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 3kn2_1_A DATA FIRST_RESID 1 DATA SEQUENCE APITAYAQQT RGLLGCIITS LTGRDKNQVE GEVQIVSTAT QTFLATCING DATA SEQUENCE VCWTVYHGAG TRTIASPKGP VIQMYTNVDQ DLVGWPAPQG SRSLTPCTCG DATA SEQUENCE SSDLYLVTRH ADVIPVRRRG DSRGSLLSPR PISYLKGSSG GPLLCPAGHA DATA SEQUENCE VGLFRAAVCT RGVAKAVDFI PVENLETTMR S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.561 177.584 -0.038 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 1 A CB 0.000 18.991 19.000 -0.014 0.000 0.831 2 P HA 0.673 nan 4.420 nan 0.000 0.278 2 P C -0.692 176.551 177.300 -0.094 0.000 1.258 2 P CA -0.430 62.616 63.100 -0.091 0.000 0.811 2 P CB 0.553 32.201 31.700 -0.087 0.000 1.063 3 I N 1.580 122.062 120.570 -0.147 0.000 2.505 3 I HA 0.128 4.298 4.170 -0.000 0.000 0.287 3 I C 0.743 176.813 176.117 -0.078 0.000 1.104 3 I CA 0.269 61.498 61.300 -0.118 0.000 1.387 3 I CB 0.167 38.071 38.000 -0.160 0.000 1.404 3 I HN 0.443 nan 8.210 nan 0.000 0.528 4 T N 3.136 117.668 114.554 -0.037 0.000 2.893 4 T HA 0.886 5.236 4.350 -0.000 0.000 0.293 4 T C -0.616 174.094 174.700 0.017 0.000 1.027 4 T CA -0.863 61.237 62.100 0.000 0.000 0.988 4 T CB 2.209 71.089 68.868 0.019 0.000 1.043 4 T HN 0.657 nan 8.240 nan 0.000 0.461 5 A N 2.011 124.856 122.820 0.041 0.000 2.539 5 A HA 0.875 5.195 4.320 -0.000 0.000 0.296 5 A C -1.562 176.090 177.584 0.113 0.000 1.073 5 A CA -1.183 50.865 52.037 0.019 0.000 0.700 5 A CB 1.348 20.332 19.000 -0.026 0.000 1.296 5 A HN 1.366 nan 8.150 nan 0.000 0.405 6 Y N -1.063 119.240 120.300 0.005 0.000 2.553 6 Y HA 0.864 5.414 4.550 -0.000 0.000 0.347 6 Y C -0.230 175.675 175.900 0.007 0.000 1.019 6 Y CA -1.013 57.093 58.100 0.010 0.000 1.032 6 Y CB 1.307 39.771 38.460 0.006 0.000 1.284 6 Y HN 1.058 nan 8.280 nan 0.000 0.466 7 A N 2.679 125.620 122.820 0.202 0.000 2.337 7 A HA 0.807 5.127 4.320 -0.000 0.000 0.331 7 A C -1.139 176.545 177.584 0.168 0.000 1.137 7 A CA -0.915 51.181 52.037 0.098 0.000 0.807 7 A CB 1.504 20.539 19.000 0.058 0.000 1.250 7 A HN 0.843 nan 8.150 nan 0.000 0.468 8 Q N 0.575 120.434 119.800 0.098 0.000 2.271 8 Q HA 0.306 4.646 4.340 -0.000 0.000 0.268 8 Q C -1.204 174.818 176.000 0.037 0.000 1.021 8 Q CA -0.387 55.473 55.803 0.094 0.000 0.802 8 Q CB 2.520 31.336 28.738 0.130 0.000 1.282 8 Q HN 0.835 nan 8.270 nan 0.000 0.431 9 Q N 0.987 120.803 119.800 0.028 0.000 2.261 9 Q HA 0.252 4.592 4.340 -0.000 0.000 0.252 9 Q C 0.257 176.257 176.000 0.000 0.000 0.915 9 Q CA 0.150 55.956 55.803 0.005 0.000 0.915 9 Q CB 0.966 29.708 28.738 0.007 0.000 1.204 9 Q HN 0.824 nan 8.270 nan 0.000 0.421 10 T N 0.659 115.203 114.554 -0.015 0.000 3.001 10 T HA 0.247 4.597 4.350 -0.000 0.000 0.251 10 T C 0.084 174.770 174.700 -0.023 0.000 1.040 10 T CA -0.249 61.840 62.100 -0.018 0.000 0.985 10 T CB 0.133 68.984 68.868 -0.027 0.000 1.011 10 T HN 0.738 nan 8.240 nan 0.000 0.509 11 R N -0.840 119.645 120.500 -0.026 0.000 2.709 11 R HA 0.676 5.016 4.340 -0.000 0.000 0.270 11 R C -0.395 175.891 176.300 -0.023 0.000 1.038 11 R CA -1.100 54.984 56.100 -0.026 0.000 0.872 11 R CB 0.477 30.756 30.300 -0.035 0.000 1.259 11 R HN 0.064 nan 8.270 nan 0.000 0.473 12 G N 0.330 109.119 108.800 -0.018 0.000 2.613 12 G HA2 0.390 4.350 3.960 -0.000 0.000 0.303 12 G HA3 0.390 4.350 3.960 -0.000 0.000 0.303 12 G C 0.349 175.240 174.900 -0.015 0.000 1.312 12 G CA -0.823 44.269 45.100 -0.013 0.000 1.036 12 G HN 0.505 nan 8.290 nan 0.000 0.513 13 L N -0.316 120.902 121.223 -0.009 0.000 1.997 13 L HA -0.131 4.209 4.340 -0.000 0.000 0.216 13 L C 2.544 179.408 176.870 -0.010 0.000 1.074 13 L CA 2.105 56.941 54.840 -0.007 0.000 0.763 13 L CB -0.678 41.381 42.059 -0.000 0.000 0.890 13 L HN 0.454 nan 8.230 nan 0.000 0.434 14 L N -0.414 120.804 121.223 -0.008 0.000 2.056 14 L HA 0.039 4.379 4.340 -0.000 0.000 0.207 14 L C 2.344 179.206 176.870 -0.015 0.000 1.078 14 L CA 1.911 56.745 54.840 -0.009 0.000 0.749 14 L CB -1.237 40.818 42.059 -0.007 0.000 0.901 14 L HN 0.357 nan 8.230 nan 0.000 0.433 15 G N -1.477 107.313 108.800 -0.017 0.000 2.422 15 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.218 15 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.218 15 G C 1.827 176.709 174.900 -0.029 0.000 1.146 15 G CA 0.913 46.000 45.100 -0.022 0.000 0.769 15 G HN 0.561 nan 8.290 nan 0.000 0.547 16 C N 0.251 119.533 119.300 -0.031 0.000 2.446 16 C HA 0.104 4.564 4.460 -0.000 0.000 0.277 16 C C 2.861 177.830 174.990 -0.034 0.000 1.275 16 C CA 0.757 59.751 59.018 -0.040 0.000 1.727 16 C CB -1.041 26.675 27.740 -0.040 0.000 2.010 16 C HN 0.454 nan 8.230 nan 0.000 0.486 17 I N 0.906 121.463 120.570 -0.023 0.000 2.142 17 I HA -0.188 3.982 4.170 -0.000 0.000 0.240 17 I C 2.429 178.534 176.117 -0.020 0.000 1.078 17 I CA 1.947 63.236 61.300 -0.017 0.000 1.343 17 I CB -0.446 37.548 38.000 -0.010 0.000 1.046 17 I HN 0.323 nan 8.210 nan 0.000 0.405 18 I N 0.366 120.924 120.570 -0.020 0.000 2.163 18 I HA -0.299 3.871 4.170 -0.000 0.000 0.243 18 I C 2.498 178.599 176.117 -0.027 0.000 1.085 18 I CA 1.716 63.004 61.300 -0.020 0.000 1.347 18 I CB -0.763 37.226 38.000 -0.019 0.000 1.044 18 I HN 0.240 nan 8.210 nan 0.000 0.408 19 T N -0.508 114.026 114.554 -0.035 0.000 2.833 19 T HA -0.176 4.174 4.350 -0.000 0.000 0.269 19 T C 2.082 176.752 174.700 -0.050 0.000 1.054 19 T CA 1.659 63.732 62.100 -0.046 0.000 1.135 19 T CB -0.197 68.637 68.868 -0.056 0.000 0.869 19 T HN 0.327 nan 8.240 nan 0.000 0.466 20 S N 0.417 116.091 115.700 -0.043 0.000 2.355 20 S HA -0.034 4.436 4.470 -0.000 0.000 0.222 20 S C 1.866 176.449 174.600 -0.029 0.000 1.031 20 S CA 0.672 58.847 58.200 -0.040 0.000 0.993 20 S CB -0.294 62.889 63.200 -0.029 0.000 0.859 20 S HN 0.194 nan 8.310 nan 0.000 0.453 21 L N 1.337 122.546 121.223 -0.022 0.000 2.005 21 L HA 0.011 4.351 4.340 -0.000 0.000 0.207 21 L C 2.823 179.681 176.870 -0.020 0.000 1.072 21 L CA 1.974 56.804 54.840 -0.016 0.000 0.744 21 L CB -1.600 40.452 42.059 -0.012 0.000 0.895 21 L HN 0.248 nan 8.230 nan 0.000 0.433 22 T N -0.727 113.813 114.554 -0.024 0.000 2.720 22 T HA -0.098 4.252 4.350 -0.000 0.000 0.268 22 T C 1.462 176.143 174.700 -0.031 0.000 1.037 22 T CA 1.636 63.721 62.100 -0.026 0.000 1.144 22 T CB -0.629 68.223 68.868 -0.028 0.000 0.864 22 T HN 0.614 nan 8.240 nan 0.000 0.444 23 G N 1.317 110.092 108.800 -0.041 0.000 2.162 23 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.260 23 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.260 23 G C 0.253 175.117 174.900 -0.060 0.000 0.976 23 G CA 0.392 45.460 45.100 -0.053 0.000 0.655 23 G HN 0.641 nan 8.290 nan 0.000 0.533 24 R N 0.441 120.909 120.500 -0.053 0.000 2.360 24 R HA 0.507 4.847 4.340 -0.000 0.000 0.318 24 R C -1.743 174.522 176.300 -0.057 0.000 0.950 24 R CA -0.675 55.394 56.100 -0.053 0.000 0.837 24 R CB 0.869 31.146 30.300 -0.039 0.000 1.165 24 R HN 0.093 nan 8.270 nan 0.000 0.458 25 D N 3.411 123.771 120.400 -0.068 0.000 2.440 25 D HA 0.180 4.819 4.640 -0.000 0.000 0.239 25 D C -0.113 176.152 176.300 -0.059 0.000 1.084 25 D CA -0.499 53.459 54.000 -0.069 0.000 0.843 25 D CB 1.370 42.115 40.800 -0.092 0.000 1.097 25 D HN 0.335 nan 8.370 nan 0.000 0.531 26 K N 2.249 122.620 120.400 -0.047 0.000 2.404 26 K HA 0.146 4.466 4.320 -0.000 0.000 0.194 26 K C 0.243 176.821 176.600 -0.037 0.000 1.023 26 K CA -0.203 56.060 56.287 -0.039 0.000 1.094 26 K CB -0.325 32.157 32.500 -0.031 0.000 0.841 26 K HN 0.477 nan 8.250 nan 0.000 0.523 27 N N 2.159 120.834 118.700 -0.042 0.000 2.441 27 N HA -0.063 4.677 4.740 -0.000 0.000 0.251 27 N C 0.119 175.606 175.510 -0.038 0.000 1.242 27 N CA 0.036 53.063 53.050 -0.038 0.000 0.898 27 N CB 0.438 38.898 38.487 -0.043 0.000 1.100 27 N HN -0.029 nan 8.380 nan 0.000 0.443 28 Q N 1.498 121.281 119.800 -0.029 0.000 2.327 28 Q HA 0.257 4.597 4.340 -0.000 0.000 0.254 28 Q C -1.248 174.735 176.000 -0.029 0.000 0.952 28 Q CA -0.149 55.639 55.803 -0.025 0.000 0.884 28 Q CB 0.957 29.686 28.738 -0.015 0.000 1.224 28 Q HN 0.252 nan 8.270 nan 0.000 0.422 29 V N 4.179 124.074 119.914 -0.031 0.000 2.581 29 V HA 0.569 4.689 4.120 -0.000 0.000 0.303 29 V C -0.541 175.538 176.094 -0.025 0.000 1.041 29 V CA -0.532 61.747 62.300 -0.035 0.000 0.907 29 V CB 1.788 33.584 31.823 -0.046 0.000 0.994 29 V HN 0.925 nan 8.190 nan 0.000 0.442 30 E N 1.556 121.740 120.200 -0.027 0.000 2.392 30 E HA 0.680 5.030 4.350 -0.000 0.000 0.279 30 E C -0.253 176.322 176.600 -0.042 0.000 0.964 30 E CA -0.268 56.119 56.400 -0.022 0.000 0.777 30 E CB 2.428 32.125 29.700 -0.005 0.000 1.249 30 E HN 1.163 nan 8.360 nan 0.000 0.449 31 G N 1.176 109.948 108.800 -0.047 0.000 2.603 31 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.686 31 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.686 31 G C -0.222 174.648 174.900 -0.049 0.000 1.286 31 G CA -0.357 44.697 45.100 -0.075 0.000 0.871 31 G HN 0.511 nan 8.290 nan 0.000 0.568 32 E N -1.517 118.649 120.200 -0.056 0.000 2.340 32 E HA 0.370 4.720 4.350 -0.000 0.000 0.198 32 E C 0.922 177.521 176.600 -0.001 0.000 0.961 32 E CA 0.819 57.206 56.400 -0.021 0.000 0.905 32 E CB 0.886 30.569 29.700 -0.029 0.000 0.884 32 E HN 0.574 nan 8.360 nan 0.000 0.491 33 V N 2.035 121.933 119.914 -0.026 0.000 2.540 33 V HA 0.334 4.454 4.120 -0.000 0.000 0.302 33 V C -0.671 175.404 176.094 -0.032 0.000 1.035 33 V CA -0.981 61.315 62.300 -0.007 0.000 0.873 33 V CB 1.820 33.635 31.823 -0.012 0.000 0.992 33 V HN -0.005 nan 8.190 nan 0.000 0.428 34 Q N 3.789 123.575 119.800 -0.022 0.000 2.293 34 Q HA 0.584 4.924 4.340 -0.000 0.000 0.261 34 Q C -0.610 175.341 176.000 -0.081 0.000 0.960 34 Q CA -0.520 55.247 55.803 -0.059 0.000 0.882 34 Q CB 2.779 31.474 28.738 -0.073 0.000 1.275 34 Q HN 0.661 nan 8.270 nan 0.000 0.445 35 I N 1.864 122.374 120.570 -0.101 0.000 2.416 35 I HA 0.205 4.375 4.170 -0.000 0.000 0.288 35 I C 0.035 176.037 176.117 -0.191 0.000 1.051 35 I CA -0.414 60.809 61.300 -0.128 0.000 1.375 35 I CB 0.768 38.706 38.000 -0.103 0.000 1.407 35 I HN 0.121 nan 8.210 nan 0.000 0.516 36 V N 5.516 125.248 119.914 -0.304 0.000 2.769 36 V HA 0.529 4.649 4.120 -0.000 0.000 0.312 36 V C -0.262 175.518 176.094 -0.524 0.000 1.061 36 V CA -0.212 61.828 62.300 -0.433 0.000 0.931 36 V CB 2.471 33.974 31.823 -0.533 0.000 1.010 36 V HN 0.792 nan 8.190 nan 0.000 0.433 37 S N 1.382 116.862 115.700 -0.368 0.000 2.546 37 S HA 0.776 5.246 4.470 -0.000 0.000 0.274 37 S C -0.237 174.297 174.600 -0.111 0.000 1.121 37 S CA -0.459 57.608 58.200 -0.222 0.000 0.887 37 S CB 2.208 65.338 63.200 -0.117 0.000 1.094 37 S HN 1.031 nan 8.310 nan 0.000 0.474 38 T N -0.846 113.719 114.554 0.019 0.000 2.735 38 T HA 0.792 5.142 4.350 -0.000 0.000 0.262 38 T C 1.207 175.936 174.700 0.049 0.000 0.955 38 T CA -0.082 62.059 62.100 0.068 0.000 1.022 38 T CB 0.544 69.514 68.868 0.170 0.000 1.455 38 T HN 0.508 nan 8.240 nan 0.000 0.583 39 A N 0.381 123.231 122.820 0.050 0.000 1.930 39 A HA 0.117 4.437 4.320 -0.000 0.000 0.215 39 A C 2.439 180.052 177.584 0.048 0.000 1.176 39 A CA 1.837 53.895 52.037 0.036 0.000 0.632 39 A CB -1.603 17.413 19.000 0.027 0.000 0.819 39 A HN 0.995 nan 8.150 nan 0.000 0.445 40 T N -1.200 113.394 114.554 0.066 0.000 2.698 40 T HA 0.078 4.428 4.350 -0.000 0.000 0.260 40 T C 0.935 175.692 174.700 0.095 0.000 1.044 40 T CA 0.996 63.138 62.100 0.070 0.000 1.149 40 T CB -0.373 68.533 68.868 0.064 0.000 0.864 40 T HN 0.725 nan 8.240 nan 0.000 0.419 41 Q N -0.380 119.513 119.800 0.155 0.000 2.615 41 Q HA 0.634 4.974 4.340 -0.000 0.000 0.298 41 Q C -1.367 174.792 176.000 0.266 0.000 1.023 41 Q CA -1.159 54.767 55.803 0.205 0.000 0.768 41 Q CB 1.867 30.736 28.738 0.219 0.000 1.500 41 Q HN 0.098 nan 8.270 nan 0.000 0.441 42 T N 0.513 115.214 114.554 0.244 0.000 2.841 42 T HA 0.714 5.064 4.350 -0.000 0.000 0.285 42 T C -1.329 173.499 174.700 0.214 0.000 0.991 42 T CA -0.416 61.733 62.100 0.082 0.000 0.966 42 T CB 0.524 69.385 68.868 -0.011 0.000 0.962 42 T HN 0.517 nan 8.240 nan 0.000 0.438 43 F N 3.102 123.059 119.950 0.011 0.000 3.205 43 F HA 0.828 5.355 4.527 -0.000 0.000 0.336 43 F C -1.581 174.230 175.800 0.019 0.000 1.255 43 F CA -1.601 56.411 58.000 0.019 0.000 0.998 43 F CB 0.616 39.633 39.000 0.028 0.000 1.531 43 F HN 0.402 nan 8.300 nan 0.000 0.521 44 L N 0.797 122.123 121.223 0.173 0.000 2.323 44 L HA 0.905 5.245 4.340 -0.000 0.000 0.265 44 L C -0.825 176.144 176.870 0.165 0.000 1.012 44 L CA -1.358 53.531 54.840 0.081 0.000 0.820 44 L CB 1.884 44.003 42.059 0.100 0.000 1.334 44 L HN 0.915 nan 8.230 nan 0.000 0.427 45 A N 0.437 123.331 122.820 0.123 0.000 2.381 45 A HA 0.743 5.063 4.320 -0.000 0.000 0.299 45 A C -0.751 176.938 177.584 0.176 0.000 1.049 45 A CA -0.413 51.753 52.037 0.215 0.000 0.715 45 A CB 1.588 20.731 19.000 0.237 0.000 1.222 45 A HN 0.596 nan 8.150 nan 0.000 0.428 46 T N 1.354 116.044 114.554 0.227 0.000 2.794 46 T HA 0.416 4.766 4.350 -0.000 0.000 0.280 46 T C -0.278 174.570 174.700 0.247 0.000 0.987 46 T CA -0.222 61.991 62.100 0.190 0.000 0.993 46 T CB 0.730 69.698 68.868 0.166 0.000 0.939 46 T HN 0.665 nan 8.240 nan 0.000 0.449 47 C N 4.520 123.925 119.300 0.174 0.000 2.303 47 C HA 0.557 5.017 4.460 -0.000 0.000 0.341 47 C C 0.325 175.434 174.990 0.199 0.000 1.244 47 C CA -0.861 58.267 59.018 0.183 0.000 1.765 47 C CB -1.872 25.929 27.740 0.103 0.000 2.379 47 C HN 0.730 nan 8.230 nan 0.000 0.530 48 I N 4.080 124.836 120.570 0.309 0.000 2.447 48 I HA 0.310 4.480 4.170 -0.000 0.000 0.287 48 I C -0.348 175.931 176.117 0.270 0.000 1.023 48 I CA -0.281 61.170 61.300 0.251 0.000 1.083 48 I CB 1.279 39.413 38.000 0.224 0.000 1.245 48 I HN 0.578 nan 8.210 nan 0.000 0.434 49 N N 4.961 123.766 118.700 0.175 0.000 2.714 49 N HA -0.190 4.550 4.740 -0.000 0.000 0.253 49 N C 0.906 176.507 175.510 0.151 0.000 1.024 49 N CA 1.428 54.571 53.050 0.154 0.000 0.726 49 N CB -0.900 37.682 38.487 0.159 0.000 0.908 49 N HN 1.177 nan 8.380 nan 0.000 0.542 50 G N -2.975 105.896 108.800 0.120 0.000 2.168 50 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.263 50 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.263 50 G C -0.016 174.929 174.900 0.075 0.000 0.977 50 G CA 0.534 45.687 45.100 0.088 0.000 0.659 50 G HN 0.630 nan 8.290 nan 0.000 0.533 51 V N 0.071 120.038 119.914 0.088 0.000 2.588 51 V HA 0.558 4.678 4.120 -0.000 0.000 0.304 51 V C 0.509 176.553 176.094 -0.083 0.000 1.042 51 V CA -0.638 61.619 62.300 -0.072 0.000 0.877 51 V CB 1.824 33.508 31.823 -0.230 0.000 0.996 51 V HN 0.539 nan 8.190 nan 0.000 0.425 52 C N 6.214 125.483 119.300 -0.052 0.000 2.303 52 C HA 0.617 5.077 4.460 -0.000 0.000 0.341 52 C C -0.527 174.525 174.990 0.104 0.000 1.244 52 C CA -0.723 58.371 59.018 0.126 0.000 1.765 52 C CB -1.087 26.780 27.740 0.211 0.000 2.379 52 C HN 0.840 nan 8.230 nan 0.000 0.530 53 W N 4.062 125.482 121.300 0.200 0.000 2.639 53 W HA 0.662 5.322 4.660 0.000 0.000 0.347 53 W C 0.520 177.132 176.519 0.154 0.000 1.067 53 W CA -0.203 57.220 57.345 0.130 0.000 1.218 53 W CB 1.861 31.370 29.460 0.081 0.000 1.393 53 W HN 0.691 nan 8.180 nan 0.000 0.557 54 T N -0.107 114.670 114.554 0.371 0.000 2.711 54 T HA 0.348 4.698 4.350 -0.000 0.000 0.302 54 T C -1.698 173.096 174.700 0.158 0.000 1.373 54 T CA -0.639 61.636 62.100 0.293 0.000 1.000 54 T CB 0.970 70.092 68.868 0.424 0.000 1.483 54 T HN 0.146 nan 8.240 nan 0.000 0.499 55 V N 3.168 123.112 119.914 0.049 0.000 2.508 55 V HA 0.275 4.395 4.120 -0.000 0.000 0.281 55 V C 0.869 176.838 176.094 -0.208 0.000 1.041 55 V CA 0.019 62.212 62.300 -0.179 0.000 1.016 55 V CB 0.728 32.248 31.823 -0.504 0.000 0.984 55 V HN 0.915 nan 8.190 nan 0.000 0.478 56 Y N 6.088 126.274 120.300 -0.189 0.000 2.274 56 Y HA -0.233 4.317 4.550 -0.000 0.000 0.290 56 Y C 2.260 178.085 175.900 -0.124 0.000 1.145 56 Y CA 2.380 60.408 58.100 -0.119 0.000 1.203 56 Y CB -0.077 38.353 38.460 -0.049 0.000 0.984 56 Y HN 0.909 nan 8.280 nan 0.000 0.533 57 H N -2.587 116.469 119.070 -0.024 0.000 2.563 57 H HA 0.138 4.694 4.556 -0.000 0.000 0.272 57 H C 1.662 176.811 175.328 -0.298 0.000 1.005 57 H CA 0.847 56.822 56.048 -0.122 0.000 1.171 57 H CB -0.142 29.577 29.762 -0.072 0.000 1.351 57 H HN 0.470 nan 8.280 nan 0.000 0.602 58 G N 0.197 108.650 108.800 -0.578 0.000 2.828 58 G HA2 0.196 4.156 3.960 -0.000 0.000 0.201 58 G HA3 0.196 4.156 3.960 -0.000 0.000 0.201 58 G C 1.722 176.395 174.900 -0.377 0.000 1.102 58 G CA 0.378 44.940 45.100 -0.896 0.000 0.815 58 G HN 0.467 nan 8.290 nan 0.000 0.590 59 A N 0.001 122.745 122.820 -0.128 0.000 1.975 59 A HA 0.489 4.809 4.320 -0.000 0.000 0.215 59 A C 2.034 179.566 177.584 -0.088 0.000 1.170 59 A CA 1.643 53.779 52.037 0.163 0.000 0.656 59 A CB -0.784 18.384 19.000 0.280 0.000 0.821 59 A HN 1.738 nan 8.150 nan 0.000 0.449 60 G N -1.401 107.120 108.800 -0.465 0.000 2.556 60 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.283 60 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.283 60 G C 0.789 175.381 174.900 -0.512 0.000 1.177 60 G CA 0.947 45.611 45.100 -0.726 0.000 0.978 60 G HN 0.909 nan 8.290 nan 0.000 0.554 61 T N 1.566 116.012 114.554 -0.181 0.000 3.132 61 T HA 0.362 4.712 4.350 -0.000 0.000 0.274 61 T C 1.170 175.904 174.700 0.057 0.000 1.011 61 T CA 0.530 62.622 62.100 -0.014 0.000 0.899 61 T CB -0.223 68.683 68.868 0.065 0.000 1.089 61 T HN 0.581 nan 8.240 nan 0.000 0.543 62 R N 1.967 122.522 120.500 0.093 0.000 2.861 62 R HA 0.264 4.604 4.340 -0.000 0.000 0.268 62 R C 0.744 177.232 176.300 0.315 0.000 1.027 62 R CA 0.282 56.483 56.100 0.167 0.000 1.163 62 R CB 0.205 30.610 30.300 0.174 0.000 1.060 62 R HN 0.338 nan 8.270 nan 0.000 0.483 63 T N -1.207 113.482 114.554 0.224 0.000 2.881 63 T HA 0.484 4.834 4.350 -0.000 0.000 0.278 63 T C 0.317 175.027 174.700 0.017 0.000 0.982 63 T CA -0.842 61.394 62.100 0.227 0.000 0.989 63 T CB 1.052 69.969 68.868 0.082 0.000 1.058 63 T HN 0.457 nan 8.240 nan 0.000 0.529 64 I N 0.973 121.351 120.570 -0.321 0.000 2.404 64 I HA 0.576 4.746 4.170 -0.000 0.000 0.293 64 I C 0.239 176.137 176.117 -0.365 0.000 0.992 64 I CA -1.238 59.657 61.300 -0.675 0.000 1.149 64 I CB 1.180 38.281 38.000 -1.499 0.000 1.315 64 I HN 0.969 nan 8.210 nan 0.000 0.446 65 A N 5.773 128.421 122.820 -0.286 0.000 2.488 65 A HA 0.510 4.830 4.320 -0.000 0.000 0.249 65 A C 0.035 177.509 177.584 -0.182 0.000 1.083 65 A CA 0.241 52.167 52.037 -0.185 0.000 0.768 65 A CB 0.041 18.953 19.000 -0.147 0.000 1.017 65 A HN 0.800 nan 8.150 nan 0.000 0.496 66 S N 1.705 117.325 115.700 -0.133 0.000 2.732 66 S HA 0.727 5.197 4.470 -0.000 0.000 0.293 66 S C -2.631 171.922 174.600 -0.078 0.000 1.159 66 S CA -1.187 56.946 58.200 -0.111 0.000 0.847 66 S CB 1.343 64.479 63.200 -0.106 0.000 1.169 66 S HN 0.219 nan 8.310 nan 0.000 0.501 67 P HA 0.112 nan 4.420 nan 0.000 0.226 67 P C 0.176 177.452 177.300 -0.041 0.000 1.153 67 P CA 0.970 64.041 63.100 -0.048 0.000 0.777 67 P CB -0.021 31.654 31.700 -0.041 0.000 0.794 68 K N -0.495 119.879 120.400 -0.042 0.000 2.593 68 K HA 0.423 4.743 4.320 -0.000 0.000 0.208 68 K C 0.729 177.308 176.600 -0.035 0.000 1.051 68 K CA -0.012 56.254 56.287 -0.034 0.000 1.111 68 K CB 0.289 32.771 32.500 -0.030 0.000 0.849 68 K HN 0.080 nan 8.250 nan 0.000 0.479 69 G N 2.074 110.849 108.800 -0.042 0.000 2.627 69 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.214 69 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.214 69 G C -2.983 171.886 174.900 -0.052 0.000 1.331 69 G CA -1.223 43.852 45.100 -0.041 0.000 0.891 69 G HN -0.013 nan 8.290 nan 0.000 0.539 70 P HA 0.473 nan 4.420 nan 0.000 0.271 70 P C -0.272 177.008 177.300 -0.033 0.000 1.218 70 P CA -0.359 62.712 63.100 -0.048 0.000 0.780 70 P CB 1.333 33.019 31.700 -0.023 0.000 0.901 71 V N 4.904 124.794 119.914 -0.040 0.000 2.448 71 V HA 0.256 4.376 4.120 -0.000 0.000 0.295 71 V C 0.408 176.570 176.094 0.113 0.000 1.025 71 V CA -0.771 61.532 62.300 0.005 0.000 0.859 71 V CB 1.325 33.129 31.823 -0.031 0.000 0.988 71 V HN 0.410 nan 8.190 nan 0.000 0.431 72 I N 3.516 124.147 120.570 0.102 0.000 2.696 72 I HA 0.155 4.325 4.170 -0.000 0.000 0.284 72 I C 0.841 177.052 176.117 0.156 0.000 1.129 72 I CA 0.026 61.398 61.300 0.120 0.000 1.410 72 I CB 0.515 38.536 38.000 0.035 0.000 1.399 72 I HN 0.706 nan 8.210 nan 0.000 0.579 73 Q N 4.196 124.045 119.800 0.081 0.000 2.330 73 Q HA 0.075 4.415 4.340 -0.000 0.000 0.279 73 Q C 0.814 176.676 176.000 -0.230 0.000 1.024 73 Q CA 0.177 55.868 55.803 -0.186 0.000 0.900 73 Q CB 1.103 29.630 28.738 -0.350 0.000 1.221 73 Q HN 0.546 nan 8.270 nan 0.000 0.396 74 M N 1.342 120.717 119.600 -0.375 0.000 2.193 74 M HA -0.031 4.449 4.480 -0.000 0.000 0.265 74 M C -0.362 175.447 176.300 -0.818 0.000 1.071 74 M CA 1.366 56.290 55.300 -0.627 0.000 1.140 74 M CB 0.404 32.477 32.600 -0.879 0.000 1.369 74 M HN 0.522 nan 8.290 nan 0.000 0.423 75 Y N -0.943 119.214 120.300 -0.239 0.000 2.524 75 Y HA 0.490 5.040 4.550 -0.000 0.000 0.344 75 Y C -0.436 175.389 175.900 -0.125 0.000 1.012 75 Y CA -1.246 56.770 58.100 -0.140 0.000 1.068 75 Y CB 1.677 40.082 38.460 -0.092 0.000 1.249 75 Y HN -0.209 nan 8.280 nan 0.000 0.468 76 T N 2.050 116.679 114.554 0.125 0.000 3.172 76 T HA 0.274 4.624 4.350 -0.000 0.000 0.320 76 T C -1.609 173.120 174.700 0.049 0.000 1.085 76 T CA -0.986 61.161 62.100 0.080 0.000 1.052 76 T CB 1.058 69.960 68.868 0.057 0.000 1.107 76 T HN 0.526 nan 8.240 nan 0.000 0.458 77 N N 2.818 121.512 118.700 -0.009 0.000 2.640 77 N HA 0.212 4.952 4.740 -0.000 0.000 0.262 77 N C 0.808 176.161 175.510 -0.262 0.000 1.174 77 N CA -0.424 52.575 53.050 -0.086 0.000 0.791 77 N CB 1.062 39.544 38.487 -0.008 0.000 1.279 77 N HN 0.304 nan 8.380 nan 0.000 0.535 78 V N 1.508 121.152 119.914 -0.451 0.000 2.469 78 V HA -0.187 3.933 4.120 -0.000 0.000 0.251 78 V C 1.534 177.433 176.094 -0.325 0.000 1.064 78 V CA 1.666 63.557 62.300 -0.682 0.000 1.066 78 V CB -0.165 31.301 31.823 -0.596 0.000 0.667 78 V HN 0.560 nan 8.190 nan 0.000 0.461 79 D N -0.114 120.168 120.400 -0.197 0.000 2.117 79 D HA -0.151 4.489 4.640 -0.000 0.000 0.198 79 D C 2.146 178.388 176.300 -0.097 0.000 0.982 79 D CA 1.186 55.114 54.000 -0.121 0.000 0.828 79 D CB -0.127 40.619 40.800 -0.091 0.000 0.967 79 D HN 0.522 nan 8.370 nan 0.000 0.464 80 Q N 0.202 119.947 119.800 -0.092 0.000 2.403 80 Q HA -0.008 4.332 4.340 -0.000 0.000 0.203 80 Q C -0.366 175.606 176.000 -0.046 0.000 0.932 80 Q CA -0.047 55.714 55.803 -0.071 0.000 0.945 80 Q CB 0.497 29.192 28.738 -0.072 0.000 1.045 80 Q HN 0.055 nan 8.270 nan 0.000 0.511 81 D N 0.257 120.630 120.400 -0.044 0.000 2.746 81 D HA -0.164 4.476 4.640 -0.000 0.000 0.236 81 D C -1.375 174.975 176.300 0.083 0.000 1.129 81 D CA 0.644 54.669 54.000 0.042 0.000 0.691 81 D CB -1.077 39.771 40.800 0.079 0.000 1.077 81 D HN 0.206 nan 8.370 nan 0.000 0.432 82 L N -0.830 120.448 121.223 0.092 0.000 2.354 82 L HA 0.826 5.166 4.340 -0.000 0.000 0.264 82 L C 0.008 177.012 176.870 0.224 0.000 1.008 82 L CA -1.122 53.820 54.840 0.170 0.000 0.819 82 L CB 2.270 44.426 42.059 0.161 0.000 1.339 82 L HN 0.014 nan 8.230 nan 0.000 0.420 83 V N -1.394 118.639 119.914 0.198 0.000 3.048 83 V HA 1.023 5.143 4.120 -0.000 0.000 0.303 83 V C -0.802 175.155 176.094 -0.229 0.000 1.214 83 V CA -0.329 61.934 62.300 -0.063 0.000 0.984 83 V CB 1.776 33.414 31.823 -0.308 0.000 1.054 83 V HN 0.796 nan 8.190 nan 0.000 0.430 84 G N 2.747 111.228 108.800 -0.531 0.000 2.731 84 G HA2 0.660 4.620 3.960 -0.000 0.000 0.298 84 G HA3 0.660 4.620 3.960 -0.000 0.000 0.298 84 G C -1.505 173.034 174.900 -0.603 0.000 1.424 84 G CA -0.574 44.071 45.100 -0.759 0.000 1.029 84 G HN 0.769 nan 8.290 nan 0.000 0.518 85 W N 0.646 121.781 121.300 -0.274 0.000 2.736 85 W HA 0.433 5.093 4.660 -0.000 0.000 0.355 85 W C -2.417 173.975 176.519 -0.211 0.000 1.102 85 W CA -2.071 55.150 57.345 -0.207 0.000 1.164 85 W CB 1.913 31.297 29.460 -0.126 0.000 1.422 85 W HN 0.269 nan 8.180 nan 0.000 0.572 86 P HA 0.069 nan 4.420 nan 0.000 0.268 86 P C -0.230 177.091 177.300 0.035 0.000 1.204 86 P CA 0.288 63.396 63.100 0.013 0.000 0.768 86 P CB 0.412 32.111 31.700 -0.001 0.000 0.842 87 A N 5.763 128.597 122.820 0.024 0.000 2.546 87 A HA 0.230 4.550 4.320 -0.000 0.000 0.243 87 A C -1.896 175.688 177.584 0.001 0.000 1.063 87 A CA -0.709 51.344 52.037 0.027 0.000 0.757 87 A CB -1.323 17.700 19.000 0.039 0.000 0.991 87 A HN 0.429 nan 8.150 nan 0.000 0.503 88 P HA 0.126 nan 4.420 nan 0.000 0.266 88 P C -0.302 176.982 177.300 -0.027 0.000 1.195 88 P CA 0.046 63.120 63.100 -0.044 0.000 0.768 88 P CB 0.382 32.040 31.700 -0.069 0.000 0.838 89 Q N 1.657 121.440 119.800 -0.028 0.000 2.255 89 Q HA 0.347 4.687 4.340 -0.000 0.000 0.280 89 Q C 1.330 177.318 176.000 -0.020 0.000 1.068 89 Q CA 2.005 57.797 55.803 -0.019 0.000 0.911 89 Q CB -0.481 28.246 28.738 -0.020 0.000 1.157 89 Q HN 0.742 nan 8.270 nan 0.000 0.380 90 G N 1.693 110.486 108.800 -0.012 0.000 2.352 90 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.204 90 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.204 90 G C 0.151 175.044 174.900 -0.011 0.000 1.004 90 G CA 0.043 45.136 45.100 -0.012 0.000 0.648 90 G HN 0.932 nan 8.290 nan 0.000 0.491 91 S N 0.419 116.112 115.700 -0.012 0.000 2.600 91 S HA 0.736 5.206 4.470 -0.000 0.000 0.265 91 S C 0.177 174.778 174.600 0.001 0.000 1.325 91 S CA -0.016 58.179 58.200 -0.008 0.000 1.002 91 S CB 1.308 64.506 63.200 -0.004 0.000 0.921 91 S HN 0.659 nan 8.310 nan 0.000 0.554 92 R N 0.595 121.096 120.500 0.001 0.000 2.599 92 R HA 0.580 4.920 4.340 -0.000 0.000 0.295 92 R C -0.795 175.517 176.300 0.019 0.000 0.963 92 R CA -0.530 55.574 56.100 0.007 0.000 0.883 92 R CB 2.002 32.299 30.300 -0.006 0.000 1.171 92 R HN 0.607 nan 8.270 nan 0.000 0.450 93 S N 2.198 117.918 115.700 0.033 0.000 2.617 93 S HA 0.444 4.914 4.470 -0.000 0.000 0.283 93 S C 0.156 174.778 174.600 0.037 0.000 1.189 93 S CA -0.721 57.511 58.200 0.055 0.000 1.036 93 S CB 0.824 64.072 63.200 0.080 0.000 1.014 93 S HN 0.300 nan 8.310 nan 0.000 0.522 94 L N 1.730 122.981 121.223 0.046 0.000 2.448 94 L HA 0.545 4.885 4.340 -0.000 0.000 0.258 94 L C 0.547 177.451 176.870 0.056 0.000 1.104 94 L CA -0.605 54.242 54.840 0.012 0.000 0.800 94 L CB 1.007 43.072 42.059 0.010 0.000 1.241 94 L HN 0.671 nan 8.230 nan 0.000 0.472 95 T N -1.889 112.709 114.554 0.074 0.000 2.887 95 T HA 0.511 4.861 4.350 -0.000 0.000 0.288 95 T C -2.723 172.100 174.700 0.204 0.000 1.021 95 T CA -2.283 59.916 62.100 0.164 0.000 1.000 95 T CB 1.675 70.683 68.868 0.235 0.000 1.034 95 T HN 0.171 nan 8.240 nan 0.000 0.467 96 P HA 0.167 nan 4.420 nan 0.000 0.267 96 P C 0.118 177.466 177.300 0.080 0.000 1.200 96 P CA -0.579 62.569 63.100 0.080 0.000 0.772 96 P CB 0.260 31.979 31.700 0.031 0.000 0.855 97 C N 3.301 122.639 119.300 0.064 0.000 2.662 97 C HA 0.310 4.770 4.460 -0.000 0.000 0.420 97 C C 0.734 175.696 174.990 -0.047 0.000 1.314 97 C CA 0.630 59.657 59.018 0.014 0.000 1.963 97 C CB -1.161 26.601 27.740 0.036 0.000 2.686 97 C HN 0.735 nan 8.230 nan 0.000 0.609 98 T N 1.432 115.921 114.554 -0.108 0.000 3.839 98 T HA 0.339 4.689 4.350 -0.000 0.000 0.230 98 T C 0.031 174.686 174.700 -0.076 0.000 1.095 98 T CA -0.037 62.011 62.100 -0.086 0.000 1.470 98 T CB -0.633 68.171 68.868 -0.107 0.000 0.881 98 T HN 1.137 nan 8.240 nan 0.000 0.637 99 C N -2.087 117.185 119.300 -0.046 0.000 4.405 99 C HA 0.680 5.140 4.460 -0.000 0.000 0.362 99 C C 1.788 176.771 174.990 -0.012 0.000 1.885 99 C CA -0.045 58.955 59.018 -0.030 0.000 1.776 99 C CB -0.660 27.062 27.740 -0.029 0.000 2.989 99 C HN 1.247 nan 8.230 nan 0.000 0.612 100 G N 2.712 111.508 108.800 -0.008 0.000 2.341 100 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.292 100 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.292 100 G C -0.025 174.876 174.900 0.002 0.000 1.021 100 G CA 0.712 45.812 45.100 0.001 0.000 0.905 100 G HN 0.980 nan 8.290 nan 0.000 0.508 101 S N -0.174 115.528 115.700 0.002 0.000 2.562 101 S HA 0.399 4.869 4.470 -0.000 0.000 0.281 101 S C 1.571 176.162 174.600 -0.016 0.000 1.333 101 S CA 0.189 58.390 58.200 0.000 0.000 1.052 101 S CB 1.448 64.656 63.200 0.014 0.000 0.884 101 S HN 1.086 nan 8.310 nan 0.000 0.506 102 S N 0.278 115.965 115.700 -0.021 0.000 2.548 102 S HA 0.085 4.555 4.470 -0.000 0.000 0.215 102 S C -0.250 174.302 174.600 -0.080 0.000 0.976 102 S CA -0.262 57.919 58.200 -0.031 0.000 0.908 102 S CB -0.058 63.133 63.200 -0.015 0.000 0.781 102 S HN 0.608 nan 8.310 nan 0.000 0.519 103 D N 2.388 122.726 120.400 -0.103 0.000 2.396 103 D HA 0.512 5.152 4.640 -0.000 0.000 0.225 103 D C -0.327 175.749 176.300 -0.373 0.000 1.121 103 D CA -0.090 53.779 54.000 -0.218 0.000 0.853 103 D CB 1.171 41.892 40.800 -0.132 0.000 1.043 103 D HN 0.316 nan 8.370 nan 0.000 0.500 104 L N 1.475 122.397 121.223 -0.502 0.000 2.313 104 L HA 0.552 4.892 4.340 -0.000 0.000 0.268 104 L C -0.828 175.542 176.870 -0.833 0.000 1.010 104 L CA -1.157 53.379 54.840 -0.506 0.000 0.814 104 L CB 1.115 42.971 42.059 -0.338 0.000 1.304 104 L HN 0.211 nan 8.230 nan 0.000 0.441 105 Y N 1.216 121.469 120.300 -0.078 0.000 2.331 105 Y HA 0.418 4.968 4.550 -0.000 0.000 0.326 105 Y C -0.561 175.293 175.900 -0.078 0.000 1.020 105 Y CA -0.678 57.385 58.100 -0.061 0.000 1.136 105 Y CB 1.868 40.305 38.460 -0.038 0.000 1.157 105 Y HN 0.260 nan 8.280 nan 0.000 0.444 106 L N 4.725 125.958 121.223 0.017 0.000 2.290 106 L HA 0.635 4.975 4.340 -0.000 0.000 0.284 106 L C -0.925 175.943 176.870 -0.004 0.000 1.078 106 L CA -0.482 54.333 54.840 -0.042 0.000 0.815 106 L CB 0.764 42.733 42.059 -0.151 0.000 1.162 106 L HN 0.413 nan 8.230 nan 0.000 0.435 107 V N 4.752 124.664 119.914 -0.004 0.000 2.406 107 V HA 0.431 4.551 4.120 -0.000 0.000 0.272 107 V C 0.717 176.796 176.094 -0.026 0.000 1.043 107 V CA -0.180 62.121 62.300 0.002 0.000 0.915 107 V CB 0.916 32.740 31.823 0.001 0.000 0.988 107 V HN 0.959 nan 8.190 nan 0.000 0.466 108 T N 2.162 116.694 114.554 -0.036 0.000 2.881 108 T HA 0.304 4.654 4.350 -0.000 0.000 0.278 108 T C 1.127 175.747 174.700 -0.132 0.000 0.982 108 T CA -0.644 61.393 62.100 -0.105 0.000 0.989 108 T CB 1.223 69.990 68.868 -0.168 0.000 1.058 108 T HN 0.526 nan 8.240 nan 0.000 0.529 109 R N -0.234 120.114 120.500 -0.254 0.000 2.200 109 R HA -0.133 4.207 4.340 -0.000 0.000 0.234 109 R C 0.807 176.866 176.300 -0.402 0.000 1.127 109 R CA 1.495 57.393 56.100 -0.337 0.000 0.989 109 R CB -0.543 29.495 30.300 -0.437 0.000 0.869 109 R HN 0.836 nan 8.270 nan 0.000 0.459 110 H N -1.091 117.942 119.070 -0.063 0.000 2.519 110 H HA 0.339 4.895 4.556 -0.000 0.000 0.289 110 H C 0.642 175.983 175.328 0.021 0.000 1.040 110 H CA 0.471 56.512 56.048 -0.011 0.000 1.165 110 H CB 0.800 30.565 29.762 0.005 0.000 1.462 110 H HN 0.310 nan 8.280 nan 0.000 0.555 111 A N 0.544 123.397 122.820 0.056 0.000 2.905 111 A HA -0.212 4.108 4.320 -0.000 0.000 0.260 111 A C -0.446 177.191 177.584 0.088 0.000 1.398 111 A CA 0.750 52.820 52.037 0.056 0.000 0.840 111 A CB -1.934 17.108 19.000 0.069 0.000 1.059 111 A HN 0.425 nan 8.150 nan 0.000 0.647 112 D N -0.520 119.951 120.400 0.119 0.000 2.163 112 D HA 0.505 5.145 4.640 -0.000 0.000 0.248 112 D C 0.138 176.504 176.300 0.110 0.000 1.035 112 D CA 0.540 54.628 54.000 0.147 0.000 0.872 112 D CB 1.943 42.907 40.800 0.274 0.000 1.183 112 D HN 0.885 nan 8.370 nan 0.000 0.445 113 V N 2.753 122.722 119.914 0.092 0.000 2.378 113 V HA 0.559 4.679 4.120 -0.000 0.000 0.288 113 V C -0.398 175.768 176.094 0.121 0.000 1.016 113 V CA -0.675 61.677 62.300 0.087 0.000 0.840 113 V CB 0.696 32.548 31.823 0.049 0.000 0.994 113 V HN 0.480 nan 8.190 nan 0.000 0.431 114 I N 5.110 125.756 120.570 0.126 0.000 2.441 114 I HA 0.749 4.919 4.170 -0.000 0.000 0.295 114 I C -2.601 173.583 176.117 0.111 0.000 0.994 114 I CA -2.576 58.794 61.300 0.117 0.000 1.144 114 I CB 2.371 40.429 38.000 0.096 0.000 1.314 114 I HN 0.400 nan 8.210 nan 0.000 0.445 115 P HA 0.165 nan 4.420 nan 0.000 0.275 115 P C -0.653 176.579 177.300 -0.113 0.000 1.227 115 P CA -0.039 63.041 63.100 -0.034 0.000 0.781 115 P CB 1.829 33.557 31.700 0.046 0.000 0.906 116 V N 1.389 121.171 119.914 -0.221 0.000 2.841 116 V HA 0.720 4.840 4.120 -0.000 0.000 0.310 116 V C -0.788 175.201 176.094 -0.175 0.000 1.090 116 V CA -1.231 60.981 62.300 -0.147 0.000 0.930 116 V CB 2.374 34.127 31.823 -0.116 0.000 1.014 116 V HN 0.351 nan 8.190 nan 0.000 0.425 117 R N 3.012 123.456 120.500 -0.093 0.000 2.229 117 R HA 0.538 4.878 4.340 -0.000 0.000 0.332 117 R C -0.108 176.179 176.300 -0.022 0.000 0.989 117 R CA -0.747 55.309 56.100 -0.074 0.000 0.842 117 R CB 0.799 31.072 30.300 -0.044 0.000 1.119 117 R HN 0.975 nan 8.270 nan 0.000 0.456 118 R N 3.056 123.545 120.500 -0.020 0.000 2.473 118 R HA 0.009 4.349 4.340 -0.000 0.000 0.315 118 R C 0.072 176.407 176.300 0.058 0.000 0.972 118 R CA 0.512 56.645 56.100 0.056 0.000 1.047 118 R CB 0.374 30.704 30.300 0.050 0.000 0.932 118 R HN 0.554 nan 8.270 nan 0.000 0.411 119 R N 2.329 122.878 120.500 0.082 0.000 2.195 119 R HA 0.382 4.722 4.340 -0.000 0.000 0.197 119 R C 0.286 176.611 176.300 0.041 0.000 0.990 119 R CA 0.929 57.058 56.100 0.049 0.000 1.048 119 R CB 0.780 31.106 30.300 0.044 0.000 0.997 119 R HN 0.786 nan 8.270 nan 0.000 0.502 120 G N -0.790 108.042 108.800 0.053 0.000 2.708 120 G HA2 0.201 4.161 3.960 -0.000 0.000 0.289 120 G HA3 0.201 4.161 3.960 -0.000 0.000 0.289 120 G C -0.724 174.182 174.900 0.010 0.000 1.416 120 G CA -0.216 44.891 45.100 0.013 0.000 0.829 120 G HN 0.134 nan 8.290 nan 0.000 0.480 121 D N -1.507 118.872 120.400 -0.035 0.000 2.354 121 D HA -0.092 4.548 4.640 -0.000 0.000 0.216 121 D C 1.614 177.753 176.300 -0.268 0.000 0.970 121 D CA 1.712 55.679 54.000 -0.054 0.000 0.905 121 D CB 0.195 40.960 40.800 -0.059 0.000 0.903 121 D HN 0.419 nan 8.370 nan 0.000 0.508 122 S N -2.194 113.252 115.700 -0.424 0.000 2.960 122 S HA 0.312 4.782 4.470 -0.000 0.000 0.256 122 S C 0.325 174.463 174.600 -0.770 0.000 1.017 122 S CA -0.897 56.750 58.200 -0.922 0.000 1.144 122 S CB 0.544 63.437 63.200 -0.513 0.000 1.109 122 S HN -0.037 nan 8.310 nan 0.000 0.638 123 R N 0.429 120.789 120.500 -0.234 0.000 2.771 123 R HA 0.826 5.166 4.340 -0.000 0.000 0.274 123 R C -0.500 175.985 176.300 0.308 0.000 0.987 123 R CA -0.203 55.949 56.100 0.087 0.000 0.908 123 R CB 1.719 32.034 30.300 0.025 0.000 1.213 123 R HN 0.332 nan 8.270 nan 0.000 0.468 124 G N -0.069 108.893 108.800 0.270 0.000 2.742 124 G HA2 0.434 4.394 3.960 -0.000 0.000 0.296 124 G HA3 0.434 4.394 3.960 -0.000 0.000 0.296 124 G C -1.329 173.629 174.900 0.098 0.000 1.436 124 G CA -0.333 44.868 45.100 0.168 0.000 0.928 124 G HN 0.342 nan 8.290 nan 0.000 0.520 125 S N 0.306 116.033 115.700 0.045 0.000 2.489 125 S HA 0.501 4.971 4.470 -0.000 0.000 0.291 125 S C 0.181 174.784 174.600 0.006 0.000 1.151 125 S CA -0.561 57.657 58.200 0.030 0.000 1.082 125 S CB 1.349 64.561 63.200 0.020 0.000 1.019 125 S HN 0.483 nan 8.310 nan 0.000 0.492 126 L N 3.731 124.961 121.223 0.012 0.000 2.361 126 L HA 0.198 4.538 4.340 -0.000 0.000 0.278 126 L C 1.216 178.083 176.870 -0.005 0.000 1.113 126 L CA -0.270 54.569 54.840 -0.002 0.000 0.849 126 L CB 0.256 42.321 42.059 0.009 0.000 1.155 126 L HN 0.703 nan 8.230 nan 0.000 0.452 127 L N 1.733 122.948 121.223 -0.014 0.000 2.275 127 L HA -0.048 4.292 4.340 -0.000 0.000 0.215 127 L C 0.486 177.352 176.870 -0.006 0.000 1.119 127 L CA 0.852 55.686 54.840 -0.009 0.000 0.790 127 L CB -0.240 41.814 42.059 -0.009 0.000 0.919 127 L HN 0.570 nan 8.230 nan 0.000 0.443 128 S N -0.433 115.262 115.700 -0.008 0.000 2.664 128 S HA 0.387 4.857 4.470 -0.000 0.000 0.262 128 S C -2.304 172.284 174.600 -0.021 0.000 1.229 128 S CA -0.997 57.193 58.200 -0.018 0.000 1.151 128 S CB 1.510 64.695 63.200 -0.026 0.000 1.054 128 S HN -0.110 nan 8.310 nan 0.000 0.483 129 P HA 0.166 nan 4.420 nan 0.000 0.266 129 P C -0.138 177.148 177.300 -0.023 0.000 1.193 129 P CA -0.070 63.028 63.100 -0.003 0.000 0.770 129 P CB 0.538 32.239 31.700 0.003 0.000 0.836 130 R N 2.344 122.845 120.500 0.000 0.000 2.836 130 R HA 0.516 4.856 4.340 -0.000 0.000 0.269 130 R C -2.744 173.585 176.300 0.048 0.000 1.010 130 R CA -2.252 53.836 56.100 -0.020 0.000 0.930 130 R CB 1.029 31.318 30.300 -0.019 0.000 1.218 130 R HN 0.225 nan 8.270 nan 0.000 0.473 131 P HA 0.116 nan 4.420 nan 0.000 0.275 131 P C 0.915 178.302 177.300 0.146 0.000 1.228 131 P CA -0.342 62.810 63.100 0.085 0.000 0.786 131 P CB 0.525 32.270 31.700 0.074 0.000 0.927 132 I N 3.196 123.840 120.570 0.123 0.000 2.194 132 I HA -0.321 3.849 4.170 -0.000 0.000 0.246 132 I C 1.948 178.163 176.117 0.162 0.000 1.093 132 I CA 2.296 63.681 61.300 0.141 0.000 1.355 132 I CB -0.847 37.217 38.000 0.107 0.000 1.046 132 I HN 0.391 nan 8.210 nan 0.000 0.413 133 S N -0.434 115.354 115.700 0.147 0.000 2.402 133 S HA -0.339 4.131 4.470 -0.000 0.000 0.233 133 S C 2.200 176.917 174.600 0.196 0.000 1.030 133 S CA 1.592 59.881 58.200 0.148 0.000 1.003 133 S CB -1.465 61.808 63.200 0.121 0.000 0.813 133 S HN 0.656 nan 8.310 nan 0.000 0.477 134 Y N 1.482 121.840 120.300 0.097 0.000 2.293 134 Y HA 0.138 4.688 4.550 -0.000 0.000 0.291 134 Y C 1.763 177.771 175.900 0.180 0.000 1.137 134 Y CA 0.876 59.046 58.100 0.117 0.000 1.202 134 Y CB -0.278 38.218 38.460 0.058 0.000 0.990 134 Y HN 0.244 nan 8.280 nan 0.000 0.537 135 L N 0.687 121.966 121.223 0.094 0.000 2.558 135 L HA 0.101 4.441 4.340 -0.000 0.000 0.225 135 L C 0.522 177.481 176.870 0.147 0.000 1.128 135 L CA 0.582 55.451 54.840 0.047 0.000 0.868 135 L CB -0.701 41.456 42.059 0.163 0.000 1.006 135 L HN -0.048 nan 8.230 nan 0.000 0.454 136 K N -0.366 120.115 120.400 0.134 0.000 2.412 136 K HA 0.349 4.669 4.320 -0.000 0.000 0.281 136 K C 1.179 177.838 176.600 0.098 0.000 1.027 136 K CA 0.733 57.102 56.287 0.136 0.000 0.989 136 K CB 0.132 32.705 32.500 0.121 0.000 0.935 136 K HN 0.231 nan 8.250 nan 0.000 0.475 137 G N 1.490 110.368 108.800 0.131 0.000 2.194 137 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.236 137 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.236 137 G C 0.792 175.759 174.900 0.112 0.000 0.987 137 G CA 0.312 45.475 45.100 0.106 0.000 0.635 137 G HN 0.547 nan 8.290 nan 0.000 0.520 138 S N 0.537 116.339 115.700 0.170 0.000 2.575 138 S HA 0.359 4.829 4.470 -0.000 0.000 0.215 138 S C 1.220 176.083 174.600 0.438 0.000 0.966 138 S CA 0.550 58.887 58.200 0.228 0.000 0.911 138 S CB 0.309 63.584 63.200 0.125 0.000 0.780 138 S HN 0.565 nan 8.310 nan 0.000 0.514 139 S N 1.201 117.108 115.700 0.345 0.000 2.546 139 S HA 0.384 4.854 4.470 -0.000 0.000 0.290 139 S C 1.411 176.141 174.600 0.217 0.000 1.290 139 S CA 0.656 58.951 58.200 0.158 0.000 1.069 139 S CB 0.570 63.772 63.200 0.004 0.000 0.846 139 S HN 0.693 nan 8.310 nan 0.000 0.495 140 G N 2.496 111.402 108.800 0.177 0.000 2.213 140 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.236 140 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.236 140 G C 0.426 175.453 174.900 0.211 0.000 0.991 140 G CA -0.194 45.028 45.100 0.204 0.000 0.629 140 G HN 1.109 nan 8.290 nan 0.000 0.517 141 G N 0.873 109.811 108.800 0.230 0.000 2.606 141 G HA2 0.563 4.523 3.960 -0.000 0.000 0.252 141 G HA3 0.563 4.523 3.960 -0.000 0.000 0.252 141 G C -1.873 173.114 174.900 0.145 0.000 1.206 141 G CA -0.134 45.064 45.100 0.164 0.000 0.861 141 G HN 0.362 nan 8.290 nan 0.000 0.561 142 P HA 0.359 nan 4.420 nan 0.000 0.286 142 P C -1.010 176.297 177.300 0.012 0.000 1.261 142 P CA -0.589 62.542 63.100 0.052 0.000 0.821 142 P CB 1.869 33.591 31.700 0.036 0.000 1.013 143 L N 3.039 124.239 121.223 -0.038 0.000 2.298 143 L HA 0.340 4.680 4.340 -0.000 0.000 0.284 143 L C -0.050 176.770 176.870 -0.085 0.000 1.013 143 L CA -0.601 54.164 54.840 -0.125 0.000 0.824 143 L CB 1.021 42.873 42.059 -0.343 0.000 1.221 143 L HN 0.212 nan 8.230 nan 0.000 0.418 144 L N 2.962 124.177 121.223 -0.012 0.000 2.344 144 L HA 0.577 4.917 4.340 -0.000 0.000 0.272 144 L C 0.225 177.157 176.870 0.103 0.000 1.035 144 L CA -0.553 54.318 54.840 0.051 0.000 0.807 144 L CB 1.509 43.615 42.059 0.080 0.000 1.237 144 L HN 0.745 nan 8.230 nan 0.000 0.442 145 C N 0.521 119.894 119.300 0.121 0.000 2.345 145 C HA 0.552 5.012 4.460 -0.000 0.000 0.369 145 C C -1.232 173.907 174.990 0.247 0.000 1.273 145 C CA -1.388 57.714 59.018 0.141 0.000 2.310 145 C CB 0.708 28.506 27.740 0.096 0.000 2.219 145 C HN 0.752 nan 8.230 nan 0.000 0.587 146 P HA -0.005 nan 4.420 nan 0.000 0.221 146 P C 1.249 178.614 177.300 0.109 0.000 1.145 146 P CA 2.359 65.588 63.100 0.216 0.000 0.795 146 P CB -0.113 31.700 31.700 0.188 0.000 0.775 147 A N -1.082 121.829 122.820 0.151 0.000 2.218 147 A HA 0.437 4.757 4.320 -0.000 0.000 0.209 147 A C 1.598 179.277 177.584 0.158 0.000 1.168 147 A CA 0.763 52.914 52.037 0.190 0.000 0.804 147 A CB -1.046 18.121 19.000 0.278 0.000 0.834 147 A HN 0.233 nan 8.150 nan 0.000 0.482 148 G N -0.810 108.043 108.800 0.089 0.000 2.142 148 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.225 148 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.225 148 G C -0.149 174.624 174.900 -0.212 0.000 1.015 148 G CA 0.157 45.218 45.100 -0.065 0.000 0.716 148 G HN 0.703 nan 8.290 nan 0.000 0.508 149 H N -0.196 118.888 119.070 0.022 0.000 2.529 149 H HA 0.633 5.189 4.556 -0.000 0.000 0.348 149 H C 0.626 175.958 175.328 0.008 0.000 1.152 149 H CA -0.126 55.931 56.048 0.016 0.000 1.202 149 H CB 1.898 31.668 29.762 0.014 0.000 1.562 149 H HN 0.506 nan 8.280 nan 0.000 0.515 150 A N 2.396 125.274 122.820 0.097 0.000 2.492 150 A HA 0.187 4.507 4.320 -0.000 0.000 0.254 150 A C 0.935 178.536 177.584 0.029 0.000 1.091 150 A CA -0.233 51.829 52.037 0.043 0.000 0.768 150 A CB 0.063 19.080 19.000 0.029 0.000 1.028 150 A HN 0.548 nan 8.150 nan 0.000 0.498 151 V N 2.604 122.508 119.914 -0.017 0.000 3.085 151 V HA 0.402 4.522 4.120 -0.000 0.000 0.245 151 V C 1.294 177.383 176.094 -0.008 0.000 1.114 151 V CA 1.346 63.627 62.300 -0.032 0.000 1.108 151 V CB -0.164 31.593 31.823 -0.111 0.000 0.798 151 V HN 1.209 nan 8.190 nan 0.000 0.471 152 G N -0.594 108.172 108.800 -0.057 0.000 2.550 152 G HA2 0.563 4.523 3.960 -0.000 0.000 0.293 152 G HA3 0.563 4.523 3.960 -0.000 0.000 0.293 152 G C -2.511 172.430 174.900 0.069 0.000 1.402 152 G CA -0.508 44.650 45.100 0.095 0.000 0.784 152 G HN -0.087 nan 8.290 nan 0.000 0.482 153 L N 0.427 121.756 121.223 0.176 0.000 2.356 153 L HA 0.575 4.915 4.340 -0.000 0.000 0.277 153 L C -0.429 176.610 176.870 0.282 0.000 0.996 153 L CA -0.921 54.020 54.840 0.169 0.000 0.822 153 L CB 1.484 43.606 42.059 0.105 0.000 1.256 153 L HN 0.524 nan 8.230 nan 0.000 0.413 154 F N 3.817 123.838 119.950 0.118 0.000 2.571 154 F HA 0.117 4.644 4.527 -0.000 0.000 0.384 154 F C 1.269 177.158 175.800 0.149 0.000 1.058 154 F CA 0.642 58.728 58.000 0.144 0.000 1.200 154 F CB 0.339 39.397 39.000 0.097 0.000 1.077 154 F HN 0.649 nan 8.300 nan 0.000 0.558 155 R N 3.825 124.130 120.500 -0.324 0.000 2.119 155 R HA 0.584 4.924 4.340 -0.000 0.000 0.202 155 R C -0.608 175.373 176.300 -0.531 0.000 1.114 155 R CA 0.709 56.624 56.100 -0.308 0.000 1.089 155 R CB 0.294 30.559 30.300 -0.059 0.000 1.000 155 R HN 0.671 nan 8.270 nan 0.000 0.487 156 A N 0.220 122.711 122.820 -0.548 0.000 2.587 156 A HA 0.734 5.054 4.320 -0.000 0.000 0.293 156 A C -1.591 175.984 177.584 -0.015 0.000 1.087 156 A CA -0.493 51.341 52.037 -0.339 0.000 0.692 156 A CB 1.574 20.475 19.000 -0.165 0.000 1.291 156 A HN 0.333 nan 8.150 nan 0.000 0.407 157 A N 0.208 123.111 122.820 0.138 0.000 2.310 157 A HA 0.629 4.949 4.320 -0.000 0.000 0.299 157 A C -0.475 177.197 177.584 0.147 0.000 1.147 157 A CA -0.372 51.837 52.037 0.288 0.000 0.818 157 A CB 0.576 19.759 19.000 0.305 0.000 1.096 157 A HN 1.402 nan 8.150 nan 0.000 0.495 158 V N 2.506 122.506 119.914 0.143 0.000 2.277 158 V HA 0.348 4.468 4.120 -0.000 0.000 0.269 158 V C 0.119 176.259 176.094 0.077 0.000 1.036 158 V CA -0.498 61.854 62.300 0.087 0.000 0.821 158 V CB -0.749 31.122 31.823 0.079 0.000 1.052 158 V HN 1.081 nan 8.190 nan 0.000 0.462 159 C N 2.053 121.391 119.300 0.064 0.000 2.913 159 C HA 1.052 5.512 4.460 -0.000 0.000 0.322 159 C C 0.165 175.178 174.990 0.039 0.000 1.292 159 C CA -0.493 58.559 59.018 0.057 0.000 1.649 159 C CB 1.662 29.444 27.740 0.069 0.000 2.139 159 C HN 0.796 nan 8.230 nan 0.000 0.475 160 T N -1.494 113.081 114.554 0.035 0.000 2.993 160 T HA 0.654 5.004 4.350 -0.000 0.000 0.312 160 T C -0.150 174.566 174.700 0.026 0.000 1.115 160 T CA -0.547 61.569 62.100 0.026 0.000 1.027 160 T CB 1.191 70.072 68.868 0.021 0.000 1.116 160 T HN 1.071 nan 8.240 nan 0.000 0.464 161 R N 0.839 121.352 120.500 0.022 0.000 3.758 161 R HA -0.202 4.138 4.340 -0.000 0.000 0.299 161 R C 1.249 177.564 176.300 0.026 0.000 1.182 161 R CA 1.249 57.361 56.100 0.021 0.000 0.809 161 R CB -2.398 27.912 30.300 0.017 0.000 1.249 161 R HN 2.278 nan 8.270 nan 0.000 0.497 162 G N -1.670 107.150 108.800 0.033 0.000 2.143 162 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.248 162 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.248 162 G C -0.010 174.919 174.900 0.048 0.000 0.991 162 G CA 0.159 45.284 45.100 0.041 0.000 0.689 162 G HN 0.314 nan 8.290 nan 0.000 0.522 163 V N 0.495 120.436 119.914 0.045 0.000 2.483 163 V HA 0.774 4.894 4.120 -0.000 0.000 0.297 163 V C 0.579 176.706 176.094 0.056 0.000 1.027 163 V CA -0.511 61.817 62.300 0.047 0.000 0.855 163 V CB 1.634 33.475 31.823 0.031 0.000 0.995 163 V HN 1.142 nan 8.190 nan 0.000 0.424 164 A N 4.416 127.280 122.820 0.073 0.000 2.404 164 A HA 0.489 4.809 4.320 -0.000 0.000 0.273 164 A C 0.802 178.424 177.584 0.064 0.000 1.144 164 A CA -0.140 51.949 52.037 0.086 0.000 0.806 164 A CB 0.198 19.271 19.000 0.121 0.000 1.080 164 A HN 0.942 nan 8.150 nan 0.000 0.509 165 K N 1.398 121.834 120.400 0.059 0.000 2.367 165 K HA 0.436 4.756 4.320 -0.000 0.000 0.195 165 K C 0.438 177.068 176.600 0.050 0.000 1.060 165 K CA 0.891 57.205 56.287 0.044 0.000 1.022 165 K CB 0.738 33.259 32.500 0.035 0.000 0.894 165 K HN 0.765 nan 8.250 nan 0.000 0.540 166 A N 0.788 123.652 122.820 0.073 0.000 2.583 166 A HA 0.686 5.006 4.320 -0.000 0.000 0.289 166 A C -1.418 176.254 177.584 0.146 0.000 1.151 166 A CA -0.721 51.370 52.037 0.090 0.000 0.695 166 A CB 1.426 20.474 19.000 0.080 0.000 1.290 166 A HN -0.043 nan 8.150 nan 0.000 0.419 167 V N -1.648 118.382 119.914 0.193 0.000 3.007 167 V HA 0.803 4.923 4.120 -0.000 0.000 0.311 167 V C -1.271 175.027 176.094 0.340 0.000 1.120 167 V CA -0.629 61.875 62.300 0.339 0.000 0.980 167 V CB 1.806 33.843 31.823 0.356 0.000 1.033 167 V HN 0.951 nan 8.190 nan 0.000 0.429 168 D N 2.383 122.979 120.400 0.327 0.000 2.308 168 D HA 0.713 5.353 4.640 -0.000 0.000 0.242 168 D C -0.699 175.740 176.300 0.232 0.000 1.059 168 D CA -0.293 53.799 54.000 0.153 0.000 0.830 168 D CB 1.447 42.262 40.800 0.025 0.000 1.161 168 D HN 0.700 nan 8.370 nan 0.000 0.494 169 F N 1.653 121.653 119.950 0.082 0.000 2.640 169 F HA 0.639 5.166 4.527 -0.000 0.000 0.324 169 F C -1.061 174.747 175.800 0.014 0.000 1.077 169 F CA -1.359 56.687 58.000 0.076 0.000 0.965 169 F CB 0.909 39.985 39.000 0.127 0.000 1.351 169 F HN 0.101 nan 8.300 nan 0.000 0.487 170 I N 3.971 124.647 120.570 0.177 0.000 2.291 170 I HA 0.291 4.461 4.170 -0.000 0.000 0.290 170 I C -2.234 173.967 176.117 0.141 0.000 1.050 170 I CA -2.104 59.212 61.300 0.027 0.000 1.245 170 I CB 1.100 39.096 38.000 -0.007 0.000 1.405 170 I HN 0.325 nan 8.210 nan 0.000 0.478 171 P HA 0.018 nan 4.420 nan 0.000 0.271 171 P C 1.119 178.420 177.300 0.002 0.000 1.218 171 P CA -0.125 63.075 63.100 0.166 0.000 0.780 171 P CB 1.499 33.249 31.700 0.082 0.000 0.901 172 V N 2.361 122.269 119.914 -0.010 0.000 2.546 172 V HA -0.263 3.857 4.120 -0.000 0.000 0.254 172 V C 2.242 178.251 176.094 -0.143 0.000 1.076 172 V CA 2.101 64.332 62.300 -0.116 0.000 1.087 172 V CB -1.431 30.348 31.823 -0.073 0.000 0.674 172 V HN 0.529 nan 8.190 nan 0.000 0.470 173 E N 0.610 120.759 120.200 -0.084 0.000 2.160 173 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 173 E C 1.933 178.462 176.600 -0.119 0.000 0.991 173 E CA 1.338 57.688 56.400 -0.084 0.000 0.810 173 E CB -0.455 29.213 29.700 -0.053 0.000 0.742 173 E HN 0.636 nan 8.360 nan 0.000 0.466 174 N N -0.338 118.277 118.700 -0.142 0.000 2.459 174 N HA -0.058 4.682 4.740 -0.000 0.000 0.181 174 N C 1.114 176.475 175.510 -0.248 0.000 1.046 174 N CA 0.410 53.364 53.050 -0.161 0.000 0.904 174 N CB -0.012 38.387 38.487 -0.146 0.000 0.964 174 N HN 0.079 nan 8.380 nan 0.000 0.444 175 L N 1.350 122.349 121.223 -0.372 0.000 2.044 175 L HA -0.060 4.280 4.340 -0.000 0.000 0.205 175 L C 2.118 178.782 176.870 -0.343 0.000 1.075 175 L CA 1.396 55.848 54.840 -0.646 0.000 0.747 175 L CB -0.629 40.891 42.059 -0.898 0.000 0.903 175 L HN 0.136 nan 8.230 nan 0.000 0.435 176 E N -0.816 119.257 120.200 -0.212 0.000 2.058 176 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 176 E C 2.046 178.589 176.600 -0.097 0.000 0.997 176 E CA 1.947 58.278 56.400 -0.114 0.000 0.801 176 E CB -0.970 28.684 29.700 -0.076 0.000 0.746 176 E HN 0.442 nan 8.360 nan 0.000 0.450 177 T N 1.440 115.935 114.554 -0.097 0.000 2.665 177 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 177 T C 2.042 176.709 174.700 -0.055 0.000 1.035 177 T CA 2.115 64.174 62.100 -0.067 0.000 1.151 177 T CB -0.513 68.312 68.868 -0.070 0.000 0.862 177 T HN 0.225 nan 8.240 nan 0.000 0.438 178 T N 2.165 116.673 114.554 -0.076 0.000 2.788 178 T HA 0.030 4.380 4.350 -0.000 0.000 0.268 178 T C 2.027 176.711 174.700 -0.026 0.000 1.044 178 T CA 0.959 63.049 62.100 -0.017 0.000 1.139 178 T CB -0.305 68.580 68.868 0.029 0.000 0.867 178 T HN 0.338 nan 8.240 nan 0.000 0.454 179 M N 0.643 120.138 119.600 -0.175 0.000 2.229 179 M HA -0.004 4.476 4.480 -0.000 0.000 0.264 179 M C 1.741 178.065 176.300 0.040 0.000 1.063 179 M CA 1.361 56.482 55.300 -0.298 0.000 1.114 179 M CB -0.337 32.070 32.600 -0.322 0.000 1.387 179 M HN 0.058 nan 8.290 nan 0.000 0.420 180 R N 0.212 120.723 120.500 0.019 0.000 2.404 180 R HA 0.155 4.495 4.340 -0.000 0.000 0.236 180 R C -0.259 176.074 176.300 0.054 0.000 1.044 180 R CA -0.130 55.997 56.100 0.045 0.000 1.133 180 R CB -0.085 30.225 30.300 0.018 0.000 1.142 180 R HN 0.170 nan 8.270 nan 0.000 0.512 181 S N 0.000 115.751 115.700 0.085 0.000 2.498 181 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 181 S CA 0.000 58.244 58.200 0.073 0.000 1.107 181 S CB 0.000 63.229 63.200 0.049 0.000 0.593 181 S HN 0.000 nan 8.310 nan 0.000 0.517