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 3i1z_1_L DATA FIRST_RESID 1 DATA SEQUENCE ATVNQLVRKP RARKVAKSNV PALEACPQKR GVCTRVYTTT PKKPNSALRK DATA SEQUENCE VCRVRLTNGF EVTSYIGGEG HNLQEHSVIL IRGGRVKDLP GVRYHTVRGA DATA SEQUENCE LDCSGVKDRK QARSKYGVKR PKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 2 T N 1.966 116.521 114.554 0.000 0.000 2.902 2 T HA 0.362 4.712 4.350 0.000 0.000 0.301 2 T C 1.859 176.559 174.700 0.000 0.000 1.012 2 T CA 0.404 62.504 62.100 0.000 0.000 1.151 2 T CB 0.748 69.617 68.868 0.000 0.000 0.946 2 T HN 1.448 nan 8.240 nan 0.000 0.542 3 V N 2.522 122.436 119.914 0.000 0.000 2.250 3 V HA -0.256 3.864 4.120 0.000 0.000 0.250 3 V C 2.347 178.441 176.094 0.000 0.000 1.060 3 V CA 2.082 64.382 62.300 0.000 0.000 1.030 3 V CB -1.039 30.784 31.823 0.000 0.000 0.643 3 V HN 0.751 nan 8.190 nan 0.000 0.445 4 N N 0.303 119.004 118.700 0.000 0.000 2.149 4 N HA -0.198 4.542 4.740 0.000 0.000 0.188 4 N C 2.005 177.516 175.510 0.001 0.000 1.019 4 N CA 1.916 54.966 53.050 0.000 0.000 0.857 4 N CB -0.367 38.120 38.487 0.000 0.000 0.997 4 N HN 0.708 nan 8.380 nan 0.000 0.426 5 Q N -0.790 119.010 119.800 0.000 0.000 2.079 5 Q HA -0.053 4.287 4.340 0.000 0.000 0.200 5 Q C 1.669 177.670 176.000 0.001 0.000 0.974 5 Q CA 0.851 56.655 55.803 0.001 0.000 0.840 5 Q CB -0.036 28.703 28.738 0.001 0.000 0.898 5 Q HN 0.290 nan 8.270 nan 0.000 0.430 6 L N -0.313 120.911 121.223 0.001 0.000 2.275 6 L HA -0.139 4.201 4.340 0.000 0.000 0.215 6 L C 2.011 178.882 176.870 0.001 0.000 1.119 6 L CA 1.006 55.846 54.840 0.001 0.000 0.790 6 L CB -0.204 41.855 42.059 0.000 0.000 0.919 6 L HN 0.046 nan 8.230 nan 0.000 0.443 7 V N -1.249 118.665 119.914 0.001 0.000 2.488 7 V HA -0.158 3.963 4.120 0.000 0.000 0.246 7 V C 2.548 178.642 176.094 0.001 0.000 1.046 7 V CA 1.161 63.461 62.300 0.001 0.000 1.053 7 V CB -0.427 31.396 31.823 0.001 0.000 0.679 7 V HN 0.360 nan 8.190 nan 0.000 0.458 8 R N 0.612 121.112 120.500 0.001 0.000 2.109 8 R HA -0.103 4.237 4.340 0.000 0.000 0.227 8 R C 1.493 177.793 176.300 0.001 0.000 1.132 8 R CA 1.308 57.408 56.100 0.001 0.000 0.907 8 R CB -0.155 30.146 30.300 0.001 0.000 0.825 8 R HN 0.253 nan 8.270 nan 0.000 0.432 9 K N 1.824 122.224 120.400 0.001 0.000 2.484 9 K HA 0.247 4.568 4.320 0.000 0.000 0.226 9 K C -2.387 174.214 176.600 0.001 0.000 1.031 9 K CA -1.922 54.366 56.287 0.001 0.000 1.026 9 K CB 1.203 33.704 32.500 0.001 0.000 1.412 9 K HN -0.041 nan 8.250 nan 0.000 0.492 10 P HA -0.017 nan 4.420 nan 0.000 0.271 10 P C -0.716 176.584 177.300 0.001 0.000 1.238 10 P CA -0.034 63.067 63.100 0.001 0.000 0.794 10 P CB 0.629 32.329 31.700 0.001 0.000 0.959 11 R N -0.073 120.428 120.500 0.001 0.000 2.490 11 R HA 0.564 4.904 4.340 0.000 0.000 0.280 11 R C 0.111 176.412 176.300 0.001 0.000 1.077 11 R CA -0.264 55.837 56.100 0.001 0.000 1.065 11 R CB 0.464 30.764 30.300 0.000 0.000 1.003 11 R HN 0.547 nan 8.270 nan 0.000 0.470 12 A N 2.137 124.958 122.820 0.001 0.000 2.413 12 A HA 0.557 4.877 4.320 0.000 0.000 0.307 12 A C -0.930 176.654 177.584 0.001 0.000 1.087 12 A CA -0.824 51.214 52.037 0.001 0.000 0.750 12 A CB 1.573 20.574 19.000 0.002 0.000 1.296 12 A HN 0.539 nan 8.150 nan 0.000 0.423 13 R N 1.080 121.581 120.500 0.001 0.000 2.254 13 R HA 0.362 4.702 4.340 0.000 0.000 0.318 13 R C 0.083 176.384 176.300 0.001 0.000 1.031 13 R CA -0.335 55.766 56.100 0.001 0.000 0.905 13 R CB 0.205 30.506 30.300 0.001 0.000 1.050 13 R HN 0.757 nan 8.270 nan 0.000 0.456 14 K N 1.838 122.239 120.400 0.001 0.000 2.440 14 K HA 0.190 4.511 4.320 0.000 0.000 0.270 14 K C -0.619 175.981 176.600 0.001 0.000 0.980 14 K CA -0.584 55.704 56.287 0.001 0.000 0.953 14 K CB 0.459 32.959 32.500 0.000 0.000 0.925 14 K HN 0.187 nan 8.250 nan 0.000 0.497 15 V N 0.781 120.696 119.914 0.002 0.000 2.617 15 V HA 0.509 4.629 4.120 0.000 0.000 0.298 15 V C 0.071 176.166 176.094 0.001 0.000 1.048 15 V CA -0.942 61.360 62.300 0.002 0.000 0.964 15 V CB 1.209 33.035 31.823 0.004 0.000 1.004 15 V HN 0.932 nan 8.190 nan 0.000 0.466 16 A N 3.540 126.360 122.820 0.000 0.000 2.260 16 A HA 0.699 5.019 4.320 0.000 0.000 0.314 16 A C -0.091 177.492 177.584 -0.002 0.000 1.257 16 A CA -0.776 51.259 52.037 -0.002 0.000 0.871 16 A CB 0.410 19.408 19.000 -0.004 0.000 1.166 16 A HN 0.973 nan 8.150 nan 0.000 0.522 17 K N 1.883 122.280 120.400 -0.004 0.000 2.227 17 K HA 0.502 4.822 4.320 0.000 0.000 0.280 17 K C 0.060 176.653 176.600 -0.012 0.000 1.041 17 K CA -0.059 56.224 56.287 -0.005 0.000 0.905 17 K CB 1.172 33.670 32.500 -0.004 0.000 1.068 17 K HN 0.507 nan 8.250 nan 0.000 0.470 18 S N 1.812 117.505 115.700 -0.012 0.000 2.580 18 S HA 0.090 4.560 4.470 0.000 0.000 0.274 18 S C 0.341 174.921 174.600 -0.033 0.000 1.329 18 S CA -0.641 57.548 58.200 -0.017 0.000 1.036 18 S CB 0.816 64.013 63.200 -0.006 0.000 0.919 18 S HN 0.719 nan 8.310 nan 0.000 0.515 19 N N 0.999 119.669 118.700 -0.050 0.000 2.421 19 N HA 0.088 4.828 4.740 0.000 0.000 0.201 19 N C 0.265 175.691 175.510 -0.140 0.000 1.198 19 N CA 0.192 53.188 53.050 -0.091 0.000 0.838 19 N CB -0.246 38.184 38.487 -0.095 0.000 1.011 19 N HN 0.626 nan 8.380 nan 0.000 0.463 20 V N -2.911 116.970 119.914 -0.055 0.000 2.727 20 V HA 0.447 4.567 4.120 0.000 0.000 0.336 20 V C -1.970 174.205 176.094 0.136 0.000 1.228 20 V CA -1.146 61.192 62.300 0.063 0.000 1.270 20 V CB 0.798 32.695 31.823 0.124 0.000 1.486 20 V HN -0.127 nan 8.190 nan 0.000 0.638 21 P HA -0.071 nan 4.420 nan 0.000 0.218 21 P C 1.138 178.338 177.300 -0.165 0.000 1.146 21 P CA 1.791 64.852 63.100 -0.067 0.000 0.813 21 P CB 0.029 31.651 31.700 -0.130 0.000 0.778 22 A N 0.065 122.798 122.820 -0.146 0.000 2.504 22 A HA -0.048 4.272 4.320 0.000 0.000 0.280 22 A C 0.722 178.223 177.584 -0.139 0.000 1.125 22 A CA -0.036 51.792 52.037 -0.348 0.000 0.873 22 A CB -1.476 17.231 19.000 -0.489 0.000 0.997 22 A HN 0.113 nan 8.150 nan 0.000 0.542 23 L N 2.113 123.306 121.223 -0.050 0.000 2.080 23 L HA -0.175 4.165 4.340 0.000 0.000 0.190 23 L C 1.645 178.548 176.870 0.056 0.000 1.067 23 L CA 2.144 57.036 54.840 0.087 0.000 0.871 23 L CB 0.005 42.224 42.059 0.267 0.000 1.052 23 L HN 0.914 nan 8.230 nan 0.000 0.625 24 E N -1.045 119.195 120.200 0.067 0.000 3.708 24 E HA -0.354 3.996 4.350 0.000 0.000 0.307 24 E C 0.699 177.316 176.600 0.028 0.000 0.696 24 E CA 1.379 57.804 56.400 0.042 0.000 1.048 24 E CB -2.230 27.491 29.700 0.035 0.000 1.556 24 E HN 1.104 nan 8.360 nan 0.000 0.448 25 A N -0.465 122.371 122.820 0.027 0.000 2.103 25 A HA -0.269 4.051 4.320 0.000 0.000 0.269 25 A C 0.593 178.188 177.584 0.018 0.000 1.346 25 A CA 1.402 53.453 52.037 0.022 0.000 0.755 25 A CB -2.054 16.958 19.000 0.021 0.000 1.146 25 A HN 0.420 nan 8.150 nan 0.000 0.330 26 C N 1.139 120.448 119.300 0.015 0.000 2.407 26 C HA 0.609 5.069 4.460 0.000 0.000 0.366 26 C C -0.044 174.954 174.990 0.012 0.000 1.213 26 C CA -0.569 58.455 59.018 0.011 0.000 2.011 26 C CB 0.945 28.689 27.740 0.006 0.000 2.306 26 C HN 0.676 nan 8.230 nan 0.000 0.527 27 P HA -0.061 nan 4.420 nan 0.000 0.223 27 P C -0.090 177.218 177.300 0.013 0.000 1.144 27 P CA 1.446 64.552 63.100 0.010 0.000 0.783 27 P CB 0.037 31.739 31.700 0.004 0.000 0.771 28 Q N -3.241 116.563 119.800 0.007 0.000 2.962 28 Q HA 0.222 4.562 4.340 0.000 0.000 0.270 28 Q C -1.719 174.273 176.000 -0.015 0.000 0.949 28 Q CA -0.624 55.178 55.803 -0.001 0.000 0.829 28 Q CB 0.568 29.311 28.738 0.008 0.000 1.869 28 Q HN -0.060 nan 8.270 nan 0.000 0.494 29 K N 0.702 121.082 120.400 -0.035 0.000 2.480 29 K HA 0.625 4.945 4.320 0.000 0.000 0.258 29 K C -0.793 175.786 176.600 -0.035 0.000 0.990 29 K CA -0.950 55.317 56.287 -0.032 0.000 0.857 29 K CB 3.131 35.609 32.500 -0.035 0.000 1.384 29 K HN 0.663 nan 8.250 nan 0.000 0.446 30 R N 0.421 120.907 120.500 -0.024 0.000 2.368 30 R HA 0.528 4.868 4.340 0.000 0.000 0.302 30 R C -0.592 175.694 176.300 -0.024 0.000 1.002 30 R CA -0.251 55.836 56.100 -0.021 0.000 0.929 30 R CB 1.190 31.481 30.300 -0.015 0.000 1.073 30 R HN 0.802 nan 8.270 nan 0.000 0.464 31 G N 0.795 109.580 108.800 -0.024 0.000 2.694 31 G HA2 0.398 4.358 3.960 0.000 0.000 0.290 31 G HA3 0.398 4.358 3.960 0.000 0.000 0.290 31 G C -0.342 174.548 174.900 -0.016 0.000 1.386 31 G CA -0.655 44.432 45.100 -0.021 0.000 0.872 31 G HN 0.401 nan 8.290 nan 0.000 0.475 32 V N -0.097 119.811 119.914 -0.010 0.000 3.661 32 V HA 0.109 4.229 4.120 0.000 0.000 0.271 32 V C 1.112 177.213 176.094 0.011 0.000 1.315 32 V CA 0.298 62.599 62.300 0.001 0.000 1.072 32 V CB -0.952 30.869 31.823 -0.002 0.000 0.830 32 V HN 1.681 nan 8.190 nan 0.000 0.443 33 C N 0.594 119.890 119.300 -0.007 0.000 1.444 33 C HA -0.202 4.258 4.460 0.000 0.000 0.202 33 C C 1.543 176.516 174.990 -0.028 0.000 0.749 33 C CA 0.038 59.040 59.018 -0.027 0.000 3.393 33 C CB -2.535 25.173 27.740 -0.054 0.000 1.918 33 C HN 0.617 nan 8.230 nan 0.000 0.218 34 T N 2.797 117.327 114.554 -0.039 0.000 2.588 34 T HA -0.001 4.349 4.350 0.000 0.000 0.261 34 T C 0.904 175.527 174.700 -0.129 0.000 1.069 34 T CA 1.677 63.748 62.100 -0.049 0.000 1.172 34 T CB -0.067 68.781 68.868 -0.034 0.000 0.863 34 T HN 0.987 nan 8.240 nan 0.000 0.408 35 R N 0.283 120.646 120.500 -0.228 0.000 2.803 35 R HA 0.712 5.052 4.340 0.000 0.000 0.276 35 R C -1.632 174.361 176.300 -0.511 0.000 0.978 35 R CA -0.745 55.080 56.100 -0.458 0.000 0.939 35 R CB 1.899 31.720 30.300 -0.798 0.000 1.179 35 R HN 0.091 nan 8.270 nan 0.000 0.472 36 V N 3.264 122.874 119.914 -0.507 0.000 2.326 36 V HA 0.385 4.505 4.120 0.000 0.000 0.281 36 V C -0.748 175.230 176.094 -0.194 0.000 1.015 36 V CA -0.442 61.679 62.300 -0.299 0.000 0.823 36 V CB 0.270 32.006 31.823 -0.145 0.000 1.009 36 V HN 0.614 nan 8.190 nan 0.000 0.436 37 Y N 2.218 122.517 120.300 -0.002 0.000 2.732 37 Y HA 0.778 5.328 4.550 0.000 0.000 0.327 37 Y C 0.685 176.594 175.900 0.015 0.000 1.162 37 Y CA -1.047 57.058 58.100 0.009 0.000 1.238 37 Y CB 2.563 41.027 38.460 0.007 0.000 1.443 37 Y HN 0.513 nan 8.280 nan 0.000 0.584 38 T N -1.278 113.404 114.554 0.213 0.000 3.237 38 T HA 0.453 4.803 4.350 0.000 0.000 0.319 38 T C -0.726 174.012 174.700 0.063 0.000 1.037 38 T CA -0.917 61.248 62.100 0.108 0.000 1.048 38 T CB 1.014 69.930 68.868 0.080 0.000 1.081 38 T HN 0.710 nan 8.240 nan 0.000 0.455 39 T N -0.323 114.269 114.554 0.062 0.000 2.844 39 T HA 0.854 5.204 4.350 0.000 0.000 0.274 39 T C 0.476 175.198 174.700 0.036 0.000 0.991 39 T CA -0.435 61.687 62.100 0.036 0.000 0.983 39 T CB 1.285 70.179 68.868 0.044 0.000 1.310 39 T HN 1.011 nan 8.240 nan 0.000 0.596 40 T N -0.541 114.027 114.554 0.024 0.000 2.944 40 T HA 0.791 5.141 4.350 0.000 0.000 0.284 40 T C -2.761 171.956 174.700 0.029 0.000 1.010 40 T CA -1.548 60.566 62.100 0.023 0.000 1.025 40 T CB 0.963 69.837 68.868 0.009 0.000 1.079 40 T HN 0.560 nan 8.240 nan 0.000 0.516 41 P HA 0.565 nan 4.420 nan 0.000 0.309 41 P C -0.961 176.346 177.300 0.013 0.000 1.302 41 P CA -1.106 62.008 63.100 0.024 0.000 0.835 41 P CB 1.004 32.721 31.700 0.028 0.000 1.324 42 K N 0.108 120.513 120.400 0.008 0.000 2.126 42 K HA 0.141 4.461 4.320 0.000 0.000 0.257 42 K C 1.137 177.738 176.600 0.002 0.000 1.007 42 K CA -0.293 55.995 56.287 0.003 0.000 0.928 42 K CB 0.338 32.837 32.500 -0.002 0.000 1.013 42 K HN 0.202 nan 8.250 nan 0.000 0.473 43 K N 1.212 121.613 120.400 0.001 0.000 2.063 43 K HA -0.276 4.044 4.320 0.000 0.000 0.225 43 K C -0.696 175.905 176.600 0.002 0.000 0.954 43 K CA 2.500 58.787 56.287 0.001 0.000 0.988 43 K CB -1.913 30.587 32.500 -0.001 0.000 0.842 43 K HN 0.590 nan 8.250 nan 0.000 0.475 44 P HA -0.128 nan 4.420 nan 0.000 0.215 44 P C -0.509 176.793 177.300 0.004 0.000 1.153 44 P CA 1.402 64.503 63.100 0.002 0.000 0.853 44 P CB -0.145 31.556 31.700 0.000 0.000 0.788 45 N N -0.631 118.073 118.700 0.005 0.000 2.489 45 N HA 0.389 5.129 4.740 0.000 0.000 0.284 45 N C -0.580 174.937 175.510 0.011 0.000 1.158 45 N CA -0.521 52.535 53.050 0.009 0.000 0.965 45 N CB 1.138 39.632 38.487 0.011 0.000 1.195 45 N HN -0.126 nan 8.380 nan 0.000 0.506 46 S N -0.277 115.432 115.700 0.014 0.000 2.575 46 S HA 0.841 5.311 4.470 0.000 0.000 0.278 46 S C -1.238 173.374 174.600 0.020 0.000 1.139 46 S CA -0.258 57.951 58.200 0.015 0.000 0.954 46 S CB 0.948 64.154 63.200 0.010 0.000 1.054 46 S HN 0.773 nan 8.310 nan 0.000 0.483 47 A N 2.931 125.767 122.820 0.026 0.000 4.812 47 A HA 0.791 5.111 4.320 0.000 0.000 0.246 47 A C -1.800 175.803 177.584 0.032 0.000 0.986 47 A CA -0.419 51.636 52.037 0.030 0.000 0.616 47 A CB 0.086 19.112 19.000 0.042 0.000 1.826 47 A HN 1.035 nan 8.150 nan 0.000 0.887 48 L N 0.240 121.487 121.223 0.040 0.000 2.980 48 L HA 0.451 4.791 4.340 0.000 0.000 0.314 48 L C -0.175 176.726 176.870 0.053 0.000 1.303 48 L CA -0.060 54.802 54.840 0.038 0.000 0.785 48 L CB 0.266 42.339 42.059 0.022 0.000 1.190 48 L HN 0.581 nan 8.230 nan 0.000 0.567 49 R N 0.758 121.309 120.500 0.085 0.000 2.619 49 R HA 0.102 4.442 4.340 0.000 0.000 0.268 49 R C -0.066 176.263 176.300 0.049 0.000 0.990 49 R CA 0.458 56.631 56.100 0.121 0.000 1.092 49 R CB 0.131 30.588 30.300 0.262 0.000 0.935 49 R HN -0.007 nan 8.270 nan 0.000 0.415 50 K N 2.097 122.454 120.400 -0.072 0.000 2.276 50 K HA 0.346 4.666 4.320 0.000 0.000 0.285 50 K C -0.540 175.893 176.600 -0.278 0.000 1.062 50 K CA -0.319 55.907 56.287 -0.101 0.000 0.918 50 K CB 0.907 33.404 32.500 -0.004 0.000 1.055 50 K HN 0.447 nan 8.250 nan 0.000 0.477 51 V N -1.051 118.799 119.914 -0.107 0.000 3.076 51 V HA 0.798 4.918 4.120 0.000 0.000 0.311 51 V C -0.818 175.239 176.094 -0.060 0.000 1.346 51 V CA -1.138 61.110 62.300 -0.087 0.000 1.056 51 V CB 1.605 33.453 31.823 0.041 0.000 1.093 51 V HN 0.974 nan 8.190 nan 0.000 0.468 52 C N -1.007 118.274 119.300 -0.032 0.000 3.099 52 C HA 0.678 5.138 4.460 0.000 0.000 0.357 52 C C -0.794 174.181 174.990 -0.025 0.000 1.171 52 C CA -0.824 58.153 59.018 -0.068 0.000 1.129 52 C CB 0.852 28.511 27.740 -0.135 0.000 1.420 52 C HN 1.184 nan 8.230 nan 0.000 0.510 53 R N 0.888 121.361 120.500 -0.045 0.000 2.531 53 R HA 0.778 5.118 4.340 0.000 0.000 0.273 53 R C -0.947 175.340 176.300 -0.023 0.000 1.070 53 R CA -0.390 55.708 56.100 -0.004 0.000 1.112 53 R CB 1.406 31.709 30.300 0.006 0.000 1.049 53 R HN 0.684 nan 8.270 nan 0.000 0.508 54 V N 2.684 122.600 119.914 0.003 0.000 2.577 54 V HA 0.212 4.332 4.120 0.000 0.000 0.294 54 V C -0.502 175.597 176.094 0.008 0.000 1.052 54 V CA -0.775 61.521 62.300 -0.007 0.000 0.891 54 V CB 1.534 33.345 31.823 -0.019 0.000 1.017 54 V HN 0.684 nan 8.190 nan 0.000 0.436 55 R N 5.132 125.638 120.500 0.010 0.000 2.291 55 R HA 0.455 4.795 4.340 0.000 0.000 0.333 55 R C -0.172 176.132 176.300 0.006 0.000 1.082 55 R CA -0.225 55.886 56.100 0.017 0.000 0.948 55 R CB 0.180 30.487 30.300 0.011 0.000 1.009 55 R HN 0.688 nan 8.270 nan 0.000 0.460 56 L N 2.156 123.388 121.223 0.016 0.000 2.464 56 L HA 0.044 4.384 4.340 0.000 0.000 0.224 56 L C 1.772 178.642 176.870 0.000 0.000 1.219 56 L CA -0.104 54.736 54.840 0.001 0.000 0.831 56 L CB 0.288 42.351 42.059 0.007 0.000 1.284 56 L HN 0.622 nan 8.230 nan 0.000 0.522 57 T N -0.687 113.865 114.554 -0.004 0.000 3.035 57 T HA -0.068 4.282 4.350 0.000 0.000 0.259 57 T C 1.565 176.262 174.700 -0.005 0.000 1.078 57 T CA 0.852 62.946 62.100 -0.010 0.000 1.132 57 T CB -0.231 68.629 68.868 -0.012 0.000 0.900 57 T HN 0.726 nan 8.240 nan 0.000 0.480 58 N N 0.918 119.631 118.700 0.020 0.000 2.519 58 N HA 0.070 4.810 4.740 0.000 0.000 0.186 58 N C 1.475 176.984 175.510 -0.002 0.000 1.062 58 N CA 1.762 54.838 53.050 0.043 0.000 0.910 58 N CB -0.579 37.978 38.487 0.117 0.000 0.958 58 N HN 0.592 nan 8.380 nan 0.000 0.445 59 G N -1.074 107.708 108.800 -0.032 0.000 2.436 59 G HA2 -0.194 3.766 3.960 0.000 0.000 0.204 59 G HA3 -0.194 3.766 3.960 0.000 0.000 0.204 59 G C -0.065 174.736 174.900 -0.165 0.000 1.026 59 G CA -0.157 44.859 45.100 -0.140 0.000 0.658 59 G HN 0.262 nan 8.290 nan 0.000 0.499 60 F N 2.028 121.963 119.950 -0.025 0.000 2.506 60 F HA 0.495 5.022 4.527 0.000 0.000 0.351 60 F C 0.976 176.763 175.800 -0.023 0.000 1.136 60 F CA 0.750 58.739 58.000 -0.019 0.000 1.298 60 F CB 0.857 39.843 39.000 -0.024 0.000 1.145 60 F HN 0.159 nan 8.300 nan 0.000 0.593 61 E N 2.654 122.982 120.200 0.214 0.000 2.145 61 E HA 0.542 4.892 4.350 0.000 0.000 0.262 61 E C -1.687 175.000 176.600 0.145 0.000 0.883 61 E CA -0.507 55.969 56.400 0.127 0.000 0.748 61 E CB 1.500 31.248 29.700 0.080 0.000 1.140 61 E HN 0.460 nan 8.360 nan 0.000 0.417 62 V N 3.175 123.153 119.914 0.107 0.000 3.078 62 V HA 0.490 4.611 4.120 0.000 0.000 0.311 62 V C -0.680 175.487 176.094 0.121 0.000 1.138 62 V CA -0.507 61.873 62.300 0.134 0.000 1.007 62 V CB 2.364 34.291 31.823 0.173 0.000 1.045 62 V HN 0.760 nan 8.190 nan 0.000 0.432 63 T N 2.751 117.397 114.554 0.153 0.000 2.817 63 T HA 0.592 4.942 4.350 0.000 0.000 0.293 63 T C -0.456 174.348 174.700 0.174 0.000 0.964 63 T CA 0.279 62.455 62.100 0.127 0.000 1.085 63 T CB 0.842 69.773 68.868 0.106 0.000 0.921 63 T HN 1.040 nan 8.240 nan 0.000 0.502 64 S N 3.663 119.436 115.700 0.121 0.000 2.547 64 S HA 0.461 4.931 4.470 0.000 0.000 0.281 64 S C -1.189 173.454 174.600 0.072 0.000 1.118 64 S CA -0.802 57.481 58.200 0.138 0.000 0.947 64 S CB 0.922 64.198 63.200 0.128 0.000 1.053 64 S HN 0.756 nan 8.310 nan 0.000 0.482 65 Y N 4.140 124.377 120.300 -0.105 0.000 2.357 65 Y HA 0.535 5.085 4.550 0.000 0.000 0.340 65 Y C -0.060 175.801 175.900 -0.064 0.000 1.260 65 Y CA 0.167 58.175 58.100 -0.154 0.000 1.425 65 Y CB 0.567 38.773 38.460 -0.423 0.000 1.326 65 Y HN 0.593 nan 8.280 nan 0.000 0.580 66 I N 4.438 124.567 120.570 -0.736 0.000 2.537 66 I HA 0.325 4.495 4.170 0.000 0.000 0.276 66 I C 0.283 176.185 176.117 -0.358 0.000 1.063 66 I CA -0.692 60.377 61.300 -0.386 0.000 1.144 66 I CB 0.904 38.681 38.000 -0.373 0.000 1.252 66 I HN 0.729 nan 8.210 nan 0.000 0.480 67 G N 3.600 112.518 108.800 0.196 0.000 2.378 67 G HA2 0.552 4.512 3.960 0.000 0.000 0.255 67 G HA3 0.552 4.512 3.960 0.000 0.000 0.255 67 G C 0.327 175.371 174.900 0.240 0.000 1.270 67 G CA 0.521 45.933 45.100 0.520 0.000 0.876 67 G HN 1.048 nan 8.290 nan 0.000 0.521 68 G N 1.531 110.372 108.800 0.069 0.000 2.479 68 G HA2 -0.061 3.899 3.960 0.000 0.000 0.686 68 G HA3 -0.061 3.899 3.960 0.000 0.000 0.686 68 G C -0.444 174.394 174.900 -0.103 0.000 1.295 68 G CA -0.821 44.140 45.100 -0.231 0.000 0.922 68 G HN 0.789 nan 8.290 nan 0.000 0.582 69 E N 0.743 120.859 120.200 -0.139 0.000 2.129 69 E HA 0.464 4.814 4.350 0.000 0.000 0.283 69 E C 0.834 177.388 176.600 -0.076 0.000 1.080 69 E CA 0.414 56.763 56.400 -0.086 0.000 0.867 69 E CB 0.776 30.426 29.700 -0.084 0.000 1.056 69 E HN 2.079 nan 8.360 nan 0.000 0.404 70 G N 3.009 111.754 108.800 -0.090 0.000 2.785 70 G HA2 -0.139 3.821 3.960 0.000 0.000 0.685 70 G HA3 -0.139 3.821 3.960 0.000 0.000 0.685 70 G C -0.684 174.172 174.900 -0.073 0.000 1.480 70 G CA -0.098 44.905 45.100 -0.163 0.000 0.915 70 G HN 0.935 nan 8.290 nan 0.000 0.576 71 H N -1.131 117.918 119.070 -0.035 0.000 2.935 71 H HA 0.628 5.184 4.556 0.000 0.000 0.297 71 H C 0.589 175.903 175.328 -0.023 0.000 1.423 71 H CA -0.168 55.864 56.048 -0.027 0.000 1.161 71 H CB -0.115 29.625 29.762 -0.037 0.000 1.841 71 H HN 0.695 nan 8.280 nan 0.000 0.506 72 N N 0.846 119.696 118.700 0.249 0.000 2.171 72 N HA 0.061 4.801 4.740 0.000 0.000 0.209 72 N C -0.438 175.210 175.510 0.231 0.000 1.036 72 N CA 0.327 53.481 53.050 0.174 0.000 1.042 72 N CB -0.290 38.245 38.487 0.080 0.000 1.280 72 N HN 0.595 nan 8.380 nan 0.000 0.548 73 L N 1.578 122.849 121.223 0.081 0.000 2.931 73 L HA -0.199 4.141 4.340 0.000 0.000 0.514 73 L C 0.250 177.122 176.870 0.002 0.000 1.002 73 L CA 0.888 55.722 54.840 -0.010 0.000 1.270 73 L CB -1.772 40.180 42.059 -0.179 0.000 1.204 73 L HN 0.960 nan 8.230 nan 0.000 0.600 74 Q N 2.162 121.947 119.800 -0.025 0.000 2.816 74 Q HA 0.370 4.710 4.340 0.000 0.000 0.351 74 Q C 0.537 176.486 176.000 -0.084 0.000 0.761 74 Q CA -0.248 55.527 55.803 -0.046 0.000 0.852 74 Q CB 1.054 29.775 28.738 -0.028 0.000 1.280 74 Q HN 0.383 nan 8.270 nan 0.000 0.513 75 E N 0.849 120.972 120.200 -0.127 0.000 2.786 75 E HA -0.312 4.038 4.350 0.000 0.000 0.237 75 E C 1.595 178.056 176.600 -0.232 0.000 0.950 75 E CA 2.723 58.983 56.400 -0.233 0.000 1.380 75 E CB -1.072 28.427 29.700 -0.335 0.000 1.351 75 E HN 0.627 nan 8.360 nan 0.000 0.484 76 H N 0.035 119.083 119.070 -0.036 0.000 2.560 76 H HA 0.265 4.821 4.556 0.000 0.000 0.324 76 H C 0.366 175.671 175.328 -0.038 0.000 1.329 76 H CA 0.752 56.779 56.048 -0.035 0.000 2.007 76 H CB -0.333 29.415 29.762 -0.024 0.000 1.551 76 H HN 0.108 nan 8.280 nan 0.000 0.623 77 S N 0.004 115.784 115.700 0.133 0.000 3.024 77 S HA -0.107 4.363 4.470 0.000 0.000 0.819 77 S C -0.367 174.247 174.600 0.023 0.000 0.863 77 S CA 0.043 58.271 58.200 0.047 0.000 1.423 77 S CB -0.791 62.415 63.200 0.010 0.000 1.032 77 S HN 0.355 nan 8.310 nan 0.000 0.510 78 V N 5.570 125.490 119.914 0.010 0.000 2.572 78 V HA 0.512 4.632 4.120 0.000 0.000 0.291 78 V C 1.005 177.095 176.094 -0.006 0.000 1.039 78 V CA 0.302 62.599 62.300 -0.004 0.000 1.055 78 V CB 0.439 32.256 31.823 -0.010 0.000 0.969 78 V HN 0.748 nan 8.190 nan 0.000 0.482 79 I N 2.488 123.051 120.570 -0.011 0.000 3.516 79 I HA 0.773 4.943 4.170 0.000 0.000 0.302 79 I C -1.424 174.688 176.117 -0.008 0.000 1.143 79 I CA -1.349 59.945 61.300 -0.010 0.000 1.003 79 I CB 2.404 40.391 38.000 -0.020 0.000 1.347 79 I HN 0.457 nan 8.210 nan 0.000 0.486 80 L N 2.558 123.780 121.223 -0.001 0.000 2.442 80 L HA 0.529 4.869 4.340 0.000 0.000 0.261 80 L C -0.540 176.336 176.870 0.010 0.000 1.000 80 L CA -0.203 54.637 54.840 -0.000 0.000 0.882 80 L CB 1.150 43.212 42.059 0.005 0.000 1.207 80 L HN 0.604 nan 8.230 nan 0.000 0.443 81 I N 3.449 124.014 120.570 -0.009 0.000 2.892 81 I HA 0.068 4.238 4.170 0.000 0.000 0.287 81 I C 1.065 177.197 176.117 0.025 0.000 1.205 81 I CA 0.562 61.861 61.300 -0.001 0.000 1.409 81 I CB 0.714 38.656 38.000 -0.097 0.000 1.367 81 I HN 0.886 nan 8.210 nan 0.000 0.597 82 R N 4.026 124.588 120.500 0.104 0.000 2.444 82 R HA 0.311 4.651 4.340 0.000 0.000 0.201 82 R C 0.171 176.566 176.300 0.158 0.000 0.861 82 R CA 0.563 56.731 56.100 0.112 0.000 1.034 82 R CB 0.539 30.908 30.300 0.115 0.000 1.347 82 R HN 0.876 nan 8.270 nan 0.000 0.659 83 G N -0.416 108.561 108.800 0.295 0.000 3.055 83 G HA2 0.328 4.288 3.960 0.000 0.000 0.686 83 G HA3 0.328 4.288 3.960 0.000 0.000 0.686 83 G C -0.144 174.864 174.900 0.181 0.000 1.087 83 G CA -0.470 44.818 45.100 0.313 0.000 0.779 83 G HN 0.916 nan 8.290 nan 0.000 0.599 84 G N 1.006 109.884 108.800 0.130 0.000 2.957 84 G HA2 0.556 4.516 3.960 0.000 0.000 0.636 84 G HA3 0.556 4.516 3.960 0.000 0.000 0.636 84 G C -0.136 174.863 174.900 0.165 0.000 1.401 84 G CA 0.394 45.553 45.100 0.097 0.000 0.941 84 G HN 2.044 nan 8.290 nan 0.000 0.610 85 R N -0.113 120.402 120.500 0.026 0.000 2.580 85 R HA 0.798 5.138 4.340 0.000 0.000 0.267 85 R C -0.658 175.646 176.300 0.007 0.000 1.125 85 R CA -0.729 55.349 56.100 -0.037 0.000 1.188 85 R CB 1.321 31.569 30.300 -0.088 0.000 1.155 85 R HN 0.620 nan 8.270 nan 0.000 0.586 86 V N 2.018 121.881 119.914 -0.085 0.000 2.443 86 V HA 0.152 4.272 4.120 0.000 0.000 0.272 86 V C -0.295 175.742 176.094 -0.094 0.000 1.002 86 V CA -0.964 61.256 62.300 -0.133 0.000 0.840 86 V CB 1.019 32.650 31.823 -0.320 0.000 1.042 86 V HN 0.867 nan 8.190 nan 0.000 0.446 87 K N 0.734 121.095 120.400 -0.064 0.000 2.307 87 K HA 0.184 4.504 4.320 0.000 0.000 0.219 87 K C -0.418 176.160 176.600 -0.037 0.000 1.220 87 K CA 0.335 56.595 56.287 -0.045 0.000 1.208 87 K CB 0.142 32.621 32.500 -0.035 0.000 1.270 87 K HN 0.505 nan 8.250 nan 0.000 0.225 88 D N -0.206 120.172 120.400 -0.036 0.000 2.001 88 D HA 0.068 4.708 4.640 0.000 0.000 0.337 88 D C -0.684 175.614 176.300 -0.004 0.000 1.148 88 D CA -0.016 53.975 54.000 -0.016 0.000 1.057 88 D CB 0.500 41.294 40.800 -0.010 0.000 1.884 88 D HN 0.156 nan 8.370 nan 0.000 0.529 89 L N 3.098 124.319 121.223 -0.004 0.000 2.288 89 L HA 0.487 4.827 4.340 0.000 0.000 0.283 89 L C -2.403 174.464 176.870 -0.005 0.000 1.072 89 L CA -1.748 53.099 54.840 0.013 0.000 0.862 89 L CB -0.360 41.727 42.059 0.046 0.000 1.245 89 L HN -0.169 nan 8.230 nan 0.000 0.432 90 P HA 0.202 nan 4.420 nan 0.000 0.261 90 P C 1.030 178.323 177.300 -0.012 0.000 1.183 90 P CA 0.678 63.769 63.100 -0.015 0.000 0.761 90 P CB 0.768 32.463 31.700 -0.009 0.000 0.785 91 G N 1.545 110.327 108.800 -0.029 0.000 2.157 91 G HA2 -0.187 3.773 3.960 0.000 0.000 0.239 91 G HA3 -0.187 3.773 3.960 0.000 0.000 0.239 91 G C -0.084 174.800 174.900 -0.026 0.000 0.982 91 G CA -0.316 44.769 45.100 -0.025 0.000 0.650 91 G HN 0.503 nan 8.290 nan 0.000 0.527 92 V N 1.635 121.523 119.914 -0.042 0.000 2.304 92 V HA 0.381 4.502 4.120 0.000 0.000 0.262 92 V C 1.300 177.305 176.094 -0.147 0.000 1.061 92 V CA -0.244 62.029 62.300 -0.046 0.000 0.872 92 V CB 0.760 32.571 31.823 -0.020 0.000 1.077 92 V HN 0.390 nan 8.190 nan 0.000 0.480 93 R N 3.108 123.433 120.500 -0.291 0.000 2.393 93 R HA 0.330 4.671 4.340 0.000 0.000 0.244 93 R C -0.850 174.917 176.300 -0.888 0.000 0.920 93 R CA 0.201 55.926 56.100 -0.626 0.000 1.076 93 R CB 0.433 30.239 30.300 -0.824 0.000 1.119 93 R HN 0.673 nan 8.270 nan 0.000 0.524 94 Y N -1.865 118.455 120.300 0.033 0.000 2.656 94 Y HA 0.390 4.940 4.550 0.000 0.000 0.334 94 Y C 0.127 176.085 175.900 0.096 0.000 1.179 94 Y CA -1.252 56.906 58.100 0.096 0.000 1.050 94 Y CB 1.076 39.571 38.460 0.057 0.000 1.308 94 Y HN -0.120 nan 8.280 nan 0.000 0.456 95 H N -0.147 119.063 119.070 0.233 0.000 2.676 95 H HA 0.563 5.119 4.556 0.000 0.000 0.352 95 H C -0.796 174.623 175.328 0.152 0.000 1.193 95 H CA -0.812 55.361 56.048 0.208 0.000 1.243 95 H CB 2.405 32.270 29.762 0.171 0.000 1.751 95 H HN 0.692 nan 8.280 nan 0.000 0.567 96 T N -0.801 113.897 114.554 0.240 0.000 2.758 96 T HA 0.280 4.630 4.350 0.000 0.000 0.285 96 T C 0.096 174.870 174.700 0.123 0.000 0.981 96 T CA -0.893 61.281 62.100 0.123 0.000 0.965 96 T CB 0.521 69.414 68.868 0.042 0.000 0.927 96 T HN 0.191 nan 8.240 nan 0.000 0.448 97 V N 5.393 125.358 119.914 0.086 0.000 2.434 97 V HA 0.122 4.242 4.120 0.000 0.000 0.281 97 V C 0.877 177.011 176.094 0.067 0.000 1.005 97 V CA -0.279 62.062 62.300 0.069 0.000 1.089 97 V CB -0.731 31.116 31.823 0.040 0.000 0.978 97 V HN 0.748 nan 8.190 nan 0.000 0.474 98 R N 4.534 125.089 120.500 0.091 0.000 2.296 98 R HA 0.435 4.775 4.340 0.000 0.000 0.323 98 R C 1.237 177.581 176.300 0.073 0.000 1.067 98 R CA 0.568 56.729 56.100 0.103 0.000 0.946 98 R CB 0.249 30.658 30.300 0.183 0.000 0.991 98 R HN 1.084 nan 8.270 nan 0.000 0.448 99 G N 1.032 109.867 108.800 0.057 0.000 2.255 99 G HA2 -0.224 3.736 3.960 0.000 0.000 0.196 99 G HA3 -0.224 3.736 3.960 0.000 0.000 0.196 99 G C 0.012 174.930 174.900 0.029 0.000 0.998 99 G CA -0.117 45.009 45.100 0.043 0.000 0.656 99 G HN 0.795 nan 8.290 nan 0.000 0.490 100 A N 0.563 123.399 122.820 0.026 0.000 2.274 100 A HA 0.900 5.220 4.320 0.000 0.000 0.309 100 A C 1.020 178.613 177.584 0.015 0.000 1.226 100 A CA 0.606 52.653 52.037 0.018 0.000 0.853 100 A CB 0.686 19.695 19.000 0.015 0.000 1.146 100 A HN 1.527 nan 8.150 nan 0.000 0.518 101 L N 1.237 122.467 121.223 0.011 0.000 6.889 101 L HA -0.314 4.027 4.340 0.000 0.000 0.053 101 L C 1.279 178.155 176.870 0.011 0.000 1.907 101 L CA 2.134 56.979 54.840 0.008 0.000 1.578 101 L CB -1.439 40.623 42.059 0.004 0.000 2.819 101 L HN 0.744 nan 8.230 nan 0.000 1.095 102 D N -0.901 119.504 120.400 0.009 0.000 2.183 102 D HA -0.016 4.624 4.640 0.000 0.000 0.203 102 D C 0.976 177.285 176.300 0.014 0.000 0.969 102 D CA 1.148 55.155 54.000 0.011 0.000 0.842 102 D CB -0.176 40.629 40.800 0.009 0.000 0.957 102 D HN 0.456 nan 8.370 nan 0.000 0.484 103 C N 2.048 121.356 119.300 0.012 0.000 2.693 103 C HA 0.176 4.636 4.460 0.000 0.000 0.393 103 C C 1.204 176.215 174.990 0.035 0.000 1.348 103 C CA -0.493 58.535 59.018 0.017 0.000 1.508 103 C CB -2.093 25.657 27.740 0.017 0.000 2.295 103 C HN 0.201 nan 8.230 nan 0.000 0.605 104 S N 4.521 120.247 115.700 0.043 0.000 2.563 104 S HA 0.394 4.864 4.470 0.000 0.000 0.269 104 S C 0.784 175.424 174.600 0.066 0.000 1.364 104 S CA 0.454 58.685 58.200 0.051 0.000 1.010 104 S CB 0.463 63.696 63.200 0.055 0.000 0.877 104 S HN 1.112 nan 8.310 nan 0.000 0.549 105 G N 0.453 109.291 108.800 0.063 0.000 2.528 105 G HA2 0.487 4.447 3.960 0.000 0.000 0.289 105 G HA3 0.487 4.447 3.960 0.000 0.000 0.289 105 G C -0.798 174.147 174.900 0.075 0.000 1.192 105 G CA -0.717 44.431 45.100 0.080 0.000 0.921 105 G HN 0.788 nan 8.290 nan 0.000 0.512 106 V N 1.297 121.264 119.914 0.087 0.000 2.387 106 V HA 0.123 4.243 4.120 0.000 0.000 0.260 106 V C 0.950 177.057 176.094 0.021 0.000 1.054 106 V CA -0.532 61.789 62.300 0.035 0.000 0.967 106 V CB 0.684 32.492 31.823 -0.024 0.000 1.036 106 V HN 0.749 nan 8.190 nan 0.000 0.481 107 K N 5.495 125.900 120.400 0.009 0.000 2.366 107 K HA -0.091 4.229 4.320 0.000 0.000 0.272 107 K C 0.080 176.680 176.600 0.000 0.000 1.151 107 K CA 0.619 56.909 56.287 0.005 0.000 1.173 107 K CB -0.273 32.225 32.500 -0.004 0.000 0.853 107 K HN 0.824 nan 8.250 nan 0.000 0.473 108 D N 1.476 121.882 120.400 0.010 0.000 3.051 108 D HA -0.149 4.491 4.640 0.000 0.000 0.218 108 D C -0.676 175.631 176.300 0.012 0.000 1.129 108 D CA 0.466 54.472 54.000 0.010 0.000 0.868 108 D CB -0.546 40.255 40.800 0.002 0.000 1.100 108 D HN 0.496 nan 8.370 nan 0.000 0.429 109 R N 1.370 121.884 120.500 0.023 0.000 2.343 109 R HA 0.150 4.490 4.340 0.000 0.000 0.326 109 R C 1.310 177.641 176.300 0.050 0.000 1.055 109 R CA 0.262 56.384 56.100 0.038 0.000 0.961 109 R CB 0.360 30.706 30.300 0.077 0.000 0.978 109 R HN 0.246 nan 8.270 nan 0.000 0.443 110 K N 2.189 122.613 120.400 0.041 0.000 2.284 110 K HA 0.063 4.383 4.320 0.000 0.000 0.198 110 K C 0.079 176.706 176.600 0.045 0.000 1.048 110 K CA 0.616 56.926 56.287 0.038 0.000 0.987 110 K CB 0.477 32.992 32.500 0.025 0.000 0.800 110 K HN 0.525 nan 8.250 nan 0.000 0.486 111 Q N -0.054 119.780 119.800 0.057 0.000 2.274 111 Q HA 0.476 4.816 4.340 0.000 0.000 0.260 111 Q C -0.836 175.217 176.000 0.089 0.000 0.974 111 Q CA -0.530 55.309 55.803 0.060 0.000 0.876 111 Q CB 1.977 30.746 28.738 0.053 0.000 1.297 111 Q HN 0.239 nan 8.270 nan 0.000 0.446 112 A N 1.984 124.843 122.820 0.065 0.000 2.136 112 A HA -0.264 4.056 4.320 0.000 0.000 0.274 112 A C 0.443 178.080 177.584 0.089 0.000 1.388 112 A CA 0.992 53.063 52.037 0.057 0.000 0.741 112 A CB -0.995 18.043 19.000 0.062 0.000 1.173 112 A HN 0.912 nan 8.150 nan 0.000 0.329 113 R N 0.941 121.480 120.500 0.066 0.000 2.237 113 R HA 0.065 4.405 4.340 0.000 0.000 0.195 113 R C 2.444 178.764 176.300 0.034 0.000 0.956 113 R CA 0.860 57.011 56.100 0.085 0.000 1.029 113 R CB -0.157 30.185 30.300 0.071 0.000 0.972 113 R HN 0.900 nan 8.270 nan 0.000 0.493 114 S N 1.649 117.347 115.700 -0.003 0.000 2.380 114 S HA -0.174 4.296 4.470 0.000 0.000 0.229 114 S C 0.565 175.119 174.600 -0.076 0.000 1.043 114 S CA 1.296 59.478 58.200 -0.030 0.000 1.038 114 S CB -0.023 63.154 63.200 -0.038 0.000 0.872 114 S HN 0.209 nan 8.310 nan 0.000 0.456 115 K N 0.101 120.407 120.400 -0.157 0.000 2.174 115 K HA 0.309 4.629 4.320 0.000 0.000 0.275 115 K C -0.487 175.918 176.600 -0.324 0.000 1.015 115 K CA -0.295 55.762 56.287 -0.383 0.000 0.933 115 K CB 0.370 32.481 32.500 -0.649 0.000 1.025 115 K HN 0.335 nan 8.250 nan 0.000 0.463 116 Y N -0.376 119.948 120.300 0.040 0.000 4.912 116 Y HA -0.195 4.355 4.550 0.000 0.000 0.252 116 Y C 0.821 176.743 175.900 0.036 0.000 0.965 116 Y CA 0.700 58.828 58.100 0.047 0.000 1.978 116 Y CB -2.517 35.972 38.460 0.048 0.000 1.477 116 Y HN 1.082 nan 8.280 nan 0.000 0.606 117 G N 0.340 109.207 108.800 0.111 0.000 2.306 117 G HA2 -0.000 3.960 3.960 0.000 0.000 0.274 117 G HA3 -0.000 3.960 3.960 0.000 0.000 0.274 117 G C -0.283 174.665 174.900 0.081 0.000 0.890 117 G CA 0.433 45.579 45.100 0.076 0.000 1.298 117 G HN 0.727 nan 8.290 nan 0.000 0.445 118 V N 1.225 121.185 119.914 0.076 0.000 2.962 118 V HA 0.626 4.746 4.120 0.000 0.000 0.313 118 V C 0.430 176.550 176.094 0.043 0.000 1.099 118 V CA -1.050 61.287 62.300 0.061 0.000 0.971 118 V CB 2.184 34.049 31.823 0.071 0.000 1.028 118 V HN 0.564 nan 8.190 nan 0.000 0.430 119 K N 1.286 121.706 120.400 0.034 0.000 2.416 119 K HA 0.601 4.921 4.320 0.000 0.000 0.244 119 K C -0.384 176.230 176.600 0.023 0.000 1.044 119 K CA -1.079 55.223 56.287 0.025 0.000 0.972 119 K CB 0.775 33.287 32.500 0.020 0.000 1.286 119 K HN 0.377 nan 8.250 nan 0.000 0.500 120 R N 2.630 123.140 120.500 0.018 0.000 2.370 120 R HA 0.070 4.410 4.340 0.000 0.000 0.309 120 R C -1.904 174.405 176.300 0.015 0.000 1.059 120 R CA -1.099 55.010 56.100 0.016 0.000 0.981 120 R CB 0.064 30.372 30.300 0.013 0.000 0.972 120 R HN 0.451 nan 8.270 nan 0.000 0.437 121 P HA 0.077 nan 4.420 nan 0.000 0.237 121 P C -0.914 176.393 177.300 0.011 0.000 1.723 121 P CA -0.198 62.910 63.100 0.014 0.000 0.882 121 P CB -0.035 31.674 31.700 0.014 0.000 1.810 122 K N -0.635 119.771 120.400 0.010 0.000 3.653 122 K HA -0.123 4.197 4.320 0.000 0.000 0.275 122 K C 0.706 177.311 176.600 0.008 0.000 0.962 122 K CA 0.175 56.467 56.287 0.008 0.000 0.773 122 K CB -1.907 30.597 32.500 0.007 0.000 1.463 122 K HN 0.488 nan 8.250 nan 0.000 0.450 123 A N 0.000 122.825 122.820 0.008 0.000 2.254 123 A HA 0.000 4.320 4.320 0.000 0.000 0.244 123 A CA 0.000 52.042 52.037 0.008 0.000 0.836 123 A CB 0.000 19.005 19.000 0.009 0.000 0.831 123 A HN 0.000 nan 8.150 nan 0.000 0.486