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 2i55_1_B DATA FIRST_RESID 4 DATA SEQUENCE KAILLFDVDG TLTPPRNPET HDMKEALLKA RAAGFKLGVV GGSDFAKQKE DATA SEQUENCE QLGESILEDF DYVFSENGLL AYKDGKEFHR NSLLRALGNE KVVAFVKKCL DATA SEQUENCE HLIADLDIPV QRGTFVEFRN GMFNVSPIGR NCSQQERDEF ENLDKERHIR DATA SEQUENCE EKLIRELKEA FPDYQLAYSV GGQISFDVFP KGWDKTYCLQ FVENDFETIH DATA SEQUENCE FFGDKTSEGG NDYEIFTDSR TIGHSVKTYK DTIAILEALL ED 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.786 176.600 0.310 0.000 0.988 4 K CA 0.000 56.372 56.287 0.142 0.000 0.838 4 K CB 0.000 32.510 32.500 0.016 0.000 1.064 5 A N 2.988 125.945 122.820 0.229 0.000 2.322 5 A HA 0.945 5.267 4.320 0.002 0.000 0.327 5 A C -0.899 176.755 177.584 0.117 0.000 1.134 5 A CA -0.777 51.385 52.037 0.209 0.000 0.831 5 A CB 1.358 20.425 19.000 0.112 0.000 1.288 5 A HN 0.608 nan 8.150 nan 0.000 0.472 6 I N -0.009 120.555 120.570 -0.011 0.000 2.752 6 I HA 0.486 4.657 4.170 0.002 0.000 0.295 6 I C -1.795 174.376 176.117 0.089 0.000 1.219 6 I CA -0.914 60.265 61.300 -0.202 0.000 1.030 6 I CB 1.730 39.109 38.000 -1.035 0.000 1.259 6 I HN 0.578 nan 8.210 nan 0.000 0.423 7 L N 7.413 128.715 121.223 0.132 0.000 2.296 7 L HA 0.531 4.872 4.340 0.002 0.000 0.286 7 L C -0.990 175.839 176.870 -0.068 0.000 1.023 7 L CA -0.677 54.184 54.840 0.034 0.000 0.812 7 L CB 1.440 43.509 42.059 0.018 0.000 1.223 7 L HN 0.412 nan 8.230 nan 0.000 0.421 8 L N 4.035 125.163 121.223 -0.157 0.000 2.325 8 L HA 0.541 4.882 4.340 0.002 0.000 0.281 8 L C -0.995 175.734 176.870 -0.235 0.000 1.004 8 L CA -0.310 54.533 54.840 0.006 0.000 0.823 8 L CB 1.435 43.625 42.059 0.218 0.000 1.236 8 L HN 0.406 nan 8.230 nan 0.000 0.415 9 F N 0.563 120.572 119.950 0.097 0.000 2.508 9 F HA 0.347 4.875 4.527 0.002 0.000 0.325 9 F C 0.521 176.311 175.800 -0.016 0.000 1.090 9 F CA -0.879 57.093 58.000 -0.045 0.000 0.945 9 F CB 1.314 40.280 39.000 -0.057 0.000 1.156 9 F HN 0.381 nan 8.300 nan 0.000 0.463 10 D N 0.737 121.190 120.400 0.089 0.000 2.371 10 D HA 0.271 4.912 4.640 0.002 0.000 0.242 10 D C 0.515 176.903 176.300 0.146 0.000 1.218 10 D CA -0.003 54.111 54.000 0.191 0.000 0.945 10 D CB 1.418 42.347 40.800 0.215 0.000 1.137 10 D HN 0.219 nan 8.370 nan 0.000 0.464 11 V N 0.629 120.612 119.914 0.115 0.000 2.693 11 V HA 0.056 4.177 4.120 0.002 0.000 0.223 11 V C 0.461 176.587 176.094 0.053 0.000 1.131 11 V CA 0.383 62.713 62.300 0.050 0.000 1.177 11 V CB -0.604 31.230 31.823 0.019 0.000 0.852 11 V HN 0.639 nan 8.190 nan 0.000 0.507 12 D N -0.790 119.646 120.400 0.060 0.000 2.414 12 D HA 0.386 5.028 4.640 0.002 0.000 0.242 12 D C 1.098 177.447 176.300 0.082 0.000 1.129 12 D CA 1.444 55.478 54.000 0.056 0.000 0.885 12 D CB 1.000 41.834 40.800 0.056 0.000 1.198 12 D HN 0.609 nan 8.370 nan 0.000 0.437 13 G N 1.965 110.813 108.800 0.080 0.000 2.396 13 G HA2 -0.363 3.599 3.960 0.002 0.000 0.242 13 G HA3 -0.363 3.599 3.960 0.002 0.000 0.242 13 G C 1.254 176.232 174.900 0.130 0.000 1.069 13 G CA 0.847 46.010 45.100 0.105 0.000 0.633 13 G HN 0.574 nan 8.290 nan 0.000 0.517 14 T N 0.080 114.706 114.554 0.120 0.000 3.045 14 T HA 0.358 4.709 4.350 0.002 0.000 0.239 14 T C 2.220 177.000 174.700 0.134 0.000 1.008 14 T CA 1.078 63.262 62.100 0.141 0.000 1.143 14 T CB 0.097 69.050 68.868 0.141 0.000 0.894 14 T HN 0.213 nan 8.240 nan 0.000 0.451 15 L N 1.450 122.709 121.223 0.060 0.000 2.554 15 L HA 0.264 4.605 4.340 0.002 0.000 0.225 15 L C 1.054 177.856 176.870 -0.113 0.000 1.104 15 L CA 0.237 55.060 54.840 -0.028 0.000 0.866 15 L CB 0.209 42.215 42.059 -0.087 0.000 1.047 15 L HN 0.306 nan 8.230 nan 0.000 0.468 16 T N -3.147 111.359 114.554 -0.080 0.000 2.908 16 T HA 0.516 4.867 4.350 0.002 0.000 0.290 16 T C -2.827 171.812 174.700 -0.101 0.000 1.034 16 T CA -2.369 59.613 62.100 -0.197 0.000 1.010 16 T CB 2.187 70.994 68.868 -0.102 0.000 1.068 16 T HN -0.317 nan 8.240 nan 0.000 0.481 17 P HA 0.222 nan 4.420 nan 0.000 0.264 17 P C -2.571 174.745 177.300 0.027 0.000 1.183 17 P CA -0.873 62.242 63.100 0.025 0.000 0.763 17 P CB -0.524 31.164 31.700 -0.019 0.000 0.807 18 P HA 0.197 nan 4.420 nan 0.000 0.276 18 P C -0.493 176.829 177.300 0.037 0.000 1.230 18 P CA -0.287 62.846 63.100 0.055 0.000 0.776 18 P CB 0.336 32.078 31.700 0.070 0.000 0.888 19 R N 0.610 121.128 120.500 0.031 0.000 3.038 19 R HA -0.190 4.151 4.340 0.002 0.000 0.242 19 R C 0.081 176.383 176.300 0.003 0.000 0.866 19 R CA 0.765 56.876 56.100 0.019 0.000 0.601 19 R CB -2.120 28.196 30.300 0.027 0.000 1.107 19 R HN 0.602 nan 8.270 nan 0.000 0.492 20 N N -1.077 117.615 118.700 -0.014 0.000 3.046 20 N HA 0.332 5.073 4.740 0.002 0.000 0.243 20 N C -2.993 172.481 175.510 -0.059 0.000 1.452 20 N CA -1.712 51.319 53.050 -0.032 0.000 0.882 20 N CB 2.501 40.972 38.487 -0.027 0.000 1.425 20 N HN -0.115 nan 8.380 nan 0.000 0.517 21 P HA 0.163 nan 4.420 nan 0.000 0.278 21 P C -0.910 176.309 177.300 -0.136 0.000 1.258 21 P CA -0.191 62.856 63.100 -0.087 0.000 0.811 21 P CB 0.766 32.424 31.700 -0.071 0.000 1.063 22 E N 0.156 120.272 120.200 -0.139 0.000 2.413 22 E HA 0.077 4.428 4.350 0.002 0.000 0.263 22 E C -0.466 176.021 176.600 -0.190 0.000 1.015 22 E CA 0.109 56.394 56.400 -0.193 0.000 0.916 22 E CB 0.267 29.893 29.700 -0.124 0.000 0.947 22 E HN 0.356 nan 8.360 nan 0.000 0.440 23 T N 3.549 117.933 114.554 -0.283 0.000 2.899 23 T HA -0.000 4.351 4.350 0.002 0.000 0.284 23 T C 1.072 175.735 174.700 -0.062 0.000 1.004 23 T CA -0.499 61.498 62.100 -0.172 0.000 1.043 23 T CB 1.112 69.846 68.868 -0.223 0.000 1.013 23 T HN 0.605 nan 8.240 nan 0.000 0.518 24 H N 1.567 120.586 119.070 -0.085 0.000 2.352 24 H HA -0.157 4.400 4.556 0.002 0.000 0.299 24 H C 1.048 176.346 175.328 -0.051 0.000 1.097 24 H CA 1.864 57.873 56.048 -0.066 0.000 1.311 24 H CB 0.094 29.828 29.762 -0.047 0.000 1.377 24 H HN 0.605 nan 8.280 nan 0.000 0.504 25 D N 0.741 121.032 120.400 -0.181 0.000 2.268 25 D HA -0.255 4.386 4.640 0.002 0.000 0.189 25 D C 2.241 178.451 176.300 -0.151 0.000 1.010 25 D CA 1.860 55.765 54.000 -0.160 0.000 0.862 25 D CB -0.498 40.338 40.800 0.060 0.000 0.943 25 D HN 0.411 nan 8.370 nan 0.000 0.451 26 M N 0.592 120.136 119.600 -0.094 0.000 2.156 26 M HA -0.055 4.426 4.480 0.002 0.000 0.264 26 M C 1.769 177.962 176.300 -0.179 0.000 1.067 26 M CA 1.525 56.763 55.300 -0.104 0.000 1.131 26 M CB 0.042 32.568 32.600 -0.122 0.000 1.368 26 M HN -0.168 nan 8.290 nan 0.000 0.416 27 K N -0.165 120.135 120.400 -0.167 0.000 2.063 27 K HA -0.165 4.156 4.320 0.002 0.000 0.208 27 K C 1.984 178.474 176.600 -0.185 0.000 1.048 27 K CA 1.548 57.733 56.287 -0.170 0.000 0.928 27 K CB -0.352 32.096 32.500 -0.086 0.000 0.713 27 K HN 0.347 nan 8.250 nan 0.000 0.442 28 E N 0.397 120.466 120.200 -0.218 0.000 2.153 28 E HA -0.141 4.210 4.350 0.002 0.000 0.194 28 E C 1.994 178.489 176.600 -0.174 0.000 0.988 28 E CA 1.075 57.347 56.400 -0.213 0.000 0.811 28 E CB -0.036 29.460 29.700 -0.339 0.000 0.746 28 E HN 0.349 nan 8.360 nan 0.000 0.466 29 A N 0.699 123.410 122.820 -0.181 0.000 1.929 29 A HA -0.067 4.255 4.320 0.002 0.000 0.216 29 A C 2.281 179.752 177.584 -0.188 0.000 1.176 29 A CA 0.682 52.619 52.037 -0.167 0.000 0.628 29 A CB -0.473 18.431 19.000 -0.161 0.000 0.816 29 A HN 0.161 nan 8.150 nan 0.000 0.444 30 L N -0.629 120.454 121.223 -0.234 0.000 2.217 30 L HA -0.081 4.261 4.340 0.002 0.000 0.211 30 L C 2.406 179.166 176.870 -0.184 0.000 1.107 30 L CA 0.499 55.184 54.840 -0.258 0.000 0.783 30 L CB -0.386 41.444 42.059 -0.382 0.000 0.919 30 L HN 0.346 nan 8.230 nan 0.000 0.442 31 L N -0.401 120.724 121.223 -0.162 0.000 2.027 31 L HA -0.207 4.134 4.340 0.002 0.000 0.206 31 L C 2.621 179.451 176.870 -0.068 0.000 1.074 31 L CA 1.432 56.205 54.840 -0.111 0.000 0.745 31 L CB -0.376 41.626 42.059 -0.096 0.000 0.898 31 L HN 0.179 nan 8.230 nan 0.000 0.433 32 K N -0.210 120.146 120.400 -0.073 0.000 2.097 32 K HA -0.134 4.187 4.320 0.002 0.000 0.206 32 K C 2.179 178.768 176.600 -0.019 0.000 1.049 32 K CA 1.219 57.481 56.287 -0.042 0.000 0.933 32 K CB -0.217 32.251 32.500 -0.054 0.000 0.717 32 K HN 0.293 nan 8.250 nan 0.000 0.442 33 A N 1.882 124.666 122.820 -0.059 0.000 1.858 33 A HA -0.211 4.110 4.320 0.002 0.000 0.216 33 A C 2.149 179.803 177.584 0.116 0.000 1.190 33 A CA 1.639 53.648 52.037 -0.047 0.000 0.617 33 A CB -0.537 18.377 19.000 -0.143 0.000 0.827 33 A HN 0.267 nan 8.150 nan 0.000 0.443 34 R N -0.223 120.315 120.500 0.065 0.000 2.083 34 R HA -0.121 4.220 4.340 0.002 0.000 0.237 34 R C 2.131 178.499 176.300 0.112 0.000 1.137 34 R CA 1.701 57.862 56.100 0.101 0.000 0.951 34 R CB -0.465 29.845 30.300 0.017 0.000 0.851 34 R HN 0.404 nan 8.270 nan 0.000 0.434 35 A N 0.290 123.153 122.820 0.071 0.000 2.121 35 A HA 0.057 4.378 4.320 0.002 0.000 0.218 35 A C 2.056 179.694 177.584 0.091 0.000 1.154 35 A CA 1.219 53.294 52.037 0.063 0.000 0.679 35 A CB -0.406 18.614 19.000 0.032 0.000 0.795 35 A HN 0.532 nan 8.150 nan 0.000 0.458 36 A N -1.723 121.188 122.820 0.151 0.000 2.259 36 A HA 0.415 4.737 4.320 0.002 0.000 0.208 36 A C 1.728 179.403 177.584 0.152 0.000 1.201 36 A CA 1.159 53.311 52.037 0.191 0.000 0.824 36 A CB -0.877 18.313 19.000 0.318 0.000 0.838 36 A HN 1.750 nan 8.150 nan 0.000 0.485 37 G N -1.983 106.898 108.800 0.134 0.000 2.194 37 G HA2 -0.234 3.727 3.960 0.002 0.000 0.236 37 G HA3 -0.234 3.727 3.960 0.002 0.000 0.236 37 G C 0.023 174.955 174.900 0.053 0.000 0.987 37 G CA -0.031 45.098 45.100 0.049 0.000 0.635 37 G HN 0.320 nan 8.290 nan 0.000 0.520 38 F N 2.070 122.077 119.950 0.094 0.000 2.471 38 F HA 0.501 5.029 4.527 0.002 0.000 0.353 38 F C 1.221 177.099 175.800 0.129 0.000 1.113 38 F CA 0.015 58.081 58.000 0.111 0.000 1.262 38 F CB 0.750 39.802 39.000 0.086 0.000 1.146 38 F HN -0.183 nan 8.300 nan 0.000 0.578 39 K N 3.639 124.226 120.400 0.312 0.000 2.098 39 K HA 0.607 4.928 4.320 0.002 0.000 0.258 39 K C -0.766 175.991 176.600 0.261 0.000 0.973 39 K CA -0.597 55.855 56.287 0.275 0.000 0.898 39 K CB 1.728 34.431 32.500 0.337 0.000 1.057 39 K HN 0.538 nan 8.250 nan 0.000 0.447 40 L N 0.508 121.929 121.223 0.330 0.000 2.362 40 L HA 0.632 4.973 4.340 0.002 0.000 0.271 40 L C 0.272 177.482 176.870 0.567 0.000 1.002 40 L CA -0.898 54.213 54.840 0.451 0.000 0.818 40 L CB 2.250 44.548 42.059 0.400 0.000 1.298 40 L HN 0.712 nan 8.230 nan 0.000 0.420 41 G N 1.109 110.251 108.800 0.571 0.000 2.696 41 G HA2 0.657 4.618 3.960 0.002 0.000 0.295 41 G HA3 0.657 4.618 3.960 0.002 0.000 0.295 41 G C -1.248 173.849 174.900 0.329 0.000 1.398 41 G CA -0.535 44.844 45.100 0.464 0.000 0.920 41 G HN 0.444 nan 8.290 nan 0.000 0.492 42 V N -1.385 118.566 119.914 0.062 0.000 2.769 42 V HA 0.875 4.996 4.120 0.002 0.000 0.312 42 V C -0.435 175.828 176.094 0.281 0.000 1.058 42 V CA -1.247 61.065 62.300 0.020 0.000 0.952 42 V CB 1.506 33.103 31.823 -0.376 0.000 1.019 42 V HN 1.043 nan 8.190 nan 0.000 0.445 43 V N 2.944 123.038 119.914 0.300 0.000 2.567 43 V HA 0.918 5.039 4.120 0.002 0.000 0.298 43 V C 0.105 176.352 176.094 0.255 0.000 1.047 43 V CA 0.690 63.196 62.300 0.344 0.000 0.880 43 V CB 1.157 33.189 31.823 0.348 0.000 1.009 43 V HN 1.508 nan 8.190 nan 0.000 0.429 44 G N 3.356 112.278 108.800 0.203 0.000 2.563 44 G HA2 0.539 4.500 3.960 0.002 0.000 0.302 44 G HA3 0.539 4.500 3.960 0.002 0.000 0.302 44 G C 0.742 175.724 174.900 0.137 0.000 1.301 44 G CA -0.022 45.173 45.100 0.160 0.000 0.965 44 G HN 1.136 nan 8.290 nan 0.000 0.480 45 G N 0.283 109.163 108.800 0.133 0.000 2.432 45 G HA2 0.057 4.018 3.960 0.002 0.000 0.219 45 G HA3 0.057 4.018 3.960 0.002 0.000 0.219 45 G C 1.284 176.245 174.900 0.102 0.000 1.135 45 G CA 1.357 46.529 45.100 0.120 0.000 0.767 45 G HN 1.174 nan 8.290 nan 0.000 0.550 46 S N 1.008 116.766 115.700 0.095 0.000 2.584 46 S HA 0.327 4.798 4.470 0.002 0.000 0.270 46 S C 0.025 174.668 174.600 0.073 0.000 1.346 46 S CA -0.174 58.069 58.200 0.072 0.000 1.018 46 S CB 1.196 64.428 63.200 0.053 0.000 0.899 46 S HN 0.474 nan 8.310 nan 0.000 0.542 47 D N 0.126 120.563 120.400 0.061 0.000 2.371 47 D HA 0.119 4.760 4.640 0.002 0.000 0.242 47 D C 0.595 176.965 176.300 0.117 0.000 1.218 47 D CA -0.748 53.306 54.000 0.090 0.000 0.945 47 D CB 0.068 40.908 40.800 0.067 0.000 1.137 47 D HN 0.371 nan 8.370 nan 0.000 0.464 48 F N 0.736 120.697 119.950 0.019 0.000 2.161 48 F HA -0.132 4.396 4.527 0.002 0.000 0.300 48 F C 2.307 178.087 175.800 -0.033 0.000 1.089 48 F CA 1.815 59.811 58.000 -0.006 0.000 1.282 48 F CB -0.690 38.311 39.000 0.002 0.000 1.010 48 F HN 0.461 nan 8.300 nan 0.000 0.485 49 A N 0.124 122.907 122.820 -0.062 0.000 1.883 49 A HA -0.277 4.044 4.320 0.002 0.000 0.217 49 A C 2.183 179.650 177.584 -0.194 0.000 1.186 49 A CA 2.123 54.069 52.037 -0.153 0.000 0.624 49 A CB -0.857 18.127 19.000 -0.026 0.000 0.822 49 A HN 0.348 nan 8.150 nan 0.000 0.444 50 K N 0.032 120.364 120.400 -0.113 0.000 2.097 50 K HA -0.129 4.192 4.320 0.002 0.000 0.206 50 K C 2.140 178.657 176.600 -0.139 0.000 1.049 50 K CA 1.965 58.195 56.287 -0.095 0.000 0.933 50 K CB -0.418 32.060 32.500 -0.037 0.000 0.717 50 K HN 0.661 nan 8.250 nan 0.000 0.442 51 Q N 0.057 119.747 119.800 -0.182 0.000 2.046 51 Q HA -0.157 4.185 4.340 0.002 0.000 0.200 51 Q C 2.073 177.894 176.000 -0.297 0.000 0.975 51 Q CA 1.711 57.395 55.803 -0.200 0.000 0.836 51 Q CB -0.239 28.410 28.738 -0.149 0.000 0.896 51 Q HN 0.326 nan 8.270 nan 0.000 0.428 52 K N 1.237 121.312 120.400 -0.541 0.000 2.152 52 K HA -0.255 4.066 4.320 0.002 0.000 0.206 52 K C 1.893 178.340 176.600 -0.255 0.000 1.048 52 K CA 1.596 57.588 56.287 -0.492 0.000 0.933 52 K CB -0.007 32.062 32.500 -0.718 0.000 0.721 52 K HN 0.189 nan 8.250 nan 0.000 0.447 53 E N 0.306 120.378 120.200 -0.213 0.000 2.077 53 E HA -0.227 4.124 4.350 0.002 0.000 0.193 53 E C 1.877 178.415 176.600 -0.102 0.000 0.989 53 E CA 1.369 57.690 56.400 -0.133 0.000 0.800 53 E CB 0.115 29.750 29.700 -0.107 0.000 0.746 53 E HN 0.437 nan 8.360 nan 0.000 0.452 54 Q N -0.412 119.327 119.800 -0.101 0.000 2.354 54 Q HA 0.074 4.416 4.340 0.002 0.000 0.203 54 Q C 2.015 177.972 176.000 -0.072 0.000 0.933 54 Q CA 0.510 56.265 55.803 -0.079 0.000 0.901 54 Q CB 0.398 29.096 28.738 -0.068 0.000 1.007 54 Q HN 0.320 nan 8.270 nan 0.000 0.495 55 L N -1.232 119.949 121.223 -0.070 0.000 2.408 55 L HA 0.282 4.623 4.340 0.002 0.000 0.215 55 L C 0.765 177.627 176.870 -0.014 0.000 1.081 55 L CA 0.272 55.105 54.840 -0.011 0.000 0.840 55 L CB 0.306 42.389 42.059 0.039 0.000 1.002 55 L HN 0.247 nan 8.230 nan 0.000 0.468 56 G N -0.074 108.691 108.800 -0.058 0.000 2.587 56 G HA2 -0.150 3.811 3.960 0.002 0.000 0.686 56 G HA3 -0.150 3.811 3.960 0.002 0.000 0.686 56 G C 0.166 175.028 174.900 -0.062 0.000 1.236 56 G CA -0.542 44.524 45.100 -0.056 0.000 0.820 56 G HN -0.002 nan 8.290 nan 0.000 0.645 57 E N 0.180 120.346 120.200 -0.056 0.000 2.130 57 E HA -0.190 4.161 4.350 0.002 0.000 0.196 57 E C 2.705 179.293 176.600 -0.020 0.000 0.998 57 E CA 1.843 58.215 56.400 -0.047 0.000 0.806 57 E CB -0.372 29.308 29.700 -0.034 0.000 0.738 57 E HN 0.915 nan 8.360 nan 0.000 0.459 58 S N 1.007 116.698 115.700 -0.015 0.000 2.653 58 S HA -0.036 4.436 4.470 0.002 0.000 0.233 58 S C 1.853 176.471 174.600 0.031 0.000 0.970 58 S CA 0.115 58.314 58.200 -0.002 0.000 0.947 58 S CB -0.696 62.490 63.200 -0.022 0.000 0.771 58 S HN 0.286 nan 8.310 nan 0.000 0.538 59 I N 1.062 121.665 120.570 0.054 0.000 2.143 59 I HA -0.282 3.890 4.170 0.002 0.000 0.245 59 I C 1.959 178.214 176.117 0.230 0.000 1.068 59 I CA 1.780 63.176 61.300 0.161 0.000 1.326 59 I CB -0.109 37.923 38.000 0.053 0.000 1.028 59 I HN 0.369 nan 8.210 nan 0.000 0.412 60 L N 0.086 121.398 121.223 0.147 0.000 2.217 60 L HA -0.139 4.202 4.340 0.002 0.000 0.211 60 L C 2.195 179.114 176.870 0.082 0.000 1.107 60 L CA 0.847 55.756 54.840 0.116 0.000 0.783 60 L CB -0.407 41.677 42.059 0.043 0.000 0.919 60 L HN 0.225 nan 8.230 nan 0.000 0.442 61 E N -0.305 119.924 120.200 0.049 0.000 2.299 61 E HA -0.123 4.228 4.350 0.002 0.000 0.193 61 E C 1.260 177.840 176.600 -0.034 0.000 0.998 61 E CA 0.600 57.004 56.400 0.007 0.000 0.851 61 E CB 0.055 29.750 29.700 -0.008 0.000 0.795 61 E HN 0.328 nan 8.360 nan 0.000 0.492 62 D N -1.150 119.216 120.400 -0.056 0.000 2.354 62 D HA 0.085 4.726 4.640 0.002 0.000 0.209 62 D C -0.416 175.551 176.300 -0.556 0.000 1.015 62 D CA 0.404 54.226 54.000 -0.297 0.000 0.867 62 D CB 0.349 40.926 40.800 -0.373 0.000 0.933 62 D HN 0.066 nan 8.370 nan 0.000 0.520 63 F N 0.180 120.146 119.950 0.026 0.000 2.578 63 F HA 0.256 4.784 4.527 0.002 0.000 0.311 63 F C 1.106 176.946 175.800 0.067 0.000 1.094 63 F CA -1.031 57.013 58.000 0.072 0.000 0.923 63 F CB 1.981 41.038 39.000 0.095 0.000 1.230 63 F HN -0.371 nan 8.300 nan 0.000 0.450 64 D N 0.858 121.435 120.400 0.295 0.000 2.183 64 D HA -0.113 4.529 4.640 0.002 0.000 0.203 64 D C -0.420 175.824 176.300 -0.093 0.000 0.969 64 D CA 1.774 55.847 54.000 0.122 0.000 0.842 64 D CB 0.184 41.123 40.800 0.232 0.000 0.957 64 D HN 0.281 nan 8.370 nan 0.000 0.484 65 Y N -0.637 119.732 120.300 0.116 0.000 2.477 65 Y HA 0.397 4.948 4.550 0.002 0.000 0.347 65 Y C -0.311 175.522 175.900 -0.112 0.000 0.981 65 Y CA -0.906 57.143 58.100 -0.086 0.000 1.033 65 Y CB 2.403 40.763 38.460 -0.166 0.000 1.245 65 Y HN -0.425 nan 8.280 nan 0.000 0.455 66 V N 4.206 124.086 119.914 -0.056 0.000 2.447 66 V HA 0.339 4.460 4.120 0.002 0.000 0.292 66 V C -1.141 174.913 176.094 -0.066 0.000 1.021 66 V CA -1.028 61.271 62.300 -0.001 0.000 0.850 66 V CB 0.936 32.846 31.823 0.145 0.000 1.005 66 V HN 0.560 nan 8.190 nan 0.000 0.426 67 F N 3.532 123.641 119.950 0.265 0.000 2.309 67 F HA 0.428 4.956 4.527 0.002 0.000 0.366 67 F C 1.125 177.026 175.800 0.168 0.000 1.104 67 F CA -0.368 57.758 58.000 0.210 0.000 1.179 67 F CB 1.223 40.346 39.000 0.205 0.000 1.437 67 F HN 0.533 nan 8.300 nan 0.000 0.528 68 S N 1.084 116.966 115.700 0.304 0.000 2.617 68 S HA 0.274 4.745 4.470 0.002 0.000 0.269 68 S C 0.263 174.950 174.600 0.144 0.000 1.292 68 S CA -0.627 57.714 58.200 0.236 0.000 1.010 68 S CB 0.804 64.183 63.200 0.297 0.000 0.944 68 S HN 0.730 nan 8.310 nan 0.000 0.536 69 E N 1.364 121.617 120.200 0.090 0.000 2.269 69 E HA -0.261 4.090 4.350 0.002 0.000 0.223 69 E C -0.166 176.402 176.600 -0.054 0.000 1.244 69 E CA 0.448 56.851 56.400 0.004 0.000 0.713 69 E CB -1.860 27.805 29.700 -0.057 0.000 1.178 69 E HN 0.755 nan 8.360 nan 0.000 0.370 70 N N -2.569 116.141 118.700 0.017 0.000 2.936 70 N HA -0.255 4.486 4.740 0.002 0.000 0.236 70 N C 0.774 176.310 175.510 0.045 0.000 0.930 70 N CA 2.399 55.432 53.050 -0.028 0.000 0.966 70 N CB -1.375 36.968 38.487 -0.241 0.000 1.090 70 N HN 0.832 nan 8.380 nan 0.000 0.592 71 G N -1.375 107.525 108.800 0.167 0.000 2.260 71 G HA2 -0.213 3.749 3.960 0.002 0.000 0.179 71 G HA3 -0.213 3.749 3.960 0.002 0.000 0.179 71 G C 0.726 175.811 174.900 0.309 0.000 1.002 71 G CA 0.243 45.571 45.100 0.380 0.000 0.677 71 G HN 0.290 nan 8.290 nan 0.000 0.486 72 L N 0.144 121.342 121.223 -0.042 0.000 2.478 72 L HA 0.442 4.783 4.340 0.002 0.000 0.223 72 L C 1.032 177.792 176.870 -0.183 0.000 1.140 72 L CA 0.680 55.370 54.840 -0.251 0.000 0.842 72 L CB 0.203 41.886 42.059 -0.626 0.000 0.953 72 L HN 0.246 nan 8.230 nan 0.000 0.452 73 L N 0.760 121.915 121.223 -0.113 0.000 2.404 73 L HA 0.715 5.056 4.340 0.002 0.000 0.272 73 L C -1.072 175.678 176.870 -0.201 0.000 0.980 73 L CA -0.339 54.370 54.840 -0.219 0.000 0.836 73 L CB 1.710 43.678 42.059 -0.153 0.000 1.238 73 L HN -0.069 nan 8.230 nan 0.000 0.408 74 A N 4.126 126.651 122.820 -0.491 0.000 2.386 74 A HA 0.781 5.102 4.320 0.002 0.000 0.311 74 A C -1.998 175.216 177.584 -0.616 0.000 1.068 74 A CA -0.348 51.433 52.037 -0.428 0.000 0.743 74 A CB 1.321 20.023 19.000 -0.497 0.000 1.258 74 A HN 0.607 nan 8.150 nan 0.000 0.429 75 Y N 0.684 120.924 120.300 -0.100 0.000 2.429 75 Y HA 0.652 5.203 4.550 0.002 0.000 0.342 75 Y C 0.299 176.226 175.900 0.045 0.000 1.004 75 Y CA -0.484 57.630 58.100 0.022 0.000 1.075 75 Y CB 2.236 40.608 38.460 -0.147 0.000 1.214 75 Y HN 0.672 nan 8.280 nan 0.000 0.455 76 K N 2.293 122.723 120.400 0.050 0.000 2.507 76 K HA 0.297 4.618 4.320 0.002 0.000 0.252 76 K C -1.287 175.153 176.600 -0.266 0.000 0.943 76 K CA -0.471 55.535 56.287 -0.468 0.000 0.808 76 K CB 0.951 32.829 32.500 -1.037 0.000 1.142 76 K HN 0.758 nan 8.250 nan 0.000 0.426 77 D N 3.245 123.501 120.400 -0.240 0.000 2.870 77 D HA -0.168 4.473 4.640 0.002 0.000 0.228 77 D C 0.547 176.821 176.300 -0.044 0.000 1.147 77 D CA 1.831 55.756 54.000 -0.124 0.000 0.757 77 D CB -1.314 39.404 40.800 -0.137 0.000 1.091 77 D HN 1.112 nan 8.370 nan 0.000 0.429 78 G N -0.654 108.145 108.800 -0.001 0.000 2.136 78 G HA2 -0.347 3.614 3.960 0.002 0.000 0.242 78 G HA3 -0.347 3.614 3.960 0.002 0.000 0.242 78 G C 0.141 175.082 174.900 0.068 0.000 0.989 78 G CA 0.673 45.789 45.100 0.026 0.000 0.682 78 G HN 0.495 nan 8.290 nan 0.000 0.522 79 K N 0.083 120.552 120.400 0.116 0.000 2.513 79 K HA 0.410 4.731 4.320 0.002 0.000 0.251 79 K C -0.123 176.552 176.600 0.124 0.000 0.939 79 K CA -0.758 55.597 56.287 0.113 0.000 0.793 79 K CB 2.044 34.563 32.500 0.032 0.000 1.241 79 K HN 0.291 nan 8.250 nan 0.000 0.431 80 E N 3.143 123.328 120.200 -0.026 0.000 2.415 80 E HA -0.030 4.321 4.350 0.002 0.000 0.263 80 E C -0.382 176.097 176.600 -0.201 0.000 0.995 80 E CA 0.228 56.313 56.400 -0.524 0.000 0.915 80 E CB 0.362 29.696 29.700 -0.610 0.000 0.951 80 E HN 0.610 nan 8.360 nan 0.000 0.449 81 F N 2.613 122.336 119.950 -0.380 0.000 2.915 81 F HA 0.366 4.894 4.527 0.002 0.000 0.347 81 F C -0.612 175.083 175.800 -0.175 0.000 1.104 81 F CA -0.642 57.224 58.000 -0.225 0.000 1.126 81 F CB 0.350 39.245 39.000 -0.175 0.000 1.145 81 F HN 0.473 nan 8.300 nan 0.000 0.541 82 H N 1.085 119.493 119.070 -1.105 0.000 3.087 82 H HA 0.580 5.137 4.556 0.002 0.000 0.348 82 H C -1.540 173.422 175.328 -0.610 0.000 1.092 82 H CA -0.873 54.667 56.048 -0.846 0.000 1.285 82 H CB 1.499 30.509 29.762 -1.252 0.000 1.875 82 H HN 0.241 nan 8.280 nan 0.000 0.512 83 R N 4.932 124.873 120.500 -0.931 0.000 2.539 83 R HA 0.296 4.637 4.340 0.002 0.000 0.295 83 R C -1.220 174.685 176.300 -0.659 0.000 1.138 83 R CA -0.483 55.224 56.100 -0.655 0.000 0.936 83 R CB 0.816 30.871 30.300 -0.408 0.000 1.182 83 R HN 0.849 nan 8.270 nan 0.000 0.459 84 N N 0.418 118.763 118.700 -0.592 0.000 2.431 84 N HA 0.300 5.041 4.740 0.002 0.000 0.289 84 N C -1.259 174.108 175.510 -0.238 0.000 1.277 84 N CA -0.321 52.512 53.050 -0.362 0.000 0.972 84 N CB 1.204 39.460 38.487 -0.385 0.000 1.143 84 N HN 0.393 nan 8.380 nan 0.000 0.578 85 S N 0.860 116.532 115.700 -0.047 0.000 2.652 85 S HA 0.163 4.635 4.470 0.002 0.000 0.273 85 S C 0.211 174.929 174.600 0.195 0.000 1.172 85 S CA -0.680 57.534 58.200 0.024 0.000 1.009 85 S CB 1.008 64.215 63.200 0.012 0.000 1.094 85 S HN 0.545 nan 8.310 nan 0.000 0.471 86 L N 5.870 127.160 121.223 0.112 0.000 2.012 86 L HA 0.036 4.377 4.340 0.002 0.000 0.210 86 L C 2.098 178.982 176.870 0.024 0.000 1.073 86 L CA 1.948 56.798 54.840 0.015 0.000 0.748 86 L CB -0.699 41.190 42.059 -0.283 0.000 0.891 86 L HN 0.888 nan 8.230 nan 0.000 0.431 87 L N -0.623 120.674 121.223 0.123 0.000 1.989 87 L HA -0.291 4.051 4.340 0.002 0.000 0.211 87 L C 2.805 179.712 176.870 0.061 0.000 1.071 87 L CA 1.997 56.927 54.840 0.151 0.000 0.749 87 L CB -0.427 41.752 42.059 0.200 0.000 0.890 87 L HN 0.384 nan 8.230 nan 0.000 0.431 88 R N -0.507 120.031 120.500 0.062 0.000 2.091 88 R HA -0.197 4.144 4.340 0.002 0.000 0.238 88 R C 2.201 178.515 176.300 0.024 0.000 1.136 88 R CA 1.630 57.756 56.100 0.043 0.000 0.959 88 R CB -0.230 30.103 30.300 0.055 0.000 0.856 88 R HN 0.540 nan 8.270 nan 0.000 0.437 89 A N 0.229 123.060 122.820 0.019 0.000 1.930 89 A HA -0.064 4.257 4.320 0.002 0.000 0.217 89 A C 2.007 179.518 177.584 -0.122 0.000 1.175 89 A CA 1.005 53.006 52.037 -0.060 0.000 0.627 89 A CB -0.157 18.731 19.000 -0.187 0.000 0.815 89 A HN 0.311 nan 8.150 nan 0.000 0.443 90 L N -1.924 119.229 121.223 -0.118 0.000 2.408 90 L HA 0.337 4.678 4.340 0.002 0.000 0.215 90 L C 1.220 178.023 176.870 -0.112 0.000 1.081 90 L CA 0.418 55.166 54.840 -0.153 0.000 0.840 90 L CB -0.517 41.450 42.059 -0.154 0.000 1.002 90 L HN 0.597 nan 8.230 nan 0.000 0.468 91 G N 0.862 109.631 108.800 -0.051 0.000 2.712 91 G HA2 -0.299 3.662 3.960 0.002 0.000 0.686 91 G HA3 -0.299 3.662 3.960 0.002 0.000 0.686 91 G C 0.043 174.935 174.900 -0.014 0.000 1.321 91 G CA 0.060 45.143 45.100 -0.029 0.000 0.813 91 G HN 0.208 nan 8.290 nan 0.000 0.599 92 N N -0.149 118.548 118.700 -0.004 0.000 2.043 92 N HA -0.131 4.610 4.740 0.002 0.000 0.193 92 N C 2.005 177.522 175.510 0.013 0.000 1.037 92 N CA 2.391 55.441 53.050 -0.001 0.000 0.851 92 N CB -0.147 38.336 38.487 -0.006 0.000 1.027 92 N HN 0.724 nan 8.380 nan 0.000 0.422 93 E N 0.113 120.319 120.200 0.010 0.000 2.097 93 E HA -0.236 4.115 4.350 0.002 0.000 0.196 93 E C 1.660 178.291 176.600 0.051 0.000 1.000 93 E CA 1.212 57.631 56.400 0.031 0.000 0.804 93 E CB -0.004 29.713 29.700 0.027 0.000 0.740 93 E HN 0.388 nan 8.360 nan 0.000 0.454 94 K N -0.159 120.234 120.400 -0.012 0.000 2.097 94 K HA -0.093 4.228 4.320 0.002 0.000 0.205 94 K C 2.145 178.795 176.600 0.084 0.000 1.050 94 K CA 0.968 57.218 56.287 -0.062 0.000 0.938 94 K CB 0.066 32.304 32.500 -0.435 0.000 0.718 94 K HN 0.016 nan 8.250 nan 0.000 0.442 95 V N 0.815 120.790 119.914 0.101 0.000 2.261 95 V HA -0.241 3.881 4.120 0.002 0.000 0.246 95 V C 2.202 178.431 176.094 0.226 0.000 1.047 95 V CA 1.574 64.020 62.300 0.245 0.000 1.015 95 V CB -0.278 31.652 31.823 0.179 0.000 0.642 95 V HN 0.090 nan 8.190 nan 0.000 0.446 96 V N 0.238 120.229 119.914 0.127 0.000 2.392 96 V HA -0.275 3.846 4.120 0.002 0.000 0.249 96 V C 2.675 178.849 176.094 0.135 0.000 1.059 96 V CA 2.015 64.377 62.300 0.103 0.000 1.051 96 V CB -1.114 30.747 31.823 0.064 0.000 0.658 96 V HN 0.573 nan 8.190 nan 0.000 0.455 97 A N -0.683 122.243 122.820 0.177 0.000 1.902 97 A HA -0.232 4.090 4.320 0.002 0.000 0.217 97 A C 2.098 179.807 177.584 0.208 0.000 1.181 97 A CA 1.990 54.173 52.037 0.244 0.000 0.623 97 A CB -0.666 18.550 19.000 0.362 0.000 0.818 97 A HN 0.508 nan 8.150 nan 0.000 0.443 98 F N 0.603 120.466 119.950 -0.144 0.000 2.051 98 F HA -0.150 4.378 4.527 0.002 0.000 0.296 98 F C 2.344 178.043 175.800 -0.168 0.000 1.122 98 F CA 2.022 59.788 58.000 -0.390 0.000 1.201 98 F CB -0.421 38.268 39.000 -0.518 0.000 0.978 98 F HN 0.021 nan 8.300 nan 0.000 0.472 99 V N 0.629 120.568 119.914 0.040 0.000 2.380 99 V HA -0.368 3.754 4.120 0.002 0.000 0.251 99 V C 2.373 178.435 176.094 -0.054 0.000 1.063 99 V CA 2.309 64.613 62.300 0.006 0.000 1.055 99 V CB -0.706 31.197 31.823 0.132 0.000 0.657 99 V HN 0.312 nan 8.190 nan 0.000 0.455 100 K N -0.335 120.063 120.400 -0.003 0.000 2.062 100 K HA -0.188 4.134 4.320 0.002 0.000 0.205 100 K C 2.265 178.874 176.600 0.015 0.000 1.051 100 K CA 1.362 57.641 56.287 -0.013 0.000 0.941 100 K CB -0.138 32.410 32.500 0.079 0.000 0.719 100 K HN 0.241 nan 8.250 nan 0.000 0.440 101 K N 0.845 121.285 120.400 0.066 0.000 2.057 101 K HA -0.080 4.242 4.320 0.002 0.000 0.206 101 K C 1.967 178.540 176.600 -0.045 0.000 1.050 101 K CA 1.226 57.556 56.287 0.072 0.000 0.935 101 K CB -0.328 32.235 32.500 0.104 0.000 0.715 101 K HN 0.101 nan 8.250 nan 0.000 0.439 102 C N 0.468 119.651 119.300 -0.196 0.000 2.388 102 C HA -0.153 4.308 4.460 0.002 0.000 0.277 102 C C 2.445 177.372 174.990 -0.105 0.000 1.210 102 C CA 1.011 59.920 59.018 -0.182 0.000 1.743 102 C CB -1.076 26.519 27.740 -0.241 0.000 2.047 102 C HN 0.496 nan 8.230 nan 0.000 0.458 103 L N -0.560 120.585 121.223 -0.130 0.000 1.971 103 L HA -0.239 4.102 4.340 0.002 0.000 0.215 103 L C 2.463 179.233 176.870 -0.167 0.000 1.072 103 L CA 2.175 56.910 54.840 -0.175 0.000 0.758 103 L CB -1.131 40.797 42.059 -0.220 0.000 0.889 103 L HN 0.497 nan 8.230 nan 0.000 0.433 104 H N -0.462 118.558 119.070 -0.084 0.000 2.357 104 H HA -0.224 4.334 4.556 0.002 0.000 0.296 104 H C 2.308 177.585 175.328 -0.084 0.000 1.108 104 H CA 1.664 57.665 56.048 -0.079 0.000 1.273 104 H CB -0.049 29.674 29.762 -0.065 0.000 1.367 104 H HN 0.223 nan 8.280 nan 0.000 0.498 105 L N -0.253 120.994 121.223 0.040 0.000 2.023 105 L HA -0.145 4.196 4.340 0.002 0.000 0.205 105 L C 2.283 179.143 176.870 -0.017 0.000 1.073 105 L CA 1.079 55.921 54.840 0.003 0.000 0.745 105 L CB -0.366 41.688 42.059 -0.007 0.000 0.900 105 L HN 0.282 nan 8.230 nan 0.000 0.435 106 I N 0.338 120.880 120.570 -0.046 0.000 2.335 106 I HA -0.257 3.914 4.170 0.002 0.000 0.251 106 I C 2.603 178.622 176.117 -0.165 0.000 1.129 106 I CA 1.162 62.407 61.300 -0.092 0.000 1.402 106 I CB -0.367 37.540 38.000 -0.155 0.000 1.069 106 I HN 0.186 nan 8.210 nan 0.000 0.424 107 A N -0.669 122.055 122.820 -0.160 0.000 2.168 107 A HA -0.118 4.203 4.320 0.002 0.000 0.215 107 A C 1.619 179.166 177.584 -0.063 0.000 1.152 107 A CA 1.216 53.169 52.037 -0.140 0.000 0.716 107 A CB -0.253 18.679 19.000 -0.114 0.000 0.794 107 A HN 0.331 nan 8.150 nan 0.000 0.465 108 D N -0.706 119.673 120.400 -0.034 0.000 2.395 108 D HA 0.170 4.811 4.640 0.002 0.000 0.213 108 D C -0.508 175.786 176.300 -0.011 0.000 1.110 108 D CA -0.115 53.874 54.000 -0.018 0.000 0.835 108 D CB 0.312 41.105 40.800 -0.012 0.000 0.965 108 D HN 0.168 nan 8.370 nan 0.000 0.505 109 L N 1.635 122.853 121.223 -0.008 0.000 2.367 109 L HA 0.077 4.418 4.340 0.002 0.000 0.275 109 L C 0.510 177.393 176.870 0.022 0.000 1.129 109 L CA 0.019 54.870 54.840 0.018 0.000 0.839 109 L CB 0.798 42.884 42.059 0.045 0.000 1.133 109 L HN -0.197 nan 8.230 nan 0.000 0.453 110 D N 5.183 125.597 120.400 0.024 0.000 2.558 110 D HA 0.281 4.922 4.640 0.002 0.000 0.221 110 D C -0.552 175.772 176.300 0.040 0.000 1.143 110 D CA -0.062 53.952 54.000 0.023 0.000 1.010 110 D CB -0.356 40.450 40.800 0.010 0.000 1.068 110 D HN 0.366 nan 8.370 nan 0.000 0.511 111 I N -0.496 120.111 120.570 0.061 0.000 2.769 111 I HA 0.529 4.701 4.170 0.002 0.000 0.298 111 I C -1.830 174.339 176.117 0.087 0.000 1.128 111 I CA -1.980 59.374 61.300 0.090 0.000 1.031 111 I CB 2.294 40.389 38.000 0.158 0.000 1.235 111 I HN -0.196 nan 8.210 nan 0.000 0.423 112 P HA 0.051 nan 4.420 nan 0.000 0.222 112 P C 0.273 177.622 177.300 0.081 0.000 1.153 112 P CA 0.725 63.866 63.100 0.070 0.000 0.798 112 P CB 0.399 32.135 31.700 0.059 0.000 0.796 113 V N 0.680 120.661 119.914 0.112 0.000 2.531 113 V HA 0.374 4.495 4.120 0.002 0.000 0.301 113 V C -0.379 175.793 176.094 0.129 0.000 1.034 113 V CA -0.502 61.862 62.300 0.107 0.000 0.865 113 V CB 1.984 33.869 31.823 0.104 0.000 0.995 113 V HN 0.005 nan 8.190 nan 0.000 0.424 114 Q N 3.583 123.463 119.800 0.134 0.000 2.340 114 Q HA 0.610 4.951 4.340 0.002 0.000 0.276 114 Q C -0.530 175.582 176.000 0.185 0.000 1.048 114 Q CA -0.865 55.070 55.803 0.220 0.000 0.832 114 Q CB 3.354 32.270 28.738 0.298 0.000 1.373 114 Q HN 0.560 nan 8.270 nan 0.000 0.409 115 R N 0.190 120.743 120.500 0.088 0.000 2.712 115 R HA 0.609 4.950 4.340 0.002 0.000 0.132 115 R C 0.148 176.339 176.300 -0.182 0.000 1.923 115 R CA 0.465 56.539 56.100 -0.042 0.000 1.539 115 R CB -0.041 30.195 30.300 -0.107 0.000 1.362 115 R HN 0.743 nan 8.270 nan 0.000 0.472 116 G N -0.788 107.673 108.800 -0.565 0.000 2.576 116 G HA2 0.381 4.342 3.960 0.002 0.000 0.290 116 G HA3 0.381 4.342 3.960 0.002 0.000 0.290 116 G C -1.392 173.082 174.900 -0.709 0.000 1.442 116 G CA -0.008 44.712 45.100 -0.634 0.000 0.792 116 G HN 0.150 nan 8.290 nan 0.000 0.491 117 T N 0.236 114.517 114.554 -0.455 0.000 3.102 117 T HA -0.203 4.149 4.350 0.002 0.000 0.447 117 T C 0.529 175.022 174.700 -0.345 0.000 0.772 117 T CA 1.375 63.320 62.100 -0.257 0.000 2.328 117 T CB -1.380 67.391 68.868 -0.162 0.000 1.672 117 T HN 0.630 nan 8.240 nan 0.000 0.625 118 F N -0.236 119.707 119.950 -0.012 0.000 2.582 118 F HA 0.323 4.851 4.527 0.001 0.000 0.290 118 F C 1.342 177.131 175.800 -0.017 0.000 1.115 118 F CA -0.031 57.952 58.000 -0.028 0.000 1.445 118 F CB 0.797 39.781 39.000 -0.026 0.000 1.126 118 F HN 0.344 nan 8.300 nan 0.000 0.574 119 V N 0.894 120.929 119.914 0.202 0.000 2.445 119 V HA 0.215 4.337 4.120 0.002 0.000 0.283 119 V C -0.632 175.590 176.094 0.213 0.000 1.014 119 V CA -1.006 61.404 62.300 0.184 0.000 0.852 119 V CB 1.395 33.324 31.823 0.177 0.000 1.021 119 V HN 0.090 nan 8.190 nan 0.000 0.435 120 E N 4.247 124.565 120.200 0.196 0.000 2.197 120 E HA 0.508 4.859 4.350 0.002 0.000 0.281 120 E C -1.571 175.199 176.600 0.284 0.000 0.995 120 E CA -0.655 55.860 56.400 0.191 0.000 0.808 120 E CB 1.466 31.223 29.700 0.094 0.000 1.093 120 E HN 0.506 nan 8.360 nan 0.000 0.394 121 F N 5.391 125.408 119.950 0.110 0.000 2.375 121 F HA 0.429 4.957 4.527 0.002 0.000 0.361 121 F C -0.350 175.440 175.800 -0.017 0.000 1.117 121 F CA -0.559 57.466 58.000 0.042 0.000 1.037 121 F CB 0.545 39.586 39.000 0.068 0.000 1.192 121 F HN 0.449 nan 8.300 nan 0.000 0.452 122 R N 3.798 124.020 120.500 -0.464 0.000 2.730 122 R HA 0.380 4.721 4.340 0.002 0.000 0.228 122 R C 0.837 176.758 176.300 -0.632 0.000 1.312 122 R CA -0.745 55.137 56.100 -0.363 0.000 1.093 122 R CB 0.375 30.559 30.300 -0.193 0.000 1.583 122 R HN 0.595 nan 8.270 nan 0.000 0.535 123 N N -0.154 118.333 118.700 -0.356 0.000 2.039 123 N HA -0.128 4.613 4.740 0.002 0.000 0.193 123 N C 1.314 176.615 175.510 -0.348 0.000 1.044 123 N CA 1.664 54.521 53.050 -0.323 0.000 0.847 123 N CB -0.130 38.228 38.487 -0.216 0.000 1.030 123 N HN 0.693 nan 8.380 nan 0.000 0.422 124 G N -0.452 108.181 108.800 -0.278 0.000 3.575 124 G HA2 0.428 4.390 3.960 0.002 0.000 0.273 124 G HA3 0.428 4.390 3.960 0.002 0.000 0.273 124 G C -0.297 174.605 174.900 0.004 0.000 1.053 124 G CA -0.191 44.839 45.100 -0.116 0.000 0.803 124 G HN 0.225 nan 8.290 nan 0.000 0.528 125 M N -2.169 117.289 119.600 -0.237 0.000 2.605 125 M HA 0.571 5.052 4.480 0.002 0.000 0.281 125 M C -1.847 174.258 176.300 -0.325 0.000 1.166 125 M CA -0.920 54.290 55.300 -0.150 0.000 0.875 125 M CB 1.053 33.739 32.600 0.144 0.000 1.732 125 M HN -0.183 nan 8.290 nan 0.000 0.504 126 F N 1.187 121.118 119.950 -0.032 0.000 2.377 126 F HA 0.551 5.079 4.527 0.002 0.000 0.328 126 F C 0.556 176.364 175.800 0.013 0.000 1.094 126 F CA -0.231 57.785 58.000 0.027 0.000 1.093 126 F CB 0.883 39.952 39.000 0.115 0.000 1.214 126 F HN 0.643 nan 8.300 nan 0.000 0.518 127 N N 1.434 120.254 118.700 0.200 0.000 2.354 127 N HA 0.487 5.228 4.740 0.002 0.000 0.287 127 N C -1.976 173.514 175.510 -0.033 0.000 1.016 127 N CA -0.179 52.901 53.050 0.050 0.000 0.871 127 N CB 1.798 40.311 38.487 0.043 0.000 1.299 127 N HN 0.372 nan 8.380 nan 0.000 0.482 128 V N 1.787 121.514 119.914 -0.313 0.000 2.540 128 V HA 0.474 4.595 4.120 0.002 0.000 0.302 128 V C -0.189 175.690 176.094 -0.359 0.000 1.035 128 V CA -0.689 61.381 62.300 -0.384 0.000 0.873 128 V CB 1.523 32.955 31.823 -0.652 0.000 0.992 128 V HN 0.694 nan 8.190 nan 0.000 0.428 129 S N 5.141 120.783 115.700 -0.097 0.000 2.733 129 S HA 0.539 5.010 4.470 0.002 0.000 0.294 129 S C -2.098 172.548 174.600 0.075 0.000 1.149 129 S CA -1.291 56.876 58.200 -0.054 0.000 1.034 129 S CB 2.189 65.308 63.200 -0.136 0.000 1.015 129 S HN 0.510 nan 8.310 nan 0.000 0.486 130 P HA 0.025 nan 4.420 nan 0.000 0.217 130 P C 1.321 178.726 177.300 0.174 0.000 1.150 130 P CA 0.529 63.736 63.100 0.178 0.000 0.832 130 P CB 0.157 32.023 31.700 0.277 0.000 0.787 131 I N -2.041 118.423 120.570 -0.176 0.000 2.500 131 I HA 0.151 4.322 4.170 0.002 0.000 0.252 131 I C 0.487 176.503 176.117 -0.167 0.000 1.142 131 I CA 0.961 62.171 61.300 -0.150 0.000 1.451 131 I CB -0.316 37.402 38.000 -0.470 0.000 1.093 131 I HN 0.045 nan 8.210 nan 0.000 0.430 132 G N 0.781 109.384 108.800 -0.329 0.000 2.911 132 G HA2 -0.176 3.785 3.960 0.002 0.000 0.686 132 G HA3 -0.176 3.785 3.960 0.002 0.000 0.686 132 G C 0.120 174.794 174.900 -0.376 0.000 1.136 132 G CA -0.411 44.304 45.100 -0.642 0.000 0.764 132 G HN 0.304 nan 8.290 nan 0.000 0.626 133 R N 0.921 121.241 120.500 -0.300 0.000 2.280 133 R HA 0.003 4.344 4.340 0.002 0.000 0.207 133 R C 1.476 177.679 176.300 -0.161 0.000 1.043 133 R CA 0.775 56.766 56.100 -0.181 0.000 1.006 133 R CB 0.007 30.235 30.300 -0.120 0.000 0.885 133 R HN 0.433 nan 8.270 nan 0.000 0.467 134 N N 1.124 119.698 118.700 -0.210 0.000 2.449 134 N HA -0.027 4.714 4.740 0.002 0.000 0.191 134 N C 0.646 176.085 175.510 -0.118 0.000 1.161 134 N CA 0.254 53.213 53.050 -0.151 0.000 0.863 134 N CB -0.121 38.268 38.487 -0.163 0.000 0.980 134 N HN 0.298 nan 8.380 nan 0.000 0.458 135 C N 0.090 119.316 119.300 -0.123 0.000 2.500 135 C HA 0.615 5.076 4.460 0.002 0.000 0.367 135 C C 1.566 176.530 174.990 -0.044 0.000 1.283 135 C CA -1.349 57.624 59.018 -0.076 0.000 2.456 135 C CB 0.380 28.072 27.740 -0.079 0.000 2.457 135 C HN 0.373 nan 8.230 nan 0.000 0.632 136 S N 0.653 116.340 115.700 -0.020 0.000 2.634 136 S HA 0.171 4.642 4.470 0.002 0.000 0.261 136 S C 0.877 175.479 174.600 0.003 0.000 1.271 136 S CA 0.404 58.600 58.200 -0.008 0.000 0.985 136 S CB 0.691 63.892 63.200 0.001 0.000 0.968 136 S HN 0.946 nan 8.310 nan 0.000 0.568 137 Q N 0.815 120.620 119.800 0.008 0.000 2.084 137 Q HA -0.174 4.167 4.340 0.002 0.000 0.202 137 Q C 2.389 178.407 176.000 0.030 0.000 0.978 137 Q CA 2.492 58.305 55.803 0.017 0.000 0.844 137 Q CB -0.747 28.000 28.738 0.015 0.000 0.898 137 Q HN 0.965 nan 8.270 nan 0.000 0.426 138 Q N -0.587 119.229 119.800 0.028 0.000 2.124 138 Q HA -0.160 4.181 4.340 0.002 0.000 0.202 138 Q C 1.763 177.793 176.000 0.051 0.000 0.977 138 Q CA 1.725 57.550 55.803 0.036 0.000 0.850 138 Q CB -0.367 28.389 28.738 0.029 0.000 0.901 138 Q HN 0.441 nan 8.270 nan 0.000 0.429 139 E N 0.947 121.175 120.200 0.046 0.000 2.077 139 E HA -0.144 4.207 4.350 0.002 0.000 0.193 139 E C 2.166 178.826 176.600 0.100 0.000 0.989 139 E CA 0.967 57.405 56.400 0.064 0.000 0.800 139 E CB -0.051 29.672 29.700 0.038 0.000 0.746 139 E HN 0.345 nan 8.360 nan 0.000 0.452 140 R N 0.847 121.392 120.500 0.075 0.000 2.117 140 R HA -0.180 4.161 4.340 0.002 0.000 0.243 140 R C 1.774 178.175 176.300 0.168 0.000 1.143 140 R CA 1.681 57.846 56.100 0.108 0.000 0.968 140 R CB -0.170 30.169 30.300 0.066 0.000 0.863 140 R HN 0.230 nan 8.270 nan 0.000 0.444 141 D N 0.179 120.649 120.400 0.117 0.000 2.120 141 D HA -0.109 4.532 4.640 0.002 0.000 0.202 141 D C 1.734 178.096 176.300 0.102 0.000 0.972 141 D CA 1.039 55.099 54.000 0.101 0.000 0.837 141 D CB -0.218 40.622 40.800 0.066 0.000 0.989 141 D HN 0.317 nan 8.370 nan 0.000 0.469 142 E N 0.037 120.298 120.200 0.101 0.000 2.118 142 E HA -0.180 4.172 4.350 0.002 0.000 0.195 142 E C 1.874 178.539 176.600 0.109 0.000 0.992 142 E CA 0.618 57.070 56.400 0.086 0.000 0.804 142 E CB -0.194 29.556 29.700 0.084 0.000 0.741 142 E HN 0.230 nan 8.360 nan 0.000 0.458 143 F N 1.866 121.836 119.950 0.034 0.000 2.060 143 F HA -0.155 4.373 4.527 0.003 0.000 0.295 143 F C 2.340 178.167 175.800 0.046 0.000 1.120 143 F CA 1.711 59.737 58.000 0.043 0.000 1.205 143 F CB -0.123 38.909 39.000 0.054 0.000 0.986 143 F HN -0.109 nan 8.300 nan 0.000 0.470 144 E N 0.233 120.521 120.200 0.147 0.000 2.114 144 E HA -0.305 4.046 4.350 0.002 0.000 0.199 144 E C 1.903 178.438 176.600 -0.109 0.000 1.008 144 E CA 1.702 58.123 56.400 0.034 0.000 0.810 144 E CB -0.206 29.574 29.700 0.133 0.000 0.739 144 E HN 0.436 nan 8.360 nan 0.000 0.456 145 N N 0.973 119.632 118.700 -0.069 0.000 2.013 145 N HA -0.196 4.545 4.740 0.002 0.000 0.195 145 N C 1.988 177.398 175.510 -0.166 0.000 1.051 145 N CA 0.924 53.924 53.050 -0.083 0.000 0.851 145 N CB -0.857 37.608 38.487 -0.038 0.000 1.044 145 N HN 0.191 nan 8.380 nan 0.000 0.422 146 L N 0.956 122.055 121.223 -0.207 0.000 2.054 146 L HA -0.302 4.039 4.340 0.002 0.000 0.220 146 L C 1.824 178.489 176.870 -0.343 0.000 1.081 146 L CA 2.084 56.771 54.840 -0.254 0.000 0.780 146 L CB -0.511 41.395 42.059 -0.254 0.000 0.893 146 L HN 0.258 nan 8.230 nan 0.000 0.438 147 D N -0.938 119.148 120.400 -0.525 0.000 2.224 147 D HA -0.176 4.465 4.640 0.002 0.000 0.205 147 D C 2.163 178.351 176.300 -0.186 0.000 0.965 147 D CA 0.825 54.582 54.000 -0.406 0.000 0.852 147 D CB 0.171 40.654 40.800 -0.528 0.000 0.947 147 D HN 0.173 nan 8.370 nan 0.000 0.494 148 K N 0.075 120.387 120.400 -0.146 0.000 2.152 148 K HA -0.158 4.164 4.320 0.002 0.000 0.206 148 K C 1.923 178.437 176.600 -0.143 0.000 1.048 148 K CA 0.962 57.222 56.287 -0.044 0.000 0.933 148 K CB 0.027 32.512 32.500 -0.025 0.000 0.721 148 K HN 0.316 nan 8.250 nan 0.000 0.447 149 E N 0.079 120.122 120.200 -0.261 0.000 2.307 149 E HA -0.020 4.332 4.350 0.002 0.000 0.195 149 E C 1.480 177.736 176.600 -0.573 0.000 0.975 149 E CA 0.227 56.424 56.400 -0.339 0.000 0.878 149 E CB 0.465 30.052 29.700 -0.189 0.000 0.845 149 E HN 0.170 nan 8.360 nan 0.000 0.488 150 R N -0.662 119.533 120.500 -0.508 0.000 2.335 150 R HA 0.099 4.440 4.340 0.002 0.000 0.210 150 R C -0.218 175.892 176.300 -0.316 0.000 0.892 150 R CA 0.047 55.915 56.100 -0.386 0.000 1.048 150 R CB 0.403 30.583 30.300 -0.199 0.000 1.067 150 R HN 0.158 nan 8.270 nan 0.000 0.524 151 H N -0.080 118.942 119.070 -0.079 0.000 2.713 151 H HA -0.161 4.396 4.556 0.002 0.000 0.311 151 H C 1.091 176.390 175.328 -0.049 0.000 1.175 151 H CA 0.950 56.958 56.048 -0.066 0.000 1.143 151 H CB -2.287 27.439 29.762 -0.060 0.000 1.434 151 H HN 0.283 nan 8.280 nan 0.000 0.418 152 I N 0.091 120.680 120.570 0.032 0.000 2.163 152 I HA -0.290 3.881 4.170 0.002 0.000 0.243 152 I C 2.686 178.866 176.117 0.105 0.000 1.085 152 I CA 1.584 62.928 61.300 0.072 0.000 1.347 152 I CB -0.221 37.849 38.000 0.117 0.000 1.044 152 I HN 0.229 nan 8.210 nan 0.000 0.408 153 R N 0.226 120.812 120.500 0.143 0.000 2.120 153 R HA -0.195 4.146 4.340 0.002 0.000 0.234 153 R C 2.231 178.432 176.300 -0.165 0.000 1.123 153 R CA 1.372 57.521 56.100 0.082 0.000 0.975 153 R CB -0.330 30.097 30.300 0.212 0.000 0.866 153 R HN 0.464 nan 8.270 nan 0.000 0.446 154 E N 0.948 121.101 120.200 -0.080 0.000 2.072 154 E HA -0.160 4.192 4.350 0.002 0.000 0.191 154 E C 1.725 178.235 176.600 -0.149 0.000 0.985 154 E CA 1.000 57.319 56.400 -0.137 0.000 0.801 154 E CB 0.247 29.897 29.700 -0.084 0.000 0.750 154 E HN 0.137 nan 8.360 nan 0.000 0.452 155 K N 0.332 120.688 120.400 -0.074 0.000 2.026 155 K HA -0.169 4.152 4.320 0.002 0.000 0.208 155 K C 2.202 178.736 176.600 -0.110 0.000 1.048 155 K CA 0.677 56.920 56.287 -0.073 0.000 0.929 155 K CB -0.283 32.204 32.500 -0.022 0.000 0.713 155 K HN 0.160 nan 8.250 nan 0.000 0.439 156 L N 1.526 122.689 121.223 -0.099 0.000 2.046 156 L HA -0.118 4.223 4.340 0.002 0.000 0.208 156 L C 2.148 178.899 176.870 -0.198 0.000 1.077 156 L CA 1.350 56.149 54.840 -0.069 0.000 0.747 156 L CB -0.488 41.625 42.059 0.090 0.000 0.896 156 L HN 0.135 nan 8.230 nan 0.000 0.432 157 I N -1.353 118.953 120.570 -0.440 0.000 2.179 157 I HA -0.321 3.850 4.170 0.002 0.000 0.242 157 I C 2.667 178.479 176.117 -0.507 0.000 1.088 157 I CA 1.030 61.961 61.300 -0.616 0.000 1.357 157 I CB -0.301 37.283 38.000 -0.693 0.000 1.051 157 I HN 0.223 nan 8.210 nan 0.000 0.409 158 R N 0.677 120.981 120.500 -0.328 0.000 2.081 158 R HA -0.189 4.153 4.340 0.002 0.000 0.235 158 R C 2.199 178.380 176.300 -0.199 0.000 1.131 158 R CA 1.612 57.569 56.100 -0.240 0.000 0.960 158 R CB -0.141 30.059 30.300 -0.166 0.000 0.856 158 R HN 0.433 nan 8.270 nan 0.000 0.436 159 E N 0.047 120.145 120.200 -0.170 0.000 2.077 159 E HA -0.200 4.152 4.350 0.002 0.000 0.193 159 E C 1.861 178.370 176.600 -0.153 0.000 0.989 159 E CA 0.905 57.219 56.400 -0.142 0.000 0.800 159 E CB 0.011 29.647 29.700 -0.108 0.000 0.746 159 E HN 0.102 nan 8.360 nan 0.000 0.452 160 L N 1.260 122.407 121.223 -0.127 0.000 2.046 160 L HA -0.172 4.170 4.340 0.002 0.000 0.208 160 L C 1.969 178.876 176.870 0.062 0.000 1.077 160 L CA 1.760 56.607 54.840 0.011 0.000 0.747 160 L CB -0.609 41.548 42.059 0.164 0.000 0.896 160 L HN 0.009 nan 8.230 nan 0.000 0.432 161 K N -0.663 119.669 120.400 -0.112 0.000 2.103 161 K HA -0.130 4.191 4.320 0.002 0.000 0.204 161 K C 1.963 178.540 176.600 -0.040 0.000 1.052 161 K CA 1.011 57.282 56.287 -0.025 0.000 0.945 161 K CB -0.046 32.375 32.500 -0.132 0.000 0.722 161 K HN 0.368 nan 8.250 nan 0.000 0.443 162 E N 0.735 120.869 120.200 -0.111 0.000 2.051 162 E HA -0.181 4.170 4.350 0.002 0.000 0.192 162 E C 2.123 178.606 176.600 -0.193 0.000 0.991 162 E CA 1.103 57.428 56.400 -0.126 0.000 0.799 162 E CB -0.129 29.493 29.700 -0.131 0.000 0.748 162 E HN 0.329 nan 8.360 nan 0.000 0.449 163 A N 0.550 123.177 122.820 -0.322 0.000 1.940 163 A HA -0.123 4.198 4.320 0.002 0.000 0.219 163 A C 1.068 178.171 177.584 -0.802 0.000 1.176 163 A CA 1.158 52.788 52.037 -0.679 0.000 0.631 163 A CB -0.232 18.122 19.000 -1.076 0.000 0.814 163 A HN 0.248 nan 8.150 nan 0.000 0.446 164 F N -1.086 118.763 119.950 -0.168 0.000 2.577 164 F HA 0.270 4.798 4.527 0.002 0.000 0.342 164 F C -1.724 174.030 175.800 -0.077 0.000 1.479 164 F CA -1.485 56.322 58.000 -0.321 0.000 1.110 164 F CB 1.406 40.056 39.000 -0.583 0.000 1.306 164 F HN 0.102 nan 8.300 nan 0.000 0.554 165 P HA -0.147 nan 4.420 nan 0.000 0.222 165 P C 0.995 178.403 177.300 0.181 0.000 1.153 165 P CA 1.357 64.535 63.100 0.131 0.000 0.798 165 P CB 0.151 31.889 31.700 0.064 0.000 0.796 166 D N -1.845 118.689 120.400 0.224 0.000 2.363 166 D HA -0.152 4.489 4.640 0.002 0.000 0.220 166 D C 1.202 177.716 176.300 0.356 0.000 0.994 166 D CA 0.441 54.593 54.000 0.253 0.000 0.890 166 D CB -0.801 40.146 40.800 0.244 0.000 0.906 166 D HN 0.127 nan 8.370 nan 0.000 0.530 167 Y N 0.749 121.132 120.300 0.137 0.000 2.516 167 Y HA 0.027 4.578 4.550 0.002 0.000 0.291 167 Y C 0.773 176.673 175.900 0.001 0.000 1.131 167 Y CA -0.003 58.137 58.100 0.067 0.000 1.281 167 Y CB -0.248 38.251 38.460 0.064 0.000 1.013 167 Y HN -0.082 nan 8.280 nan 0.000 0.554 168 Q N 0.086 119.991 119.800 0.175 0.000 2.457 168 Q HA -0.198 4.144 4.340 0.002 0.000 0.333 168 Q C -1.042 174.957 176.000 -0.001 0.000 1.448 168 Q CA 0.654 56.500 55.803 0.070 0.000 0.891 168 Q CB -2.103 26.647 28.738 0.020 0.000 1.142 168 Q HN 0.450 nan 8.270 nan 0.000 0.375 169 L N -0.693 120.540 121.223 0.017 0.000 2.319 169 L HA 0.913 5.254 4.340 0.002 0.000 0.267 169 L C 0.281 177.020 176.870 -0.219 0.000 1.011 169 L CA -0.858 53.881 54.840 -0.169 0.000 0.818 169 L CB 1.978 43.857 42.059 -0.300 0.000 1.316 169 L HN 0.312 nan 8.230 nan 0.000 0.432 170 A N 0.981 123.544 122.820 -0.428 0.000 2.355 170 A HA 0.776 5.097 4.320 0.002 0.000 0.324 170 A C -1.767 175.353 177.584 -0.774 0.000 1.117 170 A CA -0.319 51.489 52.037 -0.381 0.000 0.785 170 A CB 0.946 19.828 19.000 -0.197 0.000 1.254 170 A HN 0.569 nan 8.150 nan 0.000 0.453 171 Y N 1.042 121.222 120.300 -0.199 0.000 2.426 171 Y HA 0.480 5.031 4.550 0.002 0.000 0.325 171 Y C 0.602 176.470 175.900 -0.053 0.000 0.989 171 Y CA -0.247 57.803 58.100 -0.083 0.000 1.284 171 Y CB 2.011 40.462 38.460 -0.015 0.000 1.104 171 Y HN 0.588 nan 8.280 nan 0.000 0.481 172 S N 2.845 118.572 115.700 0.045 0.000 2.442 172 S HA 0.514 4.985 4.470 0.002 0.000 0.297 172 S C -0.948 173.811 174.600 0.265 0.000 1.131 172 S CA -0.620 57.679 58.200 0.164 0.000 1.092 172 S CB 1.060 64.413 63.200 0.256 0.000 0.998 172 S HN 0.524 nan 8.310 nan 0.000 0.478 173 V N 6.006 126.058 119.914 0.231 0.000 2.257 173 V HA 0.784 4.905 4.120 0.002 0.000 0.269 173 V C 0.339 176.560 176.094 0.211 0.000 1.040 173 V CA 0.080 62.536 62.300 0.260 0.000 0.813 173 V CB 0.044 31.996 31.823 0.214 0.000 1.065 173 V HN 0.968 nan 8.190 nan 0.000 0.457 174 G N 3.892 112.825 108.800 0.222 0.000 2.417 174 G HA2 0.727 4.689 3.960 0.002 0.000 0.334 174 G HA3 0.727 4.689 3.960 0.002 0.000 0.334 174 G C 0.183 175.192 174.900 0.180 0.000 1.150 174 G CA -0.112 45.101 45.100 0.188 0.000 0.923 174 G HN 1.898 nan 8.290 nan 0.000 0.485 175 G N 0.024 108.917 108.800 0.155 0.000 2.733 175 G HA2 -0.181 3.781 3.960 0.002 0.000 0.686 175 G HA3 -0.181 3.781 3.960 0.002 0.000 0.686 175 G C 0.606 175.607 174.900 0.168 0.000 1.373 175 G CA 0.243 45.429 45.100 0.144 0.000 0.838 175 G HN 0.751 nan 8.290 nan 0.000 0.588 176 Q N -0.332 119.562 119.800 0.156 0.000 2.096 176 Q HA -0.105 4.237 4.340 0.002 0.000 0.204 176 Q C 2.470 178.653 176.000 0.306 0.000 0.982 176 Q CA 2.185 58.108 55.803 0.199 0.000 0.850 176 Q CB -0.059 28.778 28.738 0.165 0.000 0.901 176 Q HN 0.992 nan 8.270 nan 0.000 0.422 177 I N -3.837 116.861 120.570 0.213 0.000 4.240 177 I HA 0.309 4.480 4.170 0.002 0.000 0.331 177 I C 0.221 176.373 176.117 0.059 0.000 1.381 177 I CA -0.507 60.856 61.300 0.106 0.000 1.136 177 I CB 0.947 38.870 38.000 -0.128 0.000 1.137 177 I HN -0.076 nan 8.210 nan 0.000 0.411 178 S N 1.070 116.875 115.700 0.175 0.000 2.720 178 S HA 0.824 5.295 4.470 0.002 0.000 0.287 178 S C -0.887 173.901 174.600 0.313 0.000 1.168 178 S CA -0.637 57.646 58.200 0.139 0.000 0.832 178 S CB 2.059 65.268 63.200 0.017 0.000 1.166 178 S HN 0.344 nan 8.310 nan 0.000 0.493 179 F N -0.781 119.270 119.950 0.170 0.000 2.601 179 F HA 0.767 5.296 4.527 0.002 0.000 0.309 179 F C -1.233 174.677 175.800 0.184 0.000 1.089 179 F CA -1.002 57.105 58.000 0.177 0.000 0.940 179 F CB 0.803 39.916 39.000 0.189 0.000 1.273 179 F HN 0.383 nan 8.300 nan 0.000 0.450 180 D N 2.065 122.634 120.400 0.282 0.000 2.255 180 D HA 0.523 5.165 4.640 0.002 0.000 0.249 180 D C -0.645 175.706 176.300 0.085 0.000 1.078 180 D CA -0.122 53.993 54.000 0.193 0.000 0.896 180 D CB 2.339 43.325 40.800 0.311 0.000 1.194 180 D HN 0.444 nan 8.370 nan 0.000 0.429 181 V N 2.912 122.853 119.914 0.045 0.000 2.531 181 V HA 0.630 4.751 4.120 0.002 0.000 0.301 181 V C -0.465 175.544 176.094 -0.142 0.000 1.034 181 V CA -0.860 61.324 62.300 -0.193 0.000 0.865 181 V CB 0.689 32.524 31.823 0.021 0.000 0.995 181 V HN 0.495 nan 8.190 nan 0.000 0.424 182 F N 2.992 122.876 119.950 -0.110 0.000 2.693 182 F HA 0.801 5.329 4.527 0.002 0.000 0.309 182 F C -3.129 172.537 175.800 -0.223 0.000 1.129 182 F CA -2.990 54.948 58.000 -0.105 0.000 0.948 182 F CB 1.369 40.422 39.000 0.088 0.000 1.315 182 F HN 0.224 nan 8.300 nan 0.000 0.447 183 P HA -0.057 nan 4.420 nan 0.000 0.263 183 P C -0.770 176.479 177.300 -0.086 0.000 1.168 183 P CA 0.114 62.969 63.100 -0.409 0.000 0.759 183 P CB 0.498 31.463 31.700 -1.226 0.000 0.782 184 K N 2.377 122.746 120.400 -0.052 0.000 2.550 184 K HA 0.111 4.432 4.320 0.002 0.000 0.280 184 K C 1.411 178.085 176.600 0.124 0.000 0.987 184 K CA 1.088 57.424 56.287 0.081 0.000 1.048 184 K CB -0.549 31.980 32.500 0.049 0.000 0.879 184 K HN 0.877 nan 8.250 nan 0.000 0.491 185 G N 2.269 111.211 108.800 0.236 0.000 2.176 185 G HA2 -0.196 3.766 3.960 0.002 0.000 0.253 185 G HA3 -0.196 3.766 3.960 0.002 0.000 0.253 185 G C -0.112 175.049 174.900 0.435 0.000 0.979 185 G CA -0.187 45.079 45.100 0.277 0.000 0.641 185 G HN 0.688 nan 8.290 nan 0.000 0.530 186 W N 2.668 123.954 121.300 -0.023 0.000 3.223 186 W HA 0.407 5.068 4.660 0.002 0.000 0.389 186 W C 0.995 176.994 176.519 -0.867 0.000 1.118 186 W CA -0.689 56.428 57.345 -0.379 0.000 1.902 186 W CB -0.408 28.812 29.460 -0.401 0.000 1.094 186 W HN 0.562 nan 8.180 nan 0.000 0.666 187 D N -1.251 118.963 120.400 -0.311 0.000 2.380 187 D HA 0.036 4.677 4.640 0.002 0.000 0.254 187 D C 1.233 177.433 176.300 -0.167 0.000 1.288 187 D CA -0.145 53.677 54.000 -0.295 0.000 1.008 187 D CB 0.831 41.717 40.800 0.143 0.000 1.099 187 D HN -0.128 nan 8.370 nan 0.000 0.537 188 K N -1.263 119.083 120.400 -0.090 0.000 2.286 188 K HA -0.164 4.157 4.320 0.002 0.000 0.203 188 K C 1.997 178.521 176.600 -0.128 0.000 1.045 188 K CA 1.645 57.882 56.287 -0.084 0.000 0.935 188 K CB -0.556 31.907 32.500 -0.061 0.000 0.737 188 K HN 0.687 nan 8.250 nan 0.000 0.460 189 T N -1.862 112.623 114.554 -0.115 0.000 2.929 189 T HA -0.216 4.135 4.350 0.002 0.000 0.271 189 T C 1.725 176.337 174.700 -0.146 0.000 1.085 189 T CA 0.685 62.698 62.100 -0.146 0.000 1.125 189 T CB -0.483 68.317 68.868 -0.113 0.000 0.874 189 T HN 0.293 nan 8.240 nan 0.000 0.494 190 Y N 1.914 122.083 120.300 -0.219 0.000 2.181 190 Y HA -0.299 4.252 4.550 0.002 0.000 0.284 190 Y C 2.731 178.431 175.900 -0.334 0.000 1.179 190 Y CA 1.518 59.463 58.100 -0.258 0.000 1.179 190 Y CB -0.730 37.563 38.460 -0.278 0.000 0.973 190 Y HN 0.613 nan 8.280 nan 0.000 0.519 191 C N -1.871 117.267 119.300 -0.269 0.000 2.456 191 C HA 0.003 4.464 4.460 0.002 0.000 0.279 191 C C 2.275 176.938 174.990 -0.546 0.000 1.427 191 C CA -0.179 58.533 59.018 -0.510 0.000 1.778 191 C CB -1.646 25.376 27.740 -1.197 0.000 1.842 191 C HN 0.468 nan 8.230 nan 0.000 0.531 192 L N 2.356 123.315 121.223 -0.441 0.000 2.265 192 L HA -0.141 4.200 4.340 0.002 0.000 0.215 192 L C 3.049 179.713 176.870 -0.344 0.000 1.117 192 L CA 2.062 56.703 54.840 -0.332 0.000 0.782 192 L CB -1.133 40.771 42.059 -0.258 0.000 0.914 192 L HN 0.661 nan 8.230 nan 0.000 0.441 193 Q N -2.075 117.375 119.800 -0.583 0.000 2.224 193 Q HA -0.167 4.174 4.340 0.002 0.000 0.203 193 Q C 1.454 177.154 176.000 -0.499 0.000 0.970 193 Q CA 1.390 56.816 55.803 -0.628 0.000 0.865 193 Q CB -0.443 27.732 28.738 -0.939 0.000 0.922 193 Q HN 0.367 nan 8.270 nan 0.000 0.445 194 F N -0.080 119.826 119.950 -0.075 0.000 2.797 194 F HA 0.193 4.722 4.527 0.002 0.000 0.302 194 F C 1.379 177.292 175.800 0.188 0.000 1.130 194 F CA -0.092 57.999 58.000 0.151 0.000 1.387 194 F CB 0.685 39.957 39.000 0.453 0.000 1.107 194 F HN -0.062 nan 8.300 nan 0.000 0.577 195 V N -0.893 119.125 119.914 0.173 0.000 3.294 195 V HA -0.052 4.069 4.120 0.002 0.000 0.255 195 V C 1.924 178.129 176.094 0.185 0.000 1.528 195 V CA 0.575 62.991 62.300 0.193 0.000 1.086 195 V CB 0.431 32.269 31.823 0.024 0.000 0.906 195 V HN 0.234 nan 8.190 nan 0.000 0.433 196 E N 0.609 120.836 120.200 0.045 0.000 2.204 196 E HA -0.210 4.142 4.350 0.002 0.000 0.195 196 E C 1.328 177.947 176.600 0.032 0.000 0.990 196 E CA 1.611 58.023 56.400 0.021 0.000 0.821 196 E CB -0.256 29.411 29.700 -0.055 0.000 0.750 196 E HN 0.586 nan 8.360 nan 0.000 0.477 197 N N 0.935 119.650 118.700 0.025 0.000 2.376 197 N HA -0.048 4.693 4.740 0.002 0.000 0.177 197 N C 0.938 176.422 175.510 -0.043 0.000 1.024 197 N CA 0.924 53.969 53.050 -0.007 0.000 0.893 197 N CB 0.154 38.636 38.487 -0.008 0.000 0.980 197 N HN 0.310 nan 8.380 nan 0.000 0.439 198 D N -0.484 119.878 120.400 -0.063 0.000 2.355 198 D HA 0.073 4.715 4.640 0.002 0.000 0.206 198 D C -0.233 175.705 176.300 -0.604 0.000 1.010 198 D CA 0.441 54.241 54.000 -0.333 0.000 0.875 198 D CB 0.453 41.010 40.800 -0.406 0.000 0.966 198 D HN 0.072 nan 8.370 nan 0.000 0.512 199 F N 0.920 120.880 119.950 0.017 0.000 2.532 199 F HA 0.247 4.775 4.527 0.002 0.000 0.321 199 F C 1.473 177.270 175.800 -0.005 0.000 1.089 199 F CA -0.846 57.163 58.000 0.015 0.000 0.926 199 F CB 1.841 40.857 39.000 0.027 0.000 1.168 199 F HN -0.366 nan 8.300 nan 0.000 0.459 200 E N 0.278 120.578 120.200 0.167 0.000 2.299 200 E HA -0.009 4.342 4.350 0.002 0.000 0.193 200 E C 0.596 177.239 176.600 0.072 0.000 0.998 200 E CA 0.701 57.150 56.400 0.081 0.000 0.851 200 E CB 0.370 30.097 29.700 0.044 0.000 0.795 200 E HN 0.608 nan 8.360 nan 0.000 0.492 201 T N -1.317 113.305 114.554 0.114 0.000 2.909 201 T HA 0.639 4.991 4.350 0.002 0.000 0.299 201 T C -0.839 173.878 174.700 0.029 0.000 1.073 201 T CA -0.782 61.338 62.100 0.034 0.000 0.999 201 T CB 1.459 70.345 68.868 0.031 0.000 1.098 201 T HN -0.072 nan 8.240 nan 0.000 0.477 202 I N 3.861 124.380 120.570 -0.085 0.000 2.540 202 I HA 0.297 4.469 4.170 0.002 0.000 0.280 202 I C -0.166 175.883 176.117 -0.113 0.000 1.083 202 I CA -0.818 60.444 61.300 -0.064 0.000 1.080 202 I CB 1.345 39.308 38.000 -0.062 0.000 1.205 202 I HN 0.663 nan 8.210 nan 0.000 0.459 203 H N 5.638 124.731 119.070 0.038 0.000 2.646 203 H HA 0.272 4.830 4.556 0.002 0.000 0.325 203 H C -1.153 174.178 175.328 0.006 0.000 1.075 203 H CA -0.001 56.062 56.048 0.024 0.000 1.421 203 H CB 1.887 31.680 29.762 0.050 0.000 1.461 203 H HN 0.415 nan 8.280 nan 0.000 0.525 204 F N 4.146 124.061 119.950 -0.057 0.000 2.467 204 F HA 0.346 4.874 4.527 0.002 0.000 0.336 204 F C -1.565 174.198 175.800 -0.062 0.000 1.123 204 F CA -0.933 57.051 58.000 -0.027 0.000 0.964 204 F CB 0.626 39.625 39.000 -0.002 0.000 1.136 204 F HN 0.276 nan 8.300 nan 0.000 0.447 205 F N 4.250 123.653 119.950 -0.911 0.000 2.436 205 F HA 0.762 5.290 4.527 0.002 0.000 0.340 205 F C 0.591 175.862 175.800 -0.882 0.000 1.113 205 F CA -0.626 57.034 58.000 -0.567 0.000 1.022 205 F CB 1.838 40.654 39.000 -0.307 0.000 1.128 205 F HN 0.688 nan 8.300 nan 0.000 0.466 206 G N 1.450 110.157 108.800 -0.155 0.000 2.673 206 G HA2 0.339 4.300 3.960 0.002 0.000 0.292 206 G HA3 0.339 4.300 3.960 0.002 0.000 0.292 206 G C -1.223 173.757 174.900 0.133 0.000 1.450 206 G CA -0.811 44.327 45.100 0.064 0.000 0.837 206 G HN 0.555 nan 8.290 nan 0.000 0.505 207 D N -0.713 119.771 120.400 0.140 0.000 2.431 207 D HA 0.135 4.777 4.640 0.002 0.000 0.213 207 D C 0.130 176.478 176.300 0.080 0.000 1.130 207 D CA -0.047 54.010 54.000 0.094 0.000 0.834 207 D CB 0.737 41.597 40.800 0.100 0.000 0.985 207 D HN 0.122 nan 8.370 nan 0.000 0.504 208 K N 1.062 121.528 120.400 0.110 0.000 3.206 208 K HA 0.178 4.499 4.320 0.002 0.000 0.180 208 K C 0.640 177.301 176.600 0.102 0.000 1.088 208 K CA 0.048 56.398 56.287 0.106 0.000 0.872 208 K CB 0.944 33.530 32.500 0.143 0.000 0.976 208 K HN 0.190 nan 8.250 nan 0.000 0.564 209 T N -3.594 110.958 114.554 -0.003 0.000 3.014 209 T HA 0.029 4.380 4.350 0.002 0.000 0.250 209 T C 1.050 175.780 174.700 0.049 0.000 1.060 209 T CA -0.107 61.928 62.100 -0.110 0.000 1.040 209 T CB 0.155 68.602 68.868 -0.702 0.000 0.971 209 T HN 0.132 nan 8.240 nan 0.000 0.497 210 S N 0.932 116.661 115.700 0.048 0.000 2.603 210 S HA 0.297 4.769 4.470 0.002 0.000 0.268 210 S C -0.006 174.622 174.600 0.047 0.000 1.317 210 S CA -0.804 57.455 58.200 0.099 0.000 1.012 210 S CB 0.774 63.989 63.200 0.024 0.000 0.926 210 S HN 0.476 nan 8.310 nan 0.000 0.539 211 E N 0.096 120.189 120.200 -0.177 0.000 2.452 211 E HA 0.320 4.672 4.350 0.002 0.000 0.261 211 E C 1.331 177.767 176.600 -0.273 0.000 0.987 211 E CA 1.167 57.190 56.400 -0.628 0.000 0.926 211 E CB -0.046 29.276 29.700 -0.630 0.000 0.934 211 E HN 1.025 nan 8.360 nan 0.000 0.452 212 G N 2.648 111.311 108.800 -0.229 0.000 2.399 212 G HA2 -0.248 3.713 3.960 0.002 0.000 0.216 212 G HA3 -0.248 3.713 3.960 0.002 0.000 0.216 212 G C 0.585 175.505 174.900 0.034 0.000 1.096 212 G CA -0.170 44.890 45.100 -0.066 0.000 0.650 212 G HN 0.869 nan 8.290 nan 0.000 0.512 213 G N 0.618 109.456 108.800 0.063 0.000 2.636 213 G HA2 0.423 4.384 3.960 0.002 0.000 0.246 213 G HA3 0.423 4.384 3.960 0.002 0.000 0.246 213 G C 0.760 175.773 174.900 0.187 0.000 1.216 213 G CA 0.738 45.914 45.100 0.127 0.000 0.854 213 G HN 1.103 nan 8.290 nan 0.000 0.572 214 N N -0.994 117.823 118.700 0.196 0.000 2.336 214 N HA 0.007 4.748 4.740 0.002 0.000 0.189 214 N C 0.334 175.963 175.510 0.197 0.000 1.113 214 N CA 0.337 53.519 53.050 0.220 0.000 0.858 214 N CB 0.636 39.264 38.487 0.235 0.000 0.970 214 N HN 0.402 nan 8.380 nan 0.000 0.471 215 D N -0.956 119.566 120.400 0.202 0.000 2.398 215 D HA -0.025 4.616 4.640 0.002 0.000 0.210 215 D C 0.896 177.269 176.300 0.121 0.000 1.094 215 D CA -0.219 53.876 54.000 0.157 0.000 0.839 215 D CB -0.065 40.945 40.800 0.350 0.000 0.963 215 D HN 0.193 nan 8.370 nan 0.000 0.506 216 Y N 2.706 123.050 120.300 0.073 0.000 2.097 216 Y HA -0.279 4.272 4.550 0.002 0.000 0.282 216 Y C 1.885 177.835 175.900 0.084 0.000 1.152 216 Y CA 2.005 60.163 58.100 0.096 0.000 1.136 216 Y CB 0.064 38.574 38.460 0.082 0.000 0.975 216 Y HN -0.185 nan 8.280 nan 0.000 0.498 217 E N 0.292 120.508 120.200 0.027 0.000 2.085 217 E HA -0.206 4.145 4.350 0.002 0.000 0.194 217 E C 2.237 178.705 176.600 -0.220 0.000 0.994 217 E CA 1.789 58.131 56.400 -0.096 0.000 0.801 217 E CB -0.484 29.247 29.700 0.052 0.000 0.743 217 E HN 0.670 nan 8.360 nan 0.000 0.453 218 I N -0.438 119.974 120.570 -0.263 0.000 2.617 218 I HA -0.112 4.059 4.170 0.002 0.000 0.256 218 I C 1.773 177.635 176.117 -0.425 0.000 1.167 218 I CA 0.420 61.467 61.300 -0.421 0.000 1.469 218 I CB 0.104 37.690 38.000 -0.692 0.000 1.098 218 I HN 0.076 nan 8.210 nan 0.000 0.436 219 F N 1.271 120.943 119.950 -0.463 0.000 2.171 219 F HA -0.243 4.286 4.527 0.002 0.000 0.300 219 F C 2.364 178.012 175.800 -0.254 0.000 1.090 219 F CA 1.905 59.758 58.000 -0.244 0.000 1.293 219 F CB -0.115 38.827 39.000 -0.096 0.000 1.013 219 F HN 0.156 nan 8.300 nan 0.000 0.486 220 T N -2.925 111.422 114.554 -0.346 0.000 3.086 220 T HA 0.030 4.382 4.350 0.002 0.000 0.250 220 T C 0.578 175.085 174.700 -0.322 0.000 1.074 220 T CA -0.279 61.575 62.100 -0.409 0.000 0.988 220 T CB -0.481 68.077 68.868 -0.516 0.000 0.988 220 T HN 0.138 nan 8.240 nan 0.000 0.530 221 D N 2.413 122.637 120.400 -0.293 0.000 2.424 221 D HA 0.054 4.695 4.640 0.002 0.000 0.244 221 D C 1.441 177.607 176.300 -0.223 0.000 1.134 221 D CA 0.327 54.191 54.000 -0.227 0.000 0.881 221 D CB 1.664 42.335 40.800 -0.214 0.000 1.191 221 D HN 0.369 nan 8.370 nan 0.000 0.445 222 S N 4.007 119.601 115.700 -0.176 0.000 2.419 222 S HA -0.172 4.299 4.470 0.002 0.000 0.233 222 S C 1.551 176.058 174.600 -0.154 0.000 1.016 222 S CA 0.670 58.774 58.200 -0.160 0.000 0.974 222 S CB -0.052 63.076 63.200 -0.120 0.000 0.786 222 S HN 0.537 nan 8.310 nan 0.000 0.492 223 R N 0.628 121.039 120.500 -0.148 0.000 2.316 223 R HA 0.154 4.496 4.340 0.002 0.000 0.202 223 R C 0.422 176.635 176.300 -0.145 0.000 1.029 223 R CA 0.814 56.836 56.100 -0.131 0.000 1.018 223 R CB -0.140 30.088 30.300 -0.120 0.000 0.888 223 R HN 0.314 nan 8.270 nan 0.000 0.471 224 T N 0.609 115.054 114.554 -0.182 0.000 2.809 224 T HA 0.396 4.747 4.350 0.002 0.000 0.284 224 T C -0.268 174.277 174.700 -0.258 0.000 0.992 224 T CA -0.663 61.325 62.100 -0.187 0.000 0.957 224 T CB 0.825 69.593 68.868 -0.167 0.000 0.942 224 T HN -0.011 nan 8.240 nan 0.000 0.439 225 I N 4.684 125.075 120.570 -0.299 0.000 2.421 225 I HA 0.325 4.496 4.170 0.002 0.000 0.291 225 I C 1.202 177.096 176.117 -0.373 0.000 1.089 225 I CA -0.182 60.885 61.300 -0.389 0.000 1.354 225 I CB 0.469 38.151 38.000 -0.529 0.000 1.413 225 I HN 0.634 nan 8.210 nan 0.000 0.513 226 G N 5.952 114.461 108.800 -0.486 0.000 2.379 226 G HA2 0.478 4.439 3.960 0.002 0.000 0.327 226 G HA3 0.478 4.439 3.960 0.002 0.000 0.327 226 G C -0.719 174.013 174.900 -0.280 0.000 1.145 226 G CA -0.367 44.551 45.100 -0.304 0.000 0.905 226 G HN 0.616 nan 8.290 nan 0.000 0.466 227 H N 1.016 120.156 119.070 0.117 0.000 2.547 227 H HA 0.394 4.951 4.556 0.002 0.000 0.342 227 H C -0.752 174.680 175.328 0.174 0.000 1.048 227 H CA -0.444 55.625 56.048 0.035 0.000 1.204 227 H CB 2.244 31.728 29.762 -0.464 0.000 1.493 227 H HN 0.416 nan 8.280 nan 0.000 0.511 228 S N 2.933 118.775 115.700 0.238 0.000 2.422 228 S HA 0.375 4.846 4.470 0.002 0.000 0.308 228 S C -0.059 174.592 174.600 0.084 0.000 1.097 228 S CA -0.731 57.485 58.200 0.027 0.000 1.099 228 S CB -0.066 63.060 63.200 -0.125 0.000 0.976 228 S HN 0.472 nan 8.310 nan 0.000 0.471 229 V N 3.830 123.796 119.914 0.088 0.000 2.680 229 V HA 0.684 4.805 4.120 0.002 0.000 0.309 229 V C 0.520 176.654 176.094 0.067 0.000 1.052 229 V CA -0.805 61.554 62.300 0.099 0.000 0.908 229 V CB 1.892 33.805 31.823 0.151 0.000 1.001 229 V HN 0.664 nan 8.190 nan 0.000 0.431 230 K N 1.735 122.166 120.400 0.051 0.000 2.128 230 K HA 0.191 4.512 4.320 0.002 0.000 0.202 230 K C 0.867 177.496 176.600 0.049 0.000 1.050 230 K CA 1.536 57.847 56.287 0.041 0.000 0.966 230 K CB 0.197 32.713 32.500 0.026 0.000 0.759 230 K HN 1.026 nan 8.250 nan 0.000 0.454 231 T N -2.565 112.009 114.554 0.034 0.000 2.883 231 T HA 0.251 4.602 4.350 0.002 0.000 0.301 231 T C 0.941 175.647 174.700 0.011 0.000 1.158 231 T CA -0.836 61.282 62.100 0.031 0.000 1.007 231 T CB 0.915 69.756 68.868 -0.046 0.000 1.186 231 T HN 0.192 nan 8.240 nan 0.000 0.499 232 Y N 1.213 121.522 120.300 0.015 0.000 2.256 232 Y HA 0.022 4.574 4.550 0.002 0.000 0.288 232 Y C 2.026 177.915 175.900 -0.018 0.000 1.155 232 Y CA 1.172 59.269 58.100 -0.006 0.000 1.203 232 Y CB -0.671 37.773 38.460 -0.027 0.000 0.980 232 Y HN 0.420 nan 8.280 nan 0.000 0.530 233 K N 1.054 120.917 120.400 -0.894 0.000 2.089 233 K HA -0.204 4.118 4.320 0.002 0.000 0.210 233 K C 1.526 177.988 176.600 -0.230 0.000 1.048 233 K CA 1.763 57.696 56.287 -0.591 0.000 0.926 233 K CB -0.761 31.443 32.500 -0.493 0.000 0.714 233 K HN 0.553 nan 8.250 nan 0.000 0.448 234 D N 0.002 120.323 120.400 -0.131 0.000 2.117 234 D HA -0.093 4.548 4.640 0.002 0.000 0.197 234 D C 1.809 178.123 176.300 0.023 0.000 0.987 234 D CA 1.344 55.329 54.000 -0.025 0.000 0.829 234 D CB -0.315 40.500 40.800 0.026 0.000 0.961 234 D HN 0.238 nan 8.370 nan 0.000 0.460 235 T N 1.603 116.178 114.554 0.035 0.000 2.652 235 T HA -0.126 4.225 4.350 0.002 0.000 0.267 235 T C 2.317 176.985 174.700 -0.053 0.000 1.039 235 T CA 0.743 62.868 62.100 0.041 0.000 1.153 235 T CB -0.391 68.494 68.868 0.027 0.000 0.863 235 T HN 0.137 nan 8.240 nan 0.000 0.428 236 I N 1.661 122.190 120.570 -0.068 0.000 2.151 236 I HA -0.267 3.904 4.170 0.002 0.000 0.243 236 I C 2.940 179.013 176.117 -0.072 0.000 1.080 236 I CA 1.389 62.636 61.300 -0.088 0.000 1.339 236 I CB -0.558 37.397 38.000 -0.075 0.000 1.039 236 I HN 0.225 nan 8.210 nan 0.000 0.409 237 A N 0.848 123.638 122.820 -0.051 0.000 1.883 237 A HA -0.197 4.125 4.320 0.002 0.000 0.217 237 A C 2.300 179.878 177.584 -0.009 0.000 1.186 237 A CA 1.755 53.774 52.037 -0.030 0.000 0.624 237 A CB -0.913 18.074 19.000 -0.021 0.000 0.822 237 A HN 0.419 nan 8.150 nan 0.000 0.444 238 I N -0.431 120.152 120.570 0.022 0.000 2.226 238 I HA -0.256 3.915 4.170 0.002 0.000 0.245 238 I C 2.423 178.529 176.117 -0.019 0.000 1.100 238 I CA 0.999 62.327 61.300 0.047 0.000 1.374 238 I CB -0.342 37.750 38.000 0.153 0.000 1.057 238 I HN 0.303 nan 8.210 nan 0.000 0.413 239 L N 0.326 121.505 121.223 -0.072 0.000 1.994 239 L HA -0.231 4.110 4.340 0.002 0.000 0.208 239 L C 2.564 179.357 176.870 -0.128 0.000 1.071 239 L CA 1.641 56.385 54.840 -0.160 0.000 0.745 239 L CB -0.664 41.272 42.059 -0.205 0.000 0.892 239 L HN 0.237 nan 8.230 nan 0.000 0.431 240 E N -0.063 120.083 120.200 -0.090 0.000 2.130 240 E HA -0.271 4.080 4.350 0.002 0.000 0.196 240 E C 2.181 178.758 176.600 -0.039 0.000 0.998 240 E CA 1.267 57.629 56.400 -0.063 0.000 0.806 240 E CB -0.163 29.507 29.700 -0.051 0.000 0.738 240 E HN 0.534 nan 8.360 nan 0.000 0.459 241 A N 0.835 123.638 122.820 -0.029 0.000 1.872 241 A HA -0.132 4.190 4.320 0.002 0.000 0.214 241 A C 2.099 179.682 177.584 -0.001 0.000 1.187 241 A CA 0.775 52.809 52.037 -0.004 0.000 0.614 241 A CB -0.478 18.530 19.000 0.013 0.000 0.826 241 A HN 0.170 nan 8.150 nan 0.000 0.442 242 L N -0.036 121.166 121.223 -0.035 0.000 2.127 242 L HA -0.088 4.253 4.340 0.002 0.000 0.211 242 L C 1.992 178.872 176.870 0.016 0.000 1.089 242 L CA 1.441 56.259 54.840 -0.035 0.000 0.757 242 L CB -0.566 41.381 42.059 -0.187 0.000 0.899 242 L HN 0.411 nan 8.230 nan 0.000 0.434 243 L N -0.901 120.310 121.223 -0.020 0.000 2.675 243 L HA -0.045 4.296 4.340 0.002 0.000 0.238 243 L C 0.282 177.186 176.870 0.056 0.000 1.155 243 L CA -0.099 54.766 54.840 0.042 0.000 0.881 243 L CB -0.459 41.599 42.059 -0.001 0.000 1.008 243 L HN 0.111 nan 8.230 nan 0.000 0.443 244 E N 1.486 121.715 120.200 0.047 0.000 2.130 244 E HA 0.313 4.664 4.350 0.002 0.000 0.284 244 E C -0.917 175.723 176.600 0.068 0.000 1.018 244 E CA -0.157 56.273 56.400 0.050 0.000 0.817 244 E CB 0.695 30.417 29.700 0.036 0.000 1.078 244 E HN 0.287 nan 8.360 nan 0.000 0.396 245 D N 0.000 120.440 120.400 0.066 0.000 6.856 245 D HA 0.000 4.641 4.640 0.002 0.000 0.175 245 D CA 0.000 54.039 54.000 0.066 0.000 0.868 245 D CB 0.000 40.852 40.800 0.087 0.000 0.688 245 D HN 0.000 nan 8.370 nan 0.000 0.683