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 3i9b_1_P 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 0.000 177.605 177.584 0.035 0.000 1.274 2 A CA 0.000 52.055 52.037 0.030 0.000 0.836 2 A CB 0.000 19.018 19.000 0.030 0.000 0.831 3 R N 2.327 122.846 120.500 0.032 0.000 4.432 3 R HA 0.114 4.454 4.340 -0.000 0.000 0.165 3 R C 1.183 177.507 176.300 0.040 0.000 1.929 3 R CA 0.576 56.696 56.100 0.034 0.000 1.469 3 R CB -1.598 28.719 30.300 0.028 0.000 1.368 3 R HN 0.839 nan 8.270 nan 0.000 0.811 4 I N 0.503 121.101 120.570 0.047 0.000 4.049 4 I HA -0.456 3.714 4.170 -0.000 0.000 0.119 4 I C 1.305 177.456 176.117 0.057 0.000 0.741 4 I CA 2.077 63.410 61.300 0.055 0.000 0.998 4 I CB -0.358 37.679 38.000 0.062 0.000 0.801 4 I HN 0.560 nan 8.210 nan 0.000 0.322 5 A N -0.364 122.493 122.820 0.061 0.000 2.618 5 A HA 0.181 4.501 4.320 -0.000 0.000 0.199 5 A C 1.874 179.486 177.584 0.046 0.000 1.666 5 A CA 0.945 53.018 52.037 0.059 0.000 0.621 5 A CB -1.554 17.484 19.000 0.064 0.000 1.172 5 A HN 0.735 nan 8.150 nan 0.000 0.489 6 G N -1.515 107.311 108.800 0.043 0.000 2.939 6 G HA2 0.401 4.361 3.960 -0.000 0.000 0.216 6 G HA3 0.401 4.361 3.960 -0.000 0.000 0.216 6 G C 0.526 175.447 174.900 0.035 0.000 1.125 6 G CA 0.976 46.096 45.100 0.034 0.000 0.766 6 G HN 1.176 nan 8.290 nan 0.000 0.541 7 V N -2.560 117.380 119.914 0.043 0.000 3.284 7 V HA 0.849 4.969 4.120 -0.000 0.000 0.309 7 V C 0.213 176.335 176.094 0.046 0.000 1.190 7 V CA -0.212 62.115 62.300 0.045 0.000 1.038 7 V CB 2.061 33.918 31.823 0.056 0.000 1.198 7 V HN 0.176 nan 8.190 nan 0.000 0.465 8 E N -1.087 119.141 120.200 0.047 0.000 3.542 8 E HA 0.214 4.564 4.350 -0.000 0.000 0.228 8 E C 0.655 177.288 176.600 0.055 0.000 1.260 8 E CA 0.404 56.832 56.400 0.046 0.000 1.344 8 E CB 0.407 30.128 29.700 0.035 0.000 2.701 8 E HN 0.611 nan 8.360 nan 0.000 0.629 9 I N -0.445 120.153 120.570 0.046 0.000 4.904 9 I HA -0.337 3.833 4.170 -0.000 0.000 0.038 9 I C -1.683 174.473 176.117 0.065 0.000 0.635 9 I CA 1.781 63.110 61.300 0.048 0.000 0.228 9 I CB -3.217 34.812 38.000 0.049 0.000 0.331 9 I HN 0.423 nan 8.210 nan 0.000 0.150 10 P HA -0.146 nan 4.420 nan 0.000 0.039 10 P C 0.314 177.662 177.300 0.079 0.000 0.533 10 P CA 0.933 64.109 63.100 0.126 0.000 1.039 10 P CB -0.204 31.589 31.700 0.155 0.000 1.802 11 R N 2.493 123.030 120.500 0.062 0.000 2.747 11 R HA 0.086 4.426 4.340 -0.000 0.000 0.278 11 R C 0.999 177.326 176.300 0.045 0.000 1.153 11 R CA -0.406 55.721 56.100 0.044 0.000 1.206 11 R CB -0.179 30.141 30.300 0.033 0.000 1.161 11 R HN 0.430 nan 8.270 nan 0.000 0.589 12 N N 1.702 120.422 118.700 0.033 0.000 2.524 12 N HA -0.276 4.464 4.740 -0.000 0.000 0.329 12 N C -0.851 174.681 175.510 0.036 0.000 1.153 12 N CA 1.167 54.234 53.050 0.029 0.000 0.804 12 N CB -0.132 38.369 38.487 0.024 0.000 1.031 12 N HN 0.470 nan 8.380 nan 0.000 0.574 13 K N 2.395 122.814 120.400 0.031 0.000 2.246 13 K HA -0.016 4.304 4.320 -0.000 0.000 0.374 13 K C -0.775 175.828 176.600 0.006 0.000 1.520 13 K CA -0.561 55.743 56.287 0.029 0.000 1.192 13 K CB 0.595 33.131 32.500 0.060 0.000 1.412 13 K HN 0.526 nan 8.250 nan 0.000 0.470 14 R N 1.948 122.446 120.500 -0.003 0.000 3.674 14 R HA -0.155 4.185 4.340 -0.000 0.000 0.132 14 R C 1.439 177.724 176.300 -0.025 0.000 0.646 14 R CA 0.985 57.076 56.100 -0.014 0.000 0.807 14 R CB -0.617 29.670 30.300 -0.022 0.000 1.108 14 R HN 0.552 nan 8.270 nan 0.000 0.268 15 V N 0.663 120.569 119.914 -0.013 0.000 2.324 15 V HA -0.355 3.765 4.120 -0.000 0.000 0.250 15 V C 2.059 178.137 176.094 -0.026 0.000 1.060 15 V CA 2.268 64.562 62.300 -0.009 0.000 1.042 15 V CB -0.602 31.225 31.823 0.006 0.000 0.650 15 V HN 0.816 nan 8.190 nan 0.000 0.450 16 D N 1.302 121.684 120.400 -0.030 0.000 2.123 16 D HA -0.168 4.472 4.640 -0.000 0.000 0.196 16 D C 1.980 178.223 176.300 -0.095 0.000 0.992 16 D CA 1.977 55.952 54.000 -0.041 0.000 0.833 16 D CB -1.084 39.698 40.800 -0.031 0.000 0.954 16 D HN 0.435 nan 8.370 nan 0.000 0.455 17 V N 1.032 120.870 119.914 -0.128 0.000 2.453 17 V HA -0.099 4.021 4.120 -0.000 0.000 0.247 17 V C 2.732 178.594 176.094 -0.387 0.000 1.048 17 V CA 1.302 63.455 62.300 -0.245 0.000 1.049 17 V CB -0.977 30.726 31.823 -0.200 0.000 0.672 17 V HN 0.396 nan 8.190 nan 0.000 0.457 18 A N 0.973 123.663 122.820 -0.216 0.000 1.848 18 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 18 A C 2.152 179.642 177.584 -0.158 0.000 1.220 18 A CA 2.197 54.147 52.037 -0.146 0.000 0.645 18 A CB -0.932 18.052 19.000 -0.027 0.000 0.842 18 A HN 0.349 nan 8.150 nan 0.000 0.451 19 L N -0.560 120.615 121.223 -0.080 0.000 2.040 19 L HA -0.326 4.014 4.340 -0.000 0.000 0.228 19 L C 2.651 179.471 176.870 -0.083 0.000 1.092 19 L CA 2.917 57.730 54.840 -0.045 0.000 0.805 19 L CB -2.363 39.682 42.059 -0.022 0.000 0.905 19 L HN 0.554 nan 8.230 nan 0.000 0.443 20 T N -1.132 113.319 114.554 -0.172 0.000 2.634 20 T HA -0.315 4.035 4.350 -0.000 0.000 0.256 20 T C 1.126 175.792 174.700 -0.057 0.000 1.131 20 T CA 1.741 63.732 62.100 -0.181 0.000 1.149 20 T CB -0.821 67.850 68.868 -0.328 0.000 0.849 20 T HN 0.351 nan 8.240 nan 0.000 0.457 21 Y N 1.690 121.976 120.300 -0.023 0.000 3.238 21 Y HA 0.300 4.850 4.550 -0.000 0.000 0.368 21 Y C 0.272 176.166 175.900 -0.010 0.000 1.038 21 Y CA -0.592 57.495 58.100 -0.021 0.000 2.088 21 Y CB -1.042 37.411 38.460 -0.011 0.000 2.293 21 Y HN 0.248 nan 8.280 nan 0.000 0.402 22 I N -0.588 120.051 120.570 0.116 0.000 2.710 22 I HA 0.031 4.201 4.170 -0.000 0.000 0.290 22 I C -0.981 175.192 176.117 0.095 0.000 1.318 22 I CA -0.975 60.379 61.300 0.091 0.000 1.045 22 I CB 2.028 40.062 38.000 0.057 0.000 1.307 22 I HN 0.074 nan 8.210 nan 0.000 0.424 23 Y N 5.477 125.767 120.300 -0.018 0.000 2.674 23 Y HA 0.369 4.919 4.550 -0.000 0.000 0.354 23 Y C 1.120 176.976 175.900 -0.074 0.000 1.089 23 Y CA 0.648 58.726 58.100 -0.037 0.000 1.444 23 Y CB 0.317 38.764 38.460 -0.022 0.000 1.187 23 Y HN 0.865 nan 8.280 nan 0.000 0.523 24 G N 4.173 113.102 108.800 0.216 0.000 2.200 24 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.145 24 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.145 24 G C -0.249 174.510 174.900 -0.236 0.000 1.021 24 G CA 0.110 45.197 45.100 -0.023 0.000 0.720 24 G HN 0.610 nan 8.290 nan 0.000 0.494 25 I N 0.155 120.625 120.570 -0.166 0.000 3.818 25 I HA 0.663 4.833 4.170 -0.000 0.000 0.242 25 I C 2.030 178.036 176.117 -0.186 0.000 1.111 25 I CA 1.685 62.842 61.300 -0.239 0.000 1.576 25 I CB -0.690 37.222 38.000 -0.146 0.000 1.572 25 I HN 1.203 nan 8.210 nan 0.000 0.450 26 G N 0.918 109.648 108.800 -0.118 0.000 2.562 26 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.250 26 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.250 26 G C 0.674 175.519 174.900 -0.092 0.000 1.269 26 G CA 0.646 45.688 45.100 -0.096 0.000 0.919 26 G HN 0.386 nan 8.290 nan 0.000 0.574 27 K N -0.183 120.175 120.400 -0.071 0.000 2.313 27 K HA 0.613 4.933 4.320 -0.000 0.000 0.197 27 K C 2.772 179.349 176.600 -0.038 0.000 1.061 27 K CA 1.981 58.234 56.287 -0.056 0.000 0.980 27 K CB -0.443 32.032 32.500 -0.042 0.000 0.888 27 K HN 1.098 nan 8.250 nan 0.000 0.502 28 A N 1.503 124.302 122.820 -0.035 0.000 1.825 28 A HA -0.078 4.242 4.320 -0.000 0.000 0.214 28 A C 1.829 179.416 177.584 0.004 0.000 1.206 28 A CA 1.380 53.412 52.037 -0.008 0.000 0.609 28 A CB -0.604 18.393 19.000 -0.005 0.000 0.851 28 A HN 0.313 nan 8.150 nan 0.000 0.445 29 R N 0.107 120.570 120.500 -0.060 0.000 2.417 29 R HA -0.064 4.276 4.340 -0.000 0.000 0.220 29 R C 1.890 178.193 176.300 0.004 0.000 1.128 29 R CA 0.557 56.596 56.100 -0.101 0.000 1.048 29 R CB -0.542 29.405 30.300 -0.588 0.000 0.835 29 R HN 0.562 nan 8.270 nan 0.000 0.483 30 A N 1.862 124.682 122.820 0.000 0.000 1.832 30 A HA -0.088 4.232 4.320 -0.000 0.000 0.214 30 A C 1.790 179.415 177.584 0.069 0.000 1.242 30 A CA 0.770 52.819 52.037 0.020 0.000 0.603 30 A CB -0.123 18.860 19.000 -0.027 0.000 0.902 30 A HN 0.124 nan 8.150 nan 0.000 0.455 31 K N -0.094 120.334 120.400 0.048 0.000 2.283 31 K HA -0.081 4.239 4.320 -0.000 0.000 0.202 31 K C 1.766 178.412 176.600 0.078 0.000 1.048 31 K CA 0.914 57.231 56.287 0.050 0.000 0.948 31 K CB 0.006 32.521 32.500 0.026 0.000 0.742 31 K HN 0.516 nan 8.250 nan 0.000 0.458 32 E N 1.416 121.689 120.200 0.122 0.000 2.274 32 E HA -0.108 4.242 4.350 -0.000 0.000 0.194 32 E C 1.611 178.333 176.600 0.203 0.000 0.996 32 E CA 0.741 57.235 56.400 0.156 0.000 0.840 32 E CB 0.177 30.004 29.700 0.211 0.000 0.772 32 E HN 0.263 nan 8.360 nan 0.000 0.491 33 A N 1.347 124.329 122.820 0.270 0.000 1.855 33 A HA -0.082 4.238 4.320 -0.000 0.000 0.213 33 A C 2.375 180.017 177.584 0.097 0.000 1.195 33 A CA 1.230 53.462 52.037 0.326 0.000 0.610 33 A CB -0.812 18.454 19.000 0.442 0.000 0.837 33 A HN 0.313 nan 8.150 nan 0.000 0.444 34 L N -0.617 120.652 121.223 0.077 0.000 2.131 34 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 34 L C 2.174 179.029 176.870 -0.025 0.000 1.092 34 L CA 2.213 57.064 54.840 0.018 0.000 0.759 34 L CB -1.009 41.064 42.059 0.023 0.000 0.903 34 L HN 0.548 nan 8.230 nan 0.000 0.435 35 E N 1.673 121.865 120.200 -0.014 0.000 2.046 35 E HA -0.256 4.094 4.350 -0.000 0.000 0.190 35 E C 2.043 178.588 176.600 -0.090 0.000 0.982 35 E CA 1.317 57.697 56.400 -0.033 0.000 0.800 35 E CB -0.279 29.419 29.700 -0.004 0.000 0.756 35 E HN 0.375 nan 8.360 nan 0.000 0.449 36 K N -0.462 119.852 120.400 -0.144 0.000 2.487 36 K HA 0.116 4.436 4.320 -0.000 0.000 0.192 36 K C 0.467 176.759 176.600 -0.514 0.000 1.027 36 K CA 0.971 57.073 56.287 -0.308 0.000 1.054 36 K CB 0.076 32.369 32.500 -0.345 0.000 0.824 36 K HN 0.223 nan 8.250 nan 0.000 0.510 37 T N -1.077 113.269 114.554 -0.346 0.000 3.058 37 T HA 0.206 4.556 4.350 -0.000 0.000 0.278 37 T C 0.015 174.632 174.700 -0.139 0.000 0.974 37 T CA 0.079 62.007 62.100 -0.286 0.000 0.893 37 T CB 0.948 69.698 68.868 -0.197 0.000 1.138 37 T HN 0.231 nan 8.240 nan 0.000 0.529 38 G N 3.106 111.839 108.800 -0.110 0.000 2.438 38 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.272 38 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.272 38 G C -0.282 174.593 174.900 -0.042 0.000 0.991 38 G CA 0.170 45.230 45.100 -0.065 0.000 1.348 38 G HN 0.719 nan 8.290 nan 0.000 0.483 39 I N -2.006 118.547 120.570 -0.030 0.000 2.842 39 I HA 0.454 4.624 4.170 -0.000 0.000 0.297 39 I C -0.446 175.667 176.117 -0.007 0.000 1.380 39 I CA -1.605 59.687 61.300 -0.013 0.000 1.018 39 I CB 2.028 40.025 38.000 -0.004 0.000 1.311 39 I HN 0.147 nan 8.210 nan 0.000 0.439 40 N N 5.600 124.298 118.700 -0.004 0.000 2.488 40 N HA 0.357 5.097 4.740 -0.000 0.000 0.274 40 N C -1.614 173.896 175.510 0.000 0.000 1.111 40 N CA -1.784 51.265 53.050 -0.002 0.000 0.974 40 N CB 1.287 39.773 38.487 -0.002 0.000 1.089 40 N HN 0.444 nan 8.380 nan 0.000 0.465 41 P HA -0.023 nan 4.420 nan 0.000 0.219 41 P C 0.292 177.589 177.300 -0.006 0.000 1.154 41 P CA 0.749 63.848 63.100 -0.002 0.000 0.826 41 P CB 0.138 31.836 31.700 -0.003 0.000 0.795 42 A N 0.197 123.014 122.820 -0.004 0.000 2.252 42 A HA 0.120 4.440 4.320 -0.000 0.000 0.207 42 A C 0.981 178.565 177.584 -0.002 0.000 1.194 42 A CA 0.393 52.428 52.037 -0.004 0.000 0.809 42 A CB -1.413 17.585 19.000 -0.003 0.000 0.814 42 A HN 0.343 nan 8.150 nan 0.000 0.482 43 T N -2.421 112.133 114.554 -0.000 0.000 2.913 43 T HA 0.389 4.739 4.350 -0.000 0.000 0.287 43 T C 1.212 175.915 174.700 0.004 0.000 1.008 43 T CA -0.766 61.335 62.100 0.002 0.000 1.067 43 T CB 1.145 70.015 68.868 0.003 0.000 0.996 43 T HN 0.419 nan 8.240 nan 0.000 0.513 44 R N 1.174 121.678 120.500 0.007 0.000 2.487 44 R HA -0.262 4.078 4.340 -0.000 0.000 0.192 44 R C 1.206 177.513 176.300 0.012 0.000 0.995 44 R CA 2.073 58.179 56.100 0.010 0.000 0.645 44 R CB -1.667 28.640 30.300 0.011 0.000 0.840 44 R HN 0.714 nan 8.270 nan 0.000 0.351 45 V N -1.491 118.432 119.914 0.015 0.000 0.350 45 V HA -0.219 3.901 4.120 -0.000 0.000 0.092 45 V C -0.069 176.038 176.094 0.022 0.000 2.839 45 V CA 0.942 63.254 62.300 0.019 0.000 3.865 45 V CB -1.080 30.756 31.823 0.022 0.000 1.108 45 V HN 0.666 nan 8.190 nan 0.000 1.168 46 K N 3.490 123.902 120.400 0.020 0.000 2.258 46 K HA -0.060 4.260 4.320 -0.000 0.000 0.266 46 K C 0.195 176.806 176.600 0.018 0.000 1.204 46 K CA 1.281 57.580 56.287 0.020 0.000 1.206 46 K CB -0.593 31.917 32.500 0.017 0.000 0.854 46 K HN 0.475 nan 8.250 nan 0.000 0.453 47 D N 4.837 125.249 120.400 0.020 0.000 8.011 47 D HA -0.187 4.453 4.640 -0.000 0.000 0.190 47 D C -0.103 176.207 176.300 0.016 0.000 1.409 47 D CA 0.406 54.417 54.000 0.019 0.000 0.930 47 D CB 0.093 40.905 40.800 0.019 0.000 1.692 47 D HN 0.449 nan 8.370 nan 0.000 0.965 48 L N 1.253 122.485 121.223 0.015 0.000 2.859 48 L HA 0.117 4.457 4.340 -0.000 0.000 0.181 48 L C 1.428 178.305 176.870 0.012 0.000 1.196 48 L CA 0.121 54.968 54.840 0.012 0.000 1.062 48 L CB -0.626 41.440 42.059 0.011 0.000 1.961 48 L HN 0.299 nan 8.230 nan 0.000 0.507 49 T N 1.215 115.775 114.554 0.009 0.000 2.386 49 T HA -0.158 4.192 4.350 -0.000 0.000 0.219 49 T C 1.408 176.115 174.700 0.011 0.000 1.082 49 T CA 0.351 62.456 62.100 0.009 0.000 1.319 49 T CB -0.211 68.660 68.868 0.006 0.000 1.052 49 T HN 0.542 nan 8.240 nan 0.000 0.474 50 E N 4.447 124.654 120.200 0.011 0.000 2.086 50 E HA -0.231 4.119 4.350 -0.000 0.000 0.200 50 E C 2.151 178.760 176.600 0.014 0.000 1.012 50 E CA 1.924 58.332 56.400 0.014 0.000 0.812 50 E CB -0.800 28.907 29.700 0.012 0.000 0.743 50 E HN 0.917 nan 8.360 nan 0.000 0.453 51 A N 1.627 124.454 122.820 0.011 0.000 1.859 51 A HA -0.305 4.015 4.320 -0.000 0.000 0.218 51 A C 2.056 179.647 177.584 0.013 0.000 1.242 51 A CA 2.541 54.584 52.037 0.010 0.000 0.661 51 A CB -1.120 17.883 19.000 0.005 0.000 0.842 51 A HN 0.478 nan 8.150 nan 0.000 0.455 52 E N -0.606 119.600 120.200 0.010 0.000 2.233 52 E HA -0.177 4.173 4.350 -0.000 0.000 0.199 52 E C 1.927 178.541 176.600 0.023 0.000 1.004 52 E CA 1.337 57.744 56.400 0.012 0.000 0.819 52 E CB -0.509 29.196 29.700 0.009 0.000 0.738 52 E HN 0.485 nan 8.360 nan 0.000 0.478 53 V N 0.771 120.700 119.914 0.025 0.000 2.244 53 V HA -0.230 3.890 4.120 -0.000 0.000 0.244 53 V C 2.386 178.505 176.094 0.041 0.000 1.042 53 V CA 1.467 63.788 62.300 0.034 0.000 1.006 53 V CB -0.538 31.303 31.823 0.029 0.000 0.641 53 V HN 0.123 nan 8.190 nan 0.000 0.446 54 V N -0.108 119.826 119.914 0.034 0.000 2.380 54 V HA -0.298 3.822 4.120 -0.000 0.000 0.251 54 V C 2.611 178.734 176.094 0.048 0.000 1.063 54 V CA 2.147 64.470 62.300 0.037 0.000 1.055 54 V CB -0.872 30.967 31.823 0.027 0.000 0.657 54 V HN 0.445 nan 8.190 nan 0.000 0.455 55 R N -0.704 119.822 120.500 0.044 0.000 2.061 55 R HA -0.086 4.254 4.340 -0.000 0.000 0.230 55 R C 2.358 178.715 176.300 0.095 0.000 1.140 55 R CA 1.417 57.549 56.100 0.054 0.000 0.940 55 R CB -0.576 29.738 30.300 0.023 0.000 0.839 55 R HN 0.337 nan 8.270 nan 0.000 0.429 56 L N 1.364 122.638 121.223 0.086 0.000 2.129 56 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 56 L C 1.953 178.914 176.870 0.151 0.000 1.087 56 L CA 1.773 56.689 54.840 0.127 0.000 0.757 56 L CB -0.460 41.654 42.059 0.093 0.000 0.896 56 L HN 0.153 nan 8.230 nan 0.000 0.434 57 R N -0.081 120.484 120.500 0.107 0.000 2.064 57 R HA -0.137 4.203 4.340 -0.000 0.000 0.228 57 R C 2.165 178.523 176.300 0.096 0.000 1.144 57 R CA 1.771 57.929 56.100 0.096 0.000 0.932 57 R CB -0.280 30.060 30.300 0.067 0.000 0.833 57 R HN 0.407 nan 8.270 nan 0.000 0.429 58 E N -0.544 119.705 120.200 0.082 0.000 2.097 58 E HA -0.276 4.074 4.350 -0.000 0.000 0.196 58 E C 1.802 178.438 176.600 0.060 0.000 1.000 58 E CA 1.510 57.946 56.400 0.061 0.000 0.804 58 E CB -0.243 29.490 29.700 0.054 0.000 0.740 58 E HN 0.321 nan 8.360 nan 0.000 0.454 59 Y N 1.175 121.463 120.300 -0.021 0.000 2.128 59 Y HA -0.250 4.300 4.550 -0.000 0.000 0.284 59 Y C 2.040 177.882 175.900 -0.096 0.000 1.154 59 Y CA 1.270 59.324 58.100 -0.077 0.000 1.149 59 Y CB -0.236 38.188 38.460 -0.060 0.000 0.976 59 Y HN -0.166 nan 8.280 nan 0.000 0.505 60 V N -0.046 119.887 119.914 0.030 0.000 2.300 60 V HA -0.202 3.918 4.120 -0.000 0.000 0.241 60 V C 2.172 178.389 176.094 0.205 0.000 1.034 60 V CA 1.830 64.254 62.300 0.207 0.000 1.021 60 V CB -0.809 31.239 31.823 0.375 0.000 0.662 60 V HN 0.307 nan 8.190 nan 0.000 0.458 61 E N 0.269 120.545 120.200 0.127 0.000 2.284 61 E HA -0.221 4.129 4.350 -0.000 0.000 0.200 61 E C 1.236 177.869 176.600 0.054 0.000 1.008 61 E CA 1.507 57.964 56.400 0.096 0.000 0.829 61 E CB 0.099 29.837 29.700 0.064 0.000 0.744 61 E HN 0.736 nan 8.360 nan 0.000 0.491 62 N N -1.914 116.768 118.700 -0.030 0.000 2.625 62 N HA 0.201 4.941 4.740 -0.000 0.000 0.276 62 N C 0.449 175.817 175.510 -0.237 0.000 1.326 62 N CA 0.464 53.457 53.050 -0.095 0.000 0.816 62 N CB -0.251 38.169 38.487 -0.111 0.000 1.213 62 N HN -0.146 nan 8.380 nan 0.000 0.393 63 T N 0.262 114.580 114.554 -0.394 0.000 13.618 63 T HA -0.275 4.075 4.350 -0.000 0.000 0.415 63 T C 0.340 174.828 174.700 -0.352 0.000 1.445 63 T CA 2.409 64.140 62.100 -0.615 0.000 2.324 63 T CB -1.717 66.290 68.868 -1.435 0.000 2.756 63 T HN 0.566 nan 8.240 nan 0.000 0.458 64 W N 4.647 125.857 121.300 -0.150 0.000 1.589 64 W HA 0.514 5.174 4.660 0.000 0.000 0.355 64 W C 0.565 177.039 176.519 -0.074 0.000 1.652 64 W CA -0.571 56.719 57.345 -0.092 0.000 1.851 64 W CB -0.207 29.206 29.460 -0.080 0.000 1.476 64 W HN 0.730 nan 8.180 nan 0.000 0.789 65 K N 0.625 121.191 120.400 0.275 0.000 2.376 65 K HA 0.729 5.049 4.320 -0.000 0.000 0.257 65 K C -1.201 175.424 176.600 0.040 0.000 0.939 65 K CA -0.855 55.502 56.287 0.117 0.000 0.809 65 K CB 1.383 33.913 32.500 0.049 0.000 1.121 65 K HN 0.490 nan 8.250 nan 0.000 0.425 66 L N -1.497 119.739 121.223 0.023 0.000 2.397 66 L HA 0.685 5.025 4.340 -0.000 0.000 0.251 66 L C -0.062 176.785 176.870 -0.040 0.000 1.064 66 L CA -0.968 53.849 54.840 -0.037 0.000 0.859 66 L CB 0.307 42.340 42.059 -0.044 0.000 1.468 66 L HN 0.813 nan 8.230 nan 0.000 0.411 67 E N 0.176 120.347 120.200 -0.049 0.000 3.582 67 E HA -0.146 4.204 4.350 -0.000 0.000 0.231 67 E C 1.228 177.779 176.600 -0.082 0.000 1.450 67 E CA 2.105 58.486 56.400 -0.031 0.000 2.201 67 E CB -1.374 28.331 29.700 0.009 0.000 2.094 67 E HN 1.297 nan 8.360 nan 0.000 0.494 68 G N 0.026 108.801 108.800 -0.043 0.000 2.657 68 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.224 68 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.224 68 G C 1.163 176.021 174.900 -0.070 0.000 1.086 68 G CA 1.819 46.889 45.100 -0.051 0.000 0.730 68 G HN 0.502 nan 8.290 nan 0.000 0.602 69 E N 0.179 120.340 120.200 -0.065 0.000 1.987 69 E HA -0.118 4.232 4.350 -0.000 0.000 0.200 69 E C 2.688 179.230 176.600 -0.097 0.000 0.990 69 E CA 1.034 57.397 56.400 -0.061 0.000 0.859 69 E CB -0.257 29.422 29.700 -0.035 0.000 0.805 69 E HN 0.202 nan 8.360 nan 0.000 0.499 70 L N 0.638 121.789 121.223 -0.121 0.000 2.151 70 L HA -0.208 4.132 4.340 -0.000 0.000 0.215 70 L C 2.120 178.860 176.870 -0.217 0.000 1.084 70 L CA 1.879 56.626 54.840 -0.154 0.000 0.764 70 L CB -1.763 40.192 42.059 -0.173 0.000 0.891 70 L HN 0.135 nan 8.230 nan 0.000 0.435 71 R N 1.114 121.436 120.500 -0.296 0.000 2.080 71 R HA -0.018 4.322 4.340 -0.000 0.000 0.236 71 R C 2.589 178.804 176.300 -0.142 0.000 1.137 71 R CA 2.095 58.021 56.100 -0.290 0.000 0.943 71 R CB -0.997 29.148 30.300 -0.259 0.000 0.846 71 R HN 0.603 nan 8.270 nan 0.000 0.431 72 A N 0.336 123.095 122.820 -0.102 0.000 2.186 72 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 72 A C 1.939 179.489 177.584 -0.058 0.000 1.159 72 A CA 1.433 53.433 52.037 -0.063 0.000 0.680 72 A CB -0.322 18.650 19.000 -0.048 0.000 0.787 72 A HN 0.320 nan 8.150 nan 0.000 0.467 73 E N -0.350 119.806 120.200 -0.074 0.000 2.206 73 E HA -0.007 4.343 4.350 -0.000 0.000 0.195 73 E C 1.775 178.341 176.600 -0.057 0.000 0.935 73 E CA 0.898 57.263 56.400 -0.059 0.000 0.875 73 E CB 0.110 29.777 29.700 -0.056 0.000 0.841 73 E HN 0.286 nan 8.360 nan 0.000 0.477 74 V N 1.704 121.573 119.914 -0.075 0.000 2.688 74 V HA -0.220 3.900 4.120 -0.000 0.000 0.256 74 V C 2.431 178.506 176.094 -0.031 0.000 1.084 74 V CA 1.737 64.007 62.300 -0.050 0.000 1.103 74 V CB -0.706 31.082 31.823 -0.058 0.000 0.688 74 V HN 0.295 nan 8.190 nan 0.000 0.480 75 A N -0.284 122.513 122.820 -0.038 0.000 1.935 75 A HA 0.177 4.497 4.320 -0.000 0.000 0.214 75 A C 2.392 179.952 177.584 -0.041 0.000 1.178 75 A CA 1.364 53.384 52.037 -0.027 0.000 0.640 75 A CB -0.497 18.490 19.000 -0.022 0.000 0.825 75 A HN 0.504 nan 8.150 nan 0.000 0.447 76 A N 0.267 123.062 122.820 -0.042 0.000 1.898 76 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 76 A C 1.989 179.542 177.584 -0.051 0.000 1.181 76 A CA 1.630 53.642 52.037 -0.042 0.000 0.620 76 A CB -0.661 18.317 19.000 -0.035 0.000 0.819 76 A HN 0.489 nan 8.150 nan 0.000 0.442 77 N N 0.108 118.778 118.700 -0.050 0.000 2.192 77 N HA -0.118 4.622 4.740 -0.000 0.000 0.188 77 N C 1.492 176.947 175.510 -0.092 0.000 1.013 77 N CA 1.478 54.495 53.050 -0.055 0.000 0.863 77 N CB -0.273 38.190 38.487 -0.040 0.000 0.990 77 N HN 0.594 nan 8.380 nan 0.000 0.430 78 I N -0.034 120.470 120.570 -0.109 0.000 3.030 78 I HA -0.064 4.106 4.170 -0.000 0.000 0.270 78 I C 1.993 178.011 176.117 -0.165 0.000 1.211 78 I CA 0.334 61.511 61.300 -0.205 0.000 1.479 78 I CB 0.026 37.925 38.000 -0.167 0.000 1.105 78 I HN -0.129 nan 8.210 nan 0.000 0.447 79 K N 1.345 121.688 120.400 -0.095 0.000 2.486 79 K HA 0.011 4.331 4.320 -0.000 0.000 0.194 79 K C 1.908 178.468 176.600 -0.067 0.000 1.033 79 K CA 0.479 56.725 56.287 -0.068 0.000 1.004 79 K CB 0.024 32.497 32.500 -0.045 0.000 0.798 79 K HN 0.316 nan 8.250 nan 0.000 0.495 80 R N -0.033 120.419 120.500 -0.080 0.000 2.061 80 R HA -0.063 4.277 4.340 -0.000 0.000 0.230 80 R C 1.778 178.040 176.300 -0.063 0.000 1.140 80 R CA 1.176 57.238 56.100 -0.063 0.000 0.940 80 R CB -0.283 29.980 30.300 -0.063 0.000 0.839 80 R HN 0.006 nan 8.270 nan 0.000 0.429 81 L N 0.974 122.142 121.223 -0.092 0.000 2.622 81 L HA -0.054 4.286 4.340 -0.000 0.000 0.233 81 L C 2.044 178.880 176.870 -0.056 0.000 1.156 81 L CA 0.696 55.491 54.840 -0.075 0.000 0.866 81 L CB -0.617 41.377 42.059 -0.108 0.000 0.980 81 L HN 0.285 nan 8.230 nan 0.000 0.448 82 M N 0.880 120.446 119.600 -0.056 0.000 2.697 82 M HA -0.193 4.287 4.480 -0.000 0.000 0.275 82 M C 1.832 178.119 176.300 -0.021 0.000 1.103 82 M CA 2.175 57.453 55.300 -0.036 0.000 1.077 82 M CB -0.615 31.964 32.600 -0.035 0.000 1.180 82 M HN 0.556 nan 8.290 nan 0.000 0.513 83 D N 0.550 120.939 120.400 -0.018 0.000 1.968 83 D HA -0.327 4.313 4.640 -0.000 0.000 0.610 83 D C 0.977 177.274 176.300 -0.005 0.000 0.770 83 D CA 3.075 57.068 54.000 -0.011 0.000 1.714 83 D CB -0.959 39.835 40.800 -0.011 0.000 0.305 83 D HN 0.718 nan 8.370 nan 0.000 0.353 84 I N -0.366 120.202 120.570 -0.002 0.000 2.795 84 I HA 0.297 4.467 4.170 -0.000 0.000 0.314 84 I C 1.226 177.347 176.117 0.008 0.000 1.502 84 I CA -0.221 61.082 61.300 0.005 0.000 0.781 84 I CB 0.708 38.712 38.000 0.007 0.000 1.902 84 I HN 0.359 nan 8.210 nan 0.000 0.681 85 G N 1.463 110.263 108.800 -0.000 0.000 3.269 85 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.267 85 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.267 85 G C 1.068 175.981 174.900 0.022 0.000 1.280 85 G CA 0.361 45.461 45.100 -0.000 0.000 0.962 85 G HN 0.609 nan 8.290 nan 0.000 0.648 86 C N -1.590 117.727 119.300 0.029 0.000 1.616 86 C HA 0.343 4.803 4.460 -0.000 0.000 0.207 86 C C 1.900 176.961 174.990 0.119 0.000 3.063 86 C CA 0.862 59.923 59.018 0.071 0.000 1.772 86 C CB -0.737 27.048 27.740 0.075 0.000 2.018 86 C HN 0.767 nan 8.230 nan 0.000 0.303 87 Y N 0.966 121.276 120.300 0.017 0.000 2.441 87 Y HA 0.249 4.799 4.550 0.000 0.000 0.288 87 Y C 2.765 178.691 175.900 0.042 0.000 1.118 87 Y CA 1.421 59.536 58.100 0.025 0.000 1.215 87 Y CB -0.731 37.741 38.460 0.021 0.000 1.118 87 Y HN 0.586 nan 8.280 nan 0.000 0.547 88 R N 0.228 120.666 120.500 -0.103 0.000 2.293 88 R HA -0.038 4.302 4.340 -0.000 0.000 0.219 88 R C 1.958 178.220 176.300 -0.064 0.000 1.091 88 R CA 1.299 57.311 56.100 -0.146 0.000 1.004 88 R CB -0.535 29.760 30.300 -0.008 0.000 0.865 88 R HN 0.521 nan 8.270 nan 0.000 0.469 89 G N 0.086 108.845 108.800 -0.069 0.000 2.441 89 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.212 89 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.212 89 G C 1.296 176.187 174.900 -0.014 0.000 1.164 89 G CA -0.014 45.055 45.100 -0.052 0.000 0.811 89 G HN 0.200 nan 8.290 nan 0.000 0.535 90 L N 0.433 121.627 121.223 -0.048 0.000 2.042 90 L HA -0.071 4.269 4.340 -0.000 0.000 0.210 90 L C 2.965 179.797 176.870 -0.063 0.000 1.076 90 L CA 0.797 55.619 54.840 -0.030 0.000 0.749 90 L CB -0.270 41.794 42.059 0.008 0.000 0.893 90 L HN 0.056 nan 8.230 nan 0.000 0.432 91 R N -0.686 119.702 120.500 -0.187 0.000 2.303 91 R HA -0.164 4.176 4.340 -0.000 0.000 0.225 91 R C 1.810 178.047 176.300 -0.106 0.000 1.114 91 R CA 1.099 57.085 56.100 -0.191 0.000 1.007 91 R CB -0.924 29.166 30.300 -0.349 0.000 0.861 91 R HN 0.512 nan 8.270 nan 0.000 0.471 92 H N -0.916 118.087 119.070 -0.111 0.000 2.451 92 H HA 0.146 4.702 4.556 -0.000 0.000 0.294 92 H C 1.869 177.168 175.328 -0.048 0.000 1.028 92 H CA 0.709 56.716 56.048 -0.068 0.000 1.349 92 H CB 0.243 29.971 29.762 -0.057 0.000 1.444 92 H HN -0.151 nan 8.280 nan 0.000 0.538 93 R N 0.396 120.943 120.500 0.078 0.000 2.189 93 R HA 0.022 4.362 4.340 -0.000 0.000 0.218 93 R C 1.535 177.842 176.300 0.011 0.000 1.074 93 R CA 0.702 56.824 56.100 0.036 0.000 0.991 93 R CB 0.037 30.353 30.300 0.026 0.000 0.883 93 R HN 0.046 nan 8.270 nan 0.000 0.457 94 R N -1.005 119.492 120.500 -0.005 0.000 2.393 94 R HA 0.168 4.508 4.340 -0.000 0.000 0.244 94 R C 0.818 177.101 176.300 -0.029 0.000 0.920 94 R CA 0.793 56.886 56.100 -0.012 0.000 1.076 94 R CB -0.075 30.219 30.300 -0.011 0.000 1.119 94 R HN 0.238 nan 8.270 nan 0.000 0.524 95 G N 0.623 109.398 108.800 -0.041 0.000 2.216 95 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.269 95 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.269 95 G C 0.191 175.038 174.900 -0.089 0.000 0.981 95 G CA 1.134 46.195 45.100 -0.065 0.000 0.658 95 G HN 0.308 nan 8.290 nan 0.000 0.539 96 L N 1.471 122.644 121.223 -0.082 0.000 2.475 96 L HA 0.353 4.693 4.340 -0.000 0.000 0.253 96 L C -1.258 175.542 176.870 -0.117 0.000 1.198 96 L CA -1.973 52.821 54.840 -0.077 0.000 0.814 96 L CB 0.012 42.043 42.059 -0.046 0.000 1.134 96 L HN -0.044 nan 8.230 nan 0.000 0.478 97 P HA -0.003 nan 4.420 nan 0.000 0.268 97 P C 0.531 177.768 177.300 -0.105 0.000 1.204 97 P CA -0.043 63.001 63.100 -0.093 0.000 0.768 97 P CB 1.245 32.916 31.700 -0.047 0.000 0.842 98 V N 3.774 123.613 119.914 -0.125 0.000 2.273 98 V HA -0.067 4.053 4.120 -0.000 0.000 0.242 98 V C 1.892 177.965 176.094 -0.036 0.000 1.035 98 V CA 1.309 63.543 62.300 -0.110 0.000 1.013 98 V CB -0.862 30.926 31.823 -0.060 0.000 0.652 98 V HN 0.597 nan 8.190 nan 0.000 0.452 99 R N 2.158 122.656 120.500 -0.003 0.000 4.432 99 R HA 0.018 4.358 4.340 -0.000 0.000 0.165 99 R C 0.749 177.079 176.300 0.051 0.000 1.929 99 R CA 0.453 56.573 56.100 0.034 0.000 1.469 99 R CB -1.217 29.097 30.300 0.023 0.000 1.368 99 R HN 0.520 nan 8.270 nan 0.000 0.811 100 G N 3.388 112.244 108.800 0.094 0.000 2.629 100 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.334 100 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.334 100 G C -0.199 174.740 174.900 0.066 0.000 0.208 100 G CA 0.522 45.694 45.100 0.120 0.000 1.166 100 G HN 0.645 nan 8.290 nan 0.000 0.475 101 Q N 0.401 120.226 119.800 0.042 0.000 2.823 101 Q HA 0.475 4.815 4.340 -0.000 0.000 0.230 101 Q C 0.708 176.722 176.000 0.023 0.000 1.026 101 Q CA -1.157 54.661 55.803 0.025 0.000 0.940 101 Q CB 1.372 30.117 28.738 0.011 0.000 1.382 101 Q HN 0.519 nan 8.270 nan 0.000 0.502 102 R N 1.098 121.606 120.500 0.014 0.000 2.316 102 R HA 0.082 4.422 4.340 -0.000 0.000 0.314 102 R C -0.028 176.277 176.300 0.008 0.000 1.069 102 R CA 0.724 56.831 56.100 0.011 0.000 0.959 102 R CB 0.284 30.588 30.300 0.007 0.000 0.987 102 R HN 0.853 nan 8.270 nan 0.000 0.446 103 T N 0.466 115.026 114.554 0.010 0.000 3.043 103 T HA 0.089 4.439 4.350 -0.000 0.000 0.272 103 T C 1.508 176.211 174.700 0.006 0.000 0.990 103 T CA -0.400 61.704 62.100 0.006 0.000 0.897 103 T CB 0.061 68.935 68.868 0.010 0.000 1.111 103 T HN 0.664 nan 8.240 nan 0.000 0.529 104 R N 2.169 122.673 120.500 0.007 0.000 2.080 104 R HA -0.042 4.298 4.340 -0.000 0.000 0.236 104 R C 1.212 177.514 176.300 0.003 0.000 1.137 104 R CA 2.026 58.129 56.100 0.005 0.000 0.943 104 R CB -0.421 29.882 30.300 0.005 0.000 0.846 104 R HN 0.562 nan 8.270 nan 0.000 0.431 105 T N -2.413 112.142 114.554 0.002 0.000 2.858 105 T HA 0.434 4.784 4.350 -0.000 0.000 0.285 105 T C -0.420 174.279 174.700 -0.002 0.000 1.052 105 T CA -0.357 61.743 62.100 -0.000 0.000 1.009 105 T CB 1.131 69.999 68.868 -0.000 0.000 1.241 105 T HN 0.502 nan 8.240 nan 0.000 0.542 106 N N 0.184 118.882 118.700 -0.004 0.000 5.495 106 N HA -0.062 4.678 4.740 -0.000 0.000 0.335 106 N C 0.654 176.160 175.510 -0.008 0.000 0.914 106 N CA 2.359 55.406 53.050 -0.006 0.000 1.149 106 N CB -1.445 37.039 38.487 -0.005 0.000 0.791 106 N HN 2.160 nan 8.380 nan 0.000 0.517 107 A N -2.630 120.184 122.820 -0.010 0.000 2.969 107 A HA -0.263 4.057 4.320 -0.000 0.000 0.252 107 A C 1.339 178.912 177.584 -0.018 0.000 1.377 107 A CA 1.867 53.895 52.037 -0.015 0.000 0.859 107 A CB -1.673 17.319 19.000 -0.013 0.000 1.077 107 A HN 0.571 nan 8.150 nan 0.000 0.671 108 R N -0.270 120.221 120.500 -0.016 0.000 2.115 108 R HA 0.033 4.373 4.340 -0.000 0.000 0.226 108 R C 1.962 178.250 176.300 -0.021 0.000 1.100 108 R CA 1.900 57.990 56.100 -0.016 0.000 0.980 108 R CB -0.654 29.638 30.300 -0.013 0.000 0.875 108 R HN 0.631 nan 8.270 nan 0.000 0.445 109 T N 0.189 114.729 114.554 -0.023 0.000 3.219 109 T HA -0.019 4.331 4.350 -0.000 0.000 0.264 109 T C 1.243 175.923 174.700 -0.034 0.000 1.178 109 T CA 0.878 62.962 62.100 -0.026 0.000 1.057 109 T CB -0.098 68.754 68.868 -0.026 0.000 0.919 109 T HN 0.211 nan 8.240 nan 0.000 0.545 110 R N -0.739 119.738 120.500 -0.038 0.000 2.573 110 R HA 0.248 4.588 4.340 -0.000 0.000 0.224 110 R C 1.993 178.268 176.300 -0.043 0.000 0.904 110 R CA -0.082 55.987 56.100 -0.051 0.000 0.995 110 R CB 0.427 30.683 30.300 -0.073 0.000 1.430 110 R HN 0.172 nan 8.270 nan 0.000 0.631 111 K N 0.195 120.576 120.400 -0.032 0.000 2.099 111 K HA 0.160 4.480 4.320 -0.000 0.000 0.203 111 K C 0.688 177.277 176.600 -0.019 0.000 1.047 111 K CA 1.013 57.285 56.287 -0.024 0.000 0.963 111 K CB 0.474 32.962 32.500 -0.019 0.000 0.759 111 K HN 0.228 nan 8.250 nan 0.000 0.451 112 G N 1.227 110.017 108.800 -0.018 0.000 2.462 112 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.685 112 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.685 112 G C -2.820 172.073 174.900 -0.012 0.000 1.295 112 G CA -1.280 43.811 45.100 -0.015 0.000 0.941 112 G HN -0.068 nan 8.290 nan 0.000 0.554 113 P HA 0.171 nan 4.420 nan 0.000 0.264 113 P C 0.282 177.577 177.300 -0.007 0.000 1.173 113 P CA 0.257 63.352 63.100 -0.009 0.000 0.761 113 P CB 0.199 31.895 31.700 -0.008 0.000 0.794 114 R N 3.261 123.757 120.500 -0.007 0.000 2.543 114 R HA -0.064 4.276 4.340 -0.000 0.000 0.348 114 R C 1.217 177.514 176.300 -0.005 0.000 0.981 114 R CA 0.317 56.414 56.100 -0.006 0.000 1.019 114 R CB -0.154 30.143 30.300 -0.005 0.000 0.944 114 R HN 0.467 nan 8.270 nan 0.000 0.425 115 K N 1.147 121.544 120.400 -0.004 0.000 2.103 115 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 115 K C 0.174 176.773 176.600 -0.003 0.000 1.048 115 K CA 1.057 57.342 56.287 -0.003 0.000 0.930 115 K CB -0.011 32.487 32.500 -0.003 0.000 0.716 115 K HN 0.641 nan 8.250 nan 0.000 0.444 116 T N -0.874 113.679 114.554 -0.002 0.000 0.544 116 T HA -0.097 4.253 4.350 -0.000 0.000 0.774 116 T C 0.499 175.198 174.700 -0.001 0.000 0.992 116 T CA 0.224 62.323 62.100 -0.002 0.000 4.075 116 T CB -0.276 68.590 68.868 -0.002 0.000 2.302 116 T HN -0.006 nan 8.240 nan 0.000 0.398 117 V N 2.067 121.980 119.914 -0.001 0.000 2.939 117 V HA 0.700 4.820 4.120 -0.000 0.000 0.228 117 V C 1.244 177.338 176.094 -0.000 0.000 1.162 117 V CA 0.885 63.185 62.300 -0.000 0.000 1.222 117 V CB -0.645 31.178 31.823 0.000 0.000 1.053 117 V HN 2.497 nan 8.190 nan 0.000 0.504 118 A N -0.039 122.781 122.820 -0.000 0.000 2.012 118 A HA 0.405 4.725 4.320 -0.000 0.000 0.504 118 A C 0.546 178.130 177.584 -0.000 0.000 0.596 118 A CA 0.747 52.783 52.037 -0.000 0.000 0.413 118 A CB -1.429 17.570 19.000 -0.001 0.000 2.918 118 A HN 2.434 nan 8.150 nan 0.000 0.406 119 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 45.100 45.100 0.000 0.000 0.502 119 G HN 0.000 nan 8.290 nan 0.000 0.925