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 2qp1_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 0.032 0.000 1.274 1 A CA 0.000 52.054 52.037 0.029 0.000 0.836 1 A CB 0.000 19.013 19.000 0.021 0.000 0.831 2 V N -1.711 118.219 119.914 0.027 0.000 2.244 2 V HA 0.287 4.407 4.120 -0.000 0.000 0.244 2 V C 1.158 177.268 176.094 0.026 0.000 1.042 2 V CA 1.058 63.373 62.300 0.026 0.000 1.006 2 V CB -1.782 30.052 31.823 0.019 0.000 0.641 2 V HN 2.163 nan 8.190 nan 0.000 0.446 3 V N 1.238 121.165 119.914 0.021 0.000 3.548 3 V HA -0.166 3.954 4.120 -0.000 0.000 0.496 3 V C 0.884 176.991 176.094 0.021 0.000 0.682 3 V CA 1.010 63.322 62.300 0.020 0.000 2.033 3 V CB -1.083 30.755 31.823 0.024 0.000 2.463 3 V HN 0.794 nan 8.190 nan 0.000 0.506 4 K N 2.090 122.499 120.400 0.015 0.000 3.073 4 K HA 0.602 4.922 4.320 -0.000 0.000 0.232 4 K C 0.231 176.844 176.600 0.022 0.000 1.135 4 K CA 0.640 56.936 56.287 0.014 0.000 1.428 4 K CB 0.367 32.867 32.500 0.001 0.000 1.921 4 K HN 0.926 nan 8.250 nan 0.000 0.546 5 C N 1.180 120.490 119.300 0.017 0.000 3.234 5 C HA 0.171 4.631 4.460 -0.000 0.000 0.439 5 C C -1.223 173.778 174.990 0.018 0.000 0.946 5 C CA -1.219 57.814 59.018 0.026 0.000 1.193 5 C CB 1.093 28.859 27.740 0.045 0.000 1.579 5 C HN 0.466 nan 8.230 nan 0.000 0.614 6 K N 3.420 123.830 120.400 0.017 0.000 2.451 6 K HA 0.145 4.465 4.320 -0.000 0.000 0.280 6 K C -2.050 174.562 176.600 0.020 0.000 1.020 6 K CA -0.901 55.393 56.287 0.013 0.000 1.008 6 K CB 0.625 33.132 32.500 0.013 0.000 0.917 6 K HN 0.353 nan 8.250 nan 0.000 0.478 7 P HA -0.018 nan 4.420 nan 0.000 0.286 7 P C 0.781 178.097 177.300 0.027 0.000 1.577 7 P CA 0.377 63.492 63.100 0.024 0.000 0.805 7 P CB -0.021 31.683 31.700 0.008 0.000 1.706 8 T N -1.944 112.627 114.554 0.028 0.000 2.869 8 T HA -0.096 4.254 4.350 -0.000 0.000 0.270 8 T C 0.710 175.428 174.700 0.029 0.000 1.082 8 T CA 1.559 63.674 62.100 0.026 0.000 1.123 8 T CB -0.215 68.669 68.868 0.026 0.000 0.856 8 T HN 0.376 nan 8.240 nan 0.000 0.499 9 S N 0.113 115.835 115.700 0.037 0.000 2.567 9 S HA 0.574 5.044 4.470 -0.000 0.000 0.270 9 S C -3.369 171.258 174.600 0.045 0.000 1.152 9 S CA -1.325 56.897 58.200 0.036 0.000 0.835 9 S CB 1.753 64.974 63.200 0.035 0.000 1.115 9 S HN 0.057 nan 8.310 nan 0.000 0.459 10 P HA 0.413 nan 4.420 nan 0.000 0.271 10 P C 1.166 178.477 177.300 0.018 0.000 1.216 10 P CA 1.378 64.498 63.100 0.033 0.000 0.776 10 P CB 0.497 32.206 31.700 0.016 0.000 0.881 11 G N 3.294 112.094 108.800 -0.000 0.000 2.579 11 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.222 11 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.222 11 G C 1.036 175.942 174.900 0.010 0.000 1.201 11 G CA 0.045 45.123 45.100 -0.038 0.000 0.710 11 G HN 0.630 nan 8.290 nan 0.000 0.516 12 R N 1.182 121.715 120.500 0.053 0.000 2.568 12 R HA 0.330 4.670 4.340 -0.000 0.000 0.288 12 R C 1.959 178.323 176.300 0.106 0.000 1.077 12 R CA 0.285 56.432 56.100 0.079 0.000 1.102 12 R CB -0.191 30.154 30.300 0.075 0.000 1.278 12 R HN 0.514 nan 8.270 nan 0.000 0.560 13 R N -0.979 119.627 120.500 0.176 0.000 2.189 13 R HA -0.019 4.321 4.340 -0.000 0.000 0.203 13 R C 0.502 176.920 176.300 0.197 0.000 1.012 13 R CA 0.937 57.158 56.100 0.202 0.000 1.015 13 R CB 0.276 30.738 30.300 0.269 0.000 0.938 13 R HN 0.301 nan 8.270 nan 0.000 0.472 14 H N -1.028 118.044 119.070 0.004 0.000 2.729 14 H HA 0.192 4.748 4.556 -0.000 0.000 0.263 14 H C 0.268 175.600 175.328 0.007 0.000 0.961 14 H CA -0.188 55.861 56.048 0.002 0.000 1.217 14 H CB 0.324 30.082 29.762 -0.006 0.000 1.447 14 H HN -0.173 nan 8.280 nan 0.000 0.496 15 V N 2.745 122.747 119.914 0.147 0.000 2.797 15 V HA -0.116 4.004 4.120 -0.000 0.000 0.264 15 V C 0.205 176.343 176.094 0.075 0.000 0.949 15 V CA 0.459 62.816 62.300 0.095 0.000 1.166 15 V CB -1.248 30.631 31.823 0.094 0.000 0.901 15 V HN 0.080 nan 8.190 nan 0.000 0.464 16 V N 6.974 126.925 119.914 0.062 0.000 2.304 16 V HA 0.192 4.312 4.120 -0.000 0.000 0.262 16 V C 0.786 176.906 176.094 0.044 0.000 1.061 16 V CA -0.469 61.857 62.300 0.043 0.000 0.872 16 V CB 0.739 32.580 31.823 0.030 0.000 1.077 16 V HN 0.809 nan 8.190 nan 0.000 0.480 17 K N 2.825 123.256 120.400 0.051 0.000 2.633 17 K HA 0.445 4.765 4.320 -0.000 0.000 0.283 17 K C -0.159 176.471 176.600 0.050 0.000 1.081 17 K CA 0.151 56.473 56.287 0.058 0.000 0.923 17 K CB 0.385 32.920 32.500 0.059 0.000 1.110 17 K HN 0.394 nan 8.250 nan 0.000 0.480 18 V N 1.029 120.979 119.914 0.061 0.000 3.055 18 V HA 0.199 4.319 4.120 -0.000 0.000 0.249 18 V C -1.386 174.754 176.094 0.076 0.000 1.006 18 V CA -0.749 61.589 62.300 0.063 0.000 0.960 18 V CB 0.725 32.589 31.823 0.067 0.000 1.030 18 V HN 0.470 nan 8.190 nan 0.000 0.508 19 V N 2.725 122.674 119.914 0.059 0.000 2.863 19 V HA 0.775 4.895 4.120 -0.000 0.000 0.307 19 V C 0.109 176.238 176.094 0.058 0.000 1.061 19 V CA -0.376 61.958 62.300 0.057 0.000 1.024 19 V CB 1.909 33.754 31.823 0.037 0.000 1.049 19 V HN 0.805 nan 8.190 nan 0.000 0.471 20 N N 2.672 121.409 118.700 0.061 0.000 2.722 20 N HA 0.353 5.093 4.740 -0.000 0.000 0.242 20 N C -1.805 173.733 175.510 0.047 0.000 1.398 20 N CA -1.279 51.805 53.050 0.056 0.000 0.755 20 N CB 1.712 40.242 38.487 0.072 0.000 1.268 20 N HN 0.569 nan 8.380 nan 0.000 0.522 21 P HA -0.186 nan 4.420 nan 0.000 0.221 21 P C 0.280 177.594 177.300 0.023 0.000 1.141 21 P CA 1.188 64.300 63.100 0.020 0.000 0.794 21 P CB 0.160 31.868 31.700 0.014 0.000 0.764 22 E N -0.569 119.650 120.200 0.031 0.000 2.296 22 E HA 0.215 4.565 4.350 -0.000 0.000 0.196 22 E C -0.357 176.273 176.600 0.051 0.000 1.143 22 E CA -0.447 55.974 56.400 0.034 0.000 1.145 22 E CB -0.359 29.358 29.700 0.028 0.000 1.215 22 E HN 0.132 nan 8.360 nan 0.000 0.447 23 L N 1.420 122.679 121.223 0.060 0.000 2.346 23 L HA 0.240 4.580 4.340 -0.000 0.000 0.276 23 L C -0.279 176.651 176.870 0.101 0.000 1.006 23 L CA -1.125 53.771 54.840 0.093 0.000 0.817 23 L CB 1.321 43.447 42.059 0.112 0.000 1.272 23 L HN 0.232 nan 8.230 nan 0.000 0.421 24 H N 2.558 121.650 119.070 0.036 0.000 3.231 24 H HA -0.065 4.491 4.556 -0.000 0.000 0.280 24 H C 0.608 175.945 175.328 0.016 0.000 0.901 24 H CA 1.016 57.081 56.048 0.030 0.000 1.414 24 H CB 0.514 30.304 29.762 0.048 0.000 1.433 24 H HN 0.484 nan 8.280 nan 0.000 0.549 25 K N 3.465 123.657 120.400 -0.347 0.000 2.426 25 K HA 0.093 4.413 4.320 -0.000 0.000 0.193 25 K C 1.348 177.728 176.600 -0.366 0.000 1.028 25 K CA 0.426 56.550 56.287 -0.271 0.000 1.047 25 K CB 0.699 33.091 32.500 -0.180 0.000 0.821 25 K HN 0.749 nan 8.250 nan 0.000 0.513 26 G N 1.066 109.382 108.800 -0.807 0.000 2.666 26 G HA2 0.149 4.109 3.960 -0.000 0.000 0.207 26 G HA3 0.149 4.109 3.960 -0.000 0.000 0.207 26 G C -0.654 174.230 174.900 -0.027 0.000 1.481 26 G CA -0.273 44.567 45.100 -0.433 0.000 1.071 26 G HN -0.058 nan 8.290 nan 0.000 0.572 27 K N 0.769 121.306 120.400 0.228 0.000 2.123 27 K HA 0.482 4.802 4.320 -0.000 0.000 0.248 27 K C -2.072 174.714 176.600 0.309 0.000 0.969 27 K CA -1.850 54.573 56.287 0.227 0.000 0.882 27 K CB 1.656 34.239 32.500 0.138 0.000 1.080 27 K HN 0.199 nan 8.250 nan 0.000 0.441 28 P HA 0.028 nan 4.420 nan 0.000 0.274 28 P C -0.507 176.932 177.300 0.231 0.000 1.246 28 P CA -0.335 62.898 63.100 0.222 0.000 0.795 28 P CB 0.352 32.184 31.700 0.220 0.000 1.006 29 F N 1.543 121.528 119.950 0.058 0.000 2.604 29 F HA 0.209 4.736 4.527 0.000 0.000 0.337 29 F C 1.626 177.415 175.800 -0.018 0.000 1.294 29 F CA -0.627 57.351 58.000 -0.036 0.000 1.066 29 F CB -1.052 37.845 39.000 -0.172 0.000 1.391 29 F HN 0.470 nan 8.300 nan 0.000 0.652 30 A N 7.019 129.765 122.820 -0.124 0.000 1.923 30 A HA -0.214 4.106 4.320 -0.000 0.000 0.222 30 A C -0.502 176.892 177.584 -0.316 0.000 1.258 30 A CA 1.845 53.777 52.037 -0.176 0.000 0.670 30 A CB -2.261 16.660 19.000 -0.132 0.000 0.834 30 A HN 0.627 nan 8.150 nan 0.000 0.470 31 P HA 0.095 nan 4.420 nan 0.000 0.299 31 P C -0.157 176.889 177.300 -0.423 0.000 1.515 31 P CA 0.833 63.610 63.100 -0.538 0.000 0.770 31 P CB -0.428 30.852 31.700 -0.701 0.000 1.614 32 L N -0.793 120.261 121.223 -0.283 0.000 3.449 32 L HA 0.320 4.660 4.340 -0.000 0.000 0.347 32 L C 0.093 176.931 176.870 -0.053 0.000 1.333 32 L CA 0.012 54.767 54.840 -0.142 0.000 0.905 32 L CB 0.387 42.366 42.059 -0.133 0.000 1.348 32 L HN -0.058 nan 8.230 nan 0.000 0.611 33 L N 0.468 121.653 121.223 -0.063 0.000 2.257 33 L HA 0.661 5.001 4.340 -0.000 0.000 0.257 33 L C -0.815 176.043 176.870 -0.021 0.000 1.033 33 L CA -0.643 54.182 54.840 -0.024 0.000 0.835 33 L CB 2.361 44.434 42.059 0.023 0.000 1.398 33 L HN 0.126 nan 8.230 nan 0.000 0.429 34 E N 0.082 120.303 120.200 0.035 0.000 2.716 34 E HA 0.223 4.573 4.350 -0.000 0.000 0.379 34 E C -0.898 175.770 176.600 0.113 0.000 0.969 34 E CA -0.784 55.651 56.400 0.059 0.000 0.735 34 E CB 0.996 30.724 29.700 0.047 0.000 1.498 34 E HN 0.410 nan 8.360 nan 0.000 0.395 35 K N 1.500 121.952 120.400 0.087 0.000 2.373 35 K HA -0.297 4.023 4.320 -0.000 0.000 0.170 35 K C 0.069 176.742 176.600 0.121 0.000 1.479 35 K CA 1.837 58.178 56.287 0.089 0.000 0.737 35 K CB -0.706 31.837 32.500 0.072 0.000 0.601 35 K HN 0.847 nan 8.250 nan 0.000 0.972 36 N N -2.303 116.454 118.700 0.096 0.000 2.523 36 N HA -0.084 4.656 4.740 -0.000 0.000 0.294 36 N C -1.509 174.029 175.510 0.047 0.000 0.764 36 N CA 1.117 54.217 53.050 0.082 0.000 1.116 36 N CB -0.089 38.453 38.487 0.092 0.000 2.231 36 N HN 0.544 nan 8.380 nan 0.000 1.362 37 S N 1.422 117.151 115.700 0.048 0.000 3.066 37 S HA -0.114 4.356 4.470 -0.000 0.000 0.845 37 S C -0.665 173.952 174.600 0.028 0.000 0.957 37 S CA 0.191 58.412 58.200 0.035 0.000 1.344 37 S CB -0.313 62.905 63.200 0.029 0.000 0.987 37 S HN 0.303 nan 8.310 nan 0.000 0.359 38 K N 2.393 122.811 120.400 0.030 0.000 2.350 38 K HA 0.262 4.582 4.320 -0.000 0.000 0.279 38 K C 1.618 178.231 176.600 0.021 0.000 1.027 38 K CA 0.418 56.722 56.287 0.028 0.000 0.969 38 K CB 1.115 33.635 32.500 0.034 0.000 0.954 38 K HN 0.795 nan 8.250 nan 0.000 0.474 39 S N 1.410 117.120 115.700 0.016 0.000 2.441 39 S HA 0.039 4.509 4.470 -0.000 0.000 0.224 39 S C 1.374 175.983 174.600 0.016 0.000 1.043 39 S CA 0.649 58.856 58.200 0.012 0.000 0.948 39 S CB -0.076 63.126 63.200 0.004 0.000 0.810 39 S HN 0.833 nan 8.310 nan 0.000 0.504 40 G N 0.934 109.747 108.800 0.021 0.000 2.184 40 G HA2 0.072 4.032 3.960 -0.000 0.000 0.264 40 G HA3 0.072 4.032 3.960 -0.000 0.000 0.264 40 G C 1.220 176.134 174.900 0.023 0.000 0.975 40 G CA 0.527 45.642 45.100 0.026 0.000 0.642 40 G HN 1.901 nan 8.290 nan 0.000 0.536 41 G N -1.614 107.195 108.800 0.015 0.000 2.157 41 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.239 41 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.239 41 G C 0.344 175.247 174.900 0.004 0.000 0.982 41 G CA 0.963 46.068 45.100 0.008 0.000 0.650 41 G HN 0.988 nan 8.290 nan 0.000 0.527 42 R N 0.433 120.937 120.500 0.006 0.000 2.531 42 R HA 0.597 4.937 4.340 -0.000 0.000 0.273 42 R C 0.817 177.117 176.300 -0.001 0.000 1.070 42 R CA -0.007 56.096 56.100 0.005 0.000 1.112 42 R CB 0.412 30.717 30.300 0.008 0.000 1.049 42 R HN 0.483 nan 8.270 nan 0.000 0.508 43 N N -0.301 118.398 118.700 -0.002 0.000 2.620 43 N HA 0.105 4.845 4.740 -0.000 0.000 0.307 43 N C 0.197 175.704 175.510 -0.004 0.000 1.316 43 N CA -0.812 52.234 53.050 -0.007 0.000 0.931 43 N CB 0.605 39.086 38.487 -0.010 0.000 1.116 43 N HN 0.398 nan 8.380 nan 0.000 0.573 44 N N 0.571 119.267 118.700 -0.006 0.000 2.331 44 N HA -0.059 4.681 4.740 -0.000 0.000 0.180 44 N C 0.455 175.964 175.510 -0.002 0.000 1.019 44 N CA 0.777 53.824 53.050 -0.004 0.000 0.881 44 N CB -0.424 38.059 38.487 -0.006 0.000 0.972 44 N HN 0.466 nan 8.380 nan 0.000 0.435 45 N N 0.246 118.945 118.700 -0.002 0.000 2.463 45 N HA 0.007 4.747 4.740 -0.000 0.000 0.181 45 N C 1.186 176.698 175.510 0.004 0.000 1.078 45 N CA 0.966 54.017 53.050 0.001 0.000 0.902 45 N CB 0.469 38.956 38.487 0.001 0.000 0.970 45 N HN 0.330 nan 8.380 nan 0.000 0.451 46 G N 0.945 109.747 108.800 0.004 0.000 2.175 46 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.244 46 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.244 46 G C 0.057 174.963 174.900 0.009 0.000 0.982 46 G CA -0.332 44.772 45.100 0.007 0.000 0.641 46 G HN 0.178 nan 8.290 nan 0.000 0.527 47 R N 0.218 120.724 120.500 0.009 0.000 2.490 47 R HA 0.449 4.789 4.340 -0.000 0.000 0.278 47 R C 0.779 177.089 176.300 0.015 0.000 1.069 47 R CA -0.663 55.446 56.100 0.015 0.000 1.080 47 R CB 0.582 30.892 30.300 0.017 0.000 1.030 47 R HN 0.324 nan 8.270 nan 0.000 0.491 48 I N 3.110 123.694 120.570 0.023 0.000 2.406 48 I HA -0.073 4.097 4.170 -0.000 0.000 0.293 48 I C 1.770 177.901 176.117 0.024 0.000 1.101 48 I CA 0.132 61.444 61.300 0.021 0.000 1.334 48 I CB 0.682 38.697 38.000 0.025 0.000 1.421 48 I HN 0.725 nan 8.210 nan 0.000 0.513 49 T N 0.917 115.473 114.554 0.003 0.000 2.809 49 T HA -0.048 4.302 4.350 -0.000 0.000 0.260 49 T C 0.965 175.650 174.700 -0.024 0.000 1.039 49 T CA 0.732 62.822 62.100 -0.016 0.000 1.141 49 T CB -0.091 68.757 68.868 -0.034 0.000 0.869 49 T HN 0.449 nan 8.240 nan 0.000 0.437 50 T N 2.786 117.325 114.554 -0.024 0.000 2.788 50 T HA 0.484 4.834 4.350 -0.000 0.000 0.296 50 T C -0.058 174.609 174.700 -0.055 0.000 1.009 50 T CA -0.708 61.369 62.100 -0.038 0.000 0.949 50 T CB 1.153 70.001 68.868 -0.033 0.000 0.946 50 T HN 0.285 nan 8.240 nan 0.000 0.453 51 R N 1.908 122.333 120.500 -0.125 0.000 2.905 51 R HA 0.171 4.511 4.340 -0.000 0.000 0.273 51 R C -0.189 175.949 176.300 -0.270 0.000 1.033 51 R CA -0.180 55.755 56.100 -0.275 0.000 1.182 51 R CB -0.090 29.865 30.300 -0.576 0.000 1.097 51 R HN 0.831 nan 8.270 nan 0.000 0.504 52 H N -0.645 118.451 119.070 0.043 0.000 3.275 52 H HA -0.158 4.398 4.556 -0.000 0.000 0.306 52 H C -0.639 174.707 175.328 0.030 0.000 0.881 52 H CA 0.398 56.465 56.048 0.032 0.000 0.946 52 H CB -0.965 28.816 29.762 0.031 0.000 1.536 52 H HN 0.587 nan 8.280 nan 0.000 0.332 53 I N 1.436 122.085 120.570 0.132 0.000 2.667 53 I HA 0.459 4.629 4.170 -0.000 0.000 0.291 53 I C -0.269 175.888 176.117 0.066 0.000 1.722 53 I CA 0.663 62.014 61.300 0.085 0.000 1.075 53 I CB 0.712 38.749 38.000 0.062 0.000 1.591 53 I HN 0.892 nan 8.210 nan 0.000 0.471 54 G N 3.776 112.615 108.800 0.064 0.000 2.344 54 G HA2 0.562 4.522 3.960 -0.000 0.000 0.282 54 G HA3 0.562 4.522 3.960 -0.000 0.000 0.282 54 G C 0.353 175.291 174.900 0.064 0.000 1.281 54 G CA 0.167 45.300 45.100 0.056 0.000 0.877 54 G HN 1.884 nan 8.290 nan 0.000 0.494 55 G N -0.289 108.546 108.800 0.058 0.000 2.690 55 G HA2 0.362 4.322 3.960 -0.000 0.000 0.334 55 G HA3 0.362 4.322 3.960 -0.000 0.000 0.334 55 G C 2.030 176.985 174.900 0.091 0.000 1.250 55 G CA 2.429 47.571 45.100 0.070 0.000 0.994 55 G HN 3.025 nan 8.290 nan 0.000 0.549 56 G N -1.352 107.531 108.800 0.138 0.000 2.806 56 G HA2 0.023 3.983 3.960 -0.000 0.000 0.236 56 G HA3 0.023 3.983 3.960 -0.000 0.000 0.236 56 G C 0.139 175.135 174.900 0.161 0.000 1.387 56 G CA 1.023 46.233 45.100 0.183 0.000 0.884 56 G HN 1.717 nan 8.290 nan 0.000 0.560 57 H N 0.238 119.368 119.070 0.100 0.000 2.497 57 H HA 0.350 4.906 4.556 -0.000 0.000 0.331 57 H C 1.736 177.097 175.328 0.054 0.000 1.457 57 H CA 0.241 56.324 56.048 0.058 0.000 1.459 57 H CB 1.237 31.018 29.762 0.031 0.000 1.728 57 H HN 0.575 nan 8.280 nan 0.000 0.691 58 K N -0.012 120.558 120.400 0.284 0.000 1.984 58 K HA -0.080 4.240 4.320 -0.000 0.000 0.209 58 K C -0.280 176.448 176.600 0.213 0.000 1.046 58 K CA 1.090 57.501 56.287 0.207 0.000 0.934 58 K CB 0.054 32.665 32.500 0.184 0.000 0.717 58 K HN 0.670 nan 8.250 nan 0.000 0.438 59 Q N -1.414 118.538 119.800 0.254 0.000 3.213 59 Q HA -0.179 4.161 4.340 -0.000 0.000 0.028 59 Q C -1.571 174.512 176.000 0.138 0.000 1.698 59 Q CA 0.334 56.229 55.803 0.154 0.000 0.249 59 Q CB -0.525 28.294 28.738 0.135 0.000 0.584 59 Q HN 0.485 nan 8.270 nan 0.000 0.322 60 A N 3.497 126.400 122.820 0.138 0.000 2.319 60 A HA 0.558 4.878 4.320 -0.000 0.000 0.310 60 A C -1.267 176.444 177.584 0.211 0.000 1.152 60 A CA -0.469 51.659 52.037 0.151 0.000 0.783 60 A CB 0.852 19.923 19.000 0.119 0.000 1.184 60 A HN 0.593 nan 8.150 nan 0.000 0.474 61 Y N 2.621 122.958 120.300 0.062 0.000 2.497 61 Y HA 0.193 4.743 4.550 -0.000 0.000 0.334 61 Y C 1.017 176.964 175.900 0.078 0.000 1.199 61 Y CA -0.212 57.926 58.100 0.063 0.000 1.425 61 Y CB 0.553 39.050 38.460 0.062 0.000 1.291 61 Y HN 0.912 nan 8.280 nan 0.000 0.562 62 R N 2.951 123.428 120.500 -0.038 0.000 1.357 62 R HA 0.281 4.621 4.340 -0.000 0.000 0.099 62 R C 0.195 176.238 176.300 -0.429 0.000 1.519 62 R CA 0.320 56.350 56.100 -0.117 0.000 1.981 62 R CB -0.174 30.102 30.300 -0.039 0.000 1.068 62 R HN 0.735 nan 8.270 nan 0.000 0.638 63 I N -2.739 117.698 120.570 -0.223 0.000 4.578 63 I HA 0.038 4.208 4.170 -0.000 0.000 0.296 63 I C 1.004 177.061 176.117 -0.099 0.000 1.136 63 I CA 0.631 61.798 61.300 -0.221 0.000 1.344 63 I CB -0.345 37.624 38.000 -0.051 0.000 1.712 63 I HN 0.200 nan 8.210 nan 0.000 0.460 64 V N 1.350 121.271 119.914 0.012 0.000 0.635 64 V HA -0.404 3.716 4.120 -0.000 0.000 0.092 64 V C 0.402 176.345 176.094 -0.252 0.000 1.463 64 V CA 2.421 64.605 62.300 -0.193 0.000 3.271 64 V CB -1.556 29.958 31.823 -0.515 0.000 0.530 64 V HN 0.872 nan 8.190 nan 0.000 0.535 65 D N -1.059 119.149 120.400 -0.320 0.000 4.370 65 D HA -0.119 4.521 4.640 -0.000 0.000 0.238 65 D C -0.374 175.784 176.300 -0.235 0.000 1.104 65 D CA 0.975 54.893 54.000 -0.138 0.000 1.101 65 D CB -1.456 39.324 40.800 -0.034 0.000 0.749 65 D HN 0.514 nan 8.370 nan 0.000 0.351 66 F N 2.375 122.344 119.950 0.033 0.000 2.754 66 F HA 0.228 4.755 4.527 -0.000 0.000 0.297 66 F C 2.417 178.222 175.800 0.008 0.000 1.122 66 F CA -0.226 57.779 58.000 0.008 0.000 1.400 66 F CB -0.118 38.881 39.000 -0.002 0.000 1.117 66 F HN 0.179 nan 8.300 nan 0.000 0.587 67 K N 0.706 121.222 120.400 0.193 0.000 1.991 67 K HA -0.119 4.201 4.320 -0.000 0.000 0.212 67 K C 0.456 177.102 176.600 0.076 0.000 1.049 67 K CA 0.830 57.184 56.287 0.113 0.000 0.932 67 K CB -0.385 32.166 32.500 0.084 0.000 0.717 67 K HN 0.086 nan 8.250 nan 0.000 0.441 68 R N 1.510 122.047 120.500 0.063 0.000 2.164 68 R HA -0.149 4.191 4.340 -0.000 0.000 0.342 68 R C 0.042 176.366 176.300 0.040 0.000 1.144 68 R CA 0.354 56.490 56.100 0.060 0.000 1.018 68 R CB -1.092 29.246 30.300 0.063 0.000 2.924 68 R HN 0.483 nan 8.270 nan 0.000 0.497 69 N N 1.518 120.223 118.700 0.009 0.000 2.871 69 N HA 0.008 4.748 4.740 -0.000 0.000 0.204 69 N C 0.102 175.569 175.510 -0.071 0.000 1.233 69 N CA -0.387 52.650 53.050 -0.022 0.000 1.124 69 N CB -0.236 38.230 38.487 -0.034 0.000 1.414 69 N HN 0.291 nan 8.380 nan 0.000 0.511 70 K N 2.482 122.785 120.400 -0.162 0.000 3.772 70 K HA -0.162 4.158 4.320 -0.000 0.000 0.274 70 K C -1.259 175.223 176.600 -0.196 0.000 0.815 70 K CA 0.379 56.476 56.287 -0.316 0.000 0.642 70 K CB -1.415 30.604 32.500 -0.802 0.000 1.709 70 K HN 0.266 nan 8.250 nan 0.000 0.438 71 D N 0.182 120.525 120.400 -0.095 0.000 2.341 71 D HA 0.307 4.947 4.640 -0.000 0.000 0.245 71 D C 1.508 177.788 176.300 -0.034 0.000 1.106 71 D CA 1.124 55.102 54.000 -0.038 0.000 0.905 71 D CB 0.877 41.666 40.800 -0.020 0.000 1.202 71 D HN 0.456 nan 8.370 nan 0.000 0.426 72 G N 1.105 109.904 108.800 -0.003 0.000 2.184 72 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.264 72 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.264 72 G C 0.190 175.096 174.900 0.010 0.000 0.975 72 G CA -0.110 44.992 45.100 0.003 0.000 0.642 72 G HN 0.440 nan 8.290 nan 0.000 0.536 73 I N 2.191 122.769 120.570 0.013 0.000 2.382 73 I HA 0.373 4.543 4.170 -0.000 0.000 0.285 73 I C -1.840 174.395 176.117 0.198 0.000 1.007 73 I CA -3.136 58.194 61.300 0.051 0.000 1.142 73 I CB 1.040 39.008 38.000 -0.052 0.000 1.289 73 I HN -0.082 nan 8.210 nan 0.000 0.453 74 P HA 0.534 nan 4.420 nan 0.000 0.277 74 P C -0.805 176.580 177.300 0.141 0.000 1.271 74 P CA -0.232 62.950 63.100 0.138 0.000 0.795 74 P CB 1.954 33.691 31.700 0.061 0.000 1.101 75 A N -0.520 122.285 122.820 -0.024 0.000 2.601 75 A HA 0.575 4.895 4.320 -0.000 0.000 0.291 75 A C -1.616 175.877 177.584 -0.153 0.000 1.075 75 A CA -0.528 51.406 52.037 -0.173 0.000 0.671 75 A CB 1.120 19.753 19.000 -0.611 0.000 1.277 75 A HN 0.207 nan 8.150 nan 0.000 0.417 76 V N 1.658 121.480 119.914 -0.153 0.000 2.407 76 V HA 0.431 4.551 4.120 -0.000 0.000 0.291 76 V C 0.327 176.341 176.094 -0.132 0.000 1.018 76 V CA -0.524 61.707 62.300 -0.114 0.000 0.842 76 V CB 1.342 33.118 31.823 -0.078 0.000 0.996 76 V HN 1.334 nan 8.190 nan 0.000 0.426 77 V N 1.815 121.660 119.914 -0.114 0.000 2.519 77 V HA 0.059 4.179 4.120 -0.000 0.000 0.258 77 V C 1.320 177.361 176.094 -0.088 0.000 0.989 77 V CA 0.394 62.633 62.300 -0.102 0.000 1.170 77 V CB -0.953 30.830 31.823 -0.066 0.000 1.066 77 V HN 0.963 nan 8.190 nan 0.000 0.469 78 E N 4.149 124.279 120.200 -0.117 0.000 2.209 78 E HA -0.135 4.215 4.350 -0.000 0.000 0.196 78 E C 0.970 177.526 176.600 -0.073 0.000 0.993 78 E CA 1.642 57.977 56.400 -0.109 0.000 0.819 78 E CB 0.095 29.695 29.700 -0.166 0.000 0.745 78 E HN 1.008 nan 8.360 nan 0.000 0.477 79 R N -1.603 118.861 120.500 -0.059 0.000 2.944 79 R HA 0.424 4.764 4.340 -0.000 0.000 0.270 79 R C -1.682 174.619 176.300 0.002 0.000 0.989 79 R CA -0.805 55.285 56.100 -0.018 0.000 0.853 79 R CB 0.597 30.884 30.300 -0.022 0.000 1.430 79 R HN -0.091 nan 8.270 nan 0.000 0.450 80 L N 1.084 122.326 121.223 0.032 0.000 2.372 80 L HA 0.510 4.850 4.340 -0.000 0.000 0.274 80 L C -0.667 176.242 176.870 0.065 0.000 0.988 80 L CA -0.527 54.333 54.840 0.034 0.000 0.833 80 L CB 2.019 44.098 42.059 0.033 0.000 1.236 80 L HN 0.599 nan 8.230 nan 0.000 0.410 81 E N 1.526 121.747 120.200 0.034 0.000 2.232 81 E HA 0.261 4.611 4.350 -0.000 0.000 0.264 81 E C -1.559 175.074 176.600 0.054 0.000 0.973 81 E CA -0.848 55.590 56.400 0.064 0.000 0.849 81 E CB 2.583 32.291 29.700 0.012 0.000 1.198 81 E HN 0.332 nan 8.360 nan 0.000 0.407 82 Y N 1.693 121.983 120.300 -0.017 0.000 2.313 82 Y HA 0.171 4.721 4.550 -0.000 0.000 0.332 82 Y C -0.759 175.107 175.900 -0.056 0.000 1.071 82 Y CA -0.305 57.779 58.100 -0.026 0.000 1.169 82 Y CB 0.880 39.339 38.460 -0.002 0.000 1.192 82 Y HN 0.293 nan 8.280 nan 0.000 0.487 83 D N 7.980 128.138 120.400 -0.403 0.000 2.481 83 D HA 0.305 4.945 4.640 -0.000 0.000 0.246 83 D C -2.341 173.752 176.300 -0.345 0.000 1.109 83 D CA -2.157 51.690 54.000 -0.254 0.000 0.845 83 D CB 2.565 43.235 40.800 -0.216 0.000 1.160 83 D HN 0.352 nan 8.370 nan 0.000 0.534 84 P HA 0.032 nan 4.420 nan 0.000 0.219 84 P C 0.668 177.966 177.300 -0.004 0.000 1.154 84 P CA 0.661 63.760 63.100 -0.002 0.000 0.826 84 P CB 0.436 32.229 31.700 0.155 0.000 0.795 85 N N -0.470 118.248 118.700 0.030 0.000 2.348 85 N HA -0.143 4.597 4.740 -0.000 0.000 0.185 85 N C 1.104 176.613 175.510 -0.003 0.000 1.019 85 N CA 0.882 53.949 53.050 0.028 0.000 0.880 85 N CB -0.265 38.289 38.487 0.112 0.000 0.965 85 N HN 0.300 nan 8.380 nan 0.000 0.437 86 R N -1.486 118.996 120.500 -0.031 0.000 3.121 86 R HA 0.478 4.818 4.340 -0.000 0.000 0.242 86 R C 0.302 176.524 176.300 -0.130 0.000 1.402 86 R CA -0.288 55.783 56.100 -0.049 0.000 1.042 86 R CB 0.532 30.833 30.300 0.002 0.000 1.410 86 R HN 0.015 nan 8.270 nan 0.000 0.494 87 S N -0.552 115.051 115.700 -0.162 0.000 2.499 87 S HA 0.265 4.735 4.470 -0.000 0.000 0.225 87 S C 1.168 175.608 174.600 -0.267 0.000 1.050 87 S CA 0.028 58.041 58.200 -0.311 0.000 0.928 87 S CB -0.025 62.915 63.200 -0.434 0.000 0.803 87 S HN 0.774 nan 8.310 nan 0.000 0.506 88 A N 2.077 124.807 122.820 -0.149 0.000 2.364 88 A HA 0.348 4.668 4.320 -0.000 0.000 0.258 88 A C 0.180 177.691 177.584 -0.122 0.000 1.131 88 A CA -0.155 51.829 52.037 -0.089 0.000 0.800 88 A CB -0.292 18.700 19.000 -0.013 0.000 1.086 88 A HN 0.603 nan 8.150 nan 0.000 0.508 89 N N 0.226 118.879 118.700 -0.079 0.000 2.706 89 N HA 0.307 5.047 4.740 -0.000 0.000 0.240 89 N C -0.605 174.851 175.510 -0.089 0.000 1.039 89 N CA -0.680 52.315 53.050 -0.092 0.000 0.888 89 N CB 0.197 38.660 38.487 -0.042 0.000 1.128 89 N HN 0.477 nan 8.380 nan 0.000 0.512 90 I N 2.079 122.556 120.570 -0.155 0.000 3.003 90 I HA -0.008 4.162 4.170 -0.000 0.000 0.294 90 I C 0.790 176.822 176.117 -0.141 0.000 1.237 90 I CA 0.436 61.611 61.300 -0.209 0.000 1.417 90 I CB 0.126 37.863 38.000 -0.439 0.000 1.340 90 I HN 0.423 nan 8.210 nan 0.000 0.594 91 A N 5.969 128.746 122.820 -0.072 0.000 2.455 91 A HA 0.559 4.879 4.320 -0.000 0.000 0.300 91 A C -0.482 177.183 177.584 0.135 0.000 1.040 91 A CA -0.545 51.502 52.037 0.016 0.000 0.697 91 A CB 1.332 20.331 19.000 -0.002 0.000 1.265 91 A HN 0.492 nan 8.150 nan 0.000 0.407 92 L N 1.632 122.938 121.223 0.138 0.000 2.367 92 L HA 0.421 4.761 4.340 -0.000 0.000 0.215 92 L C 1.292 178.109 176.870 -0.087 0.000 1.197 92 L CA 1.262 56.129 54.840 0.046 0.000 0.836 92 L CB 1.130 43.127 42.059 -0.104 0.000 1.242 92 L HN 0.977 nan 8.230 nan 0.000 0.553 93 V N -0.805 118.984 119.914 -0.207 0.000 3.417 93 V HA 0.200 4.320 4.120 -0.000 0.000 0.196 93 V C -0.416 175.480 176.094 -0.331 0.000 1.508 93 V CA 0.352 62.480 62.300 -0.287 0.000 1.178 93 V CB 0.159 31.742 31.823 -0.399 0.000 1.135 93 V HN 0.761 nan 8.190 nan 0.000 0.526 94 L N 1.727 122.766 121.223 -0.306 0.000 3.271 94 L HA -0.201 4.139 4.340 -0.000 0.000 0.625 94 L C -0.853 175.908 176.870 -0.182 0.000 1.016 94 L CA 0.830 55.543 54.840 -0.212 0.000 1.256 94 L CB -1.230 40.715 42.059 -0.190 0.000 1.457 94 L HN 0.461 nan 8.230 nan 0.000 0.754 95 Y N 4.304 124.564 120.300 -0.067 0.000 2.296 95 Y HA 0.181 4.731 4.550 -0.000 0.000 0.343 95 Y C 1.737 177.614 175.900 -0.040 0.000 1.292 95 Y CA -0.141 57.932 58.100 -0.045 0.000 1.490 95 Y CB 0.391 38.829 38.460 -0.036 0.000 1.359 95 Y HN 0.417 nan 8.280 nan 0.000 0.599 96 K N 0.473 120.971 120.400 0.163 0.000 2.515 96 K HA -0.125 4.195 4.320 -0.000 0.000 0.196 96 K C 0.433 177.071 176.600 0.063 0.000 1.038 96 K CA 0.854 57.186 56.287 0.076 0.000 0.967 96 K CB -0.180 32.356 32.500 0.060 0.000 0.780 96 K HN 0.604 nan 8.250 nan 0.000 0.483 97 D N 0.313 120.766 120.400 0.088 0.000 2.370 97 D HA 0.049 4.689 4.640 -0.000 0.000 0.230 97 D C 0.903 177.228 176.300 0.042 0.000 1.143 97 D CA 0.236 54.260 54.000 0.040 0.000 0.834 97 D CB -0.068 40.732 40.800 -0.001 0.000 0.944 97 D HN 0.318 nan 8.370 nan 0.000 0.504 98 G N 0.960 109.788 108.800 0.048 0.000 2.205 98 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.269 98 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.269 98 G C 0.377 175.304 174.900 0.044 0.000 0.977 98 G CA 0.579 45.698 45.100 0.032 0.000 0.652 98 G HN 0.489 nan 8.290 nan 0.000 0.539 99 E N 0.395 120.643 120.200 0.081 0.000 2.301 99 E HA 0.462 4.812 4.350 -0.000 0.000 0.275 99 E C 0.243 176.912 176.600 0.116 0.000 1.030 99 E CA -0.807 55.652 56.400 0.098 0.000 0.852 99 E CB 0.423 30.176 29.700 0.088 0.000 1.060 99 E HN 0.181 nan 8.360 nan 0.000 0.401 100 R N 3.386 123.926 120.500 0.066 0.000 2.514 100 R HA 0.541 4.881 4.340 -0.000 0.000 0.301 100 R C -0.111 176.177 176.300 -0.020 0.000 0.962 100 R CA -0.524 55.543 56.100 -0.056 0.000 0.882 100 R CB 1.656 31.820 30.300 -0.227 0.000 1.143 100 R HN 0.597 nan 8.270 nan 0.000 0.452 101 R N 0.985 121.420 120.500 -0.108 0.000 2.781 101 R HA 0.425 4.765 4.340 -0.000 0.000 0.269 101 R C -1.107 175.103 176.300 -0.149 0.000 1.025 101 R CA -0.868 55.182 56.100 -0.084 0.000 0.914 101 R CB 1.559 31.924 30.300 0.108 0.000 1.236 101 R HN 0.332 nan 8.270 nan 0.000 0.465 102 Y N 0.380 120.646 120.300 -0.057 0.000 2.534 102 Y HA 0.655 5.205 4.550 -0.000 0.000 0.329 102 Y C 0.153 175.970 175.900 -0.138 0.000 1.154 102 Y CA -0.851 57.188 58.100 -0.102 0.000 1.192 102 Y CB 1.302 39.698 38.460 -0.106 0.000 1.275 102 Y HN 0.318 nan 8.280 nan 0.000 0.491 103 I N 1.046 121.654 120.570 0.062 0.000 2.841 103 I HA 0.077 4.247 4.170 -0.000 0.000 0.298 103 I C -0.198 175.872 176.117 -0.078 0.000 1.304 103 I CA -0.741 60.527 61.300 -0.053 0.000 1.019 103 I CB 2.169 40.153 38.000 -0.027 0.000 1.282 103 I HN 0.324 nan 8.210 nan 0.000 0.432 104 L N 4.035 125.202 121.223 -0.093 0.000 2.127 104 L HA 0.018 4.358 4.340 -0.000 0.000 0.211 104 L C 1.110 177.997 176.870 0.027 0.000 1.089 104 L CA 1.679 56.498 54.840 -0.036 0.000 0.757 104 L CB -1.070 40.992 42.059 0.006 0.000 0.899 104 L HN 0.883 nan 8.230 nan 0.000 0.434 105 A N -1.188 121.668 122.820 0.061 0.000 1.614 105 A HA -0.086 4.234 4.320 -0.000 0.000 0.247 105 A C -2.024 175.607 177.584 0.078 0.000 1.191 105 A CA 0.016 52.086 52.037 0.055 0.000 0.602 105 A CB -1.786 17.221 19.000 0.010 0.000 1.425 105 A HN 0.235 nan 8.150 nan 0.000 0.217 106 P HA 0.183 nan 4.420 nan 0.000 0.307 106 P C 1.086 178.357 177.300 -0.047 0.000 1.306 106 P CA -0.254 62.816 63.100 -0.049 0.000 0.742 106 P CB 0.562 32.158 31.700 -0.172 0.000 1.349 107 K N -0.679 119.671 120.400 -0.082 0.000 2.089 107 K HA -0.119 4.201 4.320 -0.000 0.000 0.210 107 K C 1.567 178.147 176.600 -0.033 0.000 1.048 107 K CA 1.837 58.094 56.287 -0.050 0.000 0.926 107 K CB -1.137 31.324 32.500 -0.065 0.000 0.714 107 K HN 0.592 nan 8.250 nan 0.000 0.448 108 G N 1.792 110.569 108.800 -0.037 0.000 3.197 108 G HA2 0.175 4.135 3.960 -0.000 0.000 0.257 108 G HA3 0.175 4.135 3.960 -0.000 0.000 0.257 108 G C 0.385 175.277 174.900 -0.014 0.000 0.835 108 G CA -0.288 44.798 45.100 -0.024 0.000 2.001 108 G HN 0.225 nan 8.290 nan 0.000 0.625 109 L N -0.404 120.813 121.223 -0.009 0.000 2.933 109 L HA 0.286 4.626 4.340 -0.000 0.000 0.258 109 L C 1.206 178.074 176.870 -0.004 0.000 1.253 109 L CA -0.503 54.335 54.840 -0.003 0.000 1.096 109 L CB -0.569 41.492 42.059 0.004 0.000 1.432 109 L HN -0.009 nan 8.230 nan 0.000 0.418 110 K N 2.648 123.043 120.400 -0.008 0.000 2.160 110 K HA 0.163 4.483 4.320 -0.000 0.000 0.263 110 K C 0.647 177.240 176.600 -0.012 0.000 1.120 110 K CA 0.298 56.580 56.287 -0.009 0.000 1.115 110 K CB -0.140 32.353 32.500 -0.012 0.000 0.971 110 K HN 0.412 nan 8.250 nan 0.000 0.400 111 A N 4.081 126.897 122.820 -0.007 0.000 2.752 111 A HA 0.392 4.712 4.320 -0.000 0.000 0.292 111 A C 1.132 178.707 177.584 -0.015 0.000 1.597 111 A CA 0.495 52.527 52.037 -0.008 0.000 1.241 111 A CB -1.028 17.973 19.000 0.003 0.000 1.061 111 A HN 1.036 nan 8.150 nan 0.000 0.576 112 G N 1.420 110.205 108.800 -0.026 0.000 2.507 112 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.205 112 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.205 112 G C -0.102 174.779 174.900 -0.031 0.000 0.996 112 G CA 0.039 45.121 45.100 -0.029 0.000 0.776 112 G HN 0.612 nan 8.290 nan 0.000 0.532 113 D N 0.294 120.675 120.400 -0.031 0.000 2.414 113 D HA 0.567 5.207 4.640 -0.000 0.000 0.259 113 D C 0.431 176.707 176.300 -0.040 0.000 1.269 113 D CA 0.195 54.178 54.000 -0.029 0.000 1.028 113 D CB 0.755 41.541 40.800 -0.024 0.000 1.093 113 D HN 0.239 nan 8.370 nan 0.000 0.545 114 Q N -0.321 119.459 119.800 -0.033 0.000 2.377 114 Q HA 0.668 5.008 4.340 -0.000 0.000 0.271 114 Q C -0.795 175.188 176.000 -0.028 0.000 1.077 114 Q CA -0.718 55.063 55.803 -0.037 0.000 0.820 114 Q CB 2.050 30.774 28.738 -0.023 0.000 1.347 114 Q HN 0.517 nan 8.270 nan 0.000 0.444 115 I N -2.142 118.408 120.570 -0.034 0.000 3.279 115 I HA 0.671 4.840 4.170 -0.000 0.000 0.315 115 I C -1.286 174.845 176.117 0.025 0.000 1.225 115 I CA -0.756 60.539 61.300 -0.010 0.000 0.947 115 I CB 2.489 40.476 38.000 -0.021 0.000 1.293 115 I HN 0.717 nan 8.210 nan 0.000 0.468 116 Q N 0.748 120.583 119.800 0.059 0.000 2.776 116 Q HA 0.696 5.036 4.340 -0.000 0.000 0.347 116 Q C -1.862 174.197 176.000 0.098 0.000 0.749 116 Q CA -0.365 55.501 55.803 0.106 0.000 0.866 116 Q CB 2.319 31.103 28.738 0.076 0.000 1.270 116 Q HN 1.071 nan 8.270 nan 0.000 0.512 117 S N -1.462 114.288 115.700 0.084 0.000 2.643 117 S HA 0.855 5.324 4.470 -0.000 0.000 0.266 117 S C -0.473 174.149 174.600 0.038 0.000 1.130 117 S CA -0.279 57.958 58.200 0.062 0.000 0.817 117 S CB 1.156 64.400 63.200 0.074 0.000 1.107 117 S HN 1.490 nan 8.310 nan 0.000 0.471 118 G N -0.577 108.240 108.800 0.029 0.000 2.355 118 G HA2 0.265 4.225 3.960 -0.000 0.000 0.619 118 G HA3 0.265 4.225 3.960 -0.000 0.000 0.619 118 G C 0.145 175.055 174.900 0.017 0.000 1.337 118 G CA -0.235 44.875 45.100 0.017 0.000 0.993 118 G HN 1.545 nan 8.290 nan 0.000 0.599 119 V N 0.813 120.734 119.914 0.012 0.000 2.324 119 V HA -0.156 3.964 4.120 -0.000 0.000 0.250 119 V C 2.561 178.663 176.094 0.013 0.000 1.060 119 V CA 3.222 65.529 62.300 0.011 0.000 1.042 119 V CB -1.053 30.775 31.823 0.008 0.000 0.650 119 V HN 0.960 nan 8.190 nan 0.000 0.450 120 D N 0.796 121.204 120.400 0.012 0.000 1.992 120 D HA 0.292 4.932 4.640 -0.000 0.000 0.280 120 D C 1.133 177.442 176.300 0.016 0.000 1.060 120 D CA 0.710 54.718 54.000 0.013 0.000 0.877 120 D CB -0.973 39.833 40.800 0.011 0.000 1.010 120 D HN 0.719 nan 8.370 nan 0.000 0.385 121 A N -0.357 122.474 122.820 0.018 0.000 6.624 121 A HA 0.254 4.574 4.320 -0.000 0.000 0.256 121 A C 0.099 177.695 177.584 0.019 0.000 2.105 121 A CA 0.808 52.859 52.037 0.023 0.000 0.727 121 A CB -1.616 17.401 19.000 0.029 0.000 1.026 121 A HN 1.566 nan 8.150 nan 0.000 0.385 122 A N -0.826 122.006 122.820 0.020 0.000 2.356 122 A HA 0.646 4.966 4.320 -0.000 0.000 0.310 122 A C 0.204 177.798 177.584 0.017 0.000 1.075 122 A CA 0.224 52.271 52.037 0.016 0.000 0.746 122 A CB 0.861 19.869 19.000 0.013 0.000 1.221 122 A HN 2.208 nan 8.150 nan 0.000 0.443 123 I N 2.638 123.217 120.570 0.015 0.000 3.115 123 I HA 0.051 4.221 4.170 -0.000 0.000 0.298 123 I C -0.085 176.040 176.117 0.012 0.000 1.162 123 I CA 1.020 62.329 61.300 0.016 0.000 1.648 123 I CB -0.644 37.363 38.000 0.012 0.000 1.551 123 I HN 0.585 nan 8.210 nan 0.000 0.764 124 K N 9.158 129.568 120.400 0.016 0.000 2.498 124 K HA 0.557 4.877 4.320 -0.000 0.000 0.254 124 K C -2.798 173.812 176.600 0.016 0.000 0.933 124 K CA -1.799 54.494 56.287 0.011 0.000 0.806 124 K CB 2.392 34.897 32.500 0.009 0.000 1.301 124 K HN 0.173 nan 8.250 nan 0.000 0.432 125 P HA 0.048 nan 4.420 nan 0.000 0.263 125 P C 0.271 177.584 177.300 0.022 0.000 1.195 125 P CA 0.904 64.007 63.100 0.005 0.000 0.762 125 P CB 0.543 32.227 31.700 -0.028 0.000 0.799 126 G N 2.204 111.041 108.800 0.060 0.000 2.143 126 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.175 126 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.175 126 G C -0.323 174.612 174.900 0.058 0.000 1.004 126 G CA -0.581 44.558 45.100 0.064 0.000 0.671 126 G HN 0.577 nan 8.290 nan 0.000 0.512 127 N N 0.567 119.308 118.700 0.068 0.000 2.410 127 N HA 0.577 5.317 4.740 -0.000 0.000 0.287 127 N C -0.169 175.383 175.510 0.070 0.000 1.044 127 N CA -0.238 52.849 53.050 0.062 0.000 0.881 127 N CB 1.576 40.092 38.487 0.048 0.000 1.405 127 N HN 0.100 nan 8.380 nan 0.000 0.490 128 T N 1.959 116.554 114.554 0.068 0.000 2.918 128 T HA 0.513 4.863 4.350 -0.000 0.000 0.302 128 T C -0.186 174.545 174.700 0.051 0.000 1.045 128 T CA 0.051 62.187 62.100 0.060 0.000 1.114 128 T CB 0.232 69.135 68.868 0.058 0.000 0.965 128 T HN 0.326 nan 8.240 nan 0.000 0.540 129 L N 3.716 124.966 121.223 0.044 0.000 2.735 129 L HA 0.331 4.671 4.340 -0.000 0.000 0.258 129 L C -2.556 174.332 176.870 0.030 0.000 0.920 129 L CA -1.882 52.979 54.840 0.035 0.000 0.958 129 L CB 2.629 44.709 42.059 0.035 0.000 1.499 129 L HN 0.397 nan 8.230 nan 0.000 0.441 130 P HA 0.084 nan 4.420 nan 0.000 0.265 130 P C 0.704 178.013 177.300 0.015 0.000 1.222 130 P CA -0.115 62.995 63.100 0.016 0.000 0.767 130 P CB 0.945 32.652 31.700 0.012 0.000 0.801 131 M N 2.598 122.206 119.600 0.013 0.000 2.252 131 M HA -0.252 4.228 4.480 -0.000 0.000 0.257 131 M C 2.152 178.458 176.300 0.010 0.000 1.077 131 M CA 1.872 57.179 55.300 0.013 0.000 1.066 131 M CB -0.535 32.069 32.600 0.007 0.000 1.380 131 M HN 0.275 nan 8.290 nan 0.000 0.412 132 R N 0.673 121.177 120.500 0.007 0.000 2.200 132 R HA -0.144 4.196 4.340 -0.000 0.000 0.234 132 R C 1.268 177.575 176.300 0.012 0.000 1.127 132 R CA 1.664 57.770 56.100 0.009 0.000 0.989 132 R CB -0.139 30.166 30.300 0.008 0.000 0.869 132 R HN 0.459 nan 8.270 nan 0.000 0.459 133 N N -0.098 118.610 118.700 0.013 0.000 2.606 133 N HA 0.044 4.784 4.740 -0.000 0.000 0.208 133 N C 0.543 176.062 175.510 0.015 0.000 1.046 133 N CA 0.494 53.553 53.050 0.014 0.000 0.891 133 N CB -0.419 38.076 38.487 0.014 0.000 1.344 133 N HN 0.245 nan 8.380 nan 0.000 0.437 134 I N 1.758 122.338 120.570 0.018 0.000 3.058 134 I HA 0.053 4.223 4.170 -0.000 0.000 0.299 134 I C -2.007 174.120 176.117 0.017 0.000 1.238 134 I CA -0.901 60.411 61.300 0.020 0.000 1.423 134 I CB -0.172 37.843 38.000 0.026 0.000 1.330 134 I HN -0.024 nan 8.210 nan 0.000 0.589 135 P HA 0.111 nan 4.420 nan 0.000 0.304 135 P C -0.906 176.403 177.300 0.015 0.000 1.332 135 P CA -0.059 63.049 63.100 0.013 0.000 0.807 135 P CB 0.184 31.890 31.700 0.011 0.000 1.545 136 V N -2.578 117.345 119.914 0.014 0.000 2.962 136 V HA 0.553 4.673 4.120 -0.000 0.000 0.313 136 V C 0.899 177.002 176.094 0.016 0.000 1.099 136 V CA 0.027 62.336 62.300 0.016 0.000 0.971 136 V CB 0.844 32.675 31.823 0.014 0.000 1.028 136 V HN 0.850 nan 8.190 nan 0.000 0.430 137 G N 2.550 111.362 108.800 0.020 0.000 2.212 137 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.267 137 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.267 137 G C 0.484 175.394 174.900 0.015 0.000 1.002 137 G CA 0.742 45.854 45.100 0.020 0.000 0.729 137 G HN 0.774 nan 8.290 nan 0.000 0.517 138 S N -0.730 114.980 115.700 0.017 0.000 2.650 138 S HA 0.381 4.851 4.470 -0.000 0.000 0.251 138 S C 1.968 176.575 174.600 0.011 0.000 1.325 138 S CA 0.700 58.907 58.200 0.011 0.000 0.967 138 S CB 0.532 63.743 63.200 0.019 0.000 1.000 138 S HN 1.026 nan 8.310 nan 0.000 0.584 139 T N -2.286 112.267 114.554 -0.002 0.000 3.065 139 T HA 0.254 4.604 4.350 -0.000 0.000 0.252 139 T C 1.003 175.739 174.700 0.060 0.000 1.099 139 T CA 0.360 62.451 62.100 -0.015 0.000 1.063 139 T CB -0.810 68.008 68.868 -0.084 0.000 0.948 139 T HN 0.456 nan 8.240 nan 0.000 0.506 140 V N 0.849 120.806 119.914 0.071 0.000 0.691 140 V HA -0.297 3.823 4.120 -0.000 0.000 0.092 140 V C 0.818 177.032 176.094 0.202 0.000 0.772 140 V CA 1.674 64.045 62.300 0.118 0.000 3.097 140 V CB -1.750 30.144 31.823 0.118 0.000 0.183 140 V HN 1.060 nan 8.190 nan 0.000 0.070 141 H N -1.050 118.069 119.070 0.081 0.000 3.876 141 H HA 0.019 4.575 4.556 -0.000 0.000 0.254 141 H C 0.238 175.616 175.328 0.083 0.000 1.553 141 H CA 0.006 56.108 56.048 0.089 0.000 1.317 141 H CB -0.323 29.481 29.762 0.071 0.000 1.662 141 H HN 0.789 nan 8.280 nan 0.000 0.824 142 N N 2.395 121.024 118.700 -0.120 0.000 2.814 142 N HA 0.126 4.866 4.740 -0.000 0.000 0.304 142 N C -0.758 174.750 175.510 -0.003 0.000 1.211 142 N CA 0.161 53.135 53.050 -0.127 0.000 1.158 142 N CB -0.053 38.287 38.487 -0.244 0.000 1.458 142 N HN 0.375 nan 8.380 nan 0.000 0.519 143 V N 1.379 121.315 119.914 0.036 0.000 3.139 143 V HA -0.013 4.107 4.120 -0.000 0.000 0.307 143 V C 0.805 176.907 176.094 0.013 0.000 1.095 143 V CA 0.055 62.374 62.300 0.032 0.000 1.160 143 V CB 0.818 32.662 31.823 0.035 0.000 1.003 143 V HN 0.599 nan 8.190 nan 0.000 0.489 144 E N 3.151 123.357 120.200 0.010 0.000 2.165 144 E HA 0.297 4.647 4.350 -0.000 0.000 0.266 144 E C 0.571 177.166 176.600 -0.008 0.000 0.889 144 E CA -0.726 55.675 56.400 0.001 0.000 0.756 144 E CB 1.093 30.800 29.700 0.012 0.000 1.131 144 E HN 0.601 nan 8.360 nan 0.000 0.411 145 M N 2.469 122.061 119.600 -0.014 0.000 3.231 145 M HA -0.159 4.321 4.480 -0.000 0.000 0.286 145 M C 0.837 177.136 176.300 -0.002 0.000 1.056 145 M CA 1.932 57.228 55.300 -0.008 0.000 1.066 145 M CB -0.938 31.650 32.600 -0.020 0.000 1.191 145 M HN 0.447 nan 8.290 nan 0.000 0.569 146 K N -0.206 120.194 120.400 0.000 0.000 2.149 146 K HA 0.042 4.362 4.320 -0.000 0.000 0.245 146 K C -1.382 175.215 176.600 -0.005 0.000 1.024 146 K CA -1.134 55.158 56.287 0.007 0.000 0.899 146 K CB 0.242 32.750 32.500 0.013 0.000 1.038 146 K HN 0.113 nan 8.250 nan 0.000 0.496 147 P HA -0.170 nan 4.420 nan 0.000 0.217 147 P C 0.448 177.750 177.300 0.003 0.000 1.148 147 P CA 1.635 64.730 63.100 -0.008 0.000 0.828 147 P CB 0.278 31.977 31.700 -0.001 0.000 0.783 148 G N -1.831 106.974 108.800 0.008 0.000 4.385 148 G HA2 0.089 4.049 3.960 -0.000 0.000 0.283 148 G HA3 0.089 4.049 3.960 -0.000 0.000 0.283 148 G C 1.080 175.990 174.900 0.015 0.000 1.020 148 G CA -0.084 45.023 45.100 0.013 0.000 0.790 148 G HN 0.065 nan 8.290 nan 0.000 0.420 149 K N 1.238 121.644 120.400 0.010 0.000 1.969 149 K HA 0.183 4.503 4.320 -0.000 0.000 0.223 149 K C 1.540 178.149 176.600 0.014 0.000 1.048 149 K CA 2.264 58.554 56.287 0.004 0.000 0.983 149 K CB -0.410 32.084 32.500 -0.010 0.000 0.738 149 K HN 0.610 nan 8.250 nan 0.000 0.446 150 G N -2.022 106.787 108.800 0.015 0.000 3.829 150 G HA2 0.327 4.287 3.960 -0.000 0.000 0.226 150 G HA3 0.327 4.287 3.960 -0.000 0.000 0.226 150 G C -0.052 174.871 174.900 0.039 0.000 1.243 150 G CA 0.105 45.234 45.100 0.049 0.000 1.211 150 G HN 0.771 nan 8.290 nan 0.000 0.641 151 G N -0.415 108.395 108.800 0.017 0.000 3.295 151 G HA2 0.074 4.034 3.960 -0.000 0.000 0.627 151 G HA3 0.074 4.034 3.960 -0.000 0.000 0.627 151 G C 0.176 175.002 174.900 -0.124 0.000 0.847 151 G CA 0.563 45.662 45.100 -0.001 0.000 0.907 151 G HN 1.027 nan 8.290 nan 0.000 0.502 152 Q N 0.579 120.315 119.800 -0.108 0.000 1.988 152 Q HA 0.280 4.620 4.340 -0.000 0.000 0.202 152 Q C 0.851 176.795 176.000 -0.095 0.000 0.760 152 Q CA -0.224 55.485 55.803 -0.158 0.000 0.940 152 Q CB 0.886 29.541 28.738 -0.138 0.000 1.214 152 Q HN 0.620 nan 8.270 nan 0.000 0.432 153 L N 0.759 121.953 121.223 -0.048 0.000 2.334 153 L HA 0.744 5.084 4.340 -0.000 0.000 0.275 153 L C 0.211 177.084 176.870 0.005 0.000 1.036 153 L CA -1.035 53.793 54.840 -0.021 0.000 0.807 153 L CB 1.267 43.325 42.059 -0.003 0.000 1.231 153 L HN 0.149 nan 8.230 nan 0.000 0.438 154 A N 2.242 125.068 122.820 0.010 0.000 2.091 154 A HA -0.218 4.102 4.320 -0.000 0.000 0.270 154 A C 1.027 178.656 177.584 0.075 0.000 1.368 154 A CA 1.110 53.174 52.037 0.045 0.000 0.745 154 A CB -1.030 18.026 19.000 0.094 0.000 1.173 154 A HN 0.957 nan 8.150 nan 0.000 0.322 155 R N 0.378 120.905 120.500 0.045 0.000 2.194 155 R HA 0.186 4.526 4.340 -0.000 0.000 0.194 155 R C 1.590 177.934 176.300 0.073 0.000 0.985 155 R CA 0.821 56.965 56.100 0.074 0.000 1.104 155 R CB 0.105 30.434 30.300 0.049 0.000 1.092 155 R HN 0.808 nan 8.270 nan 0.000 0.555 156 S N 0.374 116.091 115.700 0.028 0.000 2.592 156 S HA 0.285 4.755 4.470 -0.000 0.000 0.256 156 S C 0.291 174.895 174.600 0.007 0.000 1.369 156 S CA -0.239 57.957 58.200 -0.007 0.000 0.984 156 S CB 0.477 63.662 63.200 -0.025 0.000 0.919 156 S HN 0.322 nan 8.310 nan 0.000 0.576 157 A N 1.108 123.898 122.820 -0.050 0.000 2.466 157 A HA 0.510 4.830 4.320 -0.000 0.000 0.238 157 A C 1.666 179.274 177.584 0.040 0.000 1.074 157 A CA 0.286 52.314 52.037 -0.016 0.000 0.774 157 A CB -1.237 17.712 19.000 -0.086 0.000 1.015 157 A HN 2.187 nan 8.150 nan 0.000 0.498 158 G N 0.281 109.126 108.800 0.073 0.000 2.322 158 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.264 158 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.264 158 G C 0.878 175.851 174.900 0.123 0.000 0.992 158 G CA 1.798 46.962 45.100 0.107 0.000 0.624 158 G HN 2.274 nan 8.290 nan 0.000 0.543 159 T N -0.724 113.869 114.554 0.066 0.000 2.855 159 T HA 0.495 4.845 4.350 -0.000 0.000 0.322 159 T C -0.186 174.591 174.700 0.127 0.000 1.088 159 T CA 0.906 63.006 62.100 0.000 0.000 1.104 159 T CB 1.257 70.138 68.868 0.022 0.000 0.996 159 T HN 1.971 nan 8.240 nan 0.000 0.549 160 Y N -1.611 118.726 120.300 0.063 0.000 2.583 160 Y HA 0.585 5.135 4.550 -0.000 0.000 0.330 160 Y C -1.788 174.144 175.900 0.053 0.000 1.185 160 Y CA -1.767 56.370 58.100 0.061 0.000 1.107 160 Y CB 0.145 38.614 38.460 0.016 0.000 1.344 160 Y HN 0.597 nan 8.280 nan 0.000 0.463 161 V N 2.885 122.980 119.914 0.302 0.000 2.919 161 V HA 0.599 4.719 4.120 -0.000 0.000 0.316 161 V C -0.782 175.449 176.094 0.228 0.000 1.077 161 V CA -0.898 61.522 62.300 0.200 0.000 0.977 161 V CB 1.943 33.836 31.823 0.117 0.000 1.039 161 V HN 0.817 nan 8.190 nan 0.000 0.441 162 Q N 2.128 122.026 119.800 0.163 0.000 2.290 162 Q HA 0.447 4.787 4.340 -0.000 0.000 0.269 162 Q C -1.107 174.939 176.000 0.077 0.000 1.016 162 Q CA -0.628 55.247 55.803 0.121 0.000 0.754 162 Q CB 2.065 30.883 28.738 0.132 0.000 1.247 162 Q HN 0.571 nan 8.270 nan 0.000 0.451 163 I N 2.133 122.738 120.570 0.059 0.000 3.060 163 I HA -0.020 4.150 4.170 -0.000 0.000 0.285 163 I C 1.110 177.250 176.117 0.038 0.000 1.190 163 I CA 0.359 61.685 61.300 0.043 0.000 1.363 163 I CB 0.633 38.654 38.000 0.034 0.000 1.396 163 I HN 0.517 nan 8.210 nan 0.000 0.607 164 V N 0.973 120.906 119.914 0.032 0.000 3.155 164 V HA 0.496 4.616 4.120 -0.000 0.000 0.225 164 V C 0.224 176.333 176.094 0.024 0.000 1.462 164 V CA 0.601 62.918 62.300 0.029 0.000 1.270 164 V CB 0.615 32.457 31.823 0.031 0.000 1.112 164 V HN 0.941 nan 8.190 nan 0.000 0.479 165 A N 1.121 123.956 122.820 0.024 0.000 2.515 165 A HA 0.842 5.162 4.320 -0.000 0.000 0.292 165 A C -1.502 176.097 177.584 0.024 0.000 1.065 165 A CA -0.648 51.402 52.037 0.022 0.000 0.641 165 A CB 1.278 20.290 19.000 0.020 0.000 1.306 165 A HN 0.435 nan 8.150 nan 0.000 0.441 166 R N 0.503 121.018 120.500 0.024 0.000 2.533 166 R HA 0.681 5.021 4.340 -0.000 0.000 0.288 166 R C -2.109 174.209 176.300 0.030 0.000 1.039 166 R CA -0.597 55.522 56.100 0.031 0.000 0.909 166 R CB 1.673 31.989 30.300 0.026 0.000 1.195 166 R HN 0.428 nan 8.270 nan 0.000 0.438 167 D N 2.729 123.154 120.400 0.041 0.000 2.483 167 D HA 0.328 4.968 4.640 -0.000 0.000 0.281 167 D C 0.899 177.214 176.300 0.025 0.000 1.174 167 D CA 0.757 54.771 54.000 0.023 0.000 0.938 167 D CB 1.409 42.213 40.800 0.006 0.000 1.002 167 D HN 0.898 nan 8.370 nan 0.000 0.501 168 G N 1.709 110.524 108.800 0.025 0.000 5.347 168 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.299 168 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.299 168 G C 0.939 175.871 174.900 0.053 0.000 1.492 168 G CA 0.137 45.252 45.100 0.025 0.000 0.991 168 G HN 0.726 nan 8.290 nan 0.000 0.749 169 A N -1.348 121.534 122.820 0.102 0.000 2.628 169 A HA 0.698 5.018 4.320 -0.000 0.000 0.267 169 A C -0.182 177.559 177.584 0.262 0.000 1.159 169 A CA 0.334 52.461 52.037 0.151 0.000 0.972 169 A CB 0.639 19.733 19.000 0.156 0.000 1.211 169 A HN 0.810 nan 8.150 nan 0.000 0.576 170 Y N -0.119 120.146 120.300 -0.059 0.000 2.331 170 Y HA 0.529 5.079 4.550 -0.000 0.000 0.334 170 Y C -0.173 175.694 175.900 -0.055 0.000 0.960 170 Y CA -1.306 56.746 58.100 -0.081 0.000 1.130 170 Y CB 1.870 40.251 38.460 -0.132 0.000 1.164 170 Y HN -0.057 nan 8.280 nan 0.000 0.458 171 V N 2.788 122.694 119.914 -0.013 0.000 2.472 171 V HA 0.409 4.529 4.120 -0.000 0.000 0.290 171 V C 0.101 176.195 176.094 -0.000 0.000 1.037 171 V CA -0.770 61.530 62.300 -0.000 0.000 0.908 171 V CB 1.814 33.628 31.823 -0.016 0.000 0.985 171 V HN 0.756 nan 8.190 nan 0.000 0.454 172 T N 6.586 121.153 114.554 0.022 0.000 2.874 172 T HA 0.541 4.891 4.350 -0.000 0.000 0.321 172 T C -0.479 174.239 174.700 0.029 0.000 1.075 172 T CA -0.640 61.477 62.100 0.028 0.000 0.966 172 T CB -0.182 68.707 68.868 0.035 0.000 1.001 172 T HN 0.498 nan 8.240 nan 0.000 0.476 173 L N 2.375 123.616 121.223 0.030 0.000 2.492 173 L HA 0.746 5.086 4.340 -0.000 0.000 0.263 173 L C 0.003 176.898 176.870 0.042 0.000 1.062 173 L CA -1.391 53.472 54.840 0.038 0.000 0.817 173 L CB 0.678 42.761 42.059 0.040 0.000 1.441 173 L HN 0.658 nan 8.230 nan 0.000 0.493 174 R N 0.792 121.322 120.500 0.050 0.000 2.468 174 R HA 0.585 4.925 4.340 -0.000 0.000 0.302 174 R C -0.952 175.370 176.300 0.037 0.000 1.041 174 R CA -0.569 55.558 56.100 0.045 0.000 0.899 174 R CB 0.993 31.325 30.300 0.054 0.000 1.167 174 R HN 0.708 nan 8.270 nan 0.000 0.483 175 L N 2.843 124.075 121.223 0.016 0.000 2.479 175 L HA 0.149 4.489 4.340 -0.000 0.000 0.270 175 L C 1.910 178.747 176.870 -0.056 0.000 1.236 175 L CA -0.453 54.379 54.840 -0.012 0.000 0.823 175 L CB 0.322 42.374 42.059 -0.011 0.000 1.098 175 L HN 0.520 nan 8.230 nan 0.000 0.500 176 R N 0.816 121.243 120.500 -0.121 0.000 2.152 176 R HA -0.121 4.219 4.340 -0.000 0.000 0.232 176 R C 2.168 178.399 176.300 -0.116 0.000 1.117 176 R CA 1.567 57.541 56.100 -0.211 0.000 0.981 176 R CB -0.573 29.563 30.300 -0.273 0.000 0.870 176 R HN 0.884 nan 8.270 nan 0.000 0.451 177 S N -1.133 114.527 115.700 -0.067 0.000 2.547 177 S HA 0.005 4.475 4.470 -0.000 0.000 0.235 177 S C 1.225 175.812 174.600 -0.022 0.000 0.980 177 S CA 0.795 58.973 58.200 -0.038 0.000 0.941 177 S CB -0.051 63.134 63.200 -0.025 0.000 0.763 177 S HN 0.465 nan 8.310 nan 0.000 0.532 178 G N 0.689 109.476 108.800 -0.021 0.000 2.149 178 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.235 178 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.235 178 G C -0.304 174.601 174.900 0.008 0.000 1.018 178 G CA 0.253 45.352 45.100 -0.001 0.000 0.728 178 G HN 0.792 nan 8.290 nan 0.000 0.508 179 E N -0.403 119.802 120.200 0.008 0.000 2.202 179 E HA 0.666 5.016 4.350 -0.000 0.000 0.272 179 E C 0.264 176.879 176.600 0.026 0.000 0.951 179 E CA -1.286 55.124 56.400 0.017 0.000 0.813 179 E CB 0.439 30.148 29.700 0.015 0.000 1.151 179 E HN 0.013 nan 8.360 nan 0.000 0.398 180 M N 3.817 123.437 119.600 0.032 0.000 2.111 180 M HA 0.323 4.803 4.480 -0.000 0.000 0.351 180 M C -0.253 176.078 176.300 0.051 0.000 1.214 180 M CA -0.200 55.123 55.300 0.039 0.000 1.120 180 M CB 0.171 32.794 32.600 0.037 0.000 1.443 180 M HN 0.366 nan 8.290 nan 0.000 0.429 181 R N 2.023 122.555 120.500 0.052 0.000 2.720 181 R HA 0.631 4.971 4.340 -0.000 0.000 0.272 181 R C -0.319 176.018 176.300 0.063 0.000 0.991 181 R CA -0.481 55.662 56.100 0.071 0.000 1.010 181 R CB 2.078 32.415 30.300 0.062 0.000 1.141 181 R HN 0.571 nan 8.270 nan 0.000 0.494 182 K N 0.237 120.685 120.400 0.080 0.000 2.306 182 K HA 0.632 4.952 4.320 -0.000 0.000 0.236 182 K C -0.969 175.588 176.600 -0.071 0.000 1.013 182 K CA -0.882 55.413 56.287 0.013 0.000 0.857 182 K CB 2.142 34.661 32.500 0.032 0.000 1.214 182 K HN 0.205 nan 8.250 nan 0.000 0.449 183 V N 0.132 119.893 119.914 -0.256 0.000 3.203 183 V HA 0.092 4.212 4.120 -0.000 0.000 0.305 183 V C -0.530 175.112 176.094 -0.754 0.000 1.361 183 V CA -0.481 61.606 62.300 -0.356 0.000 1.066 183 V CB 2.285 34.016 31.823 -0.154 0.000 1.085 183 V HN 0.838 nan 8.190 nan 0.000 0.456 184 E N 0.854 120.719 120.200 -0.557 0.000 2.489 184 E HA 0.259 4.609 4.350 -0.000 0.000 0.193 184 E C 1.235 177.702 176.600 -0.222 0.000 1.057 184 E CA 0.765 56.854 56.400 -0.518 0.000 0.866 184 E CB 0.504 30.053 29.700 -0.252 0.000 0.916 184 E HN 0.974 nan 8.360 nan 0.000 0.500 185 A N 1.624 124.342 122.820 -0.170 0.000 1.467 185 A HA -0.355 3.965 4.320 -0.000 0.000 0.224 185 A C 1.313 178.874 177.584 -0.038 0.000 0.387 185 A CA 2.037 54.034 52.037 -0.068 0.000 1.098 185 A CB -1.812 17.173 19.000 -0.025 0.000 1.464 185 A HN 0.365 nan 8.150 nan 0.000 0.719 186 D N 0.591 120.972 120.400 -0.031 0.000 2.389 186 D HA 0.039 4.679 4.640 -0.000 0.000 0.221 186 D C 0.777 177.069 176.300 -0.013 0.000 0.974 186 D CA 1.047 55.040 54.000 -0.012 0.000 0.923 186 D CB -1.117 39.681 40.800 -0.004 0.000 0.892 186 D HN 0.757 nan 8.370 nan 0.000 0.518 187 C N 2.351 121.635 119.300 -0.026 0.000 2.632 187 C HA 0.259 4.719 4.460 -0.000 0.000 0.415 187 C C 1.311 176.300 174.990 -0.000 0.000 1.332 187 C CA -1.179 57.830 59.018 -0.016 0.000 1.874 187 C CB -0.178 27.544 27.740 -0.031 0.000 2.596 187 C HN 0.199 nan 8.230 nan 0.000 0.590 188 R N 2.162 122.669 120.500 0.011 0.000 2.919 188 R HA 0.414 4.754 4.340 -0.000 0.000 0.284 188 R C 0.822 177.138 176.300 0.026 0.000 1.104 188 R CA 0.318 56.431 56.100 0.022 0.000 1.207 188 R CB 0.088 30.405 30.300 0.029 0.000 1.162 188 R HN 0.883 nan 8.270 nan 0.000 0.561 189 A N -0.692 122.150 122.820 0.037 0.000 2.011 189 A HA 0.081 4.401 4.320 -0.000 0.000 0.170 189 A C -0.102 177.520 177.584 0.065 0.000 1.938 189 A CA 0.432 52.497 52.037 0.047 0.000 1.498 189 A CB -0.251 18.779 19.000 0.051 0.000 1.619 189 A HN 0.982 nan 8.150 nan 0.000 0.343 190 T N -0.531 114.065 114.554 0.070 0.000 0.543 190 T HA -0.111 4.239 4.350 -0.000 0.000 0.774 190 T C -0.162 174.634 174.700 0.161 0.000 0.992 190 T CA 0.852 63.011 62.100 0.097 0.000 4.075 190 T CB -1.831 67.081 68.868 0.072 0.000 2.302 190 T HN 1.001 nan 8.240 nan 0.000 0.398 191 L N 4.586 125.890 121.223 0.135 0.000 2.479 191 L HA 0.754 5.094 4.340 -0.000 0.000 0.249 191 L C 1.807 178.741 176.870 0.107 0.000 1.178 191 L CA 0.725 55.632 54.840 0.112 0.000 0.811 191 L CB 0.405 42.497 42.059 0.055 0.000 1.187 191 L HN 1.671 nan 8.230 nan 0.000 0.480 192 G N 0.499 109.290 108.800 -0.015 0.000 2.447 192 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.220 192 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.220 192 G C -1.109 173.573 174.900 -0.363 0.000 1.261 192 G CA -0.711 44.288 45.100 -0.169 0.000 1.000 192 G HN 0.566 nan 8.290 nan 0.000 0.515 193 E N -1.067 118.816 120.200 -0.529 0.000 2.334 193 E HA 0.416 4.766 4.350 -0.000 0.000 0.280 193 E C -0.053 176.329 176.600 -0.363 0.000 0.899 193 E CA -0.617 55.536 56.400 -0.413 0.000 0.813 193 E CB 2.543 32.149 29.700 -0.157 0.000 1.318 193 E HN 1.235 nan 8.360 nan 0.000 0.399 194 V N 3.344 123.087 119.914 -0.285 0.000 2.839 194 V HA -0.081 4.039 4.120 -0.000 0.000 0.296 194 V C 0.940 177.051 176.094 0.028 0.000 1.239 194 V CA 1.696 64.058 62.300 0.103 0.000 1.349 194 V CB 0.205 32.173 31.823 0.243 0.000 0.852 194 V HN 0.775 nan 8.190 nan 0.000 0.504 195 G N 4.813 113.632 108.800 0.031 0.000 2.466 195 G HA2 0.204 4.164 3.960 -0.000 0.000 0.279 195 G HA3 0.204 4.164 3.960 -0.000 0.000 0.279 195 G C 0.604 175.521 174.900 0.029 0.000 1.410 195 G CA 0.576 45.687 45.100 0.018 0.000 1.065 195 G HN 1.407 nan 8.290 nan 0.000 0.547 196 N N -2.314 116.405 118.700 0.032 0.000 3.788 196 N HA -0.324 4.416 4.740 -0.000 0.000 0.214 196 N C 1.805 177.357 175.510 0.071 0.000 0.294 196 N CA 4.277 57.359 53.050 0.053 0.000 2.466 196 N CB -1.421 37.094 38.487 0.046 0.000 1.407 196 N HN 2.058 nan 8.380 nan 0.000 0.362 197 A N -1.177 121.695 122.820 0.086 0.000 2.617 197 A HA -0.395 3.925 4.320 -0.000 0.000 0.236 197 A C 1.313 178.960 177.584 0.105 0.000 0.514 197 A CA 3.094 55.188 52.037 0.095 0.000 1.126 197 A CB -2.493 16.552 19.000 0.075 0.000 1.393 197 A HN 0.965 nan 8.150 nan 0.000 0.693 198 E N -0.522 119.734 120.200 0.092 0.000 2.478 198 E HA -0.086 4.264 4.350 -0.000 0.000 0.198 198 E C 1.375 178.027 176.600 0.086 0.000 1.046 198 E CA 1.000 57.444 56.400 0.075 0.000 0.870 198 E CB -0.509 29.226 29.700 0.058 0.000 0.818 198 E HN 0.965 nan 8.360 nan 0.000 0.527 199 H N 2.814 121.903 119.070 0.031 0.000 2.426 199 H HA -0.148 4.408 4.556 -0.000 0.000 0.298 199 H C 1.895 177.243 175.328 0.032 0.000 1.107 199 H CA 2.107 58.174 56.048 0.031 0.000 1.298 199 H CB -0.200 29.576 29.762 0.024 0.000 1.377 199 H HN 0.383 nan 8.280 nan 0.000 0.519 200 M N -0.574 119.018 119.600 -0.015 0.000 2.781 200 M HA 0.092 4.572 4.480 -0.000 0.000 0.208 200 M C -0.250 176.014 176.300 -0.060 0.000 1.231 200 M CA 0.548 55.812 55.300 -0.059 0.000 1.029 200 M CB 0.426 33.047 32.600 0.034 0.000 1.753 200 M HN 0.173 nan 8.290 nan 0.000 0.448 201 L N -0.040 121.133 121.223 -0.083 0.000 2.878 201 L HA 0.393 4.733 4.340 -0.000 0.000 0.253 201 L C 0.760 177.600 176.870 -0.050 0.000 1.135 201 L CA 0.240 55.055 54.840 -0.042 0.000 0.943 201 L CB -0.259 41.793 42.059 -0.011 0.000 1.307 201 L HN 0.466 nan 8.230 nan 0.000 0.545 202 R N -0.468 119.972 120.500 -0.099 0.000 2.678 202 R HA -0.001 4.339 4.340 -0.000 0.000 0.264 202 R C 1.080 177.361 176.300 -0.033 0.000 0.995 202 R CA 0.119 56.179 56.100 -0.067 0.000 1.098 202 R CB 1.156 31.385 30.300 -0.119 0.000 0.949 202 R HN -0.143 nan 8.270 nan 0.000 0.422 203 V N 3.060 122.976 119.914 0.003 0.000 3.359 203 V HA -0.003 4.117 4.120 -0.000 0.000 0.245 203 V C 1.427 177.527 176.094 0.010 0.000 1.247 203 V CA 0.816 63.126 62.300 0.017 0.000 1.145 203 V CB -0.336 31.517 31.823 0.050 0.000 0.906 203 V HN 0.922 nan 8.190 nan 0.000 0.464 204 L N -0.813 120.423 121.223 0.023 0.000 3.737 204 L HA -0.357 3.983 4.340 -0.000 0.000 0.370 204 L C 1.771 178.631 176.870 -0.017 0.000 0.709 204 L CA 1.166 56.010 54.840 0.007 0.000 2.983 204 L CB -2.147 39.892 42.059 -0.034 0.000 0.704 204 L HN 0.523 nan 8.230 nan 0.000 0.728 205 G N 0.768 109.555 108.800 -0.020 0.000 4.011 205 G HA2 -0.449 3.511 3.960 -0.000 0.000 0.348 205 G HA3 -0.449 3.511 3.960 -0.000 0.000 0.348 205 G C 0.304 175.131 174.900 -0.120 0.000 1.310 205 G CA 1.576 46.645 45.100 -0.051 0.000 1.056 205 G HN 0.774 nan 8.290 nan 0.000 0.728 206 K N 1.429 121.764 120.400 -0.108 0.000 2.187 206 K HA 0.701 5.021 4.320 -0.000 0.000 0.247 206 K C 1.632 178.100 176.600 -0.220 0.000 1.019 206 K CA 0.324 56.520 56.287 -0.153 0.000 0.893 206 K CB 0.683 33.102 32.500 -0.134 0.000 1.025 206 K HN 0.856 nan 8.250 nan 0.000 0.500 207 A N 1.390 124.072 122.820 -0.230 0.000 1.872 207 A HA -0.037 4.283 4.320 -0.000 0.000 0.214 207 A C 2.361 179.695 177.584 -0.417 0.000 1.187 207 A CA 1.602 53.487 52.037 -0.253 0.000 0.614 207 A CB -1.614 17.274 19.000 -0.185 0.000 0.826 207 A HN 0.956 nan 8.150 nan 0.000 0.442 208 G N 0.089 108.558 108.800 -0.552 0.000 2.547 208 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.221 208 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.221 208 G C 1.715 175.516 174.900 -1.831 0.000 1.140 208 G CA 1.839 46.325 45.100 -1.024 0.000 0.760 208 G HN 1.024 nan 8.290 nan 0.000 0.583 209 A N 0.385 122.377 122.820 -1.380 0.000 2.104 209 A HA 0.110 4.429 4.320 -0.000 0.000 0.223 209 A C 2.593 179.871 177.584 -0.509 0.000 1.164 209 A CA 2.728 54.288 52.037 -0.795 0.000 0.659 209 A CB -0.432 18.437 19.000 -0.218 0.000 0.808 209 A HN 1.017 nan 8.150 nan 0.000 0.465 210 A N -1.834 120.697 122.820 -0.482 0.000 1.983 210 A HA 0.207 4.527 4.320 -0.000 0.000 0.207 210 A C 2.010 179.501 177.584 -0.156 0.000 1.412 210 A CA 0.516 52.431 52.037 -0.203 0.000 0.750 210 A CB -0.259 18.654 19.000 -0.144 0.000 1.047 210 A HN 0.244 nan 8.150 nan 0.000 0.504 211 R N -0.028 120.341 120.500 -0.217 0.000 2.154 211 R HA -0.212 4.128 4.340 -0.000 0.000 0.248 211 R C 1.631 177.970 176.300 0.066 0.000 1.155 211 R CA 1.845 57.895 56.100 -0.084 0.000 0.979 211 R CB -0.818 29.419 30.300 -0.104 0.000 0.869 211 R HN 0.919 nan 8.270 nan 0.000 0.452 212 W N -0.618 120.705 121.300 0.039 0.000 3.290 212 W HA 0.306 4.966 4.660 -0.000 0.000 0.287 212 W C 1.169 177.736 176.519 0.081 0.000 1.288 212 W CA -0.731 56.648 57.345 0.055 0.000 1.725 212 W CB -0.522 28.974 29.460 0.060 0.000 1.103 212 W HN -0.132 nan 8.180 nan 0.000 0.670 213 R N 0.967 121.738 120.500 0.451 0.000 2.334 213 R HA 0.298 4.638 4.340 -0.000 0.000 0.216 213 R C 0.900 177.324 176.300 0.207 0.000 0.905 213 R CA 0.679 56.994 56.100 0.359 0.000 1.064 213 R CB -0.245 30.219 30.300 0.274 0.000 1.046 213 R HN 0.189 nan 8.270 nan 0.000 0.508 214 G N 0.685 109.587 108.800 0.168 0.000 2.756 214 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.272 214 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.272 214 G C -0.710 174.242 174.900 0.086 0.000 1.128 214 G CA -0.026 45.145 45.100 0.118 0.000 1.145 214 G HN 0.310 nan 8.290 nan 0.000 0.545 215 V N -1.688 118.265 119.914 0.065 0.000 2.848 215 V HA 0.482 4.602 4.120 -0.000 0.000 0.262 215 V C 0.312 176.417 176.094 0.018 0.000 1.061 215 V CA -1.733 60.595 62.300 0.046 0.000 0.930 215 V CB 0.705 32.544 31.823 0.026 0.000 1.058 215 V HN 0.541 nan 8.190 nan 0.000 0.491 216 R N 3.624 124.149 120.500 0.042 0.000 2.738 216 R HA 0.409 4.749 4.340 -0.000 0.000 0.268 216 R C -2.087 174.192 176.300 -0.034 0.000 1.062 216 R CA -1.161 54.953 56.100 0.023 0.000 1.158 216 R CB 0.627 30.966 30.300 0.065 0.000 1.046 216 R HN 0.550 nan 8.270 nan 0.000 0.493 217 P HA 0.068 nan 4.420 nan 0.000 0.272 217 P C -0.634 176.559 177.300 -0.178 0.000 1.240 217 P CA -0.079 62.955 63.100 -0.110 0.000 0.791 217 P CB 0.532 32.189 31.700 -0.072 0.000 0.978 218 T N 0.631 115.033 114.554 -0.252 0.000 2.809 218 T HA 0.278 4.628 4.350 -0.000 0.000 0.284 218 T C -0.203 174.427 174.700 -0.116 0.000 0.992 218 T CA -0.439 61.470 62.100 -0.319 0.000 0.957 218 T CB 0.896 69.422 68.868 -0.570 0.000 0.942 218 T HN 0.073 nan 8.240 nan 0.000 0.439 219 V N 5.338 125.234 119.914 -0.030 0.000 2.408 219 V HA 0.271 4.391 4.120 -0.000 0.000 0.267 219 V C 0.841 176.904 176.094 -0.052 0.000 1.047 219 V CA -0.674 61.605 62.300 -0.033 0.000 0.937 219 V CB 0.333 32.144 31.823 -0.019 0.000 0.999 219 V HN 0.740 nan 8.190 nan 0.000 0.472 220 R N 3.153 123.615 120.500 -0.065 0.000 2.811 220 R HA 0.174 4.514 4.340 -0.000 0.000 0.265 220 R C 1.597 177.781 176.300 -0.193 0.000 1.026 220 R CA 0.645 56.695 56.100 -0.084 0.000 1.142 220 R CB 0.140 30.420 30.300 -0.034 0.000 1.027 220 R HN 0.837 nan 8.270 nan 0.000 0.465 221 G N -0.440 108.159 108.800 -0.334 0.000 2.464 221 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.214 221 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.214 221 G C 1.294 176.015 174.900 -0.298 0.000 1.218 221 G CA 1.065 45.701 45.100 -0.773 0.000 0.794 221 G HN 0.609 nan 8.290 nan 0.000 0.542 222 T N 1.085 115.619 114.554 -0.032 0.000 2.918 222 T HA -0.013 4.337 4.350 -0.000 0.000 0.271 222 T C 2.396 177.081 174.700 -0.025 0.000 1.104 222 T CA 1.904 64.004 62.100 0.001 0.000 1.114 222 T CB -0.371 68.567 68.868 0.115 0.000 0.855 222 T HN 0.332 nan 8.240 nan 0.000 0.518 223 A N 0.434 123.225 122.820 -0.047 0.000 2.021 223 A HA 0.316 4.636 4.320 -0.000 0.000 0.216 223 A C 1.376 178.931 177.584 -0.047 0.000 1.163 223 A CA 0.397 52.410 52.037 -0.039 0.000 0.676 223 A CB -0.235 18.740 19.000 -0.041 0.000 0.818 223 A HN 0.568 nan 8.150 nan 0.000 0.453 224 M N -0.571 118.986 119.600 -0.072 0.000 1.855 224 M HA 0.182 4.662 4.480 -0.000 0.000 0.221 224 M C -0.208 176.074 176.300 -0.031 0.000 1.275 224 M CA -0.191 55.078 55.300 -0.051 0.000 0.937 224 M CB -0.187 32.380 32.600 -0.055 0.000 1.279 224 M HN 0.119 nan 8.290 nan 0.000 0.490 225 N N -0.253 118.436 118.700 -0.020 0.000 2.472 225 N HA 0.309 5.049 4.740 -0.000 0.000 0.289 225 N C -2.156 173.347 175.510 -0.012 0.000 1.156 225 N CA -1.485 51.555 53.050 -0.017 0.000 0.940 225 N CB 1.034 39.510 38.487 -0.018 0.000 1.200 225 N HN 0.192 nan 8.380 nan 0.000 0.511 226 P HA -0.134 nan 4.420 nan 0.000 0.227 226 P C 0.826 178.110 177.300 -0.026 0.000 1.145 226 P CA 0.786 63.874 63.100 -0.020 0.000 0.769 226 P CB 0.220 31.905 31.700 -0.024 0.000 0.769 227 V N -5.479 114.419 119.914 -0.027 0.000 3.643 227 V HA 0.223 4.343 4.120 -0.000 0.000 0.280 227 V C 0.903 176.969 176.094 -0.047 0.000 1.351 227 V CA 0.792 63.070 62.300 -0.036 0.000 1.073 227 V CB -0.239 31.567 31.823 -0.028 0.000 0.863 227 V HN -0.083 nan 8.190 nan 0.000 0.436 228 D N -0.265 120.113 120.400 -0.036 0.000 2.441 228 D HA 0.250 4.890 4.640 -0.000 0.000 0.210 228 D C 0.130 176.413 176.300 -0.027 0.000 1.102 228 D CA 0.359 54.333 54.000 -0.043 0.000 0.840 228 D CB 0.605 41.390 40.800 -0.026 0.000 0.990 228 D HN 0.624 nan 8.370 nan 0.000 0.505 229 H N -0.640 118.339 119.070 -0.152 0.000 3.114 229 H HA 0.101 4.657 4.556 -0.000 0.000 0.325 229 H C -2.396 172.844 175.328 -0.148 0.000 1.206 229 H CA -0.793 55.136 56.048 -0.198 0.000 1.316 229 H CB 2.130 31.770 29.762 -0.202 0.000 1.981 229 H HN -0.372 nan 8.280 nan 0.000 0.527 230 P HA -0.120 nan 4.420 nan 0.000 0.217 230 P C 0.056 177.468 177.300 0.187 0.000 1.148 230 P CA 1.497 64.548 63.100 -0.082 0.000 0.834 230 P CB -0.070 31.525 31.700 -0.176 0.000 0.783 231 H N -1.447 117.761 119.070 0.229 0.000 2.768 231 H HA 0.218 4.774 4.556 -0.000 0.000 0.228 231 H C 1.769 177.020 175.328 -0.130 0.000 1.812 231 H CA -0.493 55.478 56.048 -0.127 0.000 1.273 231 H CB -0.372 29.260 29.762 -0.217 0.000 1.631 231 H HN 0.147 nan 8.280 nan 0.000 0.526 232 G N 1.177 109.987 108.800 0.016 0.000 2.476 232 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.218 232 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.218 232 G C 1.211 176.080 174.900 -0.051 0.000 1.164 232 G CA 0.527 45.616 45.100 -0.018 0.000 0.768 232 G HN 0.779 nan 8.290 nan 0.000 0.560 233 G N -0.830 107.914 108.800 -0.094 0.000 2.566 233 G HA2 0.363 4.323 3.960 -0.000 0.000 0.280 233 G HA3 0.363 4.323 3.960 -0.000 0.000 0.280 233 G C 0.673 175.547 174.900 -0.043 0.000 1.225 233 G CA 0.798 45.849 45.100 -0.081 0.000 0.966 233 G HN 2.449 nan 8.290 nan 0.000 0.560 234 G N -2.030 106.754 108.800 -0.027 0.000 2.697 234 G HA2 0.530 4.490 3.960 -0.000 0.000 0.684 234 G HA3 0.530 4.490 3.960 -0.000 0.000 0.684 234 G C -0.127 174.766 174.900 -0.011 0.000 1.274 234 G CA 0.655 45.744 45.100 -0.018 0.000 0.806 234 G HN 2.291 nan 8.290 nan 0.000 0.644 235 E N -1.365 118.830 120.200 -0.008 0.000 2.264 235 E HA 0.217 4.567 4.350 -0.000 0.000 0.223 235 E C 1.052 177.652 176.600 -0.002 0.000 1.220 235 E CA 2.479 58.876 56.400 -0.005 0.000 0.692 235 E CB -1.272 28.424 29.700 -0.005 0.000 1.203 235 E HN 2.725 nan 8.360 nan 0.000 0.384 236 G N 1.087 109.887 108.800 -0.001 0.000 3.413 236 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.556 236 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.556 236 G C 0.620 175.526 174.900 0.010 0.000 0.870 236 G CA 0.186 45.288 45.100 0.003 0.000 0.729 236 G HN 0.404 nan 8.290 nan 0.000 0.428 237 R N 1.121 121.630 120.500 0.015 0.000 3.753 237 R HA -0.361 3.979 4.340 -0.000 0.000 0.472 237 R C 1.167 177.493 176.300 0.044 0.000 0.242 237 R CA 2.104 58.223 56.100 0.032 0.000 1.482 237 R CB -1.742 28.577 30.300 0.031 0.000 0.920 237 R HN 2.074 nan 8.270 nan 0.000 0.594 238 N N -1.897 116.837 118.700 0.056 0.000 5.901 238 N HA -0.196 4.544 4.740 -0.000 0.000 0.387 238 N C -0.047 175.551 175.510 0.147 0.000 1.106 238 N CA 1.402 54.493 53.050 0.068 0.000 2.316 238 N CB -0.692 37.809 38.487 0.024 0.000 0.641 238 N HN 0.518 nan 8.380 nan 0.000 0.638 239 F N -1.003 118.912 119.950 -0.059 0.000 1.841 239 F HA 0.297 4.824 4.527 0.000 0.000 0.238 239 F C 0.951 176.692 175.800 -0.098 0.000 1.275 239 F CA 1.511 59.455 58.000 -0.094 0.000 1.217 239 F CB -0.526 38.403 39.000 -0.119 0.000 2.077 239 F HN 0.998 nan 8.300 nan 0.000 0.108 240 G N 3.956 112.961 108.800 0.341 0.000 2.395 240 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.300 240 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.300 240 G C -0.278 174.686 174.900 0.108 0.000 0.998 240 G CA 1.170 46.359 45.100 0.149 0.000 1.046 240 G HN 0.548 nan 8.290 nan 0.000 0.513 241 K N -1.622 118.937 120.400 0.264 0.000 2.430 241 K HA 0.538 4.858 4.320 -0.000 0.000 0.268 241 K C -0.749 175.943 176.600 0.153 0.000 1.043 241 K CA -1.146 55.185 56.287 0.074 0.000 0.899 241 K CB 1.299 33.684 32.500 -0.191 0.000 1.472 241 K HN 0.253 nan 8.250 nan 0.000 0.451 242 H N 0.959 120.136 119.070 0.178 0.000 2.562 242 H HA 0.211 4.767 4.556 -0.000 0.000 0.314 242 H C -2.344 173.143 175.328 0.264 0.000 1.079 242 H CA -1.511 54.647 56.048 0.184 0.000 1.349 242 H CB 0.748 30.581 29.762 0.118 0.000 1.432 242 H HN 0.104 nan 8.280 nan 0.000 0.479 243 P HA -0.063 nan 4.420 nan 0.000 0.256 243 P C -1.002 176.553 177.300 0.425 0.000 1.189 243 P CA 0.279 63.656 63.100 0.461 0.000 0.808 243 P CB 0.134 31.999 31.700 0.274 0.000 0.793 244 V N 0.788 121.021 119.914 0.532 0.000 3.007 244 V HA 0.717 4.837 4.120 -0.000 0.000 0.311 244 V C 0.204 176.373 176.094 0.124 0.000 1.120 244 V CA -0.994 61.464 62.300 0.263 0.000 0.980 244 V CB 1.607 33.546 31.823 0.193 0.000 1.033 244 V HN 0.475 nan 8.190 nan 0.000 0.429 245 T N -0.161 114.460 114.554 0.113 0.000 2.802 245 T HA 0.312 4.662 4.350 -0.000 0.000 0.305 245 T C -1.688 172.940 174.700 -0.121 0.000 1.053 245 T CA -0.662 61.509 62.100 0.119 0.000 1.058 245 T CB 0.385 69.428 68.868 0.292 0.000 0.988 245 T HN 0.650 nan 8.240 nan 0.000 0.539 246 P HA -0.012 nan 4.420 nan 0.000 0.231 246 P C 0.284 177.014 177.300 -0.950 0.000 1.154 246 P CA 0.924 63.437 63.100 -0.977 0.000 0.762 246 P CB -0.001 31.005 31.700 -1.157 0.000 0.790 247 W N -1.662 119.530 121.300 -0.180 0.000 2.862 247 W HA 0.439 5.099 4.660 -0.000 0.000 0.376 247 W C 0.476 176.940 176.519 -0.091 0.000 1.028 247 W CA 0.039 57.314 57.345 -0.117 0.000 1.757 247 W CB 0.056 29.470 29.460 -0.077 0.000 1.128 247 W HN -0.033 nan 8.180 nan 0.000 0.566 248 G N 2.065 110.890 108.800 0.041 0.000 2.587 248 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.274 248 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.274 248 G C -1.036 173.915 174.900 0.084 0.000 1.046 248 G CA -0.106 45.022 45.100 0.045 0.000 1.308 248 G HN 0.089 nan 8.290 nan 0.000 0.529 249 V N 2.665 122.638 119.914 0.099 0.000 2.663 249 V HA 0.328 4.448 4.120 -0.000 0.000 0.286 249 V C 0.404 176.559 176.094 0.102 0.000 1.085 249 V CA -0.854 61.499 62.300 0.088 0.000 0.916 249 V CB 1.733 33.608 31.823 0.087 0.000 1.039 249 V HN 1.026 nan 8.190 nan 0.000 0.453 250 Q N 1.899 121.753 119.800 0.090 0.000 3.553 250 Q HA -0.136 4.204 4.340 -0.000 0.000 0.363 250 Q C 0.757 176.824 176.000 0.112 0.000 1.136 250 Q CA 1.157 57.026 55.803 0.110 0.000 1.269 250 Q CB -0.516 28.263 28.738 0.069 0.000 0.995 250 Q HN 0.791 nan 8.270 nan 0.000 0.442 251 T N 1.634 116.276 114.554 0.146 0.000 2.977 251 T HA -0.088 4.262 4.350 -0.000 0.000 0.271 251 T C 0.205 174.969 174.700 0.107 0.000 1.105 251 T CA 1.242 63.421 62.100 0.132 0.000 1.116 251 T CB 0.138 69.105 68.868 0.165 0.000 0.878 251 T HN 0.304 nan 8.240 nan 0.000 0.509 252 K N 1.064 121.528 120.400 0.106 0.000 2.419 252 K HA 0.568 4.888 4.320 -0.000 0.000 0.244 252 K C 0.651 177.290 176.600 0.065 0.000 1.045 252 K CA -0.029 56.306 56.287 0.080 0.000 1.004 252 K CB 0.907 33.455 32.500 0.080 0.000 1.376 252 K HN 0.211 nan 8.250 nan 0.000 0.460 253 G N 0.777 109.608 108.800 0.051 0.000 2.145 253 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.203 253 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.203 253 G C -0.381 174.538 174.900 0.032 0.000 1.096 253 G CA -0.271 44.852 45.100 0.039 0.000 1.282 253 G HN 0.374 nan 8.290 nan 0.000 0.474 254 K N -1.012 119.405 120.400 0.028 0.000 1.888 254 K HA -0.297 4.023 4.320 -0.000 0.000 0.114 254 K C 1.366 177.975 176.600 0.015 0.000 1.252 254 K CA 2.532 58.831 56.287 0.020 0.000 0.446 254 K CB -1.136 31.379 32.500 0.025 0.000 0.566 254 K HN 1.190 nan 8.250 nan 0.000 0.937 255 K N -3.430 116.977 120.400 0.011 0.000 2.387 255 K HA -0.055 4.265 4.320 -0.000 0.000 0.166 255 K C 0.529 177.128 176.600 -0.001 0.000 2.438 255 K CA 2.985 59.275 56.287 0.006 0.000 1.319 255 K CB -0.694 31.808 32.500 0.003 0.000 2.710 255 K HN 0.950 nan 8.250 nan 0.000 0.450 256 T N -1.348 113.203 114.554 -0.005 0.000 12.380 256 T HA -0.325 4.025 4.350 -0.000 0.000 0.415 256 T C 0.313 175.001 174.700 -0.020 0.000 1.471 256 T CA 1.635 63.726 62.100 -0.015 0.000 2.420 256 T CB -1.490 67.367 68.868 -0.018 0.000 2.818 256 T HN 0.327 nan 8.240 nan 0.000 0.798 257 R N 2.887 123.377 120.500 -0.017 0.000 2.486 257 R HA 0.341 4.681 4.340 -0.000 0.000 0.303 257 R C -0.368 175.920 176.300 -0.020 0.000 0.958 257 R CA 1.368 57.456 56.100 -0.020 0.000 1.077 257 R CB -0.404 29.887 30.300 -0.014 0.000 0.921 257 R HN 0.644 nan 8.270 nan 0.000 0.406 258 S N 4.205 119.889 115.700 -0.027 0.000 2.777 258 S HA 0.137 4.606 4.470 -0.000 0.000 0.140 258 S C -0.042 174.538 174.600 -0.033 0.000 1.233 258 S CA -0.703 57.481 58.200 -0.026 0.000 1.157 258 S CB 0.044 63.230 63.200 -0.024 0.000 1.600 258 S HN 0.750 nan 8.310 nan 0.000 0.432 259 N N 2.644 121.322 118.700 -0.037 0.000 2.278 259 N HA 0.111 4.851 4.740 -0.000 0.000 0.181 259 N C 1.326 176.807 175.510 -0.047 0.000 1.023 259 N CA 1.268 54.288 53.050 -0.050 0.000 0.862 259 N CB -0.099 38.349 38.487 -0.065 0.000 1.003 259 N HN 0.745 nan 8.380 nan 0.000 0.431 260 K N -0.502 119.876 120.400 -0.037 0.000 6.035 260 K HA -0.341 3.979 4.320 -0.000 0.000 0.451 260 K C 1.614 178.193 176.600 -0.036 0.000 0.399 260 K CA 1.873 58.144 56.287 -0.026 0.000 1.899 260 K CB -1.104 31.383 32.500 -0.021 0.000 0.814 260 K HN 0.160 nan 8.250 nan 0.000 0.694 261 R N 0.792 121.257 120.500 -0.058 0.000 2.083 261 R HA -0.088 4.252 4.340 -0.000 0.000 0.237 261 R C 0.584 176.797 176.300 -0.145 0.000 1.137 261 R CA 2.129 58.181 56.100 -0.080 0.000 0.951 261 R CB -0.276 29.968 30.300 -0.094 0.000 0.851 261 R HN 0.485 nan 8.270 nan 0.000 0.434 262 T N -1.466 112.975 114.554 -0.189 0.000 3.465 262 T HA 0.214 4.564 4.350 -0.000 0.000 0.323 262 T C -0.428 174.204 174.700 -0.113 0.000 1.774 262 T CA -0.793 61.120 62.100 -0.310 0.000 1.348 262 T CB 0.905 69.572 68.868 -0.337 0.000 1.147 262 T HN 0.051 nan 8.240 nan 0.000 0.778 263 D N 1.634 122.034 120.400 -0.001 0.000 2.716 263 D HA 0.085 4.725 4.640 -0.000 0.000 0.273 263 D C 1.911 178.314 176.300 0.172 0.000 1.024 263 D CA 0.430 54.472 54.000 0.070 0.000 0.944 263 D CB 0.132 40.959 40.800 0.045 0.000 1.186 263 D HN 0.541 nan 8.370 nan 0.000 0.485 264 K N 0.612 121.162 120.400 0.249 0.000 2.286 264 K HA -0.096 4.224 4.320 -0.000 0.000 0.203 264 K C 1.372 178.184 176.600 0.354 0.000 1.045 264 K CA 1.333 57.783 56.287 0.272 0.000 0.935 264 K CB -0.734 31.925 32.500 0.264 0.000 0.737 264 K HN 0.186 nan 8.250 nan 0.000 0.460 265 F N 0.225 120.219 119.950 0.072 0.000 2.615 265 F HA 0.238 4.765 4.527 -0.000 0.000 0.297 265 F C 0.658 176.492 175.800 0.057 0.000 1.124 265 F CA -0.505 57.549 58.000 0.090 0.000 1.451 265 F CB 0.259 39.302 39.000 0.071 0.000 1.103 265 F HN -0.111 nan 8.300 nan 0.000 0.569 266 I N 0.426 121.134 120.570 0.231 0.000 2.312 266 I HA 0.087 4.257 4.170 -0.000 0.000 0.290 266 I C 0.592 176.764 176.117 0.092 0.000 1.008 266 I CA -0.418 60.959 61.300 0.128 0.000 1.226 266 I CB 1.678 39.731 38.000 0.088 0.000 1.371 266 I HN -0.139 nan 8.210 nan 0.000 0.468 267 V N 5.985 125.942 119.914 0.072 0.000 2.339 267 V HA 0.112 4.232 4.120 -0.000 0.000 0.234 267 V C 1.114 177.232 176.094 0.041 0.000 1.053 267 V CA 0.667 62.998 62.300 0.052 0.000 1.042 267 V CB -0.166 31.684 31.823 0.044 0.000 0.678 267 V HN 0.607 nan 8.190 nan 0.000 0.475 268 R N 1.104 121.626 120.500 0.036 0.000 2.265 268 R HA 0.303 4.643 4.340 -0.000 0.000 0.328 268 R C -0.384 175.933 176.300 0.027 0.000 0.969 268 R CA -0.592 55.526 56.100 0.029 0.000 0.832 268 R CB 0.757 31.072 30.300 0.026 0.000 1.139 268 R HN 0.311 nan 8.270 nan 0.000 0.457 269 R N 3.797 124.311 120.500 0.024 0.000 2.538 269 R HA -0.030 4.310 4.340 -0.000 0.000 0.282 269 R C 0.516 176.826 176.300 0.017 0.000 1.009 269 R CA 0.193 56.305 56.100 0.020 0.000 1.063 269 R CB 0.354 30.664 30.300 0.017 0.000 0.945 269 R HN 0.630 nan 8.270 nan 0.000 0.414 270 R N 1.717 122.225 120.500 0.014 0.000 2.740 270 R HA -0.019 4.321 4.340 -0.000 0.000 0.263 270 R C -0.703 175.603 176.300 0.010 0.000 0.997 270 R CA 0.558 56.664 56.100 0.010 0.000 1.108 270 R CB 0.443 30.746 30.300 0.005 0.000 0.969 270 R HN 0.614 nan 8.270 nan 0.000 0.431 271 S N 0.000 115.706 115.700 0.009 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 63.207 63.200 0.011 0.000 0.593 271 S HN 0.000 nan 8.310 nan 0.000 0.517