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 3ih4_1_A DATA FIRST_RESID -1 DATA SEQUENCE GHXLSKRDAI LKAAVEVFGK KGYDRATTDE IAEKAGVAKG LIFHYFKNKE DATA SEQUENCE ELYYQAYXSV TEKLQKEFEN FLXKNRNRDI FDFXERWIEK KLEYSASHPE DATA SEQUENCE EADFLITLVS VDEGLRKRIL LDLEKSQRVF FDFVREKLKD LDLAEDVTEE DATA SEQUENCE IALKFLXWFF SGFEEVYLRT YQGKPELLKR DXNTLVEEVK VXLRILKKGX DATA SEQUENCE TK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.972 3.960 0.020 0.000 0.244 -1 G C 0.000 174.767 174.900 -0.221 0.000 0.946 -1 G CA 0.000 44.938 45.100 -0.270 0.000 0.502 3 S N 1.113 116.804 115.700 -0.016 0.000 2.553 3 S HA 0.083 4.566 4.470 0.020 0.000 0.271 3 S C 0.878 175.442 174.600 -0.061 0.000 1.362 3 S CA -0.179 58.000 58.200 -0.034 0.000 1.010 3 S CB 0.697 63.863 63.200 -0.057 0.000 0.865 3 S HN 0.684 nan 8.310 nan 0.000 0.543 4 K N 0.972 121.319 120.400 -0.088 0.000 2.211 4 K HA -0.063 4.269 4.320 0.020 0.000 0.203 4 K C 2.288 178.760 176.600 -0.213 0.000 1.050 4 K CA 1.116 57.345 56.287 -0.097 0.000 0.945 4 K CB -0.342 32.155 32.500 -0.006 0.000 0.732 4 K HN 0.724 nan 8.250 nan 0.000 0.451 5 R N 1.262 121.516 120.500 -0.409 0.000 2.075 5 R HA -0.115 4.238 4.340 0.020 0.000 0.232 5 R C 1.243 177.514 176.300 -0.048 0.000 1.126 5 R CA 1.560 57.447 56.100 -0.355 0.000 0.963 5 R CB 0.089 30.101 30.300 -0.480 0.000 0.858 5 R HN 0.031 nan 8.270 nan 0.000 0.435 6 D N 0.051 120.415 120.400 -0.061 0.000 2.234 6 D HA -0.030 4.622 4.640 0.020 0.000 0.205 6 D C 1.571 177.855 176.300 -0.027 0.000 0.962 6 D CA 1.122 55.107 54.000 -0.025 0.000 0.855 6 D CB 0.015 40.799 40.800 -0.026 0.000 0.951 6 D HN 0.353 nan 8.370 nan 0.000 0.500 7 A N 0.557 123.360 122.820 -0.028 0.000 1.898 7 A HA -0.095 4.237 4.320 0.020 0.000 0.216 7 A C 2.292 179.865 177.584 -0.020 0.000 1.181 7 A CA 0.724 52.748 52.037 -0.021 0.000 0.620 7 A CB -0.582 18.411 19.000 -0.010 0.000 0.819 7 A HN 0.161 nan 8.150 nan 0.000 0.442 8 I N -0.224 120.352 120.570 0.010 0.000 2.179 8 I HA -0.257 3.925 4.170 0.020 0.000 0.242 8 I C 2.353 178.428 176.117 -0.070 0.000 1.088 8 I CA 1.154 62.468 61.300 0.024 0.000 1.357 8 I CB -0.338 37.776 38.000 0.190 0.000 1.051 8 I HN 0.275 nan 8.210 nan 0.000 0.409 9 L N 0.621 121.805 121.223 -0.066 0.000 2.083 9 L HA -0.243 4.109 4.340 0.020 0.000 0.209 9 L C 2.633 179.404 176.870 -0.165 0.000 1.083 9 L CA 1.422 56.177 54.840 -0.142 0.000 0.752 9 L CB -0.604 41.410 42.059 -0.075 0.000 0.899 9 L HN 0.292 nan 8.230 nan 0.000 0.433 10 K N 0.561 120.892 120.400 -0.114 0.000 2.062 10 K HA -0.147 4.185 4.320 0.020 0.000 0.205 10 K C 2.160 178.682 176.600 -0.131 0.000 1.051 10 K CA 1.220 57.436 56.287 -0.118 0.000 0.941 10 K CB -0.044 32.412 32.500 -0.073 0.000 0.719 10 K HN 0.223 nan 8.250 nan 0.000 0.440 11 A N 1.240 123.991 122.820 -0.114 0.000 1.933 11 A HA -0.089 4.243 4.320 0.020 0.000 0.218 11 A C 2.328 179.800 177.584 -0.187 0.000 1.175 11 A CA 1.795 53.758 52.037 -0.123 0.000 0.628 11 A CB -0.752 18.192 19.000 -0.094 0.000 0.814 11 A HN 0.502 nan 8.150 nan 0.000 0.444 12 A N -0.427 122.260 122.820 -0.222 0.000 1.865 12 A HA -0.053 4.280 4.320 0.020 0.000 0.217 12 A C 2.236 179.676 177.584 -0.240 0.000 1.191 12 A CA 1.905 53.770 52.037 -0.287 0.000 0.623 12 A CB -1.152 17.755 19.000 -0.154 0.000 0.826 12 A HN 0.421 nan 8.150 nan 0.000 0.444 13 V N 0.189 119.873 119.914 -0.382 0.000 2.282 13 V HA -0.346 3.786 4.120 0.020 0.000 0.249 13 V C 2.473 178.460 176.094 -0.178 0.000 1.057 13 V CA 2.583 64.524 62.300 -0.599 0.000 1.032 13 V CB -0.993 30.497 31.823 -0.555 0.000 0.645 13 V HN 0.680 nan 8.190 nan 0.000 0.447 14 E N -0.396 119.730 120.200 -0.123 0.000 2.058 14 E HA -0.193 4.169 4.350 0.020 0.000 0.194 14 E C 2.185 178.777 176.600 -0.013 0.000 0.997 14 E CA 1.734 58.107 56.400 -0.045 0.000 0.801 14 E CB -0.254 29.409 29.700 -0.062 0.000 0.746 14 E HN 0.467 nan 8.360 nan 0.000 0.450 15 V N 0.455 120.317 119.914 -0.087 0.000 2.407 15 V HA -0.181 3.951 4.120 0.020 0.000 0.245 15 V C 1.883 177.979 176.094 0.004 0.000 1.041 15 V CA 1.325 63.563 62.300 -0.103 0.000 1.040 15 V CB -0.457 31.223 31.823 -0.239 0.000 0.671 15 V HN 0.157 nan 8.190 nan 0.000 0.455 16 F N 1.788 121.824 119.950 0.143 0.000 2.102 16 F HA -0.056 4.483 4.527 0.020 0.000 0.298 16 F C 2.482 178.482 175.800 0.333 0.000 1.105 16 F CA 1.476 59.666 58.000 0.318 0.000 1.239 16 F CB -1.495 37.842 39.000 0.561 0.000 0.991 16 F HN 0.202 nan 8.300 nan 0.000 0.474 17 G N -0.518 108.590 108.800 0.513 0.000 2.450 17 G HA2 -0.242 3.730 3.960 0.020 0.000 0.220 17 G HA3 -0.242 3.730 3.960 0.020 0.000 0.220 17 G C 1.789 176.815 174.900 0.210 0.000 1.130 17 G CA 0.812 46.123 45.100 0.351 0.000 0.760 17 G HN 0.289 nan 8.290 nan 0.000 0.557 18 K N -0.022 120.473 120.400 0.158 0.000 2.044 18 K HA 0.068 4.400 4.320 0.020 0.000 0.204 18 K C 2.291 178.952 176.600 0.101 0.000 1.049 18 K CA 0.988 57.334 56.287 0.098 0.000 0.945 18 K CB -0.003 32.529 32.500 0.054 0.000 0.724 18 K HN 0.188 nan 8.250 nan 0.000 0.440 19 K N -0.376 120.099 120.400 0.125 0.000 2.370 19 K HA 0.150 4.482 4.320 0.020 0.000 0.194 19 K C 0.464 177.156 176.600 0.153 0.000 1.070 19 K CA 0.434 56.786 56.287 0.109 0.000 0.998 19 K CB 1.325 33.868 32.500 0.072 0.000 0.911 19 K HN 0.262 nan 8.250 nan 0.000 0.533 20 G N 1.256 110.206 108.800 0.250 0.000 2.746 20 G HA2 -0.334 3.638 3.960 0.020 0.000 0.685 20 G HA3 -0.334 3.638 3.960 0.020 0.000 0.685 20 G C 0.007 175.148 174.900 0.401 0.000 1.350 20 G CA -0.110 45.164 45.100 0.290 0.000 0.837 20 G HN 0.138 nan 8.290 nan 0.000 0.564 21 Y N 0.528 120.948 120.300 0.201 0.000 2.097 21 Y HA -0.126 4.436 4.550 0.020 0.000 0.282 21 Y C 2.578 178.585 175.900 0.178 0.000 1.152 21 Y CA 2.899 61.080 58.100 0.135 0.000 1.136 21 Y CB -0.062 38.223 38.460 -0.292 0.000 0.975 21 Y HN 0.561 nan 8.280 nan 0.000 0.498 22 D N -0.565 119.851 120.400 0.027 0.000 2.149 22 D HA -0.091 4.561 4.640 0.020 0.000 0.201 22 D C 2.271 178.538 176.300 -0.054 0.000 0.972 22 D CA 1.194 55.154 54.000 -0.068 0.000 0.835 22 D CB -0.189 40.639 40.800 0.046 0.000 0.966 22 D HN 0.390 nan 8.370 nan 0.000 0.476 23 R N 0.478 120.986 120.500 0.015 0.000 2.161 23 R HA 0.201 4.553 4.340 0.020 0.000 0.213 23 R C 0.912 177.213 176.300 0.002 0.000 1.055 23 R CA 0.114 56.222 56.100 0.013 0.000 0.996 23 R CB 0.158 30.479 30.300 0.034 0.000 0.901 23 R HN -0.009 nan 8.270 nan 0.000 0.456 24 A N 1.381 124.217 122.820 0.027 0.000 2.445 24 A HA 0.163 4.495 4.320 0.020 0.000 0.242 24 A C 0.319 177.858 177.584 -0.075 0.000 1.075 24 A CA 0.178 52.193 52.037 -0.036 0.000 0.777 24 A CB 0.266 19.221 19.000 -0.076 0.000 1.013 24 A HN 0.295 nan 8.150 nan 0.000 0.493 25 T N -1.459 113.035 114.554 -0.100 0.000 2.856 25 T HA 0.475 4.837 4.350 0.020 0.000 0.283 25 T C 1.042 175.683 174.700 -0.099 0.000 1.008 25 T CA 0.116 62.171 62.100 -0.074 0.000 0.997 25 T CB 1.235 70.075 68.868 -0.046 0.000 0.992 25 T HN 1.087 nan 8.240 nan 0.000 0.454 26 T N -0.299 114.229 114.554 -0.044 0.000 2.881 26 T HA -0.110 4.253 4.350 0.020 0.000 0.270 26 T C 0.995 175.689 174.700 -0.009 0.000 1.068 26 T CA 1.552 63.641 62.100 -0.018 0.000 1.131 26 T CB -0.771 68.138 68.868 0.068 0.000 0.871 26 T HN 0.702 nan 8.240 nan 0.000 0.479 27 D N 2.050 122.445 120.400 -0.008 0.000 2.117 27 D HA -0.127 4.525 4.640 0.020 0.000 0.197 27 D C 2.312 178.599 176.300 -0.021 0.000 0.987 27 D CA 1.544 55.541 54.000 -0.004 0.000 0.829 27 D CB -0.179 40.618 40.800 -0.005 0.000 0.961 27 D HN 0.832 nan 8.370 nan 0.000 0.460 28 E N 0.782 120.954 120.200 -0.046 0.000 2.230 28 E HA -0.076 4.286 4.350 0.020 0.000 0.192 28 E C 2.018 178.573 176.600 -0.076 0.000 0.987 28 E CA 0.380 56.747 56.400 -0.055 0.000 0.841 28 E CB -0.229 29.435 29.700 -0.060 0.000 0.783 28 E HN 0.311 nan 8.360 nan 0.000 0.481 29 I N 1.954 122.459 120.570 -0.110 0.000 2.226 29 I HA -0.247 3.935 4.170 0.020 0.000 0.245 29 I C 2.730 178.812 176.117 -0.058 0.000 1.100 29 I CA 1.283 62.506 61.300 -0.129 0.000 1.374 29 I CB -0.331 37.547 38.000 -0.204 0.000 1.057 29 I HN 0.207 nan 8.210 nan 0.000 0.413 30 A N 0.694 123.503 122.820 -0.018 0.000 1.898 30 A HA -0.216 4.116 4.320 0.020 0.000 0.216 30 A C 2.439 180.030 177.584 0.011 0.000 1.181 30 A CA 2.078 54.128 52.037 0.022 0.000 0.620 30 A CB -1.085 17.945 19.000 0.050 0.000 0.819 30 A HN 0.439 nan 8.150 nan 0.000 0.442 31 E N 0.216 120.414 120.200 -0.003 0.000 2.085 31 E HA -0.257 4.105 4.350 0.020 0.000 0.194 31 E C 2.033 178.625 176.600 -0.013 0.000 0.994 31 E CA 1.970 58.366 56.400 -0.006 0.000 0.801 31 E CB -0.632 29.061 29.700 -0.012 0.000 0.743 31 E HN 0.736 nan 8.360 nan 0.000 0.453 32 K N -0.701 119.682 120.400 -0.027 0.000 2.155 32 K HA 0.150 4.482 4.320 0.020 0.000 0.203 32 K C 2.276 178.859 176.600 -0.028 0.000 1.052 32 K CA 0.852 57.119 56.287 -0.034 0.000 0.948 32 K CB -0.140 32.328 32.500 -0.054 0.000 0.728 32 K HN 0.338 nan 8.250 nan 0.000 0.448 33 A N 0.283 123.090 122.820 -0.021 0.000 2.167 33 A HA 0.154 4.487 4.320 0.020 0.000 0.214 33 A C 1.107 178.695 177.584 0.007 0.000 1.151 33 A CA 0.750 52.782 52.037 -0.007 0.000 0.735 33 A CB -0.454 18.550 19.000 0.007 0.000 0.802 33 A HN 0.435 nan 8.150 nan 0.000 0.467 34 G N -0.494 108.311 108.800 0.008 0.000 2.333 34 G HA2 -0.002 3.970 3.960 0.020 0.000 0.296 34 G HA3 -0.002 3.970 3.960 0.020 0.000 0.296 34 G C 0.124 175.041 174.900 0.028 0.000 1.059 34 G CA 0.756 45.864 45.100 0.013 0.000 1.050 34 G HN 1.829 nan 8.290 nan 0.000 0.508 35 V N -3.582 116.356 119.914 0.040 0.000 3.141 35 V HA 0.986 5.118 4.120 0.020 0.000 0.312 35 V C 0.539 176.670 176.094 0.062 0.000 1.157 35 V CA -0.798 61.539 62.300 0.062 0.000 1.041 35 V CB 1.611 33.492 31.823 0.097 0.000 1.071 35 V HN 1.867 nan 8.190 nan 0.000 0.441 36 A N 1.221 124.083 122.820 0.069 0.000 2.425 36 A HA 0.447 4.779 4.320 0.020 0.000 0.249 36 A C 1.305 178.938 177.584 0.082 0.000 1.084 36 A CA 0.275 52.348 52.037 0.061 0.000 0.781 36 A CB 0.524 19.555 19.000 0.051 0.000 1.019 36 A HN 1.052 nan 8.150 nan 0.000 0.490 37 K N 2.377 122.816 120.400 0.065 0.000 2.074 37 K HA -0.153 4.180 4.320 0.020 0.000 0.209 37 K C 2.208 178.877 176.600 0.115 0.000 1.048 37 K CA 1.847 58.179 56.287 0.076 0.000 0.926 37 K CB -0.938 31.589 32.500 0.045 0.000 0.713 37 K HN 1.034 nan 8.250 nan 0.000 0.444 38 G N 0.195 109.056 108.800 0.102 0.000 2.535 38 G HA2 -0.161 3.811 3.960 0.020 0.000 0.218 38 G HA3 -0.161 3.811 3.960 0.020 0.000 0.218 38 G C 1.286 176.324 174.900 0.230 0.000 1.122 38 G CA 0.476 45.666 45.100 0.150 0.000 0.769 38 G HN 0.299 nan 8.290 nan 0.000 0.549 39 L N 0.219 121.561 121.223 0.199 0.000 2.313 39 L HA 0.316 4.668 4.340 0.020 0.000 0.214 39 L C 2.482 179.569 176.870 0.362 0.000 1.119 39 L CA 0.787 55.767 54.840 0.233 0.000 0.809 39 L CB -0.225 41.961 42.059 0.212 0.000 0.933 39 L HN 0.221 nan 8.230 nan 0.000 0.449 40 I N -1.738 119.048 120.570 0.361 0.000 2.233 40 I HA -0.297 3.885 4.170 0.020 0.000 0.243 40 I C 2.288 178.669 176.117 0.441 0.000 1.093 40 I CA 1.229 62.805 61.300 0.460 0.000 1.380 40 I CB -0.386 37.824 38.000 0.350 0.000 1.067 40 I HN 0.240 nan 8.210 nan 0.000 0.413 41 F N 1.374 121.458 119.950 0.223 0.000 2.115 41 F HA -0.374 4.168 4.527 0.025 0.000 0.300 41 F C 2.555 178.416 175.800 0.102 0.000 1.092 41 F CA 2.409 60.505 58.000 0.159 0.000 1.245 41 F CB -0.572 38.494 39.000 0.109 0.000 0.995 41 F HN 0.141 nan 8.300 nan 0.000 0.481 42 H N -1.343 117.678 119.070 -0.081 0.000 2.321 42 H HA -0.198 4.371 4.556 0.022 0.000 0.300 42 H C 1.891 176.918 175.328 -0.503 0.000 1.087 42 H CA 2.673 58.505 56.048 -0.359 0.000 1.319 42 H CB -0.600 28.962 29.762 -0.332 0.000 1.379 42 H HN 0.441 nan 8.280 nan 0.000 0.501 43 Y N -2.088 118.072 120.300 -0.234 0.000 2.448 43 Y HA 0.066 4.626 4.550 0.016 0.000 0.289 43 Y C 1.052 176.417 175.900 -0.892 0.000 1.114 43 Y CA 0.550 58.269 58.100 -0.635 0.000 1.235 43 Y CB 0.424 38.408 38.460 -0.793 0.000 1.045 43 Y HN 0.176 nan 8.280 nan 0.000 0.554 44 F N -1.701 118.306 119.950 0.095 0.000 2.817 44 F HA 0.221 4.759 4.527 0.019 0.000 0.333 44 F C 1.515 177.337 175.800 0.037 0.000 1.085 44 F CA -0.008 58.050 58.000 0.096 0.000 1.170 44 F CB 0.446 39.554 39.000 0.181 0.000 1.066 44 F HN -0.273 nan 8.300 nan 0.000 0.564 45 K N 1.194 121.612 120.400 0.030 0.000 9.188 45 K HA -0.354 3.978 4.320 0.020 0.000 0.503 45 K C -0.624 176.131 176.600 0.258 0.000 0.367 45 K CA 2.245 58.524 56.287 -0.015 0.000 1.958 45 K CB -1.472 31.011 32.500 -0.029 0.000 0.698 45 K HN 0.574 nan 8.250 nan 0.000 1.029 46 N N -0.845 118.012 118.700 0.262 0.000 2.774 46 N HA 0.247 4.999 4.740 0.020 0.000 0.264 46 N C -0.028 175.656 175.510 0.290 0.000 1.415 46 N CA -0.418 52.792 53.050 0.267 0.000 0.815 46 N CB 1.150 39.766 38.487 0.214 0.000 1.514 46 N HN 0.188 nan 8.380 nan 0.000 0.523 47 K N -0.173 120.390 120.400 0.272 0.000 2.103 47 K HA -0.202 4.131 4.320 0.020 0.000 0.207 47 K C 1.363 178.236 176.600 0.455 0.000 1.048 47 K CA 1.630 58.118 56.287 0.335 0.000 0.930 47 K CB -0.047 32.588 32.500 0.225 0.000 0.716 47 K HN 0.697 nan 8.250 nan 0.000 0.444 48 E N 0.406 120.845 120.200 0.398 0.000 2.038 48 E HA -0.269 4.094 4.350 0.020 0.000 0.195 48 E C 1.877 178.669 176.600 0.321 0.000 1.000 48 E CA 1.651 58.268 56.400 0.362 0.000 0.803 48 E CB -0.031 29.802 29.700 0.223 0.000 0.750 48 E HN 0.287 nan 8.360 nan 0.000 0.448 49 E N 0.244 120.614 120.200 0.285 0.000 2.110 49 E HA -0.178 4.184 4.350 0.020 0.000 0.193 49 E C 1.952 178.776 176.600 0.374 0.000 0.988 49 E CA 0.733 57.320 56.400 0.313 0.000 0.804 49 E CB -0.292 29.565 29.700 0.261 0.000 0.745 49 E HN 0.291 nan 8.360 nan 0.000 0.458 50 L N -0.171 121.234 121.223 0.302 0.000 2.017 50 L HA -0.152 4.200 4.340 0.020 0.000 0.208 50 L C 2.128 179.111 176.870 0.188 0.000 1.073 50 L CA 2.025 56.889 54.840 0.039 0.000 0.745 50 L CB -1.089 41.005 42.059 0.057 0.000 0.894 50 L HN 0.328 nan 8.230 nan 0.000 0.432 51 Y N -1.368 119.053 120.300 0.202 0.000 2.165 51 Y HA -0.357 4.205 4.550 0.020 0.000 0.286 51 Y C 2.557 178.543 175.900 0.144 0.000 1.155 51 Y CA 2.239 60.338 58.100 -0.002 0.000 1.164 51 Y CB -0.521 37.784 38.460 -0.257 0.000 0.978 51 Y HN 0.414 nan 8.280 nan 0.000 0.513 52 Y N 0.585 121.019 120.300 0.224 0.000 2.145 52 Y HA -0.262 4.295 4.550 0.012 0.000 0.286 52 Y C 2.365 178.352 175.900 0.144 0.000 1.145 52 Y CA 2.062 60.263 58.100 0.169 0.000 1.148 52 Y CB -0.487 38.060 38.460 0.145 0.000 0.981 52 Y HN 0.117 nan 8.280 nan 0.000 0.507 53 Q N 0.289 120.192 119.800 0.171 0.000 2.119 53 Q HA -0.116 4.236 4.340 0.020 0.000 0.201 53 Q C 2.548 178.544 176.000 -0.006 0.000 0.972 53 Q CA 1.377 57.240 55.803 0.100 0.000 0.847 53 Q CB -0.859 28.086 28.738 0.344 0.000 0.903 53 Q HN 0.638 nan 8.270 nan 0.000 0.433 54 A N -0.111 122.685 122.820 -0.040 0.000 1.902 54 A HA -0.147 4.185 4.320 0.020 0.000 0.217 54 A C 1.193 178.788 177.584 0.018 0.000 1.181 54 A CA 0.615 52.585 52.037 -0.111 0.000 0.623 54 A CB -0.645 18.212 19.000 -0.238 0.000 0.818 54 A HN 0.311 nan 8.150 nan 0.000 0.443 58 V N 3.191 123.077 119.914 -0.045 0.000 2.283 58 V HA -0.074 4.058 4.120 0.020 0.000 0.243 58 V C 3.070 179.122 176.094 -0.070 0.000 1.039 58 V CA 2.660 64.934 62.300 -0.042 0.000 1.016 58 V CB -1.346 30.463 31.823 -0.023 0.000 0.650 58 V HN 0.870 nan 8.190 nan 0.000 0.449 59 T N -1.994 112.493 114.554 -0.112 0.000 2.833 59 T HA -0.256 4.106 4.350 0.020 0.000 0.269 59 T C 1.694 176.379 174.700 -0.025 0.000 1.054 59 T CA 1.785 63.840 62.100 -0.075 0.000 1.135 59 T CB -0.380 68.471 68.868 -0.029 0.000 0.869 59 T HN 0.539 nan 8.240 nan 0.000 0.466 60 E N 0.860 121.053 120.200 -0.012 0.000 2.150 60 E HA -0.082 4.280 4.350 0.020 0.000 0.193 60 E C 2.298 178.906 176.600 0.012 0.000 0.985 60 E CA 0.724 57.130 56.400 0.010 0.000 0.814 60 E CB -0.063 29.645 29.700 0.013 0.000 0.752 60 E HN 0.552 nan 8.360 nan 0.000 0.466 61 K N 0.461 120.863 120.400 0.003 0.000 2.026 61 K HA -0.134 4.198 4.320 0.020 0.000 0.208 61 K C 2.122 178.706 176.600 -0.027 0.000 1.048 61 K CA 0.953 57.246 56.287 0.010 0.000 0.929 61 K CB 0.010 32.530 32.500 0.033 0.000 0.713 61 K HN 0.099 nan 8.250 nan 0.000 0.439 62 L N 0.415 121.592 121.223 -0.077 0.000 2.056 62 L HA -0.179 4.173 4.340 0.020 0.000 0.207 62 L C 2.661 179.551 176.870 0.035 0.000 1.078 62 L CA 1.035 55.803 54.840 -0.121 0.000 0.749 62 L CB -0.536 41.438 42.059 -0.141 0.000 0.901 62 L HN 0.237 nan 8.230 nan 0.000 0.433 63 Q N 0.641 120.472 119.800 0.051 0.000 2.124 63 Q HA -0.183 4.169 4.340 0.020 0.000 0.202 63 Q C 2.174 178.251 176.000 0.129 0.000 0.977 63 Q CA 1.555 57.427 55.803 0.115 0.000 0.850 63 Q CB 0.033 28.821 28.738 0.084 0.000 0.901 63 Q HN 0.223 nan 8.270 nan 0.000 0.429 64 K N 0.336 120.780 120.400 0.073 0.000 2.026 64 K HA -0.130 4.202 4.320 0.020 0.000 0.208 64 K C 1.886 178.519 176.600 0.054 0.000 1.048 64 K CA 1.252 57.571 56.287 0.053 0.000 0.929 64 K CB -0.216 32.308 32.500 0.040 0.000 0.713 64 K HN 0.343 nan 8.250 nan 0.000 0.439 65 E N 0.408 120.653 120.200 0.076 0.000 2.049 65 E HA -0.204 4.158 4.350 0.020 0.000 0.198 65 E C 1.948 178.619 176.600 0.118 0.000 1.007 65 E CA 1.046 57.520 56.400 0.123 0.000 0.809 65 E CB -0.468 29.303 29.700 0.118 0.000 0.749 65 E HN 0.247 nan 8.360 nan 0.000 0.450 66 F N 2.228 122.149 119.950 -0.048 0.000 2.075 66 F HA -0.156 4.382 4.527 0.017 0.000 0.297 66 F C 2.135 177.776 175.800 -0.266 0.000 1.113 66 F CA 1.682 59.446 58.000 -0.392 0.000 1.218 66 F CB -0.149 38.666 39.000 -0.308 0.000 0.984 66 F HN -0.035 nan 8.300 nan 0.000 0.472 67 E N -0.153 119.883 120.200 -0.274 0.000 2.204 67 E HA -0.205 4.157 4.350 0.020 0.000 0.194 67 E C 1.811 178.242 176.600 -0.283 0.000 0.989 67 E CA 1.003 57.208 56.400 -0.325 0.000 0.824 67 E CB -0.313 29.343 29.700 -0.074 0.000 0.756 67 E HN 0.428 nan 8.360 nan 0.000 0.477 68 N N 0.792 119.388 118.700 -0.173 0.000 2.043 68 N HA -0.187 4.565 4.740 0.020 0.000 0.193 68 N C 1.480 176.883 175.510 -0.179 0.000 1.037 68 N CA 1.050 54.026 53.050 -0.122 0.000 0.851 68 N CB -0.478 37.994 38.487 -0.025 0.000 1.027 68 N HN 0.134 nan 8.380 nan 0.000 0.422 69 F N 1.183 120.898 119.950 -0.392 0.000 2.075 69 F HA -0.018 4.521 4.527 0.019 0.000 0.297 69 F C 1.195 176.682 175.800 -0.522 0.000 1.113 69 F CA 0.335 58.068 58.000 -0.446 0.000 1.218 69 F CB -0.597 38.024 39.000 -0.632 0.000 0.984 69 F HN 0.022 nan 8.300 nan 0.000 0.472 73 N N 1.070 119.525 118.700 -0.410 0.000 2.177 73 N HA 0.064 4.816 4.740 0.020 0.000 0.218 73 N C 0.990 176.540 175.510 0.066 0.000 1.182 73 N CA -0.055 52.804 53.050 -0.318 0.000 0.882 73 N CB 0.646 38.596 38.487 -0.895 0.000 1.052 73 N HN 0.175 nan 8.380 nan 0.000 0.519 74 R N 1.587 122.090 120.500 0.005 0.000 2.153 74 R HA -0.088 4.264 4.340 0.020 0.000 0.252 74 R C 0.765 177.195 176.300 0.216 0.000 1.158 74 R CA 1.569 57.719 56.100 0.083 0.000 0.975 74 R CB 0.032 30.317 30.300 -0.025 0.000 0.871 74 R HN 0.108 nan 8.270 nan 0.000 0.450 75 N N 0.631 119.398 118.700 0.111 0.000 2.461 75 N HA -0.021 4.731 4.740 0.020 0.000 0.188 75 N C -0.086 175.485 175.510 0.102 0.000 1.134 75 N CA 0.365 53.467 53.050 0.086 0.000 0.878 75 N CB 0.101 38.609 38.487 0.036 0.000 0.972 75 N HN 0.225 nan 8.380 nan 0.000 0.456 76 R N 1.063 121.665 120.500 0.170 0.000 2.679 76 R HA 0.044 4.396 4.340 0.020 0.000 0.269 76 R C -0.017 176.387 176.300 0.173 0.000 1.076 76 R CA -0.514 55.695 56.100 0.181 0.000 1.160 76 R CB 0.384 30.836 30.300 0.253 0.000 1.054 76 R HN 0.093 nan 8.270 nan 0.000 0.507 77 D N 1.021 121.507 120.400 0.143 0.000 2.488 77 D HA -0.108 4.544 4.640 0.020 0.000 0.238 77 D C 1.019 177.424 176.300 0.176 0.000 1.138 77 D CA -0.061 54.015 54.000 0.127 0.000 0.873 77 D CB 0.634 41.519 40.800 0.141 0.000 1.183 77 D HN 0.372 nan 8.370 nan 0.000 0.458 78 I N 3.959 124.557 120.570 0.048 0.000 2.226 78 I HA -0.151 4.031 4.170 0.020 0.000 0.245 78 I C 1.419 177.551 176.117 0.025 0.000 1.100 78 I CA 1.415 62.690 61.300 -0.042 0.000 1.374 78 I CB -0.453 37.331 38.000 -0.360 0.000 1.057 78 I HN 0.587 nan 8.210 nan 0.000 0.413 79 F N 0.734 120.746 119.950 0.103 0.000 2.095 79 F HA -0.247 4.293 4.527 0.022 0.000 0.298 79 F C 2.453 178.347 175.800 0.157 0.000 1.104 79 F CA 2.012 60.069 58.000 0.095 0.000 1.232 79 F CB -1.005 38.002 39.000 0.012 0.000 0.987 79 F HN 0.154 nan 8.300 nan 0.000 0.475 80 D N -0.045 120.557 120.400 0.338 0.000 2.116 80 D HA -0.230 4.422 4.640 0.020 0.000 0.193 80 D C 1.085 177.580 176.300 0.326 0.000 0.998 80 D CA 0.681 54.842 54.000 0.268 0.000 0.836 80 D CB -0.427 40.502 40.800 0.215 0.000 0.951 80 D HN 0.098 nan 8.370 nan 0.000 0.449 84 R N 0.558 121.164 120.500 0.178 0.000 2.096 84 R HA -0.001 4.351 4.340 0.020 0.000 0.235 84 R C 2.164 178.511 176.300 0.078 0.000 1.127 84 R CA 1.825 58.031 56.100 0.177 0.000 0.968 84 R CB -0.255 30.221 30.300 0.293 0.000 0.861 84 R HN 0.343 nan 8.270 nan 0.000 0.440 85 W N 1.161 122.274 121.300 -0.312 0.000 2.407 85 W HA -0.125 4.547 4.660 0.020 0.000 0.305 85 W C 1.566 177.949 176.519 -0.228 0.000 1.196 85 W CA 0.944 57.884 57.345 -0.674 0.000 1.311 85 W CB -0.056 28.974 29.460 -0.717 0.000 1.135 85 W HN 0.010 nan 8.180 nan 0.000 0.514 86 I N 0.945 121.461 120.570 -0.090 0.000 2.163 86 I HA -0.366 3.816 4.170 0.020 0.000 0.243 86 I C 2.429 178.438 176.117 -0.181 0.000 1.085 86 I CA 1.841 63.066 61.300 -0.125 0.000 1.347 86 I CB -0.743 37.247 38.000 -0.016 0.000 1.044 86 I HN 0.051 nan 8.210 nan 0.000 0.408 87 E N 0.867 120.996 120.200 -0.118 0.000 2.070 87 E HA -0.266 4.097 4.350 0.020 0.000 0.197 87 E C 2.213 178.715 176.600 -0.164 0.000 1.004 87 E CA 1.411 57.748 56.400 -0.105 0.000 0.805 87 E CB 0.125 29.805 29.700 -0.033 0.000 0.744 87 E HN 0.304 nan 8.360 nan 0.000 0.451 88 K N 0.446 120.708 120.400 -0.229 0.000 2.057 88 K HA -0.148 4.184 4.320 0.020 0.000 0.207 88 K C 2.079 178.449 176.600 -0.383 0.000 1.049 88 K CA 1.095 57.229 56.287 -0.255 0.000 0.931 88 K CB -0.151 32.215 32.500 -0.223 0.000 0.714 88 K HN 0.086 nan 8.250 nan 0.000 0.440 89 K N 0.894 120.902 120.400 -0.652 0.000 2.097 89 K HA -0.053 4.279 4.320 0.020 0.000 0.206 89 K C 2.276 178.774 176.600 -0.170 0.000 1.049 89 K CA 0.827 56.825 56.287 -0.482 0.000 0.933 89 K CB -0.168 31.991 32.500 -0.570 0.000 0.717 89 K HN 0.024 nan 8.250 nan 0.000 0.442 90 L N 1.187 122.274 121.223 -0.226 0.000 1.989 90 L HA -0.248 4.104 4.340 0.020 0.000 0.211 90 L C 2.296 179.061 176.870 -0.174 0.000 1.071 90 L CA 1.547 56.203 54.840 -0.306 0.000 0.749 90 L CB -0.453 41.410 42.059 -0.327 0.000 0.890 90 L HN 0.248 nan 8.230 nan 0.000 0.431 91 E N -0.948 119.181 120.200 -0.118 0.000 2.085 91 E HA -0.284 4.078 4.350 0.020 0.000 0.194 91 E C 2.064 178.671 176.600 0.012 0.000 0.994 91 E CA 1.611 57.977 56.400 -0.056 0.000 0.801 91 E CB -0.276 29.404 29.700 -0.032 0.000 0.743 91 E HN 0.439 nan 8.360 nan 0.000 0.453 92 Y N 1.592 121.836 120.300 -0.092 0.000 2.145 92 Y HA -0.254 4.309 4.550 0.021 0.000 0.286 92 Y C 2.550 178.468 175.900 0.030 0.000 1.145 92 Y CA 1.776 59.841 58.100 -0.058 0.000 1.148 92 Y CB -0.080 38.265 38.460 -0.192 0.000 0.981 92 Y HN -0.096 nan 8.280 nan 0.000 0.507 93 S N -0.066 115.729 115.700 0.158 0.000 2.382 93 S HA -0.198 4.284 4.470 0.020 0.000 0.228 93 S C 2.153 176.781 174.600 0.046 0.000 1.027 93 S CA 1.008 59.293 58.200 0.141 0.000 0.991 93 S CB -0.645 62.695 63.200 0.233 0.000 0.823 93 S HN 0.614 nan 8.310 nan 0.000 0.469 94 A N 1.274 124.082 122.820 -0.020 0.000 2.014 94 A HA -0.011 4.321 4.320 0.020 0.000 0.218 94 A C 2.222 179.766 177.584 -0.066 0.000 1.163 94 A CA 1.573 53.573 52.037 -0.061 0.000 0.652 94 A CB -0.520 18.414 19.000 -0.109 0.000 0.808 94 A HN 0.584 nan 8.150 nan 0.000 0.449 95 S N -1.489 114.175 115.700 -0.060 0.000 2.528 95 S HA 0.044 4.526 4.470 0.020 0.000 0.219 95 S C 0.364 174.761 174.600 -0.338 0.000 0.985 95 S CA 0.427 58.541 58.200 -0.143 0.000 0.914 95 S CB -0.325 62.816 63.200 -0.098 0.000 0.776 95 S HN 0.580 nan 8.310 nan 0.000 0.526 96 H N 1.177 120.083 119.070 -0.275 0.000 2.535 96 H HA 0.369 4.938 4.556 0.021 0.000 0.232 96 H C -2.191 173.076 175.328 -0.102 0.000 1.405 96 H CA -1.613 54.287 56.048 -0.248 0.000 1.224 96 H CB 0.795 30.277 29.762 -0.468 0.000 1.763 96 H HN 0.234 nan 8.280 nan 0.000 0.529 97 P HA -0.164 nan 4.420 nan 0.000 0.218 97 P C 0.855 178.191 177.300 0.061 0.000 1.148 97 P CA 1.165 64.287 63.100 0.038 0.000 0.822 97 P CB 0.739 32.446 31.700 0.011 0.000 0.784 98 E N 0.462 120.689 120.200 0.044 0.000 2.110 98 E HA -0.165 4.197 4.350 0.020 0.000 0.193 98 E C 2.111 178.782 176.600 0.118 0.000 0.988 98 E CA 1.176 57.613 56.400 0.062 0.000 0.804 98 E CB -0.611 29.099 29.700 0.017 0.000 0.745 98 E HN 0.459 nan 8.360 nan 0.000 0.458 99 E N 0.447 120.722 120.200 0.125 0.000 2.072 99 E HA -0.148 4.214 4.350 0.020 0.000 0.191 99 E C 2.128 178.832 176.600 0.173 0.000 0.985 99 E CA 0.846 57.353 56.400 0.180 0.000 0.801 99 E CB -0.180 29.633 29.700 0.187 0.000 0.750 99 E HN 0.272 nan 8.360 nan 0.000 0.452 100 A N 2.102 125.003 122.820 0.135 0.000 1.865 100 A HA -0.249 4.083 4.320 0.020 0.000 0.217 100 A C 1.757 179.381 177.584 0.066 0.000 1.191 100 A CA 1.992 54.082 52.037 0.088 0.000 0.623 100 A CB -0.529 18.532 19.000 0.101 0.000 0.826 100 A HN 0.086 nan 8.150 nan 0.000 0.444 101 D N -1.254 119.207 120.400 0.101 0.000 2.149 101 D HA -0.132 4.520 4.640 0.020 0.000 0.198 101 D C 1.573 177.965 176.300 0.152 0.000 0.990 101 D CA 1.391 55.456 54.000 0.108 0.000 0.839 101 D CB -0.404 40.465 40.800 0.116 0.000 0.948 101 D HN 0.515 nan 8.370 nan 0.000 0.460 102 F N 1.097 121.073 119.950 0.043 0.000 2.163 102 F HA -0.010 4.528 4.527 0.018 0.000 0.297 102 F C 1.953 177.785 175.800 0.053 0.000 1.094 102 F CA 0.854 58.892 58.000 0.064 0.000 1.290 102 F CB -0.376 38.635 39.000 0.019 0.000 1.017 102 F HN -0.134 nan 8.300 nan 0.000 0.483 103 L N -0.264 120.790 121.223 -0.281 0.000 2.187 103 L HA -0.210 4.142 4.340 0.020 0.000 0.213 103 L C 2.610 179.424 176.870 -0.092 0.000 1.100 103 L CA 0.936 55.551 54.840 -0.376 0.000 0.765 103 L CB -0.749 41.154 42.059 -0.260 0.000 0.904 103 L HN 0.194 nan 8.230 nan 0.000 0.437 104 I N -0.369 120.159 120.570 -0.071 0.000 3.428 104 I HA -0.113 4.069 4.170 0.020 0.000 0.286 104 I C 2.486 178.595 176.117 -0.014 0.000 1.287 104 I CA 1.271 62.544 61.300 -0.046 0.000 1.396 104 I CB -0.666 37.300 38.000 -0.055 0.000 1.062 104 I HN 0.581 nan 8.210 nan 0.000 0.471 105 T N -1.965 112.597 114.554 0.013 0.000 3.072 105 T HA -0.119 4.243 4.350 0.020 0.000 0.266 105 T C 1.855 176.561 174.700 0.009 0.000 1.127 105 T CA 0.878 63.014 62.100 0.059 0.000 1.107 105 T CB -0.557 68.422 68.868 0.185 0.000 0.910 105 T HN 0.390 nan 8.240 nan 0.000 0.513 106 L N 2.642 123.858 121.223 -0.012 0.000 2.129 106 L HA -0.083 4.269 4.340 0.020 0.000 0.212 106 L C 2.690 179.467 176.870 -0.156 0.000 1.087 106 L CA 1.662 56.413 54.840 -0.147 0.000 0.757 106 L CB -0.871 41.045 42.059 -0.237 0.000 0.896 106 L HN 0.405 nan 8.230 nan 0.000 0.434 107 V N -2.875 116.982 119.914 -0.096 0.000 2.332 107 V HA -0.259 3.873 4.120 0.020 0.000 0.248 107 V C 2.540 178.580 176.094 -0.089 0.000 1.055 107 V CA 1.952 64.201 62.300 -0.085 0.000 1.038 107 V CB -1.934 29.856 31.823 -0.056 0.000 0.651 107 V HN 0.662 nan 8.190 nan 0.000 0.450 108 S N 1.805 117.461 115.700 -0.073 0.000 2.419 108 S HA -0.042 4.440 4.470 0.020 0.000 0.233 108 S C 1.090 175.636 174.600 -0.091 0.000 1.016 108 S CA 0.804 58.974 58.200 -0.049 0.000 0.974 108 S CB -1.378 61.828 63.200 0.009 0.000 0.786 108 S HN 1.267 nan 8.310 nan 0.000 0.492 109 V N 1.867 121.647 119.914 -0.223 0.000 3.051 109 V HA 0.304 4.436 4.120 0.020 0.000 0.306 109 V C 0.317 176.261 176.094 -0.250 0.000 1.083 109 V CA -1.088 60.989 62.300 -0.372 0.000 1.104 109 V CB 0.243 31.585 31.823 -0.801 0.000 1.027 109 V HN 0.515 nan 8.190 nan 0.000 0.483 110 D N 2.051 122.319 120.400 -0.220 0.000 2.419 110 D HA 0.094 4.747 4.640 0.020 0.000 0.236 110 D C 1.079 177.289 176.300 -0.150 0.000 1.165 110 D CA 0.520 54.441 54.000 -0.133 0.000 0.882 110 D CB 1.335 42.088 40.800 -0.078 0.000 1.201 110 D HN 0.890 nan 8.370 nan 0.000 0.443 111 E N 1.847 121.987 120.200 -0.100 0.000 2.204 111 E HA -0.085 4.278 4.350 0.020 0.000 0.195 111 E C 2.051 178.594 176.600 -0.094 0.000 0.990 111 E CA 1.445 57.789 56.400 -0.092 0.000 0.821 111 E CB -1.037 28.626 29.700 -0.063 0.000 0.750 111 E HN 0.744 nan 8.360 nan 0.000 0.477 112 G N 0.095 108.842 108.800 -0.089 0.000 2.394 112 G HA2 0.012 3.984 3.960 0.020 0.000 0.215 112 G HA3 0.012 3.984 3.960 0.020 0.000 0.215 112 G C 1.707 176.548 174.900 -0.099 0.000 1.165 112 G CA 1.026 46.079 45.100 -0.079 0.000 0.784 112 G HN 0.475 nan 8.290 nan 0.000 0.535 113 L N 0.729 121.865 121.223 -0.145 0.000 2.056 113 L HA 0.145 4.498 4.340 0.020 0.000 0.207 113 L C 2.669 179.440 176.870 -0.166 0.000 1.078 113 L CA 2.069 56.803 54.840 -0.176 0.000 0.749 113 L CB -0.699 41.163 42.059 -0.328 0.000 0.901 113 L HN 0.246 nan 8.230 nan 0.000 0.433 114 R N -0.567 119.812 120.500 -0.202 0.000 2.081 114 R HA -0.227 4.125 4.340 0.020 0.000 0.235 114 R C 2.342 178.570 176.300 -0.121 0.000 1.131 114 R CA 1.610 57.597 56.100 -0.189 0.000 0.960 114 R CB -0.174 30.014 30.300 -0.187 0.000 0.856 114 R HN 0.213 nan 8.270 nan 0.000 0.436 115 K N 0.925 121.270 120.400 -0.091 0.000 2.026 115 K HA -0.149 4.183 4.320 0.020 0.000 0.208 115 K C 2.070 178.648 176.600 -0.036 0.000 1.048 115 K CA 1.720 57.971 56.287 -0.059 0.000 0.929 115 K CB -0.322 32.147 32.500 -0.052 0.000 0.713 115 K HN 0.112 nan 8.250 nan 0.000 0.439 116 R N 0.216 120.696 120.500 -0.032 0.000 2.094 116 R HA -0.125 4.227 4.340 0.020 0.000 0.239 116 R C 2.287 178.638 176.300 0.086 0.000 1.137 116 R CA 2.123 58.225 56.100 0.005 0.000 0.943 116 R CB -0.454 29.828 30.300 -0.030 0.000 0.850 116 R HN 0.279 nan 8.270 nan 0.000 0.433 117 I N 0.825 121.441 120.570 0.076 0.000 2.226 117 I HA -0.314 3.868 4.170 0.020 0.000 0.245 117 I C 2.226 178.345 176.117 0.004 0.000 1.100 117 I CA 1.231 62.564 61.300 0.055 0.000 1.374 117 I CB -0.190 37.726 38.000 -0.140 0.000 1.057 117 I HN 0.268 nan 8.210 nan 0.000 0.413 118 L N -0.060 121.144 121.223 -0.031 0.000 2.109 118 L HA -0.169 4.184 4.340 0.020 0.000 0.207 118 L C 2.504 179.372 176.870 -0.003 0.000 1.086 118 L CA 0.933 55.758 54.840 -0.025 0.000 0.760 118 L CB -0.430 41.603 42.059 -0.043 0.000 0.910 118 L HN 0.251 nan 8.230 nan 0.000 0.437 119 L N -0.228 120.998 121.223 0.005 0.000 1.989 119 L HA -0.258 4.095 4.340 0.020 0.000 0.211 119 L C 2.115 179.006 176.870 0.036 0.000 1.071 119 L CA 1.349 56.197 54.840 0.014 0.000 0.749 119 L CB -0.564 41.502 42.059 0.013 0.000 0.890 119 L HN 0.270 nan 8.230 nan 0.000 0.431 120 D N -0.418 120.024 120.400 0.071 0.000 2.269 120 D HA -0.068 4.584 4.640 0.020 0.000 0.208 120 D C 2.238 178.582 176.300 0.072 0.000 0.963 120 D CA 0.866 54.925 54.000 0.099 0.000 0.864 120 D CB 0.119 41.039 40.800 0.200 0.000 0.936 120 D HN 0.297 nan 8.370 nan 0.000 0.505 121 L N 0.228 121.483 121.223 0.053 0.000 2.446 121 L HA -0.006 4.346 4.340 0.020 0.000 0.219 121 L C 2.136 179.027 176.870 0.036 0.000 1.116 121 L CA 0.287 55.155 54.840 0.046 0.000 0.844 121 L CB 0.075 42.163 42.059 0.048 0.000 0.970 121 L HN -0.107 nan 8.230 nan 0.000 0.457 122 E N 1.184 121.397 120.200 0.022 0.000 2.118 122 E HA -0.272 4.090 4.350 0.020 0.000 0.195 122 E C 2.120 178.728 176.600 0.013 0.000 0.992 122 E CA 1.476 57.877 56.400 0.002 0.000 0.804 122 E CB 0.046 29.735 29.700 -0.018 0.000 0.741 122 E HN 0.197 nan 8.360 nan 0.000 0.458 123 K N -0.251 120.166 120.400 0.029 0.000 2.057 123 K HA -0.118 4.214 4.320 0.020 0.000 0.206 123 K C 2.166 178.801 176.600 0.057 0.000 1.050 123 K CA 1.573 57.884 56.287 0.040 0.000 0.935 123 K CB -0.189 32.336 32.500 0.042 0.000 0.715 123 K HN 0.275 nan 8.250 nan 0.000 0.439 124 S N 0.119 115.855 115.700 0.059 0.000 2.414 124 S HA -0.096 4.386 4.470 0.020 0.000 0.227 124 S C 1.839 176.482 174.600 0.072 0.000 1.022 124 S CA 0.483 58.726 58.200 0.072 0.000 0.958 124 S CB -0.138 63.101 63.200 0.064 0.000 0.797 124 S HN 0.353 nan 8.310 nan 0.000 0.493 125 Q N 0.465 120.302 119.800 0.062 0.000 2.224 125 Q HA 0.113 4.465 4.340 0.020 0.000 0.203 125 Q C 2.199 178.277 176.000 0.131 0.000 0.970 125 Q CA 0.649 56.502 55.803 0.082 0.000 0.865 125 Q CB -0.095 28.688 28.738 0.075 0.000 0.922 125 Q HN 0.409 nan 8.270 nan 0.000 0.445 126 R N 0.091 120.653 120.500 0.102 0.000 2.189 126 R HA -0.053 4.299 4.340 0.020 0.000 0.218 126 R C 2.164 178.593 176.300 0.215 0.000 1.074 126 R CA 0.594 56.782 56.100 0.148 0.000 0.991 126 R CB -0.402 29.943 30.300 0.075 0.000 0.883 126 R HN 0.174 nan 8.270 nan 0.000 0.457 127 V N 0.931 120.958 119.914 0.189 0.000 2.252 127 V HA -0.282 3.850 4.120 0.020 0.000 0.249 127 V C 2.091 178.377 176.094 0.320 0.000 1.056 127 V CA 1.998 64.438 62.300 0.234 0.000 1.022 127 V CB -0.711 31.266 31.823 0.257 0.000 0.641 127 V HN 0.143 nan 8.190 nan 0.000 0.445 128 F N 0.254 120.265 119.950 0.102 0.000 2.146 128 F HA -0.136 4.402 4.527 0.018 0.000 0.298 128 F C 2.138 178.018 175.800 0.132 0.000 1.096 128 F CA 1.223 59.264 58.000 0.068 0.000 1.275 128 F CB -0.682 38.120 39.000 -0.331 0.000 1.008 128 F HN 0.162 nan 8.300 nan 0.000 0.480 129 F N 1.517 121.405 119.950 -0.103 0.000 2.091 129 F HA -0.266 4.273 4.527 0.020 0.000 0.299 129 F C 2.141 177.853 175.800 -0.146 0.000 1.103 129 F CA 2.327 60.222 58.000 -0.174 0.000 1.228 129 F CB -0.666 38.314 39.000 -0.034 0.000 0.984 129 F HN -0.060 nan 8.300 nan 0.000 0.477 130 D N -0.516 119.949 120.400 0.108 0.000 2.219 130 D HA -0.174 4.479 4.640 0.020 0.000 0.205 130 D C 1.934 178.186 176.300 -0.081 0.000 0.970 130 D CA 1.062 55.071 54.000 0.014 0.000 0.851 130 D CB -0.565 40.314 40.800 0.132 0.000 0.943 130 D HN 0.396 nan 8.370 nan 0.000 0.488 131 F N 1.123 120.940 119.950 -0.222 0.000 2.149 131 F HA -0.131 4.408 4.527 0.021 0.000 0.294 131 F C 2.069 177.636 175.800 -0.388 0.000 1.095 131 F CA 0.833 58.676 58.000 -0.262 0.000 1.276 131 F CB -0.370 38.502 39.000 -0.214 0.000 1.023 131 F HN -0.222 nan 8.300 nan 0.000 0.480 132 V N 1.250 120.797 119.914 -0.612 0.000 2.287 132 V HA -0.327 3.805 4.120 0.020 0.000 0.248 132 V C 2.584 178.321 176.094 -0.595 0.000 1.053 132 V CA 2.353 64.217 62.300 -0.727 0.000 1.027 132 V CB -0.950 30.424 31.823 -0.749 0.000 0.646 132 V HN 0.317 nan 8.190 nan 0.000 0.447 133 R N 0.031 120.192 120.500 -0.565 0.000 2.096 133 R HA -0.265 4.087 4.340 0.020 0.000 0.240 133 R C 2.379 178.477 176.300 -0.336 0.000 1.139 133 R CA 2.260 58.091 56.100 -0.448 0.000 0.952 133 R CB -0.292 29.734 30.300 -0.457 0.000 0.854 133 R HN 0.527 nan 8.270 nan 0.000 0.436 134 E N 0.235 120.235 120.200 -0.333 0.000 2.106 134 E HA -0.146 4.216 4.350 0.020 0.000 0.192 134 E C 1.503 177.903 176.600 -0.334 0.000 0.984 134 E CA 1.381 57.615 56.400 -0.276 0.000 0.806 134 E CB 0.164 29.730 29.700 -0.222 0.000 0.750 134 E HN 0.135 nan 8.360 nan 0.000 0.458 135 K N 0.066 120.160 120.400 -0.509 0.000 2.155 135 K HA -0.016 4.316 4.320 0.020 0.000 0.203 135 K C 2.071 178.481 176.600 -0.316 0.000 1.052 135 K CA 0.562 56.560 56.287 -0.481 0.000 0.948 135 K CB -0.265 31.801 32.500 -0.724 0.000 0.728 135 K HN 0.292 nan 8.250 nan 0.000 0.448 136 L N 0.976 122.017 121.223 -0.304 0.000 2.353 136 L HA -0.143 4.209 4.340 0.020 0.000 0.220 136 L C 1.959 178.745 176.870 -0.139 0.000 1.133 136 L CA 1.043 55.761 54.840 -0.204 0.000 0.798 136 L CB -0.333 41.607 42.059 -0.199 0.000 0.922 136 L HN 0.174 nan 8.230 nan 0.000 0.445 137 K N -0.271 120.042 120.400 -0.146 0.000 2.217 137 K HA -0.090 4.242 4.320 0.020 0.000 0.202 137 K C 0.791 177.342 176.600 -0.082 0.000 1.051 137 K CA 0.781 57.007 56.287 -0.102 0.000 0.952 137 K CB 0.018 32.458 32.500 -0.100 0.000 0.736 137 K HN 0.237 nan 8.250 nan 0.000 0.453 138 D N 0.593 120.936 120.400 -0.097 0.000 2.325 138 D HA 0.042 4.694 4.640 0.020 0.000 0.234 138 D C -0.437 175.837 176.300 -0.044 0.000 1.122 138 D CA 0.234 54.193 54.000 -0.069 0.000 0.850 138 D CB 0.115 40.866 40.800 -0.082 0.000 0.921 138 D HN -0.004 nan 8.370 nan 0.000 0.513 139 L N 0.769 121.969 121.223 -0.040 0.000 2.334 139 L HA 0.281 4.633 4.340 0.020 0.000 0.276 139 L C -0.492 176.376 176.870 -0.003 0.000 1.014 139 L CA -0.583 54.254 54.840 -0.005 0.000 0.815 139 L CB 2.013 44.076 42.059 0.006 0.000 1.268 139 L HN -0.331 nan 8.230 nan 0.000 0.428 140 D N 4.371 124.775 120.400 0.006 0.000 2.483 140 D HA 0.264 4.916 4.640 0.020 0.000 0.220 140 D C -0.217 176.088 176.300 0.009 0.000 1.173 140 D CA 0.192 54.194 54.000 0.002 0.000 0.964 140 D CB 0.025 40.824 40.800 -0.001 0.000 1.046 140 D HN 0.328 nan 8.370 nan 0.000 0.517 141 L N 1.334 122.562 121.223 0.009 0.000 2.417 141 L HA 0.297 4.650 4.340 0.020 0.000 0.268 141 L C 0.966 177.844 176.870 0.014 0.000 1.158 141 L CA -0.819 54.032 54.840 0.018 0.000 0.819 141 L CB 0.753 42.821 42.059 0.016 0.000 1.112 141 L HN 0.260 nan 8.230 nan 0.000 0.458 142 A N 2.185 125.017 122.820 0.020 0.000 2.548 142 A HA 0.250 4.582 4.320 0.020 0.000 0.247 142 A C 1.228 178.821 177.584 0.014 0.000 1.067 142 A CA 0.449 52.496 52.037 0.016 0.000 0.757 142 A CB 0.185 19.198 19.000 0.022 0.000 0.996 142 A HN 0.954 nan 8.150 nan 0.000 0.504 143 E N 2.139 122.344 120.200 0.009 0.000 2.393 143 E HA -0.240 4.122 4.350 0.020 0.000 0.201 143 E C 0.936 177.541 176.600 0.008 0.000 1.025 143 E CA 1.751 58.154 56.400 0.006 0.000 0.856 143 E CB -0.732 nan 29.700 nan 0.000 0.771 143 E HN 0.893 nan 8.360 nan 0.000 0.526 144 D N -1.156 119.251 120.400 0.012 0.000 2.354 144 D HA 0.065 4.717 4.640 0.020 0.000 0.209 144 D C 0.323 176.633 176.300 0.018 0.000 1.015 144 D CA 0.087 54.095 54.000 0.013 0.000 0.867 144 D CB 0.087 40.896 40.800 0.014 0.000 0.933 144 D HN 0.296 nan 8.370 nan 0.000 0.520 145 V N 2.334 122.263 119.914 0.025 0.000 2.334 145 V HA 0.262 4.394 4.120 0.020 0.000 0.281 145 V C 0.420 176.531 176.094 0.028 0.000 1.016 145 V CA -0.742 61.580 62.300 0.036 0.000 0.832 145 V CB 1.106 32.963 31.823 0.056 0.000 0.999 145 V HN 0.240 nan 8.190 nan 0.000 0.439 146 T N 0.856 115.425 114.554 0.024 0.000 2.918 146 T HA 0.215 4.577 4.350 0.020 0.000 0.302 146 T C 1.050 175.759 174.700 0.016 0.000 1.045 146 T CA -0.411 61.698 62.100 0.015 0.000 1.114 146 T CB 1.132 70.007 68.868 0.011 0.000 0.965 146 T HN 0.687 nan 8.240 nan 0.000 0.540 147 E N 0.908 121.106 120.200 -0.002 0.000 2.171 147 E HA -0.217 4.145 4.350 0.020 0.000 0.197 147 E C 1.904 178.495 176.600 -0.015 0.000 0.997 147 E CA 1.531 57.918 56.400 -0.022 0.000 0.810 147 E CB -0.040 29.633 29.700 -0.046 0.000 0.738 147 E HN 0.760 nan 8.360 nan 0.000 0.467 148 E N -0.060 120.142 120.200 0.003 0.000 2.077 148 E HA -0.154 4.208 4.350 0.020 0.000 0.193 148 E C 2.048 178.676 176.600 0.046 0.000 0.989 148 E CA 1.043 57.457 56.400 0.023 0.000 0.800 148 E CB -0.109 29.607 29.700 0.026 0.000 0.746 148 E HN 0.114 nan 8.360 nan 0.000 0.452 149 I N 0.313 120.912 120.570 0.048 0.000 2.353 149 I HA -0.086 4.096 4.170 0.020 0.000 0.248 149 I C 2.349 178.550 176.117 0.140 0.000 1.119 149 I CA 0.862 62.203 61.300 0.069 0.000 1.417 149 I CB -1.339 36.688 38.000 0.045 0.000 1.078 149 I HN 0.344 nan 8.210 nan 0.000 0.421 150 A N 0.472 123.362 122.820 0.117 0.000 1.865 150 A HA -0.231 4.101 4.320 0.020 0.000 0.217 150 A C 2.260 179.906 177.584 0.102 0.000 1.191 150 A CA 2.105 54.218 52.037 0.127 0.000 0.623 150 A CB -0.867 18.166 19.000 0.055 0.000 0.826 150 A HN 0.493 nan 8.150 nan 0.000 0.444 151 L N -0.214 121.025 121.223 0.027 0.000 2.017 151 L HA -0.152 4.201 4.340 0.020 0.000 0.208 151 L C 2.345 179.282 176.870 0.112 0.000 1.073 151 L CA 2.660 57.480 54.840 -0.033 0.000 0.745 151 L CB -0.530 41.446 42.059 -0.138 0.000 0.894 151 L HN 0.443 nan 8.230 nan 0.000 0.432 152 K N -1.370 119.131 120.400 0.169 0.000 2.009 152 K HA -0.248 4.084 4.320 0.020 0.000 0.210 152 K C 2.215 179.041 176.600 0.376 0.000 1.049 152 K CA 1.885 58.316 56.287 0.240 0.000 0.929 152 K CB -0.432 32.162 32.500 0.156 0.000 0.714 152 K HN 0.277 nan 8.250 nan 0.000 0.440 153 F N 1.921 121.983 119.950 0.187 0.000 2.095 153 F HA -0.080 4.459 4.527 0.020 0.000 0.298 153 F C 1.124 177.174 175.800 0.417 0.000 1.104 153 F CA 0.950 59.114 58.000 0.273 0.000 1.232 153 F CB -0.582 38.525 39.000 0.177 0.000 0.987 153 F HN -0.060 nan 8.300 nan 0.000 0.475 157 F N 1.802 121.933 119.950 0.301 0.000 2.065 157 F HA -0.190 4.349 4.527 0.020 0.000 0.298 157 F C 2.224 177.997 175.800 -0.046 0.000 1.112 157 F CA 3.035 60.978 58.000 -0.095 0.000 1.212 157 F CB -1.022 38.104 39.000 0.211 0.000 0.975 157 F HN 0.014 nan 8.300 nan 0.000 0.476 158 F N 0.998 121.120 119.950 0.287 0.000 2.069 158 F HA -0.224 4.314 4.527 0.019 0.000 0.298 158 F C 2.786 178.626 175.800 0.067 0.000 1.113 158 F CA 2.174 60.318 58.000 0.240 0.000 1.214 158 F CB -1.128 38.133 39.000 0.435 0.000 0.978 158 F HN 0.127 nan 8.300 nan 0.000 0.474 159 S N -0.309 115.297 115.700 -0.157 0.000 2.446 159 S HA 0.085 4.567 4.470 0.020 0.000 0.225 159 S C 2.286 176.677 174.600 -0.349 0.000 1.016 159 S CA 0.668 58.690 58.200 -0.298 0.000 0.943 159 S CB -1.087 62.127 63.200 0.023 0.000 0.786 159 S HN 0.449 nan 8.310 nan 0.000 0.508 160 G N 0.387 108.904 108.800 -0.473 0.000 2.421 160 G HA2 -0.054 3.918 3.960 0.020 0.000 0.217 160 G HA3 -0.054 3.918 3.960 0.020 0.000 0.217 160 G C 1.171 175.774 174.900 -0.495 0.000 1.143 160 G CA 0.609 45.363 45.100 -0.575 0.000 0.784 160 G HN 0.539 nan 8.290 nan 0.000 0.541 161 F N 1.385 120.920 119.950 -0.692 0.000 2.134 161 F HA -0.014 4.524 4.527 0.019 0.000 0.299 161 F C 2.466 178.054 175.800 -0.352 0.000 1.097 161 F CA 1.962 59.645 58.000 -0.529 0.000 1.264 161 F CB -0.042 38.568 39.000 -0.651 0.000 1.001 161 F HN 0.303 nan 8.300 nan 0.000 0.479 162 E N 0.150 120.120 120.200 -0.382 0.000 2.051 162 E HA -0.290 4.073 4.350 0.020 0.000 0.192 162 E C 2.263 178.394 176.600 -0.782 0.000 0.991 162 E CA 1.507 57.477 56.400 -0.716 0.000 0.799 162 E CB -0.387 28.973 29.700 -0.566 0.000 0.748 162 E HN 0.614 nan 8.360 nan 0.000 0.449 163 E N -0.255 119.649 120.200 -0.493 0.000 2.097 163 E HA -0.204 4.158 4.350 0.020 0.000 0.196 163 E C 2.083 178.463 176.600 -0.365 0.000 1.000 163 E CA 1.563 57.743 56.400 -0.366 0.000 0.804 163 E CB 0.126 29.682 29.700 -0.239 0.000 0.740 163 E HN 0.184 nan 8.360 nan 0.000 0.454 164 V N 0.708 120.393 119.914 -0.382 0.000 2.358 164 V HA -0.261 3.872 4.120 0.020 0.000 0.246 164 V C 2.220 178.156 176.094 -0.264 0.000 1.047 164 V CA 2.094 64.215 62.300 -0.298 0.000 1.035 164 V CB -0.801 30.860 31.823 -0.271 0.000 0.658 164 V HN 0.491 nan 8.190 nan 0.000 0.452 165 Y N -0.526 119.566 120.300 -0.346 0.000 2.395 165 Y HA 0.108 4.670 4.550 0.020 0.000 0.293 165 Y C 2.003 177.892 175.900 -0.019 0.000 1.123 165 Y CA 0.774 58.782 58.100 -0.154 0.000 1.227 165 Y CB -0.924 37.390 38.460 -0.242 0.000 1.012 165 Y HN 0.114 nan 8.280 nan 0.000 0.552 166 L N 0.193 121.160 121.223 -0.428 0.000 2.083 166 L HA -0.128 4.224 4.340 0.020 0.000 0.209 166 L C 2.705 179.524 176.870 -0.084 0.000 1.083 166 L CA 1.545 56.250 54.840 -0.226 0.000 0.752 166 L CB -0.432 41.402 42.059 -0.375 0.000 0.899 166 L HN 0.183 nan 8.230 nan 0.000 0.433 167 R N -0.880 119.539 120.500 -0.135 0.000 2.062 167 R HA -0.065 4.287 4.340 0.020 0.000 0.226 167 R C 2.325 178.557 176.300 -0.113 0.000 1.125 167 R CA 1.669 57.706 56.100 -0.104 0.000 0.966 167 R CB -0.386 29.844 30.300 -0.118 0.000 0.861 167 R HN 0.269 nan 8.270 nan 0.000 0.433 168 T N -0.066 114.385 114.554 -0.173 0.000 2.746 168 T HA -0.150 4.212 4.350 0.020 0.000 0.267 168 T C 0.983 175.421 174.700 -0.437 0.000 1.039 168 T CA 1.348 63.247 62.100 -0.336 0.000 1.142 168 T CB -0.192 68.381 68.868 -0.492 0.000 0.866 168 T HN 0.301 nan 8.240 nan 0.000 0.444 169 Y N 1.123 121.419 120.300 -0.005 0.000 2.493 169 Y HA 0.305 4.867 4.550 0.020 0.000 0.275 169 Y C 1.177 177.082 175.900 0.009 0.000 1.183 169 Y CA -0.784 57.321 58.100 0.009 0.000 1.258 169 Y CB -0.066 38.413 38.460 0.030 0.000 1.108 169 Y HN 0.181 nan 8.280 nan 0.000 0.521 170 Q N 1.025 120.870 119.800 0.075 0.000 2.263 170 Q HA 0.121 4.473 4.340 0.020 0.000 0.289 170 Q C 1.223 177.256 176.000 0.054 0.000 1.061 170 Q CA 1.170 57.007 55.803 0.057 0.000 0.927 170 Q CB 0.279 29.028 28.738 0.019 0.000 1.154 170 Q HN 0.747 nan 8.270 nan 0.000 0.378 171 G N 2.857 111.695 108.800 0.062 0.000 2.189 171 G HA2 -0.265 3.707 3.960 0.020 0.000 0.267 171 G HA3 -0.265 3.707 3.960 0.020 0.000 0.267 171 G C -0.060 174.872 174.900 0.053 0.000 0.975 171 G CA 0.481 45.611 45.100 0.049 0.000 0.644 171 G HN 0.494 nan 8.290 nan 0.000 0.537 172 K N 0.321 120.771 120.400 0.084 0.000 3.084 172 K HA 0.444 4.777 4.320 0.020 0.000 0.172 172 K C -1.106 175.558 176.600 0.107 0.000 1.078 172 K CA -0.327 56.017 56.287 0.096 0.000 0.875 172 K CB 1.501 34.073 32.500 0.120 0.000 1.064 172 K HN 0.310 nan 8.250 nan 0.000 0.597 173 P HA -0.180 nan 4.420 nan 0.000 0.218 173 P C 0.894 178.175 177.300 -0.031 0.000 1.148 173 P CA 1.284 64.384 63.100 0.000 0.000 0.822 173 P CB 0.397 32.089 31.700 -0.014 0.000 0.784 174 E N -0.571 119.623 120.200 -0.009 0.000 2.158 174 E HA -0.050 4.312 4.350 0.020 0.000 0.191 174 E C 2.059 178.649 176.600 -0.016 0.000 0.982 174 E CA 0.471 56.859 56.400 -0.020 0.000 0.823 174 E CB -0.783 28.912 29.700 -0.009 0.000 0.766 174 E HN 0.194 nan 8.360 nan 0.000 0.468 175 L N 0.735 121.976 121.223 0.030 0.000 2.093 175 L HA -0.108 4.244 4.340 0.020 0.000 0.208 175 L C 2.292 179.127 176.870 -0.058 0.000 1.085 175 L CA 0.971 55.858 54.840 0.078 0.000 0.755 175 L CB -1.036 41.154 42.059 0.218 0.000 0.904 175 L HN 0.150 nan 8.230 nan 0.000 0.435 176 L N -0.382 120.692 121.223 -0.248 0.000 2.017 176 L HA -0.194 4.158 4.340 0.020 0.000 0.208 176 L C 2.425 179.058 176.870 -0.396 0.000 1.073 176 L CA 1.797 56.202 54.840 -0.726 0.000 0.745 176 L CB -0.648 41.029 42.059 -0.637 0.000 0.894 176 L HN 0.169 nan 8.230 nan 0.000 0.432 177 K N -0.704 119.564 120.400 -0.219 0.000 2.063 177 K HA -0.222 4.110 4.320 0.020 0.000 0.208 177 K C 2.292 178.825 176.600 -0.111 0.000 1.048 177 K CA 1.687 57.887 56.287 -0.146 0.000 0.928 177 K CB -0.299 32.143 32.500 -0.096 0.000 0.713 177 K HN 0.321 nan 8.250 nan 0.000 0.442 178 R N 1.039 121.487 120.500 -0.086 0.000 2.096 178 R HA -0.096 4.256 4.340 0.020 0.000 0.235 178 R C 0.119 176.390 176.300 -0.049 0.000 1.127 178 R CA 1.432 57.504 56.100 -0.048 0.000 0.968 178 R CB 0.109 30.401 30.300 -0.014 0.000 0.861 178 R HN 0.108 nan 8.270 nan 0.000 0.440 182 T N 2.111 116.669 114.554 0.008 0.000 2.821 182 T HA 0.105 4.467 4.350 0.020 0.000 0.267 182 T C 2.024 176.756 174.700 0.054 0.000 1.046 182 T CA 0.835 62.954 62.100 0.032 0.000 1.139 182 T CB -0.038 68.853 68.868 0.038 0.000 0.871 182 T HN 0.094 nan 8.240 nan 0.000 0.454 183 L N 0.646 121.897 121.223 0.046 0.000 2.046 183 L HA -0.081 4.271 4.340 0.020 0.000 0.208 183 L C 2.657 179.592 176.870 0.109 0.000 1.077 183 L CA 0.907 55.809 54.840 0.104 0.000 0.747 183 L CB -0.606 41.488 42.059 0.057 0.000 0.896 183 L HN 0.145 nan 8.230 nan 0.000 0.432 184 V N -0.384 119.557 119.914 0.044 0.000 2.343 184 V HA -0.263 3.869 4.120 0.020 0.000 0.247 184 V C 2.489 178.604 176.094 0.035 0.000 1.051 184 V CA 1.841 64.156 62.300 0.025 0.000 1.036 184 V CB -0.386 31.437 31.823 -0.001 0.000 0.654 184 V HN 0.400 nan 8.190 nan 0.000 0.451 185 E N 0.476 120.699 120.200 0.038 0.000 2.110 185 E HA -0.207 4.155 4.350 0.020 0.000 0.193 185 E C 2.127 178.763 176.600 0.059 0.000 0.988 185 E CA 1.513 57.938 56.400 0.041 0.000 0.804 185 E CB -0.203 29.518 29.700 0.036 0.000 0.745 185 E HN 0.660 nan 8.360 nan 0.000 0.458 186 E N -0.728 119.522 120.200 0.084 0.000 2.051 186 E HA -0.153 4.209 4.350 0.020 0.000 0.192 186 E C 2.090 178.763 176.600 0.123 0.000 0.991 186 E CA 1.402 57.871 56.400 0.114 0.000 0.799 186 E CB -0.028 29.765 29.700 0.156 0.000 0.748 186 E HN 0.100 nan 8.360 nan 0.000 0.449 187 V N 1.395 121.369 119.914 0.101 0.000 2.407 187 V HA -0.284 3.848 4.120 0.020 0.000 0.248 187 V C 2.071 178.201 176.094 0.060 0.000 1.055 187 V CA 1.703 64.035 62.300 0.054 0.000 1.049 187 V CB -0.363 31.360 31.823 -0.167 0.000 0.662 187 V HN 0.217 nan 8.190 nan 0.000 0.455 188 K N -0.342 120.083 120.400 0.042 0.000 2.009 188 K HA -0.126 4.206 4.320 0.020 0.000 0.210 188 K C 1.066 177.674 176.600 0.014 0.000 1.049 188 K CA 1.109 57.415 56.287 0.031 0.000 0.929 188 K CB -0.368 32.150 32.500 0.030 0.000 0.714 188 K HN 0.330 nan 8.250 nan 0.000 0.440 192 R N 0.832 121.223 120.500 -0.181 0.000 2.090 192 R HA 0.060 4.412 4.340 0.020 0.000 0.228 192 R C 2.054 178.228 176.300 -0.210 0.000 1.110 192 R CA 1.632 57.604 56.100 -0.214 0.000 0.973 192 R CB -0.068 30.160 30.300 -0.120 0.000 0.869 192 R HN 0.282 nan 8.270 nan 0.000 0.440 193 I N 0.793 121.277 120.570 -0.143 0.000 2.163 193 I HA -0.341 3.841 4.170 0.020 0.000 0.243 193 I C 2.111 178.130 176.117 -0.164 0.000 1.085 193 I CA 1.453 62.686 61.300 -0.111 0.000 1.347 193 I CB -0.331 37.643 38.000 -0.043 0.000 1.044 193 I HN 0.171 nan 8.210 nan 0.000 0.408 194 L N 0.484 121.568 121.223 -0.233 0.000 1.994 194 L HA -0.255 4.097 4.340 0.020 0.000 0.208 194 L C 2.668 179.383 176.870 -0.259 0.000 1.071 194 L CA 1.593 56.287 54.840 -0.245 0.000 0.745 194 L CB -0.678 41.222 42.059 -0.264 0.000 0.892 194 L HN 0.217 nan 8.230 nan 0.000 0.431 195 K N 0.715 120.744 120.400 -0.619 0.000 2.020 195 K HA -0.279 4.053 4.320 0.020 0.000 0.212 195 K C 2.276 178.663 176.600 -0.354 0.000 1.050 195 K CA 1.889 57.655 56.287 -0.868 0.000 0.929 195 K CB -0.086 31.610 32.500 -1.341 0.000 0.714 195 K HN 0.089 nan 8.250 nan 0.000 0.443 196 K N 0.042 120.280 120.400 -0.270 0.000 2.032 196 K HA -0.088 4.244 4.320 0.020 0.000 0.209 196 K C 1.001 177.551 176.600 -0.084 0.000 1.048 196 K CA 1.424 57.623 56.287 -0.146 0.000 0.927 196 K CB -0.448 31.984 32.500 -0.113 0.000 0.712 196 K HN 0.289 nan 8.250 nan 0.000 0.441 200 K N 0.000 120.396 120.400 -0.007 0.000 2.780 200 K HA 0.000 4.332 4.320 0.020 0.000 0.191 200 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 200 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 200 K HN 0.000 nan 8.250 nan 0.000 0.543