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 2bzw_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQSNRELVVD FLSYKLSQKG YSWSQFSDXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXI PMAAVKQALR EAGDEFELRY DATA SEQUENCE RRAFSDLTSQ LHITPGTAYQ SFEQVVNELF RDGVNWGRIV AFFSFGGALC DATA SEQUENCE VESVDKEMQV LVSRIASWMA TYLNDHLEPW IQENGGWDTF VDLYGN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.648 174.600 0.080 0.000 1.055 2 S CA 0.000 58.248 58.200 0.079 0.000 1.107 2 S CB 0.000 63.264 63.200 0.107 0.000 0.593 3 Q N 1.610 121.449 119.800 0.066 0.000 2.269 3 Q HA -0.044 4.296 4.340 0.000 0.000 0.201 3 Q C 1.706 177.738 176.000 0.054 0.000 0.946 3 Q CA 1.704 57.541 55.803 0.058 0.000 0.877 3 Q CB -0.111 28.654 28.738 0.045 0.000 0.963 3 Q HN 0.815 nan 8.270 nan 0.000 0.472 4 S N -0.092 115.643 115.700 0.058 0.000 2.402 4 S HA -0.094 4.376 4.470 0.000 0.000 0.229 4 S C 1.512 176.140 174.600 0.047 0.000 1.021 4 S CA 1.228 59.454 58.200 0.042 0.000 0.974 4 S CB -0.436 62.797 63.200 0.055 0.000 0.800 4 S HN 0.434 nan 8.310 nan 0.000 0.484 5 N N 0.911 119.675 118.700 0.106 0.000 2.171 5 N HA 0.023 4.763 4.740 0.000 0.000 0.184 5 N C 2.097 177.691 175.510 0.140 0.000 1.021 5 N CA 0.523 53.670 53.050 0.161 0.000 0.854 5 N CB -0.102 38.516 38.487 0.218 0.000 0.994 5 N HN 0.200 nan 8.380 nan 0.000 0.426 6 R N 1.926 122.490 120.500 0.107 0.000 2.148 6 R HA -0.063 4.277 4.340 0.000 0.000 0.227 6 R C 1.497 177.822 176.300 0.041 0.000 1.103 6 R CA 1.135 57.289 56.100 0.090 0.000 0.983 6 R CB -0.108 30.240 30.300 0.081 0.000 0.874 6 R HN 0.373 nan 8.270 nan 0.000 0.451 7 E N -0.042 120.171 120.200 0.021 0.000 2.158 7 E HA -0.067 4.283 4.350 0.000 0.000 0.191 7 E C 2.066 178.635 176.600 -0.051 0.000 0.982 7 E CA 0.364 56.747 56.400 -0.028 0.000 0.823 7 E CB 0.097 29.782 29.700 -0.024 0.000 0.766 7 E HN 0.253 nan 8.360 nan 0.000 0.468 8 L N 0.034 121.239 121.223 -0.030 0.000 2.027 8 L HA -0.176 4.164 4.340 0.000 0.000 0.206 8 L C 2.368 179.295 176.870 0.094 0.000 1.074 8 L CA 0.778 55.575 54.840 -0.070 0.000 0.745 8 L CB -0.181 41.783 42.059 -0.157 0.000 0.898 8 L HN 0.110 nan 8.230 nan 0.000 0.433 9 V N -0.717 119.319 119.914 0.203 0.000 2.255 9 V HA -0.284 3.837 4.120 0.000 0.000 0.247 9 V C 2.403 178.506 176.094 0.015 0.000 1.051 9 V CA 1.737 64.181 62.300 0.240 0.000 1.018 9 V CB -0.360 31.557 31.823 0.158 0.000 0.641 9 V HN 0.215 nan 8.190 nan 0.000 0.445 10 V N 0.460 120.269 119.914 -0.175 0.000 2.332 10 V HA -0.314 3.807 4.120 0.000 0.000 0.248 10 V C 2.401 178.226 176.094 -0.450 0.000 1.055 10 V CA 2.398 64.360 62.300 -0.563 0.000 1.038 10 V CB -0.739 30.777 31.823 -0.511 0.000 0.651 10 V HN 0.707 nan 8.190 nan 0.000 0.450 11 D N -0.511 119.768 120.400 -0.202 0.000 2.084 11 D HA -0.236 4.404 4.640 0.000 0.000 0.194 11 D C 2.126 178.407 176.300 -0.032 0.000 0.990 11 D CA 1.616 55.538 54.000 -0.131 0.000 0.826 11 D CB -0.048 40.691 40.800 -0.103 0.000 0.971 11 D HN 0.397 nan 8.370 nan 0.000 0.453 12 F N 1.379 121.276 119.950 -0.088 0.000 2.095 12 F HA -0.142 4.385 4.527 0.000 0.000 0.298 12 F C 2.392 178.248 175.800 0.093 0.000 1.104 12 F CA 1.176 59.191 58.000 0.025 0.000 1.232 12 F CB -0.303 38.737 39.000 0.067 0.000 0.987 12 F HN -0.054 nan 8.300 nan 0.000 0.475 13 L N -0.913 120.445 121.223 0.226 0.000 2.046 13 L HA -0.233 4.108 4.340 0.000 0.000 0.208 13 L C 2.517 179.449 176.870 0.102 0.000 1.077 13 L CA 1.404 56.339 54.840 0.158 0.000 0.747 13 L CB -1.050 41.082 42.059 0.122 0.000 0.896 13 L HN 0.064 nan 8.230 nan 0.000 0.432 14 S N -0.825 114.864 115.700 -0.017 0.000 2.359 14 S HA -0.257 4.213 4.470 0.000 0.000 0.224 14 S C 1.865 176.524 174.600 0.099 0.000 1.035 14 S CA 1.518 59.776 58.200 0.097 0.000 1.018 14 S CB -0.511 62.663 63.200 -0.044 0.000 0.876 14 S HN 0.398 nan 8.310 nan 0.000 0.448 15 Y N 2.793 123.026 120.300 -0.111 0.000 2.097 15 Y HA -0.181 4.370 4.550 0.000 0.000 0.282 15 Y C 2.093 177.902 175.900 -0.152 0.000 1.152 15 Y CA 1.589 59.594 58.100 -0.159 0.000 1.136 15 Y CB -0.350 37.940 38.460 -0.284 0.000 0.975 15 Y HN -0.016 nan 8.280 nan 0.000 0.498 16 K N 0.367 120.576 120.400 -0.318 0.000 2.097 16 K HA -0.134 4.186 4.320 0.000 0.000 0.206 16 K C 2.255 178.780 176.600 -0.125 0.000 1.049 16 K CA 1.472 57.565 56.287 -0.323 0.000 0.933 16 K CB -0.792 31.596 32.500 -0.187 0.000 0.717 16 K HN 0.430 nan 8.250 nan 0.000 0.442 17 L N 1.080 122.323 121.223 0.033 0.000 2.023 17 L HA -0.173 4.168 4.340 0.000 0.000 0.205 17 L C 2.628 179.573 176.870 0.124 0.000 1.073 17 L CA 1.550 56.508 54.840 0.197 0.000 0.745 17 L CB -0.736 41.535 42.059 0.354 0.000 0.900 17 L HN 0.200 nan 8.230 nan 0.000 0.435 18 S N -0.641 115.093 115.700 0.056 0.000 2.387 18 S HA -0.346 4.124 4.470 0.000 0.000 0.230 18 S C 1.925 176.460 174.600 -0.108 0.000 1.035 18 S CA 1.577 59.775 58.200 -0.003 0.000 1.014 18 S CB -0.613 62.590 63.200 0.006 0.000 0.836 18 S HN 0.432 nan 8.310 nan 0.000 0.466 19 Q N 0.712 120.386 119.800 -0.210 0.000 2.376 19 Q HA -0.025 4.315 4.340 0.000 0.000 0.211 19 Q C 0.963 176.853 176.000 -0.184 0.000 0.986 19 Q CA 1.030 56.675 55.803 -0.263 0.000 0.886 19 Q CB 0.051 28.530 28.738 -0.433 0.000 0.927 19 Q HN 0.445 nan 8.270 nan 0.000 0.457 20 K N -1.924 118.374 120.400 -0.170 0.000 2.506 20 K HA 0.195 4.515 4.320 0.000 0.000 0.204 20 K C 0.431 176.727 176.600 -0.506 0.000 1.045 20 K CA 0.562 56.703 56.287 -0.244 0.000 1.074 20 K CB 1.517 33.942 32.500 -0.125 0.000 0.842 20 K HN 0.266 nan 8.250 nan 0.000 0.514 21 G N 0.986 109.572 108.800 -0.357 0.000 2.217 21 G HA2 -0.278 3.682 3.960 0.000 0.000 0.246 21 G HA3 -0.278 3.682 3.960 0.000 0.000 0.246 21 G C -0.171 174.552 174.900 -0.296 0.000 0.990 21 G CA -0.039 44.844 45.100 -0.360 0.000 0.627 21 G HN 0.211 nan 8.290 nan 0.000 0.522 22 Y N 1.042 121.376 120.300 0.058 0.000 2.354 22 Y HA 0.726 5.276 4.550 0.001 0.000 0.322 22 Y C 0.762 176.724 175.900 0.104 0.000 1.253 22 Y CA -0.861 57.307 58.100 0.114 0.000 1.272 22 Y CB 1.703 40.308 38.460 0.242 0.000 1.255 22 Y HN 0.163 nan 8.280 nan 0.000 0.500 23 S N 2.659 118.493 115.700 0.224 0.000 2.478 23 S HA 0.114 4.584 4.470 0.000 0.000 0.312 23 S C 0.516 175.177 174.600 0.102 0.000 1.094 23 S CA -0.872 57.404 58.200 0.126 0.000 1.081 23 S CB 0.319 63.527 63.200 0.014 0.000 1.007 23 S HN 0.903 nan 8.310 nan 0.000 0.475 24 W N 4.337 125.686 121.300 0.081 0.000 2.331 24 W HA -0.139 4.521 4.660 0.000 0.000 0.291 24 W C 1.474 177.990 176.519 -0.005 0.000 1.214 24 W CA 1.669 59.092 57.345 0.130 0.000 1.228 24 W CB -0.565 28.964 29.460 0.115 0.000 1.135 24 W HN 0.694 nan 8.180 nan 0.000 0.537 25 S N 0.691 116.347 115.700 -0.074 0.000 2.507 25 S HA -0.155 4.315 4.470 0.000 0.000 0.235 25 S C 1.576 175.933 174.600 -0.404 0.000 0.988 25 S CA 1.053 59.131 58.200 -0.204 0.000 0.944 25 S CB -0.242 62.932 63.200 -0.044 0.000 0.762 25 S HN 0.469 nan 8.310 nan 0.000 0.526 26 Q N -0.903 118.495 119.800 -0.669 0.000 2.482 26 Q HA 0.088 4.428 4.340 0.000 0.000 0.209 26 Q C 0.061 175.348 176.000 -1.188 0.000 0.961 26 Q CA 0.659 55.887 55.803 -0.958 0.000 0.945 26 Q CB 0.118 28.102 28.738 -1.256 0.000 1.012 26 Q HN 0.670 nan 8.270 nan 0.000 0.515 27 F N -2.341 117.384 119.950 -0.375 0.000 2.925 27 F HA 0.314 4.841 4.527 0.000 0.000 0.355 27 F C 0.328 175.803 175.800 -0.541 0.000 1.073 27 F CA -0.428 57.310 58.000 -0.436 0.000 1.127 27 F CB 0.847 39.559 39.000 -0.481 0.000 1.123 27 F HN -0.311 nan 8.300 nan 0.000 0.551 28 S N 0.398 115.788 115.700 -0.518 0.000 2.568 28 S HA 0.349 4.819 4.470 0.000 0.000 0.293 28 S C -0.591 173.894 174.600 -0.191 0.000 1.089 28 S CA -0.933 57.023 58.200 -0.405 0.000 0.945 28 S CB 1.682 64.527 63.200 -0.591 0.000 1.077 28 S HN 0.019 nan 8.310 nan 0.000 0.485 82 P HA 0.182 nan 4.420 nan 0.000 0.269 82 P C 0.312 177.621 177.300 0.015 0.000 1.215 82 P CA 0.054 63.165 63.100 0.019 0.000 0.780 82 P CB 1.447 33.152 31.700 0.008 0.000 0.898 83 M N 0.934 120.531 119.600 -0.005 0.000 2.476 83 M HA -0.004 4.476 4.480 0.000 0.000 0.262 83 M C 1.841 178.106 176.300 -0.058 0.000 1.111 83 M CA 0.839 56.118 55.300 -0.036 0.000 1.127 83 M CB -0.125 32.447 32.600 -0.046 0.000 1.376 83 M HN 0.583 nan 8.290 nan 0.000 0.465 84 A N 0.417 123.212 122.820 -0.042 0.000 1.902 84 A HA -0.096 4.224 4.320 0.000 0.000 0.217 84 A C 2.208 179.762 177.584 -0.050 0.000 1.181 84 A CA 1.899 53.905 52.037 -0.051 0.000 0.623 84 A CB -0.914 18.065 19.000 -0.036 0.000 0.818 84 A HN 0.550 nan 8.150 nan 0.000 0.443 85 A N -0.773 122.030 122.820 -0.029 0.000 1.969 85 A HA 0.067 4.387 4.320 0.000 0.000 0.218 85 A C 2.214 179.791 177.584 -0.011 0.000 1.169 85 A CA 1.665 53.692 52.037 -0.017 0.000 0.635 85 A CB -0.717 18.282 19.000 -0.001 0.000 0.810 85 A HN 0.348 nan 8.150 nan 0.000 0.445 86 V N 0.122 120.026 119.914 -0.017 0.000 2.323 86 V HA -0.238 3.882 4.120 0.000 0.000 0.244 86 V C 2.408 178.434 176.094 -0.113 0.000 1.041 86 V CA 2.231 64.518 62.300 -0.022 0.000 1.025 86 V CB -0.626 31.146 31.823 -0.085 0.000 0.656 86 V HN 0.535 nan 8.190 nan 0.000 0.451 87 K N -0.218 120.086 120.400 -0.160 0.000 2.103 87 K HA -0.291 4.029 4.320 0.000 0.000 0.207 87 K C 2.257 178.759 176.600 -0.164 0.000 1.048 87 K CA 1.870 58.044 56.287 -0.188 0.000 0.930 87 K CB -0.204 32.196 32.500 -0.166 0.000 0.716 87 K HN 0.338 nan 8.250 nan 0.000 0.444 88 Q N 0.898 120.625 119.800 -0.122 0.000 2.079 88 Q HA -0.069 4.272 4.340 0.000 0.000 0.200 88 Q C 1.875 177.845 176.000 -0.050 0.000 0.974 88 Q CA 1.870 57.604 55.803 -0.114 0.000 0.840 88 Q CB -0.281 28.413 28.738 -0.073 0.000 0.898 88 Q HN 0.286 nan 8.270 nan 0.000 0.430 89 A N 0.086 122.912 122.820 0.011 0.000 1.902 89 A HA -0.139 4.182 4.320 0.000 0.000 0.217 89 A C 2.030 179.663 177.584 0.082 0.000 1.181 89 A CA 1.488 53.567 52.037 0.070 0.000 0.623 89 A CB -0.869 18.162 19.000 0.050 0.000 0.818 89 A HN 0.448 nan 8.150 nan 0.000 0.443 90 L N -0.164 121.132 121.223 0.122 0.000 2.017 90 L HA -0.131 4.209 4.340 0.000 0.000 0.208 90 L C 2.556 179.507 176.870 0.134 0.000 1.073 90 L CA 1.869 56.744 54.840 0.059 0.000 0.745 90 L CB -0.579 41.320 42.059 -0.265 0.000 0.894 90 L HN 0.347 nan 8.230 nan 0.000 0.432 91 R N -0.511 119.985 120.500 -0.006 0.000 2.096 91 R HA -0.198 4.143 4.340 0.000 0.000 0.240 91 R C 2.111 178.421 176.300 0.016 0.000 1.139 91 R CA 1.994 57.989 56.100 -0.176 0.000 0.952 91 R CB -0.452 29.418 30.300 -0.717 0.000 0.854 91 R HN 0.546 nan 8.270 nan 0.000 0.436 92 E N 0.407 120.623 120.200 0.027 0.000 2.028 92 E HA -0.163 4.187 4.350 0.000 0.000 0.191 92 E C 2.144 178.845 176.600 0.168 0.000 0.988 92 E CA 1.058 57.545 56.400 0.144 0.000 0.799 92 E CB -0.200 29.646 29.700 0.244 0.000 0.755 92 E HN 0.352 nan 8.360 nan 0.000 0.447 93 A N 1.561 124.330 122.820 -0.085 0.000 1.917 93 A HA -0.191 4.130 4.320 0.000 0.000 0.219 93 A C 2.465 180.179 177.584 0.217 0.000 1.182 93 A CA 2.043 53.970 52.037 -0.183 0.000 0.633 93 A CB -1.395 17.436 19.000 -0.282 0.000 0.819 93 A HN 0.375 nan 8.150 nan 0.000 0.448 94 G N -0.408 108.568 108.800 0.293 0.000 2.421 94 G HA2 -0.247 3.714 3.960 0.000 0.000 0.216 94 G HA3 -0.247 3.714 3.960 0.000 0.000 0.216 94 G C 1.185 176.290 174.900 0.341 0.000 1.171 94 G CA 1.194 46.549 45.100 0.426 0.000 0.775 94 G HN 0.483 nan 8.290 nan 0.000 0.543 95 D N 0.222 120.785 120.400 0.270 0.000 2.117 95 D HA -0.100 4.540 4.640 0.000 0.000 0.197 95 D C 2.201 178.630 176.300 0.216 0.000 0.987 95 D CA 1.154 55.277 54.000 0.204 0.000 0.829 95 D CB -0.270 40.645 40.800 0.191 0.000 0.961 95 D HN 0.537 nan 8.370 nan 0.000 0.460 96 E N -0.342 120.016 120.200 0.264 0.000 2.051 96 E HA -0.189 4.162 4.350 0.000 0.000 0.192 96 E C 2.070 178.839 176.600 0.282 0.000 0.991 96 E CA 0.576 57.129 56.400 0.254 0.000 0.799 96 E CB -0.202 29.692 29.700 0.323 0.000 0.748 96 E HN 0.173 nan 8.360 nan 0.000 0.449 97 F N 1.775 121.880 119.950 0.259 0.000 2.134 97 F HA -0.144 4.383 4.527 0.001 0.000 0.299 97 F C 2.016 178.053 175.800 0.394 0.000 1.097 97 F CA 1.890 60.115 58.000 0.375 0.000 1.264 97 F CB -0.022 39.215 39.000 0.396 0.000 1.001 97 F HN 0.031 nan 8.300 nan 0.000 0.479 98 E N 0.190 120.667 120.200 0.461 0.000 2.204 98 E HA -0.205 4.145 4.350 0.000 0.000 0.195 98 E C 2.216 178.939 176.600 0.205 0.000 0.990 98 E CA 1.142 57.679 56.400 0.229 0.000 0.821 98 E CB -0.226 29.426 29.700 -0.079 0.000 0.750 98 E HN 0.514 nan 8.360 nan 0.000 0.477 99 L N 0.494 121.796 121.223 0.132 0.000 2.068 99 L HA -0.087 4.254 4.340 0.000 0.000 0.204 99 L C 2.140 178.992 176.870 -0.031 0.000 1.076 99 L CA 1.119 55.994 54.840 0.059 0.000 0.753 99 L CB 0.072 42.163 42.059 0.054 0.000 0.910 99 L HN -0.022 nan 8.230 nan 0.000 0.439 100 R N -1.264 119.144 120.500 -0.152 0.000 2.235 100 R HA -0.072 4.268 4.340 0.000 0.000 0.213 100 R C -0.042 175.835 176.300 -0.706 0.000 1.059 100 R CA 0.705 56.528 56.100 -0.461 0.000 0.997 100 R CB 0.074 29.975 30.300 -0.666 0.000 0.884 100 R HN 0.360 nan 8.270 nan 0.000 0.462 101 Y N -0.996 119.257 120.300 -0.079 0.000 2.517 101 Y HA 0.264 4.815 4.550 0.001 0.000 0.330 101 Y C 1.487 177.459 175.900 0.120 0.000 0.917 101 Y CA -0.483 57.571 58.100 -0.078 0.000 1.131 101 Y CB -0.130 38.142 38.460 -0.313 0.000 1.175 101 Y HN -0.057 nan 8.280 nan 0.000 0.620 102 R N 0.651 121.279 120.500 0.212 0.000 2.117 102 R HA -0.218 4.123 4.340 0.000 0.000 0.243 102 R C 1.925 178.353 176.300 0.213 0.000 1.143 102 R CA 2.311 58.563 56.100 0.253 0.000 0.968 102 R CB -0.935 29.445 30.300 0.134 0.000 0.863 102 R HN 0.554 nan 8.270 nan 0.000 0.444 103 R N -0.052 120.516 120.500 0.114 0.000 2.096 103 R HA -0.062 4.278 4.340 0.000 0.000 0.240 103 R C 2.691 178.978 176.300 -0.022 0.000 1.139 103 R CA 1.559 57.687 56.100 0.047 0.000 0.952 103 R CB -0.540 29.775 30.300 0.025 0.000 0.854 103 R HN 0.531 nan 8.270 nan 0.000 0.436 104 A N -0.236 122.506 122.820 -0.131 0.000 2.248 104 A HA -0.057 4.263 4.320 0.000 0.000 0.210 104 A C 0.841 178.062 177.584 -0.605 0.000 1.174 104 A CA 0.903 52.697 52.037 -0.404 0.000 0.750 104 A CB -0.201 18.449 19.000 -0.582 0.000 0.780 104 A HN 0.292 nan 8.150 nan 0.000 0.478 105 F N -2.183 117.846 119.950 0.132 0.000 2.798 105 F HA 0.202 4.729 4.527 0.000 0.000 0.328 105 F C 1.931 177.789 175.800 0.096 0.000 1.098 105 F CA -0.046 58.038 58.000 0.140 0.000 1.172 105 F CB -0.332 38.773 39.000 0.174 0.000 1.072 105 F HN 0.012 nan 8.300 nan 0.000 0.555 106 S N -0.206 115.600 115.700 0.177 0.000 2.502 106 S HA -0.193 4.277 4.470 0.000 0.000 0.219 106 S C 0.790 175.451 174.600 0.102 0.000 1.064 106 S CA 1.462 59.735 58.200 0.122 0.000 1.173 106 S CB -0.261 62.981 63.200 0.070 0.000 1.118 106 S HN 0.229 nan 8.310 nan 0.000 0.406 107 D N 0.978 121.416 120.400 0.063 0.000 2.551 107 D HA 0.266 4.907 4.640 0.000 0.000 0.294 107 D C 0.537 176.859 176.300 0.036 0.000 1.201 107 D CA -0.190 53.839 54.000 0.049 0.000 0.941 107 D CB 0.789 41.605 40.800 0.026 0.000 0.995 107 D HN 0.030 nan 8.370 nan 0.000 0.502 108 L N 2.000 123.269 121.223 0.076 0.000 1.989 108 L HA -0.195 4.145 4.340 0.000 0.000 0.211 108 L C 2.530 179.427 176.870 0.044 0.000 1.071 108 L CA 2.181 57.070 54.840 0.082 0.000 0.749 108 L CB -0.935 41.222 42.059 0.165 0.000 0.890 108 L HN 0.339 nan 8.230 nan 0.000 0.431 109 T N -4.189 110.391 114.554 0.044 0.000 2.822 109 T HA -0.158 4.192 4.350 0.000 0.000 0.270 109 T C 1.816 176.514 174.700 -0.004 0.000 1.064 109 T CA 1.610 63.726 62.100 0.028 0.000 1.131 109 T CB -0.570 68.314 68.868 0.027 0.000 0.858 109 T HN 0.362 nan 8.240 nan 0.000 0.483 110 S N 1.136 116.819 115.700 -0.027 0.000 2.427 110 S HA 0.064 4.534 4.470 0.000 0.000 0.224 110 S C 2.142 176.613 174.600 -0.215 0.000 1.047 110 S CA 0.065 58.220 58.200 -0.074 0.000 0.953 110 S CB -0.211 62.971 63.200 -0.030 0.000 0.824 110 S HN 0.510 nan 8.310 nan 0.000 0.502 111 Q N 0.438 120.147 119.800 -0.152 0.000 2.297 111 Q HA 0.044 4.384 4.340 0.000 0.000 0.208 111 Q C 1.235 177.064 176.000 -0.285 0.000 0.981 111 Q CA 0.922 56.611 55.803 -0.189 0.000 0.876 111 Q CB -0.137 28.545 28.738 -0.093 0.000 0.921 111 Q HN 0.473 nan 8.270 nan 0.000 0.446 112 L N -1.536 119.542 121.223 -0.241 0.000 2.817 112 L HA 0.154 4.494 4.340 0.000 0.000 0.248 112 L C -0.415 176.403 176.870 -0.086 0.000 1.133 112 L CA -0.281 54.467 54.840 -0.153 0.000 0.935 112 L CB 0.443 42.510 42.059 0.014 0.000 1.266 112 L HN 0.250 nan 8.230 nan 0.000 0.535 113 H N -0.179 118.912 119.070 0.035 0.000 2.826 113 H HA -0.088 4.468 4.556 0.000 0.000 0.306 113 H C 0.196 175.548 175.328 0.039 0.000 1.235 113 H CA 0.414 56.480 56.048 0.030 0.000 1.150 113 H CB -1.979 27.795 29.762 0.020 0.000 1.409 113 H HN 0.281 nan 8.280 nan 0.000 0.420 114 I N 1.780 122.417 120.570 0.110 0.000 2.496 114 I HA 0.160 4.331 4.170 0.000 0.000 0.285 114 I C 1.234 177.404 176.117 0.089 0.000 1.080 114 I CA 0.634 61.996 61.300 0.103 0.000 1.404 114 I CB 1.234 39.289 38.000 0.092 0.000 1.403 114 I HN 0.370 nan 8.210 nan 0.000 0.539 115 T N 2.480 117.090 114.554 0.093 0.000 2.864 115 T HA 0.390 4.740 4.350 0.000 0.000 0.299 115 T C -2.406 172.349 174.700 0.091 0.000 1.166 115 T CA -1.768 60.378 62.100 0.075 0.000 1.007 115 T CB 2.010 70.918 68.868 0.066 0.000 1.219 115 T HN 0.164 nan 8.240 nan 0.000 0.506 116 P HA 0.082 nan 4.420 nan 0.000 0.221 116 P C 1.575 178.947 177.300 0.120 0.000 1.145 116 P CA 1.070 64.228 63.100 0.096 0.000 0.795 116 P CB -0.232 31.500 31.700 0.053 0.000 0.775 117 G N -1.270 107.585 108.800 0.091 0.000 2.430 117 G HA2 -0.115 3.846 3.960 0.000 0.000 0.216 117 G HA3 -0.115 3.846 3.960 0.000 0.000 0.216 117 G C 1.087 176.043 174.900 0.094 0.000 1.146 117 G CA 0.915 46.065 45.100 0.084 0.000 0.793 117 G HN 0.236 nan 8.290 nan 0.000 0.537 118 T N 0.438 115.050 114.554 0.097 0.000 3.023 118 T HA 0.480 4.830 4.350 0.000 0.000 0.253 118 T C 2.477 177.238 174.700 0.101 0.000 1.038 118 T CA 0.574 62.727 62.100 0.087 0.000 0.962 118 T CB 0.641 69.554 68.868 0.076 0.000 1.018 118 T HN 0.282 nan 8.240 nan 0.000 0.521 119 A N 1.661 124.575 122.820 0.157 0.000 1.869 119 A HA -0.210 4.111 4.320 0.000 0.000 0.218 119 A C 1.970 179.602 177.584 0.080 0.000 1.203 119 A CA 1.867 54.036 52.037 0.221 0.000 0.638 119 A CB -1.221 18.010 19.000 0.386 0.000 0.831 119 A HN 0.518 nan 8.150 nan 0.000 0.450 120 Y N 0.716 120.847 120.300 -0.281 0.000 2.097 120 Y HA -0.297 4.253 4.550 0.001 0.000 0.282 120 Y C 2.627 178.310 175.900 -0.363 0.000 1.152 120 Y CA 2.427 59.994 58.100 -0.888 0.000 1.136 120 Y CB -0.738 37.231 38.460 -0.819 0.000 0.975 120 Y HN 0.507 nan 8.280 nan 0.000 0.498 121 Q N -0.594 119.065 119.800 -0.234 0.000 2.077 121 Q HA -0.216 4.124 4.340 0.000 0.000 0.206 121 Q C 2.444 178.331 176.000 -0.188 0.000 0.989 121 Q CA 2.199 57.873 55.803 -0.216 0.000 0.853 121 Q CB -0.397 28.314 28.738 -0.045 0.000 0.907 121 Q HN 0.387 nan 8.270 nan 0.000 0.418 122 S N 0.573 116.230 115.700 -0.072 0.000 2.348 122 S HA -0.172 4.299 4.470 0.000 0.000 0.221 122 S C 1.534 176.141 174.600 0.011 0.000 1.033 122 S CA 1.246 59.444 58.200 -0.003 0.000 1.010 122 S CB -0.451 62.800 63.200 0.084 0.000 0.891 122 S HN 0.381 nan 8.310 nan 0.000 0.442 123 F N 2.483 122.370 119.950 -0.105 0.000 2.043 123 F HA -0.218 4.309 4.527 0.001 0.000 0.297 123 F C 2.380 178.092 175.800 -0.147 0.000 1.121 123 F CA 2.066 60.057 58.000 -0.015 0.000 1.199 123 F CB -0.441 38.493 39.000 -0.110 0.000 0.968 123 F HN 0.092 nan 8.300 nan 0.000 0.478 124 E N 0.082 120.119 120.200 -0.271 0.000 2.153 124 E HA -0.240 4.110 4.350 0.000 0.000 0.194 124 E C 2.089 178.499 176.600 -0.316 0.000 0.988 124 E CA 1.274 57.459 56.400 -0.359 0.000 0.811 124 E CB -0.329 29.048 29.700 -0.539 0.000 0.746 124 E HN 0.524 nan 8.360 nan 0.000 0.466 125 Q N -0.516 119.127 119.800 -0.262 0.000 2.046 125 Q HA -0.061 4.279 4.340 0.000 0.000 0.200 125 Q C 2.075 177.913 176.000 -0.270 0.000 0.975 125 Q CA 1.425 57.100 55.803 -0.212 0.000 0.836 125 Q CB -0.303 28.344 28.738 -0.153 0.000 0.896 125 Q HN 0.210 nan 8.270 nan 0.000 0.428 126 V N -0.597 119.118 119.914 -0.333 0.000 2.255 126 V HA -0.254 3.866 4.120 0.000 0.000 0.247 126 V C 2.214 177.981 176.094 -0.545 0.000 1.051 126 V CA 1.765 63.770 62.300 -0.492 0.000 1.018 126 V CB -0.557 30.809 31.823 -0.761 0.000 0.641 126 V HN 0.253 nan 8.190 nan 0.000 0.445 127 V N 0.481 120.047 119.914 -0.580 0.000 2.358 127 V HA -0.209 3.911 4.120 0.000 0.000 0.246 127 V C 2.278 178.173 176.094 -0.331 0.000 1.047 127 V CA 1.978 63.957 62.300 -0.534 0.000 1.035 127 V CB -0.854 30.521 31.823 -0.747 0.000 0.658 127 V HN 0.569 nan 8.190 nan 0.000 0.452 128 N N 0.082 118.624 118.700 -0.264 0.000 2.223 128 N HA -0.178 4.562 4.740 0.000 0.000 0.185 128 N C 1.910 177.347 175.510 -0.122 0.000 1.016 128 N CA 1.472 54.451 53.050 -0.117 0.000 0.863 128 N CB -0.170 38.254 38.487 -0.105 0.000 0.983 128 N HN 0.588 nan 8.380 nan 0.000 0.429 129 E N 1.450 121.530 120.200 -0.201 0.000 2.046 129 E HA -0.011 4.340 4.350 0.000 0.000 0.190 129 E C 2.025 178.476 176.600 -0.249 0.000 0.982 129 E CA 0.423 56.704 56.400 -0.198 0.000 0.800 129 E CB -0.475 29.093 29.700 -0.220 0.000 0.756 129 E HN 0.202 nan 8.360 nan 0.000 0.449 130 L N -0.425 120.569 121.223 -0.382 0.000 2.051 130 L HA -0.192 4.148 4.340 0.000 0.000 0.214 130 L C 1.100 177.615 176.870 -0.592 0.000 1.076 130 L CA 1.633 56.134 54.840 -0.565 0.000 0.758 130 L CB -0.172 41.395 42.059 -0.819 0.000 0.890 130 L HN 0.218 nan 8.230 nan 0.000 0.433 131 F N -1.004 118.828 119.950 -0.196 0.000 2.641 131 F HA 0.175 4.702 4.527 0.001 0.000 0.302 131 F C 2.100 177.824 175.800 -0.127 0.000 1.098 131 F CA -0.191 57.709 58.000 -0.166 0.000 1.318 131 F CB -0.417 38.508 39.000 -0.125 0.000 1.035 131 F HN 0.017 nan 8.300 nan 0.000 0.551 132 R N 0.816 121.313 120.500 -0.004 0.000 2.119 132 R HA -0.248 4.092 4.340 0.000 0.000 0.246 132 R C 1.476 177.770 176.300 -0.011 0.000 1.146 132 R CA 2.475 58.565 56.100 -0.017 0.000 0.962 132 R CB -0.417 29.848 30.300 -0.059 0.000 0.863 132 R HN 0.176 nan 8.270 nan 0.000 0.442 133 D N -1.064 119.320 120.400 -0.028 0.000 2.289 133 D HA 0.143 4.783 4.640 0.000 0.000 0.207 133 D C 0.511 176.800 176.300 -0.018 0.000 0.966 133 D CA 1.299 55.283 54.000 -0.027 0.000 0.868 133 D CB 0.682 41.456 40.800 -0.044 0.000 0.943 133 D HN 0.541 nan 8.370 nan 0.000 0.514 134 G N -1.671 107.121 108.800 -0.013 0.000 2.291 134 G HA2 0.177 4.137 3.960 0.000 0.000 0.249 134 G HA3 0.177 4.137 3.960 0.000 0.000 0.249 134 G C -1.622 173.212 174.900 -0.110 0.000 1.340 134 G CA -0.276 44.794 45.100 -0.051 0.000 1.017 134 G HN 0.072 nan 8.290 nan 0.000 0.470 135 V N 1.275 120.975 119.914 -0.357 0.000 2.876 135 V HA 0.793 4.913 4.120 0.000 0.000 0.312 135 V C -0.825 174.731 176.094 -0.896 0.000 1.085 135 V CA -1.063 60.788 62.300 -0.748 0.000 0.945 135 V CB 2.053 32.925 31.823 -1.585 0.000 1.017 135 V HN 0.841 nan 8.190 nan 0.000 0.428 136 N N 0.917 119.176 118.700 -0.735 0.000 2.571 136 N HA 0.393 5.133 4.740 0.000 0.000 0.273 136 N C -0.014 175.231 175.510 -0.442 0.000 1.340 136 N CA -0.755 52.038 53.050 -0.427 0.000 0.789 136 N CB 1.607 40.060 38.487 -0.056 0.000 1.514 136 N HN 0.723 nan 8.380 nan 0.000 0.499 137 W N 0.427 121.767 121.300 0.067 0.000 2.436 137 W HA 0.083 4.743 4.660 0.000 0.000 0.284 137 W C 2.131 178.727 176.519 0.128 0.000 1.225 137 W CA 0.772 58.207 57.345 0.150 0.000 1.271 137 W CB -0.205 29.518 29.460 0.437 0.000 1.114 137 W HN 0.763 nan 8.180 nan 0.000 0.559 138 G N 0.809 109.831 108.800 0.371 0.000 2.446 138 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 138 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 138 G C 1.509 176.480 174.900 0.118 0.000 1.168 138 G CA 0.899 46.174 45.100 0.292 0.000 0.771 138 G HN 0.192 nan 8.290 nan 0.000 0.551 139 R N -0.170 120.336 120.500 0.010 0.000 2.092 139 R HA 0.105 4.445 4.340 0.000 0.000 0.231 139 R C 2.554 178.840 176.300 -0.023 0.000 1.119 139 R CA 0.866 56.870 56.100 -0.160 0.000 0.970 139 R CB -0.368 29.751 30.300 -0.302 0.000 0.864 139 R HN 0.374 nan 8.270 nan 0.000 0.440 140 I N 0.315 120.993 120.570 0.179 0.000 2.286 140 I HA -0.243 3.928 4.170 0.000 0.000 0.248 140 I C 2.187 178.543 176.117 0.399 0.000 1.115 140 I CA 1.087 62.597 61.300 0.349 0.000 1.392 140 I CB -0.131 37.987 38.000 0.197 0.000 1.065 140 I HN -0.016 nan 8.210 nan 0.000 0.418 141 V N 0.891 120.914 119.914 0.182 0.000 2.427 141 V HA -0.249 3.871 4.120 0.000 0.000 0.248 141 V C 2.674 178.685 176.094 -0.139 0.000 1.051 141 V CA 1.857 64.202 62.300 0.075 0.000 1.048 141 V CB -0.784 31.093 31.823 0.090 0.000 0.666 141 V HN 0.476 nan 8.190 nan 0.000 0.456 142 A N -0.307 122.284 122.820 -0.382 0.000 1.902 142 A HA -0.252 4.068 4.320 0.000 0.000 0.217 142 A C 2.103 179.594 177.584 -0.156 0.000 1.181 142 A CA 2.027 53.665 52.037 -0.665 0.000 0.623 142 A CB -0.730 17.925 19.000 -0.574 0.000 0.818 142 A HN 0.558 nan 8.150 nan 0.000 0.443 143 F N -0.328 119.526 119.950 -0.160 0.000 2.095 143 F HA -0.187 4.341 4.527 0.000 0.000 0.298 143 F C 1.879 177.647 175.800 -0.054 0.000 1.104 143 F CA 1.852 59.813 58.000 -0.064 0.000 1.232 143 F CB -0.457 38.594 39.000 0.085 0.000 0.987 143 F HN 0.205 nan 8.300 nan 0.000 0.475 144 F N 0.513 120.371 119.950 -0.154 0.000 2.075 144 F HA -0.182 4.346 4.527 0.000 0.000 0.297 144 F C 2.771 178.350 175.800 -0.369 0.000 1.113 144 F CA 1.899 59.576 58.000 -0.539 0.000 1.218 144 F CB -1.158 37.263 39.000 -0.965 0.000 0.984 144 F HN -0.108 nan 8.300 nan 0.000 0.472 145 S N 0.066 115.801 115.700 0.059 0.000 2.370 145 S HA -0.231 4.239 4.470 0.000 0.000 0.226 145 S C 1.852 176.607 174.600 0.259 0.000 1.033 145 S CA 1.376 59.706 58.200 0.217 0.000 1.011 145 S CB -0.791 62.469 63.200 0.100 0.000 0.852 145 S HN 0.379 nan 8.310 nan 0.000 0.457 146 F N 2.670 122.723 119.950 0.171 0.000 2.069 146 F HA -0.068 4.460 4.527 0.000 0.000 0.298 146 F C 2.313 178.178 175.800 0.109 0.000 1.113 146 F CA 1.469 59.601 58.000 0.220 0.000 1.214 146 F CB -1.202 37.796 39.000 -0.005 0.000 0.978 146 F HN 0.197 nan 8.300 nan 0.000 0.474 147 G N -0.537 108.114 108.800 -0.249 0.000 2.442 147 G HA2 -0.186 3.774 3.960 0.000 0.000 0.219 147 G HA3 -0.186 3.774 3.960 0.000 0.000 0.219 147 G C 1.921 176.768 174.900 -0.089 0.000 1.141 147 G CA 0.732 45.662 45.100 -0.284 0.000 0.763 147 G HN 0.694 nan 8.290 nan 0.000 0.554 148 G N 1.110 109.967 108.800 0.095 0.000 2.421 148 G HA2 0.048 4.009 3.960 0.000 0.000 0.216 148 G HA3 0.048 4.009 3.960 0.000 0.000 0.216 148 G C 2.076 177.020 174.900 0.073 0.000 1.171 148 G CA 1.521 46.736 45.100 0.191 0.000 0.775 148 G HN 0.626 nan 8.290 nan 0.000 0.543 149 A N 0.233 123.096 122.820 0.071 0.000 1.933 149 A HA 0.042 4.362 4.320 0.000 0.000 0.218 149 A C 2.363 179.973 177.584 0.044 0.000 1.175 149 A CA 1.613 53.707 52.037 0.096 0.000 0.628 149 A CB -0.445 18.741 19.000 0.310 0.000 0.814 149 A HN 0.352 nan 8.150 nan 0.000 0.444 150 L N -0.325 120.861 121.223 -0.062 0.000 2.012 150 L HA -0.193 4.148 4.340 0.000 0.000 0.210 150 L C 2.612 179.429 176.870 -0.089 0.000 1.073 150 L CA 1.996 56.762 54.840 -0.123 0.000 0.748 150 L CB -0.817 41.055 42.059 -0.311 0.000 0.891 150 L HN 0.521 nan 8.230 nan 0.000 0.431 151 C N -2.320 116.929 119.300 -0.086 0.000 2.462 151 C HA -0.119 4.341 4.460 0.000 0.000 0.278 151 C C 2.720 177.625 174.990 -0.143 0.000 1.253 151 C CA 0.747 59.692 59.018 -0.122 0.000 1.713 151 C CB -0.800 26.909 27.740 -0.053 0.000 2.049 151 C HN 0.423 nan 8.230 nan 0.000 0.477 152 V N 1.002 120.888 119.914 -0.046 0.000 2.324 152 V HA -0.269 3.851 4.120 0.000 0.000 0.250 152 V C 2.332 178.411 176.094 -0.025 0.000 1.060 152 V CA 2.148 64.451 62.300 0.006 0.000 1.042 152 V CB -0.693 31.178 31.823 0.080 0.000 0.650 152 V HN 0.636 nan 8.190 nan 0.000 0.450 153 E N -0.611 119.577 120.200 -0.019 0.000 2.216 153 E HA -0.087 4.263 4.350 0.000 0.000 0.192 153 E C 2.355 178.914 176.600 -0.067 0.000 0.988 153 E CA 0.990 57.383 56.400 -0.011 0.000 0.834 153 E CB -0.053 29.663 29.700 0.028 0.000 0.772 153 E HN 0.535 nan 8.360 nan 0.000 0.479 154 S N 0.540 116.167 115.700 -0.120 0.000 2.383 154 S HA -0.106 4.365 4.470 0.000 0.000 0.227 154 S C 2.182 176.646 174.600 -0.226 0.000 1.026 154 S CA 0.711 58.819 58.200 -0.153 0.000 0.981 154 S CB -0.014 63.074 63.200 -0.186 0.000 0.818 154 S HN 0.062 nan 8.310 nan 0.000 0.472 155 V N 2.554 122.257 119.914 -0.350 0.000 2.427 155 V HA -0.142 3.978 4.120 0.000 0.000 0.248 155 V C 1.922 177.824 176.094 -0.320 0.000 1.051 155 V CA 1.566 63.573 62.300 -0.488 0.000 1.048 155 V CB -0.644 30.658 31.823 -0.868 0.000 0.666 155 V HN 0.394 nan 8.190 nan 0.000 0.456 156 D N 0.432 120.719 120.400 -0.189 0.000 2.218 156 D HA -0.113 4.527 4.640 0.000 0.000 0.204 156 D C 1.501 177.790 176.300 -0.019 0.000 0.976 156 D CA 1.122 55.108 54.000 -0.024 0.000 0.853 156 D CB -0.106 40.727 40.800 0.055 0.000 0.939 156 D HN 0.443 nan 8.370 nan 0.000 0.481 157 K N 1.122 121.493 120.400 -0.048 0.000 2.832 157 K HA 0.065 4.385 4.320 0.000 0.000 0.211 157 K C -0.379 176.198 176.600 -0.038 0.000 1.112 157 K CA -0.197 56.075 56.287 -0.026 0.000 1.108 157 K CB 0.889 33.382 32.500 -0.012 0.000 0.899 157 K HN -0.202 nan 8.250 nan 0.000 0.464 158 E N 0.149 120.317 120.200 -0.055 0.000 2.440 158 E HA -0.233 4.117 4.350 0.000 0.000 0.246 158 E C -0.149 176.413 176.600 -0.063 0.000 1.165 158 E CA 1.131 57.501 56.400 -0.050 0.000 0.726 158 E CB -1.500 28.187 29.700 -0.021 0.000 1.271 158 E HN 0.537 nan 8.360 nan 0.000 0.397 159 M N -0.080 119.459 119.600 -0.101 0.000 2.911 159 M HA 0.046 4.526 4.480 0.000 0.000 0.381 159 M C 1.501 177.694 176.300 -0.178 0.000 1.287 159 M CA -0.286 54.952 55.300 -0.103 0.000 0.858 159 M CB 0.678 33.233 32.600 -0.075 0.000 1.385 159 M HN -0.066 nan 8.290 nan 0.000 0.504 160 Q N 0.023 119.693 119.800 -0.216 0.000 2.308 160 Q HA -0.141 4.199 4.340 0.000 0.000 0.209 160 Q C 1.844 177.666 176.000 -0.297 0.000 0.985 160 Q CA 1.519 57.101 55.803 -0.367 0.000 0.881 160 Q CB -1.132 27.484 28.738 -0.203 0.000 0.917 160 Q HN 0.525 nan 8.270 nan 0.000 0.443 161 V N 1.190 121.002 119.914 -0.170 0.000 2.469 161 V HA -0.225 3.895 4.120 0.000 0.000 0.251 161 V C 2.179 178.152 176.094 -0.201 0.000 1.064 161 V CA 1.287 63.501 62.300 -0.143 0.000 1.066 161 V CB -0.380 31.391 31.823 -0.087 0.000 0.667 161 V HN 0.356 nan 8.190 nan 0.000 0.461 162 L N -0.815 120.276 121.223 -0.219 0.000 2.201 162 L HA -0.104 4.236 4.340 0.000 0.000 0.212 162 L C 2.460 179.118 176.870 -0.353 0.000 1.105 162 L CA 1.136 55.819 54.840 -0.261 0.000 0.775 162 L CB -0.698 41.262 42.059 -0.165 0.000 0.913 162 L HN 0.257 nan 8.230 nan 0.000 0.440 163 V N 0.357 120.048 119.914 -0.371 0.000 2.222 163 V HA -0.387 3.733 4.120 0.000 0.000 0.252 163 V C 2.696 178.637 176.094 -0.255 0.000 1.060 163 V CA 2.497 64.588 62.300 -0.348 0.000 1.027 163 V CB -1.038 30.460 31.823 -0.541 0.000 0.644 163 V HN 0.689 nan 8.190 nan 0.000 0.448 164 S N 0.050 115.575 115.700 -0.291 0.000 2.423 164 S HA -0.183 4.287 4.470 0.000 0.000 0.231 164 S C 1.996 176.416 174.600 -0.299 0.000 1.014 164 S CA 1.309 59.381 58.200 -0.213 0.000 0.965 164 S CB -0.494 62.577 63.200 -0.215 0.000 0.785 164 S HN 0.578 nan 8.310 nan 0.000 0.495 165 R N 0.724 120.931 120.500 -0.488 0.000 2.075 165 R HA 0.161 4.501 4.340 0.000 0.000 0.232 165 R C 2.293 177.747 176.300 -1.410 0.000 1.126 165 R CA 1.623 57.193 56.100 -0.882 0.000 0.963 165 R CB -0.576 29.176 30.300 -0.912 0.000 0.858 165 R HN 0.444 nan 8.270 nan 0.000 0.435 166 I N 0.659 120.607 120.570 -1.037 0.000 2.226 166 I HA -0.279 3.892 4.170 0.000 0.000 0.245 166 I C 2.625 178.494 176.117 -0.413 0.000 1.100 166 I CA 1.255 62.105 61.300 -0.749 0.000 1.374 166 I CB -0.426 37.356 38.000 -0.363 0.000 1.057 166 I HN 0.203 nan 8.210 nan 0.000 0.413 167 A N -0.203 122.495 122.820 -0.202 0.000 1.883 167 A HA -0.283 4.037 4.320 0.000 0.000 0.217 167 A C 2.494 180.060 177.584 -0.031 0.000 1.186 167 A CA 2.410 54.444 52.037 -0.004 0.000 0.624 167 A CB -0.946 18.198 19.000 0.241 0.000 0.822 167 A HN 0.410 nan 8.150 nan 0.000 0.444 168 S N -1.437 114.180 115.700 -0.138 0.000 2.359 168 S HA -0.185 4.285 4.470 0.000 0.000 0.224 168 S C 1.813 176.463 174.600 0.085 0.000 1.035 168 S CA 1.626 59.792 58.200 -0.056 0.000 1.018 168 S CB -0.489 62.625 63.200 -0.143 0.000 0.876 168 S HN 0.699 nan 8.310 nan 0.000 0.448 169 W N 1.340 122.597 121.300 -0.071 0.000 2.363 169 W HA 0.011 4.671 4.660 0.000 0.000 0.296 169 W C 2.400 178.973 176.519 0.091 0.000 1.212 169 W CA 0.401 57.690 57.345 -0.094 0.000 1.260 169 W CB -1.387 27.715 29.460 -0.596 0.000 1.131 169 W HN 0.414 nan 8.180 nan 0.000 0.530 170 M N 0.053 119.805 119.600 0.252 0.000 2.077 170 M HA -0.122 4.358 4.480 0.000 0.000 0.261 170 M C 2.459 179.045 176.300 0.476 0.000 1.070 170 M CA 2.107 57.690 55.300 0.472 0.000 1.125 170 M CB -0.958 31.716 32.600 0.122 0.000 1.339 170 M HN -0.079 nan 8.290 nan 0.000 0.409 171 A N 0.006 122.997 122.820 0.285 0.000 1.883 171 A HA -0.165 4.155 4.320 0.000 0.000 0.217 171 A C 2.207 179.937 177.584 0.244 0.000 1.186 171 A CA 2.361 54.541 52.037 0.238 0.000 0.624 171 A CB -1.258 17.841 19.000 0.166 0.000 0.822 171 A HN 0.464 nan 8.150 nan 0.000 0.444 172 T N -1.761 112.955 114.554 0.270 0.000 2.684 172 T HA -0.188 4.162 4.350 0.000 0.000 0.267 172 T C 1.812 176.679 174.700 0.279 0.000 1.036 172 T CA 1.808 64.061 62.100 0.255 0.000 1.148 172 T CB -0.425 68.623 68.868 0.301 0.000 0.863 172 T HN 0.559 nan 8.240 nan 0.000 0.436 173 Y N 1.024 121.507 120.300 0.306 0.000 2.242 173 Y HA -0.040 4.510 4.550 0.001 0.000 0.291 173 Y C 2.107 178.050 175.900 0.073 0.000 1.137 173 Y CA 0.728 58.986 58.100 0.262 0.000 1.181 173 Y CB -0.366 38.309 38.460 0.358 0.000 0.989 173 Y HN 0.068 nan 8.280 nan 0.000 0.527 174 L N 0.880 122.221 121.223 0.197 0.000 1.994 174 L HA -0.263 4.077 4.340 0.000 0.000 0.208 174 L C 1.962 178.826 176.870 -0.009 0.000 1.071 174 L CA 2.040 56.904 54.840 0.039 0.000 0.745 174 L CB -1.130 41.053 42.059 0.206 0.000 0.892 174 L HN 0.221 nan 8.230 nan 0.000 0.431 175 N N -0.135 118.596 118.700 0.052 0.000 2.120 175 N HA -0.162 4.578 4.740 0.000 0.000 0.188 175 N C 1.433 176.890 175.510 -0.087 0.000 1.024 175 N CA 1.655 54.713 53.050 0.014 0.000 0.852 175 N CB -0.390 38.128 38.487 0.052 0.000 1.003 175 N HN 0.460 nan 8.380 nan 0.000 0.424 176 D N -0.458 119.863 120.400 -0.131 0.000 2.162 176 D HA -0.040 4.600 4.640 0.000 0.000 0.203 176 D C 1.119 177.039 176.300 -0.633 0.000 0.967 176 D CA 1.161 54.968 54.000 -0.322 0.000 0.840 176 D CB -0.132 40.497 40.800 -0.284 0.000 0.972 176 D HN 0.469 nan 8.370 nan 0.000 0.482 177 H N -1.426 117.326 119.070 -0.531 0.000 3.058 177 H HA 0.243 4.800 4.556 0.001 0.000 0.258 177 H C 1.220 176.210 175.328 -0.564 0.000 1.015 177 H CA 0.002 55.676 56.048 -0.623 0.000 1.210 177 H CB 0.746 29.894 29.762 -1.023 0.000 1.481 177 H HN -0.071 nan 8.280 nan 0.000 0.492 178 L N 0.091 121.063 121.223 -0.418 0.000 2.362 178 L HA 0.103 4.443 4.340 0.000 0.000 0.204 178 L C 2.247 179.018 176.870 -0.165 0.000 1.060 178 L CA 0.929 55.549 54.840 -0.367 0.000 0.827 178 L CB -0.405 41.392 42.059 -0.437 0.000 1.027 178 L HN 0.074 nan 8.230 nan 0.000 0.474 179 E N 0.583 120.716 120.200 -0.112 0.000 2.108 179 E HA -0.220 4.130 4.350 0.000 0.000 0.203 179 E C -0.682 175.882 176.600 -0.060 0.000 1.022 179 E CA 2.123 58.498 56.400 -0.043 0.000 0.823 179 E CB -1.225 28.467 29.700 -0.013 0.000 0.744 179 E HN 0.232 nan 8.360 nan 0.000 0.456 180 P HA -0.147 nan 4.420 nan 0.000 0.214 180 P C 0.982 178.240 177.300 -0.071 0.000 1.163 180 P CA 1.782 64.838 63.100 -0.074 0.000 0.889 180 P CB -0.385 31.265 31.700 -0.083 0.000 0.790 181 W N 0.261 121.417 121.300 -0.240 0.000 2.338 181 W HA -0.175 4.485 4.660 0.000 0.000 0.304 181 W C 2.020 178.342 176.519 -0.329 0.000 1.212 181 W CA 1.400 58.578 57.345 -0.279 0.000 1.264 181 W CB -0.772 28.483 29.460 -0.342 0.000 1.142 181 W HN -0.197 nan 8.180 nan 0.000 0.512 182 I N 0.367 120.892 120.570 -0.074 0.000 2.127 182 I HA -0.402 3.768 4.170 0.000 0.000 0.241 182 I C 2.648 178.598 176.117 -0.277 0.000 1.075 182 I CA 1.427 62.567 61.300 -0.266 0.000 1.334 182 I CB -0.853 36.989 38.000 -0.263 0.000 1.040 182 I HN 0.063 nan 8.210 nan 0.000 0.405 183 Q N 0.342 120.037 119.800 -0.175 0.000 2.050 183 Q HA -0.257 4.083 4.340 0.000 0.000 0.202 183 Q C 2.057 177.949 176.000 -0.180 0.000 0.980 183 Q CA 1.534 57.263 55.803 -0.124 0.000 0.840 183 Q CB -0.499 28.196 28.738 -0.072 0.000 0.898 183 Q HN 0.412 nan 8.270 nan 0.000 0.424 184 E N 1.030 121.076 120.200 -0.258 0.000 2.209 184 E HA -0.118 4.232 4.350 0.000 0.000 0.196 184 E C 1.022 177.409 176.600 -0.355 0.000 0.993 184 E CA 0.916 57.144 56.400 -0.285 0.000 0.819 184 E CB -0.098 29.406 29.700 -0.327 0.000 0.745 184 E HN 0.277 nan 8.360 nan 0.000 0.477 185 N N -1.107 117.286 118.700 -0.510 0.000 2.322 185 N HA 0.068 4.808 4.740 0.000 0.000 0.194 185 N C 0.467 175.901 175.510 -0.127 0.000 1.126 185 N CA 0.734 53.512 53.050 -0.453 0.000 0.845 185 N CB 1.006 38.931 38.487 -0.937 0.000 0.976 185 N HN 0.314 nan 8.380 nan 0.000 0.475 186 G N 0.172 108.915 108.800 -0.094 0.000 2.179 186 G HA2 -0.137 3.824 3.960 0.000 0.000 0.220 186 G HA3 -0.137 3.824 3.960 0.000 0.000 0.220 186 G C 0.431 175.359 174.900 0.047 0.000 0.990 186 G CA 0.074 45.171 45.100 -0.004 0.000 0.646 186 G HN 0.699 nan 8.290 nan 0.000 0.517 187 G N -1.979 106.848 108.800 0.045 0.000 2.757 187 G HA2 -0.052 3.908 3.960 0.000 0.000 0.638 187 G HA3 -0.052 3.908 3.960 0.000 0.000 0.638 187 G C 0.517 175.525 174.900 0.180 0.000 1.344 187 G CA 0.384 45.541 45.100 0.095 0.000 0.855 187 G HN 0.991 nan 8.290 nan 0.000 0.537 188 W N -0.260 121.175 121.300 0.225 0.000 2.468 188 W HA 0.079 4.740 4.660 0.000 0.000 0.262 188 W C 2.144 178.714 176.519 0.085 0.000 1.241 188 W CA 1.069 58.533 57.345 0.198 0.000 1.232 188 W CB 0.024 29.581 29.460 0.163 0.000 1.124 188 W HN 0.592 nan 8.180 nan 0.000 0.597 189 D N -0.844 119.707 120.400 0.253 0.000 2.218 189 D HA -0.141 4.499 4.640 0.000 0.000 0.204 189 D C 2.043 178.369 176.300 0.042 0.000 0.976 189 D CA 1.637 55.715 54.000 0.130 0.000 0.853 189 D CB -0.660 40.197 40.800 0.094 0.000 0.939 189 D HN 0.064 nan 8.370 nan 0.000 0.481 190 T N 0.158 114.728 114.554 0.026 0.000 2.867 190 T HA -0.119 4.232 4.350 0.000 0.000 0.268 190 T C 1.603 176.114 174.700 -0.316 0.000 1.057 190 T CA 0.446 62.513 62.100 -0.055 0.000 1.136 190 T CB -0.266 68.666 68.868 0.107 0.000 0.874 190 T HN 0.134 nan 8.240 nan 0.000 0.466 191 F N 2.069 121.576 119.950 -0.739 0.000 2.128 191 F HA -0.043 4.484 4.527 0.001 0.000 0.295 191 F C 2.198 177.823 175.800 -0.292 0.000 1.100 191 F CA 0.511 57.938 58.000 -0.955 0.000 1.260 191 F CB -0.775 37.695 39.000 -0.884 0.000 1.009 191 F HN -0.104 nan 8.300 nan 0.000 0.476 192 V N 0.959 120.753 119.914 -0.200 0.000 2.324 192 V HA -0.353 3.767 4.120 0.000 0.000 0.250 192 V C 2.206 178.180 176.094 -0.200 0.000 1.060 192 V CA 2.342 64.532 62.300 -0.183 0.000 1.042 192 V CB -0.751 31.062 31.823 -0.017 0.000 0.650 192 V HN 0.356 nan 8.190 nan 0.000 0.450 193 D N -0.040 120.264 120.400 -0.160 0.000 2.084 193 D HA -0.081 4.560 4.640 0.000 0.000 0.196 193 D C 2.182 178.392 176.300 -0.149 0.000 0.985 193 D CA 1.233 55.160 54.000 -0.123 0.000 0.826 193 D CB -0.173 40.583 40.800 -0.074 0.000 0.978 193 D HN 0.354 nan 8.370 nan 0.000 0.456 194 L N -0.093 121.017 121.223 -0.190 0.000 2.141 194 L HA -0.147 4.193 4.340 0.000 0.000 0.209 194 L C 2.269 179.056 176.870 -0.139 0.000 1.094 194 L CA 0.631 55.389 54.840 -0.136 0.000 0.763 194 L CB -0.501 41.491 42.059 -0.112 0.000 0.908 194 L HN 0.047 nan 8.230 nan 0.000 0.437 195 Y N 1.295 121.325 120.300 -0.450 0.000 2.975 195 Y HA 0.028 4.578 4.550 0.001 0.000 0.205 195 Y C 1.582 177.345 175.900 -0.228 0.000 0.883 195 Y CA 0.663 58.513 58.100 -0.416 0.000 0.893 195 Y CB -0.705 37.252 38.460 -0.839 0.000 1.068 195 Y HN -0.100 nan 8.280 nan 0.000 0.521 196 G N 0.939 109.334 108.800 -0.676 0.000 3.727 196 G HA2 0.470 4.430 3.960 0.000 0.000 0.301 196 G HA3 0.470 4.430 3.960 0.000 0.000 0.301 196 G C -0.784 173.974 174.900 -0.237 0.000 1.128 196 G CA 0.561 45.344 45.100 -0.530 0.000 1.545 196 G HN 0.953 nan 8.290 nan 0.000 0.555 197 N N 0.000 118.587 118.700 -0.188 0.000 1.763 197 N HA 0.000 4.740 4.740 0.000 0.000 0.220 197 N CA 0.000 nan 53.050 nan 0.000 0.885 197 N CB 0.000 nan 38.487 nan 0.000 1.341 197 N HN 0.000 nan 8.380 nan 0.000 0.667