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 2q8h_1_A DATA FIRST_RESID 41 DATA SEQUENCE GVPGQVDFYA RFSPSPLSMK QFLDFGSXXX CEKTSFMFLR QELPVRLANI DATA SEQUENCE MKEISLLPDN LLRTPSVQLV QSWYIQSLQE LLDFKDKSAE DAKAIYDFTD DATA SEQUENCE TVIRIRNRHN DVIPTMAQGV IEYKESFXXD PVTSQNVQYF LDRFYMSRIS DATA SEQUENCE IRMLLNQHSL LFGXXXXXXX XXXXHIGSIN PNCNVLEVIK DGYENARRLC DATA SEQUENCE DLYYINSPEL ELEELNAKSP GQPIQVVYVP SHLYHMVFEL FKNAMRATME DATA SEQUENCE HHANRGVYPP IQVHVTLGNE DLTVKMSDRG GGVPLRKIDR LFNYMYSTAP DATA SEQUENCE RPRVETSRAV PLAGFGYGLP ISRLYAQYFQ GDLKLYSLEG YGTDAVIYIK DATA SEQUENCE ALSTDSIERL PVYNKAAWKH YNTNXXADDW CVP 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 41 G HA2 0.000 nan 3.960 nan 0.000 0.244 41 G HA3 0.000 3.981 3.960 0.034 0.000 0.244 41 G C 0.000 174.925 174.900 0.041 0.000 0.946 41 G CA 0.000 45.117 45.100 0.028 0.000 0.502 42 V N 0.196 120.135 119.914 0.042 0.000 2.535 42 V HA 0.224 4.365 4.120 0.034 0.000 0.246 42 V C 0.353 176.485 176.094 0.064 0.000 1.045 42 V CA 2.081 64.415 62.300 0.056 0.000 1.058 42 V CB -1.139 30.712 31.823 0.048 0.000 0.689 42 V HN 0.492 nan 8.190 nan 0.000 0.461 43 P HA -0.150 nan 4.420 nan 0.000 0.216 43 P C 1.780 179.122 177.300 0.069 0.000 1.150 43 P CA 2.003 65.131 63.100 0.045 0.000 0.843 43 P CB -0.263 31.452 31.700 0.026 0.000 0.787 44 G N -0.380 108.463 108.800 0.071 0.000 2.402 44 G HA2 -0.244 3.737 3.960 0.034 0.000 0.216 44 G HA3 -0.244 3.737 3.960 0.034 0.000 0.216 44 G C 1.572 176.562 174.900 0.150 0.000 1.162 44 G CA 0.502 45.656 45.100 0.090 0.000 0.777 44 G HN 0.226 nan 8.290 nan 0.000 0.539 45 Q N 0.227 120.123 119.800 0.160 0.000 2.050 45 Q HA -0.068 4.292 4.340 0.034 0.000 0.202 45 Q C 2.989 179.212 176.000 0.371 0.000 0.980 45 Q CA 1.222 57.188 55.803 0.271 0.000 0.840 45 Q CB -0.749 28.116 28.738 0.212 0.000 0.898 45 Q HN 0.410 nan 8.270 nan 0.000 0.424 46 V N 2.099 122.152 119.914 0.233 0.000 2.255 46 V HA -0.255 3.885 4.120 0.034 0.000 0.247 46 V C 1.869 178.082 176.094 0.198 0.000 1.051 46 V CA 2.127 64.549 62.300 0.203 0.000 1.018 46 V CB -0.663 31.223 31.823 0.104 0.000 0.641 46 V HN 0.251 nan 8.190 nan 0.000 0.445 47 D N -0.491 119.998 120.400 0.150 0.000 2.104 47 D HA -0.204 4.456 4.640 0.034 0.000 0.194 47 D C 1.905 178.265 176.300 0.100 0.000 0.994 47 D CA 1.520 55.586 54.000 0.110 0.000 0.830 47 D CB -0.400 40.446 40.800 0.077 0.000 0.959 47 D HN 0.457 nan 8.370 nan 0.000 0.452 48 F N 0.514 120.462 119.950 -0.003 0.000 2.069 48 F HA -0.290 4.258 4.527 0.035 0.000 0.298 48 F C 2.127 177.846 175.800 -0.136 0.000 1.113 48 F CA 1.535 59.463 58.000 -0.120 0.000 1.214 48 F CB -0.437 38.460 39.000 -0.172 0.000 0.978 48 F HN -0.054 nan 8.300 nan 0.000 0.474 49 Y N -0.176 120.329 120.300 0.342 0.000 2.395 49 Y HA 0.080 4.650 4.550 0.034 0.000 0.293 49 Y C 2.415 178.444 175.900 0.214 0.000 1.123 49 Y CA 0.793 59.107 58.100 0.357 0.000 1.227 49 Y CB -0.958 37.706 38.460 0.339 0.000 1.012 49 Y HN 0.158 nan 8.280 nan 0.000 0.552 50 A N -0.099 122.857 122.820 0.227 0.000 2.119 50 A HA -0.083 4.258 4.320 0.034 0.000 0.217 50 A C 2.190 179.828 177.584 0.090 0.000 1.153 50 A CA 0.647 52.796 52.037 0.187 0.000 0.692 50 A CB -0.259 18.842 19.000 0.170 0.000 0.799 50 A HN 0.189 nan 8.150 nan 0.000 0.458 51 R N -0.849 119.556 120.500 -0.158 0.000 2.115 51 R HA 0.003 4.363 4.340 0.034 0.000 0.230 51 R C -0.241 175.801 176.300 -0.429 0.000 1.111 51 R CA 0.437 56.304 56.100 -0.388 0.000 0.976 51 R CB -0.509 29.360 30.300 -0.719 0.000 0.870 51 R HN 0.550 nan 8.270 nan 0.000 0.445 52 F N 0.047 119.958 119.950 -0.065 0.000 2.410 52 F HA 0.086 4.634 4.527 0.034 0.000 0.334 52 F C 1.255 177.073 175.800 0.030 0.000 1.134 52 F CA -0.238 57.743 58.000 -0.033 0.000 1.227 52 F CB 0.679 39.660 39.000 -0.032 0.000 1.194 52 F HN -0.207 nan 8.300 nan 0.000 0.571 53 S N 2.387 118.229 115.700 0.238 0.000 2.554 53 S HA 0.447 4.938 4.470 0.034 0.000 0.278 53 S C -2.461 172.236 174.600 0.162 0.000 1.242 53 S CA -1.635 56.664 58.200 0.164 0.000 1.051 53 S CB 0.652 63.924 63.200 0.121 0.000 0.986 53 S HN 0.203 nan 8.310 nan 0.000 0.502 54 P HA 0.105 nan 4.420 nan 0.000 0.267 54 P C -1.087 176.286 177.300 0.122 0.000 1.201 54 P CA 0.020 63.192 63.100 0.120 0.000 0.775 54 P CB 0.411 32.181 31.700 0.116 0.000 0.854 55 S N 2.992 118.774 115.700 0.136 0.000 2.528 55 S HA 0.340 4.831 4.470 0.034 0.000 0.303 55 S C -2.321 172.396 174.600 0.195 0.000 1.123 55 S CA -1.173 57.127 58.200 0.167 0.000 1.138 55 S CB 0.172 63.505 63.200 0.222 0.000 0.984 55 S HN 0.342 nan 8.310 nan 0.000 0.474 56 P HA 0.231 nan 4.420 nan 0.000 0.271 56 P C -0.893 176.471 177.300 0.106 0.000 1.216 56 P CA -0.332 62.854 63.100 0.142 0.000 0.776 56 P CB 0.716 32.481 31.700 0.109 0.000 0.881 57 L N 1.674 122.954 121.223 0.097 0.000 2.334 57 L HA 0.403 4.764 4.340 0.034 0.000 0.272 57 L C 1.131 178.062 176.870 0.102 0.000 1.020 57 L CA -0.802 54.009 54.840 -0.048 0.000 0.812 57 L CB 1.649 43.432 42.059 -0.460 0.000 1.264 57 L HN 0.421 nan 8.230 nan 0.000 0.439 58 S N 1.049 116.774 115.700 0.041 0.000 2.617 58 S HA 0.202 4.693 4.470 0.034 0.000 0.269 58 S C 0.832 175.554 174.600 0.203 0.000 1.292 58 S CA -0.642 57.631 58.200 0.120 0.000 1.010 58 S CB 1.248 64.467 63.200 0.032 0.000 0.944 58 S HN 0.695 nan 8.310 nan 0.000 0.536 59 M N 1.719 121.382 119.600 0.106 0.000 2.106 59 M HA -0.109 4.392 4.480 0.034 0.000 0.259 59 M C 2.094 178.430 176.300 0.059 0.000 1.068 59 M CA 1.922 57.212 55.300 -0.017 0.000 1.100 59 M CB -0.696 31.673 32.600 -0.384 0.000 1.351 59 M HN 0.899 nan 8.290 nan 0.000 0.404 60 K N -0.741 119.661 120.400 0.004 0.000 2.103 60 K HA -0.233 4.107 4.320 0.034 0.000 0.207 60 K C 1.996 178.584 176.600 -0.021 0.000 1.048 60 K CA 1.899 58.180 56.287 -0.010 0.000 0.930 60 K CB -0.100 32.383 32.500 -0.029 0.000 0.716 60 K HN 0.566 nan 8.250 nan 0.000 0.444 61 Q N -0.691 119.077 119.800 -0.053 0.000 2.079 61 Q HA -0.132 4.229 4.340 0.034 0.000 0.200 61 Q C 1.970 177.894 176.000 -0.126 0.000 0.974 61 Q CA 1.535 57.229 55.803 -0.182 0.000 0.840 61 Q CB -0.117 28.454 28.738 -0.278 0.000 0.898 61 Q HN 0.238 nan 8.270 nan 0.000 0.430 62 F N 0.317 120.320 119.950 0.089 0.000 2.154 62 F HA -0.241 4.307 4.527 0.035 0.000 0.301 62 F C 2.021 177.914 175.800 0.154 0.000 1.087 62 F CA 0.924 59.059 58.000 0.225 0.000 1.274 62 F CB -0.273 38.832 39.000 0.175 0.000 1.009 62 F HN 0.108 nan 8.300 nan 0.000 0.485 63 L N -0.224 121.136 121.223 0.229 0.000 2.156 63 L HA -0.127 4.234 4.340 0.034 0.000 0.208 63 L C 1.753 178.669 176.870 0.076 0.000 1.095 63 L CA 1.621 56.533 54.840 0.120 0.000 0.770 63 L CB -0.785 41.304 42.059 0.049 0.000 0.914 63 L HN -0.029 nan 8.230 nan 0.000 0.439 64 D N -1.515 118.895 120.400 0.017 0.000 2.234 64 D HA -0.138 4.523 4.640 0.034 0.000 0.205 64 D C 2.085 178.377 176.300 -0.014 0.000 0.962 64 D CA 0.814 54.786 54.000 -0.047 0.000 0.855 64 D CB -0.085 40.627 40.800 -0.148 0.000 0.951 64 D HN 0.194 nan 8.370 nan 0.000 0.500 65 F N 1.437 121.405 119.950 0.030 0.000 2.126 65 F HA -0.012 4.536 4.527 0.034 0.000 0.299 65 F C 2.102 177.958 175.800 0.094 0.000 1.096 65 F CA 0.982 59.030 58.000 0.080 0.000 1.255 65 F CB -0.594 38.479 39.000 0.123 0.000 0.997 65 F HN -0.084 nan 8.300 nan 0.000 0.479 66 G N -0.062 108.883 108.800 0.242 0.000 3.101 66 G HA2 0.372 4.352 3.960 0.034 0.000 0.272 66 G HA3 0.372 4.352 3.960 0.034 0.000 0.272 66 G C -0.223 174.716 174.900 0.064 0.000 0.801 66 G CA 0.253 45.410 45.100 0.094 0.000 1.978 66 G HN 0.230 nan 8.290 nan 0.000 0.591 72 E N 1.882 121.985 120.200 -0.162 0.000 2.171 72 E HA -0.206 4.164 4.350 0.034 0.000 0.197 72 E C 1.864 178.270 176.600 -0.323 0.000 0.997 72 E CA 1.611 57.512 56.400 -0.831 0.000 0.810 72 E CB 0.191 29.502 29.700 -0.650 0.000 0.738 72 E HN 0.803 nan 8.360 nan 0.000 0.467 73 K N -0.613 119.729 120.400 -0.096 0.000 2.097 73 K HA -0.062 4.278 4.320 0.034 0.000 0.205 73 K C 2.080 178.744 176.600 0.106 0.000 1.050 73 K CA 1.561 57.858 56.287 0.017 0.000 0.938 73 K CB -0.016 32.498 32.500 0.024 0.000 0.718 73 K HN 0.084 nan 8.250 nan 0.000 0.442 74 T N 0.363 114.987 114.554 0.117 0.000 2.951 74 T HA -0.083 4.287 4.350 0.034 0.000 0.268 74 T C 2.001 176.876 174.700 0.292 0.000 1.073 74 T CA 1.116 63.335 62.100 0.198 0.000 1.134 74 T CB -0.002 68.995 68.868 0.216 0.000 0.884 74 T HN 0.149 nan 8.240 nan 0.000 0.479 75 S N 0.640 116.459 115.700 0.199 0.000 2.377 75 S HA -0.011 4.479 4.470 0.034 0.000 0.223 75 S C 1.704 176.358 174.600 0.090 0.000 1.030 75 S CA 0.397 58.666 58.200 0.115 0.000 0.970 75 S CB -0.500 62.744 63.200 0.073 0.000 0.830 75 S HN 0.454 nan 8.310 nan 0.000 0.473 76 F N 2.533 122.400 119.950 -0.140 0.000 2.091 76 F HA -0.132 4.415 4.527 0.034 0.000 0.299 76 F C 2.090 177.628 175.800 -0.436 0.000 1.103 76 F CA 1.876 59.589 58.000 -0.479 0.000 1.228 76 F CB -0.370 38.368 39.000 -0.437 0.000 0.984 76 F HN 0.193 nan 8.300 nan 0.000 0.477 77 M N -0.898 118.534 119.600 -0.281 0.000 2.175 77 M HA -0.168 4.333 4.480 0.034 0.000 0.264 77 M C 2.258 178.441 176.300 -0.195 0.000 1.063 77 M CA 1.409 56.529 55.300 -0.298 0.000 1.119 77 M CB -1.525 31.063 32.600 -0.019 0.000 1.377 77 M HN 0.340 nan 8.290 nan 0.000 0.415 78 F N 1.577 121.429 119.950 -0.164 0.000 2.060 78 F HA -0.142 4.406 4.527 0.034 0.000 0.295 78 F C 2.076 177.781 175.800 -0.158 0.000 1.120 78 F CA 1.570 59.520 58.000 -0.083 0.000 1.205 78 F CB -0.466 38.586 39.000 0.087 0.000 0.986 78 F HN -0.038 nan 8.300 nan 0.000 0.470 79 L N 0.476 121.518 121.223 -0.301 0.000 2.217 79 L HA -0.127 4.234 4.340 0.034 0.000 0.211 79 L C 2.576 179.268 176.870 -0.297 0.000 1.107 79 L CA 1.269 55.924 54.840 -0.307 0.000 0.783 79 L CB -0.651 41.402 42.059 -0.009 0.000 0.919 79 L HN 0.198 nan 8.230 nan 0.000 0.442 80 R N -0.003 120.138 120.500 -0.597 0.000 2.152 80 R HA -0.219 4.142 4.340 0.034 0.000 0.232 80 R C 2.047 178.154 176.300 -0.322 0.000 1.117 80 R CA 1.422 57.203 56.100 -0.533 0.000 0.981 80 R CB -0.254 29.439 30.300 -1.012 0.000 0.870 80 R HN 0.254 nan 8.270 nan 0.000 0.451 81 Q N 0.851 120.448 119.800 -0.338 0.000 2.178 81 Q HA -0.052 4.309 4.340 0.034 0.000 0.195 81 Q C 1.862 177.704 176.000 -0.263 0.000 0.960 81 Q CA 1.348 57.010 55.803 -0.235 0.000 0.843 81 Q CB 0.055 28.666 28.738 -0.211 0.000 0.927 81 Q HN 0.334 nan 8.270 nan 0.000 0.487 82 E N 0.121 120.057 120.200 -0.441 0.000 2.085 82 E HA -0.147 4.223 4.350 0.034 0.000 0.194 82 E C 1.781 178.242 176.600 -0.232 0.000 0.994 82 E CA 1.405 57.545 56.400 -0.433 0.000 0.801 82 E CB -0.334 28.818 29.700 -0.914 0.000 0.743 82 E HN 0.465 nan 8.360 nan 0.000 0.453 83 L N 0.096 121.191 121.223 -0.213 0.000 2.005 83 L HA -0.087 4.273 4.340 0.034 0.000 0.207 83 L C -0.637 176.167 176.870 -0.110 0.000 1.072 83 L CA 1.294 56.058 54.840 -0.126 0.000 0.744 83 L CB -1.301 40.694 42.059 -0.106 0.000 0.895 83 L HN 0.192 nan 8.230 nan 0.000 0.433 84 P HA -0.163 nan 4.420 nan 0.000 0.216 84 P C 1.918 179.176 177.300 -0.070 0.000 1.153 84 P CA 1.273 64.224 63.100 -0.247 0.000 0.858 84 P CB 0.027 31.331 31.700 -0.659 0.000 0.789 85 V N -0.119 119.806 119.914 0.017 0.000 2.295 85 V HA -0.248 3.893 4.120 0.034 0.000 0.246 85 V C 2.542 178.714 176.094 0.131 0.000 1.049 85 V CA 1.841 64.248 62.300 0.178 0.000 1.024 85 V CB -0.941 30.980 31.823 0.163 0.000 0.648 85 V HN 0.074 nan 8.190 nan 0.000 0.447 86 R N -0.438 120.100 120.500 0.063 0.000 2.073 86 R HA -0.110 4.251 4.340 0.034 0.000 0.234 86 R C 2.334 178.687 176.300 0.088 0.000 1.134 86 R CA 1.494 57.635 56.100 0.068 0.000 0.952 86 R CB -0.549 29.773 30.300 0.037 0.000 0.850 86 R HN 0.406 nan 8.270 nan 0.000 0.433 87 L N 0.277 121.545 121.223 0.075 0.000 1.989 87 L HA -0.218 4.143 4.340 0.034 0.000 0.211 87 L C 2.759 179.730 176.870 0.168 0.000 1.071 87 L CA 1.528 56.452 54.840 0.140 0.000 0.749 87 L CB -0.666 41.436 42.059 0.071 0.000 0.890 87 L HN 0.260 nan 8.230 nan 0.000 0.431 88 A N -0.192 122.713 122.820 0.142 0.000 1.902 88 A HA -0.229 4.112 4.320 0.034 0.000 0.217 88 A C 2.105 179.756 177.584 0.111 0.000 1.181 88 A CA 1.925 54.054 52.037 0.154 0.000 0.623 88 A CB -0.722 18.425 19.000 0.245 0.000 0.818 88 A HN 0.490 nan 8.150 nan 0.000 0.443 89 N N -0.511 118.272 118.700 0.138 0.000 2.043 89 N HA -0.173 4.588 4.740 0.034 0.000 0.193 89 N C 1.682 177.234 175.510 0.069 0.000 1.037 89 N CA 1.822 54.957 53.050 0.141 0.000 0.851 89 N CB -0.295 38.302 38.487 0.182 0.000 1.027 89 N HN 0.433 nan 8.380 nan 0.000 0.422 90 I N 1.702 122.318 120.570 0.077 0.000 2.315 90 I HA -0.136 4.055 4.170 0.034 0.000 0.248 90 I C 2.205 178.340 176.117 0.030 0.000 1.117 90 I CA 0.967 62.300 61.300 0.055 0.000 1.404 90 I CB -0.181 37.837 38.000 0.031 0.000 1.071 90 I HN 0.112 nan 8.210 nan 0.000 0.419 91 M N -0.380 119.233 119.600 0.021 0.000 2.213 91 M HA -0.201 4.299 4.480 0.034 0.000 0.263 91 M C 1.956 178.181 176.300 -0.125 0.000 1.062 91 M CA 1.359 56.644 55.300 -0.026 0.000 1.105 91 M CB -0.387 32.241 32.600 0.047 0.000 1.385 91 M HN -0.011 nan 8.290 nan 0.000 0.417 92 K N 0.545 120.798 120.400 -0.244 0.000 2.147 92 K HA -0.113 4.228 4.320 0.034 0.000 0.205 92 K C 1.664 177.997 176.600 -0.444 0.000 1.049 92 K CA 1.298 57.289 56.287 -0.494 0.000 0.936 92 K CB -0.339 31.462 32.500 -1.166 0.000 0.722 92 K HN 0.550 nan 8.250 nan 0.000 0.446 93 E N 0.492 120.538 120.200 -0.257 0.000 2.112 93 E HA -0.019 4.352 4.350 0.034 0.000 0.190 93 E C 2.139 178.651 176.600 -0.148 0.000 0.979 93 E CA 0.368 56.705 56.400 -0.105 0.000 0.814 93 E CB -0.098 29.749 29.700 0.244 0.000 0.762 93 E HN 0.219 nan 8.360 nan 0.000 0.460 94 I N 1.299 121.843 120.570 -0.043 0.000 2.194 94 I HA -0.305 3.885 4.170 0.034 0.000 0.246 94 I C 2.217 178.092 176.117 -0.403 0.000 1.093 94 I CA 1.055 62.167 61.300 -0.313 0.000 1.355 94 I CB -0.327 37.545 38.000 -0.213 0.000 1.046 94 I HN -0.008 nan 8.210 nan 0.000 0.413 95 S N 0.617 116.144 115.700 -0.290 0.000 2.469 95 S HA -0.019 4.472 4.470 0.034 0.000 0.238 95 S C 1.747 176.180 174.600 -0.278 0.000 0.998 95 S CA 0.919 58.969 58.200 -0.250 0.000 0.957 95 S CB -0.167 62.927 63.200 -0.177 0.000 0.764 95 S HN 0.395 nan 8.310 nan 0.000 0.514 96 L N 0.727 121.716 121.223 -0.391 0.000 2.585 96 L HA 0.267 4.628 4.340 0.034 0.000 0.226 96 L C 0.416 177.024 176.870 -0.438 0.000 1.113 96 L CA -0.097 54.473 54.840 -0.449 0.000 0.876 96 L CB -0.234 41.357 42.059 -0.781 0.000 1.072 96 L HN 0.197 nan 8.230 nan 0.000 0.468 97 L N 1.028 121.955 121.223 -0.493 0.000 2.492 97 L HA 0.050 4.411 4.340 0.034 0.000 0.280 97 L C -1.760 174.890 176.870 -0.366 0.000 1.240 97 L CA -1.554 52.990 54.840 -0.493 0.000 0.831 97 L CB -0.169 41.462 42.059 -0.715 0.000 1.100 97 L HN -0.156 nan 8.230 nan 0.000 0.505 98 P HA -0.046 nan 4.420 nan 0.000 0.264 98 P C -0.040 177.048 177.300 -0.354 0.000 1.183 98 P CA 0.110 63.030 63.100 -0.300 0.000 0.763 98 P CB 0.511 32.027 31.700 -0.306 0.000 0.807 99 D N 2.548 122.790 120.400 -0.264 0.000 2.149 99 D HA -0.225 4.436 4.640 0.034 0.000 0.194 99 D C 1.313 177.426 176.300 -0.312 0.000 1.001 99 D CA 1.596 55.446 54.000 -0.249 0.000 0.849 99 D CB -0.137 40.554 40.800 -0.181 0.000 0.939 99 D HN 0.265 nan 8.370 nan 0.000 0.449 100 N N -0.312 118.144 118.700 -0.407 0.000 2.381 100 N HA -0.094 4.667 4.740 0.034 0.000 0.182 100 N C 1.554 176.832 175.510 -0.388 0.000 1.025 100 N CA 0.254 52.931 53.050 -0.621 0.000 0.888 100 N CB -0.089 37.583 38.487 -1.359 0.000 0.965 100 N HN 0.275 nan 8.380 nan 0.000 0.438 101 L N 0.452 121.304 121.223 -0.618 0.000 2.084 101 L HA 0.101 4.462 4.340 0.034 0.000 0.202 101 L C 1.973 178.594 176.870 -0.414 0.000 1.074 101 L CA 0.973 55.401 54.840 -0.686 0.000 0.757 101 L CB -1.008 40.394 42.059 -1.095 0.000 0.918 101 L HN -0.024 nan 8.230 nan 0.000 0.444 102 L N 0.171 121.145 121.223 -0.416 0.000 2.013 102 L HA -0.224 4.137 4.340 0.034 0.000 0.212 102 L C 2.633 179.362 176.870 -0.234 0.000 1.073 102 L CA 1.882 56.520 54.840 -0.337 0.000 0.753 102 L CB -0.607 41.266 42.059 -0.310 0.000 0.890 102 L HN 0.258 nan 8.230 nan 0.000 0.432 103 R N -0.628 119.759 120.500 -0.188 0.000 2.328 103 R HA -0.022 4.339 4.340 0.034 0.000 0.207 103 R C 0.449 176.715 176.300 -0.057 0.000 1.056 103 R CA 0.655 56.689 56.100 -0.110 0.000 1.016 103 R CB -0.709 29.543 30.300 -0.080 0.000 0.872 103 R HN 0.609 nan 8.270 nan 0.000 0.471 104 T N -1.344 113.178 114.554 -0.053 0.000 2.906 104 T HA 0.036 4.407 4.350 0.034 0.000 0.320 104 T C -1.832 172.842 174.700 -0.043 0.000 1.088 104 T CA -1.400 60.702 62.100 0.004 0.000 1.120 104 T CB 0.919 69.807 68.868 0.034 0.000 1.000 104 T HN -0.141 nan 8.240 nan 0.000 0.550 105 P HA -0.078 nan 4.420 nan 0.000 0.215 105 P C 1.800 179.042 177.300 -0.097 0.000 1.153 105 P CA 1.022 64.093 63.100 -0.050 0.000 0.853 105 P CB -0.098 31.590 31.700 -0.020 0.000 0.788 106 S N -0.710 114.943 115.700 -0.079 0.000 2.355 106 S HA -0.095 4.396 4.470 0.034 0.000 0.222 106 S C 2.016 176.495 174.600 -0.201 0.000 1.031 106 S CA 1.282 59.414 58.200 -0.114 0.000 0.993 106 S CB -1.220 61.963 63.200 -0.029 0.000 0.859 106 S HN -0.041 nan 8.310 nan 0.000 0.453 107 V N 2.080 121.881 119.914 -0.189 0.000 2.427 107 V HA -0.136 4.005 4.120 0.034 0.000 0.248 107 V C 2.594 178.525 176.094 -0.272 0.000 1.051 107 V CA 1.332 63.476 62.300 -0.260 0.000 1.048 107 V CB -0.631 31.019 31.823 -0.288 0.000 0.666 107 V HN 0.396 nan 8.190 nan 0.000 0.456 108 Q N -0.639 119.026 119.800 -0.224 0.000 2.124 108 Q HA -0.172 4.188 4.340 0.034 0.000 0.202 108 Q C 2.249 178.083 176.000 -0.277 0.000 0.977 108 Q CA 1.445 57.124 55.803 -0.206 0.000 0.850 108 Q CB -0.516 28.136 28.738 -0.143 0.000 0.901 108 Q HN 0.526 nan 8.270 nan 0.000 0.429 109 L N 0.012 121.015 121.223 -0.367 0.000 1.994 109 L HA -0.146 4.215 4.340 0.034 0.000 0.208 109 L C 2.306 178.562 176.870 -1.023 0.000 1.071 109 L CA 1.313 55.769 54.840 -0.640 0.000 0.745 109 L CB -0.669 41.010 42.059 -0.633 0.000 0.892 109 L HN -0.049 nan 8.230 nan 0.000 0.431 110 V N -0.493 118.948 119.914 -0.788 0.000 2.287 110 V HA -0.365 3.776 4.120 0.034 0.000 0.248 110 V C 2.542 178.559 176.094 -0.128 0.000 1.053 110 V CA 2.099 64.109 62.300 -0.484 0.000 1.027 110 V CB -0.699 31.003 31.823 -0.201 0.000 0.646 110 V HN 0.649 nan 8.190 nan 0.000 0.447 111 Q N 0.483 120.166 119.800 -0.195 0.000 2.096 111 Q HA -0.244 4.116 4.340 0.034 0.000 0.204 111 Q C 2.430 178.437 176.000 0.013 0.000 0.982 111 Q CA 2.369 58.118 55.803 -0.090 0.000 0.850 111 Q CB -0.236 28.411 28.738 -0.151 0.000 0.901 111 Q HN 0.779 nan 8.270 nan 0.000 0.422 112 S N -0.816 114.834 115.700 -0.084 0.000 2.400 112 S HA -0.158 4.333 4.470 0.034 0.000 0.232 112 S C 1.481 176.183 174.600 0.170 0.000 1.025 112 S CA 0.991 59.193 58.200 0.003 0.000 0.993 112 S CB -0.637 62.532 63.200 -0.051 0.000 0.808 112 S HN 0.550 nan 8.310 nan 0.000 0.478 113 W N 0.753 122.077 121.300 0.040 0.000 2.409 113 W HA 0.179 4.859 4.660 0.034 0.000 0.299 113 W C 2.191 178.735 176.519 0.042 0.000 1.203 113 W CA -0.149 57.173 57.345 -0.037 0.000 1.298 113 W CB -1.586 27.674 29.460 -0.334 0.000 1.127 113 W HN 0.341 nan 8.180 nan 0.000 0.528 114 Y N 0.224 120.644 120.300 0.201 0.000 2.181 114 Y HA -0.197 4.373 4.550 0.034 0.000 0.288 114 Y C 2.490 178.451 175.900 0.100 0.000 1.146 114 Y CA 1.564 59.747 58.100 0.137 0.000 1.164 114 Y CB -1.138 37.395 38.460 0.121 0.000 0.982 114 Y HN -0.175 nan 8.280 nan 0.000 0.515 115 I N -0.458 120.255 120.570 0.238 0.000 2.179 115 I HA -0.365 3.826 4.170 0.034 0.000 0.242 115 I C 2.629 178.819 176.117 0.122 0.000 1.088 115 I CA 1.589 62.977 61.300 0.147 0.000 1.357 115 I CB -0.446 37.618 38.000 0.107 0.000 1.051 115 I HN 0.285 nan 8.210 nan 0.000 0.409 116 Q N 0.462 120.348 119.800 0.144 0.000 2.084 116 Q HA -0.200 4.160 4.340 0.034 0.000 0.202 116 Q C 2.375 178.429 176.000 0.091 0.000 0.978 116 Q CA 2.150 58.029 55.803 0.125 0.000 0.844 116 Q CB 0.070 28.909 28.738 0.169 0.000 0.898 116 Q HN 0.457 nan 8.270 nan 0.000 0.426 117 S N 1.037 116.784 115.700 0.078 0.000 2.353 117 S HA -0.187 4.304 4.470 0.034 0.000 0.222 117 S C 1.852 176.455 174.600 0.005 0.000 1.035 117 S CA 1.227 59.434 58.200 0.012 0.000 1.025 117 S CB -0.490 62.674 63.200 -0.061 0.000 0.902 117 S HN 0.344 nan 8.310 nan 0.000 0.440 118 L N 2.040 123.276 121.223 0.020 0.000 2.021 118 L HA -0.224 4.137 4.340 0.034 0.000 0.215 118 L C 2.340 179.225 176.870 0.025 0.000 1.074 118 L CA 1.863 56.711 54.840 0.014 0.000 0.760 118 L CB -0.778 41.310 42.059 0.047 0.000 0.889 118 L HN 0.335 nan 8.230 nan 0.000 0.433 119 Q N -0.912 118.918 119.800 0.049 0.000 2.170 119 Q HA -0.224 4.136 4.340 0.034 0.000 0.203 119 Q C 2.072 178.111 176.000 0.064 0.000 0.976 119 Q CA 1.815 57.650 55.803 0.053 0.000 0.858 119 Q CB -0.198 28.574 28.738 0.056 0.000 0.907 119 Q HN 0.681 nan 8.270 nan 0.000 0.433 120 E N 0.487 120.733 120.200 0.076 0.000 2.112 120 E HA -0.095 4.276 4.350 0.034 0.000 0.190 120 E C 2.001 178.744 176.600 0.240 0.000 0.979 120 E CA 0.572 57.044 56.400 0.120 0.000 0.814 120 E CB 0.081 29.835 29.700 0.090 0.000 0.762 120 E HN 0.289 nan 8.360 nan 0.000 0.460 121 L N 0.568 121.889 121.223 0.162 0.000 2.109 121 L HA -0.098 4.263 4.340 0.034 0.000 0.207 121 L C 2.165 179.201 176.870 0.276 0.000 1.086 121 L CA 0.645 55.618 54.840 0.223 0.000 0.760 121 L CB -0.111 41.968 42.059 0.033 0.000 0.910 121 L HN 0.121 nan 8.230 nan 0.000 0.437 122 L N -0.325 120.966 121.223 0.114 0.000 2.610 122 L HA -0.099 4.262 4.340 0.034 0.000 0.232 122 L C 1.346 178.270 176.870 0.090 0.000 1.149 122 L CA 0.232 55.109 54.840 0.061 0.000 0.872 122 L CB -0.413 41.645 42.059 -0.002 0.000 0.992 122 L HN 0.254 nan 8.230 nan 0.000 0.447 123 D N -0.268 120.197 120.400 0.108 0.000 2.348 123 D HA -0.075 4.585 4.640 0.034 0.000 0.216 123 D C 1.485 177.679 176.300 -0.177 0.000 0.970 123 D CA 1.109 55.068 54.000 -0.067 0.000 0.889 123 D CB 0.241 40.933 40.800 -0.181 0.000 0.912 123 D HN 0.295 nan 8.370 nan 0.000 0.524 124 F N 0.584 120.610 119.950 0.126 0.000 2.704 124 F HA 0.118 4.666 4.527 0.035 0.000 0.304 124 F C 2.012 177.874 175.800 0.103 0.000 1.094 124 F CA -0.251 57.861 58.000 0.187 0.000 1.275 124 F CB 0.238 39.454 39.000 0.359 0.000 1.073 124 F HN -0.125 nan 8.300 nan 0.000 0.586 125 K N -0.084 120.426 120.400 0.183 0.000 2.127 125 K HA -0.209 4.132 4.320 0.034 0.000 0.208 125 K C 0.544 177.194 176.600 0.083 0.000 1.047 125 K CA 2.274 58.618 56.287 0.097 0.000 0.927 125 K CB -0.276 32.284 32.500 0.100 0.000 0.716 125 K HN 0.144 nan 8.250 nan 0.000 0.450 126 D N 0.424 120.878 120.400 0.090 0.000 2.463 126 D HA 0.063 4.724 4.640 0.034 0.000 0.237 126 D C -0.094 176.270 176.300 0.107 0.000 1.013 126 D CA 0.134 54.179 54.000 0.075 0.000 0.910 126 D CB 0.086 40.911 40.800 0.043 0.000 1.080 126 D HN 0.086 nan 8.370 nan 0.000 0.498 127 K N 1.636 122.112 120.400 0.126 0.000 2.548 127 K HA -0.044 4.297 4.320 0.034 0.000 0.277 127 K C 0.389 177.102 176.600 0.188 0.000 1.001 127 K CA 0.176 56.546 56.287 0.137 0.000 1.102 127 K CB 0.285 32.870 32.500 0.142 0.000 0.848 127 K HN -0.066 nan 8.250 nan 0.000 0.487 128 S N 2.807 118.571 115.700 0.106 0.000 2.544 128 S HA 0.014 4.505 4.470 0.034 0.000 0.290 128 S C 1.371 176.031 174.600 0.100 0.000 1.276 128 S CA 0.133 58.388 58.200 0.091 0.000 1.075 128 S CB 0.780 64.005 63.200 0.043 0.000 0.849 128 S HN 0.620 nan 8.310 nan 0.000 0.494 129 A N 4.981 127.894 122.820 0.155 0.000 2.019 129 A HA -0.041 4.300 4.320 0.034 0.000 0.219 129 A C 1.983 179.593 177.584 0.044 0.000 1.164 129 A CA 1.199 53.347 52.037 0.185 0.000 0.644 129 A CB -0.341 18.771 19.000 0.187 0.000 0.805 129 A HN 0.876 nan 8.150 nan 0.000 0.449 130 E N 0.213 120.429 120.200 0.027 0.000 2.442 130 E HA -0.024 4.347 4.350 0.034 0.000 0.195 130 E C -0.340 176.246 176.600 -0.023 0.000 1.030 130 E CA 0.079 56.481 56.400 0.003 0.000 0.869 130 E CB -0.276 29.433 29.700 0.014 0.000 0.857 130 E HN 0.660 nan 8.360 nan 0.000 0.505 131 D N -0.010 120.368 120.400 -0.038 0.000 2.383 131 D HA 0.159 4.820 4.640 0.034 0.000 0.252 131 D C 0.859 177.115 176.300 -0.075 0.000 1.166 131 D CA 0.142 54.115 54.000 -0.044 0.000 0.879 131 D CB 1.209 41.993 40.800 -0.028 0.000 1.164 131 D HN -0.027 nan 8.370 nan 0.000 0.462 132 A N 4.670 127.464 122.820 -0.043 0.000 1.970 132 A HA -0.083 4.258 4.320 0.034 0.000 0.216 132 A C 1.958 179.543 177.584 0.002 0.000 1.170 132 A CA 0.752 52.772 52.037 -0.029 0.000 0.645 132 A CB -0.280 18.712 19.000 -0.013 0.000 0.816 132 A HN 0.621 nan 8.150 nan 0.000 0.447 133 K N 0.016 120.413 120.400 -0.006 0.000 2.057 133 K HA -0.050 4.291 4.320 0.034 0.000 0.206 133 K C 2.137 178.797 176.600 0.100 0.000 1.050 133 K CA 1.119 57.418 56.287 0.018 0.000 0.935 133 K CB -0.284 32.205 32.500 -0.018 0.000 0.715 133 K HN 0.340 nan 8.250 nan 0.000 0.439 134 A N 1.406 124.255 122.820 0.048 0.000 1.902 134 A HA -0.123 4.218 4.320 0.034 0.000 0.217 134 A C 2.050 179.648 177.584 0.024 0.000 1.181 134 A CA 1.384 53.486 52.037 0.108 0.000 0.623 134 A CB -0.483 18.533 19.000 0.025 0.000 0.818 134 A HN 0.338 nan 8.150 nan 0.000 0.443 135 I N -2.374 118.064 120.570 -0.221 0.000 2.353 135 I HA -0.195 3.996 4.170 0.034 0.000 0.248 135 I C 2.410 178.538 176.117 0.019 0.000 1.119 135 I CA 1.339 62.450 61.300 -0.316 0.000 1.417 135 I CB -0.418 37.358 38.000 -0.372 0.000 1.078 135 I HN 0.508 nan 8.210 nan 0.000 0.421 136 Y N 2.098 122.384 120.300 -0.024 0.000 2.165 136 Y HA -0.311 4.260 4.550 0.035 0.000 0.286 136 Y C 2.164 178.115 175.900 0.085 0.000 1.155 136 Y CA 1.789 59.908 58.100 0.032 0.000 1.164 136 Y CB -0.065 38.409 38.460 0.023 0.000 0.978 136 Y HN 0.186 nan 8.280 nan 0.000 0.513 137 D N -0.485 120.152 120.400 0.395 0.000 2.224 137 D HA -0.168 4.493 4.640 0.034 0.000 0.205 137 D C 1.830 178.318 176.300 0.313 0.000 0.965 137 D CA 1.002 55.256 54.000 0.423 0.000 0.852 137 D CB -0.498 40.612 40.800 0.518 0.000 0.947 137 D HN 0.395 nan 8.370 nan 0.000 0.494 138 F N 1.784 121.685 119.950 -0.083 0.000 2.098 138 F HA -0.158 4.390 4.527 0.034 0.000 0.294 138 F C 2.362 178.027 175.800 -0.225 0.000 1.107 138 F CA 1.309 58.978 58.000 -0.551 0.000 1.234 138 F CB -0.494 38.233 39.000 -0.454 0.000 1.002 138 F HN -0.170 nan 8.300 nan 0.000 0.472 139 T N -0.250 114.352 114.554 0.080 0.000 2.803 139 T HA -0.228 4.143 4.350 0.034 0.000 0.269 139 T C 1.335 175.979 174.700 -0.093 0.000 1.052 139 T CA 1.948 64.115 62.100 0.112 0.000 1.136 139 T CB -0.538 68.391 68.868 0.103 0.000 0.864 139 T HN 0.303 nan 8.240 nan 0.000 0.467 140 D N 0.398 120.709 120.400 -0.148 0.000 2.117 140 D HA -0.055 4.606 4.640 0.034 0.000 0.198 140 D C 2.277 178.507 176.300 -0.118 0.000 0.982 140 D CA 1.180 55.102 54.000 -0.130 0.000 0.828 140 D CB -0.076 40.680 40.800 -0.073 0.000 0.967 140 D HN 0.276 nan 8.370 nan 0.000 0.464 141 T N -0.388 114.074 114.554 -0.154 0.000 2.788 141 T HA -0.116 4.255 4.350 0.034 0.000 0.268 141 T C 2.082 176.602 174.700 -0.300 0.000 1.044 141 T CA 0.577 62.567 62.100 -0.183 0.000 1.139 141 T CB -0.276 68.496 68.868 -0.160 0.000 0.867 141 T HN -0.028 nan 8.240 nan 0.000 0.454 142 V N 1.304 120.943 119.914 -0.459 0.000 2.270 142 V HA -0.107 4.034 4.120 0.034 0.000 0.245 142 V C 2.401 178.388 176.094 -0.178 0.000 1.043 142 V CA 1.396 63.464 62.300 -0.386 0.000 1.014 142 V CB -0.559 30.996 31.823 -0.447 0.000 0.645 142 V HN 0.460 nan 8.190 nan 0.000 0.447 143 I N -0.535 119.965 120.570 -0.116 0.000 2.248 143 I HA -0.296 3.895 4.170 0.034 0.000 0.248 143 I C 2.744 178.799 176.117 -0.104 0.000 1.107 143 I CA 1.684 62.935 61.300 -0.082 0.000 1.373 143 I CB -0.357 37.599 38.000 -0.073 0.000 1.055 143 I HN 0.229 nan 8.210 nan 0.000 0.418 144 R N 1.017 121.446 120.500 -0.119 0.000 2.061 144 R HA -0.137 4.224 4.340 0.034 0.000 0.230 144 R C 2.405 178.618 176.300 -0.146 0.000 1.140 144 R CA 1.622 57.652 56.100 -0.116 0.000 0.940 144 R CB -0.248 29.998 30.300 -0.089 0.000 0.839 144 R HN 0.234 nan 8.270 nan 0.000 0.429 145 I N 0.522 121.004 120.570 -0.147 0.000 2.194 145 I HA -0.344 3.846 4.170 0.034 0.000 0.246 145 I C 2.832 178.862 176.117 -0.145 0.000 1.093 145 I CA 1.418 62.630 61.300 -0.146 0.000 1.355 145 I CB -0.306 37.610 38.000 -0.140 0.000 1.046 145 I HN 0.268 nan 8.210 nan 0.000 0.413 146 R N 1.186 121.612 120.500 -0.123 0.000 2.070 146 R HA -0.165 4.195 4.340 0.034 0.000 0.233 146 R C 1.483 177.719 176.300 -0.106 0.000 1.137 146 R CA 1.910 57.955 56.100 -0.092 0.000 0.945 146 R CB -0.194 30.070 30.300 -0.061 0.000 0.845 146 R HN 0.320 nan 8.270 nan 0.000 0.430 147 N N 0.731 119.359 118.700 -0.120 0.000 2.501 147 N HA -0.073 4.688 4.740 0.034 0.000 0.195 147 N C 0.985 176.382 175.510 -0.188 0.000 1.213 147 N CA 0.654 53.630 53.050 -0.124 0.000 0.864 147 N CB 0.192 38.618 38.487 -0.103 0.000 0.999 147 N HN 0.499 nan 8.380 nan 0.000 0.454 148 R N -1.324 119.005 120.500 -0.285 0.000 2.225 148 R HA 0.215 4.576 4.340 0.034 0.000 0.194 148 R C 0.104 175.999 176.300 -0.674 0.000 0.949 148 R CA 0.301 56.092 56.100 -0.514 0.000 1.088 148 R CB 0.043 29.935 30.300 -0.680 0.000 1.106 148 R HN 0.071 nan 8.270 nan 0.000 0.566 149 H N 1.478 120.383 119.070 -0.277 0.000 2.474 149 H HA 0.316 4.892 4.556 0.034 0.000 0.250 149 H C -0.145 175.101 175.328 -0.136 0.000 1.307 149 H CA -0.686 55.148 56.048 -0.355 0.000 1.058 149 H CB 0.358 29.841 29.762 -0.465 0.000 1.693 149 H HN 0.254 nan 8.280 nan 0.000 0.552 150 N N 0.415 119.116 118.700 0.003 0.000 2.635 150 N HA -0.095 4.666 4.740 0.034 0.000 0.191 150 N C 0.264 175.850 175.510 0.126 0.000 1.155 150 N CA 0.685 53.769 53.050 0.057 0.000 0.927 150 N CB 0.398 38.903 38.487 0.029 0.000 0.976 150 N HN 0.380 nan 8.380 nan 0.000 0.448 151 D N -0.943 119.561 120.400 0.173 0.000 2.433 151 D HA 0.111 4.772 4.640 0.034 0.000 0.211 151 D C 1.727 178.266 176.300 0.398 0.000 1.114 151 D CA -0.081 54.075 54.000 0.261 0.000 0.837 151 D CB 0.560 41.520 40.800 0.267 0.000 0.984 151 D HN -0.111 nan 8.370 nan 0.000 0.505 152 V N 0.764 120.944 119.914 0.442 0.000 2.332 152 V HA -0.230 3.911 4.120 0.034 0.000 0.248 152 V C 2.328 178.723 176.094 0.502 0.000 1.055 152 V CA 1.283 63.921 62.300 0.564 0.000 1.038 152 V CB -0.263 31.900 31.823 0.566 0.000 0.651 152 V HN 0.274 nan 8.190 nan 0.000 0.450 153 I N 0.581 121.406 120.570 0.425 0.000 2.142 153 I HA -0.140 4.051 4.170 0.034 0.000 0.240 153 I C 0.060 176.371 176.117 0.323 0.000 1.078 153 I CA 1.689 63.242 61.300 0.421 0.000 1.343 153 I CB -1.500 36.583 38.000 0.138 0.000 1.046 153 I HN 0.374 nan 8.210 nan 0.000 0.405 154 P HA -0.086 nan 4.420 nan 0.000 0.223 154 P C 1.443 178.971 177.300 0.380 0.000 1.151 154 P CA 1.415 64.705 63.100 0.316 0.000 0.787 154 P CB -0.170 31.787 31.700 0.428 0.000 0.788 155 T N -0.259 114.496 114.554 0.335 0.000 2.851 155 T HA -0.065 4.306 4.350 0.034 0.000 0.262 155 T C 1.806 176.614 174.700 0.180 0.000 1.043 155 T CA 1.267 63.520 62.100 0.255 0.000 1.140 155 T CB -0.575 68.447 68.868 0.256 0.000 0.872 155 T HN 0.015 nan 8.240 nan 0.000 0.446 156 M N 2.268 121.992 119.600 0.207 0.000 2.117 156 M HA 0.106 4.607 4.480 0.034 0.000 0.262 156 M C 2.294 178.712 176.300 0.197 0.000 1.065 156 M CA 1.489 56.847 55.300 0.098 0.000 1.114 156 M CB -0.824 31.788 32.600 0.021 0.000 1.361 156 M HN 0.185 nan 8.290 nan 0.000 0.408 157 A N -0.751 122.260 122.820 0.319 0.000 1.978 157 A HA -0.226 4.114 4.320 0.034 0.000 0.220 157 A C 2.092 179.843 177.584 0.279 0.000 1.170 157 A CA 1.993 54.178 52.037 0.248 0.000 0.636 157 A CB -0.879 17.943 19.000 -0.297 0.000 0.810 157 A HN 0.643 nan 8.150 nan 0.000 0.448 158 Q N -0.104 119.890 119.800 0.322 0.000 2.119 158 Q HA -0.001 4.360 4.340 0.034 0.000 0.201 158 Q C 1.972 178.075 176.000 0.171 0.000 0.972 158 Q CA 1.954 57.914 55.803 0.262 0.000 0.847 158 Q CB -1.027 27.826 28.738 0.192 0.000 0.903 158 Q HN 0.487 nan 8.270 nan 0.000 0.433 159 G N -0.380 108.494 108.800 0.124 0.000 2.440 159 G HA2 -0.224 3.756 3.960 0.034 0.000 0.218 159 G HA3 -0.224 3.756 3.960 0.034 0.000 0.218 159 G C 1.415 176.396 174.900 0.134 0.000 1.154 159 G CA 1.204 46.345 45.100 0.069 0.000 0.767 159 G HN 0.317 nan 8.290 nan 0.000 0.552 160 V N 1.089 121.111 119.914 0.181 0.000 2.407 160 V HA -0.155 3.985 4.120 0.034 0.000 0.248 160 V C 2.757 179.025 176.094 0.291 0.000 1.055 160 V CA 1.475 63.941 62.300 0.278 0.000 1.049 160 V CB -0.406 31.623 31.823 0.342 0.000 0.662 160 V HN 0.397 nan 8.190 nan 0.000 0.455 161 I N -0.015 120.697 120.570 0.237 0.000 2.179 161 I HA -0.249 3.942 4.170 0.034 0.000 0.242 161 I C 2.582 178.789 176.117 0.150 0.000 1.088 161 I CA 1.710 63.117 61.300 0.179 0.000 1.357 161 I CB -0.379 37.720 38.000 0.164 0.000 1.051 161 I HN 0.331 nan 8.210 nan 0.000 0.409 162 E N -0.107 120.187 120.200 0.158 0.000 2.085 162 E HA -0.284 4.086 4.350 0.034 0.000 0.194 162 E C 2.036 178.779 176.600 0.240 0.000 0.994 162 E CA 1.538 58.024 56.400 0.143 0.000 0.801 162 E CB -0.238 29.538 29.700 0.127 0.000 0.743 162 E HN 0.458 nan 8.360 nan 0.000 0.453 163 Y N 1.797 122.194 120.300 0.163 0.000 2.114 163 Y HA -0.209 4.362 4.550 0.034 0.000 0.284 163 Y C 1.799 177.865 175.900 0.276 0.000 1.143 163 Y CA 1.633 59.892 58.100 0.266 0.000 1.135 163 Y CB -0.096 38.440 38.460 0.127 0.000 0.980 163 Y HN -0.188 nan 8.280 nan 0.000 0.499 164 K N 0.086 120.500 120.400 0.023 0.000 2.103 164 K HA -0.205 4.136 4.320 0.034 0.000 0.207 164 K C 2.034 178.588 176.600 -0.076 0.000 1.048 164 K CA 1.866 58.093 56.287 -0.099 0.000 0.930 164 K CB -0.181 32.316 32.500 -0.005 0.000 0.716 164 K HN 0.501 nan 8.250 nan 0.000 0.444 165 E N -0.040 120.138 120.200 -0.036 0.000 2.072 165 E HA -0.092 4.279 4.350 0.034 0.000 0.191 165 E C 1.654 178.136 176.600 -0.196 0.000 0.985 165 E CA 1.005 57.354 56.400 -0.084 0.000 0.801 165 E CB 0.116 29.785 29.700 -0.051 0.000 0.750 165 E HN 0.071 nan 8.360 nan 0.000 0.452 166 S N -0.715 114.773 115.700 -0.354 0.000 2.535 166 S HA 0.173 4.664 4.470 0.034 0.000 0.214 166 S C -0.355 173.595 174.600 -1.083 0.000 0.980 166 S CA 0.031 57.766 58.200 -0.775 0.000 0.907 166 S CB 0.298 62.873 63.200 -1.042 0.000 0.790 166 S HN 0.040 nan 8.310 nan 0.000 0.510 171 P HA 0.023 nan 4.420 nan 0.000 0.226 171 P C 1.378 178.705 177.300 0.044 0.000 1.161 171 P CA 0.202 63.331 63.100 0.049 0.000 0.804 171 P CB 0.613 32.335 31.700 0.037 0.000 0.829 172 V N 1.444 121.377 119.914 0.033 0.000 2.244 172 V HA -0.193 3.948 4.120 0.034 0.000 0.244 172 V C 2.788 178.898 176.094 0.025 0.000 1.042 172 V CA 2.904 65.214 62.300 0.018 0.000 1.006 172 V CB -2.108 29.719 31.823 0.006 0.000 0.641 172 V HN 0.277 nan 8.190 nan 0.000 0.446 173 T N -3.055 111.526 114.554 0.044 0.000 3.035 173 T HA -0.097 4.274 4.350 0.034 0.000 0.268 173 T C 1.846 176.602 174.700 0.094 0.000 1.109 173 T CA 1.374 63.508 62.100 0.057 0.000 1.119 173 T CB -0.232 68.674 68.868 0.063 0.000 0.900 173 T HN 0.323 nan 8.240 nan 0.000 0.503 174 S N 1.753 117.521 115.700 0.114 0.000 2.453 174 S HA -0.061 4.429 4.470 0.034 0.000 0.231 174 S C 2.177 176.849 174.600 0.120 0.000 1.005 174 S CA 0.682 58.969 58.200 0.144 0.000 0.949 174 S CB -0.269 63.016 63.200 0.141 0.000 0.774 174 S HN 0.689 nan 8.310 nan 0.000 0.510 175 Q N 1.131 120.979 119.800 0.080 0.000 2.119 175 Q HA -0.048 4.312 4.340 0.034 0.000 0.201 175 Q C 1.571 177.610 176.000 0.064 0.000 0.972 175 Q CA 0.991 56.832 55.803 0.063 0.000 0.847 175 Q CB -0.291 28.458 28.738 0.019 0.000 0.903 175 Q HN 0.396 nan 8.270 nan 0.000 0.433 176 N N 0.429 119.157 118.700 0.048 0.000 2.188 176 N HA -0.104 4.656 4.740 0.034 0.000 0.184 176 N C 1.868 177.480 175.510 0.170 0.000 1.018 176 N CA 0.949 54.036 53.050 0.062 0.000 0.858 176 N CB -0.285 38.265 38.487 0.106 0.000 0.989 176 N HN 0.041 nan 8.380 nan 0.000 0.426 177 V N 1.046 121.041 119.914 0.135 0.000 2.295 177 V HA -0.229 3.911 4.120 0.034 0.000 0.246 177 V C 2.476 178.668 176.094 0.164 0.000 1.049 177 V CA 1.576 63.954 62.300 0.130 0.000 1.024 177 V CB -0.630 31.259 31.823 0.110 0.000 0.648 177 V HN 0.259 nan 8.190 nan 0.000 0.447 178 Q N -0.338 119.578 119.800 0.193 0.000 2.061 178 Q HA -0.267 4.093 4.340 0.034 0.000 0.204 178 Q C 2.092 178.209 176.000 0.194 0.000 0.984 178 Q CA 2.370 58.324 55.803 0.252 0.000 0.846 178 Q CB -0.673 28.198 28.738 0.223 0.000 0.902 178 Q HN 0.722 nan 8.270 nan 0.000 0.421 179 Y N -0.188 120.121 120.300 0.016 0.000 2.114 179 Y HA -0.250 4.321 4.550 0.034 0.000 0.284 179 Y C 1.932 177.806 175.900 -0.043 0.000 1.143 179 Y CA 2.034 60.084 58.100 -0.082 0.000 1.135 179 Y CB -0.734 37.583 38.460 -0.239 0.000 0.980 179 Y HN 0.296 nan 8.280 nan 0.000 0.499 180 F N 0.252 120.180 119.950 -0.037 0.000 2.095 180 F HA -0.259 4.289 4.527 0.035 0.000 0.298 180 F C 1.916 177.585 175.800 -0.218 0.000 1.104 180 F CA 1.983 59.947 58.000 -0.060 0.000 1.232 180 F CB -0.633 38.405 39.000 0.065 0.000 0.987 180 F HN 0.068 nan 8.300 nan 0.000 0.475 181 L N -0.077 120.933 121.223 -0.355 0.000 2.093 181 L HA -0.189 4.171 4.340 0.034 0.000 0.208 181 L C 2.172 178.701 176.870 -0.570 0.000 1.085 181 L CA 1.193 55.572 54.840 -0.770 0.000 0.755 181 L CB -0.829 40.504 42.059 -1.210 0.000 0.904 181 L HN 0.114 nan 8.230 nan 0.000 0.435 182 D N 0.172 120.428 120.400 -0.241 0.000 2.104 182 D HA -0.171 4.490 4.640 0.034 0.000 0.194 182 D C 2.345 178.515 176.300 -0.216 0.000 0.994 182 D CA 1.264 55.233 54.000 -0.051 0.000 0.830 182 D CB -0.025 40.769 40.800 -0.009 0.000 0.959 182 D HN 0.258 nan 8.370 nan 0.000 0.452 183 R N -0.500 119.772 120.500 -0.380 0.000 2.062 183 R HA -0.067 4.293 4.340 0.034 0.000 0.231 183 R C 2.322 178.379 176.300 -0.405 0.000 1.136 183 R CA 0.705 56.574 56.100 -0.385 0.000 0.948 183 R CB -0.572 29.457 30.300 -0.452 0.000 0.845 183 R HN 0.143 nan 8.270 nan 0.000 0.430 184 F N 0.554 120.009 119.950 -0.826 0.000 2.065 184 F HA -0.301 4.246 4.527 0.034 0.000 0.298 184 F C 1.768 177.273 175.800 -0.490 0.000 1.112 184 F CA 1.605 59.096 58.000 -0.849 0.000 1.212 184 F CB -0.281 37.814 39.000 -1.509 0.000 0.975 184 F HN -0.023 nan 8.300 nan 0.000 0.476 185 Y N -0.781 119.310 120.300 -0.347 0.000 2.314 185 Y HA -0.177 4.394 4.550 0.035 0.000 0.293 185 Y C 2.376 178.039 175.900 -0.396 0.000 1.129 185 Y CA 1.430 59.329 58.100 -0.334 0.000 1.201 185 Y CB -0.992 37.360 38.460 -0.180 0.000 0.999 185 Y HN 0.210 nan 8.280 nan 0.000 0.541 186 M N -0.487 118.997 119.600 -0.193 0.000 2.099 186 M HA -0.163 4.337 4.480 0.034 0.000 0.262 186 M C 2.579 178.720 176.300 -0.263 0.000 1.067 186 M CA 1.888 57.047 55.300 -0.234 0.000 1.124 186 M CB -0.744 31.770 32.600 -0.144 0.000 1.353 186 M HN 0.111 nan 8.290 nan 0.000 0.410 187 S N -0.214 115.335 115.700 -0.251 0.000 2.380 187 S HA -0.273 4.218 4.470 0.034 0.000 0.229 187 S C 2.147 176.595 174.600 -0.252 0.000 1.043 187 S CA 2.046 60.116 58.200 -0.216 0.000 1.038 187 S CB -0.478 62.586 63.200 -0.226 0.000 0.872 187 S HN 0.605 nan 8.310 nan 0.000 0.456 188 R N 1.058 121.339 120.500 -0.366 0.000 2.081 188 R HA 0.111 4.472 4.340 0.034 0.000 0.235 188 R C 2.138 178.289 176.300 -0.249 0.000 1.131 188 R CA 1.946 57.867 56.100 -0.298 0.000 0.960 188 R CB -1.080 29.019 30.300 -0.336 0.000 0.856 188 R HN 0.600 nan 8.270 nan 0.000 0.436 189 I N 0.844 121.197 120.570 -0.362 0.000 2.163 189 I HA -0.341 3.850 4.170 0.034 0.000 0.243 189 I C 2.448 178.265 176.117 -0.499 0.000 1.085 189 I CA 1.891 62.894 61.300 -0.495 0.000 1.347 189 I CB -0.521 36.990 38.000 -0.816 0.000 1.044 189 I HN 0.440 nan 8.210 nan 0.000 0.408 190 S N 1.138 116.556 115.700 -0.471 0.000 2.368 190 S HA -0.154 4.336 4.470 0.034 0.000 0.225 190 S C 2.030 176.646 174.600 0.028 0.000 1.030 190 S CA 1.122 59.246 58.200 -0.126 0.000 0.999 190 S CB -0.739 62.511 63.200 0.084 0.000 0.844 190 S HN 0.423 nan 8.310 nan 0.000 0.459 191 I N 0.917 121.464 120.570 -0.038 0.000 2.286 191 I HA -0.055 4.136 4.170 0.034 0.000 0.245 191 I C 3.066 179.180 176.117 -0.005 0.000 1.104 191 I CA 1.211 62.503 61.300 -0.014 0.000 1.397 191 I CB -0.274 37.687 38.000 -0.065 0.000 1.072 191 I HN 0.257 nan 8.210 nan 0.000 0.417 192 R N 0.818 121.299 120.500 -0.031 0.000 2.081 192 R HA -0.197 4.164 4.340 0.034 0.000 0.235 192 R C 2.210 178.540 176.300 0.050 0.000 1.131 192 R CA 1.658 57.759 56.100 0.001 0.000 0.960 192 R CB -0.496 29.804 30.300 -0.001 0.000 0.856 192 R HN 0.152 nan 8.270 nan 0.000 0.436 193 M N -0.006 119.632 119.600 0.064 0.000 2.088 193 M HA -0.171 4.329 4.480 0.034 0.000 0.256 193 M C 1.658 178.050 176.300 0.153 0.000 1.071 193 M CA 1.813 57.170 55.300 0.094 0.000 1.097 193 M CB -0.348 32.333 32.600 0.134 0.000 1.315 193 M HN 0.241 nan 8.290 nan 0.000 0.406 194 L N -1.125 120.240 121.223 0.237 0.000 2.056 194 L HA -0.198 4.163 4.340 0.034 0.000 0.207 194 L C 2.372 179.352 176.870 0.183 0.000 1.078 194 L CA 1.044 56.060 54.840 0.295 0.000 0.749 194 L CB -0.863 41.352 42.059 0.261 0.000 0.901 194 L HN 0.374 nan 8.230 nan 0.000 0.433 195 L N -0.367 120.914 121.223 0.096 0.000 2.056 195 L HA -0.180 4.181 4.340 0.034 0.000 0.207 195 L C 2.419 179.336 176.870 0.078 0.000 1.078 195 L CA 0.994 55.864 54.840 0.050 0.000 0.749 195 L CB -0.652 41.398 42.059 -0.014 0.000 0.901 195 L HN 0.329 nan 8.230 nan 0.000 0.433 196 N N -0.377 118.364 118.700 0.067 0.000 2.084 196 N HA -0.180 4.580 4.740 0.034 0.000 0.190 196 N C 1.925 177.469 175.510 0.057 0.000 1.030 196 N CA 1.079 54.158 53.050 0.048 0.000 0.849 196 N CB -0.253 38.257 38.487 0.038 0.000 1.012 196 N HN 0.299 nan 8.380 nan 0.000 0.423 197 Q N 0.110 119.968 119.800 0.097 0.000 2.020 197 Q HA -0.166 4.195 4.340 0.034 0.000 0.202 197 Q C 1.989 178.058 176.000 0.115 0.000 0.982 197 Q CA 1.411 57.279 55.803 0.109 0.000 0.838 197 Q CB -0.783 28.087 28.738 0.220 0.000 0.899 197 Q HN 0.614 nan 8.270 nan 0.000 0.423 198 H N 0.230 119.374 119.070 0.123 0.000 2.387 198 H HA -0.006 4.571 4.556 0.034 0.000 0.299 198 H C 2.007 177.454 175.328 0.199 0.000 1.090 198 H CA 1.844 58.040 56.048 0.247 0.000 1.332 198 H CB 0.260 30.148 29.762 0.210 0.000 1.386 198 H HN 0.080 nan 8.280 nan 0.000 0.516 199 S N -0.474 115.318 115.700 0.153 0.000 2.436 199 S HA -0.018 4.473 4.470 0.034 0.000 0.228 199 S C 2.102 176.679 174.600 -0.038 0.000 1.014 199 S CA 0.776 59.007 58.200 0.050 0.000 0.950 199 S CB 0.032 63.250 63.200 0.030 0.000 0.784 199 S HN 0.331 nan 8.310 nan 0.000 0.504 200 L N 0.698 121.884 121.223 -0.062 0.000 2.095 200 L HA 0.074 4.435 4.340 0.034 0.000 0.204 200 L C 2.064 178.813 176.870 -0.202 0.000 1.080 200 L CA 0.842 55.617 54.840 -0.108 0.000 0.759 200 L CB -0.357 41.653 42.059 -0.083 0.000 0.914 200 L HN 0.264 nan 8.230 nan 0.000 0.439 201 L N -1.470 119.541 121.223 -0.354 0.000 2.109 201 L HA -0.113 4.248 4.340 0.034 0.000 0.207 201 L C 1.322 177.690 176.870 -0.838 0.000 1.086 201 L CA 1.195 55.611 54.840 -0.707 0.000 0.760 201 L CB -0.072 41.299 42.059 -1.145 0.000 0.910 201 L HN 0.203 nan 8.230 nan 0.000 0.437 202 F N -1.070 118.768 119.950 -0.186 0.000 2.683 202 F HA 0.362 4.910 4.527 0.035 0.000 0.306 202 F C 1.162 176.862 175.800 -0.167 0.000 1.102 202 F CA -0.588 57.290 58.000 -0.203 0.000 1.244 202 F CB -0.255 38.534 39.000 -0.353 0.000 1.029 202 F HN -0.158 nan 8.300 nan 0.000 0.545 216 I N 3.636 124.239 120.570 0.055 0.000 2.442 216 I HA 0.220 4.411 4.170 0.034 0.000 0.279 216 I C 1.458 177.593 176.117 0.030 0.000 1.081 216 I CA 0.624 61.939 61.300 0.025 0.000 1.197 216 I CB 0.025 38.034 38.000 0.016 0.000 1.394 216 I HN 0.965 nan 8.210 nan 0.000 0.488 217 G N 5.484 114.286 108.800 0.003 0.000 2.596 217 G HA2 -0.368 3.612 3.960 0.034 0.000 0.304 217 G HA3 -0.368 3.612 3.960 0.034 0.000 0.304 217 G C 0.847 175.766 174.900 0.032 0.000 1.189 217 G CA 0.771 45.862 45.100 -0.014 0.000 0.986 217 G HN 0.645 nan 8.290 nan 0.000 0.548 218 S N -0.016 115.688 115.700 0.007 0.000 2.593 218 S HA 0.465 4.955 4.470 0.034 0.000 0.217 218 S C 1.016 175.623 174.600 0.012 0.000 0.966 218 S CA 0.667 58.873 58.200 0.010 0.000 0.914 218 S CB 0.013 63.183 63.200 -0.050 0.000 0.776 218 S HN 0.678 nan 8.310 nan 0.000 0.523 219 I N 3.171 123.730 120.570 -0.019 0.000 2.395 219 I HA 0.277 4.467 4.170 0.034 0.000 0.289 219 I C 0.085 176.119 176.117 -0.138 0.000 1.023 219 I CA -0.462 60.782 61.300 -0.094 0.000 1.350 219 I CB 0.630 38.566 38.000 -0.106 0.000 1.409 219 I HN 0.094 nan 8.210 nan 0.000 0.507 220 N N 8.586 127.135 118.700 -0.251 0.000 2.444 220 N HA 0.326 5.087 4.740 0.034 0.000 0.262 220 N C -2.111 173.272 175.510 -0.212 0.000 0.974 220 N CA -2.425 50.352 53.050 -0.453 0.000 0.933 220 N CB 1.777 39.923 38.487 -0.568 0.000 1.137 220 N HN 0.169 nan 8.380 nan 0.000 0.498 221 P HA 0.032 nan 4.420 nan 0.000 0.226 221 P C -0.536 176.718 177.300 -0.076 0.000 1.153 221 P CA 0.985 64.028 63.100 -0.095 0.000 0.777 221 P CB 0.279 31.934 31.700 -0.075 0.000 0.794 222 N N -1.060 117.581 118.700 -0.098 0.000 2.696 222 N HA 0.073 4.834 4.740 0.034 0.000 0.308 222 N C -0.867 174.606 175.510 -0.062 0.000 1.915 222 N CA -0.316 52.695 53.050 -0.066 0.000 0.906 222 N CB 0.055 38.508 38.487 -0.057 0.000 1.284 222 N HN 0.023 nan 8.380 nan 0.000 0.488 223 C N 1.783 121.056 119.300 -0.044 0.000 2.657 223 C HA 0.128 4.609 4.460 0.034 0.000 0.404 223 C C 0.896 175.886 174.990 -0.001 0.000 1.369 223 C CA -0.454 58.556 59.018 -0.013 0.000 1.665 223 C CB -1.303 26.465 27.740 0.046 0.000 2.453 223 C HN 0.405 nan 8.230 nan 0.000 0.599 224 N N 4.966 123.670 118.700 0.006 0.000 2.402 224 N HA 0.074 4.834 4.740 0.034 0.000 0.259 224 N C 0.890 176.413 175.510 0.023 0.000 1.167 224 N CA 0.101 53.157 53.050 0.010 0.000 0.949 224 N CB 1.210 39.706 38.487 0.015 0.000 1.212 224 N HN 0.656 nan 8.380 nan 0.000 0.493 225 V N 4.331 124.250 119.914 0.008 0.000 2.307 225 V HA -0.214 3.927 4.120 0.034 0.000 0.245 225 V C 2.155 178.265 176.094 0.027 0.000 1.045 225 V CA 1.178 63.482 62.300 0.007 0.000 1.024 225 V CB -0.319 31.488 31.823 -0.028 0.000 0.651 225 V HN 0.540 nan 8.190 nan 0.000 0.449 226 L N 0.073 121.307 121.223 0.019 0.000 2.093 226 L HA -0.151 4.210 4.340 0.034 0.000 0.208 226 L C 2.528 179.433 176.870 0.057 0.000 1.085 226 L CA 2.021 56.879 54.840 0.030 0.000 0.755 226 L CB -0.723 41.339 42.059 0.006 0.000 0.904 226 L HN 0.473 nan 8.230 nan 0.000 0.435 227 E N -0.198 120.033 120.200 0.051 0.000 2.038 227 E HA -0.226 4.145 4.350 0.034 0.000 0.195 227 E C 2.156 178.819 176.600 0.104 0.000 1.000 227 E CA 2.045 58.484 56.400 0.065 0.000 0.803 227 E CB -0.055 29.674 29.700 0.048 0.000 0.750 227 E HN 0.261 nan 8.360 nan 0.000 0.448 228 V N 1.458 121.440 119.914 0.115 0.000 2.287 228 V HA -0.287 3.854 4.120 0.034 0.000 0.248 228 V C 2.535 178.756 176.094 0.211 0.000 1.053 228 V CA 1.938 64.343 62.300 0.175 0.000 1.027 228 V CB -0.495 31.425 31.823 0.161 0.000 0.646 228 V HN 0.348 nan 8.190 nan 0.000 0.447 229 I N -0.370 120.306 120.570 0.177 0.000 2.151 229 I HA -0.316 3.875 4.170 0.034 0.000 0.243 229 I C 2.574 178.882 176.117 0.318 0.000 1.080 229 I CA 1.852 63.304 61.300 0.254 0.000 1.339 229 I CB -0.410 37.702 38.000 0.186 0.000 1.039 229 I HN 0.284 nan 8.210 nan 0.000 0.409 230 K N 0.006 120.527 120.400 0.202 0.000 2.148 230 K HA -0.222 4.118 4.320 0.034 0.000 0.204 230 K C 1.761 178.472 176.600 0.185 0.000 1.050 230 K CA 1.616 58.003 56.287 0.168 0.000 0.942 230 K CB -0.209 32.352 32.500 0.100 0.000 0.724 230 K HN 0.246 nan 8.250 nan 0.000 0.446 231 D N 0.204 120.723 120.400 0.197 0.000 2.097 231 D HA -0.094 4.567 4.640 0.034 0.000 0.197 231 D C 1.956 178.434 176.300 0.297 0.000 0.984 231 D CA 1.425 55.558 54.000 0.222 0.000 0.826 231 D CB -0.304 40.643 40.800 0.244 0.000 0.973 231 D HN 0.194 nan 8.370 nan 0.000 0.460 232 G N -0.825 108.148 108.800 0.289 0.000 2.440 232 G HA2 -0.335 3.646 3.960 0.034 0.000 0.218 232 G HA3 -0.335 3.646 3.960 0.034 0.000 0.218 232 G C 1.646 176.659 174.900 0.187 0.000 1.154 232 G CA 1.116 46.313 45.100 0.162 0.000 0.767 232 G HN 0.417 nan 8.290 nan 0.000 0.552 233 Y N 1.516 121.687 120.300 -0.215 0.000 2.145 233 Y HA -0.096 4.476 4.550 0.038 0.000 0.286 233 Y C 2.800 178.504 175.900 -0.328 0.000 1.145 233 Y CA 2.130 59.709 58.100 -0.869 0.000 1.148 233 Y CB -0.011 37.889 38.460 -0.933 0.000 0.981 233 Y HN 0.178 nan 8.280 nan 0.000 0.507 234 E N 0.242 120.314 120.200 -0.214 0.000 2.106 234 E HA -0.176 4.195 4.350 0.034 0.000 0.192 234 E C 1.826 178.335 176.600 -0.151 0.000 0.984 234 E CA 1.078 57.349 56.400 -0.216 0.000 0.806 234 E CB -0.402 29.291 29.700 -0.011 0.000 0.750 234 E HN 0.575 nan 8.360 nan 0.000 0.458 235 N N 1.011 119.708 118.700 -0.004 0.000 2.142 235 N HA -0.083 4.678 4.740 0.034 0.000 0.186 235 N C 1.786 177.453 175.510 0.262 0.000 1.023 235 N CA 1.291 54.400 53.050 0.099 0.000 0.852 235 N CB -0.321 38.198 38.487 0.054 0.000 0.998 235 N HN 0.124 nan 8.380 nan 0.000 0.424 236 A N 1.404 124.398 122.820 0.290 0.000 1.902 236 A HA -0.144 4.196 4.320 0.034 0.000 0.217 236 A C 2.260 179.786 177.584 -0.097 0.000 1.181 236 A CA 1.335 53.435 52.037 0.106 0.000 0.623 236 A CB -0.523 18.461 19.000 -0.027 0.000 0.818 236 A HN 0.245 nan 8.150 nan 0.000 0.443 237 R N -0.487 119.812 120.500 -0.335 0.000 2.096 237 R HA -0.164 4.196 4.340 0.034 0.000 0.235 237 R C 2.407 178.618 176.300 -0.147 0.000 1.127 237 R CA 1.691 57.572 56.100 -0.365 0.000 0.968 237 R CB -0.254 29.634 30.300 -0.687 0.000 0.861 237 R HN 0.562 nan 8.270 nan 0.000 0.440 238 R N 0.487 120.932 120.500 -0.091 0.000 2.073 238 R HA -0.102 4.259 4.340 0.034 0.000 0.234 238 R C 2.269 178.582 176.300 0.022 0.000 1.134 238 R CA 1.591 57.678 56.100 -0.022 0.000 0.952 238 R CB -0.360 29.939 30.300 -0.002 0.000 0.850 238 R HN 0.253 nan 8.270 nan 0.000 0.433 239 L N -0.147 121.108 121.223 0.054 0.000 2.046 239 L HA -0.251 4.110 4.340 0.034 0.000 0.208 239 L C 2.850 179.770 176.870 0.083 0.000 1.077 239 L CA 1.237 56.123 54.840 0.075 0.000 0.747 239 L CB -0.626 41.493 42.059 0.100 0.000 0.896 239 L HN 0.463 nan 8.230 nan 0.000 0.432 240 C N 0.334 119.679 119.300 0.075 0.000 2.432 240 C HA -0.193 4.287 4.460 0.034 0.000 0.277 240 C C 2.526 177.616 174.990 0.166 0.000 1.249 240 C CA 1.174 60.291 59.018 0.166 0.000 1.725 240 C CB -0.728 27.057 27.740 0.074 0.000 2.028 240 C HN 0.534 nan 8.230 nan 0.000 0.477 241 D N 0.369 120.807 120.400 0.064 0.000 2.123 241 D HA -0.107 4.554 4.640 0.034 0.000 0.196 241 D C 2.107 178.434 176.300 0.045 0.000 0.992 241 D CA 1.233 55.259 54.000 0.044 0.000 0.833 241 D CB -0.471 40.335 40.800 0.010 0.000 0.954 241 D HN 0.523 nan 8.370 nan 0.000 0.455 242 L N -0.729 120.523 121.223 0.048 0.000 2.046 242 L HA -0.202 4.159 4.340 0.034 0.000 0.208 242 L C 2.376 179.254 176.870 0.013 0.000 1.077 242 L CA 1.057 55.917 54.840 0.033 0.000 0.747 242 L CB -0.290 41.797 42.059 0.047 0.000 0.896 242 L HN 0.081 nan 8.230 nan 0.000 0.432 243 Y N -1.462 118.761 120.300 -0.129 0.000 2.301 243 Y HA -0.127 4.443 4.550 0.034 0.000 0.295 243 Y C 1.794 177.444 175.900 -0.417 0.000 1.119 243 Y CA 1.165 59.073 58.100 -0.320 0.000 1.162 243 Y CB 0.174 38.347 38.460 -0.478 0.000 1.046 243 Y HN 0.025 nan 8.280 nan 0.000 0.538 244 Y N -0.521 119.813 120.300 0.058 0.000 2.449 244 Y HA 0.208 4.781 4.550 0.039 0.000 0.254 244 Y C 0.693 176.549 175.900 -0.074 0.000 1.140 244 Y CA -0.185 57.896 58.100 -0.031 0.000 1.272 244 Y CB 0.395 38.836 38.460 -0.032 0.000 1.114 244 Y HN -0.050 nan 8.280 nan 0.000 0.525 245 I N -0.157 120.448 120.570 0.057 0.000 5.684 245 I HA -0.364 3.827 4.170 0.034 0.000 0.129 245 I C -0.166 175.966 176.117 0.025 0.000 1.816 245 I CA 0.598 61.913 61.300 0.024 0.000 2.039 245 I CB -2.298 35.707 38.000 0.008 0.000 3.376 245 I HN 0.471 nan 8.210 nan 0.000 0.170 246 N N 0.299 119.005 118.700 0.010 0.000 3.355 246 N HA 0.631 5.392 4.740 0.034 0.000 0.238 246 N C -1.225 174.224 175.510 -0.102 0.000 1.466 246 N CA 0.536 53.554 53.050 -0.052 0.000 0.882 246 N CB 1.889 40.311 38.487 -0.108 0.000 1.406 246 N HN 0.225 nan 8.380 nan 0.000 0.500 247 S N -0.295 115.337 115.700 -0.113 0.000 2.552 247 S HA 0.691 5.181 4.470 0.034 0.000 0.272 247 S C -3.190 171.397 174.600 -0.022 0.000 1.150 247 S CA -0.905 57.239 58.200 -0.093 0.000 0.849 247 S CB 1.924 65.095 63.200 -0.048 0.000 1.113 247 S HN 0.343 nan 8.310 nan 0.000 0.458 248 P HA 0.431 nan 4.420 nan 0.000 0.277 248 P C -0.479 176.924 177.300 0.171 0.000 1.240 248 P CA -0.385 62.774 63.100 0.098 0.000 0.798 248 P CB 0.429 32.191 31.700 0.102 0.000 0.979 249 E N 0.623 120.896 120.200 0.122 0.000 2.342 249 E HA 0.262 4.632 4.350 0.034 0.000 0.257 249 E C -0.345 176.221 176.600 -0.057 0.000 1.150 249 E CA -0.575 55.877 56.400 0.086 0.000 0.926 249 E CB 0.478 30.194 29.700 0.027 0.000 1.074 249 E HN 0.270 nan 8.360 nan 0.000 0.449 250 L N 0.601 121.601 121.223 -0.372 0.000 2.317 250 L HA 0.275 4.636 4.340 0.034 0.000 0.281 250 L C -0.586 176.140 176.870 -0.240 0.000 1.024 250 L CA -0.061 54.473 54.840 -0.509 0.000 0.810 250 L CB 1.162 42.505 42.059 -1.194 0.000 1.240 250 L HN 0.359 nan 8.230 nan 0.000 0.427 251 E N 5.736 125.863 120.200 -0.122 0.000 2.185 251 E HA 0.427 4.797 4.350 0.034 0.000 0.261 251 E C -1.325 175.245 176.600 -0.049 0.000 0.879 251 E CA -0.436 55.922 56.400 -0.070 0.000 0.756 251 E CB 2.104 31.787 29.700 -0.028 0.000 1.152 251 E HN 0.537 nan 8.360 nan 0.000 0.416 252 L N 3.034 124.220 121.223 -0.062 0.000 2.356 252 L HA 0.455 4.816 4.340 0.034 0.000 0.277 252 L C -0.776 176.046 176.870 -0.079 0.000 0.996 252 L CA -0.440 54.367 54.840 -0.056 0.000 0.822 252 L CB 1.647 43.672 42.059 -0.057 0.000 1.256 252 L HN 0.608 nan 8.230 nan 0.000 0.413 253 E N 4.057 124.179 120.200 -0.129 0.000 2.266 253 E HA 0.431 4.802 4.350 0.034 0.000 0.268 253 E C -1.547 174.823 176.600 -0.382 0.000 0.879 253 E CA -0.563 55.706 56.400 -0.219 0.000 0.762 253 E CB 2.163 31.747 29.700 -0.192 0.000 1.199 253 E HN 0.674 nan 8.360 nan 0.000 0.422 254 E N 3.763 123.770 120.200 -0.321 0.000 2.340 254 E HA 0.529 4.900 4.350 0.034 0.000 0.273 254 E C -1.735 174.743 176.600 -0.203 0.000 0.891 254 E CA -1.036 55.191 56.400 -0.288 0.000 0.757 254 E CB 1.884 31.496 29.700 -0.146 0.000 1.231 254 E HN 0.295 nan 8.360 nan 0.000 0.439 255 L N 2.839 123.988 121.223 -0.125 0.000 2.446 255 L HA 0.432 4.793 4.340 0.034 0.000 0.268 255 L C -1.678 175.192 176.870 0.001 0.000 0.975 255 L CA -0.499 54.332 54.840 -0.015 0.000 0.848 255 L CB 1.749 43.863 42.059 0.092 0.000 1.225 255 L HN 0.692 nan 8.230 nan 0.000 0.410 256 N N 3.786 122.482 118.700 -0.007 0.000 2.602 256 N HA 0.341 5.102 4.740 0.034 0.000 0.238 256 N C 0.720 176.234 175.510 0.006 0.000 1.084 256 N CA 0.598 53.646 53.050 -0.003 0.000 0.952 256 N CB 1.629 40.110 38.487 -0.010 0.000 1.244 256 N HN 0.831 nan 8.380 nan 0.000 0.512 257 A N 4.097 126.926 122.820 0.014 0.000 1.898 257 A HA -0.118 4.223 4.320 0.034 0.000 0.216 257 A C 2.110 179.700 177.584 0.009 0.000 1.181 257 A CA 1.098 53.144 52.037 0.015 0.000 0.620 257 A CB -0.310 18.703 19.000 0.020 0.000 0.819 257 A HN 0.684 nan 8.150 nan 0.000 0.442 258 K N -0.207 120.198 120.400 0.007 0.000 2.034 258 K HA -0.133 4.207 4.320 0.034 0.000 0.214 258 K C -0.372 176.229 176.600 0.002 0.000 1.051 258 K CA 1.700 57.989 56.287 0.004 0.000 0.931 258 K CB -0.125 32.376 32.500 0.002 0.000 0.715 258 K HN 0.433 nan 8.250 nan 0.000 0.446 259 S N 1.389 117.088 115.700 -0.000 0.000 2.383 259 S HA 0.279 4.770 4.470 0.034 0.000 0.196 259 S C -2.738 171.861 174.600 -0.003 0.000 1.364 259 S CA -1.164 57.035 58.200 -0.002 0.000 1.212 259 S CB 1.866 65.063 63.200 -0.004 0.000 1.171 259 S HN 0.064 nan 8.310 nan 0.000 0.456 260 P HA 0.209 nan 4.420 nan 0.000 0.260 260 P C 1.142 178.438 177.300 -0.005 0.000 1.185 260 P CA 1.263 64.362 63.100 -0.002 0.000 0.763 260 P CB 0.102 31.803 31.700 0.001 0.000 0.776 261 G N 1.652 110.447 108.800 -0.009 0.000 2.176 261 G HA2 -0.207 3.774 3.960 0.034 0.000 0.253 261 G HA3 -0.207 3.774 3.960 0.034 0.000 0.253 261 G C 0.089 174.982 174.900 -0.012 0.000 0.979 261 G CA -0.328 44.766 45.100 -0.011 0.000 0.641 261 G HN 0.499 nan 8.290 nan 0.000 0.530 262 Q N 0.770 120.563 119.800 -0.011 0.000 2.259 262 Q HA 0.483 4.844 4.340 0.034 0.000 0.246 262 Q C -2.231 173.760 176.000 -0.014 0.000 0.920 262 Q CA -2.128 53.668 55.803 -0.011 0.000 0.895 262 Q CB 0.423 29.156 28.738 -0.009 0.000 1.220 262 Q HN 0.214 nan 8.270 nan 0.000 0.439 263 P HA 0.014 nan 4.420 nan 0.000 0.264 263 P C -0.393 176.897 177.300 -0.017 0.000 1.183 263 P CA 0.456 63.547 63.100 -0.015 0.000 0.763 263 P CB 0.356 32.048 31.700 -0.012 0.000 0.807 264 I N 3.840 124.398 120.570 -0.020 0.000 2.301 264 I HA 0.161 4.352 4.170 0.034 0.000 0.292 264 I C 0.685 176.789 176.117 -0.021 0.000 1.046 264 I CA 0.123 61.409 61.300 -0.022 0.000 1.282 264 I CB 0.185 38.168 38.000 -0.029 0.000 1.409 264 I HN 0.247 nan 8.210 nan 0.000 0.484 265 Q N 5.682 125.470 119.800 -0.021 0.000 2.423 265 Q HA 0.787 5.148 4.340 0.034 0.000 0.278 265 Q C -1.135 174.852 176.000 -0.022 0.000 1.097 265 Q CA -0.893 54.898 55.803 -0.021 0.000 0.809 265 Q CB 3.491 32.217 28.738 -0.020 0.000 1.391 265 Q HN 0.539 nan 8.270 nan 0.000 0.428 266 V N -2.453 117.450 119.914 -0.018 0.000 3.159 266 V HA 0.603 4.744 4.120 0.034 0.000 0.308 266 V C -0.578 175.524 176.094 0.014 0.000 1.190 266 V CA -1.077 61.217 62.300 -0.009 0.000 1.037 266 V CB 1.652 33.459 31.823 -0.028 0.000 1.060 266 V HN 0.515 nan 8.190 nan 0.000 0.437 267 V N 2.750 122.673 119.914 0.015 0.000 2.470 267 V HA 0.504 4.645 4.120 0.034 0.000 0.276 267 V C -0.406 175.743 176.094 0.093 0.000 1.040 267 V CA 0.517 62.818 62.300 0.001 0.000 1.008 267 V CB -0.135 31.665 31.823 -0.040 0.000 0.990 267 V HN 0.897 nan 8.190 nan 0.000 0.477 268 Y N 2.646 122.867 120.300 -0.132 0.000 2.713 268 Y HA 0.473 5.046 4.550 0.038 0.000 0.335 268 Y C -0.560 175.267 175.900 -0.123 0.000 1.222 268 Y CA -0.971 57.057 58.100 -0.120 0.000 1.061 268 Y CB 1.882 40.315 38.460 -0.045 0.000 1.314 268 Y HN 0.245 nan 8.280 nan 0.000 0.453 269 V N 5.476 125.060 119.914 -0.549 0.000 2.353 269 V HA 0.192 4.332 4.120 0.034 0.000 0.264 269 V C -2.034 174.007 176.094 -0.088 0.000 1.049 269 V CA -1.207 60.849 62.300 -0.406 0.000 0.896 269 V CB 0.933 32.229 31.823 -0.879 0.000 1.025 269 V HN 0.665 nan 8.190 nan 0.000 0.475 270 P HA -0.158 nan 4.420 nan 0.000 0.216 270 P C 1.880 179.242 177.300 0.104 0.000 1.150 270 P CA 1.656 64.832 63.100 0.127 0.000 0.837 270 P CB 0.186 31.953 31.700 0.112 0.000 0.786 271 S N -1.883 113.823 115.700 0.010 0.000 2.423 271 S HA -0.201 4.289 4.470 0.034 0.000 0.231 271 S C 1.852 176.397 174.600 -0.093 0.000 1.014 271 S CA 0.923 59.066 58.200 -0.094 0.000 0.965 271 S CB -1.652 61.489 63.200 -0.100 0.000 0.785 271 S HN 0.316 nan 8.310 nan 0.000 0.495 272 H N 0.434 119.432 119.070 -0.120 0.000 2.299 272 H HA 0.022 4.598 4.556 0.034 0.000 0.302 272 H C 2.254 177.618 175.328 0.060 0.000 1.078 272 H CA 1.240 57.174 56.048 -0.191 0.000 1.323 272 H CB -0.214 29.521 29.762 -0.046 0.000 1.381 272 H HN 0.310 nan 8.280 nan 0.000 0.498 273 L N 0.817 122.298 121.223 0.430 0.000 2.042 273 L HA -0.244 4.117 4.340 0.034 0.000 0.210 273 L C 2.333 179.315 176.870 0.187 0.000 1.076 273 L CA 1.541 56.566 54.840 0.308 0.000 0.749 273 L CB -0.902 41.308 42.059 0.250 0.000 0.893 273 L HN 0.217 nan 8.230 nan 0.000 0.432 274 Y N -0.405 119.922 120.300 0.045 0.000 2.097 274 Y HA -0.344 4.229 4.550 0.038 0.000 0.282 274 Y C 2.767 178.717 175.900 0.083 0.000 1.152 274 Y CA 2.284 60.389 58.100 0.009 0.000 1.136 274 Y CB -0.429 37.955 38.460 -0.127 0.000 0.975 274 Y HN 0.373 nan 8.280 nan 0.000 0.498 275 H N -0.207 118.984 119.070 0.203 0.000 2.289 275 H HA -0.261 4.316 4.556 0.034 0.000 0.294 275 H C 2.334 177.736 175.328 0.124 0.000 1.095 275 H CA 2.249 58.396 56.048 0.166 0.000 1.256 275 H CB -0.705 29.055 29.762 -0.002 0.000 1.359 275 H HN 0.457 nan 8.280 nan 0.000 0.487 276 M N 0.127 119.862 119.600 0.226 0.000 2.086 276 M HA -0.138 4.362 4.480 0.034 0.000 0.261 276 M C 2.661 178.995 176.300 0.057 0.000 1.067 276 M CA 1.819 57.220 55.300 0.168 0.000 1.116 276 M CB -0.274 32.432 32.600 0.177 0.000 1.348 276 M HN 0.210 nan 8.290 nan 0.000 0.407 277 V N -2.215 117.704 119.914 0.008 0.000 2.453 277 V HA -0.184 3.957 4.120 0.034 0.000 0.247 277 V C 2.165 178.265 176.094 0.010 0.000 1.048 277 V CA 1.334 63.585 62.300 -0.082 0.000 1.049 277 V CB -1.312 30.484 31.823 -0.045 0.000 0.672 277 V HN 0.385 nan 8.190 nan 0.000 0.457 278 F N 2.240 122.089 119.950 -0.167 0.000 2.102 278 F HA -0.063 4.485 4.527 0.035 0.000 0.298 278 F C 2.430 178.243 175.800 0.023 0.000 1.105 278 F CA 2.275 60.203 58.000 -0.121 0.000 1.239 278 F CB -0.322 38.374 39.000 -0.507 0.000 0.991 278 F HN 0.136 nan 8.300 nan 0.000 0.474 279 E N 0.618 120.757 120.200 -0.102 0.000 2.106 279 E HA -0.160 4.211 4.350 0.034 0.000 0.192 279 E C 2.496 179.016 176.600 -0.133 0.000 0.984 279 E CA 1.210 57.511 56.400 -0.164 0.000 0.806 279 E CB -0.626 29.075 29.700 0.002 0.000 0.750 279 E HN 0.475 nan 8.360 nan 0.000 0.458 280 L N -0.273 120.889 121.223 -0.102 0.000 2.093 280 L HA -0.129 4.231 4.340 0.034 0.000 0.208 280 L C 2.397 179.194 176.870 -0.120 0.000 1.085 280 L CA 0.731 55.491 54.840 -0.132 0.000 0.755 280 L CB -0.356 41.593 42.059 -0.184 0.000 0.904 280 L HN 0.031 nan 8.230 nan 0.000 0.435 281 F N 0.772 120.678 119.950 -0.073 0.000 2.102 281 F HA -0.214 4.333 4.527 0.032 0.000 0.298 281 F C 2.546 178.281 175.800 -0.109 0.000 1.105 281 F CA 1.324 59.295 58.000 -0.047 0.000 1.239 281 F CB -0.534 38.464 39.000 -0.003 0.000 0.991 281 F HN -0.076 nan 8.300 nan 0.000 0.474 282 K N -0.150 120.228 120.400 -0.036 0.000 2.044 282 K HA -0.285 4.055 4.320 0.034 0.000 0.210 282 K C 1.893 178.453 176.600 -0.066 0.000 1.049 282 K CA 1.918 58.128 56.287 -0.130 0.000 0.927 282 K CB -0.590 31.718 32.500 -0.320 0.000 0.713 282 K HN 0.219 nan 8.250 nan 0.000 0.443 283 N N 0.596 119.252 118.700 -0.073 0.000 2.084 283 N HA -0.166 4.595 4.740 0.034 0.000 0.190 283 N C 1.640 177.132 175.510 -0.031 0.000 1.030 283 N CA 1.635 54.649 53.050 -0.061 0.000 0.849 283 N CB -0.121 38.314 38.487 -0.086 0.000 1.012 283 N HN 0.197 nan 8.380 nan 0.000 0.423 284 A N 0.380 123.198 122.820 -0.003 0.000 1.902 284 A HA -0.117 4.224 4.320 0.034 0.000 0.217 284 A C 2.299 179.904 177.584 0.035 0.000 1.181 284 A CA 1.509 53.562 52.037 0.026 0.000 0.623 284 A CB -0.611 18.433 19.000 0.073 0.000 0.818 284 A HN 0.423 nan 8.150 nan 0.000 0.443 285 M N -1.298 118.330 119.600 0.047 0.000 2.067 285 M HA -0.153 4.347 4.480 0.034 0.000 0.260 285 M C 2.451 178.693 176.300 -0.097 0.000 1.069 285 M CA 1.961 57.259 55.300 -0.003 0.000 1.117 285 M CB -0.386 32.222 32.600 0.013 0.000 1.334 285 M HN 0.491 nan 8.290 nan 0.000 0.407 286 R N 0.782 121.253 120.500 -0.049 0.000 2.094 286 R HA -0.196 4.164 4.340 0.034 0.000 0.239 286 R C 2.106 178.363 176.300 -0.073 0.000 1.137 286 R CA 2.055 58.128 56.100 -0.045 0.000 0.943 286 R CB -0.468 29.855 30.300 0.038 0.000 0.850 286 R HN 0.385 nan 8.270 nan 0.000 0.433 287 A N 0.227 123.029 122.820 -0.030 0.000 1.883 287 A HA -0.172 4.169 4.320 0.034 0.000 0.217 287 A C 2.273 179.874 177.584 0.029 0.000 1.186 287 A CA 2.269 54.301 52.037 -0.009 0.000 0.624 287 A CB -1.057 17.927 19.000 -0.027 0.000 0.822 287 A HN 0.539 nan 8.150 nan 0.000 0.444 288 T N 0.050 114.623 114.554 0.031 0.000 2.708 288 T HA -0.143 4.227 4.350 0.034 0.000 0.266 288 T C 1.941 176.744 174.700 0.171 0.000 1.037 288 T CA 1.746 63.936 62.100 0.150 0.000 1.146 288 T CB -0.260 68.665 68.868 0.095 0.000 0.865 288 T HN 0.297 nan 8.240 nan 0.000 0.435 289 M N 1.365 120.867 119.600 -0.162 0.000 2.175 289 M HA 0.040 4.541 4.480 0.034 0.000 0.264 289 M C 2.101 178.329 176.300 -0.120 0.000 1.063 289 M CA 1.200 56.261 55.300 -0.398 0.000 1.119 289 M CB -1.078 30.743 32.600 -1.297 0.000 1.377 289 M HN 0.378 nan 8.290 nan 0.000 0.415 290 E N -1.489 118.658 120.200 -0.088 0.000 2.216 290 E HA -0.178 4.193 4.350 0.034 0.000 0.192 290 E C 1.834 178.499 176.600 0.109 0.000 0.988 290 E CA 0.786 57.230 56.400 0.073 0.000 0.834 290 E CB -0.201 29.562 29.700 0.105 0.000 0.772 290 E HN 0.559 nan 8.360 nan 0.000 0.479 291 H N 0.291 119.361 119.070 0.001 0.000 2.384 291 H HA 0.021 4.599 4.556 0.037 0.000 0.300 291 H C 1.477 176.686 175.328 -0.197 0.000 1.057 291 H CA 1.281 57.255 56.048 -0.125 0.000 1.370 291 H CB 0.245 29.873 29.762 -0.224 0.000 1.417 291 H HN 0.116 nan 8.280 nan 0.000 0.527 292 H N -0.418 118.691 119.070 0.065 0.000 2.529 292 H HA 0.302 4.877 4.556 0.031 0.000 0.277 292 H C 1.952 177.249 175.328 -0.053 0.000 1.004 292 H CA 0.506 56.512 56.048 -0.070 0.000 1.167 292 H CB 0.228 29.935 29.762 -0.092 0.000 1.445 292 H HN 0.474 nan 8.280 nan 0.000 0.554 293 A N 1.702 124.640 122.820 0.197 0.000 1.971 293 A HA -0.271 4.070 4.320 0.034 0.000 0.222 293 A C 2.202 179.843 177.584 0.096 0.000 1.182 293 A CA 1.812 53.983 52.037 0.222 0.000 0.649 293 A CB -0.242 18.854 19.000 0.160 0.000 0.818 293 A HN 0.433 nan 8.150 nan 0.000 0.458 294 N N -0.575 118.125 118.700 0.000 0.000 2.171 294 N HA -0.107 4.653 4.740 0.034 0.000 0.184 294 N C 1.903 177.384 175.510 -0.049 0.000 1.021 294 N CA 1.446 54.482 53.050 -0.023 0.000 0.854 294 N CB -0.360 38.098 38.487 -0.049 0.000 0.994 294 N HN 0.577 nan 8.380 nan 0.000 0.426 295 R N 0.211 120.653 120.500 -0.097 0.000 2.092 295 R HA 0.003 4.364 4.340 0.034 0.000 0.231 295 R C 1.420 177.609 176.300 -0.184 0.000 1.119 295 R CA 0.984 57.009 56.100 -0.125 0.000 0.970 295 R CB -0.283 29.946 30.300 -0.117 0.000 0.864 295 R HN 0.292 nan 8.270 nan 0.000 0.440 296 G N 0.105 108.710 108.800 -0.325 0.000 2.155 296 G HA2 -0.247 3.733 3.960 0.034 0.000 0.257 296 G HA3 -0.247 3.733 3.960 0.034 0.000 0.257 296 G C -0.116 174.503 174.900 -0.469 0.000 0.983 296 G CA 0.200 45.112 45.100 -0.313 0.000 0.676 296 G HN 0.194 nan 8.290 nan 0.000 0.528 297 V N 0.675 120.197 119.914 -0.654 0.000 2.407 297 V HA 0.596 4.737 4.120 0.034 0.000 0.291 297 V C -0.686 175.032 176.094 -0.626 0.000 1.018 297 V CA -0.983 61.055 62.300 -0.436 0.000 0.842 297 V CB 1.224 32.913 31.823 -0.223 0.000 0.996 297 V HN 0.246 nan 8.190 nan 0.000 0.426 298 Y N 5.538 125.775 120.300 -0.105 0.000 2.345 298 Y HA 0.531 5.099 4.550 0.031 0.000 0.331 298 Y C -2.104 173.688 175.900 -0.180 0.000 0.959 298 Y CA -2.934 55.066 58.100 -0.166 0.000 1.204 298 Y CB 1.285 39.704 38.460 -0.068 0.000 1.135 298 Y HN 0.493 nan 8.280 nan 0.000 0.477 299 P HA 0.082 nan 4.420 nan 0.000 0.269 299 P C -2.454 174.832 177.300 -0.023 0.000 1.209 299 P CA -1.064 61.960 63.100 -0.126 0.000 0.776 299 P CB 0.159 31.738 31.700 -0.202 0.000 0.876 300 P HA 0.110 nan 4.420 nan 0.000 0.270 300 P C -0.297 177.027 177.300 0.040 0.000 1.223 300 P CA 0.170 63.284 63.100 0.024 0.000 0.785 300 P CB 0.631 32.333 31.700 0.004 0.000 0.923 301 I N 1.703 122.322 120.570 0.082 0.000 2.371 301 I HA 0.116 4.306 4.170 0.034 0.000 0.290 301 I C 0.906 177.077 176.117 0.090 0.000 1.028 301 I CA -0.047 61.326 61.300 0.121 0.000 1.345 301 I CB 0.276 38.433 38.000 0.262 0.000 1.407 301 I HN 0.168 nan 8.210 nan 0.000 0.501 302 Q N 5.822 125.663 119.800 0.069 0.000 2.290 302 Q HA 0.552 4.913 4.340 0.034 0.000 0.259 302 Q C -1.142 174.894 176.000 0.060 0.000 0.941 302 Q CA -0.699 55.136 55.803 0.054 0.000 0.912 302 Q CB 2.683 31.450 28.738 0.049 0.000 1.244 302 Q HN 0.407 nan 8.270 nan 0.000 0.441 303 V N 2.268 122.216 119.914 0.056 0.000 2.448 303 V HA 0.268 4.409 4.120 0.034 0.000 0.295 303 V C -1.030 175.089 176.094 0.042 0.000 1.025 303 V CA -0.753 61.571 62.300 0.041 0.000 0.859 303 V CB 1.422 33.276 31.823 0.051 0.000 0.988 303 V HN 0.734 nan 8.190 nan 0.000 0.431 304 H N 3.271 122.323 119.070 -0.031 0.000 2.539 304 H HA 0.720 5.302 4.556 0.043 0.000 0.332 304 H C -1.089 174.210 175.328 -0.049 0.000 1.031 304 H CA -0.463 55.565 56.048 -0.033 0.000 1.206 304 H CB 1.673 31.416 29.762 -0.031 0.000 1.446 304 H HN 0.469 nan 8.280 nan 0.000 0.496 305 V N 5.275 125.120 119.914 -0.115 0.000 2.459 305 V HA 0.400 4.540 4.120 0.034 0.000 0.295 305 V C -0.197 175.900 176.094 0.005 0.000 1.029 305 V CA -0.555 61.725 62.300 -0.034 0.000 0.874 305 V CB 1.675 33.454 31.823 -0.073 0.000 0.985 305 V HN 0.895 nan 8.190 nan 0.000 0.438 306 T N 5.642 120.235 114.554 0.066 0.000 2.881 306 T HA 0.519 4.890 4.350 0.034 0.000 0.290 306 T C -0.894 173.817 174.700 0.018 0.000 1.000 306 T CA -0.367 61.776 62.100 0.072 0.000 0.978 306 T CB 1.676 70.612 68.868 0.114 0.000 0.997 306 T HN 0.391 nan 8.240 nan 0.000 0.443 307 L N 3.657 124.887 121.223 0.010 0.000 2.262 307 L HA 0.736 5.097 4.340 0.034 0.000 0.288 307 L C 0.503 177.381 176.870 0.014 0.000 1.035 307 L CA 0.253 55.095 54.840 0.003 0.000 0.820 307 L CB 0.290 42.345 42.059 -0.006 0.000 1.204 307 L HN 0.820 nan 8.230 nan 0.000 0.424 308 G N 2.679 111.490 108.800 0.018 0.000 2.642 308 G HA2 0.116 4.096 3.960 0.034 0.000 0.291 308 G HA3 0.116 4.096 3.960 0.034 0.000 0.291 308 G C 0.449 175.361 174.900 0.019 0.000 1.345 308 G CA -0.360 44.753 45.100 0.022 0.000 1.043 308 G HN 0.609 nan 8.290 nan 0.000 0.528 309 N N -1.077 117.635 118.700 0.020 0.000 2.149 309 N HA -0.115 4.646 4.740 0.034 0.000 0.188 309 N C 1.712 177.235 175.510 0.021 0.000 1.019 309 N CA 2.124 55.184 53.050 0.017 0.000 0.857 309 N CB 0.211 38.708 38.487 0.016 0.000 0.997 309 N HN 0.672 nan 8.380 nan 0.000 0.426 310 E N -1.838 118.380 120.200 0.030 0.000 2.399 310 E HA 0.082 4.453 4.350 0.034 0.000 0.206 310 E C -0.854 175.777 176.600 0.051 0.000 0.812 310 E CA -0.164 56.258 56.400 0.037 0.000 1.138 310 E CB 0.465 30.189 29.700 0.039 0.000 1.140 310 E HN 0.145 nan 8.360 nan 0.000 0.536 311 D N 1.124 121.560 120.400 0.060 0.000 2.278 311 D HA 0.228 4.888 4.640 0.034 0.000 0.245 311 D C -0.972 175.354 176.300 0.042 0.000 1.052 311 D CA -0.534 53.516 54.000 0.082 0.000 0.834 311 D CB 2.101 42.988 40.800 0.145 0.000 1.194 311 D HN 0.076 nan 8.370 nan 0.000 0.481 312 L N 2.449 123.683 121.223 0.018 0.000 2.276 312 L HA 0.486 4.846 4.340 0.034 0.000 0.286 312 L C -0.200 176.641 176.870 -0.049 0.000 1.061 312 L CA 0.051 54.876 54.840 -0.025 0.000 0.807 312 L CB 0.851 42.870 42.059 -0.066 0.000 1.177 312 L HN 0.429 nan 8.230 nan 0.000 0.429 313 T N 2.280 116.790 114.554 -0.073 0.000 2.841 313 T HA 0.719 5.090 4.350 0.034 0.000 0.283 313 T C -0.723 173.902 174.700 -0.125 0.000 1.000 313 T CA -0.759 61.239 62.100 -0.170 0.000 0.977 313 T CB 1.490 70.221 68.868 -0.228 0.000 0.979 313 T HN 0.352 nan 8.240 nan 0.000 0.446 314 V N 3.280 123.099 119.914 -0.159 0.000 2.376 314 V HA 0.486 4.626 4.120 0.034 0.000 0.287 314 V C 0.102 176.123 176.094 -0.120 0.000 1.015 314 V CA -0.858 61.378 62.300 -0.106 0.000 0.834 314 V CB 1.299 33.062 31.823 -0.099 0.000 1.001 314 V HN 0.982 nan 8.190 nan 0.000 0.428 315 K N 5.639 125.999 120.400 -0.066 0.000 2.234 315 K HA 0.635 4.976 4.320 0.034 0.000 0.277 315 K C -0.696 175.883 176.600 -0.035 0.000 1.038 315 K CA -0.523 55.734 56.287 -0.050 0.000 0.888 315 K CB 1.154 33.638 32.500 -0.027 0.000 1.091 315 K HN 0.725 nan 8.250 nan 0.000 0.467 316 M N 3.348 122.914 119.600 -0.057 0.000 2.181 316 M HA 0.273 4.774 4.480 0.034 0.000 0.323 316 M C -1.479 174.809 176.300 -0.020 0.000 1.004 316 M CA -0.220 55.034 55.300 -0.076 0.000 0.941 316 M CB 1.669 34.147 32.600 -0.204 0.000 1.579 316 M HN 0.466 nan 8.290 nan 0.000 0.427 317 S N 3.741 119.448 115.700 0.012 0.000 2.519 317 S HA 0.544 5.034 4.470 0.034 0.000 0.309 317 S C -1.354 173.260 174.600 0.022 0.000 1.100 317 S CA -0.800 57.418 58.200 0.029 0.000 1.059 317 S CB 1.391 64.619 63.200 0.048 0.000 1.008 317 S HN 0.814 nan 8.310 nan 0.000 0.478 318 D N 0.521 120.920 120.400 -0.001 0.000 2.490 318 D HA 0.414 5.074 4.640 0.034 0.000 0.232 318 D C -0.368 175.871 176.300 -0.103 0.000 1.053 318 D CA -1.012 52.976 54.000 -0.019 0.000 0.914 318 D CB 0.932 41.731 40.800 -0.000 0.000 1.431 318 D HN 0.236 nan 8.370 nan 0.000 0.483 319 R N 0.881 121.317 120.500 -0.107 0.000 3.311 319 R HA 0.334 4.695 4.340 0.034 0.000 0.332 319 R C 0.685 176.975 176.300 -0.016 0.000 1.317 319 R CA -0.334 55.646 56.100 -0.199 0.000 1.192 319 R CB 0.757 30.953 30.300 -0.173 0.000 1.454 319 R HN 0.669 nan 8.270 nan 0.000 0.605 320 G N -0.696 108.049 108.800 -0.092 0.000 3.314 320 G HA2 0.192 4.173 3.960 0.034 0.000 0.238 320 G HA3 0.192 4.173 3.960 0.034 0.000 0.238 320 G C 0.969 175.612 174.900 -0.429 0.000 1.184 320 G CA 0.452 45.492 45.100 -0.100 0.000 0.806 320 G HN 0.511 nan 8.290 nan 0.000 0.536 321 G N -1.333 107.088 108.800 -0.632 0.000 2.194 321 G HA2 0.215 4.196 3.960 0.034 0.000 0.236 321 G HA3 0.215 4.196 3.960 0.034 0.000 0.236 321 G C 1.104 175.818 174.900 -0.311 0.000 0.987 321 G CA 0.549 45.145 45.100 -0.839 0.000 0.635 321 G HN 2.073 nan 8.290 nan 0.000 0.520 322 G N -2.082 106.604 108.800 -0.190 0.000 2.804 322 G HA2 0.240 4.221 3.960 0.034 0.000 0.230 322 G HA3 0.240 4.221 3.960 0.034 0.000 0.230 322 G C -0.245 174.620 174.900 -0.058 0.000 1.386 322 G CA 0.213 45.267 45.100 -0.077 0.000 0.875 322 G HN 1.744 nan 8.290 nan 0.000 0.557 323 V N 0.985 120.880 119.914 -0.032 0.000 2.808 323 V HA 0.654 4.795 4.120 0.034 0.000 0.308 323 V C -1.929 174.154 176.094 -0.017 0.000 1.099 323 V CA -0.988 61.294 62.300 -0.030 0.000 0.920 323 V CB 2.317 34.112 31.823 -0.047 0.000 1.014 323 V HN 0.909 nan 8.190 nan 0.000 0.425 324 P HA 0.126 nan 4.420 nan 0.000 0.272 324 P C 0.698 177.988 177.300 -0.018 0.000 1.230 324 P CA -0.234 62.861 63.100 -0.008 0.000 0.788 324 P CB 1.288 32.984 31.700 -0.008 0.000 0.949 325 L N 2.351 123.569 121.223 -0.009 0.000 2.131 325 L HA -0.109 4.252 4.340 0.034 0.000 0.210 325 L C 2.713 179.566 176.870 -0.029 0.000 1.092 325 L CA 1.709 56.541 54.840 -0.012 0.000 0.759 325 L CB -1.096 40.963 42.059 -0.001 0.000 0.903 325 L HN 0.361 nan 8.230 nan 0.000 0.435 326 R N -0.632 119.849 120.500 -0.032 0.000 2.127 326 R HA -0.185 4.176 4.340 0.034 0.000 0.238 326 R C 1.883 178.141 176.300 -0.069 0.000 1.134 326 R CA 1.733 57.808 56.100 -0.043 0.000 0.975 326 R CB 0.017 30.297 30.300 -0.033 0.000 0.865 326 R HN 0.383 nan 8.270 nan 0.000 0.447 327 K N -0.565 119.788 120.400 -0.078 0.000 2.348 327 K HA 0.097 4.437 4.320 0.034 0.000 0.194 327 K C 1.820 178.334 176.600 -0.143 0.000 1.052 327 K CA 0.073 56.284 56.287 -0.127 0.000 1.004 327 K CB 0.192 32.627 32.500 -0.108 0.000 0.873 327 K HN 0.152 nan 8.250 nan 0.000 0.523 328 I N 1.824 122.336 120.570 -0.096 0.000 2.335 328 I HA -0.296 3.894 4.170 0.034 0.000 0.251 328 I C 1.244 177.297 176.117 -0.107 0.000 1.129 328 I CA 1.564 62.805 61.300 -0.100 0.000 1.402 328 I CB 0.132 38.095 38.000 -0.061 0.000 1.069 328 I HN 0.158 nan 8.210 nan 0.000 0.424 329 D N 0.722 121.087 120.400 -0.058 0.000 2.264 329 D HA -0.144 4.517 4.640 0.034 0.000 0.208 329 D C 2.162 178.423 176.300 -0.065 0.000 0.966 329 D CA 0.689 54.699 54.000 0.017 0.000 0.864 329 D CB -0.068 40.745 40.800 0.022 0.000 0.933 329 D HN 0.416 nan 8.370 nan 0.000 0.499 330 R N 0.055 120.433 120.500 -0.202 0.000 2.159 330 R HA -0.076 4.284 4.340 0.034 0.000 0.237 330 R C 2.311 178.487 176.300 -0.205 0.000 1.131 330 R CA 0.481 56.392 56.100 -0.315 0.000 0.982 330 R CB -0.218 29.638 30.300 -0.740 0.000 0.868 330 R HN 0.234 nan 8.270 nan 0.000 0.453 331 L N -0.591 120.461 121.223 -0.284 0.000 2.265 331 L HA -0.125 4.235 4.340 0.034 0.000 0.215 331 L C 1.031 177.589 176.870 -0.521 0.000 1.117 331 L CA 0.940 55.539 54.840 -0.401 0.000 0.782 331 L CB -0.044 41.670 42.059 -0.574 0.000 0.914 331 L HN 0.128 nan 8.230 nan 0.000 0.441 332 F N -1.809 118.054 119.950 -0.145 0.000 2.678 332 F HA 0.159 4.705 4.527 0.030 0.000 0.305 332 F C 1.074 176.658 175.800 -0.360 0.000 1.090 332 F CA -0.498 57.360 58.000 -0.236 0.000 1.272 332 F CB -0.159 38.729 39.000 -0.187 0.000 1.060 332 F HN -0.009 nan 8.300 nan 0.000 0.576 333 N N 0.367 119.004 118.700 -0.105 0.000 2.414 333 N HA -0.013 4.748 4.740 0.034 0.000 0.256 333 N C 0.635 176.109 175.510 -0.060 0.000 1.029 333 N CA 0.000 53.008 53.050 -0.072 0.000 0.948 333 N CB 0.615 39.124 38.487 0.036 0.000 1.102 333 N HN 0.101 nan 8.380 nan 0.000 0.496 334 Y N 2.475 122.785 120.300 0.017 0.000 2.128 334 Y HA -0.175 4.397 4.550 0.036 0.000 0.284 334 Y C 2.384 178.389 175.900 0.175 0.000 1.154 334 Y CA 1.387 59.426 58.100 -0.100 0.000 1.149 334 Y CB -0.027 38.223 38.460 -0.349 0.000 0.976 334 Y HN 0.533 nan 8.280 nan 0.000 0.505 335 M N -1.929 117.863 119.600 0.319 0.000 2.175 335 M HA -0.220 4.280 4.480 0.034 0.000 0.264 335 M C 1.980 178.428 176.300 0.248 0.000 1.063 335 M CA 1.498 56.968 55.300 0.284 0.000 1.119 335 M CB -1.165 31.578 32.600 0.238 0.000 1.377 335 M HN 0.399 nan 8.290 nan 0.000 0.415 336 Y N 0.741 121.117 120.300 0.127 0.000 2.263 336 Y HA -0.071 4.500 4.550 0.035 0.000 0.292 336 Y C 2.186 178.147 175.900 0.102 0.000 1.130 336 Y CA 1.354 59.507 58.100 0.088 0.000 1.179 336 Y CB 0.130 38.617 38.460 0.045 0.000 0.998 336 Y HN 0.137 nan 8.280 nan 0.000 0.532 337 S N -0.798 115.079 115.700 0.295 0.000 2.603 337 S HA -0.011 4.480 4.470 0.034 0.000 0.220 337 S C 0.637 175.376 174.600 0.233 0.000 0.967 337 S CA 0.440 58.788 58.200 0.247 0.000 0.920 337 S CB -0.286 63.068 63.200 0.256 0.000 0.773 337 S HN 0.216 nan 8.310 nan 0.000 0.529 338 T N 3.807 118.515 114.554 0.256 0.000 3.182 338 T HA 0.463 4.834 4.350 0.034 0.000 0.274 338 T C 0.343 175.095 174.700 0.088 0.000 0.997 338 T CA -0.143 62.071 62.100 0.190 0.000 1.082 338 T CB -0.157 68.872 68.868 0.269 0.000 1.005 338 T HN 0.334 nan 8.240 nan 0.000 0.688 339 A N 5.553 128.415 122.820 0.071 0.000 2.261 339 A HA 0.847 5.188 4.320 0.034 0.000 0.323 339 A C -2.267 175.396 177.584 0.131 0.000 1.107 339 A CA -1.924 50.156 52.037 0.072 0.000 0.883 339 A CB 0.416 19.445 19.000 0.048 0.000 1.251 339 A HN 0.443 nan 8.150 nan 0.000 0.502 340 P HA 0.194 nan 4.420 nan 0.000 0.275 340 P C -0.681 176.603 177.300 -0.028 0.000 1.227 340 P CA -0.316 62.798 63.100 0.023 0.000 0.781 340 P CB 0.546 32.241 31.700 -0.008 0.000 0.906 341 R N 3.603 123.976 120.500 -0.213 0.000 2.442 341 R HA 0.218 4.579 4.340 0.034 0.000 0.291 341 R C -1.839 174.294 176.300 -0.278 0.000 1.069 341 R CA -1.351 54.409 56.100 -0.566 0.000 1.022 341 R CB -0.398 29.351 30.300 -0.917 0.000 0.976 341 R HN 0.381 nan 8.270 nan 0.000 0.443 342 P HA -0.039 nan 4.420 nan 0.000 0.264 342 P C -0.859 176.377 177.300 -0.106 0.000 1.193 342 P CA 0.113 63.155 63.100 -0.096 0.000 0.763 342 P CB 0.434 32.108 31.700 -0.044 0.000 0.810 343 R N 2.915 123.373 120.500 -0.070 0.000 2.543 343 R HA 0.107 4.467 4.340 0.034 0.000 0.277 343 R C 0.549 176.826 176.300 -0.037 0.000 1.074 343 R CA -0.294 55.772 56.100 -0.057 0.000 1.076 343 R CB 0.463 30.737 30.300 -0.042 0.000 0.993 343 R HN 0.212 nan 8.270 nan 0.000 0.459 344 V N 2.842 122.736 119.914 -0.033 0.000 2.453 344 V HA -0.141 4.000 4.120 0.034 0.000 0.247 344 V C 0.513 176.600 176.094 -0.012 0.000 1.048 344 V CA 1.593 63.882 62.300 -0.019 0.000 1.049 344 V CB -0.429 31.385 31.823 -0.015 0.000 0.672 344 V HN 0.744 nan 8.190 nan 0.000 0.457 345 E N 0.795 120.987 120.200 -0.014 0.000 2.346 345 E HA 0.287 4.657 4.350 0.034 0.000 0.317 345 E C 0.036 176.630 176.600 -0.010 0.000 1.404 345 E CA 0.165 56.558 56.400 -0.011 0.000 1.534 345 E CB 0.085 29.778 29.700 -0.011 0.000 1.309 345 E HN 0.375 nan 8.360 nan 0.000 0.499 346 T N -1.144 113.405 114.554 -0.008 0.000 2.942 346 T HA 0.225 4.596 4.350 0.034 0.000 0.327 346 T C 0.378 175.076 174.700 -0.004 0.000 1.360 346 T CA -0.394 61.702 62.100 -0.007 0.000 1.055 346 T CB 0.938 69.802 68.868 -0.006 0.000 1.261 346 T HN 0.103 nan 8.240 nan 0.000 0.485 347 S N 2.380 118.077 115.700 -0.006 0.000 2.575 347 S HA 0.270 4.761 4.470 0.034 0.000 0.215 347 S C 0.648 175.245 174.600 -0.006 0.000 0.966 347 S CA -0.450 57.747 58.200 -0.005 0.000 0.911 347 S CB -0.178 63.017 63.200 -0.008 0.000 0.780 347 S HN 0.644 nan 8.310 nan 0.000 0.514 348 R N 1.959 122.455 120.500 -0.007 0.000 2.537 348 R HA 0.498 4.859 4.340 0.034 0.000 0.280 348 R C 0.464 176.777 176.300 0.020 0.000 1.058 348 R CA 0.182 56.275 56.100 -0.012 0.000 1.057 348 R CB 0.285 30.576 30.300 -0.016 0.000 0.973 348 R HN 0.393 nan 8.270 nan 0.000 0.438 349 A N 3.050 125.883 122.820 0.023 0.000 2.561 349 A HA 0.073 4.414 4.320 0.034 0.000 0.234 349 A C 0.289 177.994 177.584 0.203 0.000 1.055 349 A CA -0.313 51.784 52.037 0.101 0.000 0.756 349 A CB 0.341 19.398 19.000 0.094 0.000 0.986 349 A HN 0.495 nan 8.150 nan 0.000 0.505 350 V N 5.212 125.204 119.914 0.129 0.000 2.555 350 V HA 0.201 4.341 4.120 0.034 0.000 0.286 350 V C -1.833 174.207 176.094 -0.089 0.000 1.044 350 V CA -0.963 61.369 62.300 0.053 0.000 1.026 350 V CB 0.796 32.639 31.823 0.034 0.000 0.981 350 V HN 0.812 nan 8.190 nan 0.000 0.480 351 P HA 0.120 nan 4.420 nan 0.000 0.269 351 P C 0.347 177.383 177.300 -0.441 0.000 1.215 351 P CA -0.312 62.289 63.100 -0.833 0.000 0.780 351 P CB 0.574 31.990 31.700 -0.473 0.000 0.898 352 L N 0.683 121.648 121.223 -0.430 0.000 2.418 352 L HA 0.188 4.548 4.340 0.034 0.000 0.218 352 L C 1.112 177.900 176.870 -0.137 0.000 1.125 352 L CA 0.937 55.663 54.840 -0.189 0.000 0.835 352 L CB -0.998 41.011 42.059 -0.084 0.000 0.953 352 L HN 0.356 nan 8.230 nan 0.000 0.454 353 A N -1.770 120.969 122.820 -0.134 0.000 2.355 353 A HA 0.826 5.167 4.320 0.034 0.000 0.324 353 A C 0.365 177.913 177.584 -0.059 0.000 1.117 353 A CA 0.206 52.196 52.037 -0.078 0.000 0.785 353 A CB 1.219 20.190 19.000 -0.048 0.000 1.254 353 A HN 0.274 nan 8.150 nan 0.000 0.453 354 G N -0.175 108.610 108.800 -0.025 0.000 2.470 354 G HA2 0.374 4.355 3.960 0.034 0.000 0.145 354 G HA3 0.374 4.355 3.960 0.034 0.000 0.145 354 G C -0.440 174.475 174.900 0.026 0.000 1.223 354 G CA -0.258 44.851 45.100 0.014 0.000 1.058 354 G HN 1.466 nan 8.290 nan 0.000 0.469 355 F N 2.214 122.109 119.950 -0.091 0.000 2.637 355 F HA 0.326 4.874 4.527 0.035 0.000 0.372 355 F C 1.602 177.312 175.800 -0.150 0.000 1.107 355 F CA 2.651 60.567 58.000 -0.140 0.000 1.325 355 F CB 0.769 39.711 39.000 -0.096 0.000 1.016 355 F HN 1.947 nan 8.300 nan 0.000 0.593 356 G N 3.294 111.416 108.800 -1.131 0.000 2.229 356 G HA2 -0.250 3.731 3.960 0.034 0.000 0.189 356 G HA3 -0.250 3.731 3.960 0.034 0.000 0.189 356 G C 0.014 174.642 174.900 -0.453 0.000 1.000 356 G CA -0.182 44.412 45.100 -0.842 0.000 0.663 356 G HN 1.069 nan 8.290 nan 0.000 0.493 357 Y N -1.016 119.156 120.300 -0.213 0.000 3.589 357 Y HA -0.241 4.329 4.550 0.033 0.000 0.218 357 Y C 2.105 177.945 175.900 -0.100 0.000 1.234 357 Y CA 0.933 58.971 58.100 -0.102 0.000 1.576 357 Y CB -2.022 36.439 38.460 0.002 0.000 1.487 357 Y HN 0.904 nan 8.280 nan 0.000 0.616 358 G N 0.151 108.969 108.800 0.030 0.000 2.529 358 G HA2 -0.275 3.706 3.960 0.034 0.000 0.219 358 G HA3 -0.275 3.706 3.960 0.034 0.000 0.219 358 G C 1.614 176.546 174.900 0.052 0.000 1.177 358 G CA 1.517 46.636 45.100 0.032 0.000 0.773 358 G HN 0.506 nan 8.290 nan 0.000 0.573 359 L N 1.038 122.272 121.223 0.019 0.000 2.044 359 L HA -0.010 4.351 4.340 0.034 0.000 0.205 359 L C 0.184 177.168 176.870 0.190 0.000 1.075 359 L CA 0.968 55.830 54.840 0.037 0.000 0.747 359 L CB -1.250 40.709 42.059 -0.167 0.000 0.903 359 L HN 0.200 nan 8.230 nan 0.000 0.435 360 P HA -0.169 nan 4.420 nan 0.000 0.215 360 P C 1.838 179.188 177.300 0.082 0.000 1.153 360 P CA 1.629 64.803 63.100 0.124 0.000 0.853 360 P CB -0.002 31.508 31.700 -0.317 0.000 0.788 361 I N -0.880 119.715 120.570 0.041 0.000 2.353 361 I HA -0.175 4.016 4.170 0.034 0.000 0.248 361 I C 2.293 178.409 176.117 -0.001 0.000 1.119 361 I CA 1.178 62.432 61.300 -0.076 0.000 1.417 361 I CB -0.762 37.109 38.000 -0.215 0.000 1.078 361 I HN -0.060 nan 8.210 nan 0.000 0.421 362 S N 0.603 116.396 115.700 0.156 0.000 2.365 362 S HA -0.265 4.226 4.470 0.034 0.000 0.225 362 S C 2.109 176.846 174.600 0.229 0.000 1.039 362 S CA 1.672 60.036 58.200 0.273 0.000 1.033 362 S CB -0.387 62.944 63.200 0.219 0.000 0.887 362 S HN 0.397 nan 8.310 nan 0.000 0.447 363 R N 0.845 121.439 120.500 0.157 0.000 2.096 363 R HA 0.003 4.364 4.340 0.034 0.000 0.235 363 R C 2.146 178.470 176.300 0.040 0.000 1.127 363 R CA 1.049 57.188 56.100 0.065 0.000 0.968 363 R CB -0.340 29.880 30.300 -0.133 0.000 0.861 363 R HN 0.363 nan 8.270 nan 0.000 0.440 364 L N -0.275 120.945 121.223 -0.005 0.000 2.046 364 L HA -0.207 4.154 4.340 0.034 0.000 0.208 364 L C 2.235 179.088 176.870 -0.029 0.000 1.077 364 L CA 1.295 56.098 54.840 -0.062 0.000 0.747 364 L CB -0.657 41.307 42.059 -0.159 0.000 0.896 364 L HN 0.215 nan 8.230 nan 0.000 0.432 365 Y N 0.193 120.511 120.300 0.030 0.000 2.128 365 Y HA -0.273 4.297 4.550 0.033 0.000 0.284 365 Y C 2.686 178.739 175.900 0.257 0.000 1.154 365 Y CA 1.197 59.345 58.100 0.079 0.000 1.149 365 Y CB -0.915 37.585 38.460 0.067 0.000 0.976 365 Y HN 0.131 nan 8.280 nan 0.000 0.505 366 A N -0.159 122.889 122.820 0.380 0.000 1.883 366 A HA -0.264 4.076 4.320 0.034 0.000 0.217 366 A C 2.092 179.856 177.584 0.299 0.000 1.186 366 A CA 2.006 54.248 52.037 0.342 0.000 0.624 366 A CB -0.756 18.389 19.000 0.242 0.000 0.822 366 A HN 0.568 nan 8.150 nan 0.000 0.444 367 Q N -2.259 117.662 119.800 0.202 0.000 2.297 367 Q HA -0.120 4.241 4.340 0.034 0.000 0.204 367 Q C 1.833 177.934 176.000 0.168 0.000 0.962 367 Q CA 1.085 56.974 55.803 0.143 0.000 0.879 367 Q CB -0.263 28.510 28.738 0.060 0.000 0.947 367 Q HN 0.819 nan 8.270 nan 0.000 0.462 368 Y N 0.110 120.432 120.300 0.038 0.000 2.151 368 Y HA -0.220 4.350 4.550 0.033 0.000 0.284 368 Y C 0.725 176.553 175.900 -0.119 0.000 1.166 368 Y CA 1.252 59.295 58.100 -0.096 0.000 1.163 368 Y CB 0.019 38.368 38.460 -0.185 0.000 0.974 368 Y HN 0.006 nan 8.280 nan 0.000 0.511 369 F N 1.624 121.613 119.950 0.066 0.000 2.837 369 F HA 0.247 4.794 4.527 0.033 0.000 0.298 369 F C 0.414 176.260 175.800 0.076 0.000 1.161 369 F CA -0.643 57.346 58.000 -0.018 0.000 1.353 369 F CB -0.278 38.755 39.000 0.055 0.000 0.951 369 F HN 0.027 nan 8.300 nan 0.000 0.508 370 Q N -1.270 118.656 119.800 0.210 0.000 2.465 370 Q HA -0.154 4.206 4.340 0.034 0.000 0.248 370 Q C 0.672 176.768 176.000 0.160 0.000 0.819 370 Q CA 0.895 56.790 55.803 0.153 0.000 1.219 370 Q CB -1.956 26.861 28.738 0.132 0.000 1.472 370 Q HN 0.575 nan 8.270 nan 0.000 0.630 371 G N -0.549 108.380 108.800 0.215 0.000 2.543 371 G HA2 0.544 4.525 3.960 0.034 0.000 0.267 371 G HA3 0.544 4.525 3.960 0.034 0.000 0.267 371 G C -0.532 174.465 174.900 0.161 0.000 1.406 371 G CA 0.278 45.506 45.100 0.214 0.000 1.048 371 G HN 0.098 nan 8.290 nan 0.000 0.548 372 D N -2.179 118.343 120.400 0.204 0.000 2.639 372 D HA 0.479 5.139 4.640 0.034 0.000 0.271 372 D C -1.659 174.787 176.300 0.245 0.000 1.254 372 D CA -0.445 53.641 54.000 0.143 0.000 0.810 372 D CB 2.048 42.843 40.800 -0.008 0.000 1.351 372 D HN 0.298 nan 8.370 nan 0.000 0.427 373 L N 1.535 122.841 121.223 0.138 0.000 2.482 373 L HA 0.521 4.881 4.340 0.034 0.000 0.269 373 L C -1.271 175.641 176.870 0.069 0.000 0.967 373 L CA -0.432 54.499 54.840 0.152 0.000 0.851 373 L CB 1.090 43.223 42.059 0.123 0.000 1.242 373 L HN 0.261 nan 8.230 nan 0.000 0.404 374 K N 5.565 126.055 120.400 0.150 0.000 2.375 374 K HA 0.687 5.027 4.320 0.034 0.000 0.249 374 K C -1.482 175.082 176.600 -0.060 0.000 0.942 374 K CA -0.721 55.558 56.287 -0.013 0.000 0.806 374 K CB 2.803 35.298 32.500 -0.009 0.000 1.227 374 K HN 0.446 nan 8.250 nan 0.000 0.430 375 L N 2.516 123.614 121.223 -0.208 0.000 2.346 375 L HA 0.522 4.882 4.340 0.034 0.000 0.274 375 L C -1.288 175.316 176.870 -0.444 0.000 1.007 375 L CA -1.001 53.745 54.840 -0.156 0.000 0.818 375 L CB 0.978 43.033 42.059 -0.007 0.000 1.284 375 L HN 0.559 nan 8.230 nan 0.000 0.424 376 Y N 0.919 121.260 120.300 0.069 0.000 2.333 376 Y HA 0.367 4.940 4.550 0.039 0.000 0.324 376 Y C 0.043 175.967 175.900 0.041 0.000 1.033 376 Y CA -0.697 57.434 58.100 0.053 0.000 1.224 376 Y CB 2.180 40.672 38.460 0.053 0.000 1.120 376 Y HN 0.506 nan 8.280 nan 0.000 0.457 377 S N 3.995 119.777 115.700 0.138 0.000 2.532 377 S HA 0.806 5.297 4.470 0.034 0.000 0.301 377 S C -1.227 173.433 174.600 0.099 0.000 1.083 377 S CA -0.784 57.475 58.200 0.098 0.000 1.025 377 S CB 0.989 64.210 63.200 0.034 0.000 1.056 377 S HN 0.581 nan 8.310 nan 0.000 0.494 378 L N 2.955 124.250 121.223 0.119 0.000 2.283 378 L HA 0.466 4.827 4.340 0.034 0.000 0.281 378 L C 0.545 177.475 176.870 0.100 0.000 1.033 378 L CA -0.506 54.403 54.840 0.115 0.000 0.848 378 L CB 1.008 43.160 42.059 0.155 0.000 1.226 378 L HN 0.822 nan 8.230 nan 0.000 0.429 379 E N 2.949 123.182 120.200 0.056 0.000 2.493 379 E HA 0.175 4.546 4.350 0.034 0.000 0.255 379 E C 1.064 177.693 176.600 0.049 0.000 0.999 379 E CA 0.974 57.393 56.400 0.032 0.000 0.934 379 E CB 0.484 30.197 29.700 0.020 0.000 0.940 379 E HN 0.846 nan 8.360 nan 0.000 0.473 380 G N 3.454 112.270 108.800 0.026 0.000 2.218 380 G HA2 -0.335 3.646 3.960 0.034 0.000 0.216 380 G HA3 -0.335 3.646 3.960 0.034 0.000 0.216 380 G C 0.179 175.133 174.900 0.090 0.000 0.994 380 G CA 0.322 45.454 45.100 0.053 0.000 0.637 380 G HN 0.658 nan 8.290 nan 0.000 0.505 381 Y N 0.520 120.780 120.300 -0.068 0.000 3.105 381 Y HA 0.531 5.070 4.550 -0.019 0.000 0.216 381 Y C 1.218 177.079 175.900 -0.065 0.000 0.943 381 Y CA 1.763 59.839 58.100 -0.039 0.000 1.535 381 Y CB 0.754 39.212 38.460 -0.003 0.000 1.475 381 Y HN 0.937 nan 8.280 nan 0.000 0.435 382 G N -0.553 108.176 108.800 -0.117 0.000 2.340 382 G HA2 0.448 4.429 3.960 0.034 0.000 0.299 382 G HA3 0.448 4.429 3.960 0.034 0.000 0.299 382 G C -1.683 173.223 174.900 0.010 0.000 1.291 382 G CA -0.365 44.615 45.100 -0.201 0.000 0.841 382 G HN 0.070 nan 8.290 nan 0.000 0.500 383 T N 1.147 115.700 114.554 -0.003 0.000 2.916 383 T HA 0.598 4.969 4.350 0.034 0.000 0.298 383 T C -1.736 173.001 174.700 0.062 0.000 1.031 383 T CA -0.594 61.531 62.100 0.042 0.000 0.993 383 T CB 1.890 70.758 68.868 0.000 0.000 1.045 383 T HN 0.406 nan 8.240 nan 0.000 0.454 384 D N 2.075 122.543 120.400 0.114 0.000 2.256 384 D HA 0.598 5.259 4.640 0.034 0.000 0.240 384 D C -0.539 175.841 176.300 0.134 0.000 1.062 384 D CA -0.321 53.750 54.000 0.118 0.000 0.832 384 D CB 1.821 42.708 40.800 0.146 0.000 1.135 384 D HN 0.655 nan 8.370 nan 0.000 0.484 385 A N 1.941 124.803 122.820 0.070 0.000 2.318 385 A HA 0.623 4.964 4.320 0.034 0.000 0.324 385 A C -0.616 176.995 177.584 0.045 0.000 1.170 385 A CA -0.626 51.447 52.037 0.060 0.000 0.810 385 A CB 1.042 20.043 19.000 0.001 0.000 1.198 385 A HN 0.331 nan 8.150 nan 0.000 0.484 386 V N 4.103 124.066 119.914 0.081 0.000 2.483 386 V HA 0.343 4.483 4.120 0.034 0.000 0.297 386 V C -0.327 175.731 176.094 -0.061 0.000 1.027 386 V CA -0.210 62.065 62.300 -0.043 0.000 0.855 386 V CB 1.338 33.115 31.823 -0.077 0.000 0.995 386 V HN 0.781 nan 8.190 nan 0.000 0.424 387 I N 5.011 125.503 120.570 -0.130 0.000 2.342 387 I HA 0.368 4.559 4.170 0.034 0.000 0.291 387 I C -0.902 175.105 176.117 -0.183 0.000 1.010 387 I CA -0.221 61.049 61.300 -0.050 0.000 1.308 387 I CB 0.760 38.742 38.000 -0.030 0.000 1.400 387 I HN 0.517 nan 8.210 nan 0.000 0.488 388 Y N 6.734 127.063 120.300 0.048 0.000 2.334 388 Y HA 0.586 5.159 4.550 0.039 0.000 0.336 388 Y C -0.035 175.892 175.900 0.045 0.000 0.960 388 Y CA -0.538 57.587 58.100 0.042 0.000 1.164 388 Y CB 1.223 39.715 38.460 0.053 0.000 1.155 388 Y HN 0.349 nan 8.280 nan 0.000 0.478 389 I N 4.249 124.893 120.570 0.123 0.000 2.569 389 I HA 0.306 4.497 4.170 0.034 0.000 0.296 389 I C -0.608 175.560 176.117 0.085 0.000 1.028 389 I CA -1.398 59.943 61.300 0.070 0.000 1.082 389 I CB 1.477 39.380 38.000 -0.163 0.000 1.264 389 I HN 0.362 nan 8.210 nan 0.000 0.429 390 K N 4.157 124.631 120.400 0.123 0.000 2.447 390 K HA 0.132 4.473 4.320 0.034 0.000 0.281 390 K C 0.709 177.340 176.600 0.051 0.000 1.031 390 K CA -0.003 56.340 56.287 0.094 0.000 1.019 390 K CB 1.043 33.606 32.500 0.105 0.000 0.918 390 K HN 0.780 nan 8.250 nan 0.000 0.476 391 A N 4.459 127.300 122.820 0.035 0.000 2.066 391 A HA 0.019 4.360 4.320 0.034 0.000 0.218 391 A C 0.767 178.358 177.584 0.012 0.000 1.157 391 A CA 0.761 52.806 52.037 0.014 0.000 0.670 391 A CB 0.002 19.010 19.000 0.013 0.000 0.804 391 A HN 0.582 nan 8.150 nan 0.000 0.453 392 L N 0.212 121.446 121.223 0.018 0.000 2.313 392 L HA 0.243 4.604 4.340 0.034 0.000 0.283 392 L C 1.522 178.392 176.870 -0.000 0.000 1.013 392 L CA -0.122 54.722 54.840 0.007 0.000 0.816 392 L CB 1.843 43.908 42.059 0.010 0.000 1.236 392 L HN 0.335 nan 8.230 nan 0.000 0.419 393 S N -0.507 115.183 115.700 -0.018 0.000 2.399 393 S HA -0.187 4.304 4.470 0.034 0.000 0.231 393 S C 1.713 176.293 174.600 -0.033 0.000 1.022 393 S CA 1.472 59.645 58.200 -0.046 0.000 0.983 393 S CB -0.597 62.573 63.200 -0.050 0.000 0.803 393 S HN 0.855 nan 8.310 nan 0.000 0.480 394 T N -0.967 113.579 114.554 -0.013 0.000 2.995 394 T HA 0.011 4.381 4.350 0.034 0.000 0.269 394 T C 1.046 175.754 174.700 0.014 0.000 1.091 394 T CA 1.087 63.185 62.100 -0.003 0.000 1.128 394 T CB -0.430 68.435 68.868 -0.005 0.000 0.891 394 T HN 0.254 nan 8.240 nan 0.000 0.492 395 D N 1.473 121.885 120.400 0.021 0.000 2.347 395 D HA 0.115 4.776 4.640 0.034 0.000 0.213 395 D C 0.345 176.686 176.300 0.068 0.000 0.985 395 D CA 0.313 54.339 54.000 0.042 0.000 0.879 395 D CB -0.010 40.817 40.800 0.045 0.000 0.919 395 D HN 0.339 nan 8.370 nan 0.000 0.526 396 S N 1.522 117.250 115.700 0.047 0.000 3.036 396 S HA 0.200 4.690 4.470 0.034 0.000 0.301 396 S C 0.189 174.900 174.600 0.185 0.000 1.205 396 S CA -0.350 57.891 58.200 0.068 0.000 0.999 396 S CB 0.169 63.270 63.200 -0.164 0.000 1.337 396 S HN 0.062 nan 8.310 nan 0.000 0.515 397 I N 2.245 122.970 120.570 0.258 0.000 2.404 397 I HA 0.288 4.479 4.170 0.034 0.000 0.293 397 I C 0.725 176.961 176.117 0.200 0.000 0.992 397 I CA -0.868 60.572 61.300 0.233 0.000 1.149 397 I CB 1.054 39.126 38.000 0.121 0.000 1.315 397 I HN 0.422 nan 8.210 nan 0.000 0.446 398 E N 4.413 124.677 120.200 0.105 0.000 2.608 398 E HA -0.081 4.290 4.350 0.034 0.000 0.259 398 E C 0.201 176.753 176.600 -0.080 0.000 0.951 398 E CA 0.319 56.557 56.400 -0.271 0.000 0.945 398 E CB 0.736 30.404 29.700 -0.053 0.000 0.916 398 E HN 0.326 nan 8.360 nan 0.000 0.477 399 R N 4.626 125.078 120.500 -0.081 0.000 2.215 399 R HA 0.291 4.651 4.340 0.034 0.000 0.336 399 R C -1.091 175.265 176.300 0.094 0.000 0.996 399 R CA -0.344 55.780 56.100 0.041 0.000 0.847 399 R CB 0.242 30.570 30.300 0.047 0.000 1.127 399 R HN 0.427 nan 8.270 nan 0.000 0.465 400 L N 6.221 127.492 121.223 0.080 0.000 2.365 400 L HA 0.582 4.943 4.340 0.034 0.000 0.273 400 L C -1.915 174.985 176.870 0.050 0.000 1.000 400 L CA -2.342 52.548 54.840 0.084 0.000 0.819 400 L CB 2.071 44.197 42.059 0.111 0.000 1.284 400 L HN 0.617 nan 8.230 nan 0.000 0.418 401 P HA 0.248 nan 4.420 nan 0.000 0.278 401 P C -1.055 176.284 177.300 0.065 0.000 1.238 401 P CA -0.341 62.764 63.100 0.009 0.000 0.794 401 P CB 2.293 33.957 31.700 -0.059 0.000 0.955 402 V N 3.568 123.538 119.914 0.094 0.000 2.656 402 V HA 0.330 4.470 4.120 0.034 0.000 0.307 402 V C -1.457 174.755 176.094 0.197 0.000 1.051 402 V CA -1.012 61.370 62.300 0.137 0.000 0.893 402 V CB 1.617 33.505 31.823 0.108 0.000 0.999 402 V HN 0.486 nan 8.190 nan 0.000 0.426 403 Y N 8.509 128.875 120.300 0.110 0.000 2.393 403 Y HA 0.590 5.160 4.550 0.034 0.000 0.338 403 Y C 0.194 176.164 175.900 0.117 0.000 1.029 403 Y CA 0.107 58.291 58.100 0.141 0.000 1.239 403 Y CB 0.489 39.027 38.460 0.130 0.000 1.170 403 Y HN 0.977 nan 8.280 nan 0.000 0.515 404 N N 2.415 120.831 118.700 -0.474 0.000 3.449 404 N HA 0.166 4.927 4.740 0.034 0.000 0.312 404 N C 0.082 175.381 175.510 -0.352 0.000 1.557 404 N CA -0.774 52.035 53.050 -0.403 0.000 0.864 404 N CB 0.451 38.860 38.487 -0.130 0.000 1.799 404 N HN 0.245 nan 8.380 nan 0.000 0.554 405 K N -0.120 120.172 120.400 -0.181 0.000 2.089 405 K HA -0.017 4.323 4.320 0.034 0.000 0.210 405 K C 1.614 178.273 176.600 0.098 0.000 1.048 405 K CA 2.377 58.636 56.287 -0.046 0.000 0.926 405 K CB -0.961 31.509 32.500 -0.049 0.000 0.714 405 K HN 0.588 nan 8.250 nan 0.000 0.448 406 A N 0.339 123.205 122.820 0.076 0.000 1.933 406 A HA -0.037 4.303 4.320 0.034 0.000 0.218 406 A C 2.385 180.120 177.584 0.253 0.000 1.175 406 A CA 2.012 54.134 52.037 0.142 0.000 0.628 406 A CB -1.038 18.040 19.000 0.129 0.000 0.814 406 A HN 0.491 nan 8.150 nan 0.000 0.444 407 A N -1.683 121.290 122.820 0.254 0.000 1.898 407 A HA -0.123 4.218 4.320 0.034 0.000 0.216 407 A C 2.004 179.912 177.584 0.541 0.000 1.181 407 A CA 1.424 53.721 52.037 0.432 0.000 0.620 407 A CB -0.904 18.347 19.000 0.418 0.000 0.819 407 A HN 0.833 nan 8.150 nan 0.000 0.442 408 W N 0.966 122.395 121.300 0.214 0.000 2.363 408 W HA -0.142 4.539 4.660 0.035 0.000 0.296 408 W C 2.045 178.697 176.519 0.222 0.000 1.212 408 W CA 2.049 59.558 57.345 0.275 0.000 1.260 408 W CB 0.049 29.558 29.460 0.081 0.000 1.131 408 W HN 0.209 nan 8.180 nan 0.000 0.530 409 K N -1.051 119.536 120.400 0.311 0.000 2.097 409 K HA -0.225 4.116 4.320 0.034 0.000 0.206 409 K C 1.940 178.436 176.600 -0.173 0.000 1.049 409 K CA 1.347 57.666 56.287 0.054 0.000 0.933 409 K CB -0.672 31.889 32.500 0.102 0.000 0.717 409 K HN 0.283 nan 8.250 nan 0.000 0.442 410 H N -0.554 118.378 119.070 -0.230 0.000 2.387 410 H HA -0.146 4.430 4.556 0.034 0.000 0.299 410 H C 1.755 176.728 175.328 -0.593 0.000 1.099 410 H CA 1.714 57.438 56.048 -0.540 0.000 1.315 410 H CB -0.010 29.104 29.762 -1.080 0.000 1.380 410 H HN 0.295 nan 8.280 nan 0.000 0.513 411 Y N 0.146 120.293 120.300 -0.255 0.000 2.457 411 Y HA -0.062 4.509 4.550 0.035 0.000 0.292 411 Y C 1.380 177.058 175.900 -0.369 0.000 1.125 411 Y CA 0.797 58.735 58.100 -0.271 0.000 1.254 411 Y CB 0.133 38.447 38.460 -0.245 0.000 1.012 411 Y HN 0.142 nan 8.280 nan 0.000 0.555 412 N N -1.482 116.989 118.700 -0.382 0.000 2.200 412 N HA 0.105 4.866 4.740 0.034 0.000 0.224 412 N C -0.612 174.740 175.510 -0.264 0.000 1.179 412 N CA 0.118 52.907 53.050 -0.434 0.000 0.877 412 N CB 0.941 38.875 38.487 -0.921 0.000 1.072 412 N HN -0.111 nan 8.380 nan 0.000 0.519 413 T N 0.214 114.631 114.554 -0.227 0.000 2.893 413 T HA 0.520 4.891 4.350 0.034 0.000 0.293 413 T C -0.922 173.684 174.700 -0.157 0.000 1.027 413 T CA -0.458 61.539 62.100 -0.173 0.000 0.988 413 T CB 1.199 69.957 68.868 -0.183 0.000 1.043 413 T HN 0.152 nan 8.240 nan 0.000 0.461 418 D N 0.897 121.336 120.400 0.066 0.000 2.311 418 D HA -0.152 4.509 4.640 0.034 0.000 0.212 418 D C 1.480 177.806 176.300 0.043 0.000 0.972 418 D CA 1.938 55.966 54.000 0.047 0.000 0.887 418 D CB 0.301 41.112 40.800 0.017 0.000 0.915 418 D HN 0.720 nan 8.370 nan 0.000 0.497 419 D N -1.297 119.140 120.400 0.062 0.000 2.349 419 D HA -0.065 4.596 4.640 0.034 0.000 0.224 419 D C -0.223 175.949 176.300 -0.212 0.000 1.029 419 D CA -0.022 53.947 54.000 -0.052 0.000 0.879 419 D CB -0.330 40.440 40.800 -0.050 0.000 0.906 419 D HN 0.258 nan 8.370 nan 0.000 0.528 420 W N -0.011 121.285 121.300 -0.006 0.000 2.844 420 W HA 0.411 5.093 4.660 0.037 0.000 0.340 420 W C -0.322 176.195 176.519 -0.004 0.000 1.093 420 W CA -0.993 56.349 57.345 -0.004 0.000 1.212 420 W CB 1.335 30.793 29.460 -0.003 0.000 1.422 420 W HN -0.255 nan 8.180 nan 0.000 0.515 421 C N 2.400 121.836 119.300 0.226 0.000 2.637 421 C HA 0.336 4.816 4.460 0.034 0.000 0.418 421 C C 0.716 175.793 174.990 0.145 0.000 1.319 421 C CA -0.813 58.288 59.018 0.138 0.000 1.949 421 C CB -1.025 26.773 27.740 0.096 0.000 2.639 421 C HN 0.302 nan 8.230 nan 0.000 0.594 422 V N 5.890 125.859 119.914 0.093 0.000 2.715 422 V HA 0.298 4.439 4.120 0.034 0.000 0.299 422 V C -0.825 175.300 176.094 0.051 0.000 1.054 422 V CA -0.577 61.764 62.300 0.067 0.000 1.077 422 V CB -0.085 31.767 31.823 0.047 0.000 0.972 422 V HN 0.891 nan 8.190 nan 0.000 0.484 423 P HA 0.000 nan 4.420 nan 0.000 0.216 423 P CA 0.000 63.116 63.100 0.026 0.000 0.800 423 P CB 0.000 31.711 31.700 0.019 0.000 0.726