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_A 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 0.000 176.366 176.300 0.110 0.000 1.140 1 M CA 0.000 55.279 55.300 -0.035 0.000 0.988 1 M CB 0.000 32.402 32.600 -0.331 0.000 1.302 2 N N 2.325 121.056 118.700 0.052 0.000 2.362 2 N HA 0.478 5.209 4.740 -0.016 0.000 0.298 2 N C 0.317 175.829 175.510 0.003 0.000 1.048 2 N CA -0.771 52.322 53.050 0.072 0.000 0.858 2 N CB 1.620 40.128 38.487 0.035 0.000 1.218 2 N HN 0.707 nan 8.380 nan 0.000 0.488 3 L N 2.921 124.131 121.223 -0.023 0.000 2.083 3 L HA -0.047 4.283 4.340 -0.016 0.000 0.209 3 L C 1.594 178.446 176.870 -0.031 0.000 1.083 3 L CA 2.045 56.840 54.840 -0.075 0.000 0.752 3 L CB -1.015 40.946 42.059 -0.163 0.000 0.899 3 L HN 0.730 nan 8.230 nan 0.000 0.433 4 T N -0.799 113.749 114.554 -0.010 0.000 2.821 4 T HA -0.179 4.162 4.350 -0.016 0.000 0.267 4 T C 1.775 176.468 174.700 -0.010 0.000 1.046 4 T CA 1.490 63.587 62.100 -0.004 0.000 1.139 4 T CB -0.136 68.736 68.868 0.006 0.000 0.871 4 T HN 0.462 nan 8.240 nan 0.000 0.454 5 E N 0.566 120.759 120.200 -0.012 0.000 2.072 5 E HA -0.043 4.298 4.350 -0.016 0.000 0.190 5 E C 2.128 178.717 176.600 -0.019 0.000 0.982 5 E CA 0.678 57.068 56.400 -0.018 0.000 0.803 5 E CB -0.110 29.577 29.700 -0.022 0.000 0.755 5 E HN 0.437 nan 8.360 nan 0.000 0.453 6 L N 0.752 121.963 121.223 -0.020 0.000 2.093 6 L HA -0.155 4.176 4.340 -0.016 0.000 0.208 6 L C 2.694 179.557 176.870 -0.013 0.000 1.085 6 L CA 1.091 55.920 54.840 -0.017 0.000 0.755 6 L CB -0.315 41.735 42.059 -0.016 0.000 0.904 6 L HN 0.031 nan 8.230 nan 0.000 0.435 7 K N 0.069 120.461 120.400 -0.012 0.000 2.283 7 K HA -0.106 4.204 4.320 -0.016 0.000 0.202 7 K C 1.013 177.603 176.600 -0.018 0.000 1.048 7 K CA 0.920 57.199 56.287 -0.013 0.000 0.948 7 K CB 0.150 32.644 32.500 -0.010 0.000 0.742 7 K HN 0.310 nan 8.250 nan 0.000 0.458 8 N N 0.659 119.349 118.700 -0.017 0.000 2.238 8 N HA 0.031 4.762 4.740 -0.016 0.000 0.222 8 N C -0.814 174.686 175.510 -0.017 0.000 1.133 8 N CA 0.206 53.245 53.050 -0.018 0.000 0.854 8 N CB 1.215 39.692 38.487 -0.018 0.000 1.041 8 N HN -0.003 nan 8.380 nan 0.000 0.510 9 T N 1.856 116.400 114.554 -0.016 0.000 2.867 9 T HA 0.384 4.725 4.350 -0.016 0.000 0.282 9 T C -2.541 172.151 174.700 -0.013 0.000 1.000 9 T CA -1.350 60.741 62.100 -0.014 0.000 1.042 9 T CB 2.188 71.048 68.868 -0.014 0.000 0.973 9 T HN -0.088 nan 8.240 nan 0.000 0.465 10 P HA 0.085 nan 4.420 nan 0.000 0.268 10 P C 1.098 178.392 177.300 -0.010 0.000 1.204 10 P CA -0.274 62.819 63.100 -0.011 0.000 0.768 10 P CB 0.407 32.101 31.700 -0.010 0.000 0.842 11 V N 2.273 122.180 119.914 -0.012 0.000 2.317 11 V HA -0.328 3.782 4.120 -0.016 0.000 0.251 11 V C 2.167 178.257 176.094 -0.007 0.000 1.065 11 V CA 2.709 65.002 62.300 -0.011 0.000 1.049 11 V CB -1.872 29.943 31.823 -0.013 0.000 0.651 11 V HN 0.670 nan 8.190 nan 0.000 0.450 12 S N 0.177 115.874 115.700 -0.006 0.000 2.368 12 S HA -0.295 4.166 4.470 -0.016 0.000 0.225 12 S C 1.954 176.553 174.600 -0.002 0.000 1.030 12 S CA 1.723 59.920 58.200 -0.004 0.000 0.999 12 S CB -0.483 62.715 63.200 -0.004 0.000 0.844 12 S HN 0.770 nan 8.310 nan 0.000 0.459 13 E N 1.303 121.501 120.200 -0.003 0.000 2.072 13 E HA -0.031 4.310 4.350 -0.016 0.000 0.190 13 E C 2.033 178.633 176.600 -0.001 0.000 0.982 13 E CA 0.765 57.164 56.400 -0.002 0.000 0.803 13 E CB -0.244 29.453 29.700 -0.004 0.000 0.755 13 E HN 0.546 nan 8.360 nan 0.000 0.453 14 L N 0.783 122.005 121.223 -0.002 0.000 2.127 14 L HA -0.205 4.126 4.340 -0.016 0.000 0.211 14 L C 2.455 179.329 176.870 0.007 0.000 1.089 14 L CA 0.878 55.719 54.840 0.002 0.000 0.757 14 L CB -0.319 41.740 42.059 0.001 0.000 0.899 14 L HN 0.282 nan 8.230 nan 0.000 0.434 15 I N -0.775 119.799 120.570 0.005 0.000 2.202 15 I HA -0.270 3.891 4.170 -0.016 0.000 0.242 15 I C 2.494 178.618 176.117 0.010 0.000 1.091 15 I CA 1.555 62.859 61.300 0.008 0.000 1.368 15 I CB -0.485 37.518 38.000 0.004 0.000 1.058 15 I HN 0.228 nan 8.210 nan 0.000 0.410 16 T N 1.356 115.915 114.554 0.008 0.000 2.746 16 T HA -0.171 4.169 4.350 -0.016 0.000 0.267 16 T C 1.842 176.550 174.700 0.014 0.000 1.039 16 T CA 1.295 63.401 62.100 0.010 0.000 1.142 16 T CB -0.344 68.528 68.868 0.007 0.000 0.866 16 T HN 0.174 nan 8.240 nan 0.000 0.444 17 L N 1.679 122.909 121.223 0.012 0.000 2.012 17 L HA 0.071 4.401 4.340 -0.016 0.000 0.210 17 L C 2.538 179.423 176.870 0.026 0.000 1.073 17 L CA 2.259 57.109 54.840 0.016 0.000 0.748 17 L CB -1.360 40.703 42.059 0.007 0.000 0.891 17 L HN 0.274 nan 8.230 nan 0.000 0.431 18 G N -1.054 107.761 108.800 0.026 0.000 2.418 18 G HA2 -0.224 3.726 3.960 -0.016 0.000 0.217 18 G HA3 -0.224 3.726 3.960 -0.016 0.000 0.217 18 G C 1.395 176.315 174.900 0.034 0.000 1.158 18 G CA 0.734 45.855 45.100 0.035 0.000 0.771 18 G HN 0.585 nan 8.290 nan 0.000 0.545 19 E N 0.812 121.028 120.200 0.026 0.000 2.150 19 E HA -0.080 4.261 4.350 -0.016 0.000 0.193 19 E C 1.917 178.532 176.600 0.025 0.000 0.985 19 E CA 0.503 56.917 56.400 0.023 0.000 0.814 19 E CB -0.129 29.581 29.700 0.017 0.000 0.752 19 E HN 0.271 nan 8.360 nan 0.000 0.466 20 N N 0.436 119.151 118.700 0.026 0.000 2.573 20 N HA -0.044 4.686 4.740 -0.016 0.000 0.187 20 N C 1.016 176.547 175.510 0.036 0.000 1.107 20 N CA 0.806 53.873 53.050 0.028 0.000 0.918 20 N CB 0.102 38.605 38.487 0.027 0.000 0.966 20 N HN 0.272 nan 8.380 nan 0.000 0.448 21 M N -1.287 118.338 119.600 0.042 0.000 2.560 21 M HA 0.241 4.711 4.480 -0.016 0.000 0.297 21 M C 0.872 177.197 176.300 0.042 0.000 1.201 21 M CA -0.173 55.158 55.300 0.053 0.000 0.973 21 M CB 0.740 33.385 32.600 0.075 0.000 1.401 21 M HN 0.060 nan 8.290 nan 0.000 0.497 22 G N 1.197 110.016 108.800 0.032 0.000 2.179 22 G HA2 -0.238 3.712 3.960 -0.016 0.000 0.260 22 G HA3 -0.238 3.712 3.960 -0.016 0.000 0.260 22 G C 0.087 175.003 174.900 0.026 0.000 0.977 22 G CA -0.199 44.916 45.100 0.026 0.000 0.641 22 G HN 0.428 nan 8.290 nan 0.000 0.533 23 L N 0.075 121.316 121.223 0.031 0.000 2.452 23 L HA 0.625 4.956 4.340 -0.016 0.000 0.267 23 L C 0.646 177.530 176.870 0.023 0.000 1.188 23 L CA -0.270 54.588 54.840 0.030 0.000 0.821 23 L CB 0.783 42.864 42.059 0.037 0.000 1.102 23 L HN 0.102 nan 8.230 nan 0.000 0.470 24 E N 1.624 121.836 120.200 0.020 0.000 2.221 24 E HA 0.174 4.514 4.350 -0.016 0.000 0.268 24 E C -0.423 176.185 176.600 0.013 0.000 0.933 24 E CA -0.495 55.914 56.400 0.015 0.000 0.809 24 E CB 0.962 30.670 29.700 0.012 0.000 1.190 24 E HN 0.552 nan 8.360 nan 0.000 0.406 25 N N 3.266 121.972 118.700 0.010 0.000 2.700 25 N HA -0.264 4.466 4.740 -0.016 0.000 0.265 25 N C 0.072 175.587 175.510 0.008 0.000 0.975 25 N CA 0.456 53.511 53.050 0.007 0.000 0.800 25 N CB -1.084 37.406 38.487 0.005 0.000 0.908 25 N HN 0.488 nan 8.380 nan 0.000 0.551 26 L N -0.734 120.495 121.223 0.010 0.000 2.341 26 L HA 0.033 4.364 4.340 -0.016 0.000 0.214 26 L C 2.687 179.559 176.870 0.004 0.000 1.115 26 L CA 0.980 55.825 54.840 0.009 0.000 0.820 26 L CB -0.272 41.796 42.059 0.014 0.000 0.944 26 L HN 0.491 nan 8.230 nan 0.000 0.452 27 A N 1.406 124.227 122.820 0.003 0.000 2.032 27 A HA -0.217 4.094 4.320 -0.016 0.000 0.221 27 A C 2.131 179.713 177.584 -0.002 0.000 1.165 27 A CA 1.775 53.812 52.037 0.000 0.000 0.645 27 A CB -0.521 18.479 19.000 0.001 0.000 0.807 27 A HN 0.601 nan 8.150 nan 0.000 0.453 28 R N -2.419 118.079 120.500 -0.002 0.000 2.507 28 R HA 0.515 4.846 4.340 -0.016 0.000 0.298 28 R C -0.095 176.200 176.300 -0.008 0.000 0.999 28 R CA -0.237 55.860 56.100 -0.005 0.000 1.082 28 R CB -0.163 30.134 30.300 -0.004 0.000 1.246 28 R HN 0.353 nan 8.270 nan 0.000 0.553 29 M N 1.048 120.643 119.600 -0.008 0.000 2.706 29 M HA 0.367 4.838 4.480 -0.016 0.000 0.304 29 M C -0.328 175.959 176.300 -0.021 0.000 1.217 29 M CA -0.865 54.428 55.300 -0.013 0.000 0.922 29 M CB 1.551 34.146 32.600 -0.007 0.000 1.637 29 M HN -0.111 nan 8.290 nan 0.000 0.492 30 R N 1.386 121.867 120.500 -0.032 0.000 2.491 30 R HA 0.094 4.425 4.340 -0.016 0.000 0.283 30 R C 0.773 177.042 176.300 -0.051 0.000 1.072 30 R CA -0.058 56.015 56.100 -0.045 0.000 1.048 30 R CB -0.031 30.232 30.300 -0.061 0.000 0.983 30 R HN 0.709 nan 8.270 nan 0.000 0.450 31 K N 2.405 122.776 120.400 -0.049 0.000 2.089 31 K HA -0.265 4.045 4.320 -0.016 0.000 0.210 31 K C 1.614 178.170 176.600 -0.074 0.000 1.048 31 K CA 1.630 57.889 56.287 -0.047 0.000 0.926 31 K CB 0.145 32.620 32.500 -0.043 0.000 0.714 31 K HN 0.464 nan 8.250 nan 0.000 0.448 32 Q N 0.231 119.957 119.800 -0.123 0.000 2.124 32 Q HA -0.179 4.151 4.340 -0.016 0.000 0.202 32 Q C 1.255 177.081 176.000 -0.290 0.000 0.977 32 Q CA 1.836 57.500 55.803 -0.232 0.000 0.850 32 Q CB 0.028 28.590 28.738 -0.293 0.000 0.901 32 Q HN 0.440 nan 8.270 nan 0.000 0.429 33 D N 0.262 120.554 120.400 -0.180 0.000 2.144 33 D HA -0.101 4.530 4.640 -0.016 0.000 0.200 33 D C 1.974 178.280 176.300 0.011 0.000 0.978 33 D CA 0.795 54.736 54.000 -0.098 0.000 0.833 33 D CB -0.196 40.572 40.800 -0.053 0.000 0.961 33 D HN 0.341 nan 8.370 nan 0.000 0.470 34 I N 0.788 121.359 120.570 0.001 0.000 2.226 34 I HA -0.232 3.929 4.170 -0.016 0.000 0.245 34 I C 2.411 178.573 176.117 0.076 0.000 1.100 34 I CA 0.773 62.094 61.300 0.035 0.000 1.374 34 I CB -0.213 37.795 38.000 0.013 0.000 1.057 34 I HN -0.050 nan 8.210 nan 0.000 0.413 35 I N 0.162 120.775 120.570 0.071 0.000 2.142 35 I HA -0.308 3.852 4.170 -0.016 0.000 0.240 35 I C 2.470 178.764 176.117 0.296 0.000 1.078 35 I CA 1.508 62.885 61.300 0.129 0.000 1.343 35 I CB -0.429 37.627 38.000 0.095 0.000 1.046 35 I HN 0.060 nan 8.210 nan 0.000 0.405 36 F N 1.232 121.235 119.950 0.088 0.000 2.126 36 F HA -0.245 4.269 4.527 -0.022 0.000 0.299 36 F C 2.645 178.546 175.800 0.168 0.000 1.096 36 F CA 1.152 59.276 58.000 0.205 0.000 1.255 36 F CB -1.415 37.710 39.000 0.207 0.000 0.997 36 F HN 0.052 nan 8.300 nan 0.000 0.479 37 A N 0.241 123.238 122.820 0.295 0.000 1.877 37 A HA -0.152 4.158 4.320 -0.016 0.000 0.216 37 A C 2.375 180.049 177.584 0.149 0.000 1.186 37 A CA 1.569 53.712 52.037 0.176 0.000 0.620 37 A CB -1.088 17.983 19.000 0.118 0.000 0.822 37 A HN 0.347 nan 8.150 nan 0.000 0.443 38 I N -0.463 120.190 120.570 0.139 0.000 2.264 38 I HA -0.268 3.893 4.170 -0.016 0.000 0.248 38 I C 2.391 178.588 176.117 0.133 0.000 1.111 38 I CA 1.142 62.508 61.300 0.111 0.000 1.382 38 I CB -0.255 37.788 38.000 0.072 0.000 1.060 38 I HN 0.317 nan 8.210 nan 0.000 0.418 39 L N 0.218 121.536 121.223 0.157 0.000 2.072 39 L HA -0.175 4.155 4.340 -0.016 0.000 0.205 39 L C 2.533 179.525 176.870 0.203 0.000 1.079 39 L CA 1.359 56.301 54.840 0.169 0.000 0.752 39 L CB -0.421 41.722 42.059 0.141 0.000 0.906 39 L HN 0.130 nan 8.230 nan 0.000 0.436 40 K N -0.427 120.086 120.400 0.189 0.000 2.057 40 K HA -0.255 4.056 4.320 -0.016 0.000 0.207 40 K C 2.053 178.707 176.600 0.091 0.000 1.049 40 K CA 1.432 57.783 56.287 0.107 0.000 0.931 40 K CB -0.128 32.409 32.500 0.062 0.000 0.714 40 K HN 0.108 nan 8.250 nan 0.000 0.440 41 Q N 0.787 120.651 119.800 0.107 0.000 1.948 41 Q HA -0.255 4.076 4.340 -0.016 0.000 0.205 41 Q C 1.975 178.037 176.000 0.104 0.000 0.992 41 Q CA 2.049 57.907 55.803 0.092 0.000 0.849 41 Q CB -0.594 28.203 28.738 0.100 0.000 0.918 41 Q HN 0.388 nan 8.270 nan 0.000 0.421 42 H N -0.589 118.507 119.070 0.043 0.000 2.394 42 H HA -0.162 4.391 4.556 -0.004 0.000 0.297 42 H C 1.610 176.954 175.328 0.027 0.000 1.113 42 H CA 2.181 58.251 56.048 0.037 0.000 1.277 42 H CB -0.354 29.436 29.762 0.047 0.000 1.370 42 H HN 0.419 nan 8.280 nan 0.000 0.506 43 A N 0.419 123.293 122.820 0.090 0.000 1.898 43 A HA -0.120 4.191 4.320 -0.016 0.000 0.216 43 A C 2.185 179.755 177.584 -0.024 0.000 1.181 43 A CA 1.488 53.537 52.037 0.020 0.000 0.620 43 A CB -0.242 18.785 19.000 0.044 0.000 0.819 43 A HN 0.436 nan 8.150 nan 0.000 0.442 44 K N 0.670 121.064 120.400 -0.009 0.000 2.442 44 K HA -0.069 4.242 4.320 -0.016 0.000 0.198 44 K C 1.708 178.285 176.600 -0.038 0.000 1.042 44 K CA 1.199 57.474 56.287 -0.020 0.000 0.958 44 K CB -0.103 32.394 32.500 -0.005 0.000 0.766 44 K HN 0.648 nan 8.250 nan 0.000 0.474 45 S N -0.819 114.840 115.700 -0.067 0.000 2.593 45 S HA 0.131 4.591 4.470 -0.016 0.000 0.217 45 S C 1.206 175.746 174.600 -0.100 0.000 0.966 45 S CA 0.210 58.358 58.200 -0.087 0.000 0.914 45 S CB 0.417 63.543 63.200 -0.124 0.000 0.776 45 S HN 0.373 nan 8.310 nan 0.000 0.523 46 G N 0.604 109.349 108.800 -0.091 0.000 2.132 46 G HA2 -0.172 3.778 3.960 -0.016 0.000 0.234 46 G HA3 -0.172 3.778 3.960 -0.016 0.000 0.234 46 G C -0.284 174.562 174.900 -0.091 0.000 0.989 46 G CA 0.005 45.060 45.100 -0.075 0.000 0.676 46 G HN 0.510 nan 8.290 nan 0.000 0.522 47 E N 0.554 120.664 120.200 -0.150 0.000 2.232 47 E HA 0.449 4.790 4.350 -0.016 0.000 0.264 47 E C -0.479 176.092 176.600 -0.047 0.000 0.973 47 E CA -0.730 55.591 56.400 -0.131 0.000 0.849 47 E CB 1.049 30.543 29.700 -0.345 0.000 1.198 47 E HN 0.263 nan 8.360 nan 0.000 0.407 48 D N 1.351 121.752 120.400 0.001 0.000 2.264 48 D HA 0.352 4.983 4.640 -0.016 0.000 0.249 48 D C 0.331 176.561 176.300 -0.117 0.000 1.070 48 D CA -0.163 53.764 54.000 -0.122 0.000 0.912 48 D CB 1.019 41.683 40.800 -0.227 0.000 1.193 48 D HN 0.296 nan 8.370 nan 0.000 0.427 49 I N -1.954 118.432 120.570 -0.307 0.000 2.740 49 I HA 0.629 4.789 4.170 -0.016 0.000 0.303 49 I C -0.921 174.887 176.117 -0.516 0.000 1.044 49 I CA -0.925 60.268 61.300 -0.178 0.000 1.064 49 I CB 1.528 39.534 38.000 0.010 0.000 1.249 49 I HN 0.031 nan 8.210 nan 0.000 0.433 50 F N 1.399 121.355 119.950 0.009 0.000 2.631 50 F HA 0.947 5.464 4.527 -0.016 0.000 0.328 50 F C 0.654 176.433 175.800 -0.034 0.000 1.067 50 F CA -0.608 57.389 58.000 -0.004 0.000 0.969 50 F CB 2.179 41.177 39.000 -0.004 0.000 1.332 50 F HN 0.769 nan 8.300 nan 0.000 0.490 51 G N -0.088 108.819 108.800 0.178 0.000 2.649 51 G HA2 0.622 4.573 3.960 -0.016 0.000 0.290 51 G HA3 0.622 4.573 3.960 -0.016 0.000 0.290 51 G C -2.439 172.515 174.900 0.090 0.000 1.426 51 G CA -0.742 44.407 45.100 0.081 0.000 0.794 51 G HN 0.792 nan 8.290 nan 0.000 0.483 52 D N -2.410 118.030 120.400 0.067 0.000 2.710 52 D HA 0.727 5.358 4.640 -0.016 0.000 0.276 52 D C -0.053 176.292 176.300 0.075 0.000 1.267 52 D CA 0.060 54.099 54.000 0.064 0.000 0.772 52 D CB 1.176 42.008 40.800 0.054 0.000 1.299 52 D HN 1.612 nan 8.370 nan 0.000 0.421 53 G N -1.417 107.432 108.800 0.081 0.000 2.313 53 G HA2 0.451 4.402 3.960 -0.016 0.000 0.296 53 G HA3 0.451 4.402 3.960 -0.016 0.000 0.296 53 G C -1.903 173.063 174.900 0.110 0.000 1.356 53 G CA -0.636 44.535 45.100 0.119 0.000 0.833 53 G HN 0.770 nan 8.290 nan 0.000 0.552 54 V N 1.069 121.072 119.914 0.149 0.000 2.383 54 V HA 0.473 4.583 4.120 -0.016 0.000 0.275 54 V C 0.562 176.683 176.094 0.044 0.000 1.036 54 V CA -0.612 61.721 62.300 0.054 0.000 0.889 54 V CB 1.054 32.836 31.823 -0.067 0.000 0.985 54 V HN 0.824 nan 8.190 nan 0.000 0.459 55 L N 4.861 126.092 121.223 0.015 0.000 2.490 55 L HA 0.267 4.598 4.340 -0.016 0.000 0.274 55 L C 0.183 177.055 176.870 0.004 0.000 1.201 55 L CA 0.963 55.810 54.840 0.013 0.000 0.869 55 L CB 0.289 42.340 42.059 -0.014 0.000 1.123 55 L HN 0.843 nan 8.230 nan 0.000 0.484 56 E N 5.323 125.542 120.200 0.032 0.000 2.265 56 E HA 0.355 4.696 4.350 -0.016 0.000 0.262 56 E C -1.341 175.263 176.600 0.007 0.000 0.889 56 E CA -0.580 55.833 56.400 0.022 0.000 0.789 56 E CB 1.052 30.788 29.700 0.060 0.000 1.221 56 E HN 0.670 nan 8.360 nan 0.000 0.414 57 I N 4.930 125.475 120.570 -0.042 0.000 2.365 57 I HA 0.183 4.344 4.170 -0.016 0.000 0.291 57 I C 0.050 176.081 176.117 -0.144 0.000 1.004 57 I CA -0.740 60.501 61.300 -0.097 0.000 1.311 57 I CB 0.753 38.697 38.000 -0.093 0.000 1.401 57 I HN 0.378 nan 8.210 nan 0.000 0.491 58 L N 5.874 126.923 121.223 -0.289 0.000 2.439 58 L HA 0.226 4.557 4.340 -0.016 0.000 0.259 58 L C 1.445 178.113 176.870 -0.337 0.000 1.129 58 L CA 0.108 54.726 54.840 -0.369 0.000 0.803 58 L CB 0.709 42.321 42.059 -0.745 0.000 1.161 58 L HN 0.706 nan 8.230 nan 0.000 0.462 59 Q N 0.282 119.945 119.800 -0.228 0.000 2.062 59 Q HA -0.235 4.095 4.340 -0.016 0.000 0.209 59 Q C 1.000 176.906 176.000 -0.158 0.000 0.996 59 Q CA 2.039 57.755 55.803 -0.144 0.000 0.859 59 Q CB 0.042 28.733 28.738 -0.079 0.000 0.920 59 Q HN 0.589 nan 8.270 nan 0.000 0.415 60 D N -1.545 118.729 120.400 -0.210 0.000 2.351 60 D HA -0.085 4.546 4.640 -0.016 0.000 0.216 60 D C 1.196 177.437 176.300 -0.099 0.000 0.968 60 D CA 1.347 55.286 54.000 -0.101 0.000 0.899 60 D CB 0.254 41.095 40.800 0.069 0.000 0.907 60 D HN 0.561 nan 8.370 nan 0.000 0.514 61 G N 0.378 109.033 108.800 -0.242 0.000 2.211 61 G HA2 -0.214 3.737 3.960 -0.016 0.000 0.201 61 G HA3 -0.214 3.737 3.960 -0.016 0.000 0.201 61 G C 0.275 175.114 174.900 -0.103 0.000 0.997 61 G CA 0.036 45.059 45.100 -0.128 0.000 0.652 61 G HN 0.349 nan 8.290 nan 0.000 0.500 62 F N 0.661 120.588 119.950 -0.038 0.000 2.411 62 F HA 0.918 5.435 4.527 -0.017 0.000 0.324 62 F C 0.645 176.332 175.800 -0.187 0.000 1.086 62 F CA -1.174 56.736 58.000 -0.150 0.000 1.028 62 F CB 1.065 40.028 39.000 -0.062 0.000 1.284 62 F HN 0.445 nan 8.300 nan 0.000 0.501 63 G N -0.317 108.409 108.800 -0.123 0.000 2.727 63 G HA2 0.685 4.636 3.960 -0.016 0.000 0.289 63 G HA3 0.685 4.636 3.960 -0.016 0.000 0.289 63 G C -2.395 172.310 174.900 -0.325 0.000 1.418 63 G CA -0.962 44.071 45.100 -0.111 0.000 0.818 63 G HN 0.572 nan 8.290 nan 0.000 0.486 64 F N -0.807 119.154 119.950 0.019 0.000 2.588 64 F HA 0.505 5.022 4.527 -0.018 0.000 0.310 64 F C -0.033 175.779 175.800 0.020 0.000 1.082 64 F CA -0.734 57.279 58.000 0.022 0.000 0.929 64 F CB 2.420 41.436 39.000 0.027 0.000 1.254 64 F HN 0.132 nan 8.300 nan 0.000 0.455 65 L N 4.768 126.126 121.223 0.226 0.000 2.268 65 L HA 0.443 4.774 4.340 -0.016 0.000 0.289 65 L C 0.108 177.097 176.870 0.198 0.000 1.064 65 L CA -0.699 54.237 54.840 0.159 0.000 0.824 65 L CB 0.214 42.343 42.059 0.115 0.000 1.202 65 L HN 0.499 nan 8.230 nan 0.000 0.433 66 R N 1.864 122.487 120.500 0.205 0.000 2.577 66 R HA 0.463 4.793 4.340 -0.016 0.000 0.269 66 R C 0.038 176.477 176.300 0.232 0.000 1.084 66 R CA -0.396 55.841 56.100 0.228 0.000 1.163 66 R CB 1.410 31.899 30.300 0.314 0.000 1.100 66 R HN 0.650 nan 8.270 nan 0.000 0.547 67 S N -1.267 114.488 115.700 0.093 0.000 2.536 67 S HA 0.500 4.961 4.470 -0.016 0.000 0.298 67 S C 0.752 175.057 174.600 -0.492 0.000 1.083 67 S CA -0.407 57.757 58.200 -0.061 0.000 0.995 67 S CB 2.106 65.287 63.200 -0.032 0.000 1.058 67 S HN 0.607 nan 8.310 nan 0.000 0.488 68 A N 2.004 124.453 122.820 -0.618 0.000 1.940 68 A HA -0.160 4.151 4.320 -0.016 0.000 0.219 68 A C 1.910 179.198 177.584 -0.494 0.000 1.176 68 A CA 1.869 53.358 52.037 -0.913 0.000 0.631 68 A CB -1.121 17.665 19.000 -0.357 0.000 0.814 68 A HN 0.991 nan 8.150 nan 0.000 0.446 69 D N 0.204 120.443 120.400 -0.269 0.000 2.092 69 D HA -0.134 4.496 4.640 -0.016 0.000 0.193 69 D C 1.625 177.834 176.300 -0.151 0.000 0.994 69 D CA 1.712 55.616 54.000 -0.161 0.000 0.828 69 D CB -0.905 39.837 40.800 -0.097 0.000 0.963 69 D HN 0.339 nan 8.370 nan 0.000 0.450 70 S N -0.217 115.393 115.700 -0.150 0.000 2.595 70 S HA -0.008 4.453 4.470 -0.016 0.000 0.235 70 S C 0.841 175.370 174.600 -0.118 0.000 0.974 70 S CA 0.773 58.914 58.200 -0.098 0.000 0.942 70 S CB -0.367 62.800 63.200 -0.056 0.000 0.766 70 S HN 0.452 nan 8.310 nan 0.000 0.536 71 S N 0.183 115.748 115.700 -0.227 0.000 3.698 71 S HA -0.261 4.199 4.470 -0.016 0.000 0.338 71 S C -0.030 174.520 174.600 -0.084 0.000 1.089 71 S CA 0.614 58.697 58.200 -0.195 0.000 0.991 71 S CB -2.016 61.152 63.200 -0.054 0.000 0.909 71 S HN 0.614 nan 8.310 nan 0.000 0.485 72 Y N -3.080 117.226 120.300 0.010 0.000 4.079 72 Y HA -0.240 4.303 4.550 -0.013 0.000 0.223 72 Y C 0.438 176.341 175.900 0.005 0.000 1.155 72 Y CA 1.161 59.268 58.100 0.012 0.000 1.805 72 Y CB -2.134 36.333 38.460 0.012 0.000 1.571 72 Y HN 0.579 nan 8.280 nan 0.000 0.654 73 L N -0.252 121.017 121.223 0.077 0.000 2.334 73 L HA 0.780 5.110 4.340 -0.016 0.000 0.276 73 L C 0.823 177.698 176.870 0.007 0.000 1.014 73 L CA -1.024 53.842 54.840 0.043 0.000 0.815 73 L CB 1.566 43.639 42.059 0.025 0.000 1.268 73 L HN 0.209 nan 8.230 nan 0.000 0.428 74 A N 2.058 124.860 122.820 -0.029 0.000 2.589 74 A HA 0.340 4.651 4.320 -0.016 0.000 0.259 74 A C 0.535 178.095 177.584 -0.041 0.000 1.000 74 A CA 0.951 52.927 52.037 -0.102 0.000 0.847 74 A CB -0.732 18.176 19.000 -0.153 0.000 0.885 74 A HN 0.848 nan 8.150 nan 0.000 0.508 75 G N 2.123 110.916 108.800 -0.012 0.000 2.630 75 G HA2 0.671 4.622 3.960 -0.016 0.000 0.296 75 G HA3 0.671 4.622 3.960 -0.016 0.000 0.296 75 G C -1.622 173.421 174.900 0.238 0.000 1.285 75 G CA -0.777 44.369 45.100 0.077 0.000 0.958 75 G HN 0.365 nan 8.290 nan 0.000 0.479 76 P HA -0.001 nan 4.420 nan 0.000 0.223 76 P C 0.189 177.789 177.300 0.500 0.000 1.151 76 P CA 0.893 64.185 63.100 0.320 0.000 0.787 76 P CB 0.481 32.221 31.700 0.066 0.000 0.788 77 D N -0.205 120.427 120.400 0.386 0.000 2.342 77 D HA 0.050 4.681 4.640 -0.016 0.000 0.221 77 D C 0.042 176.562 176.300 0.367 0.000 1.101 77 D CA 0.127 54.378 54.000 0.418 0.000 0.837 77 D CB -0.123 40.820 40.800 0.238 0.000 0.938 77 D HN 0.143 nan 8.370 nan 0.000 0.508 78 D N 0.786 121.420 120.400 0.390 0.000 2.472 78 D HA 0.083 4.714 4.640 -0.016 0.000 0.237 78 D C 0.597 177.181 176.300 0.473 0.000 1.141 78 D CA 0.324 54.510 54.000 0.310 0.000 0.875 78 D CB 1.335 42.154 40.800 0.031 0.000 1.192 78 D HN 0.091 nan 8.370 nan 0.000 0.450 79 I N 2.612 123.420 120.570 0.396 0.000 2.312 79 I HA 0.081 4.242 4.170 -0.016 0.000 0.290 79 I C -0.065 176.213 176.117 0.268 0.000 1.008 79 I CA -0.950 60.556 61.300 0.342 0.000 1.226 79 I CB 0.647 38.766 38.000 0.198 0.000 1.371 79 I HN 0.279 nan 8.210 nan 0.000 0.468 80 Y N 7.558 127.911 120.300 0.088 0.000 2.497 80 Y HA 0.350 4.889 4.550 -0.017 0.000 0.334 80 Y C -0.519 175.260 175.900 -0.202 0.000 1.199 80 Y CA 0.048 57.953 58.100 -0.324 0.000 1.425 80 Y CB 0.733 39.044 38.460 -0.249 0.000 1.291 80 Y HN 0.247 nan 8.280 nan 0.000 0.562 81 V N 6.249 125.504 119.914 -1.097 0.000 2.569 81 V HA 0.265 4.375 4.120 -0.016 0.000 0.301 81 V C -0.550 174.971 176.094 -0.955 0.000 1.044 81 V CA -0.815 61.063 62.300 -0.703 0.000 0.874 81 V CB 1.579 33.183 31.823 -0.365 0.000 1.002 81 V HN 0.923 nan 8.190 nan 0.000 0.424 82 S N 4.698 120.079 115.700 -0.533 0.000 2.593 82 S HA 0.351 4.812 4.470 -0.016 0.000 0.269 82 S C -1.872 172.664 174.600 -0.106 0.000 1.334 82 S CA -0.914 57.141 58.200 -0.241 0.000 1.015 82 S CB 1.238 64.464 63.200 0.043 0.000 0.912 82 S HN 0.525 nan 8.310 nan 0.000 0.541 83 P HA -0.036 nan 4.420 nan 0.000 0.222 83 P C 1.596 178.913 177.300 0.029 0.000 1.147 83 P CA 0.985 64.098 63.100 0.022 0.000 0.790 83 P CB 0.001 31.744 31.700 0.071 0.000 0.780 84 S N -0.896 114.830 115.700 0.043 0.000 2.387 84 S HA -0.171 4.289 4.470 -0.016 0.000 0.226 84 S C 1.915 176.570 174.600 0.092 0.000 1.026 84 S CA 1.128 59.362 58.200 0.056 0.000 0.972 84 S CB -0.602 62.634 63.200 0.061 0.000 0.814 84 S HN 0.145 nan 8.310 nan 0.000 0.477 85 Q N 0.253 120.110 119.800 0.093 0.000 2.046 85 Q HA 0.006 4.337 4.340 -0.016 0.000 0.200 85 Q C 2.192 178.310 176.000 0.197 0.000 0.975 85 Q CA 1.637 57.549 55.803 0.181 0.000 0.836 85 Q CB -0.290 28.464 28.738 0.026 0.000 0.896 85 Q HN 0.564 nan 8.270 nan 0.000 0.428 86 I N 0.474 121.082 120.570 0.064 0.000 2.163 86 I HA -0.325 3.836 4.170 -0.016 0.000 0.243 86 I C 2.693 178.853 176.117 0.072 0.000 1.085 86 I CA 1.268 62.596 61.300 0.047 0.000 1.347 86 I CB -0.279 37.713 38.000 -0.012 0.000 1.044 86 I HN 0.160 nan 8.210 nan 0.000 0.408 87 R N 0.883 121.414 120.500 0.052 0.000 2.070 87 R HA -0.204 4.127 4.340 -0.016 0.000 0.232 87 R C 2.572 178.879 176.300 0.012 0.000 1.138 87 R CA 1.763 57.879 56.100 0.027 0.000 0.936 87 R CB -0.267 30.042 30.300 0.016 0.000 0.839 87 R HN 0.209 nan 8.270 nan 0.000 0.429 88 R N -0.686 119.820 120.500 0.010 0.000 2.120 88 R HA -0.124 4.206 4.340 -0.016 0.000 0.234 88 R C 1.130 177.257 176.300 -0.288 0.000 1.123 88 R CA 1.517 57.535 56.100 -0.137 0.000 0.975 88 R CB -0.045 30.154 30.300 -0.168 0.000 0.866 88 R HN 0.223 nan 8.270 nan 0.000 0.446 89 F N 0.471 120.413 119.950 -0.013 0.000 2.695 89 F HA 0.218 4.738 4.527 -0.012 0.000 0.303 89 F C 0.509 176.301 175.800 -0.014 0.000 1.091 89 F CA -0.337 57.656 58.000 -0.012 0.000 1.300 89 F CB 0.145 39.139 39.000 -0.012 0.000 1.071 89 F HN 0.040 nan 8.300 nan 0.000 0.578 90 N N 1.819 120.578 118.700 0.098 0.000 2.725 90 N HA -0.213 4.517 4.740 -0.016 0.000 0.251 90 N C -0.534 175.016 175.510 0.066 0.000 1.031 90 N CA 0.316 53.398 53.050 0.053 0.000 0.720 90 N CB -1.209 37.294 38.487 0.027 0.000 0.930 90 N HN 0.263 nan 8.380 nan 0.000 0.543 91 L N -0.212 121.057 121.223 0.077 0.000 2.439 91 L HA 0.438 4.769 4.340 -0.016 0.000 0.261 91 L C 1.103 177.980 176.870 0.010 0.000 1.153 91 L CA -0.221 54.645 54.840 0.043 0.000 0.808 91 L CB 0.831 42.906 42.059 0.027 0.000 1.126 91 L HN 0.172 nan 8.230 nan 0.000 0.460 92 R N -0.775 119.723 120.500 -0.003 0.000 2.740 92 R HA 0.328 4.659 4.340 -0.016 0.000 0.273 92 R C -1.067 175.218 176.300 -0.026 0.000 0.998 92 R CA -0.657 55.434 56.100 -0.016 0.000 0.900 92 R CB 2.172 32.464 30.300 -0.013 0.000 1.223 92 R HN 0.560 nan 8.270 nan 0.000 0.466 93 T N 1.157 115.691 114.554 -0.033 0.000 2.908 93 T HA 0.251 4.592 4.350 -0.016 0.000 0.301 93 T C 1.077 175.750 174.700 -0.046 0.000 1.019 93 T CA 1.745 63.822 62.100 -0.040 0.000 1.152 93 T CB 0.741 69.584 68.868 -0.042 0.000 0.966 93 T HN 0.848 nan 8.240 nan 0.000 0.540 94 G N 3.427 112.191 108.800 -0.059 0.000 2.259 94 G HA2 -0.186 3.765 3.960 -0.016 0.000 0.217 94 G HA3 -0.186 3.765 3.960 -0.016 0.000 0.217 94 G C -0.148 174.717 174.900 -0.060 0.000 1.001 94 G CA -0.413 44.642 45.100 -0.076 0.000 0.627 94 G HN 0.669 nan 8.290 nan 0.000 0.501 95 D N 1.795 122.173 120.400 -0.038 0.000 2.424 95 D HA 0.442 5.073 4.640 -0.016 0.000 0.244 95 D C 0.431 176.720 176.300 -0.019 0.000 1.134 95 D CA 0.744 54.730 54.000 -0.024 0.000 0.881 95 D CB 1.028 41.819 40.800 -0.015 0.000 1.191 95 D HN 0.091 nan 8.370 nan 0.000 0.445 96 T N 3.030 117.577 114.554 -0.011 0.000 2.729 96 T HA 0.428 4.769 4.350 -0.016 0.000 0.296 96 T C 0.485 175.187 174.700 0.003 0.000 0.928 96 T CA -0.276 61.827 62.100 0.004 0.000 1.045 96 T CB 0.213 69.086 68.868 0.008 0.000 0.902 96 T HN 0.149 nan 8.240 nan 0.000 0.500 97 I N 2.288 122.863 120.570 0.008 0.000 2.608 97 I HA 0.473 4.634 4.170 -0.016 0.000 0.295 97 I C 0.063 176.188 176.117 0.013 0.000 1.049 97 I CA -0.649 60.649 61.300 -0.005 0.000 1.063 97 I CB 2.247 40.231 38.000 -0.027 0.000 1.248 97 I HN 0.514 nan 8.210 nan 0.000 0.424 98 S N 2.212 117.919 115.700 0.011 0.000 2.599 98 S HA 0.975 5.436 4.470 -0.016 0.000 0.287 98 S C -0.284 174.348 174.600 0.053 0.000 1.105 98 S CA -0.659 57.566 58.200 0.042 0.000 0.899 98 S CB 2.434 65.656 63.200 0.036 0.000 1.100 98 S HN 1.016 nan 8.310 nan 0.000 0.482 99 G N 0.996 109.872 108.800 0.127 0.000 2.313 99 G HA2 0.337 4.288 3.960 -0.016 0.000 0.296 99 G HA3 0.337 4.288 3.960 -0.016 0.000 0.296 99 G C -2.116 172.878 174.900 0.157 0.000 1.356 99 G CA -0.961 44.222 45.100 0.138 0.000 0.833 99 G HN 0.553 nan 8.290 nan 0.000 0.552 100 K N -0.242 120.161 120.400 0.007 0.000 2.237 100 K HA 0.631 4.941 4.320 -0.016 0.000 0.270 100 K C 0.272 176.797 176.600 -0.126 0.000 1.015 100 K CA -0.089 56.036 56.287 -0.270 0.000 0.949 100 K CB 1.116 33.430 32.500 -0.310 0.000 0.976 100 K HN 0.584 nan 8.250 nan 0.000 0.472 101 I N -1.674 118.819 120.570 -0.128 0.000 3.174 101 I HA 0.601 4.762 4.170 -0.016 0.000 0.313 101 I C -1.029 175.112 176.117 0.039 0.000 1.155 101 I CA -1.483 59.824 61.300 0.011 0.000 0.977 101 I CB 2.252 40.307 38.000 0.093 0.000 1.248 101 I HN 0.579 nan 8.210 nan 0.000 0.453 102 R N 1.129 121.690 120.500 0.102 0.000 2.725 102 R HA 0.686 5.016 4.340 -0.016 0.000 0.277 102 R C -3.163 173.099 176.300 -0.063 0.000 0.987 102 R CA -1.792 54.331 56.100 0.039 0.000 0.901 102 R CB 1.800 32.083 30.300 -0.030 0.000 1.207 102 R HN 0.332 nan 8.270 nan 0.000 0.463 103 P HA 0.084 nan 4.420 nan 0.000 0.270 103 P C -2.355 174.551 177.300 -0.656 0.000 1.223 103 P CA -1.052 61.482 63.100 -0.943 0.000 0.785 103 P CB -0.064 31.311 31.700 -0.542 0.000 0.923 104 P HA 0.161 nan 4.420 nan 0.000 0.272 104 P C -0.211 176.927 177.300 -0.270 0.000 1.223 104 P CA 0.217 63.078 63.100 -0.398 0.000 0.784 104 P CB 0.810 32.294 31.700 -0.361 0.000 0.923 105 K N 0.472 120.760 120.400 -0.187 0.000 2.148 105 K HA 0.201 4.511 4.320 -0.016 0.000 0.239 105 K C 0.408 176.935 176.600 -0.120 0.000 1.018 105 K CA -0.765 55.439 56.287 -0.138 0.000 0.923 105 K CB 0.438 32.873 32.500 -0.108 0.000 1.117 105 K HN 0.435 nan 8.250 nan 0.000 0.477 106 E N 0.059 120.203 120.200 -0.093 0.000 2.558 106 E HA -0.077 4.264 4.350 -0.016 0.000 0.255 106 E C 0.439 176.992 176.600 -0.078 0.000 0.968 106 E CA 1.130 57.483 56.400 -0.077 0.000 0.939 106 E CB -0.017 29.648 29.700 -0.059 0.000 0.921 106 E HN 0.721 nan 8.360 nan 0.000 0.477 107 G N 3.851 112.606 108.800 -0.075 0.000 2.254 107 G HA2 -0.258 3.692 3.960 -0.016 0.000 0.225 107 G HA3 -0.258 3.692 3.960 -0.016 0.000 0.225 107 G C -0.045 174.804 174.900 -0.086 0.000 1.003 107 G CA 0.201 45.257 45.100 -0.072 0.000 0.622 107 G HN 0.581 nan 8.290 nan 0.000 0.507 108 E N -0.383 119.754 120.200 -0.106 0.000 2.222 108 E HA 0.700 5.041 4.350 -0.016 0.000 0.272 108 E C 0.840 177.373 176.600 -0.113 0.000 0.982 108 E CA -0.883 55.450 56.400 -0.111 0.000 0.842 108 E CB 1.330 30.942 29.700 -0.146 0.000 1.144 108 E HN 0.261 nan 8.360 nan 0.000 0.397 109 R N 0.816 121.259 120.500 -0.094 0.000 2.344 109 R HA 0.154 4.485 4.340 -0.016 0.000 0.209 109 R C -0.178 175.885 176.300 -0.396 0.000 0.886 109 R CA 0.187 56.136 56.100 -0.252 0.000 1.040 109 R CB 0.517 30.609 30.300 -0.346 0.000 1.114 109 R HN 0.455 nan 8.270 nan 0.000 0.547 110 Y N -0.840 119.488 120.300 0.048 0.000 2.549 110 Y HA 0.337 4.876 4.550 -0.018 0.000 0.339 110 Y C 0.121 176.034 175.900 0.023 0.000 1.053 110 Y CA -1.479 56.711 58.100 0.151 0.000 1.105 110 Y CB 0.721 39.403 38.460 0.370 0.000 1.258 110 Y HN -0.256 nan 8.280 nan 0.000 0.478 111 F N 1.318 121.349 119.950 0.136 0.000 2.506 111 F HA 0.426 4.951 4.527 -0.003 0.000 0.351 111 F C 0.558 176.439 175.800 0.135 0.000 1.136 111 F CA -0.023 57.993 58.000 0.027 0.000 1.298 111 F CB 0.419 39.399 39.000 -0.032 0.000 1.145 111 F HN 0.483 nan 8.300 nan 0.000 0.593 112 A N 3.273 126.221 122.820 0.213 0.000 2.355 112 A HA 0.639 4.950 4.320 -0.016 0.000 0.324 112 A C -1.364 176.304 177.584 0.139 0.000 1.117 112 A CA -0.825 51.333 52.037 0.202 0.000 0.785 112 A CB 1.111 20.196 19.000 0.141 0.000 1.254 112 A HN 0.652 nan 8.150 nan 0.000 0.453 113 L N 2.498 123.777 121.223 0.094 0.000 2.433 113 L HA 0.194 4.525 4.340 -0.016 0.000 0.275 113 L C 0.713 177.585 176.870 0.004 0.000 1.128 113 L CA 0.015 54.869 54.840 0.023 0.000 0.875 113 L CB 0.395 42.431 42.059 -0.039 0.000 1.171 113 L HN 0.760 nan 8.230 nan 0.000 0.463 114 L N 4.349 125.565 121.223 -0.011 0.000 2.034 114 L HA 0.169 4.499 4.340 -0.016 0.000 0.203 114 L C 0.631 177.481 176.870 -0.033 0.000 1.074 114 L CA 1.375 56.203 54.840 -0.020 0.000 0.748 114 L CB -0.319 41.715 42.059 -0.042 0.000 0.905 114 L HN 0.601 nan 8.230 nan 0.000 0.439 115 K N -1.149 119.217 120.400 -0.056 0.000 2.507 115 K HA 0.339 4.650 4.320 -0.016 0.000 0.251 115 K C -1.386 175.129 176.600 -0.143 0.000 0.943 115 K CA -0.588 55.651 56.287 -0.079 0.000 0.794 115 K CB 2.896 35.382 32.500 -0.023 0.000 1.188 115 K HN -0.161 nan 8.250 nan 0.000 0.428 116 V N 4.325 124.041 119.914 -0.329 0.000 2.521 116 V HA 0.025 4.136 4.120 -0.016 0.000 0.286 116 V C 0.121 176.072 176.094 -0.240 0.000 1.034 116 V CA 0.599 62.666 62.300 -0.389 0.000 1.045 116 V CB -0.193 31.153 31.823 -0.794 0.000 0.974 116 V HN 0.946 nan 8.190 nan 0.000 0.480 117 N N 2.315 120.949 118.700 -0.110 0.000 2.765 117 N HA -0.214 4.517 4.740 -0.016 0.000 0.248 117 N C 0.105 175.624 175.510 0.016 0.000 1.063 117 N CA 1.787 54.818 53.050 -0.031 0.000 0.862 117 N CB -0.966 37.502 38.487 -0.032 0.000 1.145 117 N HN 0.983 nan 8.380 nan 0.000 0.581 118 E N 0.000 120.213 120.200 0.021 0.000 2.725 118 E HA 0.000 4.341 4.350 -0.016 0.000 0.291 118 E CA 0.000 56.442 56.400 0.070 0.000 0.976 118 E CB 0.000 29.728 29.700 0.047 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440