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 3kiy_1_R DATA FIRST_RESID 2 DATA SEQUENCE RHLKSGRKLN RHSSHRLALY RNQAKSLLTH GRITTTVPKA KELRGFVDHL DATA SEQUENCE IHLAKRGDLH ARRLVLRDLQ DVKLVRKLFD EIAPRYRDRQ GGYTRVLKLA DATA SEQUENCE ERRRGDGAPL ALVELVE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.377 176.300 0.129 0.000 0.893 2 R CA 0.000 56.163 56.100 0.105 0.000 0.921 2 R CB 0.000 30.333 30.300 0.055 0.000 0.687 3 H N 2.873 121.940 119.070 -0.004 0.000 3.193 3 H HA 0.169 4.725 4.556 0.000 0.000 0.306 3 H C 0.546 175.871 175.328 -0.005 0.000 0.960 3 H CA 1.117 57.163 56.048 -0.005 0.000 1.375 3 H CB 0.218 29.977 29.762 -0.005 0.000 1.321 3 H HN 0.606 nan 8.280 nan 0.000 0.578 4 L N 2.625 123.899 121.223 0.085 0.000 1.481 4 L HA -0.163 4.177 4.340 0.000 0.000 0.491 4 L C -0.829 176.056 176.870 0.025 0.000 1.002 4 L CA -0.064 54.804 54.840 0.047 0.000 1.174 4 L CB -0.153 41.934 42.059 0.047 0.000 1.676 4 L HN 0.875 nan 8.230 nan 0.000 0.919 5 K N 1.674 122.081 120.400 0.012 0.000 2.524 5 K HA 0.327 4.647 4.320 0.000 0.000 0.181 5 K C -0.442 176.159 176.600 0.002 0.000 1.665 5 K CA 0.643 56.933 56.287 0.005 0.000 1.037 5 K CB 0.638 33.138 32.500 0.000 0.000 1.476 5 K HN 1.041 nan 8.250 nan 0.000 0.583 6 S N -0.787 114.915 115.700 0.003 0.000 2.563 6 S HA 0.733 5.203 4.470 0.000 0.000 0.279 6 S C 0.023 174.626 174.600 0.005 0.000 1.155 6 S CA -0.265 57.936 58.200 0.001 0.000 0.928 6 S CB 2.046 65.245 63.200 -0.002 0.000 1.107 6 S HN 0.104 nan 8.310 nan 0.000 0.462 7 G N 1.012 109.814 108.800 0.004 0.000 2.736 7 G HA2 0.822 4.782 3.960 0.000 0.000 0.229 7 G HA3 0.822 4.782 3.960 0.000 0.000 0.229 7 G C -0.869 174.036 174.900 0.007 0.000 1.380 7 G CA -1.061 44.043 45.100 0.007 0.000 1.040 7 G HN 0.903 nan 8.290 nan 0.000 0.568 8 R N -0.645 119.861 120.500 0.010 0.000 2.530 8 R HA -0.017 4.324 4.340 0.000 0.000 0.280 8 R C -0.264 176.050 176.300 0.024 0.000 0.782 8 R CA -0.454 55.655 56.100 0.016 0.000 0.816 8 R CB -1.550 28.761 30.300 0.019 0.000 1.557 8 R HN 1.046 nan 8.270 nan 0.000 0.356 9 K N 2.824 123.237 120.400 0.022 0.000 2.469 9 K HA 0.420 4.741 4.320 0.000 0.000 0.274 9 K C -0.521 176.102 176.600 0.038 0.000 0.983 9 K CA 0.177 56.477 56.287 0.022 0.000 0.974 9 K CB 0.741 33.249 32.500 0.014 0.000 0.913 9 K HN 0.402 nan 8.250 nan 0.000 0.493 10 L N 2.629 123.859 121.223 0.010 0.000 2.737 10 L HA 0.221 4.561 4.340 0.000 0.000 0.261 10 L C -1.256 175.578 176.870 -0.061 0.000 0.949 10 L CA -0.844 53.985 54.840 -0.018 0.000 0.952 10 L CB 1.673 43.712 42.059 -0.033 0.000 1.337 10 L HN 0.740 nan 8.230 nan 0.000 0.430 11 N N 4.384 123.029 118.700 -0.091 0.000 2.564 11 N HA 0.700 5.440 4.740 0.000 0.000 0.248 11 N C -0.744 174.637 175.510 -0.214 0.000 0.986 11 N CA -0.159 52.820 53.050 -0.118 0.000 0.921 11 N CB 1.256 39.691 38.487 -0.087 0.000 1.136 11 N HN 0.771 nan 8.380 nan 0.000 0.509 12 R N 0.200 120.559 120.500 -0.235 0.000 3.584 12 R HA -0.014 4.326 4.340 0.000 0.000 0.258 12 R C -1.407 174.747 176.300 -0.242 0.000 0.869 12 R CA -0.810 55.062 56.100 -0.379 0.000 0.773 12 R CB -0.013 29.837 30.300 -0.749 0.000 1.456 12 R HN 0.725 nan 8.270 nan 0.000 0.495 13 H N -0.556 118.449 119.070 -0.107 0.000 2.525 13 H HA 0.470 5.027 4.556 0.000 0.000 0.340 13 H C 1.021 176.312 175.328 -0.061 0.000 1.168 13 H CA -0.211 55.804 56.048 -0.056 0.000 1.247 13 H CB 1.379 31.134 29.762 -0.013 0.000 1.568 13 H HN 0.675 nan 8.280 nan 0.000 0.536 14 S N 1.458 117.235 115.700 0.129 0.000 2.432 14 S HA -0.393 4.077 4.470 0.000 0.000 0.266 14 S C 2.288 176.916 174.600 0.046 0.000 1.076 14 S CA 2.473 60.700 58.200 0.046 0.000 1.320 14 S CB -1.452 61.780 63.200 0.054 0.000 1.222 14 S HN 0.860 nan 8.310 nan 0.000 0.439 15 S N 1.498 117.325 115.700 0.212 0.000 2.422 15 S HA -0.427 4.043 4.470 0.000 0.000 0.248 15 S C 1.884 176.511 174.600 0.045 0.000 1.069 15 S CA 2.439 60.737 58.200 0.163 0.000 1.214 15 S CB -1.444 61.926 63.200 0.284 0.000 1.122 15 S HN 0.823 nan 8.310 nan 0.000 0.432 16 H N 0.788 119.713 119.070 -0.242 0.000 2.289 16 H HA -0.112 4.445 4.556 0.000 0.000 0.296 16 H C 2.630 177.731 175.328 -0.377 0.000 1.091 16 H CA 1.772 57.573 56.048 -0.412 0.000 1.274 16 H CB -0.226 29.031 29.762 -0.842 0.000 1.364 16 H HN 0.446 nan 8.280 nan 0.000 0.490 17 R N 0.480 120.785 120.500 -0.325 0.000 2.117 17 R HA -0.164 4.176 4.340 0.000 0.000 0.243 17 R C 2.502 178.372 176.300 -0.716 0.000 1.143 17 R CA 1.645 57.439 56.100 -0.510 0.000 0.968 17 R CB -0.297 29.710 30.300 -0.488 0.000 0.863 17 R HN 0.486 nan 8.270 nan 0.000 0.444 18 L N 0.148 121.086 121.223 -0.474 0.000 2.023 18 L HA -0.016 4.324 4.340 0.000 0.000 0.205 18 L C 2.443 179.149 176.870 -0.273 0.000 1.073 18 L CA 1.744 56.319 54.840 -0.440 0.000 0.745 18 L CB -0.465 41.472 42.059 -0.203 0.000 0.900 18 L HN 0.237 nan 8.230 nan 0.000 0.435 19 A N -0.024 122.714 122.820 -0.136 0.000 1.948 19 A HA -0.275 4.045 4.320 0.000 0.000 0.220 19 A C 2.195 179.763 177.584 -0.028 0.000 1.177 19 A CA 2.118 54.127 52.037 -0.047 0.000 0.636 19 A CB -1.074 17.903 19.000 -0.038 0.000 0.815 19 A HN 0.552 nan 8.150 nan 0.000 0.449 20 L N -0.772 120.411 121.223 -0.067 0.000 1.956 20 L HA -0.218 4.122 4.340 0.000 0.000 0.216 20 L C 2.349 179.269 176.870 0.083 0.000 1.073 20 L CA 2.234 57.073 54.840 -0.003 0.000 0.762 20 L CB -1.220 40.786 42.059 -0.089 0.000 0.889 20 L HN 0.567 nan 8.230 nan 0.000 0.433 21 Y N -0.234 119.977 120.300 -0.147 0.000 2.040 21 Y HA -0.389 4.161 4.550 0.000 0.000 0.275 21 Y C 2.765 178.679 175.900 0.023 0.000 1.171 21 Y CA 1.418 59.380 58.100 -0.229 0.000 1.123 21 Y CB -0.446 37.521 38.460 -0.822 0.000 0.963 21 Y HN 0.258 nan 8.280 nan 0.000 0.493 22 R N 0.412 121.049 120.500 0.229 0.000 2.103 22 R HA -0.221 4.119 4.340 0.000 0.000 0.234 22 R C 1.818 178.247 176.300 0.214 0.000 1.132 22 R CA 2.021 58.316 56.100 0.324 0.000 0.925 22 R CB -0.838 29.593 30.300 0.219 0.000 0.842 22 R HN 0.510 nan 8.270 nan 0.000 0.430 23 N N 0.097 118.880 118.700 0.139 0.000 2.405 23 N HA -0.220 4.520 4.740 0.000 0.000 0.189 23 N C 1.763 177.347 175.510 0.122 0.000 1.021 23 N CA 0.994 54.109 53.050 0.108 0.000 0.891 23 N CB 0.044 38.577 38.487 0.076 0.000 0.955 23 N HN 0.408 nan 8.380 nan 0.000 0.443 24 Q N 0.102 119.995 119.800 0.155 0.000 2.263 24 Q HA 0.128 4.468 4.340 0.000 0.000 0.196 24 Q C 2.370 178.463 176.000 0.155 0.000 0.965 24 Q CA 0.577 56.468 55.803 0.147 0.000 0.851 24 Q CB -0.138 28.689 28.738 0.149 0.000 0.948 24 Q HN 0.303 nan 8.270 nan 0.000 0.516 25 A N 2.279 125.229 122.820 0.217 0.000 1.940 25 A HA -0.294 4.026 4.320 0.000 0.000 0.221 25 A C 2.017 179.662 177.584 0.102 0.000 1.190 25 A CA 2.036 54.178 52.037 0.175 0.000 0.647 25 A CB -0.501 18.649 19.000 0.250 0.000 0.821 25 A HN 0.224 nan 8.150 nan 0.000 0.457 26 K N -0.384 120.084 120.400 0.113 0.000 2.032 26 K HA -0.107 4.213 4.320 0.000 0.000 0.209 26 K C 2.433 179.064 176.600 0.051 0.000 1.048 26 K CA 1.627 57.956 56.287 0.069 0.000 0.927 26 K CB -0.260 32.285 32.500 0.076 0.000 0.712 26 K HN 0.492 nan 8.250 nan 0.000 0.441 27 S N 1.637 117.391 115.700 0.091 0.000 2.356 27 S HA -0.112 4.359 4.470 0.000 0.000 0.223 27 S C 1.774 176.454 174.600 0.134 0.000 1.032 27 S CA 0.837 59.119 58.200 0.138 0.000 1.005 27 S CB -0.292 63.018 63.200 0.183 0.000 0.867 27 S HN 0.246 nan 8.310 nan 0.000 0.449 28 L N 1.238 122.527 121.223 0.109 0.000 1.989 28 L HA -0.033 4.307 4.340 0.000 0.000 0.211 28 L C 1.449 178.349 176.870 0.050 0.000 1.071 28 L CA 1.741 56.635 54.840 0.089 0.000 0.749 28 L CB -0.866 41.234 42.059 0.069 0.000 0.890 28 L HN 0.284 nan 8.230 nan 0.000 0.431 29 L N 0.039 121.276 121.223 0.022 0.000 2.762 29 L HA -0.024 4.316 4.340 0.000 0.000 0.250 29 L C 1.538 178.386 176.870 -0.037 0.000 1.160 29 L CA 0.904 55.741 54.840 -0.004 0.000 0.951 29 L CB -0.781 41.268 42.059 -0.017 0.000 1.148 29 L HN 0.268 nan 8.230 nan 0.000 0.424 30 T N -3.488 111.020 114.554 -0.077 0.000 3.250 30 T HA 0.131 4.481 4.350 0.000 0.000 0.265 30 T C 1.374 175.915 174.700 -0.265 0.000 0.973 30 T CA -0.015 61.955 62.100 -0.217 0.000 1.040 30 T CB 0.145 68.789 68.868 -0.373 0.000 1.167 30 T HN 0.234 nan 8.240 nan 0.000 0.471 31 H N 0.434 119.520 119.070 0.027 0.000 2.575 31 H HA 0.351 4.907 4.556 0.000 0.000 0.267 31 H C 2.091 177.435 175.328 0.027 0.000 0.966 31 H CA 0.806 56.869 56.048 0.025 0.000 1.165 31 H CB 0.472 30.248 29.762 0.024 0.000 1.433 31 H HN 0.564 nan 8.280 nan 0.000 0.544 32 G N 1.453 110.321 108.800 0.113 0.000 2.779 32 G HA2 -0.355 3.605 3.960 0.000 0.000 0.230 32 G HA3 -0.355 3.605 3.960 0.000 0.000 0.230 32 G C 0.386 175.338 174.900 0.086 0.000 1.243 32 G CA 0.537 45.690 45.100 0.088 0.000 0.769 32 G HN 0.352 nan 8.290 nan 0.000 0.516 33 R N 0.179 120.738 120.500 0.098 0.000 2.476 33 R HA 0.753 5.094 4.340 0.000 0.000 0.305 33 R C -0.344 175.995 176.300 0.066 0.000 0.965 33 R CA -0.506 55.635 56.100 0.068 0.000 0.867 33 R CB 1.482 31.812 30.300 0.050 0.000 1.176 33 R HN 0.246 nan 8.270 nan 0.000 0.447 34 I N 1.426 122.028 120.570 0.054 0.000 2.693 34 I HA 0.502 4.672 4.170 0.000 0.000 0.303 34 I C -0.150 175.981 176.117 0.022 0.000 1.025 34 I CA -0.671 60.654 61.300 0.042 0.000 1.086 34 I CB 2.395 40.433 38.000 0.063 0.000 1.268 34 I HN 0.520 nan 8.210 nan 0.000 0.440 35 T N 3.028 117.588 114.554 0.010 0.000 2.892 35 T HA 0.572 4.922 4.350 0.000 0.000 0.311 35 T C 0.141 174.846 174.700 0.009 0.000 1.033 35 T CA -0.600 61.503 62.100 0.006 0.000 0.991 35 T CB 1.371 70.237 68.868 -0.003 0.000 0.981 35 T HN 0.831 nan 8.240 nan 0.000 0.457 36 T N -0.943 113.619 114.554 0.012 0.000 2.645 36 T HA 0.724 5.074 4.350 0.000 0.000 0.273 36 T C 0.300 175.005 174.700 0.009 0.000 0.960 36 T CA -0.714 61.395 62.100 0.014 0.000 1.051 36 T CB 1.037 69.919 68.868 0.024 0.000 1.366 36 T HN 0.518 nan 8.240 nan 0.000 0.536 37 T N -0.226 114.334 114.554 0.009 0.000 2.907 37 T HA 0.328 4.678 4.350 0.000 0.000 0.298 37 T C 1.597 176.299 174.700 0.003 0.000 1.017 37 T CA -0.250 61.853 62.100 0.004 0.000 1.118 37 T CB 0.540 69.410 68.868 0.002 0.000 0.948 37 T HN 0.506 nan 8.240 nan 0.000 0.531 38 V N 4.558 124.472 119.914 -0.000 0.000 2.236 38 V HA -0.181 3.940 4.120 0.000 0.000 0.255 38 V C -0.316 175.775 176.094 -0.005 0.000 1.068 38 V CA 2.490 64.788 62.300 -0.003 0.000 1.044 38 V CB -1.664 30.156 31.823 -0.005 0.000 0.653 38 V HN 0.807 nan 8.190 nan 0.000 0.448 39 P HA -0.170 nan 4.420 nan 0.000 0.214 39 P C 1.644 178.943 177.300 -0.001 0.000 1.163 39 P CA 1.567 64.664 63.100 -0.004 0.000 0.889 39 P CB -0.148 31.550 31.700 -0.002 0.000 0.790 40 K N -0.565 119.841 120.400 0.011 0.000 2.127 40 K HA -0.172 4.148 4.320 0.000 0.000 0.208 40 K C 2.068 178.671 176.600 0.005 0.000 1.047 40 K CA 1.699 58.003 56.287 0.028 0.000 0.927 40 K CB -0.701 31.820 32.500 0.035 0.000 0.716 40 K HN 0.102 nan 8.250 nan 0.000 0.450 41 A N 2.058 124.877 122.820 -0.002 0.000 1.832 41 A HA -0.165 4.155 4.320 0.000 0.000 0.214 41 A C 1.843 179.408 177.584 -0.032 0.000 1.204 41 A CA 1.393 53.423 52.037 -0.010 0.000 0.606 41 A CB -0.367 18.630 19.000 -0.004 0.000 0.849 41 A HN 0.193 nan 8.150 nan 0.000 0.445 42 K N -0.471 119.911 120.400 -0.030 0.000 2.286 42 K HA -0.216 4.105 4.320 0.000 0.000 0.203 42 K C 1.831 178.392 176.600 -0.066 0.000 1.045 42 K CA 1.636 57.899 56.287 -0.040 0.000 0.935 42 K CB -0.050 32.433 32.500 -0.030 0.000 0.737 42 K HN 0.556 nan 8.250 nan 0.000 0.460 43 E N 0.794 120.940 120.200 -0.090 0.000 2.102 43 E HA -0.031 4.319 4.350 0.000 0.000 0.190 43 E C 1.737 178.176 176.600 -0.268 0.000 0.971 43 E CA 0.164 56.457 56.400 -0.177 0.000 0.821 43 E CB -0.021 29.571 29.700 -0.180 0.000 0.777 43 E HN 0.044 nan 8.360 nan 0.000 0.460 44 L N 1.328 122.429 121.223 -0.203 0.000 2.081 44 L HA -0.190 4.150 4.340 0.000 0.000 0.212 44 L C 2.156 178.994 176.870 -0.054 0.000 1.080 44 L CA 1.825 56.590 54.840 -0.125 0.000 0.754 44 L CB -0.806 41.239 42.059 -0.025 0.000 0.893 44 L HN 0.183 nan 8.230 nan 0.000 0.433 45 R N -0.456 120.005 120.500 -0.065 0.000 2.222 45 R HA -0.252 4.089 4.340 0.000 0.000 0.235 45 R C 2.184 178.444 176.300 -0.066 0.000 1.112 45 R CA 2.571 58.634 56.100 -0.061 0.000 0.897 45 R CB -0.977 29.284 30.300 -0.065 0.000 0.882 45 R HN 0.513 nan 8.270 nan 0.000 0.429 46 G N -0.507 108.252 108.800 -0.069 0.000 2.418 46 G HA2 -0.307 3.653 3.960 0.000 0.000 0.217 46 G HA3 -0.307 3.653 3.960 0.000 0.000 0.217 46 G C 1.290 176.191 174.900 0.001 0.000 1.158 46 G CA 0.711 45.779 45.100 -0.054 0.000 0.771 46 G HN 0.419 nan 8.290 nan 0.000 0.545 47 F N 1.068 120.918 119.950 -0.167 0.000 2.095 47 F HA -0.095 4.432 4.527 0.000 0.000 0.298 47 F C 2.626 178.402 175.800 -0.040 0.000 1.104 47 F CA 1.503 59.426 58.000 -0.128 0.000 1.232 47 F CB -0.637 38.225 39.000 -0.229 0.000 0.987 47 F HN 0.041 nan 8.300 nan 0.000 0.475 48 V N 0.305 120.153 119.914 -0.110 0.000 2.307 48 V HA -0.293 3.828 4.120 0.000 0.000 0.245 48 V C 1.990 178.000 176.094 -0.140 0.000 1.045 48 V CA 2.559 64.751 62.300 -0.180 0.000 1.024 48 V CB -0.591 31.193 31.823 -0.065 0.000 0.651 48 V HN 0.302 nan 8.190 nan 0.000 0.449 49 D N -0.766 119.573 120.400 -0.101 0.000 2.160 49 D HA -0.292 4.348 4.640 0.000 0.000 0.189 49 D C 2.000 178.287 176.300 -0.022 0.000 1.003 49 D CA 2.213 56.151 54.000 -0.103 0.000 0.846 49 D CB -0.455 40.203 40.800 -0.238 0.000 0.949 49 D HN 0.755 nan 8.370 nan 0.000 0.446 50 H N -0.652 118.337 119.070 -0.133 0.000 2.394 50 H HA -0.137 4.419 4.556 0.000 0.000 0.297 50 H C 1.791 177.062 175.328 -0.095 0.000 1.113 50 H CA 1.318 57.300 56.048 -0.110 0.000 1.277 50 H CB -0.211 29.472 29.762 -0.131 0.000 1.370 50 H HN 0.050 nan 8.280 nan 0.000 0.506 51 L N -0.136 121.006 121.223 -0.135 0.000 2.072 51 L HA -0.131 4.209 4.340 0.000 0.000 0.205 51 L C 2.283 179.034 176.870 -0.198 0.000 1.079 51 L CA 0.880 55.599 54.840 -0.201 0.000 0.752 51 L CB -0.550 41.356 42.059 -0.255 0.000 0.906 51 L HN 0.388 nan 8.230 nan 0.000 0.436 52 I N -0.802 119.703 120.570 -0.107 0.000 2.090 52 I HA -0.346 3.824 4.170 0.000 0.000 0.236 52 I C 2.565 178.642 176.117 -0.067 0.000 1.064 52 I CA 1.653 62.900 61.300 -0.089 0.000 1.324 52 I CB -1.435 36.603 38.000 0.064 0.000 1.044 52 I HN 0.422 nan 8.210 nan 0.000 0.399 53 H N 0.853 119.960 119.070 0.062 0.000 2.466 53 H HA -0.195 4.361 4.556 0.000 0.000 0.297 53 H C 2.106 177.365 175.328 -0.115 0.000 1.113 53 H CA 1.553 57.640 56.048 0.066 0.000 1.273 53 H CB 0.012 29.851 29.762 0.129 0.000 1.371 53 H HN 0.151 nan 8.280 nan 0.000 0.528 54 L N 0.258 121.450 121.223 -0.053 0.000 2.179 54 L HA 0.073 4.413 4.340 0.000 0.000 0.208 54 L C 2.702 179.474 176.870 -0.163 0.000 1.096 54 L CA 1.353 56.128 54.840 -0.107 0.000 0.779 54 L CB -0.647 41.278 42.059 -0.223 0.000 0.922 54 L HN 0.264 nan 8.230 nan 0.000 0.443 55 A N -1.242 121.342 122.820 -0.394 0.000 2.066 55 A HA -0.147 4.173 4.320 0.000 0.000 0.218 55 A C 2.269 179.673 177.584 -0.300 0.000 1.157 55 A CA 1.137 52.662 52.037 -0.853 0.000 0.670 55 A CB -0.305 18.078 19.000 -1.029 0.000 0.804 55 A HN 0.357 nan 8.150 nan 0.000 0.453 56 K N 0.110 120.386 120.400 -0.207 0.000 2.001 56 K HA -0.131 4.189 4.320 0.000 0.000 0.208 56 K C 1.262 177.837 176.600 -0.041 0.000 1.048 56 K CA 1.457 57.653 56.287 -0.153 0.000 0.932 56 K CB -0.162 32.159 32.500 -0.298 0.000 0.715 56 K HN 0.621 nan 8.250 nan 0.000 0.437 57 R N 0.903 121.393 120.500 -0.017 0.000 4.054 57 R HA 0.118 4.458 4.340 0.000 0.000 0.227 57 R C 1.141 177.531 176.300 0.149 0.000 1.902 57 R CA 0.375 56.508 56.100 0.054 0.000 1.590 57 R CB -0.811 29.532 30.300 0.071 0.000 1.245 57 R HN 0.110 nan 8.270 nan 0.000 0.647 58 G N 1.793 110.733 108.800 0.233 0.000 5.035 58 G HA2 -0.450 3.510 3.960 0.000 0.000 0.221 58 G HA3 -0.450 3.510 3.960 0.000 0.000 0.221 58 G C 0.146 175.105 174.900 0.099 0.000 1.024 58 G CA 1.240 46.543 45.100 0.338 0.000 0.562 58 G HN 0.858 nan 8.290 nan 0.000 0.859 59 D N -1.037 119.418 120.400 0.093 0.000 2.474 59 D HA 0.085 4.725 4.640 0.000 0.000 0.232 59 D C 1.490 177.795 176.300 0.009 0.000 1.177 59 D CA -0.070 53.955 54.000 0.042 0.000 0.876 59 D CB 0.538 41.388 40.800 0.083 0.000 1.208 59 D HN 0.021 nan 8.370 nan 0.000 0.464 60 L N 1.476 122.688 121.223 -0.018 0.000 2.021 60 L HA -0.278 4.062 4.340 0.000 0.000 0.215 60 L C 2.222 179.127 176.870 0.057 0.000 1.074 60 L CA 2.127 56.949 54.840 -0.030 0.000 0.760 60 L CB -0.981 41.074 42.059 -0.008 0.000 0.889 60 L HN 0.770 nan 8.230 nan 0.000 0.433 61 H N -0.769 118.306 119.070 0.010 0.000 2.321 61 H HA -0.240 4.316 4.556 0.000 0.000 0.295 61 H C 1.968 177.342 175.328 0.076 0.000 1.102 61 H CA 1.595 57.666 56.048 0.038 0.000 1.266 61 H CB 0.173 29.959 29.762 0.040 0.000 1.363 61 H HN 0.555 nan 8.280 nan 0.000 0.492 62 A N 1.172 124.036 122.820 0.074 0.000 1.908 62 A HA -0.203 4.118 4.320 0.000 0.000 0.218 62 A C 2.522 180.225 177.584 0.199 0.000 1.181 62 A CA 1.537 53.626 52.037 0.087 0.000 0.627 62 A CB -0.732 18.398 19.000 0.217 0.000 0.818 62 A HN 0.444 nan 8.150 nan 0.000 0.445 63 R N -0.469 120.172 120.500 0.235 0.000 2.096 63 R HA -0.166 4.174 4.340 0.000 0.000 0.240 63 R C 2.433 178.806 176.300 0.123 0.000 1.139 63 R CA 1.853 58.074 56.100 0.201 0.000 0.952 63 R CB -0.242 29.929 30.300 -0.214 0.000 0.854 63 R HN 0.533 nan 8.270 nan 0.000 0.436 64 R N -0.182 120.337 120.500 0.032 0.000 2.152 64 R HA -0.126 4.214 4.340 0.000 0.000 0.232 64 R C 2.101 178.393 176.300 -0.012 0.000 1.117 64 R CA 0.812 56.919 56.100 0.010 0.000 0.981 64 R CB -0.245 30.063 30.300 0.012 0.000 0.870 64 R HN 0.174 nan 8.270 nan 0.000 0.451 65 L N 0.063 121.248 121.223 -0.063 0.000 2.044 65 L HA -0.083 4.257 4.340 0.000 0.000 0.205 65 L C 2.231 179.111 176.870 0.017 0.000 1.075 65 L CA 1.369 56.174 54.840 -0.058 0.000 0.747 65 L CB -0.493 41.492 42.059 -0.123 0.000 0.903 65 L HN -0.096 nan 8.230 nan 0.000 0.435 66 V N -0.894 119.043 119.914 0.038 0.000 2.809 66 V HA -0.167 3.953 4.120 0.000 0.000 0.256 66 V C 2.334 178.457 176.094 0.048 0.000 1.080 66 V CA 0.518 62.830 62.300 0.019 0.000 1.102 66 V CB -0.451 31.354 31.823 -0.029 0.000 0.705 66 V HN 0.309 nan 8.190 nan 0.000 0.475 67 L N 0.369 121.637 121.223 0.075 0.000 2.275 67 L HA -0.070 4.271 4.340 0.000 0.000 0.215 67 L C 2.583 179.489 176.870 0.060 0.000 1.119 67 L CA 1.698 56.581 54.840 0.071 0.000 0.790 67 L CB -0.806 41.294 42.059 0.069 0.000 0.919 67 L HN 0.351 nan 8.230 nan 0.000 0.443 68 R N -0.199 120.335 120.500 0.058 0.000 2.073 68 R HA -0.177 4.163 4.340 0.000 0.000 0.234 68 R C 1.744 178.097 176.300 0.089 0.000 1.134 68 R CA 2.020 58.160 56.100 0.066 0.000 0.952 68 R CB -0.157 30.182 30.300 0.066 0.000 0.850 68 R HN 0.413 nan 8.270 nan 0.000 0.433 69 D N 0.025 120.490 120.400 0.108 0.000 2.120 69 D HA 0.019 4.659 4.640 0.000 0.000 0.202 69 D C 0.274 176.655 176.300 0.136 0.000 0.972 69 D CA 0.767 54.867 54.000 0.168 0.000 0.837 69 D CB 0.161 41.106 40.800 0.241 0.000 0.989 69 D HN 0.026 nan 8.370 nan 0.000 0.469 70 L N 0.953 122.226 121.223 0.082 0.000 2.312 70 L HA 0.339 4.679 4.340 0.000 0.000 0.281 70 L C 0.802 177.710 176.870 0.063 0.000 1.070 70 L CA -0.307 54.574 54.840 0.068 0.000 0.805 70 L CB 1.609 43.689 42.059 0.036 0.000 1.174 70 L HN -0.142 nan 8.230 nan 0.000 0.434 71 Q N 0.206 120.041 119.800 0.058 0.000 2.317 71 Q HA 0.037 4.377 4.340 0.000 0.000 0.220 71 Q C -0.103 175.923 176.000 0.043 0.000 0.873 71 Q CA 0.088 55.921 55.803 0.050 0.000 0.936 71 Q CB 0.448 29.214 28.738 0.047 0.000 1.105 71 Q HN 0.534 nan 8.270 nan 0.000 0.520 72 D N -0.025 120.398 120.400 0.040 0.000 2.348 72 D HA -0.008 4.632 4.640 0.000 0.000 0.259 72 D C 0.979 177.302 176.300 0.039 0.000 1.296 72 D CA 0.034 54.053 54.000 0.033 0.000 0.931 72 D CB 1.008 41.823 40.800 0.025 0.000 1.067 72 D HN -0.028 nan 8.370 nan 0.000 0.503 73 V N 4.420 124.355 119.914 0.036 0.000 2.278 73 V HA -0.325 3.795 4.120 0.000 0.000 0.251 73 V C 2.418 178.536 176.094 0.040 0.000 1.062 73 V CA 1.936 64.259 62.300 0.038 0.000 1.038 73 V CB -0.650 31.187 31.823 0.024 0.000 0.646 73 V HN 0.477 nan 8.190 nan 0.000 0.447 74 K N 0.333 120.750 120.400 0.029 0.000 1.987 74 K HA -0.193 4.127 4.320 0.000 0.000 0.216 74 K C 2.102 178.720 176.600 0.030 0.000 1.051 74 K CA 1.802 58.103 56.287 0.024 0.000 0.942 74 K CB -0.887 31.622 32.500 0.015 0.000 0.722 74 K HN 0.296 nan 8.250 nan 0.000 0.444 75 L N 0.622 121.860 121.223 0.025 0.000 2.079 75 L HA -0.130 4.210 4.340 0.000 0.000 0.210 75 L C 2.231 179.125 176.870 0.041 0.000 1.081 75 L CA 1.500 56.351 54.840 0.019 0.000 0.752 75 L CB -0.816 41.248 42.059 0.008 0.000 0.896 75 L HN 0.193 nan 8.230 nan 0.000 0.433 76 V N 0.191 120.147 119.914 0.069 0.000 2.407 76 V HA -0.289 3.831 4.120 0.000 0.000 0.248 76 V C 2.825 179.049 176.094 0.216 0.000 1.055 76 V CA 1.610 63.988 62.300 0.131 0.000 1.049 76 V CB -0.284 31.640 31.823 0.169 0.000 0.662 76 V HN 0.482 nan 8.190 nan 0.000 0.455 77 R N -0.153 120.438 120.500 0.152 0.000 2.088 77 R HA -0.224 4.116 4.340 0.000 0.000 0.232 77 R C 2.452 178.829 176.300 0.128 0.000 1.136 77 R CA 2.065 58.251 56.100 0.144 0.000 0.926 77 R CB -0.571 29.768 30.300 0.064 0.000 0.837 77 R HN 0.445 nan 8.270 nan 0.000 0.429 78 K N 1.111 121.552 120.400 0.068 0.000 2.189 78 K HA -0.207 4.113 4.320 0.000 0.000 0.207 78 K C 2.057 178.679 176.600 0.036 0.000 1.046 78 K CA 1.348 57.659 56.287 0.040 0.000 0.928 78 K CB -0.172 32.337 32.500 0.015 0.000 0.720 78 K HN 0.202 nan 8.250 nan 0.000 0.458 79 L N -0.036 121.208 121.223 0.035 0.000 1.973 79 L HA -0.156 4.184 4.340 0.000 0.000 0.208 79 L C 2.180 179.024 176.870 -0.044 0.000 1.073 79 L CA 1.516 56.332 54.840 -0.040 0.000 0.746 79 L CB -0.428 41.558 42.059 -0.122 0.000 0.891 79 L HN 0.164 nan 8.230 nan 0.000 0.433 80 F N 0.950 120.889 119.950 -0.019 0.000 2.069 80 F HA -0.285 4.242 4.527 0.000 0.000 0.298 80 F C 1.988 177.771 175.800 -0.030 0.000 1.113 80 F CA 1.749 59.734 58.000 -0.025 0.000 1.214 80 F CB -0.388 38.598 39.000 -0.023 0.000 0.978 80 F HN 0.252 nan 8.300 nan 0.000 0.474 81 D N -0.328 120.186 120.400 0.190 0.000 2.352 81 D HA 0.039 4.679 4.640 0.000 0.000 0.236 81 D C 0.983 177.303 176.300 0.033 0.000 1.148 81 D CA 0.463 54.515 54.000 0.086 0.000 0.844 81 D CB 0.207 41.043 40.800 0.060 0.000 0.933 81 D HN 0.537 nan 8.370 nan 0.000 0.507 82 E N -0.940 119.271 120.200 0.018 0.000 2.932 82 E HA -0.016 4.335 4.350 0.000 0.000 0.275 82 E C 1.632 178.208 176.600 -0.039 0.000 1.151 82 E CA -0.440 55.950 56.400 -0.016 0.000 1.978 82 E CB 0.315 30.010 29.700 -0.007 0.000 2.499 82 E HN -0.089 nan 8.360 nan 0.000 1.028 83 I N 2.415 122.978 120.570 -0.011 0.000 2.099 83 I HA -0.229 3.941 4.170 0.000 0.000 0.239 83 I C 2.696 178.830 176.117 0.028 0.000 1.066 83 I CA 1.990 63.306 61.300 0.027 0.000 1.324 83 I CB -1.630 36.391 38.000 0.034 0.000 1.037 83 I HN 0.165 nan 8.210 nan 0.000 0.401 84 A N 1.675 124.481 122.820 -0.024 0.000 1.859 84 A HA -0.184 4.136 4.320 0.000 0.000 0.217 84 A C 0.385 177.914 177.584 -0.091 0.000 1.198 84 A CA 2.278 54.279 52.037 -0.060 0.000 0.629 84 A CB -2.217 16.716 19.000 -0.112 0.000 0.830 84 A HN 0.283 nan 8.150 nan 0.000 0.446 85 P HA -0.239 nan 4.420 nan 0.000 0.216 85 P C 1.188 178.362 177.300 -0.210 0.000 1.167 85 P CA 2.007 65.036 63.100 -0.119 0.000 0.933 85 P CB -0.246 31.400 31.700 -0.090 0.000 0.793 86 R N -2.586 117.718 120.500 -0.326 0.000 2.388 86 R HA -0.161 4.179 4.340 0.000 0.000 0.233 86 R C 1.101 176.938 176.300 -0.771 0.000 1.156 86 R CA 1.124 56.902 56.100 -0.537 0.000 1.036 86 R CB -0.591 29.309 30.300 -0.666 0.000 0.847 86 R HN 0.422 nan 8.270 nan 0.000 0.483 87 Y N -1.893 118.283 120.300 -0.206 0.000 2.527 87 Y HA 0.227 4.777 4.550 0.000 0.000 0.247 87 Y C 1.736 177.469 175.900 -0.278 0.000 1.138 87 Y CA -0.789 57.135 58.100 -0.294 0.000 1.228 87 Y CB 0.128 38.235 38.460 -0.590 0.000 1.252 87 Y HN -0.171 nan 8.280 nan 0.000 0.531 88 R N 1.195 121.611 120.500 -0.140 0.000 2.153 88 R HA -0.206 4.134 4.340 0.000 0.000 0.252 88 R C 0.502 176.757 176.300 -0.075 0.000 1.158 88 R CA 2.143 58.174 56.100 -0.115 0.000 0.975 88 R CB -0.211 30.031 30.300 -0.096 0.000 0.871 88 R HN 0.377 nan 8.270 nan 0.000 0.450 89 D N -0.395 119.972 120.400 -0.054 0.000 2.305 89 D HA -0.041 4.599 4.640 0.000 0.000 0.206 89 D C 0.683 176.995 176.300 0.020 0.000 0.974 89 D CA 0.125 54.114 54.000 -0.019 0.000 0.871 89 D CB 0.133 40.920 40.800 -0.020 0.000 0.947 89 D HN 0.127 nan 8.370 nan 0.000 0.516 90 R N 1.485 122.012 120.500 0.045 0.000 2.390 90 R HA 0.132 4.472 4.340 0.000 0.000 0.291 90 R C -0.188 176.227 176.300 0.191 0.000 1.070 90 R CA -0.050 56.130 56.100 0.132 0.000 1.014 90 R CB 0.632 31.068 30.300 0.225 0.000 1.007 90 R HN -0.100 nan 8.270 nan 0.000 0.466 91 Q N 2.952 122.877 119.800 0.207 0.000 2.462 91 Q HA 0.276 4.617 4.340 0.000 0.000 0.247 91 Q C -0.792 175.350 176.000 0.236 0.000 1.044 91 Q CA 0.019 55.960 55.803 0.231 0.000 0.803 91 Q CB 1.455 30.273 28.738 0.134 0.000 1.190 91 Q HN 1.007 nan 8.270 nan 0.000 0.507 92 G N 1.414 110.422 108.800 0.346 0.000 2.778 92 G HA2 0.006 3.966 3.960 0.000 0.000 0.686 92 G HA3 0.006 3.966 3.960 0.000 0.000 0.686 92 G C 0.329 175.049 174.900 -0.299 0.000 1.309 92 G CA -0.199 44.773 45.100 -0.214 0.000 0.904 92 G HN 1.273 nan 8.290 nan 0.000 0.593 93 G N 0.153 108.563 108.800 -0.649 0.000 2.467 93 G HA2 -0.002 3.958 3.960 0.000 0.000 0.242 93 G HA3 -0.002 3.958 3.960 0.000 0.000 0.242 93 G C 0.238 175.045 174.900 -0.154 0.000 1.127 93 G CA 0.604 45.520 45.100 -0.307 0.000 0.924 93 G HN 1.901 nan 8.290 nan 0.000 0.499 94 Y N 0.017 120.193 120.300 -0.207 0.000 2.718 94 Y HA 0.575 5.125 4.550 0.000 0.000 0.322 94 Y C 1.263 176.963 175.900 -0.334 0.000 1.122 94 Y CA -0.052 57.782 58.100 -0.443 0.000 1.348 94 Y CB 0.810 38.797 38.460 -0.788 0.000 1.174 94 Y HN 0.310 nan 8.280 nan 0.000 0.523 95 T N 1.027 115.526 114.554 -0.092 0.000 2.982 95 T HA 0.417 4.767 4.350 0.000 0.000 0.321 95 T C -1.407 173.271 174.700 -0.036 0.000 1.229 95 T CA -0.711 61.351 62.100 -0.063 0.000 1.044 95 T CB 1.697 70.517 68.868 -0.081 0.000 1.184 95 T HN 0.339 nan 8.240 nan 0.000 0.477 96 R N 2.080 122.573 120.500 -0.011 0.000 2.854 96 R HA 0.860 5.201 4.340 0.000 0.000 0.271 96 R C -1.460 174.837 176.300 -0.004 0.000 0.996 96 R CA -0.766 55.332 56.100 -0.004 0.000 0.961 96 R CB 1.669 31.977 30.300 0.013 0.000 1.182 96 R HN 0.512 nan 8.270 nan 0.000 0.479 97 V N 1.573 121.483 119.914 -0.006 0.000 2.524 97 V HA 0.528 4.648 4.120 0.000 0.000 0.297 97 V C -0.831 175.262 176.094 -0.002 0.000 1.035 97 V CA -0.892 61.405 62.300 -0.005 0.000 0.867 97 V CB 1.535 33.350 31.823 -0.013 0.000 1.004 97 V HN 0.538 nan 8.190 nan 0.000 0.426 98 L N 4.942 126.166 121.223 0.001 0.000 2.410 98 L HA 0.640 4.981 4.340 0.000 0.000 0.270 98 L C -0.420 176.451 176.870 0.002 0.000 0.983 98 L CA -0.955 53.886 54.840 0.002 0.000 0.822 98 L CB 2.740 44.802 42.059 0.005 0.000 1.285 98 L HN 0.683 nan 8.230 nan 0.000 0.409 99 K N 4.738 125.138 120.400 0.000 0.000 2.285 99 K HA 0.412 4.732 4.320 0.000 0.000 0.286 99 K C -0.597 176.003 176.600 0.001 0.000 1.072 99 K CA -0.563 55.724 56.287 -0.000 0.000 0.913 99 K CB 1.172 33.672 32.500 -0.002 0.000 1.067 99 K HN 0.370 nan 8.250 nan 0.000 0.479 100 L N 0.734 121.958 121.223 0.001 0.000 2.418 100 L HA 0.515 4.855 4.340 0.000 0.000 0.265 100 L C 0.603 177.473 176.870 0.000 0.000 1.143 100 L CA -0.819 54.021 54.840 0.001 0.000 0.809 100 L CB -0.213 41.846 42.059 0.001 0.000 1.124 100 L HN 0.681 nan 8.230 nan 0.000 0.456 101 A N 1.527 124.347 122.820 0.000 0.000 2.351 101 A HA 0.476 4.796 4.320 0.000 0.000 0.257 101 A C 0.106 177.690 177.584 -0.001 0.000 1.087 101 A CA -0.067 51.970 52.037 -0.000 0.000 0.798 101 A CB -0.057 18.943 19.000 -0.000 0.000 1.033 101 A HN 0.908 nan 8.150 nan 0.000 0.488 102 E N -0.584 119.615 120.200 -0.001 0.000 7.592 102 E HA -0.099 4.251 4.350 0.000 0.000 0.435 102 E C -0.844 175.755 176.600 -0.001 0.000 0.467 102 E CA 0.127 56.527 56.400 -0.001 0.000 0.881 102 E CB -0.227 29.472 29.700 -0.001 0.000 0.959 102 E HN 0.835 nan 8.360 nan 0.000 0.262 103 R N 1.700 122.199 120.500 -0.002 0.000 2.705 103 R HA 0.617 4.958 4.340 0.000 0.000 0.246 103 R C -0.145 176.153 176.300 -0.002 0.000 1.142 103 R CA -1.015 55.084 56.100 -0.002 0.000 1.114 103 R CB 0.691 30.989 30.300 -0.002 0.000 1.256 103 R HN 0.311 nan 8.270 nan 0.000 0.536 104 R N 0.932 121.431 120.500 -0.002 0.000 2.265 104 R HA 0.206 4.546 4.340 0.000 0.000 0.314 104 R C -0.325 175.974 176.300 -0.002 0.000 1.053 104 R CA -0.406 55.693 56.100 -0.002 0.000 0.931 104 R CB 0.639 30.938 30.300 -0.001 0.000 1.024 104 R HN 0.261 nan 8.270 nan 0.000 0.457 105 R N 2.218 122.717 120.500 -0.001 0.000 3.247 105 R HA 0.122 4.462 4.340 0.000 0.000 0.212 105 R C 0.668 176.967 176.300 -0.001 0.000 1.604 105 R CA 0.240 56.339 56.100 -0.001 0.000 1.279 105 R CB 0.221 30.520 30.300 -0.001 0.000 1.277 105 R HN 1.032 nan 8.270 nan 0.000 0.669 106 G N 1.041 109.840 108.800 -0.001 0.000 4.397 106 G HA2 -0.143 3.818 3.960 0.000 0.000 0.149 106 G HA3 -0.143 3.818 3.960 0.000 0.000 0.149 106 G C 0.209 175.109 174.900 -0.001 0.000 0.854 106 G CA 0.124 45.223 45.100 -0.001 0.000 0.842 106 G HN 0.570 nan 8.290 nan 0.000 0.432 107 D N -1.176 119.223 120.400 -0.002 0.000 2.489 107 D HA 0.221 4.861 4.640 0.000 0.000 0.343 107 D C 1.295 177.593 176.300 -0.003 0.000 1.295 107 D CA 0.853 54.852 54.000 -0.002 0.000 0.908 107 D CB -0.669 40.130 40.800 -0.002 0.000 1.382 107 D HN 1.305 nan 8.370 nan 0.000 0.468 108 G N 0.740 109.538 108.800 -0.003 0.000 2.338 108 G HA2 0.101 4.061 3.960 0.000 0.000 0.296 108 G HA3 0.101 4.061 3.960 0.000 0.000 0.296 108 G C 0.347 175.245 174.900 -0.003 0.000 1.040 108 G CA 0.243 45.342 45.100 -0.003 0.000 1.004 108 G HN 0.961 nan 8.290 nan 0.000 0.509 109 A N 1.011 123.829 122.820 -0.003 0.000 2.305 109 A HA 0.879 5.199 4.320 0.000 0.000 0.322 109 A C -1.273 176.310 177.584 -0.003 0.000 1.187 109 A CA -1.459 50.576 52.037 -0.003 0.000 0.825 109 A CB 1.404 20.402 19.000 -0.003 0.000 1.164 109 A HN 0.316 nan 8.150 nan 0.000 0.498 110 P HA 0.348 nan 4.420 nan 0.000 0.271 110 P C -0.962 176.337 177.300 -0.002 0.000 1.216 110 P CA 0.158 63.256 63.100 -0.003 0.000 0.776 110 P CB 0.910 32.608 31.700 -0.004 0.000 0.881 111 L N 1.968 123.190 121.223 -0.001 0.000 2.354 111 L HA 0.818 5.158 4.340 0.000 0.000 0.264 111 L C 0.252 177.122 176.870 -0.000 0.000 1.008 111 L CA -0.703 54.137 54.840 -0.000 0.000 0.819 111 L CB 2.126 44.184 42.059 -0.000 0.000 1.339 111 L HN 0.490 nan 8.230 nan 0.000 0.420 112 A N 2.133 124.953 122.820 0.001 0.000 2.525 112 A HA 0.932 5.252 4.320 0.000 0.000 0.291 112 A C -1.676 175.911 177.584 0.004 0.000 1.268 112 A CA -0.562 51.476 52.037 0.002 0.000 0.712 112 A CB 2.030 21.030 19.000 -0.000 0.000 1.320 112 A HN 0.686 nan 8.150 nan 0.000 0.456 113 L N -1.924 119.302 121.223 0.005 0.000 2.424 113 L HA 0.922 5.262 4.340 0.000 0.000 0.258 113 L C -1.809 175.068 176.870 0.011 0.000 0.995 113 L CA -0.971 53.875 54.840 0.009 0.000 0.821 113 L CB 1.947 44.012 42.059 0.010 0.000 1.383 113 L HN 0.411 nan 8.230 nan 0.000 0.410 114 V N 2.068 121.993 119.914 0.017 0.000 2.350 114 V HA 0.417 4.537 4.120 0.000 0.000 0.285 114 V C -0.152 175.958 176.094 0.026 0.000 1.014 114 V CA -0.189 62.121 62.300 0.017 0.000 0.831 114 V CB 1.412 33.245 31.823 0.017 0.000 1.000 114 V HN 0.876 nan 8.190 nan 0.000 0.433 115 E N 2.817 123.032 120.200 0.024 0.000 2.227 115 E HA 0.451 4.801 4.350 0.000 0.000 0.268 115 E C 0.384 177.006 176.600 0.037 0.000 0.990 115 E CA -0.604 55.818 56.400 0.037 0.000 0.856 115 E CB 1.748 31.471 29.700 0.038 0.000 1.159 115 E HN 0.606 nan 8.360 nan 0.000 0.401 116 L N 3.134 124.393 121.223 0.060 0.000 2.627 116 L HA 0.160 4.501 4.340 0.000 0.000 0.232 116 L C -0.766 176.170 176.870 0.110 0.000 1.150 116 L CA -0.024 54.855 54.840 0.066 0.000 0.917 116 L CB 0.150 42.270 42.059 0.101 0.000 1.104 116 L HN 0.423 nan 8.230 nan 0.000 0.445 117 V N -0.158 119.821 119.914 0.109 0.000 3.598 117 V HA -0.267 3.854 4.120 0.000 0.000 0.514 117 V C -0.226 176.023 176.094 0.258 0.000 0.682 117 V CA 1.042 63.436 62.300 0.156 0.000 2.068 117 V CB -0.292 31.611 31.823 0.133 0.000 2.488 117 V HN 0.718 nan 8.190 nan 0.000 0.512 118 E N 0.000 120.307 120.200 0.178 0.000 2.725 118 E HA 0.000 4.350 4.350 0.000 0.000 0.291 118 E CA 0.000 56.472 56.400 0.120 0.000 0.976 118 E CB 0.000 29.746 29.700 0.077 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440