0.000 1.074 268 R CA -0.672 55.433 56.100 0.008 0.000 0.925 268 R CB 1.461 31.767 30.300 0.010 0.000 1.205 268 R HN 0.091 nan 8.270 nan 0.000 0.436 269 R N 2.716 123.220 120.500 0.005 0.000 2.594 269 R HA 0.120 4.459 4.340 -0.000 0.000 0.272 269 R C 0.222 176.525 176.300 0.006 0.000 1.074 269 R CA -0.242 55.861 56.100 0.005 0.000 1.105 269 R CB 0.376 30.678 30.300 0.003 0.000 1.008 269 R HN 0.730 nan 8.270 nan 0.000 0.472 270 R N 0.280 120.783 120.500 0.004 0.000 2.861 270 R HA 0.177 4.517 4.340 -0.000 0.000 0.268 270 R C -0.361 175.942 176.300 0.004 0.000 1.027 270 R CA 0.002 56.104 56.100 0.004 0.000 1.163 270 R CB 0.312 30.612 30.300 -0.000 0.000 1.060 270 R HN 0.410 nan 8.270 nan 0.000 0.483 271 S N 0.000 115.703 115.700 0.004 0.000 2.498 271 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 271 S CA 0.000 58.203 58.200 0.005 0.000 1.107 271 S CB 0.000 63.204 63.200 0.006 0.000 0.593 271 S HN 0.000 nan 8.310 nan 0.000 0.517