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 3pyu_1_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTV 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 0.000 177.598 177.584 0.024 0.000 1.274 2 A CA 0.000 52.049 52.037 0.020 0.000 0.836 2 A CB 0.000 19.011 19.000 0.019 0.000 0.831 3 R N 1.094 121.606 120.500 0.021 0.000 2.824 3 R HA 0.104 4.444 4.340 -0.000 0.000 0.240 3 R C 0.779 177.097 176.300 0.031 0.000 1.548 3 R CA -0.231 55.884 56.100 0.024 0.000 1.119 3 R CB -0.613 29.699 30.300 0.019 0.000 1.189 3 R HN 0.550 nan 8.270 nan 0.000 0.596 4 I N 1.697 122.290 120.570 0.040 0.000 2.054 4 I HA -0.180 3.990 4.170 -0.000 0.000 0.231 4 I C 1.606 177.752 176.117 0.049 0.000 1.052 4 I CA 1.219 62.547 61.300 0.047 0.000 1.320 4 I CB -1.184 36.852 38.000 0.061 0.000 1.063 4 I HN 0.401 nan 8.210 nan 0.000 0.393 5 A N 0.391 123.246 122.820 0.059 0.000 3.033 5 A HA 0.470 4.790 4.320 -0.000 0.000 0.250 5 A C 1.565 179.178 177.584 0.049 0.000 1.633 5 A CA 0.574 52.648 52.037 0.062 0.000 1.290 5 A CB -1.240 17.811 19.000 0.085 0.000 1.048 5 A HN 0.828 nan 8.150 nan 0.000 0.648 6 G N -1.506 107.317 108.800 0.037 0.000 2.507 6 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.240 6 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.240 6 G C 0.951 175.865 174.900 0.024 0.000 1.119 6 G CA 1.036 46.153 45.100 0.028 0.000 0.664 6 G HN 1.118 nan 8.290 nan 0.000 0.516 7 V N 0.133 120.064 119.914 0.028 0.000 3.161 7 V HA 0.247 4.367 4.120 -0.000 0.000 0.228 7 V C 0.903 177.013 176.094 0.027 0.000 1.415 7 V CA 0.770 63.083 62.300 0.021 0.000 1.285 7 V CB 0.500 32.332 31.823 0.014 0.000 1.100 7 V HN 0.429 nan 8.190 nan 0.000 0.478 8 E N 1.403 121.627 120.200 0.040 0.000 2.414 8 E HA 0.291 4.641 4.350 -0.000 0.000 0.263 8 E C -0.842 175.783 176.600 0.042 0.000 1.000 8 E CA 0.408 56.837 56.400 0.049 0.000 0.914 8 E CB 0.773 30.520 29.700 0.079 0.000 0.948 8 E HN 0.408 nan 8.360 nan 0.000 0.444 9 I N 4.819 125.406 120.570 0.030 0.000 2.698 9 I HA 0.157 4.327 4.170 -0.000 0.000 0.276 9 I C -2.058 174.065 176.117 0.010 0.000 1.166 9 I CA -1.698 59.615 61.300 0.021 0.000 1.101 9 I CB 1.182 39.188 38.000 0.010 0.000 1.305 9 I HN 0.274 nan 8.210 nan 0.000 0.526 10 P HA 0.219 nan 4.420 nan 0.000 0.226 10 P C 0.057 177.361 177.300 0.007 0.000 1.783 10 P CA -0.048 63.062 63.100 0.016 0.000 0.980 10 P CB -0.048 31.697 31.700 0.076 0.000 1.967 11 R N 0.860 121.353 120.500 -0.012 0.000 2.571 11 R HA 0.202 4.542 4.340 -0.000 0.000 0.259 11 R C 0.799 177.090 176.300 -0.015 0.000 1.226 11 R CA -0.788 55.308 56.100 -0.006 0.000 1.157 11 R CB 0.036 30.331 30.300 -0.008 0.000 1.220 11 R HN 0.132 nan 8.270 nan 0.000 0.605 12 N N 1.248 119.944 118.700 -0.006 0.000 2.698 12 N HA -0.222 4.518 4.740 -0.000 0.000 0.258 12 N C -0.837 174.669 175.510 -0.006 0.000 0.978 12 N CA 1.356 54.402 53.050 -0.007 0.000 0.777 12 N CB -0.579 37.900 38.487 -0.014 0.000 0.907 12 N HN 0.443 nan 8.380 nan 0.000 0.543 13 K N -0.645 119.760 120.400 0.009 0.000 2.685 13 K HA 0.217 4.537 4.320 -0.000 0.000 0.290 13 K C -0.731 175.896 176.600 0.046 0.000 1.018 13 K CA -0.815 55.487 56.287 0.025 0.000 0.860 13 K CB 1.299 33.809 32.500 0.017 0.000 1.498 13 K HN -0.088 nan 8.250 nan 0.000 0.390 14 R N 1.345 121.881 120.500 0.059 0.000 2.538 14 R HA -0.061 4.279 4.340 -0.000 0.000 0.273 14 R C 1.402 177.743 176.300 0.069 0.000 0.967 14 R CA 0.732 56.867 56.100 0.060 0.000 1.101 14 R CB -0.087 30.251 30.300 0.064 0.000 0.908 14 R HN 0.591 nan 8.270 nan 0.000 0.411 15 V N 0.479 120.427 119.914 0.057 0.000 2.407 15 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 15 V C 1.847 177.984 176.094 0.072 0.000 1.055 15 V CA 2.093 64.430 62.300 0.061 0.000 1.049 15 V CB -0.515 31.338 31.823 0.050 0.000 0.662 15 V HN 0.746 nan 8.190 nan 0.000 0.455 16 D N 1.032 121.471 120.400 0.065 0.000 2.103 16 D HA -0.121 4.519 4.640 -0.000 0.000 0.199 16 D C 2.093 178.432 176.300 0.064 0.000 0.978 16 D CA 1.754 55.791 54.000 0.062 0.000 0.829 16 D CB -0.696 40.133 40.800 0.048 0.000 0.981 16 D HN 0.442 nan 8.370 nan 0.000 0.464 17 V N 1.607 121.567 119.914 0.077 0.000 2.453 17 V HA -0.099 4.021 4.120 -0.000 0.000 0.247 17 V C 2.938 179.145 176.094 0.188 0.000 1.048 17 V CA 1.473 63.826 62.300 0.088 0.000 1.049 17 V CB -0.927 30.972 31.823 0.127 0.000 0.672 17 V HN 0.342 nan 8.190 nan 0.000 0.457 18 A N 0.157 123.104 122.820 0.212 0.000 1.917 18 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 18 A C 2.159 179.880 177.584 0.229 0.000 1.182 18 A CA 1.690 53.879 52.037 0.254 0.000 0.633 18 A CB -0.519 18.561 19.000 0.133 0.000 0.819 18 A HN 0.397 nan 8.150 nan 0.000 0.448 19 L N -0.118 121.191 121.223 0.144 0.000 2.201 19 L HA -0.105 4.235 4.340 -0.000 0.000 0.212 19 L C 2.582 179.501 176.870 0.082 0.000 1.105 19 L CA 2.226 57.136 54.840 0.117 0.000 0.775 19 L CB -1.947 40.175 42.059 0.106 0.000 0.913 19 L HN 0.416 nan 8.230 nan 0.000 0.440 20 T N -1.262 113.308 114.554 0.026 0.000 2.746 20 T HA -0.224 4.126 4.350 -0.000 0.000 0.267 20 T C 1.802 176.439 174.700 -0.106 0.000 1.039 20 T CA 1.264 63.308 62.100 -0.093 0.000 1.142 20 T CB -0.423 68.319 68.868 -0.210 0.000 0.866 20 T HN 0.230 nan 8.240 nan 0.000 0.444 21 Y N 1.044 121.354 120.300 0.017 0.000 2.315 21 Y HA -0.007 4.543 4.550 -0.000 0.000 0.288 21 Y C 1.042 176.969 175.900 0.046 0.000 1.154 21 Y CA -0.164 57.952 58.100 0.027 0.000 1.229 21 Y CB -0.430 38.049 38.460 0.032 0.000 0.980 21 Y HN 0.148 nan 8.280 nan 0.000 0.540 22 I N 0.724 121.403 120.570 0.181 0.000 2.668 22 I HA -0.223 3.947 4.170 -0.000 0.000 0.285 22 I C 0.207 176.396 176.117 0.120 0.000 1.168 22 I CA -0.548 60.843 61.300 0.151 0.000 1.424 22 I CB -0.948 37.128 38.000 0.127 0.000 1.377 22 I HN 0.100 nan 8.210 nan 0.000 0.560 23 Y N 5.203 125.532 120.300 0.049 0.000 2.544 23 Y HA 0.366 4.916 4.550 -0.000 0.000 0.330 23 Y C 1.345 177.250 175.900 0.008 0.000 1.136 23 Y CA 1.349 59.463 58.100 0.023 0.000 1.417 23 Y CB 0.629 39.103 38.460 0.023 0.000 1.229 23 Y HN 0.871 nan 8.280 nan 0.000 0.532 24 G N 4.961 113.538 108.800 -0.372 0.000 2.195 24 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.246 24 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.246 24 G C -0.476 174.304 174.900 -0.199 0.000 0.984 24 G CA 0.050 45.019 45.100 -0.218 0.000 0.633 24 G HN 0.505 nan 8.290 nan 0.000 0.525 25 I N 1.852 122.337 120.570 -0.142 0.000 2.439 25 I HA 0.571 4.741 4.170 -0.000 0.000 0.283 25 I C 1.108 177.151 176.117 -0.124 0.000 1.023 25 I CA -0.348 60.892 61.300 -0.100 0.000 1.100 25 I CB 0.508 38.535 38.000 0.045 0.000 1.238 25 I HN 0.142 nan 8.210 nan 0.000 0.445 26 G N 4.695 113.396 108.800 -0.164 0.000 2.714 26 G HA2 0.215 4.175 3.960 -0.000 0.000 0.197 26 G HA3 0.215 4.175 3.960 -0.000 0.000 0.197 26 G C 0.753 175.592 174.900 -0.101 0.000 1.449 26 G CA 0.050 45.059 45.100 -0.151 0.000 1.065 26 G HN 0.501 nan 8.290 nan 0.000 0.575 27 K N -0.722 119.620 120.400 -0.096 0.000 2.098 27 K HA 0.231 4.551 4.320 -0.000 0.000 0.203 27 K C 2.513 179.096 176.600 -0.028 0.000 1.051 27 K CA 1.644 57.895 56.287 -0.060 0.000 0.957 27 K CB -0.589 31.873 32.500 -0.063 0.000 0.738 27 K HN 0.327 nan 8.250 nan 0.000 0.447 28 A N 1.070 123.864 122.820 -0.043 0.000 1.855 28 A HA -0.084 4.236 4.320 -0.000 0.000 0.215 28 A C 2.029 179.632 177.584 0.032 0.000 1.191 28 A CA 1.397 53.425 52.037 -0.016 0.000 0.613 28 A CB -0.501 18.472 19.000 -0.045 0.000 0.829 28 A HN 0.320 nan 8.150 nan 0.000 0.442 29 R N -0.311 120.178 120.500 -0.019 0.000 2.303 29 R HA -0.072 4.268 4.340 -0.000 0.000 0.225 29 R C 2.119 178.572 176.300 0.254 0.000 1.114 29 R CA 0.840 57.010 56.100 0.117 0.000 1.007 29 R CB -0.359 29.808 30.300 -0.222 0.000 0.861 29 R HN 0.551 nan 8.270 nan 0.000 0.471 30 A N 1.373 124.266 122.820 0.122 0.000 1.903 30 A HA -0.086 4.234 4.320 -0.000 0.000 0.213 30 A C 1.709 179.361 177.584 0.114 0.000 1.185 30 A CA 0.804 52.910 52.037 0.115 0.000 0.628 30 A CB 0.001 19.036 19.000 0.058 0.000 0.830 30 A HN 0.141 nan 8.150 nan 0.000 0.446 31 K N 0.110 120.565 120.400 0.092 0.000 2.515 31 K HA -0.058 4.262 4.320 -0.000 0.000 0.196 31 K C 1.777 178.446 176.600 0.114 0.000 1.038 31 K CA 0.891 57.228 56.287 0.084 0.000 0.967 31 K CB 0.121 32.656 32.500 0.058 0.000 0.780 31 K HN 0.542 nan 8.250 nan 0.000 0.483 32 E N 1.164 121.466 120.200 0.170 0.000 2.086 32 E HA -0.071 4.279 4.350 -0.000 0.000 0.190 32 E C 1.809 178.541 176.600 0.219 0.000 0.975 32 E CA 0.870 57.399 56.400 0.214 0.000 0.813 32 E CB 0.093 30.018 29.700 0.375 0.000 0.768 32 E HN 0.249 nan 8.360 nan 0.000 0.457 33 A N 1.124 124.084 122.820 0.233 0.000 2.067 33 A HA -0.038 4.282 4.320 -0.000 0.000 0.219 33 A C 2.308 180.009 177.584 0.196 0.000 1.158 33 A CA 0.623 52.863 52.037 0.338 0.000 0.661 33 A CB -0.391 18.764 19.000 0.258 0.000 0.801 33 A HN 0.251 nan 8.150 nan 0.000 0.452 34 L N -0.922 120.377 121.223 0.126 0.000 2.023 34 L HA -0.144 4.196 4.340 -0.000 0.000 0.205 34 L C 2.446 179.338 176.870 0.036 0.000 1.073 34 L CA 1.579 56.460 54.840 0.068 0.000 0.745 34 L CB -0.587 41.509 42.059 0.062 0.000 0.900 34 L HN 0.398 nan 8.230 nan 0.000 0.435 35 E N -0.270 119.959 120.200 0.048 0.000 2.274 35 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 35 E C 1.533 178.132 176.600 -0.001 0.000 0.996 35 E CA 0.486 56.901 56.400 0.025 0.000 0.840 35 E CB 0.155 29.879 29.700 0.039 0.000 0.772 35 E HN 0.138 nan 8.360 nan 0.000 0.491 36 K N 0.412 120.810 120.400 -0.003 0.000 2.417 36 K HA 0.058 4.378 4.320 -0.000 0.000 0.196 36 K C 1.071 177.520 176.600 -0.251 0.000 1.023 36 K CA 0.692 56.920 56.287 -0.098 0.000 1.122 36 K CB 0.764 33.242 32.500 -0.037 0.000 0.850 36 K HN 0.218 nan 8.250 nan 0.000 0.521 37 T N -5.203 109.255 114.554 -0.162 0.000 3.328 37 T HA 0.186 4.537 4.350 -0.000 0.000 0.305 37 T C 1.066 175.717 174.700 -0.082 0.000 0.939 37 T CA 0.319 62.318 62.100 -0.169 0.000 0.950 37 T CB 0.414 69.173 68.868 -0.181 0.000 1.182 37 T HN 0.141 nan 8.240 nan 0.000 0.545 38 G N 2.359 111.127 108.800 -0.054 0.000 2.244 38 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.274 38 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.274 38 G C 0.161 175.051 174.900 -0.016 0.000 1.002 38 G CA 0.334 45.416 45.100 -0.030 0.000 0.740 38 G HN 0.633 nan 8.290 nan 0.000 0.516 39 I N 0.630 121.194 120.570 -0.010 0.000 2.556 39 I HA 0.112 4.282 4.170 -0.000 0.000 0.284 39 I C 0.785 176.909 176.117 0.012 0.000 1.114 39 I CA -1.023 60.279 61.300 0.003 0.000 1.418 39 I CB 0.559 38.567 38.000 0.013 0.000 1.394 39 I HN 0.129 nan 8.210 nan 0.000 0.552 40 N N 9.058 127.764 118.700 0.011 0.000 2.475 40 N HA 0.137 4.877 4.740 -0.000 0.000 0.267 40 N C -1.777 173.746 175.510 0.021 0.000 1.169 40 N CA -1.297 51.761 53.050 0.014 0.000 0.947 40 N CB 0.999 39.492 38.487 0.011 0.000 1.061 40 N HN 0.261 nan 8.380 nan 0.000 0.466 41 P HA -0.016 nan 4.420 nan 0.000 0.226 41 P C 0.428 177.745 177.300 0.028 0.000 1.153 41 P CA 0.674 63.791 63.100 0.030 0.000 0.777 41 P CB 0.221 31.939 31.700 0.029 0.000 0.794 42 A N -0.223 122.610 122.820 0.022 0.000 1.841 42 A HA -0.053 4.267 4.320 -0.000 0.000 0.214 42 A C 1.395 178.992 177.584 0.022 0.000 1.195 42 A CA 1.689 53.738 52.037 0.021 0.000 0.611 42 A CB -1.884 17.126 19.000 0.016 0.000 0.835 42 A HN 0.308 nan 8.150 nan 0.000 0.443 43 T N -1.412 113.153 114.554 0.020 0.000 2.663 43 T HA 0.339 4.689 4.350 -0.000 0.000 0.325 43 T C 0.601 175.314 174.700 0.023 0.000 1.059 43 T CA -0.313 61.798 62.100 0.019 0.000 1.039 43 T CB 0.439 69.316 68.868 0.015 0.000 0.996 43 T HN 0.362 nan 8.240 nan 0.000 0.539 44 R N 0.069 120.581 120.500 0.021 0.000 2.751 44 R HA 0.575 4.915 4.340 -0.000 0.000 0.217 44 R C 1.368 177.682 176.300 0.023 0.000 1.436 44 R CA -0.780 55.334 56.100 0.023 0.000 1.006 44 R CB -0.303 30.007 30.300 0.018 0.000 2.065 44 R HN 0.521 nan 8.270 nan 0.000 0.525 45 V N 1.008 120.934 119.914 0.021 0.000 3.645 45 V HA 0.031 4.151 4.120 -0.000 0.000 0.275 45 V C 1.643 177.745 176.094 0.014 0.000 1.356 45 V CA 0.470 62.782 62.300 0.020 0.000 1.051 45 V CB -0.163 31.674 31.823 0.022 0.000 0.828 45 V HN 0.660 nan 8.190 nan 0.000 0.441 46 K N 1.741 122.147 120.400 0.011 0.000 2.444 46 K HA 0.037 4.357 4.320 -0.000 0.000 0.193 46 K C -0.078 176.527 176.600 0.008 0.000 1.024 46 K CA 1.147 57.438 56.287 0.008 0.000 1.077 46 K CB 0.025 32.528 32.500 0.005 0.000 0.833 46 K HN 0.581 nan 8.250 nan 0.000 0.517 47 D N 1.089 121.494 120.400 0.009 0.000 3.216 47 D HA 0.123 4.763 4.640 -0.000 0.000 0.348 47 D C -0.295 176.010 176.300 0.009 0.000 1.407 47 D CA -0.613 53.392 54.000 0.008 0.000 0.744 47 D CB -0.190 40.614 40.800 0.007 0.000 1.264 47 D HN 0.306 nan 8.370 nan 0.000 0.543 48 L N -2.106 119.123 121.223 0.010 0.000 2.334 48 L HA 0.828 5.168 4.340 -0.000 0.000 0.273 48 L C -0.280 176.595 176.870 0.008 0.000 1.013 48 L CA -0.723 54.124 54.840 0.010 0.000 0.816 48 L CB 1.906 43.974 42.059 0.015 0.000 1.278 48 L HN -0.184 nan 8.230 nan 0.000 0.431 49 T N 1.294 115.851 114.554 0.006 0.000 2.937 49 T HA 0.030 4.380 4.350 -0.000 0.000 0.316 49 T C 0.967 175.669 174.700 0.005 0.000 1.079 49 T CA 0.118 62.220 62.100 0.003 0.000 1.131 49 T CB 0.909 69.777 68.868 0.000 0.000 1.000 49 T HN 0.811 nan 8.240 nan 0.000 0.549 50 E N 1.643 121.846 120.200 0.004 0.000 2.106 50 E HA -0.050 4.300 4.350 -0.000 0.000 0.192 50 E C 2.395 178.998 176.600 0.004 0.000 0.984 50 E CA 1.031 57.434 56.400 0.005 0.000 0.806 50 E CB -0.370 29.332 29.700 0.004 0.000 0.750 50 E HN 0.702 nan 8.360 nan 0.000 0.458 51 A N 1.348 124.168 122.820 0.000 0.000 1.917 51 A HA -0.310 4.010 4.320 -0.000 0.000 0.219 51 A C 1.964 179.546 177.584 -0.002 0.000 1.182 51 A CA 1.980 54.015 52.037 -0.003 0.000 0.633 51 A CB -0.517 18.478 19.000 -0.008 0.000 0.819 51 A HN 0.213 nan 8.150 nan 0.000 0.448 52 E N -0.628 119.572 120.200 -0.000 0.000 2.216 52 E HA -0.025 4.325 4.350 -0.000 0.000 0.192 52 E C 1.701 178.310 176.600 0.016 0.000 0.988 52 E CA 0.761 57.163 56.400 0.004 0.000 0.834 52 E CB -0.116 29.586 29.700 0.004 0.000 0.772 52 E HN 0.364 nan 8.360 nan 0.000 0.479 53 V N 0.442 120.365 119.914 0.016 0.000 2.867 53 V HA -0.176 3.944 4.120 -0.000 0.000 0.260 53 V C 1.643 177.751 176.094 0.023 0.000 1.099 53 V CA 1.182 63.494 62.300 0.021 0.000 1.122 53 V CB -0.131 31.702 31.823 0.016 0.000 0.708 53 V HN 0.165 nan 8.190 nan 0.000 0.490 54 V N -1.193 118.733 119.914 0.019 0.000 3.359 54 V HA 0.093 4.213 4.120 -0.000 0.000 0.245 54 V C 2.235 178.343 176.094 0.023 0.000 1.247 54 V CA 0.811 63.123 62.300 0.020 0.000 1.145 54 V CB -0.027 31.803 31.823 0.012 0.000 0.906 54 V HN 0.414 nan 8.190 nan 0.000 0.464 55 R N 0.572 121.079 120.500 0.013 0.000 2.061 55 R HA -0.082 4.258 4.340 -0.000 0.000 0.230 55 R C 2.317 178.631 176.300 0.023 0.000 1.140 55 R CA 1.620 57.718 56.100 -0.002 0.000 0.940 55 R CB -0.302 29.982 30.300 -0.026 0.000 0.839 55 R HN 0.383 nan 8.270 nan 0.000 0.429 56 L N 1.350 122.597 121.223 0.041 0.000 2.156 56 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 56 L C 2.588 179.541 176.870 0.139 0.000 1.095 56 L CA 1.448 56.350 54.840 0.103 0.000 0.770 56 L CB -0.823 41.285 42.059 0.081 0.000 0.914 56 L HN 0.346 nan 8.230 nan 0.000 0.439 57 R N -0.063 120.487 120.500 0.084 0.000 2.092 57 R HA -0.207 4.133 4.340 -0.000 0.000 0.226 57 R C 2.058 178.394 176.300 0.060 0.000 1.140 57 R CA 1.482 57.622 56.100 0.066 0.000 0.910 57 R CB -0.425 29.903 30.300 0.047 0.000 0.822 57 R HN 0.190 nan 8.270 nan 0.000 0.433 58 E N 0.086 120.320 120.200 0.056 0.000 2.233 58 E HA -0.234 4.116 4.350 -0.000 0.000 0.199 58 E C 1.655 178.291 176.600 0.059 0.000 1.004 58 E CA 1.128 57.554 56.400 0.044 0.000 0.819 58 E CB -0.418 29.305 29.700 0.038 0.000 0.738 58 E HN 0.379 nan 8.360 nan 0.000 0.478 59 Y N 1.064 121.323 120.300 -0.069 0.000 2.006 59 Y HA -0.270 4.280 4.550 0.000 0.000 0.266 59 Y C 2.365 178.155 175.900 -0.184 0.000 1.133 59 Y CA 1.924 59.953 58.100 -0.119 0.000 1.098 59 Y CB -0.849 37.542 38.460 -0.114 0.000 0.969 59 Y HN -0.141 nan 8.280 nan 0.000 0.482 60 V N 1.129 120.804 119.914 -0.398 0.000 2.427 60 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 60 V C 2.397 178.333 176.094 -0.263 0.000 1.051 60 V CA 2.057 64.026 62.300 -0.552 0.000 1.048 60 V CB -0.871 30.812 31.823 -0.233 0.000 0.666 60 V HN 0.539 nan 8.190 nan 0.000 0.456 61 E N 0.896 121.037 120.200 -0.097 0.000 2.070 61 E HA -0.320 4.030 4.350 -0.000 0.000 0.197 61 E C 2.003 178.581 176.600 -0.037 0.000 1.004 61 E CA 1.992 58.380 56.400 -0.020 0.000 0.805 61 E CB -0.153 29.552 29.700 0.008 0.000 0.744 61 E HN 0.605 nan 8.360 nan 0.000 0.451 62 N N -0.889 117.765 118.700 -0.078 0.000 2.392 62 N HA -0.010 4.730 4.740 -0.000 0.000 0.177 62 N C 1.328 176.767 175.510 -0.119 0.000 1.066 62 N CA 1.047 54.060 53.050 -0.062 0.000 0.895 62 N CB 0.065 38.532 38.487 -0.033 0.000 0.988 62 N HN 0.068 nan 8.380 nan 0.000 0.457 63 T N -0.272 114.105 114.554 -0.295 0.000 2.614 63 T HA -0.045 4.305 4.350 -0.000 0.000 0.263 63 T C 0.071 174.641 174.700 -0.216 0.000 1.055 63 T CA 1.755 63.586 62.100 -0.448 0.000 1.162 63 T CB -0.132 68.084 68.868 -1.087 0.000 0.863 63 T HN 0.456 nan 8.240 nan 0.000 0.414 64 W N 1.504 122.743 121.300 -0.102 0.000 3.029 64 W HA 0.625 5.285 4.660 0.000 0.000 0.339 64 W C -1.287 175.206 176.519 -0.044 0.000 1.198 64 W CA -2.582 54.723 57.345 -0.065 0.000 1.148 64 W CB 0.246 29.663 29.460 -0.073 0.000 1.451 64 W HN -0.034 nan 8.180 nan 0.000 0.564 65 K N 2.569 123.125 120.400 0.260 0.000 2.524 65 K HA 0.403 4.723 4.320 -0.000 0.000 0.279 65 K C -0.153 176.522 176.600 0.124 0.000 0.993 65 K CA 0.158 56.529 56.287 0.140 0.000 1.030 65 K CB 0.266 32.807 32.500 0.070 0.000 0.891 65 K HN 0.892 nan 8.250 nan 0.000 0.488 66 L N -2.742 118.557 121.223 0.127 0.000 3.133 66 L HA 0.520 4.860 4.340 -0.000 0.000 0.280 66 L C -0.967 175.996 176.870 0.153 0.000 1.009 66 L CA -1.283 53.637 54.840 0.132 0.000 0.982 66 L CB 1.116 43.267 42.059 0.153 0.000 1.530 66 L HN 0.856 nan 8.230 nan 0.000 0.394 67 E N -0.040 120.291 120.200 0.218 0.000 7.174 67 E HA -0.105 4.245 4.350 -0.000 0.000 0.185 67 E C 0.825 177.475 176.600 0.084 0.000 1.447 67 E CA 1.850 58.346 56.400 0.160 0.000 2.477 67 E CB -1.380 28.377 29.700 0.095 0.000 1.696 67 E HN 1.285 nan 8.360 nan 0.000 0.481 68 G N 0.380 109.173 108.800 -0.011 0.000 2.485 68 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.221 68 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.221 68 G C 1.077 175.967 174.900 -0.017 0.000 1.115 68 G CA 1.516 46.576 45.100 -0.067 0.000 0.751 68 G HN 0.598 nan 8.290 nan 0.000 0.567 69 E N 0.201 120.413 120.200 0.021 0.000 2.150 69 E HA -0.055 4.295 4.350 -0.000 0.000 0.193 69 E C 2.389 179.017 176.600 0.046 0.000 0.985 69 E CA 0.653 57.071 56.400 0.029 0.000 0.814 69 E CB -0.407 29.315 29.700 0.037 0.000 0.752 69 E HN 0.477 nan 8.360 nan 0.000 0.466 70 L N 0.841 122.113 121.223 0.082 0.000 2.005 70 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 70 L C 2.945 179.883 176.870 0.113 0.000 1.072 70 L CA 1.400 56.305 54.840 0.108 0.000 0.744 70 L CB -0.167 41.995 42.059 0.171 0.000 0.895 70 L HN 0.028 nan 8.230 nan 0.000 0.433 71 R N -0.298 120.275 120.500 0.121 0.000 2.105 71 R HA -0.191 4.149 4.340 -0.000 0.000 0.239 71 R C 2.295 178.609 176.300 0.023 0.000 1.135 71 R CA 1.520 57.660 56.100 0.066 0.000 0.967 71 R CB -0.448 29.777 30.300 -0.125 0.000 0.861 71 R HN 0.606 nan 8.270 nan 0.000 0.442 72 A N 0.523 123.347 122.820 0.006 0.000 1.917 72 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 72 A C 2.023 179.611 177.584 0.007 0.000 1.182 72 A CA 1.863 53.900 52.037 0.000 0.000 0.633 72 A CB -0.599 18.400 19.000 -0.001 0.000 0.819 72 A HN 0.545 nan 8.150 nan 0.000 0.448 73 E N -0.345 119.866 120.200 0.018 0.000 2.072 73 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 73 E C 1.915 178.520 176.600 0.009 0.000 0.985 73 E CA 1.301 57.708 56.400 0.013 0.000 0.801 73 E CB -0.153 29.558 29.700 0.018 0.000 0.750 73 E HN 0.313 nan 8.360 nan 0.000 0.452 74 V N 1.378 121.307 119.914 0.026 0.000 2.252 74 V HA -0.331 3.789 4.120 -0.000 0.000 0.249 74 V C 2.467 178.563 176.094 0.002 0.000 1.056 74 V CA 2.116 64.432 62.300 0.026 0.000 1.022 74 V CB -0.839 31.025 31.823 0.068 0.000 0.641 74 V HN 0.476 nan 8.190 nan 0.000 0.445 75 A N -0.665 122.157 122.820 0.003 0.000 2.015 75 A HA 0.007 4.327 4.320 -0.000 0.000 0.219 75 A C 2.332 179.900 177.584 -0.027 0.000 1.163 75 A CA 1.867 53.897 52.037 -0.013 0.000 0.646 75 A CB -0.550 18.444 19.000 -0.010 0.000 0.806 75 A HN 0.584 nan 8.150 nan 0.000 0.448 76 A N 0.372 123.179 122.820 -0.020 0.000 1.874 76 A HA -0.121 4.199 4.320 -0.000 0.000 0.214 76 A C 1.820 179.382 177.584 -0.036 0.000 1.189 76 A CA 1.264 53.287 52.037 -0.023 0.000 0.615 76 A CB -0.582 18.410 19.000 -0.013 0.000 0.830 76 A HN 0.532 nan 8.150 nan 0.000 0.443 77 N N 0.220 118.897 118.700 -0.037 0.000 2.430 77 N HA -0.121 4.619 4.740 -0.000 0.000 0.186 77 N C 1.550 177.010 175.510 -0.085 0.000 1.032 77 N CA 1.389 54.411 53.050 -0.048 0.000 0.893 77 N CB -0.308 38.156 38.487 -0.039 0.000 0.957 77 N HN 0.607 nan 8.380 nan 0.000 0.442 78 I N 1.341 121.844 120.570 -0.112 0.000 2.296 78 I HA -0.184 3.986 4.170 -0.000 0.000 0.242 78 I C 1.916 177.964 176.117 -0.115 0.000 1.087 78 I CA 0.851 62.042 61.300 -0.181 0.000 1.393 78 I CB -0.203 37.671 38.000 -0.210 0.000 1.093 78 I HN -0.014 nan 8.210 nan 0.000 0.421 79 K N 0.856 121.212 120.400 -0.073 0.000 2.218 79 K HA -0.244 4.076 4.320 -0.000 0.000 0.205 79 K C 2.166 178.741 176.600 -0.040 0.000 1.046 79 K CA 1.398 57.656 56.287 -0.047 0.000 0.933 79 K CB -0.338 32.143 32.500 -0.032 0.000 0.728 79 K HN 0.269 nan 8.250 nan 0.000 0.454 80 R N 1.471 121.946 120.500 -0.043 0.000 2.057 80 R HA -0.028 4.312 4.340 -0.000 0.000 0.229 80 R C 2.043 178.323 176.300 -0.032 0.000 1.136 80 R CA 1.010 57.091 56.100 -0.031 0.000 0.952 80 R CB -0.213 30.070 30.300 -0.028 0.000 0.848 80 R HN 0.108 nan 8.270 nan 0.000 0.430 81 L N 0.879 122.073 121.223 -0.048 0.000 2.549 81 L HA -0.113 4.227 4.340 -0.000 0.000 0.230 81 L C 2.460 179.308 176.870 -0.037 0.000 1.162 81 L CA 0.678 55.493 54.840 -0.042 0.000 0.834 81 L CB -0.291 41.728 42.059 -0.066 0.000 0.947 81 L HN 0.453 nan 8.230 nan 0.000 0.452 82 M N 0.325 119.900 119.600 -0.042 0.000 2.398 82 M HA -0.092 4.388 4.480 -0.000 0.000 0.261 82 M C 1.882 178.170 176.300 -0.021 0.000 1.125 82 M CA 1.479 56.760 55.300 -0.031 0.000 1.183 82 M CB -0.095 32.484 32.600 -0.035 0.000 1.322 82 M HN 0.264 nan 8.290 nan 0.000 0.467 83 D N 0.337 120.725 120.400 -0.019 0.000 2.351 83 D HA -0.168 4.472 4.640 -0.000 0.000 0.216 83 D C 1.465 177.758 176.300 -0.011 0.000 0.968 83 D CA 1.079 55.070 54.000 -0.014 0.000 0.899 83 D CB -0.194 40.598 40.800 -0.013 0.000 0.907 83 D HN 0.486 nan 8.370 nan 0.000 0.514 84 I N -0.688 119.876 120.570 -0.011 0.000 4.338 84 I HA 0.294 4.464 4.170 -0.000 0.000 0.315 84 I C 1.103 177.215 176.117 -0.007 0.000 1.262 84 I CA 1.109 62.405 61.300 -0.006 0.000 1.298 84 I CB 0.801 38.799 38.000 -0.002 0.000 1.257 84 I HN 0.184 nan 8.210 nan 0.000 0.444 85 G N 1.769 110.563 108.800 -0.011 0.000 2.392 85 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.215 85 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.215 85 G C 0.344 175.237 174.900 -0.011 0.000 1.097 85 G CA -0.119 44.969 45.100 -0.020 0.000 0.840 85 G HN 0.746 nan 8.290 nan 0.000 0.492 86 C N -1.899 117.407 119.300 0.009 0.000 2.649 86 C HA 0.608 5.068 4.460 -0.000 0.000 0.377 86 C C 1.642 176.665 174.990 0.056 0.000 1.321 86 C CA -0.400 58.647 59.018 0.049 0.000 2.368 86 C CB 0.150 27.922 27.740 0.054 0.000 2.597 86 C HN 0.467 nan 8.230 nan 0.000 0.678 87 Y N 0.359 120.669 120.300 0.017 0.000 2.421 87 Y HA -0.019 4.531 4.550 -0.000 0.000 0.292 87 Y C 2.821 178.741 175.900 0.034 0.000 1.136 87 Y CA 1.761 59.873 58.100 0.021 0.000 1.255 87 Y CB -0.194 38.275 38.460 0.015 0.000 0.991 87 Y HN 0.703 nan 8.280 nan 0.000 0.552 88 R N -1.306 119.301 120.500 0.179 0.000 2.119 88 R HA -0.044 4.296 4.340 -0.000 0.000 0.222 88 R C 2.505 178.890 176.300 0.141 0.000 1.088 88 R CA 0.996 57.184 56.100 0.147 0.000 0.984 88 R CB -0.549 29.818 30.300 0.111 0.000 0.884 88 R HN 0.363 nan 8.270 nan 0.000 0.447 89 G N 0.690 109.536 108.800 0.077 0.000 2.395 89 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.214 89 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.214 89 G C 1.213 176.149 174.900 0.061 0.000 1.177 89 G CA 0.081 45.211 45.100 0.049 0.000 0.794 89 G HN 0.129 nan 8.290 nan 0.000 0.532 90 L N 0.718 121.936 121.223 -0.008 0.000 2.749 90 L HA 0.097 4.437 4.340 -0.000 0.000 0.245 90 L C 2.509 179.361 176.870 -0.031 0.000 1.156 90 L CA -0.095 54.715 54.840 -0.049 0.000 0.890 90 L CB -0.050 41.921 42.059 -0.147 0.000 1.036 90 L HN 0.090 nan 8.230 nan 0.000 0.441 91 R N -1.285 119.240 120.500 0.042 0.000 2.128 91 R HA 0.009 4.349 4.340 -0.000 0.000 0.211 91 R C 1.798 178.090 176.300 -0.014 0.000 1.067 91 R CA 0.789 56.898 56.100 0.016 0.000 1.010 91 R CB -0.407 29.913 30.300 0.032 0.000 0.922 91 R HN 0.376 nan 8.270 nan 0.000 0.457 92 H N 0.198 119.260 119.070 -0.013 0.000 2.495 92 H HA 0.086 4.642 4.556 0.000 0.000 0.287 92 H C 1.951 177.270 175.328 -0.015 0.000 1.033 92 H CA 0.895 56.938 56.048 -0.009 0.000 1.307 92 H CB 0.168 29.926 29.762 -0.005 0.000 1.401 92 H HN -0.094 nan 8.280 nan 0.000 0.555 93 R N 0.580 121.134 120.500 0.089 0.000 2.092 93 R HA -0.027 4.313 4.340 -0.000 0.000 0.226 93 R C 2.245 178.550 176.300 0.009 0.000 1.140 93 R CA 1.461 57.581 56.100 0.033 0.000 0.910 93 R CB -0.334 29.969 30.300 0.005 0.000 0.822 93 R HN 0.150 nan 8.270 nan 0.000 0.433 94 R N -0.784 119.711 120.500 -0.010 0.000 2.241 94 R HA -0.057 4.283 4.340 -0.000 0.000 0.224 94 R C 0.371 176.658 176.300 -0.022 0.000 1.101 94 R CA 1.125 57.214 56.100 -0.018 0.000 0.995 94 R CB 0.004 30.288 30.300 -0.026 0.000 0.870 94 R HN 0.582 nan 8.270 nan 0.000 0.463 95 G N -0.144 108.639 108.800 -0.030 0.000 2.141 95 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.242 95 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.242 95 G C 0.013 174.865 174.900 -0.081 0.000 0.982 95 G CA 0.136 45.203 45.100 -0.055 0.000 0.662 95 G HN 0.193 nan 8.290 nan 0.000 0.527 96 L N 1.413 122.593 121.223 -0.071 0.000 2.475 96 L HA 0.433 4.773 4.340 -0.000 0.000 0.250 96 L C -1.019 175.793 176.870 -0.096 0.000 1.224 96 L CA -1.919 52.883 54.840 -0.062 0.000 0.821 96 L CB 0.201 42.241 42.059 -0.032 0.000 1.141 96 L HN -0.002 nan 8.230 nan 0.000 0.494 97 P HA 0.041 nan 4.420 nan 0.000 0.274 97 P C -0.038 177.239 177.300 -0.038 0.000 1.246 97 P CA -0.215 62.845 63.100 -0.065 0.000 0.795 97 P CB 1.103 32.784 31.700 -0.032 0.000 1.006 98 V N 1.060 120.958 119.914 -0.027 0.000 3.483 98 V HA 0.193 4.313 4.120 -0.000 0.000 0.301 98 V C 1.819 177.936 176.094 0.038 0.000 1.389 98 V CA 0.548 62.866 62.300 0.030 0.000 1.101 98 V CB -0.895 30.971 31.823 0.072 0.000 0.971 98 V HN 0.396 nan 8.190 nan 0.000 0.434 99 R N 1.028 121.539 120.500 0.018 0.000 2.317 99 R HA 0.345 4.685 4.340 -0.000 0.000 0.208 99 R C 1.685 177.994 176.300 0.015 0.000 0.914 99 R CA 0.620 56.728 56.100 0.015 0.000 1.060 99 R CB 0.023 30.325 30.300 0.004 0.000 1.015 99 R HN 0.484 nan 8.270 nan 0.000 0.498 100 G N 0.847 109.662 108.800 0.026 0.000 2.160 100 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.251 100 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.251 100 G C -0.134 174.775 174.900 0.015 0.000 1.008 100 G CA 0.336 45.452 45.100 0.027 0.000 0.724 100 G HN 0.389 nan 8.290 nan 0.000 0.514 101 Q N -0.613 119.192 119.800 0.009 0.000 2.407 101 Q HA 0.463 4.803 4.340 -0.000 0.000 0.214 101 Q C 0.742 176.745 176.000 0.004 0.000 1.043 101 Q CA -0.598 55.207 55.803 0.003 0.000 0.983 101 Q CB 0.642 29.379 28.738 -0.002 0.000 1.211 101 Q HN 0.386 nan 8.270 nan 0.000 0.564 102 R N 1.540 122.040 120.500 0.001 0.000 2.402 102 R HA -0.010 4.330 4.340 -0.000 0.000 0.331 102 R C 0.838 177.138 176.300 0.001 0.000 1.040 102 R CA 0.385 56.486 56.100 0.002 0.000 0.980 102 R CB -0.233 30.067 30.300 -0.000 0.000 0.967 102 R HN 0.789 nan 8.270 nan 0.000 0.440 103 T N -0.407 114.149 114.554 0.003 0.000 3.043 103 T HA -0.087 4.263 4.350 -0.000 0.000 0.263 103 T C 1.802 176.502 174.700 0.000 0.000 1.094 103 T CA 0.167 62.268 62.100 0.001 0.000 1.127 103 T CB 0.086 68.956 68.868 0.004 0.000 0.905 103 T HN 0.484 nan 8.240 nan 0.000 0.490 104 R N 2.095 122.596 120.500 0.002 0.000 2.082 104 R HA -0.064 4.276 4.340 -0.000 0.000 0.234 104 R C 0.806 177.105 176.300 -0.000 0.000 1.136 104 R CA 1.782 57.883 56.100 0.001 0.000 0.935 104 R CB -0.831 29.470 30.300 0.002 0.000 0.842 104 R HN 0.550 nan 8.270 nan 0.000 0.430 105 T N 0.352 114.905 114.554 -0.001 0.000 2.771 105 T HA 0.095 4.445 4.350 -0.000 0.000 0.290 105 T C 0.641 175.339 174.700 -0.003 0.000 1.005 105 T CA -0.445 61.654 62.100 -0.002 0.000 0.944 105 T CB 0.277 69.143 68.868 -0.002 0.000 1.147 105 T HN 0.461 nan 8.240 nan 0.000 0.534 106 N N 1.591 120.289 118.700 -0.004 0.000 1.271 106 N HA -0.347 4.393 4.740 -0.000 0.000 0.167 106 N C 1.201 176.707 175.510 -0.007 0.000 0.405 106 N CA 1.233 54.280 53.050 -0.005 0.000 0.821 106 N CB -1.119 37.365 38.487 -0.005 0.000 1.633 106 N HN 1.518 nan 8.380 nan 0.000 0.836 107 A N -2.328 120.487 122.820 -0.008 0.000 3.157 107 A HA -0.173 4.147 4.320 -0.000 0.000 0.237 107 A C 1.373 178.949 177.584 -0.014 0.000 1.330 107 A CA 1.172 53.202 52.037 -0.012 0.000 0.992 107 A CB -1.933 17.059 19.000 -0.013 0.000 1.131 107 A HN 0.575 nan 8.150 nan 0.000 0.781 108 R N 0.049 120.543 120.500 -0.010 0.000 2.105 108 R HA -0.073 4.267 4.340 -0.000 0.000 0.239 108 R C 2.215 178.508 176.300 -0.012 0.000 1.135 108 R CA 2.312 58.406 56.100 -0.010 0.000 0.967 108 R CB -1.110 29.186 30.300 -0.007 0.000 0.861 108 R HN 0.745 nan 8.270 nan 0.000 0.442 109 T N -0.032 114.515 114.554 -0.012 0.000 2.760 109 T HA -0.183 4.167 4.350 -0.000 0.000 0.269 109 T C 1.715 176.405 174.700 -0.016 0.000 1.047 109 T CA 1.579 63.672 62.100 -0.011 0.000 1.139 109 T CB -0.119 68.743 68.868 -0.011 0.000 0.855 109 T HN 0.274 nan 8.240 nan 0.000 0.471 110 R N -0.118 120.368 120.500 -0.024 0.000 2.254 110 R HA 0.198 4.538 4.340 -0.000 0.000 0.193 110 R C 2.346 178.626 176.300 -0.032 0.000 0.929 110 R CA 0.245 56.324 56.100 -0.036 0.000 1.038 110 R CB 0.226 30.490 30.300 -0.059 0.000 1.009 110 R HN 0.315 nan 8.270 nan 0.000 0.512 111 K N -0.025 120.360 120.400 -0.024 0.000 2.116 111 K HA 0.090 4.410 4.320 -0.000 0.000 0.203 111 K C 0.756 177.347 176.600 -0.014 0.000 1.052 111 K CA 0.866 57.142 56.287 -0.020 0.000 0.952 111 K CB 0.281 32.771 32.500 -0.016 0.000 0.729 111 K HN 0.241 nan 8.250 nan 0.000 0.446 112 G N 1.915 110.708 108.800 -0.011 0.000 2.603 112 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.686 112 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.686 112 G C -2.955 171.942 174.900 -0.005 0.000 1.286 112 G CA -1.105 43.991 45.100 -0.007 0.000 0.871 112 G HN -0.092 nan 8.290 nan 0.000 0.568 113 P HA 0.211 nan 4.420 nan 0.000 0.267 113 P C 0.160 177.458 177.300 -0.003 0.000 1.200 113 P CA -0.022 63.077 63.100 -0.003 0.000 0.772 113 P CB 0.361 32.060 31.700 -0.001 0.000 0.855 114 R N 2.044 122.542 120.500 -0.003 0.000 2.513 114 R HA -0.034 4.306 4.340 -0.000 0.000 0.333 114 R C 0.132 176.431 176.300 -0.002 0.000 0.925 114 R CA 0.483 56.581 56.100 -0.003 0.000 1.072 114 R CB -0.381 29.918 30.300 -0.002 0.000 0.914 114 R HN 0.331 nan 8.270 nan 0.000 0.408 115 K N 2.630 123.029 120.400 -0.003 0.000 2.244 115 K HA 0.117 4.437 4.320 -0.000 0.000 0.263 115 K C 0.776 177.375 176.600 -0.002 0.000 1.103 115 K CA -0.221 56.065 56.287 -0.003 0.000 0.966 115 K CB 1.128 33.626 32.500 -0.003 0.000 1.429 115 K HN 0.365 nan 8.250 nan 0.000 0.434 116 T N 0.416 114.969 114.554 -0.002 0.000 2.529 116 T HA -0.159 4.191 4.350 -0.000 0.000 0.261 116 T C 0.820 175.519 174.700 -0.002 0.000 1.110 116 T CA 1.117 63.216 62.100 -0.002 0.000 1.192 116 T CB -0.284 68.583 68.868 -0.001 0.000 0.864 116 T HN 0.374 nan 8.240 nan 0.000 0.407 117 V N 0.000 119.913 119.914 -0.001 0.000 2.409 117 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 117 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 117 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 117 V HN 0.000 nan 8.190 nan 0.000 0.556