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 1cn1_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQDGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DATSVSYDVD LNDVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HQTDALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPEGSSV GRALFYAPVH IWESSAATVS FEATFAFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.576 177.584 -0.013 0.000 1.274 1 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 1 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 2 D N 1.606 121.999 120.400 -0.011 0.000 2.198 2 D HA 0.518 5.167 4.640 0.016 0.000 0.245 2 D C -0.034 176.266 176.300 -0.000 0.000 1.079 2 D CA 0.970 54.966 54.000 -0.007 0.000 0.854 2 D CB 1.602 42.395 40.800 -0.012 0.000 1.148 2 D HN 0.434 nan 8.370 nan 0.000 0.456 3 T N 1.047 115.604 114.554 0.006 0.000 2.952 3 T HA 0.740 5.100 4.350 0.016 0.000 0.286 3 T C -0.195 174.524 174.700 0.032 0.000 1.024 3 T CA -0.595 61.512 62.100 0.012 0.000 1.029 3 T CB 1.037 69.908 68.868 0.006 0.000 1.094 3 T HN 0.405 nan 8.240 nan 0.000 0.515 4 I N -0.935 119.662 120.570 0.045 0.000 2.882 4 I HA 0.705 4.884 4.170 0.016 0.000 0.298 4 I C -1.903 174.254 176.117 0.065 0.000 1.462 4 I CA -1.222 60.123 61.300 0.075 0.000 1.000 4 I CB 1.609 39.665 38.000 0.094 0.000 1.340 4 I HN 0.483 nan 8.210 nan 0.000 0.462 5 V N 3.616 123.561 119.914 0.052 0.000 2.398 5 V HA 0.983 5.113 4.120 0.016 0.000 0.282 5 V C -0.135 175.936 176.094 -0.038 0.000 1.014 5 V CA 0.385 62.690 62.300 0.008 0.000 0.838 5 V CB 0.720 32.531 31.823 -0.021 0.000 1.018 5 V HN 1.390 nan 8.190 nan 0.000 0.432 6 A N 3.948 126.767 122.820 -0.002 0.000 2.599 6 A HA 0.812 5.141 4.320 0.016 0.000 0.294 6 A C -0.919 176.667 177.584 0.004 0.000 1.055 6 A CA -0.328 51.652 52.037 -0.095 0.000 0.683 6 A CB 1.839 20.814 19.000 -0.040 0.000 1.278 6 A HN 1.503 nan 8.150 nan 0.000 0.412 7 V N -0.193 119.717 119.914 -0.007 0.000 2.546 7 V HA 0.778 4.908 4.120 0.016 0.000 0.284 7 V C -0.045 176.127 176.094 0.130 0.000 1.050 7 V CA -0.052 62.299 62.300 0.085 0.000 0.981 7 V CB 1.351 33.261 31.823 0.145 0.000 0.990 7 V HN 1.069 nan 8.190 nan 0.000 0.474 8 E N 5.413 125.676 120.200 0.104 0.000 2.234 8 E HA 0.387 4.747 4.350 0.016 0.000 0.266 8 E C -1.297 175.360 176.600 0.095 0.000 0.877 8 E CA -0.873 55.580 56.400 0.088 0.000 0.758 8 E CB 2.212 31.947 29.700 0.058 0.000 1.170 8 E HN 0.828 nan 8.360 nan 0.000 0.415 9 L N 3.874 125.193 121.223 0.160 0.000 2.719 9 L HA 0.207 4.557 4.340 0.016 0.000 0.236 9 L C 0.127 177.204 176.870 0.344 0.000 1.285 9 L CA -0.502 54.620 54.840 0.470 0.000 1.222 9 L CB -0.157 42.182 42.059 0.467 0.000 1.493 9 L HN 0.561 nan 8.230 nan 0.000 0.415 10 D N 1.511 121.981 120.400 0.117 0.000 2.571 10 D HA -0.043 4.606 4.640 0.016 0.000 0.231 10 D C 1.117 177.382 176.300 -0.058 0.000 1.133 10 D CA 0.730 54.672 54.000 -0.096 0.000 0.862 10 D CB 1.299 41.723 40.800 -0.628 0.000 1.179 10 D HN 0.421 nan 8.370 nan 0.000 0.474 11 T N 0.728 115.245 114.554 -0.063 0.000 3.337 11 T HA 0.194 4.553 4.350 0.016 0.000 0.299 11 T C -0.139 174.588 174.700 0.045 0.000 0.998 11 T CA -0.598 61.427 62.100 -0.125 0.000 0.948 11 T CB -0.468 68.300 68.868 -0.165 0.000 1.170 11 T HN 0.446 nan 8.240 nan 0.000 0.508 12 Y N 2.020 122.308 120.300 -0.020 0.000 2.274 12 Y HA 0.357 4.917 4.550 0.016 0.000 0.323 12 Y C -2.935 173.008 175.900 0.073 0.000 1.171 12 Y CA -2.378 55.740 58.100 0.029 0.000 1.163 12 Y CB 2.010 40.501 38.460 0.051 0.000 1.183 12 Y HN -0.023 nan 8.280 nan 0.000 0.424 13 P HA -0.020 nan 4.420 nan 0.000 0.262 13 P C -1.395 176.105 177.300 0.334 0.000 1.182 13 P CA 0.483 63.831 63.100 0.413 0.000 0.761 13 P CB 0.473 32.344 31.700 0.284 0.000 0.795 14 N N 0.862 119.669 118.700 0.178 0.000 2.752 14 N HA 0.082 4.832 4.740 0.016 0.000 0.260 14 N C 0.771 176.299 175.510 0.031 0.000 1.562 14 N CA -0.396 52.670 53.050 0.027 0.000 0.788 14 N CB 0.315 38.769 38.487 -0.056 0.000 1.192 14 N HN 0.299 nan 8.380 nan 0.000 0.503 15 T N -3.381 111.191 114.554 0.030 0.000 3.118 15 T HA -0.127 4.232 4.350 0.016 0.000 0.269 15 T C 0.816 175.514 174.700 -0.003 0.000 1.166 15 T CA 1.020 63.123 62.100 0.005 0.000 1.073 15 T CB -0.004 68.871 68.868 0.012 0.000 0.884 15 T HN 0.161 nan 8.240 nan 0.000 0.550 16 D N 1.137 121.533 120.400 -0.006 0.000 2.277 16 D HA 0.173 4.823 4.640 0.016 0.000 0.209 16 D C 1.504 177.798 176.300 -0.009 0.000 0.970 16 D CA 0.376 54.369 54.000 -0.012 0.000 0.874 16 D CB 0.084 40.869 40.800 -0.025 0.000 0.982 16 D HN 0.697 nan 8.370 nan 0.000 0.504 17 I N -4.315 116.254 120.570 -0.001 0.000 4.082 17 I HA 0.514 4.694 4.170 0.016 0.000 0.337 17 I C 1.151 177.273 176.117 0.008 0.000 1.352 17 I CA -0.058 61.247 61.300 0.009 0.000 1.097 17 I CB 0.840 38.858 38.000 0.030 0.000 1.048 17 I HN -0.036 nan 8.210 nan 0.000 0.393 18 G N 1.049 109.844 108.800 -0.008 0.000 2.143 18 G HA2 -0.235 3.735 3.960 0.016 0.000 0.175 18 G HA3 -0.235 3.735 3.960 0.016 0.000 0.175 18 G C -0.333 174.518 174.900 -0.083 0.000 1.004 18 G CA -0.106 44.971 45.100 -0.038 0.000 0.671 18 G HN 0.348 nan 8.290 nan 0.000 0.512 19 D N 2.273 122.656 120.400 -0.028 0.000 2.608 19 D HA 0.341 4.990 4.640 0.016 0.000 0.224 19 D C -1.163 175.104 176.300 -0.055 0.000 1.123 19 D CA -1.382 52.635 54.000 0.029 0.000 1.030 19 D CB 0.775 41.731 40.800 0.260 0.000 1.093 19 D HN 0.293 nan 8.370 nan 0.000 0.497 20 P HA -0.118 nan 4.420 nan 0.000 0.272 20 P C 1.097 178.280 177.300 -0.195 0.000 1.225 20 P CA -0.070 62.893 63.100 -0.228 0.000 0.800 20 P CB 0.779 32.282 31.700 -0.329 0.000 0.894 21 S N -0.104 115.437 115.700 -0.266 0.000 2.570 21 S HA -0.231 4.249 4.470 0.016 0.000 0.300 21 S C 0.708 175.198 174.600 -0.182 0.000 1.224 21 S CA 2.304 60.345 58.200 -0.264 0.000 1.103 21 S CB -0.866 61.952 63.200 -0.637 0.000 1.009 21 S HN 0.640 nan 8.310 nan 0.000 0.458 22 Y N -2.442 117.949 120.300 0.151 0.000 2.962 22 Y HA 0.480 5.039 4.550 0.016 0.000 0.287 22 Y C -3.015 173.046 175.900 0.267 0.000 1.785 22 Y CA -1.888 56.302 58.100 0.150 0.000 1.077 22 Y CB -0.182 38.340 38.460 0.105 0.000 2.494 22 Y HN -0.274 nan 8.280 nan 0.000 0.387 23 P HA 0.135 nan 4.420 nan 0.000 0.271 23 P C -1.235 176.403 177.300 0.563 0.000 1.216 23 P CA 0.899 64.210 63.100 0.352 0.000 0.776 23 P CB 0.544 32.350 31.700 0.176 0.000 0.881 24 H N 2.751 122.073 119.070 0.420 0.000 3.099 24 H HA 0.250 4.816 4.556 0.017 0.000 0.342 24 H C -0.312 175.216 175.328 0.334 0.000 1.054 24 H CA -1.079 55.164 56.048 0.325 0.000 1.328 24 H CB 0.657 30.518 29.762 0.164 0.000 1.876 24 H HN 0.144 nan 8.280 nan 0.000 0.495 25 I N 0.771 121.453 120.570 0.187 0.000 2.779 25 I HA 0.733 4.913 4.170 0.016 0.000 0.285 25 I C 0.371 176.567 176.117 0.132 0.000 1.134 25 I CA -0.304 61.006 61.300 0.017 0.000 1.398 25 I CB 0.440 38.282 38.000 -0.263 0.000 1.404 25 I HN 0.826 nan 8.210 nan 0.000 0.587 26 G N 5.232 114.104 108.800 0.119 0.000 2.766 26 G HA2 0.553 4.523 3.960 0.016 0.000 0.297 26 G HA3 0.553 4.523 3.960 0.016 0.000 0.297 26 G C -0.920 174.042 174.900 0.103 0.000 1.431 26 G CA -0.870 44.328 45.100 0.162 0.000 1.042 26 G HN 0.694 nan 8.290 nan 0.000 0.542 27 I N 2.492 123.100 120.570 0.063 0.000 2.577 27 I HA 0.090 4.270 4.170 0.016 0.000 0.299 27 I C -0.510 175.586 176.117 -0.034 0.000 1.157 27 I CA 0.022 61.325 61.300 0.004 0.000 1.418 27 I CB -0.182 37.792 38.000 -0.043 0.000 1.467 27 I HN 0.131 nan 8.210 nan 0.000 0.624 28 D N 6.803 127.219 120.400 0.027 0.000 2.185 28 D HA 0.436 5.086 4.640 0.016 0.000 0.247 28 D C 0.458 176.750 176.300 -0.013 0.000 1.027 28 D CA -0.274 53.761 54.000 0.058 0.000 0.861 28 D CB 2.425 43.401 40.800 0.293 0.000 1.202 28 D HN 0.301 nan 8.370 nan 0.000 0.453 29 I N 1.636 122.153 120.570 -0.089 0.000 3.158 29 I HA 0.146 4.326 4.170 0.016 0.000 0.344 29 I C -0.478 175.561 176.117 -0.131 0.000 1.459 29 I CA -0.309 60.940 61.300 -0.086 0.000 0.956 29 I CB -0.516 37.422 38.000 -0.103 0.000 1.793 29 I HN 0.320 nan 8.210 nan 0.000 0.522 30 K N 0.892 121.162 120.400 -0.216 0.000 3.264 30 K HA -0.062 4.268 4.320 0.016 0.000 0.942 30 K C -0.442 175.770 176.600 -0.646 0.000 1.073 30 K CA 0.065 56.090 56.287 -0.435 0.000 1.228 30 K CB -1.265 31.097 32.500 -0.229 0.000 2.990 30 K HN 0.393 nan 8.250 nan 0.000 0.217 31 S N 0.093 115.031 115.700 -1.269 0.000 2.884 31 S HA 0.031 4.511 4.470 0.016 0.000 0.258 31 S C 0.001 174.260 174.600 -0.568 0.000 0.705 31 S CA -0.207 57.472 58.200 -0.869 0.000 0.984 31 S CB 0.708 63.697 63.200 -0.352 0.000 1.233 31 S HN 0.403 nan 8.310 nan 0.000 0.542 32 V N 3.453 123.421 119.914 0.090 0.000 3.620 32 V HA 0.240 4.370 4.120 0.016 0.000 0.286 32 V C 0.897 177.157 176.094 0.277 0.000 1.288 32 V CA 0.608 63.269 62.300 0.601 0.000 1.178 32 V CB -0.925 31.169 31.823 0.452 0.000 0.986 32 V HN 0.518 nan 8.190 nan 0.000 0.431 33 R N 0.756 121.318 120.500 0.104 0.000 2.233 33 R HA 0.410 4.759 4.340 0.016 0.000 0.334 33 R C 0.130 176.448 176.300 0.030 0.000 1.037 33 R CA -0.104 56.030 56.100 0.058 0.000 0.920 33 R CB 1.041 31.340 30.300 -0.002 0.000 1.137 33 R HN 0.198 nan 8.270 nan 0.000 0.492 34 S N 2.827 118.569 115.700 0.070 0.000 2.563 34 S HA -0.046 4.433 4.470 0.016 0.000 0.294 34 S C 1.053 175.639 174.600 -0.024 0.000 1.279 34 S CA -0.048 58.178 58.200 0.043 0.000 1.069 34 S CB 0.612 63.876 63.200 0.106 0.000 0.828 34 S HN 0.420 nan 8.310 nan 0.000 0.497 35 K N 2.242 122.580 120.400 -0.103 0.000 2.002 35 K HA 0.042 4.372 4.320 0.016 0.000 0.209 35 K C 0.942 177.560 176.600 0.029 0.000 1.048 35 K CA 1.461 57.687 56.287 -0.101 0.000 0.930 35 K CB 0.068 32.333 32.500 -0.391 0.000 0.714 35 K HN 0.337 nan 8.250 nan 0.000 0.438 36 K N 0.167 120.587 120.400 0.034 0.000 2.281 36 K HA 0.312 4.641 4.320 0.016 0.000 0.242 36 K C -0.286 176.370 176.600 0.094 0.000 0.971 36 K CA -0.184 56.193 56.287 0.150 0.000 0.834 36 K CB 1.843 34.527 32.500 0.307 0.000 1.181 36 K HN 0.310 nan 8.250 nan 0.000 0.435 37 T N -2.028 112.576 114.554 0.084 0.000 2.618 37 T HA 0.860 5.220 4.350 0.016 0.000 0.293 37 T C -1.373 173.380 174.700 0.089 0.000 1.093 37 T CA -0.633 61.523 62.100 0.093 0.000 1.061 37 T CB 1.438 70.345 68.868 0.065 0.000 1.498 37 T HN 0.671 nan 8.240 nan 0.000 0.494 38 A N 0.471 123.359 122.820 0.113 0.000 2.594 38 A HA 0.603 4.933 4.320 0.016 0.000 0.301 38 A C -0.427 177.279 177.584 0.204 0.000 1.022 38 A CA -0.489 51.622 52.037 0.124 0.000 0.738 38 A CB 0.695 19.744 19.000 0.083 0.000 1.263 38 A HN 1.222 nan 8.150 nan 0.000 0.409 39 K N 0.535 121.105 120.400 0.283 0.000 2.256 39 K HA 0.234 4.563 4.320 0.016 0.000 0.255 39 K C -0.365 176.514 176.600 0.464 0.000 1.012 39 K CA 0.678 57.240 56.287 0.459 0.000 0.841 39 K CB 0.337 33.181 32.500 0.574 0.000 1.025 39 K HN 1.051 nan 8.250 nan 0.000 0.527 40 W N 0.822 122.287 121.300 0.275 0.000 3.248 40 W HA 0.321 4.987 4.660 0.010 0.000 0.311 40 W C -1.795 174.838 176.519 0.189 0.000 1.258 40 W CA -0.986 56.476 57.345 0.195 0.000 1.191 40 W CB 0.709 30.267 29.460 0.163 0.000 1.389 40 W HN 0.731 nan 8.180 nan 0.000 0.561 41 N N 4.629 123.719 118.700 0.650 0.000 2.918 41 N HA 0.196 4.945 4.740 0.016 0.000 0.270 41 N C -0.062 175.545 175.510 0.162 0.000 1.536 41 N CA -0.512 52.703 53.050 0.275 0.000 0.877 41 N CB 0.492 39.132 38.487 0.254 0.000 1.190 41 N HN 0.445 nan 8.380 nan 0.000 0.492 42 M N 1.396 120.814 119.600 -0.302 0.000 2.256 42 M HA -0.115 4.375 4.480 0.016 0.000 0.392 42 M C -0.560 175.586 176.300 -0.256 0.000 1.406 42 M CA 0.925 55.986 55.300 -0.398 0.000 0.861 42 M CB 0.358 32.692 32.600 -0.444 0.000 1.977 42 M HN 0.285 nan 8.290 nan 0.000 0.492 43 Q N 4.307 123.837 119.800 -0.451 0.000 2.368 43 Q HA 0.202 4.552 4.340 0.016 0.000 0.263 43 Q C -0.949 174.864 176.000 -0.312 0.000 1.009 43 Q CA -0.640 54.772 55.803 -0.651 0.000 0.818 43 Q CB 1.319 29.267 28.738 -1.316 0.000 1.239 43 Q HN 0.789 nan 8.270 nan 0.000 0.464 44 D N 0.541 120.826 120.400 -0.192 0.000 2.393 44 D HA 0.125 4.775 4.640 0.016 0.000 0.246 44 D C 0.955 177.203 176.300 -0.087 0.000 1.275 44 D CA 1.154 55.095 54.000 -0.098 0.000 0.979 44 D CB 0.540 41.290 40.800 -0.084 0.000 1.101 44 D HN 0.758 nan 8.370 nan 0.000 0.505 45 G N 0.561 109.340 108.800 -0.036 0.000 2.420 45 G HA2 -0.259 3.711 3.960 0.016 0.000 0.305 45 G HA3 -0.259 3.711 3.960 0.016 0.000 0.305 45 G C 0.008 174.898 174.900 -0.017 0.000 0.971 45 G CA 1.040 46.129 45.100 -0.018 0.000 0.843 45 G HN 0.298 nan 8.290 nan 0.000 0.512 46 K N -1.331 119.060 120.400 -0.014 0.000 2.400 46 K HA 0.707 5.036 4.320 0.016 0.000 0.246 46 K C -0.197 176.434 176.600 0.051 0.000 0.995 46 K CA -1.298 54.980 56.287 -0.015 0.000 0.840 46 K CB 1.889 34.320 32.500 -0.116 0.000 1.293 46 K HN 0.000 nan 8.250 nan 0.000 0.445 47 V N 1.200 121.135 119.914 0.035 0.000 2.406 47 V HA 0.684 4.814 4.120 0.016 0.000 0.272 47 V C 0.297 176.377 176.094 -0.023 0.000 1.043 47 V CA -0.218 62.061 62.300 -0.035 0.000 0.915 47 V CB 1.031 32.842 31.823 -0.020 0.000 0.988 47 V HN 0.801 nan 8.190 nan 0.000 0.466 48 G N 2.627 111.173 108.800 -0.422 0.000 2.746 48 G HA2 0.572 4.542 3.960 0.016 0.000 0.297 48 G HA3 0.572 4.542 3.960 0.016 0.000 0.297 48 G C -1.057 173.112 174.900 -1.219 0.000 1.426 48 G CA -0.396 44.333 45.100 -0.619 0.000 0.989 48 G HN 0.472 nan 8.290 nan 0.000 0.520 49 T N 0.663 115.003 114.554 -0.356 0.000 2.890 49 T HA 0.659 5.019 4.350 0.016 0.000 0.295 49 T C 0.488 175.255 174.700 0.113 0.000 0.993 49 T CA 0.148 62.157 62.100 -0.151 0.000 0.979 49 T CB 1.138 69.949 68.868 -0.094 0.000 0.967 49 T HN 1.046 nan 8.240 nan 0.000 0.441 50 A N 3.791 126.626 122.820 0.025 0.000 2.327 50 A HA 0.712 5.042 4.320 0.016 0.000 0.255 50 A C -0.411 176.955 177.584 -0.364 0.000 1.099 50 A CA 0.192 52.075 52.037 -0.257 0.000 0.801 50 A CB 0.224 18.901 19.000 -0.539 0.000 1.062 50 A HN 0.962 nan 8.150 nan 0.000 0.496 51 H N -1.755 117.165 119.070 -0.250 0.000 2.960 51 H HA 0.754 5.318 4.556 0.012 0.000 0.323 51 H C -0.975 174.347 175.328 -0.010 0.000 1.326 51 H CA -0.380 55.574 56.048 -0.157 0.000 1.124 51 H CB 1.598 31.280 29.762 -0.133 0.000 1.853 51 H HN 0.542 nan 8.280 nan 0.000 0.536 52 I N 1.562 122.233 120.570 0.167 0.000 2.718 52 I HA 0.225 4.404 4.170 0.016 0.000 0.287 52 I C -1.613 174.507 176.117 0.006 0.000 1.645 52 I CA -0.680 60.722 61.300 0.170 0.000 1.030 52 I CB 1.211 39.457 38.000 0.411 0.000 1.470 52 I HN 0.489 nan 8.210 nan 0.000 0.455 53 I N 2.881 123.412 120.570 -0.066 0.000 2.894 53 I HA 0.747 4.926 4.170 0.016 0.000 0.302 53 I C -1.381 174.627 176.117 -0.182 0.000 1.188 53 I CA -1.227 59.949 61.300 -0.207 0.000 1.014 53 I CB 1.879 39.809 38.000 -0.117 0.000 1.242 53 I HN 0.607 nan 8.210 nan 0.000 0.430 54 Y N 2.356 122.371 120.300 -0.473 0.000 2.609 54 Y HA 0.712 5.271 4.550 0.015 0.000 0.342 54 Y C -1.331 174.486 175.900 -0.139 0.000 1.058 54 Y CA -0.726 57.213 58.100 -0.267 0.000 1.055 54 Y CB 2.426 40.743 38.460 -0.238 0.000 1.292 54 Y HN 0.772 nan 8.280 nan 0.000 0.476 55 N N 1.142 119.409 118.700 -0.721 0.000 2.430 55 N HA 0.220 4.970 4.740 0.016 0.000 0.290 55 N C -0.156 175.129 175.510 -0.376 0.000 1.063 55 N CA -0.250 52.591 53.050 -0.348 0.000 0.883 55 N CB 2.141 40.482 38.487 -0.244 0.000 1.465 55 N HN 0.607 nan 8.380 nan 0.000 0.493 56 S N 1.214 116.902 115.700 -0.020 0.000 2.389 56 S HA -0.193 4.287 4.470 0.016 0.000 0.229 56 S C 1.556 176.154 174.600 -0.003 0.000 1.048 56 S CA 2.069 60.329 58.200 0.100 0.000 1.117 56 S CB -0.156 63.102 63.200 0.097 0.000 1.020 56 S HN 0.347 nan 8.310 nan 0.000 0.430 57 V N 1.761 121.655 119.914 -0.034 0.000 2.288 57 V HA -0.257 3.872 4.120 0.016 0.000 0.229 57 V C 1.996 178.048 176.094 -0.072 0.000 0.983 57 V CA 2.317 64.593 62.300 -0.041 0.000 1.006 57 V CB -1.546 30.250 31.823 -0.045 0.000 0.660 57 V HN 0.638 nan 8.190 nan 0.000 0.490 58 D N 0.443 120.779 120.400 -0.106 0.000 2.632 58 D HA -0.335 4.314 4.640 0.016 0.000 0.588 58 D C 0.752 176.953 176.300 -0.165 0.000 0.941 58 D CA 2.800 56.715 54.000 -0.142 0.000 1.653 58 D CB -0.425 40.262 40.800 -0.188 0.000 0.356 58 D HN 0.911 nan 8.370 nan 0.000 0.482 59 K N -1.488 118.724 120.400 -0.314 0.000 5.393 59 K HA -0.251 4.079 4.320 0.016 0.000 0.381 59 K C -0.356 176.049 176.600 -0.326 0.000 1.015 59 K CA 0.946 56.924 56.287 -0.516 0.000 1.190 59 K CB -1.426 30.989 32.500 -0.143 0.000 1.752 59 K HN 0.478 nan 8.250 nan 0.000 0.409 60 R N 3.181 123.468 120.500 -0.354 0.000 2.545 60 R HA 0.195 4.545 4.340 0.016 0.000 0.289 60 R C -0.897 175.443 176.300 0.065 0.000 1.327 60 R CA -1.104 54.952 56.100 -0.073 0.000 1.040 60 R CB 0.731 30.984 30.300 -0.079 0.000 1.176 60 R HN 0.337 nan 8.270 nan 0.000 0.518 61 L N 3.334 124.719 121.223 0.269 0.000 2.791 61 L HA 0.088 4.438 4.340 0.016 0.000 0.276 61 L C -0.867 176.126 176.870 0.204 0.000 1.136 61 L CA 1.161 56.202 54.840 0.335 0.000 1.008 61 L CB 0.230 42.500 42.059 0.352 0.000 1.348 61 L HN 0.573 nan 8.230 nan 0.000 0.476 62 S N 2.953 118.742 115.700 0.147 0.000 2.689 62 S HA 0.800 5.280 4.470 0.016 0.000 0.274 62 S C -0.119 174.526 174.600 0.075 0.000 1.176 62 S CA -0.478 57.777 58.200 0.092 0.000 1.014 62 S CB 1.624 64.847 63.200 0.039 0.000 1.071 62 S HN 0.752 nan 8.310 nan 0.000 0.478 63 A N 2.093 124.959 122.820 0.078 0.000 2.326 63 A HA 1.008 5.338 4.320 0.016 0.000 0.303 63 A C -0.242 177.347 177.584 0.009 0.000 1.164 63 A CA -0.854 51.228 52.037 0.076 0.000 0.929 63 A CB 1.087 20.143 19.000 0.094 0.000 1.363 63 A HN 1.736 nan 8.150 nan 0.000 0.498 64 V N -1.004 118.898 119.914 -0.021 0.000 2.971 64 V HA 0.577 4.706 4.120 0.016 0.000 0.281 64 V C -0.867 175.147 176.094 -0.132 0.000 1.470 64 V CA -0.068 62.179 62.300 -0.089 0.000 0.966 64 V CB 1.011 32.774 31.823 -0.100 0.000 1.156 64 V HN 1.802 nan 8.190 nan 0.000 0.441 65 V N 2.065 121.828 119.914 -0.252 0.000 3.284 65 V HA 1.083 5.212 4.120 0.016 0.000 0.309 65 V C 0.149 176.129 176.094 -0.190 0.000 1.190 65 V CA -0.223 61.922 62.300 -0.257 0.000 1.038 65 V CB 1.580 33.037 31.823 -0.610 0.000 1.198 65 V HN 2.590 nan 8.190 nan 0.000 0.465 66 S N -0.607 114.984 115.700 -0.181 0.000 2.596 66 S HA 0.591 5.070 4.470 0.016 0.000 0.305 66 S C -1.682 172.814 174.600 -0.174 0.000 1.086 66 S CA -0.696 57.412 58.200 -0.153 0.000 0.909 66 S CB 0.362 63.516 63.200 -0.076 0.000 1.106 66 S HN 0.797 nan 8.310 nan 0.000 0.450 67 Y N 2.645 123.026 120.300 0.134 0.000 2.488 67 Y HA 0.723 5.278 4.550 0.008 0.000 0.325 67 Y C -1.861 174.068 175.900 0.048 0.000 1.204 67 Y CA -2.140 56.018 58.100 0.095 0.000 1.229 67 Y CB 0.670 39.209 38.460 0.132 0.000 1.274 67 Y HN 0.490 nan 8.280 nan 0.000 0.493 68 P HA 0.134 nan 4.420 nan 0.000 0.277 68 P C -0.550 176.808 177.300 0.096 0.000 1.276 68 P CA 0.094 63.254 63.100 0.100 0.000 0.788 68 P CB 0.928 32.669 31.700 0.069 0.000 1.114 69 N N -2.666 116.069 118.700 0.059 0.000 2.115 69 N HA -0.309 4.440 4.740 0.016 0.000 0.223 69 N C 0.659 176.199 175.510 0.049 0.000 0.707 69 N CA 2.144 55.219 53.050 0.043 0.000 3.505 69 N CB -2.425 36.082 38.487 0.033 0.000 0.773 69 N HN 0.671 nan 8.380 nan 0.000 0.370 70 A N 1.329 124.192 122.820 0.072 0.000 2.429 70 A HA 0.308 4.637 4.320 0.016 0.000 0.242 70 A C 0.063 177.699 177.584 0.087 0.000 1.088 70 A CA 0.262 52.352 52.037 0.089 0.000 0.784 70 A CB 0.102 19.181 19.000 0.132 0.000 1.038 70 A HN 0.328 nan 8.150 nan 0.000 0.501 71 D N -0.052 120.397 120.400 0.082 0.000 2.360 71 D HA 0.487 5.136 4.640 0.016 0.000 0.242 71 D C 0.492 176.838 176.300 0.077 0.000 1.184 71 D CA 0.635 54.673 54.000 0.063 0.000 0.930 71 D CB 0.544 41.378 40.800 0.056 0.000 1.161 71 D HN 0.708 nan 8.370 nan 0.000 0.447 72 A N -0.127 122.713 122.820 0.033 0.000 2.420 72 A HA 0.759 5.088 4.320 0.016 0.000 0.291 72 A C -0.168 177.414 177.584 -0.002 0.000 1.228 72 A CA -0.480 51.552 52.037 -0.008 0.000 0.933 72 A CB 1.179 20.150 19.000 -0.048 0.000 1.428 72 A HN 0.557 nan 8.150 nan 0.000 0.493 73 T N -0.990 113.532 114.554 -0.053 0.000 3.050 73 T HA 0.537 4.897 4.350 0.016 0.000 0.310 73 T C -0.356 174.298 174.700 -0.077 0.000 0.978 73 T CA 0.174 62.244 62.100 -0.051 0.000 1.013 73 T CB 0.604 69.419 68.868 -0.088 0.000 1.000 73 T HN 1.215 nan 8.240 nan 0.000 0.447 74 S N 3.351 119.028 115.700 -0.038 0.000 2.709 74 S HA 0.947 5.426 4.470 0.016 0.000 0.277 74 S C -0.188 174.402 174.600 -0.018 0.000 1.159 74 S CA 0.188 58.364 58.200 -0.039 0.000 1.001 74 S CB 0.649 63.833 63.200 -0.027 0.000 1.079 74 S HN 2.086 nan 8.310 nan 0.000 0.553 75 V N -1.304 118.607 119.914 -0.005 0.000 2.532 75 V HA 0.424 4.554 4.120 0.016 0.000 0.261 75 V C -0.753 175.368 176.094 0.046 0.000 1.805 75 V CA -0.872 61.446 62.300 0.029 0.000 0.792 75 V CB 0.006 31.852 31.823 0.037 0.000 1.343 75 V HN 0.949 nan 8.190 nan 0.000 0.443 76 S N 2.149 117.894 115.700 0.074 0.000 2.900 76 S HA 1.033 5.512 4.470 0.016 0.000 0.320 76 S C -1.114 173.608 174.600 0.202 0.000 1.130 76 S CA -0.632 57.630 58.200 0.102 0.000 0.863 76 S CB 2.269 65.503 63.200 0.056 0.000 1.295 76 S HN 2.299 nan 8.310 nan 0.000 0.596 77 Y N 0.630 120.955 120.300 0.042 0.000 2.232 77 Y HA 0.237 4.796 4.550 0.015 0.000 0.316 77 Y C -2.322 173.614 175.900 0.059 0.000 1.345 77 Y CA -0.673 57.455 58.100 0.046 0.000 1.315 77 Y CB 0.661 39.155 38.460 0.057 0.000 1.295 77 Y HN 0.614 nan 8.280 nan 0.000 0.412 78 D N 4.586 124.840 120.400 -0.244 0.000 2.348 78 D HA 0.466 5.115 4.640 0.016 0.000 0.253 78 D C -0.479 175.756 176.300 -0.109 0.000 1.161 78 D CA 0.810 54.714 54.000 -0.160 0.000 0.876 78 D CB 1.658 42.325 40.800 -0.222 0.000 1.160 78 D HN 0.498 nan 8.370 nan 0.000 0.459 79 V N 2.252 122.262 119.914 0.160 0.000 3.112 79 V HA 0.288 4.417 4.120 0.016 0.000 0.310 79 V C -0.119 176.100 176.094 0.208 0.000 1.364 79 V CA -0.553 61.904 62.300 0.261 0.000 1.058 79 V CB 2.342 34.412 31.823 0.411 0.000 1.079 79 V HN 0.346 nan 8.190 nan 0.000 0.463 80 D N -0.087 120.434 120.400 0.202 0.000 2.338 80 D HA 0.131 4.781 4.640 0.016 0.000 0.224 80 D C 1.036 177.511 176.300 0.293 0.000 0.967 80 D CA 1.102 55.214 54.000 0.188 0.000 0.896 80 D CB 0.235 41.115 40.800 0.134 0.000 1.028 80 D HN 0.599 nan 8.370 nan 0.000 0.493 81 L N 1.330 122.713 121.223 0.267 0.000 3.721 81 L HA -0.279 4.071 4.340 0.016 0.000 0.625 81 L C -1.061 175.898 176.870 0.148 0.000 1.186 81 L CA 0.762 55.710 54.840 0.179 0.000 0.961 81 L CB -1.027 41.112 42.059 0.133 0.000 1.418 81 L HN 0.373 nan 8.230 nan 0.000 0.838 82 N N -0.608 118.163 118.700 0.118 0.000 3.409 82 N HA 0.079 4.829 4.740 0.016 0.000 0.152 82 N C -0.142 175.413 175.510 0.074 0.000 1.074 82 N CA 0.155 53.264 53.050 0.098 0.000 2.735 82 N CB -0.378 38.188 38.487 0.133 0.000 1.246 82 N HN 0.374 nan 8.380 nan 0.000 0.773 83 D N -0.561 119.879 120.400 0.067 0.000 2.516 83 D HA 0.281 4.930 4.640 0.016 0.000 0.241 83 D C 1.222 177.542 176.300 0.035 0.000 1.246 83 D CA 0.241 54.271 54.000 0.049 0.000 0.808 83 D CB 1.440 42.276 40.800 0.061 0.000 1.147 83 D HN 0.120 nan 8.370 nan 0.000 0.527 84 V N -0.383 119.551 119.914 0.033 0.000 3.102 84 V HA 0.270 4.400 4.120 0.016 0.000 0.225 84 V C 1.008 177.107 176.094 0.008 0.000 1.301 84 V CA 0.018 62.329 62.300 0.019 0.000 1.308 84 V CB 0.385 32.221 31.823 0.022 0.000 1.129 84 V HN -0.039 nan 8.190 nan 0.000 0.502 85 L N 2.522 123.750 121.223 0.008 0.000 2.472 85 L HA 0.330 4.679 4.340 0.016 0.000 0.260 85 L C -2.075 174.791 176.870 -0.008 0.000 1.209 85 L CA -1.249 53.590 54.840 -0.000 0.000 0.817 85 L CB 0.122 42.174 42.059 -0.012 0.000 1.106 85 L HN 0.186 nan 8.230 nan 0.000 0.479 86 P HA 0.171 nan 4.420 nan 0.000 0.283 86 P C 0.115 177.358 177.300 -0.095 0.000 1.271 86 P CA -0.647 62.422 63.100 -0.052 0.000 0.841 86 P CB 1.391 33.071 31.700 -0.033 0.000 1.122 87 E N 1.088 121.136 120.200 -0.253 0.000 2.144 87 E HA -0.223 4.137 4.350 0.016 0.000 0.243 87 E C -0.414 175.922 176.600 -0.440 0.000 1.043 87 E CA 1.637 57.655 56.400 -0.636 0.000 0.952 87 E CB -0.331 28.618 29.700 -1.253 0.000 0.849 87 E HN 0.415 nan 8.360 nan 0.000 0.522 88 W N -0.145 120.855 121.300 -0.500 0.000 2.345 88 W HA 0.384 5.053 4.660 0.015 0.000 0.308 88 W C -1.022 175.482 176.519 -0.026 0.000 1.273 88 W CA -0.579 56.678 57.345 -0.146 0.000 1.243 88 W CB 1.135 30.470 29.460 -0.207 0.000 1.260 88 W HN -0.068 nan 8.180 nan 0.000 0.509 89 V N 4.539 124.618 119.914 0.275 0.000 2.668 89 V HA 0.357 4.486 4.120 0.016 0.000 0.304 89 V C -0.193 176.015 176.094 0.188 0.000 1.071 89 V CA -1.352 61.057 62.300 0.182 0.000 0.894 89 V CB 1.573 33.457 31.823 0.101 0.000 1.008 89 V HN 0.482 nan 8.190 nan 0.000 0.425 90 R N 3.308 123.917 120.500 0.181 0.000 2.500 90 R HA 0.831 5.181 4.340 0.016 0.000 0.275 90 R C -0.970 175.458 176.300 0.213 0.000 1.051 90 R CA -0.008 56.206 56.100 0.191 0.000 1.088 90 R CB 1.674 32.070 30.300 0.160 0.000 1.063 90 R HN 0.546 nan 8.270 nan 0.000 0.511 91 V N 1.543 121.599 119.914 0.237 0.000 3.112 91 V HA 0.914 5.044 4.120 0.016 0.000 0.310 91 V C -0.498 175.788 176.094 0.320 0.000 1.364 91 V CA 0.191 62.651 62.300 0.266 0.000 1.058 91 V CB 2.062 34.020 31.823 0.224 0.000 1.079 91 V HN 1.033 nan 8.190 nan 0.000 0.463 92 G N 0.067 108.963 108.800 0.160 0.000 2.392 92 G HA2 0.469 4.438 3.960 0.016 0.000 0.260 92 G HA3 0.469 4.438 3.960 0.016 0.000 0.260 92 G C -2.187 172.315 174.900 -0.663 0.000 1.226 92 G CA -0.156 45.147 45.100 0.338 0.000 0.913 92 G HN 0.863 nan 8.290 nan 0.000 0.483 93 L N -0.110 120.674 121.223 -0.732 0.000 2.250 93 L HA 0.930 5.280 4.340 0.016 0.000 0.252 93 L C 0.496 177.499 176.870 0.222 0.000 1.054 93 L CA -0.449 54.021 54.840 -0.617 0.000 0.856 93 L CB 2.205 43.723 42.059 -0.901 0.000 1.443 93 L HN 1.210 nan 8.230 nan 0.000 0.427 94 S N -0.735 115.087 115.700 0.204 0.000 2.671 94 S HA 0.952 5.432 4.470 0.016 0.000 0.270 94 S C -1.423 173.188 174.600 0.018 0.000 1.166 94 S CA -0.120 58.169 58.200 0.148 0.000 0.868 94 S CB 1.565 64.885 63.200 0.200 0.000 1.190 94 S HN 1.805 nan 8.310 nan 0.000 0.494 95 A N -0.068 122.734 122.820 -0.030 0.000 2.529 95 A HA 0.710 5.040 4.320 0.016 0.000 0.300 95 A C -0.425 177.127 177.584 -0.053 0.000 0.942 95 A CA -0.093 51.916 52.037 -0.047 0.000 0.614 95 A CB -0.379 18.598 19.000 -0.039 0.000 1.367 95 A HN 2.499 nan 8.150 nan 0.000 0.443 96 S N -0.790 114.881 115.700 -0.049 0.000 2.720 96 S HA 1.011 5.491 4.470 0.016 0.000 0.287 96 S C -0.130 174.460 174.600 -0.018 0.000 1.168 96 S CA 0.385 58.559 58.200 -0.043 0.000 0.832 96 S CB 1.647 64.809 63.200 -0.064 0.000 1.166 96 S HN 2.537 nan 8.310 nan 0.000 0.493 97 T N -3.884 110.663 114.554 -0.012 0.000 2.681 97 T HA 0.837 5.196 4.350 0.016 0.000 0.296 97 T C 0.357 175.047 174.700 -0.017 0.000 1.157 97 T CA -0.307 61.798 62.100 0.010 0.000 1.025 97 T CB 0.987 69.869 68.868 0.024 0.000 1.441 97 T HN 1.988 nan 8.240 nan 0.000 0.504 98 G N -0.928 107.855 108.800 -0.027 0.000 4.719 98 G HA2 0.332 4.302 3.960 0.016 0.000 0.220 98 G HA3 0.332 4.302 3.960 0.016 0.000 0.220 98 G C -0.207 174.617 174.900 -0.128 0.000 0.663 98 G CA -0.009 45.051 45.100 -0.066 0.000 0.969 98 G HN 0.715 nan 8.290 nan 0.000 0.716 99 L N -0.551 120.563 121.223 -0.181 0.000 4.228 99 L HA 0.444 4.793 4.340 0.016 0.000 0.415 99 L C -0.702 175.665 176.870 -0.837 0.000 1.154 99 L CA 0.117 54.678 54.840 -0.465 0.000 1.451 99 L CB -0.522 41.227 42.059 -0.517 0.000 1.562 99 L HN 0.241 nan 8.230 nan 0.000 0.617 100 Y N -1.536 118.791 120.300 0.045 0.000 2.955 100 Y HA 0.491 5.050 4.550 0.016 0.000 0.330 100 Y C 0.132 176.048 175.900 0.026 0.000 1.480 100 Y CA -1.259 56.865 58.100 0.040 0.000 1.096 100 Y CB 0.393 38.887 38.460 0.057 0.000 1.828 100 Y HN -0.315 nan 8.280 nan 0.000 0.428 101 K N 0.826 121.357 120.400 0.218 0.000 2.580 101 K HA 0.756 5.085 4.320 0.016 0.000 0.287 101 K C -0.977 175.678 176.600 0.092 0.000 1.005 101 K CA -0.721 55.632 56.287 0.110 0.000 1.200 101 K CB 0.757 33.299 32.500 0.069 0.000 1.568 101 K HN 0.667 nan 8.250 nan 0.000 0.685 102 E N -1.638 118.595 120.200 0.054 0.000 3.608 102 E HA 0.006 4.366 4.350 0.016 0.000 0.387 102 E C -1.725 174.895 176.600 0.032 0.000 1.254 102 E CA -0.406 56.019 56.400 0.041 0.000 1.748 102 E CB -0.481 29.247 29.700 0.048 0.000 1.104 102 E HN 0.559 nan 8.360 nan 0.000 0.363 103 T N 1.167 115.742 114.554 0.034 0.000 3.250 103 T HA 0.398 4.757 4.350 0.016 0.000 0.391 103 T C -0.072 174.655 174.700 0.044 0.000 1.502 103 T CA -0.887 61.234 62.100 0.035 0.000 1.320 103 T CB 0.040 68.932 68.868 0.040 0.000 1.102 103 T HN 0.402 nan 8.240 nan 0.000 0.610 104 N N 1.861 120.576 118.700 0.025 0.000 2.585 104 N HA -0.015 4.735 4.740 0.016 0.000 0.213 104 N C 0.259 175.777 175.510 0.013 0.000 1.385 104 N CA 0.187 53.248 53.050 0.020 0.000 0.871 104 N CB -0.044 38.436 38.487 -0.012 0.000 1.154 104 N HN 0.579 nan 8.380 nan 0.000 0.474 105 T N 2.205 116.783 114.554 0.040 0.000 2.666 105 T HA 0.003 4.363 4.350 0.016 0.000 0.265 105 T C 0.680 175.428 174.700 0.080 0.000 1.009 105 T CA 0.469 62.599 62.100 0.050 0.000 1.238 105 T CB -0.156 68.755 68.868 0.071 0.000 0.969 105 T HN 0.121 nan 8.240 nan 0.000 0.515 106 I N 4.760 125.354 120.570 0.039 0.000 2.562 106 I HA 0.295 4.475 4.170 0.016 0.000 0.301 106 I C 0.946 177.163 176.117 0.166 0.000 1.003 106 I CA -0.742 60.613 61.300 0.091 0.000 1.127 106 I CB 1.986 39.954 38.000 -0.053 0.000 1.304 106 I HN 0.515 nan 8.210 nan 0.000 0.446 107 L N 2.798 124.161 121.223 0.233 0.000 2.262 107 L HA 0.112 4.462 4.340 0.016 0.000 0.197 107 L C 0.690 177.743 176.870 0.305 0.000 1.073 107 L CA 0.741 55.719 54.840 0.230 0.000 0.800 107 L CB 0.325 42.475 42.059 0.152 0.000 0.987 107 L HN 0.865 nan 8.230 nan 0.000 0.470 108 S N -2.472 113.448 115.700 0.365 0.000 2.565 108 S HA 0.319 4.799 4.470 0.016 0.000 0.274 108 S C -2.314 172.612 174.600 0.543 0.000 1.144 108 S CA -0.808 57.632 58.200 0.400 0.000 0.849 108 S CB 1.274 64.610 63.200 0.225 0.000 1.103 108 S HN 0.105 nan 8.310 nan 0.000 0.455 109 W N 2.140 123.666 121.300 0.375 0.000 2.739 109 W HA 0.779 5.445 4.660 0.010 0.000 0.331 109 W C -0.852 175.800 176.519 0.221 0.000 1.049 109 W CA -0.664 56.908 57.345 0.379 0.000 1.234 109 W CB 1.990 31.790 29.460 0.567 0.000 1.404 109 W HN 0.835 nan 8.180 nan 0.000 0.477 110 S N 5.199 121.086 115.700 0.312 0.000 2.542 110 S HA 0.843 5.323 4.470 0.016 0.000 0.293 110 S C -1.614 172.715 174.600 -0.452 0.000 1.089 110 S CA -0.343 57.748 58.200 -0.182 0.000 0.961 110 S CB 0.921 64.038 63.200 -0.137 0.000 1.062 110 S HN 0.344 nan 8.310 nan 0.000 0.483 111 F N 1.169 120.518 119.950 -1.003 0.000 2.686 111 F HA 0.694 5.230 4.527 0.015 0.000 0.311 111 F C -1.245 174.081 175.800 -0.789 0.000 1.128 111 F CA -0.199 57.251 58.000 -0.916 0.000 0.946 111 F CB 2.103 40.203 39.000 -1.499 0.000 1.336 111 F HN 0.561 nan 8.300 nan 0.000 0.457 112 T N 1.526 116.063 114.554 -0.028 0.000 3.225 112 T HA 0.491 4.851 4.350 0.016 0.000 0.356 112 T C -1.886 173.066 174.700 0.420 0.000 1.460 112 T CA -1.059 61.181 62.100 0.232 0.000 1.126 112 T CB 1.433 70.363 68.868 0.102 0.000 1.321 112 T HN 0.580 nan 8.240 nan 0.000 0.478 113 S N 1.765 117.745 115.700 0.467 0.000 2.733 113 S HA 0.659 5.138 4.470 0.016 0.000 0.294 113 S C -0.933 173.789 174.600 0.204 0.000 1.149 113 S CA -1.088 57.372 58.200 0.433 0.000 1.034 113 S CB 1.759 65.244 63.200 0.475 0.000 1.015 113 S HN 0.558 nan 8.310 nan 0.000 0.486 114 K N 2.116 122.609 120.400 0.155 0.000 2.213 114 K HA 0.589 4.918 4.320 0.016 0.000 0.270 114 K C -1.292 175.335 176.600 0.044 0.000 1.002 114 K CA -0.408 55.920 56.287 0.070 0.000 0.868 114 K CB 1.160 33.694 32.500 0.057 0.000 1.093 114 K HN 0.690 nan 8.250 nan 0.000 0.454 115 L N 4.336 125.541 121.223 -0.031 0.000 2.342 115 L HA 0.436 4.786 4.340 0.016 0.000 0.276 115 L C -0.717 176.099 176.870 -0.090 0.000 0.997 115 L CA -0.015 54.766 54.840 -0.099 0.000 0.838 115 L CB 0.760 42.654 42.059 -0.274 0.000 1.224 115 L HN 0.661 nan 8.230 nan 0.000 0.416 116 K N 1.350 121.720 120.400 -0.050 0.000 3.271 116 K HA 0.632 4.961 4.320 0.016 0.000 0.309 116 K C 0.763 177.342 176.600 -0.035 0.000 0.985 116 K CA -0.004 56.259 56.287 -0.039 0.000 1.306 116 K CB 0.396 32.892 32.500 -0.007 0.000 3.443 116 K HN 0.535 nan 8.250 nan 0.000 1.110 117 S N 0.411 116.109 115.700 -0.005 0.000 4.155 117 S HA -0.406 4.073 4.470 0.016 0.000 0.346 117 S C 0.849 175.448 174.600 -0.002 0.000 1.863 117 S CA 2.075 60.277 58.200 0.004 0.000 4.245 117 S CB -2.030 61.167 63.200 -0.005 0.000 0.217 117 S HN 0.797 nan 8.310 nan 0.000 0.454 118 N N 0.576 119.257 118.700 -0.031 0.000 3.347 118 N HA -0.352 4.397 4.740 0.016 0.000 0.188 118 N C 0.698 176.181 175.510 -0.045 0.000 0.246 118 N CA 2.732 55.751 53.050 -0.053 0.000 2.183 118 N CB -1.580 36.857 38.487 -0.083 0.000 1.294 118 N HN 1.613 nan 8.380 nan 0.000 0.397 119 S N -4.035 111.632 115.700 -0.055 0.000 1.934 119 S HA -0.081 4.398 4.470 0.016 0.000 0.250 119 S C 0.656 175.095 174.600 -0.269 0.000 1.384 119 S CA 0.824 58.995 58.200 -0.047 0.000 1.104 119 S CB -2.059 61.130 63.200 -0.020 0.000 1.409 119 S HN 0.925 nan 8.310 nan 0.000 0.645 120 T N 1.018 115.356 114.554 -0.359 0.000 3.067 120 T HA 0.101 4.461 4.350 0.016 0.000 0.257 120 T C 0.351 174.537 174.700 -0.856 0.000 1.105 120 T CA 0.734 62.480 62.100 -0.590 0.000 1.104 120 T CB -0.641 68.070 68.868 -0.262 0.000 0.925 120 T HN 0.893 nan 8.240 nan 0.000 0.498 121 H N 2.071 121.130 119.070 -0.019 0.000 2.814 121 H HA -0.177 4.388 4.556 0.016 0.000 0.281 121 H C -0.339 174.976 175.328 -0.022 0.000 0.789 121 H CA 0.576 56.612 56.048 -0.020 0.000 0.895 121 H CB -1.534 28.218 29.762 -0.015 0.000 1.522 121 H HN 0.552 nan 8.280 nan 0.000 0.294 122 Q N 0.415 120.260 119.800 0.074 0.000 1.466 122 Q HA 0.144 4.493 4.340 0.016 0.000 0.156 122 Q C -0.237 175.770 176.000 0.012 0.000 0.637 122 Q CA 0.388 56.223 55.803 0.054 0.000 0.669 122 Q CB 0.497 29.246 28.738 0.018 0.000 1.155 122 Q HN 0.826 nan 8.270 nan 0.000 0.356 123 T N 1.153 115.702 114.554 -0.009 0.000 0.544 123 T HA -0.061 4.299 4.350 0.016 0.000 0.774 123 T C -1.646 173.028 174.700 -0.044 0.000 0.992 123 T CA 0.328 62.413 62.100 -0.025 0.000 4.075 123 T CB -0.216 68.646 68.868 -0.010 0.000 2.302 123 T HN 0.290 nan 8.240 nan 0.000 0.398 124 D N 1.978 122.331 120.400 -0.078 0.000 2.381 124 D HA 0.685 5.335 4.640 0.016 0.000 0.235 124 D C -0.076 176.180 176.300 -0.074 0.000 1.068 124 D CA 0.241 54.182 54.000 -0.098 0.000 0.832 124 D CB 1.337 42.016 40.800 -0.202 0.000 1.101 124 D HN 0.848 nan 8.370 nan 0.000 0.515 125 A N 1.989 124.796 122.820 -0.022 0.000 2.423 125 A HA 0.833 5.162 4.320 0.016 0.000 0.304 125 A C -1.492 176.128 177.584 0.061 0.000 1.104 125 A CA -0.707 51.344 52.037 0.023 0.000 0.757 125 A CB 1.281 20.297 19.000 0.026 0.000 1.313 125 A HN 0.495 nan 8.150 nan 0.000 0.423 126 L N 1.083 122.378 121.223 0.121 0.000 2.422 126 L HA 0.891 5.240 4.340 0.016 0.000 0.264 126 L C -1.104 175.916 176.870 0.251 0.000 0.984 126 L CA -0.080 54.874 54.840 0.191 0.000 0.819 126 L CB 2.237 44.418 42.059 0.202 0.000 1.330 126 L HN 1.099 nan 8.230 nan 0.000 0.410 127 H N 3.552 122.699 119.070 0.129 0.000 3.121 127 H HA 0.573 5.138 4.556 0.015 0.000 0.337 127 H C -2.279 173.061 175.328 0.020 0.000 1.198 127 H CA -0.713 55.327 56.048 -0.013 0.000 1.274 127 H CB 1.005 30.749 29.762 -0.030 0.000 1.954 127 H HN 0.735 nan 8.280 nan 0.000 0.531 128 F N 1.751 121.393 119.950 -0.513 0.000 2.711 128 F HA 0.764 5.299 4.527 0.014 0.000 0.313 128 F C -1.537 173.823 175.800 -0.732 0.000 1.141 128 F CA -1.312 56.410 58.000 -0.464 0.000 0.941 128 F CB 1.645 40.446 39.000 -0.331 0.000 1.349 128 F HN 0.535 nan 8.300 nan 0.000 0.464 129 M N 1.226 120.651 119.600 -0.292 0.000 2.284 129 M HA 0.572 5.062 4.480 0.016 0.000 0.281 129 M C -2.296 173.905 176.300 -0.165 0.000 1.083 129 M CA -0.323 54.841 55.300 -0.228 0.000 0.965 129 M CB 2.098 34.590 32.600 -0.179 0.000 1.717 129 M HN 0.522 nan 8.290 nan 0.000 0.479 130 F N 1.961 121.956 119.950 0.075 0.000 2.375 130 F HA 0.470 5.003 4.527 0.010 0.000 0.333 130 F C 0.708 176.416 175.800 -0.153 0.000 1.104 130 F CA 0.213 58.126 58.000 -0.146 0.000 1.149 130 F CB 1.344 40.075 39.000 -0.449 0.000 1.190 130 F HN 0.747 nan 8.300 nan 0.000 0.533 131 N N 0.302 119.002 118.700 -0.001 0.000 2.082 131 N HA 0.103 4.852 4.740 0.016 0.000 0.228 131 N C -1.072 174.422 175.510 -0.026 0.000 1.341 131 N CA -0.209 52.843 53.050 0.003 0.000 0.873 131 N CB 0.625 39.129 38.487 0.027 0.000 1.137 131 N HN 0.451 nan 8.380 nan 0.000 0.505 132 Q N 0.100 119.847 119.800 -0.087 0.000 2.263 132 Q HA 0.437 4.787 4.340 0.016 0.000 0.266 132 Q C -1.750 174.158 176.000 -0.153 0.000 1.002 132 Q CA -0.193 55.584 55.803 -0.045 0.000 0.790 132 Q CB 1.515 30.269 28.738 0.026 0.000 1.272 132 Q HN 0.136 nan 8.270 nan 0.000 0.435 133 F N 2.181 122.196 119.950 0.108 0.000 2.366 133 F HA 0.368 4.904 4.527 0.014 0.000 0.357 133 F C 0.337 176.154 175.800 0.028 0.000 1.107 133 F CA -0.452 57.568 58.000 0.033 0.000 1.208 133 F CB 0.918 39.917 39.000 -0.002 0.000 1.464 133 F HN 0.496 nan 8.300 nan 0.000 0.501 134 S N 1.183 117.002 115.700 0.197 0.000 2.397 134 S HA 0.405 4.885 4.470 0.016 0.000 0.261 134 S C -0.138 174.526 174.600 0.107 0.000 1.187 134 S CA -1.104 57.173 58.200 0.128 0.000 1.023 134 S CB 0.405 63.662 63.200 0.095 0.000 1.103 134 S HN 0.201 nan 8.310 nan 0.000 0.474 135 K N 2.514 122.956 120.400 0.070 0.000 2.234 135 K HA 0.299 4.629 4.320 0.016 0.000 0.282 135 K C -0.666 175.961 176.600 0.044 0.000 1.039 135 K CA -0.150 56.165 56.287 0.047 0.000 0.928 135 K CB -0.326 32.196 32.500 0.036 0.000 1.039 135 K HN 0.850 nan 8.250 nan 0.000 0.470 136 D N 1.073 121.493 120.400 0.032 0.000 10.832 136 D HA -0.203 4.446 4.640 0.016 0.000 0.342 136 D C -0.050 176.276 176.300 0.044 0.000 3.077 136 D CA 0.576 54.592 54.000 0.027 0.000 2.665 136 D CB 0.121 40.933 40.800 0.020 0.000 1.151 136 D HN 0.486 nan 8.370 nan 0.000 0.920 137 Q N 1.747 121.572 119.800 0.041 0.000 2.387 137 Q HA 0.148 4.497 4.340 0.016 0.000 0.208 137 Q C 1.592 177.627 176.000 0.058 0.000 0.935 137 Q CA 1.660 57.506 55.803 0.072 0.000 0.891 137 Q CB -0.021 28.746 28.738 0.049 0.000 1.007 137 Q HN 0.788 nan 8.270 nan 0.000 0.548 138 K N -1.034 119.382 120.400 0.026 0.000 6.938 138 K HA -0.208 4.122 4.320 0.016 0.000 0.476 138 K C 0.825 177.371 176.600 -0.090 0.000 0.354 138 K CA 1.502 57.761 56.287 -0.047 0.000 1.968 138 K CB -1.697 30.769 32.500 -0.057 0.000 0.604 138 K HN 0.275 nan 8.250 nan 0.000 0.786 139 D N 1.609 121.989 120.400 -0.034 0.000 2.183 139 D HA -0.024 4.625 4.640 0.016 0.000 0.203 139 D C 1.110 177.411 176.300 0.002 0.000 0.969 139 D CA 0.425 54.351 54.000 -0.123 0.000 0.842 139 D CB -0.225 40.534 40.800 -0.068 0.000 0.957 139 D HN 0.188 nan 8.370 nan 0.000 0.484 140 L N 0.177 121.471 121.223 0.119 0.000 2.453 140 L HA 0.058 4.407 4.340 0.016 0.000 0.283 140 L C 0.239 177.208 176.870 0.166 0.000 1.284 140 L CA 0.571 55.504 54.840 0.155 0.000 0.822 140 L CB 0.092 42.192 42.059 0.068 0.000 1.081 140 L HN 0.128 nan 8.230 nan 0.000 0.562 141 I N 2.623 123.288 120.570 0.159 0.000 2.599 141 I HA 0.208 4.388 4.170 0.016 0.000 0.285 141 I C -0.582 175.590 176.117 0.090 0.000 1.168 141 I CA -0.381 60.993 61.300 0.124 0.000 1.060 141 I CB 1.377 39.455 38.000 0.129 0.000 1.249 141 I HN 0.419 nan 8.210 nan 0.000 0.442 142 L N 5.709 126.960 121.223 0.046 0.000 2.490 142 L HA 0.447 4.797 4.340 0.016 0.000 0.245 142 L C 0.271 177.155 176.870 0.023 0.000 1.185 142 L CA -0.448 54.399 54.840 0.011 0.000 0.813 142 L CB 0.605 42.652 42.059 -0.019 0.000 1.233 142 L HN 0.494 nan 8.230 nan 0.000 0.489 143 Q N 0.383 120.186 119.800 0.004 0.000 4.079 143 Q HA 0.322 4.672 4.340 0.016 0.000 0.178 143 Q C -0.519 175.472 176.000 -0.015 0.000 0.810 143 Q CA 0.448 56.253 55.803 0.004 0.000 0.819 143 Q CB 1.225 29.973 28.738 0.018 0.000 1.558 143 Q HN 0.977 nan 8.270 nan 0.000 0.423 144 G N 0.873 109.662 108.800 -0.018 0.000 2.255 144 G HA2 -0.189 3.781 3.960 0.016 0.000 0.216 144 G HA3 -0.189 3.781 3.960 0.016 0.000 0.216 144 G C -0.013 174.871 174.900 -0.026 0.000 1.307 144 G CA -0.002 45.083 45.100 -0.024 0.000 1.162 144 G HN 0.270 nan 8.290 nan 0.000 0.494 145 D N 1.164 121.547 120.400 -0.028 0.000 2.280 145 D HA 0.206 4.855 4.640 0.016 0.000 0.206 145 D C 1.713 177.992 176.300 -0.035 0.000 0.988 145 D CA 1.652 55.636 54.000 -0.028 0.000 0.886 145 D CB -0.293 40.491 40.800 -0.027 0.000 0.914 145 D HN 0.982 nan 8.370 nan 0.000 0.473 146 A N 0.361 123.155 122.820 -0.043 0.000 2.511 146 A HA 0.435 4.765 4.320 0.016 0.000 0.242 146 A C 0.597 178.145 177.584 -0.060 0.000 1.069 146 A CA 0.049 52.049 52.037 -0.062 0.000 0.763 146 A CB 0.197 19.153 19.000 -0.073 0.000 1.001 146 A HN 0.146 nan 8.150 nan 0.000 0.498 147 T N 0.053 114.563 114.554 -0.073 0.000 2.906 147 T HA 0.650 5.010 4.350 0.016 0.000 0.295 147 T C -0.413 174.232 174.700 -0.092 0.000 1.075 147 T CA -0.569 61.494 62.100 -0.062 0.000 1.005 147 T CB 1.878 70.722 68.868 -0.040 0.000 1.136 147 T HN 0.431 nan 8.240 nan 0.000 0.498 148 T N 1.392 115.905 114.554 -0.068 0.000 2.991 148 T HA 0.649 5.008 4.350 0.016 0.000 0.347 148 T C 0.064 174.758 174.700 -0.011 0.000 1.122 148 T CA -0.169 61.886 62.100 -0.076 0.000 1.062 148 T CB 0.071 68.899 68.868 -0.067 0.000 1.043 148 T HN 1.257 nan 8.240 nan 0.000 0.491 149 G N 1.660 110.466 108.800 0.010 0.000 3.175 149 G HA2 0.178 4.147 3.960 0.016 0.000 0.235 149 G HA3 0.178 4.147 3.960 0.016 0.000 0.235 149 G C 0.295 175.214 174.900 0.032 0.000 3.842 149 G CA 0.012 45.133 45.100 0.034 0.000 0.513 149 G HN 0.738 nan 8.290 nan 0.000 0.341 150 T N -2.916 111.664 114.554 0.044 0.000 3.123 150 T HA 0.368 4.728 4.350 0.016 0.000 0.266 150 T C 0.052 174.782 174.700 0.051 0.000 0.873 150 T CA 1.022 63.145 62.100 0.038 0.000 0.854 150 T CB 0.687 69.572 68.868 0.029 0.000 1.254 150 T HN 0.896 nan 8.240 nan 0.000 0.570 151 D N 0.359 120.803 120.400 0.072 0.000 3.773 151 D HA 0.284 4.934 4.640 0.016 0.000 0.213 151 D C 0.857 177.219 176.300 0.102 0.000 1.452 151 D CA -0.291 53.754 54.000 0.074 0.000 1.257 151 D CB -0.918 39.919 40.800 0.062 0.000 1.229 151 D HN 0.566 nan 8.370 nan 0.000 0.805 152 G N 0.770 109.643 108.800 0.121 0.000 2.402 152 G HA2 -0.360 3.610 3.960 0.016 0.000 0.300 152 G HA3 -0.360 3.610 3.960 0.016 0.000 0.300 152 G C -0.111 174.929 174.900 0.232 0.000 0.987 152 G CA 0.586 45.778 45.100 0.152 0.000 0.881 152 G HN 0.588 nan 8.290 nan 0.000 0.512 153 N N -0.950 117.901 118.700 0.252 0.000 2.402 153 N HA 0.825 5.575 4.740 0.016 0.000 0.294 153 N C -0.664 174.952 175.510 0.178 0.000 1.203 153 N CA -0.754 52.434 53.050 0.230 0.000 0.838 153 N CB 1.643 40.206 38.487 0.125 0.000 1.306 153 N HN 0.179 nan 8.380 nan 0.000 0.510 154 L N 0.716 121.944 121.223 0.009 0.000 2.596 154 L HA 0.396 4.746 4.340 0.016 0.000 0.265 154 L C -1.486 175.266 176.870 -0.197 0.000 0.962 154 L CA -0.397 54.245 54.840 -0.329 0.000 0.891 154 L CB 1.264 42.687 42.059 -1.061 0.000 1.248 154 L HN 0.582 nan 8.230 nan 0.000 0.410 155 E N 6.614 126.725 120.200 -0.149 0.000 2.092 155 E HA 0.266 4.626 4.350 0.016 0.000 0.271 155 E C 0.558 177.090 176.600 -0.113 0.000 0.919 155 E CA -0.480 55.864 56.400 -0.093 0.000 0.760 155 E CB 2.154 31.825 29.700 -0.048 0.000 1.106 155 E HN 0.679 nan 8.360 nan 0.000 0.408 156 L N 0.497 121.652 121.223 -0.113 0.000 2.591 156 L HA 0.146 4.495 4.340 0.016 0.000 0.228 156 L C 1.163 177.996 176.870 -0.062 0.000 1.133 156 L CA 0.440 55.221 54.840 -0.099 0.000 0.880 156 L CB -0.143 41.847 42.059 -0.114 0.000 1.033 156 L HN 0.236 nan 8.230 nan 0.000 0.450 157 T N -0.690 113.836 114.554 -0.047 0.000 2.841 157 T HA 0.457 4.816 4.350 0.016 0.000 0.276 157 T C -0.048 174.639 174.700 -0.023 0.000 1.003 157 T CA -0.606 61.476 62.100 -0.029 0.000 0.995 157 T CB 1.759 70.619 68.868 -0.014 0.000 1.260 157 T HN 0.038 nan 8.240 nan 0.000 0.581 158 R N 0.410 120.901 120.500 -0.015 0.000 2.459 158 R HA 0.640 4.990 4.340 0.016 0.000 0.281 158 R C -1.063 175.235 176.300 -0.002 0.000 1.050 158 R CA -0.461 55.633 56.100 -0.010 0.000 1.055 158 R CB 1.232 31.527 30.300 -0.009 0.000 1.045 158 R HN 0.405 nan 8.270 nan 0.000 0.495 159 V N 0.049 119.963 119.914 -0.001 0.000 2.971 159 V HA 0.247 4.377 4.120 0.016 0.000 0.281 159 V C -0.470 175.627 176.094 0.004 0.000 1.470 159 V CA -0.802 61.501 62.300 0.005 0.000 0.966 159 V CB 1.813 33.640 31.823 0.007 0.000 1.156 159 V HN 0.902 nan 8.190 nan 0.000 0.441 160 S N 4.059 119.763 115.700 0.006 0.000 2.587 160 S HA 0.330 4.810 4.470 0.016 0.000 0.260 160 S C 1.382 175.985 174.600 0.006 0.000 1.353 160 S CA 1.026 59.229 58.200 0.005 0.000 0.995 160 S CB 1.219 64.422 63.200 0.006 0.000 0.912 160 S HN 2.094 nan 8.310 nan 0.000 0.568 161 S N 1.848 117.551 115.700 0.005 0.000 2.229 161 S HA -0.345 4.135 4.470 0.016 0.000 0.519 161 S C 1.685 176.289 174.600 0.008 0.000 0.944 161 S CA 2.400 60.604 58.200 0.006 0.000 3.203 161 S CB -1.560 61.644 63.200 0.005 0.000 2.229 161 S HN 0.996 nan 8.310 nan 0.000 0.473 162 N N 0.671 119.376 118.700 0.007 0.000 2.503 162 N HA -0.016 4.734 4.740 0.016 0.000 0.189 162 N C 0.631 176.146 175.510 0.008 0.000 1.048 162 N CA 1.583 54.637 53.050 0.007 0.000 0.905 162 N CB -0.337 38.154 38.487 0.006 0.000 0.951 162 N HN 0.820 nan 8.380 nan 0.000 0.446 163 G N -1.650 107.155 108.800 0.008 0.000 2.330 163 G HA2 -0.103 3.866 3.960 0.016 0.000 0.125 163 G HA3 -0.103 3.866 3.960 0.016 0.000 0.125 163 G C -0.708 174.197 174.900 0.009 0.000 1.060 163 G CA -0.122 44.983 45.100 0.009 0.000 0.743 163 G HN 0.209 nan 8.290 nan 0.000 0.480 164 S N 2.145 117.851 115.700 0.009 0.000 2.539 164 S HA 0.530 5.009 4.470 0.016 0.000 0.235 164 S C -2.344 172.263 174.600 0.012 0.000 1.326 164 S CA -0.927 57.279 58.200 0.010 0.000 1.183 164 S CB 2.539 65.744 63.200 0.009 0.000 1.073 164 S HN 0.372 nan 8.310 nan 0.000 0.480 165 P HA 0.157 nan 4.420 nan 0.000 0.275 165 P C 0.048 177.362 177.300 0.023 0.000 1.227 165 P CA -0.221 62.889 63.100 0.018 0.000 0.781 165 P CB 0.967 32.680 31.700 0.022 0.000 0.906 166 E N 1.629 121.841 120.200 0.018 0.000 3.188 166 E HA 0.435 4.795 4.350 0.016 0.000 0.262 166 E C 0.059 176.673 176.600 0.023 0.000 1.341 166 E CA -0.849 55.562 56.400 0.017 0.000 1.140 166 E CB 0.489 30.192 29.700 0.005 0.000 1.306 166 E HN 0.555 nan 8.360 nan 0.000 0.694 167 G N 0.045 108.852 108.800 0.012 0.000 5.233 167 G HA2 0.206 4.176 3.960 0.016 0.000 0.203 167 G HA3 0.206 4.176 3.960 0.016 0.000 0.203 167 G C -0.840 174.050 174.900 -0.017 0.000 0.734 167 G CA -0.278 44.830 45.100 0.013 0.000 0.662 167 G HN 0.224 nan 8.290 nan 0.000 0.468 168 S N 0.313 116.002 115.700 -0.018 0.000 2.825 168 S HA 0.417 4.896 4.470 0.016 0.000 0.242 168 S C 0.233 174.818 174.600 -0.025 0.000 0.980 168 S CA -0.065 58.119 58.200 -0.028 0.000 1.107 168 S CB 0.596 63.780 63.200 -0.027 0.000 1.172 168 S HN 0.838 nan 8.310 nan 0.000 0.483 169 S N 0.434 116.122 115.700 -0.021 0.000 2.689 169 S HA 0.908 5.387 4.470 0.016 0.000 0.306 169 S C -0.736 173.846 174.600 -0.030 0.000 1.104 169 S CA -0.688 57.498 58.200 -0.024 0.000 0.973 169 S CB 2.083 65.272 63.200 -0.018 0.000 1.121 169 S HN 0.211 nan 8.310 nan 0.000 0.523 170 V N -0.132 119.761 119.914 -0.036 0.000 3.087 170 V HA 0.880 5.009 4.120 0.016 0.000 0.306 170 V C -0.535 175.532 176.094 -0.044 0.000 1.187 170 V CA 0.405 62.678 62.300 -0.046 0.000 0.999 170 V CB 1.970 33.760 31.823 -0.054 0.000 1.049 170 V HN 1.610 nan 8.190 nan 0.000 0.431 171 G N 4.123 112.895 108.800 -0.047 0.000 2.455 171 G HA2 0.538 4.508 3.960 0.016 0.000 0.298 171 G HA3 0.538 4.508 3.960 0.016 0.000 0.298 171 G C -1.738 173.142 174.900 -0.032 0.000 1.349 171 G CA -0.635 44.438 45.100 -0.044 0.000 1.220 171 G HN 0.658 nan 8.290 nan 0.000 0.598 172 R N 1.262 121.759 120.500 -0.007 0.000 2.513 172 R HA 0.781 5.131 4.340 0.016 0.000 0.301 172 R C -0.770 175.574 176.300 0.072 0.000 0.968 172 R CA -0.521 55.620 56.100 0.068 0.000 0.872 172 R CB 2.007 32.338 30.300 0.052 0.000 1.177 172 R HN 0.804 nan 8.270 nan 0.000 0.444 173 A N 4.987 127.861 122.820 0.089 0.000 2.401 173 A HA 0.724 5.054 4.320 0.016 0.000 0.310 173 A C -0.837 176.909 177.584 0.270 0.000 1.075 173 A CA -0.668 51.441 52.037 0.121 0.000 0.746 173 A CB 1.320 20.308 19.000 -0.019 0.000 1.277 173 A HN 0.619 nan 8.150 nan 0.000 0.425 174 L N -0.010 121.429 121.223 0.360 0.000 2.794 174 L HA 0.681 5.030 4.340 0.016 0.000 0.247 174 L C -0.747 176.432 176.870 0.515 0.000 1.765 174 L CA -0.551 54.561 54.840 0.454 0.000 1.880 174 L CB 0.708 42.985 42.059 0.364 0.000 2.151 174 L HN 0.749 nan 8.230 nan 0.000 0.571 175 F N -1.412 118.628 119.950 0.150 0.000 2.563 175 F HA 0.254 4.790 4.527 0.016 0.000 0.316 175 F C 0.243 176.072 175.800 0.048 0.000 1.076 175 F CA -0.690 57.319 58.000 0.015 0.000 0.921 175 F CB 2.251 41.202 39.000 -0.083 0.000 1.209 175 F HN 0.270 nan 8.300 nan 0.000 0.462 176 Y N 3.389 123.339 120.300 -0.583 0.000 2.516 176 Y HA 0.366 4.925 4.550 0.015 0.000 0.291 176 Y C 0.350 176.059 175.900 -0.318 0.000 1.131 176 Y CA 0.726 58.617 58.100 -0.347 0.000 1.281 176 Y CB 0.082 38.337 38.460 -0.341 0.000 1.013 176 Y HN 0.433 nan 8.280 nan 0.000 0.554 177 A N 1.687 124.312 122.820 -0.324 0.000 2.318 177 A HA 0.511 4.841 4.320 0.016 0.000 0.317 177 A C -2.579 175.101 177.584 0.160 0.000 1.159 177 A CA -1.927 50.075 52.037 -0.058 0.000 0.799 177 A CB 0.325 19.301 19.000 -0.040 0.000 1.194 177 A HN 0.047 nan 8.150 nan 0.000 0.479 178 P HA 0.215 nan 4.420 nan 0.000 0.268 178 P C 0.012 177.530 177.300 0.364 0.000 1.208 178 P CA 0.150 63.379 63.100 0.214 0.000 0.777 178 P CB 0.745 32.519 31.700 0.124 0.000 0.875 179 V N 1.041 121.193 119.914 0.396 0.000 4.876 179 V HA 0.484 4.614 4.120 0.016 0.000 0.280 179 V C -0.078 176.361 176.094 0.574 0.000 1.427 179 V CA -0.118 62.407 62.300 0.375 0.000 0.805 179 V CB 0.520 32.430 31.823 0.145 0.000 1.337 179 V HN 0.780 nan 8.190 nan 0.000 0.439 180 H N 0.980 120.169 119.070 0.198 0.000 3.601 180 H HA 0.337 4.903 4.556 0.016 0.000 0.404 180 H C -1.854 173.426 175.328 -0.080 0.000 1.650 180 H CA -0.947 55.143 56.048 0.071 0.000 1.665 180 H CB -0.183 29.379 29.762 -0.333 0.000 2.399 180 H HN 0.534 nan 8.280 nan 0.000 0.460 181 I N 4.294 125.144 120.570 0.467 0.000 2.537 181 I HA 0.348 4.527 4.170 0.016 0.000 0.276 181 I C 0.029 176.362 176.117 0.361 0.000 1.063 181 I CA -0.487 60.988 61.300 0.291 0.000 1.144 181 I CB 0.210 38.316 38.000 0.177 0.000 1.252 181 I HN 0.624 nan 8.210 nan 0.000 0.480 182 W N 3.700 125.058 121.300 0.096 0.000 4.873 182 W HA 0.271 4.940 4.660 0.016 0.000 0.154 182 W C 0.047 176.601 176.519 0.059 0.000 0.964 182 W CA 0.228 57.572 57.345 -0.001 0.000 1.703 182 W CB -0.277 29.082 29.460 -0.169 0.000 0.507 182 W HN 0.349 nan 8.180 nan 0.000 1.065 183 E N 2.227 121.911 120.200 -0.859 0.000 1.767 183 E HA -0.249 4.111 4.350 0.016 0.000 0.366 183 E C 1.177 177.745 176.600 -0.052 0.000 0.645 183 E CA 1.859 57.859 56.400 -0.668 0.000 1.357 183 E CB 0.568 29.984 29.700 -0.472 0.000 0.449 183 E HN 0.388 nan 8.360 nan 0.000 0.392 184 S N 2.951 118.742 115.700 0.152 0.000 2.389 184 S HA -0.314 4.165 4.470 0.016 0.000 0.229 184 S C 1.478 176.120 174.600 0.069 0.000 1.048 184 S CA 1.638 59.932 58.200 0.157 0.000 1.117 184 S CB -0.760 62.530 63.200 0.150 0.000 1.020 184 S HN 0.797 nan 8.310 nan 0.000 0.430 185 S N 2.270 117.988 115.700 0.030 0.000 2.988 185 S HA 0.523 5.003 4.470 0.016 0.000 0.237 185 S C 0.353 174.945 174.600 -0.014 0.000 0.989 185 S CA 0.060 58.262 58.200 0.003 0.000 1.054 185 S CB -1.015 62.176 63.200 -0.015 0.000 0.818 185 S HN 0.735 nan 8.310 nan 0.000 0.526 186 A N 0.526 123.345 122.820 -0.000 0.000 2.282 186 A HA 0.951 5.280 4.320 0.016 0.000 0.324 186 A C 0.363 177.959 177.584 0.020 0.000 1.119 186 A CA -0.561 51.469 52.037 -0.011 0.000 0.880 186 A CB 1.102 20.093 19.000 -0.016 0.000 1.294 186 A HN 1.299 nan 8.150 nan 0.000 0.493 187 A N -0.364 122.469 122.820 0.021 0.000 1.990 187 A HA 0.508 4.838 4.320 0.016 0.000 0.232 187 A C -0.091 177.508 177.584 0.025 0.000 2.680 187 A CA 0.809 52.863 52.037 0.028 0.000 2.041 187 A CB -0.604 18.410 19.000 0.022 0.000 0.411 187 A HN 2.475 nan 8.150 nan 0.000 0.918 188 T N -0.548 114.027 114.554 0.035 0.000 3.786 188 T HA 0.118 4.478 4.350 0.016 0.000 0.193 188 T C -1.627 173.107 174.700 0.056 0.000 0.541 188 T CA 0.392 62.516 62.100 0.040 0.000 0.896 188 T CB -0.890 67.990 68.868 0.020 0.000 1.375 188 T HN 1.500 nan 8.240 nan 0.000 0.504 189 V N 5.257 125.239 119.914 0.113 0.000 2.370 189 V HA 0.861 4.991 4.120 0.016 0.000 0.283 189 V C 0.264 176.519 176.094 0.269 0.000 1.023 189 V CA 0.443 62.837 62.300 0.157 0.000 0.857 189 V CB 1.566 33.498 31.823 0.182 0.000 0.985 189 V HN 1.011 nan 8.190 nan 0.000 0.443 190 S N 7.054 122.894 115.700 0.234 0.000 2.566 190 S HA 0.930 5.409 4.470 0.016 0.000 0.298 190 S C -0.965 173.825 174.600 0.316 0.000 1.083 190 S CA -0.577 57.757 58.200 0.223 0.000 0.978 190 S CB 1.972 65.224 63.200 0.086 0.000 1.073 190 S HN 1.083 nan 8.310 nan 0.000 0.491 191 F N -0.362 119.675 119.950 0.146 0.000 2.665 191 F HA 0.811 5.347 4.527 0.015 0.000 0.308 191 F C -1.608 174.120 175.800 -0.120 0.000 1.112 191 F CA -0.861 57.175 58.000 0.060 0.000 0.972 191 F CB 1.040 40.171 39.000 0.218 0.000 1.295 191 F HN 0.790 nan 8.300 nan 0.000 0.440 192 E N 2.349 122.304 120.200 -0.409 0.000 2.321 192 E HA 0.824 5.183 4.350 0.016 0.000 0.278 192 E C -1.509 174.707 176.600 -0.639 0.000 0.902 192 E CA -1.264 54.850 56.400 -0.477 0.000 0.758 192 E CB 2.251 31.785 29.700 -0.276 0.000 1.213 192 E HN 1.028 nan 8.360 nan 0.000 0.426 193 A N 1.807 124.347 122.820 -0.468 0.000 2.548 193 A HA 1.002 5.332 4.320 0.016 0.000 0.262 193 A C -0.408 176.970 177.584 -0.344 0.000 1.271 193 A CA -0.316 51.445 52.037 -0.460 0.000 0.839 193 A CB 2.001 20.731 19.000 -0.450 0.000 1.381 193 A HN 0.810 nan 8.150 nan 0.000 0.468 194 T N -0.764 113.629 114.554 -0.268 0.000 3.516 194 T HA 0.448 4.807 4.350 0.016 0.000 0.444 194 T C -1.789 172.828 174.700 -0.138 0.000 1.383 194 T CA -0.115 61.654 62.100 -0.551 0.000 1.060 194 T CB -0.935 67.492 68.868 -0.735 0.000 1.463 194 T HN 1.801 nan 8.240 nan 0.000 0.437 195 F N 2.156 122.050 119.950 -0.093 0.000 2.613 195 F HA 0.946 5.480 4.527 0.012 0.000 0.310 195 F C -0.239 175.616 175.800 0.091 0.000 1.085 195 F CA -1.188 56.845 58.000 0.056 0.000 0.945 195 F CB 1.044 40.062 39.000 0.030 0.000 1.298 195 F HN 0.744 nan 8.300 nan 0.000 0.455 196 A N 2.145 125.107 122.820 0.237 0.000 2.309 196 A HA 0.781 5.111 4.320 0.016 0.000 0.298 196 A C -1.012 176.708 177.584 0.225 0.000 1.165 196 A CA -0.464 51.593 52.037 0.034 0.000 0.821 196 A CB -0.011 18.978 19.000 -0.018 0.000 1.102 196 A HN 0.771 nan 8.150 nan 0.000 0.500 197 F N 0.160 120.256 119.950 0.244 0.000 2.712 197 F HA 0.848 5.398 4.527 0.038 0.000 0.367 197 F C -0.683 175.233 175.800 0.193 0.000 1.132 197 F CA -1.820 56.325 58.000 0.242 0.000 1.066 197 F CB 1.433 40.612 39.000 0.298 0.000 1.416 197 F HN 0.422 nan 8.300 nan 0.000 0.515 198 L N 2.127 123.575 121.223 0.376 0.000 2.572 198 L HA 0.458 4.808 4.340 0.016 0.000 0.249 198 L C -1.895 175.091 176.870 0.193 0.000 1.114 198 L CA -0.318 54.651 54.840 0.213 0.000 0.933 198 L CB 0.289 42.416 42.059 0.113 0.000 1.131 198 L HN 0.610 nan 8.230 nan 0.000 0.507 199 I N 2.234 122.941 120.570 0.228 0.000 2.385 199 I HA 0.490 4.670 4.170 0.016 0.000 0.294 199 I C 0.821 176.982 176.117 0.074 0.000 0.988 199 I CA -0.485 60.892 61.300 0.128 0.000 1.265 199 I CB 1.118 39.184 38.000 0.110 0.000 1.388 199 I HN 0.433 nan 8.210 nan 0.000 0.480 200 K N 2.343 122.768 120.400 0.042 0.000 3.860 200 K HA 0.362 4.691 4.320 0.016 0.000 0.165 200 K C 0.120 176.718 176.600 -0.003 0.000 1.146 200 K CA 0.185 56.479 56.287 0.012 0.000 1.673 200 K CB 0.203 32.710 32.500 0.012 0.000 2.306 200 K HN 0.748 nan 8.250 nan 0.000 0.504 201 S N 0.749 116.448 115.700 -0.003 0.000 2.966 201 S HA -0.037 4.443 4.470 0.016 0.000 0.857 201 S C -2.476 172.103 174.600 -0.035 0.000 0.947 201 S CA -0.133 58.059 58.200 -0.013 0.000 1.385 201 S CB -0.306 62.882 63.200 -0.020 0.000 0.990 201 S HN 0.305 nan 8.310 nan 0.000 0.243 202 P HA 0.184 nan 4.420 nan 0.000 0.251 202 P C 0.434 177.683 177.300 -0.085 0.000 1.223 202 P CA 0.267 63.337 63.100 -0.050 0.000 0.796 202 P CB -0.078 31.601 31.700 -0.036 0.000 1.068 203 D N 0.760 121.096 120.400 -0.107 0.000 2.181 203 D HA 0.030 4.680 4.640 0.016 0.000 0.262 203 D C 1.453 177.623 176.300 -0.218 0.000 1.222 203 D CA 0.688 54.577 54.000 -0.186 0.000 0.993 203 D CB 0.049 40.693 40.800 -0.260 0.000 1.160 203 D HN 0.037 nan 8.370 nan 0.000 0.528 204 S N -1.915 113.583 115.700 -0.337 0.000 2.817 204 S HA 0.087 4.567 4.470 0.016 0.000 0.262 204 S C 0.279 174.691 174.600 -0.313 0.000 1.051 204 S CA -0.368 57.638 58.200 -0.324 0.000 1.185 204 S CB 0.072 62.998 63.200 -0.456 0.000 1.152 204 S HN 0.343 nan 8.310 nan 0.000 0.653 205 H N 1.682 120.579 119.070 -0.289 0.000 2.923 205 H HA 0.405 4.970 4.556 0.015 0.000 0.268 205 H C -2.646 172.513 175.328 -0.281 0.000 1.148 205 H CA -1.647 54.191 56.048 -0.350 0.000 1.146 205 H CB -0.533 28.949 29.762 -0.467 0.000 1.607 205 H HN 0.378 nan 8.280 nan 0.000 0.566 206 P HA 0.011 nan 4.420 nan 0.000 0.255 206 P C 0.256 177.564 177.300 0.013 0.000 1.161 206 P CA 0.642 63.729 63.100 -0.022 0.000 0.768 206 P CB 0.821 32.497 31.700 -0.040 0.000 0.746 207 A N 3.509 126.414 122.820 0.142 0.000 2.298 207 A HA 0.335 4.665 4.320 0.016 0.000 0.302 207 A C 1.012 178.684 177.584 0.146 0.000 1.177 207 A CA -0.221 51.947 52.037 0.219 0.000 0.912 207 A CB 0.372 19.661 19.000 0.481 0.000 1.331 207 A HN 0.383 nan 8.150 nan 0.000 0.504 208 D N -2.179 118.289 120.400 0.114 0.000 2.323 208 D HA 0.409 5.058 4.640 0.016 0.000 0.218 208 D C 0.737 177.078 176.300 0.068 0.000 0.973 208 D CA 1.704 55.788 54.000 0.140 0.000 0.890 208 D CB 0.536 41.382 40.800 0.077 0.000 1.011 208 D HN 0.944 nan 8.370 nan 0.000 0.499 209 G N -1.064 107.752 108.800 0.027 0.000 2.344 209 G HA2 0.329 4.299 3.960 0.016 0.000 0.282 209 G HA3 0.329 4.299 3.960 0.016 0.000 0.282 209 G C -1.360 173.543 174.900 0.004 0.000 1.281 209 G CA -0.683 44.421 45.100 0.005 0.000 0.877 209 G HN 0.020 nan 8.290 nan 0.000 0.494 210 I N -0.690 119.891 120.570 0.017 0.000 3.560 210 I HA 0.823 5.003 4.170 0.016 0.000 0.308 210 I C -0.315 175.824 176.117 0.036 0.000 1.202 210 I CA -0.685 60.619 61.300 0.007 0.000 1.023 210 I CB 1.859 39.857 38.000 -0.003 0.000 1.347 210 I HN 1.830 nan 8.210 nan 0.000 0.467 211 A N 0.983 123.835 122.820 0.054 0.000 2.606 211 A HA 0.402 4.732 4.320 0.016 0.000 0.303 211 A C -1.710 175.991 177.584 0.196 0.000 0.981 211 A CA -0.523 51.589 52.037 0.124 0.000 0.742 211 A CB 0.420 19.470 19.000 0.083 0.000 1.229 211 A HN 0.480 nan 8.150 nan 0.000 0.401 212 F N 4.187 124.181 119.950 0.074 0.000 2.444 212 F HA 0.698 5.238 4.527 0.020 0.000 0.360 212 F C -0.474 175.406 175.800 0.133 0.000 1.106 212 F CA -1.241 56.789 58.000 0.050 0.000 1.170 212 F CB -0.158 39.005 39.000 0.271 0.000 1.113 212 F HN 0.675 nan 8.300 nan 0.000 0.521 213 F N 7.289 127.304 119.950 0.110 0.000 2.629 213 F HA 0.802 5.339 4.527 0.018 0.000 0.316 213 F C -1.429 174.403 175.800 0.054 0.000 1.081 213 F CA -1.358 56.565 58.000 -0.128 0.000 0.954 213 F CB 1.222 40.220 39.000 -0.003 0.000 1.337 213 F HN 0.305 nan 8.300 nan 0.000 0.474 214 I N 0.710 121.501 120.570 0.368 0.000 3.522 214 I HA 0.907 5.086 4.170 0.016 0.000 0.292 214 I C -0.478 175.909 176.117 0.451 0.000 1.147 214 I CA -0.921 60.593 61.300 0.356 0.000 1.032 214 I CB 1.255 39.307 38.000 0.088 0.000 1.337 214 I HN 1.089 nan 8.210 nan 0.000 0.496 215 S N -0.328 115.526 115.700 0.257 0.000 2.616 215 S HA 0.089 4.568 4.470 0.016 0.000 0.272 215 S C -0.915 173.761 174.600 0.127 0.000 0.994 215 S CA -1.003 57.290 58.200 0.155 0.000 1.002 215 S CB -0.229 63.044 63.200 0.120 0.000 1.269 215 S HN 0.815 nan 8.310 nan 0.000 0.466 216 N N 0.591 119.338 118.700 0.080 0.000 2.231 216 N HA 0.180 4.929 4.740 0.016 0.000 0.235 216 N C 0.770 176.322 175.510 0.069 0.000 1.322 216 N CA 0.038 53.121 53.050 0.054 0.000 0.855 216 N CB -0.425 38.076 38.487 0.024 0.000 1.029 216 N HN 0.638 nan 8.380 nan 0.000 0.447 217 I N -1.636 118.957 120.570 0.039 0.000 4.139 217 I HA 0.080 4.260 4.170 0.016 0.000 0.335 217 I C -0.268 175.849 176.117 -0.000 0.000 1.327 217 I CA 0.321 61.637 61.300 0.026 0.000 1.112 217 I CB 0.016 38.018 38.000 0.003 0.000 1.058 217 I HN 0.389 nan 8.210 nan 0.000 0.396 218 D N -0.502 119.896 120.400 -0.004 0.000 2.804 218 D HA 0.089 4.739 4.640 0.016 0.000 0.308 218 D C 0.308 176.600 176.300 -0.014 0.000 1.371 218 D CA -0.029 53.960 54.000 -0.018 0.000 0.823 218 D CB 0.367 41.152 40.800 -0.025 0.000 1.126 218 D HN 0.019 nan 8.370 nan 0.000 0.467 219 S N -0.138 115.559 115.700 -0.005 0.000 2.481 219 S HA 0.405 4.885 4.470 0.016 0.000 0.282 219 S C 0.142 174.727 174.600 -0.026 0.000 1.243 219 S CA -0.297 57.893 58.200 -0.017 0.000 1.078 219 S CB 0.948 64.151 63.200 0.005 0.000 0.916 219 S HN 0.039 nan 8.310 nan 0.000 0.495 220 S N 2.886 118.559 115.700 -0.045 0.000 2.661 220 S HA 0.556 5.036 4.470 0.016 0.000 0.285 220 S C -0.592 173.964 174.600 -0.073 0.000 1.138 220 S CA -0.849 57.322 58.200 -0.049 0.000 0.855 220 S CB 0.694 63.874 63.200 -0.034 0.000 1.136 220 S HN 0.784 nan 8.310 nan 0.000 0.484 221 I N 4.442 124.969 120.570 -0.071 0.000 2.742 221 I HA 0.169 4.349 4.170 0.016 0.000 0.287 221 I C -1.971 174.104 176.117 -0.069 0.000 1.186 221 I CA -1.724 59.525 61.300 -0.086 0.000 1.417 221 I CB 0.247 38.207 38.000 -0.066 0.000 1.377 221 I HN 0.314 nan 8.210 nan 0.000 0.556 222 P HA 0.008 nan 4.420 nan 0.000 0.269 222 P C 0.819 178.095 177.300 -0.040 0.000 1.252 222 P CA 0.087 63.160 63.100 -0.046 0.000 0.780 222 P CB 0.610 32.291 31.700 -0.033 0.000 0.829 223 S N 3.711 119.393 115.700 -0.031 0.000 2.422 223 S HA -0.217 4.262 4.470 0.016 0.000 0.241 223 S C 1.637 176.221 174.600 -0.027 0.000 1.076 223 S CA 2.181 60.365 58.200 -0.027 0.000 1.066 223 S CB -0.722 62.465 63.200 -0.021 0.000 0.890 223 S HN 0.655 nan 8.310 nan 0.000 0.465 224 G N -0.179 108.608 108.800 -0.023 0.000 3.441 224 G HA2 0.323 4.292 3.960 0.016 0.000 0.263 224 G HA3 0.323 4.292 3.960 0.016 0.000 0.263 224 G C 0.027 174.911 174.900 -0.027 0.000 1.014 224 G CA 0.332 45.418 45.100 -0.023 0.000 0.833 224 G HN 0.646 nan 8.290 nan 0.000 0.514 225 S N 1.397 117.076 115.700 -0.035 0.000 2.571 225 S HA 0.461 4.940 4.470 0.016 0.000 0.297 225 S C 0.421 174.979 174.600 -0.069 0.000 1.234 225 S CA 0.266 58.435 58.200 -0.053 0.000 1.120 225 S CB 0.639 63.780 63.200 -0.098 0.000 0.923 225 S HN 0.339 nan 8.310 nan 0.000 0.504 226 T N 0.935 115.453 114.554 -0.060 0.000 2.590 226 T HA 0.786 5.146 4.350 0.016 0.000 0.282 226 T C 1.369 176.035 174.700 -0.057 0.000 0.989 226 T CA -0.471 61.594 62.100 -0.059 0.000 1.091 226 T CB 0.158 68.996 68.868 -0.049 0.000 1.460 226 T HN 0.890 nan 8.240 nan 0.000 0.499 227 G N 2.161 110.931 108.800 -0.050 0.000 3.342 227 G HA2 -0.437 3.533 3.960 0.016 0.000 0.298 227 G HA3 -0.437 3.533 3.960 0.016 0.000 0.298 227 G C 1.208 176.084 174.900 -0.040 0.000 1.203 227 G CA 2.335 47.409 45.100 -0.044 0.000 1.202 227 G HN 1.081 nan 8.290 nan 0.000 1.145 228 R N -0.096 120.380 120.500 -0.039 0.000 1.966 228 R HA 0.385 4.735 4.340 0.016 0.000 0.170 228 R C 2.256 178.522 176.300 -0.057 0.000 1.036 228 R CA 1.067 57.156 56.100 -0.019 0.000 1.316 228 R CB -0.958 29.353 30.300 0.019 0.000 0.696 228 R HN 0.676 nan 8.270 nan 0.000 0.572 229 L N -0.526 120.689 121.223 -0.013 0.000 3.396 229 L HA -0.342 4.008 4.340 0.016 0.000 0.109 229 L C 1.177 177.801 176.870 -0.410 0.000 4.440 229 L CA 2.361 57.177 54.840 -0.039 0.000 0.473 229 L CB -0.994 41.046 42.059 -0.031 0.000 3.543 229 L HN 0.702 nan 8.230 nan 0.000 0.585 230 L N -0.198 120.831 121.223 -0.323 0.000 3.933 230 L HA -0.079 4.270 4.340 0.016 0.000 0.390 230 L C 0.646 177.325 176.870 -0.319 0.000 1.067 230 L CA 0.861 55.503 54.840 -0.331 0.000 1.133 230 L CB -1.959 39.803 42.059 -0.494 0.000 2.004 230 L HN 1.190 nan 8.230 nan 0.000 0.535 231 G N 0.973 109.624 108.800 -0.248 0.000 2.325 231 G HA2 -0.224 3.746 3.960 0.016 0.000 0.274 231 G HA3 -0.224 3.746 3.960 0.016 0.000 0.274 231 G C 0.499 175.208 174.900 -0.317 0.000 0.921 231 G CA 0.936 45.905 45.100 -0.218 0.000 1.340 231 G HN 0.666 nan 8.290 nan 0.000 0.447 232 L N -0.595 120.439 121.223 -0.314 0.000 1.745 232 L HA 0.315 4.665 4.340 0.016 0.000 0.090 232 L C 0.655 177.508 176.870 -0.028 0.000 1.614 232 L CA -1.071 53.594 54.840 -0.291 0.000 1.019 232 L CB -0.567 41.187 42.059 -0.509 0.000 1.945 232 L HN 0.129 nan 8.230 nan 0.000 0.430 233 F N 3.864 123.758 119.950 -0.093 0.000 2.647 233 F HA -0.021 4.516 4.527 0.017 0.000 0.363 233 F C -1.298 174.465 175.800 -0.063 0.000 1.130 233 F CA -1.589 56.372 58.000 -0.066 0.000 1.351 233 F CB -0.820 38.151 39.000 -0.049 0.000 1.026 233 F HN 0.099 nan 8.300 nan 0.000 0.607 234 P HA -0.058 nan 4.420 nan 0.000 0.224 234 P C 0.216 177.546 177.300 0.051 0.000 1.157 234 P CA 1.743 64.877 63.100 0.057 0.000 0.799 234 P CB 0.553 32.265 31.700 0.021 0.000 0.809 235 D N -1.904 118.540 120.400 0.073 0.000 1.950 235 D HA 0.015 4.665 4.640 0.016 0.000 0.051 235 D C 0.516 176.848 176.300 0.053 0.000 1.459 235 D CA -0.128 53.898 54.000 0.043 0.000 0.875 235 D CB -0.804 40.005 40.800 0.015 0.000 3.057 235 D HN 0.002 nan 8.370 nan 0.000 0.195 236 A N 0.851 123.685 122.820 0.023 0.000 2.346 236 A HA 0.445 4.775 4.320 0.016 0.000 0.255 236 A C 0.327 177.903 177.584 -0.012 0.000 1.113 236 A CA 0.136 52.174 52.037 0.001 0.000 0.798 236 A CB -0.304 18.685 19.000 -0.018 0.000 1.073 236 A HN 0.440 nan 8.150 nan 0.000 0.502 237 N N 0.000 118.681 118.700 -0.031 0.000 1.763 237 N HA 0.000 4.750 4.740 0.016 0.000 0.220 237 N CA 0.000 53.012 53.050 -0.064 0.000 0.885 237 N CB 0.000 38.468 38.487 -0.032 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667