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 1xnr_1_K DATA FIRST_RESID 11 DATA SEQUENCE KRQVASGRAY IHASYNNTIV TITDPDGNPI TWSSGGVIGY KGSRKGTPYA DATA SEQUENCE AQLAALDAAK KAMAYGMQSV DVIVRGTGAG REQAIRALQA SGLQVKSIVD DATA SEQUENCE DTPVPHNGCR PKKKFRKAS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.378 176.600 -0.371 0.000 0.988 11 K CA 0.000 55.992 56.287 -0.491 0.000 0.838 11 K CB 0.000 32.329 32.500 -0.286 0.000 1.064 12 R N 1.098 121.456 120.500 -0.237 0.000 1.980 12 R HA -0.060 4.280 4.340 -0.000 0.000 0.055 12 R C -1.049 175.247 176.300 -0.006 0.000 0.677 12 R CA 0.184 56.241 56.100 -0.071 0.000 2.160 12 R CB 0.311 30.622 30.300 0.018 0.000 0.954 12 R HN 0.532 nan 8.270 nan 0.000 0.527 13 Q N 0.662 120.458 119.800 -0.006 0.000 2.398 13 Q HA -0.119 4.221 4.340 -0.000 0.000 0.355 13 Q C 0.426 176.467 176.000 0.068 0.000 1.334 13 Q CA 1.078 56.900 55.803 0.033 0.000 0.993 13 Q CB -1.621 27.123 28.738 0.009 0.000 1.112 13 Q HN 0.300 nan 8.270 nan 0.000 0.305 14 V N -0.355 119.625 119.914 0.111 0.000 3.174 14 V HA 0.049 4.169 4.120 -0.000 0.000 0.254 14 V C 1.814 177.946 176.094 0.065 0.000 1.120 14 V CA 1.697 64.056 62.300 0.098 0.000 1.114 14 V CB -0.294 31.606 31.823 0.128 0.000 0.756 14 V HN 0.970 nan 8.190 nan 0.000 0.467 15 A N 0.135 122.992 122.820 0.061 0.000 3.386 15 A HA -0.363 3.957 4.320 -0.000 0.000 0.340 15 A C 1.210 178.814 177.584 0.034 0.000 1.797 15 A CA 1.869 53.930 52.037 0.041 0.000 0.939 15 A CB -1.875 17.143 19.000 0.030 0.000 1.453 15 A HN 0.805 nan 8.150 nan 0.000 0.623 16 S N 0.519 116.236 115.700 0.029 0.000 2.429 16 S HA 0.584 5.054 4.470 -0.000 0.000 0.302 16 S C 0.265 174.879 174.600 0.023 0.000 1.115 16 S CA 0.805 59.017 58.200 0.020 0.000 1.095 16 S CB 0.664 63.873 63.200 0.014 0.000 0.987 16 S HN 1.900 nan 8.310 nan 0.000 0.474 17 G N 3.074 111.884 108.800 0.017 0.000 3.243 17 G HA2 0.672 4.632 3.960 -0.000 0.000 0.248 17 G HA3 0.672 4.632 3.960 -0.000 0.000 0.248 17 G C -1.314 173.589 174.900 0.004 0.000 1.267 17 G CA -0.825 44.286 45.100 0.019 0.000 0.906 17 G HN 0.705 nan 8.290 nan 0.000 0.592 18 R N -0.886 119.621 120.500 0.013 0.000 2.538 18 R HA 0.624 4.964 4.340 -0.000 0.000 0.292 18 R C -1.073 175.215 176.300 -0.019 0.000 1.008 18 R CA -0.472 55.608 56.100 -0.033 0.000 0.896 18 R CB 1.830 32.124 30.300 -0.009 0.000 1.187 18 R HN 0.751 nan 8.270 nan 0.000 0.440 19 A N 4.187 126.945 122.820 -0.102 0.000 2.287 19 A HA 0.480 4.800 4.320 -0.000 0.000 0.317 19 A C -1.560 175.945 177.584 -0.131 0.000 1.220 19 A CA -0.433 51.583 52.037 -0.036 0.000 0.835 19 A CB 0.455 19.444 19.000 -0.019 0.000 1.180 19 A HN 0.678 nan 8.150 nan 0.000 0.500 20 Y N 2.130 122.437 120.300 0.012 0.000 2.326 20 Y HA 0.479 5.029 4.550 -0.000 0.000 0.337 20 Y C 0.231 176.151 175.900 0.034 0.000 1.023 20 Y CA -0.334 57.776 58.100 0.017 0.000 1.143 20 Y CB 1.361 39.825 38.460 0.008 0.000 1.183 20 Y HN 0.494 nan 8.280 nan 0.000 0.485 21 I N 4.137 124.788 120.570 0.135 0.000 2.371 21 I HA 0.106 4.276 4.170 -0.000 0.000 0.282 21 I C -0.593 175.596 176.117 0.120 0.000 1.031 21 I CA -0.622 60.740 61.300 0.103 0.000 1.180 21 I CB 0.638 38.658 38.000 0.033 0.000 1.336 21 I HN 0.627 nan 8.210 nan 0.000 0.467 22 H N 6.646 125.743 119.070 0.045 0.000 2.821 22 H HA 0.591 5.147 4.556 -0.000 0.000 0.262 22 H C -0.057 175.265 175.328 -0.009 0.000 1.402 22 H CA -0.400 55.657 56.048 0.014 0.000 1.293 22 H CB 0.416 30.179 29.762 0.001 0.000 1.533 22 H HN 0.693 nan 8.280 nan 0.000 0.528 23 A N 3.471 126.099 122.820 -0.320 0.000 2.272 23 A HA 0.655 4.975 4.320 -0.000 0.000 0.275 23 A C -0.132 177.163 177.584 -0.482 0.000 1.096 23 A CA 0.162 52.011 52.037 -0.313 0.000 0.822 23 A CB 0.285 19.160 19.000 -0.208 0.000 1.088 23 A HN 0.977 nan 8.150 nan 0.000 0.495 24 S N -1.325 114.171 115.700 -0.341 0.000 2.622 24 S HA 0.333 4.803 4.470 -0.000 0.000 0.275 24 S C -0.077 174.395 174.600 -0.214 0.000 1.112 24 S CA -0.414 57.596 58.200 -0.318 0.000 0.837 24 S CB -0.443 62.624 63.200 -0.222 0.000 1.082 24 S HN 0.581 nan 8.310 nan 0.000 0.456 25 Y N 1.379 121.668 120.300 -0.017 0.000 2.403 25 Y HA -0.013 4.537 4.550 -0.000 0.000 0.291 25 Y C 2.180 178.093 175.900 0.022 0.000 1.143 25 Y CA 1.284 59.391 58.100 0.011 0.000 1.257 25 Y CB -0.049 38.432 38.460 0.036 0.000 0.984 25 Y HN 0.604 nan 8.280 nan 0.000 0.550 26 N N -0.685 118.103 118.700 0.147 0.000 2.322 26 N HA 0.012 4.752 4.740 -0.000 0.000 0.181 26 N C -0.255 175.306 175.510 0.085 0.000 1.088 26 N CA 0.439 53.558 53.050 0.115 0.000 0.885 26 N CB 0.337 38.894 38.487 0.118 0.000 1.013 26 N HN 0.229 nan 8.380 nan 0.000 0.472 27 N N -1.196 117.540 118.700 0.060 0.000 3.545 27 N HA 0.114 4.854 4.740 -0.000 0.000 0.227 27 N C -1.988 173.545 175.510 0.039 0.000 1.380 27 N CA -0.088 53.005 53.050 0.070 0.000 0.892 27 N CB 0.806 39.354 38.487 0.102 0.000 1.441 27 N HN -0.266 nan 8.380 nan 0.000 0.497 28 T N 1.565 116.158 114.554 0.064 0.000 2.930 28 T HA 0.524 4.874 4.350 -0.000 0.000 0.313 28 T C -0.284 174.484 174.700 0.114 0.000 1.019 28 T CA -0.402 61.728 62.100 0.050 0.000 1.004 28 T CB 0.068 68.952 68.868 0.027 0.000 0.987 28 T HN 0.470 nan 8.240 nan 0.000 0.456 29 I N 1.536 122.208 120.570 0.170 0.000 2.460 29 I HA 0.855 5.025 4.170 -0.000 0.000 0.298 29 I C -0.801 175.424 176.117 0.180 0.000 0.989 29 I CA -0.853 60.561 61.300 0.191 0.000 1.173 29 I CB 1.354 39.444 38.000 0.151 0.000 1.338 29 I HN 0.294 nan 8.210 nan 0.000 0.456 30 V N 4.720 124.751 119.914 0.196 0.000 2.555 30 V HA 0.637 4.757 4.120 -0.000 0.000 0.302 30 V C 0.065 176.284 176.094 0.209 0.000 1.038 30 V CA -0.332 62.070 62.300 0.170 0.000 0.887 30 V CB 1.618 33.513 31.823 0.120 0.000 0.991 30 V HN 0.926 nan 8.190 nan 0.000 0.434 31 T N 5.608 120.277 114.554 0.192 0.000 2.841 31 T HA 0.640 4.990 4.350 -0.000 0.000 0.283 31 T C -0.677 174.137 174.700 0.190 0.000 1.000 31 T CA -0.334 61.876 62.100 0.183 0.000 0.977 31 T CB 1.311 70.221 68.868 0.070 0.000 0.979 31 T HN 0.331 nan 8.240 nan 0.000 0.446 32 I N 3.892 124.541 120.570 0.132 0.000 2.406 32 I HA 0.459 4.629 4.170 -0.000 0.000 0.290 32 I C 0.802 176.957 176.117 0.064 0.000 0.999 32 I CA -0.561 60.793 61.300 0.090 0.000 1.124 32 I CB 1.478 39.488 38.000 0.017 0.000 1.289 32 I HN 0.792 nan 8.210 nan 0.000 0.441 33 T N 2.036 116.654 114.554 0.106 0.000 2.858 33 T HA 0.527 4.877 4.350 -0.000 0.000 0.285 33 T C -0.467 174.268 174.700 0.059 0.000 1.052 33 T CA -0.794 61.349 62.100 0.072 0.000 1.009 33 T CB 2.376 71.310 68.868 0.110 0.000 1.241 33 T HN 0.557 nan 8.240 nan 0.000 0.542 34 D N -0.243 120.187 120.400 0.050 0.000 2.432 34 D HA 0.311 4.951 4.640 -0.000 0.000 0.258 34 D C -1.961 174.373 176.300 0.056 0.000 1.146 34 D CA -1.966 52.064 54.000 0.049 0.000 1.015 34 D CB 0.565 41.394 40.800 0.048 0.000 1.107 34 D HN 0.205 nan 8.370 nan 0.000 0.529 35 P HA -0.133 nan 4.420 nan 0.000 0.220 35 P C 0.759 178.086 177.300 0.044 0.000 1.144 35 P CA 1.223 64.347 63.100 0.040 0.000 0.800 35 P CB 0.152 31.870 31.700 0.029 0.000 0.772 36 D N -1.849 118.576 120.400 0.042 0.000 2.289 36 D HA -0.001 4.639 4.640 -0.000 0.000 0.207 36 D C 1.582 177.908 176.300 0.044 0.000 0.966 36 D CA 1.333 55.355 54.000 0.036 0.000 0.868 36 D CB -0.276 40.540 40.800 0.026 0.000 0.943 36 D HN 0.143 nan 8.370 nan 0.000 0.514 37 G N -0.007 108.829 108.800 0.060 0.000 2.211 37 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.201 37 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.201 37 G C -0.028 174.879 174.900 0.011 0.000 0.997 37 G CA -0.200 44.943 45.100 0.070 0.000 0.652 37 G HN 0.289 nan 8.290 nan 0.000 0.500 38 N N 3.303 122.008 118.700 0.009 0.000 2.431 38 N HA 0.301 5.041 4.740 -0.000 0.000 0.265 38 N C -2.433 173.073 175.510 -0.007 0.000 1.184 38 N CA -0.621 52.423 53.050 -0.010 0.000 0.943 38 N CB 1.266 39.755 38.487 0.004 0.000 1.080 38 N HN 0.286 nan 8.380 nan 0.000 0.477 39 P HA -0.028 nan 4.420 nan 0.000 0.261 39 P C 0.566 177.848 177.300 -0.029 0.000 1.173 39 P CA 0.219 63.306 63.100 -0.021 0.000 0.760 39 P CB 1.035 32.712 31.700 -0.039 0.000 0.783 40 I N 1.909 122.429 120.570 -0.084 0.000 2.685 40 I HA 0.012 4.182 4.170 -0.000 0.000 0.251 40 I C 1.412 177.343 176.117 -0.309 0.000 1.102 40 I CA 1.323 62.455 61.300 -0.280 0.000 1.442 40 I CB 0.068 37.807 38.000 -0.435 0.000 1.194 40 I HN 0.479 nan 8.210 nan 0.000 0.448 41 T N -2.052 112.402 114.554 -0.165 0.000 2.787 41 T HA 0.432 4.782 4.350 -0.000 0.000 0.297 41 T C -1.890 172.894 174.700 0.140 0.000 1.221 41 T CA -0.743 61.312 62.100 -0.075 0.000 1.006 41 T CB 2.226 70.983 68.868 -0.184 0.000 1.328 41 T HN 0.349 nan 8.240 nan 0.000 0.509 42 W N -0.120 121.139 121.300 -0.069 0.000 3.571 42 W HA 0.701 5.361 4.660 0.000 0.000 0.294 42 W C -1.679 174.822 176.519 -0.029 0.000 1.257 42 W CA -0.876 56.444 57.345 -0.042 0.000 1.206 42 W CB 0.751 30.187 29.460 -0.041 0.000 1.325 42 W HN 0.950 nan 8.180 nan 0.000 0.546 43 S N 1.413 117.232 115.700 0.198 0.000 2.810 43 S HA 0.886 5.356 4.470 -0.000 0.000 0.315 43 S C -0.564 174.210 174.600 0.289 0.000 1.138 43 S CA 0.300 58.515 58.200 0.025 0.000 0.889 43 S CB 1.658 64.836 63.200 -0.035 0.000 1.236 43 S HN 1.420 nan 8.310 nan 0.000 0.548 44 S N -0.788 115.009 115.700 0.163 0.000 2.683 44 S HA 0.429 4.899 4.470 -0.000 0.000 0.264 44 S C 0.970 175.646 174.600 0.128 0.000 1.066 44 S CA -0.024 58.301 58.200 0.208 0.000 0.846 44 S CB 0.182 63.598 63.200 0.361 0.000 1.114 44 S HN 1.289 nan 8.310 nan 0.000 0.476 45 G N 0.891 109.775 108.800 0.139 0.000 2.491 45 G HA2 0.049 4.009 3.960 -0.000 0.000 0.218 45 G HA3 0.049 4.009 3.960 -0.000 0.000 0.218 45 G C 1.417 176.396 174.900 0.131 0.000 1.180 45 G CA 1.508 46.692 45.100 0.141 0.000 0.774 45 G HN 1.469 nan 8.290 nan 0.000 0.562 46 G N 0.485 109.367 108.800 0.138 0.000 2.587 46 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 46 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 46 G C 1.778 176.713 174.900 0.058 0.000 1.240 46 G CA 1.901 47.070 45.100 0.115 0.000 0.794 46 G HN 0.361 nan 8.290 nan 0.000 0.580 47 V N 1.794 121.735 119.914 0.045 0.000 2.240 47 V HA -0.319 3.801 4.120 -0.000 0.000 0.257 47 V C 2.776 178.817 176.094 -0.089 0.000 1.067 47 V CA 2.166 64.424 62.300 -0.071 0.000 1.067 47 V CB -0.567 31.154 31.823 -0.169 0.000 0.683 47 V HN 0.388 nan 8.190 nan 0.000 0.461 48 I N 0.183 120.698 120.570 -0.092 0.000 2.623 48 I HA -0.152 4.018 4.170 -0.000 0.000 0.261 48 I C 1.962 177.960 176.117 -0.198 0.000 1.204 48 I CA 1.800 63.007 61.300 -0.156 0.000 1.444 48 I CB -1.764 36.122 38.000 -0.190 0.000 1.094 48 I HN 0.711 nan 8.210 nan 0.000 0.451 49 G N -1.173 107.556 108.800 -0.118 0.000 2.316 49 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.203 49 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.203 49 G C 0.317 175.219 174.900 0.004 0.000 0.999 49 G CA -0.449 44.593 45.100 -0.097 0.000 0.649 49 G HN 0.362 nan 8.290 nan 0.000 0.489 50 Y N 1.584 121.901 120.300 0.028 0.000 2.359 50 Y HA 0.533 5.083 4.550 -0.000 0.000 0.330 50 Y C 0.780 176.705 175.900 0.042 0.000 1.143 50 Y CA -0.243 57.882 58.100 0.041 0.000 1.318 50 Y CB 0.987 39.477 38.460 0.049 0.000 1.234 50 Y HN -0.100 nan 8.280 nan 0.000 0.522 51 K N 2.184 122.714 120.400 0.217 0.000 2.324 51 K HA 0.520 4.840 4.320 -0.000 0.000 0.253 51 K C 0.337 176.992 176.600 0.092 0.000 0.932 51 K CA 0.412 56.776 56.287 0.129 0.000 0.799 51 K CB 1.566 34.125 32.500 0.098 0.000 1.154 51 K HN 0.891 nan 8.250 nan 0.000 0.425 52 G N 2.223 111.069 108.800 0.076 0.000 2.652 52 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.278 52 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.278 52 G C 0.885 175.811 174.900 0.043 0.000 1.263 52 G CA 0.647 45.779 45.100 0.054 0.000 0.966 52 G HN 0.579 nan 8.290 nan 0.000 0.544 53 S N 1.051 116.763 115.700 0.020 0.000 2.335 53 S HA -0.060 4.410 4.470 -0.000 0.000 0.217 53 S C 2.459 177.045 174.600 -0.023 0.000 1.032 53 S CA 1.782 59.985 58.200 0.005 0.000 0.985 53 S CB -0.369 62.826 63.200 -0.007 0.000 0.896 53 S HN 0.792 nan 8.310 nan 0.000 0.445 54 R N 1.277 121.722 120.500 -0.092 0.000 2.241 54 R HA -0.012 4.328 4.340 -0.000 0.000 0.224 54 R C 2.216 178.432 176.300 -0.140 0.000 1.101 54 R CA 1.020 56.985 56.100 -0.225 0.000 0.995 54 R CB -0.497 29.483 30.300 -0.532 0.000 0.870 54 R HN 0.386 nan 8.270 nan 0.000 0.463 55 K N 1.284 121.690 120.400 0.010 0.000 2.127 55 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 55 K C 1.736 178.401 176.600 0.107 0.000 1.047 55 K CA 1.855 58.218 56.287 0.127 0.000 0.927 55 K CB -0.255 32.316 32.500 0.119 0.000 0.716 55 K HN 0.415 nan 8.250 nan 0.000 0.450 56 G N 0.630 109.469 108.800 0.066 0.000 3.088 56 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.217 56 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.217 56 G C 0.408 175.342 174.900 0.056 0.000 1.159 56 G CA 0.289 45.428 45.100 0.065 0.000 0.760 56 G HN 0.475 nan 8.290 nan 0.000 0.550 57 T N -0.944 113.634 114.554 0.041 0.000 2.734 57 T HA 0.176 4.526 4.350 -0.000 0.000 0.314 57 T C -0.619 174.132 174.700 0.084 0.000 1.057 57 T CA -0.552 61.578 62.100 0.050 0.000 1.047 57 T CB 1.693 70.578 68.868 0.028 0.000 0.991 57 T HN -0.038 nan 8.240 nan 0.000 0.540 58 P HA -0.072 nan 4.420 nan 0.000 0.222 58 P C 1.238 178.629 177.300 0.151 0.000 1.153 58 P CA 0.770 63.928 63.100 0.097 0.000 0.798 58 P CB -0.159 31.592 31.700 0.084 0.000 0.796 59 Y N 2.146 122.487 120.300 0.069 0.000 2.114 59 Y HA -0.114 4.436 4.550 -0.000 0.000 0.284 59 Y C 2.676 178.672 175.900 0.161 0.000 1.143 59 Y CA 1.503 59.668 58.100 0.109 0.000 1.135 59 Y CB -1.335 37.206 38.460 0.135 0.000 0.980 59 Y HN -0.059 nan 8.280 nan 0.000 0.499 60 A N 0.797 123.726 122.820 0.182 0.000 1.903 60 A HA -0.275 4.045 4.320 -0.000 0.000 0.219 60 A C 2.508 180.090 177.584 -0.003 0.000 1.191 60 A CA 2.769 54.904 52.037 0.164 0.000 0.638 60 A CB -1.700 17.493 19.000 0.321 0.000 0.823 60 A HN 0.673 nan 8.150 nan 0.000 0.451 61 A N -1.100 121.738 122.820 0.030 0.000 1.869 61 A HA -0.322 3.998 4.320 -0.000 0.000 0.218 61 A C 2.200 179.760 177.584 -0.041 0.000 1.203 61 A CA 2.225 54.268 52.037 0.009 0.000 0.638 61 A CB -0.924 18.091 19.000 0.024 0.000 0.831 61 A HN 0.682 nan 8.150 nan 0.000 0.450 62 Q N -0.568 119.194 119.800 -0.063 0.000 2.012 62 Q HA -0.244 4.096 4.340 -0.000 0.000 0.211 62 Q C 2.163 178.068 176.000 -0.158 0.000 1.009 62 Q CA 2.272 58.020 55.803 -0.092 0.000 0.866 62 Q CB -0.362 28.332 28.738 -0.074 0.000 0.945 62 Q HN 0.688 nan 8.270 nan 0.000 0.414 63 L N -0.097 120.933 121.223 -0.321 0.000 1.997 63 L HA -0.280 4.060 4.340 -0.000 0.000 0.216 63 L C 2.647 179.423 176.870 -0.156 0.000 1.074 63 L CA 1.489 56.157 54.840 -0.285 0.000 0.763 63 L CB -1.035 40.770 42.059 -0.423 0.000 0.890 63 L HN 0.389 nan 8.230 nan 0.000 0.434 64 A N 0.026 122.777 122.820 -0.115 0.000 1.892 64 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 64 A C 2.563 180.128 177.584 -0.031 0.000 1.188 64 A CA 2.216 54.223 52.037 -0.050 0.000 0.631 64 A CB -0.841 18.164 19.000 0.007 0.000 0.822 64 A HN 0.465 nan 8.150 nan 0.000 0.447 65 A N -0.159 122.645 122.820 -0.027 0.000 1.859 65 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 65 A C 2.212 179.783 177.584 -0.022 0.000 1.198 65 A CA 1.780 53.810 52.037 -0.011 0.000 0.629 65 A CB -0.852 18.141 19.000 -0.011 0.000 0.830 65 A HN 0.518 nan 8.150 nan 0.000 0.446 66 L N -0.715 120.484 121.223 -0.041 0.000 2.012 66 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 66 L C 2.507 179.350 176.870 -0.044 0.000 1.073 66 L CA 1.837 56.653 54.840 -0.039 0.000 0.748 66 L CB -0.850 41.179 42.059 -0.049 0.000 0.891 66 L HN 0.440 nan 8.230 nan 0.000 0.431 67 D N 0.175 120.538 120.400 -0.063 0.000 2.126 67 D HA -0.237 4.403 4.640 -0.000 0.000 0.190 67 D C 2.144 178.407 176.300 -0.062 0.000 1.001 67 D CA 1.758 55.714 54.000 -0.074 0.000 0.841 67 D CB 0.010 40.749 40.800 -0.101 0.000 0.949 67 D HN 0.274 nan 8.370 nan 0.000 0.446 68 A N 0.607 123.402 122.820 -0.043 0.000 1.892 68 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 68 A C 2.382 179.953 177.584 -0.022 0.000 1.188 68 A CA 3.025 55.048 52.037 -0.024 0.000 0.631 68 A CB -1.262 17.750 19.000 0.020 0.000 0.822 68 A HN 0.372 nan 8.150 nan 0.000 0.447 69 A N -0.165 122.646 122.820 -0.015 0.000 1.829 69 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 69 A C 2.111 179.691 177.584 -0.008 0.000 1.207 69 A CA 2.335 54.367 52.037 -0.009 0.000 0.622 69 A CB -0.839 18.157 19.000 -0.007 0.000 0.846 69 A HN 0.590 nan 8.150 nan 0.000 0.447 70 K N -0.142 120.250 120.400 -0.013 0.000 2.044 70 K HA -0.319 4.001 4.320 -0.000 0.000 0.224 70 K C 2.049 178.649 176.600 0.001 0.000 1.056 70 K CA 2.442 58.724 56.287 -0.008 0.000 0.962 70 K CB -0.373 32.114 32.500 -0.021 0.000 0.730 70 K HN 0.442 nan 8.250 nan 0.000 0.453 71 K N -0.421 119.968 120.400 -0.019 0.000 2.113 71 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 71 K C 2.091 178.708 176.600 0.029 0.000 1.047 71 K CA 1.534 57.816 56.287 -0.009 0.000 0.928 71 K CB -0.204 32.256 32.500 -0.066 0.000 0.716 71 K HN 0.391 nan 8.250 nan 0.000 0.446 72 A N 0.602 123.418 122.820 -0.007 0.000 2.167 72 A HA -0.029 4.291 4.320 -0.000 0.000 0.214 72 A C 1.942 179.572 177.584 0.076 0.000 1.151 72 A CA 0.653 52.685 52.037 -0.010 0.000 0.735 72 A CB -0.195 18.777 19.000 -0.047 0.000 0.802 72 A HN 0.108 nan 8.150 nan 0.000 0.467 73 M N -0.202 119.436 119.600 0.062 0.000 2.117 73 M HA -0.126 4.354 4.480 -0.000 0.000 0.262 73 M C 2.529 178.884 176.300 0.091 0.000 1.065 73 M CA 1.604 56.941 55.300 0.061 0.000 1.114 73 M CB -1.534 31.087 32.600 0.034 0.000 1.361 73 M HN 0.473 nan 8.290 nan 0.000 0.408 74 A N -0.376 122.510 122.820 0.110 0.000 1.892 74 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 74 A C 1.795 179.441 177.584 0.104 0.000 1.188 74 A CA 1.570 53.662 52.037 0.092 0.000 0.631 74 A CB -1.362 17.694 19.000 0.093 0.000 0.822 74 A HN 0.494 nan 8.150 nan 0.000 0.447 75 Y N -0.065 120.235 120.300 -0.001 0.000 2.751 75 Y HA 0.165 4.715 4.550 0.000 0.000 0.310 75 Y C 1.942 177.845 175.900 0.005 0.000 1.176 75 Y CA 0.592 58.695 58.100 0.004 0.000 1.360 75 Y CB -0.745 37.721 38.460 0.010 0.000 0.999 75 Y HN 0.541 nan 8.280 nan 0.000 0.532 76 G N -1.126 107.747 108.800 0.122 0.000 2.159 76 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.256 76 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.256 76 G C 0.375 175.317 174.900 0.070 0.000 0.977 76 G CA -0.051 45.091 45.100 0.070 0.000 0.652 76 G HN 0.100 nan 8.290 nan 0.000 0.531 77 M N -0.103 119.550 119.600 0.089 0.000 2.251 77 M HA 0.148 4.628 4.480 -0.000 0.000 0.343 77 M C 1.379 177.701 176.300 0.038 0.000 1.245 77 M CA 1.238 56.575 55.300 0.060 0.000 1.061 77 M CB 0.705 33.336 32.600 0.051 0.000 1.723 77 M HN 0.506 nan 8.290 nan 0.000 0.449 78 Q N 0.766 120.583 119.800 0.028 0.000 2.445 78 Q HA 0.115 4.455 4.340 -0.000 0.000 0.257 78 Q C 0.000 176.007 176.000 0.012 0.000 0.806 78 Q CA 0.060 55.875 55.803 0.018 0.000 0.987 78 Q CB 0.974 29.722 28.738 0.017 0.000 1.248 78 Q HN 0.860 nan 8.270 nan 0.000 0.542 79 S N -0.366 115.341 115.700 0.011 0.000 2.638 79 S HA 0.815 5.285 4.470 -0.000 0.000 0.302 79 S C -0.749 173.852 174.600 0.001 0.000 1.096 79 S CA -0.691 57.512 58.200 0.004 0.000 0.953 79 S CB 2.502 65.704 63.200 0.003 0.000 1.107 79 S HN 0.062 nan 8.310 nan 0.000 0.503 80 V N 0.368 120.277 119.914 -0.008 0.000 3.106 80 V HA 0.359 4.479 4.120 -0.000 0.000 0.280 80 V C -2.226 173.847 176.094 -0.034 0.000 1.525 80 V CA -0.709 61.581 62.300 -0.018 0.000 0.999 80 V CB 2.209 34.023 31.823 -0.015 0.000 1.186 80 V HN 1.079 nan 8.190 nan 0.000 0.448 81 D N 3.943 124.310 120.400 -0.054 0.000 2.317 81 D HA 0.443 5.083 4.640 -0.000 0.000 0.234 81 D C -0.142 176.086 176.300 -0.120 0.000 1.112 81 D CA 0.079 54.033 54.000 -0.077 0.000 0.840 81 D CB 2.048 42.799 40.800 -0.082 0.000 1.078 81 D HN 0.424 nan 8.370 nan 0.000 0.486 82 V N 3.671 123.524 119.914 -0.101 0.000 2.732 82 V HA 0.373 4.493 4.120 -0.000 0.000 0.297 82 V C 0.622 176.622 176.094 -0.157 0.000 1.060 82 V CA -0.365 61.863 62.300 -0.120 0.000 1.038 82 V CB 1.192 32.973 31.823 -0.070 0.000 1.003 82 V HN 0.359 nan 8.190 nan 0.000 0.481 83 I N 3.930 124.374 120.570 -0.210 0.000 2.534 83 I HA 0.475 4.645 4.170 -0.000 0.000 0.288 83 I C -0.643 175.411 176.117 -0.104 0.000 1.077 83 I CA -0.628 60.548 61.300 -0.206 0.000 1.051 83 I CB 2.068 39.818 38.000 -0.417 0.000 1.234 83 I HN 0.307 nan 8.210 nan 0.000 0.425 84 V N 5.459 125.342 119.914 -0.052 0.000 2.850 84 V HA 0.673 4.793 4.120 -0.000 0.000 0.315 84 V C -0.114 175.983 176.094 0.005 0.000 1.064 84 V CA -0.798 61.491 62.300 -0.018 0.000 0.979 84 V CB 1.968 33.772 31.823 -0.032 0.000 1.039 84 V HN 0.708 nan 8.190 nan 0.000 0.452 85 R N 0.740 121.243 120.500 0.005 0.000 2.536 85 R HA 0.604 4.944 4.340 -0.000 0.000 0.269 85 R C -0.268 175.983 176.300 -0.082 0.000 1.113 85 R CA -0.062 56.042 56.100 0.006 0.000 0.948 85 R CB 2.077 32.438 30.300 0.101 0.000 1.237 85 R HN 1.438 nan 8.270 nan 0.000 0.441 86 G N 0.336 109.071 108.800 -0.109 0.000 2.663 86 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.686 86 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.686 86 G C 0.197 174.979 174.900 -0.197 0.000 1.246 86 G CA -0.189 44.792 45.100 -0.199 0.000 0.795 86 G HN 0.632 nan 8.290 nan 0.000 0.627 87 T N -1.174 113.223 114.554 -0.262 0.000 3.044 87 T HA 0.563 4.913 4.350 -0.000 0.000 0.260 87 T C 1.613 176.063 174.700 -0.418 0.000 1.019 87 T CA 1.185 63.132 62.100 -0.254 0.000 0.921 87 T CB 0.473 69.229 68.868 -0.186 0.000 1.053 87 T HN 2.144 nan 8.240 nan 0.000 0.533 88 G N 1.516 109.985 108.800 -0.551 0.000 2.765 88 G HA2 0.351 4.311 3.960 -0.000 0.000 0.230 88 G HA3 0.351 4.311 3.960 -0.000 0.000 0.230 88 G C 0.314 175.008 174.900 -0.344 0.000 1.238 88 G CA -0.219 44.495 45.100 -0.645 0.000 0.854 88 G HN 0.814 nan 8.290 nan 0.000 0.579 89 A N 0.702 123.399 122.820 -0.206 0.000 2.395 89 A HA 0.605 4.925 4.320 -0.000 0.000 0.286 89 A C 1.396 178.964 177.584 -0.026 0.000 1.193 89 A CA 0.897 52.917 52.037 -0.028 0.000 0.852 89 A CB -0.164 18.891 19.000 0.092 0.000 1.118 89 A HN 2.473 nan 8.150 nan 0.000 0.524 90 G N 2.229 111.014 108.800 -0.025 0.000 2.367 90 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.181 90 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.181 90 G C 1.203 176.088 174.900 -0.024 0.000 1.000 90 G CA 0.445 45.541 45.100 -0.007 0.000 0.693 90 G HN 0.870 nan 8.290 nan 0.000 0.480 91 R N 0.818 121.284 120.500 -0.056 0.000 2.091 91 R HA -0.095 4.245 4.340 -0.000 0.000 0.238 91 R C 2.112 178.394 176.300 -0.029 0.000 1.136 91 R CA 2.135 58.201 56.100 -0.056 0.000 0.959 91 R CB -0.220 30.030 30.300 -0.083 0.000 0.856 91 R HN 0.383 nan 8.270 nan 0.000 0.437 92 E N 0.653 120.841 120.200 -0.021 0.000 2.015 92 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 92 E C 2.097 178.698 176.600 0.002 0.000 0.991 92 E CA 0.912 57.307 56.400 -0.008 0.000 0.802 92 E CB -0.428 29.271 29.700 -0.002 0.000 0.759 92 E HN 0.376 nan 8.360 nan 0.000 0.447 93 Q N 0.461 120.269 119.800 0.013 0.000 2.118 93 Q HA -0.219 4.121 4.340 -0.000 0.000 0.211 93 Q C 2.146 178.154 176.000 0.013 0.000 0.998 93 Q CA 1.800 57.618 55.803 0.024 0.000 0.872 93 Q CB -0.658 28.106 28.738 0.043 0.000 0.925 93 Q HN 0.287 nan 8.270 nan 0.000 0.414 94 A N 1.022 123.845 122.820 0.006 0.000 1.869 94 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 94 A C 2.177 179.761 177.584 0.000 0.000 1.203 94 A CA 1.861 53.900 52.037 0.003 0.000 0.638 94 A CB -0.985 18.018 19.000 0.004 0.000 0.831 94 A HN 0.413 nan 8.150 nan 0.000 0.450 95 I N -1.292 119.275 120.570 -0.004 0.000 2.315 95 I HA -0.306 3.864 4.170 -0.000 0.000 0.251 95 I C 2.766 178.881 176.117 -0.004 0.000 1.125 95 I CA 1.521 62.816 61.300 -0.008 0.000 1.392 95 I CB -0.345 37.648 38.000 -0.013 0.000 1.065 95 I HN 0.247 nan 8.210 nan 0.000 0.424 96 R N 1.025 121.527 120.500 0.003 0.000 2.060 96 R HA 0.015 4.355 4.340 -0.000 0.000 0.225 96 R C 2.490 178.794 176.300 0.007 0.000 1.155 96 R CA 1.617 57.721 56.100 0.007 0.000 0.930 96 R CB -1.258 29.051 30.300 0.015 0.000 0.829 96 R HN 0.291 nan 8.270 nan 0.000 0.433 97 A N 1.086 123.912 122.820 0.009 0.000 1.896 97 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 97 A C 2.180 179.764 177.584 0.001 0.000 1.206 97 A CA 1.886 53.926 52.037 0.005 0.000 0.647 97 A CB -1.114 17.884 19.000 -0.003 0.000 0.828 97 A HN 0.323 nan 8.150 nan 0.000 0.455 98 L N -0.948 120.274 121.223 -0.002 0.000 2.450 98 L HA -0.269 4.071 4.340 -0.000 0.000 0.225 98 L C 2.572 179.440 176.870 -0.004 0.000 1.145 98 L CA 1.593 56.431 54.840 -0.003 0.000 0.801 98 L CB -0.318 41.739 42.059 -0.005 0.000 0.924 98 L HN 0.618 nan 8.230 nan 0.000 0.447 99 Q N -1.384 118.415 119.800 -0.002 0.000 2.349 99 Q HA 0.105 4.445 4.340 -0.000 0.000 0.209 99 Q C 1.227 177.228 176.000 0.001 0.000 0.920 99 Q CA 0.689 56.491 55.803 -0.002 0.000 0.901 99 Q CB 0.313 29.050 28.738 -0.002 0.000 1.021 99 Q HN 0.422 nan 8.270 nan 0.000 0.519 100 A N 1.122 123.944 122.820 0.004 0.000 3.181 100 A HA 0.191 4.511 4.320 -0.000 0.000 0.293 100 A C 0.746 178.333 177.584 0.005 0.000 1.346 100 A CA -0.211 51.830 52.037 0.006 0.000 1.018 100 A CB -0.137 18.869 19.000 0.010 0.000 1.093 100 A HN 0.197 nan 8.150 nan 0.000 0.629 101 S N -2.530 113.172 115.700 0.003 0.000 2.846 101 S HA 0.460 4.930 4.470 -0.000 0.000 0.249 101 S C 1.308 175.910 174.600 0.003 0.000 1.028 101 S CA 0.797 58.998 58.200 0.001 0.000 1.043 101 S CB -0.056 63.143 63.200 -0.001 0.000 0.990 101 S HN 1.829 nan 8.310 nan 0.000 0.564 102 G N 2.227 111.029 108.800 0.003 0.000 2.990 102 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.225 102 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.225 102 G C 0.101 175.003 174.900 0.004 0.000 1.304 102 G CA 0.003 45.106 45.100 0.004 0.000 0.816 102 G HN 0.595 nan 8.290 nan 0.000 0.528 103 L N 1.978 123.203 121.223 0.004 0.000 2.776 103 L HA 0.020 4.360 4.340 -0.000 0.000 0.283 103 L C 1.230 178.100 176.870 0.000 0.000 1.194 103 L CA 0.383 55.225 54.840 0.003 0.000 0.947 103 L CB 0.405 42.465 42.059 0.002 0.000 1.255 103 L HN 0.611 nan 8.230 nan 0.000 0.481 104 Q N 3.251 123.051 119.800 0.001 0.000 2.286 104 Q HA 0.123 4.463 4.340 -0.000 0.000 0.265 104 Q C -0.645 175.351 176.000 -0.006 0.000 1.080 104 Q CA -0.465 55.337 55.803 -0.002 0.000 0.906 104 Q CB 0.882 29.619 28.738 -0.001 0.000 1.227 104 Q HN 0.457 nan 8.270 nan 0.000 0.409 105 V N 7.293 127.202 119.914 -0.009 0.000 2.326 105 V HA -0.029 4.091 4.120 -0.000 0.000 0.249 105 V C 1.009 177.093 176.094 -0.016 0.000 1.114 105 V CA -0.041 62.250 62.300 -0.015 0.000 1.028 105 V CB 0.315 32.129 31.823 -0.015 0.000 1.170 105 V HN 0.815 nan 8.190 nan 0.000 0.494 106 K N 2.779 123.168 120.400 -0.019 0.000 2.032 106 K HA -0.080 4.240 4.320 -0.000 0.000 0.209 106 K C 1.001 177.588 176.600 -0.022 0.000 1.048 106 K CA 1.555 57.831 56.287 -0.018 0.000 0.927 106 K CB -0.042 32.446 32.500 -0.019 0.000 0.712 106 K HN 0.771 nan 8.250 nan 0.000 0.441 107 S N -1.039 114.643 115.700 -0.030 0.000 2.727 107 S HA 0.660 5.130 4.470 -0.000 0.000 0.278 107 S C -0.962 173.613 174.600 -0.042 0.000 1.186 107 S CA -1.095 57.086 58.200 -0.033 0.000 0.836 107 S CB 1.401 64.581 63.200 -0.034 0.000 1.186 107 S HN 0.056 nan 8.310 nan 0.000 0.499 108 I N 0.531 121.077 120.570 -0.041 0.000 2.722 108 I HA 0.730 4.900 4.170 -0.000 0.000 0.295 108 I C -1.368 174.722 176.117 -0.045 0.000 1.161 108 I CA -1.002 60.271 61.300 -0.046 0.000 1.032 108 I CB 2.247 40.226 38.000 -0.034 0.000 1.244 108 I HN 0.567 nan 8.210 nan 0.000 0.421 109 V N 2.678 122.560 119.914 -0.053 0.000 3.087 109 V HA 0.362 4.482 4.120 -0.000 0.000 0.306 109 V C -1.296 174.775 176.094 -0.039 0.000 1.187 109 V CA -0.618 61.655 62.300 -0.044 0.000 0.999 109 V CB 2.806 34.598 31.823 -0.053 0.000 1.049 109 V HN 0.749 nan 8.190 nan 0.000 0.431 110 D N 1.682 122.067 120.400 -0.026 0.000 2.349 110 D HA 0.334 4.974 4.640 -0.000 0.000 0.232 110 D C -0.627 175.668 176.300 -0.009 0.000 1.071 110 D CA 0.027 54.016 54.000 -0.019 0.000 0.832 110 D CB 1.902 42.693 40.800 -0.016 0.000 1.086 110 D HN 0.724 nan 8.370 nan 0.000 0.504 111 D N 2.275 122.675 120.400 -0.000 0.000 2.535 111 D HA 0.070 4.710 4.640 -0.000 0.000 0.229 111 D C -0.468 175.845 176.300 0.022 0.000 1.238 111 D CA -0.157 53.853 54.000 0.016 0.000 0.824 111 D CB 0.459 41.277 40.800 0.030 0.000 1.045 111 D HN 0.170 nan 8.370 nan 0.000 0.500 112 T N 3.692 118.252 114.554 0.009 0.000 2.822 112 T HA 0.081 4.431 4.350 -0.000 0.000 0.288 112 T C -2.111 172.591 174.700 0.003 0.000 0.991 112 T CA -0.547 61.554 62.100 0.002 0.000 1.176 112 T CB 0.746 69.601 68.868 -0.022 0.000 0.951 112 T HN 0.232 nan 8.240 nan 0.000 0.526 113 P HA 0.431 nan 4.420 nan 0.000 0.274 113 P C -0.881 176.410 177.300 -0.016 0.000 1.231 113 P CA -0.476 62.619 63.100 -0.009 0.000 0.790 113 P CB 1.060 32.751 31.700 -0.017 0.000 0.951 114 V N 2.413 122.317 119.914 -0.017 0.000 2.789 114 V HA 0.454 4.574 4.120 -0.000 0.000 0.300 114 V C -2.709 173.371 176.094 -0.023 0.000 1.184 114 V CA -1.608 60.692 62.300 0.000 0.000 0.930 114 V CB 1.905 33.753 31.823 0.041 0.000 1.041 114 V HN 0.581 nan 8.190 nan 0.000 0.430 115 P HA 0.489 nan 4.420 nan 0.000 0.276 115 P C -0.908 176.460 177.300 0.113 0.000 1.261 115 P CA -0.153 62.900 63.100 -0.077 0.000 0.800 115 P CB 0.668 32.347 31.700 -0.035 0.000 1.066 116 H N 0.285 119.354 119.070 -0.002 0.000 2.498 116 H HA 0.294 4.850 4.556 -0.000 0.000 0.239 116 H C -0.018 175.311 175.328 0.002 0.000 1.586 116 H CA -0.757 55.290 56.048 -0.000 0.000 1.164 116 H CB -1.568 28.194 29.762 -0.000 0.000 1.597 116 H HN 0.535 nan 8.280 nan 0.000 0.516 117 N N 0.187 118.955 118.700 0.113 0.000 2.422 117 N HA -0.152 4.588 4.740 -0.000 0.000 0.289 117 N C 0.580 176.117 175.510 0.044 0.000 1.385 117 N CA 0.331 53.419 53.050 0.062 0.000 0.639 117 N CB -0.246 38.273 38.487 0.054 0.000 0.914 117 N HN 0.725 nan 8.380 nan 0.000 0.516 118 G N 0.754 109.570 108.800 0.026 0.000 2.535 118 G HA2 0.214 4.175 3.960 -0.000 0.000 0.200 118 G HA3 0.214 4.175 3.960 -0.000 0.000 0.200 118 G C -0.004 174.905 174.900 0.014 0.000 1.388 118 G CA 0.344 45.453 45.100 0.014 0.000 0.720 118 G HN 0.550 nan 8.290 nan 0.000 0.598 119 C N 1.329 120.637 119.300 0.014 0.000 2.341 119 C HA 0.649 5.109 4.460 -0.000 0.000 0.338 119 C C 0.754 175.763 174.990 0.032 0.000 1.257 119 C CA -0.986 58.044 59.018 0.020 0.000 1.883 119 C CB 0.792 28.543 27.740 0.017 0.000 2.334 119 C HN 0.588 nan 8.230 nan 0.000 0.524 120 R N 4.715 125.235 120.500 0.032 0.000 2.483 120 R HA 0.099 4.439 4.340 -0.000 0.000 0.329 120 R C -1.756 174.579 176.300 0.060 0.000 0.961 120 R CA -0.338 55.787 56.100 0.041 0.000 1.041 120 R CB 0.147 30.466 30.300 0.032 0.000 0.930 120 R HN 0.575 nan 8.270 nan 0.000 0.413 121 P HA -0.007 nan 4.420 nan 0.000 0.270 121 P C -0.872 176.511 177.300 0.137 0.000 1.223 121 P CA -0.086 63.097 63.100 0.139 0.000 0.785 121 P CB 0.667 32.472 31.700 0.175 0.000 0.923 122 K N 0.861 121.373 120.400 0.187 0.000 2.440 122 K HA -0.068 4.252 4.320 -0.000 0.000 0.270 122 K C 1.651 178.252 176.600 0.003 0.000 0.980 122 K CA 0.040 56.369 56.287 0.069 0.000 0.953 122 K CB 0.338 32.852 32.500 0.023 0.000 0.925 122 K HN 0.421 nan 8.250 nan 0.000 0.497 123 K N 3.075 123.448 120.400 -0.046 0.000 2.015 123 K HA -0.302 4.018 4.320 -0.000 0.000 0.216 123 K C 1.755 178.283 176.600 -0.121 0.000 1.052 123 K CA 2.461 58.714 56.287 -0.058 0.000 0.937 123 K CB -0.120 32.343 32.500 -0.062 0.000 0.719 123 K HN 0.597 nan 8.250 nan 0.000 0.446 124 K N -0.368 119.871 120.400 -0.270 0.000 2.293 124 K HA -0.186 4.134 4.320 -0.000 0.000 0.204 124 K C 1.237 177.597 176.600 -0.401 0.000 1.045 124 K CA 1.896 57.932 56.287 -0.419 0.000 0.933 124 K CB -0.268 31.823 32.500 -0.682 0.000 0.736 124 K HN 0.326 nan 8.250 nan 0.000 0.463 125 F N -0.111 119.845 119.950 0.010 0.000 2.678 125 F HA 0.288 4.815 4.527 -0.000 0.000 0.305 125 F C 2.058 177.866 175.800 0.014 0.000 1.090 125 F CA -1.025 56.984 58.000 0.015 0.000 1.272 125 F CB 0.418 39.433 39.000 0.024 0.000 1.060 125 F HN -0.133 nan 8.300 nan 0.000 0.576 126 R N 0.388 120.968 120.500 0.134 0.000 1.121 126 R HA 0.116 4.456 4.340 -0.000 0.000 0.083 126 R C 1.229 177.566 176.300 0.062 0.000 1.153 126 R CA -0.310 55.843 56.100 0.088 0.000 2.054 126 R CB -0.147 30.185 30.300 0.052 0.000 0.854 126 R HN -0.289 nan 8.270 nan 0.000 0.703 127 K N -0.597 119.823 120.400 0.034 0.000 3.377 127 K HA -0.254 4.066 4.320 -0.000 0.000 0.314 127 K C 0.782 177.399 176.600 0.029 0.000 1.246 127 K CA 1.224 57.525 56.287 0.023 0.000 0.961 127 K CB -1.266 31.243 32.500 0.015 0.000 1.233 127 K HN 0.580 nan 8.250 nan 0.000 0.428 128 A N -0.108 122.736 122.820 0.039 0.000 1.897 128 A HA 0.141 4.461 4.320 -0.000 0.000 0.215 128 A C 0.827 178.427 177.584 0.027 0.000 1.181 128 A CA 1.673 53.732 52.037 0.037 0.000 0.620 128 A CB -0.006 19.021 19.000 0.046 0.000 0.821 128 A HN 0.623 nan 8.150 nan 0.000 0.443 129 S N 0.000 115.715 115.700 0.025 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.211 58.200 0.019 0.000 1.107 129 S CB 0.000 63.209 63.200 0.015 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517