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 2qox_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 0.000 177.595 177.584 0.019 0.000 1.274 1 A CA 0.000 52.048 52.037 0.018 0.000 0.836 1 A CB 0.000 19.007 19.000 0.012 0.000 0.831 2 V N -2.377 117.546 119.914 0.015 0.000 2.635 2 V HA 0.534 4.654 4.120 -0.000 0.000 0.233 2 V C 0.987 177.087 176.094 0.011 0.000 1.097 2 V CA 0.496 62.805 62.300 0.014 0.000 1.134 2 V CB -1.459 30.370 31.823 0.011 0.000 0.841 2 V HN 2.222 nan 8.190 nan 0.000 0.496 3 V N 1.435 121.354 119.914 0.007 0.000 3.584 3 V HA -0.185 3.935 4.120 -0.000 0.000 0.512 3 V C 0.917 177.015 176.094 0.005 0.000 0.682 3 V CA 1.028 63.331 62.300 0.005 0.000 2.064 3 V CB -1.047 30.779 31.823 0.005 0.000 2.486 3 V HN 0.953 nan 8.190 nan 0.000 0.511 4 K N 1.927 122.327 120.400 0.000 0.000 2.822 4 K HA 0.448 4.768 4.320 -0.000 0.000 0.237 4 K C 0.229 176.831 176.600 0.004 0.000 1.128 4 K CA 0.831 57.117 56.287 -0.001 0.000 1.317 4 K CB 0.454 32.946 32.500 -0.014 0.000 1.759 4 K HN 0.958 nan 8.250 nan 0.000 0.520 5 C N 1.193 120.493 119.300 -0.001 0.000 3.198 5 C HA 0.155 4.615 4.460 -0.000 0.000 0.438 5 C C -1.346 173.643 174.990 -0.001 0.000 0.952 5 C CA -1.055 57.966 59.018 0.005 0.000 1.216 5 C CB 0.999 28.750 27.740 0.019 0.000 1.594 5 C HN 0.620 nan 8.230 nan 0.000 0.598 6 K N 4.217 124.617 120.400 -0.001 0.000 2.473 6 K HA 0.044 4.364 4.320 -0.000 0.000 0.277 6 K C -2.264 174.336 176.600 0.000 0.000 1.052 6 K CA -0.568 55.717 56.287 -0.003 0.000 1.114 6 K CB 0.447 32.947 32.500 -0.000 0.000 0.869 6 K HN 0.397 nan 8.250 nan 0.000 0.481 7 P HA -0.009 nan 4.420 nan 0.000 0.262 7 P C 0.439 177.744 177.300 0.008 0.000 1.455 7 P CA 0.353 63.451 63.100 -0.002 0.000 1.217 7 P CB 0.048 31.735 31.700 -0.021 0.000 1.625 8 T N -1.546 113.019 114.554 0.017 0.000 3.022 8 T HA 0.164 4.514 4.350 -0.000 0.000 0.250 8 T C 0.627 175.342 174.700 0.024 0.000 1.060 8 T CA 0.114 62.225 62.100 0.018 0.000 1.013 8 T CB 0.025 68.904 68.868 0.019 0.000 0.982 8 T HN 0.313 nan 8.240 nan 0.000 0.508 9 S N 1.126 116.846 115.700 0.033 0.000 2.618 9 S HA 0.574 5.044 4.470 -0.000 0.000 0.277 9 S C -2.761 171.865 174.600 0.044 0.000 1.138 9 S CA -1.313 56.909 58.200 0.036 0.000 0.844 9 S CB 1.916 65.141 63.200 0.042 0.000 1.127 9 S HN -0.024 nan 8.310 nan 0.000 0.474 10 P HA 0.230 nan 4.420 nan 0.000 0.269 10 P C 0.715 178.043 177.300 0.046 0.000 1.376 10 P CA 0.593 63.718 63.100 0.042 0.000 0.775 10 P CB -0.445 31.270 31.700 0.025 0.000 1.345 11 G N -0.372 108.463 108.800 0.058 0.000 2.351 11 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.169 11 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.169 11 G C 1.200 176.151 174.900 0.085 0.000 1.484 11 G CA -0.156 44.973 45.100 0.049 0.000 0.715 11 G HN 0.034 nan 8.290 nan 0.000 1.084 12 R N 1.334 121.881 120.500 0.079 0.000 2.541 12 R HA 0.273 4.613 4.340 -0.000 0.000 0.245 12 R C 1.707 178.054 176.300 0.078 0.000 1.154 12 R CA -0.108 56.038 56.100 0.078 0.000 1.179 12 R CB -0.410 29.927 30.300 0.062 0.000 1.189 12 R HN 0.476 nan 8.270 nan 0.000 0.526 13 R N -1.183 119.394 120.500 0.128 0.000 2.175 13 R HA -0.005 4.335 4.340 -0.000 0.000 0.202 13 R C 0.434 176.715 176.300 -0.031 0.000 1.018 13 R CA 0.802 56.935 56.100 0.055 0.000 1.029 13 R CB 0.218 30.552 30.300 0.057 0.000 0.959 13 R HN 0.217 nan 8.270 nan 0.000 0.480 14 H N -0.684 118.384 119.070 -0.003 0.000 2.586 14 H HA 0.210 4.766 4.556 -0.000 0.000 0.273 14 H C -0.022 175.304 175.328 -0.003 0.000 0.997 14 H CA -0.144 55.901 56.048 -0.006 0.000 1.177 14 H CB 0.694 30.448 29.762 -0.013 0.000 1.471 14 H HN -0.127 nan 8.280 nan 0.000 0.538 15 V N 2.450 122.436 119.914 0.119 0.000 2.456 15 V HA -0.050 4.070 4.120 -0.000 0.000 0.247 15 V C 0.246 176.372 176.094 0.052 0.000 1.056 15 V CA 0.266 62.612 62.300 0.077 0.000 1.203 15 V CB -0.920 30.948 31.823 0.075 0.000 1.185 15 V HN 0.105 nan 8.190 nan 0.000 0.477 16 V N 6.890 126.831 119.914 0.044 0.000 2.217 16 V HA 0.183 4.303 4.120 -0.000 0.000 0.264 16 V C 0.873 176.982 176.094 0.023 0.000 1.107 16 V CA -0.837 61.478 62.300 0.026 0.000 0.913 16 V CB 0.169 32.003 31.823 0.018 0.000 1.153 16 V HN 0.932 nan 8.190 nan 0.000 0.469 17 K N 2.564 122.981 120.400 0.029 0.000 2.143 17 K HA 0.602 4.922 4.320 -0.000 0.000 0.239 17 K C -0.521 176.093 176.600 0.023 0.000 1.048 17 K CA -0.459 55.847 56.287 0.032 0.000 0.867 17 K CB 1.465 33.987 32.500 0.037 0.000 1.088 17 K HN 0.273 nan 8.250 nan 0.000 0.510 18 V N 0.261 120.193 119.914 0.030 0.000 2.841 18 V HA 0.569 4.689 4.120 -0.000 0.000 0.310 18 V C -1.429 174.687 176.094 0.037 0.000 1.090 18 V CA -0.556 61.764 62.300 0.033 0.000 0.930 18 V CB 1.920 33.769 31.823 0.043 0.000 1.014 18 V HN 0.748 nan 8.190 nan 0.000 0.425 19 V N 2.849 122.782 119.914 0.031 0.000 2.971 19 V HA 0.707 4.827 4.120 -0.000 0.000 0.309 19 V C -0.964 175.148 176.094 0.030 0.000 1.130 19 V CA -0.809 61.505 62.300 0.024 0.000 0.964 19 V CB 1.989 33.815 31.823 0.006 0.000 1.029 19 V HN 0.966 nan 8.190 nan 0.000 0.427 20 N N 3.781 122.499 118.700 0.030 0.000 2.804 20 N HA 0.508 5.248 4.740 -0.000 0.000 0.251 20 N C -1.291 174.234 175.510 0.026 0.000 1.250 20 N CA -1.685 51.386 53.050 0.036 0.000 0.820 20 N CB 1.939 40.459 38.487 0.055 0.000 1.156 20 N HN 0.543 nan 8.380 nan 0.000 0.512 21 P HA -0.244 nan 4.420 nan 0.000 0.218 21 P C 0.369 177.682 177.300 0.022 0.000 1.146 21 P CA 1.383 64.490 63.100 0.012 0.000 0.820 21 P CB 0.226 31.932 31.700 0.009 0.000 0.778 22 E N -1.121 119.097 120.200 0.030 0.000 2.516 22 E HA -0.010 4.340 4.350 -0.000 0.000 0.199 22 E C 0.358 176.993 176.600 0.058 0.000 1.069 22 E CA -0.258 56.165 56.400 0.038 0.000 0.876 22 E CB -0.441 29.278 29.700 0.033 0.000 0.843 22 E HN 0.127 nan 8.360 nan 0.000 0.530 23 L N 3.149 124.407 121.223 0.057 0.000 2.325 23 L HA 0.112 4.452 4.340 -0.000 0.000 0.284 23 L C -0.217 176.707 176.870 0.090 0.000 1.089 23 L CA -0.512 54.377 54.840 0.081 0.000 0.836 23 L CB 0.100 42.201 42.059 0.070 0.000 1.184 23 L HN 0.221 nan 8.230 nan 0.000 0.444 24 H N 4.482 123.575 119.070 0.038 0.000 3.195 24 H HA -0.073 4.483 4.556 -0.000 0.000 0.302 24 H C -0.422 174.926 175.328 0.033 0.000 0.950 24 H CA 0.840 56.910 56.048 0.037 0.000 1.398 24 H CB 0.261 30.053 29.762 0.050 0.000 1.377 24 H HN 0.472 nan 8.280 nan 0.000 0.572 25 K N 4.647 124.845 120.400 -0.336 0.000 2.356 25 K HA 0.487 4.807 4.320 -0.000 0.000 0.243 25 K C -0.402 175.904 176.600 -0.490 0.000 1.072 25 K CA 0.034 56.105 56.287 -0.360 0.000 1.014 25 K CB 0.869 33.285 32.500 -0.140 0.000 1.523 25 K HN 0.859 nan 8.250 nan 0.000 0.455 26 G N 1.579 109.947 108.800 -0.720 0.000 2.411 26 G HA2 0.081 4.041 3.960 -0.000 0.000 0.295 26 G HA3 0.081 4.041 3.960 -0.000 0.000 0.295 26 G C -1.387 173.457 174.900 -0.093 0.000 1.542 26 G CA -1.155 43.761 45.100 -0.306 0.000 0.814 26 G HN 0.298 nan 8.290 nan 0.000 0.557 27 K N 1.741 122.174 120.400 0.055 0.000 2.569 27 K HA 0.123 4.443 4.320 -0.000 0.000 0.280 27 K C -1.613 175.117 176.600 0.215 0.000 0.984 27 K CA -0.107 56.246 56.287 0.111 0.000 1.064 27 K CB 0.371 32.929 32.500 0.097 0.000 0.866 27 K HN 0.383 nan 8.250 nan 0.000 0.492 28 P HA -0.059 nan 4.420 nan 0.000 0.274 28 P C -0.433 177.058 177.300 0.318 0.000 1.256 28 P CA -0.400 62.880 63.100 0.301 0.000 0.795 28 P CB 0.398 32.250 31.700 0.254 0.000 1.038 29 F N 1.188 121.251 119.950 0.189 0.000 2.574 29 F HA 0.184 4.711 4.527 0.000 0.000 0.332 29 F C 1.638 177.467 175.800 0.049 0.000 1.289 29 F CA -0.432 57.604 58.000 0.061 0.000 1.029 29 F CB -1.095 37.859 39.000 -0.077 0.000 1.346 29 F HN 0.461 nan 8.300 nan 0.000 0.647 30 A N 6.923 129.673 122.820 -0.115 0.000 1.923 30 A HA -0.220 4.100 4.320 -0.000 0.000 0.222 30 A C -0.595 176.810 177.584 -0.298 0.000 1.258 30 A CA 1.829 53.766 52.037 -0.168 0.000 0.670 30 A CB -2.298 16.619 19.000 -0.138 0.000 0.834 30 A HN 0.628 nan 8.150 nan 0.000 0.470 31 P HA 0.144 nan 4.420 nan 0.000 0.277 31 P C -0.196 176.886 177.300 -0.362 0.000 1.617 31 P CA 0.824 63.620 63.100 -0.507 0.000 0.829 31 P CB -0.464 30.838 31.700 -0.664 0.000 1.774 32 L N -0.752 120.349 121.223 -0.202 0.000 3.616 32 L HA 0.283 4.623 4.340 -0.000 0.000 0.363 32 L C 0.056 176.919 176.870 -0.011 0.000 1.344 32 L CA 0.041 54.847 54.840 -0.058 0.000 0.997 32 L CB 0.312 42.391 42.059 0.033 0.000 1.365 32 L HN -0.026 nan 8.230 nan 0.000 0.607 33 L N 0.414 121.613 121.223 -0.041 0.000 2.257 33 L HA 0.654 4.994 4.340 -0.000 0.000 0.257 33 L C -0.670 176.187 176.870 -0.022 0.000 1.033 33 L CA -0.573 54.254 54.840 -0.022 0.000 0.835 33 L CB 2.172 44.244 42.059 0.021 0.000 1.398 33 L HN 0.129 nan 8.230 nan 0.000 0.429 34 E N 0.118 120.333 120.200 0.025 0.000 2.616 34 E HA 0.215 4.565 4.350 -0.000 0.000 0.347 34 E C -0.787 175.875 176.600 0.103 0.000 1.058 34 E CA -0.702 55.728 56.400 0.050 0.000 0.668 34 E CB 0.690 30.413 29.700 0.038 0.000 1.401 34 E HN 0.480 nan 8.360 nan 0.000 0.400 35 K N 1.170 121.619 120.400 0.083 0.000 2.128 35 K HA -0.297 4.023 4.320 -0.000 0.000 0.209 35 K C -0.040 176.632 176.600 0.120 0.000 1.577 35 K CA 1.834 58.172 56.287 0.085 0.000 0.659 35 K CB -0.857 31.684 32.500 0.068 0.000 0.684 35 K HN 0.734 nan 8.250 nan 0.000 0.906 36 N N -1.907 116.849 118.700 0.093 0.000 2.500 36 N HA -0.060 4.680 4.740 -0.000 0.000 0.306 36 N C -1.538 173.992 175.510 0.033 0.000 0.811 36 N CA 1.095 54.190 53.050 0.075 0.000 1.146 36 N CB 0.110 38.645 38.487 0.080 0.000 2.366 36 N HN 0.544 nan 8.380 nan 0.000 1.226 37 S N 1.283 117.003 115.700 0.034 0.000 3.098 37 S HA -0.120 4.350 4.470 -0.000 0.000 0.854 37 S C -0.783 173.826 174.600 0.014 0.000 1.004 37 S CA 0.229 58.441 58.200 0.021 0.000 1.292 37 S CB -0.172 63.038 63.200 0.018 0.000 0.932 37 S HN 0.249 nan 8.310 nan 0.000 0.283 38 K N 2.695 123.104 120.400 0.015 0.000 2.312 38 K HA 0.312 4.632 4.320 -0.000 0.000 0.287 38 K C 1.526 178.132 176.600 0.011 0.000 1.062 38 K CA 0.174 56.470 56.287 0.016 0.000 0.934 38 K CB 1.175 33.686 32.500 0.020 0.000 1.027 38 K HN 0.765 nan 8.250 nan 0.000 0.478 39 S N 1.478 117.182 115.700 0.008 0.000 2.425 39 S HA -0.007 4.463 4.470 -0.000 0.000 0.225 39 S C 1.463 176.070 174.600 0.011 0.000 1.024 39 S CA 0.583 58.786 58.200 0.005 0.000 0.951 39 S CB -0.236 62.962 63.200 -0.003 0.000 0.796 39 S HN 0.820 nan 8.310 nan 0.000 0.498 40 G N 1.151 109.961 108.800 0.017 0.000 2.189 40 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.267 40 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.267 40 G C 1.214 176.128 174.900 0.024 0.000 0.975 40 G CA 0.651 45.765 45.100 0.023 0.000 0.644 40 G HN 1.879 nan 8.290 nan 0.000 0.537 41 G N -1.629 107.180 108.800 0.016 0.000 2.176 41 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.253 41 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.253 41 G C 0.530 175.435 174.900 0.008 0.000 0.979 41 G CA 1.091 46.198 45.100 0.013 0.000 0.641 41 G HN 0.977 nan 8.290 nan 0.000 0.530 42 R N 0.331 120.836 120.500 0.008 0.000 2.738 42 R HA 0.622 4.962 4.340 -0.000 0.000 0.275 42 R C 0.900 177.199 176.300 -0.003 0.000 1.121 42 R CA 0.270 56.373 56.100 0.005 0.000 1.207 42 R CB 0.153 30.457 30.300 0.007 0.000 1.141 42 R HN 0.498 nan 8.270 nan 0.000 0.571 43 N N -1.291 117.406 118.700 -0.004 0.000 2.879 43 N HA 0.164 4.904 4.740 -0.000 0.000 0.329 43 N C 0.148 175.653 175.510 -0.008 0.000 1.337 43 N CA -0.813 52.231 53.050 -0.010 0.000 0.844 43 N CB 0.737 39.215 38.487 -0.015 0.000 1.236 43 N HN 0.366 nan 8.380 nan 0.000 0.601 44 N N 0.588 119.282 118.700 -0.011 0.000 2.270 44 N HA -0.080 4.660 4.740 -0.000 0.000 0.181 44 N C 0.455 175.961 175.510 -0.006 0.000 1.016 44 N CA 0.932 53.977 53.050 -0.008 0.000 0.870 44 N CB -0.526 37.955 38.487 -0.011 0.000 0.979 44 N HN 0.479 nan 8.380 nan 0.000 0.431 45 N N 0.582 119.278 118.700 -0.007 0.000 2.515 45 N HA -0.007 4.733 4.740 -0.000 0.000 0.185 45 N C 1.021 176.530 175.510 -0.001 0.000 1.109 45 N CA 0.908 53.955 53.050 -0.005 0.000 0.903 45 N CB 0.299 38.782 38.487 -0.006 0.000 0.969 45 N HN 0.350 nan 8.380 nan 0.000 0.450 46 G N 1.314 110.114 108.800 -0.001 0.000 2.143 46 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.249 46 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.249 46 G C 0.093 174.996 174.900 0.005 0.000 0.981 46 G CA -0.089 45.013 45.100 0.003 0.000 0.665 46 G HN 0.419 nan 8.290 nan 0.000 0.528 47 R N 0.096 120.599 120.500 0.004 0.000 2.346 47 R HA 0.614 4.954 4.340 -0.000 0.000 0.311 47 R C 0.822 177.128 176.300 0.009 0.000 0.983 47 R CA -0.978 55.127 56.100 0.008 0.000 0.880 47 R CB 0.401 30.706 30.300 0.007 0.000 1.100 47 R HN 0.228 nan 8.270 nan 0.000 0.453 48 I N 4.501 125.081 120.570 0.017 0.000 2.662 48 I HA -0.119 4.051 4.170 -0.000 0.000 0.285 48 I C 1.680 177.807 176.117 0.018 0.000 1.161 48 I CA 0.374 61.686 61.300 0.020 0.000 1.415 48 I CB 1.100 39.119 38.000 0.031 0.000 1.385 48 I HN 0.859 nan 8.210 nan 0.000 0.552 49 T N 1.060 115.615 114.554 0.002 0.000 2.837 49 T HA 0.011 4.361 4.350 -0.000 0.000 0.248 49 T C 0.848 175.542 174.700 -0.009 0.000 1.033 49 T CA 0.374 62.465 62.100 -0.015 0.000 1.150 49 T CB -0.005 68.844 68.868 -0.033 0.000 0.865 49 T HN 0.502 nan 8.240 nan 0.000 0.425 50 T N 2.736 117.282 114.554 -0.013 0.000 2.771 50 T HA 0.540 4.890 4.350 -0.000 0.000 0.281 50 T C 0.252 174.934 174.700 -0.029 0.000 0.982 50 T CA -0.779 61.305 62.100 -0.027 0.000 0.978 50 T CB 1.955 70.800 68.868 -0.038 0.000 0.930 50 T HN 0.271 nan 8.240 nan 0.000 0.447 51 R N 1.108 121.564 120.500 -0.073 0.000 3.372 51 R HA 0.125 4.465 4.340 -0.000 0.000 0.245 51 R C -0.047 176.241 176.300 -0.020 0.000 1.061 51 R CA -0.414 55.646 56.100 -0.067 0.000 1.113 51 R CB -0.238 29.956 30.300 -0.175 0.000 0.921 51 R HN 0.814 nan 8.270 nan 0.000 0.485 52 H N -0.387 118.702 119.070 0.031 0.000 2.309 52 H HA -0.168 4.388 4.556 -0.000 0.000 0.291 52 H C -0.698 174.644 175.328 0.023 0.000 0.807 52 H CA 0.301 56.363 56.048 0.023 0.000 0.956 52 H CB -1.111 28.664 29.762 0.023 0.000 1.545 52 H HN 0.354 nan 8.280 nan 0.000 0.284 53 I N 1.094 121.743 120.570 0.132 0.000 2.639 53 I HA 0.496 4.666 4.170 -0.000 0.000 0.293 53 I C -0.129 176.026 176.117 0.063 0.000 1.762 53 I CA 1.003 62.353 61.300 0.082 0.000 0.993 53 I CB 1.521 39.556 38.000 0.058 0.000 1.518 53 I HN 0.900 nan 8.210 nan 0.000 0.517 54 G N 3.641 112.475 108.800 0.056 0.000 2.325 54 G HA2 0.571 4.531 3.960 -0.000 0.000 0.285 54 G HA3 0.571 4.531 3.960 -0.000 0.000 0.285 54 G C 0.560 175.495 174.900 0.057 0.000 1.303 54 G CA 0.299 45.428 45.100 0.050 0.000 0.970 54 G HN 2.227 nan 8.290 nan 0.000 0.490 55 G N -0.225 108.606 108.800 0.053 0.000 2.704 55 G HA2 0.336 4.296 3.960 -0.000 0.000 0.344 55 G HA3 0.336 4.296 3.960 -0.000 0.000 0.344 55 G C 2.135 177.087 174.900 0.086 0.000 1.200 55 G CA 2.647 47.787 45.100 0.066 0.000 0.962 55 G HN 3.116 nan 8.290 nan 0.000 0.552 56 G N -0.610 108.267 108.800 0.128 0.000 2.740 56 G HA2 0.007 3.967 3.960 -0.000 0.000 0.250 56 G HA3 0.007 3.967 3.960 -0.000 0.000 0.250 56 G C 0.081 175.093 174.900 0.186 0.000 1.358 56 G CA 1.125 46.331 45.100 0.176 0.000 0.897 56 G HN 1.880 nan 8.290 nan 0.000 0.567 57 H N 0.385 119.523 119.070 0.113 0.000 2.559 57 H HA 0.359 4.915 4.556 -0.000 0.000 0.343 57 H C 1.645 177.009 175.328 0.060 0.000 1.209 57 H CA 0.023 56.117 56.048 0.076 0.000 1.287 57 H CB 1.457 31.257 29.762 0.063 0.000 1.650 57 H HN 0.634 nan 8.280 nan 0.000 0.567 58 K N 0.898 121.130 120.400 -0.279 0.000 2.015 58 K HA -0.200 4.120 4.320 -0.000 0.000 0.220 58 K C -0.318 176.383 176.600 0.170 0.000 1.055 58 K CA 1.892 58.157 56.287 -0.036 0.000 0.951 58 K CB -0.091 32.349 32.500 -0.099 0.000 0.725 58 K HN 0.765 nan 8.250 nan 0.000 0.449 59 Q N -1.398 118.609 119.800 0.346 0.000 3.185 59 Q HA -0.177 4.163 4.340 -0.000 0.000 0.034 59 Q C -1.492 174.598 176.000 0.150 0.000 1.683 59 Q CA 0.342 56.274 55.803 0.215 0.000 0.263 59 Q CB -0.586 28.249 28.738 0.162 0.000 0.583 59 Q HN 0.517 nan 8.270 nan 0.000 0.322 60 A N 3.747 126.652 122.820 0.142 0.000 2.330 60 A HA 0.563 4.883 4.320 -0.000 0.000 0.313 60 A C -1.216 176.478 177.584 0.183 0.000 1.124 60 A CA -0.494 51.627 52.037 0.141 0.000 0.774 60 A CB 0.887 19.957 19.000 0.116 0.000 1.198 60 A HN 0.602 nan 8.150 nan 0.000 0.465 61 Y N 2.716 123.036 120.300 0.034 0.000 2.526 61 Y HA 0.179 4.729 4.550 -0.000 0.000 0.330 61 Y C 1.175 177.092 175.900 0.029 0.000 1.156 61 Y CA -0.262 57.853 58.100 0.025 0.000 1.419 61 Y CB 0.531 39.011 38.460 0.034 0.000 1.250 61 Y HN 0.958 nan 8.280 nan 0.000 0.540 62 R N 2.777 123.269 120.500 -0.013 0.000 0.815 62 R HA 0.174 4.514 4.340 -0.000 0.000 0.063 62 R C 0.336 176.362 176.300 -0.456 0.000 0.638 62 R CA 0.983 56.974 56.100 -0.182 0.000 2.117 62 R CB -0.133 30.044 30.300 -0.206 0.000 0.568 62 R HN 0.808 nan 8.270 nan 0.000 0.775 63 I N -2.687 117.669 120.570 -0.357 0.000 5.473 63 I HA -0.046 4.124 4.170 -0.000 0.000 0.357 63 I C 0.820 176.795 176.117 -0.237 0.000 1.098 63 I CA 0.691 61.793 61.300 -0.330 0.000 1.647 63 I CB -0.408 37.547 38.000 -0.076 0.000 2.069 63 I HN 0.268 nan 8.210 nan 0.000 0.703 64 V N 1.734 121.560 119.914 -0.148 0.000 0.676 64 V HA -0.418 3.702 4.120 -0.000 0.000 0.092 64 V C 0.566 176.470 176.094 -0.316 0.000 1.006 64 V CA 2.626 64.749 62.300 -0.295 0.000 3.145 64 V CB -1.479 29.945 31.823 -0.665 0.000 0.316 64 V HN 0.837 nan 8.190 nan 0.000 0.284 65 D N -1.469 118.570 120.400 -0.601 0.000 3.625 65 D HA -0.083 4.557 4.640 -0.000 0.000 0.217 65 D C -0.277 175.811 176.300 -0.353 0.000 1.064 65 D CA 0.863 54.656 54.000 -0.346 0.000 0.989 65 D CB -1.527 39.203 40.800 -0.115 0.000 0.789 65 D HN 0.487 nan 8.370 nan 0.000 0.376 66 F N 1.743 121.709 119.950 0.026 0.000 2.615 66 F HA 0.176 4.703 4.527 -0.000 0.000 0.297 66 F C 2.443 178.246 175.800 0.004 0.000 1.124 66 F CA -0.120 57.881 58.000 0.002 0.000 1.451 66 F CB -0.190 38.805 39.000 -0.008 0.000 1.103 66 F HN 0.141 nan 8.300 nan 0.000 0.569 67 K N 0.815 121.317 120.400 0.170 0.000 1.991 67 K HA -0.126 4.194 4.320 -0.000 0.000 0.212 67 K C 0.511 177.152 176.600 0.070 0.000 1.049 67 K CA 0.803 57.154 56.287 0.106 0.000 0.932 67 K CB -0.464 32.080 32.500 0.073 0.000 0.717 67 K HN 0.126 nan 8.250 nan 0.000 0.441 68 R N 1.854 122.386 120.500 0.052 0.000 1.826 68 R HA -0.159 4.181 4.340 -0.000 0.000 0.359 68 R C 0.378 176.704 176.300 0.044 0.000 1.240 68 R CA 0.799 56.934 56.100 0.059 0.000 1.176 68 R CB -0.814 29.529 30.300 0.071 0.000 3.343 68 R HN 0.645 nan 8.270 nan 0.000 0.487 69 N N 2.179 120.888 118.700 0.015 0.000 2.961 69 N HA 0.043 4.783 4.740 -0.000 0.000 0.155 69 N C -0.327 175.153 175.510 -0.050 0.000 1.557 69 N CA -0.444 52.599 53.050 -0.011 0.000 1.162 69 N CB -0.114 38.356 38.487 -0.027 0.000 1.038 69 N HN 0.345 nan 8.380 nan 0.000 0.489 70 K N 1.411 121.730 120.400 -0.135 0.000 3.034 70 K HA -0.169 4.151 4.320 -0.000 0.000 0.255 70 K C -1.147 175.378 176.600 -0.126 0.000 0.903 70 K CA 0.805 56.946 56.287 -0.244 0.000 0.667 70 K CB -1.472 30.636 32.500 -0.654 0.000 1.335 70 K HN 0.447 nan 8.250 nan 0.000 0.479 71 D N 0.399 120.769 120.400 -0.050 0.000 2.533 71 D HA 0.148 4.788 4.640 -0.000 0.000 0.236 71 D C 1.369 177.666 176.300 -0.006 0.000 1.137 71 D CA 1.875 55.871 54.000 -0.006 0.000 0.867 71 D CB 0.544 41.343 40.800 -0.001 0.000 1.170 71 D HN 0.406 nan 8.370 nan 0.000 0.474 72 G N 1.734 110.547 108.800 0.021 0.000 2.175 72 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.244 72 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.244 72 G C 0.009 174.929 174.900 0.033 0.000 0.982 72 G CA -0.423 44.690 45.100 0.021 0.000 0.641 72 G HN 0.427 nan 8.290 nan 0.000 0.527 73 I N 2.179 122.785 120.570 0.060 0.000 2.418 73 I HA 0.394 4.564 4.170 -0.000 0.000 0.287 73 I C -1.936 174.341 176.117 0.268 0.000 1.008 73 I CA -2.830 58.539 61.300 0.115 0.000 1.104 73 I CB 1.426 39.441 38.000 0.026 0.000 1.264 73 I HN -0.084 nan 8.210 nan 0.000 0.438 74 P HA 0.527 nan 4.420 nan 0.000 0.277 74 P C -0.985 176.340 177.300 0.043 0.000 1.271 74 P CA -0.341 62.819 63.100 0.101 0.000 0.795 74 P CB 1.859 33.584 31.700 0.042 0.000 1.101 75 A N -0.295 122.446 122.820 -0.132 0.000 2.572 75 A HA 0.477 4.797 4.320 -0.000 0.000 0.303 75 A C -0.779 176.673 177.584 -0.220 0.000 1.059 75 A CA -0.618 51.247 52.037 -0.286 0.000 0.788 75 A CB 0.567 19.065 19.000 -0.837 0.000 1.282 75 A HN 0.329 nan 8.150 nan 0.000 0.397 76 V N 1.030 120.844 119.914 -0.167 0.000 2.481 76 V HA 0.719 4.839 4.120 -0.000 0.000 0.286 76 V C 0.726 176.739 176.094 -0.136 0.000 1.042 76 V CA -0.370 61.856 62.300 -0.124 0.000 0.928 76 V CB 1.118 32.889 31.823 -0.087 0.000 0.986 76 V HN 1.697 nan 8.190 nan 0.000 0.462 77 V N 1.738 121.588 119.914 -0.106 0.000 2.415 77 V HA 0.172 4.292 4.120 -0.000 0.000 0.252 77 V C 1.345 177.390 176.094 -0.082 0.000 1.043 77 V CA 0.189 62.435 62.300 -0.089 0.000 1.149 77 V CB -1.023 30.769 31.823 -0.052 0.000 1.143 77 V HN 0.990 nan 8.190 nan 0.000 0.478 78 E N 4.487 124.621 120.200 -0.110 0.000 2.026 78 E HA -0.185 4.165 4.350 -0.000 0.000 0.206 78 E C 1.102 177.649 176.600 -0.088 0.000 1.028 78 E CA 2.500 58.830 56.400 -0.118 0.000 0.845 78 E CB 0.164 29.760 29.700 -0.173 0.000 0.772 78 E HN 1.002 nan 8.360 nan 0.000 0.462 79 R N -1.254 119.208 120.500 -0.064 0.000 2.846 79 R HA 0.587 4.927 4.340 -0.000 0.000 0.263 79 R C -0.945 175.378 176.300 0.038 0.000 1.080 79 R CA -0.748 55.337 56.100 -0.026 0.000 0.961 79 R CB 0.703 30.954 30.300 -0.082 0.000 1.231 79 R HN -0.078 nan 8.270 nan 0.000 0.465 80 L N 1.400 122.669 121.223 0.077 0.000 2.318 80 L HA 0.449 4.789 4.340 -0.000 0.000 0.277 80 L C -0.633 176.318 176.870 0.134 0.000 1.008 80 L CA -0.453 54.440 54.840 0.088 0.000 0.846 80 L CB 1.743 43.846 42.059 0.072 0.000 1.220 80 L HN 0.595 nan 8.230 nan 0.000 0.423 81 E N 2.401 122.670 120.200 0.114 0.000 2.175 81 E HA 0.166 4.516 4.350 -0.000 0.000 0.278 81 E C -1.121 175.515 176.600 0.061 0.000 0.969 81 E CA -0.841 55.632 56.400 0.122 0.000 0.796 81 E CB 2.186 31.951 29.700 0.109 0.000 1.104 81 E HN 0.360 nan 8.360 nan 0.000 0.395 82 Y N 3.246 123.537 120.300 -0.015 0.000 2.526 82 Y HA -0.011 4.539 4.550 -0.000 0.000 0.330 82 Y C -0.226 175.644 175.900 -0.051 0.000 1.156 82 Y CA 0.068 58.151 58.100 -0.027 0.000 1.419 82 Y CB 0.602 39.049 38.460 -0.022 0.000 1.250 82 Y HN 0.351 nan 8.280 nan 0.000 0.540 83 D N 7.703 127.686 120.400 -0.694 0.000 2.303 83 D HA 0.244 4.884 4.640 -0.000 0.000 0.236 83 D C -2.212 173.587 176.300 -0.834 0.000 1.068 83 D CA -2.112 51.516 54.000 -0.620 0.000 0.830 83 D CB 2.313 42.917 40.800 -0.327 0.000 1.109 83 D HN 0.415 nan 8.370 nan 0.000 0.496 84 P HA 0.001 nan 4.420 nan 0.000 0.218 84 P C 0.681 177.908 177.300 -0.122 0.000 1.152 84 P CA 0.867 63.792 63.100 -0.293 0.000 0.826 84 P CB 0.452 32.119 31.700 -0.055 0.000 0.790 85 N N -0.125 118.532 118.700 -0.071 0.000 2.013 85 N HA -0.148 4.592 4.740 -0.000 0.000 0.195 85 N C 1.303 176.790 175.510 -0.038 0.000 1.051 85 N CA 0.937 53.978 53.050 -0.014 0.000 0.851 85 N CB -0.409 38.133 38.487 0.091 0.000 1.044 85 N HN 0.191 nan 8.380 nan 0.000 0.422 86 R N 0.392 120.861 120.500 -0.052 0.000 2.603 86 R HA 0.371 4.711 4.340 -0.000 0.000 0.225 86 R C 0.902 177.132 176.300 -0.116 0.000 1.300 86 R CA -0.001 56.066 56.100 -0.055 0.000 1.075 86 R CB 0.222 30.517 30.300 -0.008 0.000 1.663 86 R HN 0.122 nan 8.270 nan 0.000 0.546 87 S N -0.855 114.758 115.700 -0.145 0.000 2.497 87 S HA 0.212 4.682 4.470 -0.000 0.000 0.221 87 S C 1.241 175.715 174.600 -0.209 0.000 1.037 87 S CA -0.065 57.972 58.200 -0.271 0.000 0.920 87 S CB -0.094 62.793 63.200 -0.521 0.000 0.800 87 S HN 0.767 nan 8.310 nan 0.000 0.505 88 A N 2.125 124.875 122.820 -0.117 0.000 2.275 88 A HA 0.365 4.684 4.320 -0.000 0.000 0.276 88 A C 0.122 177.678 177.584 -0.047 0.000 1.232 88 A CA -0.125 51.886 52.037 -0.044 0.000 0.814 88 A CB -0.315 18.694 19.000 0.016 0.000 1.145 88 A HN 0.640 nan 8.150 nan 0.000 0.508 89 N N -0.090 118.605 118.700 -0.008 0.000 2.696 89 N HA 0.304 5.044 4.740 -0.000 0.000 0.246 89 N C -0.884 174.610 175.510 -0.026 0.000 1.057 89 N CA -0.669 52.375 53.050 -0.010 0.000 0.867 89 N CB 0.616 39.129 38.487 0.042 0.000 1.141 89 N HN 0.431 nan 8.380 nan 0.000 0.517 90 I N 1.952 122.461 120.570 -0.101 0.000 3.003 90 I HA 0.010 4.180 4.170 -0.000 0.000 0.294 90 I C 0.800 176.872 176.117 -0.074 0.000 1.237 90 I CA 0.346 61.556 61.300 -0.150 0.000 1.417 90 I CB 0.117 37.885 38.000 -0.386 0.000 1.340 90 I HN 0.435 nan 8.210 nan 0.000 0.594 91 A N 6.364 129.187 122.820 0.006 0.000 2.402 91 A HA 0.512 4.832 4.320 -0.000 0.000 0.291 91 A C -0.759 176.952 177.584 0.212 0.000 1.051 91 A CA -0.632 51.459 52.037 0.090 0.000 0.716 91 A CB 1.135 20.166 19.000 0.052 0.000 1.223 91 A HN 0.539 nan 8.150 nan 0.000 0.425 92 L N 3.639 125.021 121.223 0.266 0.000 2.514 92 L HA 0.286 4.626 4.340 -0.000 0.000 0.280 92 L C 0.951 177.787 176.870 -0.057 0.000 1.223 92 L CA 0.935 55.843 54.840 0.113 0.000 0.864 92 L CB 1.140 43.175 42.059 -0.039 0.000 1.118 92 L HN 0.778 nan 8.230 nan 0.000 0.494 93 V N 5.886 125.708 119.914 -0.154 0.000 2.988 93 V HA 0.361 4.481 4.120 -0.000 0.000 0.223 93 V C 0.176 176.102 176.094 -0.280 0.000 1.144 93 V CA 0.383 62.549 62.300 -0.223 0.000 1.242 93 V CB 0.134 31.790 31.823 -0.279 0.000 1.073 93 V HN 1.106 nan 8.190 nan 0.000 0.508 94 L N 0.511 121.573 121.223 -0.268 0.000 2.431 94 L HA -0.141 4.199 4.340 -0.000 0.000 0.621 94 L C -1.497 175.263 176.870 -0.183 0.000 1.001 94 L CA 0.442 55.170 54.840 -0.187 0.000 1.325 94 L CB -1.544 40.390 42.059 -0.209 0.000 1.972 94 L HN 0.471 nan 8.230 nan 0.000 0.953 95 Y N 4.918 125.172 120.300 -0.077 0.000 2.295 95 Y HA 0.425 4.975 4.550 -0.000 0.000 0.331 95 Y C 1.664 177.536 175.900 -0.047 0.000 1.311 95 Y CA -0.311 57.758 58.100 -0.052 0.000 1.430 95 Y CB 0.477 38.913 38.460 -0.040 0.000 1.339 95 Y HN 0.453 nan 8.280 nan 0.000 0.552 96 K N 0.364 120.844 120.400 0.133 0.000 2.515 96 K HA -0.132 4.188 4.320 -0.000 0.000 0.196 96 K C 0.845 177.479 176.600 0.058 0.000 1.038 96 K CA 0.948 57.272 56.287 0.061 0.000 0.967 96 K CB -0.241 32.286 32.500 0.045 0.000 0.780 96 K HN 0.681 nan 8.250 nan 0.000 0.483 97 D N -0.040 120.412 120.400 0.087 0.000 2.347 97 D HA -0.066 4.574 4.640 -0.000 0.000 0.215 97 D C 1.220 177.537 176.300 0.029 0.000 0.976 97 D CA 1.230 55.253 54.000 0.037 0.000 0.884 97 D CB 0.308 41.108 40.800 0.001 0.000 0.915 97 D HN 0.324 nan 8.370 nan 0.000 0.526 98 G N 0.321 109.147 108.800 0.043 0.000 2.284 98 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.216 98 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.216 98 G C 0.226 175.144 174.900 0.031 0.000 1.009 98 G CA 0.160 45.275 45.100 0.024 0.000 0.625 98 G HN 0.507 nan 8.290 nan 0.000 0.501 99 E N 1.915 122.145 120.200 0.049 0.000 2.289 99 E HA 0.470 4.820 4.350 -0.000 0.000 0.278 99 E C 0.376 177.032 176.600 0.094 0.000 1.032 99 E CA -0.678 55.756 56.400 0.057 0.000 0.854 99 E CB 0.317 30.032 29.700 0.024 0.000 1.046 99 E HN 0.555 nan 8.360 nan 0.000 0.409 100 R N 4.474 124.987 120.500 0.022 0.000 2.494 100 R HA 0.554 4.894 4.340 -0.000 0.000 0.305 100 R C -0.192 176.054 176.300 -0.090 0.000 0.959 100 R CA -0.829 55.215 56.100 -0.093 0.000 0.864 100 R CB 1.907 31.988 30.300 -0.366 0.000 1.159 100 R HN 0.493 nan 8.270 nan 0.000 0.446 101 R N 0.950 121.399 120.500 -0.085 0.000 3.307 101 R HA 0.506 4.846 4.340 -0.000 0.000 0.227 101 R C -0.842 175.332 176.300 -0.210 0.000 1.645 101 R CA -0.769 55.272 56.100 -0.097 0.000 1.015 101 R CB 0.850 31.187 30.300 0.062 0.000 1.832 101 R HN 0.389 nan 8.270 nan 0.000 0.533 102 Y N -0.366 119.913 120.300 -0.035 0.000 2.602 102 Y HA 0.628 5.178 4.550 -0.000 0.000 0.342 102 Y C -0.325 175.516 175.900 -0.098 0.000 1.029 102 Y CA -0.964 57.093 58.100 -0.072 0.000 1.080 102 Y CB 1.613 40.021 38.460 -0.087 0.000 1.284 102 Y HN 0.298 nan 8.280 nan 0.000 0.485 103 I N 1.060 121.705 120.570 0.126 0.000 3.004 103 I HA 0.153 4.323 4.170 -0.000 0.000 0.305 103 I C -0.204 175.911 176.117 -0.004 0.000 1.312 103 I CA -0.827 60.483 61.300 0.017 0.000 0.992 103 I CB 2.255 40.275 38.000 0.033 0.000 1.282 103 I HN 0.361 nan 8.210 nan 0.000 0.449 104 L N 3.416 124.640 121.223 0.001 0.000 2.275 104 L HA 0.234 4.574 4.340 -0.000 0.000 0.215 104 L C 0.957 177.880 176.870 0.088 0.000 1.119 104 L CA 1.100 55.964 54.840 0.039 0.000 0.790 104 L CB -0.790 41.313 42.059 0.073 0.000 0.919 104 L HN 0.802 nan 8.230 nan 0.000 0.443 105 A N -0.752 122.138 122.820 0.116 0.000 1.614 105 A HA -0.077 4.243 4.320 -0.000 0.000 0.247 105 A C -2.193 175.467 177.584 0.127 0.000 1.191 105 A CA -0.317 51.782 52.037 0.103 0.000 0.602 105 A CB -1.670 17.365 19.000 0.058 0.000 1.425 105 A HN 0.186 nan 8.150 nan 0.000 0.217 106 P HA 0.253 nan 4.420 nan 0.000 0.289 106 P C 1.013 178.286 177.300 -0.045 0.000 1.299 106 P CA -0.312 62.759 63.100 -0.049 0.000 0.766 106 P CB 0.689 32.293 31.700 -0.162 0.000 1.226 107 K N 0.517 120.864 120.400 -0.089 0.000 2.052 107 K HA -0.146 4.174 4.320 -0.000 0.000 0.215 107 K C 1.656 178.240 176.600 -0.028 0.000 1.053 107 K CA 2.234 58.492 56.287 -0.049 0.000 0.934 107 K CB -1.476 30.983 32.500 -0.068 0.000 0.717 107 K HN 0.670 nan 8.250 nan 0.000 0.450 108 G N 1.099 109.879 108.800 -0.033 0.000 3.284 108 G HA2 0.136 4.096 3.960 -0.000 0.000 0.251 108 G HA3 0.136 4.096 3.960 -0.000 0.000 0.251 108 G C 0.536 175.432 174.900 -0.007 0.000 0.913 108 G CA -0.151 44.938 45.100 -0.018 0.000 1.947 108 G HN 0.460 nan 8.290 nan 0.000 0.635 109 L N -1.648 119.576 121.223 0.001 0.000 2.821 109 L HA 0.307 4.647 4.340 -0.000 0.000 0.254 109 L C 0.902 177.776 176.870 0.007 0.000 1.151 109 L CA -0.389 54.458 54.840 0.011 0.000 0.937 109 L CB -0.232 41.840 42.059 0.022 0.000 1.141 109 L HN -0.091 nan 8.230 nan 0.000 0.425 110 K N 2.952 123.352 120.400 -0.000 0.000 2.366 110 K HA 0.099 4.419 4.320 -0.000 0.000 0.272 110 K C 0.430 177.026 176.600 -0.006 0.000 1.151 110 K CA 0.701 56.986 56.287 -0.003 0.000 1.173 110 K CB 0.246 32.742 32.500 -0.007 0.000 0.853 110 K HN 0.513 nan 8.250 nan 0.000 0.473 111 A N 2.875 125.693 122.820 -0.003 0.000 2.466 111 A HA 0.409 4.729 4.320 -0.000 0.000 0.238 111 A C 1.464 179.037 177.584 -0.019 0.000 1.074 111 A CA 0.732 52.763 52.037 -0.009 0.000 0.774 111 A CB -0.112 18.887 19.000 -0.002 0.000 1.015 111 A HN 1.017 nan 8.150 nan 0.000 0.498 112 G N 0.764 109.546 108.800 -0.031 0.000 2.396 112 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.242 112 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.242 112 G C 0.370 175.246 174.900 -0.040 0.000 1.069 112 G CA 0.730 45.808 45.100 -0.037 0.000 0.633 112 G HN 1.008 nan 8.290 nan 0.000 0.517 113 D N 1.112 121.492 120.400 -0.033 0.000 2.429 113 D HA 0.331 4.971 4.640 -0.000 0.000 0.233 113 D C 0.633 176.905 176.300 -0.046 0.000 1.202 113 D CA 0.696 54.676 54.000 -0.032 0.000 0.879 113 D CB 0.384 41.169 40.800 -0.025 0.000 1.212 113 D HN 0.561 nan 8.370 nan 0.000 0.465 114 Q N 0.774 120.549 119.800 -0.042 0.000 2.306 114 Q HA 0.641 4.981 4.340 -0.000 0.000 0.265 114 Q C -0.902 175.070 176.000 -0.047 0.000 1.022 114 Q CA -0.826 54.944 55.803 -0.054 0.000 0.853 114 Q CB 1.308 30.021 28.738 -0.042 0.000 1.327 114 Q HN 0.556 nan 8.270 nan 0.000 0.449 115 I N -1.007 119.524 120.570 -0.065 0.000 2.841 115 I HA 0.470 4.640 4.170 -0.000 0.000 0.298 115 I C -0.964 175.132 176.117 -0.034 0.000 1.304 115 I CA -0.837 60.438 61.300 -0.041 0.000 1.019 115 I CB 2.232 40.208 38.000 -0.039 0.000 1.282 115 I HN 0.669 nan 8.210 nan 0.000 0.432 116 Q N 2.437 122.248 119.800 0.017 0.000 2.994 116 Q HA 0.658 4.998 4.340 -0.000 0.000 0.189 116 Q C 0.182 176.242 176.000 0.101 0.000 1.108 116 Q CA 0.230 56.075 55.803 0.071 0.000 0.683 116 Q CB 1.375 30.149 28.738 0.061 0.000 3.959 116 Q HN 1.004 nan 8.270 nan 0.000 0.357 117 S N -2.313 113.450 115.700 0.106 0.000 3.172 117 S HA 0.142 4.612 4.470 -0.000 0.000 0.150 117 S C 0.194 174.834 174.600 0.067 0.000 0.815 117 S CA -0.142 58.116 58.200 0.097 0.000 1.474 117 S CB -0.892 62.395 63.200 0.144 0.000 1.136 117 S HN 0.743 nan 8.310 nan 0.000 0.638 118 G N 1.390 110.223 108.800 0.056 0.000 2.690 118 G HA2 0.401 4.361 3.960 -0.000 0.000 0.239 118 G HA3 0.401 4.361 3.960 -0.000 0.000 0.239 118 G C 1.006 175.922 174.900 0.028 0.000 1.233 118 G CA 0.149 45.269 45.100 0.034 0.000 0.847 118 G HN 0.545 nan 8.290 nan 0.000 0.588 119 V N 1.182 121.107 119.914 0.018 0.000 2.469 119 V HA -0.178 3.942 4.120 -0.000 0.000 0.251 119 V C 2.539 178.643 176.094 0.017 0.000 1.064 119 V CA 2.493 64.802 62.300 0.016 0.000 1.066 119 V CB -0.561 31.267 31.823 0.010 0.000 0.667 119 V HN 0.912 nan 8.190 nan 0.000 0.461 120 D N 0.660 121.070 120.400 0.017 0.000 2.154 120 D HA 0.089 4.729 4.640 -0.000 0.000 0.211 120 D C 1.410 177.721 176.300 0.020 0.000 0.977 120 D CA 1.057 55.066 54.000 0.016 0.000 0.869 120 D CB -0.628 40.180 40.800 0.014 0.000 1.022 120 D HN 0.473 nan 8.370 nan 0.000 0.461 121 A N 1.128 123.962 122.820 0.023 0.000 5.868 121 A HA 0.151 4.471 4.320 -0.000 0.000 0.338 121 A C 0.468 178.065 177.584 0.022 0.000 1.815 121 A CA 1.912 53.965 52.037 0.026 0.000 0.862 121 A CB -1.488 17.532 19.000 0.033 0.000 1.325 121 A HN 1.545 nan 8.150 nan 0.000 0.427 122 A N -2.309 120.525 122.820 0.022 0.000 2.456 122 A HA 0.606 4.926 4.320 -0.000 0.000 0.288 122 A C -0.254 177.342 177.584 0.020 0.000 1.042 122 A CA 0.182 52.230 52.037 0.018 0.000 0.738 122 A CB 0.657 19.666 19.000 0.015 0.000 1.266 122 A HN 2.437 nan 8.150 nan 0.000 0.407 123 I N 1.911 122.492 120.570 0.019 0.000 3.388 123 I HA 0.068 4.238 4.170 -0.000 0.000 0.298 123 I C 0.212 176.339 176.117 0.017 0.000 1.238 123 I CA 1.508 62.821 61.300 0.020 0.000 1.376 123 I CB -0.713 37.297 38.000 0.018 0.000 1.470 123 I HN 0.547 nan 8.210 nan 0.000 0.547 124 K N 8.806 129.219 120.400 0.021 0.000 2.543 124 K HA 0.539 4.859 4.320 -0.000 0.000 0.255 124 K C -2.910 173.703 176.600 0.021 0.000 0.934 124 K CA -1.770 54.526 56.287 0.015 0.000 0.810 124 K CB 2.313 34.820 32.500 0.013 0.000 1.315 124 K HN 0.230 nan 8.250 nan 0.000 0.433 125 P HA 0.069 nan 4.420 nan 0.000 0.259 125 P C 0.012 177.328 177.300 0.026 0.000 1.211 125 P CA 0.872 63.978 63.100 0.010 0.000 0.810 125 P CB 0.177 31.867 31.700 -0.017 0.000 0.815 126 G N 2.320 111.158 108.800 0.063 0.000 2.455 126 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.169 126 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.169 126 G C -0.643 174.293 174.900 0.060 0.000 1.074 126 G CA -0.751 44.394 45.100 0.075 0.000 0.796 126 G HN 0.563 nan 8.290 nan 0.000 0.489 127 N N 0.191 118.935 118.700 0.073 0.000 2.519 127 N HA 0.393 5.133 4.740 -0.000 0.000 0.291 127 N C -0.225 175.328 175.510 0.072 0.000 1.107 127 N CA -0.360 52.728 53.050 0.064 0.000 0.904 127 N CB 1.579 40.095 38.487 0.049 0.000 1.500 127 N HN 0.113 nan 8.380 nan 0.000 0.510 128 T N 2.808 117.407 114.554 0.075 0.000 2.831 128 T HA 0.265 4.615 4.350 -0.000 0.000 0.291 128 T C 0.162 174.895 174.700 0.056 0.000 0.981 128 T CA 0.416 62.557 62.100 0.068 0.000 1.174 128 T CB -0.071 68.839 68.868 0.071 0.000 0.929 128 T HN 0.215 nan 8.240 nan 0.000 0.532 129 L N 6.257 127.510 121.223 0.051 0.000 2.526 129 L HA 0.376 4.716 4.340 -0.000 0.000 0.263 129 L C -2.379 174.512 176.870 0.034 0.000 0.943 129 L CA -2.298 52.566 54.840 0.040 0.000 0.859 129 L CB 3.214 45.297 42.059 0.040 0.000 1.313 129 L HN 0.376 nan 8.230 nan 0.000 0.406 130 P HA 0.167 nan 4.420 nan 0.000 0.276 130 P C 0.604 177.914 177.300 0.017 0.000 1.264 130 P CA -0.373 62.737 63.100 0.016 0.000 0.769 130 P CB 1.131 32.837 31.700 0.008 0.000 0.840 131 M N 2.536 122.147 119.600 0.018 0.000 2.252 131 M HA -0.255 4.225 4.480 -0.000 0.000 0.257 131 M C 2.141 178.449 176.300 0.014 0.000 1.077 131 M CA 1.984 57.296 55.300 0.021 0.000 1.066 131 M CB -0.619 31.995 32.600 0.023 0.000 1.380 131 M HN 0.276 nan 8.290 nan 0.000 0.412 132 R N 0.418 120.921 120.500 0.004 0.000 2.211 132 R HA -0.145 4.195 4.340 -0.000 0.000 0.240 132 R C 1.185 177.490 176.300 0.009 0.000 1.144 132 R CA 1.711 57.812 56.100 0.002 0.000 0.992 132 R CB -0.145 30.151 30.300 -0.007 0.000 0.869 132 R HN 0.398 nan 8.270 nan 0.000 0.462 133 N N -0.625 118.082 118.700 0.012 0.000 2.571 133 N HA 0.116 4.856 4.740 -0.000 0.000 0.195 133 N C 0.089 175.609 175.510 0.018 0.000 1.040 133 N CA 0.607 53.666 53.050 0.014 0.000 0.890 133 N CB -0.145 38.351 38.487 0.015 0.000 1.233 133 N HN 0.261 nan 8.380 nan 0.000 0.435 134 I N 0.321 120.904 120.570 0.022 0.000 2.948 134 I HA 0.187 4.357 4.170 -0.000 0.000 0.290 134 I C -2.009 174.122 176.117 0.024 0.000 1.226 134 I CA -1.339 59.976 61.300 0.026 0.000 1.413 134 I CB 0.083 38.103 38.000 0.033 0.000 1.352 134 I HN 0.018 nan 8.210 nan 0.000 0.597 135 P HA 0.123 nan 4.420 nan 0.000 0.323 135 P C -0.744 176.572 177.300 0.026 0.000 1.374 135 P CA -0.079 63.034 63.100 0.022 0.000 0.798 135 P CB 0.174 31.886 31.700 0.020 0.000 1.763 136 V N -3.207 116.722 119.914 0.025 0.000 3.155 136 V HA 0.580 4.700 4.120 -0.000 0.000 0.313 136 V C 0.957 177.069 176.094 0.030 0.000 1.162 136 V CA -0.099 62.219 62.300 0.029 0.000 1.048 136 V CB 0.623 32.462 31.823 0.027 0.000 1.092 136 V HN 0.829 nan 8.190 nan 0.000 0.447 137 G N 1.590 110.411 108.800 0.036 0.000 2.269 137 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.277 137 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.277 137 G C 0.335 175.257 174.900 0.036 0.000 1.008 137 G CA 0.690 45.812 45.100 0.037 0.000 0.774 137 G HN 0.752 nan 8.290 nan 0.000 0.511 138 S N -0.642 115.082 115.700 0.041 0.000 2.614 138 S HA 0.463 4.933 4.470 -0.000 0.000 0.265 138 S C 1.800 176.434 174.600 0.056 0.000 1.303 138 S CA 0.227 58.451 58.200 0.039 0.000 1.000 138 S CB 1.323 64.548 63.200 0.042 0.000 0.935 138 S HN 0.796 nan 8.310 nan 0.000 0.551 139 T N -1.187 113.392 114.554 0.042 0.000 3.055 139 T HA 0.114 4.464 4.350 -0.000 0.000 0.265 139 T C 1.073 175.841 174.700 0.114 0.000 1.111 139 T CA 0.382 62.518 62.100 0.061 0.000 1.118 139 T CB -0.800 68.057 68.868 -0.019 0.000 0.909 139 T HN 0.480 nan 8.240 nan 0.000 0.501 140 V N 0.801 120.774 119.914 0.098 0.000 0.691 140 V HA -0.313 3.807 4.120 -0.000 0.000 0.092 140 V C 0.816 177.032 176.094 0.202 0.000 0.768 140 V CA 1.639 64.017 62.300 0.131 0.000 3.097 140 V CB -1.525 30.374 31.823 0.126 0.000 0.180 140 V HN 0.984 nan 8.190 nan 0.000 0.062 141 H N -0.945 118.175 119.070 0.082 0.000 4.478 141 H HA 0.114 4.670 4.556 -0.000 0.000 0.299 141 H C 0.194 175.567 175.328 0.074 0.000 1.375 141 H CA -0.046 56.054 56.048 0.086 0.000 0.960 141 H CB -0.048 29.759 29.762 0.076 0.000 1.508 141 H HN 0.790 nan 8.280 nan 0.000 0.682 142 N N 2.425 121.081 118.700 -0.074 0.000 2.543 142 N HA 0.094 4.834 4.740 -0.000 0.000 0.289 142 N C -0.941 174.567 175.510 -0.002 0.000 1.223 142 N CA 0.171 53.154 53.050 -0.111 0.000 1.080 142 N CB -0.071 38.290 38.487 -0.211 0.000 1.450 142 N HN 0.326 nan 8.380 nan 0.000 0.501 143 V N 1.991 121.921 119.914 0.026 0.000 2.843 143 V HA 0.038 4.158 4.120 -0.000 0.000 0.305 143 V C 0.789 176.886 176.094 0.004 0.000 1.065 143 V CA -0.150 62.166 62.300 0.027 0.000 1.116 143 V CB 0.829 32.671 31.823 0.032 0.000 0.968 143 V HN 0.620 nan 8.190 nan 0.000 0.487 144 E N 3.735 123.939 120.200 0.008 0.000 2.133 144 E HA 0.292 4.642 4.350 -0.000 0.000 0.274 144 E C 0.640 177.233 176.600 -0.011 0.000 0.930 144 E CA -0.696 55.701 56.400 -0.004 0.000 0.770 144 E CB 1.056 30.761 29.700 0.008 0.000 1.104 144 E HN 0.600 nan 8.360 nan 0.000 0.403 145 M N 2.535 122.117 119.600 -0.029 0.000 3.231 145 M HA -0.159 4.321 4.480 -0.000 0.000 0.286 145 M C 0.857 177.143 176.300 -0.022 0.000 1.056 145 M CA 1.931 57.208 55.300 -0.038 0.000 1.066 145 M CB -0.964 31.593 32.600 -0.071 0.000 1.191 145 M HN 0.428 nan 8.290 nan 0.000 0.569 146 K N -0.366 120.017 120.400 -0.028 0.000 2.155 146 K HA 0.100 4.420 4.320 -0.000 0.000 0.237 146 K C -1.386 175.208 176.600 -0.010 0.000 1.040 146 K CA -1.359 54.921 56.287 -0.011 0.000 0.912 146 K CB -0.015 32.477 32.500 -0.012 0.000 1.137 146 K HN 0.069 nan 8.250 nan 0.000 0.498 147 P HA -0.174 nan 4.420 nan 0.000 0.214 147 P C 0.723 178.021 177.300 -0.004 0.000 1.163 147 P CA 1.837 64.928 63.100 -0.015 0.000 0.883 147 P CB 0.144 31.834 31.700 -0.016 0.000 0.788 148 G N -1.700 107.100 108.800 0.001 0.000 3.377 148 G HA2 0.072 4.032 3.960 -0.000 0.000 0.257 148 G HA3 0.072 4.032 3.960 -0.000 0.000 0.257 148 G C 1.314 176.220 174.900 0.011 0.000 1.038 148 G CA 0.014 45.118 45.100 0.007 0.000 0.809 148 G HN 0.140 nan 8.290 nan 0.000 0.526 149 K N 1.055 121.456 120.400 0.002 0.000 1.990 149 K HA 0.011 4.331 4.320 -0.000 0.000 0.225 149 K C 1.689 178.296 176.600 0.012 0.000 1.053 149 K CA 2.482 58.767 56.287 -0.003 0.000 0.982 149 K CB -0.434 32.053 32.500 -0.022 0.000 0.734 149 K HN 0.544 nan 8.250 nan 0.000 0.448 150 G N -2.572 106.238 108.800 0.016 0.000 3.771 150 G HA2 0.249 4.209 3.960 -0.000 0.000 0.221 150 G HA3 0.249 4.209 3.960 -0.000 0.000 0.221 150 G C 0.177 175.105 174.900 0.047 0.000 0.897 150 G CA 0.036 45.169 45.100 0.057 0.000 1.034 150 G HN 0.897 nan 8.290 nan 0.000 0.720 151 G N -0.374 108.427 108.800 0.001 0.000 3.177 151 G HA2 0.168 4.128 3.960 -0.000 0.000 0.682 151 G HA3 0.168 4.128 3.960 -0.000 0.000 0.682 151 G C -0.009 174.812 174.900 -0.131 0.000 1.002 151 G CA 0.458 45.543 45.100 -0.025 0.000 0.910 151 G HN 1.102 nan 8.290 nan 0.000 0.538 152 Q N 0.428 120.150 119.800 -0.130 0.000 1.983 152 Q HA 0.366 4.706 4.340 -0.000 0.000 0.204 152 Q C 0.529 176.453 176.000 -0.127 0.000 0.789 152 Q CA -0.186 55.505 55.803 -0.188 0.000 1.007 152 Q CB 0.985 29.620 28.738 -0.171 0.000 1.229 152 Q HN 0.622 nan 8.270 nan 0.000 0.431 153 L N -0.120 121.055 121.223 -0.081 0.000 2.342 153 L HA 0.807 5.147 4.340 -0.000 0.000 0.271 153 L C 0.351 177.209 176.870 -0.020 0.000 1.008 153 L CA -1.230 53.582 54.840 -0.046 0.000 0.818 153 L CB 1.606 43.651 42.059 -0.023 0.000 1.296 153 L HN 0.175 nan 8.230 nan 0.000 0.427 154 A N 1.738 124.554 122.820 -0.006 0.000 2.704 154 A HA -0.243 4.077 4.320 -0.000 0.000 0.299 154 A C 1.318 178.938 177.584 0.060 0.000 1.507 154 A CA 1.223 53.283 52.037 0.039 0.000 0.776 154 A CB -1.417 17.642 19.000 0.098 0.000 1.027 154 A HN 0.893 nan 8.150 nan 0.000 0.475 155 R N -0.214 120.292 120.500 0.009 0.000 2.310 155 R HA 0.176 4.516 4.340 -0.000 0.000 0.202 155 R C 1.194 177.524 176.300 0.050 0.000 0.933 155 R CA 0.841 56.956 56.100 0.025 0.000 1.054 155 R CB 0.164 30.435 30.300 -0.048 0.000 0.985 155 R HN 0.652 nan 8.270 nan 0.000 0.489 156 S N -0.697 115.025 115.700 0.037 0.000 2.730 156 S HA 0.655 5.125 4.470 -0.000 0.000 0.284 156 S C -0.098 174.531 174.600 0.049 0.000 1.153 156 S CA -0.716 57.496 58.200 0.019 0.000 0.995 156 S CB 1.167 64.366 63.200 -0.001 0.000 1.058 156 S HN 0.237 nan 8.310 nan 0.000 0.552 157 A N 0.417 123.243 122.820 0.009 0.000 2.366 157 A HA 0.540 4.860 4.320 -0.000 0.000 0.249 157 A C 1.550 179.188 177.584 0.089 0.000 1.084 157 A CA 0.274 52.338 52.037 0.045 0.000 0.794 157 A CB -1.188 17.812 19.000 0.001 0.000 1.034 157 A HN 2.123 nan 8.150 nan 0.000 0.491 158 G N 0.124 108.991 108.800 0.111 0.000 2.451 158 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.253 158 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.253 158 G C 0.965 175.984 174.900 0.198 0.000 1.033 158 G CA 1.753 46.940 45.100 0.144 0.000 0.633 158 G HN 2.310 nan 8.290 nan 0.000 0.537 159 T N -0.754 113.883 114.554 0.139 0.000 2.785 159 T HA 0.423 4.773 4.350 -0.000 0.000 0.341 159 T C -0.144 174.684 174.700 0.214 0.000 1.093 159 T CA 1.146 63.302 62.100 0.094 0.000 1.103 159 T CB 1.048 69.960 68.868 0.073 0.000 1.011 159 T HN 2.121 nan 8.240 nan 0.000 0.549 160 Y N -2.197 118.142 120.300 0.065 0.000 2.643 160 Y HA 0.534 5.084 4.550 -0.000 0.000 0.347 160 Y C -2.077 173.855 175.900 0.054 0.000 1.208 160 Y CA -1.740 56.394 58.100 0.058 0.000 1.245 160 Y CB 0.261 38.734 38.460 0.021 0.000 1.369 160 Y HN 0.602 nan 8.280 nan 0.000 0.487 161 V N 3.634 123.677 119.914 0.215 0.000 2.638 161 V HA 0.502 4.622 4.120 -0.000 0.000 0.306 161 V C -0.857 175.353 176.094 0.193 0.000 1.052 161 V CA -0.721 61.654 62.300 0.125 0.000 0.885 161 V CB 1.785 33.649 31.823 0.068 0.000 0.999 161 V HN 0.856 nan 8.190 nan 0.000 0.424 162 Q N 3.955 123.860 119.800 0.175 0.000 2.325 162 Q HA 0.499 4.839 4.340 -0.000 0.000 0.262 162 Q C -0.579 175.477 176.000 0.093 0.000 0.968 162 Q CA -0.734 55.154 55.803 0.142 0.000 0.877 162 Q CB 1.364 30.196 28.738 0.156 0.000 1.253 162 Q HN 0.643 nan 8.270 nan 0.000 0.448 163 I N 3.178 123.794 120.570 0.077 0.000 3.246 163 I HA -0.055 4.115 4.170 -0.000 0.000 0.280 163 I C 0.926 177.076 176.117 0.055 0.000 1.239 163 I CA 0.329 61.667 61.300 0.062 0.000 1.336 163 I CB 0.665 38.698 38.000 0.054 0.000 1.383 163 I HN 0.675 nan 8.210 nan 0.000 0.617 164 V N 0.407 120.351 119.914 0.049 0.000 3.474 164 V HA 0.384 4.504 4.120 -0.000 0.000 0.195 164 V C 0.161 176.278 176.094 0.038 0.000 1.431 164 V CA 0.281 62.607 62.300 0.043 0.000 1.268 164 V CB 0.233 32.082 31.823 0.043 0.000 1.195 164 V HN 0.821 nan 8.190 nan 0.000 0.542 165 A N 1.276 124.121 122.820 0.041 0.000 2.398 165 A HA 0.748 5.068 4.320 -0.000 0.000 0.301 165 A C -0.034 177.577 177.584 0.045 0.000 1.041 165 A CA -0.609 51.451 52.037 0.038 0.000 0.711 165 A CB 1.195 20.215 19.000 0.034 0.000 1.240 165 A HN 0.498 nan 8.150 nan 0.000 0.420 166 R N 1.708 122.232 120.500 0.040 0.000 2.694 166 R HA 0.220 4.560 4.340 -0.000 0.000 0.334 166 R C -0.473 175.855 176.300 0.047 0.000 1.143 166 R CA -0.501 55.625 56.100 0.043 0.000 1.073 166 R CB 0.009 30.328 30.300 0.032 0.000 1.366 166 R HN 0.541 nan 8.270 nan 0.000 0.577 167 D N 1.772 122.201 120.400 0.049 0.000 2.586 167 D HA 0.058 4.698 4.640 -0.000 0.000 0.234 167 D C 1.230 177.568 176.300 0.063 0.000 1.132 167 D CA 2.142 56.168 54.000 0.043 0.000 0.860 167 D CB 0.560 41.378 40.800 0.031 0.000 1.159 167 D HN 0.455 nan 8.370 nan 0.000 0.490 168 G N 3.501 112.331 108.800 0.050 0.000 2.611 168 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.301 168 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.301 168 G C 0.770 175.721 174.900 0.085 0.000 1.233 168 G CA 1.176 46.314 45.100 0.063 0.000 0.993 168 G HN 1.266 nan 8.290 nan 0.000 0.553 169 A N -1.118 121.789 122.820 0.145 0.000 2.423 169 A HA 0.647 4.967 4.320 -0.000 0.000 0.246 169 A C 0.036 177.653 177.584 0.056 0.000 1.278 169 A CA 0.500 52.599 52.037 0.103 0.000 0.903 169 A CB 0.157 19.221 19.000 0.105 0.000 0.997 169 A HN 0.729 nan 8.150 nan 0.000 0.510 170 Y N -1.011 119.280 120.300 -0.015 0.000 2.331 170 Y HA 0.487 5.037 4.550 -0.000 0.000 0.334 170 Y C -0.116 175.784 175.900 0.001 0.000 0.960 170 Y CA -0.944 57.148 58.100 -0.013 0.000 1.130 170 Y CB 1.871 40.297 38.460 -0.057 0.000 1.164 170 Y HN -0.100 nan 8.280 nan 0.000 0.458 171 V N 3.051 123.021 119.914 0.094 0.000 2.539 171 V HA 0.452 4.572 4.120 -0.000 0.000 0.292 171 V C -0.013 176.140 176.094 0.098 0.000 1.045 171 V CA -0.693 61.654 62.300 0.077 0.000 0.945 171 V CB 1.823 33.671 31.823 0.042 0.000 0.993 171 V HN 0.829 nan 8.190 nan 0.000 0.464 172 T N 4.999 119.602 114.554 0.082 0.000 2.770 172 T HA 0.712 5.062 4.350 -0.000 0.000 0.283 172 T C -0.607 174.132 174.700 0.066 0.000 0.988 172 T CA -0.636 61.512 62.100 0.079 0.000 0.957 172 T CB 0.897 69.804 68.868 0.065 0.000 0.930 172 T HN 0.483 nan 8.240 nan 0.000 0.443 173 L N 0.976 122.240 121.223 0.068 0.000 2.293 173 L HA 0.753 5.093 4.340 -0.000 0.000 0.264 173 L C -0.226 176.676 176.870 0.052 0.000 1.029 173 L CA -1.480 53.397 54.840 0.061 0.000 0.897 173 L CB 1.154 43.250 42.059 0.062 0.000 1.497 173 L HN 0.797 nan 8.230 nan 0.000 0.495 174 R N 0.834 121.363 120.500 0.048 0.000 2.468 174 R HA 0.612 4.952 4.340 -0.000 0.000 0.302 174 R C -1.052 175.246 176.300 -0.003 0.000 1.041 174 R CA -0.553 55.566 56.100 0.030 0.000 0.899 174 R CB 1.169 31.494 30.300 0.042 0.000 1.167 174 R HN 0.680 nan 8.270 nan 0.000 0.483 175 L N 3.146 124.357 121.223 -0.020 0.000 2.467 175 L HA 0.223 4.563 4.340 -0.000 0.000 0.270 175 L C 1.843 178.639 176.870 -0.123 0.000 1.205 175 L CA -0.538 54.264 54.840 -0.062 0.000 0.828 175 L CB 0.420 42.455 42.059 -0.040 0.000 1.101 175 L HN 0.495 nan 8.230 nan 0.000 0.479 176 R N 1.150 121.523 120.500 -0.212 0.000 2.249 176 R HA -0.123 4.217 4.340 -0.000 0.000 0.230 176 R C 1.932 178.149 176.300 -0.139 0.000 1.121 176 R CA 1.386 57.313 56.100 -0.288 0.000 0.997 176 R CB -0.390 29.711 30.300 -0.332 0.000 0.867 176 R HN 0.875 nan 8.270 nan 0.000 0.465 177 S N -1.265 114.383 115.700 -0.087 0.000 2.660 177 S HA 0.044 4.514 4.470 -0.000 0.000 0.223 177 S C 1.249 175.831 174.600 -0.030 0.000 0.963 177 S CA 0.605 58.777 58.200 -0.046 0.000 0.932 177 S CB 0.040 63.220 63.200 -0.032 0.000 0.775 177 S HN 0.442 nan 8.310 nan 0.000 0.531 178 G N 0.819 109.597 108.800 -0.036 0.000 2.168 178 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.257 178 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.257 178 G C -0.211 174.689 174.900 -0.001 0.000 0.997 178 G CA 0.509 45.602 45.100 -0.012 0.000 0.708 178 G HN 0.802 nan 8.290 nan 0.000 0.520 179 E N -0.444 119.754 120.200 -0.004 0.000 2.191 179 E HA 0.637 4.987 4.350 -0.000 0.000 0.278 179 E C 0.109 176.719 176.600 0.017 0.000 0.972 179 E CA -1.153 55.252 56.400 0.008 0.000 0.804 179 E CB 0.420 30.124 29.700 0.006 0.000 1.110 179 E HN 0.049 nan 8.360 nan 0.000 0.394 180 M N 4.031 123.647 119.600 0.027 0.000 2.108 180 M HA 0.272 4.752 4.480 -0.000 0.000 0.347 180 M C -0.332 176.000 176.300 0.052 0.000 1.326 180 M CA 0.058 55.380 55.300 0.037 0.000 1.126 180 M CB 0.587 33.207 32.600 0.035 0.000 1.606 180 M HN 0.286 nan 8.290 nan 0.000 0.462 181 R N 2.772 123.310 120.500 0.063 0.000 2.711 181 R HA 0.561 4.901 4.340 -0.000 0.000 0.284 181 R C -0.870 175.506 176.300 0.126 0.000 0.968 181 R CA -0.584 55.573 56.100 0.095 0.000 0.924 181 R CB 1.745 32.090 30.300 0.076 0.000 1.162 181 R HN 0.607 nan 8.270 nan 0.000 0.465 182 K N 1.293 121.810 120.400 0.195 0.000 2.164 182 K HA 0.483 4.803 4.320 -0.000 0.000 0.258 182 K C -0.885 175.926 176.600 0.352 0.000 0.951 182 K CA -0.672 55.755 56.287 0.233 0.000 0.844 182 K CB 2.354 34.966 32.500 0.186 0.000 1.099 182 K HN 0.222 nan 8.250 nan 0.000 0.435 183 V N 1.605 121.680 119.914 0.268 0.000 3.126 183 V HA 0.140 4.260 4.120 -0.000 0.000 0.314 183 V C 0.435 176.496 176.094 -0.054 0.000 1.138 183 V CA -0.440 61.977 62.300 0.194 0.000 1.034 183 V CB 2.004 33.878 31.823 0.084 0.000 1.075 183 V HN 0.857 nan 8.190 nan 0.000 0.442 184 E N 1.958 122.021 120.200 -0.229 0.000 2.510 184 E HA -0.005 4.345 4.350 -0.000 0.000 0.202 184 E C 1.501 177.832 176.600 -0.449 0.000 1.072 184 E CA 0.840 56.834 56.400 -0.677 0.000 0.883 184 E CB -0.007 29.485 29.700 -0.346 0.000 0.818 184 E HN 0.981 nan 8.360 nan 0.000 0.548 185 A N 1.376 124.065 122.820 -0.218 0.000 1.692 185 A HA -0.310 4.010 4.320 -0.000 0.000 0.227 185 A C 1.274 178.811 177.584 -0.078 0.000 0.391 185 A CA 1.887 53.861 52.037 -0.106 0.000 1.099 185 A CB -1.589 17.355 19.000 -0.094 0.000 1.456 185 A HN 0.382 nan 8.150 nan 0.000 0.714 186 D N 0.733 121.070 120.400 -0.106 0.000 2.826 186 D HA 0.341 4.981 4.640 -0.000 0.000 0.247 186 D C -0.427 175.846 176.300 -0.045 0.000 1.238 186 D CA 0.623 54.586 54.000 -0.062 0.000 0.894 186 D CB -1.065 39.696 40.800 -0.065 0.000 1.100 186 D HN 0.587 nan 8.370 nan 0.000 0.453 187 C N 0.398 119.677 119.300 -0.035 0.000 2.456 187 C HA 0.548 5.008 4.460 -0.000 0.000 0.325 187 C C 0.604 175.596 174.990 0.003 0.000 1.217 187 C CA -1.199 57.809 59.018 -0.016 0.000 1.687 187 C CB 1.396 29.126 27.740 -0.017 0.000 2.270 187 C HN 0.295 nan 8.230 nan 0.000 0.499 188 R N 1.690 122.197 120.500 0.012 0.000 2.583 188 R HA 0.695 5.035 4.340 -0.000 0.000 0.268 188 R C -0.141 176.178 176.300 0.032 0.000 1.101 188 R CA -0.362 55.753 56.100 0.025 0.000 1.180 188 R CB 0.250 30.567 30.300 0.029 0.000 1.128 188 R HN 0.854 nan 8.270 nan 0.000 0.568 189 A N 0.512 123.359 122.820 0.044 0.000 2.942 189 A HA 0.161 4.481 4.320 -0.000 0.000 0.229 189 A C 0.472 178.102 177.584 0.076 0.000 1.326 189 A CA -0.181 51.887 52.037 0.052 0.000 1.355 189 A CB -1.009 18.024 19.000 0.056 0.000 1.231 189 A HN 1.024 nan 8.150 nan 0.000 0.851 190 T N -0.726 113.870 114.554 0.070 0.000 2.069 190 T HA -0.205 4.145 4.350 -0.000 0.000 0.077 190 T C 0.532 175.318 174.700 0.143 0.000 1.712 190 T CA 1.629 63.790 62.100 0.102 0.000 0.674 190 T CB -0.810 68.112 68.868 0.092 0.000 0.762 190 T HN 1.866 nan 8.240 nan 0.000 0.384 191 L N -0.692 120.669 121.223 0.229 0.000 3.133 191 L HA 0.558 4.898 4.340 -0.000 0.000 0.280 191 L C 0.305 177.241 176.870 0.109 0.000 1.009 191 L CA -0.241 54.699 54.840 0.167 0.000 0.982 191 L CB 1.234 43.348 42.059 0.093 0.000 1.530 191 L HN 2.099 nan 8.230 nan 0.000 0.394 192 G N 1.768 110.571 108.800 0.005 0.000 2.801 192 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.686 192 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.686 192 G C -0.775 173.943 174.900 -0.304 0.000 1.507 192 G CA -0.256 44.777 45.100 -0.112 0.000 0.980 192 G HN 0.685 nan 8.290 nan 0.000 0.589 193 E N -0.665 119.401 120.200 -0.224 0.000 2.413 193 E HA 0.347 4.697 4.350 -0.000 0.000 0.263 193 E C 1.049 177.411 176.600 -0.396 0.000 1.015 193 E CA -0.083 56.194 56.400 -0.204 0.000 0.916 193 E CB 1.213 30.851 29.700 -0.104 0.000 0.947 193 E HN 1.078 nan 8.360 nan 0.000 0.440 194 V N 3.244 122.977 119.914 -0.302 0.000 2.763 194 V HA 0.210 4.330 4.120 -0.000 0.000 0.306 194 V C 0.994 177.087 176.094 -0.003 0.000 1.059 194 V CA 0.678 62.930 62.300 -0.079 0.000 1.138 194 V CB 0.552 32.549 31.823 0.291 0.000 0.940 194 V HN 0.732 nan 8.190 nan 0.000 0.489 195 G N 4.424 113.249 108.800 0.042 0.000 2.661 195 G HA2 0.179 4.139 3.960 -0.000 0.000 0.272 195 G HA3 0.179 4.139 3.960 -0.000 0.000 0.272 195 G C 0.576 175.511 174.900 0.057 0.000 1.296 195 G CA 0.689 45.812 45.100 0.040 0.000 0.998 195 G HN 1.459 nan 8.290 nan 0.000 0.553 196 N N -1.726 117.009 118.700 0.058 0.000 3.489 196 N HA -0.337 4.403 4.740 -0.000 0.000 0.206 196 N C 1.806 177.368 175.510 0.087 0.000 0.368 196 N CA 4.447 57.544 53.050 0.078 0.000 2.164 196 N CB -1.418 37.121 38.487 0.087 0.000 1.440 196 N HN 2.191 nan 8.380 nan 0.000 0.372 197 A N -1.036 121.848 122.820 0.107 0.000 3.292 197 A HA -0.373 3.947 4.320 -0.000 0.000 0.241 197 A C 1.273 178.931 177.584 0.123 0.000 0.569 197 A CA 3.054 55.159 52.037 0.114 0.000 1.149 197 A CB -2.653 16.398 19.000 0.085 0.000 1.321 197 A HN 1.132 nan 8.150 nan 0.000 0.679 198 E N -0.257 120.007 120.200 0.106 0.000 2.516 198 E HA -0.040 4.310 4.350 -0.000 0.000 0.199 198 E C 1.285 177.944 176.600 0.099 0.000 1.069 198 E CA 0.965 57.415 56.400 0.084 0.000 0.876 198 E CB -0.464 29.273 29.700 0.062 0.000 0.843 198 E HN 0.944 nan 8.360 nan 0.000 0.530 199 H N 2.535 121.636 119.070 0.052 0.000 2.353 199 H HA -0.122 4.434 4.556 -0.000 0.000 0.300 199 H C 1.934 177.292 175.328 0.050 0.000 1.090 199 H CA 2.188 58.269 56.048 0.056 0.000 1.327 199 H CB -0.203 29.595 29.762 0.060 0.000 1.383 199 H HN 0.395 nan 8.280 nan 0.000 0.508 200 M N -0.357 119.248 119.600 0.008 0.000 2.804 200 M HA 0.048 4.528 4.480 -0.000 0.000 0.208 200 M C 0.010 176.273 176.300 -0.061 0.000 1.109 200 M CA 0.788 56.062 55.300 -0.043 0.000 1.029 200 M CB 0.308 32.943 32.600 0.058 0.000 1.806 200 M HN 0.184 nan 8.290 nan 0.000 0.491 201 L N 0.039 121.206 121.223 -0.092 0.000 3.184 201 L HA 0.416 4.756 4.340 -0.000 0.000 0.283 201 L C 1.116 177.947 176.870 -0.065 0.000 1.218 201 L CA 0.181 54.990 54.840 -0.051 0.000 1.028 201 L CB -0.230 41.820 42.059 -0.015 0.000 1.400 201 L HN 0.458 nan 8.230 nan 0.000 0.591 202 R N -0.734 119.688 120.500 -0.130 0.000 2.964 202 R HA 0.029 4.369 4.340 -0.000 0.000 0.135 202 R C 1.111 177.384 176.300 -0.046 0.000 0.647 202 R CA 1.547 57.589 56.100 -0.097 0.000 1.585 202 R CB 0.340 30.547 30.300 -0.155 0.000 0.525 202 R HN -0.007 nan 8.270 nan 0.000 0.579 203 V N -2.740 117.156 119.914 -0.030 0.000 4.124 203 V HA -0.108 4.012 4.120 -0.000 0.000 0.380 203 V C 0.112 176.200 176.094 -0.010 0.000 1.943 203 V CA 0.975 63.269 62.300 -0.010 0.000 1.672 203 V CB -0.740 31.092 31.823 0.016 0.000 0.986 203 V HN 0.685 nan 8.190 nan 0.000 0.330 204 L N 0.556 121.778 121.223 -0.002 0.000 3.572 204 L HA -0.208 4.132 4.340 -0.000 0.000 0.053 204 L C 1.947 178.814 176.870 -0.005 0.000 4.349 204 L CA 3.397 58.230 54.840 -0.011 0.000 0.629 204 L CB -2.120 39.900 42.059 -0.064 0.000 3.504 204 L HN 1.620 nan 8.230 nan 0.000 0.812 205 G N -1.070 107.711 108.800 -0.031 0.000 3.349 205 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.202 205 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.202 205 G C -0.018 174.825 174.900 -0.095 0.000 1.588 205 G CA 0.312 45.400 45.100 -0.020 0.000 1.198 205 G HN 0.785 nan 8.290 nan 0.000 0.588 206 K N 0.616 120.954 120.400 -0.103 0.000 2.203 206 K HA 0.871 5.191 4.320 -0.000 0.000 0.251 206 K C 1.293 177.757 176.600 -0.227 0.000 0.944 206 K CA -0.008 56.194 56.287 -0.141 0.000 0.829 206 K CB 2.302 34.744 32.500 -0.097 0.000 1.125 206 K HN 0.841 nan 8.250 nan 0.000 0.430 207 A N 2.878 125.574 122.820 -0.207 0.000 1.940 207 A HA -0.252 4.068 4.320 -0.000 0.000 0.221 207 A C 2.159 179.508 177.584 -0.391 0.000 1.190 207 A CA 2.517 54.412 52.037 -0.237 0.000 0.647 207 A CB -1.817 17.082 19.000 -0.168 0.000 0.821 207 A HN 1.061 nan 8.150 nan 0.000 0.457 208 G N -0.478 108.043 108.800 -0.464 0.000 2.703 208 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.222 208 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.222 208 G C 1.818 175.680 174.900 -1.730 0.000 1.183 208 G CA 2.799 47.376 45.100 -0.872 0.000 0.775 208 G HN 1.174 nan 8.290 nan 0.000 0.615 209 A N 1.246 123.106 122.820 -1.599 0.000 1.848 209 A HA 0.054 4.374 4.320 -0.000 0.000 0.217 209 A C 2.957 180.051 177.584 -0.816 0.000 1.220 209 A CA 3.418 54.670 52.037 -1.309 0.000 0.645 209 A CB -1.382 17.386 19.000 -0.386 0.000 0.842 209 A HN 1.383 nan 8.150 nan 0.000 0.451 210 A N -1.305 121.261 122.820 -0.422 0.000 1.971 210 A HA -0.268 4.052 4.320 -0.000 0.000 0.222 210 A C 2.236 179.699 177.584 -0.201 0.000 1.182 210 A CA 2.180 54.084 52.037 -0.222 0.000 0.649 210 A CB -0.560 18.339 19.000 -0.168 0.000 0.818 210 A HN 0.468 nan 8.150 nan 0.000 0.458 211 R N -0.789 119.533 120.500 -0.295 0.000 2.075 211 R HA -0.173 4.167 4.340 -0.000 0.000 0.230 211 R C 1.834 178.133 176.300 -0.002 0.000 1.140 211 R CA 1.648 57.658 56.100 -0.149 0.000 0.928 211 R CB -1.374 28.835 30.300 -0.152 0.000 0.834 211 R HN 0.957 nan 8.270 nan 0.000 0.429 212 W N 0.679 122.004 121.300 0.042 0.000 3.316 212 W HA 0.195 4.855 4.660 -0.000 0.000 0.258 212 W C 0.945 177.513 176.519 0.081 0.000 1.330 212 W CA -0.524 56.860 57.345 0.065 0.000 1.595 212 W CB -0.655 28.849 29.460 0.073 0.000 1.088 212 W HN -0.049 nan 8.180 nan 0.000 0.734 213 R N 0.231 120.884 120.500 0.254 0.000 2.362 213 R HA 0.284 4.624 4.340 -0.000 0.000 0.227 213 R C 1.839 178.232 176.300 0.155 0.000 0.905 213 R CA 0.695 56.932 56.100 0.229 0.000 1.067 213 R CB 0.065 30.436 30.300 0.118 0.000 1.078 213 R HN 0.334 nan 8.270 nan 0.000 0.516 214 G N 0.103 108.983 108.800 0.134 0.000 2.234 214 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.235 214 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.235 214 G C -0.017 174.925 174.900 0.071 0.000 0.997 214 G CA 0.061 45.221 45.100 0.101 0.000 0.623 214 G HN 0.124 nan 8.290 nan 0.000 0.514 215 V N 3.745 123.690 119.914 0.051 0.000 2.389 215 V HA 0.422 4.542 4.120 -0.000 0.000 0.264 215 V C 1.130 177.224 176.094 0.000 0.000 1.049 215 V CA -0.549 61.770 62.300 0.032 0.000 0.932 215 V CB 0.949 32.779 31.823 0.012 0.000 1.011 215 V HN 0.335 nan 8.190 nan 0.000 0.475 216 R N 5.850 126.361 120.500 0.018 0.000 2.637 216 R HA 0.383 4.723 4.340 -0.000 0.000 0.269 216 R C -2.055 174.196 176.300 -0.082 0.000 1.089 216 R CA -1.512 54.584 56.100 -0.008 0.000 1.177 216 R CB 0.706 31.027 30.300 0.035 0.000 1.091 216 R HN 0.468 nan 8.270 nan 0.000 0.540 217 P HA 0.077 nan 4.420 nan 0.000 0.271 217 P C -0.672 176.501 177.300 -0.212 0.000 1.244 217 P CA -0.041 62.976 63.100 -0.138 0.000 0.793 217 P CB 0.542 32.190 31.700 -0.087 0.000 0.984 218 T N 0.040 114.446 114.554 -0.246 0.000 2.861 218 T HA 0.368 4.718 4.350 -0.000 0.000 0.287 218 T C -0.381 174.260 174.700 -0.098 0.000 1.003 218 T CA -0.485 61.459 62.100 -0.259 0.000 0.977 218 T CB 1.255 69.858 68.868 -0.442 0.000 0.996 218 T HN 0.104 nan 8.240 nan 0.000 0.448 219 V N 3.848 123.745 119.914 -0.029 0.000 2.394 219 V HA 0.437 4.557 4.120 -0.000 0.000 0.282 219 V C 0.544 176.610 176.094 -0.047 0.000 1.031 219 V CA -1.054 61.225 62.300 -0.034 0.000 0.881 219 V CB 1.045 32.855 31.823 -0.023 0.000 0.982 219 V HN 0.732 nan 8.190 nan 0.000 0.451 220 R N 2.569 123.028 120.500 -0.069 0.000 2.679 220 R HA 0.371 4.711 4.340 -0.000 0.000 0.269 220 R C 1.500 177.670 176.300 -0.216 0.000 1.076 220 R CA 0.385 56.426 56.100 -0.098 0.000 1.160 220 R CB 0.323 30.587 30.300 -0.060 0.000 1.054 220 R HN 0.871 nan 8.270 nan 0.000 0.507 221 G N -0.271 108.313 108.800 -0.360 0.000 2.616 221 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.215 221 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.215 221 G C 0.830 175.510 174.900 -0.367 0.000 1.284 221 G CA 0.699 45.339 45.100 -0.767 0.000 0.823 221 G HN 0.572 nan 8.290 nan 0.000 0.569 222 T N 0.791 115.200 114.554 -0.242 0.000 4.210 222 T HA 0.383 4.733 4.350 -0.000 0.000 0.247 222 T C 1.022 175.642 174.700 -0.133 0.000 0.883 222 T CA 1.100 63.061 62.100 -0.231 0.000 0.927 222 T CB -0.675 68.008 68.868 -0.308 0.000 1.271 222 T HN 0.481 nan 8.240 nan 0.000 0.692 223 A N 1.687 124.431 122.820 -0.126 0.000 2.480 223 A HA 0.452 4.772 4.320 -0.000 0.000 0.191 223 A C 0.538 178.078 177.584 -0.073 0.000 1.503 223 A CA -0.343 51.644 52.037 -0.084 0.000 1.110 223 A CB 0.376 19.332 19.000 -0.074 0.000 1.401 223 A HN 0.677 nan 8.150 nan 0.000 0.533 224 M N -0.616 118.933 119.600 -0.086 0.000 2.705 224 M HA 0.602 5.082 4.480 -0.000 0.000 0.311 224 M C -0.696 175.577 176.300 -0.044 0.000 1.214 224 M CA -0.948 54.318 55.300 -0.057 0.000 0.920 224 M CB 0.327 32.896 32.600 -0.051 0.000 1.687 224 M HN -0.030 nan 8.290 nan 0.000 0.481 225 N N 1.631 120.313 118.700 -0.029 0.000 2.395 225 N HA 0.126 4.866 4.740 -0.000 0.000 0.246 225 N C -2.033 173.468 175.510 -0.016 0.000 1.246 225 N CA -0.837 52.199 53.050 -0.023 0.000 0.879 225 N CB 0.185 38.661 38.487 -0.018 0.000 1.098 225 N HN 0.444 nan 8.380 nan 0.000 0.444 226 P HA -0.228 nan 4.420 nan 0.000 0.214 226 P C 1.340 178.629 177.300 -0.018 0.000 1.169 226 P CA 1.383 64.477 63.100 -0.011 0.000 0.908 226 P CB -0.012 31.680 31.700 -0.012 0.000 0.791 227 V N -2.157 117.745 119.914 -0.019 0.000 2.764 227 V HA -0.257 3.863 4.120 -0.000 0.000 0.261 227 V C 1.345 177.418 176.094 -0.036 0.000 1.108 227 V CA 2.433 64.719 62.300 -0.023 0.000 1.129 227 V CB -1.260 30.553 31.823 -0.016 0.000 0.701 227 V HN 0.072 nan 8.190 nan 0.000 0.495 228 D N -1.518 118.862 120.400 -0.033 0.000 2.490 228 D HA 0.132 4.772 4.640 -0.000 0.000 0.244 228 D C 0.753 177.007 176.300 -0.076 0.000 0.979 228 D CA 0.888 54.861 54.000 -0.045 0.000 0.924 228 D CB 0.100 40.887 40.800 -0.021 0.000 1.075 228 D HN 0.645 nan 8.370 nan 0.000 0.488 229 H N -0.196 118.780 119.070 -0.157 0.000 2.717 229 H HA 0.217 4.773 4.556 -0.000 0.000 0.366 229 H C -2.127 173.094 175.328 -0.178 0.000 1.132 229 H CA -1.758 54.156 56.048 -0.223 0.000 1.180 229 H CB 2.852 32.476 29.762 -0.230 0.000 1.678 229 H HN -0.330 nan 8.280 nan 0.000 0.537 230 P HA -0.105 nan 4.420 nan 0.000 0.220 230 P C 0.198 177.633 177.300 0.224 0.000 1.144 230 P CA 1.408 64.492 63.100 -0.027 0.000 0.800 230 P CB -0.041 31.567 31.700 -0.154 0.000 0.772 231 H N -1.850 117.376 119.070 0.260 0.000 2.610 231 H HA 0.199 4.755 4.556 -0.000 0.000 0.302 231 H C 1.958 177.163 175.328 -0.205 0.000 1.063 231 H CA -0.332 55.613 56.048 -0.172 0.000 1.159 231 H CB -0.319 29.175 29.762 -0.447 0.000 1.427 231 H HN 0.134 nan 8.280 nan 0.000 0.553 232 G N 1.303 110.118 108.800 0.024 0.000 2.656 232 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.223 232 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.223 232 G C 1.631 176.489 174.900 -0.071 0.000 1.130 232 G CA 1.059 46.144 45.100 -0.025 0.000 0.758 232 G HN 0.671 nan 8.290 nan 0.000 0.608 233 G N 0.199 108.937 108.800 -0.104 0.000 2.723 233 G HA2 0.124 4.084 3.960 -0.000 0.000 0.356 233 G HA3 0.124 4.084 3.960 -0.000 0.000 0.356 233 G C 1.512 176.375 174.900 -0.061 0.000 1.164 233 G CA 2.046 47.080 45.100 -0.111 0.000 0.939 233 G HN 2.407 nan 8.290 nan 0.000 0.570 234 G N -0.754 108.011 108.800 -0.058 0.000 2.801 234 G HA2 0.366 4.326 3.960 -0.000 0.000 0.686 234 G HA3 0.366 4.326 3.960 -0.000 0.000 0.686 234 G C 0.124 175.008 174.900 -0.026 0.000 1.507 234 G CA 1.413 46.490 45.100 -0.038 0.000 0.980 234 G HN 2.692 nan 8.290 nan 0.000 0.589 235 E N -0.955 119.233 120.200 -0.020 0.000 4.220 235 E HA 0.323 4.673 4.350 -0.000 0.000 0.160 235 E C 1.133 177.726 176.600 -0.011 0.000 1.630 235 E CA 2.695 59.087 56.400 -0.014 0.000 0.960 235 E CB -1.204 28.489 29.700 -0.011 0.000 1.061 235 E HN 2.786 nan 8.360 nan 0.000 0.360 236 G N 4.018 112.812 108.800 -0.010 0.000 2.324 236 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.292 236 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.292 236 G C 0.796 175.694 174.900 -0.004 0.000 1.079 236 G CA 0.750 45.846 45.100 -0.006 0.000 1.026 236 G HN 0.758 nan 8.290 nan 0.000 0.506 237 R N -0.735 119.760 120.500 -0.009 0.000 3.864 237 R HA -0.332 4.008 4.340 -0.000 0.000 0.295 237 R C 1.118 177.416 176.300 -0.004 0.000 0.444 237 R CA 1.959 58.056 56.100 -0.005 0.000 1.092 237 R CB -1.944 28.363 30.300 0.011 0.000 0.912 237 R HN 1.632 nan 8.270 nan 0.000 0.587 238 N N -1.130 117.584 118.700 0.025 0.000 5.901 238 N HA -0.200 4.540 4.740 -0.000 0.000 0.387 238 N C 0.056 175.622 175.510 0.094 0.000 1.106 238 N CA 1.437 54.514 53.050 0.045 0.000 2.316 238 N CB -0.852 37.642 38.487 0.013 0.000 0.641 238 N HN 0.462 nan 8.380 nan 0.000 0.638 239 F N -1.108 118.801 119.950 -0.068 0.000 1.896 239 F HA 0.366 4.893 4.527 -0.000 0.000 0.233 239 F C 1.713 177.457 175.800 -0.094 0.000 1.283 239 F CA 2.450 60.385 58.000 -0.108 0.000 1.187 239 F CB -0.748 38.167 39.000 -0.141 0.000 2.094 239 F HN 0.853 nan 8.300 nan 0.000 0.104 240 G N 2.232 111.236 108.800 0.340 0.000 2.623 240 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.241 240 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.241 240 G C 0.648 175.654 174.900 0.176 0.000 1.114 240 G CA 0.884 46.069 45.100 0.142 0.000 0.682 240 G HN 0.590 nan 8.290 nan 0.000 0.524 241 K N 0.349 120.955 120.400 0.344 0.000 2.229 241 K HA 0.368 4.688 4.320 -0.000 0.000 0.250 241 K C 0.013 176.803 176.600 0.317 0.000 1.016 241 K CA 0.047 56.515 56.287 0.301 0.000 0.866 241 K CB 0.107 32.703 32.500 0.160 0.000 1.028 241 K HN 0.482 nan 8.250 nan 0.000 0.514 242 H N 0.451 119.663 119.070 0.236 0.000 2.517 242 H HA 0.195 4.751 4.556 -0.000 0.000 0.317 242 H C -2.287 173.228 175.328 0.313 0.000 1.080 242 H CA -1.985 54.178 56.048 0.191 0.000 1.301 242 H CB 0.793 30.630 29.762 0.125 0.000 1.425 242 H HN 0.259 nan 8.280 nan 0.000 0.471 243 P HA -0.056 nan 4.420 nan 0.000 0.254 243 P C -0.996 176.555 177.300 0.419 0.000 1.186 243 P CA 0.306 63.675 63.100 0.449 0.000 0.868 243 P CB 0.008 31.836 31.700 0.214 0.000 0.856 244 V N 0.834 121.055 119.914 0.512 0.000 2.925 244 V HA 0.700 4.820 4.120 -0.000 0.000 0.311 244 V C 0.320 176.460 176.094 0.076 0.000 1.104 244 V CA -0.953 61.493 62.300 0.243 0.000 0.954 244 V CB 1.560 33.501 31.823 0.196 0.000 1.022 244 V HN 0.461 nan 8.190 nan 0.000 0.427 245 T N 0.541 115.132 114.554 0.063 0.000 2.724 245 T HA 0.237 4.587 4.350 -0.000 0.000 0.324 245 T C -1.635 172.891 174.700 -0.291 0.000 1.071 245 T CA -0.256 61.843 62.100 -0.001 0.000 1.061 245 T CB 0.248 69.225 68.868 0.182 0.000 0.990 245 T HN 0.706 nan 8.240 nan 0.000 0.543 246 P HA 0.085 nan 4.420 nan 0.000 0.278 246 P C -0.535 175.969 177.300 -1.326 0.000 1.366 246 P CA 0.625 62.923 63.100 -1.337 0.000 0.750 246 P CB -0.289 30.464 31.700 -1.580 0.000 1.271 247 W N -0.646 120.534 121.300 -0.200 0.000 1.023 247 W HA 0.339 4.999 4.660 -0.000 0.000 0.305 247 W C 0.314 176.789 176.519 -0.075 0.000 0.850 247 W CA -0.746 56.527 57.345 -0.120 0.000 1.790 247 W CB -0.222 29.186 29.460 -0.088 0.000 1.654 247 W HN -0.019 nan 8.180 nan 0.000 0.495 248 G N 2.114 110.938 108.800 0.040 0.000 2.195 248 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.256 248 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.256 248 G C -0.548 174.407 174.900 0.090 0.000 0.817 248 G CA 0.785 45.923 45.100 0.063 0.000 1.235 248 G HN 0.647 nan 8.290 nan 0.000 0.358 249 V N 0.423 120.398 119.914 0.102 0.000 2.716 249 V HA 0.401 4.521 4.120 -0.000 0.000 0.284 249 V C 0.204 176.367 176.094 0.116 0.000 1.129 249 V CA -1.007 61.352 62.300 0.099 0.000 0.926 249 V CB 1.258 33.144 31.823 0.105 0.000 1.051 249 V HN 1.005 nan 8.190 nan 0.000 0.458 250 Q N 1.543 121.411 119.800 0.114 0.000 2.841 250 Q HA -0.074 4.266 4.340 -0.000 0.000 0.330 250 Q C 0.414 176.486 176.000 0.121 0.000 1.136 250 Q CA 1.194 57.080 55.803 0.137 0.000 1.129 250 Q CB -0.254 28.554 28.738 0.116 0.000 0.992 250 Q HN 0.844 nan 8.270 nan 0.000 0.411 251 T N 2.516 117.155 114.554 0.142 0.000 3.584 251 T HA 0.034 4.384 4.350 -0.000 0.000 0.252 251 T C 0.538 175.297 174.700 0.098 0.000 1.103 251 T CA 0.405 62.577 62.100 0.121 0.000 0.977 251 T CB 0.002 68.954 68.868 0.141 0.000 1.044 251 T HN 0.382 nan 8.240 nan 0.000 0.589 252 K N 0.553 121.006 120.400 0.088 0.000 2.418 252 K HA 0.388 4.708 4.320 -0.000 0.000 0.208 252 K C 1.657 178.289 176.600 0.054 0.000 1.261 252 K CA 0.436 56.763 56.287 0.067 0.000 0.874 252 K CB -0.398 32.141 32.500 0.064 0.000 1.451 252 K HN 0.271 nan 8.250 nan 0.000 0.466 253 G N 0.685 109.518 108.800 0.056 0.000 2.829 253 G HA2 0.259 4.219 3.960 -0.000 0.000 0.173 253 G HA3 0.259 4.219 3.960 -0.000 0.000 0.173 253 G C -1.014 173.910 174.900 0.040 0.000 1.476 253 G CA -0.394 44.732 45.100 0.043 0.000 1.072 253 G HN 0.057 nan 8.290 nan 0.000 0.577 254 K N -0.934 119.486 120.400 0.032 0.000 5.891 254 K HA -0.138 4.182 4.320 -0.000 0.000 0.634 254 K C 0.808 177.422 176.600 0.024 0.000 1.783 254 K CA 0.415 56.718 56.287 0.027 0.000 1.472 254 K CB -0.289 32.230 32.500 0.031 0.000 1.821 254 K HN 0.528 nan 8.250 nan 0.000 0.303 255 K N 1.332 121.742 120.400 0.017 0.000 2.211 255 K HA -0.129 4.191 4.320 -0.000 0.000 0.203 255 K C 1.552 178.158 176.600 0.010 0.000 1.050 255 K CA 1.792 58.087 56.287 0.013 0.000 0.945 255 K CB -0.076 32.430 32.500 0.010 0.000 0.732 255 K HN 0.934 nan 8.250 nan 0.000 0.451 256 T N -2.843 111.716 114.554 0.008 0.000 10.732 256 T HA -0.367 3.983 4.350 -0.000 0.000 0.396 256 T C 0.414 175.111 174.700 -0.006 0.000 1.605 256 T CA 1.366 63.467 62.100 0.001 0.000 2.571 256 T CB -1.541 67.328 68.868 0.002 0.000 2.779 256 T HN 0.417 nan 8.240 nan 0.000 1.025 257 R N 1.781 122.279 120.500 -0.003 0.000 2.458 257 R HA 0.400 4.740 4.340 -0.000 0.000 0.303 257 R C -0.145 176.151 176.300 -0.006 0.000 1.013 257 R CA 0.987 57.083 56.100 -0.007 0.000 1.026 257 R CB -0.067 30.231 30.300 -0.003 0.000 0.948 257 R HN 0.398 nan 8.270 nan 0.000 0.417 258 S N 3.819 119.512 115.700 -0.011 0.000 2.606 258 S HA 0.069 4.539 4.470 -0.000 0.000 0.156 258 S C 0.113 174.706 174.600 -0.012 0.000 1.308 258 S CA -0.757 57.438 58.200 -0.009 0.000 1.228 258 S CB 0.001 63.194 63.200 -0.011 0.000 1.568 258 S HN 0.818 nan 8.310 nan 0.000 0.397 259 N N 2.690 121.383 118.700 -0.010 0.000 2.245 259 N HA 0.025 4.765 4.740 -0.000 0.000 0.185 259 N C 1.265 176.773 175.510 -0.002 0.000 1.036 259 N CA 1.614 54.657 53.050 -0.013 0.000 0.857 259 N CB -0.123 38.352 38.487 -0.020 0.000 1.015 259 N HN 0.661 nan 8.380 nan 0.000 0.436 260 K N -0.523 119.882 120.400 0.008 0.000 4.770 260 K HA -0.246 4.074 4.320 -0.000 0.000 0.417 260 K C 0.900 177.520 176.600 0.034 0.000 0.474 260 K CA 1.647 57.945 56.287 0.019 0.000 1.797 260 K CB -1.184 31.323 32.500 0.011 0.000 1.001 260 K HN 0.191 nan 8.250 nan 0.000 0.567 261 R N 0.886 121.401 120.500 0.025 0.000 2.858 261 R HA -0.024 4.316 4.340 -0.000 0.000 0.228 261 R C 0.379 176.714 176.300 0.057 0.000 1.471 261 R CA 1.503 57.627 56.100 0.040 0.000 1.342 261 R CB -0.151 30.158 30.300 0.016 0.000 1.152 261 R HN 0.581 nan 8.270 nan 0.000 0.521 262 T N -6.010 108.595 114.554 0.085 0.000 3.265 262 T HA 0.017 4.367 4.350 -0.000 0.000 0.263 262 T C 0.978 175.821 174.700 0.238 0.000 0.862 262 T CA -0.080 62.095 62.100 0.124 0.000 0.900 262 T CB -0.048 68.800 68.868 -0.033 0.000 1.260 262 T HN -0.006 nan 8.240 nan 0.000 0.547 263 D N 2.700 123.176 120.400 0.127 0.000 2.569 263 D HA -0.278 4.362 4.640 -0.000 0.000 0.191 263 D C 1.791 178.165 176.300 0.123 0.000 1.042 263 D CA 2.417 56.477 54.000 0.099 0.000 0.873 263 D CB -0.364 40.469 40.800 0.055 0.000 0.946 263 D HN 0.555 nan 8.370 nan 0.000 0.467 264 K N 0.272 120.741 120.400 0.115 0.000 2.090 264 K HA -0.243 4.077 4.320 -0.000 0.000 0.218 264 K C 2.021 178.596 176.600 -0.041 0.000 1.055 264 K CA 1.666 57.949 56.287 -0.007 0.000 0.941 264 K CB -0.946 31.503 32.500 -0.085 0.000 0.722 264 K HN 0.218 nan 8.250 nan 0.000 0.458 265 F N 0.771 120.715 119.950 -0.010 0.000 2.084 265 F HA 0.122 4.649 4.527 -0.000 0.000 0.296 265 F C 1.018 176.828 175.800 0.018 0.000 1.111 265 F CA 0.583 58.596 58.000 0.022 0.000 1.224 265 F CB -0.513 38.519 39.000 0.054 0.000 0.991 265 F HN -0.094 nan 8.300 nan 0.000 0.471 266 I N 1.022 121.730 120.570 0.229 0.000 2.752 266 I HA -0.089 4.081 4.170 -0.000 0.000 0.286 266 I C 0.730 176.890 176.117 0.072 0.000 1.180 266 I CA -0.201 61.171 61.300 0.120 0.000 1.404 266 I CB 0.280 38.331 38.000 0.084 0.000 1.389 266 I HN -0.045 nan 8.210 nan 0.000 0.549 267 V N 5.822 125.770 119.914 0.057 0.000 2.693 267 V HA 0.120 4.240 4.120 -0.000 0.000 0.223 267 V C 1.203 177.313 176.094 0.026 0.000 1.131 267 V CA 0.372 62.691 62.300 0.032 0.000 1.177 267 V CB -0.161 31.679 31.823 0.029 0.000 0.852 267 V HN 0.639 nan 8.190 nan 0.000 0.507 268 R N 1.856 122.372 120.500 0.027 0.000 2.230 268 R HA 0.252 4.592 4.340 -0.000 0.000 0.337 268 R C -0.141 176.172 176.300 0.022 0.000 1.063 268 R CA -0.341 55.772 56.100 0.022 0.000 0.935 268 R CB 0.203 30.515 30.300 0.020 0.000 1.121 268 R HN 0.335 nan 8.270 nan 0.000 0.486 269 R N 2.389 122.900 120.500 0.019 0.000 2.644 269 R HA -0.110 4.230 4.340 -0.000 0.000 0.265 269 R C 0.605 176.914 176.300 0.014 0.000 0.985 269 R CA 0.437 56.547 56.100 0.017 0.000 1.097 269 R CB 0.269 30.578 30.300 0.015 0.000 0.931 269 R HN 0.534 nan 8.270 nan 0.000 0.419 270 R N 1.112 121.618 120.500 0.012 0.000 2.698 270 R HA -0.004 4.336 4.340 -0.000 0.000 0.266 270 R C -0.636 175.669 176.300 0.009 0.000 1.026 270 R CA 0.680 56.785 56.100 0.008 0.000 1.102 270 R CB 0.494 30.796 30.300 0.004 0.000 0.978 270 R HN 0.622 nan 8.270 nan 0.000 0.436 271 S N 0.000 115.705 115.700 0.009 0.000 2.498 271 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 271 S CA 0.000 58.206 58.200 0.010 0.000 1.107 271 S CB 0.000 63.207 63.200 0.012 0.000 0.593 271 S HN 0.000 nan 8.310 nan 0.000 0.517