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 3huw_1_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTVAGKK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.609 177.584 0.042 0.000 1.274 2 A CA 0.000 52.059 52.037 0.037 0.000 0.836 2 A CB 0.000 19.026 19.000 0.043 0.000 0.831 3 R N 0.663 121.185 120.500 0.037 0.000 2.316 3 R HA 0.587 4.927 4.340 -0.000 0.000 0.314 3 R C -0.045 176.282 176.300 0.044 0.000 1.069 3 R CA 0.137 56.261 56.100 0.039 0.000 0.959 3 R CB 0.527 30.846 30.300 0.031 0.000 0.987 3 R HN 0.519 nan 8.270 nan 0.000 0.446 4 I N 1.283 121.885 120.570 0.054 0.000 4.771 4 I HA 0.300 4.470 4.170 -0.000 0.000 0.197 4 I C 0.540 176.694 176.117 0.061 0.000 1.440 4 I CA -1.195 60.142 61.300 0.061 0.000 1.385 4 I CB 0.035 38.078 38.000 0.073 0.000 1.556 4 I HN 0.492 nan 8.210 nan 0.000 0.583 5 A N 1.390 124.254 122.820 0.073 0.000 2.500 5 A HA 0.414 4.734 4.320 -0.000 0.000 0.285 5 A C 0.818 178.441 177.584 0.065 0.000 1.183 5 A CA 0.594 52.673 52.037 0.071 0.000 0.851 5 A CB -1.581 17.471 19.000 0.086 0.000 1.091 5 A HN 1.190 nan 8.150 nan 0.000 0.521 6 G N 1.586 110.418 108.800 0.053 0.000 2.255 6 G HA2 0.046 4.006 3.960 -0.000 0.000 0.239 6 G HA3 0.046 4.006 3.960 -0.000 0.000 0.239 6 G C 0.744 175.669 174.900 0.041 0.000 1.083 6 G CA 0.248 45.376 45.100 0.047 0.000 0.826 6 G HN 2.473 nan 8.290 nan 0.000 0.493 7 V N -4.422 115.516 119.914 0.039 0.000 2.055 7 V HA -0.343 3.777 4.120 -0.000 0.000 0.094 7 V C 0.782 176.898 176.094 0.036 0.000 0.455 7 V CA 2.374 64.695 62.300 0.034 0.000 1.372 7 V CB -2.171 29.667 31.823 0.025 0.000 1.621 7 V HN 1.094 nan 8.190 nan 0.000 0.901 8 E N 0.973 121.200 120.200 0.046 0.000 2.292 8 E HA 0.514 4.864 4.350 -0.000 0.000 0.265 8 E C 0.030 176.664 176.600 0.057 0.000 1.093 8 E CA 0.121 56.551 56.400 0.049 0.000 0.922 8 E CB 0.535 30.274 29.700 0.066 0.000 1.001 8 E HN 0.763 nan 8.360 nan 0.000 0.444 9 I N 6.365 126.963 120.570 0.047 0.000 2.307 9 I HA 0.244 4.414 4.170 -0.000 0.000 0.289 9 I C -1.630 174.529 176.117 0.070 0.000 1.021 9 I CA -1.735 59.596 61.300 0.053 0.000 1.224 9 I CB 0.603 38.624 38.000 0.036 0.000 1.376 9 I HN 0.427 nan 8.210 nan 0.000 0.470 10 P HA 0.695 nan 4.420 nan 0.000 0.317 10 P C -0.907 176.459 177.300 0.110 0.000 1.301 10 P CA -0.787 62.414 63.100 0.167 0.000 0.799 10 P CB 2.304 34.136 31.700 0.221 0.000 1.344 11 R N -1.530 119.039 120.500 0.116 0.000 3.086 11 R HA 0.056 4.396 4.340 -0.000 0.000 0.286 11 R C -0.311 176.028 176.300 0.065 0.000 0.958 11 R CA 0.042 56.185 56.100 0.072 0.000 0.822 11 R CB -0.346 29.987 30.300 0.055 0.000 1.382 11 R HN 0.700 nan 8.270 nan 0.000 0.519 12 N N -0.231 118.495 118.700 0.043 0.000 2.707 12 N HA -0.277 4.463 4.740 -0.000 0.000 0.245 12 N C -0.904 174.625 175.510 0.031 0.000 1.103 12 N CA 1.958 55.028 53.050 0.035 0.000 0.882 12 N CB -0.969 37.539 38.487 0.035 0.000 1.160 12 N HN 0.539 nan 8.380 nan 0.000 0.587 13 K N 0.431 120.850 120.400 0.030 0.000 2.433 13 K HA 0.399 4.719 4.320 -0.000 0.000 0.252 13 K C -0.006 176.591 176.600 -0.005 0.000 1.015 13 K CA -0.979 55.316 56.287 0.012 0.000 0.860 13 K CB 1.982 34.490 32.500 0.013 0.000 1.359 13 K HN 0.116 nan 8.250 nan 0.000 0.452 14 R N 0.533 121.022 120.500 -0.018 0.000 2.640 14 R HA -0.014 4.326 4.340 -0.000 0.000 0.270 14 R C 1.193 177.471 176.300 -0.037 0.000 1.024 14 R CA -0.082 56.004 56.100 -0.023 0.000 1.085 14 R CB -0.364 29.921 30.300 -0.025 0.000 0.963 14 R HN 0.514 nan 8.270 nan 0.000 0.426 15 V N -0.141 119.760 119.914 -0.022 0.000 2.324 15 V HA -0.351 3.769 4.120 -0.000 0.000 0.250 15 V C 1.617 177.687 176.094 -0.040 0.000 1.060 15 V CA 2.103 64.391 62.300 -0.020 0.000 1.042 15 V CB -1.033 30.790 31.823 -0.000 0.000 0.650 15 V HN 0.883 nan 8.190 nan 0.000 0.450 16 D N 1.983 122.360 120.400 -0.037 0.000 2.303 16 D HA -0.265 4.375 4.640 -0.000 0.000 0.190 16 D C 1.875 178.124 176.300 -0.085 0.000 1.011 16 D CA 2.547 56.520 54.000 -0.044 0.000 0.860 16 D CB -1.397 39.379 40.800 -0.040 0.000 0.961 16 D HN 0.451 nan 8.370 nan 0.000 0.453 17 V N 0.472 120.306 119.914 -0.132 0.000 2.591 17 V HA 0.010 4.130 4.120 -0.000 0.000 0.249 17 V C 2.688 178.557 176.094 -0.377 0.000 1.053 17 V CA 1.308 63.465 62.300 -0.239 0.000 1.068 17 V CB -0.987 30.678 31.823 -0.263 0.000 0.689 17 V HN 0.441 nan 8.190 nan 0.000 0.462 18 A N 0.459 123.118 122.820 -0.267 0.000 1.940 18 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 18 A C 2.158 179.689 177.584 -0.087 0.000 1.176 18 A CA 1.631 53.548 52.037 -0.200 0.000 0.631 18 A CB -0.474 18.500 19.000 -0.043 0.000 0.814 18 A HN 0.388 nan 8.150 nan 0.000 0.446 19 L N -0.053 121.133 121.223 -0.062 0.000 2.056 19 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 19 L C 2.692 179.558 176.870 -0.006 0.000 1.078 19 L CA 2.436 57.276 54.840 -0.000 0.000 0.749 19 L CB -2.137 39.929 42.059 0.012 0.000 0.901 19 L HN 0.438 nan 8.230 nan 0.000 0.433 20 T N -1.333 113.175 114.554 -0.078 0.000 2.721 20 T HA -0.283 4.067 4.350 -0.000 0.000 0.268 20 T C 1.195 175.940 174.700 0.076 0.000 1.038 20 T CA 1.001 63.067 62.100 -0.057 0.000 1.145 20 T CB -0.646 68.140 68.868 -0.137 0.000 0.858 20 T HN 0.282 nan 8.240 nan 0.000 0.459 21 Y N 1.783 122.092 120.300 0.015 0.000 2.990 21 Y HA 0.309 4.859 4.550 -0.000 0.000 0.360 21 Y C 0.241 176.162 175.900 0.035 0.000 1.130 21 Y CA -0.633 57.481 58.100 0.024 0.000 2.047 21 Y CB -0.995 37.478 38.460 0.021 0.000 2.189 21 Y HN 0.216 nan 8.280 nan 0.000 0.406 22 I N -0.266 120.418 120.570 0.190 0.000 2.842 22 I HA 0.029 4.199 4.170 -0.000 0.000 0.297 22 I C -1.169 175.030 176.117 0.137 0.000 1.380 22 I CA -1.125 60.259 61.300 0.140 0.000 1.018 22 I CB 2.248 40.304 38.000 0.094 0.000 1.311 22 I HN -0.014 nan 8.210 nan 0.000 0.439 23 Y N 4.652 124.964 120.300 0.020 0.000 2.636 23 Y HA 0.544 5.094 4.550 -0.000 0.000 0.341 23 Y C 0.796 176.685 175.900 -0.018 0.000 1.169 23 Y CA 0.787 58.887 58.100 -0.000 0.000 1.498 23 Y CB 0.218 38.678 38.460 -0.001 0.000 1.362 23 Y HN 0.746 nan 8.280 nan 0.000 0.494 24 G N 4.429 113.028 108.800 -0.335 0.000 2.870 24 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.216 24 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.216 24 G C -0.952 173.769 174.900 -0.299 0.000 0.973 24 G CA -0.366 44.513 45.100 -0.369 0.000 0.807 24 G HN 0.411 nan 8.290 nan 0.000 0.573 25 I N 2.466 122.921 120.570 -0.193 0.000 2.437 25 I HA 0.637 4.807 4.170 -0.000 0.000 0.279 25 I C 0.790 176.829 176.117 -0.130 0.000 1.028 25 I CA -0.803 60.397 61.300 -0.167 0.000 1.142 25 I CB 1.271 39.232 38.000 -0.065 0.000 1.266 25 I HN 0.170 nan 8.210 nan 0.000 0.461 26 G N 3.162 111.861 108.800 -0.169 0.000 2.511 26 G HA2 0.348 4.308 3.960 -0.000 0.000 0.316 26 G HA3 0.348 4.308 3.960 -0.000 0.000 0.316 26 G C 0.704 175.543 174.900 -0.101 0.000 1.210 26 G CA -0.422 44.606 45.100 -0.119 0.000 0.969 26 G HN 0.443 nan 8.290 nan 0.000 0.492 27 K N -0.029 120.326 120.400 -0.075 0.000 2.228 27 K HA -0.128 4.192 4.320 -0.000 0.000 0.205 27 K C 2.424 178.991 176.600 -0.056 0.000 1.045 27 K CA 2.129 58.379 56.287 -0.062 0.000 0.931 27 K CB -0.492 31.978 32.500 -0.049 0.000 0.727 27 K HN 0.466 nan 8.250 nan 0.000 0.458 28 A N 0.479 123.255 122.820 -0.073 0.000 1.823 28 A HA -0.085 4.235 4.320 -0.000 0.000 0.214 28 A C 1.976 179.521 177.584 -0.065 0.000 1.225 28 A CA 1.428 53.426 52.037 -0.065 0.000 0.604 28 A CB -0.563 18.387 19.000 -0.084 0.000 0.878 28 A HN 0.303 nan 8.150 nan 0.000 0.450 29 R N -0.334 120.069 120.500 -0.162 0.000 2.371 29 R HA -0.123 4.217 4.340 -0.000 0.000 0.226 29 R C 1.897 178.195 176.300 -0.003 0.000 1.132 29 R CA 0.824 56.804 56.100 -0.200 0.000 1.027 29 R CB -0.354 29.580 30.300 -0.610 0.000 0.848 29 R HN 0.556 nan 8.270 nan 0.000 0.479 30 A N 0.440 123.253 122.820 -0.012 0.000 2.014 30 A HA 0.008 4.328 4.320 -0.000 0.000 0.210 30 A C 1.675 179.289 177.584 0.050 0.000 1.188 30 A CA 0.443 52.498 52.037 0.029 0.000 0.731 30 A CB 0.222 19.211 19.000 -0.017 0.000 0.858 30 A HN 0.102 nan 8.150 nan 0.000 0.464 31 K N -0.275 120.145 120.400 0.033 0.000 2.365 31 K HA 0.014 4.334 4.320 -0.000 0.000 0.197 31 K C 1.561 178.203 176.600 0.071 0.000 1.042 31 K CA 0.841 57.150 56.287 0.037 0.000 0.987 31 K CB 0.212 32.721 32.500 0.015 0.000 0.779 31 K HN 0.533 nan 8.250 nan 0.000 0.484 32 E N 0.370 120.638 120.200 0.115 0.000 2.474 32 E HA 0.032 4.382 4.350 -0.000 0.000 0.194 32 E C 1.166 177.925 176.600 0.265 0.000 1.041 32 E CA 0.068 56.572 56.400 0.174 0.000 0.874 32 E CB 0.398 30.225 29.700 0.211 0.000 0.914 32 E HN 0.227 nan 8.360 nan 0.000 0.498 33 A N 0.494 123.472 122.820 0.264 0.000 2.044 33 A HA 0.148 4.468 4.320 -0.000 0.000 0.213 33 A C 1.962 179.631 177.584 0.141 0.000 1.169 33 A CA -0.044 52.199 52.037 0.344 0.000 0.724 33 A CB -0.024 19.199 19.000 0.372 0.000 0.840 33 A HN 0.251 nan 8.150 nan 0.000 0.463 34 L N -0.153 121.119 121.223 0.083 0.000 2.162 34 L HA -0.087 4.253 4.340 -0.000 0.000 0.205 34 L C 2.668 179.530 176.870 -0.013 0.000 1.086 34 L CA 1.498 56.350 54.840 0.020 0.000 0.778 34 L CB -0.285 41.785 42.059 0.020 0.000 0.928 34 L HN 0.728 nan 8.230 nan 0.000 0.446 35 E N -0.285 119.919 120.200 0.006 0.000 2.204 35 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 35 E C 1.323 177.895 176.600 -0.047 0.000 0.989 35 E CA 0.709 57.102 56.400 -0.010 0.000 0.824 35 E CB -0.010 29.697 29.700 0.012 0.000 0.756 35 E HN 0.126 nan 8.360 nan 0.000 0.477 36 K N 0.857 121.213 120.400 -0.073 0.000 2.611 36 K HA 0.007 4.327 4.320 -0.000 0.000 0.193 36 K C 0.998 177.395 176.600 -0.339 0.000 1.026 36 K CA 1.173 57.342 56.287 -0.197 0.000 1.063 36 K CB 0.419 32.776 32.500 -0.237 0.000 0.839 36 K HN 0.473 nan 8.250 nan 0.000 0.505 37 T N -5.392 109.030 114.554 -0.219 0.000 3.502 37 T HA 0.143 4.493 4.350 -0.000 0.000 0.310 37 T C 0.752 175.390 174.700 -0.104 0.000 0.902 37 T CA 0.144 62.128 62.100 -0.193 0.000 0.964 37 T CB 0.071 68.816 68.868 -0.205 0.000 1.200 37 T HN 0.145 nan 8.240 nan 0.000 0.599 38 G N 2.156 110.908 108.800 -0.079 0.000 2.306 38 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.274 38 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.274 38 G C -0.096 174.782 174.900 -0.037 0.000 0.890 38 G CA 0.713 45.784 45.100 -0.048 0.000 1.298 38 G HN 0.820 nan 8.290 nan 0.000 0.445 39 I N -0.590 119.962 120.570 -0.031 0.000 3.067 39 I HA 0.337 4.507 4.170 -0.000 0.000 0.312 39 I C 0.184 176.293 176.117 -0.013 0.000 1.073 39 I CA -1.440 59.848 61.300 -0.021 0.000 1.016 39 I CB 1.936 39.925 38.000 -0.018 0.000 1.227 39 I HN 0.170 nan 8.210 nan 0.000 0.456 40 N N 3.614 122.308 118.700 -0.010 0.000 2.415 40 N HA 0.254 4.994 4.740 -0.000 0.000 0.246 40 N C -2.057 173.449 175.510 -0.006 0.000 1.078 40 N CA -1.876 51.169 53.050 -0.007 0.000 0.942 40 N CB 1.178 39.661 38.487 -0.006 0.000 1.140 40 N HN 0.179 nan 8.380 nan 0.000 0.501 41 P HA -0.219 nan 4.420 nan 0.000 0.216 41 P C 0.690 177.985 177.300 -0.009 0.000 1.157 41 P CA 1.734 64.830 63.100 -0.007 0.000 0.880 41 P CB 0.135 31.832 31.700 -0.006 0.000 0.791 42 A N -0.983 121.832 122.820 -0.008 0.000 2.070 42 A HA -0.084 4.236 4.320 -0.000 0.000 0.220 42 A C 1.101 178.681 177.584 -0.006 0.000 1.159 42 A CA 1.410 53.442 52.037 -0.009 0.000 0.656 42 A CB -1.907 17.089 19.000 -0.007 0.000 0.800 42 A HN 0.363 nan 8.150 nan 0.000 0.453 43 T N -0.474 114.077 114.554 -0.005 0.000 2.946 43 T HA 0.251 4.601 4.350 -0.000 0.000 0.311 43 T C 0.155 174.854 174.700 -0.001 0.000 1.063 43 T CA -0.529 61.570 62.100 -0.002 0.000 1.139 43 T CB 0.387 69.254 68.868 -0.001 0.000 0.994 43 T HN 0.292 nan 8.240 nan 0.000 0.547 44 R N 2.687 123.189 120.500 0.002 0.000 2.438 44 R HA 0.200 4.540 4.340 -0.000 0.000 0.287 44 R C 1.486 177.791 176.300 0.009 0.000 1.077 44 R CA -0.440 55.664 56.100 0.006 0.000 1.034 44 R CB 0.809 31.114 30.300 0.008 0.000 0.993 44 R HN 0.628 nan 8.270 nan 0.000 0.459 45 V N 3.328 123.250 119.914 0.013 0.000 2.660 45 V HA -0.275 3.845 4.120 -0.000 0.000 0.257 45 V C 1.635 177.740 176.094 0.019 0.000 1.088 45 V CA 1.991 64.302 62.300 0.019 0.000 1.106 45 V CB -0.720 31.120 31.823 0.029 0.000 0.686 45 V HN 0.708 nan 8.190 nan 0.000 0.481 46 K N 1.971 122.381 120.400 0.017 0.000 2.743 46 K HA 0.106 4.426 4.320 -0.000 0.000 0.219 46 K C -0.785 175.822 176.600 0.012 0.000 1.003 46 K CA 0.495 56.791 56.287 0.016 0.000 1.156 46 K CB -0.603 31.906 32.500 0.016 0.000 0.932 46 K HN 0.736 nan 8.250 nan 0.000 0.490 47 D N 0.719 121.126 120.400 0.011 0.000 2.301 47 D HA 0.202 4.842 4.640 -0.000 0.000 0.187 47 D C -0.924 175.380 176.300 0.006 0.000 1.264 47 D CA -0.774 53.231 54.000 0.008 0.000 0.849 47 D CB 0.546 41.349 40.800 0.006 0.000 1.828 47 D HN 0.114 nan 8.370 nan 0.000 0.526 48 L N -0.787 120.439 121.223 0.006 0.000 3.992 48 L HA 0.413 4.753 4.340 -0.000 0.000 0.266 48 L C -0.717 176.156 176.870 0.004 0.000 1.014 48 L CA -0.859 53.984 54.840 0.004 0.000 1.217 48 L CB 0.461 42.523 42.059 0.006 0.000 1.997 48 L HN 0.377 nan 8.230 nan 0.000 0.604 49 T N 1.532 116.086 114.554 0.001 0.000 2.772 49 T HA -0.097 4.253 4.350 -0.000 0.000 0.268 49 T C 1.471 176.173 174.700 0.003 0.000 1.025 49 T CA 0.776 62.876 62.100 0.001 0.000 1.139 49 T CB 0.804 69.670 68.868 -0.003 0.000 1.053 49 T HN 0.714 nan 8.240 nan 0.000 0.483 50 E N 1.518 121.720 120.200 0.004 0.000 2.187 50 E HA -0.268 4.082 4.350 -0.000 0.000 0.199 50 E C 2.342 178.945 176.600 0.005 0.000 1.004 50 E CA 1.392 57.796 56.400 0.006 0.000 0.813 50 E CB -0.153 29.550 29.700 0.005 0.000 0.736 50 E HN 0.782 nan 8.360 nan 0.000 0.468 51 A N 1.370 124.190 122.820 0.001 0.000 1.873 51 A HA -0.215 4.105 4.320 -0.000 0.000 0.215 51 A C 1.922 179.503 177.584 -0.005 0.000 1.186 51 A CA 1.435 53.471 52.037 -0.003 0.000 0.616 51 A CB -0.413 18.582 19.000 -0.007 0.000 0.823 51 A HN 0.226 nan 8.150 nan 0.000 0.442 52 E N -0.107 120.089 120.200 -0.005 0.000 2.070 52 E HA -0.180 4.170 4.350 -0.000 0.000 0.197 52 E C 2.002 178.603 176.600 0.002 0.000 1.004 52 E CA 1.621 58.017 56.400 -0.007 0.000 0.805 52 E CB -0.482 29.215 29.700 -0.005 0.000 0.744 52 E HN 0.423 nan 8.360 nan 0.000 0.451 53 V N 1.187 121.107 119.914 0.009 0.000 2.270 53 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 53 V C 2.423 178.531 176.094 0.023 0.000 1.043 53 V CA 1.373 63.685 62.300 0.019 0.000 1.014 53 V CB -0.518 31.317 31.823 0.019 0.000 0.645 53 V HN 0.110 nan 8.190 nan 0.000 0.447 54 V N 1.663 121.587 119.914 0.017 0.000 2.233 54 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 54 V C 2.709 178.816 176.094 0.022 0.000 1.050 54 V CA 2.605 64.917 62.300 0.019 0.000 1.010 54 V CB -0.950 30.881 31.823 0.013 0.000 0.637 54 V HN 0.698 nan 8.190 nan 0.000 0.444 55 R N 0.136 120.642 120.500 0.009 0.000 2.285 55 R HA -0.089 4.251 4.340 -0.000 0.000 0.213 55 R C 2.112 178.422 176.300 0.016 0.000 1.068 55 R CA 1.119 57.221 56.100 0.003 0.000 1.004 55 R CB -0.419 29.866 30.300 -0.025 0.000 0.873 55 R HN 0.410 nan 8.270 nan 0.000 0.467 56 L N 1.549 122.788 121.223 0.027 0.000 2.068 56 L HA 0.032 4.372 4.340 -0.000 0.000 0.204 56 L C 2.269 179.197 176.870 0.096 0.000 1.076 56 L CA 1.612 56.486 54.840 0.055 0.000 0.753 56 L CB -0.820 41.265 42.059 0.044 0.000 0.910 56 L HN 0.216 nan 8.230 nan 0.000 0.439 57 R N -0.512 120.032 120.500 0.072 0.000 2.316 57 R HA -0.096 4.244 4.340 -0.000 0.000 0.202 57 R C 1.801 178.148 176.300 0.078 0.000 1.029 57 R CA 0.366 56.511 56.100 0.075 0.000 1.018 57 R CB 0.307 30.640 30.300 0.054 0.000 0.888 57 R HN 0.401 nan 8.270 nan 0.000 0.471 58 E N -0.058 120.191 120.200 0.082 0.000 2.004 58 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 58 E C 1.441 178.116 176.600 0.125 0.000 0.987 58 E CA 1.027 57.476 56.400 0.081 0.000 0.822 58 E CB -0.669 29.071 29.700 0.067 0.000 0.779 58 E HN 0.188 nan 8.360 nan 0.000 0.458 59 Y N 2.123 122.407 120.300 -0.025 0.000 1.978 59 Y HA -0.342 4.208 4.550 -0.000 0.000 0.247 59 Y C 2.544 178.417 175.900 -0.045 0.000 1.102 59 Y CA 1.439 59.503 58.100 -0.060 0.000 1.069 59 Y CB -1.030 37.408 38.460 -0.037 0.000 0.954 59 Y HN -0.169 nan 8.280 nan 0.000 0.488 60 V N 0.351 120.387 119.914 0.203 0.000 2.277 60 V HA -0.512 3.608 4.120 -0.000 0.000 0.255 60 V C 2.260 178.419 176.094 0.108 0.000 1.059 60 V CA 2.657 65.067 62.300 0.182 0.000 1.096 60 V CB -1.173 30.760 31.823 0.184 0.000 0.741 60 V HN 0.554 nan 8.190 nan 0.000 0.476 61 E N -0.057 120.192 120.200 0.083 0.000 2.086 61 E HA -0.273 4.077 4.350 -0.000 0.000 0.200 61 E C 1.836 178.440 176.600 0.008 0.000 1.012 61 E CA 2.036 58.470 56.400 0.055 0.000 0.812 61 E CB -0.258 29.471 29.700 0.048 0.000 0.743 61 E HN 0.780 nan 8.360 nan 0.000 0.453 62 N N -1.040 117.632 118.700 -0.046 0.000 2.356 62 N HA -0.004 4.736 4.740 -0.000 0.000 0.178 62 N C 1.377 176.739 175.510 -0.247 0.000 1.075 62 N CA 0.702 53.693 53.050 -0.100 0.000 0.889 62 N CB 0.272 38.715 38.487 -0.073 0.000 0.999 62 N HN -0.021 nan 8.380 nan 0.000 0.464 63 T N -0.214 114.067 114.554 -0.455 0.000 2.746 63 T HA -0.066 4.284 4.350 -0.000 0.000 0.267 63 T C -0.230 173.923 174.700 -0.910 0.000 1.039 63 T CA 1.254 62.749 62.100 -1.008 0.000 1.142 63 T CB -0.163 67.662 68.868 -1.739 0.000 0.866 63 T HN 0.363 nan 8.240 nan 0.000 0.444 64 W N 0.165 121.373 121.300 -0.154 0.000 3.296 64 W HA 0.613 5.273 4.660 0.000 0.000 0.314 64 W C -0.940 175.536 176.519 -0.072 0.000 1.238 64 W CA -1.832 55.449 57.345 -0.107 0.000 1.193 64 W CB 0.823 30.217 29.460 -0.110 0.000 1.383 64 W HN -0.334 nan 8.180 nan 0.000 0.545 65 K N 2.455 122.963 120.400 0.180 0.000 2.339 65 K HA 0.500 4.820 4.320 -0.000 0.000 0.286 65 K C -0.765 175.878 176.600 0.073 0.000 1.050 65 K CA -0.069 56.277 56.287 0.099 0.000 0.956 65 K CB 0.305 32.843 32.500 0.064 0.000 0.990 65 K HN 0.519 nan 8.250 nan 0.000 0.475 66 L N 1.101 122.363 121.223 0.065 0.000 2.332 66 L HA 0.519 4.859 4.340 -0.000 0.000 0.242 66 L C -0.526 176.409 176.870 0.107 0.000 1.127 66 L CA -1.328 53.528 54.840 0.027 0.000 0.948 66 L CB -0.586 41.472 42.059 -0.002 0.000 1.553 66 L HN 0.632 nan 8.230 nan 0.000 0.419 67 E N 0.407 120.731 120.200 0.207 0.000 3.699 67 E HA 0.179 4.529 4.350 -0.000 0.000 0.324 67 E C 1.100 177.804 176.600 0.173 0.000 0.801 67 E CA 2.145 58.762 56.400 0.362 0.000 1.045 67 E CB -0.419 29.465 29.700 0.307 0.000 1.006 67 E HN 1.245 nan 8.360 nan 0.000 0.519 68 G N 3.767 112.644 108.800 0.128 0.000 5.045 68 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.229 68 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.229 68 G C 0.095 175.038 174.900 0.072 0.000 1.440 68 G CA 0.389 45.528 45.100 0.065 0.000 0.936 68 G HN 0.744 nan 8.290 nan 0.000 0.690 69 E N 1.439 121.687 120.200 0.080 0.000 2.103 69 E HA 0.730 5.080 4.350 -0.000 0.000 0.254 69 E C 0.593 177.242 176.600 0.082 0.000 0.940 69 E CA 0.280 56.720 56.400 0.067 0.000 0.771 69 E CB 0.264 29.995 29.700 0.051 0.000 1.153 69 E HN 1.022 nan 8.360 nan 0.000 0.428 70 L N 2.831 124.114 121.223 0.099 0.000 1.429 70 L HA -0.129 4.211 4.340 -0.000 0.000 0.388 70 L C 1.347 178.334 176.870 0.194 0.000 1.143 70 L CA 0.576 55.476 54.840 0.100 0.000 2.177 70 L CB -0.544 41.547 42.059 0.053 0.000 1.749 70 L HN 0.430 nan 8.230 nan 0.000 0.563 71 R N 1.766 122.465 120.500 0.333 0.000 2.177 71 R HA -0.046 4.294 4.340 -0.000 0.000 0.221 71 R C 1.974 178.341 176.300 0.111 0.000 1.110 71 R CA 3.192 59.490 56.100 0.330 0.000 0.875 71 R CB -1.247 29.100 30.300 0.079 0.000 0.810 71 R HN 0.564 nan 8.270 nan 0.000 0.437 72 A N 0.751 123.603 122.820 0.053 0.000 1.881 72 A HA -0.344 3.976 4.320 -0.000 0.000 0.219 72 A C 2.204 179.806 177.584 0.031 0.000 1.215 72 A CA 2.381 54.431 52.037 0.021 0.000 0.648 72 A CB -1.212 17.798 19.000 0.017 0.000 0.832 72 A HN 0.735 nan 8.150 nan 0.000 0.455 73 E N -0.419 119.809 120.200 0.046 0.000 2.086 73 E HA -0.237 4.113 4.350 -0.000 0.000 0.205 73 E C 1.925 178.545 176.600 0.033 0.000 1.027 73 E CA 2.271 58.694 56.400 0.038 0.000 0.830 73 E CB -0.311 29.415 29.700 0.043 0.000 0.751 73 E HN 0.381 nan 8.360 nan 0.000 0.456 74 V N 1.349 121.294 119.914 0.052 0.000 2.332 74 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 74 V C 2.586 178.684 176.094 0.007 0.000 1.055 74 V CA 1.952 64.275 62.300 0.040 0.000 1.038 74 V CB -1.136 30.733 31.823 0.076 0.000 0.651 74 V HN 0.491 nan 8.190 nan 0.000 0.450 75 A N 0.197 123.015 122.820 -0.002 0.000 1.917 75 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 75 A C 2.427 179.993 177.584 -0.030 0.000 1.182 75 A CA 2.549 54.566 52.037 -0.033 0.000 0.633 75 A CB -0.858 18.122 19.000 -0.033 0.000 0.819 75 A HN 0.640 nan 8.150 nan 0.000 0.448 76 A N -0.429 122.385 122.820 -0.010 0.000 1.930 76 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 76 A C 2.054 179.638 177.584 -0.001 0.000 1.175 76 A CA 1.543 53.577 52.037 -0.004 0.000 0.627 76 A CB -0.639 18.363 19.000 0.004 0.000 0.815 76 A HN 0.588 nan 8.150 nan 0.000 0.443 77 N N 0.423 119.124 118.700 0.003 0.000 2.036 77 N HA -0.165 4.575 4.740 -0.000 0.000 0.195 77 N C 1.708 177.223 175.510 0.008 0.000 1.037 77 N CA 2.055 55.111 53.050 0.010 0.000 0.855 77 N CB -0.333 38.163 38.487 0.013 0.000 1.033 77 N HN 0.582 nan 8.380 nan 0.000 0.423 78 I N 1.057 121.617 120.570 -0.018 0.000 2.454 78 I HA -0.222 3.948 4.170 -0.000 0.000 0.254 78 I C 2.290 178.394 176.117 -0.021 0.000 1.156 78 I CA 0.838 62.110 61.300 -0.047 0.000 1.433 78 I CB -0.204 37.686 38.000 -0.184 0.000 1.082 78 I HN 0.080 nan 8.210 nan 0.000 0.432 79 K N 1.092 121.481 120.400 -0.019 0.000 1.969 79 K HA -0.202 4.118 4.320 -0.000 0.000 0.216 79 K C 2.232 178.840 176.600 0.013 0.000 1.048 79 K CA 1.490 57.774 56.287 -0.006 0.000 0.948 79 K CB -0.340 32.156 32.500 -0.006 0.000 0.726 79 K HN 0.115 nan 8.250 nan 0.000 0.442 80 R N 1.087 121.596 120.500 0.015 0.000 2.265 80 R HA -0.196 4.144 4.340 -0.000 0.000 0.268 80 R C 1.682 177.999 176.300 0.029 0.000 1.178 80 R CA 1.470 57.582 56.100 0.020 0.000 1.005 80 R CB -0.474 29.838 30.300 0.020 0.000 0.891 80 R HN 0.201 nan 8.270 nan 0.000 0.472 81 L N 1.399 122.648 121.223 0.043 0.000 2.737 81 L HA -0.009 4.331 4.340 -0.000 0.000 0.246 81 L C 1.209 178.109 176.870 0.050 0.000 1.153 81 L CA 0.052 54.926 54.840 0.056 0.000 0.920 81 L CB -0.272 41.848 42.059 0.101 0.000 1.090 81 L HN 0.343 nan 8.230 nan 0.000 0.430 82 M N -2.054 117.568 119.600 0.036 0.000 2.866 82 M HA 0.219 4.699 4.480 -0.000 0.000 0.319 82 M C 0.342 176.656 176.300 0.024 0.000 1.244 82 M CA -0.563 54.754 55.300 0.029 0.000 0.974 82 M CB -0.164 32.448 32.600 0.020 0.000 1.291 82 M HN -0.010 nan 8.290 nan 0.000 0.513 83 D N 2.393 122.809 120.400 0.026 0.000 1.865 83 D HA -0.113 4.527 4.640 -0.000 0.000 0.279 83 D C 1.340 177.653 176.300 0.021 0.000 1.015 83 D CA 1.100 55.113 54.000 0.023 0.000 0.925 83 D CB 0.105 40.920 40.800 0.025 0.000 1.252 83 D HN 0.388 nan 8.370 nan 0.000 0.480 84 I N -1.923 118.661 120.570 0.024 0.000 4.592 84 I HA 0.344 4.514 4.170 -0.000 0.000 0.329 84 I C 1.167 177.300 176.117 0.028 0.000 1.309 84 I CA 0.506 61.819 61.300 0.022 0.000 1.243 84 I CB 0.766 38.777 38.000 0.019 0.000 1.241 84 I HN 0.620 nan 8.210 nan 0.000 0.434 85 G N 2.233 111.054 108.800 0.034 0.000 3.715 85 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.228 85 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.228 85 G C 0.107 175.043 174.900 0.061 0.000 1.825 85 G CA -0.277 44.850 45.100 0.045 0.000 1.134 85 G HN 0.254 nan 8.290 nan 0.000 0.556 86 C N -0.463 118.868 119.300 0.052 0.000 2.657 86 C HA 0.390 4.850 4.460 -0.000 0.000 0.404 86 C C 1.645 176.678 174.990 0.072 0.000 1.369 86 C CA -0.746 58.309 59.018 0.061 0.000 1.665 86 C CB -1.264 26.499 27.740 0.038 0.000 2.453 86 C HN 0.576 nan 8.230 nan 0.000 0.599 87 Y N 2.503 122.791 120.300 -0.020 0.000 2.425 87 Y HA -0.192 4.358 4.550 -0.000 0.000 0.285 87 Y C 2.460 178.321 175.900 -0.065 0.000 1.170 87 Y CA 2.138 60.218 58.100 -0.034 0.000 1.304 87 Y CB -0.475 37.967 38.460 -0.030 0.000 0.972 87 Y HN 0.822 nan 8.280 nan 0.000 0.558 88 R N -0.860 119.519 120.500 -0.203 0.000 2.275 88 R HA 0.071 4.411 4.340 -0.000 0.000 0.199 88 R C 2.169 178.258 176.300 -0.352 0.000 0.989 88 R CA 0.771 56.672 56.100 -0.332 0.000 1.016 88 R CB -0.253 29.951 30.300 -0.160 0.000 0.918 88 R HN 0.443 nan 8.270 nan 0.000 0.473 89 G N -0.128 108.576 108.800 -0.159 0.000 2.641 89 G HA2 0.028 3.988 3.960 -0.000 0.000 0.207 89 G HA3 0.028 3.988 3.960 -0.000 0.000 0.207 89 G C 0.642 175.513 174.900 -0.048 0.000 1.137 89 G CA -0.360 44.723 45.100 -0.028 0.000 0.824 89 G HN 0.133 nan 8.290 nan 0.000 0.547 90 L N 1.478 122.664 121.223 -0.063 0.000 2.544 90 L HA 0.318 4.658 4.340 -0.000 0.000 0.240 90 L C 1.348 178.154 176.870 -0.106 0.000 1.421 90 L CA 0.005 54.831 54.840 -0.024 0.000 1.206 90 L CB -0.031 42.065 42.059 0.062 0.000 1.463 90 L HN 0.147 nan 8.230 nan 0.000 0.437 91 R N -2.173 118.246 120.500 -0.135 0.000 2.068 91 R HA 0.027 4.367 4.340 -0.000 0.000 0.115 91 R C 1.249 177.513 176.300 -0.059 0.000 0.829 91 R CA 0.116 56.116 56.100 -0.167 0.000 2.308 91 R CB 0.014 30.089 30.300 -0.376 0.000 1.371 91 R HN 0.459 nan 8.270 nan 0.000 0.490 92 H N 0.135 119.159 119.070 -0.077 0.000 2.525 92 H HA 0.160 4.716 4.556 -0.000 0.000 0.275 92 H C 1.344 176.652 175.328 -0.033 0.000 0.984 92 H CA 0.415 56.432 56.048 -0.052 0.000 1.264 92 H CB 0.659 30.391 29.762 -0.049 0.000 1.432 92 H HN -0.161 nan 8.280 nan 0.000 0.549 93 R N 0.397 120.956 120.500 0.098 0.000 2.127 93 R HA 0.084 4.424 4.340 -0.000 0.000 0.217 93 R C 0.292 176.613 176.300 0.035 0.000 1.074 93 R CA 0.493 56.624 56.100 0.051 0.000 0.991 93 R CB 0.016 30.339 30.300 0.038 0.000 0.895 93 R HN 0.069 nan 8.270 nan 0.000 0.450 94 R N 1.245 121.763 120.500 0.031 0.000 2.575 94 R HA 0.283 4.623 4.340 -0.000 0.000 0.281 94 R C -0.131 176.181 176.300 0.021 0.000 1.272 94 R CA -0.798 55.315 56.100 0.021 0.000 1.417 94 R CB 0.097 30.408 30.300 0.018 0.000 1.121 94 R HN 0.180 nan 8.270 nan 0.000 0.583 95 G N 3.370 112.187 108.800 0.027 0.000 2.759 95 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.325 95 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.325 95 G C -0.047 174.865 174.900 0.021 0.000 0.312 95 G CA 0.684 45.802 45.100 0.029 0.000 1.249 95 G HN 0.415 nan 8.290 nan 0.000 0.331 96 L N 2.677 123.910 121.223 0.017 0.000 2.424 96 L HA 0.477 4.817 4.340 -0.000 0.000 0.258 96 L C -2.089 174.770 176.870 -0.018 0.000 0.995 96 L CA -2.535 52.304 54.840 -0.002 0.000 0.821 96 L CB 2.904 44.956 42.059 -0.012 0.000 1.383 96 L HN 0.067 nan 8.230 nan 0.000 0.410 97 P HA 0.001 nan 4.420 nan 0.000 0.269 97 P C -0.087 177.148 177.300 -0.109 0.000 1.217 97 P CA -0.021 63.058 63.100 -0.036 0.000 0.783 97 P CB 1.178 32.866 31.700 -0.019 0.000 0.898 98 V N 1.067 120.890 119.914 -0.152 0.000 3.337 98 V HA 0.228 4.348 4.120 -0.000 0.000 0.307 98 V C 1.375 177.348 176.094 -0.203 0.000 1.505 98 V CA 0.232 62.358 62.300 -0.291 0.000 1.072 98 V CB -0.414 31.099 31.823 -0.517 0.000 0.929 98 V HN 0.485 nan 8.190 nan 0.000 0.455 99 R N 1.410 121.851 120.500 -0.099 0.000 2.696 99 R HA 0.438 4.778 4.340 -0.000 0.000 0.355 99 R C 1.018 177.310 176.300 -0.014 0.000 1.138 99 R CA 0.300 56.371 56.100 -0.049 0.000 1.059 99 R CB 0.890 31.174 30.300 -0.027 0.000 1.380 99 R HN 0.431 nan 8.270 nan 0.000 0.578 100 G N 2.248 111.045 108.800 -0.006 0.000 2.387 100 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.270 100 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.270 100 G C -0.507 174.404 174.900 0.018 0.000 0.957 100 G CA 0.027 45.146 45.100 0.032 0.000 1.352 100 G HN 0.282 nan 8.290 nan 0.000 0.457 101 Q N -0.006 119.801 119.800 0.012 0.000 2.351 101 Q HA 0.655 4.995 4.340 -0.000 0.000 0.273 101 Q C 0.583 176.592 176.000 0.014 0.000 1.077 101 Q CA -1.032 54.777 55.803 0.010 0.000 0.843 101 Q CB 0.951 29.691 28.738 0.004 0.000 1.367 101 Q HN 0.383 nan 8.270 nan 0.000 0.449 102 R N 0.615 121.123 120.500 0.012 0.000 2.522 102 R HA 0.051 4.391 4.340 -0.000 0.000 0.284 102 R C 0.191 176.499 176.300 0.012 0.000 1.032 102 R CA 0.745 56.853 56.100 0.013 0.000 1.049 102 R CB 0.335 30.640 30.300 0.010 0.000 0.956 102 R HN 0.982 nan 8.270 nan 0.000 0.422 103 T N 0.238 114.801 114.554 0.015 0.000 2.978 103 T HA 0.081 4.431 4.350 -0.000 0.000 0.248 103 T C 1.713 176.420 174.700 0.012 0.000 1.018 103 T CA -0.175 61.934 62.100 0.015 0.000 1.026 103 T CB 0.154 69.035 68.868 0.020 0.000 1.032 103 T HN 0.506 nan 8.240 nan 0.000 0.485 104 R N 2.231 122.738 120.500 0.011 0.000 2.122 104 R HA -0.099 4.241 4.340 -0.000 0.000 0.236 104 R C 1.575 177.879 176.300 0.008 0.000 1.129 104 R CA 2.262 58.367 56.100 0.009 0.000 0.925 104 R CB -0.673 29.632 30.300 0.008 0.000 0.850 104 R HN 0.625 nan 8.270 nan 0.000 0.431 105 T N -2.236 112.322 114.554 0.007 0.000 2.893 105 T HA 0.310 4.660 4.350 -0.000 0.000 0.281 105 T C 0.396 175.099 174.700 0.006 0.000 1.027 105 T CA -0.401 61.702 62.100 0.006 0.000 0.953 105 T CB 0.575 69.446 68.868 0.005 0.000 1.434 105 T HN 0.475 nan 8.240 nan 0.000 0.597 106 N N 1.023 119.726 118.700 0.005 0.000 1.089 106 N HA -0.305 4.435 4.740 -0.000 0.000 0.121 106 N C 1.203 176.716 175.510 0.006 0.000 0.641 106 N CA 2.770 55.823 53.050 0.005 0.000 0.840 106 N CB -1.631 36.859 38.487 0.005 0.000 1.229 106 N HN 1.999 nan 8.380 nan 0.000 0.623 107 A N -2.287 120.537 122.820 0.006 0.000 2.790 107 A HA -0.329 3.991 4.320 -0.000 0.000 0.277 107 A C 1.524 179.112 177.584 0.006 0.000 1.435 107 A CA 2.317 54.358 52.037 0.006 0.000 0.877 107 A CB -1.574 17.430 19.000 0.007 0.000 1.007 107 A HN 0.544 nan 8.150 nan 0.000 0.613 108 R N -0.685 119.818 120.500 0.005 0.000 2.073 108 R HA -0.041 4.299 4.340 -0.000 0.000 0.234 108 R C 2.361 178.664 176.300 0.005 0.000 1.134 108 R CA 2.125 58.228 56.100 0.004 0.000 0.952 108 R CB -1.112 29.190 30.300 0.004 0.000 0.850 108 R HN 0.630 nan 8.270 nan 0.000 0.433 109 T N -0.048 114.509 114.554 0.005 0.000 2.848 109 T HA -0.153 4.197 4.350 -0.000 0.000 0.269 109 T C 1.309 176.013 174.700 0.006 0.000 1.081 109 T CA 1.361 63.464 62.100 0.005 0.000 1.125 109 T CB -0.102 68.770 68.868 0.006 0.000 0.848 109 T HN 0.220 nan 8.240 nan 0.000 0.503 110 R N -0.069 120.435 120.500 0.008 0.000 2.432 110 R HA 0.238 4.578 4.340 -0.000 0.000 0.260 110 R C -0.245 176.061 176.300 0.009 0.000 0.935 110 R CA 0.117 56.223 56.100 0.011 0.000 1.080 110 R CB 0.576 30.885 30.300 0.016 0.000 1.155 110 R HN 0.204 nan 8.270 nan 0.000 0.531 111 K N 0.118 120.522 120.400 0.006 0.000 2.541 111 K HA 0.285 4.605 4.320 -0.000 0.000 0.250 111 K C -0.013 176.589 176.600 0.003 0.000 0.950 111 K CA -0.546 55.744 56.287 0.005 0.000 0.805 111 K CB 2.334 34.837 32.500 0.006 0.000 1.166 111 K HN 0.023 nan 8.250 nan 0.000 0.430 112 G N 3.350 112.150 108.800 0.001 0.000 2.777 112 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.286 112 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.286 112 G C -1.519 173.381 174.900 0.000 0.000 1.283 112 G CA -0.668 44.432 45.100 -0.001 0.000 1.060 112 G HN 0.349 nan 8.290 nan 0.000 0.641 113 P HA -0.144 nan 4.420 nan 0.000 0.224 113 P C 0.589 177.889 177.300 0.001 0.000 0.880 113 P CA 1.269 64.369 63.100 -0.000 0.000 1.070 113 P CB 0.117 31.816 31.700 -0.001 0.000 0.652 114 R N -2.341 118.159 120.500 0.000 0.000 2.817 114 R HA 0.422 4.762 4.340 -0.000 0.000 0.268 114 R C 0.127 176.428 176.300 0.001 0.000 1.027 114 R CA -0.621 55.479 56.100 0.001 0.000 0.928 114 R CB 1.214 31.515 30.300 0.001 0.000 1.228 114 R HN -0.072 nan 8.270 nan 0.000 0.469 115 K N -0.435 119.966 120.400 0.002 0.000 2.567 115 K HA 0.181 4.501 4.320 -0.000 0.000 0.218 115 K C 0.418 177.019 176.600 0.002 0.000 1.440 115 K CA 0.877 57.165 56.287 0.002 0.000 0.995 115 K CB 0.476 32.977 32.500 0.002 0.000 1.186 115 K HN 0.802 nan 8.250 nan 0.000 0.593 116 T N 0.206 114.761 114.554 0.002 0.000 12.649 116 T HA -0.354 3.996 4.350 -0.000 0.000 0.419 116 T C 0.416 175.117 174.700 0.002 0.000 1.441 116 T CA 2.031 64.132 62.100 0.002 0.000 2.377 116 T CB -1.558 67.310 68.868 0.001 0.000 2.839 116 T HN 0.159 nan 8.240 nan 0.000 0.764 117 V N 0.283 120.198 119.914 0.002 0.000 3.734 117 V HA 0.060 4.180 4.120 -0.000 0.000 0.532 117 V C 0.947 177.042 176.094 0.002 0.000 0.682 117 V CA 0.548 62.849 62.300 0.002 0.000 2.093 117 V CB -1.552 30.272 31.823 0.002 0.000 2.495 117 V HN 1.754 nan 8.190 nan 0.000 0.517 118 A N 1.135 123.955 122.820 0.001 0.000 2.311 118 A HA 0.870 5.190 4.320 -0.000 0.000 0.272 118 A C 0.893 178.478 177.584 0.002 0.000 1.438 118 A CA 0.720 52.758 52.037 0.001 0.000 0.819 118 A CB -0.145 18.856 19.000 0.001 0.000 1.336 118 A HN 2.514 nan 8.150 nan 0.000 0.528 119 G N -1.553 107.248 108.800 0.001 0.000 3.217 119 G HA2 0.514 4.474 3.960 -0.000 0.000 0.213 119 G HA3 0.514 4.474 3.960 -0.000 0.000 0.213 119 G C -0.857 174.044 174.900 0.001 0.000 1.294 119 G CA -0.482 44.619 45.100 0.001 0.000 0.987 119 G HN 0.480 nan 8.290 nan 0.000 0.584 120 K N 1.066 121.466 120.400 0.001 0.000 2.253 120 K HA 0.643 4.963 4.320 -0.000 0.000 0.277 120 K C -0.014 176.587 176.600 0.001 0.000 1.053 120 K CA -0.021 56.267 56.287 0.001 0.000 0.892 120 K CB 0.437 32.938 32.500 0.001 0.000 1.102 120 K HN 1.004 nan 8.250 nan 0.000 0.469 121 K N 0.000 120.401 120.400 0.001 0.000 2.780 121 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 121 K CA 0.000 nan 56.287 nan 0.000 0.838 121 K CB 0.000 nan 32.500 nan 0.000 1.064 121 K HN 0.000 nan 8.250 nan 0.000 0.543