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 2xm3_1_D DATA FIRST_RESID 9 DATA SEQUENCE EMKKGRGYVY QLEYHLIWCV KYRHQVLVGE VADGLKDILR DIAAQNGLEV DATA SEQUENCE ITMEVMPDHV HLLLSATPQQ AIPDFVKALK GASARRMFVA YPQLKEKLWG DATA SEQUENCE GNLWNPSYCI LTVSENTRAQ IQKYIESQH 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.536 176.600 -0.107 0.000 1.382 9 E CA 0.000 56.354 56.400 -0.077 0.000 0.976 9 E CB 0.000 29.660 29.700 -0.067 0.000 0.812 10 M N 3.165 122.697 119.600 -0.113 0.000 2.184 10 M HA 0.251 4.731 4.480 0.000 0.000 0.351 10 M C -0.287 175.878 176.300 -0.224 0.000 1.395 10 M CA 0.382 55.585 55.300 -0.161 0.000 1.117 10 M CB 0.856 33.386 32.600 -0.117 0.000 1.708 10 M HN 0.079 nan 8.290 nan 0.000 0.468 11 K N 2.968 123.127 120.400 -0.403 0.000 2.090 11 K HA 0.485 4.805 4.320 0.000 0.000 0.250 11 K C -0.534 175.780 176.600 -0.477 0.000 1.004 11 K CA -0.556 55.443 56.287 -0.479 0.000 0.919 11 K CB 1.130 33.227 32.500 -0.672 0.000 1.045 11 K HN 0.481 nan 8.250 nan 0.000 0.471 12 K N 0.038 120.307 120.400 -0.219 0.000 2.469 12 K HA 0.506 4.826 4.320 0.000 0.000 0.254 12 K C -0.560 176.109 176.600 0.115 0.000 0.939 12 K CA -0.951 55.317 56.287 -0.031 0.000 0.812 12 K CB 2.296 34.766 32.500 -0.051 0.000 1.301 12 K HN 0.763 nan 8.250 nan 0.000 0.433 13 G N 0.065 108.909 108.800 0.074 0.000 3.105 13 G HA2 0.227 4.188 3.960 0.000 0.000 0.277 13 G HA3 0.227 4.188 3.960 0.000 0.000 0.277 13 G C 0.016 174.621 174.900 -0.491 0.000 1.375 13 G CA -0.532 44.495 45.100 -0.122 0.000 0.962 13 G HN 0.550 nan 8.290 nan 0.000 0.541 14 R N -0.994 119.202 120.500 -0.506 0.000 2.120 14 R HA -0.044 4.297 4.340 0.000 0.000 0.234 14 R C 1.427 177.477 176.300 -0.416 0.000 1.123 14 R CA 1.593 57.479 56.100 -0.357 0.000 0.975 14 R CB -0.251 29.943 30.300 -0.176 0.000 0.866 14 R HN 0.512 nan 8.270 nan 0.000 0.446 15 G N -0.817 107.522 108.800 -0.769 0.000 4.552 15 G HA2 0.229 4.189 3.960 0.000 0.000 0.281 15 G HA3 0.229 4.189 3.960 0.000 0.000 0.281 15 G C -1.159 173.642 174.900 -0.166 0.000 1.037 15 G CA -0.344 44.562 45.100 -0.324 0.000 0.806 15 G HN 0.273 nan 8.290 nan 0.000 0.495 16 Y N -2.071 118.282 120.300 0.089 0.000 2.662 16 Y HA 0.641 5.191 4.550 0.000 0.000 0.334 16 Y C -0.948 175.076 175.900 0.207 0.000 1.185 16 Y CA -2.193 55.984 58.100 0.128 0.000 1.074 16 Y CB 0.881 39.406 38.460 0.109 0.000 1.330 16 Y HN 0.429 nan 8.280 nan 0.000 0.458 17 V N 0.427 120.564 119.914 0.371 0.000 2.656 17 V HA 0.979 5.100 4.120 0.000 0.000 0.307 17 V C -1.441 174.835 176.094 0.302 0.000 1.051 17 V CA -1.015 61.421 62.300 0.227 0.000 0.893 17 V CB 1.348 33.210 31.823 0.064 0.000 0.999 17 V HN 1.302 nan 8.190 nan 0.000 0.426 18 Y N 1.394 121.744 120.300 0.083 0.000 2.725 18 Y HA 0.863 5.413 4.550 0.000 0.000 0.333 18 Y C -0.939 174.964 175.900 0.005 0.000 1.242 18 Y CA -1.136 56.989 58.100 0.042 0.000 1.059 18 Y CB 1.916 40.405 38.460 0.049 0.000 1.306 18 Y HN 0.726 nan 8.280 nan 0.000 0.454 19 Q N 1.728 121.588 119.800 0.100 0.000 2.526 19 Q HA 0.573 4.913 4.340 0.000 0.000 0.238 19 Q C -2.517 173.496 176.000 0.022 0.000 0.866 19 Q CA -0.234 55.567 55.803 -0.003 0.000 0.801 19 Q CB 1.359 30.060 28.738 -0.062 0.000 1.380 19 Q HN 0.792 nan 8.270 nan 0.000 0.446 20 L N 2.949 124.199 121.223 0.045 0.000 2.343 20 L HA 0.652 4.992 4.340 0.000 0.000 0.278 20 L C -0.394 176.288 176.870 -0.313 0.000 0.996 20 L CA -0.496 54.253 54.840 -0.151 0.000 0.831 20 L CB 1.882 43.907 42.059 -0.057 0.000 1.232 20 L HN 0.543 nan 8.230 nan 0.000 0.413 21 E N 2.658 122.561 120.200 -0.496 0.000 2.293 21 E HA 0.625 4.975 4.350 0.000 0.000 0.270 21 E C -1.785 174.500 176.600 -0.525 0.000 0.879 21 E CA -0.801 55.358 56.400 -0.401 0.000 0.756 21 E CB 2.766 32.328 29.700 -0.231 0.000 1.208 21 E HN 0.312 nan 8.360 nan 0.000 0.428 22 Y N 0.012 120.286 120.300 -0.042 0.000 2.504 22 Y HA 0.294 4.844 4.550 0.000 0.000 0.344 22 Y C -0.271 175.640 175.900 0.019 0.000 1.023 22 Y CA -1.100 57.019 58.100 0.032 0.000 1.020 22 Y CB 1.547 40.099 38.460 0.152 0.000 1.282 22 Y HN 0.457 nan 8.280 nan 0.000 0.454 23 H N 3.104 122.354 119.070 0.300 0.000 2.562 23 H HA 0.418 4.974 4.556 0.000 0.000 0.314 23 H C -1.217 174.289 175.328 0.297 0.000 1.079 23 H CA -0.453 55.770 56.048 0.292 0.000 1.349 23 H CB 1.955 31.852 29.762 0.225 0.000 1.432 23 H HN 0.493 nan 8.280 nan 0.000 0.479 24 L N 5.531 127.016 121.223 0.435 0.000 2.356 24 L HA 0.461 4.801 4.340 0.000 0.000 0.277 24 L C -1.420 175.660 176.870 0.349 0.000 0.996 24 L CA -0.481 54.592 54.840 0.389 0.000 0.822 24 L CB 0.972 43.265 42.059 0.389 0.000 1.256 24 L HN 0.371 nan 8.230 nan 0.000 0.413 25 I N 4.762 125.512 120.570 0.301 0.000 2.730 25 I HA 0.740 4.910 4.170 0.000 0.000 0.298 25 I C -1.209 175.062 176.117 0.256 0.000 1.089 25 I CA -0.114 61.266 61.300 0.134 0.000 1.041 25 I CB 1.951 39.977 38.000 0.043 0.000 1.235 25 I HN 0.768 nan 8.210 nan 0.000 0.423 26 W N 3.655 124.966 121.300 0.018 0.000 3.137 26 W HA 0.802 5.462 4.660 0.000 0.000 0.324 26 W C -1.988 174.545 176.519 0.023 0.000 1.253 26 W CA -0.919 56.408 57.345 -0.030 0.000 1.183 26 W CB 0.408 29.770 29.460 -0.163 0.000 1.424 26 W HN 0.536 nan 8.180 nan 0.000 0.566 27 C N 1.118 120.586 119.300 0.279 0.000 2.486 27 C HA 0.744 5.204 4.460 0.000 0.000 0.348 27 C C 0.521 175.801 174.990 0.483 0.000 1.203 27 C CA -0.740 58.439 59.018 0.268 0.000 1.911 27 C CB 1.463 29.297 27.740 0.158 0.000 2.340 27 C HN 0.540 nan 8.230 nan 0.000 0.511 28 V N 2.175 122.337 119.914 0.413 0.000 2.715 28 V HA 0.130 4.250 4.120 0.000 0.000 0.299 28 V C 0.428 176.589 176.094 0.113 0.000 1.054 28 V CA -0.012 62.495 62.300 0.345 0.000 1.077 28 V CB 0.724 32.661 31.823 0.191 0.000 0.972 28 V HN 0.835 nan 8.190 nan 0.000 0.484 29 K N 3.784 124.164 120.400 -0.033 0.000 2.527 29 K HA -0.036 4.284 4.320 0.000 0.000 0.278 29 K C 0.066 176.365 176.600 -0.502 0.000 0.981 29 K CA 0.692 56.758 56.287 -0.369 0.000 1.009 29 K CB -0.525 31.638 32.500 -0.562 0.000 0.895 29 K HN 0.611 nan 8.250 nan 0.000 0.493 30 Y N 1.069 121.239 120.300 -0.215 0.000 4.851 30 Y HA -0.409 4.141 4.550 0.000 0.000 0.235 30 Y C 0.846 176.611 175.900 -0.225 0.000 0.998 30 Y CA 0.900 58.811 58.100 -0.314 0.000 1.980 30 Y CB -1.594 36.457 38.460 -0.682 0.000 1.561 30 Y HN 0.864 nan 8.280 nan 0.000 0.585 31 R N -0.012 120.475 120.500 -0.021 0.000 3.770 31 R HA -0.200 4.140 4.340 0.000 0.000 0.305 31 R C -0.603 175.802 176.300 0.174 0.000 1.184 31 R CA 0.796 56.944 56.100 0.079 0.000 0.823 31 R CB -1.382 28.968 30.300 0.084 0.000 1.285 31 R HN 0.497 nan 8.270 nan 0.000 0.499 32 H N 1.064 120.210 119.070 0.127 0.000 2.848 32 H HA 0.038 4.594 4.556 0.000 0.000 0.341 32 H C 0.389 175.760 175.328 0.073 0.000 1.060 32 H CA 0.223 56.330 56.048 0.098 0.000 1.444 32 H CB 0.654 30.477 29.762 0.102 0.000 1.446 32 H HN 0.255 nan 8.280 nan 0.000 0.583 33 Q N 2.508 122.413 119.800 0.176 0.000 3.027 33 Q HA 0.114 4.454 4.340 0.000 0.000 0.260 33 Q C 0.908 176.945 176.000 0.062 0.000 1.379 33 Q CA -0.158 55.705 55.803 0.100 0.000 1.038 33 Q CB 0.432 29.212 28.738 0.070 0.000 1.578 33 Q HN 0.406 nan 8.270 nan 0.000 0.571 34 V N 1.318 121.272 119.914 0.066 0.000 3.307 34 V HA 0.070 4.190 4.120 0.000 0.000 0.253 34 V C 0.500 176.570 176.094 -0.040 0.000 1.149 34 V CA 0.422 62.730 62.300 0.014 0.000 1.112 34 V CB 0.362 32.199 31.823 0.023 0.000 0.777 34 V HN 0.583 nan 8.190 nan 0.000 0.464 35 L N 1.443 122.650 121.223 -0.026 0.000 2.395 35 L HA 0.355 4.695 4.340 0.000 0.000 0.268 35 L C -0.372 176.459 176.870 -0.064 0.000 1.223 35 L CA 0.343 55.151 54.840 -0.054 0.000 1.093 35 L CB 0.162 42.217 42.059 -0.007 0.000 1.349 35 L HN 0.077 nan 8.230 nan 0.000 0.427 36 V N 1.436 121.298 119.914 -0.087 0.000 3.114 36 V HA 0.853 4.973 4.120 0.000 0.000 0.308 36 V C 0.705 176.744 176.094 -0.090 0.000 1.168 36 V CA 0.436 62.693 62.300 -0.071 0.000 1.015 36 V CB 1.934 33.730 31.823 -0.045 0.000 1.050 36 V HN 0.774 nan 8.190 nan 0.000 0.433 37 G N 3.940 112.700 108.800 -0.066 0.000 2.596 37 G HA2 -0.356 3.604 3.960 0.000 0.000 0.295 37 G HA3 -0.356 3.604 3.960 0.000 0.000 0.295 37 G C 0.785 175.635 174.900 -0.083 0.000 1.240 37 G CA 1.360 46.424 45.100 -0.060 0.000 0.985 37 G HN 1.674 nan 8.290 nan 0.000 0.555 38 E N -0.061 120.091 120.200 -0.080 0.000 2.204 38 E HA 0.010 4.360 4.350 0.000 0.000 0.195 38 E C 2.445 178.875 176.600 -0.284 0.000 0.990 38 E CA 1.842 58.194 56.400 -0.081 0.000 0.821 38 E CB -0.227 29.488 29.700 0.024 0.000 0.750 38 E HN 0.462 nan 8.360 nan 0.000 0.477 39 V N 1.733 121.380 119.914 -0.445 0.000 2.295 39 V HA -0.269 3.851 4.120 0.000 0.000 0.246 39 V C 2.644 178.501 176.094 -0.394 0.000 1.049 39 V CA 1.880 63.722 62.300 -0.763 0.000 1.024 39 V CB -0.845 30.649 31.823 -0.548 0.000 0.648 39 V HN 0.519 nan 8.190 nan 0.000 0.447 40 A N 0.029 122.725 122.820 -0.206 0.000 1.877 40 A HA -0.262 4.058 4.320 0.000 0.000 0.216 40 A C 2.025 179.573 177.584 -0.061 0.000 1.186 40 A CA 2.027 54.003 52.037 -0.102 0.000 0.620 40 A CB -0.711 18.243 19.000 -0.077 0.000 0.822 40 A HN 0.552 nan 8.150 nan 0.000 0.443 41 D N -0.309 120.056 120.400 -0.057 0.000 2.123 41 D HA -0.135 4.505 4.640 0.000 0.000 0.196 41 D C 2.042 178.365 176.300 0.039 0.000 0.992 41 D CA 1.643 55.640 54.000 -0.005 0.000 0.833 41 D CB -0.715 40.089 40.800 0.006 0.000 0.954 41 D HN 0.472 nan 8.370 nan 0.000 0.455 42 G N 1.103 109.942 108.800 0.065 0.000 2.408 42 G HA2 -0.180 3.780 3.960 0.000 0.000 0.217 42 G HA3 -0.180 3.780 3.960 0.000 0.000 0.217 42 G C 1.688 176.688 174.900 0.167 0.000 1.150 42 G CA 0.022 45.245 45.100 0.205 0.000 0.776 42 G HN 0.229 nan 8.290 nan 0.000 0.542 43 L N 0.097 121.381 121.223 0.102 0.000 2.012 43 L HA -0.098 4.242 4.340 0.000 0.000 0.210 43 L C 2.943 179.889 176.870 0.127 0.000 1.073 43 L CA 1.801 56.725 54.840 0.142 0.000 0.748 43 L CB -0.329 41.810 42.059 0.134 0.000 0.891 43 L HN 0.247 nan 8.230 nan 0.000 0.431 44 K N -0.288 120.158 120.400 0.076 0.000 2.032 44 K HA -0.216 4.104 4.320 0.000 0.000 0.209 44 K C 1.642 178.279 176.600 0.062 0.000 1.048 44 K CA 1.884 58.203 56.287 0.053 0.000 0.927 44 K CB -0.266 32.247 32.500 0.021 0.000 0.712 44 K HN 0.392 nan 8.250 nan 0.000 0.441 45 D N 0.890 121.331 120.400 0.068 0.000 2.144 45 D HA -0.127 4.513 4.640 0.000 0.000 0.199 45 D C 1.928 178.272 176.300 0.073 0.000 0.984 45 D CA 1.032 55.070 54.000 0.063 0.000 0.834 45 D CB -0.208 40.631 40.800 0.066 0.000 0.955 45 D HN 0.217 nan 8.370 nan 0.000 0.465 46 I N 0.425 121.055 120.570 0.100 0.000 2.252 46 I HA -0.209 3.961 4.170 0.000 0.000 0.245 46 I C 2.400 178.579 176.117 0.104 0.000 1.102 46 I CA 0.607 61.971 61.300 0.107 0.000 1.385 46 I CB -0.092 37.992 38.000 0.141 0.000 1.064 46 I HN -0.033 nan 8.210 nan 0.000 0.414 47 L N 0.131 121.425 121.223 0.119 0.000 2.005 47 L HA -0.176 4.164 4.340 0.000 0.000 0.207 47 L C 2.803 179.713 176.870 0.066 0.000 1.072 47 L CA 1.376 56.283 54.840 0.113 0.000 0.744 47 L CB -0.600 41.543 42.059 0.141 0.000 0.895 47 L HN 0.139 nan 8.230 nan 0.000 0.433 48 R N -0.037 120.493 120.500 0.050 0.000 2.103 48 R HA -0.242 4.098 4.340 0.000 0.000 0.242 48 R C 1.942 178.258 176.300 0.026 0.000 1.142 48 R CA 2.077 58.193 56.100 0.027 0.000 0.960 48 R CB -0.543 29.770 30.300 0.021 0.000 0.858 48 R HN 0.381 nan 8.270 nan 0.000 0.439 49 D N 0.490 120.911 120.400 0.035 0.000 2.097 49 D HA -0.115 4.525 4.640 0.000 0.000 0.195 49 D C 1.807 178.124 176.300 0.028 0.000 0.989 49 D CA 1.096 55.114 54.000 0.031 0.000 0.827 49 D CB 0.011 40.833 40.800 0.037 0.000 0.966 49 D HN 0.135 nan 8.370 nan 0.000 0.456 50 I N 0.427 121.019 120.570 0.036 0.000 2.226 50 I HA -0.238 3.933 4.170 0.000 0.000 0.245 50 I C 2.480 178.606 176.117 0.014 0.000 1.100 50 I CA 1.049 62.367 61.300 0.029 0.000 1.374 50 I CB -0.326 37.697 38.000 0.039 0.000 1.057 50 I HN 0.068 nan 8.210 nan 0.000 0.413 51 A N 0.782 123.608 122.820 0.010 0.000 1.877 51 A HA -0.192 4.128 4.320 0.000 0.000 0.216 51 A C 2.569 180.147 177.584 -0.011 0.000 1.186 51 A CA 1.943 53.972 52.037 -0.012 0.000 0.620 51 A CB -0.946 18.042 19.000 -0.019 0.000 0.822 51 A HN 0.425 nan 8.150 nan 0.000 0.443 52 A N -0.658 122.162 122.820 -0.001 0.000 1.865 52 A HA -0.275 4.045 4.320 0.000 0.000 0.217 52 A C 2.128 179.714 177.584 0.004 0.000 1.191 52 A CA 1.870 53.907 52.037 0.001 0.000 0.623 52 A CB -0.753 18.251 19.000 0.006 0.000 0.826 52 A HN 0.658 nan 8.150 nan 0.000 0.444 53 Q N -0.441 119.363 119.800 0.008 0.000 2.096 53 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 53 Q C 1.190 177.194 176.000 0.007 0.000 0.982 53 Q CA 1.476 57.284 55.803 0.009 0.000 0.850 53 Q CB -0.212 28.533 28.738 0.012 0.000 0.901 53 Q HN 0.671 nan 8.270 nan 0.000 0.422 54 N N -0.762 117.940 118.700 0.004 0.000 2.336 54 N HA 0.041 4.781 4.740 0.000 0.000 0.189 54 N C 0.387 175.896 175.510 -0.001 0.000 1.113 54 N CA 0.783 53.836 53.050 0.004 0.000 0.858 54 N CB 1.069 39.561 38.487 0.008 0.000 0.970 54 N HN 0.336 nan 8.380 nan 0.000 0.471 55 G N 1.485 110.283 108.800 -0.003 0.000 2.246 55 G HA2 -0.267 3.693 3.960 0.000 0.000 0.273 55 G HA3 -0.267 3.693 3.960 0.000 0.000 0.273 55 G C -0.185 174.704 174.900 -0.018 0.000 1.055 55 G CA 0.029 45.127 45.100 -0.002 0.000 0.851 55 G HN 0.266 nan 8.290 nan 0.000 0.500 56 L N -0.095 121.101 121.223 -0.045 0.000 2.295 56 L HA 0.491 4.831 4.340 0.000 0.000 0.285 56 L C 0.642 177.470 176.870 -0.070 0.000 1.035 56 L CA -0.701 54.084 54.840 -0.091 0.000 0.806 56 L CB 1.662 43.625 42.059 -0.159 0.000 1.214 56 L HN 0.315 nan 8.230 nan 0.000 0.426 57 E N 2.579 122.739 120.200 -0.066 0.000 2.200 57 E HA 0.278 4.628 4.350 0.000 0.000 0.283 57 E C -1.292 175.268 176.600 -0.066 0.000 1.015 57 E CA -0.628 55.743 56.400 -0.050 0.000 0.819 57 E CB 1.511 31.192 29.700 -0.032 0.000 1.081 57 E HN 0.280 nan 8.360 nan 0.000 0.397 58 V N 7.597 127.477 119.914 -0.056 0.000 2.304 58 V HA 0.118 4.238 4.120 0.000 0.000 0.269 58 V C 1.168 177.226 176.094 -0.059 0.000 1.036 58 V CA -0.109 62.154 62.300 -0.061 0.000 0.840 58 V CB 0.679 32.473 31.823 -0.048 0.000 1.036 58 V HN 0.798 nan 8.190 nan 0.000 0.466 59 I N 2.588 123.117 120.570 -0.069 0.000 2.277 59 I HA -0.006 4.164 4.170 0.000 0.000 0.243 59 I C 0.911 176.987 176.117 -0.069 0.000 1.094 59 I CA 1.277 62.538 61.300 -0.064 0.000 1.393 59 I CB 0.106 38.064 38.000 -0.070 0.000 1.078 59 I HN 0.537 nan 8.210 nan 0.000 0.417 60 T N 1.710 116.205 114.554 -0.099 0.000 2.912 60 T HA 0.587 4.937 4.350 0.000 0.000 0.299 60 T C -0.836 173.755 174.700 -0.182 0.000 1.052 60 T CA -0.466 61.561 62.100 -0.122 0.000 0.996 60 T CB 2.620 71.416 68.868 -0.120 0.000 1.070 60 T HN 0.045 nan 8.240 nan 0.000 0.465 61 M N 2.709 122.215 119.600 -0.157 0.000 2.271 61 M HA 0.564 5.044 4.480 0.000 0.000 0.285 61 M C -1.921 174.293 176.300 -0.143 0.000 1.059 61 M CA -0.354 54.846 55.300 -0.167 0.000 0.940 61 M CB 1.831 34.371 32.600 -0.100 0.000 1.636 61 M HN 0.557 nan 8.290 nan 0.000 0.460 62 E N 3.107 123.206 120.200 -0.168 0.000 2.292 62 E HA 0.613 4.963 4.350 0.000 0.000 0.272 62 E C -1.590 174.906 176.600 -0.174 0.000 0.881 62 E CA -0.909 55.417 56.400 -0.123 0.000 0.754 62 E CB 3.158 32.825 29.700 -0.056 0.000 1.201 62 E HN 0.476 nan 8.360 nan 0.000 0.425 63 V N 4.173 123.989 119.914 -0.162 0.000 2.409 63 V HA 0.358 4.478 4.120 0.000 0.000 0.290 63 V C -0.452 175.518 176.094 -0.206 0.000 1.017 63 V CA -0.750 61.434 62.300 -0.193 0.000 0.841 63 V CB 1.061 32.820 31.823 -0.107 0.000 1.003 63 V HN 0.668 nan 8.190 nan 0.000 0.426 64 M N 5.529 124.926 119.600 -0.338 0.000 2.494 64 M HA 0.491 4.971 4.480 0.000 0.000 0.300 64 M C -1.598 174.614 176.300 -0.146 0.000 1.189 64 M CA -2.909 52.230 55.300 -0.268 0.000 0.982 64 M CB 0.611 32.947 32.600 -0.440 0.000 1.534 64 M HN 0.120 nan 8.290 nan 0.000 0.488 65 P HA -0.146 nan 4.420 nan 0.000 0.218 65 P C 0.214 177.538 177.300 0.041 0.000 1.148 65 P CA 1.430 64.525 63.100 -0.007 0.000 0.822 65 P CB 0.136 31.843 31.700 0.012 0.000 0.784 66 D N -3.272 117.175 120.400 0.078 0.000 2.433 66 D HA 0.001 4.641 4.640 0.000 0.000 0.211 66 D C 0.535 176.967 176.300 0.220 0.000 1.114 66 D CA 0.006 54.101 54.000 0.157 0.000 0.837 66 D CB -0.468 40.436 40.800 0.173 0.000 0.984 66 D HN 0.295 nan 8.370 nan 0.000 0.505 67 H N -2.066 117.006 119.070 0.004 0.000 3.003 67 H HA 0.561 5.117 4.556 0.000 0.000 0.327 67 H C -1.949 173.234 175.328 -0.241 0.000 1.353 67 H CA -0.887 55.098 56.048 -0.105 0.000 1.142 67 H CB 0.789 30.488 29.762 -0.105 0.000 1.864 67 H HN -0.188 nan 8.280 nan 0.000 0.529 68 V N 1.658 121.240 119.914 -0.553 0.000 2.715 68 V HA 0.328 4.448 4.120 0.000 0.000 0.310 68 V C -0.652 175.145 176.094 -0.496 0.000 1.054 68 V CA -0.567 61.293 62.300 -0.734 0.000 0.928 68 V CB 1.486 32.500 31.823 -1.348 0.000 1.007 68 V HN 0.952 nan 8.190 nan 0.000 0.437 69 H N 3.779 122.608 119.070 -0.401 0.000 2.782 69 H HA 0.731 5.287 4.556 0.000 0.000 0.347 69 H C -1.678 173.573 175.328 -0.129 0.000 1.038 69 H CA -0.692 55.242 56.048 -0.190 0.000 1.255 69 H CB 1.181 30.911 29.762 -0.053 0.000 1.623 69 H HN 0.550 nan 8.280 nan 0.000 0.525 70 L N 4.549 125.679 121.223 -0.155 0.000 2.354 70 L HA 0.448 4.788 4.340 0.000 0.000 0.264 70 L C -1.140 175.648 176.870 -0.137 0.000 1.008 70 L CA -1.413 53.292 54.840 -0.225 0.000 0.819 70 L CB 2.216 44.263 42.059 -0.021 0.000 1.339 70 L HN 0.453 nan 8.230 nan 0.000 0.420 71 L N 3.274 124.399 121.223 -0.164 0.000 2.342 71 L HA 0.578 4.918 4.340 0.000 0.000 0.276 71 L C -0.968 175.855 176.870 -0.078 0.000 0.997 71 L CA -0.011 54.776 54.840 -0.088 0.000 0.838 71 L CB 1.099 43.083 42.059 -0.125 0.000 1.224 71 L HN 0.390 nan 8.230 nan 0.000 0.416 72 L N 2.779 123.982 121.223 -0.034 0.000 2.332 72 L HA 0.731 5.071 4.340 0.000 0.000 0.269 72 L C 0.048 176.895 176.870 -0.039 0.000 1.016 72 L CA -0.735 54.070 54.840 -0.058 0.000 0.809 72 L CB 1.911 43.896 42.059 -0.122 0.000 1.280 72 L HN 0.623 nan 8.230 nan 0.000 0.447 73 S N 0.466 116.132 115.700 -0.056 0.000 2.594 73 S HA 0.867 5.337 4.470 0.000 0.000 0.296 73 S C -0.919 173.679 174.600 -0.004 0.000 1.124 73 S CA -0.280 57.902 58.200 -0.030 0.000 1.011 73 S CB 1.541 64.722 63.200 -0.032 0.000 1.016 73 S HN 0.785 nan 8.310 nan 0.000 0.485 74 A N 2.698 125.558 122.820 0.066 0.000 2.530 74 A HA 0.904 5.224 4.320 0.000 0.000 0.288 74 A C 0.129 177.774 177.584 0.102 0.000 1.172 74 A CA -0.544 51.538 52.037 0.074 0.000 0.733 74 A CB 1.043 20.092 19.000 0.083 0.000 1.320 74 A HN 1.062 nan 8.150 nan 0.000 0.419 75 T N -1.936 112.603 114.554 -0.026 0.000 2.881 75 T HA 0.534 4.884 4.350 0.000 0.000 0.278 75 T C -2.119 172.332 174.700 -0.415 0.000 0.982 75 T CA -1.415 60.461 62.100 -0.374 0.000 0.989 75 T CB 0.994 69.705 68.868 -0.261 0.000 1.058 75 T HN 0.205 nan 8.240 nan 0.000 0.529 76 P HA -0.019 nan 4.420 nan 0.000 0.220 76 P C 1.174 178.286 177.300 -0.314 0.000 1.148 76 P CA 0.845 63.655 63.100 -0.484 0.000 0.803 76 P CB 0.006 31.272 31.700 -0.723 0.000 0.782 77 Q N -1.047 118.552 119.800 -0.336 0.000 2.472 77 Q HA 0.000 4.340 4.340 0.000 0.000 0.208 77 Q C 0.522 176.472 176.000 -0.082 0.000 0.958 77 Q CA 0.681 56.371 55.803 -0.189 0.000 0.932 77 Q CB -0.516 28.122 28.738 -0.166 0.000 1.007 77 Q HN 0.429 nan 8.270 nan 0.000 0.508 78 Q N 0.527 120.308 119.800 -0.032 0.000 2.441 78 Q HA 0.505 4.845 4.340 0.000 0.000 0.234 78 Q C -0.827 175.244 176.000 0.118 0.000 1.078 78 Q CA -0.489 55.365 55.803 0.085 0.000 0.907 78 Q CB 1.101 29.928 28.738 0.147 0.000 1.269 78 Q HN 0.226 nan 8.270 nan 0.000 0.502 79 A N 2.575 125.378 122.820 -0.028 0.000 2.407 79 A HA 0.181 4.501 4.320 0.000 0.000 0.248 79 A C 0.945 178.215 177.584 -0.524 0.000 1.082 79 A CA -0.274 51.659 52.037 -0.174 0.000 0.785 79 A CB 0.303 19.208 19.000 -0.158 0.000 1.020 79 A HN 0.923 nan 8.150 nan 0.000 0.489 80 I N 1.589 121.732 120.570 -0.713 0.000 2.127 80 I HA -0.165 4.005 4.170 0.000 0.000 0.241 80 I C -0.633 174.833 176.117 -1.085 0.000 1.075 80 I CA 1.666 62.194 61.300 -1.286 0.000 1.334 80 I CB -1.161 36.422 38.000 -0.696 0.000 1.040 80 I HN 0.492 nan 8.210 nan 0.000 0.405 81 P HA -0.138 nan 4.420 nan 0.000 0.216 81 P C 0.921 177.969 177.300 -0.419 0.000 1.150 81 P CA 1.426 64.266 63.100 -0.433 0.000 0.837 81 P CB -0.047 31.524 31.700 -0.216 0.000 0.786 82 D N -0.706 119.472 120.400 -0.371 0.000 2.084 82 D HA -0.141 4.499 4.640 0.000 0.000 0.196 82 D C 1.766 177.955 176.300 -0.186 0.000 0.985 82 D CA 1.213 55.076 54.000 -0.227 0.000 0.826 82 D CB -0.900 39.819 40.800 -0.135 0.000 0.978 82 D HN 0.284 nan 8.370 nan 0.000 0.456 83 F N 0.529 120.362 119.950 -0.195 0.000 2.325 83 F HA 0.019 4.546 4.527 0.000 0.000 0.299 83 F C 2.022 177.663 175.800 -0.266 0.000 1.090 83 F CA 0.235 58.120 58.000 -0.193 0.000 1.392 83 F CB -1.096 37.811 39.000 -0.156 0.000 1.053 83 F HN -0.218 nan 8.300 nan 0.000 0.521 84 V N 1.235 120.942 119.914 -0.345 0.000 2.427 84 V HA -0.238 3.882 4.120 0.000 0.000 0.248 84 V C 2.701 178.545 176.094 -0.416 0.000 1.051 84 V CA 2.123 64.156 62.300 -0.445 0.000 1.048 84 V CB -0.766 30.512 31.823 -0.908 0.000 0.666 84 V HN 0.440 nan 8.190 nan 0.000 0.456 85 K N 0.526 120.726 120.400 -0.333 0.000 2.026 85 K HA -0.197 4.123 4.320 0.000 0.000 0.208 85 K C 2.206 178.707 176.600 -0.165 0.000 1.048 85 K CA 1.688 57.837 56.287 -0.230 0.000 0.929 85 K CB -0.366 32.034 32.500 -0.168 0.000 0.713 85 K HN 0.397 nan 8.250 nan 0.000 0.439 86 A N 1.430 124.180 122.820 -0.117 0.000 1.865 86 A HA -0.152 4.168 4.320 0.000 0.000 0.217 86 A C 2.182 179.721 177.584 -0.075 0.000 1.191 86 A CA 1.628 53.629 52.037 -0.061 0.000 0.623 86 A CB -0.753 18.236 19.000 -0.018 0.000 0.826 86 A HN 0.340 nan 8.150 nan 0.000 0.444 87 L N -1.055 120.096 121.223 -0.121 0.000 2.046 87 L HA -0.190 4.150 4.340 0.000 0.000 0.208 87 L C 2.638 179.339 176.870 -0.281 0.000 1.077 87 L CA 1.855 56.604 54.840 -0.152 0.000 0.747 87 L CB -0.394 41.570 42.059 -0.159 0.000 0.896 87 L HN 0.337 nan 8.230 nan 0.000 0.432 88 K N -0.303 119.783 120.400 -0.523 0.000 2.067 88 K HA 0.000 4.320 4.320 0.000 0.000 0.203 88 K C 2.180 178.779 176.600 -0.002 0.000 1.048 88 K CA 1.015 56.942 56.287 -0.600 0.000 0.954 88 K CB -0.391 31.498 32.500 -1.018 0.000 0.737 88 K HN 0.311 nan 8.250 nan 0.000 0.444 89 G N 1.080 109.855 108.800 -0.042 0.000 2.402 89 G HA2 -0.235 3.725 3.960 0.000 0.000 0.216 89 G HA3 -0.235 3.725 3.960 0.000 0.000 0.216 89 G C 1.594 176.548 174.900 0.090 0.000 1.162 89 G CA 0.958 46.090 45.100 0.054 0.000 0.777 89 G HN 0.334 nan 8.290 nan 0.000 0.539 90 A N 1.284 124.140 122.820 0.060 0.000 1.897 90 A HA 0.036 4.356 4.320 0.000 0.000 0.215 90 A C 2.752 180.410 177.584 0.124 0.000 1.181 90 A CA 2.347 54.428 52.037 0.074 0.000 0.620 90 A CB -0.764 18.264 19.000 0.045 0.000 0.821 90 A HN 0.700 nan 8.150 nan 0.000 0.443 91 S N 0.508 116.314 115.700 0.176 0.000 2.368 91 S HA -0.041 4.429 4.470 0.000 0.000 0.225 91 S C 2.108 176.852 174.600 0.240 0.000 1.030 91 S CA 1.474 59.829 58.200 0.259 0.000 0.999 91 S CB -0.756 62.690 63.200 0.410 0.000 0.844 91 S HN 0.896 nan 8.310 nan 0.000 0.459 92 A N 2.740 125.726 122.820 0.276 0.000 1.877 92 A HA -0.065 4.255 4.320 0.000 0.000 0.216 92 A C 2.282 179.950 177.584 0.139 0.000 1.186 92 A CA 1.930 53.990 52.037 0.039 0.000 0.620 92 A CB -0.888 18.147 19.000 0.059 0.000 0.822 92 A HN 0.549 nan 8.150 nan 0.000 0.443 93 R N 0.061 120.663 120.500 0.169 0.000 2.094 93 R HA -0.110 4.230 4.340 0.000 0.000 0.239 93 R C 2.256 178.646 176.300 0.150 0.000 1.137 93 R CA 2.156 58.355 56.100 0.166 0.000 0.943 93 R CB -0.559 29.805 30.300 0.106 0.000 0.850 93 R HN 0.529 nan 8.270 nan 0.000 0.433 94 R N -0.617 119.950 120.500 0.112 0.000 2.096 94 R HA -0.064 4.276 4.340 0.000 0.000 0.235 94 R C 2.217 178.565 176.300 0.080 0.000 1.127 94 R CA 1.563 57.715 56.100 0.087 0.000 0.968 94 R CB -0.262 30.088 30.300 0.084 0.000 0.861 94 R HN 0.305 nan 8.270 nan 0.000 0.440 95 M N -0.513 119.126 119.600 0.065 0.000 2.132 95 M HA -0.106 4.374 4.480 0.000 0.000 0.263 95 M C 1.961 178.282 176.300 0.034 0.000 1.065 95 M CA 1.497 56.826 55.300 0.048 0.000 1.122 95 M CB -0.661 31.856 32.600 -0.138 0.000 1.365 95 M HN 0.025 nan 8.290 nan 0.000 0.411 96 F N -0.016 119.957 119.950 0.037 0.000 2.146 96 F HA -0.133 4.394 4.527 0.000 0.000 0.298 96 F C 2.519 178.328 175.800 0.014 0.000 1.096 96 F CA 0.982 58.999 58.000 0.028 0.000 1.275 96 F CB -1.183 37.818 39.000 0.001 0.000 1.008 96 F HN -0.137 nan 8.300 nan 0.000 0.480 97 V N -0.216 119.803 119.914 0.176 0.000 2.261 97 V HA -0.292 3.828 4.120 0.000 0.000 0.246 97 V C 2.557 178.631 176.094 -0.033 0.000 1.047 97 V CA 1.914 64.253 62.300 0.065 0.000 1.015 97 V CB -1.319 30.527 31.823 0.038 0.000 0.642 97 V HN 0.336 nan 8.190 nan 0.000 0.446 98 A N -1.614 121.130 122.820 -0.126 0.000 1.969 98 A HA -0.073 4.247 4.320 0.000 0.000 0.218 98 A C 0.976 178.143 177.584 -0.695 0.000 1.169 98 A CA 1.161 52.937 52.037 -0.435 0.000 0.635 98 A CB -0.319 18.338 19.000 -0.571 0.000 0.810 98 A HN 0.647 nan 8.150 nan 0.000 0.445 99 Y N -1.734 118.584 120.300 0.030 0.000 2.662 99 Y HA 0.327 4.877 4.550 0.000 0.000 0.358 99 Y C -2.142 173.801 175.900 0.071 0.000 1.041 99 Y CA -2.045 56.070 58.100 0.025 0.000 1.184 99 Y CB 0.916 39.365 38.460 -0.018 0.000 1.114 99 Y HN 0.136 nan 8.280 nan 0.000 0.650 100 P HA -0.261 nan 4.420 nan 0.000 0.217 100 P C 1.584 179.006 177.300 0.202 0.000 1.148 100 P CA 1.565 64.779 63.100 0.190 0.000 0.828 100 P CB 0.311 32.078 31.700 0.111 0.000 0.783 101 Q N -0.118 119.786 119.800 0.173 0.000 2.368 101 Q HA -0.154 4.186 4.340 0.000 0.000 0.210 101 Q C 1.888 177.989 176.000 0.170 0.000 0.982 101 Q CA 1.313 57.205 55.803 0.148 0.000 0.884 101 Q CB -1.443 27.366 28.738 0.118 0.000 0.933 101 Q HN 0.330 nan 8.270 nan 0.000 0.460 102 L N 0.564 121.905 121.223 0.197 0.000 2.191 102 L HA -0.136 4.204 4.340 0.000 0.000 0.212 102 L C 2.287 179.365 176.870 0.346 0.000 1.103 102 L CA 1.363 56.311 54.840 0.181 0.000 0.769 102 L CB -0.285 41.774 42.059 0.001 0.000 0.908 102 L HN 0.196 nan 8.230 nan 0.000 0.438 103 K N -0.042 120.592 120.400 0.390 0.000 2.442 103 K HA -0.145 4.176 4.320 0.000 0.000 0.198 103 K C 1.702 178.516 176.600 0.357 0.000 1.042 103 K CA 0.705 57.209 56.287 0.361 0.000 0.958 103 K CB -0.004 32.632 32.500 0.228 0.000 0.766 103 K HN 0.405 nan 8.250 nan 0.000 0.474 104 E N 0.574 120.941 120.200 0.279 0.000 2.204 104 E HA -0.116 4.234 4.350 0.000 0.000 0.194 104 E C 1.402 178.238 176.600 0.393 0.000 0.989 104 E CA 0.836 57.386 56.400 0.251 0.000 0.824 104 E CB 0.261 30.049 29.700 0.146 0.000 0.756 104 E HN 0.102 nan 8.360 nan 0.000 0.477 105 K N -0.381 120.243 120.400 0.374 0.000 2.380 105 K HA 0.219 4.539 4.320 0.000 0.000 0.198 105 K C 0.115 176.867 176.600 0.253 0.000 1.070 105 K CA 0.187 56.681 56.287 0.344 0.000 1.040 105 K CB 1.252 33.827 32.500 0.126 0.000 0.903 105 K HN 0.044 nan 8.250 nan 0.000 0.549 106 L N 1.171 122.565 121.223 0.284 0.000 2.480 106 L HA 0.287 4.627 4.340 0.000 0.000 0.253 106 L C -0.065 176.898 176.870 0.155 0.000 1.324 106 L CA -0.659 54.261 54.840 0.132 0.000 0.916 106 L CB 0.445 42.691 42.059 0.311 0.000 1.160 106 L HN 0.148 nan 8.230 nan 0.000 0.503 107 W N -0.375 121.003 121.300 0.129 0.000 3.290 107 W HA 0.392 5.052 4.660 0.000 0.000 0.287 107 W C 1.184 177.699 176.519 -0.006 0.000 1.288 107 W CA -0.052 57.306 57.345 0.023 0.000 1.725 107 W CB -0.186 29.289 29.460 0.026 0.000 1.103 107 W HN 0.305 nan 8.180 nan 0.000 0.670 108 G N 0.722 109.382 108.800 -0.233 0.000 3.026 108 G HA2 0.307 4.268 3.960 0.000 0.000 0.208 108 G HA3 0.307 4.268 3.960 0.000 0.000 0.208 108 G C 1.370 176.227 174.900 -0.072 0.000 1.169 108 G CA 0.093 45.130 45.100 -0.106 0.000 0.788 108 G HN 0.904 nan 8.290 nan 0.000 0.533 109 G N -0.531 108.182 108.800 -0.146 0.000 2.136 109 G HA2 -0.244 3.716 3.960 0.000 0.000 0.242 109 G HA3 -0.244 3.716 3.960 0.000 0.000 0.242 109 G C -0.131 174.718 174.900 -0.085 0.000 0.989 109 G CA 0.086 45.073 45.100 -0.189 0.000 0.682 109 G HN 0.643 nan 8.290 nan 0.000 0.522 110 N N -0.879 117.820 118.700 -0.001 0.000 2.371 110 N HA 0.564 5.304 4.740 0.000 0.000 0.291 110 N C 0.548 176.140 175.510 0.137 0.000 1.053 110 N CA -0.845 52.242 53.050 0.062 0.000 0.870 110 N CB 1.897 40.352 38.487 -0.053 0.000 1.503 110 N HN 0.103 nan 8.380 nan 0.000 0.485 111 L N 1.178 122.432 121.223 0.052 0.000 2.408 111 L HA 0.494 4.834 4.340 0.000 0.000 0.215 111 L C -0.757 175.877 176.870 -0.393 0.000 1.081 111 L CA 0.772 55.384 54.840 -0.380 0.000 0.840 111 L CB 0.309 41.727 42.059 -1.069 0.000 1.002 111 L HN 0.524 nan 8.230 nan 0.000 0.468 112 W N 0.226 121.541 121.300 0.024 0.000 2.627 112 W HA 0.364 5.024 4.660 0.000 0.000 0.339 112 W C 0.240 176.735 176.519 -0.040 0.000 1.058 112 W CA -1.007 56.355 57.345 0.028 0.000 1.223 112 W CB 0.537 30.005 29.460 0.013 0.000 1.389 112 W HN -0.068 nan 8.180 nan 0.000 0.541 113 N N 3.171 122.041 118.700 0.284 0.000 2.458 113 N HA -0.007 4.733 4.740 0.000 0.000 0.258 113 N C -1.022 174.556 175.510 0.114 0.000 1.219 113 N CA -0.709 52.402 53.050 0.102 0.000 0.902 113 N CB 1.150 39.718 38.487 0.136 0.000 1.076 113 N HN 0.147 nan 8.380 nan 0.000 0.455 114 P HA -0.020 nan 4.420 nan 0.000 0.239 114 P C -0.583 176.749 177.300 0.054 0.000 1.184 114 P CA 0.568 63.692 63.100 0.041 0.000 0.760 114 P CB 0.319 32.023 31.700 0.006 0.000 0.884 115 S N -0.215 115.521 115.700 0.059 0.000 2.681 115 S HA 0.587 5.057 4.470 0.000 0.000 0.299 115 S C -0.483 174.206 174.600 0.149 0.000 1.113 115 S CA -0.403 57.814 58.200 0.028 0.000 1.013 115 S CB 0.706 63.884 63.200 -0.038 0.000 1.076 115 S HN 0.169 nan 8.310 nan 0.000 0.534 116 Y N -1.653 118.659 120.300 0.021 0.000 2.553 116 Y HA 0.783 5.333 4.550 0.000 0.000 0.347 116 Y C -0.645 175.288 175.900 0.055 0.000 1.019 116 Y CA -1.396 56.747 58.100 0.070 0.000 1.032 116 Y CB 0.491 38.966 38.460 0.026 0.000 1.284 116 Y HN 0.694 nan 8.280 nan 0.000 0.466 117 C N 4.659 124.099 119.300 0.234 0.000 2.379 117 C HA 0.868 5.328 4.460 0.000 0.000 0.323 117 C C -0.854 174.280 174.990 0.240 0.000 1.262 117 C CA -0.780 58.308 59.018 0.117 0.000 1.581 117 C CB -0.090 27.686 27.740 0.060 0.000 2.221 117 C HN 0.935 nan 8.230 nan 0.000 0.497 118 I N 6.329 127.021 120.570 0.203 0.000 2.607 118 I HA 0.663 4.833 4.170 0.000 0.000 0.290 118 I C -1.911 174.342 176.117 0.226 0.000 1.129 118 I CA -0.445 61.014 61.300 0.266 0.000 1.042 118 I CB 1.596 39.780 38.000 0.307 0.000 1.242 118 I HN 0.514 nan 8.210 nan 0.000 0.421 119 L N 6.189 127.584 121.223 0.287 0.000 2.410 119 L HA 0.496 4.836 4.340 0.000 0.000 0.270 119 L C 0.151 177.200 176.870 0.298 0.000 0.983 119 L CA -0.547 54.446 54.840 0.256 0.000 0.822 119 L CB 1.737 43.937 42.059 0.234 0.000 1.285 119 L HN 0.730 nan 8.230 nan 0.000 0.409 120 T N 0.248 114.943 114.554 0.235 0.000 2.926 120 T HA 0.571 4.922 4.350 0.000 0.000 0.307 120 T C 0.137 174.868 174.700 0.052 0.000 1.059 120 T CA -0.514 61.662 62.100 0.127 0.000 1.122 120 T CB 1.267 70.182 68.868 0.079 0.000 0.972 120 T HN 0.256 nan 8.240 nan 0.000 0.545 121 V N 2.381 122.256 119.914 -0.065 0.000 2.735 121 V HA 0.797 4.917 4.120 0.000 0.000 0.310 121 V C -0.011 176.028 176.094 -0.092 0.000 1.061 121 V CA -0.754 61.507 62.300 -0.064 0.000 0.913 121 V CB 1.994 33.715 31.823 -0.171 0.000 1.005 121 V HN 1.367 nan 8.190 nan 0.000 0.428 122 S N 2.077 117.746 115.700 -0.053 0.000 2.671 122 S HA 0.605 5.075 4.470 0.000 0.000 0.277 122 S C -0.556 174.018 174.600 -0.044 0.000 1.165 122 S CA -0.778 57.386 58.200 -0.060 0.000 0.822 122 S CB 2.148 65.316 63.200 -0.055 0.000 1.150 122 S HN 0.514 nan 8.310 nan 0.000 0.479 123 E N 1.184 121.352 120.200 -0.053 0.000 2.320 123 E HA 0.474 4.824 4.350 0.000 0.000 0.234 123 E C -0.669 175.904 176.600 -0.045 0.000 1.290 123 E CA 0.087 56.460 56.400 -0.045 0.000 1.545 123 E CB -0.475 29.193 29.700 -0.054 0.000 1.379 123 E HN 0.489 nan 8.360 nan 0.000 0.437 124 N N -1.536 117.142 118.700 -0.036 0.000 4.574 124 N HA 0.022 4.762 4.740 0.000 0.000 0.208 124 N C -1.239 174.259 175.510 -0.020 0.000 1.237 124 N CA -0.391 52.639 53.050 -0.033 0.000 0.836 124 N CB 0.928 39.380 38.487 -0.058 0.000 1.504 124 N HN -0.113 nan 8.380 nan 0.000 0.492 125 T N 0.873 115.421 114.554 -0.010 0.000 2.922 125 T HA 0.228 4.578 4.350 0.000 0.000 0.285 125 T C 1.585 176.285 174.700 -0.000 0.000 1.005 125 T CA -0.394 61.706 62.100 -0.000 0.000 1.061 125 T CB 1.262 70.134 68.868 0.007 0.000 1.007 125 T HN 0.583 nan 8.240 nan 0.000 0.502 126 R N 1.908 122.412 120.500 0.006 0.000 2.127 126 R HA -0.022 4.318 4.340 0.000 0.000 0.238 126 R C 2.154 178.464 176.300 0.017 0.000 1.134 126 R CA 1.878 57.984 56.100 0.011 0.000 0.975 126 R CB -1.083 29.226 30.300 0.015 0.000 0.865 126 R HN 0.547 nan 8.270 nan 0.000 0.447 127 A N 1.010 123.840 122.820 0.017 0.000 1.883 127 A HA -0.250 4.070 4.320 0.000 0.000 0.217 127 A C 2.163 179.765 177.584 0.029 0.000 1.186 127 A CA 1.826 53.876 52.037 0.022 0.000 0.624 127 A CB -0.583 18.428 19.000 0.018 0.000 0.822 127 A HN 0.594 nan 8.150 nan 0.000 0.444 128 Q N -0.635 119.180 119.800 0.026 0.000 2.083 128 Q HA 0.013 4.353 4.340 0.000 0.000 0.198 128 Q C 2.027 178.058 176.000 0.052 0.000 0.969 128 Q CA 1.347 57.172 55.803 0.036 0.000 0.838 128 Q CB -0.270 28.478 28.738 0.018 0.000 0.900 128 Q HN 0.738 nan 8.270 nan 0.000 0.436 129 I N 1.368 121.951 120.570 0.022 0.000 2.226 129 I HA -0.325 3.845 4.170 0.000 0.000 0.245 129 I C 2.675 178.839 176.117 0.078 0.000 1.100 129 I CA 1.491 62.802 61.300 0.018 0.000 1.374 129 I CB -0.449 37.541 38.000 -0.017 0.000 1.057 129 I HN 0.336 nan 8.210 nan 0.000 0.413 130 Q N 1.502 121.339 119.800 0.062 0.000 2.167 130 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 130 Q C 1.915 177.962 176.000 0.078 0.000 0.970 130 Q CA 1.216 57.057 55.803 0.064 0.000 0.855 130 Q CB -0.301 28.462 28.738 0.042 0.000 0.911 130 Q HN 0.428 nan 8.270 nan 0.000 0.438 131 K N -0.018 120.432 120.400 0.084 0.000 2.097 131 K HA -0.153 4.167 4.320 0.000 0.000 0.205 131 K C 1.858 178.520 176.600 0.105 0.000 1.050 131 K CA 1.392 57.725 56.287 0.077 0.000 0.938 131 K CB -0.266 32.275 32.500 0.068 0.000 0.718 131 K HN 0.216 nan 8.250 nan 0.000 0.442 132 Y N 1.434 121.737 120.300 0.004 0.000 2.274 132 Y HA -0.197 4.353 4.550 -0.000 0.000 0.290 132 Y C 1.800 177.702 175.900 0.005 0.000 1.145 132 Y CA 1.023 59.125 58.100 0.002 0.000 1.203 132 Y CB 0.177 38.636 38.460 -0.002 0.000 0.984 132 Y HN -0.035 nan 8.280 nan 0.000 0.533 133 I N 0.083 120.766 120.570 0.188 0.000 2.406 133 I HA -0.199 3.971 4.170 0.000 0.000 0.249 133 I C 1.829 177.972 176.117 0.043 0.000 1.122 133 I CA 1.374 62.742 61.300 0.113 0.000 1.431 133 I CB -1.142 36.915 38.000 0.096 0.000 1.087 133 I HN 0.307 nan 8.210 nan 0.000 0.424 134 E N 0.471 120.692 120.200 0.034 0.000 2.478 134 E HA -0.012 4.338 4.350 0.000 0.000 0.198 134 E C 0.701 177.296 176.600 -0.008 0.000 1.046 134 E CA 0.078 56.487 56.400 0.015 0.000 0.870 134 E CB 0.216 29.928 29.700 0.019 0.000 0.818 134 E HN 0.327 nan 8.360 nan 0.000 0.527 135 S N -0.050 115.627 115.700 -0.038 0.000 2.681 135 S HA 0.192 4.662 4.470 0.000 0.000 0.270 135 S C 0.681 175.243 174.600 -0.064 0.000 1.209 135 S CA -0.599 57.562 58.200 -0.066 0.000 0.988 135 S CB 1.873 64.992 63.200 -0.135 0.000 1.006 135 S HN 0.178 nan 8.310 nan 0.000 0.558 136 Q N -0.189 119.590 119.800 -0.036 0.000 2.237 136 Q HA 0.033 4.373 4.340 0.000 0.000 0.164 136 Q C -0.381 175.687 176.000 0.115 0.000 0.658 136 Q CA 0.158 55.964 55.803 0.006 0.000 0.895 136 Q CB 0.247 28.997 28.738 0.019 0.000 1.175 136 Q HN 0.963 nan 8.270 nan 0.000 0.355 137 H N 0.000 119.034 119.070 -0.060 0.000 2.539 137 H HA 0.000 4.556 4.556 0.000 0.000 0.296 137 H CA 0.000 56.019 56.048 -0.049 0.000 1.023 137 H CB 0.000 29.727 29.762 -0.059 0.000 1.292 137 H HN 0.000 nan 8.280 nan 0.000 0.496