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 2xfz_1_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTVAG 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 52.058 52.037 0.035 0.000 0.836 2 A CB 0.000 19.022 19.000 0.037 0.000 0.831 3 R N 1.129 121.652 120.500 0.038 0.000 2.543 3 R HA 0.214 4.554 4.340 -0.000 0.000 0.348 3 R C 0.596 176.925 176.300 0.049 0.000 0.981 3 R CA 0.302 56.427 56.100 0.041 0.000 1.019 3 R CB -0.194 30.126 30.300 0.034 0.000 0.944 3 R HN 0.601 nan 8.270 nan 0.000 0.425 4 I N 1.623 122.229 120.570 0.060 0.000 4.732 4 I HA -0.095 4.075 4.170 -0.000 0.000 0.183 4 I C 2.136 178.298 176.117 0.074 0.000 0.976 4 I CA 0.607 61.950 61.300 0.071 0.000 1.451 4 I CB -0.649 37.402 38.000 0.085 0.000 1.312 4 I HN 0.538 nan 8.210 nan 0.000 0.434 5 A N 0.933 123.806 122.820 0.087 0.000 1.836 5 A HA -0.047 4.273 4.320 -0.000 0.000 0.212 5 A C 2.152 179.779 177.584 0.071 0.000 1.243 5 A CA 2.008 54.099 52.037 0.090 0.000 0.620 5 A CB -1.698 17.367 19.000 0.107 0.000 0.889 5 A HN 0.684 nan 8.150 nan 0.000 0.463 6 G N -2.458 106.383 108.800 0.069 0.000 2.551 6 G HA2 0.196 4.156 3.960 -0.000 0.000 0.214 6 G HA3 0.196 4.156 3.960 -0.000 0.000 0.214 6 G C 0.920 175.845 174.900 0.043 0.000 1.250 6 G CA 1.895 47.026 45.100 0.051 0.000 0.825 6 G HN 0.840 nan 8.290 nan 0.000 0.549 7 V N -0.500 119.440 119.914 0.043 0.000 3.487 7 V HA 0.127 4.247 4.120 -0.000 0.000 0.263 7 V C -0.504 175.616 176.094 0.044 0.000 1.722 7 V CA -0.284 62.038 62.300 0.038 0.000 1.066 7 V CB 0.476 32.315 31.823 0.026 0.000 0.905 7 V HN 0.298 nan 8.190 nan 0.000 0.387 8 E N 1.782 122.014 120.200 0.053 0.000 2.966 8 E HA -0.040 4.310 4.350 -0.000 0.000 0.254 8 E C -0.007 176.636 176.600 0.071 0.000 0.923 8 E CA 0.899 57.338 56.400 0.065 0.000 0.960 8 E CB 0.025 29.780 29.700 0.092 0.000 0.901 8 E HN 0.515 nan 8.360 nan 0.000 0.525 9 I N 5.152 125.761 120.570 0.065 0.000 3.064 9 I HA 0.129 4.299 4.170 -0.000 0.000 0.340 9 I C -1.837 174.327 176.117 0.079 0.000 1.405 9 I CA -1.466 59.872 61.300 0.063 0.000 0.912 9 I CB 0.388 38.414 38.000 0.044 0.000 1.993 9 I HN 0.333 nan 8.210 nan 0.000 0.547 10 P HA 0.082 nan 4.420 nan 0.000 0.238 10 P C 0.152 177.522 177.300 0.117 0.000 1.729 10 P CA 0.121 63.324 63.100 0.171 0.000 1.055 10 P CB -0.176 31.746 31.700 0.370 0.000 1.980 11 R N 1.289 121.836 120.500 0.077 0.000 3.038 11 R HA 0.080 4.420 4.340 -0.000 0.000 0.263 11 R C 1.391 177.721 176.300 0.050 0.000 1.208 11 R CA -0.498 55.633 56.100 0.052 0.000 1.116 11 R CB -0.185 30.139 30.300 0.039 0.000 1.045 11 R HN 0.203 nan 8.270 nan 0.000 0.549 12 N N -0.754 117.966 118.700 0.033 0.000 2.922 12 N HA -0.211 4.529 4.740 -0.000 0.000 0.224 12 N C -0.805 174.718 175.510 0.023 0.000 0.833 12 N CA 1.793 54.860 53.050 0.028 0.000 1.103 12 N CB -0.509 37.999 38.487 0.035 0.000 1.000 12 N HN 0.464 nan 8.380 nan 0.000 0.621 13 K N 2.054 122.468 120.400 0.022 0.000 2.263 13 K HA 0.273 4.593 4.320 -0.000 0.000 0.272 13 K C -0.077 176.504 176.600 -0.032 0.000 1.033 13 K CA -0.465 55.818 56.287 -0.007 0.000 0.884 13 K CB 1.192 33.679 32.500 -0.021 0.000 1.107 13 K HN 0.115 nan 8.250 nan 0.000 0.460 14 R N 1.159 121.640 120.500 -0.031 0.000 2.478 14 R HA -0.133 4.207 4.340 -0.000 0.000 0.277 14 R C 1.475 177.750 176.300 -0.043 0.000 0.913 14 R CA 0.119 56.201 56.100 -0.031 0.000 1.125 14 R CB -0.209 30.073 30.300 -0.031 0.000 0.863 14 R HN 0.548 nan 8.270 nan 0.000 0.426 15 V N -0.285 119.614 119.914 -0.025 0.000 3.099 15 V HA -0.248 3.872 4.120 -0.000 0.000 0.269 15 V C 1.435 177.512 176.094 -0.028 0.000 1.150 15 V CA 2.091 64.379 62.300 -0.019 0.000 1.165 15 V CB -0.700 31.121 31.823 -0.003 0.000 0.756 15 V HN 0.843 nan 8.190 nan 0.000 0.527 16 D N -0.034 120.342 120.400 -0.041 0.000 2.327 16 D HA -0.012 4.628 4.640 -0.000 0.000 0.205 16 D C 1.663 177.914 176.300 -0.082 0.000 0.989 16 D CA 1.103 55.077 54.000 -0.043 0.000 0.873 16 D CB 0.122 40.903 40.800 -0.033 0.000 0.955 16 D HN 0.449 nan 8.370 nan 0.000 0.515 17 V N 0.451 120.285 119.914 -0.133 0.000 3.379 17 V HA 0.285 4.405 4.120 -0.000 0.000 0.249 17 V C 2.254 178.092 176.094 -0.426 0.000 1.184 17 V CA 0.639 62.794 62.300 -0.241 0.000 1.106 17 V CB 0.034 31.719 31.823 -0.229 0.000 0.826 17 V HN 0.283 nan 8.190 nan 0.000 0.465 18 A N -0.212 122.430 122.820 -0.297 0.000 2.264 18 A HA 0.076 4.396 4.320 -0.000 0.000 0.207 18 A C 1.821 179.333 177.584 -0.120 0.000 1.196 18 A CA 0.950 52.833 52.037 -0.256 0.000 0.778 18 A CB -0.298 18.662 19.000 -0.068 0.000 0.779 18 A HN 0.374 nan 8.150 nan 0.000 0.483 19 L N -1.898 119.249 121.223 -0.126 0.000 2.500 19 L HA 0.028 4.368 4.340 -0.000 0.000 0.219 19 L C 2.154 179.020 176.870 -0.008 0.000 1.057 19 L CA 1.460 56.291 54.840 -0.015 0.000 0.854 19 L CB -1.349 40.718 42.059 0.014 0.000 1.078 19 L HN 0.306 nan 8.230 nan 0.000 0.480 20 T N -0.569 113.927 114.554 -0.095 0.000 2.849 20 T HA -0.202 4.148 4.350 -0.000 0.000 0.270 20 T C 1.114 175.909 174.700 0.159 0.000 1.066 20 T CA 0.933 63.017 62.100 -0.026 0.000 1.130 20 T CB -0.417 68.401 68.868 -0.083 0.000 0.864 20 T HN 0.256 nan 8.240 nan 0.000 0.481 21 Y N 1.563 121.875 120.300 0.020 0.000 3.028 21 Y HA 0.380 4.930 4.550 -0.000 0.000 0.381 21 Y C 0.149 176.074 175.900 0.042 0.000 1.139 21 Y CA -0.651 57.467 58.100 0.030 0.000 2.013 21 Y CB -0.835 37.642 38.460 0.027 0.000 2.146 21 Y HN 0.165 nan 8.280 nan 0.000 0.412 22 I N -0.429 120.258 120.570 0.195 0.000 2.710 22 I HA 0.045 4.215 4.170 -0.000 0.000 0.290 22 I C -1.022 175.172 176.117 0.129 0.000 1.318 22 I CA -1.091 60.296 61.300 0.146 0.000 1.045 22 I CB 2.106 40.173 38.000 0.112 0.000 1.307 22 I HN 0.034 nan 8.210 nan 0.000 0.424 23 Y N 5.246 125.557 120.300 0.018 0.000 2.650 23 Y HA 0.388 4.938 4.550 -0.000 0.000 0.342 23 Y C 1.178 177.055 175.900 -0.038 0.000 1.110 23 Y CA 1.439 59.535 58.100 -0.008 0.000 1.438 23 Y CB 0.437 38.895 38.460 -0.003 0.000 1.181 23 Y HN 0.834 nan 8.280 nan 0.000 0.526 24 G N 5.563 114.070 108.800 -0.488 0.000 2.138 24 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.193 24 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.193 24 G C -0.484 174.153 174.900 -0.438 0.000 0.998 24 G CA -0.081 44.723 45.100 -0.493 0.000 0.668 24 G HN 0.640 nan 8.290 nan 0.000 0.516 25 I N 0.969 121.365 120.570 -0.289 0.000 2.540 25 I HA 0.490 4.660 4.170 -0.000 0.000 0.280 25 I C 1.043 177.071 176.117 -0.147 0.000 1.083 25 I CA -0.267 60.886 61.300 -0.246 0.000 1.080 25 I CB 1.240 39.185 38.000 -0.091 0.000 1.205 25 I HN 0.149 nan 8.210 nan 0.000 0.459 26 G N 3.712 112.407 108.800 -0.174 0.000 3.329 26 G HA2 0.135 4.095 3.960 -0.000 0.000 0.180 26 G HA3 0.135 4.095 3.960 -0.000 0.000 0.180 26 G C 0.718 175.574 174.900 -0.072 0.000 1.640 26 G CA 0.188 45.225 45.100 -0.104 0.000 1.018 26 G HN 0.430 nan 8.290 nan 0.000 0.581 27 K N -0.690 119.673 120.400 -0.061 0.000 2.244 27 K HA 0.392 4.712 4.320 -0.000 0.000 0.200 27 K C 2.469 179.052 176.600 -0.029 0.000 1.052 27 K CA 1.205 57.467 56.287 -0.042 0.000 0.980 27 K CB -0.367 32.113 32.500 -0.033 0.000 0.838 27 K HN 0.293 nan 8.250 nan 0.000 0.481 28 A N 1.337 124.135 122.820 -0.037 0.000 1.825 28 A HA -0.124 4.196 4.320 -0.000 0.000 0.214 28 A C 1.980 179.574 177.584 0.017 0.000 1.206 28 A CA 1.580 53.610 52.037 -0.013 0.000 0.609 28 A CB -0.592 18.393 19.000 -0.025 0.000 0.851 28 A HN 0.294 nan 8.150 nan 0.000 0.445 29 R N -0.215 120.262 120.500 -0.039 0.000 2.249 29 R HA -0.095 4.245 4.340 -0.000 0.000 0.230 29 R C 2.194 178.582 176.300 0.146 0.000 1.121 29 R CA 0.888 57.004 56.100 0.027 0.000 0.997 29 R CB -0.488 29.538 30.300 -0.456 0.000 0.867 29 R HN 0.559 nan 8.270 nan 0.000 0.465 30 A N 1.922 124.772 122.820 0.050 0.000 1.832 30 A HA -0.068 4.252 4.320 -0.000 0.000 0.214 30 A C 0.899 178.523 177.584 0.067 0.000 1.242 30 A CA 0.695 52.766 52.037 0.058 0.000 0.603 30 A CB -0.121 18.877 19.000 -0.003 0.000 0.902 30 A HN 0.109 nan 8.150 nan 0.000 0.455 31 K N 0.559 120.979 120.400 0.034 0.000 2.081 31 K HA 0.105 4.425 4.320 -0.000 0.000 0.230 31 K C 0.208 176.835 176.600 0.046 0.000 1.199 31 K CA 0.361 56.664 56.287 0.027 0.000 1.130 31 K CB 0.164 32.668 32.500 0.007 0.000 1.386 31 K HN 0.607 nan 8.250 nan 0.000 0.280 32 E N 0.359 120.599 120.200 0.067 0.000 1.964 32 E HA -0.013 4.337 4.350 -0.000 0.000 0.242 32 E C 0.749 177.373 176.600 0.040 0.000 1.079 32 E CA 0.478 56.923 56.400 0.076 0.000 1.600 32 E CB -0.607 29.184 29.700 0.153 0.000 3.831 32 E HN 0.300 nan 8.360 nan 0.000 0.963 33 A N 2.113 124.999 122.820 0.110 0.000 2.206 33 A HA 0.173 4.493 4.320 -0.000 0.000 0.211 33 A C 2.149 179.697 177.584 -0.061 0.000 1.158 33 A CA 0.519 52.562 52.037 0.010 0.000 0.761 33 A CB -0.400 18.806 19.000 0.343 0.000 0.801 33 A HN 0.222 nan 8.150 nan 0.000 0.473 34 L N -0.055 121.161 121.223 -0.013 0.000 1.961 34 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 34 L C 2.791 179.625 176.870 -0.059 0.000 1.075 34 L CA 1.901 56.728 54.840 -0.022 0.000 0.749 34 L CB -0.902 41.153 42.059 -0.006 0.000 0.890 34 L HN 0.653 nan 8.230 nan 0.000 0.433 35 E N -0.009 120.156 120.200 -0.058 0.000 2.058 35 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 35 E C 1.651 178.183 176.600 -0.113 0.000 0.997 35 E CA 0.929 57.289 56.400 -0.067 0.000 0.801 35 E CB -0.369 29.301 29.700 -0.050 0.000 0.746 35 E HN 0.180 nan 8.360 nan 0.000 0.450 36 K N 0.841 121.136 120.400 -0.174 0.000 2.642 36 K HA -0.077 4.243 4.320 -0.000 0.000 0.194 36 K C 1.130 177.527 176.600 -0.340 0.000 1.039 36 K CA 1.511 57.618 56.287 -0.299 0.000 0.947 36 K CB -0.203 31.994 32.500 -0.506 0.000 0.784 36 K HN 0.584 nan 8.250 nan 0.000 0.491 37 T N -6.599 107.828 114.554 -0.212 0.000 3.252 37 T HA 0.223 4.573 4.350 -0.000 0.000 0.295 37 T C 0.791 175.441 174.700 -0.084 0.000 0.897 37 T CA 0.257 62.266 62.100 -0.152 0.000 0.905 37 T CB 0.670 69.459 68.868 -0.131 0.000 1.202 37 T HN 0.123 nan 8.240 nan 0.000 0.592 38 G N 1.409 110.164 108.800 -0.075 0.000 2.207 38 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.216 38 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.216 38 G C -0.486 174.393 174.900 -0.035 0.000 1.053 38 G CA -0.258 44.813 45.100 -0.048 0.000 0.764 38 G HN 0.576 nan 8.290 nan 0.000 0.495 39 I N 0.345 120.893 120.570 -0.037 0.000 2.474 39 I HA 0.421 4.591 4.170 -0.000 0.000 0.294 39 I C 0.086 176.191 176.117 -0.020 0.000 1.005 39 I CA -1.679 59.607 61.300 -0.023 0.000 1.113 39 I CB 1.849 39.839 38.000 -0.017 0.000 1.289 39 I HN 0.187 nan 8.210 nan 0.000 0.436 40 N N 7.669 126.360 118.700 -0.014 0.000 2.411 40 N HA 0.306 5.046 4.740 -0.000 0.000 0.259 40 N C -2.034 173.469 175.510 -0.011 0.000 1.103 40 N CA -1.669 51.373 53.050 -0.013 0.000 0.954 40 N CB 1.293 39.774 38.487 -0.010 0.000 1.085 40 N HN 0.230 nan 8.380 nan 0.000 0.485 41 P HA -0.161 nan 4.420 nan 0.000 0.216 41 P C 0.625 177.917 177.300 -0.013 0.000 1.153 41 P CA 1.556 64.648 63.100 -0.012 0.000 0.858 41 P CB 0.169 31.862 31.700 -0.012 0.000 0.789 42 A N -0.864 121.950 122.820 -0.011 0.000 1.930 42 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 42 A C 1.114 178.693 177.584 -0.009 0.000 1.175 42 A CA 1.440 53.471 52.037 -0.011 0.000 0.627 42 A CB -1.899 17.096 19.000 -0.009 0.000 0.815 42 A HN 0.321 nan 8.150 nan 0.000 0.443 43 T N 0.213 114.762 114.554 -0.007 0.000 2.928 43 T HA 0.315 4.665 4.350 -0.000 0.000 0.305 43 T C 0.274 174.972 174.700 -0.005 0.000 1.035 43 T CA -0.684 61.413 62.100 -0.005 0.000 1.145 43 T CB 0.469 69.335 68.868 -0.003 0.000 0.963 43 T HN 0.289 nan 8.240 nan 0.000 0.545 44 R N 2.371 122.870 120.500 -0.002 0.000 2.774 44 R HA 0.151 4.491 4.340 -0.000 0.000 0.269 44 R C 1.470 177.772 176.300 0.004 0.000 1.068 44 R CA -0.550 55.550 56.100 -0.000 0.000 1.180 44 R CB 0.076 30.378 30.300 0.004 0.000 1.077 44 R HN 0.595 nan 8.270 nan 0.000 0.513 45 V N 1.765 121.683 119.914 0.007 0.000 3.041 45 V HA -0.134 3.986 4.120 -0.000 0.000 0.260 45 V C 2.282 178.386 176.094 0.017 0.000 1.105 45 V CA 1.295 63.603 62.300 0.014 0.000 1.125 45 V CB -0.592 31.243 31.823 0.021 0.000 0.730 45 V HN 0.695 nan 8.190 nan 0.000 0.479 46 K N 1.727 122.136 120.400 0.016 0.000 2.442 46 K HA -0.153 4.167 4.320 -0.000 0.000 0.198 46 K C -0.418 176.190 176.600 0.013 0.000 1.044 46 K CA 1.534 57.830 56.287 0.016 0.000 0.948 46 K CB 0.007 32.516 32.500 0.015 0.000 0.762 46 K HN 0.774 nan 8.250 nan 0.000 0.472 47 D N 0.253 120.659 120.400 0.011 0.000 2.474 47 D HA 0.173 4.813 4.640 -0.000 0.000 0.234 47 D C -0.844 175.460 176.300 0.007 0.000 1.323 47 D CA -0.523 53.482 54.000 0.009 0.000 0.915 47 D CB 0.009 40.813 40.800 0.007 0.000 1.487 47 D HN 0.144 nan 8.370 nan 0.000 0.524 48 L N -1.836 119.392 121.223 0.008 0.000 2.422 48 L HA 0.843 5.183 4.340 -0.000 0.000 0.264 48 L C -0.277 176.597 176.870 0.007 0.000 0.984 48 L CA -0.952 53.892 54.840 0.007 0.000 0.819 48 L CB 2.095 44.159 42.059 0.008 0.000 1.330 48 L HN -0.017 nan 8.230 nan 0.000 0.410 49 T N 0.805 115.361 114.554 0.005 0.000 2.946 49 T HA -0.015 4.335 4.350 -0.000 0.000 0.312 49 T C 1.023 175.727 174.700 0.007 0.000 1.066 49 T CA 0.240 62.343 62.100 0.005 0.000 1.138 49 T CB 0.745 69.614 68.868 0.002 0.000 1.014 49 T HN 0.806 nan 8.240 nan 0.000 0.544 50 E N 1.644 121.848 120.200 0.007 0.000 2.160 50 E HA -0.114 4.236 4.350 -0.000 0.000 0.195 50 E C 2.249 178.855 176.600 0.009 0.000 0.991 50 E CA 1.330 57.736 56.400 0.009 0.000 0.810 50 E CB -0.434 29.271 29.700 0.008 0.000 0.742 50 E HN 0.714 nan 8.360 nan 0.000 0.466 51 A N 1.139 123.962 122.820 0.006 0.000 1.845 51 A HA -0.243 4.077 4.320 -0.000 0.000 0.215 51 A C 2.022 179.609 177.584 0.005 0.000 1.195 51 A CA 1.623 53.663 52.037 0.004 0.000 0.616 51 A CB -0.558 18.442 19.000 0.001 0.000 0.832 51 A HN 0.215 nan 8.150 nan 0.000 0.443 52 E N -0.233 119.969 120.200 0.004 0.000 2.171 52 E HA -0.148 4.202 4.350 -0.000 0.000 0.197 52 E C 1.950 178.557 176.600 0.011 0.000 0.997 52 E CA 1.220 57.622 56.400 0.003 0.000 0.810 52 E CB -0.426 29.275 29.700 0.002 0.000 0.738 52 E HN 0.427 nan 8.360 nan 0.000 0.467 53 V N 0.946 120.868 119.914 0.014 0.000 2.232 53 V HA -0.301 3.819 4.120 -0.000 0.000 0.241 53 V C 2.372 178.481 176.094 0.025 0.000 1.036 53 V CA 1.877 64.189 62.300 0.021 0.000 0.993 53 V CB -0.759 31.076 31.823 0.019 0.000 0.639 53 V HN 0.120 nan 8.190 nan 0.000 0.459 54 V N 0.170 120.098 119.914 0.022 0.000 2.278 54 V HA -0.357 3.763 4.120 -0.000 0.000 0.251 54 V C 2.525 178.636 176.094 0.027 0.000 1.062 54 V CA 2.598 64.913 62.300 0.024 0.000 1.038 54 V CB -1.011 30.823 31.823 0.018 0.000 0.646 54 V HN 0.538 nan 8.190 nan 0.000 0.447 55 R N -0.629 119.882 120.500 0.019 0.000 2.276 55 R HA -0.198 4.142 4.340 -0.000 0.000 0.243 55 R C 2.081 178.397 176.300 0.027 0.000 1.161 55 R CA 1.375 57.484 56.100 0.016 0.000 1.007 55 R CB -0.145 30.156 30.300 0.002 0.000 0.867 55 R HN 0.452 nan 8.270 nan 0.000 0.472 56 L N 0.925 122.171 121.223 0.039 0.000 2.185 56 L HA -0.028 4.312 4.340 -0.000 0.000 0.198 56 L C 2.235 179.164 176.870 0.099 0.000 1.079 56 L CA 1.632 56.509 54.840 0.063 0.000 0.780 56 L CB -0.915 41.177 42.059 0.054 0.000 0.955 56 L HN 0.254 nan 8.230 nan 0.000 0.462 57 R N -0.143 120.403 120.500 0.076 0.000 2.139 57 R HA -0.177 4.163 4.340 -0.000 0.000 0.243 57 R C 1.534 177.873 176.300 0.064 0.000 1.145 57 R CA 1.301 57.446 56.100 0.074 0.000 0.976 57 R CB -0.660 29.673 30.300 0.055 0.000 0.866 57 R HN 0.363 nan 8.270 nan 0.000 0.449 58 E N 0.985 121.222 120.200 0.060 0.000 2.021 58 E HA -0.252 4.098 4.350 -0.000 0.000 0.200 58 E C 1.732 178.363 176.600 0.051 0.000 1.015 58 E CA 1.576 58.004 56.400 0.047 0.000 0.824 58 E CB -0.790 28.939 29.700 0.047 0.000 0.762 58 E HN 0.393 nan 8.360 nan 0.000 0.454 59 Y N 2.207 122.466 120.300 -0.067 0.000 2.059 59 Y HA -0.324 4.226 4.550 -0.000 0.000 0.244 59 Y C 2.621 178.409 175.900 -0.186 0.000 1.072 59 Y CA 2.249 60.271 58.100 -0.130 0.000 1.055 59 Y CB -1.000 37.392 38.460 -0.114 0.000 0.971 59 Y HN -0.056 nan 8.280 nan 0.000 0.487 60 V N -0.168 119.664 119.914 -0.136 0.000 2.257 60 V HA -0.443 3.677 4.120 -0.000 0.000 0.257 60 V C 2.136 178.144 176.094 -0.143 0.000 1.077 60 V CA 2.757 64.960 62.300 -0.161 0.000 1.063 60 V CB -1.513 30.457 31.823 0.244 0.000 0.664 60 V HN 0.694 nan 8.190 nan 0.000 0.450 61 E N 1.474 121.652 120.200 -0.036 0.000 2.114 61 E HA -0.320 4.030 4.350 -0.000 0.000 0.199 61 E C 1.832 178.389 176.600 -0.071 0.000 1.008 61 E CA 2.401 58.796 56.400 -0.009 0.000 0.810 61 E CB -0.154 29.549 29.700 0.005 0.000 0.739 61 E HN 0.873 nan 8.360 nan 0.000 0.456 62 N N -1.195 117.400 118.700 -0.174 0.000 2.414 62 N HA 0.012 4.752 4.740 -0.000 0.000 0.177 62 N C 1.375 176.676 175.510 -0.349 0.000 1.062 62 N CA 0.893 53.827 53.050 -0.193 0.000 0.890 62 N CB 0.055 38.450 38.487 -0.154 0.000 1.070 62 N HN -0.005 nan 8.380 nan 0.000 0.454 63 T N 0.144 114.283 114.554 -0.691 0.000 2.778 63 T HA -0.098 4.252 4.350 -0.000 0.000 0.269 63 T C 0.025 174.224 174.700 -0.835 0.000 1.050 63 T CA 1.617 63.025 62.100 -1.153 0.000 1.137 63 T CB -0.151 67.345 68.868 -2.285 0.000 0.860 63 T HN 0.477 nan 8.240 nan 0.000 0.468 64 W N -0.046 121.158 121.300 -0.160 0.000 2.751 64 W HA 0.573 5.233 4.660 0.000 0.000 0.442 64 W C -1.876 174.602 176.519 -0.068 0.000 0.975 64 W CA -1.484 55.801 57.345 -0.101 0.000 1.313 64 W CB 0.290 29.691 29.460 -0.099 0.000 1.410 64 W HN -0.101 nan 8.180 nan 0.000 0.636 65 K N 1.387 121.970 120.400 0.305 0.000 2.651 65 K HA 0.623 4.943 4.320 -0.000 0.000 0.259 65 K C -1.188 175.442 176.600 0.049 0.000 1.017 65 K CA -0.774 55.607 56.287 0.156 0.000 0.897 65 K CB 1.296 33.859 32.500 0.105 0.000 1.262 65 K HN 0.863 nan 8.250 nan 0.000 0.460 66 L N 0.923 122.224 121.223 0.130 0.000 2.344 66 L HA -0.151 4.189 4.340 -0.000 0.000 0.542 66 L C -0.502 176.474 176.870 0.177 0.000 1.001 66 L CA 0.169 55.090 54.840 0.136 0.000 1.242 66 L CB -0.374 41.756 42.059 0.118 0.000 1.749 66 L HN 0.934 nan 8.230 nan 0.000 0.902 67 E N 3.268 123.577 120.200 0.181 0.000 2.498 67 E HA 0.360 4.710 4.350 -0.000 0.000 0.252 67 E C 1.303 177.997 176.600 0.157 0.000 1.025 67 E CA 1.661 58.197 56.400 0.227 0.000 0.938 67 E CB 0.562 30.343 29.700 0.135 0.000 0.947 67 E HN 0.689 nan 8.360 nan 0.000 0.478 68 G N 4.295 113.192 108.800 0.161 0.000 4.236 68 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.222 68 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.222 68 G C 0.121 175.079 174.900 0.098 0.000 1.354 68 G CA 0.734 45.840 45.100 0.011 0.000 0.966 68 G HN 0.737 nan 8.290 nan 0.000 0.624 69 E N -1.238 119.017 120.200 0.091 0.000 2.804 69 E HA 0.310 4.660 4.350 -0.000 0.000 0.340 69 E C 0.249 176.885 176.600 0.061 0.000 1.066 69 E CA 0.316 56.763 56.400 0.079 0.000 0.659 69 E CB -0.413 29.320 29.700 0.055 0.000 1.350 69 E HN 0.507 nan 8.360 nan 0.000 0.419 70 L N 2.852 124.194 121.223 0.198 0.000 2.189 70 L HA 0.304 4.644 4.340 -0.000 0.000 0.199 70 L C 2.203 179.226 176.870 0.254 0.000 1.074 70 L CA 0.413 55.364 54.840 0.185 0.000 0.783 70 L CB -0.006 42.105 42.059 0.088 0.000 0.955 70 L HN 0.500 nan 8.230 nan 0.000 0.460 71 R N 0.128 120.901 120.500 0.454 0.000 2.143 71 R HA -0.298 4.042 4.340 -0.000 0.000 0.239 71 R C 2.257 178.620 176.300 0.105 0.000 1.126 71 R CA 2.441 58.689 56.100 0.247 0.000 0.927 71 R CB -0.768 29.474 30.300 -0.098 0.000 0.860 71 R HN 0.572 nan 8.270 nan 0.000 0.433 72 A N 0.297 123.154 122.820 0.061 0.000 1.929 72 A HA -0.335 3.985 4.320 -0.000 0.000 0.221 72 A C 2.077 179.685 177.584 0.039 0.000 1.211 72 A CA 2.205 54.263 52.037 0.035 0.000 0.657 72 A CB -0.786 18.231 19.000 0.028 0.000 0.827 72 A HN 0.644 nan 8.150 nan 0.000 0.462 73 E N -0.557 119.675 120.200 0.054 0.000 2.208 73 E HA -0.063 4.287 4.350 -0.000 0.000 0.193 73 E C 1.694 178.321 176.600 0.044 0.000 0.988 73 E CA 0.966 57.392 56.400 0.043 0.000 0.828 73 E CB -0.053 29.673 29.700 0.044 0.000 0.763 73 E HN 0.437 nan 8.360 nan 0.000 0.478 74 V N 0.770 120.724 119.914 0.066 0.000 2.759 74 V HA -0.164 3.956 4.120 -0.000 0.000 0.256 74 V C 2.223 178.347 176.094 0.050 0.000 1.080 74 V CA 1.385 63.727 62.300 0.069 0.000 1.101 74 V CB -0.625 31.264 31.823 0.110 0.000 0.698 74 V HN 0.327 nan 8.190 nan 0.000 0.477 75 A N 0.803 123.644 122.820 0.035 0.000 1.832 75 A HA 0.072 4.392 4.320 -0.000 0.000 0.214 75 A C 2.484 180.063 177.584 -0.009 0.000 1.204 75 A CA 1.610 53.653 52.037 0.009 0.000 0.606 75 A CB -1.102 17.900 19.000 0.003 0.000 0.849 75 A HN 0.558 nan 8.150 nan 0.000 0.445 76 A N 0.345 123.164 122.820 -0.003 0.000 2.042 76 A HA -0.283 4.037 4.320 -0.000 0.000 0.222 76 A C 1.935 179.510 177.584 -0.014 0.000 1.167 76 A CA 2.022 54.053 52.037 -0.009 0.000 0.649 76 A CB -0.851 18.149 19.000 0.000 0.000 0.809 76 A HN 0.607 nan 8.150 nan 0.000 0.457 77 N N 0.189 118.886 118.700 -0.004 0.000 2.025 77 N HA -0.159 4.581 4.740 -0.000 0.000 0.194 77 N C 1.733 177.223 175.510 -0.034 0.000 1.044 77 N CA 1.958 55.006 53.050 -0.002 0.000 0.851 77 N CB -0.515 37.985 38.487 0.022 0.000 1.036 77 N HN 0.614 nan 8.380 nan 0.000 0.422 78 I N 1.424 121.954 120.570 -0.067 0.000 2.248 78 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 78 I C 2.418 178.428 176.117 -0.178 0.000 1.107 78 I CA 1.246 62.421 61.300 -0.208 0.000 1.373 78 I CB -0.297 37.522 38.000 -0.302 0.000 1.055 78 I HN 0.131 nan 8.210 nan 0.000 0.418 79 K N 1.138 121.474 120.400 -0.106 0.000 2.209 79 K HA -0.186 4.134 4.320 -0.000 0.000 0.204 79 K C 2.369 178.934 176.600 -0.057 0.000 1.048 79 K CA 1.040 57.281 56.287 -0.078 0.000 0.940 79 K CB -0.033 32.437 32.500 -0.050 0.000 0.729 79 K HN 0.231 nan 8.250 nan 0.000 0.451 80 R N 0.574 121.047 120.500 -0.045 0.000 2.090 80 R HA -0.041 4.299 4.340 -0.000 0.000 0.228 80 R C 2.099 178.382 176.300 -0.029 0.000 1.110 80 R CA 0.887 56.971 56.100 -0.026 0.000 0.973 80 R CB -0.133 30.160 30.300 -0.012 0.000 0.869 80 R HN 0.187 nan 8.270 nan 0.000 0.440 81 L N 0.949 122.144 121.223 -0.046 0.000 2.353 81 L HA -0.082 4.258 4.340 -0.000 0.000 0.220 81 L C 2.293 179.132 176.870 -0.051 0.000 1.133 81 L CA 0.486 55.301 54.840 -0.041 0.000 0.798 81 L CB -0.185 41.838 42.059 -0.059 0.000 0.922 81 L HN 0.329 nan 8.230 nan 0.000 0.445 82 M N 0.634 120.194 119.600 -0.066 0.000 2.639 82 M HA -0.014 4.466 4.480 -0.000 0.000 0.220 82 M C 1.052 177.334 176.300 -0.030 0.000 1.155 82 M CA 0.331 55.597 55.300 -0.055 0.000 1.003 82 M CB -0.728 31.832 32.600 -0.066 0.000 1.725 82 M HN 0.252 nan 8.290 nan 0.000 0.489 83 D N 2.465 122.853 120.400 -0.020 0.000 2.207 83 D HA -0.265 4.375 4.640 -0.000 0.000 0.262 83 D C 1.302 177.599 176.300 -0.005 0.000 1.356 83 D CA 1.786 55.780 54.000 -0.009 0.000 1.126 83 D CB -0.381 40.419 40.800 -0.000 0.000 1.921 83 D HN 0.432 nan 8.370 nan 0.000 0.634 84 I N -1.403 119.168 120.570 0.001 0.000 4.439 84 I HA 0.367 4.537 4.170 -0.000 0.000 0.331 84 I C 0.966 177.088 176.117 0.009 0.000 1.345 84 I CA 0.515 61.817 61.300 0.004 0.000 1.193 84 I CB 0.590 38.593 38.000 0.006 0.000 1.221 84 I HN 0.613 nan 8.210 nan 0.000 0.429 85 G N 2.969 111.776 108.800 0.012 0.000 2.299 85 G HA2 0.081 4.041 3.960 -0.000 0.000 0.219 85 G HA3 0.081 4.041 3.960 -0.000 0.000 0.219 85 G C -0.440 174.484 174.900 0.040 0.000 2.786 85 G CA -0.461 44.652 45.100 0.022 0.000 1.025 85 G HN 0.245 nan 8.290 nan 0.000 0.582 86 C N 0.802 120.127 119.300 0.042 0.000 2.411 86 C HA 0.740 5.200 4.460 -0.000 0.000 0.330 86 C C 1.496 176.546 174.990 0.100 0.000 1.224 86 C CA -1.109 57.953 59.018 0.073 0.000 1.770 86 C CB 0.863 28.638 27.740 0.058 0.000 2.297 86 C HN 0.832 nan 8.230 nan 0.000 0.507 87 Y N 1.876 122.189 120.300 0.022 0.000 2.315 87 Y HA -0.093 4.457 4.550 0.000 0.000 0.288 87 Y C 2.485 178.409 175.900 0.040 0.000 1.154 87 Y CA 1.841 59.956 58.100 0.026 0.000 1.229 87 Y CB -0.210 38.262 38.460 0.019 0.000 0.980 87 Y HN 0.760 nan 8.280 nan 0.000 0.540 88 R N -0.907 119.610 120.500 0.028 0.000 2.193 88 R HA 0.012 4.352 4.340 -0.000 0.000 0.213 88 R C 2.451 178.762 176.300 0.019 0.000 1.055 88 R CA 0.729 56.822 56.100 -0.012 0.000 0.995 88 R CB -0.402 29.945 30.300 0.077 0.000 0.893 88 R HN 0.463 nan 8.270 nan 0.000 0.459 89 G N 1.168 109.967 108.800 -0.001 0.000 2.408 89 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.213 89 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.213 89 G C 0.710 175.595 174.900 -0.025 0.000 1.177 89 G CA -0.071 45.019 45.100 -0.017 0.000 0.802 89 G HN 0.003 nan 8.290 nan 0.000 0.533 90 L N -0.550 120.637 121.223 -0.061 0.000 2.476 90 L HA 0.268 4.608 4.340 -0.000 0.000 0.264 90 L C 1.524 178.313 176.870 -0.135 0.000 1.224 90 L CA -0.240 54.556 54.840 -0.074 0.000 0.821 90 L CB 0.413 42.438 42.059 -0.057 0.000 1.101 90 L HN 0.380 nan 8.230 nan 0.000 0.488 91 R N -0.749 119.696 120.500 -0.093 0.000 3.943 91 R HA -0.286 4.054 4.340 -0.000 0.000 0.459 91 R C 1.012 177.294 176.300 -0.029 0.000 0.939 91 R CA 1.864 57.903 56.100 -0.101 0.000 1.515 91 R CB -1.491 28.668 30.300 -0.235 0.000 2.164 91 R HN 0.816 nan 8.270 nan 0.000 0.516 92 H N -0.483 118.516 119.070 -0.117 0.000 2.893 92 H HA 0.268 4.824 4.556 0.000 0.000 0.270 92 H C 1.785 177.078 175.328 -0.058 0.000 1.095 92 H CA -0.201 55.798 56.048 -0.081 0.000 1.186 92 H CB 0.544 30.256 29.762 -0.083 0.000 1.562 92 H HN 0.005 nan 8.280 nan 0.000 0.536 93 R N -0.578 119.952 120.500 0.050 0.000 2.225 93 R HA 0.174 4.514 4.340 -0.000 0.000 0.194 93 R C 1.771 178.074 176.300 0.005 0.000 0.949 93 R CA 0.494 56.592 56.100 -0.003 0.000 1.088 93 R CB 0.370 30.658 30.300 -0.021 0.000 1.106 93 R HN 0.042 nan 8.270 nan 0.000 0.566 94 R N -1.298 119.205 120.500 0.004 0.000 2.064 94 R HA 0.407 4.747 4.340 -0.000 0.000 0.221 94 R C 0.514 176.817 176.300 0.005 0.000 1.136 94 R CA 1.290 57.390 56.100 0.000 0.000 0.980 94 R CB 0.163 30.459 30.300 -0.007 0.000 0.876 94 R HN 0.294 nan 8.270 nan 0.000 0.437 95 G N -0.561 108.241 108.800 0.004 0.000 2.244 95 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.163 95 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.163 95 G C -0.997 173.890 174.900 -0.022 0.000 1.064 95 G CA -0.706 44.394 45.100 -0.000 0.000 0.757 95 G HN -0.015 nan 8.290 nan 0.000 0.484 96 L N 0.454 121.653 121.223 -0.040 0.000 2.303 96 L HA 0.722 5.062 4.340 -0.000 0.000 0.266 96 L C -1.968 174.857 176.870 -0.074 0.000 1.011 96 L CA -2.565 52.248 54.840 -0.046 0.000 0.818 96 L CB 1.493 43.531 42.059 -0.036 0.000 1.326 96 L HN -0.063 nan 8.230 nan 0.000 0.435 97 P HA 0.111 nan 4.420 nan 0.000 0.271 97 P C -0.683 176.583 177.300 -0.057 0.000 1.380 97 P CA 0.056 63.119 63.100 -0.061 0.000 0.992 97 P CB 0.411 32.092 31.700 -0.031 0.000 1.230 98 V N 4.733 124.452 119.914 -0.325 0.000 2.997 98 V HA 0.479 4.599 4.120 -0.000 0.000 0.311 98 V C 1.263 177.281 176.094 -0.127 0.000 1.066 98 V CA -0.347 61.832 62.300 -0.203 0.000 1.039 98 V CB 1.193 32.874 31.823 -0.236 0.000 1.081 98 V HN 0.577 nan 8.190 nan 0.000 0.467 99 R N 0.947 121.415 120.500 -0.055 0.000 2.618 99 R HA 0.210 4.550 4.340 -0.000 0.000 0.057 99 R C 0.355 176.687 176.300 0.054 0.000 0.513 99 R CA 0.436 56.538 56.100 0.003 0.000 0.756 99 R CB -0.575 29.712 30.300 -0.022 0.000 0.845 99 R HN 1.426 nan 8.270 nan 0.000 0.605 100 G N 2.350 111.221 108.800 0.118 0.000 2.256 100 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.218 100 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.218 100 G C -0.405 174.541 174.900 0.077 0.000 0.485 100 G CA 1.052 46.248 45.100 0.159 0.000 1.003 100 G HN 0.460 nan 8.290 nan 0.000 0.360 101 Q N 0.365 120.200 119.800 0.059 0.000 2.943 101 Q HA 0.555 4.895 4.340 -0.000 0.000 0.328 101 Q C 0.016 176.034 176.000 0.029 0.000 0.934 101 Q CA -1.316 54.506 55.803 0.032 0.000 0.782 101 Q CB 1.198 29.944 28.738 0.014 0.000 1.470 101 Q HN 0.325 nan 8.270 nan 0.000 0.503 102 R N 1.612 122.123 120.500 0.018 0.000 2.389 102 R HA 0.174 4.514 4.340 -0.000 0.000 0.295 102 R C 0.349 176.657 176.300 0.012 0.000 1.075 102 R CA 0.454 56.563 56.100 0.015 0.000 1.005 102 R CB 0.444 30.750 30.300 0.010 0.000 0.987 102 R HN 0.905 nan 8.270 nan 0.000 0.452 103 T N -1.021 113.542 114.554 0.015 0.000 3.091 103 T HA 0.151 4.501 4.350 -0.000 0.000 0.277 103 T C 1.175 175.881 174.700 0.010 0.000 0.996 103 T CA -0.394 61.713 62.100 0.012 0.000 0.897 103 T CB 0.224 69.102 68.868 0.016 0.000 1.109 103 T HN 0.524 nan 8.240 nan 0.000 0.534 104 R N 2.124 122.630 120.500 0.010 0.000 2.317 104 R HA 0.225 4.565 4.340 -0.000 0.000 0.208 104 R C -0.085 176.218 176.300 0.005 0.000 0.914 104 R CA 0.819 56.923 56.100 0.008 0.000 1.060 104 R CB 0.095 30.400 30.300 0.008 0.000 1.015 104 R HN 0.552 nan 8.270 nan 0.000 0.498 105 T N -3.421 111.136 114.554 0.005 0.000 2.749 105 T HA 0.280 4.630 4.350 -0.000 0.000 0.310 105 T C -0.718 173.983 174.700 0.002 0.000 1.496 105 T CA -1.010 61.092 62.100 0.003 0.000 1.006 105 T CB 0.816 69.686 68.868 0.003 0.000 1.457 105 T HN 0.174 nan 8.240 nan 0.000 0.497 106 N N 0.528 119.228 118.700 0.000 0.000 1.454 106 N HA -0.267 4.473 4.740 -0.000 0.000 0.096 106 N C 1.243 176.751 175.510 -0.003 0.000 0.754 106 N CA 2.069 55.119 53.050 -0.001 0.000 0.834 106 N CB -1.453 37.033 38.487 -0.001 0.000 0.859 106 N HN 2.275 nan 8.380 nan 0.000 0.752 107 A N -2.575 120.242 122.820 -0.005 0.000 3.469 107 A HA -0.205 4.115 4.320 -0.000 0.000 0.244 107 A C 1.026 178.604 177.584 -0.009 0.000 1.181 107 A CA 1.467 53.499 52.037 -0.008 0.000 1.418 107 A CB -1.491 17.504 19.000 -0.007 0.000 1.060 107 A HN 0.557 nan 8.150 nan 0.000 0.897 108 R N 0.785 121.281 120.500 -0.007 0.000 2.416 108 R HA 0.109 4.449 4.340 -0.000 0.000 0.207 108 R C 1.403 177.698 176.300 -0.008 0.000 1.220 108 R CA 1.526 57.622 56.100 -0.006 0.000 1.194 108 R CB -0.929 29.368 30.300 -0.005 0.000 0.892 108 R HN 0.701 nan 8.270 nan 0.000 0.481 109 T N -2.054 112.494 114.554 -0.011 0.000 2.999 109 T HA 0.197 4.547 4.350 -0.000 0.000 0.247 109 T C 1.551 176.242 174.700 -0.015 0.000 1.012 109 T CA 0.004 62.097 62.100 -0.012 0.000 1.048 109 T CB 0.457 69.317 68.868 -0.013 0.000 1.020 109 T HN 0.151 nan 8.240 nan 0.000 0.478 110 R N 1.603 122.092 120.500 -0.018 0.000 2.074 110 R HA 0.138 4.478 4.340 -0.000 0.000 0.218 110 R C 0.760 177.052 176.300 -0.014 0.000 1.137 110 R CA 0.629 56.716 56.100 -0.021 0.000 0.998 110 R CB 0.085 30.365 30.300 -0.033 0.000 0.895 110 R HN 0.309 nan 8.270 nan 0.000 0.442 111 K N 1.494 121.886 120.400 -0.012 0.000 2.250 111 K HA 0.271 4.591 4.320 -0.000 0.000 0.280 111 K C 0.261 176.857 176.600 -0.007 0.000 1.098 111 K CA -0.277 56.005 56.287 -0.008 0.000 0.916 111 K CB 1.273 33.769 32.500 -0.007 0.000 1.209 111 K HN 0.040 nan 8.250 nan 0.000 0.461 112 G N 4.308 113.104 108.800 -0.006 0.000 3.047 112 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.374 112 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.374 112 G C -1.960 172.938 174.900 -0.005 0.000 1.277 112 G CA -0.814 44.283 45.100 -0.005 0.000 1.153 112 G HN 0.497 nan 8.290 nan 0.000 0.711 113 P HA -0.004 nan 4.420 nan 0.000 0.263 113 P C 0.180 177.478 177.300 -0.003 0.000 1.162 113 P CA 0.462 63.560 63.100 -0.004 0.000 0.758 113 P CB 0.220 31.918 31.700 -0.004 0.000 0.773 114 R N 2.314 122.812 120.500 -0.003 0.000 2.507 114 R HA 0.044 4.384 4.340 -0.000 0.000 0.341 114 R C -0.647 175.652 176.300 -0.002 0.000 0.960 114 R CA 0.246 56.345 56.100 -0.002 0.000 1.032 114 R CB -0.421 29.878 30.300 -0.002 0.000 0.933 114 R HN 0.308 nan 8.270 nan 0.000 0.418 115 K N 3.337 123.737 120.400 -0.002 0.000 2.231 115 K HA 0.132 4.452 4.320 -0.000 0.000 0.255 115 K C -0.372 176.228 176.600 -0.001 0.000 1.108 115 K CA -0.258 56.028 56.287 -0.001 0.000 0.997 115 K CB 1.387 33.886 32.500 -0.002 0.000 1.549 115 K HN 0.511 nan 8.250 nan 0.000 0.419 116 T N 0.295 114.848 114.554 -0.001 0.000 2.788 116 T HA -0.049 4.301 4.350 -0.000 0.000 0.333 116 T C 0.905 175.605 174.700 -0.000 0.000 1.090 116 T CA 0.085 62.185 62.100 -0.000 0.000 1.094 116 T CB 0.886 69.754 68.868 -0.000 0.000 0.999 116 T HN 0.395 nan 8.240 nan 0.000 0.549 117 V N -0.108 119.806 119.914 0.000 0.000 3.777 117 V HA 0.322 4.442 4.120 -0.000 0.000 0.285 117 V C 1.738 177.832 176.094 0.001 0.000 1.668 117 V CA 0.745 63.045 62.300 0.000 0.000 1.178 117 V CB -0.709 31.115 31.823 0.001 0.000 0.962 117 V HN 0.988 nan 8.190 nan 0.000 0.411 118 A N 0.898 123.718 122.820 0.001 0.000 1.909 118 A HA 0.278 4.598 4.320 -0.000 0.000 0.221 118 A C 1.517 179.102 177.584 0.001 0.000 1.223 118 A CA 2.474 54.511 52.037 0.001 0.000 0.658 118 A CB -0.681 18.320 19.000 0.001 0.000 0.831 118 A HN 1.718 nan 8.150 nan 0.000 0.462 119 G N 0.000 108.800 108.800 0.000 0.000 5.446 119 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 119 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 119 G CA 0.000 nan 45.100 nan 0.000 0.502 119 G HN 0.000 nan 8.290 nan 0.000 0.925