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 2a8v_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNLTELKNTP VSELITLGEN MGLENLARMR KQDIIFAILK QHAKSGEDIF DATA SEQUENCE GDGVLEILQD GFGFLRSADS SYLAGPDDIY VSPSQIRRFN LRTGDTISGK DATA SEQUENCE IRPPKEGERY FALLKVNE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.404 176.300 0.174 0.000 1.140 1 M CA 0.000 55.334 55.300 0.056 0.000 0.988 1 M CB 0.000 32.507 32.600 -0.155 0.000 1.302 2 N N 3.349 122.106 118.700 0.096 0.000 2.321 2 N HA 0.333 5.073 4.740 -0.000 0.000 0.299 2 N C 0.238 175.769 175.510 0.034 0.000 1.048 2 N CA -0.454 52.659 53.050 0.106 0.000 0.836 2 N CB 2.010 40.535 38.487 0.064 0.000 1.269 2 N HN 0.841 nan 8.380 nan 0.000 0.486 3 L N 3.868 125.102 121.223 0.018 0.000 1.990 3 L HA -0.150 4.190 4.340 -0.000 0.000 0.213 3 L C 1.895 178.745 176.870 -0.033 0.000 1.072 3 L CA 2.181 56.993 54.840 -0.046 0.000 0.755 3 L CB -1.083 40.923 42.059 -0.088 0.000 0.889 3 L HN 0.676 nan 8.230 nan 0.000 0.432 4 T N -0.727 113.823 114.554 -0.006 0.000 2.720 4 T HA -0.244 4.106 4.350 -0.000 0.000 0.268 4 T C 1.730 176.420 174.700 -0.017 0.000 1.037 4 T CA 1.606 63.702 62.100 -0.007 0.000 1.144 4 T CB -0.256 68.618 68.868 0.010 0.000 0.864 4 T HN 0.521 nan 8.240 nan 0.000 0.444 5 E N 0.704 120.897 120.200 -0.012 0.000 2.023 5 E HA -0.142 4.208 4.350 -0.000 0.000 0.196 5 E C 2.154 178.738 176.600 -0.028 0.000 1.003 5 E CA 1.119 57.508 56.400 -0.019 0.000 0.809 5 E CB -0.253 29.438 29.700 -0.015 0.000 0.755 5 E HN 0.422 nan 8.360 nan 0.000 0.449 6 L N 0.813 122.017 121.223 -0.032 0.000 2.127 6 L HA -0.185 4.155 4.340 -0.000 0.000 0.211 6 L C 2.730 179.569 176.870 -0.051 0.000 1.089 6 L CA 1.347 56.162 54.840 -0.041 0.000 0.757 6 L CB -0.394 41.638 42.059 -0.044 0.000 0.899 6 L HN 0.108 nan 8.230 nan 0.000 0.434 7 K N 0.216 120.581 120.400 -0.057 0.000 2.211 7 K HA -0.160 4.160 4.320 -0.000 0.000 0.204 7 K C 1.064 177.632 176.600 -0.053 0.000 1.047 7 K CA 1.266 57.513 56.287 -0.067 0.000 0.935 7 K CB 0.064 32.526 32.500 -0.064 0.000 0.728 7 K HN 0.344 nan 8.250 nan 0.000 0.452 8 N N 0.594 119.269 118.700 -0.041 0.000 2.279 8 N HA 0.022 4.762 4.740 -0.000 0.000 0.226 8 N C -0.810 174.681 175.510 -0.032 0.000 1.126 8 N CA 0.249 53.278 53.050 -0.035 0.000 0.846 8 N CB 1.147 39.617 38.487 -0.029 0.000 1.050 8 N HN 0.022 nan 8.380 nan 0.000 0.502 9 T N 1.750 116.283 114.554 -0.035 0.000 2.859 9 T HA 0.357 4.707 4.350 -0.000 0.000 0.281 9 T C -2.565 172.117 174.700 -0.030 0.000 1.005 9 T CA -1.416 60.666 62.100 -0.030 0.000 1.025 9 T CB 2.180 71.030 68.868 -0.030 0.000 0.977 9 T HN -0.119 nan 8.240 nan 0.000 0.458 10 P HA 0.053 nan 4.420 nan 0.000 0.263 10 P C 1.073 178.359 177.300 -0.023 0.000 1.195 10 P CA -0.069 63.017 63.100 -0.023 0.000 0.762 10 P CB 0.373 32.062 31.700 -0.018 0.000 0.799 11 V N 2.881 122.780 119.914 -0.025 0.000 2.370 11 V HA -0.307 3.813 4.120 -0.000 0.000 0.252 11 V C 2.252 178.336 176.094 -0.017 0.000 1.068 11 V CA 2.638 64.924 62.300 -0.024 0.000 1.061 11 V CB -1.502 30.306 31.823 -0.025 0.000 0.656 11 V HN 0.697 nan 8.190 nan 0.000 0.455 12 S N -0.051 115.641 115.700 -0.015 0.000 2.402 12 S HA -0.233 4.237 4.470 -0.000 0.000 0.229 12 S C 1.933 176.528 174.600 -0.009 0.000 1.021 12 S CA 1.569 59.763 58.200 -0.010 0.000 0.974 12 S CB -0.283 62.912 63.200 -0.009 0.000 0.800 12 S HN 0.734 nan 8.310 nan 0.000 0.484 13 E N 0.952 121.145 120.200 -0.011 0.000 2.158 13 E HA 0.070 4.420 4.350 -0.000 0.000 0.191 13 E C 1.989 178.582 176.600 -0.011 0.000 0.982 13 E CA 0.643 57.037 56.400 -0.010 0.000 0.823 13 E CB -0.234 29.458 29.700 -0.013 0.000 0.766 13 E HN 0.584 nan 8.360 nan 0.000 0.468 14 L N 0.613 121.828 121.223 -0.014 0.000 2.046 14 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 14 L C 2.424 179.291 176.870 -0.005 0.000 1.077 14 L CA 0.914 55.746 54.840 -0.013 0.000 0.747 14 L CB -0.448 41.600 42.059 -0.019 0.000 0.896 14 L HN 0.249 nan 8.230 nan 0.000 0.432 15 I N -0.331 120.236 120.570 -0.004 0.000 2.127 15 I HA -0.317 3.853 4.170 -0.000 0.000 0.241 15 I C 2.563 178.683 176.117 0.004 0.000 1.075 15 I CA 1.851 63.152 61.300 0.001 0.000 1.334 15 I CB -0.713 37.286 38.000 -0.000 0.000 1.040 15 I HN 0.270 nan 8.210 nan 0.000 0.405 16 T N 1.407 115.963 114.554 0.002 0.000 2.652 16 T HA -0.205 4.145 4.350 -0.000 0.000 0.267 16 T C 1.869 176.573 174.700 0.006 0.000 1.039 16 T CA 1.625 63.727 62.100 0.004 0.000 1.153 16 T CB -0.505 68.364 68.868 0.001 0.000 0.863 16 T HN 0.242 nan 8.240 nan 0.000 0.428 17 L N 1.597 122.822 121.223 0.003 0.000 2.079 17 L HA 0.080 4.420 4.340 -0.000 0.000 0.210 17 L C 2.420 179.297 176.870 0.012 0.000 1.081 17 L CA 2.116 56.959 54.840 0.004 0.000 0.752 17 L CB -1.152 40.903 42.059 -0.007 0.000 0.896 17 L HN 0.273 nan 8.230 nan 0.000 0.433 18 G N -1.200 107.609 108.800 0.014 0.000 2.396 18 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.214 18 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.214 18 G C 1.380 176.297 174.900 0.028 0.000 1.166 18 G CA 0.521 45.636 45.100 0.025 0.000 0.793 18 G HN 0.554 nan 8.290 nan 0.000 0.533 19 E N 0.724 120.937 120.200 0.021 0.000 2.347 19 E HA -0.043 4.307 4.350 -0.000 0.000 0.196 19 E C 1.362 177.975 176.600 0.022 0.000 1.008 19 E CA 0.237 56.649 56.400 0.021 0.000 0.852 19 E CB 0.035 29.744 29.700 0.015 0.000 0.783 19 E HN 0.238 nan 8.360 nan 0.000 0.505 20 N N -0.086 118.627 118.700 0.022 0.000 2.383 20 N HA 0.097 4.837 4.740 -0.000 0.000 0.192 20 N C 0.893 176.422 175.510 0.033 0.000 1.141 20 N CA 0.458 53.522 53.050 0.024 0.000 0.851 20 N CB 0.367 38.866 38.487 0.021 0.000 0.976 20 N HN 0.210 nan 8.380 nan 0.000 0.465 21 M N -1.788 117.835 119.600 0.039 0.000 2.313 21 M HA 0.225 4.705 4.480 -0.000 0.000 0.273 21 M C 0.701 177.029 176.300 0.046 0.000 1.049 21 M CA -0.004 55.328 55.300 0.053 0.000 1.004 21 M CB 1.083 33.726 32.600 0.071 0.000 1.461 21 M HN 0.137 nan 8.290 nan 0.000 0.514 22 G N 1.210 110.031 108.800 0.035 0.000 2.184 22 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.206 22 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.206 22 G C -0.038 174.879 174.900 0.029 0.000 0.995 22 G CA -0.544 44.574 45.100 0.030 0.000 0.651 22 G HN 0.325 nan 8.290 nan 0.000 0.511 23 L N 1.287 122.530 121.223 0.033 0.000 2.397 23 L HA 0.550 4.890 4.340 -0.000 0.000 0.271 23 L C 0.413 177.298 176.870 0.025 0.000 1.148 23 L CA -0.582 54.277 54.840 0.032 0.000 0.825 23 L CB 0.682 42.765 42.059 0.039 0.000 1.117 23 L HN 0.059 nan 8.230 nan 0.000 0.456 24 E N 1.663 121.876 120.200 0.023 0.000 2.232 24 E HA 0.180 4.530 4.350 -0.000 0.000 0.265 24 E C -0.365 176.245 176.600 0.017 0.000 1.001 24 E CA -0.930 55.481 56.400 0.018 0.000 0.870 24 E CB 0.678 30.387 29.700 0.015 0.000 1.175 24 E HN 0.380 nan 8.360 nan 0.000 0.407 25 N N 1.453 120.161 118.700 0.014 0.000 2.823 25 N HA -0.217 4.523 4.740 -0.000 0.000 0.287 25 N C 0.532 176.051 175.510 0.014 0.000 1.007 25 N CA 0.383 53.440 53.050 0.012 0.000 0.840 25 N CB -0.512 37.981 38.487 0.010 0.000 0.944 25 N HN 0.428 nan 8.380 nan 0.000 0.590 26 L N -0.260 120.971 121.223 0.014 0.000 2.375 26 L HA 0.024 4.364 4.340 -0.000 0.000 0.215 26 L C 2.295 179.170 176.870 0.008 0.000 1.108 26 L CA 0.667 55.515 54.840 0.014 0.000 0.830 26 L CB -0.164 41.905 42.059 0.016 0.000 0.959 26 L HN 0.400 nan 8.230 nan 0.000 0.457 27 A N 1.431 124.255 122.820 0.006 0.000 2.084 27 A HA -0.209 4.110 4.320 -0.000 0.000 0.221 27 A C 2.113 179.698 177.584 0.001 0.000 1.161 27 A CA 1.664 53.702 52.037 0.002 0.000 0.653 27 A CB -0.524 18.477 19.000 0.002 0.000 0.802 27 A HN 0.590 nan 8.150 nan 0.000 0.457 28 R N -1.548 118.954 120.500 0.004 0.000 2.466 28 R HA 0.454 4.794 4.340 -0.000 0.000 0.279 28 R C -0.097 176.205 176.300 0.004 0.000 0.976 28 R CA -0.160 55.942 56.100 0.003 0.000 1.081 28 R CB -0.107 30.195 30.300 0.004 0.000 1.215 28 R HN 0.432 nan 8.270 nan 0.000 0.546 29 M N 0.767 120.370 119.600 0.004 0.000 2.724 29 M HA 0.403 4.883 4.480 -0.000 0.000 0.310 29 M C -0.311 175.986 176.300 -0.004 0.000 1.217 29 M CA -1.359 53.944 55.300 0.005 0.000 0.894 29 M CB 1.906 34.514 32.600 0.014 0.000 1.719 29 M HN -0.176 nan 8.290 nan 0.000 0.479 30 R N 1.541 122.037 120.500 -0.007 0.000 2.570 30 R HA 0.024 4.364 4.340 -0.000 0.000 0.277 30 R C 0.955 177.231 176.300 -0.041 0.000 1.039 30 R CA 0.613 56.699 56.100 -0.023 0.000 1.065 30 R CB 0.354 30.640 30.300 -0.023 0.000 0.964 30 R HN 0.661 nan 8.270 nan 0.000 0.428 31 K N 2.689 123.058 120.400 -0.052 0.000 2.034 31 K HA -0.332 3.988 4.320 -0.000 0.000 0.214 31 K C 1.505 178.034 176.600 -0.118 0.000 1.051 31 K CA 2.232 58.478 56.287 -0.069 0.000 0.931 31 K CB -0.045 32.414 32.500 -0.068 0.000 0.715 31 K HN 0.743 nan 8.250 nan 0.000 0.446 32 Q N 0.132 119.835 119.800 -0.162 0.000 2.152 32 Q HA -0.226 4.114 4.340 -0.000 0.000 0.206 32 Q C 1.122 176.899 176.000 -0.372 0.000 0.985 32 Q CA 2.261 57.874 55.803 -0.317 0.000 0.863 32 Q CB -0.013 28.550 28.738 -0.291 0.000 0.904 32 Q HN 0.404 nan 8.270 nan 0.000 0.422 33 D N 0.088 120.403 120.400 -0.142 0.000 2.149 33 D HA -0.073 4.567 4.640 -0.000 0.000 0.201 33 D C 1.854 178.182 176.300 0.047 0.000 0.972 33 D CA 0.851 54.857 54.000 0.010 0.000 0.835 33 D CB -0.131 40.699 40.800 0.050 0.000 0.966 33 D HN 0.354 nan 8.370 nan 0.000 0.476 34 I N 0.697 121.265 120.570 -0.004 0.000 2.179 34 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 34 I C 2.284 178.417 176.117 0.027 0.000 1.088 34 I CA 0.860 62.170 61.300 0.016 0.000 1.357 34 I CB -0.191 37.804 38.000 -0.008 0.000 1.051 34 I HN -0.026 nan 8.210 nan 0.000 0.409 35 I N 0.039 120.586 120.570 -0.038 0.000 2.226 35 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 35 I C 2.441 178.625 176.117 0.112 0.000 1.100 35 I CA 1.414 62.694 61.300 -0.033 0.000 1.374 35 I CB -0.401 37.510 38.000 -0.149 0.000 1.057 35 I HN 0.086 nan 8.210 nan 0.000 0.413 36 F N 1.263 121.247 119.950 0.057 0.000 2.134 36 F HA -0.193 4.334 4.527 -0.000 0.000 0.299 36 F C 2.674 178.581 175.800 0.178 0.000 1.097 36 F CA 1.039 59.137 58.000 0.163 0.000 1.264 36 F CB -1.356 37.760 39.000 0.194 0.000 1.001 36 F HN 0.027 nan 8.300 nan 0.000 0.479 37 A N 0.339 123.342 122.820 0.305 0.000 1.877 37 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 37 A C 2.374 180.057 177.584 0.164 0.000 1.186 37 A CA 1.705 53.856 52.037 0.191 0.000 0.620 37 A CB -1.102 17.974 19.000 0.126 0.000 0.822 37 A HN 0.357 nan 8.150 nan 0.000 0.443 38 I N -0.485 120.170 120.570 0.141 0.000 2.226 38 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 38 I C 2.426 178.634 176.117 0.151 0.000 1.100 38 I CA 1.100 62.466 61.300 0.110 0.000 1.374 38 I CB -0.318 37.716 38.000 0.056 0.000 1.057 38 I HN 0.315 nan 8.210 nan 0.000 0.413 39 L N 0.401 121.744 121.223 0.199 0.000 2.027 39 L HA -0.203 4.137 4.340 -0.000 0.000 0.206 39 L C 2.612 179.664 176.870 0.304 0.000 1.074 39 L CA 1.476 56.469 54.840 0.254 0.000 0.745 39 L CB -0.518 41.701 42.059 0.265 0.000 0.898 39 L HN 0.172 nan 8.230 nan 0.000 0.433 40 K N -0.354 120.225 120.400 0.298 0.000 2.063 40 K HA -0.282 4.038 4.320 -0.000 0.000 0.208 40 K C 2.109 178.782 176.600 0.121 0.000 1.048 40 K CA 1.691 58.078 56.287 0.166 0.000 0.928 40 K CB -0.144 32.416 32.500 0.099 0.000 0.713 40 K HN 0.147 nan 8.250 nan 0.000 0.442 41 Q N 0.473 120.354 119.800 0.136 0.000 2.050 41 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 41 Q C 1.964 178.044 176.000 0.134 0.000 0.980 41 Q CA 1.815 57.685 55.803 0.112 0.000 0.840 41 Q CB -0.301 28.505 28.738 0.113 0.000 0.898 41 Q HN 0.373 nan 8.270 nan 0.000 0.424 42 H N -0.650 118.457 119.070 0.063 0.000 2.353 42 H HA 0.021 4.577 4.556 -0.000 0.000 0.300 42 H C 1.616 176.968 175.328 0.040 0.000 1.090 42 H CA 1.926 58.006 56.048 0.054 0.000 1.327 42 H CB -0.275 29.528 29.762 0.068 0.000 1.383 42 H HN 0.375 nan 8.280 nan 0.000 0.508 43 A N 0.659 123.538 122.820 0.098 0.000 1.898 43 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 43 A C 2.174 179.741 177.584 -0.029 0.000 1.181 43 A CA 1.470 53.516 52.037 0.015 0.000 0.620 43 A CB -0.237 18.800 19.000 0.063 0.000 0.819 43 A HN 0.399 nan 8.150 nan 0.000 0.442 44 K N 0.631 121.027 120.400 -0.006 0.000 2.442 44 K HA -0.064 4.256 4.320 -0.000 0.000 0.198 44 K C 1.871 178.452 176.600 -0.031 0.000 1.042 44 K CA 1.165 57.440 56.287 -0.020 0.000 0.958 44 K CB -0.114 32.381 32.500 -0.008 0.000 0.766 44 K HN 0.652 nan 8.250 nan 0.000 0.474 45 S N -0.636 115.037 115.700 -0.045 0.000 2.603 45 S HA 0.069 4.539 4.470 -0.000 0.000 0.220 45 S C 1.327 175.878 174.600 -0.083 0.000 0.967 45 S CA 0.492 58.657 58.200 -0.057 0.000 0.920 45 S CB 0.207 63.368 63.200 -0.065 0.000 0.773 45 S HN 0.405 nan 8.310 nan 0.000 0.529 46 G N -0.034 108.711 108.800 -0.091 0.000 2.157 46 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.239 46 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.239 46 G C -0.154 174.673 174.900 -0.122 0.000 0.982 46 G CA 0.186 45.234 45.100 -0.086 0.000 0.650 46 G HN 0.615 nan 8.290 nan 0.000 0.527 47 E N 0.864 120.936 120.200 -0.214 0.000 2.280 47 E HA 0.541 4.890 4.350 -0.000 0.000 0.264 47 E C -0.080 176.401 176.600 -0.198 0.000 1.064 47 E CA -0.681 55.550 56.400 -0.281 0.000 0.900 47 E CB 0.557 29.842 29.700 -0.691 0.000 1.123 47 E HN 0.197 nan 8.360 nan 0.000 0.418 48 D N 1.207 121.536 120.400 -0.119 0.000 2.264 48 D HA 0.340 4.980 4.640 -0.000 0.000 0.249 48 D C -0.042 176.176 176.300 -0.137 0.000 1.070 48 D CA -0.140 53.746 54.000 -0.190 0.000 0.912 48 D CB 0.840 41.462 40.800 -0.297 0.000 1.193 48 D HN 0.399 nan 8.370 nan 0.000 0.427 49 I N -1.983 118.404 120.570 -0.306 0.000 2.730 49 I HA 0.635 4.805 4.170 -0.000 0.000 0.298 49 I C -1.229 174.658 176.117 -0.383 0.000 1.089 49 I CA -0.927 60.310 61.300 -0.105 0.000 1.041 49 I CB 1.699 39.768 38.000 0.116 0.000 1.235 49 I HN 0.029 nan 8.210 nan 0.000 0.423 50 F N 1.975 121.973 119.950 0.081 0.000 2.611 50 F HA 0.965 5.492 4.527 0.000 0.000 0.324 50 F C 0.655 176.474 175.800 0.032 0.000 1.061 50 F CA -0.655 57.378 58.000 0.055 0.000 0.954 50 F CB 2.108 41.132 39.000 0.040 0.000 1.301 50 F HN 0.783 nan 8.300 nan 0.000 0.482 51 G N -0.166 108.771 108.800 0.229 0.000 2.721 51 G HA2 0.675 4.635 3.960 -0.000 0.000 0.296 51 G HA3 0.675 4.635 3.960 -0.000 0.000 0.296 51 G C -2.343 172.620 174.900 0.106 0.000 1.383 51 G CA -0.741 44.435 45.100 0.128 0.000 0.788 51 G HN 0.801 nan 8.290 nan 0.000 0.500 52 D N -2.772 117.675 120.400 0.079 0.000 2.755 52 D HA 0.674 5.314 4.640 -0.000 0.000 0.277 52 D C -0.045 176.297 176.300 0.070 0.000 1.261 52 D CA 0.137 54.174 54.000 0.062 0.000 0.759 52 D CB 1.039 41.870 40.800 0.051 0.000 1.279 52 D HN 1.609 nan 8.370 nan 0.000 0.420 53 G N -1.410 107.427 108.800 0.061 0.000 2.323 53 G HA2 0.472 4.432 3.960 -0.000 0.000 0.291 53 G HA3 0.472 4.432 3.960 -0.000 0.000 0.291 53 G C -1.854 173.065 174.900 0.033 0.000 1.278 53 G CA -0.306 44.846 45.100 0.087 0.000 0.860 53 G HN 1.191 nan 8.290 nan 0.000 0.504 54 V N 0.805 120.720 119.914 0.000 0.000 2.350 54 V HA 0.666 4.786 4.120 -0.000 0.000 0.276 54 V C 0.117 176.165 176.094 -0.076 0.000 1.028 54 V CA -0.813 61.420 62.300 -0.111 0.000 0.860 54 V CB 0.793 32.406 31.823 -0.350 0.000 0.990 54 V HN 1.119 nan 8.190 nan 0.000 0.453 55 L N 6.710 127.892 121.223 -0.067 0.000 2.638 55 L HA 0.316 4.655 4.340 -0.000 0.000 0.273 55 L C 0.226 177.066 176.870 -0.049 0.000 1.147 55 L CA 0.968 55.777 54.840 -0.052 0.000 0.941 55 L CB -0.037 41.977 42.059 -0.074 0.000 1.251 55 L HN 0.870 nan 8.230 nan 0.000 0.479 56 E N 4.379 124.572 120.200 -0.011 0.000 2.166 56 E HA 0.392 4.742 4.350 -0.000 0.000 0.275 56 E C -1.038 175.558 176.600 -0.007 0.000 0.941 56 E CA -0.910 55.483 56.400 -0.012 0.000 0.784 56 E CB 1.246 30.953 29.700 0.012 0.000 1.115 56 E HN 0.582 nan 8.360 nan 0.000 0.399 57 I N 3.851 124.390 120.570 -0.051 0.000 2.498 57 I HA 0.197 4.367 4.170 -0.000 0.000 0.301 57 I C -0.484 175.542 176.117 -0.151 0.000 0.984 57 I CA -0.623 60.613 61.300 -0.107 0.000 1.204 57 I CB 1.241 39.174 38.000 -0.112 0.000 1.362 57 I HN 0.459 nan 8.210 nan 0.000 0.471 58 L N 5.313 126.344 121.223 -0.321 0.000 2.334 58 L HA 0.347 4.687 4.340 -0.000 0.000 0.275 58 L C 1.336 178.009 176.870 -0.330 0.000 1.036 58 L CA -0.276 54.343 54.840 -0.367 0.000 0.807 58 L CB 1.227 42.880 42.059 -0.677 0.000 1.231 58 L HN 0.693 nan 8.230 nan 0.000 0.438 59 Q N 0.552 120.240 119.800 -0.187 0.000 2.197 59 Q HA -0.252 4.088 4.340 -0.000 0.000 0.211 59 Q C 0.858 176.783 176.000 -0.125 0.000 0.993 59 Q CA 2.005 57.738 55.803 -0.117 0.000 0.883 59 Q CB 0.087 28.789 28.738 -0.059 0.000 0.916 59 Q HN 0.584 nan 8.270 nan 0.000 0.418 60 D N -1.436 118.859 120.400 -0.175 0.000 2.265 60 D HA -0.109 4.531 4.640 -0.000 0.000 0.208 60 D C 1.371 177.629 176.300 -0.069 0.000 0.977 60 D CA 1.524 55.481 54.000 -0.071 0.000 0.871 60 D CB 0.219 41.081 40.800 0.104 0.000 0.925 60 D HN 0.548 nan 8.370 nan 0.000 0.485 61 G N 0.201 108.869 108.800 -0.219 0.000 2.284 61 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.201 61 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.201 61 G C 0.283 175.124 174.900 -0.098 0.000 0.998 61 G CA 0.029 45.067 45.100 -0.103 0.000 0.651 61 G HN 0.332 nan 8.290 nan 0.000 0.489 62 F N 0.779 120.738 119.950 0.014 0.000 2.461 62 F HA 0.928 5.455 4.527 -0.000 0.000 0.332 62 F C 0.566 176.316 175.800 -0.083 0.000 1.073 62 F CA -1.163 56.798 58.000 -0.064 0.000 1.017 62 F CB 1.206 40.235 39.000 0.048 0.000 1.301 62 F HN 0.497 nan 8.300 nan 0.000 0.492 63 G N -0.291 108.490 108.800 -0.030 0.000 2.682 63 G HA2 0.646 4.606 3.960 -0.000 0.000 0.290 63 G HA3 0.646 4.606 3.960 -0.000 0.000 0.290 63 G C -2.469 172.337 174.900 -0.157 0.000 1.425 63 G CA -0.930 44.162 45.100 -0.013 0.000 0.807 63 G HN 0.540 nan 8.290 nan 0.000 0.482 64 F N -0.546 119.412 119.950 0.012 0.000 2.540 64 F HA 0.502 5.029 4.527 -0.000 0.000 0.317 64 F C -0.346 175.445 175.800 -0.015 0.000 1.104 64 F CA -0.873 57.129 58.000 0.003 0.000 0.913 64 F CB 2.298 41.300 39.000 0.002 0.000 1.170 64 F HN 0.106 nan 8.300 nan 0.000 0.450 65 L N 5.141 126.459 121.223 0.158 0.000 2.407 65 L HA 0.284 4.624 4.340 -0.000 0.000 0.282 65 L C 0.373 177.333 176.870 0.151 0.000 1.110 65 L CA -0.152 54.748 54.840 0.101 0.000 0.863 65 L CB -0.489 41.610 42.059 0.067 0.000 1.207 65 L HN 0.418 nan 8.230 nan 0.000 0.454 66 R N 1.648 122.226 120.500 0.130 0.000 2.577 66 R HA 0.542 4.882 4.340 -0.000 0.000 0.269 66 R C 0.137 176.580 176.300 0.239 0.000 1.084 66 R CA -0.390 55.815 56.100 0.174 0.000 1.163 66 R CB 0.880 31.285 30.300 0.176 0.000 1.100 66 R HN 0.663 nan 8.270 nan 0.000 0.547 67 S N -1.200 114.654 115.700 0.256 0.000 2.568 67 S HA 0.525 4.995 4.470 -0.000 0.000 0.302 67 S C 0.712 175.356 174.600 0.074 0.000 1.082 67 S CA -0.402 57.924 58.200 0.210 0.000 1.009 67 S CB 2.100 65.356 63.200 0.092 0.000 1.069 67 S HN 0.599 nan 8.310 nan 0.000 0.500 68 A N 1.251 123.986 122.820 -0.142 0.000 1.930 68 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 68 A C 1.842 179.185 177.584 -0.402 0.000 1.175 68 A CA 1.554 53.116 52.037 -0.791 0.000 0.627 68 A CB -1.003 17.733 19.000 -0.441 0.000 0.815 68 A HN 0.997 nan 8.150 nan 0.000 0.443 69 D N 0.097 120.389 120.400 -0.180 0.000 2.126 69 D HA -0.175 4.465 4.640 -0.000 0.000 0.190 69 D C 1.582 177.816 176.300 -0.110 0.000 1.001 69 D CA 1.842 55.773 54.000 -0.115 0.000 0.841 69 D CB -0.131 40.633 40.800 -0.061 0.000 0.949 69 D HN 0.319 nan 8.370 nan 0.000 0.446 70 S N -0.497 115.154 115.700 -0.082 0.000 2.763 70 S HA 0.094 4.564 4.470 -0.000 0.000 0.237 70 S C 0.527 175.084 174.600 -0.072 0.000 0.966 70 S CA 0.912 59.084 58.200 -0.048 0.000 1.017 70 S CB -0.996 62.208 63.200 0.007 0.000 0.780 70 S HN 0.330 nan 8.310 nan 0.000 0.476 71 S N 0.845 116.438 115.700 -0.177 0.000 3.533 71 S HA -0.248 4.222 4.470 -0.000 0.000 0.347 71 S C -0.106 174.436 174.600 -0.097 0.000 1.101 71 S CA 1.026 59.097 58.200 -0.215 0.000 1.009 71 S CB -1.842 61.303 63.200 -0.092 0.000 0.916 71 S HN 0.843 nan 8.310 nan 0.000 0.496 72 Y N -3.216 117.088 120.300 0.006 0.000 3.689 72 Y HA -0.197 4.353 4.550 -0.000 0.000 0.221 72 Y C 0.308 176.210 175.900 0.003 0.000 1.247 72 Y CA 1.073 59.177 58.100 0.008 0.000 1.671 72 Y CB -2.167 36.297 38.460 0.006 0.000 1.521 72 Y HN 0.580 nan 8.280 nan 0.000 0.632 73 L N -0.817 120.480 121.223 0.124 0.000 2.354 73 L HA 0.841 5.181 4.340 -0.000 0.000 0.264 73 L C 0.672 177.562 176.870 0.032 0.000 1.008 73 L CA -1.251 53.627 54.840 0.064 0.000 0.819 73 L CB 1.810 43.892 42.059 0.038 0.000 1.339 73 L HN 0.162 nan 8.230 nan 0.000 0.420 74 A N 1.281 124.094 122.820 -0.012 0.000 2.572 74 A HA 0.421 4.741 4.320 -0.000 0.000 0.256 74 A C 0.430 178.006 177.584 -0.014 0.000 1.041 74 A CA 0.957 52.949 52.037 -0.076 0.000 0.790 74 A CB -0.751 18.177 19.000 -0.120 0.000 0.947 74 A HN 0.832 nan 8.150 nan 0.000 0.518 75 G N 2.108 110.918 108.800 0.017 0.000 2.680 75 G HA2 0.661 4.621 3.960 -0.000 0.000 0.290 75 G HA3 0.661 4.621 3.960 -0.000 0.000 0.290 75 G C -1.691 173.362 174.900 0.255 0.000 1.355 75 G CA -0.623 44.540 45.100 0.106 0.000 0.903 75 G HN 0.333 nan 8.290 nan 0.000 0.474 76 P HA -0.059 nan 4.420 nan 0.000 0.219 76 P C 0.305 177.977 177.300 0.619 0.000 1.146 76 P CA 1.037 64.401 63.100 0.440 0.000 0.808 76 P CB 0.424 32.301 31.700 0.296 0.000 0.779 77 D N -0.251 120.413 120.400 0.439 0.000 2.328 77 D HA 0.029 4.668 4.640 -0.000 0.000 0.221 77 D C 0.052 176.578 176.300 0.376 0.000 1.072 77 D CA 0.240 54.497 54.000 0.429 0.000 0.850 77 D CB -0.105 40.806 40.800 0.185 0.000 0.922 77 D HN 0.191 nan 8.370 nan 0.000 0.516 78 D N 0.866 121.489 120.400 0.372 0.000 2.449 78 D HA 0.082 4.722 4.640 -0.000 0.000 0.236 78 D C 0.648 177.219 176.300 0.451 0.000 1.149 78 D CA 0.378 54.556 54.000 0.297 0.000 0.878 78 D CB 1.377 42.211 40.800 0.056 0.000 1.198 78 D HN 0.093 nan 8.370 nan 0.000 0.446 79 I N 2.140 122.936 120.570 0.375 0.000 2.354 79 I HA 0.088 4.258 4.170 -0.000 0.000 0.292 79 I C -0.177 176.044 176.117 0.173 0.000 0.989 79 I CA -1.069 60.421 61.300 0.317 0.000 1.188 79 I CB 0.883 39.000 38.000 0.196 0.000 1.342 79 I HN 0.265 nan 8.210 nan 0.000 0.457 80 Y N 7.453 127.717 120.300 -0.059 0.000 2.442 80 Y HA 0.315 4.865 4.550 0.000 0.000 0.330 80 Y C -0.535 175.181 175.900 -0.307 0.000 1.129 80 Y CA -0.133 57.646 58.100 -0.536 0.000 1.365 80 Y CB 0.720 38.926 38.460 -0.422 0.000 1.233 80 Y HN 0.241 nan 8.280 nan 0.000 0.529 81 V N 6.954 126.140 119.914 -1.212 0.000 2.376 81 V HA 0.241 4.361 4.120 -0.000 0.000 0.287 81 V C -0.438 175.022 176.094 -1.056 0.000 1.015 81 V CA -0.820 60.979 62.300 -0.836 0.000 0.834 81 V CB 1.153 32.717 31.823 -0.431 0.000 1.001 81 V HN 0.899 nan 8.190 nan 0.000 0.428 82 S N 4.818 120.066 115.700 -0.752 0.000 2.549 82 S HA 0.263 4.733 4.470 -0.000 0.000 0.279 82 S C -1.572 172.965 174.600 -0.105 0.000 1.321 82 S CA -0.898 57.124 58.200 -0.297 0.000 1.054 82 S CB 1.064 64.271 63.200 0.012 0.000 0.899 82 S HN 0.527 nan 8.310 nan 0.000 0.497 83 P HA -0.208 nan 4.420 nan 0.000 0.221 83 P C 1.370 178.688 177.300 0.028 0.000 1.153 83 P CA 1.795 64.920 63.100 0.041 0.000 0.858 83 P CB -0.128 31.631 31.700 0.098 0.000 0.783 84 S N -0.443 115.278 115.700 0.035 0.000 2.363 84 S HA -0.268 4.202 4.470 -0.000 0.000 0.218 84 S C 1.913 176.556 174.600 0.071 0.000 1.035 84 S CA 1.485 59.714 58.200 0.048 0.000 1.043 84 S CB -1.216 62.015 63.200 0.051 0.000 0.986 84 S HN 0.342 nan 8.310 nan 0.000 0.423 85 Q N 0.558 120.395 119.800 0.062 0.000 2.096 85 Q HA -0.179 4.161 4.340 -0.000 0.000 0.208 85 Q C 2.161 178.238 176.000 0.129 0.000 0.993 85 Q CA 1.658 57.525 55.803 0.107 0.000 0.862 85 Q CB -0.723 27.982 28.738 -0.056 0.000 0.915 85 Q HN 0.443 nan 8.270 nan 0.000 0.416 86 I N 0.615 121.197 120.570 0.019 0.000 2.399 86 I HA -0.271 3.899 4.170 -0.000 0.000 0.254 86 I C 2.109 178.271 176.117 0.075 0.000 1.146 86 I CA 1.544 62.854 61.300 0.017 0.000 1.412 86 I CB -0.359 37.622 38.000 -0.032 0.000 1.076 86 I HN 0.112 nan 8.210 nan 0.000 0.432 87 R N 0.047 120.597 120.500 0.083 0.000 2.052 87 R HA 0.106 4.446 4.340 -0.000 0.000 0.224 87 R C 2.272 178.618 176.300 0.078 0.000 1.149 87 R CA 0.519 56.658 56.100 0.065 0.000 0.962 87 R CB -0.419 29.904 30.300 0.039 0.000 0.856 87 R HN 0.180 nan 8.270 nan 0.000 0.433 88 R N 0.014 120.581 120.500 0.112 0.000 2.316 88 R HA -0.126 4.214 4.340 -0.000 0.000 0.232 88 R C 0.515 176.648 176.300 -0.279 0.000 1.137 88 R CA 1.140 57.214 56.100 -0.043 0.000 1.012 88 R CB -0.019 30.277 30.300 -0.007 0.000 0.859 88 R HN 0.212 nan 8.270 nan 0.000 0.474 89 F N -1.484 118.455 119.950 -0.019 0.000 2.798 89 F HA 0.190 4.717 4.527 -0.000 0.000 0.328 89 F C 0.508 176.296 175.800 -0.020 0.000 1.098 89 F CA -0.824 57.166 58.000 -0.018 0.000 1.172 89 F CB 0.021 39.010 39.000 -0.019 0.000 1.072 89 F HN -0.093 nan 8.300 nan 0.000 0.555 90 N N 1.380 120.151 118.700 0.118 0.000 2.693 90 N HA -0.228 4.512 4.740 -0.000 0.000 0.249 90 N C -0.400 175.147 175.510 0.061 0.000 1.119 90 N CA 0.311 53.397 53.050 0.060 0.000 0.717 90 N CB -1.186 37.318 38.487 0.028 0.000 1.071 90 N HN 0.289 nan 8.380 nan 0.000 0.555 91 L N -0.485 120.787 121.223 0.082 0.000 2.479 91 L HA 0.281 4.620 4.340 -0.000 0.000 0.270 91 L C 1.089 177.959 176.870 0.001 0.000 1.236 91 L CA 0.098 54.960 54.840 0.037 0.000 0.823 91 L CB 0.348 42.413 42.059 0.011 0.000 1.098 91 L HN 0.154 nan 8.230 nan 0.000 0.500 92 R N -0.406 120.083 120.500 -0.018 0.000 2.739 92 R HA 0.312 4.651 4.340 -0.000 0.000 0.271 92 R C -1.067 175.206 176.300 -0.045 0.000 1.010 92 R CA -0.951 55.132 56.100 -0.030 0.000 0.897 92 R CB 1.046 31.332 30.300 -0.023 0.000 1.236 92 R HN 0.462 nan 8.270 nan 0.000 0.466 93 T N 1.401 115.925 114.554 -0.049 0.000 2.778 93 T HA 0.263 4.613 4.350 -0.000 0.000 0.282 93 T C 1.210 175.866 174.700 -0.074 0.000 0.983 93 T CA 1.861 63.925 62.100 -0.060 0.000 1.193 93 T CB 0.026 68.864 68.868 -0.051 0.000 0.938 93 T HN 0.804 nan 8.240 nan 0.000 0.523 94 G N 3.639 112.375 108.800 -0.107 0.000 2.316 94 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.203 94 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.203 94 G C -0.071 174.754 174.900 -0.125 0.000 0.999 94 G CA -0.363 44.657 45.100 -0.134 0.000 0.649 94 G HN 0.651 nan 8.290 nan 0.000 0.489 95 D N 0.896 121.242 120.400 -0.090 0.000 2.354 95 D HA 0.526 5.166 4.640 -0.000 0.000 0.238 95 D C 0.405 176.656 176.300 -0.081 0.000 1.250 95 D CA 1.128 55.086 54.000 -0.069 0.000 0.911 95 D CB 0.575 41.345 40.800 -0.050 0.000 1.163 95 D HN 0.086 nan 8.370 nan 0.000 0.456 96 T N 0.672 115.192 114.554 -0.056 0.000 2.841 96 T HA 0.626 4.976 4.350 -0.000 0.000 0.285 96 T C -0.401 174.276 174.700 -0.039 0.000 0.991 96 T CA -0.506 61.567 62.100 -0.044 0.000 0.966 96 T CB 0.503 69.356 68.868 -0.026 0.000 0.962 96 T HN 0.157 nan 8.240 nan 0.000 0.438 97 I N 1.668 122.216 120.570 -0.038 0.000 2.769 97 I HA 0.642 4.812 4.170 -0.000 0.000 0.298 97 I C -0.320 175.786 176.117 -0.019 0.000 1.128 97 I CA -0.827 60.442 61.300 -0.051 0.000 1.031 97 I CB 2.568 40.507 38.000 -0.102 0.000 1.235 97 I HN 0.513 nan 8.210 nan 0.000 0.423 98 S N 1.491 117.182 115.700 -0.014 0.000 2.588 98 S HA 0.974 5.444 4.470 -0.000 0.000 0.275 98 S C -0.352 174.278 174.600 0.049 0.000 1.130 98 S CA -0.636 57.581 58.200 0.028 0.000 0.855 98 S CB 2.501 65.716 63.200 0.025 0.000 1.116 98 S HN 1.135 nan 8.310 nan 0.000 0.472 99 G N 1.063 109.944 108.800 0.134 0.000 2.327 99 G HA2 0.309 4.269 3.960 -0.000 0.000 0.291 99 G HA3 0.309 4.269 3.960 -0.000 0.000 0.291 99 G C -2.103 172.958 174.900 0.268 0.000 1.290 99 G CA -0.970 44.243 45.100 0.189 0.000 0.857 99 G HN 0.575 nan 8.290 nan 0.000 0.520 100 K N -0.109 120.375 120.400 0.140 0.000 2.202 100 K HA 0.629 4.949 4.320 -0.000 0.000 0.264 100 K C 0.246 176.820 176.600 -0.043 0.000 1.010 100 K CA -0.014 56.204 56.287 -0.116 0.000 0.940 100 K CB 1.090 33.462 32.500 -0.214 0.000 0.983 100 K HN 0.610 nan 8.250 nan 0.000 0.475 101 I N -1.739 118.795 120.570 -0.059 0.000 3.264 101 I HA 0.616 4.786 4.170 -0.000 0.000 0.315 101 I C -1.196 174.967 176.117 0.077 0.000 1.154 101 I CA -1.510 59.827 61.300 0.062 0.000 0.962 101 I CB 2.347 40.447 38.000 0.167 0.000 1.265 101 I HN 0.601 nan 8.210 nan 0.000 0.463 102 R N 1.197 121.773 120.500 0.127 0.000 2.698 102 R HA 0.686 5.026 4.340 -0.000 0.000 0.275 102 R C -3.178 173.084 176.300 -0.063 0.000 1.001 102 R CA -1.691 54.441 56.100 0.053 0.000 0.896 102 R CB 1.827 32.114 30.300 -0.022 0.000 1.218 102 R HN 0.363 nan 8.270 nan 0.000 0.462 103 P HA 0.110 nan 4.420 nan 0.000 0.271 103 P C -2.340 174.561 177.300 -0.665 0.000 1.233 103 P CA -1.076 61.373 63.100 -1.086 0.000 0.789 103 P CB -0.002 31.256 31.700 -0.737 0.000 0.951 104 P HA 0.133 nan 4.420 nan 0.000 0.270 104 P C -0.283 176.846 177.300 -0.285 0.000 1.223 104 P CA 0.283 63.148 63.100 -0.391 0.000 0.785 104 P CB 0.862 32.336 31.700 -0.376 0.000 0.923 105 K N 0.301 120.580 120.400 -0.202 0.000 2.280 105 K HA 0.288 4.608 4.320 -0.000 0.000 0.234 105 K C 0.102 176.618 176.600 -0.140 0.000 1.028 105 K CA -0.929 55.265 56.287 -0.154 0.000 0.882 105 K CB 0.901 33.328 32.500 -0.121 0.000 1.194 105 K HN 0.415 nan 8.250 nan 0.000 0.458 106 E N 0.053 120.186 120.200 -0.111 0.000 2.652 106 E HA -0.087 4.262 4.350 -0.000 0.000 0.255 106 E C 0.631 177.172 176.600 -0.098 0.000 0.952 106 E CA 1.271 57.613 56.400 -0.097 0.000 0.947 106 E CB 0.097 29.752 29.700 -0.075 0.000 0.912 106 E HN 0.840 nan 8.360 nan 0.000 0.489 107 G N 3.551 112.292 108.800 -0.098 0.000 2.254 107 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.225 107 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.225 107 G C 0.054 174.887 174.900 -0.112 0.000 1.003 107 G CA 0.008 45.051 45.100 -0.095 0.000 0.622 107 G HN 0.543 nan 8.290 nan 0.000 0.507 108 E N -0.415 119.705 120.200 -0.134 0.000 2.222 108 E HA 0.708 5.058 4.350 -0.000 0.000 0.272 108 E C 0.737 177.238 176.600 -0.164 0.000 0.982 108 E CA -0.882 55.434 56.400 -0.140 0.000 0.842 108 E CB 1.208 30.811 29.700 -0.162 0.000 1.144 108 E HN 0.290 nan 8.360 nan 0.000 0.397 109 R N 0.719 121.122 120.500 -0.163 0.000 2.446 109 R HA 0.185 4.525 4.340 -0.000 0.000 0.254 109 R C -0.377 175.558 176.300 -0.608 0.000 0.918 109 R CA 0.007 55.870 56.100 -0.396 0.000 1.069 109 R CB 0.577 30.585 30.300 -0.486 0.000 1.194 109 R HN 0.441 nan 8.270 nan 0.000 0.534 110 Y N -0.971 119.324 120.300 -0.009 0.000 2.570 110 Y HA 0.368 4.918 4.550 -0.000 0.000 0.345 110 Y C 0.140 176.068 175.900 0.046 0.000 1.014 110 Y CA -1.574 56.593 58.100 0.112 0.000 1.063 110 Y CB 0.764 39.440 38.460 0.361 0.000 1.272 110 Y HN -0.271 nan 8.280 nan 0.000 0.477 111 F N 1.249 121.294 119.950 0.159 0.000 2.490 111 F HA 0.445 4.972 4.527 0.000 0.000 0.336 111 F C 0.537 176.434 175.800 0.161 0.000 1.178 111 F CA 0.066 58.122 58.000 0.094 0.000 1.301 111 F CB 0.369 39.428 39.000 0.097 0.000 1.175 111 F HN 0.478 nan 8.300 nan 0.000 0.593 112 A N 2.142 125.110 122.820 0.248 0.000 2.435 112 A HA 0.629 4.949 4.320 -0.000 0.000 0.304 112 A C -1.596 176.067 177.584 0.132 0.000 1.064 112 A CA -0.833 51.326 52.037 0.203 0.000 0.727 112 A CB 1.238 20.349 19.000 0.186 0.000 1.284 112 A HN 0.644 nan 8.150 nan 0.000 0.415 113 L N 2.310 123.573 121.223 0.067 0.000 2.433 113 L HA 0.232 4.572 4.340 -0.000 0.000 0.275 113 L C 0.476 177.348 176.870 0.005 0.000 1.128 113 L CA 0.067 54.916 54.840 0.015 0.000 0.875 113 L CB 0.364 42.389 42.059 -0.056 0.000 1.171 113 L HN 0.752 nan 8.230 nan 0.000 0.463 114 L N 4.247 125.474 121.223 0.007 0.000 2.130 114 L HA 0.224 4.564 4.340 -0.000 0.000 0.200 114 L C 0.573 177.444 176.870 0.002 0.000 1.075 114 L CA 1.234 56.074 54.840 -0.000 0.000 0.768 114 L CB -0.304 41.744 42.059 -0.018 0.000 0.933 114 L HN 0.578 nan 8.230 nan 0.000 0.451 115 K N -0.887 119.516 120.400 0.004 0.000 2.578 115 K HA 0.466 4.786 4.320 -0.000 0.000 0.250 115 K C -0.980 175.624 176.600 0.007 0.000 0.955 115 K CA -0.553 55.748 56.287 0.024 0.000 0.825 115 K CB 2.669 35.199 32.500 0.051 0.000 1.151 115 K HN -0.244 nan 8.250 nan 0.000 0.432 116 V N 2.351 122.230 119.914 -0.059 0.000 3.185 116 V HA -0.046 4.074 4.120 -0.000 0.000 0.305 116 V C 1.221 177.269 176.094 -0.076 0.000 1.090 116 V CA -0.390 61.802 62.300 -0.180 0.000 1.107 116 V CB 0.531 31.985 31.823 -0.614 0.000 1.061 116 V HN 0.921 nan 8.190 nan 0.000 0.480 117 N N 0.576 119.215 118.700 -0.102 0.000 2.656 117 N HA -0.244 4.496 4.740 -0.000 0.000 0.244 117 N C 0.208 175.739 175.510 0.035 0.000 1.151 117 N CA 2.153 55.192 53.050 -0.017 0.000 0.865 117 N CB -0.348 38.154 38.487 0.026 0.000 1.177 117 N HN 0.937 nan 8.380 nan 0.000 0.586 118 E N 0.000 120.237 120.200 0.062 0.000 2.725 118 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 118 E CA 0.000 56.451 56.400 0.085 0.000 0.976 118 E CB 0.000 29.748 29.700 0.081 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440