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 2g6x_1_C DATA FIRST_RESID 2 DATA SEQUENCE PAMEIECRIT GTLNGVEFEL VGGGEGTPEQ GRMTNKMKST KGALTFSPYL DATA SEQUENCE LSHVMXXXFY HFGTYPSGYE NPFLHAINNG GYTNTRIEKY EDGGVLHVSF DATA SEQUENCE SYRYEAGRVI GDFKVMGTGF PEDSVIFTDK IIRSNATVEH LHPMGDNDLD DATA SEQUENCE GSFTRTFSLR DGGYYSSVVD SHMHFKSAIH PSILQNGGPM FAFRRVEEDH DATA SEQUENCE SNTELGIVEY QHAFKTPD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.348 177.300 0.081 0.000 1.155 2 P CA 0.000 63.136 63.100 0.059 0.000 0.800 2 P CB 0.000 31.736 31.700 0.060 0.000 0.726 3 A N 1.255 124.117 122.820 0.069 0.000 2.258 3 A HA 0.737 5.059 4.320 0.002 0.000 0.316 3 A C 0.142 177.777 177.584 0.085 0.000 1.279 3 A CA -0.462 51.619 52.037 0.074 0.000 0.876 3 A CB 0.556 19.570 19.000 0.023 0.000 1.170 3 A HN 0.178 nan 8.150 nan 0.000 0.520 4 M N 1.797 121.495 119.600 0.163 0.000 2.242 4 M HA 0.146 4.627 4.480 0.002 0.000 0.344 4 M C 0.452 176.794 176.300 0.071 0.000 1.140 4 M CA 0.384 55.777 55.300 0.155 0.000 1.160 4 M CB 0.637 33.409 32.600 0.286 0.000 1.491 4 M HN 0.749 nan 8.290 nan 0.000 0.459 5 E N 2.176 122.397 120.200 0.035 0.000 2.366 5 E HA 0.357 4.708 4.350 0.002 0.000 0.266 5 E C -1.108 175.467 176.600 -0.041 0.000 1.051 5 E CA -0.061 56.325 56.400 -0.024 0.000 0.884 5 E CB 0.982 30.674 29.700 -0.012 0.000 1.006 5 E HN 0.463 nan 8.360 nan 0.000 0.417 6 I N 2.402 122.891 120.570 -0.136 0.000 2.436 6 I HA 0.228 4.399 4.170 0.002 0.000 0.289 6 I C -0.350 175.679 176.117 -0.146 0.000 1.010 6 I CA -0.346 60.818 61.300 -0.226 0.000 1.098 6 I CB 1.672 39.360 38.000 -0.520 0.000 1.266 6 I HN 0.398 nan 8.210 nan 0.000 0.434 7 E N 4.577 124.733 120.200 -0.073 0.000 2.227 7 E HA 0.595 4.946 4.350 0.002 0.000 0.268 7 E C -1.578 175.035 176.600 0.022 0.000 0.907 7 E CA -0.671 55.711 56.400 -0.031 0.000 0.786 7 E CB 2.826 32.515 29.700 -0.019 0.000 1.191 7 E HN 0.504 nan 8.360 nan 0.000 0.411 8 C N 2.861 122.159 119.300 -0.003 0.000 2.642 8 C HA 0.541 5.002 4.460 0.002 0.000 0.344 8 C C -1.209 173.717 174.990 -0.107 0.000 1.110 8 C CA -0.511 58.486 59.018 -0.035 0.000 1.298 8 C CB 0.757 28.580 27.740 0.138 0.000 1.827 8 C HN 0.894 nan 8.230 nan 0.000 0.467 9 R N 4.841 125.207 120.500 -0.224 0.000 2.670 9 R HA 0.852 5.193 4.340 0.002 0.000 0.289 9 R C -1.579 174.593 176.300 -0.213 0.000 0.965 9 R CA -0.564 55.438 56.100 -0.164 0.000 0.899 9 R CB 1.162 31.383 30.300 -0.132 0.000 1.173 9 R HN 0.789 nan 8.270 nan 0.000 0.456 10 I N 3.452 123.981 120.570 -0.068 0.000 2.447 10 I HA 0.295 4.466 4.170 0.002 0.000 0.287 10 I C -0.509 175.601 176.117 -0.012 0.000 1.023 10 I CA -0.615 60.695 61.300 0.017 0.000 1.083 10 I CB 2.314 40.420 38.000 0.176 0.000 1.245 10 I HN 0.723 nan 8.210 nan 0.000 0.434 11 T N 1.808 116.295 114.554 -0.111 0.000 2.863 11 T HA 0.949 5.300 4.350 0.002 0.000 0.285 11 T C -0.237 174.187 174.700 -0.459 0.000 1.009 11 T CA -0.754 61.193 62.100 -0.255 0.000 0.989 11 T CB 2.368 71.124 68.868 -0.186 0.000 1.004 11 T HN 0.893 nan 8.240 nan 0.000 0.455 12 G N 0.909 109.176 108.800 -0.888 0.000 2.427 12 G HA2 0.641 4.602 3.960 0.002 0.000 0.306 12 G HA3 0.641 4.602 3.960 0.002 0.000 0.306 12 G C -0.946 173.452 174.900 -0.837 0.000 1.280 12 G CA -0.233 44.361 45.100 -0.845 0.000 0.837 12 G HN 1.376 nan 8.290 nan 0.000 0.482 13 T N -2.320 112.037 114.554 -0.328 0.000 2.909 13 T HA 0.727 5.078 4.350 0.002 0.000 0.299 13 T C -1.345 173.509 174.700 0.256 0.000 1.073 13 T CA -0.627 61.479 62.100 0.010 0.000 0.999 13 T CB 2.128 71.005 68.868 0.014 0.000 1.098 13 T HN 1.053 nan 8.240 nan 0.000 0.477 14 L N 2.739 124.144 121.223 0.303 0.000 2.406 14 L HA 0.527 4.868 4.340 0.002 0.000 0.270 14 L C -0.505 176.456 176.870 0.153 0.000 0.982 14 L CA -0.223 54.684 54.840 0.111 0.000 0.843 14 L CB 0.946 42.816 42.059 -0.315 0.000 1.225 14 L HN 0.840 nan 8.230 nan 0.000 0.412 15 N N 4.123 122.924 118.700 0.168 0.000 2.714 15 N HA -0.220 4.521 4.740 0.002 0.000 0.252 15 N C 0.864 176.436 175.510 0.104 0.000 1.014 15 N CA 1.466 54.610 53.050 0.158 0.000 0.735 15 N CB -0.961 37.640 38.487 0.190 0.000 0.924 15 N HN 1.130 nan 8.380 nan 0.000 0.540 16 G N -3.374 105.483 108.800 0.094 0.000 2.308 16 G HA2 -0.299 3.662 3.960 0.002 0.000 0.221 16 G HA3 -0.299 3.662 3.960 0.002 0.000 0.221 16 G C -0.053 174.894 174.900 0.077 0.000 1.032 16 G CA -0.004 45.136 45.100 0.065 0.000 0.623 16 G HN 0.517 nan 8.290 nan 0.000 0.506 17 V N 2.450 122.439 119.914 0.125 0.000 2.432 17 V HA 0.427 4.549 4.120 0.002 0.000 0.271 17 V C 0.553 176.775 176.094 0.214 0.000 1.046 17 V CA -0.263 62.128 62.300 0.152 0.000 0.945 17 V CB 1.306 33.237 31.823 0.180 0.000 0.992 17 V HN 0.430 nan 8.190 nan 0.000 0.471 18 E N 4.752 125.027 120.200 0.124 0.000 2.338 18 E HA 0.470 4.821 4.350 0.002 0.000 0.272 18 E C -0.720 175.981 176.600 0.167 0.000 1.029 18 E CA -0.073 56.361 56.400 0.057 0.000 0.872 18 E CB 0.835 30.531 29.700 -0.006 0.000 1.015 18 E HN 0.617 nan 8.360 nan 0.000 0.417 19 F N 0.024 120.022 119.950 0.079 0.000 2.588 19 F HA 0.650 5.179 4.527 0.003 0.000 0.314 19 F C -0.748 175.079 175.800 0.045 0.000 1.069 19 F CA -1.084 56.962 58.000 0.078 0.000 0.931 19 F CB 1.575 40.672 39.000 0.160 0.000 1.260 19 F HN 0.287 nan 8.300 nan 0.000 0.465 20 E N 2.763 123.089 120.200 0.210 0.000 2.321 20 E HA 0.592 4.944 4.350 0.002 0.000 0.281 20 E C -2.372 174.300 176.600 0.120 0.000 0.910 20 E CA -0.722 55.734 56.400 0.092 0.000 0.770 20 E CB 2.329 32.029 29.700 0.000 0.000 1.225 20 E HN 0.819 nan 8.360 nan 0.000 0.417 21 L N 3.352 124.640 121.223 0.110 0.000 2.381 21 L HA 0.660 5.001 4.340 0.002 0.000 0.268 21 L C -0.692 176.196 176.870 0.029 0.000 0.997 21 L CA -0.970 53.913 54.840 0.072 0.000 0.818 21 L CB 1.966 44.082 42.059 0.095 0.000 1.310 21 L HN 0.428 nan 8.230 nan 0.000 0.416 22 V N -1.085 118.836 119.914 0.013 0.000 2.841 22 V HA 1.114 5.235 4.120 0.002 0.000 0.310 22 V C -0.175 175.919 176.094 0.000 0.000 1.090 22 V CA 0.182 62.478 62.300 -0.006 0.000 0.930 22 V CB 1.205 33.018 31.823 -0.017 0.000 1.014 22 V HN 0.970 nan 8.190 nan 0.000 0.425 23 G N 1.257 110.055 108.800 -0.004 0.000 2.498 23 G HA2 0.852 4.813 3.960 0.002 0.000 0.181 23 G HA3 0.852 4.813 3.960 0.002 0.000 0.181 23 G C -0.174 174.720 174.900 -0.010 0.000 1.169 23 G CA 0.224 45.323 45.100 -0.002 0.000 0.992 23 G HN 2.259 nan 8.290 nan 0.000 0.490 24 G N -2.548 106.243 108.800 -0.014 0.000 2.317 24 G HA2 0.786 4.747 3.960 0.002 0.000 0.293 24 G HA3 0.786 4.747 3.960 0.002 0.000 0.293 24 G C -0.102 174.754 174.900 -0.074 0.000 1.287 24 G CA 1.171 46.240 45.100 -0.051 0.000 0.850 24 G HN 2.345 nan 8.290 nan 0.000 0.515 25 G N -1.174 107.550 108.800 -0.126 0.000 2.485 25 G HA2 0.735 4.697 3.960 0.002 0.000 0.182 25 G HA3 0.735 4.697 3.960 0.002 0.000 0.182 25 G C -1.317 173.466 174.900 -0.196 0.000 1.172 25 G CA 0.694 45.707 45.100 -0.145 0.000 0.996 25 G HN 1.491 nan 8.290 nan 0.000 0.496 26 E N -1.645 118.396 120.200 -0.264 0.000 2.423 26 E HA 0.641 4.992 4.350 0.002 0.000 0.280 26 E C -0.562 175.751 176.600 -0.478 0.000 1.030 26 E CA -0.836 55.393 56.400 -0.286 0.000 0.812 26 E CB 1.885 31.491 29.700 -0.157 0.000 1.313 26 E HN 1.452 nan 8.360 nan 0.000 0.456 27 G N -0.158 108.318 108.800 -0.540 0.000 2.698 27 G HA2 0.520 4.481 3.960 0.002 0.000 0.293 27 G HA3 0.520 4.481 3.960 0.002 0.000 0.293 27 G C -1.540 173.289 174.900 -0.118 0.000 1.437 27 G CA -0.354 44.337 45.100 -0.682 0.000 0.852 27 G HN 0.498 nan 8.290 nan 0.000 0.499 28 T N 0.826 115.406 114.554 0.043 0.000 2.864 28 T HA 0.590 4.941 4.350 0.002 0.000 0.310 28 T C -1.726 173.142 174.700 0.280 0.000 1.040 28 T CA -1.667 60.545 62.100 0.187 0.000 0.977 28 T CB 2.000 70.924 68.868 0.094 0.000 0.976 28 T HN 0.098 nan 8.240 nan 0.000 0.459 29 P HA -0.082 nan 4.420 nan 0.000 0.215 29 P C 1.012 178.437 177.300 0.208 0.000 1.153 29 P CA 1.119 64.385 63.100 0.275 0.000 0.853 29 P CB 0.232 32.024 31.700 0.154 0.000 0.788 30 E N -0.515 119.788 120.200 0.171 0.000 2.265 30 E HA -0.163 4.189 4.350 0.002 0.000 0.196 30 E C 1.897 178.600 176.600 0.170 0.000 0.996 30 E CA 1.033 57.523 56.400 0.150 0.000 0.832 30 E CB -0.782 28.987 29.700 0.116 0.000 0.756 30 E HN 0.460 nan 8.360 nan 0.000 0.491 31 Q N -0.701 119.204 119.800 0.176 0.000 2.408 31 Q HA 0.150 4.491 4.340 0.002 0.000 0.205 31 Q C 0.736 176.892 176.000 0.259 0.000 0.919 31 Q CA 0.353 56.279 55.803 0.206 0.000 0.932 31 Q CB 0.582 29.414 28.738 0.158 0.000 1.058 31 Q HN 0.348 nan 8.270 nan 0.000 0.517 32 G N 2.533 111.454 108.800 0.202 0.000 2.341 32 G HA2 -0.322 3.639 3.960 0.002 0.000 0.292 32 G HA3 -0.322 3.639 3.960 0.002 0.000 0.292 32 G C -0.159 174.724 174.900 -0.028 0.000 1.021 32 G CA 0.634 45.797 45.100 0.106 0.000 0.905 32 G HN 0.219 nan 8.290 nan 0.000 0.508 33 R N -0.560 119.905 120.500 -0.058 0.000 2.670 33 R HA 0.799 5.141 4.340 0.002 0.000 0.289 33 R C 0.194 176.325 176.300 -0.282 0.000 0.965 33 R CA -0.801 55.090 56.100 -0.348 0.000 0.899 33 R CB 0.909 30.972 30.300 -0.396 0.000 1.173 33 R HN 0.530 nan 8.270 nan 0.000 0.456 34 M N 0.179 119.569 119.600 -0.350 0.000 2.622 34 M HA 0.488 4.970 4.480 0.002 0.000 0.276 34 M C -0.969 175.162 176.300 -0.282 0.000 1.265 34 M CA -0.877 54.178 55.300 -0.407 0.000 0.850 34 M CB 2.246 34.509 32.600 -0.562 0.000 1.720 34 M HN 0.546 nan 8.290 nan 0.000 0.465 35 T N -1.470 112.919 114.554 -0.274 0.000 2.907 35 T HA 0.690 5.041 4.350 0.002 0.000 0.292 35 T C -1.222 173.399 174.700 -0.133 0.000 1.043 35 T CA -0.639 61.367 62.100 -0.155 0.000 1.003 35 T CB 1.847 70.644 68.868 -0.119 0.000 1.084 35 T HN 0.952 nan 8.240 nan 0.000 0.483 36 N N 0.793 119.468 118.700 -0.041 0.000 2.493 36 N HA 0.299 5.041 4.740 0.002 0.000 0.279 36 N C -1.755 173.776 175.510 0.035 0.000 1.082 36 N CA -0.678 52.370 53.050 -0.004 0.000 0.963 36 N CB 1.504 40.040 38.487 0.080 0.000 1.627 36 N HN 0.577 nan 8.380 nan 0.000 0.499 37 K N 3.265 123.676 120.400 0.019 0.000 2.345 37 K HA 0.576 4.897 4.320 0.002 0.000 0.255 37 K C -0.960 175.659 176.600 0.032 0.000 0.934 37 K CA -0.432 55.874 56.287 0.033 0.000 0.801 37 K CB 2.369 34.877 32.500 0.013 0.000 1.137 37 K HN 0.432 nan 8.250 nan 0.000 0.424 38 M N 1.663 121.287 119.600 0.039 0.000 2.531 38 M HA 0.393 4.874 4.480 0.002 0.000 0.286 38 M C -1.228 175.079 176.300 0.011 0.000 1.232 38 M CA -0.819 54.499 55.300 0.030 0.000 0.877 38 M CB 2.989 35.621 32.600 0.053 0.000 1.726 38 M HN 0.348 nan 8.290 nan 0.000 0.463 39 K N 0.648 121.051 120.400 0.004 0.000 2.378 39 K HA 0.496 4.817 4.320 0.002 0.000 0.252 39 K C -0.683 175.914 176.600 -0.005 0.000 0.931 39 K CA -0.415 55.867 56.287 -0.009 0.000 0.794 39 K CB 2.192 34.687 32.500 -0.008 0.000 1.181 39 K HN 0.692 nan 8.250 nan 0.000 0.425 40 S N 1.225 116.914 115.700 -0.019 0.000 2.558 40 S HA -0.034 4.437 4.470 0.002 0.000 0.288 40 S C 0.986 175.588 174.600 0.003 0.000 1.318 40 S CA 0.417 58.615 58.200 -0.003 0.000 1.056 40 S CB 0.446 63.627 63.200 -0.031 0.000 0.853 40 S HN 0.717 nan 8.310 nan 0.000 0.505 41 T N 1.249 115.814 114.554 0.017 0.000 3.105 41 T HA 0.362 4.714 4.350 0.002 0.000 0.253 41 T C 0.505 175.211 174.700 0.010 0.000 1.047 41 T CA -0.159 61.946 62.100 0.008 0.000 0.944 41 T CB -0.172 68.699 68.868 0.005 0.000 1.016 41 T HN 0.669 nan 8.240 nan 0.000 0.544 42 K N 1.073 121.483 120.400 0.016 0.000 2.706 42 K HA 0.509 4.831 4.320 0.002 0.000 0.203 42 K C 0.849 177.452 176.600 0.004 0.000 1.102 42 K CA -0.239 56.058 56.287 0.018 0.000 1.058 42 K CB 0.926 33.452 32.500 0.042 0.000 0.779 42 K HN 0.453 nan 8.250 nan 0.000 0.483 43 G N 1.600 110.395 108.800 -0.009 0.000 2.693 43 G HA2 -0.246 3.716 3.960 0.002 0.000 0.226 43 G HA3 -0.246 3.716 3.960 0.002 0.000 0.226 43 G C -0.196 174.680 174.900 -0.040 0.000 1.354 43 G CA -0.611 44.477 45.100 -0.021 0.000 0.873 43 G HN 0.378 nan 8.290 nan 0.000 0.562 44 A N -0.535 122.254 122.820 -0.052 0.000 2.531 44 A HA 0.509 4.831 4.320 0.002 0.000 0.236 44 A C 1.084 178.596 177.584 -0.120 0.000 1.062 44 A CA 0.485 52.470 52.037 -0.086 0.000 0.760 44 A CB -0.092 18.865 19.000 -0.072 0.000 0.995 44 A HN 1.288 nan 8.150 nan 0.000 0.501 45 L N 1.635 122.726 121.223 -0.221 0.000 2.439 45 L HA 0.147 4.488 4.340 0.002 0.000 0.269 45 L C 1.632 178.327 176.870 -0.292 0.000 1.179 45 L CA 0.272 54.886 54.840 -0.376 0.000 0.828 45 L CB 0.700 42.286 42.059 -0.787 0.000 1.106 45 L HN 0.948 nan 8.230 nan 0.000 0.467 46 T N -1.484 112.954 114.554 -0.193 0.000 3.219 46 T HA 0.239 4.590 4.350 0.002 0.000 0.249 46 T C -0.174 174.633 174.700 0.178 0.000 1.099 46 T CA -0.242 61.866 62.100 0.013 0.000 0.988 46 T CB -0.654 68.282 68.868 0.113 0.000 0.999 46 T HN 0.401 nan 8.240 nan 0.000 0.550 47 F N -1.953 117.986 119.950 -0.018 0.000 2.686 47 F HA 0.745 5.274 4.527 0.002 0.000 0.311 47 F C -0.268 175.433 175.800 -0.165 0.000 1.128 47 F CA -1.921 56.030 58.000 -0.082 0.000 0.946 47 F CB 1.124 39.990 39.000 -0.224 0.000 1.336 47 F HN -0.190 nan 8.300 nan 0.000 0.457 48 S N 2.787 118.460 115.700 -0.045 0.000 2.626 48 S HA 0.119 4.590 4.470 0.002 0.000 0.303 48 S C -1.250 173.292 174.600 -0.097 0.000 1.256 48 S CA -0.708 57.466 58.200 -0.044 0.000 1.069 48 S CB 0.392 63.566 63.200 -0.044 0.000 0.807 48 S HN 0.574 nan 8.310 nan 0.000 0.500 49 P HA -0.094 nan 4.420 nan 0.000 0.222 49 P C 0.614 177.737 177.300 -0.294 0.000 1.147 49 P CA 1.202 64.054 63.100 -0.412 0.000 0.790 49 P CB -0.105 31.229 31.700 -0.610 0.000 0.780 50 Y N -0.570 119.767 120.300 0.062 0.000 2.403 50 Y HA -0.100 4.451 4.550 0.002 0.000 0.291 50 Y C 2.349 178.482 175.900 0.387 0.000 1.143 50 Y CA 0.406 58.696 58.100 0.316 0.000 1.257 50 Y CB -0.982 37.669 38.460 0.318 0.000 0.984 50 Y HN -0.103 nan 8.280 nan 0.000 0.550 51 L N -0.365 121.048 121.223 0.316 0.000 2.141 51 L HA -0.112 4.229 4.340 0.002 0.000 0.209 51 L C 1.546 178.685 176.870 0.449 0.000 1.094 51 L CA 1.658 56.681 54.840 0.304 0.000 0.763 51 L CB -0.389 41.711 42.059 0.068 0.000 0.908 51 L HN 0.220 nan 8.230 nan 0.000 0.437 52 L N -1.717 119.699 121.223 0.321 0.000 2.592 52 L HA 0.062 4.403 4.340 0.002 0.000 0.227 52 L C 2.148 179.248 176.870 0.383 0.000 1.127 52 L CA 0.034 55.059 54.840 0.308 0.000 0.884 52 L CB -0.373 41.769 42.059 0.139 0.000 1.065 52 L HN 0.108 nan 8.230 nan 0.000 0.457 53 S N -0.007 115.976 115.700 0.473 0.000 2.359 53 S HA -0.245 4.227 4.470 0.002 0.000 0.224 53 S C 1.707 176.584 174.600 0.462 0.000 1.035 53 S CA 1.989 60.463 58.200 0.457 0.000 1.018 53 S CB -0.452 63.025 63.200 0.462 0.000 0.876 53 S HN 0.736 nan 8.310 nan 0.000 0.448 54 H N -0.472 118.777 119.070 0.298 0.000 2.547 54 H HA 0.356 4.914 4.556 0.003 0.000 0.266 54 H C 1.236 176.767 175.328 0.338 0.000 0.988 54 H CA 0.254 56.469 56.048 0.277 0.000 1.147 54 H CB -0.029 29.889 29.762 0.260 0.000 1.365 54 H HN 0.191 nan 8.280 nan 0.000 0.589 55 V N 0.454 120.497 119.914 0.215 0.000 2.949 55 V HA 0.007 4.128 4.120 0.002 0.000 0.245 55 V C 1.448 177.809 176.094 0.445 0.000 1.086 55 V CA 0.432 62.887 62.300 0.259 0.000 1.097 55 V CB -0.062 31.852 31.823 0.153 0.000 0.762 55 V HN 0.332 nan 8.190 nan 0.000 0.470 61 Y N -0.485 119.735 120.300 -0.133 0.000 2.483 61 Y HA -0.149 4.402 4.550 0.003 0.000 0.291 61 Y C 2.153 177.951 175.900 -0.170 0.000 1.143 61 Y CA 1.109 58.981 58.100 -0.379 0.000 1.289 61 Y CB -1.072 36.627 38.460 -1.268 0.000 0.983 61 Y HN 0.540 nan 8.280 nan 0.000 0.556 62 H N -1.840 117.265 119.070 0.058 0.000 2.431 62 H HA -0.183 4.374 4.556 0.002 0.000 0.297 62 H C 0.627 175.811 175.328 -0.240 0.000 1.115 62 H CA 1.376 57.333 56.048 -0.151 0.000 1.277 62 H CB -0.867 28.629 29.762 -0.442 0.000 1.372 62 H HN 0.186 nan 8.280 nan 0.000 0.516 63 F N 1.031 121.167 119.950 0.311 0.000 2.980 63 F HA 0.411 4.939 4.527 0.002 0.000 0.299 63 F C 1.108 176.987 175.800 0.132 0.000 1.211 63 F CA -0.259 57.853 58.000 0.187 0.000 1.328 63 F CB 0.343 39.424 39.000 0.134 0.000 1.154 63 F HN 0.094 nan 8.300 nan 0.000 0.528 64 G N -0.146 108.813 108.800 0.265 0.000 2.542 64 G HA2 0.491 4.452 3.960 0.002 0.000 0.311 64 G HA3 0.491 4.452 3.960 0.002 0.000 0.311 64 G C -0.473 174.595 174.900 0.280 0.000 1.298 64 G CA -0.746 44.484 45.100 0.215 0.000 0.973 64 G HN 0.114 nan 8.290 nan 0.000 0.487 65 T N -1.031 113.659 114.554 0.226 0.000 2.904 65 T HA 0.598 4.949 4.350 0.002 0.000 0.290 65 T C -0.777 174.058 174.700 0.227 0.000 1.018 65 T CA -0.241 62.027 62.100 0.281 0.000 1.075 65 T CB 1.205 70.274 68.868 0.335 0.000 0.986 65 T HN 0.330 nan 8.240 nan 0.000 0.523 66 Y N 1.442 121.818 120.300 0.126 0.000 2.499 66 Y HA 0.523 5.075 4.550 0.002 0.000 0.347 66 Y C -1.972 173.997 175.900 0.116 0.000 0.987 66 Y CA -2.204 55.951 58.100 0.093 0.000 1.044 66 Y CB 1.905 40.396 38.460 0.052 0.000 1.245 66 Y HN 0.622 nan 8.280 nan 0.000 0.461 67 P HA 0.119 nan 4.420 nan 0.000 0.273 67 P C -0.662 176.819 177.300 0.303 0.000 1.250 67 P CA -0.290 62.937 63.100 0.210 0.000 0.793 67 P CB 0.691 32.485 31.700 0.156 0.000 1.011 68 S N -0.757 115.074 115.700 0.218 0.000 2.562 68 S HA 0.400 4.871 4.470 0.002 0.000 0.281 68 S C 1.402 176.096 174.600 0.156 0.000 1.333 68 S CA 0.846 59.137 58.200 0.151 0.000 1.052 68 S CB 0.076 63.331 63.200 0.092 0.000 0.884 68 S HN 0.948 nan 8.310 nan 0.000 0.506 69 G N 1.228 110.028 108.800 0.001 0.000 2.232 69 G HA2 -0.205 3.756 3.960 0.002 0.000 0.226 69 G HA3 -0.205 3.756 3.960 0.002 0.000 0.226 69 G C -0.372 174.240 174.900 -0.480 0.000 0.996 69 G CA -0.274 44.675 45.100 -0.252 0.000 0.626 69 G HN 0.619 nan 8.290 nan 0.000 0.509 70 Y N 0.618 120.924 120.300 0.009 0.000 2.499 70 Y HA 0.733 5.284 4.550 0.002 0.000 0.347 70 Y C -0.127 175.699 175.900 -0.123 0.000 0.987 70 Y CA -1.119 56.967 58.100 -0.023 0.000 1.044 70 Y CB 1.732 40.243 38.460 0.086 0.000 1.245 70 Y HN -0.040 nan 8.280 nan 0.000 0.461 71 E N 1.463 121.529 120.200 -0.223 0.000 2.187 71 E HA 0.124 4.475 4.350 0.002 0.000 0.268 71 E C -0.985 175.200 176.600 -0.693 0.000 0.896 71 E CA -0.935 55.169 56.400 -0.493 0.000 0.766 71 E CB 1.836 30.895 29.700 -1.067 0.000 1.142 71 E HN 0.521 nan 8.360 nan 0.000 0.408 72 N N 4.697 122.993 118.700 -0.673 0.000 2.386 72 N HA -0.037 4.704 4.740 0.002 0.000 0.273 72 N C -1.642 173.486 175.510 -0.637 0.000 1.331 72 N CA -0.897 51.580 53.050 -0.955 0.000 0.891 72 N CB 0.720 39.050 38.487 -0.261 0.000 1.139 72 N HN 0.146 nan 8.380 nan 0.000 0.487 73 P HA -0.073 nan 4.420 nan 0.000 0.221 73 P C 1.081 178.139 177.300 -0.404 0.000 1.150 73 P CA 1.056 63.781 63.100 -0.626 0.000 0.800 73 P CB -0.009 31.162 31.700 -0.882 0.000 0.787 74 F N -0.317 119.526 119.950 -0.178 0.000 2.113 74 F HA -0.086 4.441 4.527 0.001 0.000 0.297 74 F C 2.414 178.173 175.800 -0.069 0.000 1.103 74 F CA 0.814 58.626 58.000 -0.314 0.000 1.248 74 F CB -1.790 36.880 39.000 -0.550 0.000 0.999 74 F HN -0.175 nan 8.300 nan 0.000 0.475 75 L N -0.434 120.834 121.223 0.075 0.000 2.056 75 L HA -0.197 4.144 4.340 0.002 0.000 0.207 75 L C 2.621 179.499 176.870 0.014 0.000 1.078 75 L CA 1.806 56.673 54.840 0.046 0.000 0.749 75 L CB -1.074 40.984 42.059 -0.001 0.000 0.901 75 L HN 0.269 nan 8.230 nan 0.000 0.433 76 H N -0.453 118.556 119.070 -0.102 0.000 2.353 76 H HA -0.191 4.366 4.556 0.002 0.000 0.298 76 H C 1.863 177.194 175.328 0.004 0.000 1.103 76 H CA 1.430 57.441 56.048 -0.062 0.000 1.293 76 H CB 0.250 29.968 29.762 -0.074 0.000 1.372 76 H HN 0.445 nan 8.280 nan 0.000 0.501 77 A N 1.211 124.039 122.820 0.014 0.000 2.186 77 A HA -0.117 4.204 4.320 0.002 0.000 0.219 77 A C 2.587 180.146 177.584 -0.041 0.000 1.159 77 A CA 1.010 53.091 52.037 0.073 0.000 0.680 77 A CB -0.802 18.453 19.000 0.425 0.000 0.787 77 A HN 0.509 nan 8.150 nan 0.000 0.467 78 I N -0.541 119.918 120.570 -0.185 0.000 2.208 78 I HA -0.282 3.889 4.170 0.002 0.000 0.245 78 I C 1.461 177.429 176.117 -0.250 0.000 1.097 78 I CA 1.725 62.734 61.300 -0.485 0.000 1.363 78 I CB -0.384 37.253 38.000 -0.604 0.000 1.051 78 I HN 0.419 nan 8.210 nan 0.000 0.413 79 N N 0.506 119.101 118.700 -0.175 0.000 2.235 79 N HA 0.014 4.755 4.740 0.002 0.000 0.209 79 N C 0.461 175.922 175.510 -0.082 0.000 1.122 79 N CA -0.053 52.936 53.050 -0.101 0.000 0.845 79 N CB 0.114 38.540 38.487 -0.101 0.000 1.004 79 N HN 0.501 nan 8.380 nan 0.000 0.499 80 N N -1.485 117.165 118.700 -0.083 0.000 2.387 80 N HA 0.206 4.947 4.740 0.002 0.000 0.259 80 N C 0.620 176.148 175.510 0.030 0.000 1.369 80 N CA -0.140 52.883 53.050 -0.046 0.000 0.867 80 N CB 0.929 39.346 38.487 -0.115 0.000 1.341 80 N HN 0.006 nan 8.380 nan 0.000 0.495 81 G N -0.545 108.299 108.800 0.073 0.000 2.211 81 G HA2 0.082 4.043 3.960 0.002 0.000 0.201 81 G HA3 0.082 4.043 3.960 0.002 0.000 0.201 81 G C 0.673 175.666 174.900 0.155 0.000 0.997 81 G CA -0.179 44.984 45.100 0.104 0.000 0.652 81 G HN 1.116 nan 8.290 nan 0.000 0.500 82 G N -0.704 108.218 108.800 0.203 0.000 2.593 82 G HA2 0.373 4.335 3.960 0.002 0.000 0.237 82 G HA3 0.373 4.335 3.960 0.002 0.000 0.237 82 G C -0.161 174.877 174.900 0.231 0.000 1.312 82 G CA 0.603 45.881 45.100 0.296 0.000 0.896 82 G HN 2.272 nan 8.290 nan 0.000 0.574 83 Y N -2.214 118.089 120.300 0.005 0.000 2.624 83 Y HA 0.777 5.328 4.550 0.002 0.000 0.334 83 Y C 0.063 175.955 175.900 -0.013 0.000 1.155 83 Y CA -0.339 57.596 58.100 -0.276 0.000 1.046 83 Y CB 1.106 38.951 38.460 -1.026 0.000 1.316 83 Y HN 1.417 nan 8.280 nan 0.000 0.457 84 T N -0.083 114.457 114.554 -0.024 0.000 2.932 84 T HA 0.498 4.850 4.350 0.002 0.000 0.289 84 T C -1.272 173.533 174.700 0.175 0.000 1.039 84 T CA -0.858 61.260 62.100 0.030 0.000 1.024 84 T CB 1.951 70.873 68.868 0.089 0.000 1.090 84 T HN 0.924 nan 8.240 nan 0.000 0.496 85 N N 0.059 118.855 118.700 0.159 0.000 2.258 85 N HA 0.478 5.219 4.740 0.002 0.000 0.299 85 N C -1.549 174.073 175.510 0.186 0.000 1.047 85 N CA -0.613 52.532 53.050 0.159 0.000 0.814 85 N CB 1.939 40.395 38.487 -0.052 0.000 1.413 85 N HN 0.694 nan 8.380 nan 0.000 0.478 86 T N 2.713 117.350 114.554 0.137 0.000 2.841 86 T HA 0.441 4.792 4.350 0.002 0.000 0.285 86 T C -0.694 173.985 174.700 -0.035 0.000 0.991 86 T CA -0.600 61.517 62.100 0.028 0.000 0.966 86 T CB 1.080 69.980 68.868 0.054 0.000 0.962 86 T HN 0.402 nan 8.240 nan 0.000 0.438 87 R N 2.337 122.778 120.500 -0.098 0.000 2.562 87 R HA 0.630 4.971 4.340 0.002 0.000 0.298 87 R C -1.098 175.079 176.300 -0.206 0.000 0.961 87 R CA -0.981 55.052 56.100 -0.112 0.000 0.881 87 R CB 1.782 32.102 30.300 0.034 0.000 1.159 87 R HN 0.408 nan 8.270 nan 0.000 0.450 88 I N 2.400 122.882 120.570 -0.146 0.000 2.354 88 I HA 0.172 4.343 4.170 0.002 0.000 0.286 88 I C -0.262 175.814 176.117 -0.068 0.000 1.007 88 I CA -0.131 61.135 61.300 -0.058 0.000 1.167 88 I CB 1.503 39.515 38.000 0.021 0.000 1.320 88 I HN 0.440 nan 8.210 nan 0.000 0.458 89 E N 6.295 126.494 120.200 -0.002 0.000 2.176 89 E HA 0.563 4.914 4.350 0.002 0.000 0.267 89 E C -0.992 175.548 176.600 -0.099 0.000 0.893 89 E CA -1.042 55.309 56.400 -0.081 0.000 0.761 89 E CB 1.838 31.556 29.700 0.030 0.000 1.133 89 E HN 0.325 nan 8.360 nan 0.000 0.409 90 K N 2.618 122.857 120.400 -0.268 0.000 2.394 90 K HA 0.328 4.649 4.320 0.002 0.000 0.260 90 K C -1.286 175.114 176.600 -0.333 0.000 0.967 90 K CA -0.550 55.630 56.287 -0.178 0.000 0.855 90 K CB 1.058 33.485 32.500 -0.123 0.000 1.101 90 K HN 0.387 nan 8.250 nan 0.000 0.433 91 Y N 1.182 121.414 120.300 -0.114 0.000 2.335 91 Y HA 0.015 4.566 4.550 0.002 0.000 0.323 91 Y C 1.718 177.555 175.900 -0.106 0.000 1.224 91 Y CA -0.388 57.628 58.100 -0.141 0.000 1.241 91 Y CB 1.143 39.569 38.460 -0.057 0.000 1.235 91 Y HN 0.669 nan 8.280 nan 0.000 0.492 92 E N -0.336 119.882 120.200 0.030 0.000 2.347 92 E HA -0.169 4.183 4.350 0.002 0.000 0.196 92 E C 0.276 176.954 176.600 0.130 0.000 1.008 92 E CA 1.333 57.767 56.400 0.056 0.000 0.852 92 E CB -0.136 29.598 29.700 0.057 0.000 0.783 92 E HN 0.734 nan 8.360 nan 0.000 0.505 93 D N -0.183 120.354 120.400 0.228 0.000 2.336 93 D HA 0.112 4.753 4.640 0.002 0.000 0.228 93 D C 1.270 177.615 176.300 0.074 0.000 1.120 93 D CA 0.388 54.498 54.000 0.185 0.000 0.839 93 D CB 0.402 41.369 40.800 0.279 0.000 0.932 93 D HN 0.333 nan 8.370 nan 0.000 0.509 94 G N -0.756 108.054 108.800 0.017 0.000 2.217 94 G HA2 -0.185 3.777 3.960 0.002 0.000 0.246 94 G HA3 -0.185 3.777 3.960 0.002 0.000 0.246 94 G C 0.723 175.501 174.900 -0.203 0.000 0.990 94 G CA -0.073 44.993 45.100 -0.058 0.000 0.627 94 G HN 0.793 nan 8.290 nan 0.000 0.522 95 G N -0.514 108.013 108.800 -0.455 0.000 2.432 95 G HA2 0.531 4.492 3.960 0.002 0.000 0.239 95 G HA3 0.531 4.492 3.960 0.002 0.000 0.239 95 G C -0.173 174.326 174.900 -0.668 0.000 1.291 95 G CA 0.625 44.910 45.100 -1.357 0.000 0.863 95 G HN 1.070 nan 8.290 nan 0.000 0.560 96 V N 2.816 122.461 119.914 -0.447 0.000 2.604 96 V HA 0.435 4.556 4.120 0.002 0.000 0.305 96 V C -0.567 175.649 176.094 0.203 0.000 1.043 96 V CA -0.772 61.523 62.300 -0.008 0.000 0.888 96 V CB 1.784 33.617 31.823 0.016 0.000 0.995 96 V HN 0.585 nan 8.190 nan 0.000 0.429 97 L N 4.600 126.040 121.223 0.361 0.000 2.325 97 L HA 0.539 4.880 4.340 0.002 0.000 0.281 97 L C -0.423 176.602 176.870 0.259 0.000 1.004 97 L CA -0.134 54.926 54.840 0.366 0.000 0.823 97 L CB 1.306 43.674 42.059 0.516 0.000 1.236 97 L HN 0.683 nan 8.230 nan 0.000 0.415 98 H N 4.737 123.873 119.070 0.110 0.000 2.511 98 H HA 0.647 5.204 4.556 0.002 0.000 0.328 98 H C -1.621 173.710 175.328 0.004 0.000 1.044 98 H CA -0.466 55.615 56.048 0.055 0.000 1.212 98 H CB 1.589 31.372 29.762 0.036 0.000 1.428 98 H HN 0.359 nan 8.280 nan 0.000 0.483 99 V N 4.646 124.407 119.914 -0.255 0.000 2.588 99 V HA 0.287 4.408 4.120 0.002 0.000 0.304 99 V C -0.169 175.681 176.094 -0.406 0.000 1.042 99 V CA -0.808 61.314 62.300 -0.297 0.000 0.877 99 V CB 1.705 33.313 31.823 -0.358 0.000 0.996 99 V HN 0.871 nan 8.190 nan 0.000 0.425 100 S N 3.468 118.924 115.700 -0.407 0.000 2.503 100 S HA 0.864 5.335 4.470 0.002 0.000 0.301 100 S C -1.214 173.068 174.600 -0.530 0.000 1.087 100 S CA -0.568 57.456 58.200 -0.294 0.000 1.042 100 S CB 1.496 64.655 63.200 -0.069 0.000 1.043 100 S HN 0.353 nan 8.310 nan 0.000 0.489 101 F N 1.736 121.502 119.950 -0.306 0.000 2.507 101 F HA 0.635 5.163 4.527 0.001 0.000 0.328 101 F C 0.557 176.082 175.800 -0.458 0.000 1.136 101 F CA -0.358 57.302 58.000 -0.566 0.000 0.930 101 F CB 2.350 40.842 39.000 -0.847 0.000 1.166 101 F HN 0.850 nan 8.300 nan 0.000 0.436 102 S N 2.138 117.652 115.700 -0.311 0.000 2.568 102 S HA 0.824 5.295 4.470 0.002 0.000 0.293 102 S C -1.606 172.615 174.600 -0.632 0.000 1.089 102 S CA -0.736 57.245 58.200 -0.366 0.000 0.945 102 S CB 1.686 64.792 63.200 -0.157 0.000 1.077 102 S HN 0.437 nan 8.310 nan 0.000 0.485 103 Y N -0.357 119.865 120.300 -0.130 0.000 2.477 103 Y HA 0.673 5.224 4.550 0.002 0.000 0.347 103 Y C 0.266 175.879 175.900 -0.477 0.000 0.981 103 Y CA -0.923 57.009 58.100 -0.280 0.000 1.033 103 Y CB 1.964 40.252 38.460 -0.287 0.000 1.245 103 Y HN 0.727 nan 8.280 nan 0.000 0.455 104 R N 1.622 121.891 120.500 -0.384 0.000 2.589 104 R HA 0.608 4.949 4.340 0.002 0.000 0.293 104 R C -1.865 174.070 176.300 -0.608 0.000 0.963 104 R CA -0.745 55.120 56.100 -0.393 0.000 0.905 104 R CB 1.161 31.363 30.300 -0.163 0.000 1.144 104 R HN 0.710 nan 8.270 nan 0.000 0.459 105 Y N 0.837 121.184 120.300 0.079 0.000 2.468 105 Y HA 0.449 5.000 4.550 0.002 0.000 0.342 105 Y C 0.066 175.989 175.900 0.040 0.000 1.021 105 Y CA -0.825 57.309 58.100 0.056 0.000 1.079 105 Y CB 2.161 40.650 38.460 0.049 0.000 1.226 105 Y HN 0.452 nan 8.280 nan 0.000 0.460 106 E N 0.504 120.819 120.200 0.191 0.000 2.445 106 E HA 0.737 5.088 4.350 0.002 0.000 0.273 106 E C -1.234 175.428 176.600 0.104 0.000 0.961 106 E CA -1.541 54.929 56.400 0.116 0.000 0.807 106 E CB 1.791 31.535 29.700 0.073 0.000 1.362 106 E HN 0.683 nan 8.360 nan 0.000 0.453 107 A N 0.360 123.221 122.820 0.069 0.000 2.450 107 A HA 0.451 4.773 4.320 0.002 0.000 0.255 107 A C 1.066 178.683 177.584 0.054 0.000 1.096 107 A CA 0.690 52.759 52.037 0.054 0.000 0.778 107 A CB -0.808 18.215 19.000 0.039 0.000 1.031 107 A HN 0.861 nan 8.150 nan 0.000 0.494 108 G N 1.384 110.216 108.800 0.054 0.000 2.233 108 G HA2 -0.268 3.694 3.960 0.002 0.000 0.270 108 G HA3 -0.268 3.694 3.960 0.002 0.000 0.270 108 G C 0.336 175.281 174.900 0.075 0.000 1.011 108 G CA 1.081 46.217 45.100 0.060 0.000 0.762 108 G HN 1.069 nan 8.290 nan 0.000 0.511 109 R N -1.008 119.549 120.500 0.094 0.000 2.584 109 R HA 0.566 4.907 4.340 0.002 0.000 0.276 109 R C -1.199 175.199 176.300 0.164 0.000 1.046 109 R CA -0.457 55.703 56.100 0.101 0.000 0.906 109 R CB 2.217 32.556 30.300 0.065 0.000 1.215 109 R HN 0.529 nan 8.270 nan 0.000 0.449 110 V N 5.576 125.594 119.914 0.173 0.000 2.459 110 V HA 0.588 4.709 4.120 0.002 0.000 0.295 110 V C -1.077 175.130 176.094 0.189 0.000 1.029 110 V CA -0.640 61.807 62.300 0.244 0.000 0.874 110 V CB 1.594 33.558 31.823 0.236 0.000 0.985 110 V HN 0.670 nan 8.190 nan 0.000 0.438 111 I N 6.661 127.317 120.570 0.143 0.000 2.355 111 I HA 0.679 4.850 4.170 0.002 0.000 0.288 111 I C 0.757 176.956 176.117 0.137 0.000 0.999 111 I CA 0.201 61.560 61.300 0.098 0.000 1.163 111 I CB 1.559 39.554 38.000 -0.008 0.000 1.316 111 I HN 0.774 nan 8.210 nan 0.000 0.454 112 G N 3.210 112.107 108.800 0.162 0.000 2.379 112 G HA2 0.539 4.500 3.960 0.002 0.000 0.327 112 G HA3 0.539 4.500 3.960 0.002 0.000 0.327 112 G C -1.429 173.050 174.900 -0.702 0.000 1.145 112 G CA -0.237 44.699 45.100 -0.274 0.000 0.905 112 G HN 0.477 nan 8.290 nan 0.000 0.466 113 D N 1.134 121.152 120.400 -0.636 0.000 2.549 113 D HA 0.517 5.158 4.640 0.002 0.000 0.251 113 D C -0.825 175.350 176.300 -0.208 0.000 1.153 113 D CA -0.385 53.342 54.000 -0.454 0.000 0.861 113 D CB 0.751 41.412 40.800 -0.231 0.000 1.207 113 D HN 0.224 nan 8.370 nan 0.000 0.543 114 F N 2.072 121.872 119.950 -0.250 0.000 2.532 114 F HA 0.502 5.029 4.527 0.001 0.000 0.321 114 F C 0.614 176.237 175.800 -0.294 0.000 1.089 114 F CA -1.214 56.563 58.000 -0.372 0.000 0.926 114 F CB 2.137 40.860 39.000 -0.462 0.000 1.168 114 F HN -0.175 nan 8.300 nan 0.000 0.459 115 K N 2.378 122.697 120.400 -0.134 0.000 2.345 115 K HA 0.684 5.005 4.320 0.002 0.000 0.255 115 K C -1.455 175.069 176.600 -0.127 0.000 0.934 115 K CA -0.816 55.394 56.287 -0.129 0.000 0.801 115 K CB 2.930 35.369 32.500 -0.102 0.000 1.137 115 K HN 0.328 nan 8.250 nan 0.000 0.424 116 V N 3.763 123.625 119.914 -0.088 0.000 2.540 116 V HA 0.456 4.578 4.120 0.002 0.000 0.302 116 V C -0.658 175.453 176.094 0.029 0.000 1.035 116 V CA -0.809 61.500 62.300 0.016 0.000 0.873 116 V CB 1.715 33.664 31.823 0.210 0.000 0.992 116 V HN 0.799 nan 8.190 nan 0.000 0.428 117 M N 3.998 123.657 119.600 0.099 0.000 2.053 117 M HA 0.698 5.179 4.480 0.002 0.000 0.297 117 M C -0.047 176.352 176.300 0.165 0.000 0.921 117 M CA -0.260 55.099 55.300 0.100 0.000 0.918 117 M CB 1.210 33.842 32.600 0.054 0.000 1.499 117 M HN 0.817 nan 8.290 nan 0.000 0.422 118 G N 2.602 111.511 108.800 0.181 0.000 2.343 118 G HA2 0.722 4.683 3.960 0.002 0.000 0.319 118 G HA3 0.722 4.683 3.960 0.002 0.000 0.319 118 G C -0.826 174.239 174.900 0.275 0.000 1.126 118 G CA -0.352 44.918 45.100 0.283 0.000 0.889 118 G HN 0.674 nan 8.290 nan 0.000 0.457 119 T N -1.622 113.089 114.554 0.261 0.000 2.868 119 T HA 0.611 4.962 4.350 0.002 0.000 0.306 119 T C 0.765 175.499 174.700 0.056 0.000 1.224 119 T CA 0.138 62.338 62.100 0.166 0.000 1.012 119 T CB 1.613 70.530 68.868 0.083 0.000 1.221 119 T HN 2.112 nan 8.240 nan 0.000 0.499 120 G N 0.342 109.187 108.800 0.076 0.000 2.143 120 G HA2 -0.207 3.754 3.960 0.002 0.000 0.248 120 G HA3 -0.207 3.754 3.960 0.002 0.000 0.248 120 G C -0.230 174.644 174.900 -0.044 0.000 0.991 120 G CA -0.239 44.856 45.100 -0.007 0.000 0.689 120 G HN 0.755 nan 8.290 nan 0.000 0.522 121 F N 2.695 122.709 119.950 0.108 0.000 2.421 121 F HA 0.406 4.934 4.527 0.002 0.000 0.358 121 F C -0.755 175.184 175.800 0.231 0.000 1.115 121 F CA -2.054 56.019 58.000 0.121 0.000 1.160 121 F CB 1.018 40.033 39.000 0.025 0.000 1.123 121 F HN -0.066 nan 8.300 nan 0.000 0.508 122 P HA -0.006 nan 4.420 nan 0.000 0.269 122 P C 0.125 177.621 177.300 0.327 0.000 1.215 122 P CA -0.012 63.234 63.100 0.242 0.000 0.780 122 P CB 0.933 32.727 31.700 0.156 0.000 0.898 123 E N 0.831 121.144 120.200 0.188 0.000 2.204 123 E HA -0.162 4.189 4.350 0.002 0.000 0.194 123 E C 0.922 177.645 176.600 0.205 0.000 0.989 123 E CA 1.157 57.640 56.400 0.139 0.000 0.824 123 E CB -0.167 29.537 29.700 0.006 0.000 0.756 123 E HN 0.609 nan 8.360 nan 0.000 0.477 124 D N 0.648 121.143 120.400 0.158 0.000 2.338 124 D HA -0.062 4.580 4.640 0.002 0.000 0.239 124 D C 0.360 176.725 176.300 0.109 0.000 1.095 124 D CA 0.040 54.112 54.000 0.121 0.000 0.888 124 D CB -0.110 40.734 40.800 0.073 0.000 0.899 124 D HN -0.188 nan 8.370 nan 0.000 0.525 125 S N 0.096 115.896 115.700 0.167 0.000 2.537 125 S HA 0.070 4.541 4.470 0.002 0.000 0.286 125 S C 1.805 176.290 174.600 -0.193 0.000 1.299 125 S CA -0.145 58.047 58.200 -0.013 0.000 1.067 125 S CB 0.955 64.130 63.200 -0.041 0.000 0.864 125 S HN 0.234 nan 8.310 nan 0.000 0.494 126 V N 6.211 125.909 119.914 -0.361 0.000 2.439 126 V HA -0.236 3.885 4.120 0.002 0.000 0.253 126 V C 1.817 177.601 176.094 -0.517 0.000 1.074 126 V CA 2.390 64.416 62.300 -0.455 0.000 1.076 126 V CB -1.428 30.028 31.823 -0.611 0.000 0.664 126 V HN 0.974 nan 8.190 nan 0.000 0.461 127 I N -3.003 117.135 120.570 -0.720 0.000 2.850 127 I HA -0.062 4.109 4.170 0.002 0.000 0.266 127 I C 1.760 177.503 176.117 -0.624 0.000 1.257 127 I CA 1.610 62.471 61.300 -0.731 0.000 1.465 127 I CB -0.716 36.693 38.000 -0.985 0.000 1.091 127 I HN 0.240 nan 8.210 nan 0.000 0.467 128 F N 2.038 121.904 119.950 -0.139 0.000 2.645 128 F HA 0.281 4.809 4.527 0.002 0.000 0.300 128 F C 1.185 176.940 175.800 -0.075 0.000 1.115 128 F CA -0.302 57.651 58.000 -0.079 0.000 1.355 128 F CB -0.966 38.005 39.000 -0.049 0.000 1.026 128 F HN 0.178 nan 8.300 nan 0.000 0.536 129 T N -3.875 110.673 114.554 -0.010 0.000 2.858 129 T HA 0.332 4.684 4.350 0.002 0.000 0.285 129 T C 0.279 174.951 174.700 -0.046 0.000 1.052 129 T CA -0.608 61.480 62.100 -0.021 0.000 1.009 129 T CB 1.930 70.764 68.868 -0.056 0.000 1.241 129 T HN 0.028 nan 8.240 nan 0.000 0.542 130 D N -0.979 119.400 120.400 -0.035 0.000 2.395 130 D HA 0.150 4.792 4.640 0.002 0.000 0.226 130 D C 0.915 177.175 176.300 -0.066 0.000 1.146 130 D CA -0.350 53.632 54.000 -0.030 0.000 0.830 130 D CB -0.025 40.775 40.800 0.000 0.000 0.958 130 D HN 0.622 nan 8.370 nan 0.000 0.501 131 K N 0.033 120.372 120.400 -0.102 0.000 2.228 131 K HA 0.132 4.453 4.320 0.002 0.000 0.202 131 K C 0.772 177.275 176.600 -0.161 0.000 1.051 131 K CA 0.327 56.545 56.287 -0.115 0.000 0.960 131 K CB 0.217 32.650 32.500 -0.113 0.000 0.743 131 K HN 0.208 nan 8.250 nan 0.000 0.458 132 I N 2.651 123.090 120.570 -0.218 0.000 2.587 132 I HA -0.071 4.101 4.170 0.002 0.000 0.284 132 I C 1.384 177.201 176.117 -0.501 0.000 1.134 132 I CA 0.171 61.293 61.300 -0.296 0.000 1.410 132 I CB 0.557 38.359 38.000 -0.330 0.000 1.392 132 I HN 0.190 nan 8.210 nan 0.000 0.545 133 I N 4.237 124.551 120.570 -0.426 0.000 3.854 133 I HA 0.299 4.470 4.170 0.002 0.000 0.312 133 I C 0.561 176.396 176.117 -0.471 0.000 1.273 133 I CA -0.117 60.912 61.300 -0.452 0.000 1.298 133 I CB 0.158 38.047 38.000 -0.186 0.000 1.071 133 I HN 0.655 nan 8.210 nan 0.000 0.428 134 R N 0.249 120.559 120.500 -0.317 0.000 2.739 134 R HA 0.467 4.808 4.340 0.002 0.000 0.266 134 R C -1.424 174.962 176.300 0.143 0.000 1.044 134 R CA -0.589 55.507 56.100 -0.007 0.000 0.885 134 R CB 0.577 30.893 30.300 0.027 0.000 1.260 134 R HN -0.033 nan 8.270 nan 0.000 0.477 135 S N 1.564 117.379 115.700 0.192 0.000 2.580 135 S HA 0.309 4.780 4.470 0.002 0.000 0.274 135 S C -0.315 174.240 174.600 -0.075 0.000 1.329 135 S CA -0.782 57.357 58.200 -0.102 0.000 1.036 135 S CB 0.449 63.556 63.200 -0.155 0.000 0.919 135 S HN 0.503 nan 8.310 nan 0.000 0.515 136 N N 0.826 119.451 118.700 -0.126 0.000 2.482 136 N HA 0.518 5.259 4.740 0.002 0.000 0.279 136 N C 0.023 175.473 175.510 -0.099 0.000 1.182 136 N CA -0.553 52.471 53.050 -0.043 0.000 0.969 136 N CB 0.842 39.359 38.487 0.050 0.000 1.201 136 N HN 0.715 nan 8.380 nan 0.000 0.523 137 A N 0.180 122.950 122.820 -0.082 0.000 2.448 137 A HA 0.426 4.747 4.320 0.002 0.000 0.239 137 A C 0.493 177.961 177.584 -0.193 0.000 1.080 137 A CA 0.188 52.100 52.037 -0.207 0.000 0.779 137 A CB -0.233 18.673 19.000 -0.157 0.000 1.026 137 A HN 0.740 nan 8.150 nan 0.000 0.499 138 T N -2.411 111.936 114.554 -0.346 0.000 2.864 138 T HA 0.614 4.965 4.350 0.002 0.000 0.299 138 T C -0.998 173.556 174.700 -0.243 0.000 1.166 138 T CA -0.697 61.242 62.100 -0.270 0.000 1.007 138 T CB 1.352 69.942 68.868 -0.464 0.000 1.219 138 T HN 0.807 nan 8.240 nan 0.000 0.506 139 V N 1.464 121.345 119.914 -0.055 0.000 2.376 139 V HA 0.461 4.582 4.120 0.002 0.000 0.287 139 V C 0.026 176.163 176.094 0.072 0.000 1.015 139 V CA -0.748 61.593 62.300 0.068 0.000 0.834 139 V CB 1.222 33.194 31.823 0.249 0.000 1.001 139 V HN 1.033 nan 8.190 nan 0.000 0.428 140 E N 4.004 124.189 120.200 -0.025 0.000 2.283 140 E HA 0.193 4.545 4.350 0.002 0.000 0.278 140 E C -0.674 176.050 176.600 0.206 0.000 1.027 140 E CA -0.568 55.916 56.400 0.140 0.000 0.843 140 E CB 0.700 30.406 29.700 0.010 0.000 1.062 140 E HN 0.776 nan 8.360 nan 0.000 0.401 141 H N 6.092 125.269 119.070 0.178 0.000 2.604 141 H HA 0.303 4.860 4.556 0.002 0.000 0.306 141 H C -1.225 174.103 175.328 0.001 0.000 1.075 141 H CA -0.228 55.855 56.048 0.058 0.000 1.357 141 H CB 0.344 30.201 29.762 0.158 0.000 1.426 141 H HN 0.463 nan 8.280 nan 0.000 0.470 142 L N 7.114 128.158 121.223 -0.299 0.000 2.385 142 L HA 0.307 4.649 4.340 0.002 0.000 0.273 142 L C -0.359 176.418 176.870 -0.156 0.000 0.990 142 L CA -0.775 54.007 54.840 -0.096 0.000 0.821 142 L CB 1.877 43.886 42.059 -0.084 0.000 1.279 142 L HN 0.737 nan 8.230 nan 0.000 0.412 143 H N 1.796 120.820 119.070 -0.076 0.000 3.012 143 H HA 0.544 5.101 4.556 0.003 0.000 0.367 143 H C -3.155 172.172 175.328 -0.001 0.000 1.211 143 H CA -2.655 53.344 56.048 -0.081 0.000 1.139 143 H CB 2.042 31.767 29.762 -0.062 0.000 1.838 143 H HN 0.196 nan 8.280 nan 0.000 0.550 144 P HA 0.070 nan 4.420 nan 0.000 0.271 144 P C 0.802 178.060 177.300 -0.070 0.000 1.216 144 P CA -0.193 62.866 63.100 -0.069 0.000 0.771 144 P CB 1.017 32.701 31.700 -0.027 0.000 0.864 145 M N 1.674 121.240 119.600 -0.057 0.000 2.552 145 M HA 0.184 4.666 4.480 0.002 0.000 0.264 145 M C 0.791 177.111 176.300 0.033 0.000 1.159 145 M CA 1.428 56.720 55.300 -0.013 0.000 1.176 145 M CB 0.195 32.792 32.600 -0.005 0.000 1.327 145 M HN 0.538 nan 8.290 nan 0.000 0.481 146 G N -0.951 107.869 108.800 0.034 0.000 3.100 146 G HA2 0.137 4.099 3.960 0.002 0.000 0.174 146 G HA3 0.137 4.099 3.960 0.002 0.000 0.174 146 G C -0.653 174.250 174.900 0.005 0.000 1.136 146 G CA -0.142 44.975 45.100 0.027 0.000 0.881 146 G HN 0.131 nan 8.290 nan 0.000 0.616 147 D N 0.206 120.607 120.400 0.001 0.000 2.317 147 D HA 0.013 4.654 4.640 0.002 0.000 0.211 147 D C 1.105 177.373 176.300 -0.054 0.000 0.966 147 D CA 0.841 54.820 54.000 -0.035 0.000 0.876 147 D CB 0.188 40.970 40.800 -0.030 0.000 0.927 147 D HN 0.263 nan 8.370 nan 0.000 0.519 148 N N -0.026 118.687 118.700 0.020 0.000 2.177 148 N HA 0.090 4.832 4.740 0.002 0.000 0.218 148 N C -0.855 174.794 175.510 0.232 0.000 1.182 148 N CA -0.109 52.989 53.050 0.079 0.000 0.882 148 N CB 1.353 39.908 38.487 0.115 0.000 1.052 148 N HN -0.039 nan 8.380 nan 0.000 0.519 149 D N 0.519 121.030 120.400 0.185 0.000 2.879 149 D HA 0.340 4.981 4.640 0.002 0.000 0.236 149 D C -0.771 175.625 176.300 0.161 0.000 1.171 149 D CA -0.357 53.803 54.000 0.267 0.000 0.868 149 D CB 2.543 43.474 40.800 0.218 0.000 1.598 149 D HN -0.101 nan 8.370 nan 0.000 0.497 150 L N 1.345 122.719 121.223 0.252 0.000 2.346 150 L HA 0.363 4.704 4.340 0.002 0.000 0.276 150 L C -0.453 176.512 176.870 0.158 0.000 1.006 150 L CA -0.747 54.182 54.840 0.149 0.000 0.817 150 L CB 2.026 44.216 42.059 0.218 0.000 1.272 150 L HN 0.227 nan 8.230 nan 0.000 0.421 151 D N 1.447 121.848 120.400 0.002 0.000 2.256 151 D HA 0.566 5.207 4.640 0.002 0.000 0.240 151 D C -0.182 176.154 176.300 0.061 0.000 1.062 151 D CA 0.068 54.093 54.000 0.041 0.000 0.832 151 D CB 1.725 42.427 40.800 -0.164 0.000 1.135 151 D HN 0.596 nan 8.370 nan 0.000 0.484 152 G N 0.895 109.747 108.800 0.087 0.000 2.537 152 G HA2 0.580 4.542 3.960 0.002 0.000 0.308 152 G HA3 0.580 4.542 3.960 0.002 0.000 0.308 152 G C -1.255 173.699 174.900 0.090 0.000 1.237 152 G CA -0.628 44.555 45.100 0.138 0.000 0.968 152 G HN 0.381 nan 8.290 nan 0.000 0.481 153 S N -0.608 115.190 115.700 0.163 0.000 2.543 153 S HA 0.790 5.261 4.470 0.002 0.000 0.273 153 S C -1.323 173.389 174.600 0.187 0.000 1.152 153 S CA -0.815 57.407 58.200 0.037 0.000 0.910 153 S CB 0.640 63.844 63.200 0.006 0.000 1.105 153 S HN 1.283 nan 8.310 nan 0.000 0.465 154 F N -0.143 119.814 119.950 0.011 0.000 2.686 154 F HA 0.722 5.250 4.527 0.002 0.000 0.311 154 F C -0.463 175.318 175.800 -0.032 0.000 1.128 154 F CA -0.975 57.028 58.000 0.006 0.000 0.946 154 F CB 1.011 40.016 39.000 0.008 0.000 1.336 154 F HN 0.328 nan 8.300 nan 0.000 0.457 155 T N 1.804 116.460 114.554 0.171 0.000 2.817 155 T HA 0.484 4.835 4.350 0.002 0.000 0.293 155 T C -0.621 174.196 174.700 0.194 0.000 0.964 155 T CA -0.400 61.744 62.100 0.074 0.000 1.085 155 T CB 0.803 69.690 68.868 0.033 0.000 0.921 155 T HN 0.720 nan 8.240 nan 0.000 0.502 156 R N 1.954 122.508 120.500 0.089 0.000 2.599 156 R HA 0.602 4.943 4.340 0.002 0.000 0.295 156 R C -0.295 175.984 176.300 -0.035 0.000 0.963 156 R CA -0.600 55.533 56.100 0.056 0.000 0.883 156 R CB 1.153 31.507 30.300 0.089 0.000 1.171 156 R HN 0.786 nan 8.270 nan 0.000 0.450 157 T N 0.045 114.573 114.554 -0.044 0.000 2.932 157 T HA 0.591 4.942 4.350 0.002 0.000 0.289 157 T C -0.582 174.049 174.700 -0.115 0.000 1.039 157 T CA -0.617 61.523 62.100 0.066 0.000 1.024 157 T CB 1.007 70.038 68.868 0.271 0.000 1.090 157 T HN 0.252 nan 8.240 nan 0.000 0.496 158 F N 0.484 120.551 119.950 0.195 0.000 2.507 158 F HA 0.632 5.160 4.527 0.002 0.000 0.327 158 F C 0.849 176.677 175.800 0.046 0.000 1.068 158 F CA -0.865 57.214 58.000 0.132 0.000 0.965 158 F CB 2.202 41.313 39.000 0.185 0.000 1.192 158 F HN 0.555 nan 8.300 nan 0.000 0.476 159 S N 2.422 118.168 115.700 0.075 0.000 2.525 159 S HA 0.596 5.067 4.470 0.002 0.000 0.278 159 S C -0.377 174.165 174.600 -0.097 0.000 1.234 159 S CA -0.668 57.434 58.200 -0.164 0.000 1.058 159 S CB 0.538 63.600 63.200 -0.229 0.000 0.983 159 S HN 0.337 nan 8.310 nan 0.000 0.495 160 L N 3.001 124.145 121.223 -0.130 0.000 2.360 160 L HA 0.478 4.819 4.340 0.002 0.000 0.271 160 L C 1.901 178.706 176.870 -0.108 0.000 1.057 160 L CA -0.722 54.059 54.840 -0.098 0.000 0.803 160 L CB 0.613 42.639 42.059 -0.055 0.000 1.207 160 L HN 0.714 nan 8.230 nan 0.000 0.445 161 R N 1.269 121.713 120.500 -0.094 0.000 2.134 161 R HA -0.214 4.127 4.340 0.002 0.000 0.248 161 R C 1.136 177.401 176.300 -0.059 0.000 1.143 161 R CA 2.423 58.478 56.100 -0.074 0.000 0.957 161 R CB -0.080 30.184 30.300 -0.060 0.000 0.867 161 R HN 0.885 nan 8.270 nan 0.000 0.441 162 D N -1.930 118.440 120.400 -0.050 0.000 2.336 162 D HA 0.068 4.709 4.640 0.002 0.000 0.229 162 D C 1.084 177.363 176.300 -0.034 0.000 1.061 162 D CA 0.850 54.830 54.000 -0.033 0.000 0.875 162 D CB 0.341 41.130 40.800 -0.019 0.000 0.904 162 D HN 0.502 nan 8.370 nan 0.000 0.525 163 G N -0.967 107.793 108.800 -0.066 0.000 2.232 163 G HA2 -0.178 3.783 3.960 0.002 0.000 0.226 163 G HA3 -0.178 3.783 3.960 0.002 0.000 0.226 163 G C 0.731 175.575 174.900 -0.094 0.000 0.996 163 G CA 0.024 45.078 45.100 -0.076 0.000 0.626 163 G HN 0.783 nan 8.290 nan 0.000 0.509 164 G N -0.842 107.928 108.800 -0.050 0.000 2.570 164 G HA2 0.535 4.496 3.960 0.002 0.000 0.276 164 G HA3 0.535 4.496 3.960 0.002 0.000 0.276 164 G C -0.530 174.302 174.900 -0.113 0.000 1.346 164 G CA -0.357 44.758 45.100 0.024 0.000 1.034 164 G HN 0.468 nan 8.290 nan 0.000 0.512 165 Y N -2.164 118.204 120.300 0.113 0.000 2.512 165 Y HA 0.446 4.998 4.550 0.002 0.000 0.348 165 Y C -1.075 174.978 175.900 0.255 0.000 0.990 165 Y CA -0.736 57.461 58.100 0.163 0.000 1.033 165 Y CB 2.552 41.083 38.460 0.119 0.000 1.259 165 Y HN 0.542 nan 8.280 nan 0.000 0.461 166 Y N 2.782 123.269 120.300 0.311 0.000 2.331 166 Y HA 0.617 5.168 4.550 0.002 0.000 0.334 166 Y C -0.540 175.594 175.900 0.391 0.000 0.960 166 Y CA -1.263 57.008 58.100 0.285 0.000 1.130 166 Y CB 1.311 39.887 38.460 0.194 0.000 1.164 166 Y HN 0.562 nan 8.280 nan 0.000 0.458 167 S N 3.619 119.349 115.700 0.050 0.000 2.638 167 S HA 0.943 5.415 4.470 0.002 0.000 0.298 167 S C -0.638 173.836 174.600 -0.210 0.000 1.111 167 S CA -0.266 57.919 58.200 -0.024 0.000 1.027 167 S CB 1.573 64.783 63.200 0.017 0.000 1.064 167 S HN 0.927 nan 8.310 nan 0.000 0.525 168 S N -0.022 115.542 115.700 -0.226 0.000 2.651 168 S HA 0.794 5.265 4.470 0.002 0.000 0.279 168 S C -1.280 173.134 174.600 -0.310 0.000 1.148 168 S CA -0.816 57.116 58.200 -0.447 0.000 0.837 168 S CB 1.140 63.791 63.200 -0.916 0.000 1.138 168 S HN 0.869 nan 8.310 nan 0.000 0.478 169 V N 1.266 120.973 119.914 -0.345 0.000 2.588 169 V HA 0.643 4.765 4.120 0.002 0.000 0.304 169 V C -0.912 174.963 176.094 -0.365 0.000 1.042 169 V CA -0.592 61.532 62.300 -0.292 0.000 0.877 169 V CB 1.667 33.372 31.823 -0.198 0.000 0.996 169 V HN 0.842 nan 8.190 nan 0.000 0.425 170 V N 3.614 123.224 119.914 -0.506 0.000 2.495 170 V HA 0.569 4.690 4.120 0.002 0.000 0.298 170 V C -0.771 175.029 176.094 -0.490 0.000 1.031 170 V CA -0.589 61.366 62.300 -0.575 0.000 0.871 170 V CB 1.970 33.163 31.823 -1.050 0.000 0.988 170 V HN 0.829 nan 8.190 nan 0.000 0.432 171 D N 2.410 122.619 120.400 -0.318 0.000 2.498 171 D HA 0.628 5.269 4.640 0.002 0.000 0.247 171 D C -0.791 175.306 176.300 -0.339 0.000 1.070 171 D CA -0.139 53.693 54.000 -0.279 0.000 0.842 171 D CB 2.440 43.119 40.800 -0.201 0.000 1.361 171 D HN 0.533 nan 8.370 nan 0.000 0.484 172 S N 1.065 116.557 115.700 -0.346 0.000 2.542 172 S HA 0.474 4.945 4.470 0.002 0.000 0.293 172 S C -0.896 173.476 174.600 -0.380 0.000 1.089 172 S CA -0.807 57.227 58.200 -0.277 0.000 0.961 172 S CB 1.859 65.064 63.200 0.008 0.000 1.062 172 S HN 0.350 nan 8.310 nan 0.000 0.483 173 H N 1.627 120.757 119.070 0.100 0.000 2.800 173 H HA 0.408 4.966 4.556 0.004 0.000 0.322 173 H C -1.126 174.303 175.328 0.168 0.000 0.979 173 H CA -0.413 55.707 56.048 0.120 0.000 1.277 173 H CB 0.965 30.781 29.762 0.090 0.000 1.484 173 H HN 0.423 nan 8.280 nan 0.000 0.512 174 M N 2.796 122.595 119.600 0.332 0.000 2.101 174 M HA 0.158 4.640 4.480 0.002 0.000 0.340 174 M C -0.313 176.184 176.300 0.328 0.000 1.057 174 M CA -0.441 55.042 55.300 0.305 0.000 0.984 174 M CB 0.981 33.809 32.600 0.380 0.000 1.560 174 M HN 0.467 nan 8.290 nan 0.000 0.435 175 H N 3.101 122.252 119.070 0.136 0.000 2.481 175 H HA 0.551 5.108 4.556 0.002 0.000 0.333 175 H C -1.817 173.574 175.328 0.105 0.000 1.066 175 H CA -0.572 55.578 56.048 0.171 0.000 1.209 175 H CB 0.717 30.558 29.762 0.132 0.000 1.445 175 H HN 0.497 nan 8.280 nan 0.000 0.488 176 F N 4.179 123.922 119.950 -0.345 0.000 2.422 176 F HA 0.256 4.784 4.527 0.001 0.000 0.333 176 F C 1.598 177.183 175.800 -0.357 0.000 1.095 176 F CA -0.806 57.076 58.000 -0.196 0.000 1.038 176 F CB 1.461 40.412 39.000 -0.081 0.000 1.156 176 F HN 0.481 nan 8.300 nan 0.000 0.483 177 K N 0.778 121.182 120.400 0.007 0.000 2.026 177 K HA -0.009 4.312 4.320 0.002 0.000 0.208 177 K C 0.346 176.969 176.600 0.039 0.000 1.048 177 K CA 0.920 57.210 56.287 0.005 0.000 0.929 177 K CB 0.081 32.616 32.500 0.059 0.000 0.713 177 K HN 0.581 nan 8.250 nan 0.000 0.439 178 S N -0.577 115.170 115.700 0.079 0.000 2.718 178 S HA 0.550 5.021 4.470 0.002 0.000 0.300 178 S C -0.785 173.836 174.600 0.034 0.000 1.117 178 S CA -0.593 57.638 58.200 0.052 0.000 1.002 178 S CB 1.681 64.905 63.200 0.039 0.000 1.092 178 S HN 0.378 nan 8.310 nan 0.000 0.542 179 A N 1.308 124.126 122.820 -0.003 0.000 2.609 179 A HA 0.149 4.470 4.320 0.002 0.000 0.232 179 A C 0.237 177.745 177.584 -0.127 0.000 1.041 179 A CA 0.160 52.162 52.037 -0.059 0.000 0.753 179 A CB -0.688 18.274 19.000 -0.064 0.000 0.966 179 A HN 0.711 nan 8.150 nan 0.000 0.510 180 I N 2.777 123.171 120.570 -0.294 0.000 2.752 180 I HA -0.053 4.118 4.170 0.002 0.000 0.287 180 I C 1.404 177.342 176.117 -0.298 0.000 1.188 180 I CA 0.087 61.072 61.300 -0.525 0.000 1.427 180 I CB 0.198 37.797 38.000 -0.670 0.000 1.365 180 I HN 0.705 nan 8.210 nan 0.000 0.585 181 H N 8.614 127.469 119.070 -0.358 0.000 3.209 181 H HA -0.076 4.481 4.556 0.002 0.000 0.297 181 H C -1.588 173.539 175.328 -0.335 0.000 0.936 181 H CA -0.515 55.252 56.048 -0.469 0.000 1.392 181 H CB 0.878 30.264 29.762 -0.626 0.000 1.349 181 H HN 0.355 nan 8.280 nan 0.000 0.568 182 P HA -0.189 nan 4.420 nan 0.000 0.217 182 P C 1.543 178.747 177.300 -0.160 0.000 1.148 182 P CA 1.956 64.854 63.100 -0.335 0.000 0.828 182 P CB -0.005 31.468 31.700 -0.378 0.000 0.783 183 S N -1.523 114.169 115.700 -0.014 0.000 2.447 183 S HA -0.084 4.388 4.470 0.002 0.000 0.233 183 S C 1.820 176.486 174.600 0.109 0.000 1.006 183 S CA 0.817 59.022 58.200 0.008 0.000 0.957 183 S CB -1.023 62.181 63.200 0.006 0.000 0.773 183 S HN -0.044 nan 8.310 nan 0.000 0.507 184 I N 0.403 121.014 120.570 0.069 0.000 2.628 184 I HA 0.152 4.324 4.170 0.002 0.000 0.255 184 I C 2.082 178.183 176.117 -0.028 0.000 1.119 184 I CA 0.434 61.752 61.300 0.029 0.000 1.448 184 I CB -1.182 36.742 38.000 -0.126 0.000 1.133 184 I HN 0.294 nan 8.210 nan 0.000 0.438 185 L N 0.827 122.003 121.223 -0.079 0.000 2.141 185 L HA -0.127 4.215 4.340 0.002 0.000 0.209 185 L C 2.387 179.231 176.870 -0.044 0.000 1.094 185 L CA 1.690 56.484 54.840 -0.078 0.000 0.763 185 L CB -0.865 41.126 42.059 -0.113 0.000 0.908 185 L HN 0.308 nan 8.230 nan 0.000 0.437 186 Q N -1.711 118.065 119.800 -0.039 0.000 2.408 186 Q HA -0.021 4.320 4.340 0.002 0.000 0.205 186 Q C 1.635 177.636 176.000 0.002 0.000 0.919 186 Q CA 0.054 55.837 55.803 -0.033 0.000 0.932 186 Q CB -0.471 28.231 28.738 -0.060 0.000 1.058 186 Q HN 0.607 nan 8.270 nan 0.000 0.517 187 N N 1.353 120.082 118.700 0.047 0.000 2.020 187 N HA -0.200 4.541 4.740 0.002 0.000 0.199 187 N C 0.363 175.895 175.510 0.037 0.000 1.059 187 N CA 1.783 54.890 53.050 0.096 0.000 0.877 187 N CB -0.135 38.439 38.487 0.145 0.000 1.078 187 N HN 0.335 nan 8.380 nan 0.000 0.452 188 G N -0.051 108.755 108.800 0.010 0.000 2.883 188 G HA2 0.215 4.176 3.960 0.002 0.000 0.219 188 G HA3 0.215 4.176 3.960 0.002 0.000 0.219 188 G C 0.081 174.973 174.900 -0.012 0.000 0.908 188 G CA 0.456 45.556 45.100 -0.000 0.000 0.978 188 G HN 1.037 nan 8.290 nan 0.000 0.365 189 G N 2.835 111.611 108.800 -0.041 0.000 2.576 189 G HA2 0.452 4.413 3.960 0.002 0.000 0.686 189 G HA3 0.452 4.413 3.960 0.002 0.000 0.686 189 G C -1.861 172.929 174.900 -0.183 0.000 1.242 189 G CA -0.041 45.011 45.100 -0.080 0.000 0.819 189 G HN 1.154 nan 8.290 nan 0.000 0.655 190 P HA 0.594 nan 4.420 nan 0.000 0.274 190 P C -0.202 176.658 177.300 -0.732 0.000 1.256 190 P CA -0.473 62.236 63.100 -0.652 0.000 0.795 190 P CB 0.915 31.832 31.700 -1.304 0.000 1.038 191 M N 0.514 119.667 119.600 -0.744 0.000 2.472 191 M HA 0.508 4.990 4.480 0.002 0.000 0.331 191 M C -1.489 174.224 176.300 -0.978 0.000 1.170 191 M CA -0.601 54.270 55.300 -0.715 0.000 1.009 191 M CB 0.530 32.905 32.600 -0.375 0.000 1.672 191 M HN 0.115 nan 8.290 nan 0.000 0.453 192 F N 2.716 122.265 119.950 -0.669 0.000 2.450 192 F HA 0.771 5.300 4.527 0.003 0.000 0.332 192 F C 0.054 175.444 175.800 -0.684 0.000 1.093 192 F CA -0.833 56.709 58.000 -0.763 0.000 1.003 192 F CB 1.697 39.941 39.000 -1.261 0.000 1.151 192 F HN 0.666 nan 8.300 nan 0.000 0.474 193 A N 3.862 126.563 122.820 -0.198 0.000 2.323 193 A HA 0.512 4.834 4.320 0.002 0.000 0.305 193 A C -1.281 176.302 177.584 -0.002 0.000 1.275 193 A CA -0.506 51.444 52.037 -0.144 0.000 0.804 193 A CB -0.024 18.828 19.000 -0.246 0.000 1.152 193 A HN 0.685 nan 8.150 nan 0.000 0.487 194 F N 3.425 123.424 119.950 0.082 0.000 2.467 194 F HA 0.568 5.097 4.527 0.002 0.000 0.362 194 F C 0.485 176.278 175.800 -0.012 0.000 1.090 194 F CA 0.348 58.412 58.000 0.106 0.000 1.202 194 F CB 0.522 39.672 39.000 0.250 0.000 1.113 194 F HN 0.570 nan 8.300 nan 0.000 0.541 195 R N 5.570 125.573 120.500 -0.827 0.000 2.686 195 R HA 0.593 4.934 4.340 0.002 0.000 0.283 195 R C -1.254 174.573 176.300 -0.788 0.000 0.978 195 R CA -1.223 54.498 56.100 -0.633 0.000 0.897 195 R CB 2.529 32.585 30.300 -0.406 0.000 1.192 195 R HN 0.763 nan 8.270 nan 0.000 0.457 196 R N -0.210 120.053 120.500 -0.394 0.000 2.604 196 R HA 0.564 4.905 4.340 0.002 0.000 0.281 196 R C -1.046 175.262 176.300 0.013 0.000 1.020 196 R CA -0.989 54.998 56.100 -0.189 0.000 0.899 196 R CB 1.429 31.684 30.300 -0.075 0.000 1.205 196 R HN 0.297 nan 8.270 nan 0.000 0.450 197 V N -0.234 119.694 119.914 0.024 0.000 2.513 197 V HA 0.521 4.642 4.120 0.002 0.000 0.299 197 V C -0.316 175.833 176.094 0.091 0.000 1.035 197 V CA -1.059 61.290 62.300 0.082 0.000 0.889 197 V CB 1.521 33.405 31.823 0.102 0.000 0.988 197 V HN 0.751 nan 8.190 nan 0.000 0.440 198 E N 2.117 122.379 120.200 0.103 0.000 2.191 198 E HA 0.583 4.934 4.350 0.002 0.000 0.278 198 E C -0.814 175.786 176.600 0.000 0.000 0.972 198 E CA -0.369 56.072 56.400 0.069 0.000 0.804 198 E CB 1.803 31.556 29.700 0.088 0.000 1.110 198 E HN 0.834 nan 8.360 nan 0.000 0.394 199 E N 1.431 121.596 120.200 -0.057 0.000 2.212 199 E HA 0.391 4.742 4.350 0.002 0.000 0.268 199 E C -1.184 175.229 176.600 -0.312 0.000 0.902 199 E CA -0.707 55.496 56.400 -0.329 0.000 0.779 199 E CB 1.558 31.000 29.700 -0.431 0.000 1.172 199 E HN 0.188 nan 8.360 nan 0.000 0.409 200 D N 1.642 121.805 120.400 -0.394 0.000 2.363 200 D HA 0.195 4.836 4.640 0.002 0.000 0.258 200 D C -1.494 174.762 176.300 -0.074 0.000 1.259 200 D CA -0.469 53.432 54.000 -0.165 0.000 0.921 200 D CB 0.185 40.952 40.800 -0.054 0.000 1.201 200 D HN 0.326 nan 8.370 nan 0.000 0.524 201 H N 0.325 119.335 119.070 -0.100 0.000 2.524 201 H HA 0.616 5.174 4.556 0.002 0.000 0.353 201 H C 0.182 175.444 175.328 -0.111 0.000 1.136 201 H CA -0.657 55.284 56.048 -0.178 0.000 1.193 201 H CB 1.916 31.406 29.762 -0.454 0.000 1.558 201 H HN 0.343 nan 8.280 nan 0.000 0.515 202 S N 1.185 116.897 115.700 0.020 0.000 2.795 202 S HA 0.191 4.662 4.470 0.002 0.000 0.308 202 S C 0.723 175.266 174.600 -0.095 0.000 1.098 202 S CA -0.368 57.820 58.200 -0.019 0.000 0.934 202 S CB 0.940 64.132 63.200 -0.014 0.000 1.300 202 S HN 0.688 nan 8.310 nan 0.000 0.566 203 N N -0.681 117.961 118.700 -0.096 0.000 2.299 203 N HA 0.083 4.824 4.740 0.002 0.000 0.187 203 N C 1.065 176.478 175.510 -0.162 0.000 1.099 203 N CA 0.705 53.665 53.050 -0.150 0.000 0.867 203 N CB 0.163 38.582 38.487 -0.113 0.000 0.974 203 N HN 0.727 nan 8.380 nan 0.000 0.477 204 T N -3.731 110.755 114.554 -0.113 0.000 2.964 204 T HA 0.197 4.548 4.350 0.002 0.000 0.250 204 T C 0.137 174.790 174.700 -0.077 0.000 0.982 204 T CA -0.225 61.820 62.100 -0.092 0.000 0.959 204 T CB 0.046 68.879 68.868 -0.058 0.000 1.141 204 T HN 0.019 nan 8.240 nan 0.000 0.494 205 E N 1.341 121.502 120.200 -0.066 0.000 2.145 205 E HA 0.537 4.889 4.350 0.002 0.000 0.262 205 E C -1.669 174.920 176.600 -0.020 0.000 0.883 205 E CA -0.632 55.747 56.400 -0.035 0.000 0.748 205 E CB 1.754 31.447 29.700 -0.012 0.000 1.140 205 E HN 0.209 nan 8.360 nan 0.000 0.417 206 L N 1.739 122.953 121.223 -0.014 0.000 2.325 206 L HA 0.659 5.000 4.340 0.002 0.000 0.278 206 L C 0.401 177.367 176.870 0.159 0.000 1.023 206 L CA -0.438 54.433 54.840 0.053 0.000 0.811 206 L CB 1.968 43.922 42.059 -0.175 0.000 1.249 206 L HN 0.534 nan 8.230 nan 0.000 0.431 207 G N 2.831 111.793 108.800 0.270 0.000 2.719 207 G HA2 0.718 4.679 3.960 0.002 0.000 0.298 207 G HA3 0.718 4.679 3.960 0.002 0.000 0.298 207 G C -1.302 173.642 174.900 0.073 0.000 1.433 207 G CA -0.399 44.772 45.100 0.118 0.000 1.034 207 G HN 0.640 nan 8.290 nan 0.000 0.517 208 I N -0.794 119.824 120.570 0.080 0.000 2.785 208 I HA 0.870 5.041 4.170 0.002 0.000 0.302 208 I C -1.063 175.068 176.117 0.024 0.000 1.069 208 I CA -1.458 59.877 61.300 0.057 0.000 1.045 208 I CB 2.585 40.664 38.000 0.132 0.000 1.236 208 I HN 0.213 nan 8.210 nan 0.000 0.429 209 V N 3.314 123.243 119.914 0.024 0.000 2.483 209 V HA 0.493 4.614 4.120 0.002 0.000 0.297 209 V C -0.482 175.623 176.094 0.020 0.000 1.027 209 V CA -0.355 61.942 62.300 -0.006 0.000 0.855 209 V CB 1.481 33.328 31.823 0.040 0.000 0.995 209 V HN 0.883 nan 8.190 nan 0.000 0.424 210 E N 3.317 123.470 120.200 -0.079 0.000 2.222 210 E HA 0.578 4.929 4.350 0.002 0.000 0.267 210 E C -1.993 174.494 176.600 -0.188 0.000 0.884 210 E CA -0.639 55.747 56.400 -0.022 0.000 0.764 210 E CB 1.938 31.667 29.700 0.048 0.000 1.169 210 E HN 0.612 nan 8.360 nan 0.000 0.413 211 Y N 1.906 122.205 120.300 -0.001 0.000 2.352 211 Y HA 0.313 4.864 4.550 0.002 0.000 0.339 211 Y C -0.219 175.587 175.900 -0.155 0.000 0.992 211 Y CA -0.557 57.512 58.100 -0.052 0.000 1.100 211 Y CB 2.025 40.530 38.460 0.074 0.000 1.192 211 Y HN 0.380 nan 8.280 nan 0.000 0.458 212 Q N 3.635 123.326 119.800 -0.181 0.000 2.321 212 Q HA 0.450 4.792 4.340 0.002 0.000 0.270 212 Q C -1.543 174.253 176.000 -0.339 0.000 1.032 212 Q CA -0.842 54.853 55.803 -0.180 0.000 0.784 212 Q CB 2.300 30.999 28.738 -0.064 0.000 1.264 212 Q HN 0.624 nan 8.270 nan 0.000 0.448 213 H N 0.789 119.995 119.070 0.226 0.000 3.013 213 H HA 0.475 5.032 4.556 0.002 0.000 0.326 213 H C -1.000 174.405 175.328 0.129 0.000 0.973 213 H CA -0.470 55.689 56.048 0.184 0.000 1.369 213 H CB 1.517 31.409 29.762 0.217 0.000 1.598 213 H HN 0.754 nan 8.280 nan 0.000 0.518 214 A N 3.694 126.478 122.820 -0.060 0.000 2.293 214 A HA 0.746 5.067 4.320 0.002 0.000 0.302 214 A C -0.644 176.900 177.584 -0.068 0.000 1.119 214 A CA -0.442 51.398 52.037 -0.328 0.000 0.823 214 A CB 0.306 18.549 19.000 -1.261 0.000 1.097 214 A HN 0.581 nan 8.150 nan 0.000 0.491 215 F N -0.606 119.237 119.950 -0.179 0.000 2.678 215 F HA 0.641 5.170 4.527 0.003 0.000 0.308 215 F C 0.215 175.993 175.800 -0.037 0.000 1.118 215 F CA -1.076 56.867 58.000 -0.095 0.000 0.959 215 F CB 1.210 40.190 39.000 -0.033 0.000 1.305 215 F HN 0.359 nan 8.300 nan 0.000 0.443 216 K N 0.378 120.807 120.400 0.049 0.000 2.168 216 K HA 0.178 4.499 4.320 0.002 0.000 0.201 216 K C 0.290 177.088 176.600 0.331 0.000 1.049 216 K CA 1.298 57.629 56.287 0.074 0.000 0.974 216 K CB 0.084 32.574 32.500 -0.017 0.000 0.792 216 K HN 0.865 nan 8.250 nan 0.000 0.463 217 T N 0.833 115.602 114.554 0.358 0.000 2.893 217 T HA 0.490 4.841 4.350 0.002 0.000 0.291 217 T C -2.828 171.967 174.700 0.159 0.000 1.028 217 T CA -1.960 60.306 62.100 0.277 0.000 0.995 217 T CB 2.579 71.519 68.868 0.120 0.000 1.051 217 T HN -0.156 nan 8.240 nan 0.000 0.470 218 P HA 0.381 nan 4.420 nan 0.000 0.281 218 P C -0.554 176.612 177.300 -0.223 0.000 1.249 218 P CA -0.378 62.471 63.100 -0.418 0.000 0.810 218 P CB 0.647 32.052 31.700 -0.492 0.000 1.008 219 D N 0.000 120.258 120.400 -0.236 0.000 6.856 219 D HA 0.000 4.641 4.640 0.002 0.000 0.175 219 D CA 0.000 53.909 54.000 -0.151 0.000 0.868 219 D CB 0.000 40.708 40.800 -0.153 0.000 0.688 219 D HN 0.000 nan 8.370 nan 0.000 0.683