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 2qbg_1_C DATA FIRST_RESID 1 DATA SEQUENCE AVVKCKPTSP GRRHVVKVVN PELHKGKPFA PLLEKNSKSG GRNNNGRITT DATA SEQUENCE RHIGGGHKQA YRIVDFKRNK DGIPAVVERL EYDPNRSANI ALVLYKDGER DATA SEQUENCE RYILAPKGLK AGDQIQSGVD AAIKPGNTLP MRNIPVGSTV HNVEMKPGKG DATA SEQUENCE GQLARSAGTY VQIVARDGAY VTLRLRSGEM RKVEADCRAT LGEVGNAEHM DATA SEQUENCE LRVLGKAGAA RWRGVRPTVR GTAMNPVDHP HGGGEGRNFG KHPVTPWGVQ DATA SEQUENCE TKGKKTRSNK RTDKFIVRRR S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.603 177.584 0.031 0.000 1.274 1 A CA 0.000 52.053 52.037 0.026 0.000 0.836 1 A CB 0.000 19.012 19.000 0.019 0.000 0.831 2 V N -0.415 119.516 119.914 0.028 0.000 2.300 2 V HA 0.350 4.470 4.120 -0.000 0.000 0.241 2 V C 1.065 177.177 176.094 0.030 0.000 1.034 2 V CA 0.793 63.112 62.300 0.031 0.000 1.021 2 V CB -1.561 30.277 31.823 0.026 0.000 0.662 2 V HN 2.130 nan 8.190 nan 0.000 0.458 3 V N 1.710 121.638 119.914 0.024 0.000 3.683 3 V HA -0.178 3.942 4.120 -0.000 0.000 0.493 3 V C 1.004 177.114 176.094 0.027 0.000 0.682 3 V CA 1.015 63.328 62.300 0.022 0.000 2.008 3 V CB -1.247 30.588 31.823 0.020 0.000 2.427 3 V HN 0.801 nan 8.190 nan 0.000 0.505 4 K N 2.206 122.621 120.400 0.025 0.000 2.867 4 K HA 0.474 4.794 4.320 -0.000 0.000 0.318 4 K C 0.275 176.892 176.600 0.029 0.000 1.081 4 K CA 0.774 57.079 56.287 0.030 0.000 1.275 4 K CB 0.308 32.824 32.500 0.027 0.000 1.472 4 K HN 0.898 nan 8.250 nan 0.000 0.514 5 C N 0.928 120.243 119.300 0.025 0.000 3.218 5 C HA 0.194 4.654 4.460 -0.000 0.000 0.420 5 C C -1.244 173.750 174.990 0.007 0.000 0.987 5 C CA -1.237 57.792 59.018 0.019 0.000 1.196 5 C CB 1.416 29.172 27.740 0.027 0.000 1.576 5 C HN 0.494 nan 8.230 nan 0.000 0.594 6 K N 3.015 123.416 120.400 0.002 0.000 2.451 6 K HA 0.152 4.472 4.320 -0.000 0.000 0.280 6 K C -1.994 174.596 176.600 -0.018 0.000 1.020 6 K CA -1.106 55.177 56.287 -0.006 0.000 1.008 6 K CB 0.576 33.074 32.500 -0.003 0.000 0.917 6 K HN 0.346 nan 8.250 nan 0.000 0.478 7 P HA -0.053 nan 4.420 nan 0.000 0.279 7 P C 0.829 178.105 177.300 -0.041 0.000 1.451 7 P CA 0.520 63.587 63.100 -0.054 0.000 0.783 7 P CB -0.131 31.534 31.700 -0.058 0.000 1.490 8 T N -2.758 111.782 114.554 -0.024 0.000 3.003 8 T HA -0.116 4.234 4.350 -0.000 0.000 0.270 8 T C 0.597 175.286 174.700 -0.018 0.000 1.153 8 T CA 1.302 63.393 62.100 -0.016 0.000 1.089 8 T CB -0.620 68.244 68.868 -0.007 0.000 0.838 8 T HN 0.305 nan 8.240 nan 0.000 0.562 9 S N -0.287 115.396 115.700 -0.029 0.000 2.614 9 S HA 0.489 4.959 4.470 -0.000 0.000 0.280 9 S C -3.509 171.062 174.600 -0.048 0.000 1.111 9 S CA -1.317 56.866 58.200 -0.028 0.000 0.847 9 S CB 1.391 64.585 63.200 -0.010 0.000 1.079 9 S HN 0.107 nan 8.310 nan 0.000 0.452 10 P HA 0.406 nan 4.420 nan 0.000 0.271 10 P C 0.987 178.264 177.300 -0.040 0.000 1.216 10 P CA 1.399 64.462 63.100 -0.061 0.000 0.776 10 P CB 0.302 31.980 31.700 -0.036 0.000 0.881 11 G N 1.923 110.697 108.800 -0.043 0.000 2.160 11 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.244 11 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.244 11 G C 0.814 175.716 174.900 0.005 0.000 1.022 11 G CA 0.118 45.215 45.100 -0.005 0.000 0.741 11 G HN 0.641 nan 8.290 nan 0.000 0.508 12 R N -0.655 119.831 120.500 -0.024 0.000 2.709 12 R HA 0.101 4.441 4.340 -0.000 0.000 0.200 12 R C 2.257 178.536 176.300 -0.036 0.000 0.974 12 R CA 1.005 57.105 56.100 -0.001 0.000 1.416 12 R CB -0.489 29.815 30.300 0.006 0.000 1.709 12 R HN 0.551 nan 8.270 nan 0.000 0.546 13 R N -0.482 119.943 120.500 -0.125 0.000 2.096 13 R HA -0.052 4.288 4.340 -0.000 0.000 0.235 13 R C 0.807 177.016 176.300 -0.151 0.000 1.127 13 R CA 2.064 58.051 56.100 -0.187 0.000 0.968 13 R CB -0.480 29.621 30.300 -0.331 0.000 0.861 13 R HN 0.315 nan 8.270 nan 0.000 0.440 14 H N -0.081 118.995 119.070 0.010 0.000 2.544 14 H HA 0.220 4.776 4.556 -0.000 0.000 0.269 14 H C 0.229 175.566 175.328 0.015 0.000 0.970 14 H CA -0.193 55.861 56.048 0.008 0.000 1.219 14 H CB 0.540 30.303 29.762 0.002 0.000 1.421 14 H HN -0.097 nan 8.280 nan 0.000 0.555 15 V N 2.012 121.996 119.914 0.117 0.000 2.814 15 V HA -0.078 4.042 4.120 -0.000 0.000 0.307 15 V C 0.157 176.297 176.094 0.076 0.000 1.089 15 V CA 0.599 62.954 62.300 0.092 0.000 1.212 15 V CB 0.972 32.844 31.823 0.082 0.000 0.912 15 V HN 0.082 nan 8.190 nan 0.000 0.497 16 V N 5.711 125.667 119.914 0.071 0.000 2.568 16 V HA 0.269 4.389 4.120 -0.000 0.000 0.276 16 V C 0.128 176.257 176.094 0.059 0.000 1.002 16 V CA -0.977 61.357 62.300 0.056 0.000 0.879 16 V CB 1.204 33.055 31.823 0.046 0.000 1.040 16 V HN 0.922 nan 8.190 nan 0.000 0.457 17 K N 2.208 122.643 120.400 0.059 0.000 2.774 17 K HA 0.653 4.973 4.320 -0.000 0.000 0.297 17 K C -0.222 176.414 176.600 0.061 0.000 1.044 17 K CA -0.365 55.961 56.287 0.065 0.000 1.011 17 K CB 0.781 33.312 32.500 0.052 0.000 1.214 17 K HN 0.371 nan 8.250 nan 0.000 0.477 18 V N 1.059 121.012 119.914 0.066 0.000 2.934 18 V HA 0.184 4.304 4.120 -0.000 0.000 0.254 18 V C -1.597 174.536 176.094 0.066 0.000 0.984 18 V CA -0.785 61.557 62.300 0.070 0.000 0.938 18 V CB 1.098 32.980 31.823 0.098 0.000 1.046 18 V HN 0.474 nan 8.190 nan 0.000 0.505 19 V N 3.034 122.974 119.914 0.043 0.000 2.407 19 V HA 0.697 4.817 4.120 -0.000 0.000 0.278 19 V C 0.051 176.165 176.094 0.034 0.000 1.037 19 V CA -0.275 62.042 62.300 0.029 0.000 0.900 19 V CB 1.599 33.427 31.823 0.009 0.000 0.983 19 V HN 0.813 nan 8.190 nan 0.000 0.459 20 N N 6.622 125.345 118.700 0.039 0.000 2.936 20 N HA 0.449 5.189 4.740 -0.000 0.000 0.243 20 N C -1.041 174.485 175.510 0.027 0.000 1.149 20 N CA -2.310 50.764 53.050 0.040 0.000 0.914 20 N CB 1.352 39.874 38.487 0.058 0.000 1.179 20 N HN 0.503 nan 8.380 nan 0.000 0.502 21 P HA -0.257 nan 4.420 nan 0.000 0.218 21 P C 0.562 177.871 177.300 0.014 0.000 1.150 21 P CA 1.448 64.552 63.100 0.007 0.000 0.841 21 P CB 0.304 32.007 31.700 0.005 0.000 0.784 22 E N -0.970 119.244 120.200 0.022 0.000 2.338 22 E HA -0.092 4.258 4.350 -0.000 0.000 0.197 22 E C 0.616 177.245 176.600 0.047 0.000 1.007 22 E CA -0.006 56.411 56.400 0.029 0.000 0.849 22 E CB -0.576 29.138 29.700 0.024 0.000 0.774 22 E HN 0.166 nan 8.360 nan 0.000 0.506 23 L N 3.005 124.258 121.223 0.051 0.000 2.499 23 L HA 0.003 4.343 4.340 -0.000 0.000 0.273 23 L C 0.236 177.161 176.870 0.091 0.000 1.195 23 L CA 0.294 55.182 54.840 0.079 0.000 0.882 23 L CB 0.102 42.210 42.059 0.081 0.000 1.133 23 L HN 0.185 nan 8.230 nan 0.000 0.483 24 H N 3.322 122.405 119.070 0.022 0.000 3.125 24 H HA -0.023 4.533 4.556 -0.000 0.000 0.310 24 H C 0.683 176.013 175.328 0.003 0.000 0.980 24 H CA 0.904 56.962 56.048 0.016 0.000 1.422 24 H CB 0.508 30.290 29.762 0.033 0.000 1.432 24 H HN 0.577 nan 8.280 nan 0.000 0.577 25 K N 3.392 123.553 120.400 -0.398 0.000 2.356 25 K HA 0.124 4.444 4.320 -0.000 0.000 0.195 25 K C 1.358 177.645 176.600 -0.522 0.000 1.037 25 K CA 0.430 56.502 56.287 -0.359 0.000 1.014 25 K CB 0.613 32.998 32.500 -0.192 0.000 0.815 25 K HN 0.745 nan 8.250 nan 0.000 0.507 26 G N 1.387 109.537 108.800 -1.083 0.000 2.489 26 G HA2 0.071 4.031 3.960 -0.000 0.000 0.271 26 G HA3 0.071 4.031 3.960 -0.000 0.000 0.271 26 G C -0.511 174.217 174.900 -0.287 0.000 1.427 26 G CA -0.396 44.353 45.100 -0.585 0.000 1.057 26 G HN 0.015 nan 8.290 nan 0.000 0.532 27 K N 0.584 121.029 120.400 0.076 0.000 2.090 27 K HA 0.353 4.673 4.320 -0.000 0.000 0.249 27 K C -1.933 174.841 176.600 0.291 0.000 0.995 27 K CA -1.375 54.997 56.287 0.140 0.000 0.914 27 K CB 1.321 33.886 32.500 0.108 0.000 1.057 27 K HN 0.272 nan 8.250 nan 0.000 0.462 28 P HA 0.010 nan 4.420 nan 0.000 0.276 28 P C -0.655 176.837 177.300 0.320 0.000 1.252 28 P CA -0.324 62.954 63.100 0.296 0.000 0.802 28 P CB 0.397 32.236 31.700 0.232 0.000 1.035 29 F N 1.578 121.632 119.950 0.173 0.000 2.604 29 F HA 0.227 4.754 4.527 0.000 0.000 0.337 29 F C 1.632 177.468 175.800 0.059 0.000 1.294 29 F CA -0.699 57.333 58.000 0.054 0.000 1.066 29 F CB -0.933 38.008 39.000 -0.098 0.000 1.391 29 F HN 0.460 nan 8.300 nan 0.000 0.652 30 A N 7.043 129.834 122.820 -0.049 0.000 1.915 30 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 30 A C -0.367 177.079 177.584 -0.230 0.000 1.198 30 A CA 1.771 53.746 52.037 -0.104 0.000 0.647 30 A CB -2.090 16.862 19.000 -0.079 0.000 0.825 30 A HN 0.617 nan 8.150 nan 0.000 0.456 31 P HA 0.013 nan 4.420 nan 0.000 0.261 31 P C 0.157 177.269 177.300 -0.314 0.000 1.297 31 P CA 0.865 63.685 63.100 -0.467 0.000 0.757 31 P CB -0.212 31.066 31.700 -0.703 0.000 1.149 32 L N -1.045 120.070 121.223 -0.179 0.000 3.483 32 L HA 0.326 4.666 4.340 -0.000 0.000 0.327 32 L C 0.195 177.141 176.870 0.127 0.000 1.318 32 L CA -0.081 54.768 54.840 0.014 0.000 0.979 32 L CB 0.428 42.522 42.059 0.058 0.000 1.404 32 L HN -0.115 nan 8.230 nan 0.000 0.615 33 L N 0.403 121.675 121.223 0.081 0.000 2.279 33 L HA 0.585 4.925 4.340 -0.000 0.000 0.262 33 L C -0.436 176.503 176.870 0.114 0.000 1.019 33 L CA -0.520 54.390 54.840 0.117 0.000 0.823 33 L CB 2.094 44.208 42.059 0.091 0.000 1.358 33 L HN 0.131 nan 8.230 nan 0.000 0.432 34 E N 0.469 120.756 120.200 0.146 0.000 2.593 34 E HA 0.233 4.583 4.350 -0.000 0.000 0.363 34 E C -0.700 175.962 176.600 0.103 0.000 1.059 34 E CA -0.685 55.782 56.400 0.111 0.000 0.751 34 E CB 0.673 30.438 29.700 0.108 0.000 1.428 34 E HN 0.547 nan 8.360 nan 0.000 0.396 35 K N 0.589 121.041 120.400 0.087 0.000 2.035 35 K HA -0.342 3.978 4.320 -0.000 0.000 0.469 35 K C -0.287 176.369 176.600 0.093 0.000 1.683 35 K CA 1.972 58.304 56.287 0.075 0.000 0.931 35 K CB -0.339 32.189 32.500 0.046 0.000 1.373 35 K HN 0.571 nan 8.250 nan 0.000 0.781 36 N N -2.168 116.573 118.700 0.068 0.000 2.511 36 N HA -0.029 4.711 4.740 -0.000 0.000 0.312 36 N C -1.691 173.845 175.510 0.043 0.000 0.637 36 N CA 0.948 54.037 53.050 0.065 0.000 0.827 36 N CB 0.268 38.822 38.487 0.113 0.000 2.277 36 N HN 0.664 nan 8.380 nan 0.000 1.416 37 S N 1.828 117.558 115.700 0.050 0.000 3.098 37 S HA -0.107 4.363 4.470 -0.000 0.000 0.805 37 S C -0.544 174.080 174.600 0.040 0.000 0.883 37 S CA 0.107 58.331 58.200 0.040 0.000 1.384 37 S CB -0.470 62.746 63.200 0.026 0.000 1.040 37 S HN 0.325 nan 8.310 nan 0.000 0.525 38 K N 2.117 122.544 120.400 0.046 0.000 2.440 38 K HA 0.189 4.509 4.320 -0.000 0.000 0.270 38 K C 1.675 178.296 176.600 0.034 0.000 0.980 38 K CA 0.502 56.817 56.287 0.047 0.000 0.953 38 K CB 0.459 32.990 32.500 0.052 0.000 0.925 38 K HN 0.834 nan 8.250 nan 0.000 0.497 39 S N 0.139 115.858 115.700 0.032 0.000 2.527 39 S HA 0.100 4.570 4.470 -0.000 0.000 0.227 39 S C 1.291 175.906 174.600 0.024 0.000 1.059 39 S CA 0.592 58.806 58.200 0.023 0.000 0.919 39 S CB 0.095 63.305 63.200 0.017 0.000 0.805 39 S HN 0.851 nan 8.310 nan 0.000 0.500 40 G N 0.982 109.801 108.800 0.031 0.000 2.159 40 G HA2 0.092 4.052 3.960 -0.000 0.000 0.256 40 G HA3 0.092 4.052 3.960 -0.000 0.000 0.256 40 G C 1.228 176.143 174.900 0.025 0.000 0.977 40 G CA 0.440 45.559 45.100 0.031 0.000 0.652 40 G HN 1.879 nan 8.290 nan 0.000 0.531 41 G N -1.458 107.354 108.800 0.021 0.000 2.143 41 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.248 41 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.248 41 G C 0.424 175.328 174.900 0.007 0.000 0.991 41 G CA 1.236 46.343 45.100 0.012 0.000 0.689 41 G HN 0.991 nan 8.290 nan 0.000 0.522 42 R N 0.037 120.542 120.500 0.009 0.000 2.543 42 R HA 0.638 4.978 4.340 -0.000 0.000 0.268 42 R C 0.763 177.064 176.300 0.002 0.000 1.067 42 R CA -0.224 55.880 56.100 0.007 0.000 1.142 42 R CB 0.414 30.720 30.300 0.009 0.000 1.110 42 R HN 0.444 nan 8.270 nan 0.000 0.549 43 N N -0.650 118.050 118.700 0.001 0.000 2.671 43 N HA 0.134 4.874 4.740 -0.000 0.000 0.303 43 N C 0.193 175.701 175.510 -0.003 0.000 1.277 43 N CA -0.819 52.228 53.050 -0.004 0.000 0.933 43 N CB 0.778 39.261 38.487 -0.007 0.000 1.190 43 N HN 0.378 nan 8.380 nan 0.000 0.600 44 N N 0.910 119.607 118.700 -0.006 0.000 2.104 44 N HA -0.142 4.598 4.740 -0.000 0.000 0.190 44 N C 0.539 176.048 175.510 -0.002 0.000 1.024 44 N CA 1.177 54.225 53.050 -0.005 0.000 0.853 44 N CB -0.665 37.818 38.487 -0.007 0.000 1.008 44 N HN 0.527 nan 8.380 nan 0.000 0.424 45 N N 0.672 119.371 118.700 -0.001 0.000 2.609 45 N HA -0.023 4.717 4.740 -0.000 0.000 0.190 45 N C 0.979 176.491 175.510 0.004 0.000 1.157 45 N CA 0.913 53.964 53.050 0.001 0.000 0.918 45 N CB -0.002 38.486 38.487 0.001 0.000 0.978 45 N HN 0.365 nan 8.380 nan 0.000 0.448 46 G N 1.042 109.844 108.800 0.004 0.000 2.147 46 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.244 46 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.244 46 G C -0.052 174.854 174.900 0.009 0.000 1.005 46 G CA -0.156 44.948 45.100 0.006 0.000 0.713 46 G HN 0.347 nan 8.290 nan 0.000 0.515 47 R N -0.741 119.764 120.500 0.009 0.000 2.540 47 R HA 0.555 4.895 4.340 -0.000 0.000 0.287 47 R C 0.686 176.995 176.300 0.015 0.000 0.980 47 R CA -1.044 55.065 56.100 0.015 0.000 0.966 47 R CB 1.186 31.497 30.300 0.018 0.000 1.106 47 R HN 0.224 nan 8.270 nan 0.000 0.480 48 I N 2.777 123.360 120.570 0.021 0.000 2.460 48 I HA -0.087 4.083 4.170 -0.000 0.000 0.297 48 I C 1.070 177.202 176.117 0.026 0.000 1.139 48 I CA 0.432 61.743 61.300 0.019 0.000 1.340 48 I CB 0.657 38.668 38.000 0.018 0.000 1.444 48 I HN 0.719 nan 8.210 nan 0.000 0.557 49 T N 3.135 117.696 114.554 0.010 0.000 2.894 49 T HA -0.034 4.316 4.350 -0.000 0.000 0.258 49 T C 0.891 175.589 174.700 -0.004 0.000 1.043 49 T CA 1.116 63.216 62.100 -0.000 0.000 1.141 49 T CB 0.114 68.971 68.868 -0.020 0.000 0.873 49 T HN 0.484 nan 8.240 nan 0.000 0.449 50 T N 3.046 117.592 114.554 -0.013 0.000 2.809 50 T HA 0.453 4.803 4.350 -0.000 0.000 0.296 50 T C 0.023 174.676 174.700 -0.078 0.000 1.015 50 T CA -0.606 61.476 62.100 -0.031 0.000 0.954 50 T CB 1.405 70.263 68.868 -0.018 0.000 0.950 50 T HN 0.147 nan 8.240 nan 0.000 0.450 51 R N 1.555 121.945 120.500 -0.184 0.000 2.863 51 R HA 0.211 4.551 4.340 -0.000 0.000 0.273 51 R C -0.080 175.930 176.300 -0.484 0.000 1.057 51 R CA -0.340 55.501 56.100 -0.433 0.000 1.191 51 R CB -0.098 29.717 30.300 -0.809 0.000 1.104 51 R HN 0.842 nan 8.270 nan 0.000 0.519 52 H N -0.726 118.377 119.070 0.055 0.000 2.581 52 H HA -0.176 4.380 4.556 -0.000 0.000 0.308 52 H C -0.627 174.729 175.328 0.047 0.000 0.924 52 H CA 0.488 56.563 56.048 0.045 0.000 1.005 52 H CB -1.278 28.510 29.762 0.044 0.000 1.612 52 H HN 0.498 nan 8.280 nan 0.000 0.332 53 I N 1.177 121.812 120.570 0.109 0.000 2.740 53 I HA 0.498 4.668 4.170 -0.000 0.000 0.275 53 I C -0.418 175.739 176.117 0.067 0.000 1.453 53 I CA 0.520 61.870 61.300 0.083 0.000 1.151 53 I CB 0.736 38.772 38.000 0.059 0.000 1.477 53 I HN 0.830 nan 8.210 nan 0.000 0.428 54 G N 3.745 112.590 108.800 0.074 0.000 2.325 54 G HA2 0.592 4.552 3.960 -0.000 0.000 0.297 54 G HA3 0.592 4.552 3.960 -0.000 0.000 0.297 54 G C -0.105 174.839 174.900 0.074 0.000 1.448 54 G CA 0.062 45.202 45.100 0.065 0.000 0.838 54 G HN 1.643 nan 8.290 nan 0.000 0.579 55 G N -0.406 108.436 108.800 0.069 0.000 2.588 55 G HA2 0.447 4.407 3.960 -0.000 0.000 0.273 55 G HA3 0.447 4.407 3.960 -0.000 0.000 0.273 55 G C 1.854 176.816 174.900 0.102 0.000 1.211 55 G CA 1.786 46.932 45.100 0.078 0.000 0.958 55 G HN 3.107 nan 8.290 nan 0.000 0.543 56 G N -0.354 108.534 108.800 0.147 0.000 2.740 56 G HA2 0.045 4.005 3.960 -0.000 0.000 0.250 56 G HA3 0.045 4.005 3.960 -0.000 0.000 0.250 56 G C 0.195 175.205 174.900 0.184 0.000 1.358 56 G CA 1.142 46.364 45.100 0.204 0.000 0.897 56 G HN 1.827 nan 8.290 nan 0.000 0.567 57 H N 0.253 119.395 119.070 0.121 0.000 2.437 57 H HA 0.339 4.895 4.556 -0.000 0.000 0.338 57 H C 1.701 177.068 175.328 0.066 0.000 1.495 57 H CA 0.404 56.496 56.048 0.073 0.000 1.453 57 H CB 1.316 31.099 29.762 0.035 0.000 1.707 57 H HN 0.545 nan 8.280 nan 0.000 0.655 58 K N 0.046 120.607 120.400 0.269 0.000 1.964 58 K HA -0.093 4.227 4.320 -0.000 0.000 0.218 58 K C -0.375 176.344 176.600 0.198 0.000 1.043 58 K CA 1.387 57.793 56.287 0.198 0.000 0.966 58 K CB -0.130 32.490 32.500 0.201 0.000 0.739 58 K HN 0.712 nan 8.250 nan 0.000 0.443 59 Q N -1.534 118.394 119.800 0.213 0.000 2.913 59 Q HA -0.118 4.222 4.340 -0.000 0.000 0.133 59 Q C -1.811 174.265 176.000 0.126 0.000 1.532 59 Q CA 0.375 56.263 55.803 0.142 0.000 0.409 59 Q CB -0.984 27.835 28.738 0.135 0.000 0.617 59 Q HN 0.513 nan 8.270 nan 0.000 0.320 60 A N 3.855 126.742 122.820 0.111 0.000 2.291 60 A HA 0.557 4.877 4.320 -0.000 0.000 0.311 60 A C -1.109 176.554 177.584 0.131 0.000 1.224 60 A CA -0.439 51.671 52.037 0.122 0.000 0.821 60 A CB 0.603 19.663 19.000 0.101 0.000 1.172 60 A HN 0.555 nan 8.150 nan 0.000 0.494 61 Y N 2.712 123.042 120.300 0.049 0.000 2.712 61 Y HA 0.167 4.717 4.550 -0.000 0.000 0.333 61 Y C 1.077 177.014 175.900 0.062 0.000 1.225 61 Y CA 0.889 59.017 58.100 0.048 0.000 1.499 61 Y CB 0.458 38.949 38.460 0.051 0.000 1.288 61 Y HN 0.888 nan 8.280 nan 0.000 0.575 62 R N 3.000 123.183 120.500 -0.529 0.000 1.121 62 R HA 0.320 4.660 4.340 -0.000 0.000 0.083 62 R C 0.280 176.477 176.300 -0.171 0.000 1.153 62 R CA 0.664 56.614 56.100 -0.251 0.000 2.054 62 R CB -0.109 29.983 30.300 -0.347 0.000 0.854 62 R HN 0.743 nan 8.270 nan 0.000 0.703 63 I N -3.048 117.441 120.570 -0.136 0.000 4.272 63 I HA 0.000 4.170 4.170 -0.000 0.000 0.283 63 I C 0.996 177.109 176.117 -0.007 0.000 1.104 63 I CA 0.672 62.034 61.300 0.104 0.000 1.336 63 I CB -0.307 37.815 38.000 0.204 0.000 1.833 63 I HN 0.226 nan 8.210 nan 0.000 0.429 64 V N 1.304 121.187 119.914 -0.052 0.000 0.558 64 V HA -0.395 3.725 4.120 -0.000 0.000 0.092 64 V C 0.454 176.330 176.094 -0.362 0.000 2.022 64 V CA 2.308 64.419 62.300 -0.314 0.000 3.478 64 V CB -1.717 29.657 31.823 -0.748 0.000 0.770 64 V HN 0.876 nan 8.190 nan 0.000 0.801 65 D N -0.617 119.558 120.400 -0.375 0.000 4.465 65 D HA -0.160 4.480 4.640 -0.000 0.000 0.244 65 D C -0.415 175.705 176.300 -0.300 0.000 1.062 65 D CA 1.030 54.924 54.000 -0.175 0.000 1.227 65 D CB -1.419 39.354 40.800 -0.044 0.000 0.829 65 D HN 0.595 nan 8.370 nan 0.000 0.402 66 F N 2.243 122.213 119.950 0.033 0.000 2.693 66 F HA 0.273 4.800 4.527 -0.000 0.000 0.303 66 F C 2.249 178.047 175.800 -0.004 0.000 1.097 66 F CA -0.477 57.523 58.000 -0.000 0.000 1.330 66 F CB 0.059 39.052 39.000 -0.011 0.000 1.067 66 F HN 0.150 nan 8.300 nan 0.000 0.565 67 K N 0.610 121.101 120.400 0.151 0.000 1.980 67 K HA 0.024 4.344 4.320 -0.000 0.000 0.208 67 K C 0.653 177.287 176.600 0.056 0.000 1.043 67 K CA 0.630 56.971 56.287 0.089 0.000 0.938 67 K CB -0.200 32.339 32.500 0.064 0.000 0.724 67 K HN 0.015 nan 8.250 nan 0.000 0.438 68 R N 1.424 121.950 120.500 0.044 0.000 3.144 68 R HA -0.122 4.218 4.340 -0.000 0.000 0.255 68 R C 0.068 176.392 176.300 0.040 0.000 0.949 68 R CA 0.213 56.344 56.100 0.051 0.000 0.649 68 R CB -2.263 28.068 30.300 0.052 0.000 1.229 68 R HN 0.391 nan 8.270 nan 0.000 0.440 69 N N 1.240 119.945 118.700 0.009 0.000 2.077 69 N HA 0.009 4.749 4.740 -0.000 0.000 0.236 69 N C 0.422 175.916 175.510 -0.028 0.000 1.060 69 N CA -0.170 52.874 53.050 -0.010 0.000 1.130 69 N CB -0.170 38.299 38.487 -0.029 0.000 1.478 69 N HN 0.100 nan 8.380 nan 0.000 0.586 70 K N 1.858 122.193 120.400 -0.108 0.000 3.491 70 K HA -0.174 4.146 4.320 -0.000 0.000 0.271 70 K C -1.407 175.169 176.600 -0.040 0.000 0.852 70 K CA 0.311 56.482 56.287 -0.194 0.000 0.651 70 K CB -1.486 30.655 32.500 -0.598 0.000 1.568 70 K HN 0.331 nan 8.250 nan 0.000 0.452 71 D N -0.365 120.030 120.400 -0.009 0.000 2.400 71 D HA 0.335 4.975 4.640 -0.000 0.000 0.238 71 D C 1.551 177.871 176.300 0.033 0.000 1.157 71 D CA 1.463 55.479 54.000 0.026 0.000 0.889 71 D CB 0.378 41.185 40.800 0.012 0.000 1.199 71 D HN 0.365 nan 8.370 nan 0.000 0.436 72 G N 0.896 109.724 108.800 0.047 0.000 2.196 72 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.268 72 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.268 72 G C 0.210 175.147 174.900 0.062 0.000 0.975 72 G CA 0.131 45.256 45.100 0.042 0.000 0.648 72 G HN 0.431 nan 8.290 nan 0.000 0.538 73 I N 2.247 122.882 120.570 0.108 0.000 2.339 73 I HA 0.362 4.532 4.170 -0.000 0.000 0.290 73 I C -1.787 174.489 176.117 0.265 0.000 0.994 73 I CA -3.064 58.340 61.300 0.174 0.000 1.191 73 I CB 0.944 39.044 38.000 0.166 0.000 1.343 73 I HN -0.069 nan 8.210 nan 0.000 0.458 74 P HA 0.508 nan 4.420 nan 0.000 0.276 74 P C -0.941 176.278 177.300 -0.135 0.000 1.252 74 P CA -0.302 62.798 63.100 -0.000 0.000 0.802 74 P CB 2.105 33.798 31.700 -0.011 0.000 1.035 75 A N 0.472 123.100 122.820 -0.320 0.000 2.606 75 A HA 0.607 4.927 4.320 -0.000 0.000 0.293 75 A C -1.039 176.377 177.584 -0.279 0.000 1.082 75 A CA -0.619 51.143 52.037 -0.458 0.000 0.685 75 A CB 1.535 19.854 19.000 -1.135 0.000 1.284 75 A HN 0.331 nan 8.150 nan 0.000 0.408 76 V N 0.473 120.258 119.914 -0.216 0.000 2.349 76 V HA 0.594 4.714 4.120 -0.000 0.000 0.284 76 V C 0.307 176.315 176.094 -0.142 0.000 1.014 76 V CA -0.590 61.621 62.300 -0.148 0.000 0.826 76 V CB 0.397 32.157 31.823 -0.104 0.000 1.009 76 V HN 1.631 nan 8.190 nan 0.000 0.431 77 V N 1.736 121.573 119.914 -0.129 0.000 2.655 77 V HA -0.001 4.119 4.120 -0.000 0.000 0.273 77 V C 1.381 177.416 176.094 -0.099 0.000 0.957 77 V CA 0.596 62.832 62.300 -0.105 0.000 1.167 77 V CB -1.313 30.466 31.823 -0.073 0.000 0.923 77 V HN 0.977 nan 8.190 nan 0.000 0.462 78 E N 4.578 124.704 120.200 -0.124 0.000 2.005 78 E HA -0.140 4.210 4.350 -0.000 0.000 0.198 78 E C 1.041 177.574 176.600 -0.111 0.000 1.010 78 E CA 2.177 58.498 56.400 -0.132 0.000 0.825 78 E CB 0.141 29.727 29.700 -0.191 0.000 0.769 78 E HN 0.993 nan 8.360 nan 0.000 0.456 79 R N -0.621 119.810 120.500 -0.115 0.000 2.855 79 R HA 0.581 4.921 4.340 -0.000 0.000 0.266 79 R C -1.064 175.215 176.300 -0.036 0.000 1.034 79 R CA -0.763 55.283 56.100 -0.090 0.000 0.944 79 R CB 0.906 31.093 30.300 -0.188 0.000 1.219 79 R HN -0.066 nan 8.270 nan 0.000 0.474 80 L N 1.537 122.762 121.223 0.003 0.000 2.287 80 L HA 0.441 4.781 4.340 -0.000 0.000 0.287 80 L C -0.440 176.472 176.870 0.070 0.000 1.022 80 L CA -0.392 54.464 54.840 0.027 0.000 0.814 80 L CB 1.687 43.762 42.059 0.027 0.000 1.217 80 L HN 0.692 nan 8.230 nan 0.000 0.420 81 E N 1.957 122.187 120.200 0.049 0.000 2.263 81 E HA 0.274 4.624 4.350 -0.000 0.000 0.264 81 E C -1.551 175.077 176.600 0.048 0.000 0.923 81 E CA -0.807 55.643 56.400 0.083 0.000 0.802 81 E CB 2.665 32.398 29.700 0.055 0.000 1.228 81 E HN 0.352 nan 8.360 nan 0.000 0.417 82 Y N 1.282 121.558 120.300 -0.041 0.000 2.301 82 Y HA 0.278 4.828 4.550 -0.000 0.000 0.325 82 Y C -0.760 175.073 175.900 -0.111 0.000 1.203 82 Y CA -0.155 57.904 58.100 -0.068 0.000 1.255 82 Y CB 1.113 39.541 38.460 -0.054 0.000 1.232 82 Y HN 0.348 nan 8.280 nan 0.000 0.501 83 D N 6.269 126.214 120.400 -0.759 0.000 2.757 83 D HA 0.335 4.975 4.640 -0.000 0.000 0.249 83 D C -2.390 173.500 176.300 -0.683 0.000 1.168 83 D CA -2.333 51.331 54.000 -0.561 0.000 0.870 83 D CB 2.612 43.166 40.800 -0.410 0.000 1.411 83 D HN 0.316 nan 8.370 nan 0.000 0.525 84 P HA 0.068 nan 4.420 nan 0.000 0.221 84 P C 0.363 177.600 177.300 -0.106 0.000 1.155 84 P CA 0.574 63.575 63.100 -0.165 0.000 0.812 84 P CB 0.362 32.072 31.700 0.017 0.000 0.801 85 N N -0.130 118.510 118.700 -0.099 0.000 2.609 85 N HA -0.061 4.679 4.740 -0.000 0.000 0.190 85 N C 0.629 176.120 175.510 -0.033 0.000 1.157 85 N CA 0.415 53.454 53.050 -0.019 0.000 0.918 85 N CB -0.263 38.220 38.487 -0.006 0.000 0.978 85 N HN 0.289 nan 8.380 nan 0.000 0.448 86 R N -2.586 117.846 120.500 -0.114 0.000 2.741 86 R HA 0.262 4.602 4.340 -0.000 0.000 0.276 86 R C -0.247 175.934 176.300 -0.199 0.000 1.028 86 R CA -0.514 55.522 56.100 -0.106 0.000 0.865 86 R CB 0.322 30.583 30.300 -0.066 0.000 1.268 86 R HN -0.003 nan 8.270 nan 0.000 0.475 87 S N -0.160 115.420 115.700 -0.201 0.000 2.478 87 S HA 0.184 4.654 4.470 -0.000 0.000 0.222 87 S C 1.237 175.652 174.600 -0.308 0.000 1.008 87 S CA 0.179 58.154 58.200 -0.376 0.000 0.928 87 S CB -0.021 62.907 63.200 -0.453 0.000 0.781 87 S HN 0.769 nan 8.310 nan 0.000 0.518 88 A N 2.048 124.766 122.820 -0.171 0.000 2.281 88 A HA 0.390 4.710 4.320 -0.000 0.000 0.271 88 A C 0.238 177.732 177.584 -0.150 0.000 1.196 88 A CA -0.294 51.682 52.037 -0.103 0.000 0.807 88 A CB -0.170 18.818 19.000 -0.020 0.000 1.138 88 A HN 0.558 nan 8.150 nan 0.000 0.506 89 N N 0.008 118.649 118.700 -0.099 0.000 2.682 89 N HA 0.289 5.029 4.740 -0.000 0.000 0.252 89 N C -0.958 174.487 175.510 -0.109 0.000 1.081 89 N CA -0.630 52.353 53.050 -0.112 0.000 0.844 89 N CB 0.481 38.939 38.487 -0.050 0.000 1.167 89 N HN 0.443 nan 8.380 nan 0.000 0.523 90 I N 2.056 122.512 120.570 -0.190 0.000 2.815 90 I HA 0.031 4.201 4.170 -0.000 0.000 0.291 90 I C 0.786 176.813 176.117 -0.149 0.000 1.209 90 I CA 0.387 61.545 61.300 -0.236 0.000 1.431 90 I CB 0.117 37.820 38.000 -0.495 0.000 1.351 90 I HN 0.403 nan 8.210 nan 0.000 0.585 91 A N 6.711 129.504 122.820 -0.044 0.000 2.398 91 A HA 0.602 4.922 4.320 -0.000 0.000 0.301 91 A C -0.795 176.888 177.584 0.165 0.000 1.041 91 A CA -0.594 51.468 52.037 0.042 0.000 0.711 91 A CB 1.343 20.348 19.000 0.008 0.000 1.240 91 A HN 0.528 nan 8.150 nan 0.000 0.420 92 L N 2.522 123.848 121.223 0.171 0.000 2.464 92 L HA 0.519 4.859 4.340 -0.000 0.000 0.264 92 L C 0.907 177.729 176.870 -0.079 0.000 1.199 92 L CA 0.870 55.728 54.840 0.029 0.000 0.818 92 L CB 1.660 43.630 42.059 -0.148 0.000 1.102 92 L HN 0.774 nan 8.230 nan 0.000 0.473 93 V N 3.436 123.266 119.914 -0.140 0.000 3.219 93 V HA 0.328 4.448 4.120 -0.000 0.000 0.214 93 V C -0.366 175.618 176.094 -0.183 0.000 1.433 93 V CA 0.352 62.555 62.300 -0.162 0.000 1.301 93 V CB 0.260 31.971 31.823 -0.188 0.000 1.160 93 V HN 0.942 nan 8.190 nan 0.000 0.505 94 L N 1.073 122.220 121.223 -0.126 0.000 2.883 94 L HA -0.172 4.168 4.340 -0.000 0.000 0.559 94 L C -1.515 175.341 176.870 -0.023 0.000 1.001 94 L CA 0.530 55.344 54.840 -0.042 0.000 1.291 94 L CB -1.134 40.856 42.059 -0.116 0.000 1.557 94 L HN 0.412 nan 8.230 nan 0.000 0.761 95 Y N 5.190 125.454 120.300 -0.061 0.000 2.298 95 Y HA 0.402 4.952 4.550 -0.000 0.000 0.329 95 Y C 1.604 177.481 175.900 -0.037 0.000 1.293 95 Y CA -0.458 57.617 58.100 -0.042 0.000 1.388 95 Y CB 0.489 38.930 38.460 -0.032 0.000 1.309 95 Y HN 0.521 nan 8.280 nan 0.000 0.544 96 K N 0.309 120.780 120.400 0.118 0.000 2.360 96 K HA -0.180 4.140 4.320 -0.000 0.000 0.201 96 K C 1.180 177.818 176.600 0.064 0.000 1.046 96 K CA 1.196 57.518 56.287 0.058 0.000 0.940 96 K CB -0.288 32.235 32.500 0.039 0.000 0.748 96 K HN 0.703 nan 8.250 nan 0.000 0.465 97 D N -0.015 120.443 120.400 0.097 0.000 2.309 97 D HA -0.114 4.526 4.640 -0.000 0.000 0.212 97 D C 1.200 177.521 176.300 0.035 0.000 0.968 97 D CA 1.445 55.475 54.000 0.049 0.000 0.882 97 D CB 0.143 40.955 40.800 0.020 0.000 0.918 97 D HN 0.374 nan 8.370 nan 0.000 0.503 98 G N 0.223 109.054 108.800 0.051 0.000 2.218 98 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.216 98 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.216 98 G C 0.208 175.132 174.900 0.040 0.000 0.994 98 G CA 0.220 45.340 45.100 0.034 0.000 0.637 98 G HN 0.516 nan 8.290 nan 0.000 0.505 99 E N 1.046 121.274 120.200 0.048 0.000 2.301 99 E HA 0.563 4.913 4.350 -0.000 0.000 0.275 99 E C 0.182 176.833 176.600 0.085 0.000 1.030 99 E CA -0.771 55.656 56.400 0.046 0.000 0.852 99 E CB 0.522 30.214 29.700 -0.014 0.000 1.060 99 E HN 0.343 nan 8.360 nan 0.000 0.401 100 R N 3.559 124.101 120.500 0.071 0.000 2.532 100 R HA 0.531 4.871 4.340 -0.000 0.000 0.295 100 R C -0.134 176.175 176.300 0.016 0.000 0.968 100 R CA -0.634 55.462 56.100 -0.008 0.000 0.916 100 R CB 1.700 31.862 30.300 -0.230 0.000 1.124 100 R HN 0.561 nan 8.270 nan 0.000 0.463 101 R N 1.080 121.565 120.500 -0.025 0.000 2.817 101 R HA 0.386 4.726 4.340 -0.000 0.000 0.268 101 R C -1.178 175.073 176.300 -0.083 0.000 1.027 101 R CA -0.892 55.192 56.100 -0.026 0.000 0.928 101 R CB 1.327 31.693 30.300 0.109 0.000 1.228 101 R HN 0.363 nan 8.270 nan 0.000 0.469 102 Y N 0.296 120.594 120.300 -0.003 0.000 2.545 102 Y HA 0.664 5.214 4.550 -0.000 0.000 0.324 102 Y C 0.209 176.042 175.900 -0.111 0.000 1.220 102 Y CA -0.833 57.226 58.100 -0.067 0.000 1.290 102 Y CB 1.155 39.560 38.460 -0.092 0.000 1.355 102 Y HN 0.328 nan 8.280 nan 0.000 0.516 103 I N 0.525 121.140 120.570 0.075 0.000 2.828 103 I HA 0.031 4.201 4.170 -0.000 0.000 0.295 103 I C -0.137 175.936 176.117 -0.072 0.000 1.459 103 I CA -0.600 60.671 61.300 -0.050 0.000 1.015 103 I CB 2.021 40.019 38.000 -0.002 0.000 1.345 103 I HN 0.322 nan 8.210 nan 0.000 0.449 104 L N 3.682 124.855 121.223 -0.082 0.000 2.189 104 L HA -0.077 4.263 4.340 -0.000 0.000 0.214 104 L C 1.203 178.098 176.870 0.041 0.000 1.097 104 L CA 1.979 56.814 54.840 -0.008 0.000 0.764 104 L CB -1.680 40.435 42.059 0.094 0.000 0.900 104 L HN 0.959 nan 8.230 nan 0.000 0.436 105 A N -0.559 122.304 122.820 0.072 0.000 1.641 105 A HA -0.092 4.228 4.320 -0.000 0.000 0.211 105 A C -1.973 175.640 177.584 0.048 0.000 1.300 105 A CA -0.043 52.024 52.037 0.050 0.000 0.653 105 A CB -1.666 17.337 19.000 0.006 0.000 1.164 105 A HN 0.270 nan 8.150 nan 0.000 0.206 106 P HA 0.276 nan 4.420 nan 0.000 0.297 106 P C 1.097 178.348 177.300 -0.083 0.000 1.303 106 P CA -0.304 62.720 63.100 -0.128 0.000 0.753 106 P CB 0.660 32.198 31.700 -0.269 0.000 1.281 107 K N 0.665 121.001 120.400 -0.106 0.000 2.006 107 K HA -0.156 4.164 4.320 -0.000 0.000 0.233 107 K C 1.266 177.841 176.600 -0.041 0.000 0.974 107 K CA 2.258 58.508 56.287 -0.061 0.000 1.058 107 K CB -1.658 30.800 32.500 -0.070 0.000 0.697 107 K HN 0.670 nan 8.250 nan 0.000 0.518 108 G N 1.116 109.890 108.800 -0.043 0.000 2.588 108 G HA2 0.308 4.268 3.960 -0.000 0.000 0.297 108 G HA3 0.308 4.268 3.960 -0.000 0.000 0.297 108 G C 0.070 174.953 174.900 -0.028 0.000 0.874 108 G CA 0.042 45.123 45.100 -0.031 0.000 1.607 108 G HN 0.497 nan 8.290 nan 0.000 0.486 109 L N 0.510 121.720 121.223 -0.022 0.000 3.096 109 L HA 0.572 4.912 4.340 -0.000 0.000 0.272 109 L C 0.358 177.217 176.870 -0.019 0.000 1.311 109 L CA -1.075 53.754 54.840 -0.019 0.000 0.943 109 L CB 0.160 42.211 42.059 -0.014 0.000 1.348 109 L HN 0.118 nan 8.230 nan 0.000 0.562 110 K N 2.252 122.640 120.400 -0.020 0.000 2.530 110 K HA 0.136 4.455 4.320 -0.000 0.000 0.280 110 K C 0.903 177.489 176.600 -0.024 0.000 1.004 110 K CA 0.806 57.082 56.287 -0.019 0.000 1.071 110 K CB 0.823 33.311 32.500 -0.020 0.000 0.876 110 K HN 0.574 nan 8.250 nan 0.000 0.487 111 A N 4.364 127.172 122.820 -0.021 0.000 3.017 111 A HA 0.314 4.634 4.320 -0.000 0.000 0.283 111 A C 1.034 178.597 177.584 -0.035 0.000 1.892 111 A CA 0.695 52.716 52.037 -0.027 0.000 1.469 111 A CB -1.115 17.875 19.000 -0.018 0.000 0.999 111 A HN 0.961 nan 8.150 nan 0.000 0.605 112 G N 0.750 109.524 108.800 -0.043 0.000 3.859 112 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.220 112 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.220 112 G C -0.199 174.671 174.900 -0.050 0.000 0.892 112 G CA -0.121 44.951 45.100 -0.047 0.000 0.858 112 G HN 0.523 nan 8.290 nan 0.000 0.625 113 D N 1.263 121.634 120.400 -0.048 0.000 2.354 113 D HA 0.376 5.016 4.640 -0.000 0.000 0.238 113 D C 0.605 176.864 176.300 -0.067 0.000 1.250 113 D CA 0.555 54.525 54.000 -0.050 0.000 0.911 113 D CB 0.507 41.281 40.800 -0.043 0.000 1.163 113 D HN 0.289 nan 8.370 nan 0.000 0.456 114 Q N -0.113 119.648 119.800 -0.065 0.000 2.306 114 Q HA 0.683 5.023 4.340 -0.000 0.000 0.265 114 Q C -0.303 175.645 176.000 -0.086 0.000 1.022 114 Q CA -0.772 54.980 55.803 -0.086 0.000 0.853 114 Q CB 2.487 31.184 28.738 -0.068 0.000 1.327 114 Q HN 0.479 nan 8.270 nan 0.000 0.449 115 I N -1.862 118.633 120.570 -0.124 0.000 2.894 115 I HA 0.647 4.817 4.170 -0.000 0.000 0.302 115 I C -1.314 174.737 176.117 -0.111 0.000 1.188 115 I CA -0.916 60.322 61.300 -0.104 0.000 1.014 115 I CB 2.593 40.528 38.000 -0.109 0.000 1.242 115 I HN 0.580 nan 8.210 nan 0.000 0.430 116 Q N 2.361 122.139 119.800 -0.038 0.000 2.511 116 Q HA 0.701 5.041 4.340 -0.000 0.000 0.289 116 Q C -1.742 174.289 176.000 0.052 0.000 1.021 116 Q CA -0.710 55.104 55.803 0.017 0.000 0.785 116 Q CB 2.596 31.346 28.738 0.020 0.000 1.472 116 Q HN 0.913 nan 8.270 nan 0.000 0.411 117 S N 0.450 116.204 115.700 0.090 0.000 2.620 117 S HA 0.822 5.292 4.470 -0.000 0.000 0.244 117 S C -0.496 174.138 174.600 0.057 0.000 1.192 117 S CA -0.219 58.026 58.200 0.074 0.000 1.148 117 S CB 1.078 64.334 63.200 0.094 0.000 1.106 117 S HN 0.811 nan 8.310 nan 0.000 0.474 118 G N 0.509 109.332 108.800 0.038 0.000 2.788 118 G HA2 0.528 4.488 3.960 -0.000 0.000 0.293 118 G HA3 0.528 4.488 3.960 -0.000 0.000 0.293 118 G C 0.186 175.097 174.900 0.018 0.000 1.392 118 G CA -0.608 44.508 45.100 0.027 0.000 0.810 118 G HN 0.512 nan 8.290 nan 0.000 0.508 119 V N 0.507 120.428 119.914 0.012 0.000 2.867 119 V HA -0.019 4.101 4.120 -0.000 0.000 0.260 119 V C 1.789 177.888 176.094 0.008 0.000 1.099 119 V CA 2.595 64.899 62.300 0.007 0.000 1.122 119 V CB -0.748 31.078 31.823 0.004 0.000 0.708 119 V HN 0.814 nan 8.190 nan 0.000 0.490 120 D N -1.423 118.983 120.400 0.011 0.000 2.753 120 D HA 0.350 4.990 4.640 -0.000 0.000 0.291 120 D C 1.580 177.887 176.300 0.012 0.000 1.075 120 D CA 0.682 54.688 54.000 0.010 0.000 0.946 120 D CB -0.215 40.590 40.800 0.008 0.000 1.376 120 D HN 0.259 nan 8.370 nan 0.000 0.482 121 A N 1.495 124.324 122.820 0.015 0.000 5.191 121 A HA 0.089 4.409 4.320 -0.000 0.000 0.358 121 A C 1.005 178.595 177.584 0.011 0.000 1.605 121 A CA 2.991 55.038 52.037 0.017 0.000 0.695 121 A CB -1.589 17.424 19.000 0.022 0.000 1.519 121 A HN 1.674 nan 8.150 nan 0.000 0.415 122 A N -2.663 120.163 122.820 0.010 0.000 2.472 122 A HA 0.505 4.825 4.320 -0.000 0.000 0.312 122 A C -0.288 177.301 177.584 0.007 0.000 1.023 122 A CA 0.305 52.345 52.037 0.006 0.000 0.938 122 A CB -0.223 18.778 19.000 0.002 0.000 1.176 122 A HN 2.204 nan 8.150 nan 0.000 0.366 123 I N 2.565 123.140 120.570 0.007 0.000 2.992 123 I HA 0.141 4.311 4.170 -0.000 0.000 0.309 123 I C 0.146 176.265 176.117 0.004 0.000 1.170 123 I CA 1.059 62.364 61.300 0.008 0.000 1.862 123 I CB -0.567 37.437 38.000 0.006 0.000 1.579 123 I HN 0.520 nan 8.210 nan 0.000 0.885 124 K N 8.741 129.144 120.400 0.006 0.000 2.498 124 K HA 0.567 4.887 4.320 -0.000 0.000 0.254 124 K C -2.827 173.777 176.600 0.006 0.000 0.933 124 K CA -1.909 54.378 56.287 0.000 0.000 0.806 124 K CB 2.247 34.744 32.500 -0.005 0.000 1.301 124 K HN 0.080 nan 8.250 nan 0.000 0.432 125 P HA 0.026 nan 4.420 nan 0.000 0.263 125 P C 0.378 177.686 177.300 0.013 0.000 1.195 125 P CA 1.164 64.264 63.100 -0.000 0.000 0.762 125 P CB 0.661 32.345 31.700 -0.027 0.000 0.799 126 G N 2.628 111.460 108.800 0.055 0.000 2.195 126 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.224 126 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.224 126 G C 0.073 175.002 174.900 0.047 0.000 0.990 126 G CA -0.439 44.697 45.100 0.060 0.000 0.639 126 G HN 0.556 nan 8.290 nan 0.000 0.514 127 N N 1.705 120.432 118.700 0.045 0.000 2.439 127 N HA 0.543 5.283 4.740 -0.000 0.000 0.249 127 N C 0.170 175.711 175.510 0.050 0.000 1.003 127 N CA 0.159 53.231 53.050 0.036 0.000 0.942 127 N CB 1.123 39.623 38.487 0.022 0.000 1.115 127 N HN 0.185 nan 8.380 nan 0.000 0.505 128 T N 2.451 117.035 114.554 0.050 0.000 2.918 128 T HA 0.487 4.837 4.350 -0.000 0.000 0.302 128 T C 0.066 174.788 174.700 0.038 0.000 1.045 128 T CA 0.071 62.198 62.100 0.046 0.000 1.114 128 T CB 0.328 69.223 68.868 0.045 0.000 0.965 128 T HN 0.257 nan 8.240 nan 0.000 0.540 129 L N 3.121 124.363 121.223 0.032 0.000 2.672 129 L HA 0.362 4.702 4.340 -0.000 0.000 0.256 129 L C -2.513 174.366 176.870 0.016 0.000 0.946 129 L CA -1.899 52.955 54.840 0.023 0.000 0.889 129 L CB 2.909 44.983 42.059 0.024 0.000 1.441 129 L HN 0.404 nan 8.230 nan 0.000 0.418 130 P HA 0.171 nan 4.420 nan 0.000 0.276 130 P C 0.488 177.787 177.300 -0.002 0.000 1.243 130 P CA -0.309 62.789 63.100 -0.004 0.000 0.768 130 P CB 1.030 32.724 31.700 -0.010 0.000 0.856 131 M N 2.261 121.860 119.600 -0.003 0.000 2.419 131 M HA -0.227 4.253 4.480 -0.000 0.000 0.260 131 M C 2.083 178.383 176.300 -0.000 0.000 1.073 131 M CA 1.809 57.111 55.300 0.003 0.000 1.056 131 M CB -0.526 32.075 32.600 0.002 0.000 1.394 131 M HN 0.315 nan 8.290 nan 0.000 0.444 132 R N 0.704 121.198 120.500 -0.010 0.000 2.189 132 R HA -0.051 4.289 4.340 -0.000 0.000 0.223 132 R C 0.788 177.088 176.300 -0.001 0.000 1.092 132 R CA 1.169 57.263 56.100 -0.009 0.000 0.989 132 R CB 0.014 30.302 30.300 -0.020 0.000 0.876 132 R HN 0.336 nan 8.270 nan 0.000 0.457 133 N N 0.208 118.909 118.700 0.001 0.000 2.234 133 N HA 0.131 4.871 4.740 -0.000 0.000 0.227 133 N C -0.645 174.870 175.510 0.009 0.000 1.151 133 N CA -0.035 53.018 53.050 0.005 0.000 0.865 133 N CB 0.815 39.305 38.487 0.004 0.000 1.066 133 N HN 0.261 nan 8.380 nan 0.000 0.515 134 I N -2.238 118.339 120.570 0.011 0.000 2.530 134 I HA 0.600 4.770 4.170 -0.000 0.000 0.297 134 I C -2.786 173.341 176.117 0.015 0.000 1.011 134 I CA -2.506 58.803 61.300 0.015 0.000 1.107 134 I CB 1.507 39.519 38.000 0.021 0.000 1.285 134 I HN -0.278 nan 8.210 nan 0.000 0.436 135 P HA 0.126 nan 4.420 nan 0.000 0.265 135 P C -0.594 176.715 177.300 0.017 0.000 1.193 135 P CA -0.192 62.916 63.100 0.013 0.000 0.765 135 P CB 0.535 32.241 31.700 0.009 0.000 0.823 136 V N 3.041 122.966 119.914 0.017 0.000 2.655 136 V HA 0.332 4.452 4.120 -0.000 0.000 0.300 136 V C 1.545 177.651 176.094 0.019 0.000 1.044 136 V CA 1.487 63.800 62.300 0.022 0.000 1.095 136 V CB -0.044 31.793 31.823 0.023 0.000 0.952 136 V HN 1.022 nan 8.190 nan 0.000 0.485 137 G N 3.419 112.233 108.800 0.024 0.000 2.159 137 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.227 137 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.227 137 G C 0.320 175.228 174.900 0.013 0.000 0.986 137 G CA 0.103 45.215 45.100 0.020 0.000 0.651 137 G HN 0.727 nan 8.290 nan 0.000 0.523 138 S N -0.158 115.552 115.700 0.017 0.000 2.608 138 S HA 0.458 4.928 4.470 -0.000 0.000 0.261 138 S C 1.835 176.443 174.600 0.014 0.000 1.314 138 S CA 0.594 58.800 58.200 0.011 0.000 0.992 138 S CB 1.295 64.507 63.200 0.019 0.000 0.935 138 S HN 1.033 nan 8.310 nan 0.000 0.564 139 T N -1.177 113.373 114.554 -0.007 0.000 3.088 139 T HA 0.138 4.488 4.350 -0.000 0.000 0.259 139 T C 0.969 175.709 174.700 0.067 0.000 1.122 139 T CA 0.444 62.532 62.100 -0.019 0.000 1.095 139 T CB -0.780 68.021 68.868 -0.113 0.000 0.930 139 T HN 0.454 nan 8.240 nan 0.000 0.508 140 V N 0.770 120.729 119.914 0.074 0.000 0.691 140 V HA -0.289 3.831 4.120 -0.000 0.000 0.092 140 V C 0.878 177.096 176.094 0.206 0.000 0.769 140 V CA 1.704 64.075 62.300 0.119 0.000 3.097 140 V CB -1.651 30.243 31.823 0.117 0.000 0.182 140 V HN 1.031 nan 8.190 nan 0.000 0.065 141 H N -1.142 117.976 119.070 0.081 0.000 4.868 141 H HA 0.059 4.615 4.556 -0.000 0.000 0.231 141 H C 0.139 175.518 175.328 0.084 0.000 1.354 141 H CA -0.050 56.052 56.048 0.090 0.000 0.727 141 H CB -0.256 29.548 29.762 0.070 0.000 1.606 141 H HN 0.714 nan 8.280 nan 0.000 0.485 142 N N 2.692 121.264 118.700 -0.212 0.000 2.744 142 N HA 0.086 4.826 4.740 -0.000 0.000 0.290 142 N C -0.699 174.787 175.510 -0.041 0.000 1.206 142 N CA 0.299 53.231 53.050 -0.196 0.000 1.119 142 N CB -0.450 37.834 38.487 -0.338 0.000 1.449 142 N HN 0.306 nan 8.380 nan 0.000 0.514 143 V N 1.313 121.236 119.914 0.013 0.000 2.999 143 V HA 0.028 4.148 4.120 -0.000 0.000 0.307 143 V C 0.918 177.008 176.094 -0.007 0.000 1.084 143 V CA -0.118 62.191 62.300 0.015 0.000 1.155 143 V CB 0.620 32.459 31.823 0.027 0.000 0.975 143 V HN 0.480 nan 8.190 nan 0.000 0.490 144 E N 2.432 122.624 120.200 -0.014 0.000 2.151 144 E HA 0.296 4.646 4.350 -0.000 0.000 0.275 144 E C 0.598 177.169 176.600 -0.048 0.000 0.936 144 E CA -0.737 55.646 56.400 -0.028 0.000 0.777 144 E CB 1.300 30.987 29.700 -0.022 0.000 1.108 144 E HN 0.611 nan 8.360 nan 0.000 0.401 145 M N 2.261 121.825 119.600 -0.059 0.000 2.065 145 M HA -0.081 4.399 4.480 -0.000 0.000 0.259 145 M C 0.463 176.699 176.300 -0.106 0.000 1.069 145 M CA 1.866 57.118 55.300 -0.080 0.000 1.110 145 M CB -0.388 32.166 32.600 -0.077 0.000 1.328 145 M HN 0.348 nan 8.290 nan 0.000 0.405 146 K N -0.351 119.996 120.400 -0.089 0.000 2.267 146 K HA 0.250 4.570 4.320 -0.000 0.000 0.246 146 K C -1.869 174.684 176.600 -0.079 0.000 0.954 146 K CA -1.778 54.451 56.287 -0.097 0.000 0.824 146 K CB 1.679 34.132 32.500 -0.079 0.000 1.167 146 K HN -0.100 nan 8.250 nan 0.000 0.431 147 P HA -0.112 nan 4.420 nan 0.000 0.240 147 P C 0.345 177.617 177.300 -0.047 0.000 1.186 147 P CA 0.998 64.054 63.100 -0.074 0.000 0.755 147 P CB 0.196 31.841 31.700 -0.092 0.000 0.870 148 G N -1.531 107.245 108.800 -0.039 0.000 3.601 148 G HA2 0.013 3.973 3.960 -0.000 0.000 0.192 148 G HA3 0.013 3.973 3.960 -0.000 0.000 0.192 148 G C 0.993 175.884 174.900 -0.015 0.000 1.184 148 G CA -0.087 44.999 45.100 -0.023 0.000 0.891 148 G HN 0.115 nan 8.290 nan 0.000 0.706 149 K N 0.458 120.844 120.400 -0.023 0.000 1.992 149 K HA 0.330 4.650 4.320 -0.000 0.000 0.225 149 K C 1.528 178.129 176.600 0.001 0.000 1.020 149 K CA 2.169 58.445 56.287 -0.019 0.000 1.042 149 K CB -0.271 32.206 32.500 -0.037 0.000 0.772 149 K HN 0.352 nan 8.250 nan 0.000 0.444 150 G N -1.426 107.375 108.800 0.001 0.000 4.887 150 G HA2 0.338 4.298 3.960 -0.000 0.000 0.220 150 G HA3 0.338 4.298 3.960 -0.000 0.000 0.220 150 G C -0.355 174.571 174.900 0.042 0.000 0.775 150 G CA -0.014 45.114 45.100 0.046 0.000 1.041 150 G HN 0.775 nan 8.290 nan 0.000 0.627 151 G N -0.205 108.593 108.800 -0.002 0.000 3.000 151 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.686 151 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.686 151 G C 0.095 174.937 174.900 -0.096 0.000 1.114 151 G CA 0.385 45.474 45.100 -0.019 0.000 0.902 151 G HN 0.723 nan 8.290 nan 0.000 0.564 152 Q N 0.377 120.121 119.800 -0.093 0.000 1.985 152 Q HA 0.244 4.584 4.340 -0.000 0.000 0.221 152 Q C 1.008 176.959 176.000 -0.082 0.000 0.728 152 Q CA -0.211 55.514 55.803 -0.131 0.000 0.882 152 Q CB 0.783 29.453 28.738 -0.115 0.000 1.203 152 Q HN 0.610 nan 8.270 nan 0.000 0.441 153 L N 0.954 122.151 121.223 -0.043 0.000 2.357 153 L HA 0.611 4.951 4.340 -0.000 0.000 0.273 153 L C 0.433 177.309 176.870 0.011 0.000 1.080 153 L CA -0.532 54.299 54.840 -0.015 0.000 0.803 153 L CB 0.994 43.052 42.059 -0.001 0.000 1.174 153 L HN 0.186 nan 8.230 nan 0.000 0.443 154 A N 2.211 125.044 122.820 0.021 0.000 2.610 154 A HA -0.222 4.098 4.320 -0.000 0.000 0.299 154 A C 1.201 178.844 177.584 0.099 0.000 1.487 154 A CA 1.106 53.181 52.037 0.063 0.000 0.743 154 A CB -1.322 17.750 19.000 0.120 0.000 1.070 154 A HN 0.914 nan 8.150 nan 0.000 0.439 155 R N -0.396 120.137 120.500 0.055 0.000 2.335 155 R HA 0.198 4.538 4.340 -0.000 0.000 0.210 155 R C 1.508 177.861 176.300 0.088 0.000 0.892 155 R CA 0.799 56.947 56.100 0.080 0.000 1.048 155 R CB 0.241 30.547 30.300 0.010 0.000 1.067 155 R HN 0.656 nan 8.270 nan 0.000 0.524 156 S N -0.207 115.526 115.700 0.056 0.000 2.596 156 S HA 0.509 4.979 4.470 -0.000 0.000 0.262 156 S C -0.066 174.565 174.600 0.052 0.000 1.218 156 S CA -0.446 57.777 58.200 0.038 0.000 0.998 156 S CB 0.624 63.841 63.200 0.029 0.000 1.060 156 S HN 0.272 nan 8.310 nan 0.000 0.552 157 A N -0.677 122.163 122.820 0.033 0.000 2.327 157 A HA 0.573 4.893 4.320 -0.000 0.000 0.283 157 A C 1.314 178.950 177.584 0.086 0.000 1.127 157 A CA 0.097 52.162 52.037 0.047 0.000 0.810 157 A CB -0.493 18.509 19.000 0.003 0.000 1.066 157 A HN 1.921 nan 8.150 nan 0.000 0.492 158 G N 1.446 110.300 108.800 0.090 0.000 2.228 158 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.270 158 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.270 158 G C 0.719 175.689 174.900 0.117 0.000 0.976 158 G CA 1.554 46.721 45.100 0.112 0.000 0.636 158 G HN 1.941 nan 8.290 nan 0.000 0.542 159 T N -0.999 113.589 114.554 0.056 0.000 2.813 159 T HA 0.602 4.952 4.350 -0.000 0.000 0.297 159 T C -0.105 174.637 174.700 0.071 0.000 1.036 159 T CA 0.662 62.728 62.100 -0.057 0.000 1.044 159 T CB 1.654 70.509 68.868 -0.023 0.000 0.993 159 T HN 1.806 nan 8.240 nan 0.000 0.535 160 Y N -2.892 117.447 120.300 0.064 0.000 2.814 160 Y HA 0.638 5.188 4.550 -0.000 0.000 0.348 160 Y C -1.984 173.951 175.900 0.060 0.000 1.245 160 Y CA -1.801 56.339 58.100 0.067 0.000 1.086 160 Y CB 0.324 38.802 38.460 0.029 0.000 1.373 160 Y HN 0.594 nan 8.280 nan 0.000 0.451 161 V N 1.641 121.765 119.914 0.350 0.000 2.888 161 V HA 0.467 4.587 4.120 -0.000 0.000 0.309 161 V C -1.121 175.100 176.094 0.211 0.000 1.114 161 V CA -0.769 61.667 62.300 0.227 0.000 0.940 161 V CB 1.917 33.816 31.823 0.126 0.000 1.021 161 V HN 0.841 nan 8.190 nan 0.000 0.426 162 Q N 3.207 123.110 119.800 0.172 0.000 2.282 162 Q HA 0.531 4.871 4.340 -0.000 0.000 0.260 162 Q C -0.988 175.060 176.000 0.081 0.000 0.964 162 Q CA -0.791 55.080 55.803 0.114 0.000 0.880 162 Q CB 1.719 30.522 28.738 0.108 0.000 1.286 162 Q HN 0.673 nan 8.270 nan 0.000 0.445 163 I N 5.628 126.236 120.570 0.062 0.000 2.311 163 I HA -0.033 4.137 4.170 -0.000 0.000 0.297 163 I C 1.231 177.376 176.117 0.047 0.000 1.131 163 I CA 0.168 61.499 61.300 0.053 0.000 1.289 163 I CB 0.204 38.230 38.000 0.043 0.000 1.446 163 I HN 0.625 nan 8.210 nan 0.000 0.524 164 V N 5.810 125.754 119.914 0.051 0.000 2.343 164 V HA -0.082 4.038 4.120 -0.000 0.000 0.247 164 V C 1.093 177.211 176.094 0.041 0.000 1.051 164 V CA 1.822 64.149 62.300 0.045 0.000 1.036 164 V CB -0.424 31.427 31.823 0.047 0.000 0.654 164 V HN 0.921 nan 8.190 nan 0.000 0.451 165 A N -0.197 122.650 122.820 0.045 0.000 2.544 165 A HA 0.774 5.094 4.320 -0.000 0.000 0.291 165 A C -1.113 176.501 177.584 0.051 0.000 1.055 165 A CA -0.839 51.224 52.037 0.043 0.000 0.651 165 A CB 1.109 20.133 19.000 0.040 0.000 1.296 165 A HN 0.435 nan 8.150 nan 0.000 0.431 166 R N 0.802 121.331 120.500 0.048 0.000 2.500 166 R HA 0.669 5.009 4.340 -0.000 0.000 0.299 166 R C -2.068 174.267 176.300 0.057 0.000 1.038 166 R CA -0.617 55.516 56.100 0.056 0.000 0.903 166 R CB 1.563 31.888 30.300 0.042 0.000 1.177 166 R HN 0.316 nan 8.270 nan 0.000 0.455 167 D N 3.594 124.039 120.400 0.076 0.000 2.460 167 D HA 0.367 5.007 4.640 -0.000 0.000 0.268 167 D C 0.789 177.143 176.300 0.090 0.000 1.153 167 D CA 0.465 54.507 54.000 0.070 0.000 0.929 167 D CB 1.337 42.174 40.800 0.061 0.000 1.015 167 D HN 0.882 nan 8.370 nan 0.000 0.502 168 G N 1.659 110.505 108.800 0.075 0.000 2.826 168 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.233 168 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.233 168 G C 0.708 175.655 174.900 0.079 0.000 1.296 168 G CA 0.064 45.213 45.100 0.082 0.000 1.001 168 G HN 0.542 nan 8.290 nan 0.000 0.576 169 A N -0.812 122.078 122.820 0.116 0.000 2.267 169 A HA 0.666 4.986 4.320 -0.000 0.000 0.213 169 A C 0.372 177.907 177.584 -0.081 0.000 1.192 169 A CA 0.822 52.873 52.037 0.022 0.000 0.851 169 A CB 0.073 19.084 19.000 0.018 0.000 0.881 169 A HN 0.793 nan 8.150 nan 0.000 0.494 170 Y N -1.037 119.285 120.300 0.036 0.000 2.364 170 Y HA 0.508 5.058 4.550 -0.000 0.000 0.340 170 Y C -0.201 175.721 175.900 0.036 0.000 0.975 170 Y CA -0.750 57.374 58.100 0.041 0.000 1.089 170 Y CB 1.963 40.467 38.460 0.074 0.000 1.192 170 Y HN -0.134 nan 8.280 nan 0.000 0.454 171 V N 2.929 122.925 119.914 0.136 0.000 2.398 171 V HA 0.276 4.396 4.120 -0.000 0.000 0.286 171 V C -0.001 176.160 176.094 0.113 0.000 1.026 171 V CA -0.748 61.610 62.300 0.097 0.000 0.868 171 V CB 1.755 33.605 31.823 0.045 0.000 0.982 171 V HN 0.808 nan 8.190 nan 0.000 0.443 172 T N 7.349 121.964 114.554 0.101 0.000 2.762 172 T HA 0.510 4.860 4.350 -0.000 0.000 0.303 172 T C -0.507 174.236 174.700 0.071 0.000 0.977 172 T CA -0.618 61.537 62.100 0.091 0.000 0.961 172 T CB -0.232 68.685 68.868 0.081 0.000 0.944 172 T HN 0.461 nan 8.240 nan 0.000 0.481 173 L N 2.622 123.886 121.223 0.069 0.000 2.334 173 L HA 0.674 5.014 4.340 -0.000 0.000 0.270 173 L C 0.144 177.051 176.870 0.062 0.000 1.018 173 L CA -1.327 53.551 54.840 0.063 0.000 0.811 173 L CB 1.159 43.255 42.059 0.062 0.000 1.271 173 L HN 0.660 nan 8.230 nan 0.000 0.443 174 R N 2.014 122.554 120.500 0.066 0.000 2.204 174 R HA 0.542 4.882 4.340 -0.000 0.000 0.341 174 R C -0.515 175.821 176.300 0.059 0.000 1.035 174 R CA -0.525 55.612 56.100 0.062 0.000 0.887 174 R CB 0.480 30.821 30.300 0.068 0.000 1.114 174 R HN 0.696 nan 8.270 nan 0.000 0.473 175 L N 3.404 124.650 121.223 0.038 0.000 2.473 175 L HA 0.105 4.445 4.340 -0.000 0.000 0.268 175 L C 1.966 178.825 176.870 -0.018 0.000 1.215 175 L CA -0.469 54.380 54.840 0.014 0.000 0.823 175 L CB 0.343 42.408 42.059 0.010 0.000 1.099 175 L HN 0.588 nan 8.230 nan 0.000 0.483 176 R N 1.031 121.487 120.500 -0.073 0.000 2.105 176 R HA -0.139 4.201 4.340 -0.000 0.000 0.239 176 R C 2.254 178.503 176.300 -0.084 0.000 1.135 176 R CA 1.834 57.843 56.100 -0.152 0.000 0.967 176 R CB -0.607 29.564 30.300 -0.215 0.000 0.861 176 R HN 0.884 nan 8.270 nan 0.000 0.442 177 S N -1.134 114.537 115.700 -0.047 0.000 2.500 177 S HA -0.031 4.439 4.470 -0.000 0.000 0.239 177 S C 1.337 175.930 174.600 -0.010 0.000 0.989 177 S CA 1.105 59.290 58.200 -0.024 0.000 0.951 177 S CB -0.107 63.086 63.200 -0.012 0.000 0.759 177 S HN 0.529 nan 8.310 nan 0.000 0.523 178 G N 0.497 109.293 108.800 -0.006 0.000 2.141 178 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.231 178 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.231 178 G C -0.258 174.652 174.900 0.017 0.000 0.984 178 G CA 0.170 45.276 45.100 0.010 0.000 0.660 178 G HN 0.743 nan 8.290 nan 0.000 0.525 179 E N -0.087 120.122 120.200 0.017 0.000 2.227 179 E HA 0.601 4.951 4.350 -0.000 0.000 0.282 179 E C 0.285 176.905 176.600 0.032 0.000 1.015 179 E CA -1.020 55.394 56.400 0.023 0.000 0.823 179 E CB 0.363 30.076 29.700 0.022 0.000 1.081 179 E HN 0.085 nan 8.360 nan 0.000 0.396 180 M N 4.677 124.298 119.600 0.035 0.000 2.455 180 M HA 0.156 4.636 4.480 -0.000 0.000 0.331 180 M C -0.378 175.955 176.300 0.055 0.000 1.481 180 M CA 0.274 55.600 55.300 0.043 0.000 1.362 180 M CB -0.036 32.587 32.600 0.038 0.000 1.564 180 M HN 0.242 nan 8.290 nan 0.000 0.458 181 R N 3.017 123.554 120.500 0.062 0.000 2.540 181 R HA 0.522 4.862 4.340 -0.000 0.000 0.287 181 R C -0.528 175.833 176.300 0.101 0.000 0.980 181 R CA -0.419 55.730 56.100 0.081 0.000 0.966 181 R CB 1.326 31.665 30.300 0.065 0.000 1.106 181 R HN 0.570 nan 8.270 nan 0.000 0.480 182 K N 0.922 121.410 120.400 0.147 0.000 2.166 182 K HA 0.553 4.873 4.320 -0.000 0.000 0.245 182 K C -0.982 175.730 176.600 0.187 0.000 0.967 182 K CA -0.788 55.614 56.287 0.192 0.000 0.863 182 K CB 2.201 34.846 32.500 0.241 0.000 1.107 182 K HN 0.204 nan 8.250 nan 0.000 0.436 183 V N 1.063 121.102 119.914 0.209 0.000 3.188 183 V HA 0.084 4.204 4.120 -0.000 0.000 0.305 183 V C 0.310 176.372 176.094 -0.053 0.000 1.232 183 V CA -0.472 61.868 62.300 0.066 0.000 1.043 183 V CB 2.094 33.910 31.823 -0.011 0.000 1.068 183 V HN 0.863 nan 8.190 nan 0.000 0.439 184 E N 1.984 121.999 120.200 -0.309 0.000 2.501 184 E HA -0.092 4.258 4.350 -0.000 0.000 0.203 184 E C 1.519 177.858 176.600 -0.435 0.000 1.072 184 E CA 0.966 56.968 56.400 -0.663 0.000 0.885 184 E CB 0.036 29.485 29.700 -0.418 0.000 0.813 184 E HN 1.048 nan 8.360 nan 0.000 0.556 185 A N 1.186 123.874 122.820 -0.221 0.000 3.292 185 A HA -0.296 4.024 4.320 -0.000 0.000 0.241 185 A C 1.104 178.627 177.584 -0.102 0.000 0.569 185 A CA 2.045 54.009 52.037 -0.121 0.000 1.149 185 A CB -1.719 17.215 19.000 -0.109 0.000 1.321 185 A HN 0.334 nan 8.150 nan 0.000 0.679 186 D N 0.143 120.462 120.400 -0.135 0.000 2.346 186 D HA 0.290 4.930 4.640 -0.000 0.000 0.248 186 D C 0.131 176.387 176.300 -0.073 0.000 1.173 186 D CA 0.814 54.759 54.000 -0.093 0.000 0.878 186 D CB -0.784 39.956 40.800 -0.100 0.000 0.919 186 D HN 0.673 nan 8.370 nan 0.000 0.513 187 C N 1.344 120.601 119.300 -0.072 0.000 2.295 187 C HA 0.478 4.938 4.460 -0.000 0.000 0.331 187 C C 1.035 176.010 174.990 -0.026 0.000 1.280 187 C CA -1.461 57.526 59.018 -0.051 0.000 1.746 187 C CB 0.383 28.086 27.740 -0.062 0.000 2.328 187 C HN 0.178 nan 8.230 nan 0.000 0.521 188 R N 1.810 122.302 120.500 -0.013 0.000 2.905 188 R HA 0.394 4.734 4.340 -0.000 0.000 0.273 188 R C 0.825 177.129 176.300 0.006 0.000 1.033 188 R CA 0.454 56.555 56.100 0.002 0.000 1.182 188 R CB 0.159 30.465 30.300 0.010 0.000 1.097 188 R HN 0.926 nan 8.270 nan 0.000 0.504 189 A N -0.558 122.273 122.820 0.018 0.000 2.604 189 A HA 0.107 4.427 4.320 -0.000 0.000 0.157 189 A C 0.002 177.610 177.584 0.040 0.000 1.680 189 A CA 0.344 52.396 52.037 0.024 0.000 1.227 189 A CB -0.308 18.714 19.000 0.037 0.000 1.493 189 A HN 1.008 nan 8.150 nan 0.000 0.453 190 T N -1.520 113.065 114.554 0.051 0.000 0.541 190 T HA -0.091 4.259 4.350 -0.000 0.000 0.774 190 T C -0.200 174.585 174.700 0.142 0.000 0.992 190 T CA 0.979 63.131 62.100 0.088 0.000 4.077 190 T CB -1.474 67.444 68.868 0.083 0.000 2.303 190 T HN 1.106 nan 8.240 nan 0.000 0.398 191 L N 2.255 123.560 121.223 0.137 0.000 2.347 191 L HA 0.809 5.149 4.340 -0.000 0.000 0.268 191 L C 1.538 178.456 176.870 0.081 0.000 1.019 191 L CA -0.171 54.731 54.840 0.104 0.000 0.806 191 L CB 0.786 42.874 42.059 0.049 0.000 1.339 191 L HN 1.907 nan 8.230 nan 0.000 0.463 192 G N 0.578 109.377 108.800 -0.002 0.000 3.129 192 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.686 192 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.686 192 G C -0.374 174.378 174.900 -0.247 0.000 0.989 192 G CA -0.281 44.757 45.100 -0.102 0.000 0.810 192 G HN 0.811 nan 8.290 nan 0.000 0.539 193 E N 1.371 121.460 120.200 -0.184 0.000 2.415 193 E HA 0.378 4.728 4.350 -0.000 0.000 0.262 193 E C 0.990 177.384 176.600 -0.345 0.000 1.038 193 E CA -0.479 55.845 56.400 -0.128 0.000 0.921 193 E CB 1.398 31.103 29.700 0.008 0.000 0.950 193 E HN 1.156 nan 8.360 nan 0.000 0.438 194 V N 2.736 122.489 119.914 -0.267 0.000 3.032 194 V HA 0.139 4.259 4.120 -0.000 0.000 0.307 194 V C 1.097 177.158 176.094 -0.055 0.000 1.097 194 V CA 0.875 63.076 62.300 -0.164 0.000 1.191 194 V CB 0.661 32.593 31.823 0.182 0.000 0.964 194 V HN 0.837 nan 8.190 nan 0.000 0.494 195 G N 3.714 112.499 108.800 -0.025 0.000 2.466 195 G HA2 0.130 4.090 3.960 -0.000 0.000 0.279 195 G HA3 0.130 4.090 3.960 -0.000 0.000 0.279 195 G C 0.666 175.580 174.900 0.024 0.000 1.410 195 G CA 0.657 45.754 45.100 -0.005 0.000 1.065 195 G HN 1.254 nan 8.290 nan 0.000 0.547 196 N N -2.126 116.592 118.700 0.029 0.000 2.869 196 N HA -0.369 4.371 4.740 -0.000 0.000 0.185 196 N C 1.806 177.361 175.510 0.076 0.000 0.446 196 N CA 4.066 57.150 53.050 0.057 0.000 1.773 196 N CB -1.429 37.092 38.487 0.057 0.000 1.411 196 N HN 2.077 nan 8.380 nan 0.000 0.389 197 A N -0.791 122.089 122.820 0.099 0.000 3.275 197 A HA -0.335 3.985 4.320 -0.000 0.000 0.241 197 A C 1.134 178.774 177.584 0.094 0.000 0.607 197 A CA 2.801 54.897 52.037 0.099 0.000 1.181 197 A CB -2.314 16.734 19.000 0.080 0.000 1.304 197 A HN 0.979 nan 8.150 nan 0.000 0.682 198 E N -0.350 119.904 120.200 0.091 0.000 2.465 198 E HA 0.108 4.458 4.350 -0.000 0.000 0.191 198 E C 1.198 177.852 176.600 0.089 0.000 1.053 198 E CA 0.663 57.106 56.400 0.071 0.000 0.869 198 E CB -0.357 29.378 29.700 0.057 0.000 0.977 198 E HN 0.955 nan 8.360 nan 0.000 0.483 199 H N 2.531 121.622 119.070 0.036 0.000 2.423 199 H HA -0.065 4.491 4.556 -0.000 0.000 0.297 199 H C 2.002 177.354 175.328 0.040 0.000 1.075 199 H CA 2.011 58.084 56.048 0.040 0.000 1.342 199 H CB -0.121 29.662 29.762 0.035 0.000 1.395 199 H HN 0.363 nan 8.280 nan 0.000 0.530 200 M N -0.497 118.958 119.600 -0.243 0.000 2.722 200 M HA 0.041 4.521 4.480 -0.000 0.000 0.238 200 M C 0.207 176.416 176.300 -0.151 0.000 1.098 200 M CA 0.745 55.881 55.300 -0.273 0.000 1.062 200 M CB 0.233 32.768 32.600 -0.108 0.000 1.573 200 M HN 0.159 nan 8.290 nan 0.000 0.531 201 L N 0.572 121.735 121.223 -0.100 0.000 2.529 201 L HA 0.291 4.631 4.340 -0.000 0.000 0.223 201 L C 1.133 177.982 176.870 -0.036 0.000 1.113 201 L CA 0.490 55.304 54.840 -0.043 0.000 0.861 201 L CB -0.923 41.132 42.059 -0.006 0.000 1.012 201 L HN 0.419 nan 8.230 nan 0.000 0.461 202 R N -0.976 119.489 120.500 -0.060 0.000 2.873 202 R HA -0.007 4.333 4.340 -0.000 0.000 0.267 202 R C 0.914 177.210 176.300 -0.008 0.000 1.009 202 R CA 0.355 56.447 56.100 -0.013 0.000 1.152 202 R CB 0.941 31.236 30.300 -0.008 0.000 1.047 202 R HN -0.111 nan 8.270 nan 0.000 0.470 203 V N 2.695 122.624 119.914 0.025 0.000 3.400 203 V HA 0.054 4.174 4.120 -0.000 0.000 0.281 203 V C 0.991 177.109 176.094 0.039 0.000 1.617 203 V CA 0.426 62.739 62.300 0.022 0.000 1.044 203 V CB -0.305 31.537 31.823 0.030 0.000 0.858 203 V HN 0.921 nan 8.190 nan 0.000 0.425 204 L N 0.051 121.313 121.223 0.065 0.000 3.419 204 L HA -0.391 3.949 4.340 -0.000 0.000 0.211 204 L C 1.757 178.670 176.870 0.072 0.000 4.425 204 L CA 1.769 56.656 54.840 0.078 0.000 0.584 204 L CB -1.898 40.184 42.059 0.039 0.000 3.534 204 L HN 0.756 nan 8.230 nan 0.000 0.751 205 G N 0.155 108.989 108.800 0.057 0.000 4.933 205 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.285 205 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.285 205 G C 0.108 175.035 174.900 0.045 0.000 1.596 205 G CA 0.650 45.798 45.100 0.081 0.000 1.081 205 G HN 0.729 nan 8.290 nan 0.000 0.710 206 K N 1.484 121.882 120.400 -0.002 0.000 2.117 206 K HA 0.795 5.115 4.320 -0.000 0.000 0.240 206 K C 1.546 178.072 176.600 -0.123 0.000 1.031 206 K CA 0.276 56.528 56.287 -0.058 0.000 0.909 206 K CB 1.310 33.755 32.500 -0.091 0.000 1.097 206 K HN 0.949 nan 8.250 nan 0.000 0.492 207 A N 0.934 123.670 122.820 -0.139 0.000 1.898 207 A HA 0.003 4.323 4.320 -0.000 0.000 0.214 207 A C 2.255 179.672 177.584 -0.278 0.000 1.183 207 A CA 1.459 53.401 52.037 -0.158 0.000 0.622 207 A CB -1.350 17.583 19.000 -0.113 0.000 0.824 207 A HN 0.931 nan 8.150 nan 0.000 0.444 208 G N -0.169 108.398 108.800 -0.388 0.000 2.462 208 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.220 208 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.220 208 G C 1.669 175.822 174.900 -1.245 0.000 1.121 208 G CA 1.404 46.106 45.100 -0.664 0.000 0.758 208 G HN 0.795 nan 8.290 nan 0.000 0.559 209 A N 1.018 123.223 122.820 -1.025 0.000 1.958 209 A HA 0.100 4.420 4.320 -0.000 0.000 0.221 209 A C 2.744 180.032 177.584 -0.493 0.000 1.178 209 A CA 2.558 54.121 52.037 -0.790 0.000 0.642 209 A CB -0.625 18.286 19.000 -0.148 0.000 0.816 209 A HN 0.853 nan 8.150 nan 0.000 0.453 210 A N -1.624 121.000 122.820 -0.327 0.000 1.984 210 A HA 0.056 4.376 4.320 -0.000 0.000 0.214 210 A C 2.171 179.693 177.584 -0.103 0.000 1.173 210 A CA 0.831 52.797 52.037 -0.119 0.000 0.673 210 A CB -0.293 18.662 19.000 -0.074 0.000 0.830 210 A HN 0.331 nan 8.150 nan 0.000 0.453 211 R N -0.176 120.194 120.500 -0.216 0.000 2.073 211 R HA -0.173 4.167 4.340 -0.000 0.000 0.234 211 R C 1.615 177.950 176.300 0.059 0.000 1.134 211 R CA 1.647 57.692 56.100 -0.092 0.000 0.952 211 R CB -0.922 29.301 30.300 -0.128 0.000 0.850 211 R HN 0.912 nan 8.270 nan 0.000 0.433 212 W N 0.216 121.554 121.300 0.063 0.000 3.391 212 W HA 0.228 4.888 4.660 -0.000 0.000 0.275 212 W C 0.552 177.133 176.519 0.103 0.000 1.318 212 W CA -0.641 56.752 57.345 0.081 0.000 1.665 212 W CB -0.583 28.931 29.460 0.091 0.000 1.078 212 W HN -0.118 nan 8.180 nan 0.000 0.732 213 R N 0.509 121.242 120.500 0.388 0.000 2.543 213 R HA 0.251 4.591 4.340 -0.000 0.000 0.323 213 R C 1.158 177.573 176.300 0.192 0.000 1.002 213 R CA 0.325 56.607 56.100 0.303 0.000 1.106 213 R CB 0.257 30.715 30.300 0.264 0.000 1.280 213 R HN 0.236 nan 8.270 nan 0.000 0.549 214 G N 1.390 110.292 108.800 0.169 0.000 2.289 214 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.280 214 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.280 214 G C -0.308 174.656 174.900 0.106 0.000 1.089 214 G CA 0.151 45.326 45.100 0.126 0.000 0.939 214 G HN 0.130 nan 8.290 nan 0.000 0.499 215 V N 1.116 121.085 119.914 0.091 0.000 2.439 215 V HA 0.431 4.551 4.120 -0.000 0.000 0.277 215 V C 0.563 176.693 176.094 0.060 0.000 1.008 215 V CA -1.529 60.819 62.300 0.080 0.000 0.846 215 V CB 1.081 32.941 31.823 0.062 0.000 1.031 215 V HN 0.428 nan 8.190 nan 0.000 0.441 216 R N 4.133 124.687 120.500 0.090 0.000 2.738 216 R HA 0.345 4.685 4.340 -0.000 0.000 0.268 216 R C -2.236 174.094 176.300 0.050 0.000 1.062 216 R CA -1.554 54.593 56.100 0.077 0.000 1.158 216 R CB 0.402 30.768 30.300 0.110 0.000 1.046 216 R HN 0.404 nan 8.270 nan 0.000 0.493 217 P HA 0.045 nan 4.420 nan 0.000 0.269 217 P C -0.656 176.594 177.300 -0.083 0.000 1.215 217 P CA -0.009 63.068 63.100 -0.039 0.000 0.780 217 P CB 0.482 32.166 31.700 -0.026 0.000 0.898 218 T N 1.341 115.775 114.554 -0.200 0.000 2.771 218 T HA 0.322 4.672 4.350 -0.000 0.000 0.281 218 T C 0.002 174.619 174.700 -0.139 0.000 0.982 218 T CA -0.481 61.410 62.100 -0.348 0.000 0.978 218 T CB 0.844 69.370 68.868 -0.569 0.000 0.930 218 T HN 0.099 nan 8.240 nan 0.000 0.447 219 V N 4.662 124.546 119.914 -0.050 0.000 2.383 219 V HA 0.351 4.471 4.120 -0.000 0.000 0.275 219 V C 0.554 176.625 176.094 -0.038 0.000 1.036 219 V CA -1.066 61.218 62.300 -0.026 0.000 0.889 219 V CB 0.636 32.461 31.823 0.003 0.000 0.985 219 V HN 0.750 nan 8.190 nan 0.000 0.459 220 R N 3.218 123.688 120.500 -0.049 0.000 2.489 220 R HA 0.251 4.591 4.340 -0.000 0.000 0.287 220 R C 1.619 177.835 176.300 -0.140 0.000 1.053 220 R CA 0.514 56.577 56.100 -0.062 0.000 1.036 220 R CB 0.247 30.535 30.300 -0.020 0.000 0.966 220 R HN 0.908 nan 8.270 nan 0.000 0.432 221 G N 0.954 109.549 108.800 -0.341 0.000 2.450 221 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.220 221 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.220 221 G C 1.228 175.939 174.900 -0.314 0.000 1.130 221 G CA 1.228 45.851 45.100 -0.795 0.000 0.760 221 G HN 0.622 nan 8.290 nan 0.000 0.557 222 T N 0.099 114.618 114.554 -0.058 0.000 3.163 222 T HA 0.377 4.727 4.350 -0.000 0.000 0.260 222 T C 2.004 176.710 174.700 0.010 0.000 1.156 222 T CA 1.308 63.436 62.100 0.046 0.000 1.072 222 T CB -0.281 68.722 68.868 0.225 0.000 0.937 222 T HN 0.286 nan 8.240 nan 0.000 0.528 223 A N 0.430 123.234 122.820 -0.027 0.000 2.343 223 A HA 0.494 4.814 4.320 -0.000 0.000 0.223 223 A C 0.979 178.550 177.584 -0.022 0.000 1.214 223 A CA -0.309 51.718 52.037 -0.018 0.000 0.900 223 A CB 0.004 18.992 19.000 -0.020 0.000 0.942 223 A HN 0.638 nan 8.150 nan 0.000 0.507 224 M N -0.989 118.591 119.600 -0.033 0.000 2.686 224 M HA 0.441 4.921 4.480 -0.000 0.000 0.262 224 M C -0.710 175.584 176.300 -0.010 0.000 1.139 224 M CA -0.784 54.505 55.300 -0.018 0.000 0.928 224 M CB 0.065 32.657 32.600 -0.012 0.000 1.482 224 M HN 0.043 nan 8.290 nan 0.000 0.545 225 N N 0.029 118.725 118.700 -0.005 0.000 2.489 225 N HA 0.305 5.045 4.740 -0.000 0.000 0.284 225 N C -2.248 173.260 175.510 -0.004 0.000 1.158 225 N CA -1.286 51.760 53.050 -0.007 0.000 0.965 225 N CB 0.687 39.168 38.487 -0.009 0.000 1.195 225 N HN 0.352 nan 8.380 nan 0.000 0.506 226 P HA -0.230 nan 4.420 nan 0.000 0.218 226 P C 1.308 178.594 177.300 -0.023 0.000 1.150 226 P CA 0.988 64.079 63.100 -0.014 0.000 0.841 226 P CB 0.129 31.817 31.700 -0.019 0.000 0.784 227 V N -3.383 116.517 119.914 -0.023 0.000 2.970 227 V HA -0.088 4.032 4.120 -0.000 0.000 0.260 227 V C 1.330 177.398 176.094 -0.043 0.000 1.100 227 V CA 1.927 64.208 62.300 -0.031 0.000 1.122 227 V CB -0.902 30.907 31.823 -0.024 0.000 0.721 227 V HN 0.021 nan 8.190 nan 0.000 0.483 228 D N -1.166 119.216 120.400 -0.031 0.000 2.380 228 D HA 0.182 4.822 4.640 -0.000 0.000 0.212 228 D C 0.383 176.661 176.300 -0.037 0.000 1.021 228 D CA 0.586 54.564 54.000 -0.038 0.000 0.884 228 D CB 0.421 41.213 40.800 -0.013 0.000 1.001 228 D HN 0.632 nan 8.370 nan 0.000 0.506 229 H N -0.871 118.117 119.070 -0.137 0.000 3.085 229 H HA 0.155 4.711 4.556 -0.000 0.000 0.356 229 H C -2.309 172.934 175.328 -0.142 0.000 1.178 229 H CA -1.126 54.813 56.048 -0.183 0.000 1.214 229 H CB 2.499 32.157 29.762 -0.174 0.000 1.881 229 H HN -0.361 nan 8.280 nan 0.000 0.538 230 P HA -0.101 nan 4.420 nan 0.000 0.217 230 P C 0.472 177.892 177.300 0.200 0.000 1.148 230 P CA 1.488 64.576 63.100 -0.019 0.000 0.828 230 P CB 0.000 31.618 31.700 -0.137 0.000 0.783 231 H N -1.980 117.257 119.070 0.277 0.000 2.536 231 H HA 0.159 4.715 4.556 -0.000 0.000 0.276 231 H C 2.000 177.233 175.328 -0.159 0.000 1.019 231 H CA -0.217 55.738 56.048 -0.155 0.000 1.159 231 H CB -0.252 29.366 29.762 -0.240 0.000 1.373 231 H HN 0.145 nan 8.280 nan 0.000 0.584 232 G N 1.493 110.332 108.800 0.066 0.000 2.719 232 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.219 232 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.219 232 G C 1.191 176.069 174.900 -0.036 0.000 1.234 232 G CA 0.725 45.829 45.100 0.007 0.000 0.788 232 G HN 0.678 nan 8.290 nan 0.000 0.619 233 G N -1.136 107.628 108.800 -0.059 0.000 2.606 233 G HA2 0.370 4.330 3.960 -0.000 0.000 0.285 233 G HA3 0.370 4.330 3.960 -0.000 0.000 0.285 233 G C 0.510 175.391 174.900 -0.033 0.000 1.311 233 G CA 0.699 45.761 45.100 -0.063 0.000 0.922 233 G HN 2.314 nan 8.290 nan 0.000 0.559 234 G N -2.801 105.985 108.800 -0.023 0.000 2.336 234 G HA2 0.606 4.566 3.960 -0.000 0.000 0.300 234 G HA3 0.606 4.566 3.960 -0.000 0.000 0.300 234 G C -0.273 174.623 174.900 -0.007 0.000 1.375 234 G CA 0.614 45.707 45.100 -0.012 0.000 0.885 234 G HN 2.049 nan 8.290 nan 0.000 0.599 235 E N -1.557 118.640 120.200 -0.004 0.000 2.267 235 E HA 0.289 4.639 4.350 -0.000 0.000 0.229 235 E C 0.482 177.083 176.600 0.001 0.000 1.193 235 E CA 2.363 58.762 56.400 -0.002 0.000 0.695 235 E CB -1.280 28.417 29.700 -0.004 0.000 1.219 235 E HN 2.723 nan 8.360 nan 0.000 0.391 236 G N 1.230 110.031 108.800 0.002 0.000 3.292 236 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.636 236 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.636 236 G C 0.642 175.549 174.900 0.012 0.000 1.069 236 G CA 0.027 45.130 45.100 0.005 0.000 0.890 236 G HN 0.378 nan 8.290 nan 0.000 0.427 237 R N 0.967 121.476 120.500 0.016 0.000 3.649 237 R HA -0.394 3.946 4.340 -0.000 0.000 0.501 237 R C 1.269 177.600 176.300 0.051 0.000 0.270 237 R CA 2.132 58.251 56.100 0.031 0.000 1.034 237 R CB -1.745 28.569 30.300 0.023 0.000 0.713 237 R HN 1.831 nan 8.270 nan 0.000 0.438 238 N N -1.461 117.271 118.700 0.054 0.000 6.420 238 N HA -0.240 4.500 4.740 -0.000 0.000 0.404 238 N C 0.267 175.878 175.510 0.169 0.000 0.965 238 N CA 1.618 54.711 53.050 0.071 0.000 1.925 238 N CB -0.608 37.897 38.487 0.029 0.000 0.731 238 N HN 0.465 nan 8.380 nan 0.000 0.511 239 F N -1.554 118.356 119.950 -0.066 0.000 1.784 239 F HA 0.171 4.698 4.527 0.000 0.000 0.244 239 F C 1.148 176.888 175.800 -0.100 0.000 1.268 239 F CA 1.633 59.572 58.000 -0.101 0.000 1.241 239 F CB -0.829 38.090 39.000 -0.134 0.000 2.065 239 F HN 0.824 nan 8.300 nan 0.000 0.110 240 G N 4.041 112.979 108.800 0.230 0.000 2.450 240 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.302 240 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.302 240 G C -0.170 174.733 174.900 0.006 0.000 0.957 240 G CA 1.299 46.449 45.100 0.083 0.000 1.005 240 G HN 0.530 nan 8.290 nan 0.000 0.514 241 K N -1.667 118.769 120.400 0.060 0.000 2.469 241 K HA 0.513 4.833 4.320 -0.000 0.000 0.268 241 K C -0.717 175.927 176.600 0.074 0.000 1.027 241 K CA -1.118 55.121 56.287 -0.080 0.000 0.893 241 K CB 1.349 33.634 32.500 -0.357 0.000 1.460 241 K HN 0.266 nan 8.250 nan 0.000 0.449 242 H N 0.747 119.909 119.070 0.153 0.000 2.502 242 H HA 0.213 4.769 4.556 -0.000 0.000 0.327 242 H C -2.340 173.171 175.328 0.304 0.000 1.099 242 H CA -1.466 54.704 56.048 0.204 0.000 1.323 242 H CB 0.817 30.660 29.762 0.135 0.000 1.450 242 H HN 0.110 nan 8.280 nan 0.000 0.502 243 P HA -0.048 nan 4.420 nan 0.000 0.260 243 P C -1.047 176.535 177.300 0.470 0.000 1.207 243 P CA 0.259 63.655 63.100 0.494 0.000 0.780 243 P CB 0.191 32.065 31.700 0.289 0.000 0.789 244 V N 0.853 121.122 119.914 0.592 0.000 3.007 244 V HA 0.740 4.860 4.120 -0.000 0.000 0.311 244 V C 0.066 176.218 176.094 0.097 0.000 1.120 244 V CA -0.987 61.471 62.300 0.265 0.000 0.980 244 V CB 1.712 33.657 31.823 0.204 0.000 1.033 244 V HN 0.482 nan 8.190 nan 0.000 0.429 245 T N -0.170 114.452 114.554 0.114 0.000 2.860 245 T HA 0.375 4.725 4.350 -0.000 0.000 0.299 245 T C -1.663 172.995 174.700 -0.070 0.000 1.045 245 T CA -1.001 61.188 62.100 0.148 0.000 1.071 245 T CB 0.683 69.734 68.868 0.305 0.000 0.985 245 T HN 0.648 nan 8.240 nan 0.000 0.537 246 P HA -0.079 nan 4.420 nan 0.000 0.224 246 P C 0.244 176.932 177.300 -1.020 0.000 1.138 246 P CA 1.133 63.599 63.100 -1.058 0.000 0.780 246 P CB -0.003 30.952 31.700 -1.243 0.000 0.755 247 W N -1.681 119.491 121.300 -0.214 0.000 2.818 247 W HA 0.445 5.105 4.660 -0.000 0.000 0.403 247 W C 0.558 177.013 176.519 -0.107 0.000 0.991 247 W CA -0.026 57.236 57.345 -0.139 0.000 1.925 247 W CB -0.097 29.312 29.460 -0.085 0.000 1.166 247 W HN -0.016 nan 8.180 nan 0.000 0.605 248 G N 2.017 110.824 108.800 0.011 0.000 2.422 248 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.290 248 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.290 248 G C -0.935 174.016 174.900 0.085 0.000 1.059 248 G CA -0.041 45.079 45.100 0.034 0.000 1.242 248 G HN 0.073 nan 8.290 nan 0.000 0.520 249 V N 2.676 122.653 119.914 0.105 0.000 2.559 249 V HA 0.336 4.456 4.120 -0.000 0.000 0.289 249 V C 0.320 176.481 176.094 0.112 0.000 1.036 249 V CA -1.198 61.161 62.300 0.098 0.000 0.887 249 V CB 1.729 33.611 31.823 0.099 0.000 1.022 249 V HN 0.808 nan 8.190 nan 0.000 0.442 250 Q N 2.176 122.038 119.800 0.102 0.000 3.042 250 Q HA -0.098 4.242 4.340 -0.000 0.000 0.358 250 Q C 0.819 176.892 176.000 0.122 0.000 1.064 250 Q CA 0.970 56.847 55.803 0.123 0.000 1.188 250 Q CB -0.297 28.486 28.738 0.074 0.000 0.967 250 Q HN 0.795 nan 8.270 nan 0.000 0.414 251 T N 1.684 116.333 114.554 0.159 0.000 2.896 251 T HA -0.047 4.303 4.350 -0.000 0.000 0.263 251 T C 0.560 175.327 174.700 0.112 0.000 1.050 251 T CA 0.865 63.049 62.100 0.139 0.000 1.140 251 T CB 0.175 69.146 68.868 0.172 0.000 0.877 251 T HN 0.306 nan 8.240 nan 0.000 0.457 252 K N 1.906 122.378 120.400 0.120 0.000 3.006 252 K HA 0.528 4.848 4.320 -0.000 0.000 0.262 252 K C 0.548 177.192 176.600 0.073 0.000 1.289 252 K CA -0.235 56.105 56.287 0.089 0.000 1.245 252 K CB -0.120 32.434 32.500 0.090 0.000 1.614 252 K HN 0.473 nan 8.250 nan 0.000 0.322 253 G N -1.094 107.743 108.800 0.062 0.000 2.455 253 G HA2 0.083 4.043 3.960 -0.000 0.000 0.223 253 G HA3 0.083 4.043 3.960 -0.000 0.000 0.223 253 G C -1.260 173.663 174.900 0.038 0.000 1.226 253 G CA -0.956 44.171 45.100 0.046 0.000 0.948 253 G HN 0.105 nan 8.290 nan 0.000 0.478 254 K N -1.722 118.695 120.400 0.028 0.000 1.497 254 K HA -0.189 4.131 4.320 -0.000 0.000 0.694 254 K C 0.514 177.125 176.600 0.018 0.000 1.790 254 K CA 1.539 57.838 56.287 0.021 0.000 1.194 254 K CB -0.631 31.884 32.500 0.026 0.000 2.108 254 K HN 0.613 nan 8.250 nan 0.000 0.560 255 K N -0.678 119.730 120.400 0.013 0.000 2.567 255 K HA 0.025 4.345 4.320 -0.000 0.000 0.199 255 K C 0.815 177.419 176.600 0.006 0.000 1.412 255 K CA 1.722 58.014 56.287 0.009 0.000 1.020 255 K CB 0.191 32.694 32.500 0.005 0.000 1.487 255 K HN 0.921 nan 8.250 nan 0.000 0.531 256 T N -1.572 112.983 114.554 0.002 0.000 10.732 256 T HA -0.306 4.044 4.350 -0.000 0.000 0.396 256 T C 0.375 175.069 174.700 -0.010 0.000 1.605 256 T CA 1.483 63.579 62.100 -0.006 0.000 2.571 256 T CB -1.396 67.468 68.868 -0.007 0.000 2.779 256 T HN 0.207 nan 8.240 nan 0.000 1.025 257 R N 2.390 122.887 120.500 -0.005 0.000 2.404 257 R HA 0.469 4.809 4.340 -0.000 0.000 0.315 257 R C -0.613 175.683 176.300 -0.007 0.000 1.032 257 R CA 0.975 57.072 56.100 -0.005 0.000 0.992 257 R CB 0.148 30.448 30.300 0.000 0.000 0.959 257 R HN 0.495 nan 8.270 nan 0.000 0.428 258 S N 4.421 120.116 115.700 -0.009 0.000 2.385 258 S HA 0.150 4.620 4.470 -0.000 0.000 0.191 258 S C -0.073 174.521 174.600 -0.009 0.000 1.196 258 S CA -0.759 57.435 58.200 -0.010 0.000 1.178 258 S CB 0.201 63.393 63.200 -0.013 0.000 1.258 258 S HN 0.812 nan 8.310 nan 0.000 0.430 259 N N 3.130 121.827 118.700 -0.006 0.000 2.513 259 N HA 0.119 4.859 4.740 -0.000 0.000 0.196 259 N C 0.945 176.450 175.510 -0.008 0.000 1.041 259 N CA 0.917 53.966 53.050 -0.001 0.000 0.916 259 N CB -0.059 38.435 38.487 0.011 0.000 1.172 259 N HN 0.739 nan 8.380 nan 0.000 0.444 260 K N -0.075 120.315 120.400 -0.017 0.000 3.495 260 K HA -0.221 4.099 4.320 -0.000 0.000 0.315 260 K C 0.987 177.563 176.600 -0.040 0.000 1.301 260 K CA 1.370 57.638 56.287 -0.031 0.000 0.985 260 K CB -0.601 31.883 32.500 -0.027 0.000 1.244 260 K HN 0.282 nan 8.250 nan 0.000 0.433 261 R N 0.061 120.548 120.500 -0.022 0.000 2.404 261 R HA 0.039 4.379 4.340 -0.000 0.000 0.237 261 R C 1.083 177.379 176.300 -0.007 0.000 0.907 261 R CA 1.271 57.362 56.100 -0.015 0.000 1.063 261 R CB 0.552 30.862 30.300 0.017 0.000 1.134 261 R HN 0.361 nan 8.270 nan 0.000 0.529 262 T N -3.921 110.633 114.554 -0.000 0.000 3.087 262 T HA 0.113 4.463 4.350 -0.000 0.000 0.283 262 T C 0.423 175.103 174.700 -0.035 0.000 0.956 262 T CA -0.282 61.856 62.100 0.064 0.000 0.894 262 T CB 0.310 69.304 68.868 0.211 0.000 1.160 262 T HN -0.065 nan 8.240 nan 0.000 0.532 263 D N 2.161 122.517 120.400 -0.073 0.000 2.389 263 D HA -0.035 4.605 4.640 -0.000 0.000 0.221 263 D C 1.740 177.952 176.300 -0.145 0.000 0.974 263 D CA 0.821 54.777 54.000 -0.074 0.000 0.923 263 D CB 0.045 40.807 40.800 -0.063 0.000 0.892 263 D HN 0.503 nan 8.370 nan 0.000 0.518 264 K N 0.536 120.748 120.400 -0.313 0.000 2.044 264 K HA -0.039 4.281 4.320 -0.000 0.000 0.204 264 K C 1.184 177.549 176.600 -0.390 0.000 1.049 264 K CA 0.813 56.831 56.287 -0.449 0.000 0.945 264 K CB -0.532 31.528 32.500 -0.732 0.000 0.724 264 K HN 0.117 nan 8.250 nan 0.000 0.440 265 F N 1.103 121.021 119.950 -0.053 0.000 2.754 265 F HA 0.263 4.790 4.527 -0.000 0.000 0.303 265 F C 0.074 175.867 175.800 -0.012 0.000 1.196 265 F CA -0.180 57.799 58.000 -0.036 0.000 1.416 265 F CB -0.124 38.883 39.000 0.012 0.000 1.092 265 F HN -0.133 nan 8.300 nan 0.000 0.541 266 I N 0.275 120.892 120.570 0.077 0.000 2.355 266 I HA 0.128 4.298 4.170 -0.000 0.000 0.288 266 I C 0.657 176.788 176.117 0.023 0.000 0.999 266 I CA -0.430 60.904 61.300 0.058 0.000 1.163 266 I CB 1.812 39.835 38.000 0.038 0.000 1.316 266 I HN -0.118 nan 8.210 nan 0.000 0.454 267 V N 5.381 125.315 119.914 0.034 0.000 2.331 267 V HA 0.118 4.237 4.120 -0.000 0.000 0.242 267 V C 0.958 177.061 176.094 0.015 0.000 1.034 267 V CA 1.014 63.326 62.300 0.020 0.000 1.027 267 V CB -0.244 31.598 31.823 0.031 0.000 0.667 267 V HN 0.669 nan 8.190 nan 0.000 0.457 268 R N 0.470 120.983 120.500 0.021 0.000 2.522 268 R HA 0.351 4.691 4.340 -0.000 0.000 0.283 268 R C -0.859 175.452 176.300 0.019 0.000 1.074 268 R CA -0.563 55.547 56.100 0.017 0.000 0.925 268 R CB 1.673 31.984 30.300 0.018 0.000 1.205 268 R HN 0.261 nan 8.270 nan 0.000 0.436 269 R N 2.399 122.908 120.500 0.015 0.000 2.582 269 R HA 0.153 4.493 4.340 -0.000 0.000 0.271 269 R C 0.443 176.751 176.300 0.014 0.000 1.078 269 R CA -0.386 55.722 56.100 0.015 0.000 1.127 269 R CB 0.771 31.078 30.300 0.011 0.000 1.038 269 R HN 0.526 nan 8.270 nan 0.000 0.500 270 R N 1.181 121.689 120.500 0.013 0.000 2.698 270 R HA 0.029 4.369 4.340 -0.000 0.000 0.266 270 R C -0.836 175.470 176.300 0.011 0.000 1.026 270 R CA 0.659 56.766 56.100 0.012 0.000 1.102 270 R CB 0.543 30.848 30.300 0.009 0.000 0.978 270 R HN 0.596 nan 8.270 nan 0.000 0.436 271 S N 0.000 115.706 115.700 0.011 0.000 2.498 271 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 271 S CA 0.000 58.206 58.200 0.010 0.000 1.107 271 S CB 0.000 63.206 63.200 0.010 0.000 0.593 271 S HN 0.000 nan 8.310 nan 0.000 0.517