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_C 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 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.258 55.300 -0.071 0.000 0.988 1 M CB 0.000 32.488 32.600 -0.187 0.000 1.302 2 N N 3.582 122.273 118.700 -0.016 0.000 2.438 2 N HA 0.296 5.036 4.740 -0.000 0.000 0.282 2 N C 0.799 176.299 175.510 -0.016 0.000 1.037 2 N CA -0.883 52.185 53.050 0.029 0.000 0.942 2 N CB 1.949 40.445 38.487 0.015 0.000 1.136 2 N HN 0.594 nan 8.380 nan 0.000 0.481 3 L N 2.832 124.033 121.223 -0.037 0.000 2.021 3 L HA -0.211 4.129 4.340 -0.000 0.000 0.215 3 L C 1.801 178.631 176.870 -0.067 0.000 1.074 3 L CA 2.136 56.908 54.840 -0.114 0.000 0.760 3 L CB -1.143 40.781 42.059 -0.226 0.000 0.889 3 L HN 0.603 nan 8.230 nan 0.000 0.433 4 T N -0.324 114.207 114.554 -0.038 0.000 2.788 4 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 4 T C 1.672 176.356 174.700 -0.027 0.000 1.044 4 T CA 1.382 63.467 62.100 -0.026 0.000 1.139 4 T CB -0.224 68.637 68.868 -0.011 0.000 0.867 4 T HN 0.614 nan 8.240 nan 0.000 0.454 5 E N 0.982 121.166 120.200 -0.027 0.000 2.033 5 E HA -0.169 4.181 4.350 -0.000 0.000 0.199 5 E C 2.156 178.735 176.600 -0.034 0.000 1.011 5 E CA 1.246 57.626 56.400 -0.033 0.000 0.815 5 E CB -0.309 29.366 29.700 -0.042 0.000 0.755 5 E HN 0.436 nan 8.360 nan 0.000 0.451 6 L N 0.695 121.895 121.223 -0.039 0.000 1.989 6 L HA -0.198 4.142 4.340 -0.000 0.000 0.211 6 L C 2.943 179.799 176.870 -0.024 0.000 1.071 6 L CA 1.585 56.405 54.840 -0.033 0.000 0.749 6 L CB -0.559 41.480 42.059 -0.033 0.000 0.890 6 L HN 0.180 nan 8.230 nan 0.000 0.431 7 K N 0.051 120.437 120.400 -0.024 0.000 2.242 7 K HA -0.229 4.091 4.320 -0.000 0.000 0.206 7 K C 1.463 178.050 176.600 -0.022 0.000 1.045 7 K CA 1.631 57.907 56.287 -0.019 0.000 0.930 7 K CB -0.030 32.458 32.500 -0.020 0.000 0.726 7 K HN 0.383 nan 8.250 nan 0.000 0.462 8 N N -0.399 118.286 118.700 -0.024 0.000 2.325 8 N HA -0.018 4.722 4.740 -0.000 0.000 0.182 8 N C -0.236 175.262 175.510 -0.021 0.000 1.088 8 N CA 0.350 53.386 53.050 -0.023 0.000 0.879 8 N CB 0.595 39.068 38.487 -0.024 0.000 0.983 8 N HN -0.017 nan 8.380 nan 0.000 0.471 9 T N 3.473 118.014 114.554 -0.021 0.000 2.814 9 T HA 0.198 4.548 4.350 -0.000 0.000 0.297 9 T C -2.422 172.267 174.700 -0.017 0.000 0.956 9 T CA -0.937 61.151 62.100 -0.020 0.000 1.123 9 T CB 1.274 70.129 68.868 -0.022 0.000 0.902 9 T HN -0.023 nan 8.240 nan 0.000 0.528 10 P HA -0.036 nan 4.420 nan 0.000 0.263 10 P C 1.070 178.362 177.300 -0.013 0.000 1.175 10 P CA -0.016 63.076 63.100 -0.014 0.000 0.761 10 P CB 0.386 32.079 31.700 -0.012 0.000 0.794 11 V N 2.601 122.507 119.914 -0.013 0.000 2.332 11 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 11 V C 2.296 178.384 176.094 -0.009 0.000 1.055 11 V CA 2.621 64.914 62.300 -0.012 0.000 1.038 11 V CB -1.691 30.123 31.823 -0.014 0.000 0.651 11 V HN 0.703 nan 8.190 nan 0.000 0.450 12 S N 0.675 116.369 115.700 -0.009 0.000 2.365 12 S HA -0.354 4.116 4.470 -0.000 0.000 0.225 12 S C 1.990 176.587 174.600 -0.006 0.000 1.039 12 S CA 1.963 60.159 58.200 -0.007 0.000 1.033 12 S CB -0.640 62.556 63.200 -0.007 0.000 0.887 12 S HN 0.769 nan 8.310 nan 0.000 0.447 13 E N 1.289 121.485 120.200 -0.007 0.000 2.110 13 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 13 E C 2.085 178.680 176.600 -0.007 0.000 0.988 13 E CA 1.085 57.481 56.400 -0.007 0.000 0.804 13 E CB -0.297 29.397 29.700 -0.010 0.000 0.745 13 E HN 0.634 nan 8.360 nan 0.000 0.458 14 L N 0.635 121.853 121.223 -0.007 0.000 2.093 14 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 14 L C 2.522 179.393 176.870 0.001 0.000 1.085 14 L CA 0.805 55.642 54.840 -0.005 0.000 0.755 14 L CB -0.355 41.702 42.059 -0.005 0.000 0.904 14 L HN 0.250 nan 8.230 nan 0.000 0.435 15 I N -0.569 120.001 120.570 0.001 0.000 2.179 15 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 15 I C 2.542 178.662 176.117 0.006 0.000 1.088 15 I CA 1.597 62.899 61.300 0.004 0.000 1.357 15 I CB -0.628 37.373 38.000 0.001 0.000 1.051 15 I HN 0.259 nan 8.210 nan 0.000 0.409 16 T N 1.347 115.903 114.554 0.003 0.000 2.595 16 T HA -0.216 4.134 4.350 -0.000 0.000 0.264 16 T C 1.910 176.614 174.700 0.007 0.000 1.058 16 T CA 1.412 63.515 62.100 0.005 0.000 1.166 16 T CB -0.546 68.323 68.868 0.002 0.000 0.863 16 T HN 0.135 nan 8.240 nan 0.000 0.415 17 L N 1.167 122.392 121.223 0.004 0.000 2.151 17 L HA -0.139 4.201 4.340 -0.000 0.000 0.215 17 L C 2.385 179.263 176.870 0.013 0.000 1.084 17 L CA 2.088 56.931 54.840 0.003 0.000 0.764 17 L CB -1.003 41.051 42.059 -0.008 0.000 0.891 17 L HN 0.395 nan 8.230 nan 0.000 0.435 18 G N -2.156 106.654 108.800 0.016 0.000 2.426 18 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.214 18 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.214 18 G C 1.391 176.309 174.900 0.030 0.000 1.156 18 G CA 0.400 45.517 45.100 0.028 0.000 0.802 18 G HN 0.501 nan 8.290 nan 0.000 0.534 19 E N 0.987 121.201 120.200 0.022 0.000 2.152 19 E HA -0.061 4.289 4.350 -0.000 0.000 0.192 19 E C 1.772 178.385 176.600 0.022 0.000 0.983 19 E CA 0.343 56.756 56.400 0.021 0.000 0.818 19 E CB -0.038 29.671 29.700 0.015 0.000 0.758 19 E HN 0.203 nan 8.360 nan 0.000 0.467 20 N N 0.373 119.086 118.700 0.021 0.000 2.573 20 N HA -0.054 4.686 4.740 -0.000 0.000 0.187 20 N C 1.007 176.535 175.510 0.030 0.000 1.107 20 N CA 0.881 53.944 53.050 0.022 0.000 0.918 20 N CB 0.115 38.614 38.487 0.019 0.000 0.966 20 N HN 0.258 nan 8.380 nan 0.000 0.448 21 M N -1.050 118.572 119.600 0.037 0.000 2.405 21 M HA 0.232 4.712 4.480 -0.000 0.000 0.292 21 M C 0.335 176.660 176.300 0.042 0.000 1.111 21 M CA -0.216 55.114 55.300 0.048 0.000 0.979 21 M CB 0.765 33.406 32.600 0.068 0.000 1.426 21 M HN 0.002 nan 8.290 nan 0.000 0.509 22 G N 2.293 111.112 108.800 0.032 0.000 2.417 22 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.291 22 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.291 22 G C -0.765 174.153 174.900 0.029 0.000 1.094 22 G CA -0.287 44.830 45.100 0.027 0.000 1.146 22 G HN 0.425 nan 8.290 nan 0.000 0.519 23 L N 0.330 121.570 121.223 0.028 0.000 2.365 23 L HA 0.633 4.973 4.340 -0.000 0.000 0.273 23 L C 0.384 177.267 176.870 0.022 0.000 1.000 23 L CA -1.066 53.791 54.840 0.029 0.000 0.819 23 L CB 2.001 44.082 42.059 0.036 0.000 1.284 23 L HN 0.408 nan 8.230 nan 0.000 0.418 24 E N 3.423 123.635 120.200 0.020 0.000 2.283 24 E HA 0.116 4.466 4.350 -0.000 0.000 0.271 24 E C -0.431 176.177 176.600 0.013 0.000 1.031 24 E CA -0.486 55.923 56.400 0.015 0.000 0.868 24 E CB 0.965 30.673 29.700 0.013 0.000 1.094 24 E HN 0.576 nan 8.360 nan 0.000 0.401 25 N N 3.267 121.972 118.700 0.009 0.000 2.722 25 N HA -0.210 4.530 4.740 -0.000 0.000 0.274 25 N C 0.657 176.171 175.510 0.006 0.000 0.987 25 N CA 0.603 53.657 53.050 0.006 0.000 0.817 25 N CB -0.785 37.704 38.487 0.004 0.000 0.921 25 N HN 0.530 nan 8.380 nan 0.000 0.565 26 L N -0.970 120.257 121.223 0.008 0.000 2.416 26 L HA 0.068 4.408 4.340 -0.000 0.000 0.216 26 L C 2.269 179.140 176.870 0.001 0.000 1.098 26 L CA 0.761 55.606 54.840 0.008 0.000 0.840 26 L CB -0.110 41.957 42.059 0.013 0.000 0.981 26 L HN 0.374 nan 8.230 nan 0.000 0.462 27 A N 0.538 123.359 122.820 0.000 0.000 1.929 27 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 27 A C 2.130 179.710 177.584 -0.006 0.000 1.176 27 A CA 1.019 53.054 52.037 -0.003 0.000 0.628 27 A CB -0.273 18.726 19.000 -0.002 0.000 0.816 27 A HN 0.309 nan 8.150 nan 0.000 0.444 28 R N -1.519 118.978 120.500 -0.005 0.000 2.363 28 R HA 0.345 4.685 4.340 -0.000 0.000 0.236 28 R C 0.005 176.299 176.300 -0.011 0.000 0.966 28 R CA -0.081 56.015 56.100 -0.008 0.000 1.100 28 R CB -0.083 30.213 30.300 -0.006 0.000 1.125 28 R HN 0.525 nan 8.270 nan 0.000 0.514 29 M N 0.209 119.802 119.600 -0.012 0.000 2.602 29 M HA 0.330 4.810 4.480 -0.000 0.000 0.312 29 M C -0.595 175.689 176.300 -0.027 0.000 1.181 29 M CA -1.106 54.183 55.300 -0.019 0.000 0.910 29 M CB 1.978 34.570 32.600 -0.013 0.000 1.723 29 M HN -0.189 nan 8.290 nan 0.000 0.459 30 R N 2.178 122.654 120.500 -0.041 0.000 2.590 30 R HA 0.037 4.377 4.340 -0.000 0.000 0.274 30 R C 0.957 177.219 176.300 -0.063 0.000 1.061 30 R CA 0.656 56.723 56.100 -0.055 0.000 1.081 30 R CB 0.592 30.848 30.300 -0.073 0.000 0.984 30 R HN 0.720 nan 8.270 nan 0.000 0.448 31 K N 2.427 122.793 120.400 -0.057 0.000 2.059 31 K HA -0.335 3.985 4.320 -0.000 0.000 0.212 31 K C 1.268 177.818 176.600 -0.083 0.000 1.050 31 K CA 2.299 58.554 56.287 -0.053 0.000 0.927 31 K CB 0.063 32.536 32.500 -0.044 0.000 0.714 31 K HN 0.704 nan 8.250 nan 0.000 0.447 32 Q N 0.185 119.900 119.800 -0.142 0.000 2.112 32 Q HA -0.209 4.131 4.340 -0.000 0.000 0.206 32 Q C 1.770 177.541 176.000 -0.381 0.000 0.987 32 Q CA 1.905 57.538 55.803 -0.283 0.000 0.858 32 Q CB -0.142 28.391 28.738 -0.342 0.000 0.905 32 Q HN 0.480 nan 8.270 nan 0.000 0.420 33 D N 0.454 120.709 120.400 -0.241 0.000 2.117 33 D HA -0.093 4.547 4.640 -0.000 0.000 0.198 33 D C 1.959 178.261 176.300 0.004 0.000 0.982 33 D CA 0.817 54.734 54.000 -0.137 0.000 0.828 33 D CB -0.179 40.572 40.800 -0.081 0.000 0.967 33 D HN 0.261 nan 8.370 nan 0.000 0.464 34 I N 1.146 121.713 120.570 -0.003 0.000 2.076 34 I HA -0.283 3.887 4.170 -0.000 0.000 0.237 34 I C 2.570 178.742 176.117 0.093 0.000 1.059 34 I CA 0.982 62.304 61.300 0.037 0.000 1.317 34 I CB -0.331 37.676 38.000 0.012 0.000 1.037 34 I HN -0.074 nan 8.210 nan 0.000 0.398 35 I N 0.172 120.796 120.570 0.091 0.000 2.113 35 I HA -0.370 3.800 4.170 -0.000 0.000 0.242 35 I C 2.521 178.839 176.117 0.334 0.000 1.057 35 I CA 1.738 63.133 61.300 0.158 0.000 1.314 35 I CB -0.471 37.614 38.000 0.141 0.000 1.022 35 I HN 0.106 nan 8.210 nan 0.000 0.408 36 F N 0.927 120.944 119.950 0.112 0.000 2.069 36 F HA -0.234 4.293 4.527 -0.000 0.000 0.298 36 F C 2.669 178.575 175.800 0.176 0.000 1.113 36 F CA 1.094 59.238 58.000 0.240 0.000 1.214 36 F CB -1.542 37.587 39.000 0.215 0.000 0.978 36 F HN 0.056 nan 8.300 nan 0.000 0.474 37 A N 0.719 123.726 122.820 0.313 0.000 1.869 37 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 37 A C 2.387 180.066 177.584 0.158 0.000 1.203 37 A CA 2.275 54.421 52.037 0.183 0.000 0.638 37 A CB -1.282 17.790 19.000 0.120 0.000 0.831 37 A HN 0.370 nan 8.150 nan 0.000 0.450 38 I N -0.562 120.095 120.570 0.144 0.000 2.091 38 I HA -0.315 3.855 4.170 -0.000 0.000 0.239 38 I C 2.566 178.772 176.117 0.149 0.000 1.061 38 I CA 1.648 63.016 61.300 0.114 0.000 1.317 38 I CB -0.549 37.492 38.000 0.068 0.000 1.031 38 I HN 0.342 nan 8.210 nan 0.000 0.401 39 L N 0.487 121.812 121.223 0.169 0.000 1.971 39 L HA -0.284 4.056 4.340 -0.000 0.000 0.215 39 L C 2.695 179.704 176.870 0.232 0.000 1.072 39 L CA 1.755 56.721 54.840 0.210 0.000 0.758 39 L CB -0.696 41.500 42.059 0.229 0.000 0.889 39 L HN 0.228 nan 8.230 nan 0.000 0.433 40 K N -0.603 119.920 120.400 0.206 0.000 2.089 40 K HA -0.302 4.018 4.320 -0.000 0.000 0.210 40 K C 2.125 178.787 176.600 0.104 0.000 1.048 40 K CA 1.875 58.230 56.287 0.112 0.000 0.926 40 K CB -0.213 32.333 32.500 0.076 0.000 0.714 40 K HN 0.185 nan 8.250 nan 0.000 0.448 41 Q N 0.704 120.579 119.800 0.125 0.000 1.993 41 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 41 Q C 1.870 177.949 176.000 0.131 0.000 0.984 41 Q CA 1.824 57.693 55.803 0.110 0.000 0.837 41 Q CB -0.559 28.247 28.738 0.114 0.000 0.902 41 Q HN 0.376 nan 8.270 nan 0.000 0.423 42 H N -0.607 118.500 119.070 0.061 0.000 2.518 42 H HA -0.047 4.509 4.556 -0.000 0.000 0.294 42 H C 1.399 176.761 175.328 0.056 0.000 1.083 42 H CA 1.546 57.630 56.048 0.059 0.000 1.264 42 H CB -0.086 29.718 29.762 0.070 0.000 1.370 42 H HN 0.383 nan 8.280 nan 0.000 0.560 43 A N 0.060 122.940 122.820 0.100 0.000 1.975 43 A HA -0.039 4.281 4.320 -0.000 0.000 0.215 43 A C 2.187 179.769 177.584 -0.004 0.000 1.170 43 A CA 0.911 52.972 52.037 0.040 0.000 0.656 43 A CB -0.018 19.017 19.000 0.057 0.000 0.821 43 A HN 0.383 nan 8.150 nan 0.000 0.449 44 K N 0.766 121.169 120.400 0.005 0.000 2.097 44 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 44 K C 2.000 178.584 176.600 -0.025 0.000 1.050 44 K CA 1.473 57.756 56.287 -0.006 0.000 0.938 44 K CB -0.209 32.295 32.500 0.007 0.000 0.718 44 K HN 0.592 nan 8.250 nan 0.000 0.442 45 S N 0.252 115.924 115.700 -0.046 0.000 2.595 45 S HA 0.012 4.482 4.470 -0.000 0.000 0.235 45 S C 1.268 175.810 174.600 -0.096 0.000 0.974 45 S CA 0.459 58.615 58.200 -0.073 0.000 0.942 45 S CB -0.397 62.739 63.200 -0.107 0.000 0.766 45 S HN 0.447 nan 8.310 nan 0.000 0.536 46 G N 0.445 109.195 108.800 -0.084 0.000 2.246 46 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.273 46 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.273 46 G C -0.226 174.621 174.900 -0.089 0.000 1.055 46 G CA 0.421 45.481 45.100 -0.067 0.000 0.851 46 G HN 0.746 nan 8.290 nan 0.000 0.500 47 E N -0.186 119.915 120.200 -0.165 0.000 2.259 47 E HA 0.609 4.959 4.350 -0.000 0.000 0.257 47 E C -0.490 176.110 176.600 0.000 0.000 0.998 47 E CA -0.941 55.362 56.400 -0.160 0.000 0.866 47 E CB 0.868 30.247 29.700 -0.534 0.000 1.220 47 E HN 0.056 nan 8.360 nan 0.000 0.415 48 D N 1.225 121.711 120.400 0.142 0.000 2.193 48 D HA 0.313 4.953 4.640 -0.000 0.000 0.244 48 D C -0.360 176.196 176.300 0.426 0.000 1.064 48 D CA -0.216 53.933 54.000 0.249 0.000 0.845 48 D CB 0.902 41.921 40.800 0.364 0.000 1.148 48 D HN 0.416 nan 8.370 nan 0.000 0.464 49 I N -0.887 119.858 120.570 0.292 0.000 2.433 49 I HA 0.538 4.708 4.170 -0.000 0.000 0.292 49 I C -0.952 175.311 176.117 0.243 0.000 1.001 49 I CA -0.835 60.669 61.300 0.339 0.000 1.119 49 I CB 1.071 39.206 38.000 0.224 0.000 1.289 49 I HN -0.068 nan 8.210 nan 0.000 0.438 50 F N 3.305 123.267 119.950 0.021 0.000 2.507 50 F HA 0.912 5.439 4.527 0.000 0.000 0.327 50 F C 0.780 176.566 175.800 -0.024 0.000 1.068 50 F CA -0.823 57.178 58.000 0.003 0.000 0.965 50 F CB 2.095 41.095 39.000 0.001 0.000 1.192 50 F HN 0.703 nan 8.300 nan 0.000 0.476 51 G N 0.386 109.264 108.800 0.129 0.000 2.725 51 G HA2 0.668 4.628 3.960 -0.000 0.000 0.288 51 G HA3 0.668 4.628 3.960 -0.000 0.000 0.288 51 G C -2.150 172.786 174.900 0.060 0.000 1.399 51 G CA -0.772 44.362 45.100 0.057 0.000 0.859 51 G HN 0.739 nan 8.290 nan 0.000 0.479 52 D N -2.603 117.824 120.400 0.045 0.000 2.671 52 D HA 0.712 5.352 4.640 -0.000 0.000 0.273 52 D C -0.090 176.245 176.300 0.058 0.000 1.264 52 D CA -0.068 53.961 54.000 0.048 0.000 0.788 52 D CB 1.337 42.168 40.800 0.053 0.000 1.324 52 D HN 1.445 nan 8.370 nan 0.000 0.424 53 G N -1.288 107.554 108.800 0.070 0.000 2.324 53 G HA2 0.422 4.382 3.960 -0.000 0.000 0.293 53 G HA3 0.422 4.382 3.960 -0.000 0.000 0.293 53 G C -1.892 173.080 174.900 0.120 0.000 1.297 53 G CA -0.644 44.523 45.100 0.112 0.000 0.853 53 G HN 0.745 nan 8.290 nan 0.000 0.535 54 V N 0.975 120.997 119.914 0.180 0.000 2.383 54 V HA 0.489 4.609 4.120 -0.000 0.000 0.275 54 V C 0.490 176.635 176.094 0.085 0.000 1.036 54 V CA -0.591 61.774 62.300 0.108 0.000 0.889 54 V CB 1.109 32.969 31.823 0.060 0.000 0.985 54 V HN 0.817 nan 8.190 nan 0.000 0.459 55 L N 5.045 126.290 121.223 0.037 0.000 2.453 55 L HA 0.319 4.659 4.340 -0.000 0.000 0.272 55 L C 0.172 177.057 176.870 0.025 0.000 1.182 55 L CA 0.822 55.677 54.840 0.025 0.000 0.858 55 L CB 0.458 42.510 42.059 -0.012 0.000 1.120 55 L HN 0.836 nan 8.230 nan 0.000 0.474 56 E N 5.510 125.738 120.200 0.046 0.000 2.255 56 E HA 0.365 4.715 4.350 -0.000 0.000 0.256 56 E C -1.291 175.319 176.600 0.017 0.000 0.887 56 E CA -0.559 55.862 56.400 0.035 0.000 0.782 56 E CB 0.936 30.677 29.700 0.069 0.000 1.214 56 E HN 0.679 nan 8.360 nan 0.000 0.417 57 I N 4.714 125.268 120.570 -0.027 0.000 2.396 57 I HA 0.217 4.387 4.170 -0.000 0.000 0.292 57 I C -0.404 175.650 176.117 -0.104 0.000 0.999 57 I CA -0.760 60.497 61.300 -0.071 0.000 1.310 57 I CB 0.763 38.721 38.000 -0.071 0.000 1.404 57 I HN 0.413 nan 8.210 nan 0.000 0.496 58 L N 4.767 125.865 121.223 -0.207 0.000 2.352 58 L HA 0.264 4.604 4.340 -0.000 0.000 0.269 58 L C 1.082 177.801 176.870 -0.251 0.000 1.034 58 L CA -0.201 54.492 54.840 -0.246 0.000 0.806 58 L CB 0.877 42.704 42.059 -0.387 0.000 1.244 58 L HN 0.480 nan 8.230 nan 0.000 0.447 59 Q N 0.534 120.233 119.800 -0.169 0.000 2.152 59 Q HA -0.235 4.105 4.340 -0.000 0.000 0.206 59 Q C 1.230 177.148 176.000 -0.138 0.000 0.985 59 Q CA 1.949 57.680 55.803 -0.119 0.000 0.863 59 Q CB -0.192 28.503 28.738 -0.071 0.000 0.904 59 Q HN 0.651 nan 8.270 nan 0.000 0.422 60 D N -1.653 118.621 120.400 -0.210 0.000 2.271 60 D HA -0.128 4.512 4.640 -0.000 0.000 0.207 60 D C 1.126 177.350 176.300 -0.126 0.000 0.983 60 D CA 1.611 55.521 54.000 -0.150 0.000 0.878 60 D CB 0.059 40.770 40.800 -0.149 0.000 0.920 60 D HN 0.561 nan 8.370 nan 0.000 0.479 61 G N 0.087 108.745 108.800 -0.236 0.000 2.316 61 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.203 61 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.203 61 G C 0.355 175.202 174.900 -0.089 0.000 0.999 61 G CA 0.080 45.115 45.100 -0.108 0.000 0.649 61 G HN 0.340 nan 8.290 nan 0.000 0.489 62 F N 0.915 120.860 119.950 -0.010 0.000 2.410 62 F HA 0.907 5.434 4.527 -0.000 0.000 0.324 62 F C 0.660 176.379 175.800 -0.135 0.000 1.093 62 F CA -1.055 56.883 58.000 -0.105 0.000 1.028 62 F CB 0.925 39.911 39.000 -0.022 0.000 1.309 62 F HN 0.504 nan 8.300 nan 0.000 0.499 63 G N -0.529 108.246 108.800 -0.042 0.000 2.727 63 G HA2 0.663 4.623 3.960 -0.000 0.000 0.289 63 G HA3 0.663 4.623 3.960 -0.000 0.000 0.289 63 G C -2.419 172.306 174.900 -0.291 0.000 1.418 63 G CA -0.926 44.136 45.100 -0.064 0.000 0.818 63 G HN 0.570 nan 8.290 nan 0.000 0.486 64 F N -1.099 118.852 119.950 0.002 0.000 2.588 64 F HA 0.555 5.082 4.527 -0.000 0.000 0.310 64 F C -0.579 175.226 175.800 0.008 0.000 1.082 64 F CA -0.750 57.252 58.000 0.003 0.000 0.929 64 F CB 2.489 41.500 39.000 0.017 0.000 1.254 64 F HN 0.177 nan 8.300 nan 0.000 0.455 65 L N 4.701 126.036 121.223 0.186 0.000 2.268 65 L HA 0.407 4.747 4.340 -0.000 0.000 0.289 65 L C 0.010 176.995 176.870 0.192 0.000 1.064 65 L CA -0.345 54.578 54.840 0.138 0.000 0.824 65 L CB -0.019 42.089 42.059 0.083 0.000 1.202 65 L HN 0.393 nan 8.230 nan 0.000 0.433 66 R N 1.699 122.319 120.500 0.200 0.000 2.500 66 R HA 0.647 4.987 4.340 -0.000 0.000 0.275 66 R C -0.050 176.354 176.300 0.173 0.000 1.051 66 R CA -0.449 55.771 56.100 0.199 0.000 1.088 66 R CB 1.267 31.720 30.300 0.255 0.000 1.063 66 R HN 0.630 nan 8.270 nan 0.000 0.511 67 S N -0.725 114.977 115.700 0.004 0.000 2.607 67 S HA 0.490 4.960 4.470 -0.000 0.000 0.303 67 S C 0.815 175.025 174.600 -0.649 0.000 1.086 67 S CA -0.473 57.624 58.200 -0.172 0.000 0.995 67 S CB 2.034 65.186 63.200 -0.081 0.000 1.084 67 S HN 0.625 nan 8.310 nan 0.000 0.507 68 A N 0.865 123.263 122.820 -0.703 0.000 1.933 68 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 68 A C 1.689 179.022 177.584 -0.419 0.000 1.175 68 A CA 2.079 53.628 52.037 -0.813 0.000 0.628 68 A CB -1.298 17.523 19.000 -0.299 0.000 0.814 68 A HN 0.983 nan 8.150 nan 0.000 0.444 69 D N 0.177 120.427 120.400 -0.250 0.000 2.126 69 D HA -0.133 4.507 4.640 -0.000 0.000 0.190 69 D C 1.566 177.784 176.300 -0.135 0.000 1.001 69 D CA 1.928 55.843 54.000 -0.142 0.000 0.841 69 D CB -0.106 40.640 40.800 -0.090 0.000 0.949 69 D HN 0.353 nan 8.370 nan 0.000 0.446 70 S N -0.829 114.781 115.700 -0.150 0.000 2.710 70 S HA 0.089 4.559 4.470 -0.000 0.000 0.224 70 S C 0.746 175.275 174.600 -0.119 0.000 0.948 70 S CA 0.608 58.751 58.200 -0.096 0.000 0.949 70 S CB -0.010 63.161 63.200 -0.049 0.000 0.778 70 S HN 0.343 nan 8.310 nan 0.000 0.498 71 S N 0.983 116.553 115.700 -0.217 0.000 3.473 71 S HA -0.307 4.162 4.470 -0.000 0.000 0.339 71 S C -0.074 174.495 174.600 -0.051 0.000 1.148 71 S CA 0.949 59.047 58.200 -0.169 0.000 0.969 71 S CB -1.653 61.538 63.200 -0.016 0.000 0.936 71 S HN 0.706 nan 8.310 nan 0.000 0.530 72 Y N -3.287 117.025 120.300 0.019 0.000 3.994 72 Y HA -0.173 4.377 4.550 -0.000 0.000 0.236 72 Y C 0.169 176.079 175.900 0.017 0.000 1.272 72 Y CA 0.872 58.985 58.100 0.021 0.000 1.940 72 Y CB -2.110 36.360 38.460 0.017 0.000 1.599 72 Y HN 0.513 nan 8.280 nan 0.000 0.686 73 L N -0.068 121.202 121.223 0.078 0.000 2.346 73 L HA 0.802 5.142 4.340 -0.000 0.000 0.276 73 L C 0.794 177.681 176.870 0.029 0.000 1.006 73 L CA -1.089 53.784 54.840 0.054 0.000 0.817 73 L CB 1.776 43.855 42.059 0.034 0.000 1.272 73 L HN 0.267 nan 8.230 nan 0.000 0.421 74 A N 2.475 125.299 122.820 0.007 0.000 2.550 74 A HA 0.310 4.630 4.320 -0.000 0.000 0.273 74 A C 0.626 178.212 177.584 0.002 0.000 1.017 74 A CA 0.886 52.898 52.037 -0.042 0.000 0.910 74 A CB -0.959 17.995 19.000 -0.076 0.000 0.891 74 A HN 0.841 nan 8.150 nan 0.000 0.507 75 G N 2.365 111.187 108.800 0.036 0.000 2.537 75 G HA2 0.659 4.619 3.960 -0.000 0.000 0.308 75 G HA3 0.659 4.619 3.960 -0.000 0.000 0.308 75 G C -1.395 173.643 174.900 0.231 0.000 1.237 75 G CA -1.023 44.135 45.100 0.097 0.000 0.968 75 G HN 0.351 nan 8.290 nan 0.000 0.481 76 P HA -0.032 nan 4.420 nan 0.000 0.230 76 P C 0.458 178.030 177.300 0.454 0.000 1.158 76 P CA 0.995 64.264 63.100 0.281 0.000 0.769 76 P CB 0.328 32.078 31.700 0.083 0.000 0.807 77 D N -1.494 119.117 120.400 0.353 0.000 2.349 77 D HA 0.015 4.655 4.640 -0.000 0.000 0.214 77 D C -0.056 176.431 176.300 0.313 0.000 1.063 77 D CA -0.202 54.002 54.000 0.341 0.000 0.847 77 D CB -0.397 40.512 40.800 0.181 0.000 0.933 77 D HN 0.014 nan 8.370 nan 0.000 0.513 78 D N 1.157 121.783 120.400 0.377 0.000 2.400 78 D HA 0.175 4.815 4.640 -0.000 0.000 0.238 78 D C 0.382 176.971 176.300 0.481 0.000 1.157 78 D CA 0.138 54.355 54.000 0.361 0.000 0.889 78 D CB 1.361 42.323 40.800 0.269 0.000 1.199 78 D HN 0.189 nan 8.370 nan 0.000 0.436 79 I N 1.964 122.760 120.570 0.378 0.000 2.355 79 I HA 0.089 4.259 4.170 -0.000 0.000 0.288 79 I C -0.271 175.908 176.117 0.105 0.000 0.999 79 I CA -1.033 60.436 61.300 0.281 0.000 1.163 79 I CB 0.850 38.939 38.000 0.148 0.000 1.316 79 I HN 0.259 nan 8.210 nan 0.000 0.454 80 Y N 7.575 127.790 120.300 -0.141 0.000 2.526 80 Y HA 0.288 4.838 4.550 -0.000 0.000 0.330 80 Y C -0.562 175.108 175.900 -0.383 0.000 1.156 80 Y CA 0.076 57.758 58.100 -0.696 0.000 1.419 80 Y CB 0.663 38.840 38.460 -0.471 0.000 1.250 80 Y HN 0.260 nan 8.280 nan 0.000 0.540 81 V N 7.219 126.410 119.914 -1.204 0.000 2.444 81 V HA 0.266 4.386 4.120 -0.000 0.000 0.294 81 V C -0.298 175.223 176.094 -0.954 0.000 1.022 81 V CA -0.690 61.153 62.300 -0.762 0.000 0.850 81 V CB 1.356 32.941 31.823 -0.397 0.000 0.992 81 V HN 0.938 nan 8.190 nan 0.000 0.426 82 S N 5.212 120.575 115.700 -0.561 0.000 2.593 82 S HA 0.305 4.775 4.470 -0.000 0.000 0.269 82 S C -1.775 172.768 174.600 -0.095 0.000 1.334 82 S CA -0.764 57.295 58.200 -0.235 0.000 1.015 82 S CB 1.169 64.390 63.200 0.035 0.000 0.912 82 S HN 0.510 nan 8.310 nan 0.000 0.541 83 P HA -0.042 nan 4.420 nan 0.000 0.218 83 P C 1.441 178.759 177.300 0.030 0.000 1.149 83 P CA 1.267 64.386 63.100 0.032 0.000 0.817 83 P CB -0.128 31.617 31.700 0.076 0.000 0.785 84 S N -0.432 115.293 115.700 0.041 0.000 2.382 84 S HA -0.211 4.259 4.470 -0.000 0.000 0.228 84 S C 1.929 176.577 174.600 0.080 0.000 1.027 84 S CA 1.187 59.416 58.200 0.048 0.000 0.991 84 S CB -0.944 62.286 63.200 0.051 0.000 0.823 84 S HN 0.330 nan 8.310 nan 0.000 0.469 85 Q N 0.495 120.348 119.800 0.088 0.000 2.123 85 Q HA 0.121 4.461 4.340 -0.000 0.000 0.199 85 Q C 2.143 178.264 176.000 0.201 0.000 0.966 85 Q CA 0.913 56.828 55.803 0.186 0.000 0.845 85 Q CB -0.298 28.469 28.738 0.047 0.000 0.907 85 Q HN 0.525 nan 8.270 nan 0.000 0.439 86 I N 0.910 121.522 120.570 0.070 0.000 2.202 86 I HA -0.304 3.866 4.170 -0.000 0.000 0.242 86 I C 2.620 178.777 176.117 0.068 0.000 1.091 86 I CA 1.405 62.735 61.300 0.049 0.000 1.368 86 I CB -0.255 37.741 38.000 -0.007 0.000 1.058 86 I HN 0.216 nan 8.210 nan 0.000 0.410 87 R N 1.061 121.589 120.500 0.047 0.000 2.075 87 R HA -0.117 4.223 4.340 -0.000 0.000 0.226 87 R C 2.412 178.710 176.300 -0.003 0.000 1.114 87 R CA 0.962 57.073 56.100 0.020 0.000 0.972 87 R CB -0.547 29.757 30.300 0.007 0.000 0.869 87 R HN 0.177 nan 8.270 nan 0.000 0.437 88 R N -0.040 120.456 120.500 -0.008 0.000 2.081 88 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 88 R C 0.701 176.793 176.300 -0.347 0.000 1.131 88 R CA 1.631 57.622 56.100 -0.181 0.000 0.960 88 R CB -0.095 30.078 30.300 -0.212 0.000 0.856 88 R HN 0.313 nan 8.270 nan 0.000 0.436 89 F N 0.534 120.472 119.950 -0.020 0.000 2.641 89 F HA 0.217 4.744 4.527 0.000 0.000 0.302 89 F C 0.490 176.280 175.800 -0.018 0.000 1.098 89 F CA -0.428 57.561 58.000 -0.018 0.000 1.318 89 F CB -0.050 38.939 39.000 -0.019 0.000 1.035 89 F HN 0.049 nan 8.300 nan 0.000 0.551 90 N N 1.870 120.625 118.700 0.091 0.000 2.714 90 N HA -0.223 4.517 4.740 -0.000 0.000 0.253 90 N C -0.505 175.045 175.510 0.067 0.000 1.024 90 N CA 0.303 53.385 53.050 0.053 0.000 0.726 90 N CB -1.134 37.369 38.487 0.027 0.000 0.908 90 N HN 0.307 nan 8.380 nan 0.000 0.542 91 L N -0.183 121.087 121.223 0.078 0.000 2.453 91 L HA 0.366 4.706 4.340 -0.000 0.000 0.261 91 L C 1.112 177.990 176.870 0.013 0.000 1.179 91 L CA -0.159 54.708 54.840 0.044 0.000 0.813 91 L CB 0.771 42.846 42.059 0.027 0.000 1.110 91 L HN 0.226 nan 8.230 nan 0.000 0.466 92 R N -0.299 120.201 120.500 0.001 0.000 2.725 92 R HA 0.334 4.674 4.340 -0.000 0.000 0.277 92 R C -0.960 175.330 176.300 -0.018 0.000 0.987 92 R CA -0.582 55.512 56.100 -0.010 0.000 0.901 92 R CB 1.945 32.241 30.300 -0.007 0.000 1.207 92 R HN 0.590 nan 8.270 nan 0.000 0.463 93 T N 1.794 116.334 114.554 -0.024 0.000 2.908 93 T HA 0.252 4.602 4.350 -0.000 0.000 0.301 93 T C 1.087 175.770 174.700 -0.029 0.000 1.019 93 T CA 1.664 63.749 62.100 -0.026 0.000 1.152 93 T CB 0.810 69.660 68.868 -0.029 0.000 0.966 93 T HN 0.868 nan 8.240 nan 0.000 0.540 94 G N 3.321 112.102 108.800 -0.033 0.000 2.232 94 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.226 94 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.226 94 G C -0.118 174.761 174.900 -0.036 0.000 0.996 94 G CA -0.348 44.723 45.100 -0.047 0.000 0.626 94 G HN 0.671 nan 8.290 nan 0.000 0.509 95 D N 1.427 121.813 120.400 -0.022 0.000 2.423 95 D HA 0.469 5.109 4.640 -0.000 0.000 0.238 95 D C 0.432 176.727 176.300 -0.009 0.000 1.142 95 D CA 0.801 54.792 54.000 -0.015 0.000 0.884 95 D CB 0.918 41.711 40.800 -0.013 0.000 1.199 95 D HN 0.079 nan 8.370 nan 0.000 0.438 96 T N 2.276 116.828 114.554 -0.003 0.000 2.744 96 T HA 0.531 4.881 4.350 -0.000 0.000 0.291 96 T C 0.268 174.968 174.700 0.001 0.000 0.957 96 T CA -0.397 61.709 62.100 0.011 0.000 1.002 96 T CB 0.294 69.173 68.868 0.018 0.000 0.919 96 T HN 0.140 nan 8.240 nan 0.000 0.468 97 I N 2.155 122.726 120.570 0.001 0.000 2.647 97 I HA 0.490 4.660 4.170 -0.000 0.000 0.295 97 I C 0.037 176.150 176.117 -0.007 0.000 1.078 97 I CA -0.684 60.601 61.300 -0.024 0.000 1.048 97 I CB 2.388 40.352 38.000 -0.061 0.000 1.239 97 I HN 0.546 nan 8.210 nan 0.000 0.421 98 S N 2.055 117.749 115.700 -0.011 0.000 2.745 98 S HA 1.007 5.477 4.470 -0.000 0.000 0.306 98 S C -0.149 174.447 174.600 -0.006 0.000 1.137 98 S CA -0.503 57.712 58.200 0.024 0.000 0.900 98 S CB 2.359 65.598 63.200 0.065 0.000 1.176 98 S HN 1.102 nan 8.310 nan 0.000 0.520 99 G N 0.488 109.307 108.800 0.031 0.000 2.369 99 G HA2 0.172 4.132 3.960 -0.000 0.000 0.295 99 G HA3 0.172 4.132 3.960 -0.000 0.000 0.295 99 G C -2.116 172.588 174.900 -0.327 0.000 1.298 99 G CA -1.079 43.958 45.100 -0.106 0.000 0.940 99 G HN 0.562 nan 8.290 nan 0.000 0.536 100 K N 0.099 120.188 120.400 -0.519 0.000 2.218 100 K HA 0.623 4.943 4.320 -0.000 0.000 0.276 100 K C 0.483 176.932 176.600 -0.252 0.000 1.022 100 K CA -0.124 55.797 56.287 -0.610 0.000 0.946 100 K CB 1.265 33.435 32.500 -0.549 0.000 1.000 100 K HN 0.662 nan 8.250 nan 0.000 0.468 101 I N -1.030 119.454 120.570 -0.143 0.000 3.145 101 I HA 0.616 4.786 4.170 -0.000 0.000 0.313 101 I C -0.954 175.202 176.117 0.066 0.000 1.122 101 I CA -1.394 59.908 61.300 0.004 0.000 0.987 101 I CB 2.255 40.307 38.000 0.088 0.000 1.236 101 I HN 0.616 nan 8.210 nan 0.000 0.453 102 R N 1.806 122.371 120.500 0.108 0.000 2.771 102 R HA 0.693 5.033 4.340 -0.000 0.000 0.274 102 R C -3.161 173.109 176.300 -0.050 0.000 0.987 102 R CA -1.762 54.371 56.100 0.055 0.000 0.908 102 R CB 1.943 32.233 30.300 -0.018 0.000 1.213 102 R HN 0.385 nan 8.270 nan 0.000 0.468 103 P HA 0.158 nan 4.420 nan 0.000 0.274 103 P C -2.477 174.440 177.300 -0.638 0.000 1.246 103 P CA -1.447 61.060 63.100 -0.988 0.000 0.795 103 P CB 0.281 31.601 31.700 -0.633 0.000 1.006 104 P HA 0.211 nan 4.420 nan 0.000 0.276 104 P C -0.216 176.934 177.300 -0.250 0.000 1.235 104 P CA 0.173 63.053 63.100 -0.367 0.000 0.772 104 P CB 0.901 32.407 31.700 -0.324 0.000 0.871 105 K N 1.252 121.548 120.400 -0.174 0.000 2.399 105 K HA 0.193 4.513 4.320 -0.000 0.000 0.247 105 K C 0.409 176.948 176.600 -0.102 0.000 1.036 105 K CA -0.829 55.384 56.287 -0.123 0.000 0.977 105 K CB 0.485 32.925 32.500 -0.099 0.000 1.272 105 K HN 0.447 nan 8.250 nan 0.000 0.501 106 E N 0.136 120.290 120.200 -0.076 0.000 2.694 106 E HA -0.140 4.210 4.350 -0.000 0.000 0.250 106 E C 0.482 177.042 176.600 -0.066 0.000 0.963 106 E CA 1.085 57.448 56.400 -0.062 0.000 0.949 106 E CB -0.232 29.440 29.700 -0.048 0.000 0.911 106 E HN 0.708 nan 8.360 nan 0.000 0.500 107 G N 4.186 112.948 108.800 -0.063 0.000 2.399 107 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.216 107 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.216 107 G C -0.135 174.719 174.900 -0.076 0.000 1.096 107 G CA 0.095 45.157 45.100 -0.064 0.000 0.650 107 G HN 0.609 nan 8.290 nan 0.000 0.512 108 E N 0.741 120.882 120.200 -0.098 0.000 2.338 108 E HA 0.493 4.843 4.350 -0.000 0.000 0.272 108 E C 1.062 177.603 176.600 -0.098 0.000 1.029 108 E CA -0.218 56.118 56.400 -0.106 0.000 0.872 108 E CB 1.458 31.074 29.700 -0.141 0.000 1.015 108 E HN 0.454 nan 8.360 nan 0.000 0.417 109 R N 2.730 123.192 120.500 -0.064 0.000 2.279 109 R HA 0.061 4.401 4.340 -0.000 0.000 0.195 109 R C -0.327 175.791 176.300 -0.303 0.000 0.905 109 R CA 0.249 56.238 56.100 -0.185 0.000 1.044 109 R CB 0.489 30.639 30.300 -0.251 0.000 1.056 109 R HN 0.473 nan 8.270 nan 0.000 0.535 110 Y N -0.923 119.401 120.300 0.040 0.000 2.587 110 Y HA 0.374 4.924 4.550 -0.000 0.000 0.337 110 Y C -0.284 175.612 175.900 -0.008 0.000 1.065 110 Y CA -1.252 56.934 58.100 0.143 0.000 1.126 110 Y CB 0.772 39.459 38.460 0.377 0.000 1.279 110 Y HN -0.242 nan 8.280 nan 0.000 0.489 111 F N 1.218 121.257 119.950 0.147 0.000 2.471 111 F HA 0.467 4.994 4.527 0.000 0.000 0.353 111 F C 0.517 176.384 175.800 0.113 0.000 1.113 111 F CA -0.245 57.771 58.000 0.027 0.000 1.262 111 F CB 0.446 39.426 39.000 -0.033 0.000 1.146 111 F HN 0.460 nan 8.300 nan 0.000 0.578 112 A N 3.598 126.525 122.820 0.179 0.000 2.337 112 A HA 0.640 4.960 4.320 -0.000 0.000 0.329 112 A C -1.230 176.415 177.584 0.102 0.000 1.146 112 A CA -0.813 51.322 52.037 0.164 0.000 0.800 112 A CB 1.047 20.119 19.000 0.120 0.000 1.220 112 A HN 0.705 nan 8.150 nan 0.000 0.472 113 L N 2.379 123.632 121.223 0.050 0.000 2.410 113 L HA 0.246 4.586 4.340 -0.000 0.000 0.273 113 L C 0.612 177.463 176.870 -0.030 0.000 1.144 113 L CA 0.100 54.928 54.840 -0.019 0.000 0.863 113 L CB 0.587 42.598 42.059 -0.080 0.000 1.140 113 L HN 0.751 nan 8.230 nan 0.000 0.463 114 L N 4.313 125.501 121.223 -0.058 0.000 2.121 114 L HA 0.277 4.617 4.340 -0.000 0.000 0.200 114 L C 0.463 177.290 176.870 -0.072 0.000 1.077 114 L CA 1.260 56.064 54.840 -0.060 0.000 0.766 114 L CB -0.143 41.866 42.059 -0.084 0.000 0.931 114 L HN 0.623 nan 8.230 nan 0.000 0.452 115 K N -0.646 119.682 120.400 -0.120 0.000 2.471 115 K HA 0.433 4.753 4.320 -0.000 0.000 0.252 115 K C -1.244 175.233 176.600 -0.205 0.000 0.938 115 K CA -0.786 55.426 56.287 -0.123 0.000 0.796 115 K CB 2.679 35.125 32.500 -0.090 0.000 1.161 115 K HN -0.264 nan 8.250 nan 0.000 0.425 116 V N 4.370 124.073 119.914 -0.352 0.000 2.485 116 V HA -0.085 4.035 4.120 -0.000 0.000 0.287 116 V C 0.742 176.629 176.094 -0.344 0.000 1.022 116 V CA 0.256 62.250 62.300 -0.511 0.000 1.067 116 V CB -0.244 30.863 31.823 -1.193 0.000 0.967 116 V HN 0.919 nan 8.190 nan 0.000 0.479 117 N N 2.726 121.305 118.700 -0.203 0.000 2.635 117 N HA -0.274 4.466 4.740 -0.000 0.000 0.174 117 N C 0.506 175.999 175.510 -0.029 0.000 0.435 117 N CA 2.243 55.240 53.050 -0.089 0.000 1.657 117 N CB -0.893 37.546 38.487 -0.080 0.000 1.371 117 N HN 0.880 nan 8.380 nan 0.000 0.396 118 E N 0.000 120.194 120.200 -0.011 0.000 2.725 118 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 118 E CA 0.000 56.419 56.400 0.032 0.000 0.976 118 E CB 0.000 29.729 29.700 0.049 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440