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 1qab_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPTGTGESKC PLMVKVLDAV RGSPAINVAV HVFRKAADDT WEPFASGKTS DATA SEQUENCE ESGELHGLTT EEQFVEGIYK VEIDTKSYWK ALGISPFHEH AEVVFTANDS DATA SEQUENCE GPRRYTIAAL LSPYSYSTTA VVTN 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.904 174.900 0.007 0.000 0.946 1 G CA 0.000 45.104 45.100 0.006 0.000 0.502 2 P HA 0.336 nan 4.420 nan 0.000 0.270 2 P C 0.092 177.398 177.300 0.011 0.000 1.216 2 P CA 0.085 63.191 63.100 0.009 0.000 0.788 2 P CB 0.122 31.827 31.700 0.009 0.000 0.883 3 T N -3.445 111.116 114.554 0.012 0.000 2.925 3 T HA 0.561 4.911 4.350 0.000 0.000 0.285 3 T C 0.468 175.178 174.700 0.017 0.000 1.021 3 T CA -0.148 61.960 62.100 0.014 0.000 1.042 3 T CB 1.242 70.118 68.868 0.014 0.000 1.037 3 T HN 0.902 nan 8.240 nan 0.000 0.481 4 G N 0.974 109.786 108.800 0.020 0.000 2.540 4 G HA2 0.067 4.027 3.960 0.000 0.000 0.260 4 G HA3 0.067 4.027 3.960 0.000 0.000 0.260 4 G C -0.170 174.745 174.900 0.024 0.000 0.993 4 G CA -0.065 45.050 45.100 0.025 0.000 1.327 4 G HN 1.161 nan 8.290 nan 0.000 0.485 5 T N -0.067 114.502 114.554 0.024 0.000 2.903 5 T HA 0.999 5.349 4.350 0.000 0.000 0.299 5 T C 0.517 175.231 174.700 0.025 0.000 1.093 5 T CA 0.820 62.934 62.100 0.022 0.000 1.002 5 T CB 1.833 70.711 68.868 0.017 0.000 1.127 5 T HN 2.087 nan 8.240 nan 0.000 0.488 6 G N 1.418 110.233 108.800 0.024 0.000 2.428 6 G HA2 0.450 4.410 3.960 0.000 0.000 0.305 6 G HA3 0.450 4.410 3.960 0.000 0.000 0.305 6 G C -1.305 173.609 174.900 0.023 0.000 1.260 6 G CA -0.580 44.536 45.100 0.026 0.000 0.853 6 G HN 0.830 nan 8.290 nan 0.000 0.480 7 E N -0.803 119.412 120.200 0.025 0.000 2.351 7 E HA 0.498 4.848 4.350 0.000 0.000 0.255 7 E C 0.243 176.858 176.600 0.024 0.000 1.188 7 E CA 0.057 56.469 56.400 0.021 0.000 0.940 7 E CB 0.970 30.682 29.700 0.019 0.000 1.094 7 E HN 0.603 nan 8.360 nan 0.000 0.474 8 S N 1.539 117.251 115.700 0.019 0.000 2.256 8 S HA 0.267 4.738 4.470 0.000 0.000 0.210 8 S C -0.471 174.140 174.600 0.019 0.000 1.329 8 S CA -0.728 57.484 58.200 0.019 0.000 1.267 8 S CB 0.117 63.325 63.200 0.012 0.000 1.086 8 S HN 0.371 nan 8.310 nan 0.000 0.468 9 K N 1.807 122.221 120.400 0.024 0.000 2.357 9 K HA 0.403 4.723 4.320 0.000 0.000 0.251 9 K C -0.451 176.167 176.600 0.031 0.000 1.069 9 K CA -0.614 55.687 56.287 0.023 0.000 0.994 9 K CB -0.254 32.257 32.500 0.018 0.000 1.411 9 K HN 0.630 nan 8.250 nan 0.000 0.450 10 C N 6.221 125.543 119.300 0.035 0.000 1.050 10 C HA -0.092 4.368 4.460 0.000 0.000 0.507 10 C C -0.524 174.482 174.990 0.027 0.000 1.340 10 C CA -1.121 57.919 59.018 0.036 0.000 1.842 10 C CB -0.682 27.098 27.740 0.067 0.000 3.324 10 C HN 0.730 nan 8.230 nan 0.000 0.583 11 P HA -0.042 nan 4.420 nan 0.000 0.214 11 P C 0.490 177.818 177.300 0.046 0.000 1.162 11 P CA 1.039 64.176 63.100 0.063 0.000 0.871 11 P CB 0.220 31.975 31.700 0.091 0.000 0.783 12 L N 0.206 121.391 121.223 -0.063 0.000 2.352 12 L HA 0.510 4.850 4.340 0.000 0.000 0.269 12 L C -0.451 176.362 176.870 -0.095 0.000 1.034 12 L CA -0.689 54.089 54.840 -0.103 0.000 0.806 12 L CB 0.724 42.614 42.059 -0.283 0.000 1.244 12 L HN -0.096 nan 8.230 nan 0.000 0.447 13 M N 4.460 123.997 119.600 -0.105 0.000 2.355 13 M HA 0.337 4.817 4.480 0.000 0.000 0.232 13 M C -1.322 174.887 176.300 -0.150 0.000 0.988 13 M CA -0.508 54.702 55.300 -0.150 0.000 0.931 13 M CB 1.321 33.843 32.600 -0.130 0.000 2.294 13 M HN 0.118 nan 8.290 nan 0.000 0.459 14 V N 2.211 122.020 119.914 -0.174 0.000 2.686 14 V HA 0.618 4.738 4.120 0.000 0.000 0.295 14 V C -0.062 175.939 176.094 -0.155 0.000 1.057 14 V CA -0.379 61.835 62.300 -0.143 0.000 1.012 14 V CB 1.772 33.516 31.823 -0.131 0.000 1.006 14 V HN 0.828 nan 8.190 nan 0.000 0.477 15 K N 2.630 122.959 120.400 -0.117 0.000 2.615 15 K HA 0.629 4.949 4.320 0.000 0.000 0.249 15 K C -1.975 174.569 176.600 -0.093 0.000 0.977 15 K CA -0.416 55.809 56.287 -0.104 0.000 0.833 15 K CB 2.069 34.520 32.500 -0.082 0.000 1.208 15 K HN 0.491 nan 8.250 nan 0.000 0.443 16 V N 5.462 125.309 119.914 -0.111 0.000 2.513 16 V HA 0.536 4.657 4.120 0.000 0.000 0.299 16 V C -0.270 175.745 176.094 -0.132 0.000 1.035 16 V CA -0.847 61.371 62.300 -0.138 0.000 0.889 16 V CB 1.607 33.301 31.823 -0.213 0.000 0.988 16 V HN 0.694 nan 8.190 nan 0.000 0.440 17 L N 2.658 123.813 121.223 -0.113 0.000 2.323 17 L HA 0.615 4.956 4.340 0.000 0.000 0.265 17 L C -0.842 175.976 176.870 -0.086 0.000 1.012 17 L CA -0.658 54.136 54.840 -0.076 0.000 0.820 17 L CB 2.276 44.321 42.059 -0.023 0.000 1.334 17 L HN 0.612 nan 8.230 nan 0.000 0.427 18 D N 0.999 121.379 120.400 -0.033 0.000 2.427 18 D HA 0.351 4.991 4.640 0.000 0.000 0.226 18 D C 0.551 176.915 176.300 0.107 0.000 1.076 18 D CA -0.359 53.653 54.000 0.019 0.000 0.849 18 D CB 2.020 42.855 40.800 0.057 0.000 1.052 18 D HN 0.563 nan 8.370 nan 0.000 0.515 19 A N 3.117 126.045 122.820 0.181 0.000 2.070 19 A HA -0.060 4.260 4.320 0.000 0.000 0.220 19 A C 1.858 179.571 177.584 0.214 0.000 1.159 19 A CA 1.165 53.318 52.037 0.193 0.000 0.656 19 A CB -0.032 19.104 19.000 0.228 0.000 0.800 19 A HN 0.488 nan 8.150 nan 0.000 0.453 20 V N -1.159 118.936 119.914 0.301 0.000 2.825 20 V HA -0.032 4.088 4.120 0.000 0.000 0.246 20 V C 2.106 178.305 176.094 0.174 0.000 1.068 20 V CA 1.666 64.126 62.300 0.268 0.000 1.088 20 V CB -0.512 31.560 31.823 0.415 0.000 0.733 20 V HN 0.494 nan 8.190 nan 0.000 0.468 21 R N 0.341 120.928 120.500 0.145 0.000 2.397 21 R HA 0.423 4.763 4.340 0.000 0.000 0.241 21 R C 1.372 177.715 176.300 0.072 0.000 0.914 21 R CA 0.603 56.760 56.100 0.095 0.000 1.071 21 R CB 0.248 30.593 30.300 0.075 0.000 1.116 21 R HN 0.404 nan 8.270 nan 0.000 0.524 22 G N 1.377 110.222 108.800 0.075 0.000 2.314 22 G HA2 -0.289 3.671 3.960 0.000 0.000 0.292 22 G HA3 -0.289 3.671 3.960 0.000 0.000 0.292 22 G C -0.167 174.757 174.900 0.041 0.000 1.059 22 G CA 0.569 45.701 45.100 0.054 0.000 0.982 22 G HN 0.436 nan 8.290 nan 0.000 0.505 23 S N -1.142 114.583 115.700 0.041 0.000 2.627 23 S HA 0.902 5.372 4.470 0.000 0.000 0.283 23 S C -2.939 171.671 174.600 0.016 0.000 1.127 23 S CA -1.550 56.668 58.200 0.031 0.000 0.863 23 S CB 3.425 66.650 63.200 0.040 0.000 1.121 23 S HN 0.242 nan 8.310 nan 0.000 0.479 24 P HA 0.368 nan 4.420 nan 0.000 0.279 24 P C -0.744 176.537 177.300 -0.031 0.000 1.239 24 P CA -0.197 62.891 63.100 -0.020 0.000 0.789 24 P CB 0.558 32.251 31.700 -0.012 0.000 0.933 25 A N 4.634 127.383 122.820 -0.119 0.000 2.438 25 A HA 0.279 4.599 4.320 0.000 0.000 0.280 25 A C 0.250 177.782 177.584 -0.087 0.000 1.160 25 A CA -0.232 51.671 52.037 -0.222 0.000 0.821 25 A CB -0.886 17.802 19.000 -0.520 0.000 1.101 25 A HN 0.679 nan 8.150 nan 0.000 0.515 26 I N 2.175 122.775 120.570 0.049 0.000 2.441 26 I HA 0.371 4.541 4.170 0.000 0.000 0.295 26 I C -0.297 175.865 176.117 0.075 0.000 0.994 26 I CA -0.573 60.752 61.300 0.041 0.000 1.144 26 I CB 0.959 38.983 38.000 0.040 0.000 1.314 26 I HN 0.948 nan 8.210 nan 0.000 0.445 27 N N 3.502 122.220 118.700 0.032 0.000 2.753 27 N HA -0.118 4.622 4.740 0.000 0.000 0.252 27 N C -1.462 174.080 175.510 0.053 0.000 1.071 27 N CA 0.162 53.234 53.050 0.037 0.000 0.690 27 N CB -0.694 37.820 38.487 0.044 0.000 0.906 27 N HN 0.229 nan 8.380 nan 0.000 0.552 28 V N 0.406 120.319 119.914 -0.001 0.000 2.555 28 V HA 0.794 4.914 4.120 0.000 0.000 0.302 28 V C 0.529 176.604 176.094 -0.031 0.000 1.038 28 V CA -0.689 61.596 62.300 -0.024 0.000 0.887 28 V CB 1.818 33.559 31.823 -0.138 0.000 0.991 28 V HN 0.387 nan 8.190 nan 0.000 0.434 29 A N 4.508 127.331 122.820 0.005 0.000 2.401 29 A HA 0.703 5.023 4.320 0.000 0.000 0.259 29 A C -0.500 177.067 177.584 -0.029 0.000 1.103 29 A CA -0.230 51.801 52.037 -0.009 0.000 0.789 29 A CB 0.572 19.649 19.000 0.127 0.000 1.035 29 A HN 0.832 nan 8.150 nan 0.000 0.491 30 V N 4.428 124.244 119.914 -0.164 0.000 2.509 30 V HA 0.282 4.402 4.120 0.000 0.000 0.289 30 V C -1.145 174.789 176.094 -0.268 0.000 1.026 30 V CA -0.548 61.673 62.300 -0.132 0.000 0.872 30 V CB 1.046 32.798 31.823 -0.118 0.000 1.017 30 V HN 0.977 nan 8.190 nan 0.000 0.436 31 H N 2.305 121.278 119.070 -0.160 0.000 2.458 31 H HA 0.771 5.327 4.556 0.000 0.000 0.330 31 H C -0.331 174.602 175.328 -0.659 0.000 1.111 31 H CA -0.631 55.262 56.048 -0.257 0.000 1.245 31 H CB 1.936 31.653 29.762 -0.075 0.000 1.456 31 H HN 0.455 nan 8.280 nan 0.000 0.488 32 V N 3.866 123.503 119.914 -0.462 0.000 2.628 32 V HA 0.470 4.590 4.120 0.000 0.000 0.306 32 V C -0.558 175.349 176.094 -0.311 0.000 1.045 32 V CA -0.858 61.172 62.300 -0.450 0.000 0.905 32 V CB 0.996 32.812 31.823 -0.013 0.000 0.997 32 V HN 0.614 nan 8.190 nan 0.000 0.436 33 F N 2.312 122.360 119.950 0.165 0.000 2.588 33 F HA 0.745 5.272 4.527 0.000 0.000 0.314 33 F C 0.077 175.844 175.800 -0.055 0.000 1.069 33 F CA -1.134 56.952 58.000 0.142 0.000 0.931 33 F CB 2.269 41.387 39.000 0.196 0.000 1.260 33 F HN 0.479 nan 8.300 nan 0.000 0.465 34 R N 2.287 122.869 120.500 0.137 0.000 2.409 34 R HA 0.423 4.763 4.340 0.000 0.000 0.313 34 R C -1.082 175.180 176.300 -0.064 0.000 0.953 34 R CA -0.887 55.089 56.100 -0.206 0.000 0.849 34 R CB 1.537 31.657 30.300 -0.300 0.000 1.171 34 R HN 0.674 nan 8.270 nan 0.000 0.458 35 K N 2.874 123.208 120.400 -0.111 0.000 2.543 35 K HA -0.020 4.300 4.320 0.000 0.000 0.279 35 K C -0.324 176.261 176.600 -0.025 0.000 1.001 35 K CA 0.759 57.011 56.287 -0.058 0.000 1.088 35 K CB 0.547 32.986 32.500 -0.102 0.000 0.863 35 K HN 0.731 nan 8.250 nan 0.000 0.488 36 A N 3.430 126.266 122.820 0.026 0.000 2.246 36 A HA 0.518 4.839 4.320 0.000 0.000 0.291 36 A C 1.065 178.654 177.584 0.009 0.000 1.103 36 A CA 0.189 52.239 52.037 0.022 0.000 0.844 36 A CB 0.567 19.592 19.000 0.041 0.000 1.136 36 A HN 0.894 nan 8.150 nan 0.000 0.500 37 A N -0.469 122.356 122.820 0.008 0.000 2.125 37 A HA -0.012 4.308 4.320 0.000 0.000 0.219 37 A C 0.387 177.977 177.584 0.009 0.000 1.156 37 A CA 1.826 53.866 52.037 0.005 0.000 0.671 37 A CB -0.767 18.236 19.000 0.005 0.000 0.794 37 A HN 0.777 nan 8.150 nan 0.000 0.459 38 D N -1.705 118.706 120.400 0.018 0.000 3.068 38 D HA 0.324 4.964 4.640 0.000 0.000 0.327 38 D C -0.173 176.152 176.300 0.040 0.000 1.361 38 D CA -0.374 53.640 54.000 0.023 0.000 0.877 38 D CB 0.218 41.030 40.800 0.020 0.000 1.088 38 D HN 0.051 nan 8.370 nan 0.000 0.489 39 D N -0.125 120.297 120.400 0.036 0.000 2.931 39 D HA -0.207 4.433 4.640 0.000 0.000 0.228 39 D C -0.596 175.787 176.300 0.138 0.000 1.180 39 D CA 1.186 55.218 54.000 0.052 0.000 0.784 39 D CB -0.852 39.976 40.800 0.047 0.000 1.093 39 D HN 0.387 nan 8.370 nan 0.000 0.421 40 T N 0.169 114.811 114.554 0.147 0.000 2.771 40 T HA 0.405 4.755 4.350 0.000 0.000 0.281 40 T C -0.280 174.603 174.700 0.304 0.000 0.982 40 T CA -0.734 61.512 62.100 0.243 0.000 0.978 40 T CB 0.298 69.220 68.868 0.090 0.000 0.930 40 T HN 0.086 nan 8.240 nan 0.000 0.447 41 W N 4.324 125.582 121.300 -0.070 0.000 2.368 41 W HA 0.420 5.080 4.660 0.000 0.000 0.316 41 W C 0.429 176.869 176.519 -0.131 0.000 1.375 41 W CA -1.354 55.944 57.345 -0.079 0.000 1.261 41 W CB -0.595 28.801 29.460 -0.108 0.000 1.298 41 W HN 0.509 nan 8.180 nan 0.000 0.539 42 E N 3.835 124.125 120.200 0.150 0.000 2.202 42 E HA 0.378 4.728 4.350 0.000 0.000 0.272 42 E C -2.366 174.343 176.600 0.182 0.000 0.951 42 E CA -2.027 54.418 56.400 0.074 0.000 0.813 42 E CB 1.608 31.360 29.700 0.086 0.000 1.151 42 E HN -0.009 nan 8.360 nan 0.000 0.398 43 P HA 0.103 nan 4.420 nan 0.000 0.276 43 P C -0.629 176.915 177.300 0.408 0.000 1.230 43 P CA 0.137 63.481 63.100 0.407 0.000 0.776 43 P CB 0.504 32.327 31.700 0.204 0.000 0.888 44 F N 2.643 122.802 119.950 0.348 0.000 2.480 44 F HA 0.580 5.107 4.527 0.000 0.000 0.258 44 F C -0.022 175.846 175.800 0.114 0.000 0.941 44 F CA 0.314 58.417 58.000 0.171 0.000 1.085 44 F CB 0.167 39.254 39.000 0.145 0.000 1.222 44 F HN 0.279 nan 8.300 nan 0.000 0.724 45 A N 0.396 123.477 122.820 0.435 0.000 2.353 45 A HA 0.629 4.950 4.320 0.000 0.000 0.299 45 A C -0.812 176.808 177.584 0.059 0.000 1.089 45 A CA -0.348 51.817 52.037 0.213 0.000 0.736 45 A CB 1.123 20.294 19.000 0.286 0.000 1.195 45 A HN 0.178 nan 8.150 nan 0.000 0.447 46 S N 0.414 116.114 115.700 -0.001 0.000 2.687 46 S HA 0.930 5.400 4.470 0.000 0.000 0.283 46 S C 0.253 174.778 174.600 -0.125 0.000 1.170 46 S CA 0.475 58.599 58.200 -0.127 0.000 1.008 46 S CB 1.471 64.621 63.200 -0.084 0.000 1.026 46 S HN 2.227 nan 8.310 nan 0.000 0.541 47 G N 1.587 110.274 108.800 -0.187 0.000 2.352 47 G HA2 0.298 4.258 3.960 0.000 0.000 0.305 47 G HA3 0.298 4.258 3.960 0.000 0.000 0.305 47 G C -2.024 172.800 174.900 -0.126 0.000 1.537 47 G CA -0.825 44.204 45.100 -0.119 0.000 0.959 47 G HN 0.644 nan 8.290 nan 0.000 0.668 48 K N -0.453 119.901 120.400 -0.077 0.000 2.295 48 K HA 0.790 5.110 4.320 0.000 0.000 0.239 48 K C 0.394 176.965 176.600 -0.049 0.000 0.991 48 K CA -0.555 55.696 56.287 -0.060 0.000 0.845 48 K CB 1.719 34.199 32.500 -0.033 0.000 1.197 48 K HN 0.775 nan 8.250 nan 0.000 0.441 49 T N -1.046 113.479 114.554 -0.049 0.000 2.897 49 T HA 0.177 4.527 4.350 0.000 0.000 0.294 49 T C 0.788 175.481 174.700 -0.013 0.000 1.004 49 T CA -0.794 61.278 62.100 -0.047 0.000 1.106 49 T CB 1.350 70.174 68.868 -0.073 0.000 0.949 49 T HN 0.596 nan 8.240 nan 0.000 0.520 50 S N 1.410 117.114 115.700 0.008 0.000 2.536 50 S HA 0.038 4.508 4.470 0.000 0.000 0.248 50 S C 1.334 175.945 174.600 0.019 0.000 1.287 50 S CA 0.169 58.386 58.200 0.027 0.000 0.978 50 S CB -0.031 63.207 63.200 0.064 0.000 0.992 50 S HN 0.931 nan 8.310 nan 0.000 0.539 51 E N -0.035 120.179 120.200 0.022 0.000 2.216 51 E HA -0.084 4.266 4.350 0.000 0.000 0.192 51 E C 2.027 178.638 176.600 0.018 0.000 0.988 51 E CA 1.049 57.460 56.400 0.018 0.000 0.834 51 E CB -0.312 29.396 29.700 0.014 0.000 0.772 51 E HN 0.743 nan 8.360 nan 0.000 0.479 52 S N -0.805 114.911 115.700 0.028 0.000 2.406 52 S HA 0.046 4.516 4.470 0.000 0.000 0.228 52 S C 1.711 176.316 174.600 0.008 0.000 1.020 52 S CA 0.832 59.050 58.200 0.030 0.000 0.965 52 S CB 0.010 63.254 63.200 0.072 0.000 0.798 52 S HN 0.496 nan 8.310 nan 0.000 0.488 53 G N 0.490 109.286 108.800 -0.007 0.000 2.134 53 G HA2 -0.155 3.805 3.960 0.000 0.000 0.209 53 G HA3 -0.155 3.805 3.960 0.000 0.000 0.209 53 G C -0.390 174.470 174.900 -0.066 0.000 0.993 53 G CA -0.004 45.069 45.100 -0.046 0.000 0.669 53 G HN 0.601 nan 8.290 nan 0.000 0.519 54 E N -0.403 119.769 120.200 -0.047 0.000 2.199 54 E HA 0.631 4.981 4.350 0.000 0.000 0.269 54 E C -0.649 175.834 176.600 -0.196 0.000 0.899 54 E CA -0.790 55.526 56.400 -0.141 0.000 0.772 54 E CB 2.444 32.117 29.700 -0.046 0.000 1.155 54 E HN 0.167 nan 8.360 nan 0.000 0.408 55 L N 4.580 125.604 121.223 -0.331 0.000 2.316 55 L HA 0.353 4.693 4.340 0.000 0.000 0.280 55 L C -0.707 175.941 176.870 -0.371 0.000 1.006 55 L CA -0.527 54.177 54.840 -0.228 0.000 0.836 55 L CB 0.475 42.441 42.059 -0.155 0.000 1.221 55 L HN 0.568 nan 8.230 nan 0.000 0.418 56 H N 2.935 121.982 119.070 -0.038 0.000 2.567 56 H HA 0.322 4.878 4.556 0.000 0.000 0.345 56 H C 0.325 175.633 175.328 -0.034 0.000 1.169 56 H CA -0.037 55.990 56.048 -0.035 0.000 1.227 56 H CB 1.987 31.733 29.762 -0.028 0.000 1.607 56 H HN 0.787 nan 8.280 nan 0.000 0.534 57 G N 1.797 110.646 108.800 0.082 0.000 2.387 57 G HA2 -0.221 3.739 3.960 0.000 0.000 0.270 57 G HA3 -0.221 3.739 3.960 0.000 0.000 0.270 57 G C 0.353 175.258 174.900 0.008 0.000 0.957 57 G CA 0.173 45.294 45.100 0.036 0.000 1.352 57 G HN 0.581 nan 8.290 nan 0.000 0.457 58 L N -0.142 121.070 121.223 -0.017 0.000 2.701 58 L HA 0.369 4.709 4.340 0.000 0.000 0.238 58 L C 1.314 178.208 176.870 0.039 0.000 1.106 58 L CA 1.014 55.852 54.840 -0.004 0.000 0.898 58 L CB 0.865 42.900 42.059 -0.039 0.000 1.188 58 L HN 0.582 nan 8.230 nan 0.000 0.508 59 T N -1.460 113.095 114.554 0.001 0.000 2.654 59 T HA 0.326 4.676 4.350 0.000 0.000 0.303 59 T C -1.225 173.485 174.700 0.018 0.000 1.656 59 T CA -0.121 62.005 62.100 0.043 0.000 0.971 59 T CB 1.652 70.574 68.868 0.090 0.000 1.811 59 T HN 0.118 nan 8.240 nan 0.000 0.483 60 T N -1.056 113.542 114.554 0.075 0.000 2.916 60 T HA 0.595 4.945 4.350 0.000 0.000 0.292 60 T C 0.871 175.663 174.700 0.153 0.000 1.064 60 T CA -0.608 61.543 62.100 0.085 0.000 1.011 60 T CB 1.842 70.758 68.868 0.079 0.000 1.152 60 T HN 0.585 nan 8.240 nan 0.000 0.510 61 E N 0.284 120.568 120.200 0.140 0.000 2.023 61 E HA -0.218 4.132 4.350 0.000 0.000 0.196 61 E C 1.831 178.554 176.600 0.205 0.000 1.003 61 E CA 1.842 58.350 56.400 0.180 0.000 0.809 61 E CB -0.128 29.645 29.700 0.122 0.000 0.755 61 E HN 0.864 nan 8.360 nan 0.000 0.449 62 E N 1.393 121.683 120.200 0.150 0.000 2.058 62 E HA -0.268 4.082 4.350 0.000 0.000 0.194 62 E C 1.991 178.698 176.600 0.179 0.000 0.997 62 E CA 1.947 58.428 56.400 0.135 0.000 0.801 62 E CB -0.277 29.479 29.700 0.093 0.000 0.746 62 E HN 0.236 nan 8.360 nan 0.000 0.450 63 Q N -1.420 118.499 119.800 0.199 0.000 2.291 63 Q HA -0.083 4.257 4.340 0.000 0.000 0.205 63 Q C -0.281 176.008 176.000 0.481 0.000 0.970 63 Q CA 0.326 56.280 55.803 0.252 0.000 0.876 63 Q CB -0.111 28.734 28.738 0.177 0.000 0.935 63 Q HN 0.229 nan 8.270 nan 0.000 0.455 64 F N 2.465 122.578 119.950 0.271 0.000 2.375 64 F HA 0.268 4.795 4.527 0.000 0.000 0.362 64 F C -0.261 175.678 175.800 0.231 0.000 1.129 64 F CA -1.628 56.556 58.000 0.305 0.000 1.154 64 F CB 0.359 39.451 39.000 0.153 0.000 1.205 64 F HN -0.093 nan 8.300 nan 0.000 0.513 65 V N 2.673 122.763 119.914 0.293 0.000 2.975 65 V HA 0.603 4.723 4.120 0.000 0.000 0.318 65 V C -0.404 175.697 176.094 0.011 0.000 1.077 65 V CA -1.214 61.160 62.300 0.123 0.000 1.000 65 V CB 1.483 33.391 31.823 0.141 0.000 1.066 65 V HN 0.650 nan 8.190 nan 0.000 0.452 66 E N 1.429 121.618 120.200 -0.018 0.000 2.383 66 E HA 0.654 5.004 4.350 0.000 0.000 0.264 66 E C 0.279 176.887 176.600 0.015 0.000 1.050 66 E CA 0.095 56.466 56.400 -0.048 0.000 0.896 66 E CB 0.909 30.590 29.700 -0.032 0.000 0.982 66 E HN 1.469 nan 8.360 nan 0.000 0.424 67 G N 1.444 110.259 108.800 0.026 0.000 2.344 67 G HA2 0.204 4.164 3.960 0.000 0.000 0.282 67 G HA3 0.204 4.164 3.960 0.000 0.000 0.282 67 G C -1.292 173.618 174.900 0.017 0.000 1.281 67 G CA -0.968 44.137 45.100 0.008 0.000 0.877 67 G HN 0.489 nan 8.290 nan 0.000 0.494 68 I N 0.252 120.779 120.570 -0.071 0.000 2.607 68 I HA 0.650 4.820 4.170 0.000 0.000 0.305 68 I C -0.755 175.255 176.117 -0.179 0.000 0.995 68 I CA -0.650 60.564 61.300 -0.143 0.000 1.148 68 I CB 1.801 39.695 38.000 -0.176 0.000 1.323 68 I HN 0.472 nan 8.210 nan 0.000 0.461 69 Y N 2.878 122.740 120.300 -0.730 0.000 2.669 69 Y HA 0.556 5.107 4.550 0.000 0.000 0.335 69 Y C -0.312 175.220 175.900 -0.613 0.000 1.116 69 Y CA -1.186 56.536 58.100 -0.631 0.000 1.081 69 Y CB 1.607 39.657 38.460 -0.683 0.000 1.297 69 Y HN 0.353 nan 8.280 nan 0.000 0.484 70 K N -0.057 120.258 120.400 -0.143 0.000 2.482 70 K HA 0.874 5.194 4.320 0.000 0.000 0.257 70 K C -2.201 174.359 176.600 -0.065 0.000 0.969 70 K CA -0.700 55.535 56.287 -0.087 0.000 0.842 70 K CB 2.108 34.620 32.500 0.020 0.000 1.359 70 K HN 0.393 nan 8.250 nan 0.000 0.441 71 V N 2.435 122.341 119.914 -0.013 0.000 2.568 71 V HA 0.247 4.367 4.120 0.000 0.000 0.276 71 V C -1.017 175.049 176.094 -0.048 0.000 1.002 71 V CA -0.765 61.513 62.300 -0.037 0.000 0.879 71 V CB 1.273 33.140 31.823 0.073 0.000 1.040 71 V HN 0.780 nan 8.190 nan 0.000 0.457 72 E N 4.627 124.752 120.200 -0.126 0.000 2.197 72 E HA 0.626 4.976 4.350 0.000 0.000 0.281 72 E C -1.208 175.361 176.600 -0.051 0.000 0.995 72 E CA -0.571 55.770 56.400 -0.098 0.000 0.808 72 E CB 1.447 31.062 29.700 -0.142 0.000 1.093 72 E HN 0.661 nan 8.360 nan 0.000 0.394 73 I N 3.720 124.265 120.570 -0.041 0.000 2.448 73 I HA 0.100 4.270 4.170 0.000 0.000 0.281 73 I C -0.439 175.683 176.117 0.010 0.000 1.027 73 I CA -0.816 60.465 61.300 -0.032 0.000 1.111 73 I CB 1.475 39.422 38.000 -0.088 0.000 1.236 73 I HN 0.400 nan 8.210 nan 0.000 0.452 74 D N 4.961 125.397 120.400 0.060 0.000 2.429 74 D HA -0.010 4.630 4.640 0.000 0.000 0.253 74 D C 1.544 177.904 176.300 0.101 0.000 1.294 74 D CA 0.155 54.222 54.000 0.113 0.000 1.063 74 D CB 0.732 41.608 40.800 0.125 0.000 1.096 74 D HN 0.682 nan 8.370 nan 0.000 0.516 75 T N 0.773 115.391 114.554 0.106 0.000 2.904 75 T HA -0.215 4.135 4.350 0.000 0.000 0.267 75 T C 1.830 176.713 174.700 0.304 0.000 1.059 75 T CA 1.122 63.312 62.100 0.150 0.000 1.137 75 T CB -0.125 68.850 68.868 0.178 0.000 0.879 75 T HN 0.401 nan 8.240 nan 0.000 0.467 76 K N 1.456 122.008 120.400 0.253 0.000 2.089 76 K HA -0.168 4.152 4.320 0.000 0.000 0.210 76 K C 2.410 179.140 176.600 0.218 0.000 1.048 76 K CA 1.946 58.371 56.287 0.229 0.000 0.926 76 K CB -0.641 31.946 32.500 0.146 0.000 0.714 76 K HN 0.294 nan 8.250 nan 0.000 0.448 77 S N -0.460 115.347 115.700 0.179 0.000 2.345 77 S HA -0.135 4.335 4.470 0.000 0.000 0.220 77 S C 1.555 176.243 174.600 0.146 0.000 1.031 77 S CA 1.061 59.346 58.200 0.141 0.000 0.996 77 S CB -0.599 62.672 63.200 0.119 0.000 0.882 77 S HN 0.475 nan 8.310 nan 0.000 0.445 78 Y N 0.935 121.230 120.300 -0.008 0.000 2.040 78 Y HA -0.294 4.256 4.550 0.000 0.000 0.275 78 Y C 1.960 177.809 175.900 -0.085 0.000 1.171 78 Y CA 1.869 59.890 58.100 -0.131 0.000 1.123 78 Y CB -0.721 37.537 38.460 -0.337 0.000 0.963 78 Y HN 0.357 nan 8.280 nan 0.000 0.493 79 W N 0.328 121.716 121.300 0.147 0.000 2.388 79 W HA -0.135 4.525 4.660 0.000 0.000 0.294 79 W C 2.504 179.025 176.519 0.003 0.000 1.212 79 W CA 1.256 58.638 57.345 0.062 0.000 1.271 79 W CB -0.192 29.351 29.460 0.138 0.000 1.126 79 W HN -0.051 nan 8.180 nan 0.000 0.535 80 K N 0.153 120.696 120.400 0.239 0.000 2.001 80 K HA -0.118 4.202 4.320 0.000 0.000 0.208 80 K C 2.319 178.960 176.600 0.067 0.000 1.048 80 K CA 1.412 57.779 56.287 0.134 0.000 0.932 80 K CB -0.708 31.855 32.500 0.106 0.000 0.715 80 K HN 0.070 nan 8.250 nan 0.000 0.437 81 A N 1.350 124.185 122.820 0.025 0.000 1.948 81 A HA -0.203 4.117 4.320 0.000 0.000 0.220 81 A C 2.069 179.632 177.584 -0.035 0.000 1.177 81 A CA 1.419 53.446 52.037 -0.016 0.000 0.636 81 A CB -0.572 18.398 19.000 -0.050 0.000 0.815 81 A HN 0.144 nan 8.150 nan 0.000 0.449 82 L N -1.585 119.601 121.223 -0.061 0.000 1.976 82 L HA 0.074 4.414 4.340 0.000 0.000 0.209 82 L C 1.855 178.743 176.870 0.030 0.000 1.071 82 L CA 2.445 57.255 54.840 -0.051 0.000 0.746 82 L CB -0.628 41.395 42.059 -0.060 0.000 0.890 82 L HN 0.746 nan 8.230 nan 0.000 0.432 83 G N -1.590 107.258 108.800 0.081 0.000 2.207 83 G HA2 -0.053 3.907 3.960 0.000 0.000 0.193 83 G HA3 -0.053 3.907 3.960 0.000 0.000 0.193 83 G C -0.214 174.749 174.900 0.105 0.000 1.050 83 G CA -0.244 44.903 45.100 0.078 0.000 0.780 83 G HN 0.151 nan 8.290 nan 0.000 0.504 84 I N 1.460 122.123 120.570 0.155 0.000 2.478 84 I HA 0.455 4.625 4.170 0.000 0.000 0.287 84 I C 0.370 176.549 176.117 0.104 0.000 1.042 84 I CA -0.988 60.395 61.300 0.137 0.000 1.067 84 I CB 2.220 40.335 38.000 0.192 0.000 1.233 84 I HN 0.110 nan 8.210 nan 0.000 0.431 85 S N 8.618 124.348 115.700 0.050 0.000 2.494 85 S HA 0.361 4.831 4.470 0.000 0.000 0.312 85 S C -1.722 172.833 174.600 -0.075 0.000 1.121 85 S CA -1.145 57.064 58.200 0.016 0.000 1.068 85 S CB -0.110 63.104 63.200 0.022 0.000 1.141 85 S HN 0.391 nan 8.310 nan 0.000 0.527 86 P HA 0.119 nan 4.420 nan 0.000 0.274 86 P C 0.276 177.356 177.300 -0.366 0.000 1.264 86 P CA -0.425 62.500 63.100 -0.291 0.000 0.795 86 P CB 0.396 32.033 31.700 -0.105 0.000 1.064 87 F N -0.732 118.859 119.950 -0.598 0.000 2.500 87 F HA 0.156 4.683 4.527 0.000 0.000 0.285 87 F C 0.760 176.324 175.800 -0.394 0.000 1.088 87 F CA 0.276 57.895 58.000 -0.635 0.000 1.432 87 F CB -0.151 38.307 39.000 -0.904 0.000 1.131 87 F HN 0.205 nan 8.300 nan 0.000 0.582 88 H N 1.087 120.155 119.070 -0.004 0.000 2.502 88 H HA 0.224 4.780 4.556 0.000 0.000 0.327 88 H C 1.035 176.306 175.328 -0.095 0.000 1.099 88 H CA -0.230 55.819 56.048 0.001 0.000 1.323 88 H CB 0.895 30.796 29.762 0.231 0.000 1.450 88 H HN 0.113 nan 8.280 nan 0.000 0.502 89 E N 2.038 122.181 120.200 -0.097 0.000 2.208 89 E HA -0.052 4.298 4.350 0.000 0.000 0.193 89 E C 0.223 176.846 176.600 0.040 0.000 0.988 89 E CA 0.917 57.265 56.400 -0.086 0.000 0.828 89 E CB 0.211 29.805 29.700 -0.176 0.000 0.763 89 E HN 0.812 nan 8.360 nan 0.000 0.478 90 H N -3.489 115.638 119.070 0.096 0.000 2.921 90 H HA 0.512 5.068 4.556 0.000 0.000 0.287 90 H C -1.658 173.631 175.328 -0.066 0.000 1.434 90 H CA -0.772 55.290 56.048 0.022 0.000 1.178 90 H CB 0.709 30.498 29.762 0.044 0.000 1.836 90 H HN -0.070 nan 8.280 nan 0.000 0.495 91 A N 1.531 124.364 122.820 0.021 0.000 2.258 91 A HA 0.372 4.692 4.320 0.000 0.000 0.316 91 A C -0.188 177.445 177.584 0.082 0.000 1.279 91 A CA -0.526 51.373 52.037 -0.230 0.000 0.876 91 A CB 0.852 19.329 19.000 -0.871 0.000 1.170 91 A HN 0.634 nan 8.150 nan 0.000 0.520 92 E N 2.362 122.706 120.200 0.241 0.000 2.156 92 E HA 0.557 4.907 4.350 0.000 0.000 0.279 92 E C -1.421 175.287 176.600 0.180 0.000 0.965 92 E CA -0.427 56.094 56.400 0.201 0.000 0.789 92 E CB 1.342 31.188 29.700 0.243 0.000 1.098 92 E HN 0.376 nan 8.360 nan 0.000 0.397 93 V N 5.074 125.074 119.914 0.143 0.000 2.444 93 V HA 0.369 4.489 4.120 0.000 0.000 0.294 93 V C -0.718 175.486 176.094 0.184 0.000 1.022 93 V CA -0.802 61.605 62.300 0.179 0.000 0.850 93 V CB 1.722 33.655 31.823 0.182 0.000 0.992 93 V HN 0.507 nan 8.190 nan 0.000 0.426 94 V N 6.626 126.631 119.914 0.152 0.000 2.443 94 V HA 0.699 4.819 4.120 0.000 0.000 0.293 94 V C -0.640 175.497 176.094 0.071 0.000 1.021 94 V CA -0.502 61.805 62.300 0.012 0.000 0.848 94 V CB 1.195 32.982 31.823 -0.060 0.000 0.998 94 V HN 0.823 nan 8.190 nan 0.000 0.424 95 F N 1.342 121.277 119.950 -0.025 0.000 2.662 95 F HA 0.872 5.399 4.527 0.000 0.000 0.312 95 F C 0.032 175.799 175.800 -0.055 0.000 1.113 95 F CA -0.753 57.223 58.000 -0.040 0.000 0.951 95 F CB 1.129 40.094 39.000 -0.059 0.000 1.344 95 F HN 0.329 nan 8.300 nan 0.000 0.462 96 T N 0.580 115.182 114.554 0.079 0.000 2.833 96 T HA 0.854 5.204 4.350 0.000 0.000 0.292 96 T C -0.359 174.386 174.700 0.075 0.000 1.031 96 T CA 0.031 62.123 62.100 -0.013 0.000 0.937 96 T CB 1.248 70.124 68.868 0.013 0.000 1.256 96 T HN 1.177 nan 8.240 nan 0.000 0.551 97 A N -0.188 122.580 122.820 -0.085 0.000 2.601 97 A HA 0.584 4.904 4.320 0.000 0.000 0.291 97 A C -0.007 177.467 177.584 -0.183 0.000 1.075 97 A CA -0.927 50.951 52.037 -0.265 0.000 0.671 97 A CB 0.375 18.889 19.000 -0.810 0.000 1.277 97 A HN 0.753 nan 8.150 nan 0.000 0.417 98 N N 0.213 118.877 118.700 -0.061 0.000 2.651 98 N HA -0.288 4.452 4.740 0.000 0.000 0.249 98 N C 0.684 176.193 175.510 -0.001 0.000 1.054 98 N CA 1.555 54.610 53.050 0.007 0.000 0.765 98 N CB -0.338 38.101 38.487 -0.081 0.000 0.988 98 N HN 0.871 nan 8.380 nan 0.000 0.543 99 D N 0.863 121.274 120.400 0.018 0.000 2.126 99 D HA -0.133 4.507 4.640 0.000 0.000 0.190 99 D C 0.959 177.271 176.300 0.018 0.000 1.001 99 D CA 2.053 56.062 54.000 0.015 0.000 0.841 99 D CB -0.063 40.756 40.800 0.032 0.000 0.949 99 D HN 0.411 nan 8.370 nan 0.000 0.446 100 S N -1.000 114.716 115.700 0.028 0.000 2.383 100 S HA 0.638 5.108 4.470 0.000 0.000 0.227 100 S C 0.285 174.896 174.600 0.020 0.000 1.261 100 S CA -0.173 58.039 58.200 0.019 0.000 1.262 100 S CB 0.325 63.535 63.200 0.016 0.000 0.992 100 S HN 0.601 nan 8.310 nan 0.000 0.491 101 G N 1.648 110.462 108.800 0.023 0.000 2.539 101 G HA2 0.113 4.073 3.960 0.000 0.000 0.686 101 G HA3 0.113 4.073 3.960 0.000 0.000 0.686 101 G C -3.633 171.292 174.900 0.041 0.000 1.258 101 G CA -1.176 43.940 45.100 0.026 0.000 0.846 101 G HN 0.287 nan 8.290 nan 0.000 0.647 102 P HA 0.468 nan 4.420 nan 0.000 0.271 102 P C -0.240 177.104 177.300 0.074 0.000 1.216 102 P CA -0.032 63.120 63.100 0.086 0.000 0.776 102 P CB 0.630 32.385 31.700 0.092 0.000 0.881 103 R N 1.999 122.579 120.500 0.133 0.000 2.707 103 R HA 0.391 4.732 4.340 0.000 0.000 0.272 103 R C -0.445 175.814 176.300 -0.068 0.000 1.011 103 R CA -0.919 55.146 56.100 -0.058 0.000 0.893 103 R CB 1.937 32.069 30.300 -0.281 0.000 1.233 103 R HN 0.409 nan 8.270 nan 0.000 0.464 104 R N 2.410 122.789 120.500 -0.202 0.000 2.248 104 R HA 0.241 4.581 4.340 0.000 0.000 0.337 104 R C -0.674 175.480 176.300 -0.243 0.000 1.106 104 R CA -0.076 55.964 56.100 -0.100 0.000 0.959 104 R CB 0.105 30.364 30.300 -0.069 0.000 1.075 104 R HN 0.484 nan 8.270 nan 0.000 0.480 105 Y N 0.478 120.746 120.300 -0.053 0.000 2.334 105 Y HA 0.258 4.808 4.550 0.000 0.000 0.328 105 Y C 0.835 176.653 175.900 -0.136 0.000 1.130 105 Y CA -0.580 57.446 58.100 -0.123 0.000 1.163 105 Y CB 1.867 40.206 38.460 -0.203 0.000 1.207 105 Y HN 0.259 nan 8.280 nan 0.000 0.471 106 T N 4.936 119.486 114.554 -0.006 0.000 2.963 106 T HA 0.388 4.738 4.350 0.000 0.000 0.328 106 T C -0.691 173.968 174.700 -0.070 0.000 1.048 106 T CA -0.552 61.518 62.100 -0.050 0.000 1.033 106 T CB 0.075 68.911 68.868 -0.054 0.000 1.010 106 T HN 0.300 nan 8.240 nan 0.000 0.469 107 I N 3.301 123.817 120.570 -0.090 0.000 2.304 107 I HA 0.595 4.765 4.170 0.000 0.000 0.291 107 I C 0.512 176.589 176.117 -0.068 0.000 1.018 107 I CA -0.745 60.503 61.300 -0.087 0.000 1.260 107 I CB 0.500 38.437 38.000 -0.105 0.000 1.390 107 I HN 0.589 nan 8.210 nan 0.000 0.475 108 A N 5.722 128.514 122.820 -0.047 0.000 2.330 108 A HA 0.897 5.217 4.320 0.000 0.000 0.327 108 A C -0.362 177.214 177.584 -0.013 0.000 1.155 108 A CA -0.549 51.465 52.037 -0.038 0.000 0.803 108 A CB 1.476 20.456 19.000 -0.033 0.000 1.208 108 A HN 0.812 nan 8.150 nan 0.000 0.477 109 A N 1.877 124.686 122.820 -0.018 0.000 2.353 109 A HA 0.630 4.951 4.320 0.000 0.000 0.299 109 A C -1.086 176.505 177.584 0.012 0.000 1.089 109 A CA -0.421 51.628 52.037 0.019 0.000 0.736 109 A CB 0.849 19.849 19.000 0.000 0.000 1.195 109 A HN 1.289 nan 8.150 nan 0.000 0.447 110 L N 3.356 124.614 121.223 0.059 0.000 2.292 110 L HA 0.609 4.949 4.340 0.000 0.000 0.284 110 L C -0.765 176.178 176.870 0.121 0.000 1.065 110 L CA -0.136 54.741 54.840 0.061 0.000 0.806 110 L CB 0.767 42.864 42.059 0.063 0.000 1.175 110 L HN 0.620 nan 8.230 nan 0.000 0.431 111 L N 4.388 125.677 121.223 0.109 0.000 2.322 111 L HA 0.660 5.000 4.340 0.000 0.000 0.279 111 L C -0.146 176.988 176.870 0.440 0.000 1.036 111 L CA -0.436 54.542 54.840 0.230 0.000 0.807 111 L CB 1.594 43.663 42.059 0.017 0.000 1.226 111 L HN 0.613 nan 8.230 nan 0.000 0.433 112 S N 1.886 117.930 115.700 0.573 0.000 2.592 112 S HA 0.284 4.754 4.470 0.000 0.000 0.275 112 S C -2.052 172.673 174.600 0.207 0.000 1.169 112 S CA -0.659 57.819 58.200 0.465 0.000 0.958 112 S CB 2.359 65.707 63.200 0.248 0.000 1.095 112 S HN 0.340 nan 8.310 nan 0.000 0.471 113 P HA -0.170 nan 4.420 nan 0.000 0.222 113 P C 0.134 177.345 177.300 -0.148 0.000 1.155 113 P CA 1.804 64.396 63.100 -0.846 0.000 0.890 113 P CB 0.035 31.293 31.700 -0.737 0.000 0.790 114 Y N -2.577 117.699 120.300 -0.040 0.000 2.682 114 Y HA 0.478 5.028 4.550 0.000 0.000 0.251 114 Y C 0.600 176.598 175.900 0.164 0.000 1.172 114 Y CA -0.133 58.032 58.100 0.107 0.000 1.186 114 Y CB 0.775 39.220 38.460 -0.025 0.000 1.216 114 Y HN -0.177 nan 8.280 nan 0.000 0.540 115 S N 0.309 116.170 115.700 0.268 0.000 2.552 115 S HA 0.646 5.116 4.470 0.000 0.000 0.272 115 S C -2.095 172.594 174.600 0.149 0.000 1.150 115 S CA -0.479 57.798 58.200 0.129 0.000 0.849 115 S CB 0.891 64.138 63.200 0.078 0.000 1.113 115 S HN 0.213 nan 8.310 nan 0.000 0.458 116 Y N 0.319 120.579 120.300 -0.067 0.000 2.474 116 Y HA 0.729 5.279 4.550 0.000 0.000 0.326 116 Y C -0.996 174.882 175.900 -0.037 0.000 1.160 116 Y CA -0.740 57.337 58.100 -0.038 0.000 1.056 116 Y CB 0.721 39.142 38.460 -0.065 0.000 1.330 116 Y HN 0.662 nan 8.280 nan 0.000 0.447 117 S N 1.892 117.622 115.700 0.050 0.000 2.566 117 S HA 0.845 5.315 4.470 0.000 0.000 0.298 117 S C -0.896 173.760 174.600 0.093 0.000 1.083 117 S CA -0.718 57.467 58.200 -0.025 0.000 0.978 117 S CB 2.169 65.353 63.200 -0.026 0.000 1.073 117 S HN 1.019 nan 8.310 nan 0.000 0.491 118 T N 0.508 115.099 114.554 0.062 0.000 2.893 118 T HA 0.749 5.099 4.350 0.000 0.000 0.291 118 T C -0.967 173.748 174.700 0.026 0.000 1.028 118 T CA -0.240 61.904 62.100 0.073 0.000 0.995 118 T CB 1.906 70.845 68.868 0.118 0.000 1.051 118 T HN 0.843 nan 8.240 nan 0.000 0.470 119 T N 1.283 115.842 114.554 0.009 0.000 2.864 119 T HA 0.771 5.121 4.350 0.000 0.000 0.299 119 T C -1.808 172.876 174.700 -0.027 0.000 1.166 119 T CA -0.346 61.749 62.100 -0.008 0.000 1.007 119 T CB 1.377 70.238 68.868 -0.011 0.000 1.219 119 T HN 0.942 nan 8.240 nan 0.000 0.506 120 A N 2.184 124.983 122.820 -0.035 0.000 2.353 120 A HA 0.714 5.034 4.320 0.000 0.000 0.299 120 A C -1.031 176.520 177.584 -0.055 0.000 1.089 120 A CA -0.481 51.524 52.037 -0.053 0.000 0.736 120 A CB 1.357 20.321 19.000 -0.061 0.000 1.195 120 A HN 0.667 nan 8.150 nan 0.000 0.447 121 V N 3.371 123.247 119.914 -0.064 0.000 2.333 121 V HA 0.516 4.636 4.120 0.000 0.000 0.274 121 V C -0.219 175.806 176.094 -0.116 0.000 1.028 121 V CA -0.234 62.022 62.300 -0.074 0.000 0.851 121 V CB 1.052 32.838 31.823 -0.062 0.000 1.000 121 V HN 0.848 nan 8.190 nan 0.000 0.456 122 V N 5.403 125.228 119.914 -0.148 0.000 2.789 122 V HA 0.875 4.995 4.120 0.000 0.000 0.311 122 V C -0.445 175.526 176.094 -0.205 0.000 1.073 122 V CA 0.130 62.274 62.300 -0.260 0.000 0.921 122 V CB 2.864 34.460 31.823 -0.378 0.000 1.009 122 V HN 0.909 nan 8.190 nan 0.000 0.426 123 T N 5.489 119.913 114.554 -0.217 0.000 2.932 123 T HA 0.380 4.730 4.350 0.000 0.000 0.318 123 T C -0.554 174.065 174.700 -0.134 0.000 1.265 123 T CA -0.519 61.495 62.100 -0.144 0.000 1.036 123 T CB 1.543 70.352 68.868 -0.099 0.000 1.209 123 T HN 0.932 nan 8.240 nan 0.000 0.484 124 N N 0.000 118.642 118.700 -0.097 0.000 1.763 124 N HA 0.000 4.740 4.740 0.000 0.000 0.220 124 N CA 0.000 53.007 53.050 -0.072 0.000 0.885 124 N CB 0.000 38.454 38.487 -0.054 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667