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 2xtg_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 0.000 176.107 176.300 -0.322 0.000 0.893 2 R CA 0.000 55.958 56.100 -0.236 0.000 0.921 2 R CB 0.000 30.238 30.300 -0.104 0.000 0.687 3 H N 3.284 122.355 119.070 0.001 0.000 2.731 3 H HA 0.538 5.094 4.556 -0.000 0.000 0.368 3 H C 0.515 175.844 175.328 0.002 0.000 1.168 3 H CA -0.703 55.346 56.048 0.002 0.000 1.181 3 H CB 2.147 31.911 29.762 0.002 0.000 1.743 3 H HN 0.546 nan 8.280 nan 0.000 0.547 4 L N 0.916 122.228 121.223 0.149 0.000 2.524 4 L HA -0.202 4.138 4.340 -0.000 0.000 0.469 4 L C 0.825 177.726 176.870 0.051 0.000 0.756 4 L CA 0.439 55.323 54.840 0.073 0.000 2.444 4 L CB -0.801 41.293 42.059 0.059 0.000 1.151 4 L HN 0.476 nan 8.230 nan 0.000 0.566 5 K N 1.209 121.642 120.400 0.056 0.000 2.362 5 K HA 0.002 4.322 4.320 -0.000 0.000 0.202 5 K C 1.321 177.938 176.600 0.028 0.000 1.045 5 K CA 1.235 57.543 56.287 0.035 0.000 0.936 5 K CB -0.208 32.310 32.500 0.031 0.000 0.747 5 K HN 0.816 nan 8.250 nan 0.000 0.467 6 S N -2.022 113.697 115.700 0.031 0.000 2.776 6 S HA 0.828 5.298 4.470 -0.000 0.000 0.306 6 S C 0.509 175.118 174.600 0.014 0.000 1.114 6 S CA -0.499 57.712 58.200 0.019 0.000 0.973 6 S CB 1.951 65.160 63.200 0.016 0.000 1.250 6 S HN 0.169 nan 8.310 nan 0.000 0.549 7 G N -1.263 107.541 108.800 0.007 0.000 2.911 7 G HA2 0.665 4.624 3.960 -0.000 0.000 0.299 7 G HA3 0.665 4.624 3.960 -0.000 0.000 0.299 7 G C -1.670 173.232 174.900 0.002 0.000 1.283 7 G CA -1.012 44.091 45.100 0.006 0.000 0.805 7 G HN 0.785 nan 8.290 nan 0.000 0.548 8 R N -0.619 119.884 120.500 0.006 0.000 1.533 8 R HA -0.058 4.281 4.340 -0.000 0.000 0.408 8 R C -0.052 176.258 176.300 0.016 0.000 1.161 8 R CA 0.190 56.296 56.100 0.010 0.000 0.652 8 R CB -1.871 28.430 30.300 0.002 0.000 2.432 8 R HN 1.136 nan 8.270 nan 0.000 0.497 9 K N 2.866 123.282 120.400 0.026 0.000 2.355 9 K HA 0.584 4.904 4.320 -0.000 0.000 0.270 9 K C -0.325 176.303 176.600 0.046 0.000 1.003 9 K CA -0.180 56.125 56.287 0.031 0.000 0.957 9 K CB 0.936 33.455 32.500 0.032 0.000 0.939 9 K HN 0.410 nan 8.250 nan 0.000 0.482 10 L N 2.029 123.269 121.223 0.028 0.000 2.710 10 L HA 0.333 4.673 4.340 -0.000 0.000 0.262 10 L C -1.092 175.782 176.870 0.007 0.000 0.940 10 L CA -0.876 53.974 54.840 0.016 0.000 0.944 10 L CB 1.653 43.703 42.059 -0.015 0.000 1.348 10 L HN 0.809 nan 8.230 nan 0.000 0.425 11 N N 2.725 121.430 118.700 0.008 0.000 2.453 11 N HA 0.692 5.432 4.740 -0.000 0.000 0.290 11 N C -0.226 175.282 175.510 -0.004 0.000 1.250 11 N CA -0.193 52.865 53.050 0.014 0.000 0.815 11 N CB 2.472 40.974 38.487 0.025 0.000 1.381 11 N HN 0.746 nan 8.380 nan 0.000 0.510 12 R N -1.297 119.224 120.500 0.035 0.000 4.140 12 R HA -0.246 4.093 4.340 -0.000 0.000 0.275 12 R C -1.195 175.166 176.300 0.102 0.000 0.241 12 R CA 0.741 56.885 56.100 0.072 0.000 0.947 12 R CB -1.369 28.900 30.300 -0.052 0.000 1.110 12 R HN 0.974 nan 8.270 nan 0.000 0.506 13 H N -1.277 117.823 119.070 0.051 0.000 3.085 13 H HA 0.477 5.033 4.556 -0.000 0.000 0.356 13 H C 0.361 175.680 175.328 -0.015 0.000 1.178 13 H CA 0.230 56.286 56.048 0.014 0.000 1.214 13 H CB 1.756 31.533 29.762 0.025 0.000 1.881 13 H HN 0.738 nan 8.280 nan 0.000 0.538 14 S N 1.936 117.749 115.700 0.189 0.000 1.904 14 S HA -0.405 4.065 4.470 -0.000 0.000 0.529 14 S C 2.149 176.752 174.600 0.006 0.000 0.923 14 S CA 4.214 62.469 58.200 0.092 0.000 3.320 14 S CB -1.451 61.819 63.200 0.116 0.000 2.316 14 S HN 1.312 nan 8.310 nan 0.000 0.572 15 S N 0.034 115.795 115.700 0.102 0.000 2.357 15 S HA -0.136 4.334 4.470 -0.000 0.000 0.221 15 S C 1.818 176.357 174.600 -0.101 0.000 1.031 15 S CA 1.777 59.982 58.200 0.008 0.000 0.982 15 S CB -1.040 62.223 63.200 0.105 0.000 0.853 15 S HN 0.873 nan 8.310 nan 0.000 0.458 16 H N 1.701 120.540 119.070 -0.386 0.000 2.543 16 H HA 0.163 4.719 4.556 -0.000 0.000 0.286 16 H C 2.182 177.295 175.328 -0.357 0.000 1.037 16 H CA 1.538 57.316 56.048 -0.449 0.000 1.250 16 H CB -0.196 29.055 29.762 -0.852 0.000 1.373 16 H HN 0.499 nan 8.280 nan 0.000 0.580 17 R N -0.385 119.845 120.500 -0.451 0.000 2.066 17 R HA -0.011 4.329 4.340 -0.000 0.000 0.224 17 R C 2.323 178.208 176.300 -0.691 0.000 1.122 17 R CA 0.947 56.728 56.100 -0.532 0.000 0.974 17 R CB -0.231 29.832 30.300 -0.395 0.000 0.871 17 R HN 0.460 nan 8.270 nan 0.000 0.435 18 L N 0.689 121.606 121.223 -0.510 0.000 1.976 18 L HA -0.074 4.266 4.340 -0.000 0.000 0.209 18 L C 2.323 179.066 176.870 -0.213 0.000 1.071 18 L CA 2.006 56.596 54.840 -0.417 0.000 0.746 18 L CB -0.595 41.324 42.059 -0.232 0.000 0.890 18 L HN 0.275 nan 8.230 nan 0.000 0.432 19 A N -0.424 122.311 122.820 -0.142 0.000 2.148 19 A HA -0.234 4.086 4.320 -0.000 0.000 0.222 19 A C 2.076 179.640 177.584 -0.033 0.000 1.161 19 A CA 1.934 53.943 52.037 -0.047 0.000 0.662 19 A CB -0.826 18.163 19.000 -0.019 0.000 0.799 19 A HN 0.564 nan 8.150 nan 0.000 0.466 20 L N -1.587 119.561 121.223 -0.126 0.000 2.022 20 L HA -0.030 4.309 4.340 -0.000 0.000 0.204 20 L C 2.218 179.226 176.870 0.231 0.000 1.076 20 L CA 1.777 56.599 54.840 -0.030 0.000 0.749 20 L CB -0.963 41.022 42.059 -0.123 0.000 0.903 20 L HN 0.441 nan 8.230 nan 0.000 0.439 21 Y N 0.644 120.971 120.300 0.045 0.000 2.298 21 Y HA -0.207 4.343 4.550 -0.000 0.000 0.287 21 Y C 2.665 178.791 175.900 0.378 0.000 1.164 21 Y CA 1.142 59.382 58.100 0.234 0.000 1.229 21 Y CB -0.921 37.613 38.460 0.123 0.000 0.977 21 Y HN 0.312 nan 8.280 nan 0.000 0.538 22 R N -0.381 120.371 120.500 0.420 0.000 2.240 22 R HA -0.005 4.335 4.340 -0.000 0.000 0.203 22 R C 1.190 177.568 176.300 0.130 0.000 1.011 22 R CA 0.785 57.044 56.100 0.264 0.000 1.007 22 R CB -0.252 30.167 30.300 0.199 0.000 0.911 22 R HN 0.503 nan 8.270 nan 0.000 0.468 23 N N 0.211 118.985 118.700 0.124 0.000 2.299 23 N HA 0.006 4.746 4.740 -0.000 0.000 0.187 23 N C 1.016 176.572 175.510 0.077 0.000 1.099 23 N CA 0.015 53.112 53.050 0.079 0.000 0.867 23 N CB 0.491 39.017 38.487 0.065 0.000 0.974 23 N HN 0.189 nan 8.380 nan 0.000 0.477 24 Q N -0.187 119.673 119.800 0.100 0.000 2.356 24 Q HA 0.231 4.571 4.340 -0.000 0.000 0.205 24 Q C 1.432 177.453 176.000 0.034 0.000 0.901 24 Q CA 0.085 55.932 55.803 0.073 0.000 0.938 24 Q CB 0.668 29.457 28.738 0.086 0.000 1.081 24 Q HN 0.315 nan 8.270 nan 0.000 0.517 25 A N 1.280 124.104 122.820 0.007 0.000 1.920 25 A HA -0.013 4.307 4.320 -0.000 0.000 0.209 25 A C 1.887 179.438 177.584 -0.055 0.000 1.229 25 A CA 0.521 52.505 52.037 -0.089 0.000 0.671 25 A CB 0.065 18.929 19.000 -0.228 0.000 0.886 25 A HN 0.039 nan 8.150 nan 0.000 0.461 26 K N 0.042 120.426 120.400 -0.026 0.000 2.032 26 K HA -0.100 4.220 4.320 -0.000 0.000 0.209 26 K C 2.358 178.966 176.600 0.015 0.000 1.048 26 K CA 1.541 57.818 56.287 -0.016 0.000 0.927 26 K CB -0.278 32.222 32.500 -0.001 0.000 0.712 26 K HN 0.359 nan 8.250 nan 0.000 0.441 27 S N 1.408 117.141 115.700 0.055 0.000 2.356 27 S HA -0.117 4.353 4.470 -0.000 0.000 0.223 27 S C 1.885 176.574 174.600 0.148 0.000 1.032 27 S CA 1.080 59.360 58.200 0.133 0.000 1.005 27 S CB -0.197 63.072 63.200 0.115 0.000 0.867 27 S HN 0.275 nan 8.310 nan 0.000 0.449 28 L N 0.774 122.043 121.223 0.077 0.000 2.005 28 L HA -0.004 4.335 4.340 -0.000 0.000 0.207 28 L C 1.444 178.342 176.870 0.045 0.000 1.072 28 L CA 1.346 56.226 54.840 0.066 0.000 0.744 28 L CB -0.263 41.811 42.059 0.026 0.000 0.895 28 L HN 0.224 nan 8.230 nan 0.000 0.433 29 L N 0.223 121.446 121.223 0.000 0.000 2.834 29 L HA -0.050 4.290 4.340 -0.000 0.000 0.252 29 L C 0.623 177.475 176.870 -0.031 0.000 1.152 29 L CA 1.281 56.111 54.840 -0.016 0.000 0.898 29 L CB -0.887 41.145 42.059 -0.045 0.000 1.078 29 L HN 0.365 nan 8.230 nan 0.000 0.439 30 T N -3.967 110.558 114.554 -0.048 0.000 3.641 30 T HA 0.270 4.619 4.350 -0.000 0.000 0.313 30 T C 0.506 175.027 174.700 -0.297 0.000 0.952 30 T CA -0.260 61.746 62.100 -0.156 0.000 1.004 30 T CB -0.068 68.674 68.868 -0.210 0.000 1.209 30 T HN 0.167 nan 8.240 nan 0.000 0.493 31 H N -0.608 118.464 119.070 0.003 0.000 3.723 31 H HA 0.251 4.806 4.556 -0.000 0.000 0.254 31 H C 1.864 177.199 175.328 0.010 0.000 1.097 31 H CA 0.562 56.614 56.048 0.006 0.000 1.170 31 H CB 0.625 30.390 29.762 0.005 0.000 1.378 31 H HN 0.414 nan 8.280 nan 0.000 0.834 32 G N 1.813 110.682 108.800 0.115 0.000 3.246 32 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.227 32 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.227 32 G C 0.557 175.502 174.900 0.075 0.000 1.291 32 G CA 0.972 46.121 45.100 0.081 0.000 0.900 32 G HN 0.372 nan 8.290 nan 0.000 0.538 33 R N -0.147 120.399 120.500 0.076 0.000 2.686 33 R HA 0.778 5.118 4.340 -0.000 0.000 0.286 33 R C -0.497 175.818 176.300 0.025 0.000 0.969 33 R CA -0.774 55.353 56.100 0.045 0.000 0.898 33 R CB 1.815 32.134 30.300 0.032 0.000 1.183 33 R HN 0.229 nan 8.270 nan 0.000 0.456 34 I N 0.724 121.299 120.570 0.009 0.000 2.969 34 I HA 0.403 4.572 4.170 -0.000 0.000 0.307 34 I C -0.414 175.694 176.117 -0.015 0.000 1.149 34 I CA -0.699 60.593 61.300 -0.014 0.000 1.008 34 I CB 2.455 40.459 38.000 0.006 0.000 1.232 34 I HN 0.556 nan 8.210 nan 0.000 0.435 35 T N 2.994 117.533 114.554 -0.026 0.000 2.815 35 T HA 0.622 4.972 4.350 -0.000 0.000 0.289 35 T C 0.210 174.904 174.700 -0.010 0.000 1.000 35 T CA -0.482 61.609 62.100 -0.016 0.000 0.958 35 T CB 1.505 70.361 68.868 -0.020 0.000 0.944 35 T HN 0.877 nan 8.240 nan 0.000 0.442 36 T N -0.521 114.032 114.554 -0.002 0.000 2.604 36 T HA 0.735 5.085 4.350 -0.000 0.000 0.267 36 T C 0.341 175.044 174.700 0.005 0.000 0.923 36 T CA -0.580 61.522 62.100 0.003 0.000 1.077 36 T CB 1.031 69.904 68.868 0.010 0.000 1.392 36 T HN 0.539 nan 8.240 nan 0.000 0.531 37 T N -0.782 113.778 114.554 0.009 0.000 2.874 37 T HA 0.450 4.800 4.350 -0.000 0.000 0.281 37 T C 1.588 176.293 174.700 0.008 0.000 0.994 37 T CA -0.202 61.903 62.100 0.009 0.000 1.015 37 T CB 0.748 69.624 68.868 0.014 0.000 1.028 37 T HN 0.482 nan 8.240 nan 0.000 0.523 38 V N 2.672 122.590 119.914 0.007 0.000 2.231 38 V HA -0.124 3.996 4.120 -0.000 0.000 0.250 38 V C -0.397 175.700 176.094 0.005 0.000 1.058 38 V CA 2.038 64.341 62.300 0.005 0.000 1.022 38 V CB -1.959 29.868 31.823 0.006 0.000 0.640 38 V HN 0.757 nan 8.190 nan 0.000 0.445 39 P HA -0.176 nan 4.420 nan 0.000 0.212 39 P C 1.709 179.014 177.300 0.007 0.000 1.178 39 P CA 1.613 64.721 63.100 0.012 0.000 0.915 39 P CB -0.129 31.584 31.700 0.021 0.000 0.788 40 K N -0.508 119.902 120.400 0.016 0.000 2.052 40 K HA -0.250 4.069 4.320 -0.000 0.000 0.215 40 K C 2.145 178.724 176.600 -0.034 0.000 1.053 40 K CA 2.065 58.358 56.287 0.010 0.000 0.934 40 K CB -1.038 31.478 32.500 0.027 0.000 0.717 40 K HN 0.064 nan 8.250 nan 0.000 0.450 41 A N 1.754 124.562 122.820 -0.019 0.000 1.851 41 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 41 A C 1.872 179.435 177.584 -0.036 0.000 1.195 41 A CA 1.816 53.838 52.037 -0.025 0.000 0.622 41 A CB -0.505 18.489 19.000 -0.010 0.000 0.831 41 A HN 0.239 nan 8.150 nan 0.000 0.444 42 K N -0.900 119.486 120.400 -0.023 0.000 2.442 42 K HA -0.197 4.123 4.320 -0.000 0.000 0.200 42 K C 1.751 178.328 176.600 -0.038 0.000 1.045 42 K CA 1.518 57.793 56.287 -0.020 0.000 0.937 42 K CB -0.002 32.493 32.500 -0.008 0.000 0.757 42 K HN 0.607 nan 8.250 nan 0.000 0.474 43 E N 0.384 120.539 120.200 -0.074 0.000 2.256 43 E HA 0.008 4.358 4.350 -0.000 0.000 0.198 43 E C 1.612 178.072 176.600 -0.233 0.000 0.908 43 E CA 0.009 56.327 56.400 -0.137 0.000 0.915 43 E CB -0.022 29.588 29.700 -0.150 0.000 0.890 43 E HN 0.022 nan 8.360 nan 0.000 0.484 44 L N 2.014 123.086 121.223 -0.251 0.000 2.187 44 L HA -0.174 4.165 4.340 -0.000 0.000 0.213 44 L C 1.942 178.783 176.870 -0.048 0.000 1.100 44 L CA 2.023 56.735 54.840 -0.214 0.000 0.765 44 L CB -0.695 41.290 42.059 -0.123 0.000 0.904 44 L HN 0.195 nan 8.230 nan 0.000 0.437 45 R N -0.101 120.379 120.500 -0.032 0.000 2.147 45 R HA -0.160 4.180 4.340 -0.000 0.000 0.225 45 R C 2.267 178.601 176.300 0.057 0.000 1.120 45 R CA 1.604 57.712 56.100 0.013 0.000 0.891 45 R CB -1.894 28.412 30.300 0.009 0.000 0.822 45 R HN 0.211 nan 8.270 nan 0.000 0.433 46 G N 0.617 109.450 108.800 0.055 0.000 2.596 46 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.223 46 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.223 46 G C 1.218 176.229 174.900 0.186 0.000 1.120 46 G CA 1.136 46.292 45.100 0.094 0.000 0.752 46 G HN 0.356 nan 8.290 nan 0.000 0.596 47 F N 1.402 121.337 119.950 -0.024 0.000 2.025 47 F HA -0.133 4.394 4.527 -0.000 0.000 0.297 47 F C 2.864 178.696 175.800 0.054 0.000 1.132 47 F CA 1.425 59.433 58.000 0.013 0.000 1.191 47 F CB -0.947 38.019 39.000 -0.057 0.000 0.963 47 F HN 0.048 nan 8.300 nan 0.000 0.481 48 V N 0.858 120.753 119.914 -0.031 0.000 2.255 48 V HA -0.348 3.772 4.120 -0.000 0.000 0.247 48 V C 2.152 178.221 176.094 -0.042 0.000 1.051 48 V CA 2.275 64.487 62.300 -0.146 0.000 1.018 48 V CB -0.942 30.809 31.823 -0.120 0.000 0.641 48 V HN 0.236 nan 8.190 nan 0.000 0.445 49 D N -0.916 119.528 120.400 0.073 0.000 2.191 49 D HA -0.284 4.356 4.640 -0.000 0.000 0.190 49 D C 1.990 178.376 176.300 0.143 0.000 1.007 49 D CA 2.210 56.321 54.000 0.185 0.000 0.865 49 D CB -0.385 40.580 40.800 0.276 0.000 0.929 49 D HN 0.699 nan 8.370 nan 0.000 0.447 50 H N -0.212 118.901 119.070 0.073 0.000 2.256 50 H HA -0.075 4.481 4.556 -0.000 0.000 0.299 50 H C 1.924 177.258 175.328 0.011 0.000 1.071 50 H CA 1.366 57.454 56.048 0.066 0.000 1.280 50 H CB -0.627 29.192 29.762 0.095 0.000 1.370 50 H HN 0.025 nan 8.280 nan 0.000 0.490 51 L N 0.230 121.356 121.223 -0.161 0.000 2.021 51 L HA -0.233 4.107 4.340 -0.000 0.000 0.215 51 L C 2.556 179.295 176.870 -0.218 0.000 1.074 51 L CA 1.313 56.010 54.840 -0.239 0.000 0.760 51 L CB -0.895 41.035 42.059 -0.214 0.000 0.889 51 L HN 0.398 nan 8.230 nan 0.000 0.433 52 I N -1.072 119.331 120.570 -0.278 0.000 2.127 52 I HA -0.353 3.816 4.170 -0.000 0.000 0.241 52 I C 2.593 178.432 176.117 -0.464 0.000 1.075 52 I CA 1.712 62.747 61.300 -0.441 0.000 1.334 52 I CB -1.510 36.011 38.000 -0.799 0.000 1.040 52 I HN 0.444 nan 8.210 nan 0.000 0.405 53 H N 0.869 119.626 119.070 -0.521 0.000 2.357 53 H HA -0.209 4.347 4.556 -0.000 0.000 0.296 53 H C 2.201 177.407 175.328 -0.203 0.000 1.108 53 H CA 1.837 57.714 56.048 -0.285 0.000 1.273 53 H CB -0.185 29.548 29.762 -0.049 0.000 1.367 53 H HN 0.187 nan 8.280 nan 0.000 0.498 54 L N 0.344 121.551 121.223 -0.027 0.000 2.240 54 L HA 0.027 4.367 4.340 -0.000 0.000 0.211 54 L C 2.761 179.601 176.870 -0.051 0.000 1.106 54 L CA 1.321 56.148 54.840 -0.022 0.000 0.793 54 L CB -0.617 41.342 42.059 -0.165 0.000 0.927 54 L HN 0.297 nan 8.230 nan 0.000 0.446 55 A N -1.033 121.733 122.820 -0.089 0.000 1.969 55 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 55 A C 2.330 179.627 177.584 -0.477 0.000 1.169 55 A CA 1.474 53.337 52.037 -0.290 0.000 0.635 55 A CB -0.364 18.638 19.000 0.004 0.000 0.810 55 A HN 0.344 nan 8.150 nan 0.000 0.445 56 K N -0.094 120.128 120.400 -0.296 0.000 2.001 56 K HA -0.205 4.115 4.320 -0.000 0.000 0.214 56 K C 1.598 178.053 176.600 -0.242 0.000 1.050 56 K CA 1.904 58.038 56.287 -0.255 0.000 0.934 56 K CB -0.207 32.123 32.500 -0.283 0.000 0.718 56 K HN 0.661 nan 8.250 nan 0.000 0.443 57 R N 0.618 121.008 120.500 -0.183 0.000 2.823 57 R HA 0.119 4.459 4.340 -0.000 0.000 0.250 57 R C 0.486 176.671 176.300 -0.192 0.000 1.332 57 R CA 0.288 56.310 56.100 -0.129 0.000 1.259 57 R CB -0.623 29.665 30.300 -0.022 0.000 1.225 57 R HN 0.008 nan 8.270 nan 0.000 0.545 58 G N 2.593 111.136 108.800 -0.428 0.000 2.415 58 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.295 58 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.295 58 G C -0.710 174.071 174.900 -0.198 0.000 0.616 58 G CA 0.077 44.775 45.100 -0.669 0.000 1.931 58 G HN 0.664 nan 8.290 nan 0.000 0.448 59 D N 1.568 121.975 120.400 0.012 0.000 2.299 59 D HA 0.256 4.896 4.640 -0.000 0.000 0.243 59 D C 1.341 177.764 176.300 0.205 0.000 0.982 59 D CA -1.339 52.716 54.000 0.092 0.000 0.924 59 D CB 0.945 41.788 40.800 0.071 0.000 1.238 59 D HN 0.002 nan 8.370 nan 0.000 0.484 60 L N 0.877 122.198 121.223 0.163 0.000 2.040 60 L HA -0.325 4.015 4.340 -0.000 0.000 0.228 60 L C 2.079 179.048 176.870 0.164 0.000 1.092 60 L CA 2.237 57.166 54.840 0.149 0.000 0.805 60 L CB -1.107 41.014 42.059 0.103 0.000 0.905 60 L HN 0.756 nan 8.230 nan 0.000 0.443 61 H N -0.341 118.775 119.070 0.076 0.000 2.253 61 H HA -0.178 4.378 4.556 -0.000 0.000 0.296 61 H C 1.972 177.352 175.328 0.088 0.000 1.067 61 H CA 2.226 58.314 56.048 0.066 0.000 1.245 61 H CB -0.337 29.456 29.762 0.052 0.000 1.364 61 H HN 0.492 nan 8.280 nan 0.000 0.494 62 A N 1.803 124.837 122.820 0.356 0.000 1.958 62 A HA -0.252 4.068 4.320 -0.000 0.000 0.221 62 A C 2.667 180.389 177.584 0.230 0.000 1.178 62 A CA 1.927 54.132 52.037 0.280 0.000 0.642 62 A CB -0.875 18.269 19.000 0.240 0.000 0.816 62 A HN 0.574 nan 8.150 nan 0.000 0.453 63 R N -0.441 120.239 120.500 0.300 0.000 2.103 63 R HA -0.206 4.134 4.340 -0.000 0.000 0.234 63 R C 2.447 178.676 176.300 -0.118 0.000 1.132 63 R CA 2.021 58.162 56.100 0.069 0.000 0.925 63 R CB -0.360 29.981 30.300 0.069 0.000 0.842 63 R HN 0.570 nan 8.270 nan 0.000 0.430 64 R N 0.234 120.682 120.500 -0.087 0.000 2.096 64 R HA -0.182 4.158 4.340 -0.000 0.000 0.240 64 R C 2.306 178.530 176.300 -0.125 0.000 1.139 64 R CA 1.557 57.584 56.100 -0.122 0.000 0.952 64 R CB -0.700 29.522 30.300 -0.130 0.000 0.854 64 R HN 0.230 nan 8.270 nan 0.000 0.436 65 L N 0.863 121.996 121.223 -0.150 0.000 2.351 65 L HA -0.139 4.201 4.340 -0.000 0.000 0.220 65 L C 1.692 178.546 176.870 -0.027 0.000 1.127 65 L CA 1.553 56.336 54.840 -0.095 0.000 0.786 65 L CB -0.054 41.956 42.059 -0.082 0.000 0.914 65 L HN -0.016 nan 8.230 nan 0.000 0.443 66 V N -1.916 117.968 119.914 -0.050 0.000 2.795 66 V HA -0.077 4.043 4.120 -0.000 0.000 0.243 66 V C 2.376 178.417 176.094 -0.089 0.000 1.069 66 V CA 0.261 62.523 62.300 -0.063 0.000 1.089 66 V CB -0.284 31.487 31.823 -0.087 0.000 0.756 66 V HN 0.221 nan 8.190 nan 0.000 0.471 67 L N 0.472 121.621 121.223 -0.124 0.000 2.197 67 L HA -0.230 4.109 4.340 -0.000 0.000 0.215 67 L C 2.658 179.491 176.870 -0.061 0.000 1.095 67 L CA 1.951 56.724 54.840 -0.113 0.000 0.764 67 L CB -1.217 40.772 42.059 -0.116 0.000 0.897 67 L HN 0.406 nan 8.230 nan 0.000 0.436 68 R N -0.213 120.264 120.500 -0.039 0.000 2.115 68 R HA -0.220 4.120 4.340 -0.000 0.000 0.239 68 R C 1.874 178.191 176.300 0.028 0.000 1.133 68 R CA 2.045 58.145 56.100 -0.000 0.000 0.935 68 R CB -0.247 30.064 30.300 0.018 0.000 0.853 68 R HN 0.434 nan 8.270 nan 0.000 0.433 69 D N 0.244 120.670 120.400 0.042 0.000 2.113 69 D HA 0.015 4.655 4.640 -0.000 0.000 0.206 69 D C 0.590 176.900 176.300 0.017 0.000 0.979 69 D CA 0.784 54.833 54.000 0.081 0.000 0.862 69 D CB -0.199 40.675 40.800 0.123 0.000 1.013 69 D HN 0.035 nan 8.370 nan 0.000 0.455 70 L N 2.102 123.300 121.223 -0.042 0.000 2.407 70 L HA 0.117 4.456 4.340 -0.000 0.000 0.282 70 L C 1.236 178.070 176.870 -0.060 0.000 1.110 70 L CA -0.153 54.649 54.840 -0.063 0.000 0.863 70 L CB 1.023 43.020 42.059 -0.103 0.000 1.207 70 L HN -0.057 nan 8.230 nan 0.000 0.454 71 Q N 1.226 121.002 119.800 -0.039 0.000 2.311 71 Q HA -0.080 4.260 4.340 -0.000 0.000 0.203 71 Q C 0.296 176.264 176.000 -0.053 0.000 0.954 71 Q CA 0.471 56.251 55.803 -0.040 0.000 0.885 71 Q CB 0.120 28.846 28.738 -0.021 0.000 0.963 71 Q HN 0.625 nan 8.270 nan 0.000 0.471 72 D N -0.872 119.494 120.400 -0.057 0.000 2.382 72 D HA -0.035 4.605 4.640 -0.000 0.000 0.259 72 D C 0.860 177.112 176.300 -0.080 0.000 1.224 72 D CA 0.043 54.006 54.000 -0.060 0.000 0.894 72 D CB 1.089 41.856 40.800 -0.055 0.000 1.127 72 D HN -0.078 nan 8.370 nan 0.000 0.487 73 V N 4.626 124.496 119.914 -0.073 0.000 2.255 73 V HA -0.252 3.867 4.120 -0.000 0.000 0.247 73 V C 2.413 178.454 176.094 -0.088 0.000 1.051 73 V CA 2.077 64.326 62.300 -0.085 0.000 1.018 73 V CB -0.690 31.095 31.823 -0.064 0.000 0.641 73 V HN 0.615 nan 8.190 nan 0.000 0.445 74 K N -0.070 120.291 120.400 -0.066 0.000 2.020 74 K HA -0.194 4.126 4.320 -0.000 0.000 0.212 74 K C 2.127 178.690 176.600 -0.063 0.000 1.050 74 K CA 1.621 57.875 56.287 -0.056 0.000 0.929 74 K CB -0.557 31.916 32.500 -0.045 0.000 0.714 74 K HN 0.261 nan 8.250 nan 0.000 0.443 75 L N 0.726 121.907 121.223 -0.071 0.000 2.083 75 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 75 L C 2.220 179.035 176.870 -0.090 0.000 1.083 75 L CA 1.506 56.303 54.840 -0.072 0.000 0.752 75 L CB -0.934 41.080 42.059 -0.074 0.000 0.899 75 L HN 0.243 nan 8.230 nan 0.000 0.433 76 V N 0.374 120.206 119.914 -0.136 0.000 2.295 76 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 76 V C 2.842 178.828 176.094 -0.180 0.000 1.049 76 V CA 1.692 63.857 62.300 -0.226 0.000 1.024 76 V CB -0.255 31.356 31.823 -0.353 0.000 0.648 76 V HN 0.495 nan 8.190 nan 0.000 0.447 77 R N -0.071 120.359 120.500 -0.115 0.000 2.081 77 R HA -0.191 4.149 4.340 -0.000 0.000 0.235 77 R C 2.436 178.754 176.300 0.029 0.000 1.131 77 R CA 1.796 57.885 56.100 -0.018 0.000 0.960 77 R CB -0.497 29.790 30.300 -0.022 0.000 0.856 77 R HN 0.507 nan 8.270 nan 0.000 0.436 78 K N 0.973 121.372 120.400 -0.002 0.000 2.360 78 K HA -0.108 4.212 4.320 -0.000 0.000 0.201 78 K C 1.872 178.490 176.600 0.030 0.000 1.046 78 K CA 0.786 57.077 56.287 0.006 0.000 0.945 78 K CB 0.106 32.596 32.500 -0.017 0.000 0.750 78 K HN 0.121 nan 8.250 nan 0.000 0.464 79 L N 0.048 121.298 121.223 0.045 0.000 2.185 79 L HA 0.008 4.348 4.340 -0.000 0.000 0.198 79 L C 1.805 178.804 176.870 0.215 0.000 1.079 79 L CA 1.292 56.189 54.840 0.095 0.000 0.780 79 L CB -0.865 41.227 42.059 0.055 0.000 0.955 79 L HN 0.075 nan 8.230 nan 0.000 0.462 80 F N 1.382 121.310 119.950 -0.036 0.000 2.171 80 F HA -0.176 4.351 4.527 -0.000 0.000 0.300 80 F C 2.449 178.237 175.800 -0.020 0.000 1.090 80 F CA 1.249 59.231 58.000 -0.030 0.000 1.293 80 F CB -0.525 38.457 39.000 -0.029 0.000 1.013 80 F HN 0.279 nan 8.300 nan 0.000 0.486 81 D N -1.133 119.364 120.400 0.162 0.000 2.333 81 D HA -0.013 4.626 4.640 -0.000 0.000 0.208 81 D C 1.574 177.896 176.300 0.037 0.000 0.984 81 D CA 0.690 54.735 54.000 0.074 0.000 0.873 81 D CB 0.412 41.248 40.800 0.060 0.000 0.935 81 D HN 0.428 nan 8.370 nan 0.000 0.521 82 E N -0.367 119.859 120.200 0.043 0.000 3.596 82 E HA 0.064 4.414 4.350 -0.000 0.000 0.188 82 E C 1.614 178.228 176.600 0.025 0.000 1.232 82 E CA -0.416 55.995 56.400 0.018 0.000 1.460 82 E CB 0.535 30.243 29.700 0.013 0.000 1.513 82 E HN -0.087 nan 8.360 nan 0.000 0.530 83 I N 2.113 122.715 120.570 0.053 0.000 2.761 83 I HA -0.191 3.979 4.170 -0.000 0.000 0.266 83 I C 1.998 178.231 176.117 0.194 0.000 1.239 83 I CA 1.155 62.517 61.300 0.103 0.000 1.451 83 I CB -1.658 36.402 38.000 0.100 0.000 1.096 83 I HN 0.132 nan 8.210 nan 0.000 0.465 84 A N 1.411 124.300 122.820 0.116 0.000 1.884 84 A HA 0.127 4.446 4.320 -0.000 0.000 0.212 84 A C 0.014 177.684 177.584 0.143 0.000 1.265 84 A CA 0.434 52.544 52.037 0.121 0.000 0.626 84 A CB -1.652 17.328 19.000 -0.033 0.000 0.943 84 A HN 0.251 nan 8.150 nan 0.000 0.466 85 P HA -0.160 nan 4.420 nan 0.000 0.221 85 P C 0.793 178.058 177.300 -0.057 0.000 1.141 85 P CA 0.990 64.081 63.100 -0.015 0.000 0.794 85 P CB -0.190 31.489 31.700 -0.035 0.000 0.764 86 R N -2.662 117.758 120.500 -0.133 0.000 2.377 86 R HA -0.077 4.263 4.340 -0.000 0.000 0.207 86 R C 0.770 176.614 176.300 -0.761 0.000 1.075 86 R CA 0.888 56.751 56.100 -0.395 0.000 1.035 86 R CB -0.348 29.695 30.300 -0.428 0.000 0.857 86 R HN 0.384 nan 8.270 nan 0.000 0.475 87 Y N -1.914 118.398 120.300 0.020 0.000 3.057 87 Y HA 0.184 4.734 4.550 -0.000 0.000 0.148 87 Y C 1.644 177.556 175.900 0.020 0.000 0.877 87 Y CA -0.771 57.363 58.100 0.056 0.000 1.833 87 Y CB -0.236 38.316 38.460 0.154 0.000 1.278 87 Y HN -0.275 nan 8.280 nan 0.000 0.357 88 R N 0.579 121.199 120.500 0.199 0.000 4.119 88 R HA -0.293 4.047 4.340 -0.000 0.000 0.421 88 R C -0.062 176.271 176.300 0.055 0.000 0.954 88 R CA 2.349 58.492 56.100 0.071 0.000 1.727 88 R CB -1.619 28.690 30.300 0.015 0.000 2.374 88 R HN 0.616 nan 8.270 nan 0.000 0.515 89 D N -0.712 119.731 120.400 0.070 0.000 2.455 89 D HA 0.063 4.702 4.640 -0.000 0.000 0.228 89 D C 0.572 176.905 176.300 0.054 0.000 1.070 89 D CA -0.129 53.896 54.000 0.041 0.000 0.881 89 D CB 0.134 40.945 40.800 0.018 0.000 1.087 89 D HN 0.193 nan 8.370 nan 0.000 0.498 90 R N 2.168 122.731 120.500 0.106 0.000 2.242 90 R HA 0.118 4.458 4.340 -0.000 0.000 0.334 90 R C -0.404 175.922 176.300 0.044 0.000 1.071 90 R CA -0.018 56.132 56.100 0.082 0.000 0.922 90 R CB 0.214 30.622 30.300 0.181 0.000 1.023 90 R HN -0.020 nan 8.270 nan 0.000 0.458 91 Q N 3.635 123.424 119.800 -0.019 0.000 2.553 91 Q HA 0.248 4.587 4.340 -0.000 0.000 0.221 91 Q C 0.353 176.274 176.000 -0.131 0.000 1.219 91 Q CA 0.137 55.926 55.803 -0.024 0.000 0.955 91 Q CB 1.241 29.988 28.738 0.014 0.000 1.399 91 Q HN 1.005 nan 8.270 nan 0.000 0.551 92 G N 0.796 109.394 108.800 -0.336 0.000 2.698 92 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.225 92 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.225 92 G C 0.322 174.533 174.900 -1.149 0.000 1.345 92 G CA -0.268 44.414 45.100 -0.696 0.000 0.871 92 G HN 1.123 nan 8.290 nan 0.000 0.540 93 G N -1.883 106.510 108.800 -0.679 0.000 2.371 93 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.299 93 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.299 93 G C 0.397 175.054 174.900 -0.406 0.000 1.014 93 G CA 1.375 46.240 45.100 -0.390 0.000 1.097 93 G HN 1.863 nan 8.290 nan 0.000 0.512 94 Y N -0.199 120.038 120.300 -0.106 0.000 2.547 94 Y HA 0.503 5.053 4.550 -0.000 0.000 0.325 94 Y C 1.477 177.325 175.900 -0.086 0.000 1.165 94 Y CA 0.163 58.154 58.100 -0.182 0.000 1.300 94 Y CB 0.113 38.300 38.460 -0.456 0.000 1.126 94 Y HN 0.339 nan 8.280 nan 0.000 0.513 95 T N 0.692 115.279 114.554 0.054 0.000 2.903 95 T HA 0.674 5.024 4.350 -0.000 0.000 0.299 95 T C -1.434 173.282 174.700 0.027 0.000 1.093 95 T CA -0.860 61.270 62.100 0.050 0.000 1.002 95 T CB 1.787 70.683 68.868 0.046 0.000 1.127 95 T HN 0.340 nan 8.240 nan 0.000 0.488 96 R N 2.598 123.116 120.500 0.029 0.000 2.548 96 R HA 0.673 5.013 4.340 -0.000 0.000 0.280 96 R C -2.084 174.225 176.300 0.015 0.000 1.061 96 R CA -0.651 55.461 56.100 0.019 0.000 0.915 96 R CB 1.786 32.100 30.300 0.023 0.000 1.210 96 R HN 0.514 nan 8.270 nan 0.000 0.442 97 V N 5.516 125.435 119.914 0.009 0.000 2.409 97 V HA 0.445 4.565 4.120 -0.000 0.000 0.290 97 V C -0.493 175.604 176.094 0.005 0.000 1.017 97 V CA -0.752 61.552 62.300 0.007 0.000 0.841 97 V CB 1.467 33.291 31.823 0.003 0.000 1.003 97 V HN 0.583 nan 8.190 nan 0.000 0.426 98 L N 5.930 127.157 121.223 0.006 0.000 2.319 98 L HA 0.556 4.896 4.340 -0.000 0.000 0.281 98 L C 0.106 176.979 176.870 0.004 0.000 1.005 98 L CA -0.880 53.963 54.840 0.005 0.000 0.828 98 L CB 2.022 44.085 42.059 0.006 0.000 1.227 98 L HN 0.621 nan 8.230 nan 0.000 0.415 99 K N 4.826 125.228 120.400 0.003 0.000 2.379 99 K HA 0.391 4.711 4.320 -0.000 0.000 0.284 99 K C -0.718 175.884 176.600 0.003 0.000 1.044 99 K CA -0.427 55.861 56.287 0.003 0.000 0.974 99 K CB 1.228 33.730 32.500 0.003 0.000 0.962 99 K HN 0.295 nan 8.250 nan 0.000 0.474 100 L N 0.837 122.061 121.223 0.002 0.000 2.352 100 L HA 0.615 4.954 4.340 -0.000 0.000 0.269 100 L C 0.667 177.538 176.870 0.002 0.000 1.034 100 L CA -1.209 53.633 54.840 0.002 0.000 0.806 100 L CB 0.202 42.261 42.059 0.001 0.000 1.244 100 L HN 0.778 nan 8.230 nan 0.000 0.447 101 A N 0.613 123.434 122.820 0.002 0.000 2.310 101 A HA 0.451 4.771 4.320 -0.000 0.000 0.260 101 A C 0.035 177.620 177.584 0.002 0.000 1.112 101 A CA -0.007 52.031 52.037 0.002 0.000 0.804 101 A CB -0.120 18.881 19.000 0.002 0.000 1.081 101 A HN 0.873 nan 8.150 nan 0.000 0.499 102 E N -1.215 118.987 120.200 0.002 0.000 7.683 102 E HA -0.117 4.233 4.350 -0.000 0.000 0.459 102 E C -0.823 175.779 176.600 0.003 0.000 0.466 102 E CA 0.441 56.843 56.400 0.002 0.000 0.834 102 E CB -0.165 29.535 29.700 0.001 0.000 0.971 102 E HN 0.764 nan 8.360 nan 0.000 0.262 103 R N 1.889 122.390 120.500 0.003 0.000 2.939 103 R HA 0.580 4.920 4.340 -0.000 0.000 0.254 103 R C -0.172 176.130 176.300 0.003 0.000 1.123 103 R CA -1.186 54.916 56.100 0.004 0.000 1.020 103 R CB 0.937 31.240 30.300 0.005 0.000 1.206 103 R HN 0.309 nan 8.270 nan 0.000 0.491 104 R N 1.153 121.656 120.500 0.004 0.000 2.537 104 R HA 0.048 4.388 4.340 -0.000 0.000 0.280 104 R C 0.121 176.424 176.300 0.004 0.000 1.058 104 R CA 0.230 56.332 56.100 0.004 0.000 1.057 104 R CB 0.426 30.729 30.300 0.005 0.000 0.973 104 R HN 0.318 nan 8.270 nan 0.000 0.438 105 R N 2.056 122.558 120.500 0.004 0.000 4.779 105 R HA 0.094 4.434 4.340 -0.000 0.000 0.217 105 R C 0.572 176.874 176.300 0.004 0.000 1.934 105 R CA 0.165 56.267 56.100 0.004 0.000 1.623 105 R CB 0.253 30.554 30.300 0.003 0.000 1.364 105 R HN 0.862 nan 8.270 nan 0.000 0.799 106 G N 1.025 109.828 108.800 0.005 0.000 4.657 106 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.213 106 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.213 106 G C -0.160 174.744 174.900 0.007 0.000 0.912 106 G CA -0.126 44.977 45.100 0.006 0.000 0.815 106 G HN 0.451 nan 8.290 nan 0.000 0.384 107 D N -2.526 117.878 120.400 0.007 0.000 2.821 107 D HA 0.087 4.727 4.640 -0.000 0.000 0.582 107 D C 1.233 177.538 176.300 0.008 0.000 0.803 107 D CA 0.717 54.722 54.000 0.008 0.000 1.108 107 D CB -1.059 39.747 40.800 0.010 0.000 1.591 107 D HN 1.346 nan 8.370 nan 0.000 0.316 108 G N 0.666 109.470 108.800 0.007 0.000 2.289 108 G HA2 0.226 4.185 3.960 -0.000 0.000 0.280 108 G HA3 0.226 4.185 3.960 -0.000 0.000 0.280 108 G C 0.255 175.160 174.900 0.008 0.000 1.089 108 G CA 0.307 45.411 45.100 0.007 0.000 0.939 108 G HN 1.168 nan 8.290 nan 0.000 0.499 109 A N 0.917 123.742 122.820 0.008 0.000 2.287 109 A HA 0.858 5.178 4.320 -0.000 0.000 0.317 109 A C -1.714 175.874 177.584 0.008 0.000 1.220 109 A CA -1.619 50.423 52.037 0.009 0.000 0.835 109 A CB 1.712 20.718 19.000 0.011 0.000 1.180 109 A HN 0.245 nan 8.150 nan 0.000 0.500 110 P HA 0.260 nan 4.420 nan 0.000 0.271 110 P C -0.500 176.804 177.300 0.006 0.000 1.226 110 P CA 0.301 63.404 63.100 0.006 0.000 0.765 110 P CB 0.713 32.417 31.700 0.006 0.000 0.835 111 L N 2.389 123.615 121.223 0.005 0.000 2.440 111 L HA 0.881 5.221 4.340 -0.000 0.000 0.262 111 L C 0.720 177.592 176.870 0.003 0.000 1.072 111 L CA -0.911 53.931 54.840 0.004 0.000 0.798 111 L CB 0.947 43.007 42.059 0.001 0.000 1.307 111 L HN 0.419 nan 8.230 nan 0.000 0.475 112 A N 0.319 123.140 122.820 0.002 0.000 2.515 112 A HA 0.781 5.100 4.320 -0.000 0.000 0.299 112 A C -2.030 175.554 177.584 0.001 0.000 1.179 112 A CA -0.428 51.610 52.037 0.002 0.000 0.656 112 A CB 1.605 20.606 19.000 0.002 0.000 1.306 112 A HN 0.430 nan 8.150 nan 0.000 0.459 113 L N 0.269 121.493 121.223 0.002 0.000 2.385 113 L HA 0.771 5.111 4.340 -0.000 0.000 0.273 113 L C -1.366 175.508 176.870 0.006 0.000 0.990 113 L CA -0.440 54.401 54.840 0.003 0.000 0.821 113 L CB 1.872 43.933 42.059 0.004 0.000 1.279 113 L HN 0.532 nan 8.230 nan 0.000 0.412 114 V N 4.385 124.304 119.914 0.008 0.000 2.588 114 V HA 0.586 4.706 4.120 -0.000 0.000 0.304 114 V C -0.456 175.650 176.094 0.021 0.000 1.042 114 V CA -0.633 61.675 62.300 0.013 0.000 0.877 114 V CB 1.831 33.660 31.823 0.009 0.000 0.996 114 V HN 0.833 nan 8.190 nan 0.000 0.425 115 E N 2.506 122.724 120.200 0.029 0.000 2.320 115 E HA 0.520 4.869 4.350 -0.000 0.000 0.264 115 E C -0.075 176.559 176.600 0.057 0.000 0.923 115 E CA -0.806 55.620 56.400 0.042 0.000 0.796 115 E CB 2.203 31.928 29.700 0.042 0.000 1.262 115 E HN 0.614 nan 8.360 nan 0.000 0.428 116 L N 2.454 123.722 121.223 0.076 0.000 2.627 116 L HA 0.121 4.461 4.340 -0.000 0.000 0.233 116 L C -0.457 176.513 176.870 0.168 0.000 1.144 116 L CA 0.117 55.024 54.840 0.111 0.000 0.892 116 L CB -0.011 42.123 42.059 0.124 0.000 1.039 116 L HN 0.433 nan 8.230 nan 0.000 0.442 117 V N -0.832 119.162 119.914 0.132 0.000 3.665 117 V HA -0.275 3.845 4.120 -0.000 0.000 0.523 117 V C -0.223 175.981 176.094 0.184 0.000 0.682 117 V CA 0.841 63.232 62.300 0.152 0.000 2.080 117 V CB -0.342 31.585 31.823 0.173 0.000 2.492 117 V HN 0.637 nan 8.190 nan 0.000 0.514 118 E N 0.000 120.283 120.200 0.138 0.000 2.725 118 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 118 E CA 0.000 56.442 56.400 0.070 0.000 0.976 118 E CB 0.000 29.714 29.700 0.023 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440