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 1kvo_1_F DATA FIRST_RESID 1 DATA SEQUENCE NLVNFHRMIK LTTGKEAALS YGFYGcHcGV GGRGSPKDAT DRccVTHDcc DATA SEQUENCE YKRLEKRGcG TKFLSYKFSN SGSRITcAKQ DScRSQLcEc DKAAATcFAR DATA SEQUENCE NKTTYNKKYQ YYSNKHcRGS TPRc 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.581 175.510 0.119 0.000 1.280 1 N CA 0.000 53.070 53.050 0.033 0.000 0.885 1 N CB 0.000 38.445 38.487 -0.070 0.000 1.341 2 L N 0.238 121.524 121.223 0.106 0.000 2.265 2 L HA 0.086 4.426 4.340 -0.000 0.000 0.215 2 L C 1.951 178.923 176.870 0.170 0.000 1.117 2 L CA 0.943 55.904 54.840 0.203 0.000 0.782 2 L CB -0.922 41.207 42.059 0.117 0.000 0.914 2 L HN 0.630 nan 8.230 nan 0.000 0.441 3 V N -0.289 119.662 119.914 0.062 0.000 2.283 3 V HA -0.233 3.887 4.120 -0.000 0.000 0.243 3 V C 2.287 178.478 176.094 0.161 0.000 1.039 3 V CA 1.472 63.810 62.300 0.065 0.000 1.016 3 V CB -0.570 31.247 31.823 -0.010 0.000 0.650 3 V HN 0.455 nan 8.190 nan 0.000 0.449 4 N N 0.204 118.972 118.700 0.113 0.000 2.036 4 N HA -0.211 4.529 4.740 -0.000 0.000 0.195 4 N C 1.782 177.498 175.510 0.344 0.000 1.037 4 N CA 1.717 54.893 53.050 0.209 0.000 0.855 4 N CB -0.718 37.618 38.487 -0.252 0.000 1.033 4 N HN 0.400 nan 8.380 nan 0.000 0.423 5 F N 2.449 122.485 119.950 0.143 0.000 2.091 5 F HA -0.221 4.306 4.527 -0.000 0.000 0.299 5 F C 2.549 178.414 175.800 0.109 0.000 1.103 5 F CA 1.487 59.565 58.000 0.128 0.000 1.228 5 F CB -1.055 38.045 39.000 0.166 0.000 0.984 5 F HN 0.271 nan 8.300 nan 0.000 0.477 6 H N 0.498 119.607 119.070 0.066 0.000 2.352 6 H HA -0.122 4.434 4.556 -0.000 0.000 0.299 6 H C 2.515 177.858 175.328 0.024 0.000 1.097 6 H CA 1.774 57.796 56.048 -0.044 0.000 1.311 6 H CB 0.027 29.789 29.762 0.000 0.000 1.377 6 H HN 0.214 nan 8.280 nan 0.000 0.504 7 R N -0.121 120.512 120.500 0.222 0.000 2.075 7 R HA -0.118 4.222 4.340 -0.000 0.000 0.232 7 R C 2.608 179.021 176.300 0.188 0.000 1.126 7 R CA 1.074 57.306 56.100 0.220 0.000 0.963 7 R CB -0.327 30.172 30.300 0.331 0.000 0.858 7 R HN 0.375 nan 8.270 nan 0.000 0.435 8 M N 0.578 120.294 119.600 0.192 0.000 2.080 8 M HA -0.187 4.293 4.480 -0.000 0.000 0.260 8 M C 2.084 178.378 176.300 -0.010 0.000 1.068 8 M CA 1.752 57.084 55.300 0.053 0.000 1.109 8 M CB -0.086 32.433 32.600 -0.135 0.000 1.342 8 M HN 0.076 nan 8.290 nan 0.000 0.405 9 I N -0.047 120.461 120.570 -0.103 0.000 2.286 9 I HA -0.306 3.864 4.170 -0.000 0.000 0.248 9 I C 2.341 178.398 176.117 -0.099 0.000 1.115 9 I CA 1.122 62.333 61.300 -0.147 0.000 1.392 9 I CB -0.523 37.286 38.000 -0.319 0.000 1.065 9 I HN 0.281 nan 8.210 nan 0.000 0.418 10 K N 1.661 121.990 120.400 -0.118 0.000 2.057 10 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 10 K C 1.965 178.555 176.600 -0.016 0.000 1.049 10 K CA 1.523 57.763 56.287 -0.079 0.000 0.931 10 K CB -0.352 32.108 32.500 -0.067 0.000 0.714 10 K HN 0.213 nan 8.250 nan 0.000 0.440 11 L N 0.314 121.550 121.223 0.022 0.000 2.083 11 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 11 L C 2.398 179.284 176.870 0.028 0.000 1.083 11 L CA 1.821 56.689 54.840 0.046 0.000 0.752 11 L CB -0.771 41.351 42.059 0.104 0.000 0.899 11 L HN 0.471 nan 8.230 nan 0.000 0.433 12 T N -5.334 109.229 114.554 0.014 0.000 2.983 12 T HA -0.076 4.274 4.350 -0.000 0.000 0.250 12 T C 1.713 176.417 174.700 0.007 0.000 1.037 12 T CA 1.057 63.162 62.100 0.009 0.000 1.142 12 T CB -0.354 68.512 68.868 -0.002 0.000 0.876 12 T HN 0.366 nan 8.240 nan 0.000 0.455 13 T N -2.505 112.052 114.554 0.005 0.000 2.990 13 T HA 0.469 4.819 4.350 -0.000 0.000 0.250 13 T C 1.973 176.657 174.700 -0.025 0.000 1.041 13 T CA 0.755 62.860 62.100 0.008 0.000 1.010 13 T CB -0.282 68.621 68.868 0.058 0.000 1.003 13 T HN 0.951 nan 8.240 nan 0.000 0.499 14 G N 1.809 110.592 108.800 -0.029 0.000 2.168 14 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.263 14 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.263 14 G C -0.027 174.832 174.900 -0.068 0.000 0.977 14 G CA 0.525 45.600 45.100 -0.041 0.000 0.659 14 G HN 0.682 nan 8.290 nan 0.000 0.533 15 K N 0.193 120.544 120.400 -0.080 0.000 2.098 15 K HA 0.442 4.762 4.320 -0.000 0.000 0.258 15 K C -0.135 176.390 176.600 -0.125 0.000 0.973 15 K CA -0.784 55.426 56.287 -0.127 0.000 0.898 15 K CB 1.295 33.672 32.500 -0.206 0.000 1.057 15 K HN 0.085 nan 8.250 nan 0.000 0.447 16 E N 1.947 122.078 120.200 -0.115 0.000 2.052 16 E HA 0.078 4.428 4.350 -0.000 0.000 0.283 16 E C 0.358 176.915 176.600 -0.072 0.000 1.071 16 E CA -0.088 56.269 56.400 -0.071 0.000 0.851 16 E CB 1.260 30.982 29.700 0.037 0.000 1.066 16 E HN 0.742 nan 8.360 nan 0.000 0.396 17 A N 5.387 128.093 122.820 -0.189 0.000 1.873 17 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 17 A C 2.133 179.779 177.584 0.103 0.000 1.193 17 A CA 2.173 54.188 52.037 -0.036 0.000 0.629 17 A CB -0.728 18.112 19.000 -0.267 0.000 0.826 17 A HN 0.736 nan 8.150 nan 0.000 0.447 18 A N -1.115 121.854 122.820 0.249 0.000 1.903 18 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 18 A C 2.054 179.762 177.584 0.206 0.000 1.191 18 A CA 2.075 54.226 52.037 0.190 0.000 0.638 18 A CB -0.541 18.570 19.000 0.186 0.000 0.823 18 A HN 0.459 nan 8.150 nan 0.000 0.451 19 L N -0.854 120.495 121.223 0.210 0.000 2.307 19 L HA 0.092 4.432 4.340 -0.000 0.000 0.211 19 L C 2.484 179.408 176.870 0.090 0.000 1.099 19 L CA 1.822 56.821 54.840 0.264 0.000 0.816 19 L CB -0.286 41.914 42.059 0.235 0.000 0.952 19 L HN 0.304 nan 8.230 nan 0.000 0.455 20 S N -2.020 113.621 115.700 -0.098 0.000 2.458 20 S HA 0.033 4.503 4.470 -0.000 0.000 0.223 20 S C 1.245 175.528 174.600 -0.528 0.000 1.019 20 S CA 0.546 58.525 58.200 -0.367 0.000 0.937 20 S CB 0.038 62.808 63.200 -0.716 0.000 0.788 20 S HN 0.383 nan 8.310 nan 0.000 0.511 21 Y N 0.254 120.505 120.300 -0.082 0.000 2.512 21 Y HA 0.344 4.894 4.550 -0.000 0.000 0.268 21 Y C 2.401 178.252 175.900 -0.083 0.000 1.102 21 Y CA -0.348 57.646 58.100 -0.177 0.000 1.261 21 Y CB -0.867 37.275 38.460 -0.531 0.000 1.250 21 Y HN 0.230 nan 8.280 nan 0.000 0.506 22 G N 0.226 109.032 108.800 0.009 0.000 2.562 22 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.223 22 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.223 22 G C 0.917 175.430 174.900 -0.645 0.000 1.102 22 G CA 1.635 46.539 45.100 -0.326 0.000 0.742 22 G HN 0.428 nan 8.290 nan 0.000 0.587 23 F N -2.953 117.123 119.950 0.209 0.000 2.856 23 F HA 0.366 4.893 4.527 -0.000 0.000 0.338 23 F C 0.462 176.382 175.800 0.200 0.000 1.100 23 F CA -1.720 56.407 58.000 0.213 0.000 1.150 23 F CB -0.060 39.109 39.000 0.282 0.000 1.101 23 F HN -0.030 nan 8.300 nan 0.000 0.548 24 Y N 2.555 122.956 120.300 0.169 0.000 2.895 24 Y HA 0.277 4.827 4.550 -0.000 0.000 0.334 24 Y C 1.331 177.301 175.900 0.117 0.000 1.261 24 Y CA 1.259 59.412 58.100 0.088 0.000 1.560 24 Y CB -0.136 38.329 38.460 0.008 0.000 1.253 24 Y HN 0.399 nan 8.280 nan 0.000 0.582 25 G N 3.174 111.845 108.800 -0.214 0.000 2.596 25 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.295 25 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.295 25 G C 0.759 175.718 174.900 0.099 0.000 1.240 25 G CA 0.201 45.194 45.100 -0.179 0.000 0.985 25 G HN 0.911 nan 8.290 nan 0.000 0.555 26 c N -0.440 118.205 118.600 0.074 0.000 3.230 26 c HA 0.470 5.040 4.570 -0.000 0.000 0.300 26 c C 1.543 175.506 174.090 -0.211 0.000 1.292 26 c CA 0.806 57.140 56.329 0.008 0.000 1.707 26 c CB -0.824 41.669 42.510 -0.028 0.000 2.181 26 c HN 0.635 nan 8.230 nan 0.000 0.655 27 H N -2.100 117.039 119.070 0.115 0.000 3.457 27 H HA 0.161 4.717 4.556 -0.000 0.000 0.255 27 H C 0.365 175.779 175.328 0.143 0.000 1.082 27 H CA 0.068 56.185 56.048 0.115 0.000 1.189 27 H CB 0.274 30.091 29.762 0.091 0.000 1.511 27 H HN 0.298 nan 8.280 nan 0.000 0.527 28 c N 2.807 121.577 118.600 0.283 0.000 2.555 28 c HA 0.551 5.121 4.570 -0.000 0.000 0.385 28 c C 1.356 175.535 174.090 0.149 0.000 1.296 28 c CA 0.428 56.904 56.329 0.244 0.000 1.757 28 c CB -0.591 42.092 42.510 0.288 0.000 2.445 28 c HN 0.829 nan 8.230 nan 0.000 0.571 29 G N 2.126 110.991 108.800 0.109 0.000 2.525 29 G HA2 0.086 4.046 3.960 -0.000 0.000 0.685 29 G HA3 0.086 4.046 3.960 -0.000 0.000 0.685 29 G C -0.532 174.411 174.900 0.073 0.000 1.290 29 G CA -0.379 44.728 45.100 0.013 0.000 0.915 29 G HN 1.573 nan 8.290 nan 0.000 0.548 30 V N 1.590 121.539 119.914 0.058 0.000 2.583 30 V HA 0.431 4.551 4.120 -0.000 0.000 0.302 30 V C 1.509 177.657 176.094 0.089 0.000 1.033 30 V CA 2.558 64.913 62.300 0.093 0.000 1.194 30 V CB 0.088 31.969 31.823 0.097 0.000 0.879 30 V HN 2.950 nan 8.190 nan 0.000 0.482 31 G N 3.814 112.670 108.800 0.093 0.000 2.741 31 G HA2 0.400 4.360 3.960 -0.000 0.000 0.222 31 G HA3 0.400 4.360 3.960 -0.000 0.000 0.222 31 G C 0.132 175.068 174.900 0.061 0.000 1.364 31 G CA -0.462 44.681 45.100 0.072 0.000 0.866 31 G HN 2.599 nan 8.290 nan 0.000 0.555 32 G N -1.047 107.753 108.800 -0.000 0.000 2.633 32 G HA2 0.918 4.878 3.960 -0.000 0.000 0.299 32 G HA3 0.918 4.878 3.960 -0.000 0.000 0.299 32 G C -0.861 173.890 174.900 -0.248 0.000 1.501 32 G CA 0.495 45.483 45.100 -0.186 0.000 0.887 32 G HN 1.969 nan 8.290 nan 0.000 0.561 33 R N 0.447 120.631 120.500 -0.527 0.000 2.664 33 R HA 0.790 5.130 4.340 -0.000 0.000 0.266 33 R C 0.470 176.680 176.300 -0.150 0.000 1.046 33 R CA 0.096 56.077 56.100 -0.198 0.000 0.885 33 R CB 1.260 31.511 30.300 -0.083 0.000 1.254 33 R HN 2.544 nan 8.270 nan 0.000 0.465 34 G N 1.139 109.959 108.800 0.033 0.000 2.698 34 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.233 34 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.233 34 G C -0.862 174.164 174.900 0.210 0.000 1.352 34 G CA -0.206 44.948 45.100 0.090 0.000 0.879 34 G HN 0.745 nan 8.290 nan 0.000 0.567 35 S N 2.868 118.654 115.700 0.144 0.000 2.562 35 S HA 0.609 5.079 4.470 -0.000 0.000 0.275 35 S C -1.966 172.705 174.600 0.119 0.000 1.281 35 S CA -0.433 57.840 58.200 0.122 0.000 1.045 35 S CB 1.742 64.970 63.200 0.046 0.000 0.962 35 S HN 0.735 nan 8.310 nan 0.000 0.503 36 P HA 0.092 nan 4.420 nan 0.000 0.266 36 P C 0.298 177.543 177.300 -0.092 0.000 1.215 36 P CA -0.288 62.832 63.100 0.034 0.000 0.763 36 P CB 0.553 32.219 31.700 -0.057 0.000 0.806 37 K N 2.028 122.281 120.400 -0.246 0.000 2.152 37 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 37 K C 0.930 177.280 176.600 -0.417 0.000 1.048 37 K CA 1.607 57.566 56.287 -0.546 0.000 0.933 37 K CB -0.321 31.414 32.500 -1.275 0.000 0.721 37 K HN 0.700 nan 8.250 nan 0.000 0.447 38 D N -3.726 116.547 120.400 -0.213 0.000 2.865 38 D HA 0.201 4.841 4.640 -0.000 0.000 0.343 38 D C 0.645 176.969 176.300 0.039 0.000 1.372 38 D CA 0.045 54.022 54.000 -0.038 0.000 0.862 38 D CB 0.037 40.878 40.800 0.068 0.000 1.425 38 D HN -0.155 nan 8.370 nan 0.000 0.501 39 A N -0.058 122.805 122.820 0.072 0.000 1.892 39 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 39 A C 1.981 179.623 177.584 0.097 0.000 1.188 39 A CA 3.142 55.221 52.037 0.071 0.000 0.631 39 A CB -1.502 17.544 19.000 0.077 0.000 0.822 39 A HN 0.636 nan 8.150 nan 0.000 0.447 40 T N -0.475 114.162 114.554 0.138 0.000 2.788 40 T HA -0.124 4.226 4.350 -0.000 0.000 0.268 40 T C 1.679 176.499 174.700 0.200 0.000 1.044 40 T CA 1.478 63.669 62.100 0.152 0.000 1.139 40 T CB -0.373 68.413 68.868 -0.136 0.000 0.867 40 T HN 0.505 nan 8.240 nan 0.000 0.454 41 D N 0.907 121.438 120.400 0.217 0.000 2.178 41 D HA -0.027 4.613 4.640 -0.000 0.000 0.202 41 D C 2.319 178.678 176.300 0.098 0.000 0.974 41 D CA 0.788 54.913 54.000 0.209 0.000 0.841 41 D CB -0.024 40.850 40.800 0.124 0.000 0.953 41 D HN 0.304 nan 8.370 nan 0.000 0.478 42 R N -0.524 119.999 120.500 0.039 0.000 2.148 42 R HA -0.029 4.311 4.340 -0.000 0.000 0.227 42 R C 2.541 178.824 176.300 -0.027 0.000 1.103 42 R CA 0.797 56.880 56.100 -0.029 0.000 0.983 42 R CB -0.394 29.888 30.300 -0.030 0.000 0.874 42 R HN 0.271 nan 8.270 nan 0.000 0.451 43 c N -0.129 118.476 118.600 0.008 0.000 2.429 43 c HA -0.130 4.440 4.570 -0.000 0.000 0.277 43 c C 2.826 176.888 174.090 -0.046 0.000 1.262 43 c CA 0.279 56.559 56.329 -0.082 0.000 1.733 43 c CB -0.785 41.613 42.510 -0.186 0.000 2.010 43 c HN 0.604 nan 8.230 nan 0.000 0.483 44 c N 0.157 118.815 118.600 0.096 0.000 2.432 44 c HA -0.027 4.543 4.570 -0.000 0.000 0.280 44 c C 2.704 176.844 174.090 0.084 0.000 1.353 44 c CA 0.705 57.129 56.329 0.157 0.000 1.766 44 c CB -1.325 41.347 42.510 0.270 0.000 1.924 44 c HN 0.550 nan 8.230 nan 0.000 0.509 45 V N 0.830 120.726 119.914 -0.031 0.000 2.379 45 V HA -0.174 3.945 4.120 -0.000 0.000 0.245 45 V C 2.489 178.537 176.094 -0.078 0.000 1.044 45 V CA 2.469 64.682 62.300 -0.145 0.000 1.036 45 V CB -1.094 30.543 31.823 -0.309 0.000 0.664 45 V HN 0.569 nan 8.190 nan 0.000 0.453 46 T N -1.275 113.238 114.554 -0.067 0.000 2.777 46 T HA -0.219 4.131 4.350 -0.000 0.000 0.266 46 T C 1.872 176.532 174.700 -0.068 0.000 1.040 46 T CA 1.638 63.697 62.100 -0.069 0.000 1.141 46 T CB -0.404 68.417 68.868 -0.078 0.000 0.868 46 T HN 0.569 nan 8.240 nan 0.000 0.444 47 H N 1.212 120.183 119.070 -0.166 0.000 2.357 47 H HA -0.101 4.455 4.556 -0.000 0.000 0.301 47 H C 1.674 176.847 175.328 -0.258 0.000 1.082 47 H CA 1.567 57.462 56.048 -0.255 0.000 1.342 47 H CB -0.010 29.581 29.762 -0.285 0.000 1.389 47 H HN 0.237 nan 8.280 nan 0.000 0.511 48 D N -0.075 120.249 120.400 -0.127 0.000 2.123 48 D HA -0.145 4.495 4.640 -0.000 0.000 0.196 48 D C 2.468 178.728 176.300 -0.068 0.000 0.992 48 D CA 1.058 55.005 54.000 -0.088 0.000 0.833 48 D CB -0.668 40.158 40.800 0.044 0.000 0.954 48 D HN 0.340 nan 8.370 nan 0.000 0.455 49 c N -0.199 118.362 118.600 -0.066 0.000 2.440 49 c HA -0.086 4.483 4.570 -0.000 0.000 0.278 49 c C 2.999 177.060 174.090 -0.049 0.000 1.295 49 c CA -0.109 56.194 56.329 -0.043 0.000 1.738 49 c CB -0.904 41.579 42.510 -0.045 0.000 1.987 49 c HN 0.482 nan 8.230 nan 0.000 0.492 50 c N -0.323 118.217 118.600 -0.100 0.000 2.429 50 c HA -0.123 4.446 4.570 -0.000 0.000 0.277 50 c C 2.604 176.707 174.090 0.021 0.000 1.262 50 c CA 1.000 57.280 56.329 -0.082 0.000 1.733 50 c CB -1.378 41.030 42.510 -0.170 0.000 2.010 50 c HN 0.652 nan 8.230 nan 0.000 0.483 51 Y N 1.040 121.183 120.300 -0.261 0.000 2.200 51 Y HA -0.067 4.483 4.550 -0.000 0.000 0.290 51 Y C 2.487 178.323 175.900 -0.106 0.000 1.137 51 Y CA 1.361 59.342 58.100 -0.199 0.000 1.163 51 Y CB -0.878 37.456 38.460 -0.210 0.000 0.988 51 Y HN 0.358 nan 8.280 nan 0.000 0.518 52 K N -0.201 120.249 120.400 0.084 0.000 2.044 52 K HA -0.224 4.096 4.320 -0.000 0.000 0.210 52 K C 2.335 178.939 176.600 0.007 0.000 1.049 52 K CA 1.520 57.828 56.287 0.036 0.000 0.927 52 K CB -0.135 32.381 32.500 0.025 0.000 0.713 52 K HN 0.177 nan 8.250 nan 0.000 0.443 53 R N 0.489 120.987 120.500 -0.003 0.000 2.083 53 R HA -0.139 4.200 4.340 -0.000 0.000 0.237 53 R C 2.377 178.660 176.300 -0.028 0.000 1.137 53 R CA 1.491 57.580 56.100 -0.018 0.000 0.951 53 R CB -0.425 29.860 30.300 -0.025 0.000 0.851 53 R HN 0.176 nan 8.270 nan 0.000 0.434 54 L N 0.555 121.754 121.223 -0.040 0.000 1.989 54 L HA -0.224 4.115 4.340 -0.000 0.000 0.211 54 L C 2.394 179.227 176.870 -0.062 0.000 1.071 54 L CA 1.562 56.361 54.840 -0.068 0.000 0.749 54 L CB -0.446 41.537 42.059 -0.128 0.000 0.890 54 L HN 0.272 nan 8.230 nan 0.000 0.431 55 E N 0.023 120.189 120.200 -0.056 0.000 2.097 55 E HA -0.282 4.068 4.350 -0.000 0.000 0.196 55 E C 2.203 178.785 176.600 -0.030 0.000 1.000 55 E CA 1.455 57.829 56.400 -0.044 0.000 0.804 55 E CB -0.032 29.654 29.700 -0.023 0.000 0.740 55 E HN 0.429 nan 8.360 nan 0.000 0.454 56 K N 0.382 120.769 120.400 -0.022 0.000 2.063 56 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 56 K C 2.068 178.655 176.600 -0.021 0.000 1.048 56 K CA 1.172 57.448 56.287 -0.018 0.000 0.928 56 K CB -0.125 32.367 32.500 -0.014 0.000 0.713 56 K HN 0.017 nan 8.250 nan 0.000 0.442 57 R N -0.488 119.997 120.500 -0.026 0.000 2.328 57 R HA -0.030 4.309 4.340 -0.000 0.000 0.207 57 R C 1.099 177.384 176.300 -0.026 0.000 1.056 57 R CA 0.698 56.782 56.100 -0.025 0.000 1.016 57 R CB 0.091 30.373 30.300 -0.029 0.000 0.872 57 R HN 0.482 nan 8.270 nan 0.000 0.471 58 G N 0.152 108.934 108.800 -0.030 0.000 2.157 58 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.239 58 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.239 58 G C 0.272 175.150 174.900 -0.036 0.000 0.982 58 G CA -0.218 44.864 45.100 -0.030 0.000 0.650 58 G HN 0.327 nan 8.290 nan 0.000 0.527 59 c N 1.046 119.619 118.600 -0.046 0.000 2.657 59 c HA 0.643 5.213 4.570 -0.000 0.000 0.404 59 c C 1.638 175.686 174.090 -0.070 0.000 1.291 59 c CA 0.316 56.613 56.329 -0.054 0.000 2.218 59 c CB 0.520 42.990 42.510 -0.068 0.000 2.687 59 c HN 0.845 nan 8.230 nan 0.000 0.634 60 G N 1.003 109.768 108.800 -0.057 0.000 2.507 60 G HA2 0.514 4.473 3.960 -0.000 0.000 0.271 60 G HA3 0.514 4.473 3.960 -0.000 0.000 0.271 60 G C 0.528 175.361 174.900 -0.113 0.000 1.189 60 G CA 0.522 45.590 45.100 -0.054 0.000 0.859 60 G HN 0.896 nan 8.290 nan 0.000 0.542 61 T N -1.568 112.902 114.554 -0.140 0.000 3.413 61 T HA 0.177 4.527 4.350 -0.000 0.000 0.187 61 T C 1.822 176.430 174.700 -0.154 0.000 0.961 61 T CA 0.071 61.954 62.100 -0.363 0.000 1.085 61 T CB -0.103 68.310 68.868 -0.759 0.000 1.345 61 T HN 0.308 nan 8.240 nan 0.000 0.326 62 K N 0.542 120.963 120.400 0.034 0.000 2.103 62 K HA 0.067 4.387 4.320 -0.000 0.000 0.207 62 K C 1.388 178.131 176.600 0.239 0.000 1.048 62 K CA 1.577 58.021 56.287 0.262 0.000 0.930 62 K CB -0.296 32.454 32.500 0.416 0.000 0.716 62 K HN 0.305 nan 8.250 nan 0.000 0.444 63 F N 0.122 120.081 119.950 0.015 0.000 2.727 63 F HA 0.169 4.696 4.527 -0.000 0.000 0.302 63 F C 0.327 176.129 175.800 0.004 0.000 1.097 63 F CA -0.560 57.450 58.000 0.016 0.000 1.330 63 F CB 0.147 39.154 39.000 0.012 0.000 1.084 63 F HN -0.104 nan 8.300 nan 0.000 0.578 64 L N 1.199 122.510 121.223 0.147 0.000 2.260 64 L HA 0.351 4.691 4.340 -0.000 0.000 0.289 64 L C 0.588 177.505 176.870 0.078 0.000 1.057 64 L CA -0.468 54.431 54.840 0.099 0.000 0.811 64 L CB 0.345 42.445 42.059 0.069 0.000 1.184 64 L HN 0.077 nan 8.230 nan 0.000 0.429 65 S N 4.692 120.412 115.700 0.035 0.000 2.580 65 S HA 0.576 5.046 4.470 -0.000 0.000 0.274 65 S C -0.497 174.114 174.600 0.018 0.000 1.329 65 S CA -0.235 57.932 58.200 -0.056 0.000 1.036 65 S CB 0.839 64.013 63.200 -0.044 0.000 0.919 65 S HN 0.610 nan 8.310 nan 0.000 0.515 66 Y N -0.826 119.532 120.300 0.098 0.000 2.677 66 Y HA 0.867 5.417 4.550 -0.000 0.000 0.334 66 Y C -1.440 174.552 175.900 0.154 0.000 1.154 66 Y CA -1.646 56.516 58.100 0.104 0.000 1.070 66 Y CB 0.518 39.033 38.460 0.093 0.000 1.294 66 Y HN 0.531 nan 8.280 nan 0.000 0.475 67 K N 1.552 122.220 120.400 0.446 0.000 2.270 67 K HA 0.654 4.974 4.320 -0.000 0.000 0.255 67 K C -1.493 175.386 176.600 0.464 0.000 0.936 67 K CA -0.356 56.122 56.287 0.318 0.000 0.809 67 K CB 1.673 34.256 32.500 0.138 0.000 1.131 67 K HN 0.672 nan 8.250 nan 0.000 0.427 68 F N -1.402 118.665 119.950 0.196 0.000 2.715 68 F HA 0.815 5.342 4.527 -0.000 0.000 0.318 68 F C -0.669 175.188 175.800 0.096 0.000 1.141 68 F CA -0.984 57.106 58.000 0.151 0.000 0.950 68 F CB 1.325 40.447 39.000 0.203 0.000 1.374 68 F HN 0.467 nan 8.300 nan 0.000 0.477 69 S N 0.461 116.291 115.700 0.216 0.000 2.638 69 S HA 0.777 5.247 4.470 -0.000 0.000 0.274 69 S C -1.953 172.768 174.600 0.202 0.000 1.157 69 S CA -0.752 57.477 58.200 0.049 0.000 0.826 69 S CB 2.229 65.442 63.200 0.021 0.000 1.139 69 S HN 1.346 nan 8.310 nan 0.000 0.474 70 N N -0.507 118.265 118.700 0.120 0.000 2.494 70 N HA 0.462 5.202 4.740 -0.000 0.000 0.270 70 N C -1.961 173.591 175.510 0.071 0.000 1.285 70 N CA -0.701 52.428 53.050 0.131 0.000 0.812 70 N CB 1.775 40.368 38.487 0.177 0.000 1.557 70 N HN 0.548 nan 8.380 nan 0.000 0.487 71 S N 0.129 115.866 115.700 0.061 0.000 2.774 71 S HA 0.693 5.163 4.470 -0.000 0.000 0.297 71 S C 0.699 175.322 174.600 0.039 0.000 1.143 71 S CA 0.122 58.346 58.200 0.040 0.000 1.090 71 S CB 0.618 63.837 63.200 0.032 0.000 1.019 71 S HN 1.181 nan 8.310 nan 0.000 0.482 72 G N 3.496 112.317 108.800 0.035 0.000 2.556 72 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.283 72 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.283 72 G C 1.125 176.050 174.900 0.041 0.000 1.177 72 G CA 0.497 45.615 45.100 0.031 0.000 0.978 72 G HN 1.250 nan 8.290 nan 0.000 0.554 73 S N 0.243 115.963 115.700 0.033 0.000 2.496 73 S HA 0.153 4.623 4.470 -0.000 0.000 0.224 73 S C 1.289 175.913 174.600 0.039 0.000 0.996 73 S CA 1.162 59.382 58.200 0.034 0.000 0.927 73 S CB 0.071 63.282 63.200 0.019 0.000 0.774 73 S HN 0.777 nan 8.310 nan 0.000 0.524 74 R N 2.034 122.557 120.500 0.038 0.000 2.399 74 R HA 0.224 4.564 4.340 -0.000 0.000 0.324 74 R C -0.496 175.845 176.300 0.068 0.000 1.030 74 R CA -0.165 55.958 56.100 0.039 0.000 0.984 74 R CB -0.139 30.180 30.300 0.031 0.000 0.961 74 R HN 0.533 nan 8.270 nan 0.000 0.433 75 I N 1.110 121.721 120.570 0.067 0.000 2.525 75 I HA 0.441 4.611 4.170 -0.000 0.000 0.301 75 I C -0.878 175.296 176.117 0.094 0.000 0.992 75 I CA -0.035 61.339 61.300 0.123 0.000 1.162 75 I CB 2.465 40.531 38.000 0.109 0.000 1.332 75 I HN 0.308 nan 8.210 nan 0.000 0.458 76 T N 5.395 120.040 114.554 0.152 0.000 2.841 76 T HA 0.388 4.738 4.350 -0.000 0.000 0.285 76 T C -0.729 174.065 174.700 0.156 0.000 0.991 76 T CA -0.282 61.883 62.100 0.109 0.000 0.966 76 T CB 0.722 69.641 68.868 0.085 0.000 0.962 76 T HN 0.765 nan 8.240 nan 0.000 0.438 77 c N 3.426 122.079 118.600 0.087 0.000 2.514 77 c HA 0.723 5.293 4.570 -0.000 0.000 0.392 77 c C 1.456 175.599 174.090 0.088 0.000 1.294 77 c CA -0.745 55.640 56.329 0.093 0.000 1.957 77 c CB -0.806 41.689 42.510 -0.026 0.000 2.541 77 c HN 1.039 nan 8.230 nan 0.000 0.569 78 A N 3.589 126.482 122.820 0.123 0.000 2.366 78 A HA 0.298 4.618 4.320 -0.000 0.000 0.249 78 A C 0.369 177.986 177.584 0.056 0.000 1.084 78 A CA -0.156 51.931 52.037 0.084 0.000 0.794 78 A CB 0.252 19.307 19.000 0.092 0.000 1.034 78 A HN 0.873 nan 8.150 nan 0.000 0.491 79 K N 1.138 121.561 120.400 0.039 0.000 2.383 79 K HA 0.165 4.485 4.320 -0.000 0.000 0.286 79 K C -0.146 176.474 176.600 0.033 0.000 1.051 79 K CA 0.329 56.632 56.287 0.026 0.000 0.974 79 K CB 0.045 32.557 32.500 0.019 0.000 0.968 79 K HN 0.874 nan 8.250 nan 0.000 0.475 80 Q N 1.666 121.483 119.800 0.029 0.000 2.685 80 Q HA 0.173 4.513 4.340 -0.000 0.000 0.301 80 Q C -1.267 174.745 176.000 0.021 0.000 0.924 80 Q CA -1.137 54.687 55.803 0.035 0.000 0.755 80 Q CB 0.468 29.243 28.738 0.061 0.000 1.470 80 Q HN 0.664 nan 8.270 nan 0.000 0.434 81 D N 0.216 120.629 120.400 0.022 0.000 2.390 81 D HA -0.042 4.598 4.640 -0.000 0.000 0.236 81 D C 0.907 177.207 176.300 0.001 0.000 1.189 81 D CA 0.371 54.377 54.000 0.011 0.000 0.887 81 D CB 0.735 41.542 40.800 0.013 0.000 1.198 81 D HN 0.590 nan 8.370 nan 0.000 0.444 82 S N 1.088 116.784 115.700 -0.007 0.000 2.393 82 S HA -0.340 4.130 4.470 -0.000 0.000 0.235 82 S C 1.807 176.392 174.600 -0.026 0.000 1.061 82 S CA 1.688 59.878 58.200 -0.017 0.000 1.129 82 S CB -0.695 62.495 63.200 -0.017 0.000 1.011 82 S HN 0.727 nan 8.310 nan 0.000 0.436 83 c N 1.102 119.689 118.600 -0.021 0.000 2.436 83 c HA 0.033 4.603 4.570 -0.000 0.000 0.277 83 c C 2.853 176.924 174.090 -0.031 0.000 1.241 83 c CA 1.018 57.328 56.329 -0.031 0.000 1.721 83 c CB -1.522 40.974 42.510 -0.023 0.000 2.043 83 c HN 0.629 nan 8.230 nan 0.000 0.472 84 R N 0.709 121.211 120.500 0.004 0.000 2.120 84 R HA -0.105 4.235 4.340 -0.000 0.000 0.234 84 R C 2.317 178.592 176.300 -0.041 0.000 1.123 84 R CA 1.559 57.682 56.100 0.038 0.000 0.975 84 R CB -0.282 30.082 30.300 0.108 0.000 0.866 84 R HN 0.505 nan 8.270 nan 0.000 0.446 85 S N 0.515 116.187 115.700 -0.046 0.000 2.371 85 S HA -0.161 4.309 4.470 -0.000 0.000 0.224 85 S C 1.836 176.362 174.600 -0.123 0.000 1.029 85 S CA 0.874 59.028 58.200 -0.077 0.000 0.978 85 S CB -0.048 63.127 63.200 -0.042 0.000 0.833 85 S HN 0.368 nan 8.310 nan 0.000 0.466 86 Q N 0.372 120.111 119.800 -0.101 0.000 2.172 86 Q HA -0.027 4.313 4.340 -0.000 0.000 0.200 86 Q C 2.163 178.080 176.000 -0.138 0.000 0.964 86 Q CA 0.794 56.535 55.803 -0.104 0.000 0.855 86 Q CB -0.127 28.566 28.738 -0.075 0.000 0.918 86 Q HN 0.448 nan 8.270 nan 0.000 0.444 87 L N 0.133 121.261 121.223 -0.160 0.000 2.056 87 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 87 L C 2.341 179.005 176.870 -0.342 0.000 1.078 87 L CA 1.756 56.489 54.840 -0.178 0.000 0.749 87 L CB -0.978 41.011 42.059 -0.117 0.000 0.901 87 L HN 0.398 nan 8.230 nan 0.000 0.433 88 c N 0.101 118.340 118.600 -0.603 0.000 2.432 88 c HA -0.112 4.458 4.570 -0.000 0.000 0.277 88 c C 2.705 176.522 174.090 -0.456 0.000 1.249 88 c CA 0.997 56.760 56.329 -0.944 0.000 1.725 88 c CB -0.911 41.093 42.510 -0.843 0.000 2.028 88 c HN 0.627 nan 8.230 nan 0.000 0.477 89 E N -0.258 119.774 120.200 -0.280 0.000 2.268 89 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 89 E C 2.228 178.733 176.600 -0.158 0.000 0.995 89 E CA 1.188 57.479 56.400 -0.182 0.000 0.836 89 E CB -0.530 29.093 29.700 -0.128 0.000 0.763 89 E HN 0.760 nan 8.360 nan 0.000 0.491 90 c N 1.270 119.779 118.600 -0.152 0.000 2.453 90 c HA -0.108 4.462 4.570 -0.000 0.000 0.277 90 c C 2.197 176.235 174.090 -0.086 0.000 1.262 90 c CA 0.634 56.903 56.329 -0.101 0.000 1.718 90 c CB -0.611 41.865 42.510 -0.056 0.000 2.031 90 c HN 0.393 nan 8.230 nan 0.000 0.480 91 D N 0.459 120.752 120.400 -0.178 0.000 2.149 91 D HA -0.108 4.532 4.640 -0.000 0.000 0.201 91 D C 2.132 178.345 176.300 -0.145 0.000 0.972 91 D CA 0.899 54.697 54.000 -0.336 0.000 0.835 91 D CB -0.494 40.097 40.800 -0.348 0.000 0.966 91 D HN 0.539 nan 8.370 nan 0.000 0.476 92 K N 0.895 121.188 120.400 -0.178 0.000 2.057 92 K HA -0.080 4.240 4.320 -0.000 0.000 0.207 92 K C 1.970 178.490 176.600 -0.134 0.000 1.049 92 K CA 1.218 57.413 56.287 -0.153 0.000 0.931 92 K CB 0.007 32.410 32.500 -0.161 0.000 0.714 92 K HN 0.013 nan 8.250 nan 0.000 0.440 93 A N 1.016 123.754 122.820 -0.137 0.000 1.898 93 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 93 A C 2.312 179.769 177.584 -0.211 0.000 1.181 93 A CA 1.762 53.715 52.037 -0.142 0.000 0.620 93 A CB -0.713 18.217 19.000 -0.117 0.000 0.819 93 A HN 0.491 nan 8.150 nan 0.000 0.442 94 A N -0.138 122.534 122.820 -0.246 0.000 1.873 94 A HA 0.227 4.547 4.320 -0.000 0.000 0.215 94 A C 2.520 179.684 177.584 -0.699 0.000 1.186 94 A CA 1.911 53.639 52.037 -0.516 0.000 0.616 94 A CB -1.081 17.610 19.000 -0.515 0.000 0.823 94 A HN 1.047 nan 8.150 nan 0.000 0.442 95 A N -0.749 121.898 122.820 -0.288 0.000 1.908 95 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 95 A C 2.303 179.787 177.584 -0.166 0.000 1.181 95 A CA 2.488 54.421 52.037 -0.173 0.000 0.627 95 A CB -1.312 17.661 19.000 -0.046 0.000 0.818 95 A HN 0.445 nan 8.150 nan 0.000 0.445 96 T N -1.372 113.085 114.554 -0.162 0.000 2.857 96 T HA -0.157 4.193 4.350 -0.000 0.000 0.266 96 T C 1.942 176.566 174.700 -0.126 0.000 1.048 96 T CA 1.221 63.255 62.100 -0.110 0.000 1.139 96 T CB -0.781 68.032 68.868 -0.092 0.000 0.874 96 T HN 0.621 nan 8.240 nan 0.000 0.455 97 c N 1.044 119.510 118.600 -0.224 0.000 2.413 97 c HA -0.085 4.484 4.570 -0.000 0.000 0.276 97 c C 2.329 176.351 174.090 -0.113 0.000 1.248 97 c CA 0.396 56.600 56.329 -0.207 0.000 1.742 97 c CB -1.738 40.579 42.510 -0.321 0.000 2.017 97 c HN 0.463 nan 8.230 nan 0.000 0.481 98 F N 1.841 121.695 119.950 -0.159 0.000 2.134 98 F HA 0.000 4.527 4.527 -0.000 0.000 0.299 98 F C 2.603 178.356 175.800 -0.080 0.000 1.097 98 F CA 1.256 59.139 58.000 -0.194 0.000 1.264 98 F CB -1.572 37.141 39.000 -0.478 0.000 1.001 98 F HN 0.294 nan 8.300 nan 0.000 0.479 99 A N -0.073 122.807 122.820 0.099 0.000 1.865 99 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 99 A C 2.385 179.997 177.584 0.046 0.000 1.191 99 A CA 1.850 53.921 52.037 0.056 0.000 0.623 99 A CB -0.905 18.105 19.000 0.017 0.000 0.826 99 A HN 0.288 nan 8.150 nan 0.000 0.444 100 R N -0.222 120.293 120.500 0.025 0.000 2.103 100 R HA -0.129 4.211 4.340 -0.000 0.000 0.242 100 R C 0.611 176.938 176.300 0.045 0.000 1.142 100 R CA 1.779 57.891 56.100 0.020 0.000 0.960 100 R CB -0.171 30.127 30.300 -0.003 0.000 0.858 100 R HN 0.551 nan 8.270 nan 0.000 0.439 101 N N 0.152 118.897 118.700 0.076 0.000 2.273 101 N HA 0.018 4.758 4.740 -0.000 0.000 0.231 101 N C 0.284 175.877 175.510 0.138 0.000 1.134 101 N CA 0.031 53.143 53.050 0.103 0.000 0.856 101 N CB 0.689 39.245 38.487 0.117 0.000 1.068 101 N HN 0.224 nan 8.380 nan 0.000 0.510 102 K N 0.548 121.017 120.400 0.115 0.000 2.103 102 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 102 K C 1.941 178.609 176.600 0.112 0.000 1.048 102 K CA 1.729 58.079 56.287 0.106 0.000 0.930 102 K CB -0.110 32.415 32.500 0.042 0.000 0.716 102 K HN 0.303 nan 8.250 nan 0.000 0.444 103 T N -0.940 113.667 114.554 0.088 0.000 2.759 103 T HA -0.158 4.192 4.350 -0.000 0.000 0.269 103 T C 1.960 176.725 174.700 0.108 0.000 1.042 103 T CA 1.850 63.998 62.100 0.080 0.000 1.140 103 T CB -0.690 68.212 68.868 0.057 0.000 0.864 103 T HN 0.317 nan 8.240 nan 0.000 0.455 104 T N -2.194 112.440 114.554 0.132 0.000 3.086 104 T HA 0.214 4.564 4.350 -0.000 0.000 0.250 104 T C 0.343 175.167 174.700 0.205 0.000 1.074 104 T CA -0.822 61.364 62.100 0.143 0.000 0.988 104 T CB -0.878 68.063 68.868 0.122 0.000 0.988 104 T HN 0.456 nan 8.240 nan 0.000 0.530 105 Y N 3.100 123.458 120.300 0.098 0.000 2.717 105 Y HA 0.327 4.877 4.550 -0.000 0.000 0.330 105 Y C -0.048 175.946 175.900 0.157 0.000 1.217 105 Y CA -0.404 57.771 58.100 0.125 0.000 1.506 105 Y CB 0.186 38.651 38.460 0.009 0.000 1.268 105 Y HN 0.138 nan 8.280 nan 0.000 0.561 106 N N 5.160 123.818 118.700 -0.070 0.000 2.399 106 N HA 0.203 4.943 4.740 -0.000 0.000 0.284 106 N C -0.113 175.221 175.510 -0.294 0.000 1.025 106 N CA -0.618 52.350 53.050 -0.136 0.000 0.885 106 N CB 1.428 39.762 38.487 -0.254 0.000 1.339 106 N HN 0.712 nan 8.380 nan 0.000 0.487 107 K N 1.533 121.855 120.400 -0.129 0.000 2.442 107 K HA -0.037 4.282 4.320 -0.000 0.000 0.198 107 K C 0.932 177.424 176.600 -0.179 0.000 1.044 107 K CA 0.679 56.907 56.287 -0.098 0.000 0.948 107 K CB 0.320 32.835 32.500 0.025 0.000 0.762 107 K HN 0.416 nan 8.250 nan 0.000 0.472 108 K N 0.056 120.271 120.400 -0.309 0.000 2.057 108 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 108 K C 1.639 178.104 176.600 -0.225 0.000 1.050 108 K CA 1.435 57.542 56.287 -0.299 0.000 0.935 108 K CB -0.334 31.870 32.500 -0.492 0.000 0.715 108 K HN 0.246 nan 8.250 nan 0.000 0.439 109 Y N 1.670 121.776 120.300 -0.323 0.000 2.490 109 Y HA 0.106 4.656 4.550 -0.000 0.000 0.281 109 Y C 2.449 177.947 175.900 -0.670 0.000 1.174 109 Y CA -0.326 57.443 58.100 -0.551 0.000 1.295 109 Y CB -0.616 37.217 38.460 -1.045 0.000 1.062 109 Y HN 0.193 nan 8.280 nan 0.000 0.522 110 Q N -0.038 119.541 119.800 -0.369 0.000 2.014 110 Q HA -0.228 4.112 4.340 -0.000 0.000 0.207 110 Q C 0.152 175.947 176.000 -0.342 0.000 0.993 110 Q CA 1.942 57.536 55.803 -0.348 0.000 0.850 110 Q CB -0.174 28.324 28.738 -0.399 0.000 0.916 110 Q HN 0.507 nan 8.270 nan 0.000 0.417 111 Y N -0.600 119.758 120.300 0.097 0.000 2.833 111 Y HA 0.193 4.743 4.550 -0.000 0.000 0.339 111 Y C -1.052 174.915 175.900 0.113 0.000 1.032 111 Y CA -0.981 57.176 58.100 0.095 0.000 1.450 111 Y CB -0.248 38.200 38.460 -0.019 0.000 1.296 111 Y HN 0.135 nan 8.280 nan 0.000 0.535 112 Y N 1.306 121.666 120.300 0.100 0.000 2.650 112 Y HA 0.075 4.625 4.550 -0.000 0.000 0.331 112 Y C 0.941 176.921 175.900 0.134 0.000 1.165 112 Y CA -0.090 58.078 58.100 0.114 0.000 1.473 112 Y CB 0.483 38.970 38.460 0.045 0.000 1.224 112 Y HN 0.142 nan 8.280 nan 0.000 0.533 113 S N 4.662 120.232 115.700 -0.216 0.000 2.505 113 S HA 0.058 4.528 4.470 -0.000 0.000 0.276 113 S C 0.830 175.256 174.600 -0.290 0.000 1.274 113 S CA -0.762 57.304 58.200 -0.223 0.000 1.053 113 S CB 0.195 63.189 63.200 -0.345 0.000 0.919 113 S HN 0.804 nan 8.310 nan 0.000 0.490 114 N N 3.820 122.465 118.700 -0.092 0.000 2.626 114 N HA 0.009 4.749 4.740 -0.000 0.000 0.193 114 N C 1.741 177.175 175.510 -0.125 0.000 1.213 114 N CA 0.885 53.912 53.050 -0.039 0.000 0.914 114 N CB -0.255 38.229 38.487 -0.004 0.000 0.994 114 N HN 0.769 nan 8.380 nan 0.000 0.447 115 K N -0.110 120.105 120.400 -0.309 0.000 2.155 115 K HA -0.025 4.295 4.320 -0.000 0.000 0.203 115 K C 1.368 177.806 176.600 -0.270 0.000 1.052 115 K CA 1.155 57.248 56.287 -0.324 0.000 0.948 115 K CB -1.025 31.197 32.500 -0.462 0.000 0.728 115 K HN 0.575 nan 8.250 nan 0.000 0.448 116 H N -1.004 118.001 119.070 -0.108 0.000 2.539 116 H HA 0.213 4.769 4.556 -0.000 0.000 0.267 116 H C 0.028 175.436 175.328 0.134 0.000 0.982 116 H CA -0.559 55.465 56.048 -0.039 0.000 1.146 116 H CB -0.258 29.376 29.762 -0.213 0.000 1.382 116 H HN 0.349 nan 8.280 nan 0.000 0.577 117 c N 2.462 121.179 118.600 0.195 0.000 2.555 117 c HA 0.624 5.193 4.570 -0.000 0.000 0.385 117 c C 1.091 175.244 174.090 0.104 0.000 1.296 117 c CA -0.563 55.872 56.329 0.176 0.000 1.757 117 c CB -1.273 41.298 42.510 0.101 0.000 2.445 117 c HN 0.675 nan 8.230 nan 0.000 0.571 118 R N 2.013 122.575 120.500 0.104 0.000 2.686 118 R HA 0.906 5.246 4.340 -0.000 0.000 0.286 118 R C 0.228 176.565 176.300 0.061 0.000 0.969 118 R CA 0.382 56.526 56.100 0.074 0.000 0.898 118 R CB 1.008 31.353 30.300 0.076 0.000 1.183 118 R HN 2.267 nan 8.270 nan 0.000 0.456 119 G N 0.110 108.941 108.800 0.051 0.000 2.422 119 G HA2 0.249 4.209 3.960 -0.000 0.000 0.607 119 G HA3 0.249 4.209 3.960 -0.000 0.000 0.607 119 G C -0.125 174.804 174.900 0.049 0.000 1.270 119 G CA -0.158 44.970 45.100 0.046 0.000 0.992 119 G HN 1.973 nan 8.290 nan 0.000 0.499 120 S N -0.356 115.370 115.700 0.044 0.000 2.498 120 S HA 0.512 4.981 4.470 -0.000 0.000 0.281 120 S C 0.427 175.066 174.600 0.065 0.000 1.265 120 S CA 0.564 58.791 58.200 0.044 0.000 1.071 120 S CB 1.061 64.279 63.200 0.030 0.000 0.894 120 S HN 1.161 nan 8.310 nan 0.000 0.491 121 T N 6.198 120.800 114.554 0.080 0.000 2.761 121 T HA 0.311 4.661 4.350 -0.000 0.000 0.296 121 T C -2.097 172.645 174.700 0.070 0.000 0.934 121 T CA -0.965 61.213 62.100 0.129 0.000 1.091 121 T CB 0.249 69.207 68.868 0.150 0.000 0.896 121 T HN 0.574 nan 8.240 nan 0.000 0.515 122 P HA 0.255 nan 4.420 nan 0.000 0.264 122 P C 0.144 177.435 177.300 -0.016 0.000 1.229 122 P CA -0.229 62.858 63.100 -0.022 0.000 0.780 122 P CB 0.115 31.767 31.700 -0.081 0.000 0.808 123 R N 2.822 123.321 120.500 -0.002 0.000 2.582 123 R HA 0.300 4.639 4.340 -0.000 0.000 0.271 123 R C 0.699 176.991 176.300 -0.013 0.000 1.078 123 R CA -0.289 55.812 56.100 0.001 0.000 1.127 123 R CB -0.681 29.623 30.300 0.007 0.000 1.038 123 R HN 0.657 nan 8.270 nan 0.000 0.500 124 c N 0.000 118.594 118.600 -0.011 0.000 2.653 124 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 124 c CA 0.000 56.318 56.329 -0.019 0.000 1.963 124 c CB 0.000 42.501 42.510 -0.015 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568