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 2qam_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 0.000 177.606 177.584 0.037 0.000 1.274 1 A CA 0.000 52.056 52.037 0.031 0.000 0.836 1 A CB 0.000 19.014 19.000 0.023 0.000 0.831 2 V N -1.965 117.969 119.914 0.033 0.000 2.379 2 V HA 0.357 4.477 4.120 -0.000 0.000 0.243 2 V C 1.032 177.146 176.094 0.034 0.000 1.035 2 V CA 0.852 63.174 62.300 0.036 0.000 1.035 2 V CB -1.380 30.461 31.823 0.030 0.000 0.673 2 V HN 2.084 nan 8.190 nan 0.000 0.457 3 V N 1.651 121.580 119.914 0.025 0.000 3.796 3 V HA -0.176 3.944 4.120 -0.000 0.000 0.495 3 V C 0.847 176.955 176.094 0.024 0.000 0.682 3 V CA 1.036 63.349 62.300 0.022 0.000 1.997 3 V CB -1.237 30.599 31.823 0.023 0.000 2.406 3 V HN 0.811 nan 8.190 nan 0.000 0.506 4 K N 2.673 123.083 120.400 0.017 0.000 2.916 4 K HA 0.529 4.849 4.320 -0.000 0.000 0.320 4 K C 0.127 176.738 176.600 0.020 0.000 1.032 4 K CA 0.233 56.529 56.287 0.015 0.000 1.074 4 K CB 0.591 33.092 32.500 0.001 0.000 1.192 4 K HN 0.863 nan 8.250 nan 0.000 0.468 5 C N 1.158 120.467 119.300 0.016 0.000 2.891 5 C HA 0.316 4.776 4.460 -0.000 0.000 0.342 5 C C -0.836 174.163 174.990 0.014 0.000 1.126 5 C CA -1.179 57.853 59.018 0.023 0.000 1.322 5 C CB 1.758 29.523 27.740 0.041 0.000 1.763 5 C HN 0.505 nan 8.230 nan 0.000 0.491 6 K N 2.618 123.028 120.400 0.016 0.000 2.401 6 K HA 0.163 4.483 4.320 -0.000 0.000 0.278 6 K C -2.087 174.523 176.600 0.017 0.000 1.018 6 K CA -1.203 55.091 56.287 0.012 0.000 0.981 6 K CB 0.495 33.002 32.500 0.012 0.000 0.933 6 K HN 0.341 nan 8.250 nan 0.000 0.477 7 P HA -0.038 nan 4.420 nan 0.000 0.285 7 P C 0.848 178.163 177.300 0.026 0.000 1.521 7 P CA 0.474 63.586 63.100 0.020 0.000 0.792 7 P CB -0.059 31.646 31.700 0.008 0.000 1.613 8 T N -2.062 112.508 114.554 0.026 0.000 2.869 8 T HA -0.112 4.238 4.350 -0.000 0.000 0.270 8 T C 0.683 175.400 174.700 0.029 0.000 1.082 8 T CA 1.598 63.713 62.100 0.025 0.000 1.123 8 T CB -0.312 68.571 68.868 0.025 0.000 0.856 8 T HN 0.363 nan 8.240 nan 0.000 0.499 9 S N -0.160 115.562 115.700 0.037 0.000 2.578 9 S HA 0.548 5.018 4.470 -0.000 0.000 0.272 9 S C -3.426 171.203 174.600 0.049 0.000 1.145 9 S CA -1.368 56.855 58.200 0.038 0.000 0.835 9 S CB 1.602 64.825 63.200 0.037 0.000 1.104 9 S HN 0.084 nan 8.310 nan 0.000 0.458 10 P HA 0.377 nan 4.420 nan 0.000 0.271 10 P C 1.005 178.324 177.300 0.033 0.000 1.218 10 P CA 1.372 64.496 63.100 0.041 0.000 0.780 10 P CB 0.253 31.965 31.700 0.020 0.000 0.901 11 G N 1.790 110.606 108.800 0.026 0.000 2.153 11 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.252 11 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.252 11 G C 0.919 175.849 174.900 0.050 0.000 0.994 11 G CA 0.217 45.319 45.100 0.005 0.000 0.698 11 G HN 0.639 nan 8.290 nan 0.000 0.521 12 R N -0.346 120.206 120.500 0.085 0.000 2.725 12 R HA 0.107 4.447 4.340 -0.000 0.000 0.207 12 R C 2.461 178.823 176.300 0.103 0.000 0.924 12 R CA 0.979 57.134 56.100 0.091 0.000 1.098 12 R CB -0.408 29.937 30.300 0.075 0.000 1.602 12 R HN 0.544 nan 8.270 nan 0.000 0.615 13 R N -0.531 120.042 120.500 0.123 0.000 2.159 13 R HA -0.102 4.238 4.340 -0.000 0.000 0.237 13 R C 0.850 177.180 176.300 0.049 0.000 1.131 13 R CA 1.955 58.108 56.100 0.088 0.000 0.982 13 R CB -0.515 29.845 30.300 0.099 0.000 0.868 13 R HN 0.201 nan 8.270 nan 0.000 0.453 14 H N 0.275 119.353 119.070 0.013 0.000 2.547 14 H HA 0.239 4.795 4.556 0.000 0.000 0.272 14 H C 0.226 175.565 175.328 0.018 0.000 0.971 14 H CA 0.207 56.262 56.048 0.011 0.000 1.245 14 H CB 0.280 30.044 29.762 0.003 0.000 1.440 14 H HN -0.109 nan 8.280 nan 0.000 0.540 15 V N 1.734 121.733 119.914 0.141 0.000 2.752 15 V HA -0.070 4.050 4.120 -0.000 0.000 0.306 15 V C 0.183 176.321 176.094 0.075 0.000 1.099 15 V CA 0.540 62.901 62.300 0.103 0.000 1.240 15 V CB 0.455 32.340 31.823 0.102 0.000 0.887 15 V HN 0.044 nan 8.190 nan 0.000 0.499 16 V N 6.197 126.155 119.914 0.072 0.000 2.439 16 V HA 0.275 4.395 4.120 -0.000 0.000 0.277 16 V C 0.292 176.425 176.094 0.066 0.000 1.008 16 V CA -0.933 61.400 62.300 0.056 0.000 0.846 16 V CB 1.117 32.966 31.823 0.043 0.000 1.031 16 V HN 0.920 nan 8.190 nan 0.000 0.441 17 K N 2.245 122.684 120.400 0.066 0.000 2.462 17 K HA 0.636 4.956 4.320 -0.000 0.000 0.257 17 K C -0.310 176.333 176.600 0.071 0.000 1.062 17 K CA -0.378 55.954 56.287 0.074 0.000 0.923 17 K CB 0.861 33.398 32.500 0.062 0.000 1.210 17 K HN 0.367 nan 8.250 nan 0.000 0.502 18 V N 0.898 120.858 119.914 0.077 0.000 2.848 18 V HA 0.185 4.305 4.120 -0.000 0.000 0.262 18 V C -1.589 174.552 176.094 0.077 0.000 1.061 18 V CA -0.771 61.577 62.300 0.080 0.000 0.930 18 V CB 1.187 33.075 31.823 0.108 0.000 1.058 18 V HN 0.495 nan 8.190 nan 0.000 0.491 19 V N 3.101 123.048 119.914 0.055 0.000 2.435 19 V HA 0.729 4.849 4.120 -0.000 0.000 0.290 19 V C -0.021 176.100 176.094 0.045 0.000 1.030 19 V CA -0.424 61.902 62.300 0.044 0.000 0.881 19 V CB 1.818 33.655 31.823 0.023 0.000 0.983 19 V HN 0.772 nan 8.190 nan 0.000 0.445 20 N N 6.041 124.771 118.700 0.051 0.000 3.044 20 N HA 0.410 5.150 4.740 -0.000 0.000 0.254 20 N C -1.235 174.299 175.510 0.038 0.000 1.253 20 N CA -2.220 50.860 53.050 0.050 0.000 0.944 20 N CB 1.340 39.867 38.487 0.067 0.000 1.217 20 N HN 0.561 nan 8.380 nan 0.000 0.498 21 P HA -0.215 nan 4.420 nan 0.000 0.219 21 P C 0.311 177.625 177.300 0.024 0.000 1.145 21 P CA 1.225 64.335 63.100 0.017 0.000 0.813 21 P CB 0.191 31.898 31.700 0.013 0.000 0.771 22 E N -0.953 119.265 120.200 0.031 0.000 2.365 22 E HA 0.134 4.484 4.350 -0.000 0.000 0.188 22 E C -0.099 176.533 176.600 0.053 0.000 1.102 22 E CA -0.399 56.023 56.400 0.036 0.000 0.927 22 E CB -0.360 29.358 29.700 0.029 0.000 1.073 22 E HN 0.140 nan 8.360 nan 0.000 0.467 23 L N 2.059 123.318 121.223 0.060 0.000 2.295 23 L HA 0.217 4.556 4.340 -0.000 0.000 0.285 23 L C -0.184 176.751 176.870 0.108 0.000 1.035 23 L CA -0.944 53.950 54.840 0.091 0.000 0.806 23 L CB 1.078 43.196 42.059 0.098 0.000 1.214 23 L HN 0.220 nan 8.230 nan 0.000 0.426 24 H N 2.977 122.067 119.070 0.033 0.000 3.195 24 H HA -0.077 4.479 4.556 -0.000 0.000 0.302 24 H C 0.581 175.918 175.328 0.014 0.000 0.950 24 H CA 1.052 57.117 56.048 0.028 0.000 1.398 24 H CB 0.618 30.408 29.762 0.046 0.000 1.377 24 H HN 0.534 nan 8.280 nan 0.000 0.572 25 K N 3.428 123.612 120.400 -0.361 0.000 2.356 25 K HA 0.136 4.456 4.320 -0.000 0.000 0.195 25 K C 1.253 177.583 176.600 -0.450 0.000 1.037 25 K CA 0.461 56.560 56.287 -0.313 0.000 1.014 25 K CB 0.741 33.136 32.500 -0.174 0.000 0.815 25 K HN 0.688 nan 8.250 nan 0.000 0.507 26 G N 1.430 109.665 108.800 -0.942 0.000 2.510 26 G HA2 0.179 4.139 3.960 -0.000 0.000 0.280 26 G HA3 0.179 4.139 3.960 -0.000 0.000 0.280 26 G C -0.561 174.179 174.900 -0.267 0.000 1.386 26 G CA -0.498 44.281 45.100 -0.536 0.000 1.047 26 G HN -0.012 nan 8.290 nan 0.000 0.527 27 K N 0.743 121.153 120.400 0.017 0.000 2.107 27 K HA 0.313 4.633 4.320 -0.000 0.000 0.251 27 K C -1.818 174.938 176.600 0.260 0.000 1.012 27 K CA -1.009 55.342 56.287 0.107 0.000 0.920 27 K CB 0.924 33.470 32.500 0.077 0.000 1.033 27 K HN 0.303 nan 8.250 nan 0.000 0.478 28 P HA 0.009 nan 4.420 nan 0.000 0.277 28 P C -0.657 176.825 177.300 0.303 0.000 1.271 28 P CA -0.349 62.930 63.100 0.298 0.000 0.795 28 P CB 0.387 32.237 31.700 0.249 0.000 1.101 29 F N 0.997 121.043 119.950 0.159 0.000 2.613 29 F HA 0.256 4.783 4.527 -0.000 0.000 0.341 29 F C 1.648 177.487 175.800 0.066 0.000 1.288 29 F CA -0.469 57.557 58.000 0.043 0.000 1.103 29 F CB -1.002 37.928 39.000 -0.117 0.000 1.423 29 F HN 0.449 nan 8.300 nan 0.000 0.651 30 A N 6.590 129.351 122.820 -0.098 0.000 1.923 30 A HA -0.227 4.093 4.320 -0.000 0.000 0.222 30 A C -0.433 177.028 177.584 -0.205 0.000 1.258 30 A CA 1.924 53.888 52.037 -0.123 0.000 0.670 30 A CB -2.231 16.696 19.000 -0.121 0.000 0.834 30 A HN 0.617 nan 8.150 nan 0.000 0.470 31 P HA 0.043 nan 4.420 nan 0.000 0.274 31 P C -0.024 177.176 177.300 -0.167 0.000 1.370 31 P CA 0.877 63.755 63.100 -0.369 0.000 0.760 31 P CB -0.359 30.993 31.700 -0.580 0.000 1.308 32 L N -0.839 120.368 121.223 -0.027 0.000 3.443 32 L HA 0.328 4.668 4.340 -0.000 0.000 0.339 32 L C 0.006 177.004 176.870 0.215 0.000 1.326 32 L CA -0.027 54.904 54.840 0.152 0.000 0.920 32 L CB 0.411 42.627 42.059 0.263 0.000 1.364 32 L HN -0.094 nan 8.230 nan 0.000 0.612 33 L N 0.516 121.821 121.223 0.137 0.000 2.327 33 L HA 0.625 4.965 4.340 -0.000 0.000 0.258 33 L C -0.613 176.333 176.870 0.127 0.000 1.024 33 L CA -0.595 54.335 54.840 0.150 0.000 0.825 33 L CB 2.352 44.475 42.059 0.106 0.000 1.386 33 L HN 0.146 nan 8.230 nan 0.000 0.417 34 E N 0.688 120.976 120.200 0.146 0.000 2.665 34 E HA 0.253 4.603 4.350 -0.000 0.000 0.396 34 E C -0.879 175.769 176.600 0.080 0.000 1.050 34 E CA -0.792 55.664 56.400 0.093 0.000 0.731 34 E CB 0.843 30.587 29.700 0.072 0.000 1.568 34 E HN 0.438 nan 8.360 nan 0.000 0.385 35 K N 0.908 121.350 120.400 0.070 0.000 2.035 35 K HA -0.261 4.059 4.320 -0.000 0.000 0.469 35 K C -0.128 176.520 176.600 0.079 0.000 1.683 35 K CA 1.504 57.826 56.287 0.059 0.000 0.931 35 K CB -0.616 31.904 32.500 0.033 0.000 1.373 35 K HN 0.713 nan 8.250 nan 0.000 0.781 36 N N -1.764 116.971 118.700 0.059 0.000 2.511 36 N HA -0.055 4.685 4.740 -0.000 0.000 0.312 36 N C -1.484 174.052 175.510 0.043 0.000 0.637 36 N CA 1.159 54.247 53.050 0.064 0.000 0.827 36 N CB 0.096 38.648 38.487 0.108 0.000 2.277 36 N HN 0.602 nan 8.380 nan 0.000 1.416 37 S N 1.759 117.488 115.700 0.049 0.000 3.066 37 S HA -0.101 4.369 4.470 -0.000 0.000 0.845 37 S C -0.451 174.175 174.600 0.043 0.000 0.957 37 S CA 0.117 58.341 58.200 0.041 0.000 1.344 37 S CB -0.433 62.782 63.200 0.026 0.000 0.987 37 S HN 0.336 nan 8.310 nan 0.000 0.359 38 K N 2.069 122.499 120.400 0.049 0.000 2.230 38 K HA 0.455 4.775 4.320 -0.000 0.000 0.253 38 K C 1.646 178.268 176.600 0.037 0.000 1.008 38 K CA 0.016 56.333 56.287 0.050 0.000 0.910 38 K CB 0.515 33.049 32.500 0.058 0.000 0.994 38 K HN 0.830 nan 8.250 nan 0.000 0.495 39 S N -1.389 114.332 115.700 0.035 0.000 2.830 39 S HA 0.180 4.650 4.470 -0.000 0.000 0.249 39 S C 1.152 175.767 174.600 0.024 0.000 1.084 39 S CA 0.583 58.798 58.200 0.025 0.000 0.852 39 S CB 0.120 63.332 63.200 0.019 0.000 0.802 39 S HN 0.860 nan 8.310 nan 0.000 0.481 40 G N 1.095 109.913 108.800 0.030 0.000 2.132 40 G HA2 0.200 4.160 3.960 -0.000 0.000 0.234 40 G HA3 0.200 4.160 3.960 -0.000 0.000 0.234 40 G C 1.266 176.177 174.900 0.019 0.000 0.989 40 G CA 0.459 45.576 45.100 0.028 0.000 0.676 40 G HN 1.896 nan 8.290 nan 0.000 0.522 41 G N -1.367 107.443 108.800 0.016 0.000 2.153 41 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.252 41 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.252 41 G C 0.471 175.372 174.900 0.001 0.000 0.994 41 G CA 1.291 46.395 45.100 0.005 0.000 0.698 41 G HN 1.006 nan 8.290 nan 0.000 0.521 42 R N -0.069 120.434 120.500 0.005 0.000 2.560 42 R HA 0.588 4.928 4.340 -0.000 0.000 0.270 42 R C 0.983 177.283 176.300 -0.000 0.000 1.074 42 R CA 0.003 56.105 56.100 0.004 0.000 1.140 42 R CB 0.379 30.683 30.300 0.007 0.000 1.073 42 R HN 0.475 nan 8.270 nan 0.000 0.527 43 N N -0.596 118.103 118.700 -0.002 0.000 2.547 43 N HA 0.095 4.835 4.740 -0.000 0.000 0.301 43 N C 0.097 175.605 175.510 -0.004 0.000 1.328 43 N CA -0.766 52.281 53.050 -0.006 0.000 0.932 43 N CB 0.476 38.959 38.487 -0.007 0.000 1.104 43 N HN 0.409 nan 8.380 nan 0.000 0.548 44 N N 0.468 119.164 118.700 -0.006 0.000 2.461 44 N HA -0.002 4.738 4.740 -0.000 0.000 0.188 44 N C -0.707 174.802 175.510 -0.002 0.000 1.134 44 N CA 0.514 53.561 53.050 -0.005 0.000 0.878 44 N CB -0.270 38.213 38.487 -0.007 0.000 0.972 44 N HN 0.418 nan 8.380 nan 0.000 0.456 45 N N -0.294 118.405 118.700 -0.001 0.000 2.416 45 N HA 0.164 4.904 4.740 -0.000 0.000 0.267 45 N C 0.764 176.276 175.510 0.004 0.000 1.294 45 N CA -0.068 52.983 53.050 0.001 0.000 0.891 45 N CB 0.505 38.993 38.487 0.001 0.000 1.238 45 N HN 0.047 nan 8.380 nan 0.000 0.508 46 G N 1.586 110.388 108.800 0.004 0.000 2.269 46 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.277 46 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.277 46 G C -0.057 174.847 174.900 0.007 0.000 1.008 46 G CA 0.198 45.302 45.100 0.006 0.000 0.774 46 G HN 0.265 nan 8.290 nan 0.000 0.511 47 R N 0.032 120.536 120.500 0.007 0.000 2.196 47 R HA 0.314 4.654 4.340 -0.000 0.000 0.340 47 R C 1.017 177.324 176.300 0.011 0.000 1.043 47 R CA -0.935 55.171 56.100 0.011 0.000 0.883 47 R CB 0.342 30.650 30.300 0.012 0.000 1.078 47 R HN 0.380 nan 8.270 nan 0.000 0.462 48 I N 3.374 123.952 120.570 0.013 0.000 3.022 48 I HA -0.197 3.973 4.170 -0.000 0.000 0.290 48 I C 1.235 177.360 176.117 0.013 0.000 1.212 48 I CA 0.737 62.042 61.300 0.008 0.000 1.377 48 I CB 0.083 38.086 38.000 0.005 0.000 1.417 48 I HN 0.538 nan 8.210 nan 0.000 0.540 49 T N 2.915 117.469 114.554 0.000 0.000 2.901 49 T HA -0.020 4.330 4.350 -0.000 0.000 0.252 49 T C 0.883 175.573 174.700 -0.017 0.000 1.035 49 T CA 0.834 62.928 62.100 -0.009 0.000 1.142 49 T CB 0.137 68.992 68.868 -0.022 0.000 0.869 49 T HN 0.529 nan 8.240 nan 0.000 0.442 50 T N 3.201 117.740 114.554 -0.026 0.000 2.842 50 T HA 0.422 4.772 4.350 -0.000 0.000 0.308 50 T C 0.085 174.729 174.700 -0.094 0.000 1.041 50 T CA -0.580 61.495 62.100 -0.043 0.000 0.964 50 T CB 1.068 69.923 68.868 -0.022 0.000 0.972 50 T HN 0.159 nan 8.240 nan 0.000 0.460 51 R N 1.668 122.047 120.500 -0.202 0.000 2.924 51 R HA 0.111 4.451 4.340 -0.000 0.000 0.272 51 R C -0.042 175.952 176.300 -0.509 0.000 1.012 51 R CA -0.113 55.712 56.100 -0.460 0.000 1.171 51 R CB -0.125 29.671 30.300 -0.840 0.000 1.086 51 R HN 0.836 nan 8.270 nan 0.000 0.489 52 H N -1.143 117.956 119.070 0.047 0.000 2.581 52 H HA -0.169 4.387 4.556 -0.000 0.000 0.308 52 H C -0.690 174.660 175.328 0.037 0.000 0.924 52 H CA 0.441 56.511 56.048 0.037 0.000 1.005 52 H CB -1.327 28.456 29.762 0.036 0.000 1.612 52 H HN 0.482 nan 8.280 nan 0.000 0.332 53 I N 0.992 121.620 120.570 0.096 0.000 2.767 53 I HA 0.524 4.694 4.170 -0.000 0.000 0.281 53 I C -0.147 176.005 176.117 0.059 0.000 1.532 53 I CA 0.603 61.947 61.300 0.074 0.000 1.103 53 I CB 1.093 39.124 38.000 0.052 0.000 1.466 53 I HN 0.827 nan 8.210 nan 0.000 0.421 54 G N 3.695 112.535 108.800 0.066 0.000 2.324 54 G HA2 0.574 4.534 3.960 -0.000 0.000 0.293 54 G HA3 0.574 4.534 3.960 -0.000 0.000 0.293 54 G C -0.034 174.908 174.900 0.070 0.000 1.297 54 G CA 0.072 45.208 45.100 0.061 0.000 0.853 54 G HN 1.690 nan 8.290 nan 0.000 0.535 55 G N -0.727 108.114 108.800 0.067 0.000 2.556 55 G HA2 0.426 4.386 3.960 -0.000 0.000 0.283 55 G HA3 0.426 4.386 3.960 -0.000 0.000 0.283 55 G C 1.769 176.730 174.900 0.103 0.000 1.177 55 G CA 1.883 47.029 45.100 0.077 0.000 0.978 55 G HN 3.167 nan 8.290 nan 0.000 0.554 56 G N -1.721 107.159 108.800 0.134 0.000 2.782 56 G HA2 0.184 4.144 3.960 -0.000 0.000 0.228 56 G HA3 0.184 4.144 3.960 -0.000 0.000 0.228 56 G C 0.134 175.138 174.900 0.173 0.000 1.372 56 G CA 0.995 46.204 45.100 0.183 0.000 0.862 56 G HN 1.985 nan 8.290 nan 0.000 0.547 57 H N 0.259 119.396 119.070 0.110 0.000 2.294 57 H HA 0.420 4.976 4.556 -0.000 0.000 0.318 57 H C 1.771 177.135 175.328 0.060 0.000 1.644 57 H CA 0.561 56.648 56.048 0.066 0.000 1.466 57 H CB 1.063 30.848 29.762 0.039 0.000 1.735 57 H HN 0.509 nan 8.280 nan 0.000 0.676 58 K N 0.052 120.781 120.400 0.549 0.000 1.991 58 K HA -0.040 4.280 4.320 -0.000 0.000 0.207 58 K C -0.341 176.329 176.600 0.116 0.000 1.045 58 K CA 1.053 57.484 56.287 0.240 0.000 0.937 58 K CB -0.206 32.416 32.500 0.204 0.000 0.720 58 K HN 0.661 nan 8.250 nan 0.000 0.438 59 Q N -0.844 118.974 119.800 0.030 0.000 2.588 59 Q HA -0.179 4.161 4.340 -0.000 0.000 0.234 59 Q C -1.529 174.501 176.000 0.051 0.000 1.382 59 Q CA 0.407 56.225 55.803 0.025 0.000 0.700 59 Q CB -1.030 27.747 28.738 0.066 0.000 0.808 59 Q HN 0.452 nan 8.270 nan 0.000 0.310 60 A N 4.069 126.910 122.820 0.034 0.000 2.271 60 A HA 0.506 4.826 4.320 -0.000 0.000 0.317 60 A C -0.967 176.669 177.584 0.086 0.000 1.245 60 A CA -0.447 51.632 52.037 0.070 0.000 0.857 60 A CB 0.536 19.566 19.000 0.051 0.000 1.175 60 A HN 0.544 nan 8.150 nan 0.000 0.512 61 Y N 2.693 123.002 120.300 0.015 0.000 2.610 61 Y HA 0.191 4.741 4.550 0.000 0.000 0.332 61 Y C 1.122 177.034 175.900 0.021 0.000 1.201 61 Y CA 0.773 58.881 58.100 0.014 0.000 1.465 61 Y CB 0.473 38.949 38.460 0.026 0.000 1.283 61 Y HN 0.895 nan 8.280 nan 0.000 0.563 62 R N 2.869 123.122 120.500 -0.412 0.000 1.371 62 R HA 0.290 4.630 4.340 -0.000 0.000 0.100 62 R C 0.274 176.607 176.300 0.055 0.000 1.357 62 R CA 0.810 56.803 56.100 -0.178 0.000 1.953 62 R CB -0.110 29.930 30.300 -0.433 0.000 0.918 62 R HN 0.737 nan 8.270 nan 0.000 0.642 63 I N -3.259 117.305 120.570 -0.010 0.000 3.913 63 I HA 0.012 4.182 4.170 -0.000 0.000 0.272 63 I C 0.979 177.150 176.117 0.089 0.000 1.075 63 I CA 0.679 62.128 61.300 0.248 0.000 1.359 63 I CB -0.383 37.801 38.000 0.307 0.000 1.939 63 I HN 0.221 nan 8.210 nan 0.000 0.391 64 V N 1.373 121.287 119.914 -0.001 0.000 0.661 64 V HA -0.383 3.737 4.120 -0.000 0.000 0.092 64 V C 0.201 176.140 176.094 -0.259 0.000 1.201 64 V CA 2.486 64.637 62.300 -0.249 0.000 3.194 64 V CB -1.437 29.990 31.823 -0.660 0.000 0.411 64 V HN 0.954 nan 8.190 nan 0.000 0.399 65 D N -0.779 119.379 120.400 -0.403 0.000 4.013 65 D HA -0.093 4.547 4.640 -0.000 0.000 0.225 65 D C -0.603 175.521 176.300 -0.294 0.000 1.196 65 D CA 0.902 54.798 54.000 -0.173 0.000 0.889 65 D CB -1.566 39.218 40.800 -0.027 0.000 0.572 65 D HN 0.668 nan 8.370 nan 0.000 0.258 66 F N 2.373 122.343 119.950 0.033 0.000 2.645 66 F HA 0.346 4.873 4.527 0.000 0.000 0.300 66 F C 2.148 177.949 175.800 0.003 0.000 1.115 66 F CA -0.622 57.379 58.000 0.002 0.000 1.355 66 F CB 0.140 39.131 39.000 -0.015 0.000 1.026 66 F HN 0.167 nan 8.300 nan 0.000 0.536 67 K N 0.456 120.952 120.400 0.160 0.000 2.044 67 K HA 0.099 4.419 4.320 -0.000 0.000 0.204 67 K C 0.783 177.423 176.600 0.067 0.000 1.045 67 K CA 0.445 56.792 56.287 0.101 0.000 0.951 67 K CB -0.025 32.521 32.500 0.078 0.000 0.738 67 K HN 0.004 nan 8.250 nan 0.000 0.443 68 R N 1.424 121.957 120.500 0.055 0.000 3.332 68 R HA -0.138 4.202 4.340 -0.000 0.000 0.263 68 R C 0.239 176.562 176.300 0.039 0.000 1.053 68 R CA 0.220 56.354 56.100 0.057 0.000 0.705 68 R CB -2.557 27.781 30.300 0.063 0.000 1.166 68 R HN 0.319 nan 8.270 nan 0.000 0.427 69 N N 1.405 120.110 118.700 0.009 0.000 2.122 69 N HA -0.045 4.695 4.740 -0.000 0.000 0.187 69 N C 0.468 175.946 175.510 -0.052 0.000 1.065 69 N CA 0.283 53.324 53.050 -0.015 0.000 0.960 69 N CB -0.189 38.282 38.487 -0.027 0.000 1.115 69 N HN 0.227 nan 8.380 nan 0.000 0.482 70 K N 1.515 121.840 120.400 -0.125 0.000 4.489 70 K HA -0.194 4.126 4.320 -0.000 0.000 0.276 70 K C -1.405 175.119 176.600 -0.127 0.000 0.763 70 K CA 0.385 56.532 56.287 -0.234 0.000 0.735 70 K CB -1.065 31.085 32.500 -0.583 0.000 1.902 70 K HN 0.280 nan 8.250 nan 0.000 0.411 71 D N 0.284 120.650 120.400 -0.057 0.000 2.329 71 D HA 0.422 5.062 4.640 -0.000 0.000 0.246 71 D C 1.536 177.839 176.300 0.004 0.000 1.111 71 D CA 0.850 54.847 54.000 -0.005 0.000 0.941 71 D CB 0.795 41.595 40.800 -0.001 0.000 1.169 71 D HN 0.421 nan 8.370 nan 0.000 0.441 72 G N 0.554 109.372 108.800 0.029 0.000 2.382 72 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.259 72 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.259 72 G C 0.322 175.252 174.900 0.050 0.000 1.009 72 G CA 0.218 45.337 45.100 0.031 0.000 0.625 72 G HN 0.462 nan 8.290 nan 0.000 0.541 73 I N 3.414 124.022 120.570 0.064 0.000 2.337 73 I HA 0.309 4.479 4.170 -0.000 0.000 0.291 73 I C -1.567 174.715 176.117 0.276 0.000 1.046 73 I CA -2.807 58.566 61.300 0.122 0.000 1.324 73 I CB 0.294 38.321 38.000 0.044 0.000 1.409 73 I HN 0.042 nan 8.210 nan 0.000 0.494 74 P HA 0.525 nan 4.420 nan 0.000 0.278 74 P C -0.878 176.424 177.300 0.002 0.000 1.266 74 P CA -0.321 62.832 63.100 0.089 0.000 0.807 74 P CB 2.152 33.870 31.700 0.030 0.000 1.094 75 A N 0.172 122.870 122.820 -0.204 0.000 2.609 75 A HA 0.636 4.956 4.320 -0.000 0.000 0.291 75 A C -1.120 176.312 177.584 -0.255 0.000 1.096 75 A CA -0.586 51.229 52.037 -0.370 0.000 0.684 75 A CB 1.467 19.867 19.000 -1.001 0.000 1.282 75 A HN 0.353 nan 8.150 nan 0.000 0.412 76 V N -0.105 119.675 119.914 -0.223 0.000 2.409 76 V HA 0.620 4.740 4.120 -0.000 0.000 0.290 76 V C 0.223 176.220 176.094 -0.162 0.000 1.017 76 V CA -0.608 61.597 62.300 -0.157 0.000 0.841 76 V CB 0.532 32.289 31.823 -0.109 0.000 1.003 76 V HN 1.675 nan 8.190 nan 0.000 0.426 77 V N 1.649 121.478 119.914 -0.142 0.000 2.655 77 V HA -0.019 4.101 4.120 -0.000 0.000 0.273 77 V C 1.462 177.486 176.094 -0.116 0.000 0.957 77 V CA 0.632 62.858 62.300 -0.123 0.000 1.167 77 V CB -1.296 30.478 31.823 -0.081 0.000 0.923 77 V HN 1.012 nan 8.190 nan 0.000 0.462 78 E N 4.096 124.206 120.200 -0.150 0.000 2.160 78 E HA -0.139 4.211 4.350 -0.000 0.000 0.195 78 E C 1.097 177.622 176.600 -0.126 0.000 0.991 78 E CA 1.918 58.228 56.400 -0.151 0.000 0.810 78 E CB 0.191 29.763 29.700 -0.212 0.000 0.742 78 E HN 1.015 nan 8.360 nan 0.000 0.466 79 R N -1.728 118.706 120.500 -0.110 0.000 3.061 79 R HA 0.454 4.794 4.340 -0.000 0.000 0.265 79 R C -1.533 174.750 176.300 -0.029 0.000 1.003 79 R CA -0.774 55.280 56.100 -0.077 0.000 0.871 79 R CB 0.672 30.885 30.300 -0.145 0.000 1.458 79 R HN -0.088 nan 8.270 nan 0.000 0.431 80 L N 0.987 122.217 121.223 0.011 0.000 2.441 80 L HA 0.504 4.844 4.340 -0.000 0.000 0.270 80 L C -0.865 176.056 176.870 0.085 0.000 0.973 80 L CA -0.539 54.324 54.840 0.039 0.000 0.842 80 L CB 2.131 44.212 42.059 0.037 0.000 1.239 80 L HN 0.648 nan 8.230 nan 0.000 0.406 81 E N 1.454 121.703 120.200 0.081 0.000 2.232 81 E HA 0.292 4.642 4.350 -0.000 0.000 0.264 81 E C -1.573 175.071 176.600 0.074 0.000 0.973 81 E CA -0.763 55.705 56.400 0.113 0.000 0.849 81 E CB 2.675 32.440 29.700 0.110 0.000 1.198 81 E HN 0.357 nan 8.360 nan 0.000 0.407 82 Y N 1.401 121.686 120.300 -0.025 0.000 2.310 82 Y HA 0.228 4.778 4.550 -0.000 0.000 0.326 82 Y C -0.740 175.093 175.900 -0.111 0.000 1.151 82 Y CA -0.236 57.828 58.100 -0.059 0.000 1.195 82 Y CB 1.075 39.510 38.460 -0.041 0.000 1.210 82 Y HN 0.312 nan 8.280 nan 0.000 0.483 83 D N 6.915 126.884 120.400 -0.718 0.000 2.629 83 D HA 0.311 4.951 4.640 -0.000 0.000 0.250 83 D C -2.371 173.528 176.300 -0.667 0.000 1.126 83 D CA -2.188 51.480 54.000 -0.554 0.000 0.852 83 D CB 2.720 43.264 40.800 -0.425 0.000 1.335 83 D HN 0.344 nan 8.370 nan 0.000 0.518 84 P HA 0.046 nan 4.420 nan 0.000 0.217 84 P C 0.515 177.729 177.300 -0.145 0.000 1.154 84 P CA 0.630 63.619 63.100 -0.185 0.000 0.841 84 P CB 0.392 32.080 31.700 -0.019 0.000 0.790 85 N N -0.148 118.459 118.700 -0.155 0.000 2.585 85 N HA -0.107 4.633 4.740 -0.000 0.000 0.188 85 N C 0.675 176.133 175.510 -0.086 0.000 1.102 85 N CA 0.648 53.642 53.050 -0.094 0.000 0.920 85 N CB -0.358 38.030 38.487 -0.165 0.000 0.963 85 N HN 0.315 nan 8.380 nan 0.000 0.447 86 R N -2.166 118.242 120.500 -0.153 0.000 2.716 86 R HA 0.333 4.673 4.340 -0.000 0.000 0.271 86 R C 0.040 176.211 176.300 -0.215 0.000 1.028 86 R CA -0.505 55.517 56.100 -0.131 0.000 0.883 86 R CB 0.601 30.845 30.300 -0.093 0.000 1.250 86 R HN -0.005 nan 8.270 nan 0.000 0.465 87 S N 0.182 115.759 115.700 -0.206 0.000 2.436 87 S HA 0.093 4.563 4.470 -0.000 0.000 0.228 87 S C 1.288 175.687 174.600 -0.335 0.000 1.014 87 S CA 0.272 58.239 58.200 -0.389 0.000 0.950 87 S CB -0.157 62.802 63.200 -0.401 0.000 0.784 87 S HN 0.770 nan 8.310 nan 0.000 0.504 88 A N 2.018 124.727 122.820 -0.184 0.000 2.245 88 A HA 0.342 4.662 4.320 -0.000 0.000 0.279 88 A C 0.336 177.820 177.584 -0.167 0.000 1.290 88 A CA -0.143 51.825 52.037 -0.115 0.000 0.819 88 A CB -0.251 18.726 19.000 -0.038 0.000 1.173 88 A HN 0.600 nan 8.150 nan 0.000 0.508 89 N N -0.236 118.398 118.700 -0.109 0.000 2.716 89 N HA 0.257 4.997 4.740 -0.000 0.000 0.253 89 N C -0.775 174.671 175.510 -0.107 0.000 1.170 89 N CA -0.595 52.383 53.050 -0.120 0.000 0.807 89 N CB 0.447 38.903 38.487 -0.050 0.000 1.183 89 N HN 0.499 nan 8.380 nan 0.000 0.524 90 I N 2.114 122.573 120.570 -0.185 0.000 3.141 90 I HA -0.043 4.127 4.170 -0.000 0.000 0.295 90 I C 0.569 176.628 176.117 -0.097 0.000 1.252 90 I CA 0.973 62.145 61.300 -0.213 0.000 1.406 90 I CB 0.435 38.161 38.000 -0.456 0.000 1.333 90 I HN 0.493 nan 8.210 nan 0.000 0.594 91 A N 6.257 129.079 122.820 0.003 0.000 2.547 91 A HA 0.546 4.866 4.320 -0.000 0.000 0.297 91 A C -0.728 176.980 177.584 0.205 0.000 1.056 91 A CA -0.568 51.522 52.037 0.088 0.000 0.688 91 A CB 1.207 20.221 19.000 0.024 0.000 1.282 91 A HN 0.495 nan 8.150 nan 0.000 0.400 92 L N 1.516 122.817 121.223 0.129 0.000 2.506 92 L HA 0.607 4.947 4.340 -0.000 0.000 0.199 92 L C 1.288 178.070 176.870 -0.146 0.000 1.178 92 L CA 1.410 56.196 54.840 -0.090 0.000 0.868 92 L CB 1.211 43.128 42.059 -0.236 0.000 1.451 92 L HN 1.101 nan 8.230 nan 0.000 0.526 93 V N -1.110 118.655 119.914 -0.248 0.000 3.601 93 V HA 0.210 4.330 4.120 -0.000 0.000 0.188 93 V C -0.908 175.002 176.094 -0.307 0.000 1.532 93 V CA 0.337 62.476 62.300 -0.268 0.000 1.069 93 V CB -0.037 31.600 31.823 -0.310 0.000 1.084 93 V HN 0.878 nan 8.190 nan 0.000 0.537 94 L N 1.541 122.594 121.223 -0.282 0.000 3.010 94 L HA -0.171 4.169 4.340 -0.000 0.000 0.571 94 L C -1.269 175.492 176.870 -0.181 0.000 1.001 94 L CA 0.856 55.580 54.840 -0.194 0.000 1.301 94 L CB -1.198 40.743 42.059 -0.197 0.000 1.494 94 L HN 0.453 nan 8.230 nan 0.000 0.722 95 Y N 5.177 125.423 120.300 -0.089 0.000 2.298 95 Y HA 0.377 4.927 4.550 0.000 0.000 0.329 95 Y C 1.660 177.530 175.900 -0.050 0.000 1.293 95 Y CA -0.308 57.756 58.100 -0.059 0.000 1.388 95 Y CB 0.541 38.974 38.460 -0.046 0.000 1.309 95 Y HN 0.503 nan 8.280 nan 0.000 0.544 96 K N 0.214 120.690 120.400 0.126 0.000 2.360 96 K HA -0.163 4.157 4.320 -0.000 0.000 0.201 96 K C 1.018 177.654 176.600 0.061 0.000 1.046 96 K CA 1.065 57.388 56.287 0.060 0.000 0.945 96 K CB -0.208 32.319 32.500 0.046 0.000 0.750 96 K HN 0.679 nan 8.250 nan 0.000 0.464 97 D N 0.303 120.758 120.400 0.092 0.000 2.378 97 D HA -0.075 4.565 4.640 -0.000 0.000 0.222 97 D C 1.079 177.401 176.300 0.036 0.000 0.980 97 D CA 1.043 55.069 54.000 0.044 0.000 0.907 97 D CB 0.077 40.883 40.800 0.010 0.000 0.899 97 D HN 0.394 nan 8.370 nan 0.000 0.527 98 G N 0.684 109.514 108.800 0.049 0.000 2.176 98 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.253 98 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.253 98 G C 0.269 175.191 174.900 0.037 0.000 0.979 98 G CA 0.338 45.456 45.100 0.030 0.000 0.641 98 G HN 0.497 nan 8.290 nan 0.000 0.530 99 E N 0.555 120.791 120.200 0.059 0.000 2.277 99 E HA 0.574 4.923 4.350 -0.000 0.000 0.274 99 E C 0.218 176.865 176.600 0.077 0.000 1.022 99 E CA -0.904 55.532 56.400 0.060 0.000 0.853 99 E CB 0.510 30.224 29.700 0.024 0.000 1.086 99 E HN 0.201 nan 8.360 nan 0.000 0.397 100 R N 3.086 123.597 120.500 0.018 0.000 2.589 100 R HA 0.564 4.904 4.340 -0.000 0.000 0.293 100 R C -0.198 176.062 176.300 -0.067 0.000 0.963 100 R CA -0.605 55.414 56.100 -0.134 0.000 0.905 100 R CB 1.662 31.658 30.300 -0.507 0.000 1.144 100 R HN 0.606 nan 8.270 nan 0.000 0.459 101 R N 0.917 121.345 120.500 -0.119 0.000 2.734 101 R HA 0.384 4.724 4.340 -0.000 0.000 0.271 101 R C -1.154 175.050 176.300 -0.159 0.000 1.021 101 R CA -0.848 55.213 56.100 -0.065 0.000 0.893 101 R CB 1.634 32.016 30.300 0.137 0.000 1.244 101 R HN 0.364 nan 8.270 nan 0.000 0.464 102 Y N 0.610 120.892 120.300 -0.029 0.000 2.488 102 Y HA 0.647 5.197 4.550 -0.000 0.000 0.325 102 Y C 0.304 176.128 175.900 -0.127 0.000 1.204 102 Y CA -0.598 57.450 58.100 -0.087 0.000 1.229 102 Y CB 1.231 39.632 38.460 -0.098 0.000 1.274 102 Y HN 0.302 nan 8.280 nan 0.000 0.493 103 I N 1.058 121.676 120.570 0.080 0.000 2.842 103 I HA 0.031 4.201 4.170 -0.000 0.000 0.297 103 I C -0.241 175.831 176.117 -0.075 0.000 1.380 103 I CA -0.749 60.520 61.300 -0.050 0.000 1.018 103 I CB 2.235 40.225 38.000 -0.017 0.000 1.311 103 I HN 0.370 nan 8.210 nan 0.000 0.439 104 L N 4.318 125.478 121.223 -0.105 0.000 2.129 104 L HA -0.040 4.300 4.340 -0.000 0.000 0.212 104 L C 1.065 177.945 176.870 0.017 0.000 1.087 104 L CA 1.960 56.772 54.840 -0.047 0.000 0.757 104 L CB -0.829 41.234 42.059 0.007 0.000 0.896 104 L HN 0.887 nan 8.230 nan 0.000 0.434 105 A N -1.479 121.374 122.820 0.056 0.000 1.740 105 A HA -0.069 4.251 4.320 -0.000 0.000 0.325 105 A C -2.136 175.503 177.584 0.092 0.000 1.042 105 A CA -0.026 52.047 52.037 0.059 0.000 0.567 105 A CB -1.865 17.146 19.000 0.018 0.000 1.864 105 A HN 0.219 nan 8.150 nan 0.000 0.275 106 P HA 0.303 nan 4.420 nan 0.000 0.302 106 P C 1.116 178.397 177.300 -0.032 0.000 1.307 106 P CA -0.329 62.764 63.100 -0.012 0.000 0.754 106 P CB 0.684 32.313 31.700 -0.118 0.000 1.298 107 K N 0.537 120.894 120.400 -0.071 0.000 1.974 107 K HA -0.151 4.169 4.320 -0.000 0.000 0.232 107 K C 1.355 177.942 176.600 -0.022 0.000 1.027 107 K CA 2.317 58.581 56.287 -0.037 0.000 1.049 107 K CB -1.604 30.866 32.500 -0.051 0.000 0.732 107 K HN 0.687 nan 8.250 nan 0.000 0.452 108 G N 1.105 109.889 108.800 -0.027 0.000 2.690 108 G HA2 0.269 4.229 3.960 -0.000 0.000 0.294 108 G HA3 0.269 4.229 3.960 -0.000 0.000 0.294 108 G C 0.200 175.092 174.900 -0.014 0.000 0.793 108 G CA -0.027 45.062 45.100 -0.018 0.000 1.818 108 G HN 0.474 nan 8.290 nan 0.000 0.515 109 L N 0.487 121.705 121.223 -0.008 0.000 3.154 109 L HA 0.521 4.861 4.340 -0.000 0.000 0.266 109 L C 0.628 177.492 176.870 -0.009 0.000 1.300 109 L CA -0.846 53.990 54.840 -0.007 0.000 1.028 109 L CB 0.145 42.205 42.059 0.002 0.000 1.412 109 L HN 0.181 nan 8.230 nan 0.000 0.564 110 K N 2.512 122.905 120.400 -0.011 0.000 2.466 110 K HA 0.194 4.514 4.320 -0.000 0.000 0.278 110 K C 0.547 177.136 176.600 -0.019 0.000 1.048 110 K CA 0.396 56.676 56.287 -0.011 0.000 1.088 110 K CB 0.654 33.147 32.500 -0.011 0.000 0.884 110 K HN 0.540 nan 8.250 nan 0.000 0.478 111 A N 3.854 126.664 122.820 -0.017 0.000 2.561 111 A HA 0.286 4.606 4.320 -0.000 0.000 0.251 111 A C 1.199 178.763 177.584 -0.033 0.000 1.062 111 A CA 0.868 52.889 52.037 -0.028 0.000 0.761 111 A CB -0.487 18.501 19.000 -0.021 0.000 0.986 111 A HN 1.113 nan 8.150 nan 0.000 0.510 112 G N 2.467 111.239 108.800 -0.046 0.000 2.336 112 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.194 112 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.194 112 G C -0.129 174.741 174.900 -0.049 0.000 0.999 112 G CA 0.094 45.166 45.100 -0.047 0.000 0.669 112 G HN 0.750 nan 8.290 nan 0.000 0.482 113 D N 1.360 121.732 120.400 -0.047 0.000 2.368 113 D HA 0.458 5.098 4.640 -0.000 0.000 0.240 113 D C 0.733 176.996 176.300 -0.062 0.000 1.169 113 D CA 0.454 54.426 54.000 -0.045 0.000 0.906 113 D CB 0.485 41.263 40.800 -0.037 0.000 1.187 113 D HN 0.401 nan 8.370 nan 0.000 0.435 114 Q N 0.129 119.896 119.800 -0.054 0.000 2.266 114 Q HA 0.688 5.028 4.340 -0.000 0.000 0.261 114 Q C -0.286 175.677 176.000 -0.061 0.000 0.985 114 Q CA -0.749 55.014 55.803 -0.066 0.000 0.873 114 Q CB 2.259 30.968 28.738 -0.048 0.000 1.306 114 Q HN 0.491 nan 8.270 nan 0.000 0.447 115 I N -2.019 118.501 120.570 -0.084 0.000 2.827 115 I HA 0.580 4.750 4.170 -0.000 0.000 0.298 115 I C -1.298 174.795 176.117 -0.040 0.000 1.235 115 I CA -0.865 60.400 61.300 -0.058 0.000 1.021 115 I CB 2.484 40.443 38.000 -0.069 0.000 1.259 115 I HN 0.529 nan 8.210 nan 0.000 0.427 116 Q N 2.372 122.182 119.800 0.017 0.000 2.565 116 Q HA 0.714 5.054 4.340 -0.000 0.000 0.294 116 Q C -1.831 174.216 176.000 0.079 0.000 1.005 116 Q CA -0.653 55.194 55.803 0.074 0.000 0.771 116 Q CB 2.814 31.589 28.738 0.062 0.000 1.486 116 Q HN 0.991 nan 8.270 nan 0.000 0.422 117 S N -0.607 115.151 115.700 0.096 0.000 2.546 117 S HA 0.990 5.460 4.470 -0.000 0.000 0.274 117 S C -0.435 174.197 174.600 0.052 0.000 1.121 117 S CA -0.094 58.150 58.200 0.072 0.000 0.887 117 S CB 2.011 65.261 63.200 0.082 0.000 1.094 117 S HN 1.065 nan 8.310 nan 0.000 0.474 118 G N 0.274 109.098 108.800 0.039 0.000 2.339 118 G HA2 0.343 4.303 3.960 -0.000 0.000 0.302 118 G HA3 0.343 4.303 3.960 -0.000 0.000 0.302 118 G C 0.020 174.935 174.900 0.024 0.000 1.425 118 G CA -0.190 44.927 45.100 0.028 0.000 0.899 118 G HN 1.107 nan 8.290 nan 0.000 0.619 119 V N 0.669 120.594 119.914 0.018 0.000 2.370 119 V HA -0.181 3.939 4.120 -0.000 0.000 0.252 119 V C 2.601 178.705 176.094 0.017 0.000 1.068 119 V CA 3.116 65.425 62.300 0.016 0.000 1.061 119 V CB -0.683 31.148 31.823 0.012 0.000 0.656 119 V HN 0.899 nan 8.190 nan 0.000 0.455 120 D N 0.270 120.680 120.400 0.017 0.000 2.255 120 D HA 0.188 4.828 4.640 -0.000 0.000 0.224 120 D C 1.390 177.702 176.300 0.019 0.000 0.997 120 D CA 0.965 54.974 54.000 0.016 0.000 0.906 120 D CB -0.765 40.043 40.800 0.014 0.000 1.047 120 D HN 0.545 nan 8.370 nan 0.000 0.458 121 A N 0.921 123.754 122.820 0.022 0.000 5.896 121 A HA 0.168 4.488 4.320 -0.000 0.000 0.309 121 A C 0.435 178.031 177.584 0.020 0.000 1.873 121 A CA 1.829 53.881 52.037 0.026 0.000 0.760 121 A CB -1.525 17.494 19.000 0.031 0.000 1.279 121 A HN 1.565 nan 8.150 nan 0.000 0.399 122 A N -1.932 120.900 122.820 0.021 0.000 2.547 122 A HA 0.593 4.913 4.320 -0.000 0.000 0.279 122 A C -0.241 177.353 177.584 0.016 0.000 1.088 122 A CA 0.311 52.357 52.037 0.015 0.000 0.796 122 A CB 0.454 19.460 19.000 0.011 0.000 1.308 122 A HN 2.363 nan 8.150 nan 0.000 0.415 123 I N 2.567 123.146 120.570 0.016 0.000 3.197 123 I HA 0.152 4.322 4.170 -0.000 0.000 0.293 123 I C 0.128 176.251 176.117 0.011 0.000 1.227 123 I CA 1.437 62.747 61.300 0.016 0.000 1.369 123 I CB -0.324 37.683 38.000 0.013 0.000 1.441 123 I HN 0.621 nan 8.210 nan 0.000 0.539 124 K N 8.460 128.869 120.400 0.015 0.000 2.598 124 K HA 0.484 4.804 4.320 -0.000 0.000 0.271 124 K C -3.055 173.554 176.600 0.014 0.000 0.947 124 K CA -1.468 54.823 56.287 0.008 0.000 0.854 124 K CB 2.047 34.549 32.500 0.004 0.000 1.401 124 K HN 0.158 nan 8.250 nan 0.000 0.415 125 P HA 0.036 nan 4.420 nan 0.000 0.263 125 P C 0.498 177.812 177.300 0.023 0.000 1.195 125 P CA 1.575 64.677 63.100 0.003 0.000 0.762 125 P CB 0.788 32.471 31.700 -0.028 0.000 0.799 126 G N 3.410 112.250 108.800 0.066 0.000 2.313 126 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.215 126 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.215 126 G C 0.204 175.141 174.900 0.060 0.000 1.023 126 G CA -0.440 44.700 45.100 0.067 0.000 0.626 126 G HN 0.537 nan 8.290 nan 0.000 0.503 127 N N 2.542 121.272 118.700 0.051 0.000 2.405 127 N HA 0.487 5.227 4.740 -0.000 0.000 0.260 127 N C 0.336 175.884 175.510 0.064 0.000 1.152 127 N CA 0.536 53.614 53.050 0.048 0.000 0.948 127 N CB 0.965 39.473 38.487 0.035 0.000 1.111 127 N HN 0.348 nan 8.380 nan 0.000 0.485 128 T N 2.386 116.980 114.554 0.067 0.000 2.900 128 T HA 0.438 4.788 4.350 -0.000 0.000 0.307 128 T C 0.294 175.028 174.700 0.056 0.000 1.065 128 T CA 0.013 62.152 62.100 0.065 0.000 1.105 128 T CB 0.404 69.310 68.868 0.064 0.000 0.979 128 T HN 0.266 nan 8.240 nan 0.000 0.544 129 L N 2.862 124.117 121.223 0.052 0.000 2.700 129 L HA 0.336 4.676 4.340 -0.000 0.000 0.255 129 L C -2.537 174.358 176.870 0.042 0.000 0.933 129 L CA -1.920 52.947 54.840 0.044 0.000 0.920 129 L CB 2.983 45.067 42.059 0.042 0.000 1.472 129 L HN 0.418 nan 8.230 nan 0.000 0.426 130 P HA 0.172 nan 4.420 nan 0.000 0.281 130 P C 0.635 177.956 177.300 0.036 0.000 1.286 130 P CA -0.322 62.799 63.100 0.034 0.000 0.772 130 P CB 1.080 32.797 31.700 0.027 0.000 0.862 131 M N 2.501 122.126 119.600 0.041 0.000 2.195 131 M HA -0.279 4.201 4.480 -0.000 0.000 0.254 131 M C 2.173 178.496 176.300 0.038 0.000 1.083 131 M CA 2.133 57.459 55.300 0.043 0.000 1.069 131 M CB -0.662 31.969 32.600 0.051 0.000 1.364 131 M HN 0.302 nan 8.290 nan 0.000 0.403 132 R N 0.804 121.325 120.500 0.035 0.000 2.211 132 R HA -0.149 4.191 4.340 -0.000 0.000 0.240 132 R C 1.406 177.720 176.300 0.023 0.000 1.144 132 R CA 1.737 57.853 56.100 0.027 0.000 0.992 132 R CB -0.253 30.059 30.300 0.020 0.000 0.869 132 R HN 0.502 nan 8.270 nan 0.000 0.462 133 N N -0.002 118.713 118.700 0.025 0.000 2.591 133 N HA 0.049 4.789 4.740 -0.000 0.000 0.200 133 N C 0.681 176.205 175.510 0.023 0.000 1.040 133 N CA 0.551 53.614 53.050 0.022 0.000 0.911 133 N CB -0.174 38.326 38.487 0.021 0.000 1.259 133 N HN 0.268 nan 8.380 nan 0.000 0.438 134 I N 1.935 122.522 120.570 0.028 0.000 3.003 134 I HA 0.098 4.268 4.170 -0.000 0.000 0.294 134 I C -2.258 173.874 176.117 0.026 0.000 1.237 134 I CA -0.943 60.374 61.300 0.028 0.000 1.417 134 I CB -0.006 38.015 38.000 0.035 0.000 1.340 134 I HN -0.073 nan 8.210 nan 0.000 0.594 135 P HA 0.086 nan 4.420 nan 0.000 0.273 135 P C -1.098 176.215 177.300 0.021 0.000 1.258 135 P CA -0.286 62.825 63.100 0.018 0.000 0.802 135 P CB 0.315 32.022 31.700 0.012 0.000 1.040 136 V N 0.022 119.948 119.914 0.019 0.000 2.384 136 V HA 0.582 4.702 4.120 -0.000 0.000 0.287 136 V C 1.040 177.143 176.094 0.016 0.000 1.020 136 V CA 0.614 62.927 62.300 0.022 0.000 0.850 136 V CB 0.202 32.039 31.823 0.023 0.000 0.987 136 V HN 0.958 nan 8.190 nan 0.000 0.436 137 G N 3.653 112.464 108.800 0.017 0.000 2.184 137 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.206 137 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.206 137 G C 0.346 175.244 174.900 -0.002 0.000 0.995 137 G CA 0.022 45.127 45.100 0.009 0.000 0.651 137 G HN 0.694 nan 8.290 nan 0.000 0.511 138 S N 0.711 116.413 115.700 0.003 0.000 2.576 138 S HA 0.391 4.861 4.470 -0.000 0.000 0.272 138 S C 1.867 176.460 174.600 -0.013 0.000 1.352 138 S CA 0.597 58.793 58.200 -0.006 0.000 1.021 138 S CB 1.289 64.494 63.200 0.008 0.000 0.887 138 S HN 1.006 nan 8.310 nan 0.000 0.542 139 T N -0.932 113.595 114.554 -0.044 0.000 3.051 139 T HA 0.039 4.389 4.350 -0.000 0.000 0.269 139 T C 1.109 175.822 174.700 0.021 0.000 1.127 139 T CA 0.527 62.581 62.100 -0.075 0.000 1.107 139 T CB -0.909 67.865 68.868 -0.158 0.000 0.898 139 T HN 0.517 nan 8.240 nan 0.000 0.517 140 V N 0.577 120.518 119.914 0.045 0.000 0.691 140 V HA -0.298 3.822 4.120 -0.000 0.000 0.092 140 V C 0.728 176.933 176.094 0.185 0.000 0.769 140 V CA 1.574 63.936 62.300 0.103 0.000 3.097 140 V CB -1.561 30.328 31.823 0.109 0.000 0.182 140 V HN 1.023 nan 8.190 nan 0.000 0.065 141 H N -0.905 118.213 119.070 0.081 0.000 3.378 141 H HA 0.166 4.722 4.556 -0.000 0.000 0.259 141 H C 0.041 175.421 175.328 0.086 0.000 1.569 141 H CA -0.157 55.946 56.048 0.093 0.000 1.282 141 H CB 0.169 29.976 29.762 0.075 0.000 1.869 141 H HN 0.914 nan 8.280 nan 0.000 0.872 142 N N 2.168 120.805 118.700 -0.106 0.000 2.380 142 N HA 0.062 4.802 4.740 -0.000 0.000 0.292 142 N C -0.703 174.802 175.510 -0.009 0.000 1.302 142 N CA 0.207 53.185 53.050 -0.120 0.000 1.007 142 N CB 0.018 38.352 38.487 -0.255 0.000 1.408 142 N HN 0.390 nan 8.380 nan 0.000 0.487 143 V N 1.982 121.913 119.914 0.029 0.000 3.319 143 V HA 0.139 4.259 4.120 -0.000 0.000 0.303 143 V C 0.775 176.871 176.094 0.005 0.000 1.094 143 V CA -0.348 61.970 62.300 0.029 0.000 1.106 143 V CB 0.893 32.736 31.823 0.034 0.000 1.099 143 V HN 0.688 nan 8.190 nan 0.000 0.476 144 E N 1.349 121.551 120.200 0.004 0.000 2.185 144 E HA 0.300 4.650 4.350 -0.000 0.000 0.261 144 E C 0.578 177.160 176.600 -0.029 0.000 0.879 144 E CA -0.658 55.736 56.400 -0.010 0.000 0.756 144 E CB 1.194 30.899 29.700 0.007 0.000 1.152 144 E HN 0.592 nan 8.360 nan 0.000 0.416 145 M N 2.217 121.784 119.600 -0.055 0.000 2.539 145 M HA -0.174 4.306 4.480 -0.000 0.000 0.265 145 M C 0.507 176.751 176.300 -0.094 0.000 1.064 145 M CA 1.988 57.234 55.300 -0.089 0.000 1.077 145 M CB -0.840 31.699 32.600 -0.102 0.000 1.246 145 M HN 0.373 nan 8.290 nan 0.000 0.470 146 K N 0.338 120.692 120.400 -0.076 0.000 2.098 146 K HA 0.249 4.569 4.320 -0.000 0.000 0.258 146 K C -2.171 174.417 176.600 -0.021 0.000 0.973 146 K CA -1.791 54.461 56.287 -0.058 0.000 0.898 146 K CB 0.609 33.074 32.500 -0.058 0.000 1.057 146 K HN 0.098 nan 8.250 nan 0.000 0.447 147 P HA -0.041 nan 4.420 nan 0.000 0.258 147 P C 0.222 177.526 177.300 0.007 0.000 1.563 147 P CA 0.716 63.822 63.100 0.010 0.000 1.241 147 P CB -0.237 31.474 31.700 0.018 0.000 1.811 148 G N 2.541 111.346 108.800 0.008 0.000 2.192 148 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.193 148 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.193 148 G C 0.926 175.831 174.900 0.009 0.000 0.999 148 G CA 0.156 45.263 45.100 0.011 0.000 0.659 148 G HN 0.493 nan 8.290 nan 0.000 0.503 149 K N 0.258 120.658 120.400 -0.000 0.000 1.973 149 K HA 0.256 4.576 4.320 -0.000 0.000 0.212 149 K C 1.973 178.576 176.600 0.006 0.000 1.047 149 K CA 2.405 58.687 56.287 -0.007 0.000 0.937 149 K CB -0.303 32.180 32.500 -0.029 0.000 0.721 149 K HN 1.060 nan 8.250 nan 0.000 0.440 150 G N -1.700 107.107 108.800 0.011 0.000 4.362 150 G HA2 0.141 4.101 3.960 -0.000 0.000 0.220 150 G HA3 0.141 4.101 3.960 -0.000 0.000 0.220 150 G C -0.005 174.923 174.900 0.046 0.000 0.795 150 G CA 0.002 45.130 45.100 0.047 0.000 0.920 150 G HN 0.691 nan 8.290 nan 0.000 0.715 151 G N -0.063 108.734 108.800 -0.004 0.000 3.277 151 G HA2 0.141 4.101 3.960 -0.000 0.000 0.684 151 G HA3 0.141 4.101 3.960 -0.000 0.000 0.684 151 G C -0.011 174.818 174.900 -0.118 0.000 0.923 151 G CA 0.402 45.491 45.100 -0.018 0.000 0.779 151 G HN 0.916 nan 8.290 nan 0.000 0.508 152 Q N 0.589 120.319 119.800 -0.116 0.000 2.040 152 Q HA 0.307 4.647 4.340 -0.000 0.000 0.212 152 Q C 0.818 176.756 176.000 -0.103 0.000 0.766 152 Q CA -0.254 55.450 55.803 -0.165 0.000 0.967 152 Q CB 1.055 29.700 28.738 -0.155 0.000 1.202 152 Q HN 0.607 nan 8.270 nan 0.000 0.446 153 L N 0.844 122.032 121.223 -0.059 0.000 2.325 153 L HA 0.673 5.013 4.340 -0.000 0.000 0.279 153 L C 0.437 177.307 176.870 0.000 0.000 1.054 153 L CA -0.772 54.051 54.840 -0.027 0.000 0.804 153 L CB 1.272 43.325 42.059 -0.009 0.000 1.200 153 L HN 0.230 nan 8.230 nan 0.000 0.436 154 A N 2.495 125.321 122.820 0.010 0.000 2.687 154 A HA -0.239 4.081 4.320 -0.000 0.000 0.299 154 A C 1.435 179.057 177.584 0.064 0.000 1.497 154 A CA 1.251 53.315 52.037 0.045 0.000 0.751 154 A CB -1.333 17.733 19.000 0.110 0.000 1.048 154 A HN 0.934 nan 8.150 nan 0.000 0.464 155 R N 0.096 120.609 120.500 0.021 0.000 2.173 155 R HA 0.131 4.471 4.340 -0.000 0.000 0.208 155 R C 1.561 177.897 176.300 0.060 0.000 1.035 155 R CA 0.966 57.089 56.100 0.038 0.000 1.004 155 R CB 0.064 30.349 30.300 -0.027 0.000 0.917 155 R HN 0.728 nan 8.270 nan 0.000 0.462 156 S N -0.191 115.530 115.700 0.035 0.000 2.596 156 S HA 0.363 4.833 4.470 -0.000 0.000 0.260 156 S C 0.048 174.681 174.600 0.055 0.000 1.336 156 S CA -0.406 57.813 58.200 0.033 0.000 0.993 156 S CB 0.699 63.915 63.200 0.026 0.000 0.923 156 S HN 0.322 nan 8.310 nan 0.000 0.567 157 A N 1.046 123.894 122.820 0.047 0.000 2.407 157 A HA 0.536 4.856 4.320 -0.000 0.000 0.248 157 A C 1.516 179.147 177.584 0.078 0.000 1.082 157 A CA 0.163 52.238 52.037 0.062 0.000 0.785 157 A CB -0.985 18.036 19.000 0.034 0.000 1.020 157 A HN 2.131 nan 8.150 nan 0.000 0.489 158 G N 0.823 109.671 108.800 0.079 0.000 2.196 158 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.268 158 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.268 158 G C 0.691 175.594 174.900 0.004 0.000 0.975 158 G CA 1.662 46.804 45.100 0.069 0.000 0.648 158 G HN 2.072 nan 8.290 nan 0.000 0.538 159 T N -1.327 113.220 114.554 -0.012 0.000 2.816 159 T HA 0.707 5.057 4.350 -0.000 0.000 0.282 159 T C -0.160 174.533 174.700 -0.012 0.000 0.993 159 T CA 0.512 62.530 62.100 -0.136 0.000 0.994 159 T CB 1.936 70.776 68.868 -0.046 0.000 1.025 159 T HN 1.807 nan 8.240 nan 0.000 0.529 160 Y N -2.729 117.614 120.300 0.072 0.000 2.851 160 Y HA 0.647 5.197 4.550 -0.000 0.000 0.359 160 Y C -2.052 173.883 175.900 0.059 0.000 1.231 160 Y CA -1.839 56.305 58.100 0.073 0.000 1.106 160 Y CB 0.174 38.651 38.460 0.029 0.000 1.409 160 Y HN 0.622 nan 8.280 nan 0.000 0.454 161 V N 1.498 121.647 119.914 0.392 0.000 2.932 161 V HA 0.480 4.600 4.120 -0.000 0.000 0.307 161 V C -1.225 174.978 176.094 0.181 0.000 1.147 161 V CA -0.971 61.482 62.300 0.255 0.000 0.951 161 V CB 2.132 34.042 31.823 0.145 0.000 1.031 161 V HN 0.781 nan 8.190 nan 0.000 0.426 162 Q N 3.654 123.538 119.800 0.139 0.000 2.293 162 Q HA 0.544 4.884 4.340 -0.000 0.000 0.261 162 Q C -0.746 175.291 176.000 0.062 0.000 0.960 162 Q CA -0.798 55.049 55.803 0.074 0.000 0.882 162 Q CB 2.371 31.141 28.738 0.054 0.000 1.275 162 Q HN 0.538 nan 8.270 nan 0.000 0.445 163 I N 3.953 124.552 120.570 0.048 0.000 2.366 163 I HA -0.066 4.104 4.170 -0.000 0.000 0.302 163 I C 1.317 177.457 176.117 0.039 0.000 1.194 163 I CA 0.337 61.665 61.300 0.046 0.000 1.667 163 I CB -0.641 37.385 38.000 0.043 0.000 1.501 163 I HN 0.618 nan 8.210 nan 0.000 0.776 164 V N 4.395 124.333 119.914 0.041 0.000 2.380 164 V HA -0.184 3.936 4.120 -0.000 0.000 0.251 164 V C 1.172 177.286 176.094 0.033 0.000 1.063 164 V CA 1.907 64.228 62.300 0.035 0.000 1.055 164 V CB -0.679 31.166 31.823 0.036 0.000 0.657 164 V HN 0.891 nan 8.190 nan 0.000 0.455 165 A N -0.652 122.192 122.820 0.040 0.000 2.522 165 A HA 0.723 5.043 4.320 -0.000 0.000 0.291 165 A C -0.796 176.819 177.584 0.052 0.000 1.039 165 A CA -0.626 51.435 52.037 0.040 0.000 0.643 165 A CB 1.037 20.059 19.000 0.037 0.000 1.310 165 A HN 0.429 nan 8.150 nan 0.000 0.436 166 R N 0.361 120.892 120.500 0.052 0.000 2.621 166 R HA 0.785 5.125 4.340 -0.000 0.000 0.284 166 R C -2.104 174.234 176.300 0.063 0.000 0.998 166 R CA -0.627 55.512 56.100 0.065 0.000 0.895 166 R CB 1.972 32.306 30.300 0.056 0.000 1.195 166 R HN 0.378 nan 8.270 nan 0.000 0.450 167 D N 2.413 122.863 120.400 0.083 0.000 2.375 167 D HA 0.386 5.026 4.640 -0.000 0.000 0.259 167 D C 0.556 176.896 176.300 0.068 0.000 1.235 167 D CA 0.743 54.786 54.000 0.071 0.000 0.924 167 D CB 1.573 42.419 40.800 0.077 0.000 1.143 167 D HN 0.913 nan 8.370 nan 0.000 0.529 168 G N 2.056 110.877 108.800 0.035 0.000 2.779 168 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.284 168 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.284 168 G C 1.011 175.900 174.900 -0.019 0.000 1.326 168 G CA 0.296 45.399 45.100 0.005 0.000 0.983 168 G HN 0.747 nan 8.290 nan 0.000 0.555 169 A N -0.674 122.098 122.820 -0.080 0.000 2.252 169 A HA 0.671 4.991 4.320 -0.000 0.000 0.213 169 A C 0.630 178.137 177.584 -0.128 0.000 1.188 169 A CA 0.480 52.424 52.037 -0.155 0.000 0.863 169 A CB 0.205 19.032 19.000 -0.289 0.000 0.893 169 A HN 0.660 nan 8.150 nan 0.000 0.495 170 Y N -0.936 119.393 120.300 0.049 0.000 2.387 170 Y HA 0.511 5.061 4.550 -0.000 0.000 0.336 170 Y C -0.332 175.599 175.900 0.052 0.000 1.067 170 Y CA -1.107 57.030 58.100 0.063 0.000 1.114 170 Y CB 2.110 40.626 38.460 0.092 0.000 1.208 170 Y HN -0.142 nan 8.280 nan 0.000 0.458 171 V N 2.686 122.747 119.914 0.245 0.000 2.357 171 V HA 0.135 4.255 4.120 -0.000 0.000 0.284 171 V C 0.000 176.156 176.094 0.102 0.000 1.018 171 V CA -0.700 61.682 62.300 0.137 0.000 0.841 171 V CB 1.683 33.567 31.823 0.102 0.000 0.991 171 V HN 0.815 nan 8.190 nan 0.000 0.437 172 T N 7.623 122.227 114.554 0.083 0.000 2.739 172 T HA 0.482 4.832 4.350 -0.000 0.000 0.298 172 T C -0.327 174.404 174.700 0.051 0.000 0.929 172 T CA -0.418 61.717 62.100 0.058 0.000 1.014 172 T CB -0.403 68.496 68.868 0.052 0.000 0.914 172 T HN 0.555 nan 8.240 nan 0.000 0.509 173 L N 2.511 123.763 121.223 0.047 0.000 2.332 173 L HA 0.744 5.084 4.340 -0.000 0.000 0.269 173 L C -0.087 176.811 176.870 0.048 0.000 1.016 173 L CA -1.527 53.343 54.840 0.050 0.000 0.809 173 L CB 1.611 43.703 42.059 0.054 0.000 1.280 173 L HN 0.561 nan 8.230 nan 0.000 0.447 174 R N 1.854 122.389 120.500 0.058 0.000 2.246 174 R HA 0.581 4.921 4.340 -0.000 0.000 0.332 174 R C -0.886 175.455 176.300 0.068 0.000 0.974 174 R CA -0.588 55.547 56.100 0.059 0.000 0.837 174 R CB 0.829 31.169 30.300 0.066 0.000 1.145 174 R HN 0.757 nan 8.270 nan 0.000 0.467 175 L N 3.346 124.595 121.223 0.044 0.000 2.473 175 L HA 0.164 4.504 4.340 -0.000 0.000 0.268 175 L C 1.852 178.731 176.870 0.015 0.000 1.215 175 L CA -0.484 54.374 54.840 0.029 0.000 0.823 175 L CB 0.433 42.498 42.059 0.010 0.000 1.099 175 L HN 0.610 nan 8.230 nan 0.000 0.483 176 R N 0.852 121.335 120.500 -0.028 0.000 2.193 176 R HA -0.113 4.227 4.340 -0.000 0.000 0.229 176 R C 1.944 178.209 176.300 -0.059 0.000 1.110 176 R CA 1.419 57.459 56.100 -0.099 0.000 0.988 176 R CB -0.340 29.846 30.300 -0.190 0.000 0.871 176 R HN 0.835 nan 8.270 nan 0.000 0.458 177 S N -1.176 114.506 115.700 -0.031 0.000 2.660 177 S HA 0.060 4.530 4.470 -0.000 0.000 0.223 177 S C 1.239 175.837 174.600 -0.004 0.000 0.963 177 S CA 0.641 58.831 58.200 -0.018 0.000 0.932 177 S CB 0.069 63.262 63.200 -0.013 0.000 0.775 177 S HN 0.457 nan 8.310 nan 0.000 0.531 178 G N 0.573 109.376 108.800 0.005 0.000 2.168 178 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.263 178 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.263 178 G C -0.153 174.758 174.900 0.019 0.000 0.977 178 G CA 0.465 45.576 45.100 0.018 0.000 0.659 178 G HN 0.750 nan 8.290 nan 0.000 0.533 179 E N -0.564 119.645 120.200 0.015 0.000 2.319 179 E HA 0.627 4.977 4.350 -0.000 0.000 0.268 179 E C 0.039 176.651 176.600 0.021 0.000 1.050 179 E CA -0.921 55.488 56.400 0.015 0.000 0.878 179 E CB 0.383 30.089 29.700 0.010 0.000 1.066 179 E HN 0.083 nan 8.360 nan 0.000 0.406 180 M N 3.756 123.367 119.600 0.020 0.000 2.061 180 M HA 0.290 4.770 4.480 -0.000 0.000 0.346 180 M C -0.709 175.604 176.300 0.023 0.000 1.112 180 M CA -0.163 55.151 55.300 0.023 0.000 1.021 180 M CB 0.774 33.386 32.600 0.021 0.000 1.530 180 M HN 0.273 nan 8.290 nan 0.000 0.437 181 R N 2.766 123.282 120.500 0.025 0.000 2.732 181 R HA 0.600 4.940 4.340 -0.000 0.000 0.278 181 R C -0.913 175.401 176.300 0.024 0.000 0.976 181 R CA -0.648 55.467 56.100 0.025 0.000 0.963 181 R CB 1.839 32.147 30.300 0.014 0.000 1.150 181 R HN 0.592 nan 8.270 nan 0.000 0.478 182 K N 1.032 121.446 120.400 0.023 0.000 2.244 182 K HA 0.434 4.754 4.320 -0.000 0.000 0.260 182 K C -0.938 175.630 176.600 -0.053 0.000 0.951 182 K CA -0.596 55.691 56.287 -0.001 0.000 0.826 182 K CB 2.388 34.864 32.500 -0.039 0.000 1.108 182 K HN 0.185 nan 8.250 nan 0.000 0.433 183 V N 2.123 122.036 119.914 -0.002 0.000 3.019 183 V HA 0.144 4.264 4.120 -0.000 0.000 0.317 183 V C 0.694 176.914 176.094 0.211 0.000 1.094 183 V CA -0.384 61.921 62.300 0.008 0.000 1.000 183 V CB 1.906 33.745 31.823 0.027 0.000 1.060 183 V HN 0.830 nan 8.190 nan 0.000 0.443 184 E N 2.122 122.454 120.200 0.219 0.000 2.515 184 E HA -0.037 4.313 4.350 -0.000 0.000 0.201 184 E C 1.491 178.215 176.600 0.207 0.000 1.071 184 E CA 0.885 57.508 56.400 0.372 0.000 0.880 184 E CB 0.089 29.906 29.700 0.195 0.000 0.828 184 E HN 0.931 nan 8.360 nan 0.000 0.540 185 A N 1.381 124.298 122.820 0.162 0.000 2.066 185 A HA -0.298 4.022 4.320 -0.000 0.000 0.231 185 A C 1.181 178.800 177.584 0.059 0.000 0.465 185 A CA 1.931 54.027 52.037 0.099 0.000 1.110 185 A CB -1.716 17.336 19.000 0.088 0.000 1.434 185 A HN 0.404 nan 8.150 nan 0.000 0.706 186 D N 0.377 120.805 120.400 0.047 0.000 2.355 186 D HA 0.164 4.804 4.640 -0.000 0.000 0.253 186 D C 0.046 176.364 176.300 0.031 0.000 1.187 186 D CA 1.066 55.084 54.000 0.029 0.000 0.900 186 D CB -0.728 40.082 40.800 0.016 0.000 0.915 186 D HN 0.669 nan 8.370 nan 0.000 0.516 187 C N 1.599 120.922 119.300 0.037 0.000 2.273 187 C HA 0.397 4.857 4.460 -0.000 0.000 0.328 187 C C 0.974 175.984 174.990 0.034 0.000 1.275 187 C CA -1.433 57.603 59.018 0.030 0.000 1.704 187 C CB 0.201 27.956 27.740 0.025 0.000 2.326 187 C HN 0.188 nan 8.230 nan 0.000 0.517 188 R N 2.019 122.539 120.500 0.033 0.000 2.905 188 R HA 0.421 4.761 4.340 -0.000 0.000 0.273 188 R C 0.719 177.044 176.300 0.042 0.000 1.033 188 R CA 0.351 56.474 56.100 0.038 0.000 1.182 188 R CB 0.154 30.477 30.300 0.039 0.000 1.097 188 R HN 0.905 nan 8.270 nan 0.000 0.504 189 A N -0.431 122.419 122.820 0.050 0.000 2.577 189 A HA 0.103 4.423 4.320 -0.000 0.000 0.195 189 A C 0.235 177.866 177.584 0.079 0.000 1.407 189 A CA 0.214 52.284 52.037 0.056 0.000 1.056 189 A CB -0.549 18.489 19.000 0.064 0.000 1.165 189 A HN 1.036 nan 8.150 nan 0.000 0.472 190 T N -1.468 113.134 114.554 0.079 0.000 0.541 190 T HA -0.141 4.209 4.350 -0.000 0.000 0.774 190 T C -0.170 174.620 174.700 0.151 0.000 0.992 190 T CA 1.270 63.437 62.100 0.112 0.000 4.077 190 T CB -1.126 67.817 68.868 0.126 0.000 2.303 190 T HN 1.219 nan 8.240 nan 0.000 0.398 191 L N 1.140 122.460 121.223 0.160 0.000 2.327 191 L HA 0.761 5.100 4.340 -0.000 0.000 0.258 191 L C 1.030 177.931 176.870 0.051 0.000 1.024 191 L CA -0.085 54.821 54.840 0.109 0.000 0.825 191 L CB 1.803 43.894 42.059 0.054 0.000 1.386 191 L HN 1.895 nan 8.230 nan 0.000 0.417 192 G N 0.772 109.551 108.800 -0.035 0.000 2.705 192 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.686 192 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.686 192 G C -0.884 173.807 174.900 -0.348 0.000 1.285 192 G CA -0.838 44.173 45.100 -0.148 0.000 0.800 192 G HN 0.590 nan 8.290 nan 0.000 0.611 193 E N -0.755 119.296 120.200 -0.248 0.000 2.373 193 E HA 0.397 4.747 4.350 -0.000 0.000 0.263 193 E C 0.933 177.322 176.600 -0.351 0.000 1.073 193 E CA -0.298 55.991 56.400 -0.184 0.000 0.894 193 E CB 1.963 31.670 29.700 0.011 0.000 1.008 193 E HN 0.884 nan 8.360 nan 0.000 0.420 194 V N 2.545 122.341 119.914 -0.196 0.000 2.963 194 V HA 0.234 4.354 4.120 -0.000 0.000 0.306 194 V C 0.855 176.967 176.094 0.031 0.000 1.077 194 V CA 0.419 62.733 62.300 0.024 0.000 1.124 194 V CB 0.845 32.845 31.823 0.294 0.000 0.987 194 V HN 0.755 nan 8.190 nan 0.000 0.487 195 G N 4.030 112.858 108.800 0.046 0.000 2.518 195 G HA2 0.141 4.101 3.960 -0.000 0.000 0.284 195 G HA3 0.141 4.101 3.960 -0.000 0.000 0.284 195 G C 0.555 175.481 174.900 0.044 0.000 1.362 195 G CA 0.662 45.782 45.100 0.033 0.000 1.065 195 G HN 1.336 nan 8.290 nan 0.000 0.561 196 N N -2.020 116.705 118.700 0.042 0.000 3.267 196 N HA -0.337 4.403 4.740 -0.000 0.000 0.194 196 N C 1.839 177.396 175.510 0.078 0.000 0.368 196 N CA 4.389 57.475 53.050 0.061 0.000 2.017 196 N CB -1.382 37.138 38.487 0.055 0.000 1.401 196 N HN 2.086 nan 8.380 nan 0.000 0.383 197 A N -1.442 121.436 122.820 0.096 0.000 2.617 197 A HA -0.364 3.956 4.320 -0.000 0.000 0.236 197 A C 1.057 178.696 177.584 0.091 0.000 0.551 197 A CA 2.800 54.892 52.037 0.092 0.000 1.144 197 A CB -2.377 16.668 19.000 0.076 0.000 1.384 197 A HN 0.922 nan 8.150 nan 0.000 0.694 198 E N -0.375 119.879 120.200 0.090 0.000 2.463 198 E HA 0.093 4.443 4.350 -0.000 0.000 0.191 198 E C 1.179 177.840 176.600 0.102 0.000 1.083 198 E CA 0.653 57.099 56.400 0.075 0.000 0.872 198 E CB -0.358 29.381 29.700 0.064 0.000 0.966 198 E HN 0.934 nan 8.360 nan 0.000 0.491 199 H N 2.667 121.757 119.070 0.034 0.000 2.423 199 H HA -0.063 4.493 4.556 -0.000 0.000 0.297 199 H C 1.897 177.247 175.328 0.036 0.000 1.075 199 H CA 1.792 57.863 56.048 0.037 0.000 1.342 199 H CB -0.090 29.689 29.762 0.029 0.000 1.395 199 H HN 0.367 nan 8.280 nan 0.000 0.530 200 M N -0.699 118.774 119.600 -0.211 0.000 2.696 200 M HA 0.075 4.555 4.480 -0.000 0.000 0.220 200 M C 0.189 176.412 176.300 -0.128 0.000 1.133 200 M CA 0.727 55.875 55.300 -0.253 0.000 1.016 200 M CB 0.319 32.843 32.600 -0.126 0.000 1.740 200 M HN 0.145 nan 8.290 nan 0.000 0.502 201 L N 0.322 121.499 121.223 -0.077 0.000 2.590 201 L HA 0.339 4.679 4.340 -0.000 0.000 0.227 201 L C 0.817 177.682 176.870 -0.010 0.000 1.099 201 L CA 0.311 55.137 54.840 -0.024 0.000 0.872 201 L CB -0.363 41.702 42.059 0.009 0.000 1.088 201 L HN 0.424 nan 8.230 nan 0.000 0.479 202 R N -0.962 119.527 120.500 -0.017 0.000 2.697 202 R HA -0.044 4.296 4.340 -0.000 0.000 0.265 202 R C 1.015 177.327 176.300 0.020 0.000 1.009 202 R CA 0.208 56.324 56.100 0.027 0.000 1.099 202 R CB 1.055 31.387 30.300 0.053 0.000 0.965 202 R HN -0.140 nan 8.270 nan 0.000 0.428 203 V N 3.310 123.252 119.914 0.046 0.000 3.539 203 V HA 0.012 4.132 4.120 -0.000 0.000 0.262 203 V C 1.026 177.151 176.094 0.050 0.000 1.381 203 V CA 0.664 62.991 62.300 0.045 0.000 1.060 203 V CB -0.240 31.618 31.823 0.059 0.000 0.842 203 V HN 0.887 nan 8.190 nan 0.000 0.445 204 L N -0.384 120.882 121.223 0.071 0.000 3.363 204 L HA -0.319 4.021 4.340 -0.000 0.000 0.346 204 L C 1.634 178.535 176.870 0.053 0.000 3.762 204 L CA 2.412 57.294 54.840 0.070 0.000 1.796 204 L CB -2.032 40.042 42.059 0.025 0.000 3.000 204 L HN 0.656 nan 8.230 nan 0.000 0.779 205 G N -0.468 108.351 108.800 0.031 0.000 3.127 205 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.280 205 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.280 205 G C 0.153 175.023 174.900 -0.050 0.000 1.491 205 G CA 0.880 45.996 45.100 0.026 0.000 1.029 205 G HN 0.833 nan 8.290 nan 0.000 0.582 206 K N 1.760 122.125 120.400 -0.059 0.000 2.286 206 K HA 0.608 4.928 4.320 -0.000 0.000 0.256 206 K C 1.575 178.058 176.600 -0.195 0.000 0.999 206 K CA 0.580 56.795 56.287 -0.120 0.000 0.908 206 K CB 0.817 33.248 32.500 -0.115 0.000 0.981 206 K HN 1.191 nan 8.250 nan 0.000 0.500 207 A N 2.277 124.978 122.820 -0.199 0.000 1.898 207 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 207 A C 2.334 179.709 177.584 -0.349 0.000 1.181 207 A CA 1.673 53.581 52.037 -0.215 0.000 0.620 207 A CB -1.408 17.498 19.000 -0.157 0.000 0.819 207 A HN 0.975 nan 8.150 nan 0.000 0.442 208 G N -0.028 108.495 108.800 -0.461 0.000 2.503 208 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.221 208 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.221 208 G C 1.735 175.779 174.900 -1.427 0.000 1.131 208 G CA 1.859 46.487 45.100 -0.786 0.000 0.756 208 G HN 0.852 nan 8.290 nan 0.000 0.572 209 A N 1.475 123.524 122.820 -1.286 0.000 1.852 209 A HA 0.032 4.352 4.320 -0.000 0.000 0.217 209 A C 2.894 180.118 177.584 -0.600 0.000 1.215 209 A CA 3.190 54.630 52.037 -0.993 0.000 0.641 209 A CB -1.252 17.601 19.000 -0.244 0.000 0.838 209 A HN 1.156 nan 8.150 nan 0.000 0.450 210 A N -1.768 120.863 122.820 -0.315 0.000 2.024 210 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 210 A C 2.248 179.755 177.584 -0.129 0.000 1.164 210 A CA 1.781 53.734 52.037 -0.140 0.000 0.643 210 A CB -0.456 18.484 19.000 -0.101 0.000 0.806 210 A HN 0.412 nan 8.150 nan 0.000 0.451 211 R N -0.534 119.814 120.500 -0.253 0.000 2.055 211 R HA -0.129 4.211 4.340 -0.000 0.000 0.228 211 R C 1.697 178.009 176.300 0.020 0.000 1.143 211 R CA 1.583 57.606 56.100 -0.128 0.000 0.945 211 R CB -1.071 29.132 30.300 -0.161 0.000 0.841 211 R HN 0.889 nan 8.270 nan 0.000 0.429 212 W N 0.746 122.065 121.300 0.032 0.000 3.315 212 W HA 0.158 4.818 4.660 -0.000 0.000 0.263 212 W C 0.834 177.393 176.519 0.068 0.000 1.336 212 W CA -0.417 56.949 57.345 0.034 0.000 1.544 212 W CB -0.804 28.667 29.460 0.018 0.000 1.068 212 W HN -0.015 nan 8.180 nan 0.000 0.741 213 R N 0.552 121.253 120.500 0.335 0.000 2.476 213 R HA 0.289 4.629 4.340 -0.000 0.000 0.276 213 R C 1.172 177.577 176.300 0.177 0.000 0.941 213 R CA 0.461 56.728 56.100 0.280 0.000 1.088 213 R CB 0.052 30.488 30.300 0.228 0.000 1.216 213 R HN 0.198 nan 8.270 nan 0.000 0.533 214 G N 1.088 109.979 108.800 0.152 0.000 2.341 214 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.278 214 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.278 214 G C -0.688 174.267 174.900 0.092 0.000 1.111 214 G CA 0.095 45.264 45.100 0.115 0.000 0.982 214 G HN 0.138 nan 8.290 nan 0.000 0.502 215 V N 1.703 121.662 119.914 0.074 0.000 2.555 215 V HA 0.403 4.523 4.120 -0.000 0.000 0.283 215 V C 0.412 176.535 176.094 0.049 0.000 1.020 215 V CA -1.392 60.947 62.300 0.066 0.000 0.883 215 V CB 1.306 33.158 31.823 0.048 0.000 1.030 215 V HN 0.492 nan 8.190 nan 0.000 0.448 216 R N 4.459 125.006 120.500 0.079 0.000 2.679 216 R HA 0.384 4.724 4.340 -0.000 0.000 0.269 216 R C -2.240 174.093 176.300 0.054 0.000 1.076 216 R CA -1.590 54.551 56.100 0.069 0.000 1.160 216 R CB 0.360 30.717 30.300 0.096 0.000 1.054 216 R HN 0.397 nan 8.270 nan 0.000 0.507 217 P HA 0.062 nan 4.420 nan 0.000 0.270 217 P C -0.623 176.650 177.300 -0.046 0.000 1.223 217 P CA -0.053 63.030 63.100 -0.028 0.000 0.785 217 P CB 0.512 32.197 31.700 -0.025 0.000 0.923 218 T N 0.776 115.234 114.554 -0.160 0.000 2.807 218 T HA 0.341 4.691 4.350 -0.000 0.000 0.279 218 T C -0.120 174.511 174.700 -0.114 0.000 0.993 218 T CA -0.479 61.448 62.100 -0.288 0.000 0.970 218 T CB 0.997 69.506 68.868 -0.598 0.000 0.950 218 T HN 0.090 nan 8.240 nan 0.000 0.441 219 V N 4.293 124.192 119.914 -0.025 0.000 2.439 219 V HA 0.396 4.516 4.120 -0.000 0.000 0.282 219 V C 0.502 176.578 176.094 -0.030 0.000 1.039 219 V CA -1.015 61.276 62.300 -0.016 0.000 0.913 219 V CB 0.922 32.751 31.823 0.010 0.000 0.983 219 V HN 0.733 nan 8.190 nan 0.000 0.460 220 R N 2.957 123.427 120.500 -0.051 0.000 2.491 220 R HA 0.342 4.682 4.340 -0.000 0.000 0.283 220 R C 1.574 177.778 176.300 -0.160 0.000 1.072 220 R CA 0.438 56.496 56.100 -0.070 0.000 1.048 220 R CB 0.465 30.743 30.300 -0.036 0.000 0.983 220 R HN 0.905 nan 8.270 nan 0.000 0.450 221 G N 0.725 109.323 108.800 -0.337 0.000 2.459 221 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.217 221 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.217 221 G C 1.157 175.839 174.900 -0.364 0.000 1.183 221 G CA 1.177 45.807 45.100 -0.784 0.000 0.776 221 G HN 0.596 nan 8.290 nan 0.000 0.552 222 T N 0.529 114.965 114.554 -0.197 0.000 3.541 222 T HA 0.391 4.741 4.350 -0.000 0.000 0.255 222 T C 1.616 176.250 174.700 -0.110 0.000 1.158 222 T CA 1.177 63.167 62.100 -0.183 0.000 1.000 222 T CB -0.426 68.347 68.868 -0.158 0.000 1.008 222 T HN 0.348 nan 8.240 nan 0.000 0.568 223 A N 0.455 123.211 122.820 -0.106 0.000 2.390 223 A HA 0.499 4.819 4.320 -0.000 0.000 0.225 223 A C 0.766 178.314 177.584 -0.061 0.000 1.232 223 A CA -0.386 51.611 52.037 -0.068 0.000 0.964 223 A CB 0.240 19.208 19.000 -0.054 0.000 1.064 223 A HN 0.657 nan 8.150 nan 0.000 0.525 224 M N -1.137 118.419 119.600 -0.073 0.000 2.762 224 M HA 0.556 5.036 4.480 -0.000 0.000 0.306 224 M C -0.729 175.546 176.300 -0.042 0.000 1.223 224 M CA -0.931 54.341 55.300 -0.047 0.000 0.896 224 M CB 0.287 32.867 32.600 -0.034 0.000 1.684 224 M HN -0.049 nan 8.290 nan 0.000 0.491 225 N N 1.114 119.797 118.700 -0.029 0.000 2.444 225 N HA 0.225 4.965 4.740 -0.000 0.000 0.255 225 N C -2.070 173.426 175.510 -0.023 0.000 1.255 225 N CA -0.954 52.079 53.050 -0.028 0.000 0.933 225 N CB 0.382 38.855 38.487 -0.024 0.000 1.143 225 N HN 0.406 nan 8.380 nan 0.000 0.453 226 P HA -0.252 nan 4.420 nan 0.000 0.214 226 P C 1.332 178.615 177.300 -0.028 0.000 1.172 226 P CA 1.500 64.586 63.100 -0.022 0.000 0.925 226 P CB -0.053 31.633 31.700 -0.023 0.000 0.793 227 V N -1.917 117.978 119.914 -0.032 0.000 2.909 227 V HA -0.237 3.883 4.120 -0.000 0.000 0.265 227 V C 1.301 177.361 176.094 -0.057 0.000 1.128 227 V CA 2.432 64.707 62.300 -0.042 0.000 1.149 227 V CB -1.270 30.533 31.823 -0.033 0.000 0.725 227 V HN 0.056 nan 8.190 nan 0.000 0.511 228 D N -1.461 118.912 120.400 -0.045 0.000 2.338 228 D HA 0.175 4.815 4.640 -0.000 0.000 0.208 228 D C 0.578 176.845 176.300 -0.055 0.000 0.997 228 D CA 0.766 54.735 54.000 -0.052 0.000 0.880 228 D CB 0.256 41.041 40.800 -0.025 0.000 0.980 228 D HN 0.690 nan 8.370 nan 0.000 0.509 229 H N -1.122 117.857 119.070 -0.152 0.000 3.085 229 H HA 0.162 4.718 4.556 -0.000 0.000 0.356 229 H C -2.268 172.964 175.328 -0.160 0.000 1.178 229 H CA -1.169 54.759 56.048 -0.200 0.000 1.214 229 H CB 2.427 32.072 29.762 -0.195 0.000 1.881 229 H HN -0.351 nan 8.280 nan 0.000 0.538 230 P HA -0.108 nan 4.420 nan 0.000 0.217 230 P C 0.368 177.805 177.300 0.227 0.000 1.148 230 P CA 1.489 64.627 63.100 0.063 0.000 0.828 230 P CB -0.012 31.665 31.700 -0.039 0.000 0.783 231 H N -1.458 117.736 119.070 0.206 0.000 2.669 231 H HA 0.184 4.740 4.556 -0.000 0.000 0.297 231 H C 1.675 176.840 175.328 -0.271 0.000 1.071 231 H CA -0.644 55.247 56.048 -0.263 0.000 1.182 231 H CB -0.257 29.215 29.762 -0.483 0.000 1.343 231 H HN 0.152 nan 8.280 nan 0.000 0.582 232 G N 0.646 109.440 108.800 -0.009 0.000 2.355 232 G HA2 0.196 4.156 3.960 -0.000 0.000 0.175 232 G HA3 0.196 4.156 3.960 -0.000 0.000 0.175 232 G C 0.554 175.401 174.900 -0.088 0.000 1.624 232 G CA 0.059 45.130 45.100 -0.048 0.000 1.021 232 G HN 0.612 nan 8.290 nan 0.000 0.465 233 G N -2.774 105.989 108.800 -0.060 0.000 2.916 233 G HA2 0.434 4.394 3.960 -0.000 0.000 0.533 233 G HA3 0.434 4.394 3.960 -0.000 0.000 0.533 233 G C 0.321 175.186 174.900 -0.058 0.000 1.516 233 G CA 0.319 45.384 45.100 -0.058 0.000 0.944 233 G HN 2.103 nan 8.290 nan 0.000 0.555 234 G N -2.005 106.770 108.800 -0.042 0.000 2.635 234 G HA2 0.700 4.660 3.960 -0.000 0.000 0.194 234 G HA3 0.700 4.660 3.960 -0.000 0.000 0.194 234 G C -0.002 174.885 174.900 -0.023 0.000 1.198 234 G CA 1.039 46.119 45.100 -0.034 0.000 0.972 234 G HN 1.869 nan 8.290 nan 0.000 0.520 235 E N -1.257 118.933 120.200 -0.018 0.000 2.497 235 E HA 0.108 4.458 4.350 -0.000 0.000 0.273 235 E C 0.342 176.936 176.600 -0.009 0.000 1.045 235 E CA 2.104 58.497 56.400 -0.012 0.000 0.797 235 E CB -1.552 28.142 29.700 -0.011 0.000 1.352 235 E HN 2.506 nan 8.360 nan 0.000 0.399 236 G N 0.305 109.099 108.800 -0.010 0.000 3.030 236 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.233 236 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.233 236 G C 0.490 175.389 174.900 -0.001 0.000 1.091 236 G CA 0.195 45.292 45.100 -0.006 0.000 1.113 236 G HN 0.332 nan 8.290 nan 0.000 0.556 237 R N -0.605 119.894 120.500 -0.003 0.000 3.442 237 R HA -0.325 4.015 4.340 -0.000 0.000 0.216 237 R C 1.122 177.431 176.300 0.014 0.000 0.747 237 R CA 1.990 58.095 56.100 0.008 0.000 1.290 237 R CB -1.861 28.451 30.300 0.020 0.000 0.787 237 R HN 1.685 nan 8.270 nan 0.000 0.625 238 N N -1.445 117.275 118.700 0.035 0.000 6.420 238 N HA -0.205 4.535 4.740 -0.000 0.000 0.404 238 N C 0.168 175.751 175.510 0.123 0.000 0.965 238 N CA 1.599 54.680 53.050 0.052 0.000 1.925 238 N CB -0.799 37.695 38.487 0.011 0.000 0.731 238 N HN 0.499 nan 8.380 nan 0.000 0.511 239 F N -1.734 118.175 119.950 -0.068 0.000 1.816 239 F HA 0.236 4.763 4.527 -0.000 0.000 0.242 239 F C 1.047 176.789 175.800 -0.098 0.000 1.274 239 F CA 1.679 59.619 58.000 -0.099 0.000 1.218 239 F CB -0.613 38.309 39.000 -0.129 0.000 2.085 239 F HN 0.997 nan 8.300 nan 0.000 0.106 240 G N 3.916 112.893 108.800 0.294 0.000 2.422 240 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.301 240 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.301 240 G C -0.085 174.885 174.900 0.118 0.000 0.981 240 G CA 1.293 46.462 45.100 0.115 0.000 0.994 240 G HN 0.555 nan 8.290 nan 0.000 0.514 241 K N -1.763 118.814 120.400 0.295 0.000 2.430 241 K HA 0.535 4.855 4.320 -0.000 0.000 0.268 241 K C -0.676 176.001 176.600 0.128 0.000 1.043 241 K CA -1.108 55.286 56.287 0.178 0.000 0.899 241 K CB 1.289 33.884 32.500 0.157 0.000 1.472 241 K HN 0.277 nan 8.250 nan 0.000 0.451 242 H N 0.584 119.796 119.070 0.238 0.000 2.467 242 H HA 0.237 4.793 4.556 -0.000 0.000 0.331 242 H C -2.358 173.145 175.328 0.292 0.000 1.120 242 H CA -1.581 54.577 56.048 0.184 0.000 1.270 242 H CB 0.864 30.703 29.762 0.129 0.000 1.466 242 H HN 0.121 nan 8.280 nan 0.000 0.504 243 P HA -0.042 nan 4.420 nan 0.000 0.261 243 P C -1.071 176.518 177.300 0.482 0.000 1.203 243 P CA 0.231 63.595 63.100 0.439 0.000 0.767 243 P CB 0.227 32.075 31.700 0.248 0.000 0.785 244 V N 0.810 121.134 119.914 0.683 0.000 3.007 244 V HA 0.741 4.861 4.120 -0.000 0.000 0.311 244 V C 0.077 176.243 176.094 0.119 0.000 1.120 244 V CA -0.932 61.558 62.300 0.316 0.000 0.980 244 V CB 1.711 33.690 31.823 0.259 0.000 1.033 244 V HN 0.504 nan 8.190 nan 0.000 0.429 245 T N 0.289 114.921 114.554 0.129 0.000 2.860 245 T HA 0.400 4.750 4.350 -0.000 0.000 0.299 245 T C -1.515 173.130 174.700 -0.091 0.000 1.045 245 T CA -0.927 61.257 62.100 0.140 0.000 1.071 245 T CB 0.859 69.910 68.868 0.306 0.000 0.985 245 T HN 0.648 nan 8.240 nan 0.000 0.537 246 P HA -0.075 nan 4.420 nan 0.000 0.222 246 P C 0.273 176.966 177.300 -1.010 0.000 1.139 246 P CA 1.181 63.577 63.100 -1.173 0.000 0.790 246 P CB -0.002 30.832 31.700 -1.445 0.000 0.757 247 W N -1.170 120.008 121.300 -0.204 0.000 2.862 247 W HA 0.447 5.106 4.660 -0.000 0.000 0.426 247 W C 0.499 176.969 176.519 -0.082 0.000 0.950 247 W CA -0.188 57.083 57.345 -0.124 0.000 2.150 247 W CB -0.276 29.135 29.460 -0.081 0.000 1.161 247 W HN -0.033 nan 8.180 nan 0.000 0.696 248 G N 2.124 110.945 108.800 0.036 0.000 2.331 248 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.254 248 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.254 248 G C -0.808 174.157 174.900 0.109 0.000 0.879 248 G CA 0.293 45.434 45.100 0.067 0.000 1.287 248 G HN 0.345 nan 8.290 nan 0.000 0.383 249 V N 0.843 120.832 119.914 0.125 0.000 2.719 249 V HA 0.386 4.505 4.120 -0.000 0.000 0.289 249 V C 0.103 176.269 176.094 0.121 0.000 1.167 249 V CA -1.451 60.915 62.300 0.109 0.000 0.929 249 V CB 1.393 33.278 31.823 0.103 0.000 1.050 249 V HN 0.938 nan 8.190 nan 0.000 0.448 250 Q N 1.790 121.653 119.800 0.104 0.000 3.113 250 Q HA -0.078 4.262 4.340 -0.000 0.000 0.355 250 Q C 0.743 176.811 176.000 0.114 0.000 1.078 250 Q CA 0.928 56.798 55.803 0.113 0.000 1.197 250 Q CB -0.551 28.220 28.738 0.054 0.000 0.954 250 Q HN 0.857 nan 8.270 nan 0.000 0.415 251 T N 1.811 116.456 114.554 0.152 0.000 3.219 251 T HA 0.074 4.423 4.350 -0.000 0.000 0.249 251 T C 0.883 175.648 174.700 0.109 0.000 1.099 251 T CA 0.199 62.381 62.100 0.137 0.000 0.988 251 T CB 0.199 69.172 68.868 0.176 0.000 0.999 251 T HN 0.284 nan 8.240 nan 0.000 0.550 252 K N 0.333 120.790 120.400 0.095 0.000 2.436 252 K HA 0.388 4.708 4.320 -0.000 0.000 0.198 252 K C 1.387 178.016 176.600 0.049 0.000 1.174 252 K CA 0.152 56.480 56.287 0.069 0.000 0.951 252 K CB 0.429 32.971 32.500 0.070 0.000 1.040 252 K HN 0.298 nan 8.250 nan 0.000 0.536 253 G N -0.294 108.534 108.800 0.046 0.000 3.341 253 G HA2 0.354 4.314 3.960 -0.000 0.000 0.177 253 G HA3 0.354 4.314 3.960 -0.000 0.000 0.177 253 G C -0.672 174.244 174.900 0.026 0.000 1.236 253 G CA -0.286 44.831 45.100 0.028 0.000 0.888 253 G HN -0.054 nan 8.290 nan 0.000 0.644 254 K N -1.613 118.797 120.400 0.016 0.000 1.888 254 K HA -0.231 4.089 4.320 -0.000 0.000 0.330 254 K C 0.737 177.344 176.600 0.011 0.000 1.719 254 K CA 1.714 58.009 56.287 0.013 0.000 0.669 254 K CB -1.208 31.304 32.500 0.019 0.000 0.941 254 K HN 0.615 nan 8.250 nan 0.000 0.795 255 K N -2.291 118.114 120.400 0.009 0.000 2.256 255 K HA -0.082 4.238 4.320 -0.000 0.000 0.130 255 K C 0.545 177.146 176.600 0.001 0.000 2.157 255 K CA 1.830 58.121 56.287 0.006 0.000 1.240 255 K CB -0.066 32.436 32.500 0.003 0.000 2.378 255 K HN 0.902 nan 8.250 nan 0.000 0.491 256 T N -1.028 113.525 114.554 -0.003 0.000 12.380 256 T HA -0.328 4.022 4.350 -0.000 0.000 0.415 256 T C 0.242 174.935 174.700 -0.013 0.000 1.471 256 T CA 1.525 63.619 62.100 -0.011 0.000 2.420 256 T CB -1.441 67.418 68.868 -0.016 0.000 2.818 256 T HN 0.236 nan 8.240 nan 0.000 0.798 257 R N 2.918 123.412 120.500 -0.009 0.000 2.549 257 R HA 0.303 4.643 4.340 -0.000 0.000 0.336 257 R C -0.289 176.006 176.300 -0.008 0.000 0.891 257 R CA 1.359 57.454 56.100 -0.008 0.000 1.102 257 R CB -0.621 29.676 30.300 -0.004 0.000 0.899 257 R HN 0.623 nan 8.270 nan 0.000 0.407 258 S N 4.321 120.015 115.700 -0.009 0.000 2.605 258 S HA 0.117 4.587 4.470 -0.000 0.000 0.142 258 S C 0.315 174.911 174.600 -0.007 0.000 1.452 258 S CA -0.718 57.477 58.200 -0.008 0.000 1.240 258 S CB -0.003 63.190 63.200 -0.011 0.000 1.538 258 S HN 0.753 nan 8.310 nan 0.000 0.394 259 N N 2.679 121.378 118.700 -0.002 0.000 2.278 259 N HA 0.051 4.791 4.740 -0.000 0.000 0.181 259 N C 1.019 176.533 175.510 0.006 0.000 1.023 259 N CA 0.991 54.043 53.050 0.004 0.000 0.862 259 N CB -0.130 38.364 38.487 0.013 0.000 1.003 259 N HN 0.720 nan 8.380 nan 0.000 0.431 260 K N -0.125 120.277 120.400 0.003 0.000 3.281 260 K HA -0.233 4.087 4.320 -0.000 0.000 0.308 260 K C 0.926 177.527 176.600 0.002 0.000 1.218 260 K CA 1.188 57.474 56.287 -0.003 0.000 0.923 260 K CB -0.452 32.045 32.500 -0.006 0.000 1.222 260 K HN 0.261 nan 8.250 nan 0.000 0.440 261 R N -0.317 120.196 120.500 0.021 0.000 2.446 261 R HA 0.035 4.375 4.340 -0.000 0.000 0.254 261 R C 1.187 177.545 176.300 0.096 0.000 0.918 261 R CA 1.150 57.275 56.100 0.042 0.000 1.069 261 R CB 0.598 30.923 30.300 0.042 0.000 1.194 261 R HN 0.354 nan 8.270 nan 0.000 0.534 262 T N -3.804 110.810 114.554 0.101 0.000 3.016 262 T HA 0.113 4.463 4.350 -0.000 0.000 0.271 262 T C 0.709 175.492 174.700 0.138 0.000 0.968 262 T CA -0.152 62.082 62.100 0.224 0.000 0.891 262 T CB 0.324 69.298 68.868 0.177 0.000 1.149 262 T HN -0.111 nan 8.240 nan 0.000 0.524 263 D N 2.750 123.164 120.400 0.023 0.000 2.203 263 D HA -0.154 4.486 4.640 -0.000 0.000 0.199 263 D C 1.881 178.120 176.300 -0.101 0.000 0.997 263 D CA 1.630 55.617 54.000 -0.022 0.000 0.863 263 D CB -0.193 40.587 40.800 -0.034 0.000 0.928 263 D HN 0.577 nan 8.370 nan 0.000 0.458 264 K N 0.862 121.118 120.400 -0.241 0.000 2.059 264 K HA -0.188 4.132 4.320 -0.000 0.000 0.212 264 K C 0.682 176.963 176.600 -0.532 0.000 1.050 264 K CA 1.166 57.161 56.287 -0.486 0.000 0.927 264 K CB -0.730 31.273 32.500 -0.829 0.000 0.714 264 K HN 0.177 nan 8.250 nan 0.000 0.447 265 F N 1.362 121.243 119.950 -0.115 0.000 2.871 265 F HA 0.403 4.930 4.527 -0.000 0.000 0.317 265 F C -0.351 175.388 175.800 -0.102 0.000 1.193 265 F CA -0.401 57.504 58.000 -0.159 0.000 1.311 265 F CB -0.119 38.761 39.000 -0.200 0.000 1.380 265 F HN -0.124 nan 8.300 nan 0.000 0.557 266 I N 0.354 120.934 120.570 0.015 0.000 2.599 266 I HA 0.113 4.283 4.170 -0.000 0.000 0.285 266 I C 0.241 176.353 176.117 -0.007 0.000 1.168 266 I CA -0.378 60.932 61.300 0.016 0.000 1.060 266 I CB 2.023 40.033 38.000 0.018 0.000 1.249 266 I HN -0.034 nan 8.210 nan 0.000 0.442 267 V N 4.564 124.479 119.914 0.001 0.000 2.326 267 V HA 0.205 4.325 4.120 -0.000 0.000 0.238 267 V C 1.027 177.122 176.094 0.002 0.000 1.038 267 V CA 0.781 63.081 62.300 -0.001 0.000 1.032 267 V CB -0.123 31.704 31.823 0.007 0.000 0.675 267 V HN 0.586 nan 8.190 nan 0.000 0.467 268 R N 0.897 121.402 120.500 0.008 0.000 2.439 268 R HA 0.397 4.737 4.340 -0.000 0.000 0.310 268 R C -0.607 175.698 176.300 0.009 0.000 0.955 268 R CA -0.528 55.576 56.100 0.008 0.000 0.853 268 R CB 1.363 31.669 30.300 0.011 0.000 1.171 268 R HN 0.351 nan 8.270 nan 0.000 0.449 269 R N 2.317 122.821 120.500 0.007 0.000 2.582 269 R HA 0.151 4.491 4.340 -0.000 0.000 0.271 269 R C 0.279 176.584 176.300 0.008 0.000 1.078 269 R CA -0.565 55.539 56.100 0.007 0.000 1.127 269 R CB 0.749 31.052 30.300 0.005 0.000 1.038 269 R HN 0.491 nan 8.270 nan 0.000 0.500 270 R N 1.480 121.984 120.500 0.007 0.000 2.481 270 R HA -0.084 4.256 4.340 -0.000 0.000 0.291 270 R C -0.882 175.422 176.300 0.007 0.000 0.934 270 R CA 0.947 57.051 56.100 0.007 0.000 1.116 270 R CB 0.273 30.576 30.300 0.004 0.000 0.895 270 R HN 0.596 nan 8.270 nan 0.000 0.410 271 S N 0.000 115.705 115.700 0.008 0.000 2.498 271 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 271 S CA 0.000 58.205 58.200 0.008 0.000 1.107 271 S CB 0.000 63.205 63.200 0.009 0.000 0.593 271 S HN 0.000 nan 8.310 nan 0.000 0.517