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 1dfi_1_B DATA FIRST_RESID 2 DATA SEQUENCE GFLSGKRILV TGVASKLSIA YGIAQAMHRE GAELAFTYQN DKLKGRVEEF DATA SEQUENCE AAQLGSDIVL QCDVAEDASI DTMFAELGKV WPKFDGFVHS IGFAPGDQLD DATA SEQUENCE GDYVNAVTRE GFKIAHDISS YSFVAMAKAC RSMLNPGSAL LTLSYLGAER DATA SEQUENCE AIPNYNVMGL AKASLEANVR YMANAMGPEG VRVNAISAGP IRTLXXXXXX DATA SEQUENCE XXXXMLAHCE AVTPIRRTVT IEDVGNSAAF LCSDLSAGIS GEVVHVDGGF DATA SEQUENCE SIAAMNE 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 4.011 3.960 0.085 0.000 0.244 2 G C 0.000 174.861 174.900 -0.065 0.000 0.946 2 G CA 0.000 45.012 45.100 -0.146 0.000 0.502 3 F N -0.907 119.049 119.950 0.009 0.000 2.771 3 F HA 0.405 4.952 4.527 0.033 0.000 0.299 3 F C 1.304 177.107 175.800 0.005 0.000 1.177 3 F CA 0.009 58.018 58.000 0.016 0.000 1.450 3 F CB -0.005 39.020 39.000 0.040 0.000 1.114 3 F HN 0.194 nan 8.300 nan 0.000 0.587 4 L N 0.050 121.274 121.223 0.001 0.000 2.906 4 L HA 0.356 4.748 4.340 0.085 0.000 0.255 4 L C 0.510 177.374 176.870 -0.011 0.000 1.166 4 L CA -0.391 54.464 54.840 0.026 0.000 0.977 4 L CB -0.749 41.289 42.059 -0.036 0.000 1.313 4 L HN -0.016 nan 8.230 nan 0.000 0.549 5 S N 0.267 115.955 115.700 -0.019 0.000 2.544 5 S HA 0.361 4.882 4.470 0.085 0.000 0.290 5 S C 1.284 175.876 174.600 -0.014 0.000 1.276 5 S CA 0.867 59.054 58.200 -0.021 0.000 1.075 5 S CB 0.033 63.221 63.200 -0.020 0.000 0.849 5 S HN 0.674 nan 8.310 nan 0.000 0.494 6 G N 2.930 111.717 108.800 -0.022 0.000 2.141 6 G HA2 -0.180 3.831 3.960 0.085 0.000 0.242 6 G HA3 -0.180 3.831 3.960 0.085 0.000 0.242 6 G C -0.153 174.710 174.900 -0.061 0.000 0.982 6 G CA -0.256 44.823 45.100 -0.034 0.000 0.662 6 G HN 0.526 nan 8.290 nan 0.000 0.527 7 K N 0.089 120.454 120.400 -0.059 0.000 2.156 7 K HA 0.585 4.956 4.320 0.085 0.000 0.254 7 K C 0.233 176.747 176.600 -0.145 0.000 0.950 7 K CA -0.734 55.501 56.287 -0.087 0.000 0.849 7 K CB 1.479 33.955 32.500 -0.040 0.000 1.100 7 K HN 0.279 nan 8.250 nan 0.000 0.434 8 R N 2.321 122.657 120.500 -0.273 0.000 2.288 8 R HA 0.457 4.848 4.340 0.085 0.000 0.326 8 R C -0.318 175.844 176.300 -0.230 0.000 0.959 8 R CA -0.540 55.215 56.100 -0.574 0.000 0.834 8 R CB 0.829 30.286 30.300 -1.405 0.000 1.157 8 R HN 0.359 nan 8.270 nan 0.000 0.470 9 I N 4.346 124.942 120.570 0.044 0.000 2.465 9 I HA 0.241 4.462 4.170 0.085 0.000 0.291 9 I C -0.444 175.901 176.117 0.380 0.000 1.014 9 I CA -1.115 60.337 61.300 0.252 0.000 1.093 9 I CB 1.683 39.769 38.000 0.142 0.000 1.267 9 I HN 0.441 nan 8.210 nan 0.000 0.431 10 L N 7.955 129.460 121.223 0.470 0.000 2.290 10 L HA 0.473 4.864 4.340 0.085 0.000 0.284 10 L C -0.613 176.340 176.870 0.137 0.000 1.078 10 L CA 0.068 55.062 54.840 0.257 0.000 0.815 10 L CB 1.168 43.386 42.059 0.265 0.000 1.162 10 L HN 0.320 nan 8.230 nan 0.000 0.435 11 V N 4.208 124.028 119.914 -0.156 0.000 2.459 11 V HA 0.627 4.798 4.120 0.085 0.000 0.295 11 V C 0.325 176.400 176.094 -0.032 0.000 1.029 11 V CA -0.242 61.993 62.300 -0.109 0.000 0.874 11 V CB 1.752 33.403 31.823 -0.287 0.000 0.985 11 V HN 0.943 nan 8.190 nan 0.000 0.438 12 T N 0.059 114.650 114.554 0.062 0.000 2.950 12 T HA 0.662 5.063 4.350 0.085 0.000 0.288 12 T C 0.720 175.459 174.700 0.065 0.000 1.035 12 T CA -0.067 62.067 62.100 0.056 0.000 1.028 12 T CB 1.579 70.468 68.868 0.034 0.000 1.109 12 T HN 1.873 nan 8.240 nan 0.000 0.514 13 G N 0.438 109.271 108.800 0.056 0.000 2.371 13 G HA2 -0.125 3.886 3.960 0.085 0.000 0.299 13 G HA3 -0.125 3.886 3.960 0.085 0.000 0.299 13 G C -0.150 174.814 174.900 0.105 0.000 1.014 13 G CA 0.001 45.133 45.100 0.054 0.000 1.097 13 G HN 1.077 nan 8.290 nan 0.000 0.512 14 V N -0.018 120.008 119.914 0.187 0.000 2.364 14 V HA 0.642 4.813 4.120 0.085 0.000 0.272 14 V C 0.980 177.188 176.094 0.190 0.000 1.036 14 V CA 0.585 63.004 62.300 0.198 0.000 0.880 14 V CB 1.239 33.245 31.823 0.305 0.000 0.991 14 V HN 1.065 nan 8.190 nan 0.000 0.460 15 A N 3.952 126.848 122.820 0.126 0.000 2.498 15 A HA 0.644 5.015 4.320 0.085 0.000 0.238 15 A C 0.573 178.261 177.584 0.174 0.000 1.225 15 A CA 0.599 52.730 52.037 0.157 0.000 0.978 15 A CB 0.598 19.658 19.000 0.099 0.000 1.142 15 A HN 0.871 nan 8.150 nan 0.000 0.552 16 S N -1.425 114.298 115.700 0.037 0.000 2.636 16 S HA 0.365 4.886 4.470 0.085 0.000 0.268 16 S C -0.054 174.278 174.600 -0.446 0.000 1.159 16 S CA 0.108 58.288 58.200 -0.033 0.000 0.815 16 S CB 0.944 64.134 63.200 -0.017 0.000 1.130 16 S HN 0.126 nan 8.310 nan 0.000 0.471 17 K N -0.151 119.935 120.400 -0.523 0.000 2.365 17 K HA 0.222 4.593 4.320 0.085 0.000 0.197 17 K C 1.027 177.378 176.600 -0.416 0.000 1.042 17 K CA 0.434 56.179 56.287 -0.903 0.000 0.987 17 K CB -0.178 31.838 32.500 -0.805 0.000 0.779 17 K HN 0.465 nan 8.250 nan 0.000 0.484 18 L N 1.049 122.150 121.223 -0.202 0.000 2.341 18 L HA 0.015 4.406 4.340 0.085 0.000 0.214 18 L C 0.833 177.682 176.870 -0.034 0.000 1.115 18 L CA 0.825 55.614 54.840 -0.084 0.000 0.820 18 L CB -0.556 41.470 42.059 -0.054 0.000 0.944 18 L HN 0.078 nan 8.230 nan 0.000 0.452 19 S N -0.646 115.032 115.700 -0.038 0.000 2.558 19 S HA -0.042 4.479 4.470 0.085 0.000 0.293 19 S C 1.674 176.305 174.600 0.051 0.000 1.292 19 S CA -0.268 57.938 58.200 0.010 0.000 1.063 19 S CB 0.189 63.398 63.200 0.015 0.000 0.831 19 S HN 0.240 nan 8.310 nan 0.000 0.499 20 I N 2.548 123.141 120.570 0.038 0.000 2.194 20 I HA -0.270 3.951 4.170 0.085 0.000 0.246 20 I C 2.755 178.907 176.117 0.058 0.000 1.093 20 I CA 1.787 63.113 61.300 0.043 0.000 1.355 20 I CB -0.886 37.129 38.000 0.025 0.000 1.046 20 I HN 0.923 nan 8.210 nan 0.000 0.413 21 A N -0.315 122.543 122.820 0.063 0.000 1.972 21 A HA -0.286 4.085 4.320 0.085 0.000 0.219 21 A C 2.208 179.845 177.584 0.089 0.000 1.169 21 A CA 1.404 53.487 52.037 0.075 0.000 0.635 21 A CB -0.905 18.146 19.000 0.085 0.000 0.810 21 A HN 0.541 nan 8.150 nan 0.000 0.446 22 Y N 0.647 120.932 120.300 -0.024 0.000 2.200 22 Y HA -0.035 4.578 4.550 0.105 0.000 0.290 22 Y C 2.474 178.364 175.900 -0.017 0.000 1.137 22 Y CA 1.457 59.516 58.100 -0.068 0.000 1.163 22 Y CB -0.671 37.648 38.460 -0.236 0.000 0.988 22 Y HN 0.254 nan 8.280 nan 0.000 0.518 23 G N 0.411 109.269 108.800 0.098 0.000 2.440 23 G HA2 -0.269 3.742 3.960 0.085 0.000 0.218 23 G HA3 -0.269 3.742 3.960 0.085 0.000 0.218 23 G C 1.700 176.599 174.900 -0.002 0.000 1.154 23 G CA 1.394 46.524 45.100 0.049 0.000 0.767 23 G HN 0.495 nan 8.290 nan 0.000 0.552 24 I N 1.312 121.891 120.570 0.014 0.000 2.142 24 I HA -0.168 4.053 4.170 0.085 0.000 0.240 24 I C 3.326 179.442 176.117 -0.002 0.000 1.078 24 I CA 1.009 62.322 61.300 0.023 0.000 1.343 24 I CB -0.300 37.725 38.000 0.041 0.000 1.046 24 I HN 0.242 nan 8.210 nan 0.000 0.405 25 A N 0.094 122.895 122.820 -0.033 0.000 1.908 25 A HA -0.323 4.048 4.320 0.085 0.000 0.218 25 A C 2.308 179.860 177.584 -0.053 0.000 1.181 25 A CA 2.137 54.160 52.037 -0.024 0.000 0.627 25 A CB -0.833 18.206 19.000 0.065 0.000 0.818 25 A HN 0.527 nan 8.150 nan 0.000 0.445 26 Q N -0.744 118.938 119.800 -0.197 0.000 2.096 26 Q HA -0.142 4.249 4.340 0.085 0.000 0.204 26 Q C 2.173 178.177 176.000 0.006 0.000 0.982 26 Q CA 1.792 57.516 55.803 -0.131 0.000 0.850 26 Q CB -0.344 28.270 28.738 -0.206 0.000 0.901 26 Q HN 0.630 nan 8.270 nan 0.000 0.422 27 A N 0.163 122.982 122.820 -0.002 0.000 1.929 27 A HA -0.132 4.239 4.320 0.085 0.000 0.216 27 A C 2.015 179.585 177.584 -0.022 0.000 1.176 27 A CA 1.294 53.333 52.037 0.002 0.000 0.628 27 A CB -0.419 18.600 19.000 0.031 0.000 0.816 27 A HN 0.445 nan 8.150 nan 0.000 0.444 28 M N -1.653 117.955 119.600 0.014 0.000 2.132 28 M HA -0.124 4.407 4.480 0.085 0.000 0.263 28 M C 2.280 178.584 176.300 0.007 0.000 1.065 28 M CA 1.714 57.017 55.300 0.005 0.000 1.122 28 M CB -0.637 31.990 32.600 0.045 0.000 1.365 28 M HN 0.692 nan 8.290 nan 0.000 0.411 29 H N 0.639 119.688 119.070 -0.036 0.000 2.290 29 H HA -0.183 4.416 4.556 0.073 0.000 0.298 29 H C 2.218 177.518 175.328 -0.047 0.000 1.087 29 H CA 1.867 57.906 56.048 -0.015 0.000 1.291 29 H CB -0.099 29.664 29.762 0.001 0.000 1.369 29 H HN 0.274 nan 8.280 nan 0.000 0.492 30 R N 0.445 120.843 120.500 -0.171 0.000 2.139 30 R HA -0.121 4.270 4.340 0.085 0.000 0.243 30 R C 1.210 177.349 176.300 -0.268 0.000 1.145 30 R CA 1.697 57.660 56.100 -0.230 0.000 0.976 30 R CB 0.080 30.316 30.300 -0.107 0.000 0.866 30 R HN 0.390 nan 8.270 nan 0.000 0.449 31 E N -1.109 118.915 120.200 -0.293 0.000 2.465 31 E HA 0.083 4.484 4.350 0.085 0.000 0.191 31 E C 0.789 177.217 176.600 -0.287 0.000 1.053 31 E CA 0.691 56.837 56.400 -0.424 0.000 0.869 31 E CB 1.047 30.267 29.700 -0.799 0.000 0.977 31 E HN 0.624 nan 8.360 nan 0.000 0.483 32 G N 0.803 109.475 108.800 -0.213 0.000 2.179 32 G HA2 -0.232 3.779 3.960 0.085 0.000 0.220 32 G HA3 -0.232 3.779 3.960 0.085 0.000 0.220 32 G C 0.508 175.375 174.900 -0.055 0.000 0.990 32 G CA -0.001 45.019 45.100 -0.132 0.000 0.646 32 G HN 0.469 nan 8.290 nan 0.000 0.517 33 A N 0.091 122.893 122.820 -0.029 0.000 2.351 33 A HA 0.650 5.021 4.320 0.085 0.000 0.257 33 A C 0.339 177.988 177.584 0.109 0.000 1.087 33 A CA 0.072 52.127 52.037 0.030 0.000 0.798 33 A CB 0.381 19.404 19.000 0.040 0.000 1.033 33 A HN 0.428 nan 8.150 nan 0.000 0.488 34 E N 0.853 121.120 120.200 0.112 0.000 2.197 34 E HA 0.498 4.899 4.350 0.085 0.000 0.281 34 E C -1.057 175.737 176.600 0.324 0.000 0.995 34 E CA -0.176 56.358 56.400 0.223 0.000 0.808 34 E CB 1.250 31.073 29.700 0.206 0.000 1.093 34 E HN 0.537 nan 8.360 nan 0.000 0.394 35 L N 1.555 122.994 121.223 0.359 0.000 2.330 35 L HA 0.799 5.190 4.340 0.085 0.000 0.271 35 L C -0.293 176.685 176.870 0.180 0.000 1.013 35 L CA -0.929 54.062 54.840 0.251 0.000 0.816 35 L CB 1.753 43.833 42.059 0.034 0.000 1.287 35 L HN 0.533 nan 8.230 nan 0.000 0.435 36 A N 1.325 124.078 122.820 -0.111 0.000 2.435 36 A HA 0.902 5.273 4.320 0.085 0.000 0.304 36 A C -1.529 175.802 177.584 -0.422 0.000 1.064 36 A CA -0.341 51.522 52.037 -0.290 0.000 0.727 36 A CB 1.284 19.867 19.000 -0.695 0.000 1.284 36 A HN 0.441 nan 8.150 nan 0.000 0.415 37 F N 0.108 120.016 119.950 -0.070 0.000 2.588 37 F HA 0.707 5.296 4.527 0.103 0.000 0.314 37 F C 0.815 176.601 175.800 -0.025 0.000 1.069 37 F CA -0.229 57.771 58.000 -0.000 0.000 0.931 37 F CB 2.639 41.678 39.000 0.065 0.000 1.260 37 F HN 0.681 nan 8.300 nan 0.000 0.465 38 T N -0.918 113.724 114.554 0.146 0.000 2.942 38 T HA 0.819 5.220 4.350 0.085 0.000 0.289 38 T C -1.358 173.411 174.700 0.115 0.000 1.044 38 T CA -0.693 61.407 62.100 -0.000 0.000 1.023 38 T CB 1.991 70.765 68.868 -0.157 0.000 1.123 38 T HN 0.630 nan 8.240 nan 0.000 0.512 39 Y N -1.450 118.849 120.300 -0.002 0.000 2.513 39 Y HA 0.525 5.124 4.550 0.082 0.000 0.340 39 Y C 0.937 176.822 175.900 -0.025 0.000 1.055 39 Y CA -1.235 56.869 58.100 0.006 0.000 1.020 39 Y CB 1.539 40.006 38.460 0.012 0.000 1.301 39 Y HN 0.725 nan 8.280 nan 0.000 0.453 40 Q N 2.117 121.923 119.800 0.011 0.000 2.020 40 Q HA -0.066 4.325 4.340 0.085 0.000 0.198 40 Q C -0.648 175.335 176.000 -0.027 0.000 0.974 40 Q CA 1.843 57.612 55.803 -0.057 0.000 0.829 40 Q CB 0.157 28.885 28.738 -0.017 0.000 0.894 40 Q HN 0.919 nan 8.270 nan 0.000 0.433 41 N N -1.555 117.220 118.700 0.125 0.000 2.357 41 N HA 0.109 4.900 4.740 0.085 0.000 0.284 41 N C -0.481 175.158 175.510 0.215 0.000 1.236 41 N CA -0.421 52.701 53.050 0.121 0.000 0.774 41 N CB 0.634 39.142 38.487 0.035 0.000 1.534 41 N HN -0.157 nan 8.380 nan 0.000 0.478 42 D N 0.219 120.706 120.400 0.145 0.000 2.248 42 D HA -0.307 4.384 4.640 0.085 0.000 0.191 42 D C 1.116 177.418 176.300 0.005 0.000 1.013 42 D CA 1.753 55.805 54.000 0.086 0.000 0.883 42 D CB 0.175 40.996 40.800 0.035 0.000 0.915 42 D HN 0.665 nan 8.370 nan 0.000 0.448 43 K N 0.001 120.405 120.400 0.006 0.000 2.044 43 K HA -0.184 4.187 4.320 0.085 0.000 0.210 43 K C 2.030 178.590 176.600 -0.067 0.000 1.049 43 K CA 0.930 57.200 56.287 -0.028 0.000 0.927 43 K CB 0.041 32.534 32.500 -0.011 0.000 0.713 43 K HN 0.028 nan 8.250 nan 0.000 0.443 44 L N 1.447 122.642 121.223 -0.046 0.000 2.240 44 L HA -0.038 4.353 4.340 0.085 0.000 0.211 44 L C 2.087 178.778 176.870 -0.299 0.000 1.106 44 L CA 1.316 56.099 54.840 -0.095 0.000 0.793 44 L CB -1.116 40.965 42.059 0.036 0.000 0.927 44 L HN 0.215 nan 8.230 nan 0.000 0.446 45 K N 0.400 120.447 120.400 -0.587 0.000 2.090 45 K HA -0.293 4.078 4.320 0.085 0.000 0.218 45 K C 1.979 178.281 176.600 -0.496 0.000 1.055 45 K CA 2.129 57.873 56.287 -0.905 0.000 0.941 45 K CB -0.469 31.581 32.500 -0.750 0.000 0.722 45 K HN 0.407 nan 8.250 nan 0.000 0.458 46 G N 0.581 109.175 108.800 -0.344 0.000 2.480 46 G HA2 -0.284 3.727 3.960 0.085 0.000 0.216 46 G HA3 -0.284 3.727 3.960 0.085 0.000 0.216 46 G C 1.560 176.248 174.900 -0.353 0.000 1.200 46 G CA 1.132 46.059 45.100 -0.288 0.000 0.782 46 G HN 0.358 nan 8.290 nan 0.000 0.554 47 R N -0.439 119.832 120.500 -0.383 0.000 2.070 47 R HA -0.044 4.348 4.340 0.085 0.000 0.233 47 R C 2.783 178.567 176.300 -0.860 0.000 1.137 47 R CA 1.372 57.095 56.100 -0.629 0.000 0.945 47 R CB -0.628 29.417 30.300 -0.425 0.000 0.845 47 R HN 0.296 nan 8.270 nan 0.000 0.430 48 V N 0.918 120.591 119.914 -0.401 0.000 2.332 48 V HA -0.268 3.903 4.120 0.085 0.000 0.248 48 V C 2.146 178.076 176.094 -0.273 0.000 1.055 48 V CA 2.029 64.234 62.300 -0.158 0.000 1.038 48 V CB -0.490 31.316 31.823 -0.028 0.000 0.651 48 V HN 0.380 nan 8.190 nan 0.000 0.450 49 E N -0.143 119.872 120.200 -0.309 0.000 2.118 49 E HA -0.288 4.113 4.350 0.085 0.000 0.195 49 E C 2.231 178.674 176.600 -0.263 0.000 0.992 49 E CA 1.724 57.972 56.400 -0.252 0.000 0.804 49 E CB -0.069 29.488 29.700 -0.239 0.000 0.741 49 E HN 0.716 nan 8.360 nan 0.000 0.458 50 E N -0.703 119.275 120.200 -0.369 0.000 2.017 50 E HA -0.197 4.204 4.350 0.085 0.000 0.193 50 E C 1.745 178.206 176.600 -0.232 0.000 0.997 50 E CA 1.458 57.643 56.400 -0.358 0.000 0.804 50 E CB -0.129 29.239 29.700 -0.554 0.000 0.757 50 E HN 0.215 nan 8.360 nan 0.000 0.448 51 F N 0.986 120.842 119.950 -0.156 0.000 2.091 51 F HA -0.200 4.383 4.527 0.094 0.000 0.299 51 F C 2.417 178.038 175.800 -0.299 0.000 1.103 51 F CA 1.071 58.998 58.000 -0.121 0.000 1.228 51 F CB -1.441 37.510 39.000 -0.083 0.000 0.984 51 F HN 0.138 nan 8.300 nan 0.000 0.477 52 A N 0.354 122.979 122.820 -0.324 0.000 1.884 52 A HA -0.186 4.185 4.320 0.085 0.000 0.219 52 A C 2.505 179.978 177.584 -0.185 0.000 1.197 52 A CA 2.634 54.358 52.037 -0.522 0.000 0.637 52 A CB -1.481 17.266 19.000 -0.422 0.000 0.827 52 A HN 0.345 nan 8.150 nan 0.000 0.450 53 A N -1.250 121.495 122.820 -0.126 0.000 1.978 53 A HA -0.256 4.115 4.320 0.085 0.000 0.220 53 A C 2.089 179.646 177.584 -0.044 0.000 1.170 53 A CA 1.865 53.861 52.037 -0.068 0.000 0.636 53 A CB -0.593 18.364 19.000 -0.071 0.000 0.810 53 A HN 0.688 nan 8.150 nan 0.000 0.448 54 Q N -1.163 118.621 119.800 -0.027 0.000 2.291 54 Q HA 0.042 4.433 4.340 0.085 0.000 0.205 54 Q C 0.672 176.627 176.000 -0.076 0.000 0.970 54 Q CA 0.823 56.632 55.803 0.010 0.000 0.876 54 Q CB -0.086 28.724 28.738 0.120 0.000 0.935 54 Q HN 0.666 nan 8.270 nan 0.000 0.455 55 L N -0.969 120.151 121.223 -0.173 0.000 3.110 55 L HA 0.332 4.723 4.340 0.085 0.000 0.266 55 L C 0.648 177.310 176.870 -0.347 0.000 1.257 55 L CA -0.164 54.382 54.840 -0.490 0.000 1.038 55 L CB 0.610 42.450 42.059 -0.364 0.000 1.395 55 L HN 0.196 nan 8.230 nan 0.000 0.566 56 G N 0.464 109.202 108.800 -0.104 0.000 2.225 56 G HA2 -0.310 3.701 3.960 0.085 0.000 0.267 56 G HA3 -0.310 3.701 3.960 0.085 0.000 0.267 56 G C 0.203 175.149 174.900 0.077 0.000 1.024 56 G CA 0.754 45.874 45.100 0.034 0.000 0.784 56 G HN 0.430 nan 8.290 nan 0.000 0.507 57 S N -0.438 115.305 115.700 0.071 0.000 2.503 57 S HA 0.593 5.114 4.470 0.085 0.000 0.301 57 S C 0.648 175.280 174.600 0.053 0.000 1.087 57 S CA 0.201 58.476 58.200 0.125 0.000 1.042 57 S CB 1.397 64.779 63.200 0.303 0.000 1.043 57 S HN 0.392 nan 8.310 nan 0.000 0.489 58 D N 2.896 123.316 120.400 0.033 0.000 2.431 58 D HA 0.167 4.858 4.640 0.085 0.000 0.213 58 D C 0.049 176.329 176.300 -0.033 0.000 1.130 58 D CA -0.052 53.943 54.000 -0.009 0.000 0.834 58 D CB -0.272 40.520 40.800 -0.013 0.000 0.985 58 D HN 0.490 nan 8.370 nan 0.000 0.504 59 I N 1.236 121.784 120.570 -0.037 0.000 2.287 59 I HA 0.279 4.500 4.170 0.085 0.000 0.290 59 I C -0.757 175.360 176.117 -0.000 0.000 1.069 59 I CA -0.796 60.432 61.300 -0.120 0.000 1.237 59 I CB 1.477 39.258 38.000 -0.366 0.000 1.418 59 I HN -0.283 nan 8.210 nan 0.000 0.481 60 V N 7.783 127.708 119.914 0.019 0.000 2.419 60 V HA 0.472 4.643 4.120 0.085 0.000 0.287 60 V C -0.183 175.996 176.094 0.142 0.000 1.017 60 V CA -0.389 61.987 62.300 0.128 0.000 0.844 60 V CB 1.765 33.643 31.823 0.092 0.000 1.011 60 V HN 0.498 nan 8.190 nan 0.000 0.429 61 L N 3.573 124.837 121.223 0.067 0.000 2.354 61 L HA 0.632 5.023 4.340 0.085 0.000 0.269 61 L C -0.069 176.548 176.870 -0.422 0.000 1.005 61 L CA -0.618 54.166 54.840 -0.093 0.000 0.819 61 L CB 2.105 44.044 42.059 -0.200 0.000 1.311 61 L HN 0.623 nan 8.230 nan 0.000 0.423 62 Q N 1.336 120.766 119.800 -0.616 0.000 2.299 62 Q HA 0.416 4.807 4.340 0.085 0.000 0.246 62 Q C -1.362 174.316 176.000 -0.538 0.000 0.935 62 Q CA -0.279 54.914 55.803 -1.018 0.000 0.887 62 Q CB 1.797 30.110 28.738 -0.709 0.000 1.223 62 Q HN 0.721 nan 8.270 nan 0.000 0.439 63 C N 3.794 122.809 119.300 -0.474 0.000 2.832 63 C HA 0.328 4.839 4.460 0.085 0.000 0.383 63 C C -1.757 173.111 174.990 -0.204 0.000 1.046 63 C CA -0.663 58.177 59.018 -0.297 0.000 1.242 63 C CB 1.417 28.978 27.740 -0.299 0.000 1.693 63 C HN 0.956 nan 8.230 nan 0.000 0.497 64 D N 3.557 123.871 120.400 -0.143 0.000 2.441 64 D HA 0.244 4.936 4.640 0.085 0.000 0.231 64 D C 1.194 177.465 176.300 -0.047 0.000 1.073 64 D CA -0.150 53.796 54.000 -0.090 0.000 0.850 64 D CB 1.886 42.640 40.800 -0.076 0.000 1.062 64 D HN 0.626 nan 8.370 nan 0.000 0.524 65 V N 2.417 122.318 119.914 -0.021 0.000 3.078 65 V HA -0.031 4.140 4.120 0.085 0.000 0.265 65 V C 1.886 178.022 176.094 0.071 0.000 1.122 65 V CA 1.488 63.808 62.300 0.033 0.000 1.141 65 V CB -0.798 31.071 31.823 0.077 0.000 0.735 65 V HN 0.472 nan 8.190 nan 0.000 0.498 66 A N 0.112 122.959 122.820 0.044 0.000 2.119 66 A HA 0.043 4.414 4.320 0.085 0.000 0.217 66 A C 1.093 178.715 177.584 0.064 0.000 1.153 66 A CA 0.764 52.839 52.037 0.064 0.000 0.692 66 A CB -0.243 18.774 19.000 0.029 0.000 0.799 66 A HN 0.698 nan 8.150 nan 0.000 0.458 67 E N 0.192 120.418 120.200 0.042 0.000 2.176 67 E HA 0.214 4.615 4.350 0.085 0.000 0.267 67 E C -0.761 175.869 176.600 0.050 0.000 0.893 67 E CA -0.643 55.780 56.400 0.038 0.000 0.761 67 E CB 1.306 31.011 29.700 0.010 0.000 1.133 67 E HN 0.116 nan 8.360 nan 0.000 0.409 68 D N 2.308 122.749 120.400 0.067 0.000 2.123 68 D HA -0.153 4.538 4.640 0.085 0.000 0.196 68 D C 1.664 177.994 176.300 0.051 0.000 0.992 68 D CA 1.677 55.724 54.000 0.078 0.000 0.833 68 D CB 0.072 40.924 40.800 0.088 0.000 0.954 68 D HN 0.575 nan 8.370 nan 0.000 0.455 69 A N 0.396 123.235 122.820 0.031 0.000 1.930 69 A HA -0.160 4.211 4.320 0.085 0.000 0.217 69 A C 2.294 179.877 177.584 -0.002 0.000 1.175 69 A CA 2.000 54.047 52.037 0.017 0.000 0.627 69 A CB -0.706 18.300 19.000 0.009 0.000 0.815 69 A HN 0.232 nan 8.150 nan 0.000 0.443 70 S N -0.436 115.253 115.700 -0.018 0.000 2.383 70 S HA -0.139 4.382 4.470 0.085 0.000 0.229 70 S C 1.868 176.419 174.600 -0.082 0.000 1.030 70 S CA 1.550 59.715 58.200 -0.058 0.000 1.002 70 S CB -0.515 62.642 63.200 -0.071 0.000 0.829 70 S HN 0.494 nan 8.310 nan 0.000 0.467 71 I N 1.081 121.627 120.570 -0.040 0.000 2.233 71 I HA -0.102 4.119 4.170 0.085 0.000 0.243 71 I C 2.128 178.271 176.117 0.044 0.000 1.093 71 I CA 1.261 62.539 61.300 -0.037 0.000 1.380 71 I CB -0.378 37.652 38.000 0.051 0.000 1.067 71 I HN 0.222 nan 8.210 nan 0.000 0.413 72 D N 0.431 120.880 120.400 0.082 0.000 2.123 72 D HA -0.156 4.535 4.640 0.085 0.000 0.196 72 D C 2.208 178.553 176.300 0.075 0.000 0.992 72 D CA 1.527 55.596 54.000 0.115 0.000 0.833 72 D CB -0.347 40.498 40.800 0.075 0.000 0.954 72 D HN 0.227 nan 8.370 nan 0.000 0.455 73 T N 0.798 115.356 114.554 0.007 0.000 2.777 73 T HA -0.109 4.292 4.350 0.085 0.000 0.266 73 T C 1.813 176.471 174.700 -0.070 0.000 1.040 73 T CA 0.691 62.777 62.100 -0.024 0.000 1.141 73 T CB -0.113 68.731 68.868 -0.040 0.000 0.868 73 T HN 0.096 nan 8.240 nan 0.000 0.444 74 M N 0.479 119.987 119.600 -0.153 0.000 2.080 74 M HA -0.077 4.454 4.480 0.085 0.000 0.260 74 M C 1.713 177.840 176.300 -0.290 0.000 1.068 74 M CA 1.838 56.966 55.300 -0.286 0.000 1.109 74 M CB -0.771 31.557 32.600 -0.453 0.000 1.342 74 M HN 0.226 nan 8.290 nan 0.000 0.405 75 F N 0.569 120.476 119.950 -0.072 0.000 2.234 75 F HA -0.046 4.526 4.527 0.077 0.000 0.299 75 F C 2.637 178.422 175.800 -0.024 0.000 1.087 75 F CA 1.211 59.183 58.000 -0.046 0.000 1.340 75 F CB -1.302 37.700 39.000 0.003 0.000 1.031 75 F HN 0.261 nan 8.300 nan 0.000 0.500 76 A N -0.142 122.754 122.820 0.127 0.000 1.883 76 A HA -0.173 4.198 4.320 0.085 0.000 0.217 76 A C 2.279 179.882 177.584 0.031 0.000 1.186 76 A CA 1.704 53.787 52.037 0.075 0.000 0.624 76 A CB -0.554 18.472 19.000 0.043 0.000 0.822 76 A HN 0.217 nan 8.150 nan 0.000 0.444 77 E N -0.454 119.733 120.200 -0.021 0.000 2.031 77 E HA -0.177 4.224 4.350 0.085 0.000 0.193 77 E C 2.018 178.572 176.600 -0.077 0.000 0.994 77 E CA 1.311 57.677 56.400 -0.058 0.000 0.800 77 E CB -0.699 28.941 29.700 -0.099 0.000 0.752 77 E HN 0.519 nan 8.360 nan 0.000 0.447 78 L N 0.693 121.850 121.223 -0.110 0.000 2.127 78 L HA -0.050 4.341 4.340 0.085 0.000 0.211 78 L C 2.062 178.913 176.870 -0.032 0.000 1.089 78 L CA 2.182 56.924 54.840 -0.165 0.000 0.757 78 L CB -0.731 41.196 42.059 -0.219 0.000 0.899 78 L HN 0.150 nan 8.230 nan 0.000 0.434 79 G N -0.988 107.851 108.800 0.065 0.000 2.471 79 G HA2 -0.184 3.827 3.960 0.085 0.000 0.219 79 G HA3 -0.184 3.827 3.960 0.085 0.000 0.219 79 G C 1.535 176.493 174.900 0.097 0.000 1.125 79 G CA 0.342 45.520 45.100 0.130 0.000 0.775 79 G HN 0.279 nan 8.290 nan 0.000 0.548 80 K N 0.207 120.633 120.400 0.044 0.000 2.097 80 K HA 0.058 4.429 4.320 0.085 0.000 0.205 80 K C 2.328 178.954 176.600 0.044 0.000 1.050 80 K CA 0.572 56.878 56.287 0.033 0.000 0.938 80 K CB -0.672 31.828 32.500 0.000 0.000 0.718 80 K HN 0.297 nan 8.250 nan 0.000 0.442 81 V N -1.124 118.802 119.914 0.020 0.000 2.672 81 V HA 0.023 4.194 4.120 0.085 0.000 0.242 81 V C -0.436 175.806 176.094 0.245 0.000 1.059 81 V CA 0.459 62.775 62.300 0.027 0.000 1.081 81 V CB 0.262 31.978 31.823 -0.179 0.000 0.752 81 V HN 0.229 nan 8.190 nan 0.000 0.472 82 W N 1.677 122.987 121.300 0.016 0.000 2.483 82 W HA 0.465 5.169 4.660 0.073 0.000 0.291 82 W C -1.846 174.732 176.519 0.098 0.000 0.997 82 W CA -2.787 54.589 57.345 0.051 0.000 1.591 82 W CB 0.274 29.736 29.460 0.004 0.000 1.434 82 W HN 0.190 nan 8.180 nan 0.000 0.420 83 P HA -0.143 nan 4.420 nan 0.000 0.218 83 P C 0.385 177.831 177.300 0.243 0.000 1.149 83 P CA 1.604 64.836 63.100 0.220 0.000 0.817 83 P CB 0.816 32.603 31.700 0.146 0.000 0.785 84 K N -0.108 120.433 120.400 0.236 0.000 2.371 84 K HA 0.527 4.898 4.320 0.085 0.000 0.251 84 K C -0.211 176.546 176.600 0.262 0.000 0.934 84 K CA -0.727 55.676 56.287 0.193 0.000 0.798 84 K CB 2.034 34.572 32.500 0.063 0.000 1.204 84 K HN 0.019 nan 8.250 nan 0.000 0.427 85 F N -1.300 118.629 119.950 -0.035 0.000 2.715 85 F HA 0.580 5.148 4.527 0.069 0.000 0.318 85 F C -1.349 174.389 175.800 -0.102 0.000 1.141 85 F CA -1.465 56.446 58.000 -0.149 0.000 0.950 85 F CB 1.114 40.060 39.000 -0.090 0.000 1.374 85 F HN 0.285 nan 8.300 nan 0.000 0.477 86 D N 0.551 120.905 120.400 -0.078 0.000 2.443 86 D HA 0.582 5.273 4.640 0.085 0.000 0.281 86 D C -0.034 176.162 176.300 -0.173 0.000 1.210 86 D CA -0.185 53.678 54.000 -0.229 0.000 0.875 86 D CB 0.978 41.676 40.800 -0.169 0.000 1.125 86 D HN 1.186 nan 8.370 nan 0.000 0.503 87 G N 0.476 109.153 108.800 -0.206 0.000 2.334 87 G HA2 0.385 4.396 3.960 0.085 0.000 0.566 87 G HA3 0.385 4.396 3.960 0.085 0.000 0.566 87 G C -1.413 173.706 174.900 0.364 0.000 1.413 87 G CA -1.183 43.889 45.100 -0.047 0.000 0.993 87 G HN 0.488 nan 8.290 nan 0.000 0.642 88 F N -1.086 119.013 119.950 0.249 0.000 2.608 88 F HA 0.800 5.378 4.527 0.085 0.000 0.309 88 F C -0.837 175.125 175.800 0.270 0.000 1.103 88 F CA -1.694 56.504 58.000 0.330 0.000 0.954 88 F CB 1.679 40.961 39.000 0.469 0.000 1.267 88 F HN 0.501 nan 8.300 nan 0.000 0.444 89 V N 3.820 124.014 119.914 0.465 0.000 2.350 89 V HA 0.238 4.409 4.120 0.085 0.000 0.276 89 V C -0.526 175.822 176.094 0.423 0.000 1.028 89 V CA -0.390 62.103 62.300 0.320 0.000 0.860 89 V CB 0.786 32.711 31.823 0.170 0.000 0.990 89 V HN 0.921 nan 8.190 nan 0.000 0.453 90 H N 4.318 123.569 119.070 0.303 0.000 2.623 90 H HA 0.381 4.984 4.556 0.077 0.000 0.299 90 H C -0.353 175.002 175.328 0.044 0.000 1.052 90 H CA -0.050 56.145 56.048 0.245 0.000 1.231 90 H CB 1.535 31.495 29.762 0.329 0.000 1.389 90 H HN 0.596 nan 8.280 nan 0.000 0.469 91 S N 7.106 122.673 115.700 -0.222 0.000 2.204 91 S HA 0.382 4.903 4.470 0.085 0.000 0.178 91 S C -0.714 173.752 174.600 -0.223 0.000 1.493 91 S CA -0.544 57.562 58.200 -0.157 0.000 1.266 91 S CB -0.739 62.441 63.200 -0.033 0.000 1.232 91 S HN 0.583 nan 8.310 nan 0.000 0.406 92 I N 1.362 121.671 120.570 -0.435 0.000 2.608 92 I HA 0.774 4.995 4.170 0.085 0.000 0.295 92 I C 0.237 176.301 176.117 -0.088 0.000 1.049 92 I CA -0.683 60.462 61.300 -0.258 0.000 1.063 92 I CB 2.413 40.226 38.000 -0.312 0.000 1.248 92 I HN 0.488 nan 8.210 nan 0.000 0.424 93 G N 4.601 113.414 108.800 0.023 0.000 2.702 93 G HA2 0.656 4.667 3.960 0.085 0.000 0.296 93 G HA3 0.656 4.667 3.960 0.085 0.000 0.296 93 G C -2.133 172.875 174.900 0.180 0.000 1.463 93 G CA -0.435 44.714 45.100 0.082 0.000 0.890 93 G HN 0.429 nan 8.290 nan 0.000 0.534 94 F N 0.749 120.681 119.950 -0.030 0.000 2.690 94 F HA 0.733 5.309 4.527 0.083 0.000 0.311 94 F C -1.204 174.572 175.800 -0.041 0.000 1.111 94 F CA -0.197 57.785 58.000 -0.030 0.000 1.003 94 F CB 1.455 40.450 39.000 -0.008 0.000 1.283 94 F HN 1.224 nan 8.300 nan 0.000 0.442 95 A N 5.276 127.415 122.820 -1.134 0.000 2.486 95 A HA 0.850 5.221 4.320 0.085 0.000 0.300 95 A C -3.135 173.735 177.584 -1.191 0.000 1.048 95 A CA -1.889 49.617 52.037 -0.885 0.000 0.696 95 A CB 1.683 20.413 19.000 -0.449 0.000 1.278 95 A HN 0.409 nan 8.150 nan 0.000 0.405 96 P HA 0.135 nan 4.420 nan 0.000 0.264 96 P C 1.303 178.464 177.300 -0.231 0.000 1.193 96 P CA 0.786 63.685 63.100 -0.336 0.000 0.763 96 P CB 0.887 32.541 31.700 -0.077 0.000 0.810 97 G N 3.621 112.345 108.800 -0.127 0.000 2.475 97 G HA2 -0.295 3.716 3.960 0.085 0.000 0.220 97 G HA3 -0.295 3.716 3.960 0.085 0.000 0.220 97 G C 1.158 176.030 174.900 -0.047 0.000 1.125 97 G CA 0.858 45.913 45.100 -0.075 0.000 0.755 97 G HN 0.606 nan 8.290 nan 0.000 0.565 98 D N 0.199 120.582 120.400 -0.028 0.000 2.182 98 D HA -0.159 4.532 4.640 0.085 0.000 0.201 98 D C 1.929 178.220 176.300 -0.016 0.000 0.986 98 D CA 0.964 54.956 54.000 -0.012 0.000 0.847 98 D CB -0.462 40.338 40.800 -0.000 0.000 0.942 98 D HN 0.251 nan 8.370 nan 0.000 0.467 99 Q N -0.422 119.357 119.800 -0.035 0.000 2.291 99 Q HA -0.029 4.363 4.340 0.085 0.000 0.206 99 Q C 1.359 177.353 176.000 -0.009 0.000 0.976 99 Q CA 0.458 56.249 55.803 -0.020 0.000 0.875 99 Q CB -0.070 28.636 28.738 -0.054 0.000 0.927 99 Q HN 0.335 nan 8.270 nan 0.000 0.450 100 L N 0.662 121.865 121.223 -0.034 0.000 2.791 100 L HA 0.200 4.592 4.340 0.085 0.000 0.239 100 L C -0.539 176.339 176.870 0.013 0.000 1.203 100 L CA 0.118 54.944 54.840 -0.024 0.000 1.002 100 L CB -0.033 41.985 42.059 -0.069 0.000 1.295 100 L HN -0.023 nan 8.230 nan 0.000 0.504 101 D N -0.642 119.772 120.400 0.023 0.000 2.855 101 D HA 0.551 5.242 4.640 0.085 0.000 0.241 101 D C 0.183 176.507 176.300 0.039 0.000 1.277 101 D CA 0.402 54.421 54.000 0.032 0.000 0.918 101 D CB 1.493 42.305 40.800 0.021 0.000 1.462 101 D HN 0.181 nan 8.370 nan 0.000 0.559 102 G N 2.916 111.747 108.800 0.051 0.000 2.526 102 G HA2 -0.057 3.955 3.960 0.085 0.000 0.250 102 G HA3 -0.057 3.955 3.960 0.085 0.000 0.250 102 G C -0.708 174.237 174.900 0.074 0.000 1.289 102 G CA -0.468 44.663 45.100 0.051 0.000 0.947 102 G HN 0.698 nan 8.290 nan 0.000 0.517 103 D N -0.082 120.355 120.400 0.062 0.000 2.520 103 D HA 0.023 4.714 4.640 0.085 0.000 0.243 103 D C 1.370 177.730 176.300 0.099 0.000 1.160 103 D CA 0.490 54.537 54.000 0.077 0.000 0.877 103 D CB 0.386 41.211 40.800 0.042 0.000 1.150 103 D HN 0.566 nan 8.370 nan 0.000 0.494 104 Y N 4.687 125.010 120.300 0.038 0.000 2.128 104 Y HA -0.256 4.345 4.550 0.086 0.000 0.284 104 Y C 1.785 177.709 175.900 0.040 0.000 1.154 104 Y CA 1.580 59.706 58.100 0.043 0.000 1.149 104 Y CB -0.433 38.062 38.460 0.057 0.000 0.976 104 Y HN 0.323 nan 8.280 nan 0.000 0.505 105 V N 1.230 120.983 119.914 -0.267 0.000 2.427 105 V HA -0.284 3.887 4.120 0.085 0.000 0.248 105 V C 2.030 177.980 176.094 -0.240 0.000 1.051 105 V CA 2.093 64.173 62.300 -0.368 0.000 1.048 105 V CB -0.688 31.058 31.823 -0.129 0.000 0.666 105 V HN 0.465 nan 8.190 nan 0.000 0.456 106 N N 0.458 119.081 118.700 -0.127 0.000 2.300 106 N HA -0.007 4.784 4.740 0.085 0.000 0.179 106 N C 1.858 177.318 175.510 -0.083 0.000 1.016 106 N CA 1.440 54.441 53.050 -0.082 0.000 0.876 106 N CB -0.313 38.152 38.487 -0.036 0.000 0.979 106 N HN 0.476 nan 8.380 nan 0.000 0.432 107 A N 0.959 123.730 122.820 -0.082 0.000 1.897 107 A HA 0.012 4.383 4.320 0.085 0.000 0.215 107 A C 1.253 178.800 177.584 -0.061 0.000 1.181 107 A CA 0.299 52.309 52.037 -0.045 0.000 0.620 107 A CB -0.594 18.410 19.000 0.008 0.000 0.821 107 A HN 0.108 nan 8.150 nan 0.000 0.443 108 V N 1.476 121.302 119.914 -0.146 0.000 2.872 108 V HA 0.410 4.581 4.120 0.085 0.000 0.307 108 V C 0.490 176.551 176.094 -0.056 0.000 1.072 108 V CA 1.031 63.274 62.300 -0.095 0.000 1.148 108 V CB 0.980 32.674 31.823 -0.215 0.000 0.954 108 V HN 0.785 nan 8.190 nan 0.000 0.490 109 T N 3.069 117.633 114.554 0.017 0.000 2.864 109 T HA 0.410 4.811 4.350 0.085 0.000 0.299 109 T C 0.697 175.428 174.700 0.052 0.000 1.166 109 T CA -0.429 61.677 62.100 0.011 0.000 1.007 109 T CB 1.503 70.382 68.868 0.017 0.000 1.219 109 T HN 0.629 nan 8.240 nan 0.000 0.506 110 R N 0.282 120.789 120.500 0.011 0.000 2.091 110 R HA -0.144 4.247 4.340 0.085 0.000 0.238 110 R C 2.129 178.496 176.300 0.112 0.000 1.136 110 R CA 2.230 58.340 56.100 0.016 0.000 0.959 110 R CB -0.321 29.961 30.300 -0.029 0.000 0.856 110 R HN 0.869 nan 8.270 nan 0.000 0.437 111 E N -0.883 119.370 120.200 0.088 0.000 2.072 111 E HA -0.084 4.317 4.350 0.085 0.000 0.191 111 E C 1.799 178.478 176.600 0.132 0.000 0.985 111 E CA 1.522 57.983 56.400 0.103 0.000 0.801 111 E CB -0.396 29.346 29.700 0.070 0.000 0.750 111 E HN 0.459 nan 8.360 nan 0.000 0.452 112 G N -0.122 108.749 108.800 0.118 0.000 2.422 112 G HA2 -0.288 3.723 3.960 0.085 0.000 0.218 112 G HA3 -0.288 3.723 3.960 0.085 0.000 0.218 112 G C 1.430 176.426 174.900 0.159 0.000 1.146 112 G CA 0.764 45.925 45.100 0.101 0.000 0.769 112 G HN 0.386 nan 8.290 nan 0.000 0.547 113 F N 1.194 121.189 119.950 0.075 0.000 2.113 113 F HA 0.093 4.673 4.527 0.088 0.000 0.297 113 F C 2.600 178.505 175.800 0.176 0.000 1.103 113 F CA 1.882 59.966 58.000 0.141 0.000 1.248 113 F CB -0.177 38.866 39.000 0.073 0.000 0.999 113 F HN 0.064 nan 8.300 nan 0.000 0.475 114 K N 0.416 121.034 120.400 0.362 0.000 2.044 114 K HA -0.208 4.163 4.320 0.085 0.000 0.210 114 K C 2.098 178.787 176.600 0.148 0.000 1.049 114 K CA 2.323 58.747 56.287 0.228 0.000 0.927 114 K CB -0.415 32.194 32.500 0.180 0.000 0.713 114 K HN 0.365 nan 8.250 nan 0.000 0.443 115 I N 0.256 120.913 120.570 0.145 0.000 2.163 115 I HA -0.264 3.957 4.170 0.085 0.000 0.240 115 I C 2.367 178.564 176.117 0.133 0.000 1.081 115 I CA 1.160 62.552 61.300 0.155 0.000 1.353 115 I CB -0.320 37.791 38.000 0.185 0.000 1.054 115 I HN 0.233 nan 8.210 nan 0.000 0.407 116 A N 0.248 123.099 122.820 0.051 0.000 1.892 116 A HA -0.313 4.058 4.320 0.085 0.000 0.218 116 A C 2.093 179.634 177.584 -0.072 0.000 1.188 116 A CA 2.253 54.256 52.037 -0.057 0.000 0.631 116 A CB -1.161 17.747 19.000 -0.154 0.000 0.822 116 A HN 0.475 nan 8.150 nan 0.000 0.447 117 H N -1.318 117.664 119.070 -0.147 0.000 2.428 117 H HA -0.026 4.582 4.556 0.087 0.000 0.296 117 H C 1.941 177.292 175.328 0.038 0.000 1.062 117 H CA 1.489 57.467 56.048 -0.117 0.000 1.350 117 H CB -0.129 29.475 29.762 -0.264 0.000 1.403 117 H HN 0.663 nan 8.280 nan 0.000 0.533 118 D N -0.019 120.493 120.400 0.186 0.000 2.084 118 D HA -0.122 4.569 4.640 0.085 0.000 0.196 118 D C 1.854 178.300 176.300 0.243 0.000 0.985 118 D CA 1.085 55.212 54.000 0.212 0.000 0.826 118 D CB 0.013 40.907 40.800 0.157 0.000 0.978 118 D HN 0.127 nan 8.370 nan 0.000 0.456 119 I N 0.362 121.054 120.570 0.203 0.000 2.333 119 I HA -0.089 4.132 4.170 0.085 0.000 0.246 119 I C 2.241 178.483 176.117 0.209 0.000 1.106 119 I CA 0.835 62.258 61.300 0.206 0.000 1.411 119 I CB -1.162 36.971 38.000 0.223 0.000 1.082 119 I HN 0.025 nan 8.210 nan 0.000 0.420 120 S N -0.348 115.443 115.700 0.152 0.000 2.446 120 S HA -0.043 4.478 4.470 0.085 0.000 0.225 120 S C 2.019 176.713 174.600 0.157 0.000 1.016 120 S CA 1.151 59.429 58.200 0.129 0.000 0.943 120 S CB 0.179 63.391 63.200 0.020 0.000 0.786 120 S HN 0.463 nan 8.310 nan 0.000 0.508 121 S N -0.385 115.401 115.700 0.143 0.000 3.039 121 S HA 0.146 4.667 4.470 0.085 0.000 0.251 121 S C 1.528 176.243 174.600 0.192 0.000 1.064 121 S CA -0.311 57.977 58.200 0.146 0.000 0.822 121 S CB -0.654 62.611 63.200 0.108 0.000 0.802 121 S HN 0.402 nan 8.310 nan 0.000 0.519 122 Y N 3.443 123.819 120.300 0.127 0.000 2.165 122 Y HA -0.111 4.493 4.550 0.090 0.000 0.286 122 Y C 2.589 178.567 175.900 0.131 0.000 1.155 122 Y CA 2.188 60.357 58.100 0.115 0.000 1.164 122 Y CB -0.837 37.682 38.460 0.098 0.000 0.978 122 Y HN 0.481 nan 8.280 nan 0.000 0.513 123 S N -0.340 115.402 115.700 0.069 0.000 2.407 123 S HA -0.293 4.228 4.470 0.085 0.000 0.235 123 S C 1.993 176.612 174.600 0.031 0.000 1.036 123 S CA 1.414 59.660 58.200 0.077 0.000 1.013 123 S CB -1.432 61.946 63.200 0.296 0.000 0.820 123 S HN 0.489 nan 8.310 nan 0.000 0.476 124 F N 1.879 121.641 119.950 -0.313 0.000 2.113 124 F HA 0.116 4.689 4.527 0.078 0.000 0.297 124 F C 2.458 178.172 175.800 -0.144 0.000 1.103 124 F CA 1.016 58.752 58.000 -0.439 0.000 1.248 124 F CB -0.857 37.785 39.000 -0.597 0.000 0.999 124 F HN 0.191 nan 8.300 nan 0.000 0.475 125 V N 0.274 120.019 119.914 -0.281 0.000 2.719 125 V HA -0.033 4.138 4.120 0.085 0.000 0.252 125 V C 2.374 178.260 176.094 -0.347 0.000 1.065 125 V CA 1.464 63.556 62.300 -0.347 0.000 1.086 125 V CB -0.754 30.936 31.823 -0.221 0.000 0.700 125 V HN 0.391 nan 8.190 nan 0.000 0.467 126 A N 0.128 122.633 122.820 -0.525 0.000 1.883 126 A HA -0.247 4.124 4.320 0.085 0.000 0.217 126 A C 2.197 179.703 177.584 -0.129 0.000 1.186 126 A CA 2.451 54.257 52.037 -0.386 0.000 0.624 126 A CB -0.515 18.244 19.000 -0.401 0.000 0.822 126 A HN 0.566 nan 8.150 nan 0.000 0.444 127 M N -0.536 119.014 119.600 -0.083 0.000 2.117 127 M HA -0.126 4.405 4.480 0.085 0.000 0.262 127 M C 2.521 178.768 176.300 -0.089 0.000 1.065 127 M CA 1.413 56.687 55.300 -0.045 0.000 1.114 127 M CB -0.532 31.892 32.600 -0.292 0.000 1.361 127 M HN 0.468 nan 8.290 nan 0.000 0.408 128 A N 0.638 123.473 122.820 0.025 0.000 1.933 128 A HA -0.196 4.175 4.320 0.085 0.000 0.218 128 A C 2.216 179.749 177.584 -0.085 0.000 1.175 128 A CA 1.923 53.993 52.037 0.055 0.000 0.628 128 A CB -0.667 18.250 19.000 -0.138 0.000 0.814 128 A HN 0.469 nan 8.150 nan 0.000 0.444 129 K N -0.353 119.987 120.400 -0.100 0.000 2.097 129 K HA -0.058 4.313 4.320 0.085 0.000 0.206 129 K C 2.005 178.553 176.600 -0.087 0.000 1.049 129 K CA 1.177 57.416 56.287 -0.080 0.000 0.933 129 K CB -0.275 32.194 32.500 -0.052 0.000 0.717 129 K HN 0.373 nan 8.250 nan 0.000 0.442 130 A N 0.409 123.164 122.820 -0.108 0.000 2.067 130 A HA -0.086 4.285 4.320 0.085 0.000 0.217 130 A C 2.077 179.460 177.584 -0.334 0.000 1.156 130 A CA 1.154 53.118 52.037 -0.121 0.000 0.683 130 A CB -0.449 18.585 19.000 0.057 0.000 0.808 130 A HN 0.672 nan 8.150 nan 0.000 0.455 131 C N -2.916 116.067 119.300 -0.529 0.000 3.243 131 C HA 0.484 4.995 4.460 0.085 0.000 0.286 131 C C 2.007 176.849 174.990 -0.248 0.000 1.373 131 C CA -0.108 58.577 59.018 -0.554 0.000 1.749 131 C CB -1.164 26.004 27.740 -0.953 0.000 2.313 131 C HN 0.605 nan 8.230 nan 0.000 0.644 132 R N 2.853 123.241 120.500 -0.187 0.000 2.119 132 R HA -0.189 4.202 4.340 0.085 0.000 0.246 132 R C 2.203 178.433 176.300 -0.116 0.000 1.146 132 R CA 2.517 58.534 56.100 -0.138 0.000 0.962 132 R CB -0.197 30.041 30.300 -0.104 0.000 0.863 132 R HN 0.755 nan 8.270 nan 0.000 0.442 133 S N -0.624 115.026 115.700 -0.084 0.000 2.481 133 S HA -0.059 4.462 4.470 0.085 0.000 0.231 133 S C 1.750 176.327 174.600 -0.039 0.000 0.996 133 S CA 0.817 58.986 58.200 -0.051 0.000 0.942 133 S CB 0.019 63.205 63.200 -0.024 0.000 0.768 133 S HN 0.346 nan 8.310 nan 0.000 0.520 134 M N 0.871 120.449 119.600 -0.037 0.000 2.502 134 M HA 0.337 4.868 4.480 0.085 0.000 0.243 134 M C -0.223 176.001 176.300 -0.125 0.000 1.130 134 M CA 0.218 55.538 55.300 0.034 0.000 1.055 134 M CB -0.129 32.630 32.600 0.265 0.000 1.457 134 M HN 0.194 nan 8.290 nan 0.000 0.488 135 L N 1.733 122.805 121.223 -0.251 0.000 2.331 135 L HA 0.190 4.581 4.340 0.085 0.000 0.278 135 L C 0.119 176.856 176.870 -0.222 0.000 1.106 135 L CA -0.479 54.141 54.840 -0.367 0.000 0.824 135 L CB 0.162 42.007 42.059 -0.357 0.000 1.142 135 L HN 0.143 nan 8.230 nan 0.000 0.443 136 N N 4.349 122.914 118.700 -0.226 0.000 2.530 136 N HA 0.258 5.049 4.740 0.085 0.000 0.277 136 N C -2.346 173.083 175.510 -0.136 0.000 1.168 136 N CA -1.398 51.566 53.050 -0.144 0.000 0.979 136 N CB 0.726 39.136 38.487 -0.127 0.000 1.141 136 N HN 0.304 nan 8.380 nan 0.000 0.459 137 P HA 0.010 nan 4.420 nan 0.000 0.264 137 P C 0.610 177.852 177.300 -0.096 0.000 1.183 137 P CA 0.507 63.551 63.100 -0.092 0.000 0.763 137 P CB 0.316 31.974 31.700 -0.070 0.000 0.807 138 G N 1.575 110.316 108.800 -0.099 0.000 2.143 138 G HA2 -0.227 3.784 3.960 0.085 0.000 0.249 138 G HA3 -0.227 3.784 3.960 0.085 0.000 0.249 138 G C 0.351 175.180 174.900 -0.118 0.000 0.981 138 G CA 0.072 45.113 45.100 -0.098 0.000 0.665 138 G HN 0.601 nan 8.290 nan 0.000 0.528 139 S N -0.174 115.439 115.700 -0.145 0.000 2.589 139 S HA 0.649 5.170 4.470 0.085 0.000 0.265 139 S C 0.546 175.047 174.600 -0.165 0.000 1.342 139 S CA 0.542 58.637 58.200 -0.174 0.000 1.005 139 S CB 1.559 64.614 63.200 -0.241 0.000 0.909 139 S HN 1.776 nan 8.310 nan 0.000 0.555 140 A N 1.670 124.390 122.820 -0.166 0.000 2.427 140 A HA 0.697 5.068 4.320 0.085 0.000 0.298 140 A C -1.098 176.369 177.584 -0.195 0.000 1.036 140 A CA -0.731 51.210 52.037 -0.159 0.000 0.701 140 A CB 0.779 19.702 19.000 -0.128 0.000 1.250 140 A HN 0.689 nan 8.150 nan 0.000 0.412 141 L N 2.060 123.150 121.223 -0.222 0.000 2.334 141 L HA 0.789 5.181 4.340 0.085 0.000 0.276 141 L C -0.838 176.008 176.870 -0.040 0.000 1.014 141 L CA -0.921 53.741 54.840 -0.296 0.000 0.815 141 L CB 1.736 43.470 42.059 -0.542 0.000 1.268 141 L HN 0.683 nan 8.230 nan 0.000 0.428 142 L N 1.606 122.842 121.223 0.022 0.000 2.431 142 L HA 0.723 5.114 4.340 0.085 0.000 0.266 142 L C -0.502 176.334 176.870 -0.057 0.000 0.978 142 L CA 0.254 55.106 54.840 0.020 0.000 0.822 142 L CB 2.405 44.468 42.059 0.007 0.000 1.310 142 L HN 0.634 nan 8.230 nan 0.000 0.409 143 T N 3.795 118.200 114.554 -0.249 0.000 2.907 143 T HA 0.673 5.074 4.350 0.085 0.000 0.290 143 T C -1.574 173.038 174.700 -0.147 0.000 1.066 143 T CA -0.638 61.255 62.100 -0.345 0.000 1.012 143 T CB 0.940 69.229 68.868 -0.965 0.000 1.184 143 T HN 0.454 nan 8.240 nan 0.000 0.522 144 L N 2.636 123.814 121.223 -0.076 0.000 2.329 144 L HA 0.670 5.061 4.340 0.085 0.000 0.279 144 L C 0.288 177.154 176.870 -0.007 0.000 1.014 144 L CA -0.350 54.473 54.840 -0.028 0.000 0.814 144 L CB 1.454 43.510 42.059 -0.005 0.000 1.257 144 L HN 0.758 nan 8.230 nan 0.000 0.424 145 S N 2.365 118.071 115.700 0.010 0.000 2.900 145 S HA 0.770 5.291 4.470 0.085 0.000 0.320 145 S C -1.804 172.883 174.600 0.144 0.000 1.130 145 S CA -0.280 57.953 58.200 0.056 0.000 0.863 145 S CB 1.877 65.078 63.200 0.003 0.000 1.295 145 S HN 0.442 nan 8.310 nan 0.000 0.596 146 Y N 0.235 120.509 120.300 -0.043 0.000 2.592 146 Y HA 0.404 5.002 4.550 0.081 0.000 0.334 146 Y C 0.189 176.029 175.900 -0.101 0.000 1.136 146 Y CA -0.827 57.213 58.100 -0.100 0.000 1.042 146 Y CB 0.975 39.336 38.460 -0.165 0.000 1.325 146 Y HN 0.541 nan 8.280 nan 0.000 0.457 147 L N 3.598 124.322 121.223 -0.832 0.000 2.137 147 L HA -0.047 4.344 4.340 0.085 0.000 0.213 147 L C 2.038 178.693 176.870 -0.359 0.000 1.085 147 L CA 2.758 57.282 54.840 -0.527 0.000 0.760 147 L CB -1.018 40.684 42.059 -0.594 0.000 0.893 147 L HN 1.030 nan 8.230 nan 0.000 0.434 148 G N -1.467 107.042 108.800 -0.485 0.000 2.516 148 G HA2 -0.259 3.752 3.960 0.085 0.000 0.221 148 G HA3 -0.259 3.752 3.960 0.085 0.000 0.221 148 G C 1.548 176.507 174.900 0.098 0.000 1.107 148 G CA 0.816 45.845 45.100 -0.118 0.000 0.747 148 G HN 0.654 nan 8.290 nan 0.000 0.567 149 A N 0.458 123.323 122.820 0.075 0.000 1.968 149 A HA 0.115 4.486 4.320 0.085 0.000 0.217 149 A C 2.114 179.733 177.584 0.057 0.000 1.169 149 A CA 1.590 53.682 52.037 0.092 0.000 0.638 149 A CB -0.076 18.971 19.000 0.078 0.000 0.812 149 A HN 0.473 nan 8.150 nan 0.000 0.446 150 E N -1.077 119.142 120.200 0.031 0.000 2.389 150 E HA 0.101 4.502 4.350 0.085 0.000 0.199 150 E C 0.104 176.716 176.600 0.020 0.000 0.978 150 E CA -0.018 56.403 56.400 0.035 0.000 0.912 150 E CB 0.375 30.107 29.700 0.053 0.000 0.907 150 E HN 0.360 nan 8.360 nan 0.000 0.494 151 R N 0.498 121.000 120.500 0.004 0.000 2.854 151 R HA 0.623 5.014 4.340 0.085 0.000 0.271 151 R C -0.836 175.473 176.300 0.015 0.000 0.994 151 R CA -0.886 55.218 56.100 0.007 0.000 0.945 151 R CB 1.491 31.792 30.300 0.002 0.000 1.194 151 R HN -0.066 nan 8.270 nan 0.000 0.476 152 A N 2.721 125.553 122.820 0.021 0.000 2.347 152 A HA 0.437 4.808 4.320 0.085 0.000 0.287 152 A C 0.071 177.682 177.584 0.045 0.000 1.199 152 A CA -0.236 51.816 52.037 0.025 0.000 0.851 152 A CB -0.067 18.945 19.000 0.019 0.000 1.118 152 A HN 0.558 nan 8.150 nan 0.000 0.525 153 I N 4.456 125.070 120.570 0.074 0.000 2.389 153 I HA 0.264 4.485 4.170 0.085 0.000 0.288 153 I C -2.277 173.919 176.117 0.131 0.000 0.999 153 I CA -2.257 59.100 61.300 0.095 0.000 1.129 153 I CB 2.141 40.191 38.000 0.083 0.000 1.288 153 I HN 0.422 nan 8.210 nan 0.000 0.444 154 P HA 0.007 nan 4.420 nan 0.000 0.261 154 P C 0.054 177.433 177.300 0.130 0.000 1.173 154 P CA 0.578 63.741 63.100 0.105 0.000 0.760 154 P CB 0.216 31.964 31.700 0.079 0.000 0.783 155 N N 0.250 119.027 118.700 0.128 0.000 2.961 155 N HA -0.296 4.495 4.740 0.085 0.000 0.223 155 N C 0.814 176.416 175.510 0.152 0.000 0.866 155 N CA 1.300 54.424 53.050 0.123 0.000 1.030 155 N CB -1.859 36.687 38.487 0.098 0.000 1.037 155 N HN 0.482 nan 8.380 nan 0.000 0.608 156 Y N 2.204 122.529 120.300 0.042 0.000 2.373 156 Y HA -0.097 4.503 4.550 0.083 0.000 0.293 156 Y C 1.402 177.308 175.900 0.010 0.000 1.129 156 Y CA 1.676 59.794 58.100 0.030 0.000 1.226 156 Y CB 0.040 38.546 38.460 0.078 0.000 1.000 156 Y HN 0.119 nan 8.280 nan 0.000 0.549 157 N N -0.626 118.099 118.700 0.042 0.000 1.109 157 N HA -0.362 4.429 4.740 0.085 0.000 0.118 157 N C 1.332 176.768 175.510 -0.124 0.000 0.684 157 N CA 1.837 54.886 53.050 -0.001 0.000 0.843 157 N CB -1.432 37.179 38.487 0.206 0.000 1.169 157 N HN 0.243 nan 8.380 nan 0.000 0.616 158 V N 0.851 120.804 119.914 0.065 0.000 2.794 158 V HA -0.206 3.965 4.120 0.085 0.000 0.260 158 V C 2.272 178.243 176.094 -0.205 0.000 1.103 158 V CA 1.855 64.184 62.300 0.049 0.000 1.125 158 V CB -0.386 31.553 31.823 0.194 0.000 0.702 158 V HN 0.366 nan 8.190 nan 0.000 0.494 159 M N -0.154 119.196 119.600 -0.417 0.000 2.229 159 M HA -0.019 4.513 4.480 0.085 0.000 0.264 159 M C 2.218 178.249 176.300 -0.448 0.000 1.063 159 M CA 1.605 56.532 55.300 -0.622 0.000 1.114 159 M CB -1.743 30.187 32.600 -1.117 0.000 1.387 159 M HN 0.476 nan 8.290 nan 0.000 0.420 160 G N 0.161 108.801 108.800 -0.268 0.000 2.440 160 G HA2 -0.187 3.824 3.960 0.085 0.000 0.218 160 G HA3 -0.187 3.824 3.960 0.085 0.000 0.218 160 G C 1.433 176.345 174.900 0.020 0.000 1.154 160 G CA 0.610 45.810 45.100 0.166 0.000 0.767 160 G HN 0.357 nan 8.290 nan 0.000 0.552 161 L N 1.152 122.332 121.223 -0.072 0.000 2.141 161 L HA 0.158 4.549 4.340 0.085 0.000 0.209 161 L C 3.205 179.930 176.870 -0.242 0.000 1.094 161 L CA 1.536 56.360 54.840 -0.026 0.000 0.763 161 L CB -0.603 41.550 42.059 0.156 0.000 0.908 161 L HN 0.267 nan 8.230 nan 0.000 0.437 162 A N -0.928 121.570 122.820 -0.537 0.000 1.930 162 A HA -0.135 4.236 4.320 0.085 0.000 0.217 162 A C 2.269 179.711 177.584 -0.238 0.000 1.175 162 A CA 1.231 52.848 52.037 -0.700 0.000 0.627 162 A CB -0.261 18.386 19.000 -0.588 0.000 0.815 162 A HN 0.181 nan 8.150 nan 0.000 0.443 163 K N 0.071 120.418 120.400 -0.089 0.000 2.155 163 K HA 0.088 4.459 4.320 0.085 0.000 0.203 163 K C 2.191 178.816 176.600 0.041 0.000 1.052 163 K CA 1.185 57.490 56.287 0.031 0.000 0.948 163 K CB -0.819 31.773 32.500 0.154 0.000 0.728 163 K HN 0.434 nan 8.250 nan 0.000 0.448 164 A N 0.982 123.827 122.820 0.042 0.000 1.877 164 A HA -0.177 4.194 4.320 0.085 0.000 0.216 164 A C 2.466 180.099 177.584 0.083 0.000 1.186 164 A CA 2.262 54.340 52.037 0.068 0.000 0.620 164 A CB -0.848 18.200 19.000 0.080 0.000 0.822 164 A HN 0.316 nan 8.150 nan 0.000 0.443 165 S N -0.735 115.012 115.700 0.078 0.000 2.370 165 S HA -0.185 4.336 4.470 0.085 0.000 0.226 165 S C 1.954 176.621 174.600 0.112 0.000 1.033 165 S CA 1.719 59.989 58.200 0.117 0.000 1.011 165 S CB -0.498 62.793 63.200 0.151 0.000 0.852 165 S HN 0.500 nan 8.310 nan 0.000 0.457 166 L N 1.901 123.169 121.223 0.074 0.000 2.017 166 L HA -0.035 4.356 4.340 0.085 0.000 0.208 166 L C 2.249 179.175 176.870 0.094 0.000 1.073 166 L CA 2.109 56.998 54.840 0.081 0.000 0.745 166 L CB -0.868 41.208 42.059 0.028 0.000 0.894 166 L HN 0.369 nan 8.230 nan 0.000 0.432 167 E N -0.468 119.776 120.200 0.074 0.000 2.153 167 E HA -0.210 4.191 4.350 0.085 0.000 0.194 167 E C 2.118 178.789 176.600 0.118 0.000 0.988 167 E CA 1.031 57.475 56.400 0.074 0.000 0.811 167 E CB -0.295 29.437 29.700 0.053 0.000 0.746 167 E HN 0.672 nan 8.360 nan 0.000 0.466 168 A N 1.696 124.607 122.820 0.152 0.000 1.930 168 A HA -0.193 4.178 4.320 0.085 0.000 0.217 168 A C 1.996 179.768 177.584 0.313 0.000 1.175 168 A CA 1.275 53.453 52.037 0.234 0.000 0.627 168 A CB -0.440 18.704 19.000 0.240 0.000 0.815 168 A HN 0.114 nan 8.150 nan 0.000 0.443 169 N N 0.482 119.328 118.700 0.243 0.000 2.069 169 N HA -0.147 4.644 4.740 0.085 0.000 0.191 169 N C 1.645 177.306 175.510 0.252 0.000 1.031 169 N CA 1.747 54.947 53.050 0.249 0.000 0.852 169 N CB -0.519 38.116 38.487 0.246 0.000 1.018 169 N HN 0.179 nan 8.380 nan 0.000 0.423 170 V N 1.372 121.434 119.914 0.246 0.000 2.282 170 V HA -0.260 3.911 4.120 0.085 0.000 0.249 170 V C 2.467 178.628 176.094 0.112 0.000 1.057 170 V CA 1.825 64.253 62.300 0.213 0.000 1.032 170 V CB -0.402 31.506 31.823 0.141 0.000 0.645 170 V HN 0.362 nan 8.190 nan 0.000 0.447 171 R N -1.476 119.076 120.500 0.087 0.000 2.073 171 R HA -0.164 4.227 4.340 0.085 0.000 0.234 171 R C 2.327 178.568 176.300 -0.098 0.000 1.134 171 R CA 2.014 58.098 56.100 -0.027 0.000 0.952 171 R CB -0.552 29.704 30.300 -0.074 0.000 0.850 171 R HN 0.510 nan 8.270 nan 0.000 0.433 172 Y N 0.604 120.920 120.300 0.027 0.000 2.224 172 Y HA -0.176 4.424 4.550 0.083 0.000 0.289 172 Y C 2.461 178.353 175.900 -0.013 0.000 1.146 172 Y CA 1.477 59.585 58.100 0.013 0.000 1.182 172 Y CB -0.178 38.298 38.460 0.026 0.000 0.983 172 Y HN 0.014 nan 8.280 nan 0.000 0.524 173 M N -1.109 118.552 119.600 0.101 0.000 2.132 173 M HA -0.177 4.354 4.480 0.085 0.000 0.263 173 M C 2.499 178.773 176.300 -0.044 0.000 1.065 173 M CA 1.545 56.839 55.300 -0.010 0.000 1.122 173 M CB -0.377 32.166 32.600 -0.095 0.000 1.365 173 M HN 0.293 nan 8.290 nan 0.000 0.411 174 A N 0.365 123.165 122.820 -0.034 0.000 1.933 174 A HA -0.192 4.179 4.320 0.085 0.000 0.218 174 A C 1.944 179.490 177.584 -0.063 0.000 1.175 174 A CA 1.938 53.943 52.037 -0.054 0.000 0.628 174 A CB -1.033 17.940 19.000 -0.044 0.000 0.814 174 A HN 0.616 nan 8.150 nan 0.000 0.444 175 N N -0.103 118.554 118.700 -0.071 0.000 2.300 175 N HA -0.047 4.744 4.740 0.085 0.000 0.179 175 N C 1.875 177.357 175.510 -0.046 0.000 1.016 175 N CA 1.064 54.069 53.050 -0.075 0.000 0.876 175 N CB -0.110 38.303 38.487 -0.124 0.000 0.979 175 N HN 0.379 nan 8.380 nan 0.000 0.432 176 A N 0.853 123.657 122.820 -0.027 0.000 1.929 176 A HA 0.020 4.391 4.320 0.085 0.000 0.216 176 A C 2.033 179.593 177.584 -0.040 0.000 1.176 176 A CA 0.875 52.903 52.037 -0.017 0.000 0.628 176 A CB -0.203 18.801 19.000 0.007 0.000 0.816 176 A HN 0.309 nan 8.150 nan 0.000 0.444 177 M N -0.747 118.818 119.600 -0.059 0.000 2.465 177 M HA 0.115 4.646 4.480 0.085 0.000 0.249 177 M C 2.044 178.298 176.300 -0.077 0.000 1.130 177 M CA 0.543 55.796 55.300 -0.077 0.000 1.067 177 M CB 0.097 32.633 32.600 -0.107 0.000 1.394 177 M HN 0.457 nan 8.290 nan 0.000 0.483 178 G N 2.178 110.937 108.800 -0.069 0.000 2.446 178 G HA2 -0.171 3.840 3.960 0.085 0.000 0.217 178 G HA3 -0.171 3.840 3.960 0.085 0.000 0.217 178 G C -0.987 173.876 174.900 -0.060 0.000 1.168 178 G CA 0.704 45.764 45.100 -0.067 0.000 0.771 178 G HN 0.323 nan 8.290 nan 0.000 0.551 179 P HA -0.046 nan 4.420 nan 0.000 0.218 179 P C 1.093 178.363 177.300 -0.049 0.000 1.146 179 P CA 1.194 64.267 63.100 -0.045 0.000 0.813 179 P CB -0.028 31.650 31.700 -0.037 0.000 0.778 180 E N -1.864 118.301 120.200 -0.057 0.000 2.465 180 E HA 0.296 4.697 4.350 0.085 0.000 0.191 180 E C 1.185 177.741 176.600 -0.073 0.000 1.053 180 E CA 0.446 56.809 56.400 -0.062 0.000 0.869 180 E CB -0.375 29.285 29.700 -0.067 0.000 0.977 180 E HN 0.128 nan 8.360 nan 0.000 0.483 181 G N 0.506 109.262 108.800 -0.074 0.000 2.141 181 G HA2 -0.243 3.768 3.960 0.085 0.000 0.231 181 G HA3 -0.243 3.768 3.960 0.085 0.000 0.231 181 G C 0.112 174.952 174.900 -0.101 0.000 0.984 181 G CA -0.020 45.031 45.100 -0.082 0.000 0.660 181 G HN 0.163 nan 8.290 nan 0.000 0.525 182 V N 0.856 120.705 119.914 -0.110 0.000 2.483 182 V HA 0.682 4.853 4.120 0.085 0.000 0.295 182 V C 0.688 176.708 176.094 -0.123 0.000 1.035 182 V CA -0.807 61.413 62.300 -0.134 0.000 0.896 182 V CB 1.603 33.332 31.823 -0.158 0.000 0.986 182 V HN 0.363 nan 8.190 nan 0.000 0.447 183 R N 2.425 122.848 120.500 -0.129 0.000 2.604 183 R HA 0.851 5.242 4.340 0.085 0.000 0.287 183 R C -1.525 174.707 176.300 -0.114 0.000 0.970 183 R CA -0.698 55.335 56.100 -0.112 0.000 0.946 183 R CB 2.219 32.450 30.300 -0.113 0.000 1.127 183 R HN 0.523 nan 8.270 nan 0.000 0.473 184 V N 2.723 122.591 119.914 -0.076 0.000 2.623 184 V HA 0.433 4.604 4.120 0.085 0.000 0.304 184 V C -0.615 175.485 176.094 0.010 0.000 1.054 184 V CA -0.910 61.374 62.300 -0.027 0.000 0.882 184 V CB 1.785 33.595 31.823 -0.021 0.000 1.002 184 V HN 0.818 nan 8.190 nan 0.000 0.424 185 N N 1.731 120.447 118.700 0.026 0.000 2.902 185 N HA 0.893 5.684 4.740 0.085 0.000 0.268 185 N C -0.890 174.617 175.510 -0.004 0.000 1.450 185 N CA -0.442 52.611 53.050 0.005 0.000 0.819 185 N CB 2.671 41.142 38.487 -0.027 0.000 1.540 185 N HN 0.816 nan 8.380 nan 0.000 0.545 186 A N 0.279 123.081 122.820 -0.030 0.000 2.539 186 A HA 0.747 5.118 4.320 0.085 0.000 0.296 186 A C -1.252 176.296 177.584 -0.059 0.000 1.073 186 A CA -0.511 51.488 52.037 -0.064 0.000 0.700 186 A CB 1.163 20.114 19.000 -0.082 0.000 1.296 186 A HN 0.531 nan 8.150 nan 0.000 0.405 187 I N 1.191 121.728 120.570 -0.056 0.000 2.378 187 I HA 0.362 4.583 4.170 0.085 0.000 0.291 187 I C 0.358 176.432 176.117 -0.072 0.000 0.992 187 I CA -0.342 60.928 61.300 -0.049 0.000 1.154 187 I CB 2.080 40.077 38.000 -0.005 0.000 1.315 187 I HN 0.541 nan 8.210 nan 0.000 0.448 188 S N 6.017 121.631 115.700 -0.142 0.000 2.434 188 S HA 0.651 5.172 4.470 0.085 0.000 0.318 188 S C -0.127 174.451 174.600 -0.036 0.000 1.062 188 S CA -0.570 57.548 58.200 -0.136 0.000 1.116 188 S CB 0.267 63.251 63.200 -0.360 0.000 0.977 188 S HN 0.637 nan 8.310 nan 0.000 0.480 189 A N 4.078 126.926 122.820 0.046 0.000 2.304 189 A HA 0.778 5.149 4.320 0.085 0.000 0.301 189 A C 0.828 178.486 177.584 0.122 0.000 1.132 189 A CA -0.291 51.789 52.037 0.072 0.000 0.819 189 A CB 0.419 19.457 19.000 0.063 0.000 1.094 189 A HN 0.904 nan 8.150 nan 0.000 0.492 190 G N 0.504 109.342 108.800 0.064 0.000 2.588 190 G HA2 0.542 4.553 3.960 0.085 0.000 0.281 190 G HA3 0.542 4.553 3.960 0.085 0.000 0.281 190 G C -2.689 172.255 174.900 0.072 0.000 1.236 190 G CA -1.359 43.754 45.100 0.021 0.000 0.969 190 G HN 0.549 nan 8.290 nan 0.000 0.504 191 P HA 0.199 nan 4.420 nan 0.000 0.266 191 P C -0.483 176.808 177.300 -0.015 0.000 1.195 191 P CA 0.251 63.351 63.100 -0.001 0.000 0.768 191 P CB 0.724 32.396 31.700 -0.046 0.000 0.838 192 I N 2.765 123.324 120.570 -0.018 0.000 2.433 192 I HA 0.315 4.536 4.170 0.085 0.000 0.292 192 I C 1.760 177.871 176.117 -0.010 0.000 1.001 192 I CA -0.773 60.522 61.300 -0.009 0.000 1.119 192 I CB 2.064 40.062 38.000 -0.003 0.000 1.289 192 I HN 0.350 nan 8.210 nan 0.000 0.438 193 R N 2.154 122.652 120.500 -0.003 0.000 2.082 193 R HA -0.181 4.210 4.340 0.085 0.000 0.234 193 R C 2.227 178.525 176.300 -0.003 0.000 1.136 193 R CA 2.629 58.728 56.100 -0.001 0.000 0.935 193 R CB -0.199 30.104 30.300 0.004 0.000 0.842 193 R HN 0.876 nan 8.270 nan 0.000 0.430 194 T N -0.857 113.696 114.554 -0.002 0.000 2.881 194 T HA -0.108 4.293 4.350 0.085 0.000 0.270 194 T C 0.994 175.688 174.700 -0.009 0.000 1.068 194 T CA 0.539 62.636 62.100 -0.005 0.000 1.131 194 T CB -0.091 68.775 68.868 -0.005 0.000 0.871 194 T HN -0.025 nan 8.240 nan 0.000 0.479 207 L N 1.437 122.697 121.223 0.063 0.000 2.083 207 L HA -0.047 4.344 4.340 0.085 0.000 0.209 207 L C 2.485 179.392 176.870 0.062 0.000 1.083 207 L CA 1.751 56.619 54.840 0.047 0.000 0.752 207 L CB -0.532 41.543 42.059 0.027 0.000 0.899 207 L HN 0.565 nan 8.230 nan 0.000 0.433 208 A N -1.612 121.251 122.820 0.072 0.000 2.066 208 A HA -0.222 4.149 4.320 0.085 0.000 0.218 208 A C 2.187 179.834 177.584 0.106 0.000 1.157 208 A CA 1.065 53.145 52.037 0.072 0.000 0.670 208 A CB -0.737 18.299 19.000 0.059 0.000 0.804 208 A HN 0.514 nan 8.150 nan 0.000 0.453 209 H N -1.354 117.745 119.070 0.049 0.000 2.333 209 H HA -0.141 4.466 4.556 0.085 0.000 0.302 209 H C 2.250 177.641 175.328 0.105 0.000 1.075 209 H CA 1.774 57.862 56.048 0.067 0.000 1.348 209 H CB -0.246 29.560 29.762 0.073 0.000 1.393 209 H HN 0.471 nan 8.280 nan 0.000 0.509 210 C N 1.517 120.893 119.300 0.128 0.000 2.413 210 C HA -0.109 4.403 4.460 0.085 0.000 0.276 210 C C 2.586 177.616 174.990 0.066 0.000 1.248 210 C CA 1.643 60.722 59.018 0.101 0.000 1.742 210 C CB -0.858 26.896 27.740 0.024 0.000 2.017 210 C HN 0.669 nan 8.230 nan 0.000 0.481 211 E N 0.536 120.760 120.200 0.040 0.000 2.107 211 E HA -0.055 4.346 4.350 0.085 0.000 0.191 211 E C 2.322 178.927 176.600 0.008 0.000 0.982 211 E CA 1.171 57.588 56.400 0.029 0.000 0.809 211 E CB -0.296 29.420 29.700 0.026 0.000 0.756 211 E HN 0.710 nan 8.360 nan 0.000 0.459 212 A N 0.827 123.639 122.820 -0.014 0.000 2.067 212 A HA -0.076 4.295 4.320 0.085 0.000 0.219 212 A C 2.177 179.719 177.584 -0.070 0.000 1.158 212 A CA 0.898 52.916 52.037 -0.032 0.000 0.661 212 A CB 0.017 19.005 19.000 -0.020 0.000 0.801 212 A HN 0.131 nan 8.150 nan 0.000 0.452 213 V N -0.515 119.335 119.914 -0.107 0.000 3.661 213 V HA 0.039 4.210 4.120 0.085 0.000 0.271 213 V C 0.618 176.674 176.094 -0.063 0.000 1.315 213 V CA 0.801 63.016 62.300 -0.140 0.000 1.072 213 V CB 0.161 31.801 31.823 -0.304 0.000 0.830 213 V HN 0.389 nan 8.190 nan 0.000 0.443 214 T N 2.500 117.073 114.554 0.032 0.000 2.780 214 T HA 0.205 4.607 4.350 0.085 0.000 0.294 214 T C -1.521 173.189 174.700 0.017 0.000 0.949 214 T CA -0.900 61.244 62.100 0.074 0.000 1.074 214 T CB 1.640 70.586 68.868 0.131 0.000 0.910 214 T HN 0.090 nan 8.240 nan 0.000 0.501 215 P HA -0.134 nan 4.420 nan 0.000 0.216 215 P C 1.519 178.818 177.300 -0.002 0.000 1.154 215 P CA 1.080 64.172 63.100 -0.013 0.000 0.865 215 P CB -0.176 31.514 31.700 -0.018 0.000 0.789 216 I N -5.622 114.955 120.570 0.011 0.000 3.291 216 I HA 0.128 4.350 4.170 0.085 0.000 0.279 216 I C 0.072 176.197 176.117 0.012 0.000 1.294 216 I CA 0.346 61.653 61.300 0.011 0.000 1.428 216 I CB -0.468 37.542 38.000 0.016 0.000 1.070 216 I HN -0.213 nan 8.210 nan 0.000 0.478 217 R N 2.076 122.585 120.500 0.015 0.000 3.531 217 R HA -0.161 4.230 4.340 0.085 0.000 0.280 217 R C -0.615 175.695 176.300 0.017 0.000 1.130 217 R CA 1.136 57.244 56.100 0.013 0.000 0.757 217 R CB -2.123 28.181 30.300 0.006 0.000 1.218 217 R HN 0.893 nan 8.270 nan 0.000 0.454 218 R N -3.413 117.101 120.500 0.023 0.000 2.765 218 R HA 0.412 4.803 4.340 0.085 0.000 0.277 218 R C -0.636 175.677 176.300 0.023 0.000 1.028 218 R CA -0.603 55.509 56.100 0.021 0.000 0.860 218 R CB 0.454 30.764 30.300 0.017 0.000 1.270 218 R HN 0.010 nan 8.270 nan 0.000 0.484 219 T N -1.093 113.471 114.554 0.016 0.000 2.899 219 T HA 0.480 4.881 4.350 0.085 0.000 0.284 219 T C 0.925 175.634 174.700 0.015 0.000 1.004 219 T CA -0.522 61.584 62.100 0.010 0.000 1.043 219 T CB 1.299 70.167 68.868 0.001 0.000 1.013 219 T HN 0.679 nan 8.240 nan 0.000 0.518 220 V N 0.090 120.014 119.914 0.016 0.000 3.003 220 V HA 0.670 4.842 4.120 0.085 0.000 0.305 220 V C 0.505 176.612 176.094 0.021 0.000 1.078 220 V CA -0.498 61.815 62.300 0.023 0.000 1.083 220 V CB 0.375 32.215 31.823 0.029 0.000 1.039 220 V HN 1.271 nan 8.190 nan 0.000 0.481 221 T N 0.463 115.032 114.554 0.025 0.000 2.949 221 T HA 0.542 4.943 4.350 0.085 0.000 0.287 221 T C 1.133 175.853 174.700 0.033 0.000 1.034 221 T CA -0.109 62.007 62.100 0.027 0.000 1.018 221 T CB 1.444 70.329 68.868 0.028 0.000 1.135 221 T HN 1.129 nan 8.240 nan 0.000 0.532 222 I N -1.618 118.974 120.570 0.036 0.000 2.614 222 I HA -0.001 4.220 4.170 0.085 0.000 0.258 222 I C 1.787 177.934 176.117 0.051 0.000 1.189 222 I CA 1.161 62.488 61.300 0.045 0.000 1.462 222 I CB -0.509 37.522 38.000 0.052 0.000 1.092 222 I HN 0.523 nan 8.210 nan 0.000 0.442 223 E N 1.750 121.979 120.200 0.049 0.000 2.046 223 E HA -0.165 4.236 4.350 0.085 0.000 0.190 223 E C 1.830 178.461 176.600 0.051 0.000 0.982 223 E CA 1.405 57.835 56.400 0.050 0.000 0.800 223 E CB -0.212 29.515 29.700 0.045 0.000 0.756 223 E HN 0.497 nan 8.360 nan 0.000 0.449 224 D N -0.157 120.270 120.400 0.045 0.000 2.104 224 D HA -0.137 4.554 4.640 0.085 0.000 0.194 224 D C 1.982 178.313 176.300 0.053 0.000 0.994 224 D CA 1.069 55.095 54.000 0.044 0.000 0.830 224 D CB -0.203 40.619 40.800 0.037 0.000 0.959 224 D HN 0.030 nan 8.370 nan 0.000 0.452 225 V N 0.827 120.772 119.914 0.051 0.000 2.358 225 V HA -0.135 4.036 4.120 0.085 0.000 0.246 225 V C 2.557 178.690 176.094 0.067 0.000 1.047 225 V CA 1.963 64.296 62.300 0.055 0.000 1.035 225 V CB -0.980 30.871 31.823 0.046 0.000 0.658 225 V HN 0.232 nan 8.190 nan 0.000 0.452 226 G N 0.129 108.968 108.800 0.064 0.000 2.422 226 G HA2 -0.257 3.754 3.960 0.085 0.000 0.218 226 G HA3 -0.257 3.754 3.960 0.085 0.000 0.218 226 G C 1.449 176.408 174.900 0.099 0.000 1.146 226 G CA 0.869 46.010 45.100 0.069 0.000 0.769 226 G HN 0.501 nan 8.290 nan 0.000 0.547 227 N N 0.814 119.575 118.700 0.102 0.000 2.142 227 N HA -0.061 4.730 4.740 0.085 0.000 0.186 227 N C 2.531 178.155 175.510 0.190 0.000 1.023 227 N CA 1.210 54.348 53.050 0.146 0.000 0.852 227 N CB -0.364 38.190 38.487 0.113 0.000 0.998 227 N HN 0.190 nan 8.380 nan 0.000 0.424 228 S N 0.713 116.499 115.700 0.144 0.000 2.382 228 S HA -0.025 4.496 4.470 0.085 0.000 0.228 228 S C 2.051 176.779 174.600 0.212 0.000 1.027 228 S CA 1.013 59.319 58.200 0.177 0.000 0.991 228 S CB -0.216 63.055 63.200 0.118 0.000 0.823 228 S HN 0.490 nan 8.310 nan 0.000 0.469 229 A N 1.606 124.514 122.820 0.148 0.000 1.902 229 A HA 0.081 4.452 4.320 0.085 0.000 0.217 229 A C 2.358 180.028 177.584 0.143 0.000 1.181 229 A CA 1.736 53.843 52.037 0.116 0.000 0.623 229 A CB -1.118 17.933 19.000 0.085 0.000 0.818 229 A HN 0.513 nan 8.150 nan 0.000 0.443 230 A N -0.879 122.063 122.820 0.204 0.000 1.902 230 A HA -0.065 4.306 4.320 0.085 0.000 0.217 230 A C 2.058 179.872 177.584 0.383 0.000 1.181 230 A CA 1.737 53.942 52.037 0.279 0.000 0.623 230 A CB -0.787 18.397 19.000 0.307 0.000 0.818 230 A HN 0.824 nan 8.150 nan 0.000 0.443 231 F N 0.799 120.871 119.950 0.202 0.000 2.095 231 F HA -0.144 4.425 4.527 0.070 0.000 0.298 231 F C 1.764 177.548 175.800 -0.027 0.000 1.104 231 F CA 1.806 59.788 58.000 -0.031 0.000 1.232 231 F CB -0.464 38.471 39.000 -0.107 0.000 0.987 231 F HN 0.125 nan 8.300 nan 0.000 0.475 232 L N -0.648 120.441 121.223 -0.222 0.000 2.353 232 L HA -0.224 4.167 4.340 0.085 0.000 0.220 232 L C 1.973 178.700 176.870 -0.238 0.000 1.133 232 L CA 0.655 55.279 54.840 -0.361 0.000 0.798 232 L CB -0.795 41.200 42.059 -0.107 0.000 0.922 232 L HN 0.312 nan 8.230 nan 0.000 0.445 233 C N -0.982 118.253 119.300 -0.107 0.000 2.906 233 C HA 0.130 4.641 4.460 0.085 0.000 0.274 233 C C 1.690 176.646 174.990 -0.056 0.000 1.257 233 C CA -0.404 58.575 59.018 -0.065 0.000 1.695 233 C CB -0.798 26.945 27.740 0.004 0.000 1.958 233 C HN 0.523 nan 8.230 nan 0.000 0.619 234 S N 0.292 115.945 115.700 -0.078 0.000 2.713 234 S HA 0.297 4.818 4.470 0.085 0.000 0.283 234 S C 0.300 174.821 174.600 -0.132 0.000 1.161 234 S CA -0.230 57.957 58.200 -0.021 0.000 0.999 234 S CB 0.781 64.045 63.200 0.107 0.000 1.039 234 S HN 0.275 nan 8.310 nan 0.000 0.548 235 D N 0.493 120.852 120.400 -0.069 0.000 2.371 235 D HA 0.053 4.744 4.640 0.085 0.000 0.221 235 D C 1.570 177.802 176.300 -0.113 0.000 0.986 235 D CA 0.375 54.321 54.000 -0.089 0.000 0.899 235 D CB -0.266 40.507 40.800 -0.046 0.000 0.902 235 D HN 0.454 nan 8.370 nan 0.000 0.530 236 L N 0.704 121.841 121.223 -0.143 0.000 2.265 236 L HA -0.102 4.289 4.340 0.085 0.000 0.215 236 L C 1.573 178.361 176.870 -0.137 0.000 1.117 236 L CA 0.953 55.735 54.840 -0.096 0.000 0.782 236 L CB -0.197 41.822 42.059 -0.066 0.000 0.914 236 L HN 0.022 nan 8.230 nan 0.000 0.441 237 S N -1.515 113.941 115.700 -0.406 0.000 2.537 237 S HA 0.327 4.848 4.470 0.085 0.000 0.246 237 S C 1.419 175.870 174.600 -0.249 0.000 1.036 237 S CA 0.073 57.985 58.200 -0.481 0.000 1.041 237 S CB 0.711 63.270 63.200 -1.068 0.000 0.799 237 S HN 0.201 nan 8.310 nan 0.000 0.456 238 A N 1.506 124.233 122.820 -0.155 0.000 2.070 238 A HA 0.201 4.572 4.320 0.085 0.000 0.220 238 A C 2.024 179.557 177.584 -0.085 0.000 1.159 238 A CA 1.305 53.275 52.037 -0.110 0.000 0.656 238 A CB -1.070 17.883 19.000 -0.079 0.000 0.800 238 A HN 0.728 nan 8.150 nan 0.000 0.453 239 G N -1.027 107.732 108.800 -0.068 0.000 2.985 239 G HA2 0.363 4.374 3.960 0.085 0.000 0.209 239 G HA3 0.363 4.374 3.960 0.085 0.000 0.209 239 G C 0.366 175.239 174.900 -0.044 0.000 1.165 239 G CA -0.042 45.032 45.100 -0.044 0.000 0.776 239 G HN 0.425 nan 8.290 nan 0.000 0.541 240 I N 0.861 121.390 120.570 -0.069 0.000 2.362 240 I HA 0.493 4.714 4.170 0.085 0.000 0.289 240 I C -0.538 175.536 176.117 -0.072 0.000 0.994 240 I CA -0.472 60.793 61.300 -0.059 0.000 1.158 240 I CB 2.061 40.026 38.000 -0.057 0.000 1.315 240 I HN -0.058 nan 8.210 nan 0.000 0.451 241 S N 3.465 119.134 115.700 -0.052 0.000 2.537 241 S HA 0.652 5.174 4.470 0.085 0.000 0.270 241 S C 0.310 174.888 174.600 -0.037 0.000 1.142 241 S CA 0.275 58.443 58.200 -0.052 0.000 0.870 241 S CB 1.722 64.885 63.200 -0.062 0.000 1.112 241 S HN 1.104 nan 8.310 nan 0.000 0.466 242 G N 2.124 110.907 108.800 -0.028 0.000 2.153 242 G HA2 -0.211 3.800 3.960 0.085 0.000 0.252 242 G HA3 -0.211 3.800 3.960 0.085 0.000 0.252 242 G C -0.200 174.696 174.900 -0.007 0.000 0.994 242 G CA 0.797 45.887 45.100 -0.017 0.000 0.698 242 G HN 0.810 nan 8.290 nan 0.000 0.521 243 E N -0.446 119.751 120.200 -0.006 0.000 2.242 243 E HA 0.615 5.016 4.350 0.085 0.000 0.275 243 E C -0.033 176.563 176.600 -0.007 0.000 1.002 243 E CA -0.667 55.734 56.400 0.002 0.000 0.841 243 E CB 1.628 31.332 29.700 0.007 0.000 1.109 243 E HN 0.257 nan 8.360 nan 0.000 0.394 244 V N 5.007 124.913 119.914 -0.013 0.000 2.293 244 V HA 0.263 4.434 4.120 0.085 0.000 0.275 244 V C -0.596 175.431 176.094 -0.111 0.000 1.021 244 V CA -0.808 61.445 62.300 -0.079 0.000 0.815 244 V CB 1.185 32.943 31.823 -0.107 0.000 1.025 244 V HN 0.521 nan 8.190 nan 0.000 0.448 245 V N 4.847 124.710 119.914 -0.085 0.000 2.432 245 V HA 0.318 4.489 4.120 0.085 0.000 0.275 245 V C -0.101 175.938 176.094 -0.092 0.000 1.043 245 V CA -0.675 61.615 62.300 -0.017 0.000 0.925 245 V CB 0.942 32.794 31.823 0.048 0.000 0.985 245 V HN 0.846 nan 8.190 nan 0.000 0.466 246 H N 2.889 121.973 119.070 0.023 0.000 2.723 246 H HA 0.434 5.044 4.556 0.090 0.000 0.294 246 H C -0.187 175.156 175.328 0.025 0.000 1.079 246 H CA -0.343 55.717 56.048 0.019 0.000 1.411 246 H CB 1.101 30.871 29.762 0.013 0.000 1.439 246 H HN 0.387 nan 8.280 nan 0.000 0.474 247 V N 4.226 124.198 119.914 0.097 0.000 2.225 247 V HA 0.118 4.289 4.120 0.085 0.000 0.264 247 V C -0.095 176.043 176.094 0.073 0.000 1.067 247 V CA -0.442 61.903 62.300 0.075 0.000 0.903 247 V CB 0.185 32.040 31.823 0.054 0.000 1.136 247 V HN 0.915 nan 8.190 nan 0.000 0.456 248 D N 1.324 121.780 120.400 0.092 0.000 2.651 248 D HA 0.180 4.871 4.640 0.085 0.000 0.280 248 D C 1.221 177.578 176.300 0.095 0.000 1.496 248 D CA 0.252 54.300 54.000 0.079 0.000 0.792 248 D CB 0.445 41.300 40.800 0.091 0.000 1.144 248 D HN 0.557 nan 8.370 nan 0.000 0.470 249 G N 0.277 109.122 108.800 0.075 0.000 2.168 249 G HA2 -0.083 3.928 3.960 0.085 0.000 0.257 249 G HA3 -0.083 3.928 3.960 0.085 0.000 0.257 249 G C 1.257 176.197 174.900 0.066 0.000 0.997 249 G CA 0.749 45.886 45.100 0.063 0.000 0.708 249 G HN 1.501 nan 8.290 nan 0.000 0.520 250 G N -1.619 107.225 108.800 0.073 0.000 2.176 250 G HA2 -0.196 3.815 3.960 0.085 0.000 0.253 250 G HA3 -0.196 3.815 3.960 0.085 0.000 0.253 250 G C 1.023 175.947 174.900 0.041 0.000 0.979 250 G CA 1.077 46.198 45.100 0.034 0.000 0.641 250 G HN 1.585 nan 8.290 nan 0.000 0.530 251 F N 2.867 122.789 119.950 -0.047 0.000 2.087 251 F HA -0.171 4.408 4.527 0.086 0.000 0.299 251 F C 2.679 178.433 175.800 -0.076 0.000 1.100 251 F CA 2.975 60.939 58.000 -0.059 0.000 1.226 251 F CB -0.306 38.664 39.000 -0.049 0.000 0.983 251 F HN 0.512 nan 8.300 nan 0.000 0.479 252 S N 0.390 116.142 115.700 0.087 0.000 2.481 252 S HA -0.131 4.390 4.470 0.085 0.000 0.231 252 S C 1.506 176.000 174.600 -0.176 0.000 0.996 252 S CA 0.938 59.107 58.200 -0.053 0.000 0.942 252 S CB -1.181 62.019 63.200 0.001 0.000 0.768 252 S HN 0.532 nan 8.310 nan 0.000 0.520 253 I N -0.564 119.907 120.570 -0.166 0.000 3.875 253 I HA 0.621 4.842 4.170 0.085 0.000 0.329 253 I C 0.611 176.636 176.117 -0.154 0.000 1.295 253 I CA -0.986 60.223 61.300 -0.152 0.000 1.129 253 I CB -0.316 37.610 38.000 -0.124 0.000 1.008 253 I HN 0.298 nan 8.210 nan 0.000 0.413 254 A N 1.120 123.813 122.820 -0.213 0.000 2.299 254 A HA 0.969 5.340 4.320 0.085 0.000 0.332 254 A C -0.279 177.168 177.584 -0.228 0.000 1.131 254 A CA -0.077 51.837 52.037 -0.204 0.000 0.844 254 A CB 1.006 19.874 19.000 -0.220 0.000 1.251 254 A HN 0.619 nan 8.150 nan 0.000 0.486 255 A N -0.057 122.661 122.820 -0.168 0.000 2.555 255 A HA 0.619 4.991 4.320 0.085 0.000 0.297 255 A C -0.093 177.433 177.584 -0.097 0.000 1.060 255 A CA 0.121 52.073 52.037 -0.142 0.000 0.710 255 A CB 0.269 19.205 19.000 -0.107 0.000 1.282 255 A HN 1.700 nan 8.150 nan 0.000 0.399 256 M N 0.062 119.617 119.600 -0.075 0.000 2.939 256 M HA -0.184 4.347 4.480 0.085 0.000 0.202 256 M C -0.023 176.251 176.300 -0.043 0.000 0.592 256 M CA 0.687 55.962 55.300 -0.041 0.000 0.749 256 M CB -1.636 30.943 32.600 -0.034 0.000 2.692 256 M HN 0.884 nan 8.290 nan 0.000 0.382 257 N N 1.713 120.370 118.700 -0.071 0.000 2.454 257 N HA 0.301 5.092 4.740 0.085 0.000 0.260 257 N C 0.032 175.518 175.510 -0.040 0.000 1.218 257 N CA 0.512 53.520 53.050 -0.071 0.000 0.904 257 N CB 0.636 39.055 38.487 -0.114 0.000 1.065 257 N HN 0.333 nan 8.380 nan 0.000 0.462 258 E N 0.000 120.184 120.200 -0.026 0.000 2.725 258 E HA 0.000 4.401 4.350 0.085 0.000 0.291 258 E CA 0.000 56.397 56.400 -0.006 0.000 0.976 258 E CB 0.000 29.708 29.700 0.014 0.000 0.812 258 E HN 0.000 nan 8.360 nan 0.000 0.440