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 1j7j_1_A DATA FIRST_RESID 3 DATA SEQUENCE HTVEVMIPEA EIKARIAELG RQITERYKDS GSEMVLVGLL RGSFMFMADL DATA SEQUENCE CREVQVPHEV DFMTASXXXX XXXXXRDVKI LKDLDEDIRG KDVLIVEDII DATA SEQUENCE DSGNTLSKVR EILGLREPKS LAICTLLDKP SRREVDVPVE FVGFSIPDEF DATA SEQUENCE VVGYGIDYAQ RYRHLPYVGK VV 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.349 175.328 0.035 0.000 0.993 3 H CA 0.000 56.084 56.048 0.059 0.000 1.023 3 H CB 0.000 29.816 29.762 0.089 0.000 1.292 4 T N 0.386 115.053 114.554 0.188 0.000 2.816 4 T HA 0.499 4.849 4.350 -0.001 0.000 0.299 4 T C -1.711 172.876 174.700 -0.188 0.000 1.230 4 T CA -0.476 61.656 62.100 0.052 0.000 1.007 4 T CB 2.011 70.898 68.868 0.032 0.000 1.289 4 T HN 0.497 nan 8.240 nan 0.000 0.508 5 V N 3.035 122.825 119.914 -0.207 0.000 2.487 5 V HA 0.548 4.667 4.120 -0.001 0.000 0.298 5 V C -0.433 175.562 176.094 -0.166 0.000 1.028 5 V CA -0.710 61.410 62.300 -0.300 0.000 0.860 5 V CB 1.585 33.120 31.823 -0.481 0.000 0.991 5 V HN 0.891 nan 8.190 nan 0.000 0.427 6 E N 2.841 122.941 120.200 -0.166 0.000 2.221 6 E HA 0.573 4.923 4.350 -0.001 0.000 0.268 6 E C -1.067 175.420 176.600 -0.188 0.000 0.933 6 E CA -0.988 55.315 56.400 -0.162 0.000 0.809 6 E CB 2.695 32.312 29.700 -0.139 0.000 1.190 6 E HN 0.400 nan 8.360 nan 0.000 0.406 7 V N 3.100 122.818 119.914 -0.327 0.000 2.585 7 V HA -0.054 4.065 4.120 -0.001 0.000 0.296 7 V C 0.782 176.748 176.094 -0.213 0.000 1.035 7 V CA 0.786 62.836 62.300 -0.417 0.000 1.084 7 V CB 0.744 32.213 31.823 -0.591 0.000 0.953 7 V HN 0.839 nan 8.190 nan 0.000 0.483 8 M N 5.042 124.555 119.600 -0.145 0.000 2.999 8 M HA 0.414 4.894 4.480 -0.001 0.000 0.246 8 M C 0.164 176.360 176.300 -0.174 0.000 1.478 8 M CA 1.032 56.249 55.300 -0.138 0.000 1.243 8 M CB 0.742 33.270 32.600 -0.120 0.000 1.213 8 M HN 0.454 nan 8.290 nan 0.000 0.564 9 I N 2.353 122.802 120.570 -0.202 0.000 2.437 9 I HA 0.383 4.552 4.170 -0.001 0.000 0.279 9 I C -2.432 173.569 176.117 -0.192 0.000 1.028 9 I CA -2.193 58.925 61.300 -0.304 0.000 1.142 9 I CB 1.206 38.842 38.000 -0.608 0.000 1.266 9 I HN 0.022 nan 8.210 nan 0.000 0.461 10 P HA -0.029 nan 4.420 nan 0.000 0.268 10 P C 0.870 178.151 177.300 -0.032 0.000 1.208 10 P CA 0.013 63.066 63.100 -0.078 0.000 0.777 10 P CB 0.860 32.511 31.700 -0.082 0.000 0.875 11 E N 2.510 122.741 120.200 0.050 0.000 2.086 11 E HA -0.309 4.040 4.350 -0.001 0.000 0.200 11 E C 1.668 178.291 176.600 0.039 0.000 1.012 11 E CA 1.820 58.262 56.400 0.069 0.000 0.812 11 E CB -0.458 29.319 29.700 0.128 0.000 0.743 11 E HN 0.479 nan 8.360 nan 0.000 0.453 12 A N 0.586 123.426 122.820 0.034 0.000 2.019 12 A HA -0.200 4.119 4.320 -0.001 0.000 0.219 12 A C 1.986 179.594 177.584 0.040 0.000 1.164 12 A CA 1.726 53.785 52.037 0.036 0.000 0.644 12 A CB -0.450 18.566 19.000 0.027 0.000 0.805 12 A HN 0.341 nan 8.150 nan 0.000 0.449 13 E N 0.411 120.627 120.200 0.027 0.000 2.076 13 E HA -0.054 4.296 4.350 -0.001 0.000 0.190 13 E C 1.671 178.365 176.600 0.157 0.000 0.979 13 E CA 1.059 57.505 56.400 0.078 0.000 0.807 13 E CB -0.413 29.312 29.700 0.042 0.000 0.761 13 E HN 0.622 nan 8.360 nan 0.000 0.454 14 I N 0.717 121.316 120.570 0.047 0.000 2.208 14 I HA -0.286 3.884 4.170 -0.001 0.000 0.245 14 I C 2.588 178.756 176.117 0.085 0.000 1.097 14 I CA 1.463 62.787 61.300 0.041 0.000 1.363 14 I CB -0.345 37.490 38.000 -0.275 0.000 1.051 14 I HN 0.136 nan 8.210 nan 0.000 0.413 15 K N 1.377 121.819 120.400 0.069 0.000 2.026 15 K HA -0.207 4.113 4.320 -0.001 0.000 0.208 15 K C 2.233 178.882 176.600 0.081 0.000 1.048 15 K CA 1.647 57.986 56.287 0.087 0.000 0.929 15 K CB -0.147 32.400 32.500 0.079 0.000 0.713 15 K HN 0.288 nan 8.250 nan 0.000 0.439 16 A N 1.285 124.150 122.820 0.074 0.000 1.902 16 A HA -0.180 4.140 4.320 -0.001 0.000 0.217 16 A C 2.109 179.722 177.584 0.048 0.000 1.181 16 A CA 1.703 53.775 52.037 0.058 0.000 0.623 16 A CB -0.527 18.506 19.000 0.054 0.000 0.818 16 A HN 0.323 nan 8.150 nan 0.000 0.443 17 R N 0.268 120.807 120.500 0.065 0.000 2.092 17 R HA 0.041 4.380 4.340 -0.001 0.000 0.231 17 R C 1.723 178.027 176.300 0.007 0.000 1.119 17 R CA 1.521 57.608 56.100 -0.022 0.000 0.970 17 R CB -0.646 29.559 30.300 -0.157 0.000 0.864 17 R HN 0.574 nan 8.270 nan 0.000 0.440 18 I N 0.100 120.719 120.570 0.082 0.000 2.315 18 I HA -0.180 3.989 4.170 -0.001 0.000 0.248 18 I C 2.129 178.284 176.117 0.063 0.000 1.117 18 I CA 1.197 62.571 61.300 0.123 0.000 1.404 18 I CB -0.502 37.613 38.000 0.192 0.000 1.071 18 I HN 0.266 nan 8.210 nan 0.000 0.419 19 A N 0.706 123.556 122.820 0.050 0.000 1.972 19 A HA -0.201 4.119 4.320 -0.001 0.000 0.219 19 A C 2.169 179.763 177.584 0.016 0.000 1.169 19 A CA 1.522 53.577 52.037 0.031 0.000 0.635 19 A CB -0.437 18.582 19.000 0.032 0.000 0.810 19 A HN 0.469 nan 8.150 nan 0.000 0.446 20 E N -0.126 120.081 120.200 0.012 0.000 2.046 20 E HA -0.078 4.272 4.350 -0.001 0.000 0.190 20 E C 1.940 178.546 176.600 0.009 0.000 0.982 20 E CA 0.933 57.337 56.400 0.006 0.000 0.800 20 E CB -0.315 29.380 29.700 -0.009 0.000 0.756 20 E HN 0.595 nan 8.360 nan 0.000 0.449 21 L N 0.843 122.071 121.223 0.008 0.000 2.043 21 L HA -0.171 4.169 4.340 -0.001 0.000 0.212 21 L C 2.591 179.425 176.870 -0.061 0.000 1.075 21 L CA 1.361 56.202 54.840 0.001 0.000 0.752 21 L CB -0.756 41.323 42.059 0.033 0.000 0.891 21 L HN 0.260 nan 8.230 nan 0.000 0.432 22 G N -0.326 108.446 108.800 -0.046 0.000 2.421 22 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.216 22 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.216 22 G C 1.721 176.597 174.900 -0.040 0.000 1.171 22 G CA 0.506 45.567 45.100 -0.066 0.000 0.775 22 G HN 0.294 nan 8.290 nan 0.000 0.543 23 R N -0.169 120.325 120.500 -0.009 0.000 2.081 23 R HA -0.056 4.284 4.340 -0.001 0.000 0.235 23 R C 2.660 178.972 176.300 0.019 0.000 1.131 23 R CA 1.448 57.553 56.100 0.007 0.000 0.960 23 R CB -0.415 29.893 30.300 0.014 0.000 0.856 23 R HN 0.467 nan 8.270 nan 0.000 0.436 24 Q N 0.945 120.763 119.800 0.030 0.000 2.084 24 Q HA -0.151 4.189 4.340 -0.001 0.000 0.202 24 Q C 2.038 178.094 176.000 0.093 0.000 0.978 24 Q CA 1.434 57.288 55.803 0.086 0.000 0.844 24 Q CB 0.017 28.843 28.738 0.148 0.000 0.898 24 Q HN 0.365 nan 8.270 nan 0.000 0.426 25 I N 0.131 120.671 120.570 -0.049 0.000 2.315 25 I HA -0.231 3.938 4.170 -0.001 0.000 0.248 25 I C 2.145 178.315 176.117 0.088 0.000 1.117 25 I CA 1.197 62.443 61.300 -0.091 0.000 1.404 25 I CB -0.214 37.572 38.000 -0.357 0.000 1.071 25 I HN 0.227 nan 8.210 nan 0.000 0.419 26 T N 0.062 114.631 114.554 0.026 0.000 2.746 26 T HA -0.153 4.197 4.350 -0.001 0.000 0.267 26 T C 1.846 176.588 174.700 0.071 0.000 1.039 26 T CA 1.137 63.267 62.100 0.050 0.000 1.142 26 T CB -0.138 68.743 68.868 0.021 0.000 0.866 26 T HN 0.257 nan 8.240 nan 0.000 0.444 27 E N 1.001 121.235 120.200 0.057 0.000 2.051 27 E HA -0.086 4.264 4.350 -0.001 0.000 0.192 27 E C 2.385 179.000 176.600 0.025 0.000 0.991 27 E CA 0.983 57.407 56.400 0.041 0.000 0.799 27 E CB -0.273 29.449 29.700 0.036 0.000 0.748 27 E HN 0.267 nan 8.360 nan 0.000 0.449 28 R N -0.253 120.266 120.500 0.031 0.000 2.127 28 R HA -0.148 4.192 4.340 -0.001 0.000 0.238 28 R C 1.621 177.751 176.300 -0.283 0.000 1.134 28 R CA 1.433 57.468 56.100 -0.108 0.000 0.975 28 R CB -0.337 29.918 30.300 -0.074 0.000 0.865 28 R HN 0.218 nan 8.270 nan 0.000 0.447 29 Y N -0.150 120.165 120.300 0.025 0.000 2.462 29 Y HA 0.190 4.739 4.550 -0.001 0.000 0.253 29 Y C 1.817 177.720 175.900 0.005 0.000 1.095 29 Y CA 0.322 58.428 58.100 0.010 0.000 1.283 29 Y CB -0.018 38.432 38.460 -0.017 0.000 1.138 29 Y HN 0.032 nan 8.280 nan 0.000 0.522 30 K N 1.331 121.807 120.400 0.126 0.000 2.090 30 K HA -0.297 4.023 4.320 -0.001 0.000 0.218 30 K C 0.429 177.065 176.600 0.060 0.000 1.055 30 K CA 2.679 59.014 56.287 0.079 0.000 0.941 30 K CB -0.484 32.046 32.500 0.049 0.000 0.722 30 K HN 0.379 nan 8.250 nan 0.000 0.458 31 D N 0.025 120.449 120.400 0.040 0.000 2.325 31 D HA -0.005 4.635 4.640 -0.001 0.000 0.225 31 D C 1.453 177.772 176.300 0.032 0.000 1.096 31 D CA 0.298 54.315 54.000 0.029 0.000 0.844 31 D CB 0.652 41.459 40.800 0.012 0.000 0.925 31 D HN 0.236 nan 8.370 nan 0.000 0.513 32 S N 0.041 115.774 115.700 0.055 0.000 2.357 32 S HA 0.104 4.573 4.470 -0.001 0.000 0.221 32 S C 1.996 176.627 174.600 0.052 0.000 1.031 32 S CA 1.885 60.121 58.200 0.061 0.000 0.982 32 S CB -0.562 62.709 63.200 0.118 0.000 0.853 32 S HN 0.543 nan 8.310 nan 0.000 0.458 33 G N 0.244 109.077 108.800 0.055 0.000 2.320 33 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.242 33 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.242 33 G C 0.445 175.368 174.900 0.039 0.000 1.033 33 G CA 0.573 45.697 45.100 0.040 0.000 0.620 33 G HN 0.723 nan 8.290 nan 0.000 0.517 34 S N 1.036 116.764 115.700 0.047 0.000 2.596 34 S HA 0.431 4.901 4.470 -0.001 0.000 0.260 34 S C 0.460 175.082 174.600 0.037 0.000 1.336 34 S CA -0.160 58.064 58.200 0.040 0.000 0.993 34 S CB 0.868 64.096 63.200 0.047 0.000 0.923 34 S HN 0.553 nan 8.310 nan 0.000 0.567 35 E N 0.498 120.712 120.200 0.024 0.000 2.373 35 E HA 0.284 4.634 4.350 -0.001 0.000 0.263 35 E C -0.357 176.248 176.600 0.009 0.000 1.073 35 E CA 0.033 56.442 56.400 0.016 0.000 0.894 35 E CB 0.640 30.344 29.700 0.007 0.000 1.008 35 E HN 0.403 nan 8.360 nan 0.000 0.420 36 M N 2.366 121.967 119.600 0.001 0.000 2.465 36 M HA 0.441 4.920 4.480 -0.001 0.000 0.316 36 M C -1.841 174.439 176.300 -0.034 0.000 1.121 36 M CA -0.809 54.462 55.300 -0.048 0.000 0.934 36 M CB 1.625 34.169 32.600 -0.094 0.000 1.692 36 M HN 0.259 nan 8.290 nan 0.000 0.444 37 V N 5.002 124.862 119.914 -0.091 0.000 2.577 37 V HA 0.467 4.587 4.120 -0.001 0.000 0.303 37 V C -1.090 174.913 176.094 -0.153 0.000 1.042 37 V CA -0.773 61.480 62.300 -0.078 0.000 0.872 37 V CB 1.800 33.585 31.823 -0.062 0.000 0.998 37 V HN 0.720 nan 8.190 nan 0.000 0.423 38 L N 5.274 126.401 121.223 -0.160 0.000 2.275 38 L HA 0.597 4.936 4.340 -0.001 0.000 0.288 38 L C -0.188 176.534 176.870 -0.247 0.000 1.046 38 L CA 0.035 54.729 54.840 -0.243 0.000 0.805 38 L CB 1.784 43.663 42.059 -0.299 0.000 1.193 38 L HN 0.458 nan 8.230 nan 0.000 0.426 39 V N 3.186 122.967 119.914 -0.222 0.000 2.378 39 V HA 0.715 4.834 4.120 -0.001 0.000 0.288 39 V C 0.541 176.517 176.094 -0.198 0.000 1.016 39 V CA -0.636 61.532 62.300 -0.220 0.000 0.840 39 V CB 1.284 33.041 31.823 -0.109 0.000 0.994 39 V HN 0.825 nan 8.190 nan 0.000 0.431 40 G N 4.264 112.875 108.800 -0.315 0.000 2.410 40 G HA2 0.691 4.650 3.960 -0.001 0.000 0.330 40 G HA3 0.691 4.650 3.960 -0.001 0.000 0.330 40 G C -0.815 174.191 174.900 0.176 0.000 1.142 40 G CA -0.779 44.295 45.100 -0.043 0.000 0.902 40 G HN 0.606 nan 8.290 nan 0.000 0.491 41 L N 1.772 123.121 121.223 0.210 0.000 2.265 41 L HA 0.356 4.695 4.340 -0.001 0.000 0.289 41 L C 0.119 177.132 176.870 0.239 0.000 1.033 41 L CA -0.497 54.463 54.840 0.200 0.000 0.814 41 L CB 1.119 43.261 42.059 0.140 0.000 1.203 41 L HN 0.204 nan 8.230 nan 0.000 0.423 42 L N 3.345 124.701 121.223 0.221 0.000 2.418 42 L HA 0.318 4.658 4.340 -0.001 0.000 0.265 42 L C 1.339 178.279 176.870 0.116 0.000 1.143 42 L CA -0.261 54.674 54.840 0.159 0.000 0.809 42 L CB 1.269 43.363 42.059 0.059 0.000 1.124 42 L HN 0.656 nan 8.230 nan 0.000 0.456 43 R N 1.216 121.780 120.500 0.106 0.000 2.223 43 R HA 0.034 4.373 4.340 -0.001 0.000 0.198 43 R C 2.021 178.485 176.300 0.272 0.000 0.984 43 R CA 0.650 56.826 56.100 0.126 0.000 1.018 43 R CB -0.026 30.311 30.300 0.062 0.000 0.945 43 R HN 0.979 nan 8.270 nan 0.000 0.479 44 G N 0.612 109.541 108.800 0.214 0.000 2.505 44 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.220 44 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.220 44 G C 1.215 176.235 174.900 0.201 0.000 1.145 44 G CA 1.154 46.376 45.100 0.204 0.000 0.761 44 G HN 0.245 nan 8.290 nan 0.000 0.571 45 S N 0.629 116.480 115.700 0.253 0.000 2.603 45 S HA 0.100 4.569 4.470 -0.001 0.000 0.220 45 S C 1.626 176.375 174.600 0.248 0.000 0.967 45 S CA 0.507 58.865 58.200 0.265 0.000 0.920 45 S CB -0.287 63.090 63.200 0.296 0.000 0.773 45 S HN 0.614 nan 8.310 nan 0.000 0.529 46 F N 1.378 121.425 119.950 0.161 0.000 2.134 46 F HA -0.015 4.512 4.527 -0.001 0.000 0.299 46 F C 2.055 177.900 175.800 0.075 0.000 1.097 46 F CA 1.142 59.216 58.000 0.123 0.000 1.264 46 F CB -0.524 38.428 39.000 -0.080 0.000 1.001 46 F HN 0.166 nan 8.300 nan 0.000 0.479 47 M N -0.545 118.242 119.600 -1.354 0.000 2.099 47 M HA -0.103 4.377 4.480 -0.001 0.000 0.262 47 M C 2.201 178.251 176.300 -0.417 0.000 1.067 47 M CA 1.753 56.440 55.300 -1.022 0.000 1.124 47 M CB -0.451 31.318 32.600 -1.385 0.000 1.353 47 M HN 0.327 nan 8.290 nan 0.000 0.410 48 F N 0.929 120.656 119.950 -0.372 0.000 2.134 48 F HA -0.237 4.290 4.527 -0.000 0.000 0.299 48 F C 2.106 177.935 175.800 0.048 0.000 1.097 48 F CA 1.846 59.884 58.000 0.064 0.000 1.264 48 F CB -0.697 38.417 39.000 0.190 0.000 1.001 48 F HN 0.231 nan 8.300 nan 0.000 0.479 49 M N 1.021 120.596 119.600 -0.042 0.000 2.080 49 M HA -0.063 4.416 4.480 -0.001 0.000 0.260 49 M C 2.309 178.577 176.300 -0.053 0.000 1.068 49 M CA 2.291 57.515 55.300 -0.127 0.000 1.109 49 M CB -1.223 31.416 32.600 0.065 0.000 1.342 49 M HN 0.139 nan 8.290 nan 0.000 0.405 50 A N -0.059 122.784 122.820 0.037 0.000 1.892 50 A HA -0.225 4.094 4.320 -0.001 0.000 0.218 50 A C 1.920 179.524 177.584 0.034 0.000 1.188 50 A CA 2.395 54.466 52.037 0.056 0.000 0.631 50 A CB -1.281 17.755 19.000 0.060 0.000 0.822 50 A HN 0.627 nan 8.150 nan 0.000 0.447 51 D N -0.900 119.531 120.400 0.051 0.000 2.149 51 D HA -0.051 4.589 4.640 -0.001 0.000 0.201 51 D C 1.838 178.157 176.300 0.033 0.000 0.972 51 D CA 0.999 55.058 54.000 0.098 0.000 0.835 51 D CB -0.354 40.593 40.800 0.245 0.000 0.966 51 D HN 0.342 nan 8.370 nan 0.000 0.476 52 L N 1.153 122.322 121.223 -0.091 0.000 2.027 52 L HA -0.117 4.223 4.340 -0.001 0.000 0.206 52 L C 2.501 179.275 176.870 -0.160 0.000 1.074 52 L CA 1.563 56.274 54.840 -0.214 0.000 0.745 52 L CB -0.710 40.980 42.059 -0.616 0.000 0.898 52 L HN 0.279 nan 8.230 nan 0.000 0.433 53 C N -0.761 118.463 119.300 -0.128 0.000 2.411 53 C HA -0.113 4.346 4.460 -0.001 0.000 0.279 53 C C 2.608 177.637 174.990 0.066 0.000 1.288 53 C CA 0.664 59.677 59.018 -0.008 0.000 1.764 53 C CB -1.597 26.210 27.740 0.111 0.000 1.974 53 C HN 0.515 nan 8.230 nan 0.000 0.498 54 R N 0.807 121.326 120.500 0.030 0.000 2.235 54 R HA 0.007 4.347 4.340 -0.001 0.000 0.213 54 R C 1.654 177.971 176.300 0.028 0.000 1.059 54 R CA 0.974 57.095 56.100 0.035 0.000 0.997 54 R CB -0.123 30.197 30.300 0.034 0.000 0.884 54 R HN 0.620 nan 8.270 nan 0.000 0.462 55 E N -0.056 120.148 120.200 0.007 0.000 2.481 55 E HA 0.065 4.415 4.350 -0.001 0.000 0.198 55 E C -0.299 176.289 176.600 -0.021 0.000 1.027 55 E CA 0.158 56.557 56.400 -0.001 0.000 0.900 55 E CB 0.848 30.546 29.700 -0.002 0.000 0.993 55 E HN -0.041 nan 8.360 nan 0.000 0.482 56 V N 3.365 123.262 119.914 -0.028 0.000 2.320 56 V HA 0.061 4.181 4.120 -0.001 0.000 0.265 56 V C 0.622 176.735 176.094 0.031 0.000 1.048 56 V CA -0.200 62.063 62.300 -0.062 0.000 0.865 56 V CB 1.152 32.831 31.823 -0.241 0.000 1.043 56 V HN -0.008 nan 8.190 nan 0.000 0.474 57 Q N 3.726 123.538 119.800 0.021 0.000 2.404 57 Q HA 0.204 4.544 4.340 -0.001 0.000 0.272 57 Q C -0.301 175.730 176.000 0.052 0.000 0.939 57 Q CA 0.149 55.975 55.803 0.039 0.000 0.945 57 Q CB 0.431 29.184 28.738 0.025 0.000 1.195 57 Q HN 0.544 nan 8.270 nan 0.000 0.415 58 V N 1.228 121.192 119.914 0.083 0.000 2.656 58 V HA 0.365 4.484 4.120 -0.001 0.000 0.307 58 V C -2.323 173.876 176.094 0.175 0.000 1.051 58 V CA -2.265 60.090 62.300 0.091 0.000 0.893 58 V CB 2.290 34.148 31.823 0.059 0.000 0.999 58 V HN 0.103 nan 8.190 nan 0.000 0.426 59 P HA 0.327 nan 4.420 nan 0.000 0.267 59 P C -1.090 176.261 177.300 0.086 0.000 1.205 59 P CA 0.438 63.557 63.100 0.031 0.000 0.765 59 P CB 0.109 31.812 31.700 0.005 0.000 0.828 60 H N -0.854 118.177 119.070 -0.065 0.000 2.950 60 H HA 0.594 5.149 4.556 -0.001 0.000 0.307 60 H C -1.222 174.058 175.328 -0.080 0.000 1.403 60 H CA -1.008 54.988 56.048 -0.087 0.000 1.145 60 H CB 0.848 30.531 29.762 -0.131 0.000 1.844 60 H HN 0.105 nan 8.280 nan 0.000 0.515 61 E N 0.431 120.629 120.200 -0.003 0.000 2.232 61 E HA 0.540 4.890 4.350 -0.001 0.000 0.264 61 E C -0.977 175.635 176.600 0.019 0.000 0.973 61 E CA -0.977 55.392 56.400 -0.051 0.000 0.849 61 E CB 2.526 32.204 29.700 -0.037 0.000 1.198 61 E HN 0.428 nan 8.360 nan 0.000 0.407 62 V N 2.291 122.180 119.914 -0.041 0.000 2.540 62 V HA 0.384 4.504 4.120 -0.001 0.000 0.302 62 V C -0.338 175.655 176.094 -0.169 0.000 1.035 62 V CA -0.659 61.574 62.300 -0.111 0.000 0.873 62 V CB 1.975 33.747 31.823 -0.085 0.000 0.992 62 V HN 0.561 nan 8.190 nan 0.000 0.428 63 D N 1.960 122.165 120.400 -0.325 0.000 2.579 63 D HA 0.640 5.279 4.640 -0.001 0.000 0.257 63 D C -1.609 174.395 176.300 -0.494 0.000 1.176 63 D CA -0.212 53.653 54.000 -0.226 0.000 0.914 63 D CB 2.480 43.226 40.800 -0.090 0.000 1.431 63 D HN 0.229 nan 8.370 nan 0.000 0.454 64 F N 0.332 120.294 119.950 0.019 0.000 2.613 64 F HA 0.573 5.100 4.527 -0.001 0.000 0.314 64 F C 0.157 175.972 175.800 0.024 0.000 1.075 64 F CA -0.867 57.149 58.000 0.027 0.000 0.945 64 F CB 1.865 40.885 39.000 0.035 0.000 1.310 64 F HN 0.212 nan 8.300 nan 0.000 0.467 65 M N 0.009 119.751 119.600 0.237 0.000 2.569 65 M HA 0.769 5.249 4.480 -0.001 0.000 0.279 65 M C -1.822 174.559 176.300 0.135 0.000 1.253 65 M CA -0.512 54.874 55.300 0.143 0.000 0.867 65 M CB 2.543 35.195 32.600 0.086 0.000 1.727 65 M HN 0.430 nan 8.290 nan 0.000 0.467 66 T N 1.673 116.282 114.554 0.092 0.000 2.841 66 T HA 0.833 5.182 4.350 -0.001 0.000 0.285 66 T C -0.574 174.160 174.700 0.058 0.000 0.991 66 T CA -0.476 61.668 62.100 0.074 0.000 0.966 66 T CB 1.561 70.461 68.868 0.053 0.000 0.962 66 T HN 0.838 nan 8.240 nan 0.000 0.438 67 A N 2.657 125.512 122.820 0.058 0.000 2.468 67 A HA 1.064 5.383 4.320 -0.001 0.000 0.270 67 A C -0.043 177.566 177.584 0.043 0.000 1.217 67 A CA -0.360 51.706 52.037 0.048 0.000 0.908 67 A CB 1.151 20.181 19.000 0.050 0.000 1.423 67 A HN 1.697 nan 8.150 nan 0.000 0.459 79 D N 0.903 121.311 120.400 0.013 0.000 2.382 79 D HA 0.174 4.813 4.640 -0.001 0.000 0.240 79 D C -0.163 176.148 176.300 0.017 0.000 1.146 79 D CA -0.083 53.925 54.000 0.015 0.000 0.897 79 D CB 0.941 41.749 40.800 0.013 0.000 1.197 79 D HN 0.066 nan 8.370 nan 0.000 0.432 80 V N 2.735 122.661 119.914 0.019 0.000 2.385 80 V HA 0.155 4.275 4.120 -0.001 0.000 0.269 80 V C 0.543 176.651 176.094 0.022 0.000 1.043 80 V CA -0.162 62.152 62.300 0.023 0.000 0.906 80 V CB 0.429 32.267 31.823 0.025 0.000 0.995 80 V HN 0.293 nan 8.190 nan 0.000 0.467 81 K N 4.889 125.303 120.400 0.023 0.000 2.267 81 K HA 0.608 4.927 4.320 -0.001 0.000 0.246 81 K C -1.083 175.533 176.600 0.025 0.000 0.954 81 K CA -1.002 55.298 56.287 0.022 0.000 0.824 81 K CB 2.298 34.809 32.500 0.018 0.000 1.167 81 K HN 0.358 nan 8.250 nan 0.000 0.431 82 I N 4.069 124.654 120.570 0.024 0.000 2.322 82 I HA 0.062 4.232 4.170 -0.001 0.000 0.292 82 I C 1.192 177.324 176.117 0.025 0.000 1.060 82 I CA 0.091 61.407 61.300 0.028 0.000 1.309 82 I CB 0.094 38.110 38.000 0.027 0.000 1.415 82 I HN 0.595 nan 8.210 nan 0.000 0.492 83 L N 4.287 125.527 121.223 0.028 0.000 2.307 83 L HA 0.067 4.407 4.340 -0.001 0.000 0.211 83 L C 0.625 177.508 176.870 0.023 0.000 1.099 83 L CA 0.669 55.523 54.840 0.022 0.000 0.816 83 L CB -0.190 41.882 42.059 0.021 0.000 0.952 83 L HN 0.487 nan 8.230 nan 0.000 0.455 84 K N 0.224 120.643 120.400 0.032 0.000 2.656 84 K HA 0.238 4.557 4.320 -0.001 0.000 0.253 84 K C -1.266 175.361 176.600 0.046 0.000 1.002 84 K CA -0.336 55.972 56.287 0.036 0.000 0.880 84 K CB 1.144 33.667 32.500 0.037 0.000 1.232 84 K HN -0.215 nan 8.250 nan 0.000 0.456 85 D N 2.255 122.678 120.400 0.039 0.000 2.411 85 D HA 0.221 4.860 4.640 -0.001 0.000 0.251 85 D C -0.151 176.177 176.300 0.046 0.000 1.201 85 D CA -0.364 53.660 54.000 0.039 0.000 0.996 85 D CB 0.787 41.604 40.800 0.028 0.000 1.101 85 D HN 0.399 nan 8.370 nan 0.000 0.504 86 L N 1.690 122.936 121.223 0.039 0.000 2.467 86 L HA 0.030 4.370 4.340 -0.001 0.000 0.270 86 L C 1.464 178.353 176.870 0.032 0.000 1.205 86 L CA 0.561 55.422 54.840 0.036 0.000 0.828 86 L CB 0.248 42.317 42.059 0.018 0.000 1.101 86 L HN 0.333 nan 8.230 nan 0.000 0.479 87 D N 0.120 120.541 120.400 0.035 0.000 2.240 87 D HA -0.002 4.638 4.640 -0.001 0.000 0.206 87 D C 0.409 176.719 176.300 0.016 0.000 0.963 87 D CA 0.559 54.576 54.000 0.028 0.000 0.863 87 D CB 0.364 41.185 40.800 0.037 0.000 0.973 87 D HN 0.468 nan 8.370 nan 0.000 0.501 88 E N 1.009 121.215 120.200 0.010 0.000 2.318 88 E HA 0.156 4.506 4.350 -0.001 0.000 0.265 88 E C -0.490 176.111 176.600 0.001 0.000 1.069 88 E CA -0.284 56.117 56.400 0.002 0.000 0.893 88 E CB 0.897 30.593 29.700 -0.008 0.000 1.076 88 E HN -0.106 nan 8.360 nan 0.000 0.414 89 D N 1.700 122.100 120.400 0.001 0.000 2.225 89 D HA 0.204 4.844 4.640 -0.001 0.000 0.249 89 D C 0.705 177.005 176.300 -0.001 0.000 1.052 89 D CA -0.099 53.902 54.000 0.002 0.000 0.909 89 D CB 1.111 41.913 40.800 0.003 0.000 1.186 89 D HN 0.478 nan 8.370 nan 0.000 0.431 90 I N -1.402 119.169 120.570 0.001 0.000 4.240 90 I HA 0.233 4.402 4.170 -0.001 0.000 0.331 90 I C 0.754 176.874 176.117 0.005 0.000 1.381 90 I CA -0.510 60.790 61.300 -0.001 0.000 1.136 90 I CB 0.405 38.403 38.000 -0.004 0.000 1.137 90 I HN 0.026 nan 8.210 nan 0.000 0.411 91 R N 2.701 123.206 120.500 0.007 0.000 2.486 91 R HA 0.181 4.521 4.340 -0.001 0.000 0.303 91 R C 1.223 177.530 176.300 0.011 0.000 0.958 91 R CA 1.562 57.668 56.100 0.010 0.000 1.077 91 R CB 0.001 30.306 30.300 0.009 0.000 0.921 91 R HN 0.612 nan 8.270 nan 0.000 0.406 92 G N 3.017 111.826 108.800 0.015 0.000 2.162 92 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.260 92 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.260 92 G C -0.266 174.647 174.900 0.022 0.000 0.976 92 G CA 0.600 45.711 45.100 0.018 0.000 0.655 92 G HN 0.582 nan 8.290 nan 0.000 0.533 93 K N 0.299 120.711 120.400 0.019 0.000 2.221 93 K HA 0.460 4.780 4.320 -0.001 0.000 0.243 93 K C -0.881 175.735 176.600 0.027 0.000 0.968 93 K CA -1.012 55.286 56.287 0.018 0.000 0.846 93 K CB 1.151 33.652 32.500 0.003 0.000 1.141 93 K HN 0.030 nan 8.250 nan 0.000 0.434 94 D N 1.616 122.035 120.400 0.031 0.000 2.312 94 D HA 0.170 4.809 4.640 -0.001 0.000 0.252 94 D C -0.698 175.574 176.300 -0.046 0.000 1.150 94 D CA -0.009 54.022 54.000 0.052 0.000 0.870 94 D CB 1.423 42.290 40.800 0.111 0.000 1.153 94 D HN 0.011 nan 8.370 nan 0.000 0.457 95 V N 3.378 123.278 119.914 -0.022 0.000 2.540 95 V HA 0.315 4.434 4.120 -0.001 0.000 0.302 95 V C -0.400 175.650 176.094 -0.073 0.000 1.035 95 V CA -0.891 61.370 62.300 -0.066 0.000 0.873 95 V CB 2.040 33.849 31.823 -0.023 0.000 0.992 95 V HN 0.291 nan 8.190 nan 0.000 0.428 96 L N 6.524 127.655 121.223 -0.153 0.000 2.342 96 L HA 0.624 4.964 4.340 -0.001 0.000 0.276 96 L C -0.434 176.374 176.870 -0.103 0.000 0.997 96 L CA 0.092 54.856 54.840 -0.127 0.000 0.838 96 L CB 1.108 42.997 42.059 -0.284 0.000 1.224 96 L HN 0.544 nan 8.230 nan 0.000 0.416 97 I N 5.315 125.871 120.570 -0.023 0.000 2.529 97 I HA 0.239 4.409 4.170 -0.001 0.000 0.284 97 I C -0.405 175.717 176.117 0.007 0.000 1.082 97 I CA -0.374 60.921 61.300 -0.009 0.000 1.406 97 I CB 1.153 39.175 38.000 0.035 0.000 1.405 97 I HN 0.276 nan 8.210 nan 0.000 0.548 98 V N 6.239 126.149 119.914 -0.008 0.000 2.350 98 V HA 0.348 4.467 4.120 -0.001 0.000 0.285 98 V C -0.041 176.152 176.094 0.165 0.000 1.014 98 V CA -0.624 61.696 62.300 0.032 0.000 0.831 98 V CB 1.324 33.057 31.823 -0.150 0.000 1.000 98 V HN 0.591 nan 8.190 nan 0.000 0.433 99 E N 2.725 123.087 120.200 0.270 0.000 2.221 99 E HA 0.335 4.685 4.350 -0.001 0.000 0.268 99 E C 0.151 176.947 176.600 0.326 0.000 0.933 99 E CA -0.473 56.081 56.400 0.256 0.000 0.809 99 E CB 2.206 32.012 29.700 0.177 0.000 1.190 99 E HN 0.778 nan 8.360 nan 0.000 0.406 100 D N 1.559 122.089 120.400 0.217 0.000 2.201 100 D HA 0.054 4.693 4.640 -0.001 0.000 0.209 100 D C 0.906 177.227 176.300 0.034 0.000 0.961 100 D CA 0.406 54.477 54.000 0.118 0.000 0.861 100 D CB 0.858 41.738 40.800 0.133 0.000 0.997 100 D HN 0.311 nan 8.370 nan 0.000 0.486 101 I N -0.373 120.239 120.570 0.070 0.000 2.775 101 I HA 0.362 4.531 4.170 -0.001 0.000 0.295 101 I C -1.760 174.396 176.117 0.065 0.000 1.287 101 I CA -0.974 60.358 61.300 0.053 0.000 1.029 101 I CB 2.407 40.437 38.000 0.050 0.000 1.282 101 I HN -0.214 nan 8.210 nan 0.000 0.426 102 I N 6.609 127.213 120.570 0.056 0.000 2.433 102 I HA 0.405 4.574 4.170 -0.001 0.000 0.292 102 I C -0.746 175.396 176.117 0.041 0.000 1.001 102 I CA -0.272 61.060 61.300 0.054 0.000 1.119 102 I CB 1.753 39.787 38.000 0.056 0.000 1.289 102 I HN 0.682 nan 8.210 nan 0.000 0.438 103 D N 2.056 122.477 120.400 0.036 0.000 3.000 103 D HA -0.049 4.590 4.640 -0.001 0.000 0.190 103 D C 1.683 177.996 176.300 0.022 0.000 1.503 103 D CA 0.476 54.492 54.000 0.025 0.000 1.496 103 D CB -0.432 40.380 40.800 0.020 0.000 1.163 103 D HN 0.368 nan 8.370 nan 0.000 0.231 104 S N -0.038 115.675 115.700 0.021 0.000 2.368 104 S HA 0.113 4.582 4.470 -0.001 0.000 0.225 104 S C 2.141 176.755 174.600 0.022 0.000 1.030 104 S CA 2.092 60.303 58.200 0.018 0.000 0.999 104 S CB -1.066 62.144 63.200 0.017 0.000 0.844 104 S HN 1.161 nan 8.310 nan 0.000 0.459 105 G N 1.392 110.210 108.800 0.029 0.000 2.179 105 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.260 105 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.260 105 G C 0.782 175.700 174.900 0.030 0.000 0.977 105 G CA 0.529 45.648 45.100 0.032 0.000 0.641 105 G HN 0.521 nan 8.290 nan 0.000 0.533 106 N N 0.696 119.413 118.700 0.027 0.000 2.013 106 N HA -0.107 4.633 4.740 -0.001 0.000 0.195 106 N C 2.282 177.810 175.510 0.029 0.000 1.051 106 N CA 2.134 55.199 53.050 0.025 0.000 0.851 106 N CB -0.933 37.567 38.487 0.022 0.000 1.044 106 N HN 0.448 nan 8.380 nan 0.000 0.422 107 T N 2.490 117.064 114.554 0.034 0.000 2.665 107 T HA -0.128 4.221 4.350 -0.001 0.000 0.268 107 T C 1.976 176.701 174.700 0.041 0.000 1.035 107 T CA 0.730 62.853 62.100 0.038 0.000 1.151 107 T CB -0.446 68.448 68.868 0.044 0.000 0.862 107 T HN 0.029 nan 8.240 nan 0.000 0.438 108 L N 1.929 123.179 121.223 0.046 0.000 2.042 108 L HA -0.116 4.223 4.340 -0.001 0.000 0.210 108 L C 2.682 179.577 176.870 0.041 0.000 1.076 108 L CA 2.219 57.089 54.840 0.049 0.000 0.749 108 L CB -1.238 40.854 42.059 0.055 0.000 0.893 108 L HN 0.417 nan 8.230 nan 0.000 0.432 109 S N -1.576 114.145 115.700 0.035 0.000 2.402 109 S HA -0.187 4.282 4.470 -0.001 0.000 0.229 109 S C 1.938 176.555 174.600 0.028 0.000 1.021 109 S CA 0.953 59.170 58.200 0.030 0.000 0.974 109 S CB -0.449 62.765 63.200 0.025 0.000 0.800 109 S HN 0.490 nan 8.310 nan 0.000 0.484 110 K N 0.845 121.261 120.400 0.028 0.000 2.062 110 K HA 0.069 4.389 4.320 -0.001 0.000 0.205 110 K C 2.141 178.757 176.600 0.028 0.000 1.051 110 K CA 1.197 57.500 56.287 0.026 0.000 0.941 110 K CB -0.514 32.001 32.500 0.025 0.000 0.719 110 K HN 0.251 nan 8.250 nan 0.000 0.440 111 V N 1.584 121.518 119.914 0.033 0.000 2.295 111 V HA -0.259 3.861 4.120 -0.001 0.000 0.246 111 V C 2.425 178.538 176.094 0.031 0.000 1.049 111 V CA 1.687 64.008 62.300 0.034 0.000 1.024 111 V CB -0.507 31.341 31.823 0.042 0.000 0.648 111 V HN 0.316 nan 8.190 nan 0.000 0.447 112 R N -0.128 120.391 120.500 0.033 0.000 2.083 112 R HA -0.212 4.128 4.340 -0.001 0.000 0.237 112 R C 2.359 178.674 176.300 0.026 0.000 1.137 112 R CA 2.091 58.210 56.100 0.031 0.000 0.951 112 R CB -0.196 30.125 30.300 0.034 0.000 0.851 112 R HN 0.648 nan 8.270 nan 0.000 0.434 113 E N 0.132 120.347 120.200 0.024 0.000 2.051 113 E HA -0.204 4.146 4.350 -0.001 0.000 0.192 113 E C 2.101 178.713 176.600 0.019 0.000 0.991 113 E CA 1.522 57.934 56.400 0.020 0.000 0.799 113 E CB -0.160 29.551 29.700 0.018 0.000 0.748 113 E HN 0.385 nan 8.360 nan 0.000 0.449 114 I N 1.187 121.769 120.570 0.021 0.000 2.163 114 I HA -0.316 3.854 4.170 -0.001 0.000 0.243 114 I C 2.360 178.489 176.117 0.019 0.000 1.085 114 I CA 1.204 62.516 61.300 0.020 0.000 1.347 114 I CB -0.271 37.742 38.000 0.022 0.000 1.044 114 I HN 0.126 nan 8.210 nan 0.000 0.408 115 L N 0.167 121.402 121.223 0.020 0.000 2.141 115 L HA -0.082 4.258 4.340 -0.001 0.000 0.209 115 L C 2.670 179.550 176.870 0.017 0.000 1.094 115 L CA 1.196 56.047 54.840 0.018 0.000 0.763 115 L CB -1.173 40.897 42.059 0.018 0.000 0.908 115 L HN 0.329 nan 8.230 nan 0.000 0.437 116 G N 0.644 109.456 108.800 0.019 0.000 2.442 116 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.219 116 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.219 116 G C 1.593 176.502 174.900 0.016 0.000 1.141 116 G CA 0.459 45.570 45.100 0.019 0.000 0.763 116 G HN 0.285 nan 8.290 nan 0.000 0.554 117 L N -0.302 120.930 121.223 0.015 0.000 2.353 117 L HA 0.015 4.355 4.340 -0.001 0.000 0.220 117 L C 2.713 179.590 176.870 0.012 0.000 1.133 117 L CA 0.588 55.436 54.840 0.013 0.000 0.798 117 L CB -0.167 41.900 42.059 0.013 0.000 0.922 117 L HN 0.157 nan 8.230 nan 0.000 0.445 118 R N 0.251 120.758 120.500 0.013 0.000 2.310 118 R HA 0.052 4.392 4.340 -0.001 0.000 0.202 118 R C -0.217 176.090 176.300 0.012 0.000 0.933 118 R CA -0.061 56.046 56.100 0.012 0.000 1.054 118 R CB -0.003 30.304 30.300 0.011 0.000 0.985 118 R HN 0.283 nan 8.270 nan 0.000 0.489 119 E N 0.693 120.901 120.200 0.014 0.000 2.246 119 E HA -0.140 4.210 4.350 -0.001 0.000 0.211 119 E C -2.397 174.213 176.600 0.017 0.000 1.278 119 E CA -0.128 56.281 56.400 0.015 0.000 0.694 119 E CB -0.933 28.775 29.700 0.013 0.000 1.166 119 E HN 0.330 nan 8.360 nan 0.000 0.370 120 P HA -0.032 nan 4.420 nan 0.000 0.276 120 P C 0.501 177.819 177.300 0.030 0.000 1.244 120 P CA -0.170 62.944 63.100 0.022 0.000 0.801 120 P CB 1.158 32.871 31.700 0.022 0.000 1.006 121 K N 1.473 121.894 120.400 0.035 0.000 2.063 121 K HA -0.082 4.238 4.320 -0.001 0.000 0.208 121 K C 0.654 177.286 176.600 0.053 0.000 1.048 121 K CA 1.469 57.781 56.287 0.041 0.000 0.928 121 K CB -0.057 32.471 32.500 0.048 0.000 0.713 121 K HN 0.670 nan 8.250 nan 0.000 0.442 122 S N -0.896 114.848 115.700 0.073 0.000 2.579 122 S HA 0.568 5.037 4.470 -0.001 0.000 0.272 122 S C -1.483 173.175 174.600 0.097 0.000 1.141 122 S CA -1.201 57.055 58.200 0.093 0.000 0.843 122 S CB 1.979 65.263 63.200 0.140 0.000 1.122 122 S HN 0.098 nan 8.310 nan 0.000 0.468 123 L N 1.237 122.518 121.223 0.097 0.000 2.516 123 L HA 0.911 5.250 4.340 -0.001 0.000 0.267 123 L C -0.609 176.328 176.870 0.111 0.000 0.957 123 L CA -0.036 54.856 54.840 0.087 0.000 0.860 123 L CB 1.289 43.380 42.059 0.055 0.000 1.265 123 L HN 1.349 nan 8.230 nan 0.000 0.403 124 A N 5.019 127.926 122.820 0.145 0.000 2.530 124 A HA 0.928 5.248 4.320 -0.001 0.000 0.288 124 A C -1.363 176.323 177.584 0.170 0.000 1.172 124 A CA -0.605 51.543 52.037 0.186 0.000 0.733 124 A CB 1.448 20.658 19.000 0.349 0.000 1.320 124 A HN 0.592 nan 8.150 nan 0.000 0.419 125 I N -0.085 120.604 120.570 0.199 0.000 2.545 125 I HA 0.480 4.649 4.170 -0.001 0.000 0.292 125 I C -0.952 175.348 176.117 0.305 0.000 1.040 125 I CA -0.516 60.896 61.300 0.187 0.000 1.068 125 I CB 1.959 40.037 38.000 0.131 0.000 1.251 125 I HN 0.666 nan 8.210 nan 0.000 0.424 126 C N 4.664 124.123 119.300 0.264 0.000 2.397 126 C HA 0.731 5.190 4.460 -0.001 0.000 0.325 126 C C -0.137 175.062 174.990 0.349 0.000 1.201 126 C CA -0.052 59.162 59.018 0.326 0.000 1.377 126 C CB 0.905 28.729 27.740 0.139 0.000 2.038 126 C HN 0.890 nan 8.230 nan 0.000 0.457 127 T N 4.275 119.019 114.554 0.317 0.000 2.887 127 T HA 0.427 4.777 4.350 -0.001 0.000 0.288 127 T C 0.586 175.328 174.700 0.069 0.000 1.021 127 T CA -0.498 61.751 62.100 0.248 0.000 1.000 127 T CB 1.377 70.326 68.868 0.134 0.000 1.034 127 T HN 0.791 nan 8.240 nan 0.000 0.467 128 L N 4.755 125.776 121.223 -0.338 0.000 2.044 128 L HA 0.468 4.807 4.340 -0.001 0.000 0.205 128 L C 0.082 176.871 176.870 -0.136 0.000 1.075 128 L CA 1.623 56.074 54.840 -0.647 0.000 0.747 128 L CB -0.099 41.268 42.059 -1.154 0.000 0.903 128 L HN 0.577 nan 8.230 nan 0.000 0.435 129 L N -0.086 121.094 121.223 -0.072 0.000 2.346 129 L HA 0.430 4.769 4.340 -0.001 0.000 0.274 129 L C -1.218 175.674 176.870 0.035 0.000 1.007 129 L CA -0.763 54.091 54.840 0.024 0.000 0.818 129 L CB 1.656 43.718 42.059 0.005 0.000 1.284 129 L HN -0.039 nan 8.230 nan 0.000 0.424 130 D N 1.752 122.182 120.400 0.050 0.000 2.649 130 D HA 0.276 4.916 4.640 -0.001 0.000 0.249 130 D C -0.933 175.389 176.300 0.036 0.000 1.112 130 D CA -0.547 53.478 54.000 0.042 0.000 0.850 130 D CB 2.135 42.959 40.800 0.039 0.000 1.399 130 D HN 0.300 nan 8.370 nan 0.000 0.503 131 K N 5.001 125.419 120.400 0.030 0.000 2.682 131 K HA 0.347 4.666 4.320 -0.001 0.000 0.189 131 K C -1.837 174.774 176.600 0.018 0.000 1.062 131 K CA -1.469 54.832 56.287 0.022 0.000 0.997 131 K CB 1.247 33.759 32.500 0.020 0.000 1.405 131 K HN 0.129 nan 8.250 nan 0.000 0.588 132 P HA -0.231 nan 4.420 nan 0.000 0.217 132 P C 0.884 178.189 177.300 0.008 0.000 1.148 132 P CA 1.294 64.401 63.100 0.012 0.000 0.828 132 P CB 0.216 31.922 31.700 0.010 0.000 0.783 133 S N -0.850 114.854 115.700 0.007 0.000 2.547 133 S HA -0.040 4.430 4.470 -0.001 0.000 0.235 133 S C 1.776 176.378 174.600 0.002 0.000 0.980 133 S CA 0.395 58.597 58.200 0.004 0.000 0.941 133 S CB -0.795 62.406 63.200 0.002 0.000 0.763 133 S HN 0.179 nan 8.310 nan 0.000 0.532 134 R N -0.151 120.351 120.500 0.005 0.000 2.437 134 R HA 0.321 4.661 4.340 -0.001 0.000 0.257 134 R C -0.055 176.249 176.300 0.006 0.000 0.927 134 R CA -0.466 55.636 56.100 0.003 0.000 1.078 134 R CB 0.228 30.530 30.300 0.002 0.000 1.161 134 R HN 0.147 nan 8.270 nan 0.000 0.529 135 R N 1.751 122.256 120.500 0.008 0.000 2.458 135 R HA -0.051 4.289 4.340 -0.001 0.000 0.303 135 R C 0.523 176.828 176.300 0.008 0.000 1.013 135 R CA 0.777 56.883 56.100 0.010 0.000 1.026 135 R CB 0.269 30.576 30.300 0.010 0.000 0.948 135 R HN 0.185 nan 8.270 nan 0.000 0.417 136 E N 1.616 121.822 120.200 0.009 0.000 2.389 136 E HA 0.076 4.426 4.350 -0.001 0.000 0.199 136 E C -0.237 176.368 176.600 0.009 0.000 0.978 136 E CA 0.108 56.513 56.400 0.008 0.000 0.912 136 E CB 0.877 30.581 29.700 0.008 0.000 0.907 136 E HN 0.276 nan 8.360 nan 0.000 0.494 137 V N 1.803 121.724 119.914 0.011 0.000 3.102 137 V HA 0.223 4.343 4.120 -0.001 0.000 0.312 137 V C -2.018 174.083 176.094 0.011 0.000 1.135 137 V CA -0.928 61.379 62.300 0.011 0.000 1.022 137 V CB 2.222 34.053 31.823 0.014 0.000 1.056 137 V HN 0.121 nan 8.190 nan 0.000 0.436 138 D N 3.446 123.852 120.400 0.010 0.000 2.453 138 D HA 0.421 5.061 4.640 -0.001 0.000 0.238 138 D C -0.566 175.741 176.300 0.011 0.000 1.088 138 D CA -0.248 53.757 54.000 0.009 0.000 0.854 138 D CB 1.479 42.282 40.800 0.005 0.000 1.076 138 D HN 0.403 nan 8.370 nan 0.000 0.533 139 V N 2.679 122.602 119.914 0.015 0.000 2.581 139 V HA 0.578 4.698 4.120 -0.001 0.000 0.303 139 V C -2.373 173.730 176.094 0.016 0.000 1.041 139 V CA -1.960 60.351 62.300 0.018 0.000 0.907 139 V CB 1.839 33.678 31.823 0.026 0.000 0.994 139 V HN 0.502 nan 8.190 nan 0.000 0.442 140 P HA 0.279 nan 4.420 nan 0.000 0.276 140 P C -1.209 176.100 177.300 0.014 0.000 1.230 140 P CA -0.015 63.087 63.100 0.004 0.000 0.776 140 P CB 1.276 32.975 31.700 -0.002 0.000 0.888 141 V N 3.586 123.501 119.914 0.002 0.000 2.419 141 V HA 0.092 4.211 4.120 -0.001 0.000 0.287 141 V C 0.929 176.999 176.094 -0.040 0.000 1.017 141 V CA -0.314 61.999 62.300 0.020 0.000 0.844 141 V CB 1.290 33.136 31.823 0.038 0.000 1.011 141 V HN 0.383 nan 8.190 nan 0.000 0.429 142 E N 3.180 123.334 120.200 -0.078 0.000 2.107 142 E HA 0.100 4.449 4.350 -0.001 0.000 0.191 142 E C -0.266 175.974 176.600 -0.601 0.000 0.982 142 E CA 1.398 57.556 56.400 -0.403 0.000 0.809 142 E CB 0.073 29.422 29.700 -0.586 0.000 0.756 142 E HN 0.625 nan 8.360 nan 0.000 0.459 143 F N -0.721 119.257 119.950 0.045 0.000 2.529 143 F HA 0.521 5.047 4.527 -0.001 0.000 0.320 143 F C -0.532 175.296 175.800 0.047 0.000 1.118 143 F CA -1.272 56.753 58.000 0.043 0.000 0.915 143 F CB 1.679 40.717 39.000 0.063 0.000 1.161 143 F HN -0.414 nan 8.300 nan 0.000 0.445 144 V N 1.966 121.983 119.914 0.172 0.000 2.588 144 V HA 0.520 4.640 4.120 -0.001 0.000 0.304 144 V C 0.577 176.662 176.094 -0.015 0.000 1.042 144 V CA -0.497 61.851 62.300 0.079 0.000 0.877 144 V CB 1.575 33.415 31.823 0.029 0.000 0.996 144 V HN 0.981 nan 8.190 nan 0.000 0.425 145 G N 3.458 112.214 108.800 -0.073 0.000 2.456 145 G HA2 0.061 4.021 3.960 -0.001 0.000 0.213 145 G HA3 0.061 4.021 3.960 -0.001 0.000 0.213 145 G C -0.002 174.478 174.900 -0.701 0.000 1.215 145 G CA 0.855 45.756 45.100 -0.333 0.000 0.805 145 G HN 0.446 nan 8.290 nan 0.000 0.537 146 F N -0.438 119.473 119.950 -0.064 0.000 2.569 146 F HA 0.617 5.144 4.527 -0.000 0.000 0.312 146 F C -0.072 175.703 175.800 -0.041 0.000 1.109 146 F CA -0.921 57.047 58.000 -0.054 0.000 0.919 146 F CB 2.432 41.384 39.000 -0.079 0.000 1.211 146 F HN -0.114 nan 8.300 nan 0.000 0.446 147 S N 3.904 119.679 115.700 0.125 0.000 2.457 147 S HA 0.825 5.295 4.470 -0.001 0.000 0.289 147 S C -0.523 174.123 174.600 0.077 0.000 1.163 147 S CA -0.512 57.731 58.200 0.072 0.000 1.078 147 S CB 0.211 63.433 63.200 0.037 0.000 0.987 147 S HN 0.538 nan 8.310 nan 0.000 0.482 148 I N 1.866 122.468 120.570 0.054 0.000 3.042 148 I HA 0.746 4.915 4.170 -0.001 0.000 0.310 148 I C -2.852 173.277 176.117 0.020 0.000 1.117 148 I CA -3.017 58.303 61.300 0.035 0.000 1.003 148 I CB 1.533 39.545 38.000 0.021 0.000 1.228 148 I HN 0.326 nan 8.210 nan 0.000 0.443 149 P HA 0.119 nan 4.420 nan 0.000 0.277 149 P C -1.092 176.213 177.300 0.007 0.000 1.276 149 P CA -0.061 63.044 63.100 0.007 0.000 0.788 149 P CB 0.319 32.021 31.700 0.003 0.000 1.114 150 D N 0.671 121.074 120.400 0.004 0.000 2.551 150 D HA 0.033 4.673 4.640 -0.001 0.000 0.223 150 D C -0.400 175.904 176.300 0.008 0.000 1.144 150 D CA 0.085 54.087 54.000 0.002 0.000 1.025 150 D CB -0.458 40.338 40.800 -0.006 0.000 1.085 150 D HN 0.065 nan 8.370 nan 0.000 0.506 151 E N 1.052 121.264 120.200 0.020 0.000 2.250 151 E HA 0.145 4.495 4.350 -0.001 0.000 0.269 151 E C -0.308 176.354 176.600 0.104 0.000 1.018 151 E CA -0.791 55.634 56.400 0.042 0.000 0.873 151 E CB 0.866 30.576 29.700 0.017 0.000 1.134 151 E HN 0.272 nan 8.360 nan 0.000 0.403 152 F N 3.602 123.498 119.950 -0.089 0.000 2.462 152 F HA 0.148 4.675 4.527 -0.001 0.000 0.354 152 F C -0.345 175.379 175.800 -0.128 0.000 1.192 152 F CA -1.320 56.606 58.000 -0.124 0.000 1.173 152 F CB -0.663 38.236 39.000 -0.169 0.000 1.402 152 F HN 0.048 nan 8.300 nan 0.000 0.595 153 V N 5.242 125.289 119.914 0.221 0.000 2.713 153 V HA 0.896 5.016 4.120 -0.001 0.000 0.307 153 V C -0.312 175.797 176.094 0.025 0.000 1.052 153 V CA -0.520 61.797 62.300 0.029 0.000 0.967 153 V CB 1.092 32.924 31.823 0.015 0.000 1.019 153 V HN 0.539 nan 8.190 nan 0.000 0.459 154 V N -0.618 119.255 119.914 -0.068 0.000 3.182 154 V HA 1.113 5.233 4.120 -0.001 0.000 0.308 154 V C 0.287 176.347 176.094 -0.057 0.000 1.240 154 V CA -0.236 62.053 62.300 -0.018 0.000 1.063 154 V CB 0.844 32.646 31.823 -0.036 0.000 1.076 154 V HN 2.634 nan 8.190 nan 0.000 0.446 155 G N -0.618 108.161 108.800 -0.034 0.000 2.712 155 G HA2 0.149 4.108 3.960 -0.001 0.000 0.683 155 G HA3 0.149 4.108 3.960 -0.001 0.000 0.683 155 G C -0.446 174.456 174.900 0.002 0.000 1.320 155 G CA 0.489 45.521 45.100 -0.113 0.000 0.847 155 G HN 2.548 nan 8.290 nan 0.000 0.553 156 Y N -0.368 119.826 120.300 -0.178 0.000 3.396 156 Y HA -0.099 4.451 4.550 -0.001 0.000 0.214 156 Y C 2.054 177.874 175.900 -0.134 0.000 1.203 156 Y CA 3.364 61.377 58.100 -0.146 0.000 1.401 156 Y CB -1.027 37.354 38.460 -0.131 0.000 1.409 156 Y HN 2.761 nan 8.280 nan 0.000 0.594 157 G N -0.697 108.010 108.800 -0.156 0.000 2.238 157 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.217 157 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.217 157 G C 0.147 175.091 174.900 0.073 0.000 0.996 157 G CA -0.178 44.868 45.100 -0.090 0.000 0.632 157 G HN 0.507 nan 8.290 nan 0.000 0.503 158 I N 3.294 123.907 120.570 0.072 0.000 2.325 158 I HA 0.373 4.543 4.170 -0.001 0.000 0.291 158 I C 0.076 176.272 176.117 0.132 0.000 1.019 158 I CA -0.695 60.670 61.300 0.108 0.000 1.302 158 I CB 1.034 39.094 38.000 0.100 0.000 1.401 158 I HN 0.346 nan 8.210 nan 0.000 0.485 159 D N 6.130 126.624 120.400 0.157 0.000 2.384 159 D HA 0.156 4.796 4.640 -0.001 0.000 0.250 159 D C -1.178 175.300 176.300 0.296 0.000 1.029 159 D CA -0.438 53.669 54.000 0.178 0.000 0.990 159 D CB 2.280 43.146 40.800 0.109 0.000 1.175 159 D HN 0.414 nan 8.370 nan 0.000 0.532 160 Y N 0.186 120.582 120.300 0.160 0.000 2.628 160 Y HA 0.434 4.984 4.550 -0.001 0.000 0.354 160 Y C -0.243 175.739 175.900 0.137 0.000 1.061 160 Y CA -0.762 57.479 58.100 0.236 0.000 1.251 160 Y CB -0.075 38.604 38.460 0.364 0.000 1.098 160 Y HN 0.797 nan 8.280 nan 0.000 0.626 161 A N 4.039 126.835 122.820 -0.041 0.000 2.917 161 A HA -0.136 4.183 4.320 -0.001 0.000 0.286 161 A C 0.363 177.846 177.584 -0.168 0.000 1.435 161 A CA 0.895 52.819 52.037 -0.189 0.000 0.737 161 A CB -2.103 16.624 19.000 -0.455 0.000 1.049 161 A HN 0.984 nan 8.150 nan 0.000 0.483 162 Q N -2.129 117.622 119.800 -0.082 0.000 2.459 162 Q HA -0.237 4.103 4.340 -0.001 0.000 0.322 162 Q C 0.217 176.140 176.000 -0.128 0.000 1.427 162 Q CA 2.140 57.897 55.803 -0.076 0.000 0.861 162 Q CB -1.834 26.864 28.738 -0.066 0.000 1.137 162 Q HN 2.117 nan 8.270 nan 0.000 0.394 163 R N -1.888 118.504 120.500 -0.179 0.000 2.765 163 R HA 0.309 4.649 4.340 -0.001 0.000 0.277 163 R C -0.057 176.015 176.300 -0.380 0.000 1.028 163 R CA 0.011 55.915 56.100 -0.327 0.000 0.860 163 R CB 0.188 30.152 30.300 -0.560 0.000 1.270 163 R HN 0.167 nan 8.270 nan 0.000 0.484 164 Y N -1.575 118.618 120.300 -0.179 0.000 4.784 164 Y HA -0.332 4.218 4.550 -0.000 0.000 0.278 164 Y C 1.782 177.462 175.900 -0.367 0.000 0.980 164 Y CA 1.178 59.074 58.100 -0.341 0.000 1.845 164 Y CB -1.209 37.154 38.460 -0.162 0.000 1.177 164 Y HN 0.722 nan 8.280 nan 0.000 0.460 165 R N 1.250 121.694 120.500 -0.093 0.000 2.170 165 R HA -0.216 4.124 4.340 -0.001 0.000 0.242 165 R C 1.574 177.872 176.300 -0.003 0.000 1.145 165 R CA 2.238 58.349 56.100 0.018 0.000 0.984 165 R CB -0.308 30.069 30.300 0.127 0.000 0.869 165 R HN 0.811 nan 8.270 nan 0.000 0.455 166 H N -2.019 117.096 119.070 0.074 0.000 2.539 166 H HA 0.212 4.767 4.556 -0.001 0.000 0.269 166 H C 0.274 175.589 175.328 -0.021 0.000 0.980 166 H CA -0.401 55.678 56.048 0.052 0.000 1.152 166 H CB -0.202 29.595 29.762 0.058 0.000 1.407 166 H HN 0.023 nan 8.280 nan 0.000 0.564 167 L N 2.957 123.984 121.223 -0.327 0.000 2.490 167 L HA 0.072 4.411 4.340 -0.001 0.000 0.274 167 L C -1.085 175.631 176.870 -0.258 0.000 1.201 167 L CA -1.308 53.306 54.840 -0.377 0.000 0.869 167 L CB 0.683 42.296 42.059 -0.742 0.000 1.123 167 L HN 0.232 nan 8.230 nan 0.000 0.484 168 P HA -0.035 nan 4.420 nan 0.000 0.249 168 P C -0.827 176.551 177.300 0.130 0.000 1.229 168 P CA 0.698 63.837 63.100 0.065 0.000 0.788 168 P CB 0.045 31.823 31.700 0.129 0.000 1.072 169 Y N -3.159 117.185 120.300 0.072 0.000 2.634 169 Y HA 0.629 5.179 4.550 0.000 0.000 0.340 169 Y C -0.614 175.254 175.900 -0.053 0.000 1.058 169 Y CA -2.125 55.960 58.100 -0.025 0.000 1.081 169 Y CB 0.470 38.891 38.460 -0.065 0.000 1.295 169 Y HN -0.435 nan 8.280 nan 0.000 0.487 170 V N 2.232 122.192 119.914 0.078 0.000 2.432 170 V HA 0.694 4.813 4.120 -0.001 0.000 0.275 170 V C 0.477 176.647 176.094 0.126 0.000 1.043 170 V CA 0.271 62.565 62.300 -0.010 0.000 0.925 170 V CB 0.554 32.284 31.823 -0.155 0.000 0.985 170 V HN 1.077 nan 8.190 nan 0.000 0.466 171 G N 3.715 112.556 108.800 0.068 0.000 2.600 171 G HA2 0.630 4.590 3.960 -0.001 0.000 0.303 171 G HA3 0.630 4.590 3.960 -0.001 0.000 0.303 171 G C -1.164 173.663 174.900 -0.120 0.000 1.253 171 G CA -0.748 44.385 45.100 0.055 0.000 0.974 171 G HN 0.598 nan 8.290 nan 0.000 0.483 172 K N 0.442 120.741 120.400 -0.169 0.000 2.323 172 K HA 0.519 4.839 4.320 -0.001 0.000 0.259 172 K C -0.692 175.691 176.600 -0.361 0.000 0.947 172 K CA -0.555 55.598 56.287 -0.223 0.000 0.819 172 K CB 1.851 34.265 32.500 -0.143 0.000 1.109 172 K HN 0.220 nan 8.250 nan 0.000 0.429 173 V N 4.719 124.271 119.914 -0.605 0.000 2.508 173 V HA 0.130 4.250 4.120 -0.001 0.000 0.281 173 V C 0.344 176.175 176.094 -0.438 0.000 1.041 173 V CA -0.430 61.383 62.300 -0.812 0.000 1.016 173 V CB 1.013 31.795 31.823 -1.735 0.000 0.984 173 V HN 0.529 nan 8.190 nan 0.000 0.478 174 V N 0.000 119.746 119.914 -0.280 0.000 2.409 174 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 174 V CA 0.000 62.240 62.300 -0.099 0.000 1.235 174 V CB 0.000 31.780 31.823 -0.072 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556