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 3pyr_1_N 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 0.000 175.877 176.300 -0.706 0.000 0.893 2 R CA 0.000 55.924 56.100 -0.293 0.000 0.921 2 R CB 0.000 30.144 30.300 -0.260 0.000 0.687 3 H N 0.475 119.547 119.070 0.003 0.000 3.235 3 H HA -0.219 4.337 4.556 0.000 0.000 0.269 3 H C 0.480 175.811 175.328 0.004 0.000 1.077 3 H CA 1.340 57.390 56.048 0.004 0.000 1.194 3 H CB -1.194 28.571 29.762 0.005 0.000 1.292 3 H HN 0.352 nan 8.280 nan 0.000 0.326 4 L N 1.069 122.220 121.223 -0.121 0.000 2.675 4 L HA 0.145 4.485 4.340 0.000 0.000 0.239 4 L C 1.456 178.317 176.870 -0.015 0.000 1.151 4 L CA 0.843 55.648 54.840 -0.058 0.000 0.905 4 L CB -0.213 41.793 42.059 -0.088 0.000 1.057 4 L HN -0.042 nan 8.230 nan 0.000 0.435 5 K N -0.214 120.188 120.400 0.004 0.000 2.633 5 K HA 0.031 4.351 4.320 0.000 0.000 0.193 5 K C 0.653 177.263 176.600 0.017 0.000 1.033 5 K CA 0.610 56.904 56.287 0.012 0.000 0.980 5 K CB -0.594 31.921 32.500 0.024 0.000 0.800 5 K HN 0.626 nan 8.250 nan 0.000 0.493 6 S N -1.844 113.868 115.700 0.021 0.000 2.689 6 S HA 0.653 5.123 4.470 0.000 0.000 0.306 6 S C 0.375 174.985 174.600 0.015 0.000 1.104 6 S CA -0.945 57.269 58.200 0.023 0.000 0.973 6 S CB 1.555 64.777 63.200 0.038 0.000 1.121 6 S HN 0.084 nan 8.310 nan 0.000 0.523 7 G N 0.993 109.800 108.800 0.013 0.000 2.354 7 G HA2 0.458 4.418 3.960 0.000 0.000 0.266 7 G HA3 0.458 4.418 3.960 0.000 0.000 0.266 7 G C 0.214 175.120 174.900 0.011 0.000 1.242 7 G CA -0.000 45.104 45.100 0.007 0.000 0.923 7 G HN 1.292 nan 8.290 nan 0.000 0.476 8 R N 0.841 121.347 120.500 0.011 0.000 3.619 8 R HA -0.197 4.143 4.340 0.000 0.000 0.573 8 R C -0.665 175.652 176.300 0.028 0.000 0.241 8 R CA 1.110 57.221 56.100 0.019 0.000 1.771 8 R CB -0.606 29.705 30.300 0.019 0.000 0.954 8 R HN 0.795 nan 8.270 nan 0.000 0.588 9 K N 0.667 121.091 120.400 0.040 0.000 2.556 9 K HA 0.702 5.022 4.320 0.000 0.000 0.274 9 K C -1.803 174.834 176.600 0.061 0.000 0.966 9 K CA -0.838 55.473 56.287 0.040 0.000 0.865 9 K CB 1.884 34.397 32.500 0.023 0.000 1.444 9 K HN 0.519 nan 8.250 nan 0.000 0.433 10 L N 0.206 121.456 121.223 0.046 0.000 2.612 10 L HA 0.483 4.823 4.340 0.000 0.000 0.256 10 L C -0.445 176.413 176.870 -0.021 0.000 0.949 10 L CA -0.768 54.094 54.840 0.036 0.000 0.867 10 L CB 1.407 43.527 42.059 0.101 0.000 1.417 10 L HN 0.831 nan 8.230 nan 0.000 0.414 11 N N 0.935 119.585 118.700 -0.083 0.000 2.604 11 N HA 0.658 5.398 4.740 0.000 0.000 0.297 11 N C -0.331 175.058 175.510 -0.203 0.000 1.266 11 N CA -0.278 52.700 53.050 -0.120 0.000 0.961 11 N CB 1.396 39.805 38.487 -0.131 0.000 1.166 11 N HN 0.664 nan 8.380 nan 0.000 0.601 12 R N -1.655 118.704 120.500 -0.236 0.000 3.917 12 R HA -0.242 4.098 4.340 0.000 0.000 0.464 12 R C 0.172 176.365 176.300 -0.178 0.000 0.241 12 R CA 1.205 57.090 56.100 -0.357 0.000 1.459 12 R CB -1.236 28.606 30.300 -0.764 0.000 1.084 12 R HN 0.897 nan 8.270 nan 0.000 0.525 13 H N -0.929 118.132 119.070 -0.015 0.000 2.681 13 H HA 0.417 4.973 4.556 0.000 0.000 0.206 13 H C 1.376 176.728 175.328 0.040 0.000 1.531 13 H CA 0.061 56.124 56.048 0.026 0.000 1.575 13 H CB -0.305 29.487 29.762 0.049 0.000 1.559 13 H HN 0.605 nan 8.280 nan 0.000 0.804 14 S N -0.417 115.464 115.700 0.301 0.000 2.440 14 S HA -0.115 4.355 4.470 0.000 0.000 0.194 14 S C 2.265 176.982 174.600 0.195 0.000 0.952 14 S CA 0.458 58.771 58.200 0.188 0.000 0.898 14 S CB -1.133 62.160 63.200 0.155 0.000 0.875 14 S HN 0.733 nan 8.310 nan 0.000 0.581 15 S N 2.112 117.972 115.700 0.267 0.000 2.421 15 S HA -0.342 4.128 4.470 0.000 0.000 0.239 15 S C 1.886 176.576 174.600 0.149 0.000 1.054 15 S CA 1.821 60.138 58.200 0.195 0.000 1.035 15 S CB -1.329 61.986 63.200 0.191 0.000 0.840 15 S HN 0.686 nan 8.310 nan 0.000 0.475 16 H N 3.457 122.497 119.070 -0.049 0.000 2.260 16 H HA -0.015 4.542 4.556 0.000 0.000 0.304 16 H C 2.502 177.702 175.328 -0.214 0.000 1.059 16 H CA 2.293 58.186 56.048 -0.258 0.000 1.305 16 H CB -0.608 28.710 29.762 -0.741 0.000 1.388 16 H HN 0.667 nan 8.280 nan 0.000 0.496 17 R N 0.986 121.438 120.500 -0.079 0.000 2.117 17 R HA -0.102 4.238 4.340 0.000 0.000 0.243 17 R C 2.457 178.683 176.300 -0.122 0.000 1.143 17 R CA 1.784 57.760 56.100 -0.206 0.000 0.968 17 R CB -0.771 29.435 30.300 -0.156 0.000 0.863 17 R HN 0.318 nan 8.270 nan 0.000 0.444 18 L N 0.891 122.153 121.223 0.064 0.000 1.994 18 L HA -0.041 4.299 4.340 0.000 0.000 0.208 18 L C 2.376 179.275 176.870 0.048 0.000 1.071 18 L CA 2.378 57.302 54.840 0.141 0.000 0.745 18 L CB -1.277 40.861 42.059 0.133 0.000 0.892 18 L HN 0.436 nan 8.230 nan 0.000 0.431 19 A N -0.084 122.751 122.820 0.025 0.000 2.019 19 A HA -0.224 4.096 4.320 0.000 0.000 0.219 19 A C 2.181 179.735 177.584 -0.051 0.000 1.164 19 A CA 1.643 53.677 52.037 -0.004 0.000 0.644 19 A CB -0.690 18.302 19.000 -0.013 0.000 0.805 19 A HN 0.548 nan 8.150 nan 0.000 0.449 20 L N -1.316 119.852 121.223 -0.093 0.000 2.017 20 L HA -0.122 4.218 4.340 0.000 0.000 0.208 20 L C 2.263 178.965 176.870 -0.280 0.000 1.073 20 L CA 1.981 56.703 54.840 -0.196 0.000 0.745 20 L CB -0.979 40.883 42.059 -0.327 0.000 0.894 20 L HN 0.475 nan 8.230 nan 0.000 0.432 21 Y N -0.011 120.122 120.300 -0.278 0.000 2.128 21 Y HA -0.254 4.296 4.550 -0.000 0.000 0.284 21 Y C 2.761 178.321 175.900 -0.566 0.000 1.154 21 Y CA 1.727 59.501 58.100 -0.543 0.000 1.149 21 Y CB -0.315 37.592 38.460 -0.922 0.000 0.976 21 Y HN 0.152 nan 8.280 nan 0.000 0.505 22 R N 0.034 120.384 120.500 -0.249 0.000 2.083 22 R HA -0.194 4.146 4.340 0.000 0.000 0.237 22 R C 1.877 178.160 176.300 -0.028 0.000 1.137 22 R CA 1.678 57.729 56.100 -0.081 0.000 0.951 22 R CB -0.455 29.853 30.300 0.014 0.000 0.851 22 R HN 0.362 nan 8.270 nan 0.000 0.434 23 N N 0.637 119.311 118.700 -0.043 0.000 2.244 23 N HA -0.137 4.604 4.740 0.000 0.000 0.183 23 N C 1.788 177.293 175.510 -0.009 0.000 1.016 23 N CA 1.114 54.153 53.050 -0.019 0.000 0.866 23 N CB -0.090 38.381 38.487 -0.027 0.000 0.980 23 N HN 0.369 nan 8.380 nan 0.000 0.430 24 Q N 0.406 120.186 119.800 -0.034 0.000 2.046 24 Q HA 0.034 4.374 4.340 0.000 0.000 0.200 24 Q C 2.115 178.137 176.000 0.037 0.000 0.975 24 Q CA 1.302 57.102 55.803 -0.004 0.000 0.836 24 Q CB -0.221 28.502 28.738 -0.024 0.000 0.896 24 Q HN 0.352 nan 8.270 nan 0.000 0.428 25 A N 1.935 124.782 122.820 0.044 0.000 1.892 25 A HA -0.255 4.065 4.320 0.000 0.000 0.218 25 A C 2.044 179.678 177.584 0.083 0.000 1.188 25 A CA 1.770 53.873 52.037 0.110 0.000 0.631 25 A CB -0.465 18.668 19.000 0.222 0.000 0.822 25 A HN 0.218 nan 8.150 nan 0.000 0.447 26 K N -0.279 120.160 120.400 0.065 0.000 2.001 26 K HA -0.157 4.163 4.320 0.000 0.000 0.214 26 K C 2.437 179.059 176.600 0.037 0.000 1.050 26 K CA 1.830 58.144 56.287 0.045 0.000 0.934 26 K CB -0.367 32.155 32.500 0.036 0.000 0.718 26 K HN 0.460 nan 8.250 nan 0.000 0.443 27 S N 1.466 117.203 115.700 0.061 0.000 2.370 27 S HA -0.118 4.352 4.470 0.000 0.000 0.226 27 S C 1.744 176.422 174.600 0.131 0.000 1.033 27 S CA 0.876 59.148 58.200 0.119 0.000 1.011 27 S CB -0.255 63.036 63.200 0.151 0.000 0.852 27 S HN 0.269 nan 8.310 nan 0.000 0.457 28 L N 1.385 122.668 121.223 0.100 0.000 2.131 28 L HA 0.008 4.348 4.340 0.000 0.000 0.210 28 L C 1.604 178.516 176.870 0.070 0.000 1.092 28 L CA 1.678 56.576 54.840 0.097 0.000 0.759 28 L CB -0.644 41.466 42.059 0.084 0.000 0.903 28 L HN 0.363 nan 8.230 nan 0.000 0.435 29 L N -1.138 120.108 121.223 0.039 0.000 2.554 29 L HA -0.047 4.293 4.340 0.000 0.000 0.226 29 L C 1.944 178.796 176.870 -0.030 0.000 1.137 29 L CA 0.275 55.122 54.840 0.012 0.000 0.863 29 L CB -0.291 41.770 42.059 0.003 0.000 0.985 29 L HN 0.157 nan 8.230 nan 0.000 0.451 30 T N -2.500 112.003 114.554 -0.086 0.000 3.037 30 T HA 0.063 4.413 4.350 0.000 0.000 0.252 30 T C 1.437 175.900 174.700 -0.395 0.000 1.073 30 T CA 0.565 62.509 62.100 -0.261 0.000 1.091 30 T CB 0.153 68.792 68.868 -0.381 0.000 0.935 30 T HN 0.321 nan 8.240 nan 0.000 0.488 31 H N -1.012 118.076 119.070 0.030 0.000 3.205 31 H HA 0.321 4.877 4.556 0.000 0.000 0.252 31 H C 2.089 177.439 175.328 0.037 0.000 1.015 31 H CA 0.701 56.767 56.048 0.029 0.000 1.192 31 H CB 0.749 30.525 29.762 0.024 0.000 1.474 31 H HN 0.435 nan 8.280 nan 0.000 0.484 32 G N 1.571 110.455 108.800 0.139 0.000 2.435 32 G HA2 -0.335 3.625 3.960 0.000 0.000 0.245 32 G HA3 -0.335 3.625 3.960 0.000 0.000 0.245 32 G C 0.419 175.385 174.900 0.110 0.000 1.073 32 G CA 0.548 45.716 45.100 0.115 0.000 0.638 32 G HN 0.319 nan 8.290 nan 0.000 0.521 33 R N 0.151 120.719 120.500 0.114 0.000 2.435 33 R HA 0.704 5.044 4.340 0.000 0.000 0.308 33 R C -0.638 175.698 176.300 0.060 0.000 0.975 33 R CA -0.424 55.722 56.100 0.077 0.000 0.867 33 R CB 1.284 31.619 30.300 0.058 0.000 1.171 33 R HN 0.199 nan 8.270 nan 0.000 0.470 34 I N 2.193 122.793 120.570 0.050 0.000 2.498 34 I HA 0.347 4.517 4.170 0.000 0.000 0.290 34 I C 0.226 176.352 176.117 0.015 0.000 1.032 34 I CA -0.787 60.530 61.300 0.029 0.000 1.073 34 I CB 1.991 40.021 38.000 0.050 0.000 1.251 34 I HN 0.602 nan 8.210 nan 0.000 0.426 35 T N 1.636 116.187 114.554 -0.004 0.000 2.837 35 T HA 0.747 5.097 4.350 0.000 0.000 0.285 35 T C -0.057 174.638 174.700 -0.008 0.000 0.984 35 T CA -0.542 61.555 62.100 -0.005 0.000 1.049 35 T CB 2.194 71.055 68.868 -0.012 0.000 0.947 35 T HN 0.718 nan 8.240 nan 0.000 0.472 36 T N 0.852 115.404 114.554 -0.005 0.000 2.711 36 T HA 0.577 4.927 4.350 0.000 0.000 0.302 36 T C -0.392 174.302 174.700 -0.011 0.000 1.373 36 T CA -0.247 61.846 62.100 -0.011 0.000 1.000 36 T CB 1.225 70.087 68.868 -0.011 0.000 1.483 36 T HN 1.142 nan 8.240 nan 0.000 0.499 37 T N 0.799 115.342 114.554 -0.018 0.000 2.926 37 T HA 0.285 4.635 4.350 0.000 0.000 0.307 37 T C 1.748 176.442 174.700 -0.009 0.000 1.059 37 T CA 0.022 62.112 62.100 -0.017 0.000 1.122 37 T CB 0.497 69.348 68.868 -0.027 0.000 0.972 37 T HN 0.419 nan 8.240 nan 0.000 0.545 38 V N 4.166 124.076 119.914 -0.005 0.000 2.250 38 V HA -0.137 3.983 4.120 0.000 0.000 0.250 38 V C -0.301 175.797 176.094 0.006 0.000 1.060 38 V CA 2.117 64.418 62.300 0.002 0.000 1.030 38 V CB -1.798 30.026 31.823 0.001 0.000 0.643 38 V HN 0.774 nan 8.190 nan 0.000 0.445 39 P HA -0.148 nan 4.420 nan 0.000 0.213 39 P C 1.664 178.973 177.300 0.015 0.000 1.170 39 P CA 1.477 64.580 63.100 0.006 0.000 0.898 39 P CB -0.145 31.550 31.700 -0.008 0.000 0.787 40 K N -0.393 120.001 120.400 -0.010 0.000 2.127 40 K HA -0.198 4.122 4.320 0.000 0.000 0.208 40 K C 2.118 178.738 176.600 0.034 0.000 1.047 40 K CA 1.795 58.071 56.287 -0.018 0.000 0.927 40 K CB -0.810 31.654 32.500 -0.060 0.000 0.716 40 K HN 0.078 nan 8.250 nan 0.000 0.450 41 A N 1.987 124.824 122.820 0.029 0.000 1.845 41 A HA -0.207 4.113 4.320 0.000 0.000 0.215 41 A C 1.924 179.547 177.584 0.064 0.000 1.195 41 A CA 1.654 53.718 52.037 0.045 0.000 0.616 41 A CB -0.391 18.627 19.000 0.030 0.000 0.832 41 A HN 0.212 nan 8.150 nan 0.000 0.443 42 K N -0.646 119.786 120.400 0.053 0.000 2.160 42 K HA -0.213 4.107 4.320 0.000 0.000 0.206 42 K C 1.969 178.615 176.600 0.076 0.000 1.047 42 K CA 1.803 58.123 56.287 0.054 0.000 0.930 42 K CB -0.132 32.391 32.500 0.039 0.000 0.720 42 K HN 0.462 nan 8.250 nan 0.000 0.450 43 E N 0.736 121.006 120.200 0.116 0.000 2.051 43 E HA -0.055 4.295 4.350 0.000 0.000 0.189 43 E C 1.731 178.438 176.600 0.178 0.000 0.979 43 E CA 0.317 56.814 56.400 0.162 0.000 0.803 43 E CB -0.114 29.772 29.700 0.311 0.000 0.761 43 E HN 0.078 nan 8.360 nan 0.000 0.451 44 L N 1.327 122.694 121.223 0.239 0.000 2.127 44 L HA -0.189 4.151 4.340 0.000 0.000 0.211 44 L C 2.220 179.196 176.870 0.178 0.000 1.089 44 L CA 1.744 56.720 54.840 0.228 0.000 0.757 44 L CB -0.511 41.645 42.059 0.161 0.000 0.899 44 L HN 0.152 nan 8.230 nan 0.000 0.434 45 R N -0.068 120.506 120.500 0.123 0.000 2.122 45 R HA -0.196 4.144 4.340 0.000 0.000 0.236 45 R C 2.177 178.534 176.300 0.095 0.000 1.129 45 R CA 2.228 58.384 56.100 0.093 0.000 0.925 45 R CB -0.834 29.506 30.300 0.065 0.000 0.850 45 R HN 0.437 nan 8.270 nan 0.000 0.431 46 G N -0.454 108.393 108.800 0.079 0.000 2.448 46 G HA2 -0.279 3.681 3.960 0.000 0.000 0.219 46 G HA3 -0.279 3.681 3.960 0.000 0.000 0.219 46 G C 1.297 176.231 174.900 0.057 0.000 1.127 46 G CA 0.499 45.630 45.100 0.052 0.000 0.766 46 G HN 0.443 nan 8.290 nan 0.000 0.552 47 F N 0.923 120.833 119.950 -0.067 0.000 2.113 47 F HA -0.035 4.492 4.527 -0.000 0.000 0.297 47 F C 2.635 178.432 175.800 -0.005 0.000 1.103 47 F CA 1.231 59.179 58.000 -0.086 0.000 1.248 47 F CB -0.014 38.899 39.000 -0.145 0.000 0.999 47 F HN 0.001 nan 8.300 nan 0.000 0.475 48 V N 0.347 120.397 119.914 0.227 0.000 2.358 48 V HA -0.279 3.841 4.120 0.000 0.000 0.246 48 V C 1.872 177.946 176.094 -0.033 0.000 1.047 48 V CA 2.136 64.501 62.300 0.107 0.000 1.035 48 V CB -0.721 31.168 31.823 0.110 0.000 0.658 48 V HN 0.241 nan 8.190 nan 0.000 0.452 49 D N -0.708 119.697 120.400 0.009 0.000 2.190 49 D HA -0.228 4.412 4.640 0.000 0.000 0.200 49 D C 2.012 178.274 176.300 -0.064 0.000 0.992 49 D CA 1.801 55.815 54.000 0.023 0.000 0.854 49 D CB -0.311 40.575 40.800 0.143 0.000 0.936 49 D HN 0.711 nan 8.370 nan 0.000 0.462 50 H N -0.217 118.754 119.070 -0.165 0.000 2.395 50 H HA 0.077 4.633 4.556 -0.000 0.000 0.299 50 H C 1.973 177.167 175.328 -0.224 0.000 1.070 50 H CA 0.968 56.898 56.048 -0.197 0.000 1.356 50 H CB -0.153 29.448 29.762 -0.267 0.000 1.401 50 H HN 0.082 nan 8.280 nan 0.000 0.524 51 L N -0.170 120.915 121.223 -0.230 0.000 2.093 51 L HA -0.131 4.209 4.340 0.000 0.000 0.208 51 L C 1.962 178.618 176.870 -0.356 0.000 1.085 51 L CA 0.365 55.047 54.840 -0.264 0.000 0.755 51 L CB -0.239 41.723 42.059 -0.162 0.000 0.904 51 L HN 0.363 nan 8.230 nan 0.000 0.435 52 I N -0.573 119.752 120.570 -0.408 0.000 2.133 52 I HA -0.299 3.871 4.170 0.000 0.000 0.238 52 I C 2.595 178.325 176.117 -0.646 0.000 1.074 52 I CA 1.598 62.550 61.300 -0.579 0.000 1.342 52 I CB -1.583 35.928 38.000 -0.815 0.000 1.053 52 I HN 0.376 nan 8.210 nan 0.000 0.404 53 H N 1.125 119.708 119.070 -0.813 0.000 2.460 53 H HA -0.162 4.394 4.556 0.000 0.000 0.297 53 H C 2.245 177.361 175.328 -0.354 0.000 1.103 53 H CA 1.396 57.125 56.048 -0.531 0.000 1.292 53 H CB 0.054 29.656 29.762 -0.267 0.000 1.376 53 H HN 0.271 nan 8.280 nan 0.000 0.531 54 L N -0.014 121.018 121.223 -0.317 0.000 2.095 54 L HA -0.005 4.335 4.340 0.000 0.000 0.204 54 L C 2.702 179.438 176.870 -0.223 0.000 1.080 54 L CA 1.061 55.741 54.840 -0.268 0.000 0.759 54 L CB -0.418 41.418 42.059 -0.373 0.000 0.914 54 L HN 0.269 nan 8.230 nan 0.000 0.439 55 A N -0.419 122.159 122.820 -0.404 0.000 2.067 55 A HA -0.228 4.092 4.320 0.000 0.000 0.219 55 A C 2.144 179.536 177.584 -0.321 0.000 1.158 55 A CA 1.522 53.152 52.037 -0.679 0.000 0.661 55 A CB -0.351 18.017 19.000 -1.054 0.000 0.801 55 A HN 0.362 nan 8.150 nan 0.000 0.452 56 K N 0.227 120.446 120.400 -0.301 0.000 2.211 56 K HA -0.113 4.207 4.320 0.000 0.000 0.204 56 K C 1.630 178.163 176.600 -0.111 0.000 1.047 56 K CA 1.009 57.165 56.287 -0.217 0.000 0.935 56 K CB -0.179 32.111 32.500 -0.348 0.000 0.728 56 K HN 0.535 nan 8.250 nan 0.000 0.452 57 R N -2.079 118.372 120.500 -0.083 0.000 2.915 57 R HA 0.084 4.424 4.340 0.000 0.000 0.148 57 R C 1.006 177.387 176.300 0.135 0.000 0.743 57 R CA 1.226 57.335 56.100 0.015 0.000 1.502 57 R CB -0.133 30.186 30.300 0.031 0.000 0.627 57 R HN 0.331 nan 8.270 nan 0.000 0.563 58 G N -0.537 108.338 108.800 0.126 0.000 3.755 58 G HA2 -0.071 3.889 3.960 0.000 0.000 0.180 58 G HA3 -0.071 3.889 3.960 0.000 0.000 0.180 58 G C -0.891 173.959 174.900 -0.084 0.000 1.374 58 G CA 0.162 45.300 45.100 0.062 0.000 0.860 58 G HN 0.729 nan 8.290 nan 0.000 0.743 59 D N 2.271 122.657 120.400 -0.024 0.000 2.515 59 D HA -0.045 4.595 4.640 0.000 0.000 0.232 59 D C 2.096 178.352 176.300 -0.075 0.000 1.157 59 D CA 0.332 54.313 54.000 -0.032 0.000 0.871 59 D CB 0.774 41.588 40.800 0.024 0.000 1.200 59 D HN 0.570 nan 8.370 nan 0.000 0.466 60 L N -0.002 121.173 121.223 -0.080 0.000 2.261 60 L HA -0.203 4.137 4.340 0.000 0.000 0.216 60 L C 2.366 179.216 176.870 -0.033 0.000 1.114 60 L CA 1.145 55.921 54.840 -0.106 0.000 0.777 60 L CB -0.714 41.301 42.059 -0.073 0.000 0.910 60 L HN 0.543 nan 8.230 nan 0.000 0.440 61 H N 1.115 120.154 119.070 -0.053 0.000 2.321 61 H HA -0.165 4.391 4.556 -0.000 0.000 0.300 61 H C 2.138 177.469 175.328 0.004 0.000 1.087 61 H CA 1.924 57.961 56.048 -0.018 0.000 1.319 61 H CB 0.217 29.974 29.762 -0.008 0.000 1.379 61 H HN 0.536 nan 8.280 nan 0.000 0.501 62 A N 1.470 124.319 122.820 0.049 0.000 1.972 62 A HA -0.164 4.156 4.320 0.000 0.000 0.219 62 A C 2.617 180.269 177.584 0.114 0.000 1.169 62 A CA 1.408 53.482 52.037 0.061 0.000 0.635 62 A CB -0.665 18.428 19.000 0.155 0.000 0.810 62 A HN 0.481 nan 8.150 nan 0.000 0.446 63 R N -0.372 120.114 120.500 -0.022 0.000 2.070 63 R HA -0.114 4.226 4.340 0.000 0.000 0.232 63 R C 2.371 178.681 176.300 0.016 0.000 1.138 63 R CA 1.603 57.658 56.100 -0.075 0.000 0.936 63 R CB -0.318 29.720 30.300 -0.437 0.000 0.839 63 R HN 0.487 nan 8.270 nan 0.000 0.429 64 R N 0.271 120.733 120.500 -0.063 0.000 2.127 64 R HA -0.167 4.173 4.340 0.000 0.000 0.238 64 R C 2.318 178.577 176.300 -0.068 0.000 1.134 64 R CA 1.217 57.282 56.100 -0.058 0.000 0.975 64 R CB -0.425 29.831 30.300 -0.073 0.000 0.865 64 R HN 0.219 nan 8.270 nan 0.000 0.447 65 L N 0.387 121.534 121.223 -0.127 0.000 2.017 65 L HA -0.136 4.204 4.340 0.000 0.000 0.208 65 L C 2.048 178.907 176.870 -0.018 0.000 1.073 65 L CA 1.552 56.318 54.840 -0.123 0.000 0.745 65 L CB -0.237 41.711 42.059 -0.185 0.000 0.894 65 L HN -0.095 nan 8.230 nan 0.000 0.432 66 V N -0.561 119.371 119.914 0.030 0.000 2.913 66 V HA -0.202 3.918 4.120 0.000 0.000 0.260 66 V C 2.368 178.500 176.094 0.063 0.000 1.098 66 V CA 0.634 62.962 62.300 0.047 0.000 1.121 66 V CB -0.556 31.299 31.823 0.053 0.000 0.714 66 V HN 0.343 nan 8.190 nan 0.000 0.487 67 L N 0.045 121.303 121.223 0.058 0.000 2.275 67 L HA -0.075 4.265 4.340 0.000 0.000 0.215 67 L C 2.569 179.467 176.870 0.045 0.000 1.119 67 L CA 1.658 56.529 54.840 0.051 0.000 0.790 67 L CB -0.946 41.132 42.059 0.033 0.000 0.919 67 L HN 0.385 nan 8.230 nan 0.000 0.443 68 R N -0.382 120.142 120.500 0.041 0.000 2.066 68 R HA -0.146 4.194 4.340 0.000 0.000 0.232 68 R C 1.761 178.108 176.300 0.077 0.000 1.131 68 R CA 1.487 57.616 56.100 0.048 0.000 0.955 68 R CB -0.055 30.269 30.300 0.039 0.000 0.851 68 R HN 0.365 nan 8.270 nan 0.000 0.432 69 D N 0.569 121.032 120.400 0.105 0.000 2.107 69 D HA 0.004 4.644 4.640 0.000 0.000 0.204 69 D C 0.596 176.975 176.300 0.131 0.000 0.978 69 D CA 0.857 54.956 54.000 0.166 0.000 0.852 69 D CB -0.171 40.796 40.800 0.277 0.000 1.008 69 D HN 0.030 nan 8.370 nan 0.000 0.458 70 L N 1.450 122.741 121.223 0.112 0.000 2.319 70 L HA 0.212 4.553 4.340 0.000 0.000 0.280 70 L C 1.219 178.126 176.870 0.062 0.000 1.099 70 L CA -0.237 54.653 54.840 0.082 0.000 0.828 70 L CB 1.153 43.255 42.059 0.071 0.000 1.150 70 L HN -0.151 nan 8.230 nan 0.000 0.442 71 Q N 0.721 120.550 119.800 0.050 0.000 2.373 71 Q HA -0.000 4.340 4.340 0.000 0.000 0.210 71 Q C 0.114 176.134 176.000 0.033 0.000 0.913 71 Q CA 0.386 56.213 55.803 0.039 0.000 0.911 71 Q CB 0.305 29.063 28.738 0.032 0.000 1.040 71 Q HN 0.610 nan 8.270 nan 0.000 0.521 72 D N -0.361 120.058 120.400 0.031 0.000 2.358 72 D HA -0.018 4.622 4.640 0.000 0.000 0.258 72 D C 0.877 177.196 176.300 0.032 0.000 1.223 72 D CA 0.050 54.065 54.000 0.026 0.000 0.886 72 D CB 1.249 42.060 40.800 0.018 0.000 1.120 72 D HN -0.049 nan 8.370 nan 0.000 0.482 73 V N 5.063 124.995 119.914 0.029 0.000 2.407 73 V HA -0.235 3.885 4.120 0.000 0.000 0.248 73 V C 2.320 178.437 176.094 0.038 0.000 1.055 73 V CA 1.580 63.900 62.300 0.033 0.000 1.049 73 V CB -0.443 31.392 31.823 0.021 0.000 0.662 73 V HN 0.577 nan 8.190 nan 0.000 0.455 74 K N -0.298 120.118 120.400 0.027 0.000 2.097 74 K HA -0.072 4.248 4.320 0.000 0.000 0.205 74 K C 2.173 178.790 176.600 0.029 0.000 1.050 74 K CA 1.042 57.344 56.287 0.025 0.000 0.938 74 K CB -0.279 32.230 32.500 0.014 0.000 0.718 74 K HN 0.271 nan 8.250 nan 0.000 0.442 75 L N 1.210 122.448 121.223 0.024 0.000 2.056 75 L HA -0.116 4.224 4.340 0.000 0.000 0.207 75 L C 2.247 179.137 176.870 0.033 0.000 1.078 75 L CA 1.470 56.320 54.840 0.017 0.000 0.749 75 L CB -0.604 41.460 42.059 0.008 0.000 0.901 75 L HN 0.046 nan 8.230 nan 0.000 0.433 76 V N 0.239 120.190 119.914 0.062 0.000 2.515 76 V HA -0.259 3.861 4.120 0.000 0.000 0.250 76 V C 2.803 179.017 176.094 0.199 0.000 1.058 76 V CA 1.938 64.306 62.300 0.113 0.000 1.064 76 V CB -0.433 31.484 31.823 0.157 0.000 0.675 76 V HN 0.550 nan 8.190 nan 0.000 0.461 77 R N 0.363 120.948 120.500 0.142 0.000 2.083 77 R HA -0.253 4.087 4.340 0.000 0.000 0.237 77 R C 2.504 178.876 176.300 0.120 0.000 1.137 77 R CA 2.409 58.589 56.100 0.134 0.000 0.951 77 R CB -0.486 29.855 30.300 0.068 0.000 0.851 77 R HN 0.605 nan 8.270 nan 0.000 0.434 78 K N 0.453 120.894 120.400 0.069 0.000 2.147 78 K HA -0.139 4.181 4.320 0.000 0.000 0.205 78 K C 2.101 178.717 176.600 0.027 0.000 1.049 78 K CA 1.163 57.475 56.287 0.041 0.000 0.936 78 K CB -0.103 32.407 32.500 0.017 0.000 0.722 78 K HN 0.298 nan 8.250 nan 0.000 0.446 79 L N 0.103 121.327 121.223 0.002 0.000 2.005 79 L HA -0.117 4.223 4.340 0.000 0.000 0.207 79 L C 1.810 178.586 176.870 -0.156 0.000 1.072 79 L CA 1.324 56.095 54.840 -0.115 0.000 0.744 79 L CB -0.186 41.734 42.059 -0.233 0.000 0.895 79 L HN 0.173 nan 8.230 nan 0.000 0.433 80 F N -0.014 119.927 119.950 -0.016 0.000 2.604 80 F HA -0.146 4.381 4.527 0.000 0.000 0.298 80 F C 1.896 177.690 175.800 -0.010 0.000 1.131 80 F CA 0.647 58.636 58.000 -0.020 0.000 1.457 80 F CB -0.163 38.823 39.000 -0.024 0.000 1.095 80 F HN 0.221 nan 8.300 nan 0.000 0.574 81 D N -0.907 119.573 120.400 0.134 0.000 2.735 81 D HA -0.056 4.584 4.640 0.000 0.000 0.267 81 D C 2.056 178.384 176.300 0.047 0.000 1.081 81 D CA 0.737 54.787 54.000 0.084 0.000 0.980 81 D CB -0.391 40.449 40.800 0.067 0.000 1.129 81 D HN 0.251 nan 8.370 nan 0.000 0.459 82 E N 0.358 120.578 120.200 0.033 0.000 2.099 82 E HA -0.039 4.311 4.350 0.000 0.000 0.191 82 E C 2.135 178.749 176.600 0.023 0.000 0.962 82 E CA 0.132 56.544 56.400 0.020 0.000 0.826 82 E CB 0.267 29.976 29.700 0.015 0.000 0.788 82 E HN -0.057 nan 8.360 nan 0.000 0.461 83 I N 2.016 122.606 120.570 0.034 0.000 2.099 83 I HA -0.230 3.940 4.170 0.000 0.000 0.239 83 I C 2.716 178.921 176.117 0.146 0.000 1.066 83 I CA 1.505 62.859 61.300 0.091 0.000 1.324 83 I CB -1.693 36.333 38.000 0.043 0.000 1.037 83 I HN 0.172 nan 8.210 nan 0.000 0.401 84 A N 1.668 124.505 122.820 0.030 0.000 1.865 84 A HA -0.136 4.184 4.320 0.000 0.000 0.217 84 A C 0.306 177.938 177.584 0.080 0.000 1.191 84 A CA 1.893 53.938 52.037 0.014 0.000 0.623 84 A CB -2.112 16.826 19.000 -0.105 0.000 0.826 84 A HN 0.293 nan 8.150 nan 0.000 0.444 85 P HA -0.173 nan 4.420 nan 0.000 0.215 85 P C 1.327 178.627 177.300 0.000 0.000 1.157 85 P CA 1.490 64.606 63.100 0.027 0.000 0.874 85 P CB -0.202 31.506 31.700 0.015 0.000 0.790 86 R N -1.752 118.713 120.500 -0.058 0.000 2.154 86 R HA -0.171 4.169 4.340 0.000 0.000 0.248 86 R C 1.234 177.348 176.300 -0.310 0.000 1.155 86 R CA 1.352 57.317 56.100 -0.224 0.000 0.979 86 R CB -0.772 29.306 30.300 -0.369 0.000 0.869 86 R HN 0.350 nan 8.270 nan 0.000 0.452 87 Y N -0.192 120.147 120.300 0.066 0.000 2.625 87 Y HA 0.198 4.748 4.550 0.000 0.000 0.285 87 Y C 0.443 176.424 175.900 0.136 0.000 1.168 87 Y CA -0.793 57.391 58.100 0.139 0.000 1.250 87 Y CB 0.009 38.645 38.460 0.293 0.000 1.130 87 Y HN -0.178 nan 8.280 nan 0.000 0.526 88 R N 1.466 122.054 120.500 0.147 0.000 2.640 88 R HA -0.010 4.330 4.340 0.000 0.000 0.270 88 R C 0.330 176.687 176.300 0.095 0.000 1.024 88 R CA 0.878 57.039 56.100 0.103 0.000 1.085 88 R CB -0.145 30.183 30.300 0.047 0.000 0.963 88 R HN 0.392 nan 8.270 nan 0.000 0.426 89 D N 0.713 121.165 120.400 0.087 0.000 2.705 89 D HA -0.250 4.390 4.640 0.000 0.000 0.187 89 D C -0.235 176.099 176.300 0.056 0.000 1.015 89 D CA 1.602 55.638 54.000 0.061 0.000 1.030 89 D CB -0.660 40.161 40.800 0.036 0.000 1.100 89 D HN 0.662 nan 8.370 nan 0.000 0.439 90 R N 1.447 121.996 120.500 0.082 0.000 3.657 90 R HA 0.171 4.511 4.340 0.000 0.000 0.220 90 R C -0.303 175.921 176.300 -0.127 0.000 1.548 90 R CA -0.124 55.975 56.100 -0.002 0.000 1.465 90 R CB -0.061 30.261 30.300 0.036 0.000 1.330 90 R HN 0.155 nan 8.270 nan 0.000 0.707 91 Q N 1.786 121.560 119.800 -0.043 0.000 2.244 91 Q HA 0.197 4.537 4.340 0.000 0.000 0.278 91 Q C 0.532 176.418 176.000 -0.189 0.000 1.093 91 Q CA 0.826 56.629 55.803 -0.000 0.000 0.916 91 Q CB 0.955 29.732 28.738 0.065 0.000 1.159 91 Q HN 0.785 nan 8.270 nan 0.000 0.384 92 G N 1.583 110.173 108.800 -0.350 0.000 2.787 92 G HA2 0.032 3.992 3.960 0.000 0.000 0.685 92 G HA3 0.032 3.992 3.960 0.000 0.000 0.685 92 G C 0.419 174.944 174.900 -0.626 0.000 1.437 92 G CA -0.289 44.594 45.100 -0.361 0.000 0.872 92 G HN 1.388 nan 8.290 nan 0.000 0.566 93 G N -0.979 107.632 108.800 -0.316 0.000 2.338 93 G HA2 -0.122 3.838 3.960 0.000 0.000 0.296 93 G HA3 -0.122 3.838 3.960 0.000 0.000 0.296 93 G C 0.603 175.347 174.900 -0.259 0.000 1.040 93 G CA 1.256 46.232 45.100 -0.206 0.000 1.004 93 G HN 1.739 nan 8.290 nan 0.000 0.509 94 Y N -0.538 119.699 120.300 -0.106 0.000 2.578 94 Y HA 0.377 4.927 4.550 0.000 0.000 0.297 94 Y C 1.827 177.573 175.900 -0.257 0.000 1.176 94 Y CA 1.021 58.942 58.100 -0.298 0.000 1.315 94 Y CB 0.521 38.674 38.460 -0.511 0.000 1.031 94 Y HN 0.361 nan 8.280 nan 0.000 0.524 95 T N 0.003 114.565 114.554 0.013 0.000 2.883 95 T HA 0.532 4.882 4.350 0.000 0.000 0.301 95 T C -1.477 173.246 174.700 0.038 0.000 1.158 95 T CA -0.892 61.226 62.100 0.031 0.000 1.007 95 T CB 1.736 70.624 68.868 0.033 0.000 1.186 95 T HN 0.129 nan 8.240 nan 0.000 0.499 96 R N 1.664 122.192 120.500 0.048 0.000 2.807 96 R HA 0.819 5.159 4.340 0.000 0.000 0.276 96 R C -1.536 174.787 176.300 0.038 0.000 0.979 96 R CA -0.724 55.400 56.100 0.040 0.000 0.928 96 R CB 1.606 31.932 30.300 0.045 0.000 1.191 96 R HN 0.517 nan 8.270 nan 0.000 0.471 97 V N 1.384 121.316 119.914 0.031 0.000 2.588 97 V HA 0.615 4.735 4.120 0.000 0.000 0.304 97 V C -0.869 175.238 176.094 0.022 0.000 1.042 97 V CA -0.912 61.405 62.300 0.028 0.000 0.877 97 V CB 1.704 33.544 31.823 0.028 0.000 0.996 97 V HN 0.623 nan 8.190 nan 0.000 0.425 98 L N 4.103 125.338 121.223 0.020 0.000 2.406 98 L HA 0.556 4.896 4.340 0.000 0.000 0.272 98 L C -0.019 176.858 176.870 0.012 0.000 0.980 98 L CA -0.817 54.032 54.840 0.016 0.000 0.831 98 L CB 2.326 44.395 42.059 0.017 0.000 1.253 98 L HN 0.621 nan 8.230 nan 0.000 0.406 99 K N 4.250 124.655 120.400 0.009 0.000 2.412 99 K HA 0.259 4.579 4.320 0.000 0.000 0.284 99 K C -0.464 176.139 176.600 0.005 0.000 1.046 99 K CA -0.323 55.968 56.287 0.006 0.000 0.999 99 K CB 1.029 33.532 32.500 0.005 0.000 0.941 99 K HN 0.372 nan 8.250 nan 0.000 0.474 100 L N 1.744 122.969 121.223 0.003 0.000 2.399 100 L HA 0.147 4.487 4.340 0.000 0.000 0.266 100 L C 1.403 178.273 176.870 -0.000 0.000 1.114 100 L CA 0.236 55.077 54.840 0.001 0.000 0.804 100 L CB 1.260 43.319 42.059 -0.000 0.000 1.146 100 L HN 0.724 nan 8.230 nan 0.000 0.451 101 A N 2.047 124.866 122.820 -0.000 0.000 2.178 101 A HA 0.052 4.372 4.320 0.000 0.000 0.211 101 A C 0.884 178.467 177.584 -0.003 0.000 1.157 101 A CA 0.064 52.100 52.037 -0.001 0.000 0.780 101 A CB -0.070 18.930 19.000 -0.001 0.000 0.828 101 A HN 0.781 nan 8.150 nan 0.000 0.476 102 E N 0.182 120.381 120.200 -0.003 0.000 2.390 102 E HA 0.295 4.645 4.350 0.000 0.000 0.261 102 E C -0.385 176.212 176.600 -0.005 0.000 1.076 102 E CA -0.027 56.370 56.400 -0.005 0.000 0.905 102 E CB 0.481 30.178 29.700 -0.005 0.000 0.984 102 E HN 0.290 nan 8.360 nan 0.000 0.427 103 R N 2.123 122.619 120.500 -0.006 0.000 2.513 103 R HA 0.271 4.611 4.340 0.000 0.000 0.301 103 R C -0.650 175.645 176.300 -0.008 0.000 0.968 103 R CA -0.920 55.175 56.100 -0.007 0.000 0.872 103 R CB 1.721 32.017 30.300 -0.007 0.000 1.177 103 R HN 0.356 nan 8.270 nan 0.000 0.444 104 R N 2.205 122.699 120.500 -0.010 0.000 2.502 104 R HA -0.024 4.316 4.340 0.000 0.000 0.292 104 R C 0.232 176.526 176.300 -0.009 0.000 0.998 104 R CA 0.335 56.429 56.100 -0.011 0.000 1.056 104 R CB 0.347 30.639 30.300 -0.013 0.000 0.939 104 R HN 0.408 nan 8.270 nan 0.000 0.411 105 R N 2.690 123.184 120.500 -0.009 0.000 2.643 105 R HA 0.108 4.448 4.340 0.000 0.000 0.270 105 R C 0.691 176.986 176.300 -0.008 0.000 1.061 105 R CA 1.253 57.348 56.100 -0.008 0.000 1.107 105 R CB 0.455 30.750 30.300 -0.007 0.000 0.999 105 R HN 0.870 nan 8.270 nan 0.000 0.460 106 G N 3.139 111.934 108.800 -0.008 0.000 2.729 106 G HA2 -0.354 3.606 3.960 0.000 0.000 0.216 106 G HA3 -0.354 3.606 3.960 0.000 0.000 0.216 106 G C 0.405 175.300 174.900 -0.008 0.000 1.252 106 G CA 0.519 45.614 45.100 -0.008 0.000 0.751 106 G HN 0.767 nan 8.290 nan 0.000 0.527 107 D N 0.806 121.200 120.400 -0.010 0.000 2.407 107 D HA 0.401 5.041 4.640 0.000 0.000 0.208 107 D C 1.828 178.121 176.300 -0.011 0.000 1.083 107 D CA 1.158 55.151 54.000 -0.011 0.000 0.844 107 D CB -0.448 40.344 40.800 -0.014 0.000 0.967 107 D HN 1.827 nan 8.370 nan 0.000 0.506 108 G N 0.381 109.175 108.800 -0.010 0.000 2.187 108 G HA2 -0.212 3.748 3.960 0.000 0.000 0.261 108 G HA3 -0.212 3.748 3.960 0.000 0.000 0.261 108 G C 0.585 175.479 174.900 -0.010 0.000 1.000 108 G CA 0.328 45.423 45.100 -0.009 0.000 0.718 108 G HN 0.867 nan 8.290 nan 0.000 0.519 109 A N 0.339 123.152 122.820 -0.012 0.000 2.477 109 A HA 0.592 4.912 4.320 0.000 0.000 0.246 109 A C -1.516 176.061 177.584 -0.012 0.000 1.078 109 A CA -0.602 51.427 52.037 -0.014 0.000 0.770 109 A CB 0.363 19.353 19.000 -0.018 0.000 1.011 109 A HN 0.205 nan 8.150 nan 0.000 0.494 110 P HA 0.346 nan 4.420 nan 0.000 0.276 110 P C -0.675 176.620 177.300 -0.008 0.000 1.243 110 P CA 0.109 63.205 63.100 -0.008 0.000 0.768 110 P CB 0.565 32.261 31.700 -0.007 0.000 0.856 111 L N 2.402 123.621 121.223 -0.007 0.000 2.387 111 L HA 0.848 5.189 4.340 0.000 0.000 0.266 111 L C 0.621 177.490 176.870 -0.002 0.000 1.059 111 L CA -0.602 54.235 54.840 -0.007 0.000 0.801 111 L CB 1.292 43.346 42.059 -0.008 0.000 1.223 111 L HN 0.393 nan 8.230 nan 0.000 0.456 112 A N 1.295 124.115 122.820 -0.000 0.000 2.568 112 A HA 0.825 5.145 4.320 0.000 0.000 0.291 112 A C -2.030 175.558 177.584 0.008 0.000 1.159 112 A CA -0.449 51.590 52.037 0.005 0.000 0.679 112 A CB 1.748 20.752 19.000 0.007 0.000 1.285 112 A HN 0.434 nan 8.150 nan 0.000 0.428 113 L N 0.289 121.520 121.223 0.013 0.000 2.409 113 L HA 0.699 5.039 4.340 0.000 0.000 0.272 113 L C -1.396 175.491 176.870 0.027 0.000 0.980 113 L CA -0.432 54.419 54.840 0.018 0.000 0.826 113 L CB 1.868 43.937 42.059 0.017 0.000 1.268 113 L HN 0.431 nan 8.230 nan 0.000 0.407 114 V N 4.932 124.866 119.914 0.034 0.000 2.304 114 V HA 0.426 4.546 4.120 0.000 0.000 0.269 114 V C -0.004 176.122 176.094 0.053 0.000 1.036 114 V CA -0.482 61.845 62.300 0.045 0.000 0.840 114 V CB 0.993 32.846 31.823 0.050 0.000 1.036 114 V HN 0.802 nan 8.190 nan 0.000 0.466 115 E N 4.455 124.688 120.200 0.056 0.000 2.151 115 E HA 0.443 4.793 4.350 0.000 0.000 0.275 115 E C -0.748 175.905 176.600 0.087 0.000 0.936 115 E CA -0.789 55.652 56.400 0.069 0.000 0.777 115 E CB 1.457 31.194 29.700 0.061 0.000 1.108 115 E HN 0.597 nan 8.360 nan 0.000 0.401 116 L N 5.196 126.486 121.223 0.112 0.000 2.530 116 L HA 0.080 4.420 4.340 0.000 0.000 0.273 116 L C 0.454 177.472 176.870 0.247 0.000 1.141 116 L CA -0.182 54.759 54.840 0.169 0.000 0.905 116 L CB 0.711 42.897 42.059 0.210 0.000 1.202 116 L HN 0.445 nan 8.230 nan 0.000 0.473 117 V N 4.858 124.928 119.914 0.261 0.000 2.788 117 V HA 0.041 4.161 4.120 0.000 0.000 0.307 117 V C 0.125 176.367 176.094 0.246 0.000 1.069 117 V CA 0.537 62.978 62.300 0.236 0.000 1.173 117 V CB 1.463 33.404 31.823 0.197 0.000 0.925 117 V HN 0.951 nan 8.190 nan 0.000 0.492 118 E N 0.000 120.263 120.200 0.105 0.000 2.725 118 E HA 0.000 4.350 4.350 0.000 0.000 0.291 118 E CA 0.000 56.411 56.400 0.018 0.000 0.976 118 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440