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 2wro_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 0.000 176.234 176.300 -0.109 0.000 0.893 2 R CA 0.000 56.063 56.100 -0.062 0.000 0.921 2 R CB 0.000 30.287 30.300 -0.022 0.000 0.687 3 H N 0.903 119.972 119.070 -0.001 0.000 4.661 3 H HA 0.302 4.859 4.556 0.001 0.000 0.141 3 H C 0.178 175.505 175.328 -0.002 0.000 1.436 3 H CA 0.110 56.158 56.048 -0.001 0.000 1.052 3 H CB 0.112 29.874 29.762 -0.000 0.000 1.383 3 H HN 0.444 nan 8.280 nan 0.000 0.422 4 L N 2.393 123.724 121.223 0.179 0.000 4.551 4 L HA -0.223 4.118 4.340 0.001 0.000 0.513 4 L C 0.519 177.423 176.870 0.057 0.000 0.980 4 L CA 0.600 55.487 54.840 0.077 0.000 0.667 4 L CB -0.583 41.505 42.059 0.049 0.000 1.653 4 L HN 0.256 nan 8.230 nan 0.000 0.737 5 K N -0.529 119.909 120.400 0.063 0.000 2.374 5 K HA 0.351 4.672 4.320 0.001 0.000 0.196 5 K C 0.411 177.028 176.600 0.029 0.000 1.023 5 K CA 0.711 57.021 56.287 0.037 0.000 1.103 5 K CB 0.364 32.884 32.500 0.033 0.000 0.848 5 K HN 0.574 nan 8.250 nan 0.000 0.528 6 S N -1.579 114.140 115.700 0.032 0.000 2.550 6 S HA 0.662 5.133 4.470 0.001 0.000 0.270 6 S C 0.288 174.895 174.600 0.011 0.000 1.145 6 S CA -0.553 57.657 58.200 0.018 0.000 0.852 6 S CB 0.980 64.191 63.200 0.017 0.000 1.119 6 S HN 0.174 nan 8.310 nan 0.000 0.465 7 G N 1.351 110.154 108.800 0.004 0.000 2.447 7 G HA2 0.517 4.477 3.960 0.001 0.000 0.269 7 G HA3 0.517 4.477 3.960 0.001 0.000 0.269 7 G C -0.867 174.029 174.900 -0.006 0.000 1.455 7 G CA -0.230 44.870 45.100 0.000 0.000 1.061 7 G HN 1.128 nan 8.290 nan 0.000 0.545 8 R N -1.198 119.300 120.500 -0.003 0.000 2.093 8 R HA -0.091 4.250 4.340 0.001 0.000 0.372 8 R C 0.074 176.364 176.300 -0.016 0.000 1.105 8 R CA 0.633 56.729 56.100 -0.007 0.000 0.794 8 R CB -1.778 28.507 30.300 -0.024 0.000 2.512 8 R HN 0.945 nan 8.270 nan 0.000 0.483 9 K N 2.822 123.222 120.400 0.001 0.000 2.258 9 K HA 0.567 4.888 4.320 0.001 0.000 0.264 9 K C 0.165 176.757 176.600 -0.014 0.000 1.007 9 K CA -0.414 55.868 56.287 -0.009 0.000 0.941 9 K CB 1.329 33.828 32.500 -0.002 0.000 0.966 9 K HN 0.331 nan 8.250 nan 0.000 0.480 10 L N 0.116 121.318 121.223 -0.034 0.000 2.192 10 L HA 0.573 4.914 4.340 0.001 0.000 0.250 10 L C -0.138 176.708 176.870 -0.040 0.000 1.114 10 L CA -1.371 53.444 54.840 -0.042 0.000 1.065 10 L CB 1.499 43.521 42.059 -0.061 0.000 1.609 10 L HN 0.939 nan 8.230 nan 0.000 0.495 11 N N -0.397 118.278 118.700 -0.042 0.000 6.156 11 N HA -0.021 4.720 4.740 0.001 0.000 0.225 11 N C -1.164 174.320 175.510 -0.043 0.000 1.152 11 N CA -0.158 52.874 53.050 -0.031 0.000 1.075 11 N CB 0.653 39.121 38.487 -0.031 0.000 1.662 11 N HN 0.737 nan 8.380 nan 0.000 0.548 12 R N -1.236 119.263 120.500 -0.000 0.000 3.995 12 R HA -0.293 4.048 4.340 0.001 0.000 0.396 12 R C -0.402 175.956 176.300 0.096 0.000 0.241 12 R CA 1.618 57.743 56.100 0.042 0.000 1.272 12 R CB -1.544 28.639 30.300 -0.196 0.000 1.078 12 R HN 0.949 nan 8.270 nan 0.000 0.526 13 H N -1.126 118.015 119.070 0.118 0.000 2.995 13 H HA 0.608 5.165 4.556 0.001 0.000 0.305 13 H C 0.778 176.116 175.328 0.017 0.000 1.510 13 H CA -0.010 56.079 56.048 0.068 0.000 1.376 13 H CB 0.995 30.814 29.762 0.095 0.000 1.918 13 H HN 0.453 nan 8.280 nan 0.000 0.709 14 S N -0.395 115.641 115.700 0.560 0.000 2.396 14 S HA -0.183 4.287 4.470 0.001 0.000 0.204 14 S C 2.154 176.873 174.600 0.198 0.000 1.060 14 S CA 2.110 60.471 58.200 0.268 0.000 1.098 14 S CB -1.123 62.165 63.200 0.147 0.000 1.022 14 S HN 0.838 nan 8.310 nan 0.000 0.413 15 S N 0.671 116.573 115.700 0.338 0.000 2.407 15 S HA -0.286 4.185 4.470 0.001 0.000 0.235 15 S C 1.825 176.489 174.600 0.106 0.000 1.036 15 S CA 2.124 60.457 58.200 0.222 0.000 1.013 15 S CB -1.175 62.178 63.200 0.256 0.000 0.820 15 S HN 0.867 nan 8.310 nan 0.000 0.476 16 H N 1.472 120.380 119.070 -0.270 0.000 2.529 16 H HA 0.268 4.825 4.556 0.001 0.000 0.277 16 H C 2.182 177.342 175.328 -0.280 0.000 0.999 16 H CA 1.301 57.073 56.048 -0.459 0.000 1.256 16 H CB -0.212 28.936 29.762 -1.024 0.000 1.402 16 H HN 0.427 nan 8.280 nan 0.000 0.566 17 R N 0.303 120.562 120.500 -0.401 0.000 2.052 17 R HA -0.041 4.300 4.340 0.001 0.000 0.224 17 R C 2.282 178.495 176.300 -0.145 0.000 1.149 17 R CA 0.884 56.809 56.100 -0.291 0.000 0.962 17 R CB -0.402 29.780 30.300 -0.196 0.000 0.856 17 R HN 0.407 nan 8.270 nan 0.000 0.433 18 L N 1.247 122.346 121.223 -0.207 0.000 2.021 18 L HA -0.181 4.160 4.340 0.001 0.000 0.215 18 L C 2.001 178.799 176.870 -0.119 0.000 1.074 18 L CA 2.666 57.338 54.840 -0.280 0.000 0.760 18 L CB -1.354 40.606 42.059 -0.165 0.000 0.889 18 L HN 0.296 nan 8.230 nan 0.000 0.433 19 A N -0.190 122.617 122.820 -0.023 0.000 2.121 19 A HA -0.147 4.173 4.320 0.001 0.000 0.218 19 A C 2.110 179.721 177.584 0.045 0.000 1.154 19 A CA 1.165 53.221 52.037 0.033 0.000 0.679 19 A CB -0.720 18.312 19.000 0.053 0.000 0.795 19 A HN 0.574 nan 8.150 nan 0.000 0.458 20 L N -1.830 119.418 121.223 0.041 0.000 2.549 20 L HA -0.030 4.310 4.340 0.001 0.000 0.229 20 L C 1.543 178.321 176.870 -0.152 0.000 1.158 20 L CA 1.556 56.369 54.840 -0.045 0.000 0.842 20 L CB -0.676 41.309 42.059 -0.124 0.000 0.952 20 L HN 0.424 nan 8.230 nan 0.000 0.452 21 Y N -0.749 119.382 120.300 -0.282 0.000 2.422 21 Y HA 0.192 4.742 4.550 0.001 0.000 0.291 21 Y C 2.472 178.352 175.900 -0.034 0.000 1.144 21 Y CA 0.569 58.420 58.100 -0.414 0.000 1.208 21 Y CB -0.374 37.255 38.460 -1.384 0.000 1.195 21 Y HN 0.020 nan 8.280 nan 0.000 0.535 22 R N 0.337 120.949 120.500 0.187 0.000 2.237 22 R HA -0.084 4.257 4.340 0.001 0.000 0.219 22 R C 1.488 177.868 176.300 0.132 0.000 1.080 22 R CA 1.198 57.456 56.100 0.262 0.000 0.995 22 R CB -0.385 30.038 30.300 0.203 0.000 0.875 22 R HN 0.512 nan 8.270 nan 0.000 0.462 23 N N 0.191 118.935 118.700 0.072 0.000 2.290 23 N HA -0.078 4.663 4.740 0.001 0.000 0.179 23 N C 1.624 177.144 175.510 0.016 0.000 1.016 23 N CA 0.513 53.583 53.050 0.034 0.000 0.871 23 N CB 0.260 38.759 38.487 0.019 0.000 0.987 23 N HN 0.291 nan 8.380 nan 0.000 0.431 24 Q N 0.761 120.561 119.800 -0.001 0.000 2.036 24 Q HA 0.094 4.434 4.340 0.001 0.000 0.195 24 Q C 2.240 178.255 176.000 0.025 0.000 0.971 24 Q CA 0.815 56.609 55.803 -0.016 0.000 0.826 24 Q CB -0.161 28.527 28.738 -0.083 0.000 0.896 24 Q HN 0.264 nan 8.270 nan 0.000 0.449 25 A N 1.744 124.622 122.820 0.096 0.000 2.054 25 A HA -0.276 4.045 4.320 0.001 0.000 0.223 25 A C 1.949 179.559 177.584 0.043 0.000 1.169 25 A CA 1.747 53.858 52.037 0.123 0.000 0.655 25 A CB -0.354 18.815 19.000 0.283 0.000 0.812 25 A HN 0.185 nan 8.150 nan 0.000 0.462 26 K N -1.047 119.374 120.400 0.036 0.000 1.991 26 K HA -0.014 4.307 4.320 0.001 0.000 0.208 26 K C 2.430 178.982 176.600 -0.081 0.000 1.038 26 K CA 1.097 57.371 56.287 -0.021 0.000 0.943 26 K CB -0.318 32.181 32.500 -0.002 0.000 0.736 26 K HN 0.374 nan 8.250 nan 0.000 0.440 27 S N 1.648 117.313 115.700 -0.057 0.000 2.400 27 S HA -0.191 4.279 4.470 0.001 0.000 0.234 27 S C 1.771 176.303 174.600 -0.114 0.000 1.049 27 S CA 1.345 59.500 58.200 -0.076 0.000 1.039 27 S CB -0.236 62.976 63.200 0.020 0.000 0.856 27 S HN 0.262 nan 8.310 nan 0.000 0.465 28 L N 0.505 121.699 121.223 -0.049 0.000 2.004 28 L HA 0.210 4.550 4.340 0.001 0.000 0.205 28 L C 0.587 177.422 176.870 -0.058 0.000 1.089 28 L CA 0.730 55.560 54.840 -0.017 0.000 0.756 28 L CB -0.241 41.825 42.059 0.012 0.000 0.900 28 L HN 0.170 nan 8.230 nan 0.000 0.440 29 L N 1.135 122.328 121.223 -0.050 0.000 2.737 29 L HA -0.058 4.283 4.340 0.001 0.000 0.288 29 L C 0.611 177.412 176.870 -0.115 0.000 1.185 29 L CA 1.615 56.422 54.840 -0.056 0.000 1.127 29 L CB -0.336 41.691 42.059 -0.052 0.000 1.432 29 L HN 0.637 nan 8.230 nan 0.000 0.449 30 T N -0.552 113.928 114.554 -0.123 0.000 3.758 30 T HA -0.095 4.256 4.350 0.001 0.000 0.281 30 T C 1.068 175.713 174.700 -0.092 0.000 0.970 30 T CA 0.282 62.275 62.100 -0.179 0.000 0.875 30 T CB -0.582 68.078 68.868 -0.348 0.000 1.111 30 T HN 0.562 nan 8.240 nan 0.000 0.850 31 H N 0.102 119.176 119.070 0.007 0.000 2.426 31 H HA 0.554 5.111 4.556 0.001 0.000 0.286 31 H C 2.096 177.433 175.328 0.014 0.000 0.990 31 H CA 1.713 57.766 56.048 0.008 0.000 1.237 31 H CB 0.139 29.905 29.762 0.006 0.000 1.466 31 H HN 0.653 nan 8.280 nan 0.000 0.525 32 G N 1.094 109.975 108.800 0.135 0.000 2.812 32 G HA2 -0.325 3.636 3.960 0.001 0.000 0.219 32 G HA3 -0.325 3.636 3.960 0.001 0.000 0.219 32 G C 0.731 175.682 174.900 0.084 0.000 1.275 32 G CA 0.169 45.322 45.100 0.089 0.000 0.769 32 G HN 0.344 nan 8.290 nan 0.000 0.527 33 R N 1.300 121.855 120.500 0.092 0.000 2.441 33 R HA 0.449 4.789 4.340 0.001 0.000 0.300 33 R C -0.305 176.033 176.300 0.063 0.000 1.284 33 R CA 0.110 56.245 56.100 0.059 0.000 1.069 33 R CB -0.061 30.260 30.300 0.035 0.000 1.087 33 R HN 0.268 nan 8.270 nan 0.000 0.519 34 I N 1.406 122.006 120.570 0.051 0.000 2.689 34 I HA 0.324 4.495 4.170 0.001 0.000 0.299 34 I C 0.051 176.180 176.117 0.020 0.000 1.059 34 I CA -0.684 60.642 61.300 0.043 0.000 1.055 34 I CB 2.357 40.384 38.000 0.044 0.000 1.243 34 I HN 0.335 nan 8.210 nan 0.000 0.425 35 T N 2.809 117.370 114.554 0.012 0.000 3.078 35 T HA 0.449 4.800 4.350 0.001 0.000 0.328 35 T C -0.039 174.657 174.700 -0.008 0.000 0.987 35 T CA -0.585 61.515 62.100 0.000 0.000 1.049 35 T CB 1.327 70.195 68.868 -0.000 0.000 1.011 35 T HN 0.828 nan 8.240 nan 0.000 0.463 36 T N -0.246 114.297 114.554 -0.018 0.000 2.910 36 T HA 0.748 5.099 4.350 0.001 0.000 0.287 36 T C 0.683 175.364 174.700 -0.032 0.000 1.050 36 T CA -0.575 61.507 62.100 -0.031 0.000 1.011 36 T CB 1.495 70.333 68.868 -0.051 0.000 1.195 36 T HN 0.548 nan 8.240 nan 0.000 0.540 37 T N 0.024 114.556 114.554 -0.037 0.000 2.791 37 T HA 0.133 4.484 4.350 0.001 0.000 0.323 37 T C 1.632 176.311 174.700 -0.035 0.000 1.082 37 T CA 0.093 62.173 62.100 -0.032 0.000 1.084 37 T CB -0.055 68.793 68.868 -0.033 0.000 0.992 37 T HN 0.554 nan 8.240 nan 0.000 0.547 38 V N 3.141 123.039 119.914 -0.027 0.000 2.214 38 V HA -0.101 4.020 4.120 0.001 0.000 0.247 38 V C -0.245 175.830 176.094 -0.031 0.000 1.051 38 V CA 2.032 64.318 62.300 -0.024 0.000 1.003 38 V CB -2.065 29.748 31.823 -0.017 0.000 0.635 38 V HN 0.761 nan 8.190 nan 0.000 0.447 39 P HA -0.215 nan 4.420 nan 0.000 0.212 39 P C 1.764 179.029 177.300 -0.058 0.000 1.178 39 P CA 1.705 64.784 63.100 -0.035 0.000 0.915 39 P CB -0.187 31.495 31.700 -0.030 0.000 0.788 40 K N -0.434 119.918 120.400 -0.080 0.000 2.144 40 K HA -0.275 4.046 4.320 0.001 0.000 0.209 40 K C 1.787 178.298 176.600 -0.149 0.000 1.047 40 K CA 1.894 58.099 56.287 -0.138 0.000 0.927 40 K CB -0.640 31.782 32.500 -0.130 0.000 0.716 40 K HN 0.032 nan 8.250 nan 0.000 0.454 41 A N 1.388 124.153 122.820 -0.090 0.000 1.821 41 A HA -0.155 4.166 4.320 0.001 0.000 0.215 41 A C 1.818 179.369 177.584 -0.055 0.000 1.214 41 A CA 1.567 53.563 52.037 -0.069 0.000 0.608 41 A CB -0.537 18.439 19.000 -0.040 0.000 0.862 41 A HN 0.281 nan 8.150 nan 0.000 0.448 42 K N -0.820 119.559 120.400 -0.035 0.000 1.976 42 K HA -0.297 4.024 4.320 0.001 0.000 0.233 42 K C 1.882 178.478 176.600 -0.007 0.000 1.032 42 K CA 2.091 58.368 56.287 -0.016 0.000 1.032 42 K CB -0.502 31.991 32.500 -0.011 0.000 0.733 42 K HN 0.407 nan 8.250 nan 0.000 0.448 43 E N 0.902 121.098 120.200 -0.006 0.000 2.401 43 E HA -0.176 4.175 4.350 0.001 0.000 0.204 43 E C 1.435 178.064 176.600 0.048 0.000 1.036 43 E CA 0.559 56.984 56.400 0.042 0.000 0.856 43 E CB -0.157 29.579 29.700 0.061 0.000 0.770 43 E HN 0.195 nan 8.360 nan 0.000 0.527 44 L N 0.599 121.785 121.223 -0.062 0.000 2.552 44 L HA -0.017 4.324 4.340 0.001 0.000 0.227 44 L C 1.569 178.503 176.870 0.107 0.000 1.146 44 L CA 0.992 55.794 54.840 -0.063 0.000 0.858 44 L CB -0.617 41.364 42.059 -0.130 0.000 0.969 44 L HN 0.233 nan 8.230 nan 0.000 0.451 45 R N -0.396 120.151 120.500 0.078 0.000 2.009 45 R HA -0.084 4.257 4.340 0.001 0.000 0.146 45 R C 2.004 178.377 176.300 0.121 0.000 0.735 45 R CA 0.993 57.136 56.100 0.072 0.000 1.462 45 R CB -1.642 28.679 30.300 0.035 0.000 0.579 45 R HN 0.079 nan 8.270 nan 0.000 0.633 46 G N 0.842 109.701 108.800 0.098 0.000 2.869 46 G HA2 -0.450 3.511 3.960 0.001 0.000 0.240 46 G HA3 -0.450 3.511 3.960 0.001 0.000 0.240 46 G C 1.281 176.292 174.900 0.185 0.000 1.143 46 G CA 1.665 46.827 45.100 0.103 0.000 0.749 46 G HN 0.545 nan 8.290 nan 0.000 0.646 47 F N 0.920 120.943 119.950 0.122 0.000 2.063 47 F HA -0.146 4.382 4.527 0.001 0.000 0.298 47 F C 2.774 178.653 175.800 0.132 0.000 1.109 47 F CA 2.381 60.477 58.000 0.161 0.000 1.212 47 F CB -0.700 38.467 39.000 0.279 0.000 0.973 47 F HN 0.070 nan 8.300 nan 0.000 0.480 48 V N -0.002 120.014 119.914 0.170 0.000 2.548 48 V HA -0.230 3.891 4.120 0.001 0.000 0.249 48 V C 1.595 177.697 176.094 0.014 0.000 1.055 48 V CA 2.409 64.729 62.300 0.034 0.000 1.065 48 V CB -0.507 31.385 31.823 0.115 0.000 0.681 48 V HN 0.347 nan 8.190 nan 0.000 0.462 49 D N -0.907 119.526 120.400 0.055 0.000 2.117 49 D HA -0.167 4.474 4.640 0.001 0.000 0.198 49 D C 1.930 178.323 176.300 0.156 0.000 0.982 49 D CA 1.352 55.392 54.000 0.068 0.000 0.828 49 D CB -0.221 40.548 40.800 -0.051 0.000 0.967 49 D HN 0.585 nan 8.370 nan 0.000 0.464 50 H N -0.470 118.594 119.070 -0.009 0.000 2.547 50 H HA 0.156 4.713 4.556 0.001 0.000 0.266 50 H C 1.365 176.676 175.328 -0.028 0.000 0.988 50 H CA 0.253 56.306 56.048 0.009 0.000 1.147 50 H CB -0.078 29.658 29.762 -0.043 0.000 1.365 50 H HN 0.028 nan 8.280 nan 0.000 0.589 51 L N -0.329 120.817 121.223 -0.128 0.000 2.307 51 L HA 0.027 4.368 4.340 0.001 0.000 0.211 51 L C 1.495 178.296 176.870 -0.115 0.000 1.099 51 L CA 0.702 55.403 54.840 -0.232 0.000 0.816 51 L CB 0.003 41.908 42.059 -0.256 0.000 0.952 51 L HN 0.315 nan 8.230 nan 0.000 0.455 52 I N -1.931 118.646 120.570 0.012 0.000 3.462 52 I HA -0.081 4.089 4.170 0.001 0.000 0.290 52 I C 2.210 178.397 176.117 0.118 0.000 1.236 52 I CA 0.548 61.874 61.300 0.043 0.000 1.418 52 I CB -1.052 36.966 38.000 0.031 0.000 1.102 52 I HN 0.326 nan 8.210 nan 0.000 0.441 53 H N 1.397 120.573 119.070 0.177 0.000 2.457 53 H HA -0.095 4.461 4.556 0.001 0.000 0.297 53 H C 1.776 177.185 175.328 0.136 0.000 1.092 53 H CA 1.382 57.575 56.048 0.241 0.000 1.309 53 H CB 0.430 30.390 29.762 0.329 0.000 1.382 53 H HN 0.184 nan 8.280 nan 0.000 0.535 54 L N -0.340 121.006 121.223 0.205 0.000 2.529 54 L HA 0.143 4.484 4.340 0.001 0.000 0.223 54 L C 2.705 179.735 176.870 0.266 0.000 1.113 54 L CA 0.873 55.826 54.840 0.188 0.000 0.861 54 L CB -0.345 41.766 42.059 0.087 0.000 1.012 54 L HN 0.149 nan 8.230 nan 0.000 0.461 55 A N -0.330 122.626 122.820 0.226 0.000 1.930 55 A HA -0.162 4.158 4.320 0.001 0.000 0.217 55 A C 2.245 180.030 177.584 0.335 0.000 1.175 55 A CA 1.265 53.527 52.037 0.375 0.000 0.627 55 A CB -0.222 18.816 19.000 0.062 0.000 0.815 55 A HN 0.300 nan 8.150 nan 0.000 0.443 56 K N -0.118 120.353 120.400 0.119 0.000 1.974 56 K HA -0.209 4.112 4.320 0.001 0.000 0.226 56 K C 1.794 178.414 176.600 0.033 0.000 1.039 56 K CA 1.814 58.114 56.287 0.022 0.000 1.022 56 K CB -0.399 32.036 32.500 -0.108 0.000 0.746 56 K HN 0.595 nan 8.250 nan 0.000 0.445 57 R N 1.195 121.719 120.500 0.040 0.000 2.472 57 R HA -0.058 4.282 4.340 0.001 0.000 0.221 57 R C 1.007 177.274 176.300 -0.054 0.000 1.155 57 R CA 0.695 56.806 56.100 0.019 0.000 1.088 57 R CB -1.377 28.966 30.300 0.071 0.000 0.814 57 R HN 0.330 nan 8.270 nan 0.000 0.489 58 G N 3.026 111.750 108.800 -0.126 0.000 1.912 58 G HA2 -0.267 3.693 3.960 0.001 0.000 0.243 58 G HA3 -0.267 3.693 3.960 0.001 0.000 0.243 58 G C -0.723 173.906 174.900 -0.451 0.000 0.677 58 G CA 0.604 45.382 45.100 -0.536 0.000 0.900 58 G HN 0.715 nan 8.290 nan 0.000 0.397 59 D N -0.013 120.257 120.400 -0.217 0.000 2.168 59 D HA 0.271 4.912 4.640 0.001 0.000 0.246 59 D C 1.282 177.528 176.300 -0.089 0.000 1.050 59 D CA -1.359 52.562 54.000 -0.132 0.000 0.857 59 D CB 1.259 42.033 40.800 -0.044 0.000 1.169 59 D HN -0.047 nan 8.370 nan 0.000 0.453 60 L N 1.756 122.932 121.223 -0.079 0.000 2.293 60 L HA -0.364 3.977 4.340 0.001 0.000 0.230 60 L C 2.001 178.888 176.870 0.028 0.000 1.118 60 L CA 2.296 57.120 54.840 -0.026 0.000 0.846 60 L CB -1.067 40.993 42.059 0.002 0.000 0.923 60 L HN 0.823 nan 8.230 nan 0.000 0.452 61 H N -0.936 118.122 119.070 -0.020 0.000 2.353 61 H HA -0.094 4.463 4.556 0.001 0.000 0.300 61 H C 1.949 177.294 175.328 0.028 0.000 1.090 61 H CA 1.653 57.704 56.048 0.006 0.000 1.327 61 H CB 0.107 29.871 29.762 0.005 0.000 1.383 61 H HN 0.540 nan 8.280 nan 0.000 0.508 62 A N 1.540 124.430 122.820 0.117 0.000 2.019 62 A HA -0.155 4.166 4.320 0.001 0.000 0.219 62 A C 2.584 180.242 177.584 0.124 0.000 1.164 62 A CA 0.963 53.066 52.037 0.111 0.000 0.644 62 A CB -0.529 18.562 19.000 0.151 0.000 0.805 62 A HN 0.395 nan 8.150 nan 0.000 0.449 63 R N -0.523 120.060 120.500 0.139 0.000 2.147 63 R HA -0.171 4.170 4.340 0.001 0.000 0.225 63 R C 2.464 178.810 176.300 0.076 0.000 1.120 63 R CA 2.073 58.325 56.100 0.253 0.000 0.891 63 R CB -0.415 29.988 30.300 0.172 0.000 0.822 63 R HN 0.525 nan 8.270 nan 0.000 0.433 64 R N 0.476 120.964 120.500 -0.020 0.000 2.103 64 R HA -0.181 4.160 4.340 0.001 0.000 0.242 64 R C 2.279 178.512 176.300 -0.111 0.000 1.142 64 R CA 1.300 57.358 56.100 -0.069 0.000 0.960 64 R CB -0.661 29.581 30.300 -0.097 0.000 0.858 64 R HN 0.173 nan 8.270 nan 0.000 0.439 65 L N 0.695 121.797 121.223 -0.202 0.000 2.349 65 L HA -0.129 4.212 4.340 0.001 0.000 0.220 65 L C 1.663 178.477 176.870 -0.094 0.000 1.130 65 L CA 1.454 56.188 54.840 -0.177 0.000 0.791 65 L CB 0.116 42.044 42.059 -0.219 0.000 0.918 65 L HN -0.037 nan 8.230 nan 0.000 0.444 66 V N -2.126 117.747 119.914 -0.068 0.000 2.627 66 V HA -0.033 4.088 4.120 0.001 0.000 0.239 66 V C 2.151 178.202 176.094 -0.071 0.000 1.077 66 V CA 0.214 62.466 62.300 -0.081 0.000 1.103 66 V CB -0.224 31.556 31.823 -0.072 0.000 0.802 66 V HN 0.167 nan 8.190 nan 0.000 0.482 67 L N 0.608 121.803 121.223 -0.047 0.000 2.357 67 L HA -0.210 4.130 4.340 0.001 0.000 0.220 67 L C 2.510 179.366 176.870 -0.023 0.000 1.123 67 L CA 1.781 56.600 54.840 -0.035 0.000 0.782 67 L CB -1.096 40.955 42.059 -0.014 0.000 0.910 67 L HN 0.387 nan 8.230 nan 0.000 0.442 68 R N -0.006 120.479 120.500 -0.026 0.000 2.147 68 R HA -0.205 4.135 4.340 0.001 0.000 0.225 68 R C 1.857 178.167 176.300 0.016 0.000 1.120 68 R CA 2.108 58.205 56.100 -0.005 0.000 0.891 68 R CB -0.303 29.994 30.300 -0.006 0.000 0.822 68 R HN 0.341 nan 8.270 nan 0.000 0.433 69 D N 0.590 121.004 120.400 0.023 0.000 2.092 69 D HA -0.116 4.524 4.640 0.001 0.000 0.193 69 D C 0.560 176.893 176.300 0.056 0.000 0.994 69 D CA 1.045 55.093 54.000 0.082 0.000 0.828 69 D CB -0.245 40.611 40.800 0.092 0.000 0.963 69 D HN 0.130 nan 8.370 nan 0.000 0.450 70 L N 1.616 122.838 121.223 -0.002 0.000 2.433 70 L HA 0.088 4.428 4.340 0.001 0.000 0.284 70 L C 1.183 178.044 176.870 -0.014 0.000 1.120 70 L CA -0.149 54.681 54.840 -0.018 0.000 0.879 70 L CB 0.832 42.849 42.059 -0.070 0.000 1.232 70 L HN -0.092 nan 8.230 nan 0.000 0.454 71 Q N 0.777 120.578 119.800 0.002 0.000 2.451 71 Q HA 0.008 4.349 4.340 0.001 0.000 0.206 71 Q C -0.271 175.725 176.000 -0.006 0.000 0.947 71 Q CA 0.601 56.405 55.803 0.003 0.000 0.937 71 Q CB 0.224 28.970 28.738 0.014 0.000 1.025 71 Q HN 0.486 nan 8.270 nan 0.000 0.511 72 D N -1.000 119.390 120.400 -0.017 0.000 2.274 72 D HA 0.078 4.719 4.640 0.001 0.000 0.239 72 D C 0.770 177.053 176.300 -0.028 0.000 1.104 72 D CA -0.135 53.853 54.000 -0.020 0.000 0.840 72 D CB 1.984 42.770 40.800 -0.024 0.000 1.100 72 D HN -0.128 nan 8.370 nan 0.000 0.477 73 V N 3.088 122.992 119.914 -0.016 0.000 2.307 73 V HA -0.177 3.944 4.120 0.001 0.000 0.245 73 V C 1.550 177.635 176.094 -0.016 0.000 1.045 73 V CA 1.198 63.492 62.300 -0.010 0.000 1.024 73 V CB -0.297 31.528 31.823 0.002 0.000 0.651 73 V HN 0.351 nan 8.190 nan 0.000 0.449 74 K N 0.773 121.164 120.400 -0.015 0.000 3.000 74 K HA 0.209 4.530 4.320 0.001 0.000 0.265 74 K C 0.259 176.839 176.600 -0.033 0.000 1.260 74 K CA 0.265 56.542 56.287 -0.016 0.000 1.209 74 K CB -0.364 32.131 32.500 -0.008 0.000 1.484 74 K HN 0.238 nan 8.250 nan 0.000 0.283 75 L N 0.156 121.347 121.223 -0.054 0.000 4.379 75 L HA 0.048 4.388 4.340 0.001 0.000 0.437 75 L C 0.776 177.566 176.870 -0.132 0.000 0.984 75 L CA 0.411 55.202 54.840 -0.082 0.000 1.693 75 L CB -0.361 41.650 42.059 -0.080 0.000 1.966 75 L HN 0.178 nan 8.230 nan 0.000 0.629 76 V N 0.739 120.571 119.914 -0.136 0.000 2.426 76 V HA -0.033 4.088 4.120 0.001 0.000 0.242 76 V C 2.562 178.553 176.094 -0.173 0.000 1.036 76 V CA 1.063 63.211 62.300 -0.254 0.000 1.044 76 V CB -0.034 31.692 31.823 -0.162 0.000 0.688 76 V HN 0.327 nan 8.190 nan 0.000 0.462 77 R N 0.586 121.066 120.500 -0.032 0.000 2.113 77 R HA -0.217 4.124 4.340 0.001 0.000 0.231 77 R C 2.208 178.509 176.300 0.001 0.000 1.129 77 R CA 1.894 58.015 56.100 0.034 0.000 0.915 77 R CB -0.957 29.358 30.300 0.026 0.000 0.837 77 R HN 0.374 nan 8.270 nan 0.000 0.430 78 K N 1.508 121.892 120.400 -0.028 0.000 2.675 78 K HA -0.076 4.245 4.320 0.001 0.000 0.194 78 K C 1.460 178.024 176.600 -0.061 0.000 1.029 78 K CA 0.358 56.625 56.287 -0.033 0.000 0.980 78 K CB 0.047 32.527 32.500 -0.034 0.000 0.803 78 K HN 0.130 nan 8.250 nan 0.000 0.493 79 L N -1.151 120.009 121.223 -0.105 0.000 2.666 79 L HA 0.096 4.436 4.340 0.001 0.000 0.184 79 L C 1.219 178.032 176.870 -0.095 0.000 1.092 79 L CA 0.658 55.399 54.840 -0.166 0.000 0.857 79 L CB -0.625 41.227 42.059 -0.344 0.000 1.281 79 L HN 0.001 nan 8.230 nan 0.000 0.489 80 F N 1.877 121.814 119.950 -0.021 0.000 2.134 80 F HA -0.122 4.405 4.527 0.001 0.000 0.299 80 F C 1.747 177.528 175.800 -0.031 0.000 1.097 80 F CA 1.258 59.243 58.000 -0.025 0.000 1.264 80 F CB -0.461 38.526 39.000 -0.021 0.000 1.001 80 F HN 0.220 nan 8.300 nan 0.000 0.479 81 D N -0.306 120.196 120.400 0.170 0.000 2.434 81 D HA 0.061 4.701 4.640 0.001 0.000 0.232 81 D C 1.044 177.361 176.300 0.027 0.000 1.166 81 D CA 0.333 54.380 54.000 0.077 0.000 0.830 81 D CB 0.321 41.157 40.800 0.061 0.000 0.960 81 D HN 0.489 nan 8.370 nan 0.000 0.497 82 E N -0.598 119.611 120.200 0.015 0.000 3.706 82 E HA 0.057 4.408 4.350 0.001 0.000 0.266 82 E C 1.387 177.952 176.600 -0.058 0.000 1.251 82 E CA -0.405 55.981 56.400 -0.024 0.000 1.870 82 E CB 0.505 30.193 29.700 -0.020 0.000 1.842 82 E HN -0.049 nan 8.360 nan 0.000 0.862 83 I N 1.938 122.486 120.570 -0.036 0.000 3.251 83 I HA 0.036 4.207 4.170 0.001 0.000 0.277 83 I C 2.240 178.345 176.117 -0.021 0.000 1.268 83 I CA 0.771 62.055 61.300 -0.026 0.000 1.449 83 I CB -1.162 36.877 38.000 0.066 0.000 1.083 83 I HN 0.101 nan 8.210 nan 0.000 0.464 84 A N 2.336 125.158 122.820 0.003 0.000 1.832 84 A HA -0.035 4.286 4.320 0.001 0.000 0.214 84 A C 0.274 177.824 177.584 -0.057 0.000 1.204 84 A CA 1.262 53.320 52.037 0.034 0.000 0.606 84 A CB -1.919 17.162 19.000 0.134 0.000 0.849 84 A HN 0.238 nan 8.150 nan 0.000 0.445 85 P HA -0.198 nan 4.420 nan 0.000 0.213 85 P C 1.337 178.511 177.300 -0.211 0.000 1.170 85 P CA 1.596 64.631 63.100 -0.108 0.000 0.902 85 P CB -0.239 31.409 31.700 -0.086 0.000 0.789 86 R N -1.902 118.396 120.500 -0.338 0.000 2.270 86 R HA -0.264 4.076 4.340 0.001 0.000 0.260 86 R C 2.088 178.000 176.300 -0.646 0.000 1.127 86 R CA 2.089 57.846 56.100 -0.572 0.000 0.969 86 R CB -1.128 28.633 30.300 -0.899 0.000 0.918 86 R HN 0.337 nan 8.270 nan 0.000 0.455 87 Y N -2.137 118.079 120.300 -0.139 0.000 2.612 87 Y HA 0.092 4.643 4.550 0.001 0.000 0.230 87 Y C 2.078 177.890 175.900 -0.148 0.000 0.993 87 Y CA 0.148 58.138 58.100 -0.183 0.000 1.082 87 Y CB -0.697 37.524 38.460 -0.398 0.000 1.037 87 Y HN -0.028 nan 8.280 nan 0.000 0.471 88 R N -0.049 120.437 120.500 -0.022 0.000 1.252 88 R HA -0.322 4.018 4.340 0.001 0.000 0.031 88 R C 1.134 177.435 176.300 0.001 0.000 0.958 88 R CA 2.450 58.526 56.100 -0.039 0.000 1.965 88 R CB -2.063 28.210 30.300 -0.044 0.000 0.201 88 R HN 0.566 nan 8.270 nan 0.000 0.724 89 D N 0.631 121.042 120.400 0.018 0.000 2.269 89 D HA -0.060 4.580 4.640 0.001 0.000 0.208 89 D C 0.937 177.285 176.300 0.080 0.000 0.963 89 D CA 0.496 54.520 54.000 0.040 0.000 0.864 89 D CB -0.196 40.620 40.800 0.028 0.000 0.936 89 D HN 0.296 nan 8.370 nan 0.000 0.505 90 R N 1.824 122.392 120.500 0.113 0.000 2.325 90 R HA 0.084 4.425 4.340 0.001 0.000 0.323 90 R C -0.528 175.946 176.300 0.289 0.000 1.177 90 R CA -0.038 56.175 56.100 0.189 0.000 1.018 90 R CB -0.026 30.421 30.300 0.246 0.000 1.070 90 R HN -0.036 nan 8.270 nan 0.000 0.495 91 Q N 3.237 123.187 119.800 0.250 0.000 2.569 91 Q HA 0.341 4.681 4.340 0.001 0.000 0.226 91 Q C -0.395 175.726 176.000 0.201 0.000 1.136 91 Q CA -0.156 55.817 55.803 0.282 0.000 0.947 91 Q CB 1.750 30.593 28.738 0.175 0.000 1.218 91 Q HN 0.921 nan 8.270 nan 0.000 0.547 92 G N 0.311 109.179 108.800 0.113 0.000 2.906 92 G HA2 0.231 4.192 3.960 0.001 0.000 0.686 92 G HA3 0.231 4.192 3.960 0.001 0.000 0.686 92 G C 0.126 174.862 174.900 -0.273 0.000 1.170 92 G CA -0.417 44.503 45.100 -0.300 0.000 0.775 92 G HN 0.974 nan 8.290 nan 0.000 0.630 93 G N 0.499 109.025 108.800 -0.457 0.000 2.452 93 G HA2 -0.098 3.862 3.960 0.001 0.000 0.275 93 G HA3 -0.098 3.862 3.960 0.001 0.000 0.275 93 G C 0.415 175.297 174.900 -0.030 0.000 1.131 93 G CA 0.560 45.549 45.100 -0.185 0.000 1.031 93 G HN 1.661 nan 8.290 nan 0.000 0.511 94 Y N -0.052 120.154 120.300 -0.156 0.000 2.537 94 Y HA 0.450 5.000 4.550 0.001 0.000 0.303 94 Y C 1.493 177.249 175.900 -0.241 0.000 1.176 94 Y CA 0.247 58.144 58.100 -0.339 0.000 1.273 94 Y CB 0.793 39.014 38.460 -0.399 0.000 1.110 94 Y HN 0.435 nan 8.280 nan 0.000 0.518 95 T N 0.170 114.720 114.554 -0.006 0.000 2.830 95 T HA 0.393 4.744 4.350 0.001 0.000 0.322 95 T C -1.671 173.031 174.700 0.004 0.000 1.501 95 T CA -0.799 61.301 62.100 -0.000 0.000 1.036 95 T CB 1.879 70.749 68.868 0.003 0.000 1.379 95 T HN 0.284 nan 8.240 nan 0.000 0.493 96 R N 1.553 122.061 120.500 0.013 0.000 2.854 96 R HA 0.859 5.200 4.340 0.001 0.000 0.271 96 R C -1.642 174.663 176.300 0.009 0.000 0.996 96 R CA -0.699 55.408 56.100 0.013 0.000 0.961 96 R CB 1.683 31.997 30.300 0.022 0.000 1.182 96 R HN 0.475 nan 8.270 nan 0.000 0.479 97 V N 3.501 123.419 119.914 0.005 0.000 2.488 97 V HA 0.450 4.570 4.120 0.001 0.000 0.293 97 V C -0.764 175.331 176.094 0.002 0.000 1.027 97 V CA -0.798 61.503 62.300 0.002 0.000 0.862 97 V CB 1.285 33.107 31.823 -0.002 0.000 1.008 97 V HN 0.568 nan 8.190 nan 0.000 0.428 98 L N 5.060 126.285 121.223 0.003 0.000 2.386 98 L HA 0.666 5.007 4.340 0.001 0.000 0.271 98 L C -0.272 176.598 176.870 0.001 0.000 0.993 98 L CA -0.926 53.916 54.840 0.003 0.000 0.819 98 L CB 2.694 44.757 42.059 0.006 0.000 1.294 98 L HN 0.622 nan 8.230 nan 0.000 0.414 99 K N 3.617 124.017 120.400 -0.001 0.000 2.205 99 K HA 0.529 4.850 4.320 0.001 0.000 0.279 99 K C -0.722 175.878 176.600 -0.001 0.000 1.027 99 K CA -0.599 55.687 56.287 -0.002 0.000 0.932 99 K CB 1.785 34.283 32.500 -0.003 0.000 1.032 99 K HN 0.259 nan 8.250 nan 0.000 0.466 100 L N 0.751 121.973 121.223 -0.002 0.000 2.635 100 L HA 0.679 5.020 4.340 0.001 0.000 0.250 100 L C 0.654 177.523 176.870 -0.002 0.000 1.117 100 L CA -1.047 53.793 54.840 -0.001 0.000 0.834 100 L CB -0.116 41.941 42.059 -0.002 0.000 1.544 100 L HN 0.892 nan 8.230 nan 0.000 0.511 101 A N -1.235 121.584 122.820 -0.002 0.000 2.344 101 A HA 0.639 4.960 4.320 0.001 0.000 0.307 101 A C -0.731 176.852 177.584 -0.002 0.000 1.151 101 A CA -0.357 51.679 52.037 -0.002 0.000 0.842 101 A CB 0.875 19.875 19.000 -0.001 0.000 1.350 101 A HN 0.770 nan 8.150 nan 0.000 0.459 102 E N 0.295 120.493 120.200 -0.002 0.000 3.726 102 E HA -0.133 4.217 4.350 0.001 0.000 0.165 102 E C 0.522 177.120 176.600 -0.003 0.000 1.525 102 E CA -0.099 56.299 56.400 -0.003 0.000 0.867 102 E CB -0.516 29.183 29.700 -0.003 0.000 1.077 102 E HN 0.668 nan 8.360 nan 0.000 0.378 103 R N 1.365 121.863 120.500 -0.003 0.000 2.699 103 R HA -0.136 4.205 4.340 0.001 0.000 0.182 103 R C 1.098 177.395 176.300 -0.004 0.000 0.832 103 R CA 1.769 57.867 56.100 -0.004 0.000 0.686 103 R CB -0.204 30.094 30.300 -0.003 0.000 0.694 103 R HN 0.687 nan 8.270 nan 0.000 0.430 104 R N 0.232 120.730 120.500 -0.004 0.000 3.321 104 R HA 0.076 4.416 4.340 0.001 0.000 0.285 104 R C -1.213 175.085 176.300 -0.003 0.000 1.149 104 R CA -0.255 55.843 56.100 -0.004 0.000 1.191 104 R CB 0.757 31.054 30.300 -0.005 0.000 1.276 104 R HN 0.287 nan 8.270 nan 0.000 0.429 105 R N 2.334 122.832 120.500 -0.003 0.000 2.498 105 R HA 0.137 4.478 4.340 0.001 0.000 0.334 105 R C 0.754 177.053 176.300 -0.002 0.000 1.106 105 R CA 1.084 57.183 56.100 -0.002 0.000 0.995 105 R CB 0.467 30.765 30.300 -0.002 0.000 0.989 105 R HN 0.968 nan 8.270 nan 0.000 0.455 106 G N 2.490 111.289 108.800 -0.002 0.000 2.901 106 G HA2 -0.215 3.746 3.960 0.001 0.000 0.194 106 G HA3 -0.215 3.746 3.960 0.001 0.000 0.194 106 G C 0.011 174.910 174.900 -0.001 0.000 1.020 106 G CA 0.096 45.195 45.100 -0.002 0.000 0.787 106 G HN 0.649 nan 8.290 nan 0.000 0.477 107 D N 0.057 120.456 120.400 -0.002 0.000 2.785 107 D HA 0.389 5.030 4.640 0.001 0.000 0.324 107 D C 1.245 177.544 176.300 -0.002 0.000 1.523 107 D CA 0.489 54.488 54.000 -0.002 0.000 0.789 107 D CB -0.373 40.426 40.800 -0.002 0.000 1.171 107 D HN 1.346 nan 8.370 nan 0.000 0.447 108 G N 0.610 109.409 108.800 -0.002 0.000 2.425 108 G HA2 -0.017 3.944 3.960 0.001 0.000 0.290 108 G HA3 -0.017 3.944 3.960 0.001 0.000 0.290 108 G C 0.465 175.363 174.900 -0.003 0.000 0.863 108 G CA 0.481 45.579 45.100 -0.003 0.000 1.047 108 G HN 0.895 nan 8.290 nan 0.000 0.495 109 A N 1.072 123.889 122.820 -0.004 0.000 2.271 109 A HA 0.810 5.131 4.320 0.001 0.000 0.317 109 A C -1.432 176.148 177.584 -0.007 0.000 1.245 109 A CA -1.596 50.437 52.037 -0.006 0.000 0.857 109 A CB 1.755 20.751 19.000 -0.007 0.000 1.175 109 A HN 0.272 nan 8.150 nan 0.000 0.512 110 P HA 0.580 nan 4.420 nan 0.000 0.277 110 P C -0.996 176.298 177.300 -0.010 0.000 1.240 110 P CA -0.099 62.997 63.100 -0.008 0.000 0.798 110 P CB 1.327 33.022 31.700 -0.007 0.000 0.979 111 L N 0.600 121.817 121.223 -0.010 0.000 2.503 111 L HA 0.894 5.235 4.340 0.001 0.000 0.248 111 L C 0.025 176.888 176.870 -0.011 0.000 1.126 111 L CA -0.777 54.056 54.840 -0.012 0.000 0.929 111 L CB 0.925 42.977 42.059 -0.012 0.000 1.544 111 L HN 0.556 nan 8.230 nan 0.000 0.404 112 A N -0.446 122.367 122.820 -0.012 0.000 2.593 112 A HA 0.919 5.240 4.320 0.001 0.000 0.304 112 A C -2.145 175.434 177.584 -0.007 0.000 1.233 112 A CA -0.372 51.660 52.037 -0.009 0.000 0.661 112 A CB 1.011 20.005 19.000 -0.010 0.000 1.338 112 A HN 0.420 nan 8.150 nan 0.000 0.495 113 L N -0.333 120.888 121.223 -0.003 0.000 2.323 113 L HA 0.804 5.144 4.340 0.001 0.000 0.265 113 L C -0.775 176.097 176.870 0.003 0.000 1.012 113 L CA -0.487 54.353 54.840 0.001 0.000 0.820 113 L CB 2.254 44.317 42.059 0.006 0.000 1.334 113 L HN 1.057 nan 8.230 nan 0.000 0.427 114 V N -0.920 118.999 119.914 0.008 0.000 2.888 114 V HA 0.797 4.918 4.120 0.001 0.000 0.309 114 V C -1.071 175.038 176.094 0.024 0.000 1.114 114 V CA -0.619 61.688 62.300 0.012 0.000 0.940 114 V CB 1.749 33.576 31.823 0.007 0.000 1.021 114 V HN 0.818 nan 8.190 nan 0.000 0.426 115 E N 1.857 122.075 120.200 0.029 0.000 2.366 115 E HA 0.533 4.884 4.350 0.001 0.000 0.278 115 E C 0.028 176.658 176.600 0.051 0.000 0.923 115 E CA -0.913 55.513 56.400 0.042 0.000 0.761 115 E CB 2.616 32.342 29.700 0.042 0.000 1.231 115 E HN 0.785 nan 8.360 nan 0.000 0.443 116 L N 2.403 123.667 121.223 0.069 0.000 2.450 116 L HA -0.049 4.292 4.340 0.001 0.000 0.225 116 L C 0.904 177.853 176.870 0.131 0.000 1.145 116 L CA 0.797 55.695 54.840 0.097 0.000 0.801 116 L CB -0.454 41.679 42.059 0.125 0.000 0.924 116 L HN 0.493 nan 8.230 nan 0.000 0.447 117 V N -0.296 119.683 119.914 0.109 0.000 3.806 117 V HA -0.357 3.764 4.120 0.001 0.000 0.541 117 V C -0.162 176.083 176.094 0.252 0.000 0.683 117 V CA 1.494 63.870 62.300 0.128 0.000 2.106 117 V CB 0.261 32.128 31.823 0.072 0.000 2.499 117 V HN 0.749 nan 8.190 nan 0.000 0.520 118 E N 0.000 120.330 120.200 0.217 0.000 2.725 118 E HA 0.000 4.351 4.350 0.001 0.000 0.291 118 E CA 0.000 56.531 56.400 0.219 0.000 0.976 118 E CB 0.000 29.769 29.700 0.115 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440