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 3bsf_1_B DATA FIRST_RESID 11 DATA SEQUENCE RPISTIVFIV AMQKEAQPLI NRLRLVEEVN TPFPKEVTWI MFKGMYKDLN DATA SEQUENCE INIVCPGKDS TLGVESVGTV PASLVTYASI LAIQPDLIIN AGTAGGFKAK DATA SEQUENCE GACISDVYVV STVAFHDRRI PVPVLDIYGV GMRNTFPTPN LIKELNLKVG DATA SEQUENCE RLSTGDSMDM SPHDEESITA NDATVKDMEG AAVAYVADIF KVPTILIKGV DATA SEQUENCE TDIVDGNRPT SEEFLENLAA VTAKLDESLT KVIDFISGKC LSDL 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 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.291 176.300 -0.015 0.000 0.893 11 R CA 0.000 56.095 56.100 -0.009 0.000 0.921 11 R CB 0.000 30.294 30.300 -0.011 0.000 0.687 12 P HA 0.114 nan 4.420 nan 0.000 0.269 12 P C 0.013 177.296 177.300 -0.028 0.000 1.215 12 P CA -0.120 62.966 63.100 -0.024 0.000 0.780 12 P CB 0.681 32.367 31.700 -0.024 0.000 0.898 13 I N 1.319 121.868 120.570 -0.034 0.000 2.683 13 I HA -0.094 4.074 4.170 -0.003 0.000 0.286 13 I C 1.763 177.865 176.117 -0.025 0.000 1.175 13 I CA 0.606 61.881 61.300 -0.040 0.000 1.429 13 I CB 0.501 38.473 38.000 -0.046 0.000 1.371 13 I HN 0.465 nan 8.210 nan 0.000 0.569 14 S N 3.264 118.948 115.700 -0.026 0.000 2.620 14 S HA 0.093 4.561 4.470 -0.003 0.000 0.234 14 S C 0.623 175.222 174.600 -0.002 0.000 1.064 14 S CA 0.519 58.712 58.200 -0.012 0.000 0.920 14 S CB 0.378 63.569 63.200 -0.015 0.000 0.826 14 S HN 0.807 nan 8.310 nan 0.000 0.557 15 T N 0.436 114.981 114.554 -0.015 0.000 2.841 15 T HA 0.727 5.076 4.350 -0.003 0.000 0.283 15 T C -0.785 173.897 174.700 -0.030 0.000 1.000 15 T CA -0.676 61.420 62.100 -0.007 0.000 0.977 15 T CB 1.324 70.186 68.868 -0.010 0.000 0.979 15 T HN 0.194 nan 8.240 nan 0.000 0.446 16 I N 3.001 123.564 120.570 -0.011 0.000 2.410 16 I HA 0.409 4.578 4.170 -0.003 0.000 0.286 16 I C -0.693 175.391 176.117 -0.054 0.000 1.009 16 I CA -1.276 59.975 61.300 -0.081 0.000 1.111 16 I CB 2.149 40.095 38.000 -0.090 0.000 1.262 16 I HN 0.429 nan 8.210 nan 0.000 0.443 17 V N 6.920 126.765 119.914 -0.114 0.000 2.370 17 V HA 0.343 4.461 4.120 -0.003 0.000 0.279 17 V C -0.312 175.711 176.094 -0.118 0.000 1.029 17 V CA -0.386 61.897 62.300 -0.028 0.000 0.870 17 V CB 1.107 32.923 31.823 -0.013 0.000 0.984 17 V HN 0.364 nan 8.190 nan 0.000 0.451 18 F N 5.124 125.089 119.950 0.025 0.000 2.404 18 F HA 0.530 5.056 4.527 -0.003 0.000 0.345 18 F C 0.272 176.082 175.800 0.018 0.000 1.110 18 F CA -0.531 57.480 58.000 0.017 0.000 1.130 18 F CB 1.278 40.287 39.000 0.015 0.000 1.129 18 F HN 0.206 nan 8.300 nan 0.000 0.500 19 I N 5.315 125.984 120.570 0.166 0.000 2.355 19 I HA 0.337 4.505 4.170 -0.003 0.000 0.288 19 I C -0.590 175.582 176.117 0.092 0.000 0.999 19 I CA -0.733 60.617 61.300 0.083 0.000 1.163 19 I CB 1.226 39.231 38.000 0.009 0.000 1.316 19 I HN 0.290 nan 8.210 nan 0.000 0.454 20 V N 3.352 123.311 119.914 0.075 0.000 2.656 20 V HA 0.795 4.913 4.120 -0.003 0.000 0.307 20 V C 0.677 176.790 176.094 0.032 0.000 1.051 20 V CA -0.505 61.829 62.300 0.057 0.000 0.893 20 V CB 1.623 33.476 31.823 0.051 0.000 0.999 20 V HN 0.724 nan 8.190 nan 0.000 0.426 21 A N 5.093 127.928 122.820 0.026 0.000 1.929 21 A HA 0.337 4.656 4.320 -0.003 0.000 0.216 21 A C 1.083 178.691 177.584 0.040 0.000 1.176 21 A CA 1.109 53.158 52.037 0.020 0.000 0.628 21 A CB -0.253 18.757 19.000 0.017 0.000 0.816 21 A HN 0.863 nan 8.150 nan 0.000 0.444 22 M N -1.068 118.561 119.600 0.048 0.000 2.393 22 M HA 0.242 4.720 4.480 -0.003 0.000 0.316 22 M C 0.528 176.854 176.300 0.043 0.000 1.087 22 M CA -0.336 54.998 55.300 0.057 0.000 0.937 22 M CB 2.079 34.722 32.600 0.071 0.000 1.668 22 M HN 0.375 nan 8.290 nan 0.000 0.438 23 Q N 2.258 122.090 119.800 0.053 0.000 2.224 23 Q HA -0.112 4.226 4.340 -0.003 0.000 0.203 23 Q C 1.192 177.180 176.000 -0.020 0.000 0.970 23 Q CA 1.636 57.457 55.803 0.031 0.000 0.865 23 Q CB 0.316 29.106 28.738 0.087 0.000 0.922 23 Q HN 0.625 nan 8.270 nan 0.000 0.445 24 K N 0.389 120.789 120.400 -0.000 0.000 2.032 24 K HA -0.200 4.118 4.320 -0.003 0.000 0.209 24 K C 1.878 178.454 176.600 -0.040 0.000 1.048 24 K CA 1.816 58.090 56.287 -0.021 0.000 0.927 24 K CB -0.068 32.427 32.500 -0.008 0.000 0.712 24 K HN 0.348 nan 8.250 nan 0.000 0.441 25 E N 0.336 120.525 120.200 -0.019 0.000 2.118 25 E HA -0.184 4.164 4.350 -0.003 0.000 0.195 25 E C 1.928 178.487 176.600 -0.068 0.000 0.992 25 E CA 1.169 57.555 56.400 -0.024 0.000 0.804 25 E CB -0.083 29.624 29.700 0.012 0.000 0.741 25 E HN 0.350 nan 8.360 nan 0.000 0.458 26 A N 0.748 123.510 122.820 -0.096 0.000 2.030 26 A HA -0.118 4.200 4.320 -0.003 0.000 0.215 26 A C 2.029 179.481 177.584 -0.220 0.000 1.164 26 A CA 0.651 52.586 52.037 -0.170 0.000 0.697 26 A CB -0.124 18.764 19.000 -0.186 0.000 0.827 26 A HN 0.047 nan 8.150 nan 0.000 0.457 27 Q N 0.806 120.489 119.800 -0.195 0.000 2.045 27 Q HA -0.212 4.126 4.340 -0.003 0.000 0.215 27 Q C -0.708 175.185 176.000 -0.178 0.000 1.026 27 Q CA 3.082 58.765 55.803 -0.200 0.000 0.885 27 Q CB -1.593 27.069 28.738 -0.127 0.000 0.984 27 Q HN 0.460 nan 8.270 nan 0.000 0.414 28 P HA -0.194 nan 4.420 nan 0.000 0.215 28 P C 1.363 178.577 177.300 -0.144 0.000 1.163 28 P CA 1.374 64.403 63.100 -0.119 0.000 0.894 28 P CB -0.246 31.394 31.700 -0.099 0.000 0.791 29 L N -0.514 120.599 121.223 -0.183 0.000 1.990 29 L HA -0.196 4.143 4.340 -0.003 0.000 0.213 29 L C 2.258 178.998 176.870 -0.217 0.000 1.072 29 L CA 1.858 56.564 54.840 -0.223 0.000 0.755 29 L CB -1.339 40.533 42.059 -0.312 0.000 0.889 29 L HN -0.109 nan 8.230 nan 0.000 0.432 30 I N -0.085 120.331 120.570 -0.257 0.000 2.194 30 I HA -0.369 3.799 4.170 -0.003 0.000 0.246 30 I C 2.122 178.151 176.117 -0.147 0.000 1.093 30 I CA 1.472 62.619 61.300 -0.256 0.000 1.355 30 I CB -0.672 37.057 38.000 -0.452 0.000 1.046 30 I HN 0.447 nan 8.210 nan 0.000 0.413 31 N N 0.707 119.330 118.700 -0.129 0.000 2.109 31 N HA -0.164 4.575 4.740 -0.003 0.000 0.188 31 N C 1.923 177.401 175.510 -0.053 0.000 1.034 31 N CA 1.116 54.122 53.050 -0.074 0.000 0.846 31 N CB -0.488 37.959 38.487 -0.067 0.000 1.010 31 N HN 0.320 nan 8.380 nan 0.000 0.425 32 R N 0.879 121.339 120.500 -0.068 0.000 2.105 32 R HA 0.016 4.354 4.340 -0.003 0.000 0.239 32 R C 1.770 178.056 176.300 -0.024 0.000 1.135 32 R CA 0.929 57.001 56.100 -0.047 0.000 0.967 32 R CB -0.114 30.145 30.300 -0.068 0.000 0.861 32 R HN 0.200 nan 8.270 nan 0.000 0.442 33 L N -0.075 121.119 121.223 -0.048 0.000 2.558 33 L HA 0.151 4.490 4.340 -0.003 0.000 0.225 33 L C 0.374 177.266 176.870 0.036 0.000 1.128 33 L CA 0.104 54.944 54.840 -0.000 0.000 0.868 33 L CB 0.014 42.037 42.059 -0.061 0.000 1.006 33 L HN 0.192 nan 8.230 nan 0.000 0.454 34 R N 0.825 121.332 120.500 0.012 0.000 3.333 34 R HA -0.150 4.189 4.340 -0.003 0.000 0.256 34 R C -0.463 175.870 176.300 0.056 0.000 1.010 34 R CA 0.150 56.269 56.100 0.031 0.000 0.680 34 R CB -1.991 28.333 30.300 0.040 0.000 1.102 34 R HN 0.298 nan 8.270 nan 0.000 0.440 35 L N 0.022 121.278 121.223 0.056 0.000 2.417 35 L HA 0.358 4.696 4.340 -0.003 0.000 0.268 35 L C 0.900 177.883 176.870 0.188 0.000 1.158 35 L CA -0.279 54.630 54.840 0.115 0.000 0.819 35 L CB 1.045 43.174 42.059 0.117 0.000 1.112 35 L HN -0.050 nan 8.230 nan 0.000 0.458 36 V N 3.029 123.050 119.914 0.178 0.000 2.472 36 V HA 0.204 4.322 4.120 -0.003 0.000 0.290 36 V C 0.068 176.240 176.094 0.130 0.000 1.037 36 V CA -0.515 61.877 62.300 0.154 0.000 0.908 36 V CB 1.781 33.648 31.823 0.073 0.000 0.985 36 V HN 0.863 nan 8.190 nan 0.000 0.454 37 E N 4.303 124.522 120.200 0.031 0.000 2.217 37 E HA 0.135 4.483 4.350 -0.003 0.000 0.279 37 E C -0.162 176.305 176.600 -0.221 0.000 1.068 37 E CA -0.301 55.874 56.400 -0.375 0.000 0.882 37 E CB 0.680 30.065 29.700 -0.525 0.000 1.039 37 E HN 0.784 nan 8.360 nan 0.000 0.418 38 E N 3.116 123.188 120.200 -0.212 0.000 2.415 38 E HA -0.033 4.315 4.350 -0.003 0.000 0.263 38 E C 0.188 176.709 176.600 -0.132 0.000 0.995 38 E CA 0.029 56.350 56.400 -0.132 0.000 0.915 38 E CB 1.126 30.753 29.700 -0.122 0.000 0.951 38 E HN 0.419 nan 8.360 nan 0.000 0.449 39 V N 3.661 123.520 119.914 -0.091 0.000 2.283 39 V HA -0.083 4.036 4.120 -0.003 0.000 0.239 39 V C 0.362 176.415 176.094 -0.068 0.000 1.035 39 V CA 1.051 63.308 62.300 -0.072 0.000 1.018 39 V CB -0.467 31.326 31.823 -0.050 0.000 0.658 39 V HN 0.624 nan 8.190 nan 0.000 0.459 40 N N 1.577 120.235 118.700 -0.070 0.000 2.448 40 N HA 0.208 4.946 4.740 -0.003 0.000 0.250 40 N C 0.023 175.461 175.510 -0.120 0.000 1.136 40 N CA 0.046 53.051 53.050 -0.076 0.000 0.953 40 N CB 0.401 38.849 38.487 -0.066 0.000 1.251 40 N HN 0.616 nan 8.380 nan 0.000 0.502 41 T N -1.035 113.438 114.554 -0.135 0.000 2.904 41 T HA 0.298 4.646 4.350 -0.003 0.000 0.290 41 T C -1.616 172.875 174.700 -0.348 0.000 1.018 41 T CA -1.516 60.415 62.100 -0.283 0.000 1.075 41 T CB 1.482 70.231 68.868 -0.199 0.000 0.986 41 T HN 0.238 nan 8.240 nan 0.000 0.523 42 P HA 0.224 nan 4.420 nan 0.000 0.255 42 P C -0.773 176.380 177.300 -0.245 0.000 1.427 42 P CA -0.259 62.617 63.100 -0.372 0.000 0.863 42 P CB -0.307 31.184 31.700 -0.347 0.000 1.444 43 F N 0.861 120.842 119.950 0.052 0.000 2.457 43 F HA 0.522 5.047 4.527 -0.003 0.000 0.330 43 F C -1.719 174.051 175.800 -0.050 0.000 1.069 43 F CA -3.363 54.667 58.000 0.049 0.000 1.009 43 F CB -1.192 37.877 39.000 0.115 0.000 1.276 43 F HN -0.277 nan 8.300 nan 0.000 0.492 44 P HA 0.078 nan 4.420 nan 0.000 0.266 44 P C 0.575 177.838 177.300 -0.061 0.000 1.195 44 P CA -0.122 62.968 63.100 -0.018 0.000 0.768 44 P CB 0.648 32.298 31.700 -0.082 0.000 0.838 45 K N 2.514 122.887 120.400 -0.045 0.000 2.218 45 K HA -0.210 4.108 4.320 -0.003 0.000 0.205 45 K C 1.474 178.023 176.600 -0.084 0.000 1.046 45 K CA 1.419 57.676 56.287 -0.050 0.000 0.933 45 K CB 0.141 32.619 32.500 -0.035 0.000 0.728 45 K HN 0.498 nan 8.250 nan 0.000 0.454 46 E N 0.547 120.677 120.200 -0.116 0.000 2.299 46 E HA -0.057 4.291 4.350 -0.003 0.000 0.193 46 E C 1.077 177.542 176.600 -0.225 0.000 0.998 46 E CA 0.472 56.789 56.400 -0.138 0.000 0.851 46 E CB -0.631 29.003 29.700 -0.111 0.000 0.795 46 E HN 0.242 nan 8.360 nan 0.000 0.492 47 V N 0.903 120.579 119.914 -0.397 0.000 3.319 47 V HA 0.200 4.318 4.120 -0.003 0.000 0.303 47 V C 1.193 177.032 176.094 -0.425 0.000 1.094 47 V CA 0.346 62.239 62.300 -0.680 0.000 1.106 47 V CB 1.009 31.812 31.823 -1.700 0.000 1.099 47 V HN 0.181 nan 8.190 nan 0.000 0.476 48 T N -2.748 111.598 114.554 -0.346 0.000 3.092 48 T HA 0.228 4.576 4.350 -0.003 0.000 0.258 48 T C 0.093 174.885 174.700 0.155 0.000 1.031 48 T CA -0.389 61.688 62.100 -0.040 0.000 0.925 48 T CB -0.309 68.587 68.868 0.046 0.000 1.036 48 T HN 0.647 nan 8.240 nan 0.000 0.544 49 W N 3.259 124.566 121.300 0.012 0.000 2.257 49 W HA 0.440 5.098 4.660 -0.004 0.000 0.337 49 W C 0.605 177.200 176.519 0.127 0.000 1.321 49 W CA -2.242 55.107 57.345 0.007 0.000 1.267 49 W CB -0.408 28.912 29.460 -0.234 0.000 1.187 49 W HN 0.306 nan 8.180 nan 0.000 0.565 50 I N 1.425 122.203 120.570 0.346 0.000 2.693 50 I HA 0.734 4.903 4.170 -0.003 0.000 0.303 50 I C -0.559 175.680 176.117 0.203 0.000 1.025 50 I CA -1.377 60.039 61.300 0.194 0.000 1.086 50 I CB 2.200 40.257 38.000 0.096 0.000 1.268 50 I HN 0.433 nan 8.210 nan 0.000 0.440 51 M N 4.459 124.055 119.600 -0.007 0.000 2.446 51 M HA 0.585 5.063 4.480 -0.003 0.000 0.294 51 M C -2.280 173.873 176.300 -0.245 0.000 1.158 51 M CA -0.322 55.008 55.300 0.049 0.000 0.899 51 M CB 2.442 35.113 32.600 0.118 0.000 1.687 51 M HN 0.602 nan 8.290 nan 0.000 0.455 52 F N 3.366 123.368 119.950 0.088 0.000 2.477 52 F HA 0.555 5.080 4.527 -0.003 0.000 0.335 52 F C -0.284 175.548 175.800 0.054 0.000 1.130 52 F CA -0.596 57.437 58.000 0.055 0.000 0.948 52 F CB 1.756 40.778 39.000 0.037 0.000 1.154 52 F HN 0.490 nan 8.300 nan 0.000 0.439 53 K N 1.787 122.289 120.400 0.169 0.000 2.156 53 K HA 0.914 5.232 4.320 -0.003 0.000 0.250 53 K C -0.452 176.219 176.600 0.118 0.000 0.955 53 K CA -0.704 55.656 56.287 0.121 0.000 0.855 53 K CB 2.010 34.544 32.500 0.058 0.000 1.101 53 K HN 0.863 nan 8.250 nan 0.000 0.434 54 G N 1.664 110.528 108.800 0.107 0.000 2.579 54 G HA2 0.451 4.409 3.960 -0.003 0.000 0.292 54 G HA3 0.451 4.409 3.960 -0.003 0.000 0.292 54 G C -1.958 173.007 174.900 0.107 0.000 1.484 54 G CA -0.864 44.297 45.100 0.102 0.000 0.813 54 G HN 0.419 nan 8.290 nan 0.000 0.515 55 M N 1.632 121.292 119.600 0.100 0.000 2.027 55 M HA 0.375 4.853 4.480 -0.003 0.000 0.329 55 M C -1.226 175.150 176.300 0.127 0.000 0.971 55 M CA -0.733 54.626 55.300 0.097 0.000 0.933 55 M CB 1.141 33.771 32.600 0.051 0.000 1.392 55 M HN 0.509 nan 8.290 nan 0.000 0.394 56 Y N 5.075 125.396 120.300 0.034 0.000 2.367 56 Y HA 0.429 4.978 4.550 -0.003 0.000 0.342 56 Y C 0.723 176.638 175.900 0.025 0.000 0.979 56 Y CA 0.042 58.160 58.100 0.030 0.000 1.161 56 Y CB 0.366 38.849 38.460 0.039 0.000 1.155 56 Y HN 0.789 nan 8.280 nan 0.000 0.503 57 K N 1.982 122.135 120.400 -0.411 0.000 1.721 57 K HA -0.319 3.999 4.320 -0.003 0.000 0.121 57 K C -0.524 176.012 176.600 -0.108 0.000 1.152 57 K CA 2.069 58.170 56.287 -0.309 0.000 0.360 57 K CB -0.862 31.394 32.500 -0.406 0.000 0.626 57 K HN 0.684 nan 8.250 nan 0.000 0.878 58 D N 1.670 122.033 120.400 -0.061 0.000 2.889 58 D HA 0.322 4.960 4.640 -0.003 0.000 0.243 58 D C -0.816 175.497 176.300 0.021 0.000 1.270 58 D CA 0.374 54.363 54.000 -0.019 0.000 0.838 58 D CB -0.241 40.543 40.800 -0.026 0.000 1.040 58 D HN 0.140 nan 8.370 nan 0.000 0.480 59 L N 0.293 121.552 121.223 0.060 0.000 2.464 59 L HA 0.386 4.724 4.340 -0.003 0.000 0.266 59 L C -0.306 176.627 176.870 0.104 0.000 0.965 59 L CA -0.953 53.942 54.840 0.092 0.000 0.833 59 L CB 2.104 44.256 42.059 0.155 0.000 1.296 59 L HN -0.207 nan 8.230 nan 0.000 0.405 60 N N 4.409 123.155 118.700 0.077 0.000 2.602 60 N HA 0.298 5.036 4.740 -0.003 0.000 0.238 60 N C -0.571 175.001 175.510 0.105 0.000 1.084 60 N CA -0.376 52.721 53.050 0.077 0.000 0.952 60 N CB 1.127 39.640 38.487 0.045 0.000 1.244 60 N HN 0.363 nan 8.380 nan 0.000 0.512 61 I N 1.788 122.445 120.570 0.146 0.000 2.441 61 I HA 0.191 4.359 4.170 -0.003 0.000 0.287 61 I C 0.136 176.366 176.117 0.187 0.000 1.049 61 I CA -0.325 61.095 61.300 0.199 0.000 1.381 61 I CB -0.002 38.125 38.000 0.211 0.000 1.409 61 I HN 0.185 nan 8.210 nan 0.000 0.523 62 N N 6.434 125.269 118.700 0.226 0.000 2.410 62 N HA 0.527 5.265 4.740 -0.003 0.000 0.287 62 N C -0.845 174.835 175.510 0.284 0.000 1.044 62 N CA -0.387 52.787 53.050 0.208 0.000 0.881 62 N CB 2.264 40.835 38.487 0.141 0.000 1.405 62 N HN 0.436 nan 8.380 nan 0.000 0.490 63 I N 2.381 123.123 120.570 0.285 0.000 2.328 63 I HA 0.363 4.532 4.170 -0.003 0.000 0.287 63 I C -0.632 175.679 176.117 0.324 0.000 1.012 63 I CA -0.925 60.549 61.300 0.290 0.000 1.195 63 I CB 1.094 39.184 38.000 0.150 0.000 1.350 63 I HN 0.093 nan 8.210 nan 0.000 0.464 64 V N 5.857 125.925 119.914 0.256 0.000 2.435 64 V HA 0.364 4.483 4.120 -0.003 0.000 0.290 64 V C -0.267 175.912 176.094 0.142 0.000 1.030 64 V CA -0.518 61.922 62.300 0.233 0.000 0.881 64 V CB 1.906 33.853 31.823 0.207 0.000 0.983 64 V HN 0.855 nan 8.190 nan 0.000 0.445 65 C N 7.202 126.595 119.300 0.156 0.000 2.563 65 C HA 0.623 5.081 4.460 -0.003 0.000 0.314 65 C C -1.307 173.702 174.990 0.031 0.000 1.199 65 C CA -1.692 57.380 59.018 0.091 0.000 1.564 65 C CB 2.224 30.067 27.740 0.172 0.000 2.173 65 C HN 0.777 nan 8.230 nan 0.000 0.485 66 P HA 0.150 nan 4.420 nan 0.000 0.230 66 P C 0.841 178.278 177.300 0.229 0.000 1.158 66 P CA 2.011 65.076 63.100 -0.058 0.000 0.769 66 P CB -0.055 31.587 31.700 -0.098 0.000 0.807 67 G N 0.656 109.560 108.800 0.173 0.000 2.553 67 G HA2 -0.210 3.749 3.960 -0.003 0.000 0.242 67 G HA3 -0.210 3.749 3.960 -0.003 0.000 0.242 67 G C -0.802 174.180 174.900 0.136 0.000 1.277 67 G CA -0.498 44.708 45.100 0.176 0.000 0.910 67 G HN 0.250 nan 8.290 nan 0.000 0.576 68 K N 0.645 121.116 120.400 0.119 0.000 2.164 68 K HA 0.425 4.743 4.320 -0.003 0.000 0.258 68 K C -0.528 176.122 176.600 0.085 0.000 0.951 68 K CA -0.730 55.611 56.287 0.091 0.000 0.844 68 K CB 1.930 34.475 32.500 0.074 0.000 1.099 68 K HN 0.610 nan 8.250 nan 0.000 0.435 69 D N 0.953 121.396 120.400 0.072 0.000 2.488 69 D HA -0.079 4.560 4.640 -0.003 0.000 0.238 69 D C 1.127 177.455 176.300 0.046 0.000 1.138 69 D CA 0.451 54.488 54.000 0.062 0.000 0.873 69 D CB 0.810 41.641 40.800 0.052 0.000 1.183 69 D HN 0.493 nan 8.370 nan 0.000 0.458 70 S N 1.315 117.037 115.700 0.037 0.000 2.481 70 S HA -0.110 4.358 4.470 -0.003 0.000 0.231 70 S C 1.469 176.081 174.600 0.019 0.000 0.996 70 S CA 0.975 59.189 58.200 0.022 0.000 0.942 70 S CB 0.113 63.317 63.200 0.008 0.000 0.768 70 S HN 0.504 nan 8.310 nan 0.000 0.520 71 T N 1.775 116.342 114.554 0.022 0.000 3.044 71 T HA 0.335 4.683 4.350 -0.003 0.000 0.237 71 T C 1.498 176.211 174.700 0.021 0.000 1.001 71 T CA 0.202 62.313 62.100 0.018 0.000 1.160 71 T CB -0.134 68.744 68.868 0.016 0.000 0.889 71 T HN 0.165 nan 8.240 nan 0.000 0.442 72 L N 0.853 122.091 121.223 0.025 0.000 2.341 72 L HA 0.223 4.561 4.340 -0.003 0.000 0.214 72 L C 2.141 179.029 176.870 0.029 0.000 1.115 72 L CA 1.341 56.197 54.840 0.026 0.000 0.820 72 L CB -1.551 40.525 42.059 0.028 0.000 0.944 72 L HN 0.632 nan 8.230 nan 0.000 0.452 73 G N 0.321 109.141 108.800 0.033 0.000 2.155 73 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.257 73 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.257 73 G C 0.301 175.227 174.900 0.043 0.000 0.983 73 G CA 0.574 45.696 45.100 0.037 0.000 0.676 73 G HN 0.276 nan 8.290 nan 0.000 0.528 74 V N -0.277 119.664 119.914 0.045 0.000 2.850 74 V HA 0.732 4.851 4.120 -0.003 0.000 0.315 74 V C 0.437 176.566 176.094 0.058 0.000 1.064 74 V CA -0.833 61.496 62.300 0.049 0.000 0.979 74 V CB 1.449 33.299 31.823 0.045 0.000 1.039 74 V HN 0.305 nan 8.190 nan 0.000 0.452 75 E N 2.742 122.979 120.200 0.062 0.000 2.529 75 E HA 0.088 4.436 4.350 -0.003 0.000 0.259 75 E C 0.091 176.729 176.600 0.062 0.000 0.966 75 E CA 0.661 57.102 56.400 0.068 0.000 0.937 75 E CB 0.341 30.082 29.700 0.068 0.000 0.923 75 E HN 0.589 nan 8.360 nan 0.000 0.468 76 S N 2.343 118.085 115.700 0.070 0.000 3.919 76 S HA 0.158 4.627 4.470 -0.003 0.000 0.245 76 S C 0.192 174.818 174.600 0.043 0.000 1.344 76 S CA -0.633 57.605 58.200 0.064 0.000 0.896 76 S CB -0.758 62.498 63.200 0.094 0.000 1.557 76 S HN 0.402 nan 8.310 nan 0.000 0.468 77 V N 0.595 120.529 119.914 0.033 0.000 3.336 77 V HA 1.004 5.122 4.120 -0.003 0.000 0.304 77 V C 0.713 176.815 176.094 0.012 0.000 1.073 77 V CA 0.104 62.415 62.300 0.018 0.000 1.074 77 V CB 0.050 31.881 31.823 0.013 0.000 1.161 77 V HN 0.837 nan 8.190 nan 0.000 0.460 78 G N 0.697 109.499 108.800 0.004 0.000 2.555 78 G HA2 0.042 4.000 3.960 -0.003 0.000 0.686 78 G HA3 0.042 4.000 3.960 -0.003 0.000 0.686 78 G C 0.297 175.206 174.900 0.015 0.000 1.275 78 G CA 0.413 45.519 45.100 0.009 0.000 0.871 78 G HN 2.077 nan 8.290 nan 0.000 0.603 79 T N -2.352 112.224 114.554 0.036 0.000 2.821 79 T HA -0.024 4.324 4.350 -0.003 0.000 0.267 79 T C 2.389 177.119 174.700 0.049 0.000 1.046 79 T CA 2.502 64.642 62.100 0.067 0.000 1.139 79 T CB -0.233 68.726 68.868 0.151 0.000 0.871 79 T HN 1.073 nan 8.240 nan 0.000 0.454 80 V N 3.046 122.979 119.914 0.032 0.000 2.261 80 V HA -0.058 4.061 4.120 -0.003 0.000 0.246 80 V C -0.128 175.980 176.094 0.023 0.000 1.047 80 V CA 1.913 64.231 62.300 0.029 0.000 1.015 80 V CB -1.326 30.513 31.823 0.026 0.000 0.642 80 V HN 0.414 nan 8.190 nan 0.000 0.446 81 P HA -0.061 nan 4.420 nan 0.000 0.217 81 P C 1.602 178.833 177.300 -0.115 0.000 1.151 81 P CA 1.673 64.765 63.100 -0.013 0.000 0.828 81 P CB -0.127 31.582 31.700 0.016 0.000 0.788 82 A N 0.152 122.932 122.820 -0.068 0.000 1.933 82 A HA -0.176 4.142 4.320 -0.003 0.000 0.218 82 A C 2.347 179.890 177.584 -0.067 0.000 1.175 82 A CA 2.271 54.261 52.037 -0.078 0.000 0.628 82 A CB -1.507 17.477 19.000 -0.027 0.000 0.814 82 A HN 0.342 nan 8.150 nan 0.000 0.444 83 S N -0.066 115.628 115.700 -0.010 0.000 2.362 83 S HA -0.021 4.447 4.470 -0.003 0.000 0.221 83 S C 1.935 176.535 174.600 0.000 0.000 1.032 83 S CA 1.079 59.306 58.200 0.045 0.000 0.973 83 S CB -0.835 62.436 63.200 0.119 0.000 0.849 83 S HN 0.414 nan 8.310 nan 0.000 0.465 84 L N 1.217 122.412 121.223 -0.046 0.000 1.997 84 L HA -0.126 4.212 4.340 -0.003 0.000 0.216 84 L C 2.817 179.503 176.870 -0.308 0.000 1.074 84 L CA 1.566 56.372 54.840 -0.057 0.000 0.763 84 L CB -0.966 41.129 42.059 0.059 0.000 0.890 84 L HN 0.242 nan 8.230 nan 0.000 0.434 85 V N -0.382 119.123 119.914 -0.683 0.000 2.282 85 V HA -0.341 3.778 4.120 -0.003 0.000 0.249 85 V C 2.560 178.401 176.094 -0.421 0.000 1.057 85 V CA 2.546 64.264 62.300 -0.970 0.000 1.032 85 V CB -0.703 30.607 31.823 -0.855 0.000 0.645 85 V HN 0.525 nan 8.190 nan 0.000 0.447 86 T N -1.303 113.129 114.554 -0.203 0.000 2.833 86 T HA -0.224 4.124 4.350 -0.003 0.000 0.269 86 T C 1.608 176.300 174.700 -0.013 0.000 1.054 86 T CA 1.998 64.053 62.100 -0.076 0.000 1.135 86 T CB -0.330 68.533 68.868 -0.008 0.000 0.869 86 T HN 0.642 nan 8.240 nan 0.000 0.466 87 Y N 1.992 122.238 120.300 -0.090 0.000 2.130 87 Y HA 0.084 4.632 4.550 -0.002 0.000 0.287 87 Y C 2.574 178.420 175.900 -0.090 0.000 1.124 87 Y CA 1.015 59.091 58.100 -0.039 0.000 1.118 87 Y CB -0.834 37.669 38.460 0.071 0.000 0.994 87 Y HN 0.144 nan 8.280 nan 0.000 0.497 88 A N -0.218 122.680 122.820 0.130 0.000 1.892 88 A HA -0.244 4.074 4.320 -0.003 0.000 0.218 88 A C 2.370 180.025 177.584 0.119 0.000 1.188 88 A CA 2.438 54.563 52.037 0.148 0.000 0.631 88 A CB -1.317 17.852 19.000 0.281 0.000 0.822 88 A HN 0.559 nan 8.150 nan 0.000 0.447 89 S N -0.272 115.464 115.700 0.060 0.000 2.356 89 S HA -0.116 4.352 4.470 -0.003 0.000 0.223 89 S C 1.842 176.413 174.600 -0.048 0.000 1.032 89 S CA 1.394 59.669 58.200 0.125 0.000 1.005 89 S CB -0.520 62.716 63.200 0.061 0.000 0.867 89 S HN 0.528 nan 8.310 nan 0.000 0.449 90 I N 1.573 122.024 120.570 -0.199 0.000 2.091 90 I HA -0.241 3.927 4.170 -0.003 0.000 0.239 90 I C 2.145 178.017 176.117 -0.409 0.000 1.061 90 I CA 1.382 62.469 61.300 -0.355 0.000 1.317 90 I CB -0.419 37.214 38.000 -0.612 0.000 1.031 90 I HN 0.251 nan 8.210 nan 0.000 0.401 91 L N 0.040 120.952 121.223 -0.517 0.000 2.083 91 L HA -0.193 4.146 4.340 -0.003 0.000 0.209 91 L C 2.589 179.350 176.870 -0.181 0.000 1.083 91 L CA 1.147 55.746 54.840 -0.402 0.000 0.752 91 L CB -0.832 40.959 42.059 -0.447 0.000 0.899 91 L HN 0.288 nan 8.230 nan 0.000 0.433 92 A N 1.433 124.201 122.820 -0.087 0.000 1.935 92 A HA -0.037 4.282 4.320 -0.003 0.000 0.211 92 A C 1.508 179.058 177.584 -0.058 0.000 1.388 92 A CA 0.792 52.812 52.037 -0.028 0.000 0.600 92 A CB -0.773 18.264 19.000 0.061 0.000 1.011 92 A HN 0.375 nan 8.150 nan 0.000 0.481 93 I N -1.178 119.368 120.570 -0.039 0.000 2.882 93 I HA 0.160 4.328 4.170 -0.003 0.000 0.276 93 I C 0.424 176.508 176.117 -0.055 0.000 1.096 93 I CA -0.032 61.240 61.300 -0.045 0.000 1.872 93 I CB -1.377 36.607 38.000 -0.027 0.000 1.383 93 I HN 0.540 nan 8.210 nan 0.000 0.758 94 Q N 4.120 123.870 119.800 -0.083 0.000 3.892 94 Q HA -0.082 4.256 4.340 -0.003 0.000 0.387 94 Q C -1.980 173.973 176.000 -0.078 0.000 1.062 94 Q CA -0.367 55.375 55.803 -0.102 0.000 1.333 94 Q CB 0.366 29.048 28.738 -0.093 0.000 0.993 94 Q HN 0.485 nan 8.270 nan 0.000 0.454 95 P HA 0.151 nan 4.420 nan 0.000 0.281 95 P C -0.616 176.632 177.300 -0.087 0.000 1.264 95 P CA -0.409 62.646 63.100 -0.076 0.000 0.824 95 P CB 1.168 32.820 31.700 -0.080 0.000 1.092 96 D N -0.284 120.063 120.400 -0.089 0.000 2.216 96 D HA 0.084 4.722 4.640 -0.003 0.000 0.208 96 D C 0.242 176.450 176.300 -0.153 0.000 0.960 96 D CA 1.173 55.110 54.000 -0.105 0.000 0.861 96 D CB 0.269 41.015 40.800 -0.090 0.000 0.985 96 D HN 0.135 nan 8.370 nan 0.000 0.493 97 L N 0.908 122.037 121.223 -0.157 0.000 2.470 97 L HA 0.426 4.765 4.340 -0.003 0.000 0.268 97 L C -1.410 175.338 176.870 -0.203 0.000 0.964 97 L CA -0.675 54.045 54.840 -0.201 0.000 0.839 97 L CB 2.375 44.310 42.059 -0.206 0.000 1.276 97 L HN -0.162 nan 8.230 nan 0.000 0.403 98 I N 5.657 126.115 120.570 -0.187 0.000 2.404 98 I HA 0.603 4.771 4.170 -0.003 0.000 0.293 98 I C -1.329 174.661 176.117 -0.211 0.000 0.992 98 I CA -0.502 60.684 61.300 -0.190 0.000 1.149 98 I CB 1.091 39.023 38.000 -0.114 0.000 1.315 98 I HN 0.626 nan 8.210 nan 0.000 0.446 99 I N 6.272 126.645 120.570 -0.328 0.000 2.465 99 I HA 0.316 4.484 4.170 -0.003 0.000 0.291 99 I C -0.811 175.240 176.117 -0.111 0.000 1.014 99 I CA -0.696 60.438 61.300 -0.277 0.000 1.093 99 I CB 1.976 39.665 38.000 -0.518 0.000 1.267 99 I HN 0.570 nan 8.210 nan 0.000 0.431 100 N N 5.180 123.874 118.700 -0.010 0.000 2.501 100 N HA 0.639 5.377 4.740 -0.003 0.000 0.245 100 N C -1.012 174.549 175.510 0.084 0.000 0.974 100 N CA -0.210 52.867 53.050 0.045 0.000 0.941 100 N CB 1.229 39.724 38.487 0.015 0.000 1.122 100 N HN 0.748 nan 8.380 nan 0.000 0.507 101 A N 2.008 124.912 122.820 0.140 0.000 2.322 101 A HA 0.999 5.318 4.320 -0.003 0.000 0.327 101 A C 0.241 177.871 177.584 0.077 0.000 1.134 101 A CA -0.127 51.984 52.037 0.123 0.000 0.831 101 A CB 1.190 20.296 19.000 0.176 0.000 1.288 101 A HN 0.891 nan 8.150 nan 0.000 0.472 102 G N -0.906 107.930 108.800 0.060 0.000 2.336 102 G HA2 0.551 4.509 3.960 -0.003 0.000 0.300 102 G HA3 0.551 4.509 3.960 -0.003 0.000 0.300 102 G C -0.369 174.564 174.900 0.055 0.000 1.375 102 G CA 0.051 45.182 45.100 0.051 0.000 0.885 102 G HN 1.587 nan 8.290 nan 0.000 0.599 103 T N -1.558 113.040 114.554 0.074 0.000 2.788 103 T HA 0.905 5.253 4.350 -0.003 0.000 0.287 103 T C 0.554 175.286 174.700 0.054 0.000 1.007 103 T CA 0.833 62.989 62.100 0.093 0.000 1.005 103 T CB 1.649 70.628 68.868 0.185 0.000 1.012 103 T HN 2.429 nan 8.240 nan 0.000 0.530 104 A N -0.219 122.623 122.820 0.035 0.000 2.536 104 A HA 0.807 5.125 4.320 -0.003 0.000 0.293 104 A C -0.130 177.410 177.584 -0.073 0.000 1.119 104 A CA -0.677 51.339 52.037 -0.036 0.000 0.654 104 A CB 0.638 19.614 19.000 -0.041 0.000 1.291 104 A HN 1.354 nan 8.150 nan 0.000 0.439 105 G N -0.730 107.980 108.800 -0.149 0.000 2.377 105 G HA2 0.602 4.560 3.960 -0.003 0.000 0.299 105 G HA3 0.602 4.560 3.960 -0.003 0.000 0.299 105 G C 0.083 174.793 174.900 -0.316 0.000 1.150 105 G CA 0.216 45.173 45.100 -0.239 0.000 0.847 105 G HN 1.419 nan 8.290 nan 0.000 0.501 106 G N -0.427 108.181 108.800 -0.320 0.000 2.453 106 G HA2 0.596 4.554 3.960 -0.003 0.000 0.323 106 G HA3 0.596 4.554 3.960 -0.003 0.000 0.323 106 G C -1.416 173.245 174.900 -0.399 0.000 1.198 106 G CA -0.689 44.236 45.100 -0.292 0.000 0.959 106 G HN 0.378 nan 8.290 nan 0.000 0.482 107 F N 0.833 120.738 119.950 -0.074 0.000 2.347 107 F HA 0.296 4.821 4.527 -0.003 0.000 0.366 107 F C 1.619 177.401 175.800 -0.029 0.000 1.107 107 F CA -1.155 56.814 58.000 -0.053 0.000 1.058 107 F CB 2.339 41.299 39.000 -0.067 0.000 1.236 107 F HN 0.677 nan 8.300 nan 0.000 0.456 108 K N 1.637 122.125 120.400 0.146 0.000 2.281 108 K HA -0.121 4.197 4.320 -0.003 0.000 0.203 108 K C 1.727 178.384 176.600 0.096 0.000 1.046 108 K CA 1.500 57.847 56.287 0.101 0.000 0.938 108 K CB -0.162 32.379 32.500 0.069 0.000 0.737 108 K HN 0.558 nan 8.250 nan 0.000 0.458 109 A N 1.731 124.616 122.820 0.109 0.000 2.024 109 A HA -0.103 4.215 4.320 -0.003 0.000 0.220 109 A C 1.511 179.120 177.584 0.042 0.000 1.164 109 A CA 1.267 53.336 52.037 0.054 0.000 0.643 109 A CB -0.172 18.838 19.000 0.016 0.000 0.806 109 A HN 0.222 nan 8.150 nan 0.000 0.451 110 K N -1.254 119.189 120.400 0.072 0.000 2.437 110 K HA 0.246 4.564 4.320 -0.003 0.000 0.205 110 K C 0.842 177.497 176.600 0.092 0.000 1.026 110 K CA 0.564 56.885 56.287 0.058 0.000 1.153 110 K CB 0.013 32.539 32.500 0.044 0.000 0.863 110 K HN 0.711 nan 8.250 nan 0.000 0.502 111 G N 1.472 110.330 108.800 0.097 0.000 2.147 111 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.244 111 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.244 111 G C 0.175 175.178 174.900 0.170 0.000 1.005 111 G CA 0.228 45.397 45.100 0.115 0.000 0.713 111 G HN 0.425 nan 8.290 nan 0.000 0.515 112 A N -0.241 122.674 122.820 0.159 0.000 2.343 112 A HA 0.619 4.937 4.320 -0.003 0.000 0.305 112 A C 0.913 178.578 177.584 0.134 0.000 1.308 112 A CA 0.337 52.491 52.037 0.194 0.000 0.949 112 A CB 0.089 19.123 19.000 0.057 0.000 1.148 112 A HN 0.862 nan 8.150 nan 0.000 0.545 113 C N 2.199 121.584 119.300 0.142 0.000 2.422 113 C HA 0.449 4.908 4.460 -0.003 0.000 0.364 113 C C 1.053 176.090 174.990 0.078 0.000 1.251 113 C CA -0.449 58.618 59.018 0.081 0.000 2.441 113 C CB 0.096 27.869 27.740 0.055 0.000 2.393 113 C HN 0.797 nan 8.230 nan 0.000 0.606 114 I N 1.834 122.432 120.570 0.047 0.000 2.938 114 I HA 0.151 4.319 4.170 -0.003 0.000 0.285 114 I C 1.431 177.572 176.117 0.041 0.000 1.182 114 I CA 1.779 63.102 61.300 0.040 0.000 1.388 114 I CB 0.654 38.668 38.000 0.024 0.000 1.390 114 I HN 0.914 nan 8.210 nan 0.000 0.600 115 S N 1.665 117.389 115.700 0.040 0.000 2.981 115 S HA -0.221 4.248 4.470 -0.003 0.000 0.274 115 S C 0.243 174.864 174.600 0.035 0.000 1.297 115 S CA 1.247 59.465 58.200 0.030 0.000 1.266 115 S CB -1.636 61.571 63.200 0.011 0.000 1.542 115 S HN 0.854 nan 8.310 nan 0.000 0.674 116 D N 0.568 121.008 120.400 0.066 0.000 2.423 116 D HA 0.400 5.038 4.640 -0.003 0.000 0.238 116 D C -0.057 176.287 176.300 0.074 0.000 1.142 116 D CA 0.522 54.551 54.000 0.048 0.000 0.884 116 D CB 0.964 41.848 40.800 0.139 0.000 1.199 116 D HN 0.160 nan 8.370 nan 0.000 0.438 117 V N 3.342 123.236 119.914 -0.034 0.000 2.305 117 V HA 0.214 4.332 4.120 -0.003 0.000 0.275 117 V C -0.780 175.291 176.094 -0.039 0.000 1.020 117 V CA -0.689 61.619 62.300 0.014 0.000 0.811 117 V CB -0.188 31.627 31.823 -0.014 0.000 1.031 117 V HN 0.401 nan 8.190 nan 0.000 0.439 118 Y N 2.668 122.970 120.300 0.003 0.000 2.403 118 Y HA 0.585 5.133 4.550 -0.003 0.000 0.323 118 Y C 0.391 176.294 175.900 0.005 0.000 1.226 118 Y CA -0.795 57.307 58.100 0.003 0.000 1.235 118 Y CB 1.722 40.187 38.460 0.008 0.000 1.248 118 Y HN 0.288 nan 8.280 nan 0.000 0.489 119 V N 3.240 123.256 119.914 0.171 0.000 2.304 119 V HA 0.182 4.300 4.120 -0.003 0.000 0.278 119 V C -0.532 175.626 176.094 0.106 0.000 1.018 119 V CA -1.025 61.335 62.300 0.101 0.000 0.814 119 V CB 0.793 32.645 31.823 0.049 0.000 1.021 119 V HN 0.542 nan 8.190 nan 0.000 0.440 120 V N 4.964 124.930 119.914 0.087 0.000 2.644 120 V HA -0.029 4.090 4.120 -0.003 0.000 0.305 120 V C 1.611 177.732 176.094 0.045 0.000 1.053 120 V CA 1.378 63.712 62.300 0.056 0.000 1.186 120 V CB 1.110 32.950 31.823 0.027 0.000 0.895 120 V HN 1.086 nan 8.190 nan 0.000 0.490 121 S N 2.782 118.504 115.700 0.036 0.000 2.444 121 S HA 0.083 4.551 4.470 -0.003 0.000 0.223 121 S C 0.837 175.446 174.600 0.015 0.000 1.054 121 S CA 0.631 58.846 58.200 0.025 0.000 0.947 121 S CB 0.514 63.729 63.200 0.024 0.000 0.850 121 S HN 0.805 nan 8.310 nan 0.000 0.527 122 T N 0.621 115.180 114.554 0.009 0.000 2.933 122 T HA 0.651 4.999 4.350 -0.003 0.000 0.305 122 T C -1.694 172.999 174.700 -0.012 0.000 1.092 122 T CA -0.481 61.620 62.100 0.003 0.000 1.008 122 T CB 1.823 70.693 68.868 0.004 0.000 1.102 122 T HN 0.319 nan 8.240 nan 0.000 0.469 123 V N 3.126 123.024 119.914 -0.027 0.000 2.914 123 V HA 1.020 5.139 4.120 -0.003 0.000 0.314 123 V C -0.633 175.405 176.094 -0.094 0.000 1.084 123 V CA 0.025 62.284 62.300 -0.068 0.000 0.963 123 V CB 1.679 33.443 31.823 -0.099 0.000 1.025 123 V HN 1.380 nan 8.190 nan 0.000 0.432 124 A N 3.982 126.719 122.820 -0.138 0.000 2.588 124 A HA 0.850 5.168 4.320 -0.003 0.000 0.290 124 A C -1.693 175.749 177.584 -0.236 0.000 1.136 124 A CA -0.585 51.373 52.037 -0.132 0.000 0.681 124 A CB 1.308 20.300 19.000 -0.012 0.000 1.282 124 A HN 0.694 nan 8.150 nan 0.000 0.421 125 F N 1.419 121.310 119.950 -0.099 0.000 2.404 125 F HA 0.403 4.929 4.527 -0.001 0.000 0.339 125 F C 1.753 177.498 175.800 -0.092 0.000 1.105 125 F CA 0.168 58.068 58.000 -0.167 0.000 1.087 125 F CB 1.343 40.223 39.000 -0.199 0.000 1.143 125 F HN 0.792 nan 8.300 nan 0.000 0.491 126 H N 0.265 119.427 119.070 0.154 0.000 2.705 126 H HA 0.131 4.686 4.556 -0.003 0.000 0.269 126 H C -0.036 175.346 175.328 0.091 0.000 0.998 126 H CA 0.276 56.379 56.048 0.091 0.000 1.193 126 H CB 0.353 30.151 29.762 0.060 0.000 1.485 126 H HN 0.618 nan 8.280 nan 0.000 0.521 127 D N 1.282 121.741 120.400 0.099 0.000 2.593 127 D HA 0.060 4.699 4.640 -0.003 0.000 0.241 127 D C 0.197 176.503 176.300 0.009 0.000 1.257 127 D CA -0.530 53.537 54.000 0.112 0.000 0.828 127 D CB -0.020 40.834 40.800 0.090 0.000 1.049 127 D HN 0.247 nan 8.370 nan 0.000 0.490 128 R N 1.098 121.583 120.500 -0.025 0.000 2.983 128 R HA 0.306 4.644 4.340 -0.003 0.000 0.300 128 R C -0.397 175.872 176.300 -0.053 0.000 1.367 128 R CA -0.523 55.507 56.100 -0.118 0.000 1.564 128 R CB 0.741 30.847 30.300 -0.324 0.000 1.314 128 R HN -0.079 nan 8.270 nan 0.000 0.622 129 R N 1.794 122.296 120.500 0.003 0.000 2.272 129 R HA 0.269 4.608 4.340 -0.003 0.000 0.334 129 R C -0.065 176.247 176.300 0.019 0.000 1.117 129 R CA 0.208 56.327 56.100 0.032 0.000 0.966 129 R CB 0.355 30.705 30.300 0.084 0.000 1.049 129 R HN 0.270 nan 8.270 nan 0.000 0.477 130 I N 5.137 125.718 120.570 0.019 0.000 2.428 130 I HA 0.208 4.376 4.170 -0.003 0.000 0.279 130 I C -1.720 174.413 176.117 0.028 0.000 1.040 130 I CA -2.373 58.941 61.300 0.023 0.000 1.171 130 I CB 1.630 39.651 38.000 0.035 0.000 1.312 130 I HN 0.314 nan 8.210 nan 0.000 0.470 131 P HA 0.047 nan 4.420 nan 0.000 0.238 131 P C -0.352 176.958 177.300 0.018 0.000 1.649 131 P CA 0.430 63.544 63.100 0.024 0.000 0.960 131 P CB 0.090 31.805 31.700 0.025 0.000 1.911 132 V N 2.268 122.194 119.914 0.020 0.000 2.925 132 V HA 0.224 4.342 4.120 -0.003 0.000 0.311 132 V C -1.469 174.636 176.094 0.018 0.000 1.104 132 V CA -2.011 60.298 62.300 0.015 0.000 0.954 132 V CB 2.151 33.981 31.823 0.012 0.000 1.022 132 V HN -0.043 nan 8.190 nan 0.000 0.427 133 P HA -0.249 nan 4.420 nan 0.000 0.212 133 P C 1.417 178.728 177.300 0.019 0.000 1.128 133 P CA 1.933 65.041 63.100 0.012 0.000 0.961 133 P CB 0.293 31.996 31.700 0.006 0.000 0.782 134 V N -2.088 117.836 119.914 0.017 0.000 3.263 134 V HA 0.048 4.166 4.120 -0.003 0.000 0.248 134 V C 2.066 178.191 176.094 0.051 0.000 1.145 134 V CA 0.690 63.006 62.300 0.027 0.000 1.107 134 V CB -0.810 31.020 31.823 0.012 0.000 0.797 134 V HN -0.035 nan 8.190 nan 0.000 0.467 135 L N 1.352 122.600 121.223 0.042 0.000 2.265 135 L HA -0.142 4.197 4.340 -0.003 0.000 0.215 135 L C 2.381 179.324 176.870 0.122 0.000 1.117 135 L CA 2.014 56.905 54.840 0.084 0.000 0.782 135 L CB -0.572 41.514 42.059 0.044 0.000 0.914 135 L HN 0.588 nan 8.230 nan 0.000 0.441 136 D N -0.258 120.186 120.400 0.073 0.000 2.224 136 D HA -0.177 4.461 4.640 -0.003 0.000 0.205 136 D C 2.004 178.339 176.300 0.060 0.000 0.965 136 D CA 0.950 54.984 54.000 0.056 0.000 0.852 136 D CB -0.094 40.729 40.800 0.038 0.000 0.947 136 D HN 0.249 nan 8.370 nan 0.000 0.494 137 I N 0.283 120.899 120.570 0.077 0.000 2.353 137 I HA -0.142 4.026 4.170 -0.003 0.000 0.248 137 I C 2.266 178.444 176.117 0.102 0.000 1.119 137 I CA 0.455 61.801 61.300 0.077 0.000 1.417 137 I CB -0.793 37.251 38.000 0.074 0.000 1.078 137 I HN -0.024 nan 8.210 nan 0.000 0.421 138 Y N 1.461 121.758 120.300 -0.006 0.000 2.181 138 Y HA -0.134 4.415 4.550 -0.001 0.000 0.288 138 Y C 2.449 178.317 175.900 -0.054 0.000 1.146 138 Y CA 1.525 59.611 58.100 -0.025 0.000 1.164 138 Y CB -0.976 37.458 38.460 -0.042 0.000 0.982 138 Y HN 0.128 nan 8.280 nan 0.000 0.515 139 G N -0.083 108.652 108.800 -0.108 0.000 2.491 139 G HA2 -0.281 3.678 3.960 -0.003 0.000 0.218 139 G HA3 -0.281 3.678 3.960 -0.003 0.000 0.218 139 G C 1.693 176.486 174.900 -0.178 0.000 1.180 139 G CA 1.877 46.839 45.100 -0.229 0.000 0.774 139 G HN 0.376 nan 8.290 nan 0.000 0.562 140 V N 1.565 121.459 119.914 -0.033 0.000 2.515 140 V HA 0.107 4.225 4.120 -0.003 0.000 0.250 140 V C 2.272 178.424 176.094 0.097 0.000 1.058 140 V CA 0.972 63.305 62.300 0.055 0.000 1.064 140 V CB -1.383 30.469 31.823 0.049 0.000 0.675 140 V HN 0.788 nan 8.190 nan 0.000 0.461 141 G N 1.230 110.038 108.800 0.013 0.000 2.396 141 G HA2 -0.355 3.603 3.960 -0.003 0.000 0.288 141 G HA3 -0.355 3.603 3.960 -0.003 0.000 0.288 141 G C 0.006 174.961 174.900 0.091 0.000 0.926 141 G CA 0.907 46.026 45.100 0.033 0.000 1.211 141 G HN 0.521 nan 8.290 nan 0.000 0.496 142 M N 0.406 120.044 119.600 0.063 0.000 2.233 142 M HA 0.577 5.055 4.480 -0.003 0.000 0.350 142 M C 0.785 177.115 176.300 0.050 0.000 1.176 142 M CA -0.204 55.120 55.300 0.040 0.000 1.150 142 M CB 0.371 32.989 32.600 0.031 0.000 1.530 142 M HN 0.624 nan 8.290 nan 0.000 0.459 143 R N 2.626 123.147 120.500 0.035 0.000 2.734 143 R HA 0.495 4.833 4.340 -0.003 0.000 0.271 143 R C -1.580 174.739 176.300 0.032 0.000 1.021 143 R CA -1.043 55.085 56.100 0.048 0.000 0.893 143 R CB 0.951 31.298 30.300 0.079 0.000 1.244 143 R HN 0.711 nan 8.270 nan 0.000 0.464 144 N N -0.155 118.567 118.700 0.037 0.000 2.463 144 N HA 0.270 5.008 4.740 -0.003 0.000 0.270 144 N C -0.600 174.937 175.510 0.045 0.000 1.205 144 N CA -0.292 52.776 53.050 0.030 0.000 0.974 144 N CB 1.368 39.866 38.487 0.020 0.000 1.197 144 N HN 0.681 nan 8.380 nan 0.000 0.504 145 T N -1.696 112.884 114.554 0.043 0.000 2.936 145 T HA 0.323 4.671 4.350 -0.003 0.000 0.282 145 T C -0.227 174.533 174.700 0.099 0.000 1.003 145 T CA -0.719 61.428 62.100 0.077 0.000 1.005 145 T CB 0.647 69.555 68.868 0.065 0.000 1.097 145 T HN 0.264 nan 8.240 nan 0.000 0.532 146 F N 4.047 124.005 119.950 0.012 0.000 2.578 146 F HA 0.306 4.831 4.527 -0.003 0.000 0.381 146 F C -1.704 174.108 175.800 0.020 0.000 1.069 146 F CA -2.124 55.886 58.000 0.015 0.000 1.231 146 F CB 0.358 39.365 39.000 0.012 0.000 1.086 146 F HN 0.367 nan 8.300 nan 0.000 0.564 147 P HA 0.037 nan 4.420 nan 0.000 0.265 147 P C -0.753 176.376 177.300 -0.284 0.000 1.222 147 P CA -0.047 62.814 63.100 -0.399 0.000 0.767 147 P CB 0.327 31.779 31.700 -0.412 0.000 0.801 148 T N 0.858 115.378 114.554 -0.056 0.000 3.410 148 T HA 0.303 4.651 4.350 -0.003 0.000 0.328 148 T C -1.626 173.083 174.700 0.014 0.000 1.567 148 T CA -1.817 60.315 62.100 0.053 0.000 1.626 148 T CB 1.014 69.966 68.868 0.141 0.000 0.939 148 T HN 0.159 nan 8.240 nan 0.000 0.656 149 P HA -0.064 nan 4.420 nan 0.000 0.217 149 P C 1.134 178.429 177.300 -0.007 0.000 1.151 149 P CA 0.897 63.990 63.100 -0.011 0.000 0.828 149 P CB 0.177 31.870 31.700 -0.011 0.000 0.788 150 N N -0.429 118.301 118.700 0.051 0.000 2.244 150 N HA -0.114 4.625 4.740 -0.003 0.000 0.183 150 N C 1.898 177.321 175.510 -0.145 0.000 1.016 150 N CA 0.230 53.333 53.050 0.088 0.000 0.866 150 N CB -0.339 38.331 38.487 0.305 0.000 0.980 150 N HN 0.044 nan 8.380 nan 0.000 0.430 151 L N 1.545 122.610 121.223 -0.262 0.000 1.993 151 L HA -0.057 4.281 4.340 -0.003 0.000 0.206 151 L C 2.076 178.717 176.870 -0.381 0.000 1.074 151 L CA 1.278 55.719 54.840 -0.666 0.000 0.746 151 L CB -0.649 41.217 42.059 -0.322 0.000 0.896 151 L HN 0.160 nan 8.230 nan 0.000 0.435 152 I N -1.451 119.007 120.570 -0.186 0.000 2.335 152 I HA -0.213 3.956 4.170 -0.003 0.000 0.251 152 I C 2.276 178.321 176.117 -0.120 0.000 1.129 152 I CA 1.979 63.203 61.300 -0.126 0.000 1.402 152 I CB -0.717 37.242 38.000 -0.068 0.000 1.069 152 I HN 0.254 nan 8.210 nan 0.000 0.424 153 K N 1.161 121.493 120.400 -0.114 0.000 1.995 153 K HA -0.117 4.201 4.320 -0.003 0.000 0.207 153 K C 2.108 178.651 176.600 -0.095 0.000 1.041 153 K CA 1.651 57.891 56.287 -0.078 0.000 0.942 153 K CB -0.490 31.986 32.500 -0.041 0.000 0.731 153 K HN 0.353 nan 8.250 nan 0.000 0.439 154 E N 0.642 120.762 120.200 -0.133 0.000 2.007 154 E HA -0.138 4.210 4.350 -0.003 0.000 0.203 154 E C 1.768 178.289 176.600 -0.131 0.000 1.020 154 E CA 2.042 58.373 56.400 -0.114 0.000 0.845 154 E CB -0.422 29.191 29.700 -0.145 0.000 0.779 154 E HN 0.350 nan 8.360 nan 0.000 0.466 155 L N 0.516 121.603 121.223 -0.226 0.000 2.633 155 L HA -0.068 4.271 4.340 -0.003 0.000 0.235 155 L C 0.526 177.326 176.870 -0.117 0.000 1.163 155 L CA 0.388 55.133 54.840 -0.159 0.000 0.859 155 L CB -0.952 40.988 42.059 -0.199 0.000 0.973 155 L HN 0.338 nan 8.230 nan 0.000 0.451 156 N N 0.956 119.587 118.700 -0.114 0.000 2.642 156 N HA -0.211 4.527 4.740 -0.003 0.000 0.269 156 N C -0.670 174.779 175.510 -0.101 0.000 1.073 156 N CA 0.427 53.423 53.050 -0.091 0.000 0.748 156 N CB -0.944 37.503 38.487 -0.068 0.000 0.894 156 N HN 0.286 nan 8.380 nan 0.000 0.548 157 L N 0.518 121.674 121.223 -0.112 0.000 2.365 157 L HA 0.474 4.812 4.340 -0.003 0.000 0.267 157 L C 1.005 177.785 176.870 -0.150 0.000 1.033 157 L CA -1.034 53.730 54.840 -0.127 0.000 0.802 157 L CB 0.736 42.731 42.059 -0.106 0.000 1.267 157 L HN 0.075 nan 8.230 nan 0.000 0.457 158 K N 1.073 121.321 120.400 -0.253 0.000 2.249 158 K HA 0.440 4.758 4.320 -0.003 0.000 0.280 158 K C -0.854 175.671 176.600 -0.124 0.000 1.033 158 K CA -0.315 55.749 56.287 -0.371 0.000 0.946 158 K CB 1.727 33.580 32.500 -1.078 0.000 1.005 158 K HN 0.206 nan 8.250 nan 0.000 0.469 159 V N 0.936 120.887 119.914 0.062 0.000 2.667 159 V HA 0.813 4.931 4.120 -0.003 0.000 0.308 159 V C 0.446 176.733 176.094 0.321 0.000 1.048 159 V CA -0.651 61.757 62.300 0.179 0.000 0.928 159 V CB 1.941 33.809 31.823 0.076 0.000 1.004 159 V HN 0.964 nan 8.190 nan 0.000 0.444 160 G N 2.704 111.640 108.800 0.227 0.000 2.523 160 G HA2 0.515 4.473 3.960 -0.003 0.000 0.291 160 G HA3 0.515 4.473 3.960 -0.003 0.000 0.291 160 G C -1.610 173.303 174.900 0.022 0.000 1.450 160 G CA -1.060 44.098 45.100 0.098 0.000 0.790 160 G HN 0.551 nan 8.290 nan 0.000 0.496 161 R N -0.821 119.672 120.500 -0.012 0.000 2.459 161 R HA 0.622 4.960 4.340 -0.003 0.000 0.281 161 R C -0.681 175.602 176.300 -0.027 0.000 1.050 161 R CA -0.602 55.490 56.100 -0.013 0.000 1.055 161 R CB 1.628 31.922 30.300 -0.009 0.000 1.045 161 R HN 0.378 nan 8.270 nan 0.000 0.495 162 L N 0.355 121.565 121.223 -0.022 0.000 2.334 162 L HA 0.469 4.807 4.340 -0.003 0.000 0.276 162 L C -0.738 176.125 176.870 -0.012 0.000 1.014 162 L CA 0.045 54.871 54.840 -0.024 0.000 0.815 162 L CB 2.172 44.206 42.059 -0.041 0.000 1.268 162 L HN 0.516 nan 8.230 nan 0.000 0.428 163 S N 1.992 117.717 115.700 0.042 0.000 2.500 163 S HA 0.793 5.261 4.470 -0.003 0.000 0.301 163 S C -0.741 173.899 174.600 0.066 0.000 1.092 163 S CA -0.351 57.919 58.200 0.116 0.000 1.030 163 S CB 1.070 64.452 63.200 0.303 0.000 1.031 163 S HN 0.786 nan 8.310 nan 0.000 0.483 164 T N 2.876 117.313 114.554 -0.195 0.000 2.856 164 T HA 0.819 5.167 4.350 -0.003 0.000 0.283 164 T C -0.113 174.197 174.700 -0.650 0.000 1.008 164 T CA -0.580 61.311 62.100 -0.348 0.000 0.997 164 T CB 1.570 70.146 68.868 -0.488 0.000 0.992 164 T HN 0.854 nan 8.240 nan 0.000 0.454 165 G N 0.609 109.163 108.800 -0.410 0.000 2.732 165 G HA2 0.402 4.360 3.960 -0.003 0.000 0.296 165 G HA3 0.402 4.360 3.960 -0.003 0.000 0.296 165 G C -0.286 174.589 174.900 -0.041 0.000 1.448 165 G CA -0.641 44.263 45.100 -0.325 0.000 0.911 165 G HN 0.572 nan 8.290 nan 0.000 0.528 166 D N 0.186 120.586 120.400 0.001 0.000 2.378 166 D HA 0.047 4.686 4.640 -0.003 0.000 0.227 166 D C 0.707 177.017 176.300 0.018 0.000 1.012 166 D CA 0.866 54.873 54.000 0.012 0.000 0.905 166 D CB 0.443 41.248 40.800 0.009 0.000 0.895 166 D HN 0.171 nan 8.370 nan 0.000 0.532 167 S N 0.196 115.923 115.700 0.046 0.000 2.501 167 S HA 0.281 4.750 4.470 -0.003 0.000 0.301 167 S C 0.830 175.443 174.600 0.021 0.000 1.096 167 S CA -0.608 57.613 58.200 0.035 0.000 1.063 167 S CB 2.591 65.823 63.200 0.053 0.000 1.042 167 S HN 0.050 nan 8.310 nan 0.000 0.494 168 M N 1.747 121.332 119.600 -0.024 0.000 2.388 168 M HA -0.000 4.478 4.480 -0.003 0.000 0.265 168 M C 0.475 176.739 176.300 -0.060 0.000 1.088 168 M CA 0.945 56.200 55.300 -0.075 0.000 1.134 168 M CB -0.045 32.480 32.600 -0.125 0.000 1.384 168 M HN 0.822 nan 8.290 nan 0.000 0.447 169 D N 0.639 121.022 120.400 -0.027 0.000 2.315 169 D HA 0.152 4.790 4.640 -0.003 0.000 0.275 169 D C -0.162 176.135 176.300 -0.005 0.000 1.218 169 D CA -0.234 53.755 54.000 -0.019 0.000 1.040 169 D CB 0.408 41.205 40.800 -0.005 0.000 1.123 169 D HN 0.293 nan 8.370 nan 0.000 0.541 170 M N 0.320 119.921 119.600 0.003 0.000 2.284 170 M HA 0.240 4.718 4.480 -0.003 0.000 0.229 170 M C -1.179 175.134 176.300 0.021 0.000 0.984 170 M CA -0.377 54.926 55.300 0.006 0.000 1.016 170 M CB 1.279 33.878 32.600 -0.001 0.000 2.379 170 M HN 0.599 nan 8.290 nan 0.000 0.459 171 S N 4.440 120.162 115.700 0.037 0.000 2.608 171 S HA 0.512 4.981 4.470 -0.003 0.000 0.261 171 S C -1.852 172.786 174.600 0.064 0.000 1.314 171 S CA -0.718 57.515 58.200 0.054 0.000 0.992 171 S CB 0.319 63.560 63.200 0.068 0.000 0.935 171 S HN 0.667 nan 8.310 nan 0.000 0.564 172 P HA -0.105 nan 4.420 nan 0.000 0.220 172 P C 0.834 178.159 177.300 0.042 0.000 1.148 172 P CA 1.413 64.543 63.100 0.050 0.000 0.803 172 P CB -0.183 31.549 31.700 0.053 0.000 0.782 173 H N 0.170 119.237 119.070 -0.005 0.000 2.357 173 H HA -0.073 4.481 4.556 -0.003 0.000 0.301 173 H C 1.788 177.116 175.328 -0.000 0.000 1.082 173 H CA 1.841 57.889 56.048 0.001 0.000 1.342 173 H CB -0.370 29.401 29.762 0.014 0.000 1.389 173 H HN 0.072 nan 8.280 nan 0.000 0.511 174 D N 0.029 120.496 120.400 0.112 0.000 2.117 174 D HA -0.147 4.492 4.640 -0.003 0.000 0.198 174 D C 2.049 178.284 176.300 -0.108 0.000 0.982 174 D CA 0.911 54.913 54.000 0.003 0.000 0.828 174 D CB -0.227 40.544 40.800 -0.049 0.000 0.967 174 D HN 0.539 nan 8.370 nan 0.000 0.464 175 E N 0.869 121.029 120.200 -0.067 0.000 2.058 175 E HA -0.250 4.098 4.350 -0.003 0.000 0.194 175 E C 1.916 178.445 176.600 -0.118 0.000 0.997 175 E CA 1.578 57.926 56.400 -0.087 0.000 0.801 175 E CB 0.102 29.774 29.700 -0.047 0.000 0.746 175 E HN 0.417 nan 8.360 nan 0.000 0.450 176 E N -0.025 120.116 120.200 -0.098 0.000 2.077 176 E HA -0.134 4.214 4.350 -0.003 0.000 0.193 176 E C 2.126 178.675 176.600 -0.085 0.000 0.989 176 E CA 1.659 57.996 56.400 -0.106 0.000 0.800 176 E CB -0.251 29.371 29.700 -0.130 0.000 0.746 176 E HN 0.003 nan 8.360 nan 0.000 0.452 177 S N 0.738 116.408 115.700 -0.049 0.000 2.371 177 S HA -0.002 4.466 4.470 -0.003 0.000 0.224 177 S C 1.979 176.574 174.600 -0.008 0.000 1.029 177 S CA 1.025 59.226 58.200 0.002 0.000 0.978 177 S CB -0.301 62.950 63.200 0.085 0.000 0.833 177 S HN 0.236 nan 8.310 nan 0.000 0.466 178 I N 1.602 122.136 120.570 -0.061 0.000 2.423 178 I HA -0.183 3.985 4.170 -0.003 0.000 0.254 178 I C 2.222 178.250 176.117 -0.147 0.000 1.151 178 I CA 1.045 62.295 61.300 -0.083 0.000 1.421 178 I CB -0.651 37.258 38.000 -0.152 0.000 1.079 178 I HN 0.289 nan 8.210 nan 0.000 0.431 179 T N 0.468 114.917 114.554 -0.175 0.000 2.896 179 T HA 0.012 4.360 4.350 -0.003 0.000 0.263 179 T C 1.948 176.581 174.700 -0.112 0.000 1.050 179 T CA 1.185 63.173 62.100 -0.186 0.000 1.140 179 T CB -0.078 68.683 68.868 -0.178 0.000 0.877 179 T HN 0.457 nan 8.240 nan 0.000 0.457 180 A N 1.662 124.438 122.820 -0.073 0.000 2.167 180 A HA 0.027 4.345 4.320 -0.003 0.000 0.214 180 A C 1.947 179.514 177.584 -0.027 0.000 1.151 180 A CA 0.822 52.833 52.037 -0.044 0.000 0.735 180 A CB -0.257 18.726 19.000 -0.028 0.000 0.802 180 A HN 0.318 nan 8.150 nan 0.000 0.467 181 N N -0.628 118.057 118.700 -0.025 0.000 2.325 181 N HA 0.048 4.786 4.740 -0.003 0.000 0.182 181 N C 0.002 175.495 175.510 -0.027 0.000 1.088 181 N CA 0.882 53.927 53.050 -0.008 0.000 0.879 181 N CB 0.088 38.588 38.487 0.022 0.000 0.983 181 N HN 0.452 nan 8.380 nan 0.000 0.471 182 D N -0.819 119.546 120.400 -0.058 0.000 2.945 182 D HA -0.182 4.456 4.640 -0.003 0.000 0.225 182 D C -0.432 175.832 176.300 -0.060 0.000 1.158 182 D CA 0.697 54.655 54.000 -0.071 0.000 0.805 182 D CB -1.142 39.632 40.800 -0.044 0.000 1.098 182 D HN 0.366 nan 8.370 nan 0.000 0.426 183 A N -0.798 121.990 122.820 -0.052 0.000 2.498 183 A HA 0.437 4.755 4.320 -0.003 0.000 0.239 183 A C 1.537 179.142 177.584 0.036 0.000 1.068 183 A CA 0.922 52.961 52.037 0.004 0.000 0.766 183 A CB 0.574 19.619 19.000 0.074 0.000 1.003 183 A HN 0.302 nan 8.150 nan 0.000 0.497 184 T N 1.050 115.610 114.554 0.011 0.000 3.034 184 T HA 0.184 4.533 4.350 -0.003 0.000 0.248 184 T C 0.648 175.318 174.700 -0.050 0.000 1.040 184 T CA 0.912 62.998 62.100 -0.024 0.000 1.107 184 T CB 0.068 68.805 68.868 -0.218 0.000 0.932 184 T HN 0.588 nan 8.240 nan 0.000 0.474 185 V N 1.372 121.221 119.914 -0.109 0.000 2.919 185 V HA 0.725 4.843 4.120 -0.003 0.000 0.316 185 V C -1.408 174.662 176.094 -0.039 0.000 1.077 185 V CA -0.996 61.215 62.300 -0.148 0.000 0.977 185 V CB 2.018 33.719 31.823 -0.203 0.000 1.039 185 V HN 0.171 nan 8.190 nan 0.000 0.441 186 K N 4.082 124.426 120.400 -0.094 0.000 2.482 186 K HA 0.580 4.898 4.320 -0.003 0.000 0.251 186 K C -1.710 174.863 176.600 -0.046 0.000 0.936 186 K CA -0.537 55.733 56.287 -0.029 0.000 0.791 186 K CB 1.731 34.170 32.500 -0.101 0.000 1.213 186 K HN 0.981 nan 8.250 nan 0.000 0.428 187 D N 3.321 123.718 120.400 -0.006 0.000 2.759 187 D HA 0.182 4.820 4.640 -0.003 0.000 0.321 187 D C 0.003 176.280 176.300 -0.039 0.000 1.267 187 D CA -0.588 53.387 54.000 -0.041 0.000 0.933 187 D CB 0.883 41.654 40.800 -0.049 0.000 1.431 187 D HN 0.555 nan 8.370 nan 0.000 0.504 188 M N -0.648 118.919 119.600 -0.055 0.000 2.313 188 M HA 0.253 4.731 4.480 -0.003 0.000 0.273 188 M C 0.042 176.313 176.300 -0.049 0.000 1.049 188 M CA 0.270 55.540 55.300 -0.050 0.000 1.004 188 M CB 0.681 33.257 32.600 -0.040 0.000 1.461 188 M HN 0.344 nan 8.290 nan 0.000 0.514 189 E N -0.739 119.421 120.200 -0.067 0.000 2.608 189 E HA 0.173 4.521 4.350 -0.003 0.000 0.204 189 E C 1.782 178.327 176.600 -0.091 0.000 0.884 189 E CA 0.452 56.818 56.400 -0.056 0.000 1.533 189 E CB -0.189 29.494 29.700 -0.028 0.000 1.559 189 E HN 0.321 nan 8.360 nan 0.000 0.864 190 G N 1.840 110.577 108.800 -0.105 0.000 2.649 190 G HA2 -0.399 3.560 3.960 -0.003 0.000 0.220 190 G HA3 -0.399 3.560 3.960 -0.003 0.000 0.220 190 G C 1.673 176.473 174.900 -0.168 0.000 1.189 190 G CA 1.745 46.780 45.100 -0.109 0.000 0.777 190 G HN 0.375 nan 8.290 nan 0.000 0.602 191 A N 0.865 123.471 122.820 -0.357 0.000 1.940 191 A HA 0.208 4.527 4.320 -0.003 0.000 0.219 191 A C 2.832 180.216 177.584 -0.334 0.000 1.176 191 A CA 2.536 54.233 52.037 -0.566 0.000 0.631 191 A CB -0.748 17.420 19.000 -1.387 0.000 0.814 191 A HN 1.024 nan 8.150 nan 0.000 0.446 192 A N -0.586 122.130 122.820 -0.173 0.000 1.898 192 A HA 0.054 4.372 4.320 -0.003 0.000 0.216 192 A C 2.225 179.906 177.584 0.161 0.000 1.181 192 A CA 1.673 53.812 52.037 0.170 0.000 0.620 192 A CB -0.887 18.221 19.000 0.180 0.000 0.819 192 A HN 0.396 nan 8.150 nan 0.000 0.442 193 V N 0.081 120.031 119.914 0.061 0.000 2.261 193 V HA -0.262 3.856 4.120 -0.003 0.000 0.246 193 V C 3.056 179.203 176.094 0.089 0.000 1.047 193 V CA 1.976 64.312 62.300 0.060 0.000 1.015 193 V CB -1.445 30.386 31.823 0.013 0.000 0.642 193 V HN 0.593 nan 8.190 nan 0.000 0.446 194 A N -0.868 121.992 122.820 0.066 0.000 1.986 194 A HA -0.299 4.020 4.320 -0.003 0.000 0.220 194 A C 2.161 179.837 177.584 0.152 0.000 1.171 194 A CA 2.310 54.395 52.037 0.081 0.000 0.640 194 A CB -0.788 18.238 19.000 0.044 0.000 0.811 194 A HN 0.690 nan 8.150 nan 0.000 0.451 195 Y N 0.625 120.964 120.300 0.066 0.000 2.133 195 Y HA -0.164 4.384 4.550 -0.003 0.000 0.287 195 Y C 2.344 178.315 175.900 0.119 0.000 1.134 195 Y CA 1.882 60.044 58.100 0.102 0.000 1.133 195 Y CB -0.595 37.950 38.460 0.142 0.000 0.987 195 Y HN 0.061 nan 8.280 nan 0.000 0.502 196 V N 0.816 120.767 119.914 0.062 0.000 2.237 196 V HA -0.333 3.786 4.120 -0.003 0.000 0.245 196 V C 2.748 178.912 176.094 0.116 0.000 1.046 196 V CA 2.126 64.443 62.300 0.029 0.000 1.007 196 V CB -1.779 30.166 31.823 0.204 0.000 0.638 196 V HN 0.553 nan 8.190 nan 0.000 0.445 197 A N -0.124 122.768 122.820 0.120 0.000 2.032 197 A HA -0.332 3.987 4.320 -0.003 0.000 0.221 197 A C 1.989 179.632 177.584 0.099 0.000 1.165 197 A CA 2.289 54.400 52.037 0.123 0.000 0.645 197 A CB -0.747 18.289 19.000 0.060 0.000 0.807 197 A HN 0.658 nan 8.150 nan 0.000 0.453 198 D N -0.307 120.117 120.400 0.039 0.000 2.224 198 D HA -0.103 4.536 4.640 -0.003 0.000 0.205 198 D C 1.711 177.977 176.300 -0.057 0.000 0.965 198 D CA 1.276 55.283 54.000 0.012 0.000 0.852 198 D CB -0.221 40.597 40.800 0.029 0.000 0.947 198 D HN 0.583 nan 8.370 nan 0.000 0.494 199 I N -2.171 118.300 120.570 -0.165 0.000 2.353 199 I HA -0.003 4.166 4.170 -0.003 0.000 0.248 199 I C 1.065 176.972 176.117 -0.349 0.000 1.119 199 I CA 1.227 62.338 61.300 -0.314 0.000 1.417 199 I CB -0.516 37.180 38.000 -0.507 0.000 1.078 199 I HN -0.160 nan 8.210 nan 0.000 0.421 200 F N 1.359 121.277 119.950 -0.054 0.000 2.731 200 F HA 0.298 4.824 4.527 -0.002 0.000 0.304 200 F C 0.779 176.558 175.800 -0.034 0.000 1.133 200 F CA -0.387 57.587 58.000 -0.042 0.000 1.380 200 F CB -0.467 38.500 39.000 -0.056 0.000 1.079 200 F HN -0.097 nan 8.300 nan 0.000 0.550 201 K N 0.639 121.086 120.400 0.077 0.000 3.213 201 K HA -0.197 4.122 4.320 -0.003 0.000 0.266 201 K C -0.381 176.257 176.600 0.064 0.000 0.911 201 K CA 0.369 56.693 56.287 0.061 0.000 0.684 201 K CB -1.357 31.168 32.500 0.041 0.000 1.402 201 K HN 0.201 nan 8.250 nan 0.000 0.465 202 V N -0.212 119.741 119.914 0.064 0.000 2.472 202 V HA 0.542 4.661 4.120 -0.003 0.000 0.290 202 V C -2.119 173.951 176.094 -0.040 0.000 1.037 202 V CA -2.496 59.804 62.300 -0.000 0.000 0.908 202 V CB 1.361 33.176 31.823 -0.012 0.000 0.985 202 V HN 0.121 nan 8.190 nan 0.000 0.454 203 P HA 0.116 nan 4.420 nan 0.000 0.261 203 P C -0.674 176.533 177.300 -0.155 0.000 1.165 203 P CA 0.771 63.686 63.100 -0.307 0.000 0.759 203 P CB 0.249 31.478 31.700 -0.785 0.000 0.772 204 T N 3.860 118.416 114.554 0.003 0.000 2.916 204 T HA 0.679 5.027 4.350 -0.003 0.000 0.298 204 T C -0.982 173.765 174.700 0.078 0.000 1.031 204 T CA -0.559 61.552 62.100 0.019 0.000 0.993 204 T CB 0.366 69.256 68.868 0.037 0.000 1.045 204 T HN 0.108 nan 8.240 nan 0.000 0.454 205 I N 4.373 124.957 120.570 0.023 0.000 2.582 205 I HA 0.502 4.670 4.170 -0.003 0.000 0.292 205 I C -1.407 174.724 176.117 0.024 0.000 1.066 205 I CA -1.093 60.236 61.300 0.047 0.000 1.053 205 I CB 2.132 40.159 38.000 0.045 0.000 1.241 205 I HN 0.377 nan 8.210 nan 0.000 0.421 206 L N 6.902 128.149 121.223 0.041 0.000 2.349 206 L HA 0.567 4.905 4.340 -0.003 0.000 0.278 206 L C -0.542 176.361 176.870 0.056 0.000 0.996 206 L CA -0.110 54.753 54.840 0.038 0.000 0.825 206 L CB 1.527 43.599 42.059 0.022 0.000 1.243 206 L HN 0.377 nan 8.230 nan 0.000 0.412 207 I N 4.061 124.673 120.570 0.070 0.000 2.418 207 I HA 0.458 4.626 4.170 -0.003 0.000 0.287 207 I C -0.502 175.663 176.117 0.080 0.000 1.008 207 I CA -0.754 60.596 61.300 0.083 0.000 1.104 207 I CB 1.458 39.515 38.000 0.096 0.000 1.264 207 I HN 0.417 nan 8.210 nan 0.000 0.438 208 K N 4.832 125.286 120.400 0.091 0.000 2.345 208 K HA 0.531 4.849 4.320 -0.003 0.000 0.255 208 K C -0.279 176.384 176.600 0.105 0.000 0.934 208 K CA -0.577 55.758 56.287 0.081 0.000 0.801 208 K CB 2.343 34.874 32.500 0.052 0.000 1.137 208 K HN 0.766 nan 8.250 nan 0.000 0.424 209 G N 1.370 110.218 108.800 0.080 0.000 2.329 209 G HA2 0.349 4.307 3.960 -0.003 0.000 0.309 209 G HA3 0.349 4.307 3.960 -0.003 0.000 0.309 209 G C -0.255 174.693 174.900 0.080 0.000 1.110 209 G CA -0.507 44.642 45.100 0.081 0.000 0.923 209 G HN 0.258 nan 8.290 nan 0.000 0.430 210 V N 3.114 123.086 119.914 0.097 0.000 2.421 210 V HA 0.141 4.259 4.120 -0.003 0.000 0.271 210 V C 1.505 177.636 176.094 0.061 0.000 1.031 210 V CA 0.819 63.159 62.300 0.067 0.000 1.032 210 V CB 0.449 32.324 31.823 0.087 0.000 1.009 210 V HN 0.952 nan 8.190 nan 0.000 0.477 211 T N -0.276 114.323 114.554 0.074 0.000 2.971 211 T HA 0.188 4.536 4.350 -0.003 0.000 0.252 211 T C 0.173 174.933 174.700 0.099 0.000 1.022 211 T CA 0.170 62.333 62.100 0.106 0.000 0.980 211 T CB 0.270 69.267 68.868 0.214 0.000 1.044 211 T HN 0.609 nan 8.240 nan 0.000 0.501 212 D N -0.005 120.426 120.400 0.051 0.000 2.964 212 D HA 0.397 5.035 4.640 -0.003 0.000 0.234 212 D C -1.251 175.008 176.300 -0.067 0.000 1.223 212 D CA -0.692 53.316 54.000 0.013 0.000 0.889 212 D CB 1.454 42.269 40.800 0.026 0.000 1.609 212 D HN 0.186 nan 8.370 nan 0.000 0.523 213 I N 5.008 125.544 120.570 -0.057 0.000 2.291 213 I HA 0.089 4.258 4.170 -0.003 0.000 0.292 213 I C 1.298 177.342 176.117 -0.121 0.000 1.064 213 I CA -0.526 60.720 61.300 -0.090 0.000 1.269 213 I CB 1.484 39.468 38.000 -0.028 0.000 1.418 213 I HN 0.425 nan 8.210 nan 0.000 0.485 214 V N 5.446 125.201 119.914 -0.266 0.000 2.343 214 V HA -0.224 3.894 4.120 -0.003 0.000 0.247 214 V C 1.750 177.813 176.094 -0.052 0.000 1.051 214 V CA 1.977 64.123 62.300 -0.257 0.000 1.036 214 V CB -0.517 30.940 31.823 -0.611 0.000 0.654 214 V HN 0.859 nan 8.190 nan 0.000 0.451 215 D N -0.135 120.302 120.400 0.062 0.000 2.370 215 D HA 0.156 4.794 4.640 -0.003 0.000 0.230 215 D C 0.681 177.027 176.300 0.077 0.000 1.143 215 D CA 0.452 54.549 54.000 0.162 0.000 0.834 215 D CB 0.070 41.051 40.800 0.302 0.000 0.944 215 D HN 0.368 nan 8.370 nan 0.000 0.504 216 G N -0.101 108.719 108.800 0.033 0.000 2.613 216 G HA2 0.146 4.104 3.960 -0.003 0.000 0.303 216 G HA3 0.146 4.104 3.960 -0.003 0.000 0.303 216 G C 0.768 175.679 174.900 0.018 0.000 1.312 216 G CA -0.564 44.550 45.100 0.023 0.000 1.036 216 G HN -0.054 nan 8.290 nan 0.000 0.513 217 N N -0.452 118.257 118.700 0.015 0.000 2.124 217 N HA -0.040 4.698 4.740 -0.003 0.000 0.189 217 N C 1.127 176.644 175.510 0.011 0.000 1.050 217 N CA 0.334 53.391 53.050 0.013 0.000 0.848 217 N CB -0.299 38.196 38.487 0.012 0.000 1.027 217 N HN 0.312 nan 8.380 nan 0.000 0.435 218 R N 2.763 123.269 120.500 0.010 0.000 2.523 218 R HA 0.022 4.360 4.340 -0.003 0.000 0.281 218 R C -2.238 174.069 176.300 0.011 0.000 0.969 218 R CA -0.677 55.429 56.100 0.011 0.000 1.093 218 R CB -0.179 30.128 30.300 0.012 0.000 0.917 218 R HN 0.104 nan 8.270 nan 0.000 0.408 219 P HA -0.101 nan 4.420 nan 0.000 0.272 219 P C 0.139 177.449 177.300 0.015 0.000 1.225 219 P CA 0.669 63.778 63.100 0.014 0.000 0.800 219 P CB 0.408 32.120 31.700 0.019 0.000 0.894 220 T N -4.436 110.122 114.554 0.007 0.000 3.081 220 T HA 0.061 4.409 4.350 -0.003 0.000 0.250 220 T C 1.248 175.968 174.700 0.034 0.000 1.100 220 T CA 0.792 62.889 62.100 -0.005 0.000 1.038 220 T CB -0.439 68.400 68.868 -0.048 0.000 0.962 220 T HN 0.175 nan 8.240 nan 0.000 0.516 221 S N 1.327 117.064 115.700 0.062 0.000 2.527 221 S HA 0.162 4.630 4.470 -0.003 0.000 0.227 221 S C 1.621 176.316 174.600 0.159 0.000 1.059 221 S CA 0.060 58.333 58.200 0.122 0.000 0.919 221 S CB 0.177 63.424 63.200 0.077 0.000 0.805 221 S HN 0.539 nan 8.310 nan 0.000 0.500 222 E N 1.728 121.983 120.200 0.092 0.000 2.190 222 E HA 0.056 4.404 4.350 -0.003 0.000 0.191 222 E C 1.733 178.364 176.600 0.051 0.000 0.978 222 E CA 0.441 56.877 56.400 0.060 0.000 0.839 222 E CB -0.018 29.702 29.700 0.033 0.000 0.787 222 E HN 0.499 nan 8.360 nan 0.000 0.473 223 E N -0.028 120.213 120.200 0.068 0.000 2.152 223 E HA -0.160 4.189 4.350 -0.003 0.000 0.192 223 E C 1.485 178.136 176.600 0.085 0.000 0.983 223 E CA 0.525 56.958 56.400 0.055 0.000 0.818 223 E CB -0.039 29.689 29.700 0.047 0.000 0.758 223 E HN 0.267 nan 8.360 nan 0.000 0.467 224 F N 1.166 121.103 119.950 -0.022 0.000 2.146 224 F HA -0.110 4.416 4.527 -0.002 0.000 0.298 224 F C 1.649 177.439 175.800 -0.016 0.000 1.096 224 F CA 1.296 59.283 58.000 -0.022 0.000 1.275 224 F CB -0.256 38.730 39.000 -0.023 0.000 1.008 224 F HN -0.017 nan 8.300 nan 0.000 0.480 225 L N 0.527 121.590 121.223 -0.266 0.000 2.072 225 L HA -0.153 4.185 4.340 -0.003 0.000 0.205 225 L C 2.389 179.118 176.870 -0.236 0.000 1.079 225 L CA 1.655 56.274 54.840 -0.369 0.000 0.752 225 L CB -1.033 40.932 42.059 -0.156 0.000 0.906 225 L HN 0.262 nan 8.230 nan 0.000 0.436 226 E N -0.380 119.744 120.200 -0.126 0.000 2.516 226 E HA -0.143 4.205 4.350 -0.003 0.000 0.199 226 E C 0.744 177.289 176.600 -0.091 0.000 1.069 226 E CA 0.885 57.231 56.400 -0.089 0.000 0.876 226 E CB -0.172 29.499 29.700 -0.047 0.000 0.843 226 E HN 0.504 nan 8.360 nan 0.000 0.530 227 N N -0.022 118.605 118.700 -0.121 0.000 2.239 227 N HA 0.056 4.794 4.740 -0.003 0.000 0.208 227 N C 0.654 176.085 175.510 -0.131 0.000 1.200 227 N CA -0.167 52.828 53.050 -0.093 0.000 0.895 227 N CB 0.390 38.853 38.487 -0.040 0.000 1.085 227 N HN 0.033 nan 8.380 nan 0.000 0.500 228 L N 0.280 121.347 121.223 -0.258 0.000 2.885 228 L HA 0.218 4.556 4.340 -0.003 0.000 0.258 228 L C 0.954 177.726 176.870 -0.164 0.000 1.146 228 L CA 0.294 54.969 54.840 -0.274 0.000 0.922 228 L CB -0.804 40.919 42.059 -0.560 0.000 1.138 228 L HN 0.164 nan 8.230 nan 0.000 0.431 229 A N -1.717 121.031 122.820 -0.121 0.000 1.921 229 A HA 0.489 4.807 4.320 -0.003 0.000 0.202 229 A C 2.168 179.714 177.584 -0.062 0.000 1.721 229 A CA 0.449 52.434 52.037 -0.086 0.000 1.025 229 A CB -0.715 18.236 19.000 -0.082 0.000 1.060 229 A HN 0.336 nan 8.150 nan 0.000 0.535 230 A N 0.020 122.806 122.820 -0.056 0.000 1.902 230 A HA 0.030 4.349 4.320 -0.003 0.000 0.217 230 A C 2.088 179.653 177.584 -0.031 0.000 1.181 230 A CA 2.182 54.196 52.037 -0.039 0.000 0.623 230 A CB -0.815 18.165 19.000 -0.033 0.000 0.818 230 A HN 0.511 nan 8.150 nan 0.000 0.443 231 V N -1.514 118.384 119.914 -0.028 0.000 2.379 231 V HA -0.134 3.985 4.120 -0.003 0.000 0.243 231 V C 2.595 178.679 176.094 -0.016 0.000 1.035 231 V CA 2.101 64.394 62.300 -0.011 0.000 1.035 231 V CB -1.155 30.673 31.823 0.008 0.000 0.673 231 V HN 0.574 nan 8.190 nan 0.000 0.457 232 T N -0.039 114.499 114.554 -0.027 0.000 2.869 232 T HA -0.207 4.142 4.350 -0.003 0.000 0.270 232 T C 1.785 176.460 174.700 -0.042 0.000 1.082 232 T CA 1.750 63.831 62.100 -0.032 0.000 1.123 232 T CB -0.187 68.653 68.868 -0.048 0.000 0.856 232 T HN 0.554 nan 8.240 nan 0.000 0.499 233 A N 0.901 123.696 122.820 -0.041 0.000 1.855 233 A HA 0.106 4.425 4.320 -0.003 0.000 0.213 233 A C 2.154 179.715 177.584 -0.038 0.000 1.195 233 A CA 1.820 53.831 52.037 -0.043 0.000 0.610 233 A CB -0.606 18.371 19.000 -0.039 0.000 0.837 233 A HN 0.454 nan 8.150 nan 0.000 0.444 234 K N -0.307 120.076 120.400 -0.028 0.000 2.103 234 K HA -0.126 4.192 4.320 -0.003 0.000 0.207 234 K C 1.689 178.275 176.600 -0.023 0.000 1.048 234 K CA 1.480 57.752 56.287 -0.024 0.000 0.930 234 K CB -0.553 31.937 32.500 -0.016 0.000 0.716 234 K HN 0.305 nan 8.250 nan 0.000 0.444 235 L N 1.130 122.341 121.223 -0.019 0.000 2.017 235 L HA -0.151 4.187 4.340 -0.003 0.000 0.208 235 L C 1.872 178.719 176.870 -0.037 0.000 1.073 235 L CA 2.439 57.270 54.840 -0.015 0.000 0.745 235 L CB -1.002 41.054 42.059 -0.006 0.000 0.894 235 L HN 0.457 nan 8.230 nan 0.000 0.432 236 D N -0.603 119.763 120.400 -0.057 0.000 2.108 236 D HA -0.324 4.314 4.640 -0.003 0.000 0.190 236 D C 2.084 178.338 176.300 -0.078 0.000 0.995 236 D CA 1.952 55.900 54.000 -0.087 0.000 0.834 236 D CB -0.416 40.329 40.800 -0.092 0.000 0.967 236 D HN 0.534 nan 8.370 nan 0.000 0.446 237 E N -0.364 119.802 120.200 -0.058 0.000 2.136 237 E HA -0.262 4.086 4.350 -0.003 0.000 0.202 237 E C 1.950 178.526 176.600 -0.040 0.000 1.019 237 E CA 1.755 58.128 56.400 -0.046 0.000 0.819 237 E CB -0.205 29.475 29.700 -0.034 0.000 0.739 237 E HN 0.314 nan 8.360 nan 0.000 0.458 238 S N 0.497 116.177 115.700 -0.034 0.000 2.357 238 S HA -0.064 4.405 4.470 -0.003 0.000 0.221 238 S C 2.039 176.632 174.600 -0.011 0.000 1.031 238 S CA 0.945 59.133 58.200 -0.021 0.000 0.982 238 S CB -0.203 62.988 63.200 -0.015 0.000 0.853 238 S HN 0.263 nan 8.310 nan 0.000 0.458 239 L N 1.236 122.446 121.223 -0.022 0.000 2.046 239 L HA -0.140 4.198 4.340 -0.003 0.000 0.208 239 L C 2.692 179.540 176.870 -0.036 0.000 1.077 239 L CA 1.179 56.016 54.840 -0.006 0.000 0.747 239 L CB -1.268 40.742 42.059 -0.081 0.000 0.896 239 L HN 0.305 nan 8.230 nan 0.000 0.432 240 T N -0.435 114.060 114.554 -0.099 0.000 2.607 240 T HA -0.189 4.160 4.350 -0.003 0.000 0.267 240 T C 1.887 176.544 174.700 -0.071 0.000 1.049 240 T CA 1.195 63.206 62.100 -0.148 0.000 1.162 240 T CB -0.133 68.654 68.868 -0.135 0.000 0.863 240 T HN 0.167 nan 8.240 nan 0.000 0.424 241 K N 0.958 121.351 120.400 -0.012 0.000 2.281 241 K HA 0.006 4.324 4.320 -0.003 0.000 0.203 241 K C 2.257 178.916 176.600 0.099 0.000 1.046 241 K CA 0.585 56.899 56.287 0.045 0.000 0.938 241 K CB -0.770 31.747 32.500 0.028 0.000 0.737 241 K HN 0.296 nan 8.250 nan 0.000 0.458 242 V N 1.401 121.367 119.914 0.086 0.000 2.407 242 V HA -0.154 3.964 4.120 -0.003 0.000 0.245 242 V C 2.312 178.534 176.094 0.213 0.000 1.041 242 V CA 1.158 63.547 62.300 0.148 0.000 1.040 242 V CB -0.327 31.575 31.823 0.131 0.000 0.671 242 V HN 0.163 nan 8.190 nan 0.000 0.455 243 I N 0.536 121.193 120.570 0.145 0.000 2.226 243 I HA -0.252 3.917 4.170 -0.003 0.000 0.245 243 I C 2.396 178.620 176.117 0.179 0.000 1.100 243 I CA 2.017 63.397 61.300 0.134 0.000 1.374 243 I CB -0.452 37.517 38.000 -0.051 0.000 1.057 243 I HN 0.362 nan 8.210 nan 0.000 0.413 244 D N 0.723 121.221 120.400 0.164 0.000 2.182 244 D HA -0.264 4.374 4.640 -0.003 0.000 0.201 244 D C 1.956 178.401 176.300 0.242 0.000 0.986 244 D CA 1.316 55.487 54.000 0.285 0.000 0.847 244 D CB -0.111 40.824 40.800 0.225 0.000 0.942 244 D HN 0.319 nan 8.370 nan 0.000 0.467 245 F N 0.314 120.322 119.950 0.097 0.000 2.234 245 F HA 0.085 4.611 4.527 -0.003 0.000 0.296 245 F C 1.972 177.818 175.800 0.075 0.000 1.089 245 F CA 0.901 58.946 58.000 0.075 0.000 1.343 245 F CB -0.120 38.915 39.000 0.058 0.000 1.040 245 F HN -0.055 nan 8.300 nan 0.000 0.498 246 I N -0.598 120.011 120.570 0.064 0.000 2.286 246 I HA -0.181 3.988 4.170 -0.003 0.000 0.245 246 I C 1.423 177.499 176.117 -0.068 0.000 1.104 246 I CA 0.636 61.910 61.300 -0.042 0.000 1.397 246 I CB -0.786 37.272 38.000 0.096 0.000 1.072 246 I HN -0.033 nan 8.210 nan 0.000 0.417 247 S N 0.852 116.572 115.700 0.033 0.000 2.885 247 S HA 0.094 4.562 4.470 -0.003 0.000 0.334 247 S C 1.084 175.661 174.600 -0.038 0.000 1.224 247 S CA 0.972 59.196 58.200 0.039 0.000 1.080 247 S CB -0.335 62.938 63.200 0.121 0.000 0.801 247 S HN 0.742 nan 8.310 nan 0.000 0.510 248 G N 4.302 113.076 108.800 -0.043 0.000 2.232 248 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.226 248 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.226 248 G C 0.117 174.971 174.900 -0.076 0.000 0.996 248 G CA 0.261 45.325 45.100 -0.059 0.000 0.626 248 G HN 0.705 nan 8.290 nan 0.000 0.509 249 K N -0.358 119.979 120.400 -0.105 0.000 2.148 249 K HA 0.674 4.992 4.320 -0.003 0.000 0.239 249 K C 0.095 176.662 176.600 -0.055 0.000 1.018 249 K CA -0.288 55.936 56.287 -0.105 0.000 0.923 249 K CB 1.164 33.552 32.500 -0.188 0.000 1.117 249 K HN 0.187 nan 8.250 nan 0.000 0.477 250 C N 0.889 120.170 119.300 -0.031 0.000 2.401 250 C HA 0.271 4.729 4.460 -0.003 0.000 0.356 250 C C 2.076 177.080 174.990 0.024 0.000 1.192 250 C CA -0.681 58.333 59.018 -0.006 0.000 2.028 250 C CB 0.223 27.968 27.740 0.008 0.000 2.344 250 C HN 0.795 nan 8.230 nan 0.000 0.525 251 L N 1.378 122.613 121.223 0.020 0.000 2.447 251 L HA -0.110 4.228 4.340 -0.003 0.000 0.225 251 L C 2.276 179.311 176.870 0.274 0.000 1.148 251 L CA 1.106 55.975 54.840 0.049 0.000 0.808 251 L CB -0.363 41.641 42.059 -0.091 0.000 0.928 251 L HN 0.827 nan 8.230 nan 0.000 0.448 252 S N -1.291 114.518 115.700 0.183 0.000 2.497 252 S HA -0.035 4.434 4.470 -0.003 0.000 0.218 252 S C 1.315 175.993 174.600 0.130 0.000 1.023 252 S CA -0.034 58.271 58.200 0.176 0.000 0.913 252 S CB 0.125 63.391 63.200 0.111 0.000 0.800 252 S HN 0.367 nan 8.310 nan 0.000 0.505 253 D N 1.594 122.052 120.400 0.098 0.000 2.363 253 D HA 0.105 4.744 4.640 -0.003 0.000 0.220 253 D C 0.732 177.110 176.300 0.129 0.000 0.994 253 D CA 0.229 54.269 54.000 0.068 0.000 0.890 253 D CB 0.032 40.827 40.800 -0.007 0.000 0.906 253 D HN 0.434 nan 8.370 nan 0.000 0.530 254 L N 0.000 121.348 121.223 0.208 0.000 2.949 254 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 254 L CA 0.000 55.049 54.840 0.348 0.000 0.813 254 L CB 0.000 42.289 42.059 0.383 0.000 0.961 254 L HN 0.000 nan 8.230 nan 0.000 0.502