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 2wdn_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 0.000 176.269 176.300 -0.051 0.000 0.893 2 R CA 0.000 56.077 56.100 -0.038 0.000 0.921 2 R CB 0.000 30.297 30.300 -0.004 0.000 0.687 3 H N 1.781 120.852 119.070 0.002 0.000 2.879 3 H HA 0.066 4.622 4.556 0.000 0.000 0.308 3 H C 0.629 175.959 175.328 0.002 0.000 1.017 3 H CA 1.053 57.102 56.048 0.002 0.000 1.176 3 H CB 0.224 29.988 29.762 0.003 0.000 1.562 3 H HN 0.403 nan 8.280 nan 0.000 0.765 4 L N 2.783 124.105 121.223 0.164 0.000 7.243 4 L HA -0.174 4.166 4.340 0.000 0.000 0.270 4 L C 0.508 177.409 176.870 0.051 0.000 1.749 4 L CA 0.569 55.457 54.840 0.080 0.000 0.645 4 L CB -0.297 41.793 42.059 0.052 0.000 1.408 4 L HN 0.204 nan 8.230 nan 0.000 0.296 5 K N -0.547 119.880 120.400 0.045 0.000 2.334 5 K HA 0.031 4.351 4.320 0.000 0.000 0.195 5 K C 1.954 178.567 176.600 0.023 0.000 1.045 5 K CA 0.817 57.119 56.287 0.025 0.000 1.004 5 K CB 0.250 32.758 32.500 0.014 0.000 0.837 5 K HN 0.668 nan 8.250 nan 0.000 0.510 6 S N -0.822 114.896 115.700 0.031 0.000 2.407 6 S HA 0.295 4.765 4.470 0.000 0.000 0.192 6 S C 0.863 175.476 174.600 0.022 0.000 1.169 6 S CA 0.295 58.511 58.200 0.027 0.000 1.496 6 S CB -0.844 62.378 63.200 0.038 0.000 0.918 6 S HN 0.272 nan 8.310 nan 0.000 0.388 7 G N -0.142 108.672 108.800 0.023 0.000 2.634 7 G HA2 0.406 4.366 3.960 0.000 0.000 0.568 7 G HA3 0.406 4.366 3.960 0.000 0.000 0.568 7 G C -1.341 173.569 174.900 0.016 0.000 1.495 7 G CA -0.837 44.274 45.100 0.017 0.000 0.903 7 G HN 0.701 nan 8.290 nan 0.000 0.646 8 R N -0.004 120.505 120.500 0.015 0.000 1.693 8 R HA -0.045 4.295 4.340 0.000 0.000 0.393 8 R C 0.578 176.891 176.300 0.023 0.000 1.028 8 R CA 0.257 56.368 56.100 0.019 0.000 0.508 8 R CB -1.565 28.750 30.300 0.025 0.000 2.048 8 R HN 1.432 nan 8.270 nan 0.000 0.476 9 K N 2.460 122.872 120.400 0.019 0.000 2.380 9 K HA 0.518 4.838 4.320 0.000 0.000 0.267 9 K C -0.242 176.378 176.600 0.032 0.000 0.990 9 K CA -0.051 56.245 56.287 0.016 0.000 0.946 9 K CB 0.969 33.475 32.500 0.010 0.000 0.937 9 K HN 0.413 nan 8.250 nan 0.000 0.491 10 L N 1.566 122.793 121.223 0.006 0.000 2.905 10 L HA 0.215 4.555 4.340 0.000 0.000 0.260 10 L C -1.055 175.781 176.870 -0.056 0.000 0.933 10 L CA -0.820 54.011 54.840 -0.014 0.000 1.034 10 L CB 1.540 43.584 42.059 -0.026 0.000 1.550 10 L HN 0.808 nan 8.230 nan 0.000 0.480 11 N N 2.893 121.545 118.700 -0.080 0.000 2.502 11 N HA 0.690 5.430 4.740 0.000 0.000 0.280 11 N C -0.287 175.127 175.510 -0.160 0.000 1.223 11 N CA -0.113 52.883 53.050 -0.090 0.000 0.966 11 N CB 1.847 40.292 38.487 -0.069 0.000 1.203 11 N HN 0.660 nan 8.380 nan 0.000 0.565 12 R N -1.524 118.902 120.500 -0.124 0.000 4.133 12 R HA -0.216 4.124 4.340 0.000 0.000 0.349 12 R C -0.898 175.343 176.300 -0.098 0.000 0.241 12 R CA 0.360 56.361 56.100 -0.165 0.000 1.141 12 R CB -1.250 28.727 30.300 -0.539 0.000 1.167 12 R HN 0.936 nan 8.270 nan 0.000 0.475 13 H N -0.874 118.191 119.070 -0.008 0.000 2.615 13 H HA 0.559 5.115 4.556 0.000 0.000 0.346 13 H C 1.135 176.433 175.328 -0.050 0.000 1.200 13 H CA -0.329 55.708 56.048 -0.019 0.000 1.264 13 H CB 1.203 30.974 29.762 0.015 0.000 1.699 13 H HN 0.709 nan 8.280 nan 0.000 0.567 14 S N 1.295 117.094 115.700 0.165 0.000 2.489 14 S HA -0.366 4.104 4.470 0.000 0.000 0.261 14 S C 2.168 176.793 174.600 0.042 0.000 1.059 14 S CA 2.680 60.919 58.200 0.065 0.000 1.372 14 S CB -1.645 61.598 63.200 0.071 0.000 1.253 14 S HN 0.994 nan 8.310 nan 0.000 0.432 15 S N 1.794 117.592 115.700 0.165 0.000 2.400 15 S HA -0.332 4.138 4.470 0.000 0.000 0.234 15 S C 1.916 176.537 174.600 0.035 0.000 1.049 15 S CA 1.929 60.193 58.200 0.108 0.000 1.039 15 S CB -1.299 61.997 63.200 0.160 0.000 0.856 15 S HN 0.857 nan 8.310 nan 0.000 0.465 16 H N 2.593 121.517 119.070 -0.243 0.000 2.307 16 H HA 0.102 4.658 4.556 0.000 0.000 0.303 16 H C 2.391 177.493 175.328 -0.377 0.000 1.073 16 H CA 2.128 57.919 56.048 -0.428 0.000 1.338 16 H CB -0.635 28.553 29.762 -0.957 0.000 1.389 16 H HN 0.554 nan 8.280 nan 0.000 0.503 17 R N 0.687 120.857 120.500 -0.550 0.000 2.081 17 R HA -0.085 4.255 4.340 0.000 0.000 0.235 17 R C 2.395 178.228 176.300 -0.778 0.000 1.131 17 R CA 1.587 57.261 56.100 -0.710 0.000 0.960 17 R CB -0.567 29.378 30.300 -0.593 0.000 0.856 17 R HN 0.425 nan 8.270 nan 0.000 0.436 18 L N 0.855 121.775 121.223 -0.505 0.000 2.042 18 L HA -0.103 4.237 4.340 0.000 0.000 0.210 18 L C 2.231 178.928 176.870 -0.290 0.000 1.076 18 L CA 2.415 57.014 54.840 -0.403 0.000 0.749 18 L CB -1.410 40.559 42.059 -0.151 0.000 0.893 18 L HN 0.412 nan 8.230 nan 0.000 0.432 19 A N 0.336 123.049 122.820 -0.178 0.000 1.908 19 A HA -0.255 4.065 4.320 0.000 0.000 0.218 19 A C 2.279 179.805 177.584 -0.097 0.000 1.181 19 A CA 1.855 53.850 52.037 -0.069 0.000 0.627 19 A CB -0.898 18.106 19.000 0.006 0.000 0.818 19 A HN 0.553 nan 8.150 nan 0.000 0.445 20 L N -0.801 120.292 121.223 -0.217 0.000 1.971 20 L HA -0.235 4.105 4.340 0.000 0.000 0.215 20 L C 2.377 179.210 176.870 -0.062 0.000 1.072 20 L CA 2.248 56.982 54.840 -0.177 0.000 0.758 20 L CB -1.023 40.836 42.059 -0.333 0.000 0.889 20 L HN 0.558 nan 8.230 nan 0.000 0.433 21 Y N -0.359 119.742 120.300 -0.332 0.000 2.151 21 Y HA -0.330 4.220 4.550 0.000 0.000 0.284 21 Y C 2.724 178.449 175.900 -0.292 0.000 1.166 21 Y CA 1.166 58.929 58.100 -0.561 0.000 1.163 21 Y CB -0.305 37.372 38.460 -1.305 0.000 0.974 21 Y HN 0.267 nan 8.280 nan 0.000 0.511 22 R N 0.311 120.836 120.500 0.041 0.000 2.081 22 R HA -0.145 4.195 4.340 0.000 0.000 0.235 22 R C 1.527 177.945 176.300 0.196 0.000 1.131 22 R CA 1.645 57.912 56.100 0.279 0.000 0.960 22 R CB -0.485 29.940 30.300 0.208 0.000 0.856 22 R HN 0.516 nan 8.270 nan 0.000 0.436 23 N N 0.232 119.000 118.700 0.112 0.000 2.515 23 N HA -0.075 4.665 4.740 0.000 0.000 0.185 23 N C 1.411 176.986 175.510 0.107 0.000 1.109 23 N CA 0.242 53.350 53.050 0.098 0.000 0.903 23 N CB 0.245 38.772 38.487 0.066 0.000 0.969 23 N HN 0.321 nan 8.380 nan 0.000 0.450 24 Q N 0.127 120.003 119.800 0.126 0.000 2.324 24 Q HA 0.160 4.500 4.340 0.000 0.000 0.207 24 Q C 2.066 178.158 176.000 0.154 0.000 0.928 24 Q CA 0.408 56.283 55.803 0.120 0.000 0.890 24 Q CB 0.154 28.952 28.738 0.099 0.000 1.001 24 Q HN 0.318 nan 8.270 nan 0.000 0.517 25 A N 1.939 124.896 122.820 0.228 0.000 1.873 25 A HA -0.174 4.146 4.320 0.000 0.000 0.215 25 A C 2.016 179.691 177.584 0.152 0.000 1.186 25 A CA 1.310 53.480 52.037 0.222 0.000 0.616 25 A CB -0.287 18.913 19.000 0.332 0.000 0.823 25 A HN 0.138 nan 8.150 nan 0.000 0.442 26 K N -0.097 120.395 120.400 0.153 0.000 2.044 26 K HA -0.151 4.169 4.320 0.000 0.000 0.210 26 K C 2.444 179.107 176.600 0.105 0.000 1.049 26 K CA 1.820 58.172 56.287 0.109 0.000 0.927 26 K CB -0.244 32.316 32.500 0.101 0.000 0.713 26 K HN 0.454 nan 8.250 nan 0.000 0.443 27 S N 1.272 117.055 115.700 0.138 0.000 2.345 27 S HA -0.082 4.388 4.470 0.000 0.000 0.220 27 S C 1.707 176.437 174.600 0.216 0.000 1.031 27 S CA 0.696 59.022 58.200 0.211 0.000 0.996 27 S CB -0.316 63.004 63.200 0.201 0.000 0.882 27 S HN 0.262 nan 8.310 nan 0.000 0.445 28 L N 1.198 122.514 121.223 0.154 0.000 2.089 28 L HA -0.162 4.178 4.340 0.000 0.000 0.213 28 L C 1.868 178.808 176.870 0.117 0.000 1.079 28 L CA 1.916 56.834 54.840 0.128 0.000 0.758 28 L CB -0.928 41.192 42.059 0.101 0.000 0.891 28 L HN 0.272 nan 8.230 nan 0.000 0.433 29 L N -0.737 120.543 121.223 0.095 0.000 2.127 29 L HA -0.069 4.271 4.340 0.000 0.000 0.203 29 L C 2.566 179.458 176.870 0.037 0.000 1.080 29 L CA 1.594 56.475 54.840 0.068 0.000 0.768 29 L CB -1.210 40.882 42.059 0.056 0.000 0.924 29 L HN 0.145 nan 8.230 nan 0.000 0.444 30 T N -1.043 113.511 114.554 0.000 0.000 2.580 30 T HA -0.147 4.203 4.350 0.000 0.000 0.265 30 T C 1.177 175.757 174.700 -0.200 0.000 1.063 30 T CA 1.342 63.359 62.100 -0.139 0.000 1.170 30 T CB -0.309 68.399 68.868 -0.267 0.000 0.863 30 T HN 0.290 nan 8.240 nan 0.000 0.418 31 H N -1.106 117.988 119.070 0.040 0.000 2.839 31 H HA 0.450 5.006 4.556 0.000 0.000 0.211 31 H C 1.831 177.185 175.328 0.044 0.000 1.535 31 H CA 0.426 56.496 56.048 0.037 0.000 1.621 31 H CB -0.133 29.649 29.762 0.034 0.000 1.522 31 H HN 0.418 nan 8.280 nan 0.000 0.873 32 G N -0.610 108.311 108.800 0.201 0.000 2.735 32 G HA2 0.081 4.041 3.960 0.000 0.000 0.204 32 G HA3 0.081 4.041 3.960 0.000 0.000 0.204 32 G C -0.012 174.953 174.900 0.107 0.000 1.218 32 G CA -0.111 45.066 45.100 0.127 0.000 0.612 32 G HN 0.186 nan 8.290 nan 0.000 0.913 33 R N -0.034 120.520 120.500 0.090 0.000 2.664 33 R HA 0.765 5.105 4.340 0.000 0.000 0.286 33 R C -0.856 175.465 176.300 0.034 0.000 0.967 33 R CA -0.388 55.745 56.100 0.056 0.000 0.933 33 R CB 1.946 32.269 30.300 0.039 0.000 1.146 33 R HN 0.059 nan 8.270 nan 0.000 0.468 34 I N 0.368 120.952 120.570 0.024 0.000 3.074 34 I HA 0.490 4.660 4.170 0.000 0.000 0.310 34 I C -0.549 175.567 176.117 -0.001 0.000 1.153 34 I CA -0.709 60.592 61.300 0.002 0.000 0.993 34 I CB 2.509 40.524 38.000 0.025 0.000 1.237 34 I HN 0.587 nan 8.210 nan 0.000 0.443 35 T N 1.668 116.214 114.554 -0.012 0.000 2.965 35 T HA 0.654 5.004 4.350 0.000 0.000 0.306 35 T C -0.036 174.660 174.700 -0.005 0.000 0.991 35 T CA -0.646 61.449 62.100 -0.007 0.000 1.001 35 T CB 1.676 70.536 68.868 -0.013 0.000 0.984 35 T HN 0.815 nan 8.240 nan 0.000 0.446 36 T N -1.161 113.393 114.554 0.000 0.000 2.604 36 T HA 0.756 5.106 4.350 0.000 0.000 0.267 36 T C 0.323 175.023 174.700 0.000 0.000 0.923 36 T CA -0.715 61.385 62.100 0.001 0.000 1.077 36 T CB 0.836 69.708 68.868 0.006 0.000 1.392 36 T HN 0.611 nan 8.240 nan 0.000 0.531 37 T N -0.628 113.926 114.554 0.000 0.000 2.904 37 T HA 0.393 4.743 4.350 0.000 0.000 0.290 37 T C 1.579 176.278 174.700 -0.001 0.000 1.018 37 T CA -0.330 61.769 62.100 -0.001 0.000 1.075 37 T CB 0.651 69.518 68.868 -0.002 0.000 0.986 37 T HN 0.460 nan 8.240 nan 0.000 0.523 38 V N 3.491 123.403 119.914 -0.002 0.000 2.226 38 V HA -0.175 3.945 4.120 0.000 0.000 0.254 38 V C -0.360 175.731 176.094 -0.005 0.000 1.065 38 V CA 2.388 64.687 62.300 -0.003 0.000 1.039 38 V CB -1.792 30.029 31.823 -0.003 0.000 0.653 38 V HN 0.798 nan 8.190 nan 0.000 0.450 39 P HA -0.173 nan 4.420 nan 0.000 0.214 39 P C 1.694 178.991 177.300 -0.006 0.000 1.163 39 P CA 1.537 64.634 63.100 -0.005 0.000 0.883 39 P CB -0.106 31.592 31.700 -0.002 0.000 0.788 40 K N -0.733 119.668 120.400 0.002 0.000 2.218 40 K HA -0.186 4.134 4.320 0.000 0.000 0.205 40 K C 1.793 178.389 176.600 -0.007 0.000 1.046 40 K CA 1.486 57.780 56.287 0.011 0.000 0.933 40 K CB -0.468 32.038 32.500 0.011 0.000 0.728 40 K HN 0.034 nan 8.250 nan 0.000 0.454 41 A N 0.954 123.767 122.820 -0.011 0.000 1.843 41 A HA -0.063 4.257 4.320 0.000 0.000 0.213 41 A C 1.659 179.223 177.584 -0.033 0.000 1.239 41 A CA 1.089 53.117 52.037 -0.015 0.000 0.606 41 A CB -0.392 18.605 19.000 -0.005 0.000 0.903 41 A HN 0.182 nan 8.150 nan 0.000 0.455 42 K N -0.484 119.901 120.400 -0.026 0.000 2.259 42 K HA -0.283 4.037 4.320 0.000 0.000 0.206 42 K C 1.898 178.463 176.600 -0.058 0.000 1.044 42 K CA 2.000 58.268 56.287 -0.031 0.000 0.931 42 K CB -0.087 32.401 32.500 -0.021 0.000 0.726 42 K HN 0.544 nan 8.250 nan 0.000 0.467 43 E N 0.688 120.830 120.200 -0.096 0.000 2.086 43 E HA -0.049 4.301 4.350 0.000 0.000 0.190 43 E C 1.749 178.178 176.600 -0.285 0.000 0.975 43 E CA 0.230 56.514 56.400 -0.194 0.000 0.813 43 E CB -0.081 29.480 29.700 -0.233 0.000 0.768 43 E HN 0.087 nan 8.360 nan 0.000 0.457 44 L N 1.925 123.003 121.223 -0.242 0.000 2.043 44 L HA -0.265 4.075 4.340 0.000 0.000 0.212 44 L C 2.043 178.897 176.870 -0.027 0.000 1.075 44 L CA 2.377 57.123 54.840 -0.157 0.000 0.752 44 L CB -0.907 41.119 42.059 -0.055 0.000 0.891 44 L HN 0.215 nan 8.230 nan 0.000 0.432 45 R N -0.089 120.395 120.500 -0.027 0.000 2.223 45 R HA -0.216 4.124 4.340 0.000 0.000 0.229 45 R C 2.226 178.537 176.300 0.018 0.000 1.105 45 R CA 1.954 58.056 56.100 0.003 0.000 0.880 45 R CB -1.965 28.334 30.300 -0.002 0.000 0.853 45 R HN 0.305 nan 8.270 nan 0.000 0.429 46 G N 0.147 108.951 108.800 0.007 0.000 2.469 46 G HA2 -0.346 3.614 3.960 0.000 0.000 0.219 46 G HA3 -0.346 3.614 3.960 0.000 0.000 0.219 46 G C 1.317 176.246 174.900 0.048 0.000 1.150 46 G CA 0.868 45.980 45.100 0.021 0.000 0.763 46 G HN 0.431 nan 8.290 nan 0.000 0.561 47 F N 1.304 121.182 119.950 -0.120 0.000 2.161 47 F HA -0.129 4.398 4.527 0.000 0.000 0.300 47 F C 2.604 178.394 175.800 -0.016 0.000 1.089 47 F CA 1.582 59.526 58.000 -0.092 0.000 1.282 47 F CB -0.172 38.708 39.000 -0.200 0.000 1.010 47 F HN 0.035 nan 8.300 nan 0.000 0.485 48 V N 0.195 120.096 119.914 -0.021 0.000 2.302 48 V HA -0.231 3.889 4.120 0.000 0.000 0.243 48 V C 2.069 178.072 176.094 -0.151 0.000 1.036 48 V CA 1.835 64.070 62.300 -0.109 0.000 1.020 48 V CB -0.879 30.938 31.823 -0.009 0.000 0.657 48 V HN 0.158 nan 8.190 nan 0.000 0.453 49 D N -0.209 120.138 120.400 -0.088 0.000 2.269 49 D HA -0.289 4.351 4.640 0.000 0.000 0.191 49 D C 2.021 178.211 176.300 -0.182 0.000 1.007 49 D CA 2.308 56.228 54.000 -0.134 0.000 0.855 49 D CB -0.662 40.161 40.800 0.039 0.000 0.979 49 D HN 0.580 nan 8.370 nan 0.000 0.452 50 H N 0.123 119.082 119.070 -0.185 0.000 2.278 50 H HA -0.188 4.368 4.556 0.000 0.000 0.287 50 H C 2.191 177.395 175.328 -0.206 0.000 1.107 50 H CA 1.854 57.793 56.048 -0.182 0.000 1.192 50 H CB -0.751 28.902 29.762 -0.181 0.000 1.346 50 H HN 0.125 nan 8.280 nan 0.000 0.478 51 L N -0.611 120.453 121.223 -0.265 0.000 2.012 51 L HA -0.208 4.132 4.340 0.000 0.000 0.210 51 L C 2.524 179.226 176.870 -0.281 0.000 1.073 51 L CA 1.054 55.729 54.840 -0.276 0.000 0.748 51 L CB -0.399 41.514 42.059 -0.243 0.000 0.891 51 L HN 0.352 nan 8.230 nan 0.000 0.431 52 I N -0.927 119.435 120.570 -0.347 0.000 2.226 52 I HA -0.316 3.854 4.170 0.000 0.000 0.245 52 I C 2.578 178.357 176.117 -0.563 0.000 1.100 52 I CA 1.611 62.631 61.300 -0.467 0.000 1.374 52 I CB -1.458 36.133 38.000 -0.681 0.000 1.057 52 I HN 0.409 nan 8.210 nan 0.000 0.413 53 H N 0.896 119.570 119.070 -0.660 0.000 2.423 53 H HA -0.074 4.482 4.556 0.000 0.000 0.297 53 H C 2.230 177.334 175.328 -0.373 0.000 1.075 53 H CA 1.239 56.989 56.048 -0.496 0.000 1.342 53 H CB 0.152 29.704 29.762 -0.350 0.000 1.395 53 H HN 0.216 nan 8.280 nan 0.000 0.530 54 L N 0.024 121.095 121.223 -0.253 0.000 2.217 54 L HA -0.026 4.314 4.340 0.000 0.000 0.211 54 L C 2.715 179.352 176.870 -0.388 0.000 1.107 54 L CA 0.993 55.694 54.840 -0.232 0.000 0.783 54 L CB -0.227 41.692 42.059 -0.233 0.000 0.919 54 L HN 0.212 nan 8.230 nan 0.000 0.442 55 A N -0.963 121.484 122.820 -0.621 0.000 2.119 55 A HA -0.107 4.213 4.320 0.000 0.000 0.216 55 A C 2.215 179.296 177.584 -0.838 0.000 1.152 55 A CA 0.874 52.116 52.037 -1.325 0.000 0.708 55 A CB -0.210 18.206 19.000 -0.972 0.000 0.805 55 A HN 0.275 nan 8.150 nan 0.000 0.460 56 K N -0.095 120.004 120.400 -0.502 0.000 2.155 56 K HA 0.007 4.327 4.320 0.000 0.000 0.203 56 K C 0.788 177.233 176.600 -0.257 0.000 1.052 56 K CA 0.500 56.585 56.287 -0.337 0.000 0.948 56 K CB 0.039 32.324 32.500 -0.358 0.000 0.728 56 K HN 0.445 nan 8.250 nan 0.000 0.448 57 R N -1.080 119.276 120.500 -0.239 0.000 2.583 57 R HA 0.199 4.539 4.340 0.000 0.000 0.268 57 R C 1.041 177.269 176.300 -0.120 0.000 1.101 57 R CA 0.086 56.119 56.100 -0.112 0.000 1.180 57 R CB 0.778 31.056 30.300 -0.037 0.000 1.128 57 R HN 0.169 nan 8.270 nan 0.000 0.568 58 G N 0.068 108.871 108.800 0.004 0.000 2.801 58 G HA2 -0.075 3.885 3.960 0.000 0.000 0.213 58 G HA3 -0.075 3.885 3.960 0.000 0.000 0.213 58 G C -0.341 174.667 174.900 0.180 0.000 1.052 58 G CA -0.302 44.863 45.100 0.108 0.000 0.868 58 G HN 0.743 nan 8.290 nan 0.000 0.589 59 D N 0.974 121.449 120.400 0.125 0.000 2.667 59 D HA -0.139 4.501 4.640 0.000 0.000 0.226 59 D C 1.601 177.993 176.300 0.154 0.000 1.137 59 D CA -0.225 53.850 54.000 0.124 0.000 0.855 59 D CB 0.998 41.870 40.800 0.119 0.000 1.194 59 D HN 0.092 nan 8.370 nan 0.000 0.492 60 L N 1.109 122.399 121.223 0.112 0.000 2.010 60 L HA -0.359 3.981 4.340 0.000 0.000 0.219 60 L C 2.378 179.312 176.870 0.106 0.000 1.077 60 L CA 2.133 57.020 54.840 0.080 0.000 0.773 60 L CB -0.497 41.599 42.059 0.062 0.000 0.892 60 L HN 0.641 nan 8.230 nan 0.000 0.436 61 H N -0.472 118.618 119.070 0.033 0.000 2.325 61 H HA -0.277 4.279 4.556 0.000 0.000 0.293 61 H C 2.018 177.376 175.328 0.049 0.000 1.106 61 H CA 2.227 58.294 56.048 0.032 0.000 1.247 61 H CB -0.221 29.559 29.762 0.031 0.000 1.359 61 H HN 0.498 nan 8.280 nan 0.000 0.488 62 A N 0.274 123.143 122.820 0.082 0.000 1.930 62 A HA -0.153 4.167 4.320 0.000 0.000 0.217 62 A C 2.489 180.158 177.584 0.142 0.000 1.175 62 A CA 1.560 53.642 52.037 0.076 0.000 0.627 62 A CB -0.624 18.472 19.000 0.160 0.000 0.815 62 A HN 0.486 nan 8.150 nan 0.000 0.443 63 R N -0.513 120.048 120.500 0.102 0.000 2.073 63 R HA -0.109 4.231 4.340 0.000 0.000 0.234 63 R C 2.436 178.619 176.300 -0.194 0.000 1.134 63 R CA 1.688 57.635 56.100 -0.255 0.000 0.952 63 R CB -0.198 29.909 30.300 -0.322 0.000 0.850 63 R HN 0.517 nan 8.270 nan 0.000 0.433 64 R N -0.180 120.248 120.500 -0.120 0.000 2.090 64 R HA -0.086 4.254 4.340 0.000 0.000 0.228 64 R C 2.203 178.433 176.300 -0.116 0.000 1.110 64 R CA 0.769 56.807 56.100 -0.104 0.000 0.973 64 R CB -0.312 29.951 30.300 -0.061 0.000 0.869 64 R HN 0.153 nan 8.270 nan 0.000 0.440 65 L N 0.521 121.640 121.223 -0.175 0.000 2.141 65 L HA -0.098 4.242 4.340 0.000 0.000 0.209 65 L C 1.909 178.726 176.870 -0.088 0.000 1.094 65 L CA 1.478 56.211 54.840 -0.179 0.000 0.763 65 L CB -0.029 41.849 42.059 -0.302 0.000 0.908 65 L HN -0.069 nan 8.230 nan 0.000 0.437 66 V N -1.513 118.366 119.914 -0.059 0.000 2.725 66 V HA -0.094 4.026 4.120 0.000 0.000 0.247 66 V C 2.097 178.165 176.094 -0.045 0.000 1.058 66 V CA 0.523 62.806 62.300 -0.027 0.000 1.080 66 V CB -0.068 31.811 31.823 0.093 0.000 0.713 66 V HN 0.282 nan 8.190 nan 0.000 0.465 67 L N 0.221 121.397 121.223 -0.079 0.000 2.549 67 L HA -0.040 4.300 4.340 0.000 0.000 0.230 67 L C 2.334 179.185 176.870 -0.032 0.000 1.162 67 L CA 1.568 56.363 54.840 -0.074 0.000 0.834 67 L CB -0.791 41.206 42.059 -0.103 0.000 0.947 67 L HN 0.244 nan 8.230 nan 0.000 0.452 68 R N -0.828 119.660 120.500 -0.020 0.000 2.056 68 R HA -0.096 4.244 4.340 0.000 0.000 0.227 68 R C 1.765 178.091 176.300 0.042 0.000 1.149 68 R CA 1.541 57.647 56.100 0.010 0.000 0.937 68 R CB -0.405 29.904 30.300 0.015 0.000 0.835 68 R HN 0.320 nan 8.270 nan 0.000 0.430 69 D N 0.909 121.342 120.400 0.055 0.000 2.075 69 D HA -0.049 4.591 4.640 0.000 0.000 0.196 69 D C 0.714 177.077 176.300 0.106 0.000 0.985 69 D CA 0.962 55.035 54.000 0.121 0.000 0.834 69 D CB -0.328 40.534 40.800 0.103 0.000 0.987 69 D HN 0.019 nan 8.370 nan 0.000 0.452 70 L N 1.220 122.475 121.223 0.054 0.000 2.410 70 L HA 0.078 4.418 4.340 0.000 0.000 0.273 70 L C 1.303 178.189 176.870 0.027 0.000 1.152 70 L CA -0.063 54.806 54.840 0.049 0.000 0.855 70 L CB 0.848 42.920 42.059 0.023 0.000 1.129 70 L HN -0.098 nan 8.230 nan 0.000 0.463 71 Q N 0.708 120.527 119.800 0.031 0.000 2.396 71 Q HA 0.030 4.370 4.340 0.000 0.000 0.209 71 Q C -0.051 175.947 176.000 -0.002 0.000 0.906 71 Q CA 0.186 55.998 55.803 0.015 0.000 0.927 71 Q CB 0.352 29.105 28.738 0.025 0.000 1.069 71 Q HN 0.591 nan 8.270 nan 0.000 0.523 72 D N -0.988 119.411 120.400 -0.002 0.000 2.304 72 D HA 0.043 4.683 4.640 0.000 0.000 0.250 72 D C 0.851 177.130 176.300 -0.035 0.000 1.107 72 D CA -0.050 53.942 54.000 -0.014 0.000 0.885 72 D CB 1.647 42.443 40.800 -0.007 0.000 1.192 72 D HN -0.057 nan 8.370 nan 0.000 0.436 73 V N 4.264 124.154 119.914 -0.041 0.000 2.300 73 V HA -0.115 4.005 4.120 0.000 0.000 0.241 73 V C 2.288 178.347 176.094 -0.058 0.000 1.034 73 V CA 1.107 63.370 62.300 -0.063 0.000 1.021 73 V CB -0.639 31.151 31.823 -0.055 0.000 0.662 73 V HN 0.494 nan 8.190 nan 0.000 0.458 74 K N 0.367 120.744 120.400 -0.038 0.000 2.160 74 K HA -0.166 4.154 4.320 0.000 0.000 0.206 74 K C 1.971 178.557 176.600 -0.023 0.000 1.047 74 K CA 1.417 57.687 56.287 -0.029 0.000 0.930 74 K CB -0.568 31.919 32.500 -0.022 0.000 0.720 74 K HN 0.311 nan 8.250 nan 0.000 0.450 75 L N -0.161 121.049 121.223 -0.022 0.000 2.131 75 L HA -0.052 4.288 4.340 0.000 0.000 0.206 75 L C 1.922 178.791 176.870 -0.000 0.000 1.087 75 L CA 1.216 56.051 54.840 -0.009 0.000 0.767 75 L CB -0.605 41.451 42.059 -0.005 0.000 0.917 75 L HN 0.035 nan 8.230 nan 0.000 0.441 76 V N 0.510 120.402 119.914 -0.038 0.000 2.343 76 V HA -0.261 3.859 4.120 0.000 0.000 0.247 76 V C 2.812 178.869 176.094 -0.062 0.000 1.051 76 V CA 1.461 63.712 62.300 -0.081 0.000 1.036 76 V CB -0.415 31.273 31.823 -0.224 0.000 0.654 76 V HN 0.452 nan 8.190 nan 0.000 0.451 77 R N 0.096 120.557 120.500 -0.064 0.000 2.088 77 R HA -0.224 4.116 4.340 0.000 0.000 0.232 77 R C 2.430 178.763 176.300 0.054 0.000 1.136 77 R CA 1.942 58.032 56.100 -0.017 0.000 0.926 77 R CB -0.632 29.653 30.300 -0.025 0.000 0.837 77 R HN 0.423 nan 8.270 nan 0.000 0.429 78 K N 1.200 121.621 120.400 0.034 0.000 2.189 78 K HA -0.190 4.130 4.320 0.000 0.000 0.207 78 K C 2.098 178.747 176.600 0.082 0.000 1.046 78 K CA 1.296 57.609 56.287 0.044 0.000 0.928 78 K CB -0.154 32.359 32.500 0.021 0.000 0.720 78 K HN 0.196 nan 8.250 nan 0.000 0.458 79 L N -0.069 121.228 121.223 0.122 0.000 1.993 79 L HA -0.122 4.218 4.340 0.000 0.000 0.206 79 L C 2.140 179.150 176.870 0.233 0.000 1.074 79 L CA 1.360 56.306 54.840 0.177 0.000 0.746 79 L CB -0.448 41.752 42.059 0.235 0.000 0.896 79 L HN 0.216 nan 8.230 nan 0.000 0.435 80 F N 0.992 120.932 119.950 -0.017 0.000 2.026 80 F HA -0.277 4.250 4.527 0.000 0.000 0.296 80 F C 1.051 176.846 175.800 -0.009 0.000 1.133 80 F CA 1.175 59.164 58.000 -0.018 0.000 1.188 80 F CB -0.275 38.711 39.000 -0.024 0.000 0.968 80 F HN 0.359 nan 8.300 nan 0.000 0.476 81 D N -0.206 120.313 120.400 0.197 0.000 2.943 81 D HA 0.151 4.791 4.640 0.000 0.000 0.249 81 D C 0.207 176.541 176.300 0.057 0.000 1.231 81 D CA 0.128 54.185 54.000 0.094 0.000 0.979 81 D CB 0.540 41.389 40.800 0.081 0.000 1.053 81 D HN 0.543 nan 8.370 nan 0.000 0.504 82 E N -0.538 119.690 120.200 0.046 0.000 1.257 82 E HA -0.061 4.289 4.350 0.000 0.000 0.203 82 E C 0.409 177.021 176.600 0.020 0.000 0.923 82 E CA 0.030 56.445 56.400 0.025 0.000 0.933 82 E CB 0.117 29.836 29.700 0.031 0.000 4.663 82 E HN 0.101 nan 8.360 nan 0.000 0.640 83 I N 0.750 121.351 120.570 0.051 0.000 3.523 83 I HA 0.252 4.422 4.170 0.000 0.000 0.244 83 I C 2.518 178.711 176.117 0.126 0.000 1.110 83 I CA 1.199 62.555 61.300 0.093 0.000 1.517 83 I CB -1.335 36.752 38.000 0.144 0.000 1.505 83 I HN 0.132 nan 8.210 nan 0.000 0.460 84 A N 2.188 125.069 122.820 0.101 0.000 1.958 84 A HA -0.159 4.161 4.320 0.000 0.000 0.221 84 A C -0.101 177.513 177.584 0.050 0.000 1.178 84 A CA 2.157 54.236 52.037 0.071 0.000 0.642 84 A CB -2.106 16.788 19.000 -0.175 0.000 0.816 84 A HN 0.301 nan 8.150 nan 0.000 0.453 85 P HA -0.181 nan 4.420 nan 0.000 0.215 85 P C 0.956 178.210 177.300 -0.077 0.000 1.157 85 P CA 1.357 64.433 63.100 -0.039 0.000 0.868 85 P CB -0.213 31.465 31.700 -0.038 0.000 0.788 86 R N -2.020 118.375 120.500 -0.176 0.000 2.397 86 R HA -0.099 4.241 4.340 0.000 0.000 0.213 86 R C 0.728 176.705 176.300 -0.537 0.000 1.102 86 R CA 1.018 56.895 56.100 -0.373 0.000 1.040 86 R CB -0.763 29.227 30.300 -0.516 0.000 0.844 86 R HN 0.381 nan 8.270 nan 0.000 0.478 87 Y N -1.073 119.236 120.300 0.016 0.000 2.499 87 Y HA 0.218 4.768 4.550 0.000 0.000 0.253 87 Y C 1.873 177.786 175.900 0.021 0.000 1.105 87 Y CA -0.998 57.131 58.100 0.048 0.000 1.240 87 Y CB 0.089 38.668 38.460 0.199 0.000 1.289 87 Y HN -0.155 nan 8.280 nan 0.000 0.534 88 R N 1.268 121.825 120.500 0.095 0.000 2.257 88 R HA -0.228 4.112 4.340 0.000 0.000 0.265 88 R C -0.268 176.046 176.300 0.023 0.000 1.191 88 R CA 2.159 58.278 56.100 0.031 0.000 1.010 88 R CB -0.229 30.066 30.300 -0.009 0.000 0.883 88 R HN 0.333 nan 8.270 nan 0.000 0.473 89 D N -0.533 119.882 120.400 0.025 0.000 2.440 89 D HA 0.051 4.691 4.640 0.000 0.000 0.216 89 D C -0.073 176.227 176.300 -0.002 0.000 1.150 89 D CA -0.079 53.925 54.000 0.006 0.000 0.832 89 D CB 0.280 41.077 40.800 -0.006 0.000 0.992 89 D HN 0.127 nan 8.370 nan 0.000 0.502 90 R N 1.615 122.117 120.500 0.003 0.000 2.265 90 R HA 0.190 4.530 4.340 0.000 0.000 0.328 90 R C -0.284 175.923 176.300 -0.155 0.000 0.969 90 R CA -0.365 55.681 56.100 -0.088 0.000 0.832 90 R CB 0.865 31.093 30.300 -0.119 0.000 1.139 90 R HN -0.127 nan 8.270 nan 0.000 0.457 91 Q N 3.636 123.373 119.800 -0.106 0.000 2.678 91 Q HA 0.233 4.573 4.340 0.000 0.000 0.222 91 Q C -0.369 175.577 176.000 -0.091 0.000 1.281 91 Q CA 0.499 56.281 55.803 -0.036 0.000 0.994 91 Q CB 0.560 29.301 28.738 0.006 0.000 1.452 91 Q HN 0.993 nan 8.270 nan 0.000 0.570 92 G N 1.228 109.921 108.800 -0.177 0.000 2.746 92 G HA2 -0.027 3.933 3.960 0.000 0.000 0.685 92 G HA3 -0.027 3.933 3.960 0.000 0.000 0.685 92 G C 0.217 174.836 174.900 -0.469 0.000 1.350 92 G CA -0.355 44.669 45.100 -0.126 0.000 0.837 92 G HN 1.179 nan 8.290 nan 0.000 0.564 93 G N -1.257 107.448 108.800 -0.159 0.000 2.374 93 G HA2 -0.008 3.952 3.960 0.000 0.000 0.289 93 G HA3 -0.008 3.952 3.960 0.000 0.000 0.289 93 G C 0.427 175.157 174.900 -0.283 0.000 1.004 93 G CA 1.205 46.222 45.100 -0.138 0.000 1.292 93 G HN 1.791 nan 8.290 nan 0.000 0.502 94 Y N -0.432 119.770 120.300 -0.163 0.000 2.482 94 Y HA 0.386 4.936 4.550 0.000 0.000 0.270 94 Y C 1.875 177.636 175.900 -0.233 0.000 1.152 94 Y CA 0.491 58.381 58.100 -0.350 0.000 1.292 94 Y CB 0.527 38.620 38.460 -0.611 0.000 1.070 94 Y HN 0.417 nan 8.280 nan 0.000 0.528 95 T N 0.882 115.456 114.554 0.034 0.000 2.887 95 T HA 0.575 4.925 4.350 0.000 0.000 0.288 95 T C -1.037 173.676 174.700 0.022 0.000 1.021 95 T CA -0.765 61.352 62.100 0.027 0.000 1.000 95 T CB 1.324 70.210 68.868 0.030 0.000 1.034 95 T HN 0.120 nan 8.240 nan 0.000 0.467 96 R N 2.801 123.317 120.500 0.027 0.000 2.740 96 R HA 0.778 5.118 4.340 0.000 0.000 0.282 96 R C -1.889 174.423 176.300 0.019 0.000 0.969 96 R CA -0.663 55.449 56.100 0.020 0.000 0.918 96 R CB 1.711 32.026 30.300 0.025 0.000 1.175 96 R HN 0.476 nan 8.270 nan 0.000 0.464 97 V N 5.912 125.834 119.914 0.012 0.000 2.488 97 V HA 0.389 4.509 4.120 0.000 0.000 0.293 97 V C -0.662 175.436 176.094 0.007 0.000 1.027 97 V CA -0.696 61.609 62.300 0.009 0.000 0.862 97 V CB 1.577 33.403 31.823 0.004 0.000 1.008 97 V HN 0.599 nan 8.190 nan 0.000 0.428 98 L N 5.231 126.459 121.223 0.008 0.000 2.342 98 L HA 0.716 5.056 4.340 0.000 0.000 0.271 98 L C -0.245 176.627 176.870 0.004 0.000 1.008 98 L CA -1.027 53.817 54.840 0.006 0.000 0.818 98 L CB 2.270 44.333 42.059 0.007 0.000 1.296 98 L HN 0.509 nan 8.230 nan 0.000 0.427 99 K N 3.075 123.477 120.400 0.003 0.000 2.156 99 K HA 0.529 4.849 4.320 0.000 0.000 0.271 99 K C -0.967 175.634 176.600 0.002 0.000 0.995 99 K CA -0.670 55.619 56.287 0.002 0.000 0.890 99 K CB 1.881 34.382 32.500 0.001 0.000 1.073 99 K HN 0.283 nan 8.250 nan 0.000 0.454 100 L N 1.615 122.839 121.223 0.001 0.000 2.334 100 L HA 0.448 4.788 4.340 0.000 0.000 0.277 100 L C 0.832 177.702 176.870 0.001 0.000 1.075 100 L CA -0.833 54.008 54.840 0.001 0.000 0.804 100 L CB 0.396 42.455 42.059 0.001 0.000 1.174 100 L HN 0.852 nan 8.230 nan 0.000 0.438 101 A N 2.356 125.177 122.820 0.001 0.000 2.386 101 A HA 0.404 4.724 4.320 0.000 0.000 0.246 101 A C 0.073 177.657 177.584 0.000 0.000 1.089 101 A CA -0.044 51.994 52.037 0.000 0.000 0.790 101 A CB -0.095 18.905 19.000 0.001 0.000 1.042 101 A HN 0.868 nan 8.150 nan 0.000 0.497 102 E N -0.731 119.469 120.200 -0.000 0.000 7.527 102 E HA -0.108 4.242 4.350 0.000 0.000 0.389 102 E C -0.778 175.821 176.600 -0.001 0.000 0.568 102 E CA 0.241 56.641 56.400 -0.000 0.000 1.067 102 E CB -0.254 29.446 29.700 -0.000 0.000 0.942 102 E HN 0.758 nan 8.360 nan 0.000 0.262 103 R N 1.835 122.335 120.500 -0.001 0.000 2.607 103 R HA 0.481 4.821 4.340 0.000 0.000 0.261 103 R C 0.374 176.673 176.300 -0.001 0.000 1.051 103 R CA -0.996 55.103 56.100 -0.001 0.000 1.110 103 R CB 0.757 31.057 30.300 -0.001 0.000 1.158 103 R HN 0.344 nan 8.270 nan 0.000 0.543 104 R N 1.292 121.791 120.500 -0.001 0.000 2.351 104 R HA 0.020 4.360 4.340 0.000 0.000 0.318 104 R C -0.425 175.874 176.300 -0.001 0.000 1.055 104 R CA 0.103 56.202 56.100 -0.001 0.000 0.968 104 R CB 0.362 30.662 30.300 -0.002 0.000 0.974 104 R HN 0.361 nan 8.270 nan 0.000 0.439 105 R N 3.232 123.731 120.500 -0.001 0.000 2.351 105 R HA 0.192 4.532 4.340 0.000 0.000 0.321 105 R C 0.544 176.844 176.300 -0.000 0.000 1.182 105 R CA 0.563 56.662 56.100 -0.001 0.000 1.011 105 R CB 0.767 31.066 30.300 -0.001 0.000 1.048 105 R HN 0.956 nan 8.270 nan 0.000 0.490 106 G N 2.125 110.925 108.800 -0.000 0.000 4.199 106 G HA2 -0.114 3.846 3.960 0.000 0.000 0.220 106 G HA3 -0.114 3.846 3.960 0.000 0.000 0.220 106 G C -0.132 174.768 174.900 0.000 0.000 0.841 106 G CA 0.101 45.201 45.100 -0.000 0.000 0.973 106 G HN 0.664 nan 8.290 nan 0.000 0.743 107 D N -1.894 118.506 120.400 -0.000 0.000 4.009 107 D HA 0.115 4.755 4.640 0.000 0.000 0.329 107 D C 1.129 177.428 176.300 -0.000 0.000 0.558 107 D CA 0.847 54.847 54.000 -0.000 0.000 0.776 107 D CB -1.354 39.446 40.800 -0.000 0.000 1.651 107 D HN 1.484 nan 8.370 nan 0.000 0.171 108 G N 0.959 109.759 108.800 -0.001 0.000 2.266 108 G HA2 0.193 4.153 3.960 0.000 0.000 0.269 108 G HA3 0.193 4.153 3.960 0.000 0.000 0.269 108 G C 0.424 175.323 174.900 -0.001 0.000 0.863 108 G CA 0.534 45.634 45.100 -0.001 0.000 1.268 108 G HN 1.180 nan 8.290 nan 0.000 0.426 109 A N 3.119 125.938 122.820 -0.001 0.000 2.288 109 A HA 0.854 5.174 4.320 0.000 0.000 0.320 109 A C -1.163 176.421 177.584 -0.001 0.000 1.217 109 A CA -1.581 50.455 52.037 -0.001 0.000 0.840 109 A CB 1.504 20.503 19.000 -0.002 0.000 1.179 109 A HN 0.394 nan 8.150 nan 0.000 0.504 110 P HA 0.136 nan 4.420 nan 0.000 0.265 110 P C -0.841 176.458 177.300 -0.001 0.000 1.187 110 P CA 0.435 63.534 63.100 -0.001 0.000 0.766 110 P CB 0.691 32.390 31.700 -0.001 0.000 0.820 111 L N 1.976 123.198 121.223 -0.001 0.000 2.346 111 L HA 0.741 5.081 4.340 0.000 0.000 0.274 111 L C 0.322 177.192 176.870 -0.001 0.000 1.007 111 L CA -0.811 54.028 54.840 -0.001 0.000 0.818 111 L CB 2.011 44.069 42.059 -0.002 0.000 1.284 111 L HN 0.450 nan 8.230 nan 0.000 0.424 112 A N 2.726 125.546 122.820 -0.000 0.000 2.479 112 A HA 0.900 5.220 4.320 0.000 0.000 0.296 112 A C -1.323 176.262 177.584 0.002 0.000 1.121 112 A CA -0.517 51.521 52.037 0.001 0.000 0.743 112 A CB 1.997 20.997 19.000 0.001 0.000 1.323 112 A HN 0.585 nan 8.150 nan 0.000 0.415 113 L N -0.934 120.292 121.223 0.005 0.000 2.354 113 L HA 0.933 5.273 4.340 0.000 0.000 0.269 113 L C -1.248 175.630 176.870 0.013 0.000 1.005 113 L CA -0.675 54.170 54.840 0.008 0.000 0.819 113 L CB 2.011 44.075 42.059 0.008 0.000 1.311 113 L HN 0.324 nan 8.230 nan 0.000 0.423 114 V N 2.717 122.642 119.914 0.019 0.000 2.380 114 V HA 0.510 4.630 4.120 0.000 0.000 0.286 114 V C -0.227 175.891 176.094 0.039 0.000 1.015 114 V CA -0.320 61.996 62.300 0.027 0.000 0.834 114 V CB 1.057 32.895 31.823 0.026 0.000 1.009 114 V HN 0.981 nan 8.190 nan 0.000 0.428 115 E N 4.586 124.811 120.200 0.042 0.000 2.264 115 E HA 0.609 4.959 4.350 0.000 0.000 0.260 115 E C -1.235 175.407 176.600 0.070 0.000 0.961 115 E CA -0.903 55.532 56.400 0.057 0.000 0.834 115 E CB 1.958 31.689 29.700 0.051 0.000 1.230 115 E HN 0.557 nan 8.360 nan 0.000 0.412 116 L N 3.119 124.401 121.223 0.100 0.000 2.259 116 L HA 0.233 4.573 4.340 0.000 0.000 0.288 116 L C -0.411 176.571 176.870 0.186 0.000 1.051 116 L CA -0.939 53.986 54.840 0.141 0.000 0.824 116 L CB 1.366 43.548 42.059 0.205 0.000 1.206 116 L HN 0.454 nan 8.230 nan 0.000 0.429 117 V N 3.692 123.691 119.914 0.143 0.000 2.795 117 V HA -0.167 3.953 4.120 0.000 0.000 0.298 117 V C 0.317 176.578 176.094 0.277 0.000 1.107 117 V CA 1.082 63.473 62.300 0.152 0.000 1.270 117 V CB -0.275 31.599 31.823 0.084 0.000 0.831 117 V HN 0.816 nan 8.190 nan 0.000 0.473 118 E N 0.000 120.290 120.200 0.150 0.000 2.725 118 E HA 0.000 4.350 4.350 0.000 0.000 0.291 118 E CA 0.000 56.454 56.400 0.090 0.000 0.976 118 E CB 0.000 29.742 29.700 0.069 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440