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 2fi9_1_A DATA FIRST_RESID 11 DATA SEQUENCE HFPGRAPIDA YGNGGFRFAD MSHRGSIICI PSGIYGIDMT GPVPTQEDIS DATA SEQUENCE RVLEESDQIE VLLIGTGVEL LRLPEELRVL LWEKRISSDT MSTGAAVRTF DATA SEQUENCE NVLLAEDRAV AALLFAVE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 11 H HA 0.000 nan 4.556 nan 0.000 0.296 11 H C 0.000 175.484 175.328 0.259 0.000 0.993 11 H CA 0.000 56.106 56.048 0.097 0.000 1.023 11 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 12 F N 4.890 125.012 119.950 0.288 0.000 2.654 12 F HA 0.188 4.716 4.527 0.002 0.000 0.315 12 F C -2.667 173.164 175.800 0.053 0.000 1.042 12 F CA -1.386 56.689 58.000 0.125 0.000 1.048 12 F CB 1.650 40.769 39.000 0.199 0.000 1.287 12 F HN 0.205 nan 8.300 nan 0.000 0.501 13 P HA 0.338 nan 4.420 nan 0.000 0.253 13 P C 0.026 177.165 177.300 -0.268 0.000 1.459 13 P CA 0.560 63.483 63.100 -0.297 0.000 0.908 13 P CB 0.459 31.987 31.700 -0.286 0.000 1.470 14 G N -0.553 108.071 108.800 -0.294 0.000 2.606 14 G HA2 0.415 4.376 3.960 0.002 0.000 0.300 14 G HA3 0.415 4.376 3.960 0.002 0.000 0.300 14 G C -1.336 173.651 174.900 0.145 0.000 1.360 14 G CA -0.898 44.155 45.100 -0.078 0.000 0.783 14 G HN -0.092 nan 8.290 nan 0.000 0.484 15 R N -0.651 119.958 120.500 0.181 0.000 2.582 15 R HA 0.664 5.005 4.340 0.002 0.000 0.271 15 R C -0.000 176.508 176.300 0.347 0.000 1.078 15 R CA 0.293 56.558 56.100 0.274 0.000 1.127 15 R CB 1.355 31.825 30.300 0.282 0.000 1.038 15 R HN 0.789 nan 8.270 nan 0.000 0.500 16 A N 3.159 126.167 122.820 0.314 0.000 2.587 16 A HA 0.592 4.913 4.320 0.002 0.000 0.293 16 A C -2.640 175.075 177.584 0.218 0.000 1.087 16 A CA -1.849 50.325 52.037 0.229 0.000 0.692 16 A CB 1.434 20.483 19.000 0.081 0.000 1.291 16 A HN 0.429 nan 8.150 nan 0.000 0.407 17 P HA 0.213 nan 4.420 nan 0.000 0.267 17 P C -0.592 176.829 177.300 0.203 0.000 1.200 17 P CA 0.031 63.231 63.100 0.167 0.000 0.772 17 P CB 0.219 31.976 31.700 0.095 0.000 0.855 18 I N 3.530 124.247 120.570 0.245 0.000 2.301 18 I HA 0.058 4.230 4.170 0.002 0.000 0.292 18 I C 1.120 177.383 176.117 0.244 0.000 1.046 18 I CA 0.148 61.587 61.300 0.232 0.000 1.282 18 I CB 0.256 38.349 38.000 0.155 0.000 1.409 18 I HN 0.315 nan 8.210 nan 0.000 0.484 19 D N 5.026 125.560 120.400 0.224 0.000 2.323 19 D HA 0.191 4.832 4.640 0.002 0.000 0.209 19 D C 0.721 177.118 176.300 0.161 0.000 0.973 19 D CA 0.656 54.752 54.000 0.159 0.000 0.874 19 D CB 0.835 41.695 40.800 0.099 0.000 0.930 19 D HN 0.624 nan 8.370 nan 0.000 0.521 20 A N -0.250 122.707 122.820 0.228 0.000 2.605 20 A HA 0.556 4.877 4.320 0.002 0.000 0.294 20 A C -1.681 176.089 177.584 0.311 0.000 1.062 20 A CA -0.996 51.140 52.037 0.165 0.000 0.682 20 A CB 0.842 19.861 19.000 0.033 0.000 1.278 20 A HN 0.110 nan 8.150 nan 0.000 0.410 21 Y N -0.934 119.419 120.300 0.088 0.000 2.669 21 Y HA 0.902 5.454 4.550 0.002 0.000 0.335 21 Y C 0.343 176.159 175.900 -0.140 0.000 1.116 21 Y CA -0.807 57.255 58.100 -0.063 0.000 1.081 21 Y CB 0.752 39.260 38.460 0.080 0.000 1.297 21 Y HN 2.490 nan 8.280 nan 0.000 0.484 22 G N 1.412 110.111 108.800 -0.168 0.000 2.555 22 G HA2 0.146 4.107 3.960 0.002 0.000 0.686 22 G HA3 0.146 4.107 3.960 0.002 0.000 0.686 22 G C -0.484 174.291 174.900 -0.210 0.000 1.275 22 G CA -0.301 44.686 45.100 -0.189 0.000 0.871 22 G HN 1.934 nan 8.290 nan 0.000 0.603 23 N N -0.981 117.623 118.700 -0.159 0.000 2.747 23 N HA 0.158 4.899 4.740 0.002 0.000 0.249 23 N C 1.759 177.168 175.510 -0.169 0.000 1.107 23 N CA 3.006 55.971 53.050 -0.141 0.000 0.707 23 N CB -1.017 37.395 38.487 -0.126 0.000 1.054 23 N HN 2.756 nan 8.380 nan 0.000 0.555 24 G N -2.654 106.022 108.800 -0.206 0.000 2.168 24 G HA2 -0.003 3.958 3.960 0.002 0.000 0.257 24 G HA3 -0.003 3.958 3.960 0.002 0.000 0.257 24 G C 0.741 175.468 174.900 -0.288 0.000 0.997 24 G CA 1.075 46.033 45.100 -0.238 0.000 0.708 24 G HN 1.419 nan 8.290 nan 0.000 0.520 25 G N -1.743 106.825 108.800 -0.386 0.000 2.677 25 G HA2 0.771 4.732 3.960 0.002 0.000 0.283 25 G HA3 0.771 4.732 3.960 0.002 0.000 0.283 25 G C -1.364 173.112 174.900 -0.708 0.000 1.221 25 G CA -0.581 44.275 45.100 -0.405 0.000 0.851 25 G HN 0.616 nan 8.290 nan 0.000 0.504 26 F N -0.401 119.645 119.950 0.161 0.000 2.613 26 F HA 0.710 5.239 4.527 0.002 0.000 0.310 26 F C 0.095 176.007 175.800 0.187 0.000 1.085 26 F CA -0.799 57.340 58.000 0.232 0.000 0.945 26 F CB 2.482 41.680 39.000 0.330 0.000 1.298 26 F HN 0.206 nan 8.300 nan 0.000 0.455 27 R N 2.007 122.721 120.500 0.358 0.000 2.494 27 R HA 0.789 5.130 4.340 0.002 0.000 0.305 27 R C -1.783 174.646 176.300 0.215 0.000 0.959 27 R CA -0.800 55.363 56.100 0.105 0.000 0.864 27 R CB 1.974 32.291 30.300 0.029 0.000 1.159 27 R HN 0.612 nan 8.270 nan 0.000 0.446 28 F N -1.468 118.478 119.950 -0.006 0.000 2.650 28 F HA 0.575 5.103 4.527 0.002 0.000 0.310 28 F C -0.043 175.621 175.800 -0.226 0.000 1.112 28 F CA -1.103 56.836 58.000 -0.101 0.000 0.986 28 F CB 1.315 40.235 39.000 -0.134 0.000 1.285 28 F HN 0.658 nan 8.300 nan 0.000 0.440 29 A N 2.024 124.765 122.820 -0.131 0.000 2.791 29 A HA -0.150 4.171 4.320 0.002 0.000 0.292 29 A C 0.614 178.071 177.584 -0.212 0.000 1.487 29 A CA 1.152 53.016 52.037 -0.288 0.000 0.760 29 A CB -2.340 16.130 19.000 -0.884 0.000 1.031 29 A HN 1.246 nan 8.150 nan 0.000 0.503 30 D N -3.032 117.277 120.400 -0.151 0.000 2.983 30 D HA -0.213 4.428 4.640 0.002 0.000 0.225 30 D C 0.224 176.418 176.300 -0.176 0.000 1.174 30 D CA 2.091 56.017 54.000 -0.123 0.000 0.831 30 D CB -1.181 39.581 40.800 -0.062 0.000 1.104 30 D HN 0.865 nan 8.370 nan 0.000 0.421 31 M N -0.585 118.820 119.600 -0.325 0.000 2.716 31 M HA 0.364 4.846 4.480 0.002 0.000 0.307 31 M C 0.098 176.120 176.300 -0.463 0.000 1.223 31 M CA -0.593 54.476 55.300 -0.385 0.000 0.871 31 M CB 2.615 34.909 32.600 -0.510 0.000 1.739 31 M HN -0.131 nan 8.290 nan 0.000 0.475 32 S N 0.119 115.632 115.700 -0.312 0.000 2.500 32 S HA 0.454 4.925 4.470 0.002 0.000 0.301 32 S C -1.657 172.891 174.600 -0.087 0.000 1.092 32 S CA -0.596 57.485 58.200 -0.199 0.000 1.030 32 S CB 0.866 64.001 63.200 -0.109 0.000 1.031 32 S HN 0.723 nan 8.310 nan 0.000 0.483 33 H N 4.555 123.595 119.070 -0.049 0.000 2.589 33 H HA 0.444 5.001 4.556 0.002 0.000 0.351 33 H C -0.643 174.752 175.328 0.111 0.000 1.074 33 H CA -0.884 55.225 56.048 0.101 0.000 1.203 33 H CB 1.100 31.059 29.762 0.328 0.000 1.558 33 H HN 0.670 nan 8.280 nan 0.000 0.522 34 R N 3.403 123.630 120.500 -0.456 0.000 2.221 34 R HA 0.539 4.880 4.340 0.002 0.000 0.327 34 R C -0.009 176.024 176.300 -0.444 0.000 1.033 34 R CA -0.198 55.697 56.100 -0.342 0.000 0.887 34 R CB 0.150 30.309 30.300 -0.234 0.000 1.057 34 R HN 0.833 nan 8.270 nan 0.000 0.455 35 G N 1.225 109.941 108.800 -0.140 0.000 2.381 35 G HA2 -0.120 3.841 3.960 0.002 0.000 0.672 35 G HA3 -0.120 3.841 3.960 0.002 0.000 0.672 35 G C -1.260 173.806 174.900 0.277 0.000 1.324 35 G CA -0.750 44.363 45.100 0.022 0.000 0.975 35 G HN 0.564 nan 8.290 nan 0.000 0.593 36 S N -0.608 115.225 115.700 0.223 0.000 2.592 36 S HA 0.705 5.177 4.470 0.002 0.000 0.271 36 S C 0.651 175.394 174.600 0.238 0.000 1.326 36 S CA 0.470 58.841 58.200 0.286 0.000 1.024 36 S CB 0.616 63.929 63.200 0.189 0.000 0.921 36 S HN 1.307 nan 8.310 nan 0.000 0.527 37 I N -0.620 119.979 120.570 0.049 0.000 2.865 37 I HA 0.698 4.870 4.170 0.002 0.000 0.302 37 I C -1.147 174.831 176.117 -0.233 0.000 1.140 37 I CA -1.082 60.115 61.300 -0.172 0.000 1.021 37 I CB 1.759 39.517 38.000 -0.402 0.000 1.233 37 I HN 0.541 nan 8.210 nan 0.000 0.427 38 I N 3.647 124.096 120.570 -0.201 0.000 2.474 38 I HA 0.540 4.711 4.170 0.002 0.000 0.294 38 I C -1.148 174.841 176.117 -0.213 0.000 1.005 38 I CA -0.410 60.776 61.300 -0.189 0.000 1.113 38 I CB 1.476 39.415 38.000 -0.102 0.000 1.289 38 I HN 0.753 nan 8.210 nan 0.000 0.436 39 C N 8.246 127.372 119.300 -0.290 0.000 2.316 39 C HA 0.641 5.103 4.460 0.002 0.000 0.324 39 C C -0.062 174.871 174.990 -0.095 0.000 1.226 39 C CA -0.712 58.134 59.018 -0.288 0.000 1.450 39 C CB -0.722 26.619 27.740 -0.665 0.000 2.123 39 C HN 0.586 nan 8.230 nan 0.000 0.454 40 I N 0.436 121.026 120.570 0.034 0.000 3.145 40 I HA 0.540 4.711 4.170 0.002 0.000 0.313 40 I C -2.426 173.756 176.117 0.109 0.000 1.122 40 I CA -2.570 58.777 61.300 0.079 0.000 0.987 40 I CB 1.448 39.485 38.000 0.060 0.000 1.236 40 I HN 0.056 nan 8.210 nan 0.000 0.453 41 P HA -0.185 nan 4.420 nan 0.000 0.217 41 P C 1.427 178.773 177.300 0.076 0.000 1.148 41 P CA 2.014 65.159 63.100 0.075 0.000 0.834 41 P CB 0.041 31.771 31.700 0.050 0.000 0.783 42 S N -2.504 113.266 115.700 0.117 0.000 2.562 42 S HA 0.351 4.822 4.470 0.002 0.000 0.221 42 S C 1.015 175.693 174.600 0.130 0.000 0.975 42 S CA 0.486 58.772 58.200 0.142 0.000 0.918 42 S CB -0.541 62.783 63.200 0.205 0.000 0.772 42 S HN 0.322 nan 8.310 nan 0.000 0.531 43 G N 0.288 109.149 108.800 0.103 0.000 2.362 43 G HA2 0.262 4.223 3.960 0.002 0.000 0.288 43 G HA3 0.262 4.223 3.960 0.002 0.000 0.288 43 G C -1.751 173.048 174.900 -0.168 0.000 1.305 43 G CA -0.871 44.175 45.100 -0.090 0.000 0.910 43 G HN 0.306 nan 8.290 nan 0.000 0.518 44 I N 0.887 121.270 120.570 -0.311 0.000 2.339 44 I HA 0.503 4.675 4.170 0.002 0.000 0.290 44 I C -0.936 174.775 176.117 -0.675 0.000 0.994 44 I CA -0.639 60.419 61.300 -0.404 0.000 1.191 44 I CB 1.349 39.028 38.000 -0.536 0.000 1.343 44 I HN 0.430 nan 8.210 nan 0.000 0.458 45 Y N 3.336 123.372 120.300 -0.439 0.000 2.446 45 Y HA 0.572 5.123 4.550 0.001 0.000 0.345 45 Y C 0.874 176.559 175.900 -0.359 0.000 0.984 45 Y CA -0.968 56.835 58.100 -0.495 0.000 1.058 45 Y CB 1.908 40.144 38.460 -0.373 0.000 1.220 45 Y HN 0.583 nan 8.280 nan 0.000 0.455 46 G N 2.566 111.270 108.800 -0.160 0.000 2.441 46 G HA2 0.470 4.431 3.960 0.002 0.000 0.243 46 G HA3 0.470 4.431 3.960 0.002 0.000 0.243 46 G C -0.682 174.258 174.900 0.067 0.000 1.281 46 G CA -0.348 44.734 45.100 -0.030 0.000 0.854 46 G HN 0.647 nan 8.290 nan 0.000 0.560 47 I N -1.091 119.536 120.570 0.095 0.000 2.647 47 I HA 0.421 4.592 4.170 0.002 0.000 0.295 47 I C -1.185 175.002 176.117 0.116 0.000 1.078 47 I CA -1.239 60.110 61.300 0.080 0.000 1.048 47 I CB 2.773 40.798 38.000 0.041 0.000 1.239 47 I HN 0.226 nan 8.210 nan 0.000 0.421 48 D N 6.283 126.741 120.400 0.097 0.000 2.558 48 D HA 0.333 4.974 4.640 0.002 0.000 0.221 48 D C -0.468 175.900 176.300 0.114 0.000 1.143 48 D CA -0.082 53.979 54.000 0.101 0.000 1.010 48 D CB 0.257 41.104 40.800 0.079 0.000 1.068 48 D HN 0.472 nan 8.370 nan 0.000 0.511 49 M N 1.031 120.730 119.600 0.164 0.000 2.146 49 M HA 0.100 4.581 4.480 0.002 0.000 0.352 49 M C 1.627 178.084 176.300 0.262 0.000 1.343 49 M CA -0.145 55.289 55.300 0.222 0.000 1.115 49 M CB 1.387 34.208 32.600 0.368 0.000 1.657 49 M HN 0.199 nan 8.290 nan 0.000 0.471 50 T N -0.723 113.936 114.554 0.175 0.000 3.088 50 T HA 0.285 4.636 4.350 0.002 0.000 0.259 50 T C 0.708 175.516 174.700 0.180 0.000 1.122 50 T CA 0.370 62.566 62.100 0.160 0.000 1.095 50 T CB 0.003 68.920 68.868 0.082 0.000 0.930 50 T HN 0.809 nan 8.240 nan 0.000 0.508 51 G N 1.088 109.947 108.800 0.098 0.000 2.677 51 G HA2 0.537 4.498 3.960 0.002 0.000 0.291 51 G HA3 0.537 4.498 3.960 0.002 0.000 0.291 51 G C -2.630 171.811 174.900 -0.765 0.000 1.435 51 G CA -1.203 43.752 45.100 -0.241 0.000 0.826 51 G HN -0.198 nan 8.290 nan 0.000 0.491 52 P HA 0.037 nan 4.420 nan 0.000 0.233 52 P C 0.521 177.558 177.300 -0.439 0.000 1.167 52 P CA 0.374 62.754 63.100 -1.200 0.000 0.770 52 P CB 0.324 31.515 31.700 -0.848 0.000 0.837 53 V N 3.908 123.649 119.914 -0.289 0.000 2.385 53 V HA 0.224 4.345 4.120 0.002 0.000 0.269 53 V C -1.889 174.149 176.094 -0.093 0.000 1.043 53 V CA -1.856 60.357 62.300 -0.145 0.000 0.906 53 V CB 0.648 32.408 31.823 -0.105 0.000 0.995 53 V HN 0.055 nan 8.190 nan 0.000 0.467 54 P HA 0.244 nan 4.420 nan 0.000 0.272 54 P C -0.048 177.241 177.300 -0.019 0.000 1.223 54 P CA -0.011 63.075 63.100 -0.022 0.000 0.784 54 P CB 0.746 32.440 31.700 -0.011 0.000 0.923 55 T N -1.673 112.876 114.554 -0.009 0.000 2.923 55 T HA 0.227 4.578 4.350 0.002 0.000 0.281 55 T C 1.330 176.026 174.700 -0.007 0.000 0.995 55 T CA -0.485 61.610 62.100 -0.008 0.000 0.985 55 T CB 0.813 69.679 68.868 -0.003 0.000 1.114 55 T HN 0.340 nan 8.240 nan 0.000 0.548 56 Q N -0.028 119.769 119.800 -0.006 0.000 2.096 56 Q HA -0.150 4.191 4.340 0.002 0.000 0.204 56 Q C 2.275 178.269 176.000 -0.010 0.000 0.982 56 Q CA 1.790 57.590 55.803 -0.006 0.000 0.850 56 Q CB -0.168 28.567 28.738 -0.004 0.000 0.901 56 Q HN 0.751 nan 8.270 nan 0.000 0.422 57 E N 0.663 120.857 120.200 -0.009 0.000 2.058 57 E HA -0.217 4.134 4.350 0.002 0.000 0.194 57 E C 1.634 178.222 176.600 -0.019 0.000 0.997 57 E CA 1.252 57.644 56.400 -0.013 0.000 0.801 57 E CB -0.042 29.655 29.700 -0.006 0.000 0.746 57 E HN 0.350 nan 8.360 nan 0.000 0.450 58 D N 0.400 120.794 120.400 -0.010 0.000 2.158 58 D HA -0.185 4.456 4.640 0.002 0.000 0.197 58 D C 1.936 178.219 176.300 -0.028 0.000 0.995 58 D CA 1.227 55.222 54.000 -0.009 0.000 0.846 58 D CB -0.196 40.608 40.800 0.007 0.000 0.941 58 D HN 0.428 nan 8.370 nan 0.000 0.456 59 I N -1.696 118.858 120.570 -0.027 0.000 3.956 59 I HA 0.108 4.280 4.170 0.002 0.000 0.333 59 I C 1.798 177.889 176.117 -0.044 0.000 1.302 59 I CA -0.029 61.250 61.300 -0.034 0.000 1.122 59 I CB 0.145 38.133 38.000 -0.019 0.000 1.013 59 I HN -0.223 nan 8.210 nan 0.000 0.405 60 S N 1.774 117.445 115.700 -0.048 0.000 2.387 60 S HA -0.195 4.277 4.470 0.002 0.000 0.230 60 S C 2.112 176.666 174.600 -0.077 0.000 1.035 60 S CA 1.106 59.274 58.200 -0.053 0.000 1.014 60 S CB -0.610 62.559 63.200 -0.051 0.000 0.836 60 S HN 0.587 nan 8.310 nan 0.000 0.466 61 R N 0.414 120.845 120.500 -0.115 0.000 2.115 61 R HA 0.069 4.410 4.340 0.002 0.000 0.230 61 R C 2.309 178.547 176.300 -0.104 0.000 1.111 61 R CA 1.191 57.198 56.100 -0.156 0.000 0.976 61 R CB -0.597 29.532 30.300 -0.285 0.000 0.870 61 R HN 0.370 nan 8.270 nan 0.000 0.445 62 V N 1.533 121.401 119.914 -0.077 0.000 2.295 62 V HA -0.241 3.880 4.120 0.002 0.000 0.246 62 V C 2.307 178.380 176.094 -0.035 0.000 1.049 62 V CA 1.657 63.929 62.300 -0.046 0.000 1.024 62 V CB -0.398 31.403 31.823 -0.036 0.000 0.648 62 V HN 0.283 nan 8.190 nan 0.000 0.447 63 L N -0.300 120.903 121.223 -0.033 0.000 2.042 63 L HA -0.227 4.114 4.340 0.002 0.000 0.210 63 L C 2.543 179.396 176.870 -0.028 0.000 1.076 63 L CA 1.831 56.657 54.840 -0.024 0.000 0.749 63 L CB -0.694 41.354 42.059 -0.017 0.000 0.893 63 L HN 0.386 nan 8.230 nan 0.000 0.432 64 E N -0.074 120.103 120.200 -0.038 0.000 2.204 64 E HA -0.171 4.180 4.350 0.002 0.000 0.194 64 E C 1.102 177.684 176.600 -0.030 0.000 0.989 64 E CA 0.804 57.182 56.400 -0.036 0.000 0.824 64 E CB 0.095 29.765 29.700 -0.050 0.000 0.756 64 E HN 0.512 nan 8.360 nan 0.000 0.477 65 E N 0.139 120.321 120.200 -0.030 0.000 2.496 65 E HA 0.031 4.382 4.350 0.002 0.000 0.202 65 E C 1.171 177.762 176.600 -0.014 0.000 1.021 65 E CA -0.006 56.383 56.400 -0.017 0.000 1.015 65 E CB 0.627 30.321 29.700 -0.011 0.000 1.102 65 E HN 0.143 nan 8.360 nan 0.000 0.452 66 S N 0.379 116.067 115.700 -0.020 0.000 2.447 66 S HA -0.164 4.308 4.470 0.002 0.000 0.233 66 S C 1.410 175.996 174.600 -0.023 0.000 1.006 66 S CA 0.780 58.967 58.200 -0.022 0.000 0.957 66 S CB -0.012 63.172 63.200 -0.028 0.000 0.773 66 S HN 0.106 nan 8.310 nan 0.000 0.507 67 D N 1.626 122.013 120.400 -0.021 0.000 2.263 67 D HA -0.032 4.610 4.640 0.002 0.000 0.208 67 D C 1.492 177.783 176.300 -0.015 0.000 0.971 67 D CA 1.044 55.032 54.000 -0.021 0.000 0.867 67 D CB -0.144 40.645 40.800 -0.018 0.000 0.929 67 D HN 0.545 nan 8.370 nan 0.000 0.492 68 Q N -0.766 119.029 119.800 -0.008 0.000 2.194 68 Q HA 0.354 4.695 4.340 0.002 0.000 0.214 68 Q C -0.312 175.690 176.000 0.003 0.000 0.838 68 Q CA 0.014 55.816 55.803 -0.002 0.000 0.972 68 Q CB 1.382 30.123 28.738 0.006 0.000 1.131 68 Q HN 0.164 nan 8.270 nan 0.000 0.498 69 I N 0.384 120.953 120.570 -0.002 0.000 2.439 69 I HA 0.209 4.380 4.170 0.002 0.000 0.285 69 I C 0.570 176.683 176.117 -0.007 0.000 1.021 69 I CA -0.241 61.062 61.300 0.005 0.000 1.091 69 I CB 1.947 39.952 38.000 0.008 0.000 1.242 69 I HN 0.078 nan 8.210 nan 0.000 0.439 70 E N 3.729 123.927 120.200 -0.004 0.000 2.251 70 E HA 0.120 4.471 4.350 0.002 0.000 0.194 70 E C -0.047 176.550 176.600 -0.005 0.000 0.964 70 E CA 0.636 57.029 56.400 -0.013 0.000 0.868 70 E CB 1.507 31.198 29.700 -0.015 0.000 0.828 70 E HN 0.350 nan 8.360 nan 0.000 0.481 71 V N 1.654 121.574 119.914 0.010 0.000 2.686 71 V HA 0.373 4.495 4.120 0.002 0.000 0.306 71 V C -1.862 174.253 176.094 0.036 0.000 1.065 71 V CA -0.912 61.400 62.300 0.020 0.000 0.894 71 V CB 1.905 33.740 31.823 0.020 0.000 1.004 71 V HN 0.034 nan 8.190 nan 0.000 0.424 72 L N 7.398 128.638 121.223 0.030 0.000 2.305 72 L HA 0.667 5.008 4.340 0.002 0.000 0.284 72 L C -0.967 175.920 176.870 0.029 0.000 1.013 72 L CA -0.042 54.815 54.840 0.029 0.000 0.819 72 L CB 1.470 43.536 42.059 0.011 0.000 1.227 72 L HN 0.662 nan 8.230 nan 0.000 0.417 73 L N 6.315 127.560 121.223 0.037 0.000 2.289 73 L HA 0.509 4.850 4.340 0.002 0.000 0.285 73 L C -0.533 176.332 176.870 -0.008 0.000 1.049 73 L CA -0.381 54.475 54.840 0.027 0.000 0.804 73 L CB 1.302 43.397 42.059 0.061 0.000 1.195 73 L HN 0.539 nan 8.230 nan 0.000 0.428 74 I N 2.292 122.859 120.570 -0.004 0.000 2.382 74 I HA 0.331 4.502 4.170 0.002 0.000 0.285 74 I C 0.536 176.654 176.117 0.001 0.000 1.007 74 I CA -0.286 61.008 61.300 -0.009 0.000 1.142 74 I CB 1.710 39.708 38.000 -0.004 0.000 1.289 74 I HN 0.641 nan 8.210 nan 0.000 0.453 75 G N 2.977 111.781 108.800 0.007 0.000 2.350 75 G HA2 0.366 4.327 3.960 0.002 0.000 0.306 75 G HA3 0.366 4.327 3.960 0.002 0.000 0.306 75 G C 0.578 175.532 174.900 0.090 0.000 1.094 75 G CA -0.290 44.832 45.100 0.036 0.000 0.953 75 G HN 0.675 nan 8.290 nan 0.000 0.420 76 T N 0.041 114.630 114.554 0.058 0.000 3.264 76 T HA 0.522 4.874 4.350 0.002 0.000 0.257 76 T C 1.340 176.068 174.700 0.047 0.000 0.976 76 T CA 0.455 62.566 62.100 0.019 0.000 0.908 76 T CB -0.136 68.713 68.868 -0.032 0.000 1.082 76 T HN 1.834 nan 8.240 nan 0.000 0.567 77 G N 1.577 110.505 108.800 0.214 0.000 2.488 77 G HA2 -0.299 3.662 3.960 0.002 0.000 0.237 77 G HA3 -0.299 3.662 3.960 0.002 0.000 0.237 77 G C 0.770 175.768 174.900 0.162 0.000 1.209 77 G CA 0.568 45.859 45.100 0.319 0.000 0.929 77 G HN 1.174 nan 8.290 nan 0.000 0.578 78 V N -2.291 117.708 119.914 0.142 0.000 2.871 78 V HA 0.348 4.470 4.120 0.002 0.000 0.256 78 V C 0.740 176.872 176.094 0.062 0.000 1.082 78 V CA 2.411 64.770 62.300 0.099 0.000 1.105 78 V CB -0.180 31.699 31.823 0.093 0.000 0.713 78 V HN 0.608 nan 8.190 nan 0.000 0.473 79 E N 0.457 120.685 120.200 0.045 0.000 2.227 79 E HA 0.492 4.844 4.350 0.002 0.000 0.268 79 E C -1.030 175.577 176.600 0.013 0.000 0.907 79 E CA -0.883 55.531 56.400 0.024 0.000 0.786 79 E CB 2.885 32.593 29.700 0.013 0.000 1.191 79 E HN 0.369 nan 8.360 nan 0.000 0.411 80 L N 3.447 124.675 121.223 0.009 0.000 2.418 80 L HA 0.260 4.601 4.340 0.002 0.000 0.274 80 L C -0.982 175.884 176.870 -0.007 0.000 1.135 80 L CA -0.035 54.807 54.840 0.003 0.000 0.870 80 L CB 0.068 42.131 42.059 0.006 0.000 1.154 80 L HN 0.307 nan 8.230 nan 0.000 0.462 81 L N 5.147 126.360 121.223 -0.017 0.000 2.333 81 L HA 0.584 4.925 4.340 0.002 0.000 0.269 81 L C -0.138 176.719 176.870 -0.022 0.000 1.010 81 L CA -1.205 53.619 54.840 -0.027 0.000 0.818 81 L CB 1.646 43.675 42.059 -0.049 0.000 1.306 81 L HN 0.572 nan 8.230 nan 0.000 0.430 82 R N 1.395 121.882 120.500 -0.021 0.000 2.590 82 R HA 0.229 4.571 4.340 0.002 0.000 0.274 82 R C -0.477 175.811 176.300 -0.019 0.000 1.061 82 R CA -0.716 55.374 56.100 -0.016 0.000 1.081 82 R CB 0.563 30.853 30.300 -0.016 0.000 0.984 82 R HN 0.301 nan 8.270 nan 0.000 0.448 83 L N 5.267 126.483 121.223 -0.012 0.000 2.360 83 L HA 0.256 4.597 4.340 0.002 0.000 0.276 83 L C -2.056 174.807 176.870 -0.012 0.000 1.121 83 L CA -1.598 53.236 54.840 -0.010 0.000 0.845 83 L CB 0.463 42.522 42.059 0.001 0.000 1.143 83 L HN 0.418 nan 8.230 nan 0.000 0.452 84 P HA 0.017 nan 4.420 nan 0.000 0.269 84 P C 0.374 177.666 177.300 -0.014 0.000 1.209 84 P CA -0.077 63.012 63.100 -0.017 0.000 0.776 84 P CB 0.516 32.205 31.700 -0.019 0.000 0.876 85 E N 1.480 121.669 120.200 -0.019 0.000 2.070 85 E HA -0.308 4.043 4.350 0.002 0.000 0.197 85 E C 1.123 177.712 176.600 -0.019 0.000 1.004 85 E CA 1.696 58.081 56.400 -0.024 0.000 0.805 85 E CB -0.032 29.650 29.700 -0.031 0.000 0.744 85 E HN 0.414 nan 8.360 nan 0.000 0.451 86 E N 0.169 120.361 120.200 -0.015 0.000 2.085 86 E HA -0.195 4.156 4.350 0.002 0.000 0.194 86 E C 1.995 178.598 176.600 0.005 0.000 0.994 86 E CA 1.124 57.520 56.400 -0.007 0.000 0.801 86 E CB -0.143 29.553 29.700 -0.008 0.000 0.743 86 E HN 0.242 nan 8.360 nan 0.000 0.453 87 L N 0.275 121.501 121.223 0.005 0.000 2.109 87 L HA -0.044 4.298 4.340 0.002 0.000 0.207 87 L C 2.141 179.031 176.870 0.034 0.000 1.086 87 L CA 1.366 56.215 54.840 0.016 0.000 0.760 87 L CB -0.277 41.786 42.059 0.006 0.000 0.910 87 L HN -0.001 nan 8.230 nan 0.000 0.437 88 R N -0.979 119.538 120.500 0.028 0.000 2.073 88 R HA -0.131 4.211 4.340 0.002 0.000 0.234 88 R C 2.188 178.541 176.300 0.088 0.000 1.134 88 R CA 1.476 57.605 56.100 0.048 0.000 0.952 88 R CB -0.766 29.544 30.300 0.016 0.000 0.850 88 R HN 0.193 nan 8.270 nan 0.000 0.433 89 V N 1.852 121.793 119.914 0.044 0.000 2.255 89 V HA -0.266 3.855 4.120 0.002 0.000 0.247 89 V C 2.427 178.618 176.094 0.162 0.000 1.051 89 V CA 1.847 64.186 62.300 0.064 0.000 1.018 89 V CB -0.542 31.279 31.823 -0.004 0.000 0.641 89 V HN 0.259 nan 8.190 nan 0.000 0.445 90 L N -0.827 120.457 121.223 0.101 0.000 2.012 90 L HA -0.227 4.114 4.340 0.002 0.000 0.210 90 L C 2.437 179.370 176.870 0.105 0.000 1.073 90 L CA 1.631 56.526 54.840 0.092 0.000 0.748 90 L CB -0.600 41.488 42.059 0.048 0.000 0.891 90 L HN 0.289 nan 8.230 nan 0.000 0.431 91 L N -1.847 119.438 121.223 0.103 0.000 2.046 91 L HA -0.240 4.102 4.340 0.002 0.000 0.208 91 L C 2.434 179.375 176.870 0.118 0.000 1.077 91 L CA 1.490 56.381 54.840 0.085 0.000 0.747 91 L CB -0.590 41.511 42.059 0.071 0.000 0.896 91 L HN 0.390 nan 8.230 nan 0.000 0.432 92 W N 1.448 122.744 121.300 -0.008 0.000 2.338 92 W HA -0.224 4.437 4.660 0.002 0.000 0.304 92 W C 2.345 178.860 176.519 -0.006 0.000 1.212 92 W CA 1.705 59.046 57.345 -0.007 0.000 1.264 92 W CB 0.010 29.466 29.460 -0.006 0.000 1.142 92 W HN 0.098 nan 8.180 nan 0.000 0.512 93 E N -0.340 120.039 120.200 0.298 0.000 2.204 93 E HA -0.200 4.152 4.350 0.002 0.000 0.195 93 E C 1.598 178.148 176.600 -0.084 0.000 0.990 93 E CA 0.900 57.371 56.400 0.118 0.000 0.821 93 E CB -0.116 29.699 29.700 0.191 0.000 0.750 93 E HN 0.133 nan 8.360 nan 0.000 0.477 94 K N 0.219 120.578 120.400 -0.069 0.000 2.372 94 K HA 0.132 4.453 4.320 0.002 0.000 0.200 94 K C -0.140 176.383 176.600 -0.128 0.000 1.022 94 K CA -0.091 56.147 56.287 -0.082 0.000 1.125 94 K CB 0.775 33.254 32.500 -0.035 0.000 0.855 94 K HN -0.018 nan 8.250 nan 0.000 0.524 95 R N 0.343 120.709 120.500 -0.223 0.000 3.516 95 R HA -0.177 4.164 4.340 0.002 0.000 0.271 95 R C -0.249 175.974 176.300 -0.128 0.000 1.098 95 R CA 0.544 56.498 56.100 -0.243 0.000 0.732 95 R CB -2.953 27.212 30.300 -0.225 0.000 1.152 95 R HN 0.269 nan 8.270 nan 0.000 0.455 96 I N 1.262 121.784 120.570 -0.079 0.000 2.315 96 I HA 0.093 4.264 4.170 0.002 0.000 0.291 96 I C 1.090 177.200 176.117 -0.012 0.000 1.006 96 I CA -0.405 60.874 61.300 -0.035 0.000 1.265 96 I CB 1.601 39.592 38.000 -0.014 0.000 1.387 96 I HN 0.143 nan 8.210 nan 0.000 0.475 97 S N 5.356 121.051 115.700 -0.008 0.000 2.523 97 S HA 0.586 5.058 4.470 0.002 0.000 0.275 97 S C -0.099 174.514 174.600 0.022 0.000 1.281 97 S CA -0.503 57.704 58.200 0.012 0.000 1.050 97 S CB 0.961 64.165 63.200 0.006 0.000 0.937 97 S HN 0.689 nan 8.310 nan 0.000 0.492 98 S N 1.727 117.446 115.700 0.033 0.000 2.588 98 S HA 0.773 5.244 4.470 0.002 0.000 0.275 98 S C -1.665 172.952 174.600 0.028 0.000 1.130 98 S CA -0.770 57.447 58.200 0.029 0.000 0.855 98 S CB 2.042 65.259 63.200 0.029 0.000 1.116 98 S HN 0.753 nan 8.310 nan 0.000 0.472 99 D N 0.238 120.652 120.400 0.023 0.000 2.654 99 D HA 0.608 5.249 4.640 0.002 0.000 0.231 99 D C -0.938 175.371 176.300 0.014 0.000 1.239 99 D CA -0.051 53.961 54.000 0.019 0.000 0.790 99 D CB 2.378 43.191 40.800 0.020 0.000 1.480 99 D HN 0.833 nan 8.370 nan 0.000 0.442 100 T N -0.589 113.971 114.554 0.010 0.000 2.945 100 T HA 0.874 5.225 4.350 0.002 0.000 0.286 100 T C 0.352 175.056 174.700 0.007 0.000 1.025 100 T CA -0.690 61.414 62.100 0.006 0.000 1.039 100 T CB 1.129 69.996 68.868 -0.000 0.000 1.068 100 T HN 0.542 nan 8.240 nan 0.000 0.497 101 M N -0.601 119.003 119.600 0.006 0.000 2.956 101 M HA 0.451 4.933 4.480 0.002 0.000 0.272 101 M C -0.461 175.844 176.300 0.008 0.000 1.132 101 M CA -1.129 54.175 55.300 0.007 0.000 0.805 101 M CB 1.252 33.856 32.600 0.008 0.000 1.639 101 M HN 0.788 nan 8.290 nan 0.000 0.520 102 S N 0.023 115.728 115.700 0.008 0.000 2.560 102 S HA 0.108 4.580 4.470 0.002 0.000 0.276 102 S C 0.703 175.294 174.600 -0.014 0.000 1.350 102 S CA 0.728 58.935 58.200 0.012 0.000 1.024 102 S CB 0.581 63.790 63.200 0.014 0.000 0.864 102 S HN 0.708 nan 8.310 nan 0.000 0.536 103 T N 2.486 117.040 114.554 0.001 0.000 2.720 103 T HA -0.021 4.330 4.350 0.002 0.000 0.268 103 T C 2.068 176.597 174.700 -0.285 0.000 1.037 103 T CA 1.719 63.796 62.100 -0.038 0.000 1.144 103 T CB -1.181 67.742 68.868 0.091 0.000 0.864 103 T HN 0.872 nan 8.240 nan 0.000 0.444 104 G N 1.120 109.656 108.800 -0.440 0.000 2.446 104 G HA2 -0.103 3.859 3.960 0.002 0.000 0.217 104 G HA3 -0.103 3.859 3.960 0.002 0.000 0.217 104 G C 1.840 176.571 174.900 -0.282 0.000 1.168 104 G CA 0.975 45.630 45.100 -0.741 0.000 0.771 104 G HN 0.582 nan 8.290 nan 0.000 0.551 105 A N 1.086 123.838 122.820 -0.114 0.000 1.902 105 A HA 0.262 4.584 4.320 0.002 0.000 0.217 105 A C 2.818 180.388 177.584 -0.024 0.000 1.181 105 A CA 2.327 54.344 52.037 -0.033 0.000 0.623 105 A CB -0.782 18.213 19.000 -0.007 0.000 0.818 105 A HN 0.822 nan 8.150 nan 0.000 0.443 106 A N -0.580 122.215 122.820 -0.042 0.000 1.902 106 A HA 0.019 4.340 4.320 0.002 0.000 0.217 106 A C 2.229 179.825 177.584 0.020 0.000 1.181 106 A CA 1.703 53.734 52.037 -0.009 0.000 0.623 106 A CB -0.951 18.032 19.000 -0.029 0.000 0.818 106 A HN 0.373 nan 8.150 nan 0.000 0.443 107 V N 0.125 120.016 119.914 -0.039 0.000 2.287 107 V HA -0.313 3.809 4.120 0.002 0.000 0.248 107 V C 2.681 178.852 176.094 0.128 0.000 1.053 107 V CA 2.429 64.753 62.300 0.041 0.000 1.027 107 V CB -0.810 31.024 31.823 0.017 0.000 0.646 107 V HN 0.541 nan 8.190 nan 0.000 0.447 108 R N -0.526 120.020 120.500 0.077 0.000 2.092 108 R HA -0.119 4.222 4.340 0.002 0.000 0.231 108 R C 2.378 178.723 176.300 0.076 0.000 1.119 108 R CA 1.874 58.028 56.100 0.090 0.000 0.970 108 R CB -0.631 29.714 30.300 0.076 0.000 0.864 108 R HN 0.527 nan 8.270 nan 0.000 0.440 109 T N 0.935 115.532 114.554 0.072 0.000 2.812 109 T HA -0.126 4.225 4.350 0.002 0.000 0.264 109 T C 1.377 176.122 174.700 0.075 0.000 1.042 109 T CA 1.075 63.211 62.100 0.059 0.000 1.140 109 T CB -0.329 68.571 68.868 0.054 0.000 0.870 109 T HN 0.163 nan 8.240 nan 0.000 0.445 110 F N 3.269 123.206 119.950 -0.023 0.000 2.091 110 F HA -0.211 4.317 4.527 0.002 0.000 0.299 110 F C 1.998 177.788 175.800 -0.015 0.000 1.103 110 F CA 1.325 59.308 58.000 -0.029 0.000 1.228 110 F CB -0.544 38.423 39.000 -0.054 0.000 0.984 110 F HN 0.036 nan 8.300 nan 0.000 0.477 111 N N 0.417 119.109 118.700 -0.014 0.000 2.104 111 N HA -0.171 4.571 4.740 0.002 0.000 0.190 111 N C 2.085 177.504 175.510 -0.152 0.000 1.024 111 N CA 1.757 54.746 53.050 -0.102 0.000 0.853 111 N CB -0.871 37.649 38.487 0.056 0.000 1.008 111 N HN 0.277 nan 8.380 nan 0.000 0.424 112 V N 1.476 121.341 119.914 -0.083 0.000 2.270 112 V HA -0.149 3.972 4.120 0.002 0.000 0.245 112 V C 2.347 178.375 176.094 -0.109 0.000 1.043 112 V CA 1.212 63.471 62.300 -0.068 0.000 1.014 112 V CB -0.486 31.322 31.823 -0.026 0.000 0.645 112 V HN 0.233 nan 8.190 nan 0.000 0.447 113 L N -0.877 120.264 121.223 -0.136 0.000 2.083 113 L HA -0.175 4.167 4.340 0.002 0.000 0.209 113 L C 2.434 179.175 176.870 -0.216 0.000 1.083 113 L CA 1.055 55.809 54.840 -0.143 0.000 0.752 113 L CB -0.591 41.403 42.059 -0.109 0.000 0.899 113 L HN 0.336 nan 8.230 nan 0.000 0.433 114 L N 0.454 121.443 121.223 -0.391 0.000 2.012 114 L HA -0.176 4.165 4.340 0.002 0.000 0.210 114 L C 2.651 179.396 176.870 -0.208 0.000 1.073 114 L CA 2.052 56.648 54.840 -0.408 0.000 0.748 114 L CB -0.680 40.954 42.059 -0.709 0.000 0.891 114 L HN 0.156 nan 8.230 nan 0.000 0.431 115 A N -1.180 121.540 122.820 -0.166 0.000 2.019 115 A HA -0.203 4.119 4.320 0.002 0.000 0.219 115 A C 2.065 179.607 177.584 -0.070 0.000 1.164 115 A CA 1.698 53.680 52.037 -0.091 0.000 0.644 115 A CB -0.593 18.367 19.000 -0.066 0.000 0.805 115 A HN 0.635 nan 8.150 nan 0.000 0.449 116 E N -0.187 119.967 120.200 -0.078 0.000 2.494 116 E HA 0.006 4.357 4.350 0.002 0.000 0.193 116 E C -0.561 176.007 176.600 -0.054 0.000 1.074 116 E CA 0.175 56.541 56.400 -0.056 0.000 0.867 116 E CB 0.034 29.703 29.700 -0.051 0.000 0.924 116 E HN 0.460 nan 8.360 nan 0.000 0.502 117 D N 1.331 121.692 120.400 -0.065 0.000 2.837 117 D HA -0.165 4.476 4.640 0.002 0.000 0.230 117 D C -0.393 175.877 176.300 -0.049 0.000 1.152 117 D CA 0.762 54.730 54.000 -0.053 0.000 0.736 117 D CB -0.630 40.150 40.800 -0.034 0.000 1.084 117 D HN 0.171 nan 8.370 nan 0.000 0.429 118 R N 0.197 120.660 120.500 -0.062 0.000 2.582 118 R HA 0.531 4.873 4.340 0.002 0.000 0.271 118 R C 0.781 177.058 176.300 -0.038 0.000 1.078 118 R CA -0.259 55.813 56.100 -0.046 0.000 1.127 118 R CB 0.341 30.612 30.300 -0.049 0.000 1.038 118 R HN 0.104 nan 8.270 nan 0.000 0.500 119 A N 2.345 125.154 122.820 -0.019 0.000 3.030 119 A HA 0.160 4.481 4.320 0.002 0.000 0.273 119 A C 0.136 177.729 177.584 0.016 0.000 1.841 119 A CA -0.236 51.800 52.037 -0.002 0.000 1.479 119 A CB -0.363 18.635 19.000 -0.003 0.000 1.048 119 A HN 0.384 nan 8.150 nan 0.000 0.612 120 V N 1.386 121.316 119.914 0.026 0.000 2.547 120 V HA 0.825 4.946 4.120 0.002 0.000 0.299 120 V C 0.196 176.414 176.094 0.207 0.000 1.040 120 V CA 0.079 62.428 62.300 0.082 0.000 0.913 120 V CB 1.617 33.457 31.823 0.029 0.000 0.992 120 V HN 0.980 nan 8.190 nan 0.000 0.449 121 A N 4.931 127.870 122.820 0.198 0.000 2.423 121 A HA 1.036 5.357 4.320 0.002 0.000 0.304 121 A C -0.591 177.038 177.584 0.074 0.000 1.104 121 A CA -0.223 51.907 52.037 0.154 0.000 0.757 121 A CB 1.992 21.021 19.000 0.049 0.000 1.313 121 A HN 1.933 nan 8.150 nan 0.000 0.423 122 A N 0.293 123.011 122.820 -0.171 0.000 2.422 122 A HA 0.675 4.997 4.320 0.002 0.000 0.302 122 A C -1.620 175.801 177.584 -0.271 0.000 1.041 122 A CA -0.402 51.468 52.037 -0.278 0.000 0.708 122 A CB 1.348 19.972 19.000 -0.627 0.000 1.257 122 A HN 1.720 nan 8.150 nan 0.000 0.414 123 L N 2.730 123.850 121.223 -0.171 0.000 2.305 123 L HA 0.744 5.085 4.340 0.002 0.000 0.284 123 L C -1.425 175.380 176.870 -0.108 0.000 1.013 123 L CA -0.345 54.417 54.840 -0.131 0.000 0.819 123 L CB 0.850 42.874 42.059 -0.058 0.000 1.227 123 L HN 0.568 nan 8.230 nan 0.000 0.417 124 L N 5.934 127.076 121.223 -0.135 0.000 2.342 124 L HA 0.393 4.734 4.340 0.002 0.000 0.276 124 L C -0.765 176.231 176.870 0.211 0.000 0.997 124 L CA -0.560 54.247 54.840 -0.054 0.000 0.838 124 L CB 1.413 43.224 42.059 -0.412 0.000 1.224 124 L HN 0.495 nan 8.230 nan 0.000 0.416 125 F N 3.438 123.467 119.950 0.132 0.000 2.504 125 F HA 0.454 4.982 4.527 0.002 0.000 0.369 125 F C 0.787 176.745 175.800 0.264 0.000 1.082 125 F CA -0.544 57.557 58.000 0.168 0.000 1.216 125 F CB 0.825 39.877 39.000 0.087 0.000 1.108 125 F HN 0.545 nan 8.300 nan 0.000 0.554 126 A N 6.934 129.550 122.820 -0.341 0.000 2.454 126 A HA 0.523 4.844 4.320 0.002 0.000 0.260 126 A C -0.478 176.759 177.584 -0.578 0.000 1.106 126 A CA -0.114 51.665 52.037 -0.429 0.000 0.780 126 A CB -0.341 18.423 19.000 -0.394 0.000 1.044 126 A HN 0.960 nan 8.150 nan 0.000 0.498 127 V N 0.739 120.483 119.914 -0.284 0.000 2.834 127 V HA 0.561 4.682 4.120 0.002 0.000 0.313 127 V C 0.312 176.336 176.094 -0.118 0.000 1.060 127 V CA -1.135 61.101 62.300 -0.107 0.000 0.989 127 V CB 1.067 32.938 31.823 0.080 0.000 1.041 127 V HN 0.845 nan 8.190 nan 0.000 0.459 128 E N 0.000 120.166 120.200 -0.056 0.000 2.725 128 E HA 0.000 4.351 4.350 0.002 0.000 0.291 128 E CA 0.000 56.366 56.400 -0.056 0.000 0.976 128 E CB 0.000 29.685 29.700 -0.024 0.000 0.812 128 E HN 0.000 nan 8.360 nan 0.000 0.440