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 3f1f_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 0.000 176.105 176.300 -0.324 0.000 0.893 2 R CA 0.000 55.921 56.100 -0.299 0.000 0.921 2 R CB 0.000 30.224 30.300 -0.127 0.000 0.687 3 H N 1.194 120.265 119.070 0.003 0.000 3.591 3 H HA 0.486 5.042 4.556 0.000 0.000 0.197 3 H C 0.793 176.123 175.328 0.003 0.000 1.601 3 H CA -0.037 56.013 56.048 0.003 0.000 1.631 3 H CB 0.182 29.947 29.762 0.005 0.000 0.864 3 H HN 0.384 nan 8.280 nan 0.000 0.846 4 L N -0.441 120.878 121.223 0.160 0.000 4.977 4 L HA -0.340 4.000 4.340 0.000 0.000 0.398 4 L C 1.464 178.363 176.870 0.049 0.000 0.818 4 L CA 1.660 56.547 54.840 0.078 0.000 2.090 4 L CB -1.018 41.075 42.059 0.057 0.000 1.320 4 L HN 0.470 nan 8.230 nan 0.000 0.615 5 K N 1.293 121.722 120.400 0.047 0.000 2.304 5 K HA -0.123 4.197 4.320 0.000 0.000 0.204 5 K C 1.858 178.473 176.600 0.025 0.000 1.044 5 K CA 1.478 57.783 56.287 0.030 0.000 0.932 5 K CB -0.380 32.137 32.500 0.029 0.000 0.735 5 K HN 0.898 nan 8.250 nan 0.000 0.468 6 S N -1.170 114.548 115.700 0.031 0.000 2.138 6 S HA 0.193 4.663 4.470 0.000 0.000 0.186 6 S C 0.938 175.547 174.600 0.015 0.000 1.409 6 S CA 0.120 58.333 58.200 0.021 0.000 2.447 6 S CB -0.555 62.657 63.200 0.021 0.000 0.289 6 S HN 0.322 nan 8.310 nan 0.000 0.349 7 G N -0.956 107.852 108.800 0.014 0.000 2.498 7 G HA2 0.522 4.482 3.960 0.000 0.000 0.301 7 G HA3 0.522 4.482 3.960 0.000 0.000 0.301 7 G C -0.869 174.037 174.900 0.011 0.000 1.577 7 G CA -0.369 44.736 45.100 0.010 0.000 0.868 7 G HN 0.747 nan 8.290 nan 0.000 0.599 8 R N -0.503 120.002 120.500 0.010 0.000 4.168 8 R HA -0.079 4.261 4.340 0.000 0.000 0.349 8 R C -1.076 175.236 176.300 0.020 0.000 0.241 8 R CA 0.822 56.930 56.100 0.014 0.000 1.139 8 R CB -0.537 29.775 30.300 0.021 0.000 1.201 8 R HN 1.386 nan 8.270 nan 0.000 0.453 9 K N 0.802 121.219 120.400 0.028 0.000 2.578 9 K HA 0.763 5.083 4.320 0.000 0.000 0.287 9 K C -1.729 174.900 176.600 0.048 0.000 1.010 9 K CA -0.622 55.683 56.287 0.031 0.000 0.889 9 K CB 1.626 34.140 32.500 0.023 0.000 1.514 9 K HN 0.664 nan 8.250 nan 0.000 0.424 10 L N -2.336 118.910 121.223 0.038 0.000 3.580 10 L HA 0.400 4.740 4.340 0.000 0.000 0.225 10 L C -1.486 175.389 176.870 0.008 0.000 1.011 10 L CA -0.960 53.900 54.840 0.034 0.000 1.046 10 L CB 0.254 42.335 42.059 0.037 0.000 1.522 10 L HN 0.866 nan 8.230 nan 0.000 0.413 11 N N 0.738 119.431 118.700 -0.011 0.000 2.645 11 N HA 0.618 5.358 4.740 0.000 0.000 0.308 11 N C 0.008 175.493 175.510 -0.042 0.000 1.335 11 N CA 0.312 53.354 53.050 -0.013 0.000 0.909 11 N CB 0.825 39.309 38.487 -0.004 0.000 1.109 11 N HN 0.816 nan 8.380 nan 0.000 0.555 12 R N -1.838 118.655 120.500 -0.012 0.000 3.699 12 R HA -0.283 4.057 4.340 0.000 0.000 0.539 12 R C -0.435 175.880 176.300 0.026 0.000 0.241 12 R CA 1.710 57.812 56.100 0.004 0.000 1.674 12 R CB -1.443 28.761 30.300 -0.159 0.000 0.975 12 R HN 0.941 nan 8.270 nan 0.000 0.578 13 H N -2.069 117.021 119.070 0.034 0.000 2.906 13 H HA 0.494 5.050 4.556 0.000 0.000 0.337 13 H C 0.975 176.285 175.328 -0.030 0.000 1.257 13 H CA -0.260 55.788 56.048 -0.000 0.000 1.192 13 H CB 0.793 30.563 29.762 0.014 0.000 1.912 13 H HN 0.578 nan 8.280 nan 0.000 0.573 14 S N 0.486 116.356 115.700 0.284 0.000 2.401 14 S HA -0.314 4.156 4.470 0.000 0.000 0.236 14 S C 1.822 176.460 174.600 0.064 0.000 1.058 14 S CA 2.811 61.086 58.200 0.125 0.000 1.151 14 S CB -1.439 61.826 63.200 0.107 0.000 1.049 14 S HN 0.819 nan 8.310 nan 0.000 0.432 15 S N 1.661 117.467 115.700 0.177 0.000 2.329 15 S HA -0.134 4.336 4.470 0.000 0.000 0.215 15 S C 1.932 176.488 174.600 -0.073 0.000 1.031 15 S CA 1.200 59.438 58.200 0.063 0.000 0.985 15 S CB -1.440 61.849 63.200 0.148 0.000 0.917 15 S HN 0.756 nan 8.310 nan 0.000 0.441 16 H N 2.274 121.137 119.070 -0.346 0.000 2.496 16 H HA -0.048 4.508 4.556 0.000 0.000 0.296 16 H C 2.199 177.297 175.328 -0.382 0.000 1.107 16 H CA 2.068 57.863 56.048 -0.423 0.000 1.263 16 H CB -0.278 29.058 29.762 -0.711 0.000 1.369 16 H HN 0.545 nan 8.280 nan 0.000 0.541 17 R N -0.236 119.974 120.500 -0.483 0.000 2.090 17 R HA -0.009 4.331 4.340 0.000 0.000 0.219 17 R C 2.384 178.193 176.300 -0.819 0.000 1.100 17 R CA 0.783 56.486 56.100 -0.661 0.000 0.991 17 R CB -0.269 29.748 30.300 -0.471 0.000 0.893 17 R HN 0.383 nan 8.270 nan 0.000 0.443 18 L N 1.145 122.076 121.223 -0.486 0.000 1.989 18 L HA -0.105 4.235 4.340 0.000 0.000 0.211 18 L C 2.133 178.787 176.870 -0.360 0.000 1.071 18 L CA 2.560 57.174 54.840 -0.376 0.000 0.749 18 L CB -1.384 40.599 42.059 -0.126 0.000 0.890 18 L HN 0.343 nan 8.230 nan 0.000 0.431 19 A N 0.126 122.796 122.820 -0.251 0.000 1.978 19 A HA -0.251 4.069 4.320 0.000 0.000 0.220 19 A C 2.275 179.729 177.584 -0.217 0.000 1.170 19 A CA 1.862 53.804 52.037 -0.158 0.000 0.636 19 A CB -0.828 18.126 19.000 -0.076 0.000 0.810 19 A HN 0.580 nan 8.150 nan 0.000 0.448 20 L N -1.190 119.789 121.223 -0.407 0.000 2.017 20 L HA -0.163 4.177 4.340 0.000 0.000 0.208 20 L C 2.365 179.106 176.870 -0.215 0.000 1.073 20 L CA 1.959 56.578 54.840 -0.370 0.000 0.745 20 L CB -0.675 41.050 42.059 -0.556 0.000 0.894 20 L HN 0.555 nan 8.230 nan 0.000 0.432 21 Y N -0.639 119.432 120.300 -0.382 0.000 2.181 21 Y HA -0.234 4.316 4.550 0.000 0.000 0.288 21 Y C 2.717 178.401 175.900 -0.361 0.000 1.146 21 Y CA 0.821 58.564 58.100 -0.596 0.000 1.164 21 Y CB -0.275 37.381 38.460 -1.339 0.000 0.982 21 Y HN 0.151 nan 8.280 nan 0.000 0.515 22 R N 0.454 120.918 120.500 -0.060 0.000 2.097 22 R HA -0.197 4.143 4.340 0.000 0.000 0.236 22 R C 1.887 178.254 176.300 0.112 0.000 1.135 22 R CA 1.871 58.068 56.100 0.162 0.000 0.934 22 R CB -0.574 29.800 30.300 0.123 0.000 0.846 22 R HN 0.346 nan 8.270 nan 0.000 0.431 23 N N 0.758 119.481 118.700 0.038 0.000 2.137 23 N HA -0.184 4.556 4.740 0.000 0.000 0.190 23 N C 1.787 177.328 175.510 0.051 0.000 1.017 23 N CA 1.303 54.374 53.050 0.035 0.000 0.859 23 N CB -0.235 38.257 38.487 0.009 0.000 1.002 23 N HN 0.361 nan 8.380 nan 0.000 0.428 24 Q N -0.059 119.775 119.800 0.057 0.000 2.083 24 Q HA 0.062 4.402 4.340 0.000 0.000 0.198 24 Q C 2.095 178.154 176.000 0.098 0.000 0.969 24 Q CA 1.259 57.106 55.803 0.073 0.000 0.838 24 Q CB -0.145 28.637 28.738 0.074 0.000 0.900 24 Q HN 0.413 nan 8.270 nan 0.000 0.436 25 A N 1.728 124.642 122.820 0.156 0.000 1.883 25 A HA -0.253 4.067 4.320 0.000 0.000 0.217 25 A C 1.963 179.604 177.584 0.094 0.000 1.186 25 A CA 1.713 53.856 52.037 0.177 0.000 0.624 25 A CB -0.423 18.773 19.000 0.327 0.000 0.822 25 A HN 0.213 nan 8.150 nan 0.000 0.444 26 K N -0.242 120.209 120.400 0.084 0.000 2.015 26 K HA -0.164 4.156 4.320 0.000 0.000 0.216 26 K C 2.384 178.975 176.600 -0.015 0.000 1.052 26 K CA 1.884 58.189 56.287 0.031 0.000 0.937 26 K CB -0.371 32.148 32.500 0.032 0.000 0.719 26 K HN 0.430 nan 8.250 nan 0.000 0.446 27 S N 1.202 116.901 115.700 -0.001 0.000 2.382 27 S HA -0.081 4.389 4.470 0.000 0.000 0.228 27 S C 1.710 176.299 174.600 -0.018 0.000 1.027 27 S CA 0.674 58.855 58.200 -0.033 0.000 0.991 27 S CB -0.174 63.066 63.200 0.066 0.000 0.823 27 S HN 0.241 nan 8.310 nan 0.000 0.469 28 L N 1.556 122.800 121.223 0.035 0.000 2.017 28 L HA -0.005 4.335 4.340 0.000 0.000 0.208 28 L C 1.764 178.646 176.870 0.020 0.000 1.073 28 L CA 1.731 56.602 54.840 0.052 0.000 0.745 28 L CB -0.775 41.322 42.059 0.064 0.000 0.894 28 L HN 0.359 nan 8.230 nan 0.000 0.432 29 L N -0.969 120.252 121.223 -0.004 0.000 2.551 29 L HA -0.129 4.211 4.340 0.000 0.000 0.228 29 L C 2.150 178.978 176.870 -0.069 0.000 1.153 29 L CA 0.493 55.318 54.840 -0.024 0.000 0.851 29 L CB -0.483 41.558 42.059 -0.030 0.000 0.959 29 L HN 0.271 nan 8.230 nan 0.000 0.451 30 T N -2.424 112.041 114.554 -0.148 0.000 2.953 30 T HA 0.001 4.351 4.350 0.000 0.000 0.247 30 T C 1.606 176.142 174.700 -0.272 0.000 1.029 30 T CA 0.719 62.644 62.100 -0.291 0.000 1.144 30 T CB 0.066 68.620 68.868 -0.524 0.000 0.870 30 T HN 0.303 nan 8.240 nan 0.000 0.446 31 H N -0.379 118.706 119.070 0.025 0.000 2.648 31 H HA 0.348 4.904 4.556 0.000 0.000 0.265 31 H C 2.091 177.435 175.328 0.027 0.000 0.961 31 H CA 0.637 56.699 56.048 0.023 0.000 1.185 31 H CB 0.199 29.974 29.762 0.022 0.000 1.449 31 H HN 0.534 nan 8.280 nan 0.000 0.523 32 G N 1.265 110.134 108.800 0.116 0.000 2.779 32 G HA2 -0.362 3.598 3.960 0.000 0.000 0.230 32 G HA3 -0.362 3.598 3.960 0.000 0.000 0.230 32 G C 0.526 175.484 174.900 0.097 0.000 1.243 32 G CA 0.574 45.732 45.100 0.096 0.000 0.769 32 G HN 0.355 nan 8.290 nan 0.000 0.516 33 R N 0.189 120.751 120.500 0.103 0.000 2.540 33 R HA 0.841 5.181 4.340 0.000 0.000 0.287 33 R C -0.095 176.258 176.300 0.087 0.000 0.980 33 R CA -0.430 55.717 56.100 0.078 0.000 0.966 33 R CB 1.396 31.728 30.300 0.054 0.000 1.106 33 R HN 0.272 nan 8.270 nan 0.000 0.480 34 I N 0.927 121.536 120.570 0.065 0.000 2.775 34 I HA 0.263 4.433 4.170 0.000 0.000 0.295 34 I C -0.781 175.360 176.117 0.040 0.000 1.287 34 I CA -0.538 60.800 61.300 0.063 0.000 1.029 34 I CB 2.389 40.435 38.000 0.078 0.000 1.282 34 I HN 0.749 nan 8.210 nan 0.000 0.426 35 T N 1.147 115.720 114.554 0.031 0.000 2.809 35 T HA 0.832 5.182 4.350 0.000 0.000 0.284 35 T C -0.187 174.526 174.700 0.021 0.000 0.992 35 T CA -0.608 61.505 62.100 0.021 0.000 0.957 35 T CB 1.905 70.781 68.868 0.013 0.000 0.942 35 T HN 0.820 nan 8.240 nan 0.000 0.439 36 T N -1.050 113.515 114.554 0.019 0.000 2.647 36 T HA 0.684 5.034 4.350 0.000 0.000 0.295 36 T C -0.019 174.689 174.700 0.013 0.000 1.126 36 T CA -0.509 61.601 62.100 0.018 0.000 1.040 36 T CB 0.948 69.829 68.868 0.022 0.000 1.472 36 T HN 0.866 nan 8.240 nan 0.000 0.500 37 T N 0.354 114.915 114.554 0.012 0.000 2.916 37 T HA 0.321 4.671 4.350 0.000 0.000 0.303 37 T C 1.690 176.395 174.700 0.009 0.000 1.025 37 T CA -0.259 61.846 62.100 0.010 0.000 1.142 37 T CB 0.592 69.465 68.868 0.009 0.000 0.947 37 T HN 0.566 nan 8.240 nan 0.000 0.544 38 V N 4.477 124.395 119.914 0.006 0.000 2.252 38 V HA -0.194 3.926 4.120 0.000 0.000 0.255 38 V C -0.268 175.827 176.094 0.002 0.000 1.071 38 V CA 2.329 64.631 62.300 0.003 0.000 1.050 38 V CB -1.672 30.152 31.823 0.002 0.000 0.654 38 V HN 0.778 nan 8.190 nan 0.000 0.448 39 P HA -0.186 nan 4.420 nan 0.000 0.210 39 P C 1.687 178.991 177.300 0.007 0.000 1.185 39 P CA 1.664 64.767 63.100 0.006 0.000 0.924 39 P CB -0.181 31.526 31.700 0.011 0.000 0.786 40 K N -0.477 119.934 120.400 0.018 0.000 2.089 40 K HA -0.208 4.112 4.320 0.000 0.000 0.210 40 K C 2.155 178.759 176.600 0.007 0.000 1.048 40 K CA 1.855 58.162 56.287 0.034 0.000 0.926 40 K CB -0.956 31.566 32.500 0.035 0.000 0.714 40 K HN 0.077 nan 8.250 nan 0.000 0.448 41 A N 2.110 124.932 122.820 0.003 0.000 1.851 41 A HA -0.237 4.083 4.320 0.000 0.000 0.216 41 A C 2.012 179.581 177.584 -0.024 0.000 1.195 41 A CA 1.820 53.854 52.037 -0.004 0.000 0.622 41 A CB -0.470 18.532 19.000 0.002 0.000 0.831 41 A HN 0.222 nan 8.150 nan 0.000 0.444 42 K N -0.923 119.463 120.400 -0.024 0.000 2.113 42 K HA -0.219 4.101 4.320 0.000 0.000 0.208 42 K C 2.113 178.676 176.600 -0.062 0.000 1.047 42 K CA 1.758 58.025 56.287 -0.034 0.000 0.928 42 K CB -0.105 32.380 32.500 -0.023 0.000 0.716 42 K HN 0.578 nan 8.250 nan 0.000 0.446 43 E N 1.125 121.274 120.200 -0.085 0.000 2.016 43 E HA -0.123 4.227 4.350 0.000 0.000 0.190 43 E C 1.810 178.247 176.600 -0.272 0.000 0.985 43 E CA 0.547 56.839 56.400 -0.180 0.000 0.802 43 E CB -0.206 29.377 29.700 -0.194 0.000 0.762 43 E HN 0.080 nan 8.360 nan 0.000 0.448 44 L N 1.433 122.502 121.223 -0.256 0.000 2.137 44 L HA -0.249 4.091 4.340 0.000 0.000 0.213 44 L C 2.186 179.030 176.870 -0.042 0.000 1.085 44 L CA 1.995 56.726 54.840 -0.182 0.000 0.760 44 L CB -0.769 41.258 42.059 -0.054 0.000 0.893 44 L HN 0.216 nan 8.230 nan 0.000 0.434 45 R N -0.307 120.164 120.500 -0.048 0.000 2.143 45 R HA -0.219 4.121 4.340 0.000 0.000 0.239 45 R C 2.241 178.534 176.300 -0.011 0.000 1.126 45 R CA 2.442 58.527 56.100 -0.025 0.000 0.927 45 R CB -0.789 29.486 30.300 -0.041 0.000 0.860 45 R HN 0.509 nan 8.270 nan 0.000 0.433 46 G N -0.292 108.493 108.800 -0.025 0.000 2.434 46 G HA2 -0.304 3.656 3.960 0.000 0.000 0.214 46 G HA3 -0.304 3.656 3.960 0.000 0.000 0.214 46 G C 1.307 176.232 174.900 0.042 0.000 1.202 46 G CA 0.608 45.703 45.100 -0.009 0.000 0.788 46 G HN 0.432 nan 8.290 nan 0.000 0.539 47 F N 1.285 121.161 119.950 -0.125 0.000 2.082 47 F HA -0.243 4.284 4.527 0.000 0.000 0.298 47 F C 2.687 178.493 175.800 0.010 0.000 1.091 47 F CA 1.942 59.890 58.000 -0.086 0.000 1.230 47 F CB -0.442 38.434 39.000 -0.206 0.000 0.983 47 F HN 0.026 nan 8.300 nan 0.000 0.485 48 V N 0.296 120.258 119.914 0.079 0.000 2.244 48 V HA -0.312 3.808 4.120 0.000 0.000 0.244 48 V C 2.194 178.276 176.094 -0.019 0.000 1.042 48 V CA 2.231 64.534 62.300 0.005 0.000 1.006 48 V CB -0.720 31.138 31.823 0.058 0.000 0.641 48 V HN 0.277 nan 8.190 nan 0.000 0.446 49 D N -0.583 119.847 120.400 0.050 0.000 2.177 49 D HA -0.288 4.352 4.640 0.000 0.000 0.189 49 D C 2.005 178.390 176.300 0.141 0.000 1.002 49 D CA 2.310 56.410 54.000 0.166 0.000 0.845 49 D CB -0.590 40.261 40.800 0.086 0.000 0.960 49 D HN 0.724 nan 8.370 nan 0.000 0.447 50 H N -0.181 118.874 119.070 -0.026 0.000 2.431 50 H HA -0.148 4.408 4.556 0.000 0.000 0.297 50 H C 2.059 177.335 175.328 -0.086 0.000 1.115 50 H CA 1.454 57.463 56.048 -0.065 0.000 1.277 50 H CB -0.412 29.268 29.762 -0.137 0.000 1.372 50 H HN 0.089 nan 8.280 nan 0.000 0.516 51 L N -0.193 120.869 121.223 -0.269 0.000 1.988 51 L HA -0.150 4.190 4.340 0.000 0.000 0.207 51 L C 2.407 179.089 176.870 -0.314 0.000 1.071 51 L CA 1.087 55.726 54.840 -0.336 0.000 0.744 51 L CB -0.547 41.351 42.059 -0.268 0.000 0.893 51 L HN 0.338 nan 8.230 nan 0.000 0.433 52 I N -0.411 120.009 120.570 -0.250 0.000 2.074 52 I HA -0.433 3.737 4.170 0.000 0.000 0.238 52 I C 2.594 178.469 176.117 -0.404 0.000 1.037 52 I CA 2.024 63.111 61.300 -0.356 0.000 1.301 52 I CB -1.567 36.154 38.000 -0.465 0.000 1.016 52 I HN 0.489 nan 8.210 nan 0.000 0.400 53 H N 0.652 119.480 119.070 -0.403 0.000 2.489 53 H HA -0.161 4.395 4.556 0.000 0.000 0.295 53 H C 2.103 177.307 175.328 -0.207 0.000 1.082 53 H CA 1.306 57.205 56.048 -0.248 0.000 1.295 53 H CB 0.040 29.848 29.762 0.077 0.000 1.380 53 H HN 0.193 nan 8.280 nan 0.000 0.548 54 L N 0.472 121.612 121.223 -0.138 0.000 2.095 54 L HA 0.067 4.407 4.340 0.000 0.000 0.204 54 L C 2.676 179.487 176.870 -0.098 0.000 1.080 54 L CA 1.537 56.296 54.840 -0.135 0.000 0.759 54 L CB -0.751 41.121 42.059 -0.310 0.000 0.914 54 L HN 0.246 nan 8.230 nan 0.000 0.439 55 A N -1.243 121.405 122.820 -0.286 0.000 2.066 55 A HA -0.187 4.133 4.320 0.000 0.000 0.218 55 A C 2.258 179.756 177.584 -0.143 0.000 1.157 55 A CA 1.375 53.136 52.037 -0.460 0.000 0.670 55 A CB -0.425 17.918 19.000 -1.095 0.000 0.804 55 A HN 0.341 nan 8.150 nan 0.000 0.453 56 K N 0.050 120.321 120.400 -0.216 0.000 2.147 56 K HA -0.066 4.254 4.320 0.000 0.000 0.205 56 K C 1.520 178.060 176.600 -0.099 0.000 1.049 56 K CA 0.707 56.871 56.287 -0.205 0.000 0.936 56 K CB -0.114 32.145 32.500 -0.402 0.000 0.722 56 K HN 0.484 nan 8.250 nan 0.000 0.446 57 R N -1.777 118.692 120.500 -0.051 0.000 2.697 57 R HA 0.117 4.457 4.340 0.000 0.000 0.262 57 R C 0.913 177.279 176.300 0.109 0.000 1.255 57 R CA 0.708 56.823 56.100 0.026 0.000 1.136 57 R CB 0.509 30.842 30.300 0.056 0.000 1.169 57 R HN 0.294 nan 8.270 nan 0.000 0.594 58 G N -0.371 108.473 108.800 0.074 0.000 2.849 58 G HA2 -0.047 3.913 3.960 0.000 0.000 0.202 58 G HA3 -0.047 3.913 3.960 0.000 0.000 0.202 58 G C -0.658 174.220 174.900 -0.037 0.000 1.138 58 G CA 0.108 45.222 45.100 0.024 0.000 0.692 58 G HN 0.752 nan 8.290 nan 0.000 0.786 59 D N 2.014 122.418 120.400 0.006 0.000 2.703 59 D HA -0.111 4.529 4.640 0.000 0.000 0.225 59 D C 1.952 178.240 176.300 -0.019 0.000 1.119 59 D CA 0.228 54.231 54.000 0.006 0.000 0.845 59 D CB 0.562 41.397 40.800 0.058 0.000 1.182 59 D HN 0.478 nan 8.370 nan 0.000 0.493 60 L N 0.450 121.640 121.223 -0.054 0.000 2.261 60 L HA -0.218 4.122 4.340 0.000 0.000 0.216 60 L C 2.275 179.140 176.870 -0.007 0.000 1.114 60 L CA 1.134 55.919 54.840 -0.092 0.000 0.777 60 L CB -0.670 41.343 42.059 -0.077 0.000 0.910 60 L HN 0.574 nan 8.230 nan 0.000 0.440 61 H N 1.444 120.493 119.070 -0.035 0.000 2.287 61 H HA -0.270 4.286 4.556 0.000 0.000 0.292 61 H C 2.145 177.487 175.328 0.024 0.000 1.068 61 H CA 2.422 58.469 56.048 -0.001 0.000 1.192 61 H CB -0.022 29.744 29.762 0.006 0.000 1.360 61 H HN 0.506 nan 8.280 nan 0.000 0.516 62 A N 1.303 124.166 122.820 0.072 0.000 2.032 62 A HA -0.210 4.110 4.320 0.000 0.000 0.221 62 A C 2.626 180.278 177.584 0.113 0.000 1.165 62 A CA 1.653 53.719 52.037 0.049 0.000 0.645 62 A CB -0.792 18.304 19.000 0.160 0.000 0.807 62 A HN 0.563 nan 8.150 nan 0.000 0.453 63 R N -0.428 120.113 120.500 0.069 0.000 2.070 63 R HA -0.132 4.208 4.340 0.000 0.000 0.232 63 R C 2.430 178.782 176.300 0.086 0.000 1.138 63 R CA 1.713 57.864 56.100 0.085 0.000 0.936 63 R CB -0.281 29.838 30.300 -0.302 0.000 0.839 63 R HN 0.541 nan 8.270 nan 0.000 0.429 64 R N 0.380 120.869 120.500 -0.018 0.000 2.105 64 R HA -0.130 4.210 4.340 0.000 0.000 0.239 64 R C 2.406 178.684 176.300 -0.036 0.000 1.135 64 R CA 1.505 57.588 56.100 -0.028 0.000 0.967 64 R CB -0.431 29.838 30.300 -0.052 0.000 0.861 64 R HN 0.309 nan 8.270 nan 0.000 0.442 65 L N 0.049 121.217 121.223 -0.092 0.000 2.012 65 L HA -0.179 4.161 4.340 0.000 0.000 0.210 65 L C 2.398 179.261 176.870 -0.011 0.000 1.073 65 L CA 1.165 55.957 54.840 -0.080 0.000 0.748 65 L CB -0.591 41.387 42.059 -0.134 0.000 0.891 65 L HN 0.059 nan 8.230 nan 0.000 0.431 66 V N -0.032 119.889 119.914 0.012 0.000 2.626 66 V HA -0.218 3.902 4.120 0.000 0.000 0.252 66 V C 2.323 178.437 176.094 0.032 0.000 1.067 66 V CA 0.934 63.234 62.300 -0.001 0.000 1.081 66 V CB -0.141 31.659 31.823 -0.037 0.000 0.686 66 V HN 0.364 nan 8.190 nan 0.000 0.468 67 L N -0.137 121.120 121.223 0.056 0.000 2.353 67 L HA -0.109 4.231 4.340 0.000 0.000 0.220 67 L C 2.476 179.370 176.870 0.040 0.000 1.133 67 L CA 1.627 56.498 54.840 0.052 0.000 0.798 67 L CB -0.639 41.447 42.059 0.045 0.000 0.922 67 L HN 0.366 nan 8.230 nan 0.000 0.445 68 R N -0.545 119.976 120.500 0.035 0.000 2.057 68 R HA -0.107 4.233 4.340 0.000 0.000 0.229 68 R C 1.863 178.205 176.300 0.070 0.000 1.136 68 R CA 1.497 57.624 56.100 0.045 0.000 0.952 68 R CB -0.041 30.283 30.300 0.040 0.000 0.848 68 R HN 0.401 nan 8.270 nan 0.000 0.430 69 D N 0.735 121.186 120.400 0.086 0.000 2.084 69 D HA -0.038 4.602 4.640 0.000 0.000 0.199 69 D C 0.889 177.266 176.300 0.129 0.000 0.981 69 D CA 0.850 54.940 54.000 0.151 0.000 0.841 69 D CB -0.117 40.798 40.800 0.192 0.000 0.997 69 D HN 0.037 nan 8.370 nan 0.000 0.454 70 L N 0.495 121.770 121.223 0.087 0.000 2.472 70 L HA 0.111 4.451 4.340 0.000 0.000 0.260 70 L C 1.214 178.116 176.870 0.054 0.000 1.209 70 L CA 0.041 54.921 54.840 0.065 0.000 0.817 70 L CB 0.512 42.592 42.059 0.035 0.000 1.106 70 L HN -0.114 nan 8.230 nan 0.000 0.479 71 Q N -0.663 119.164 119.800 0.045 0.000 2.171 71 Q HA 0.083 4.423 4.340 0.000 0.000 0.250 71 Q C -0.439 175.580 176.000 0.032 0.000 0.791 71 Q CA -0.062 55.764 55.803 0.039 0.000 0.950 71 Q CB 0.680 29.440 28.738 0.037 0.000 1.151 71 Q HN 0.583 nan 8.270 nan 0.000 0.480 72 D N 0.170 120.587 120.400 0.028 0.000 2.339 72 D HA 0.032 4.672 4.640 0.000 0.000 0.256 72 D C 1.065 177.383 176.300 0.030 0.000 1.214 72 D CA 0.068 54.082 54.000 0.023 0.000 0.877 72 D CB 1.479 42.288 40.800 0.014 0.000 1.111 72 D HN -0.017 nan 8.370 nan 0.000 0.478 73 V N 5.417 125.348 119.914 0.029 0.000 2.255 73 V HA -0.270 3.850 4.120 0.000 0.000 0.247 73 V C 2.384 178.501 176.094 0.039 0.000 1.051 73 V CA 1.625 63.947 62.300 0.035 0.000 1.018 73 V CB -0.525 31.312 31.823 0.024 0.000 0.641 73 V HN 0.601 nan 8.190 nan 0.000 0.445 74 K N -0.234 120.182 120.400 0.026 0.000 2.173 74 K HA -0.187 4.133 4.320 0.000 0.000 0.207 74 K C 2.115 178.730 176.600 0.025 0.000 1.046 74 K CA 1.362 57.663 56.287 0.023 0.000 0.929 74 K CB -0.318 32.190 32.500 0.014 0.000 0.720 74 K HN 0.287 nan 8.250 nan 0.000 0.453 75 L N 1.134 122.369 121.223 0.021 0.000 2.156 75 L HA -0.084 4.256 4.340 0.000 0.000 0.208 75 L C 2.287 179.169 176.870 0.019 0.000 1.095 75 L CA 1.363 56.208 54.840 0.009 0.000 0.770 75 L CB -0.468 41.589 42.059 -0.003 0.000 0.914 75 L HN 0.097 nan 8.230 nan 0.000 0.439 76 V N -2.197 117.752 119.914 0.059 0.000 2.548 76 V HA -0.178 3.942 4.120 0.000 0.000 0.249 76 V C 2.537 178.765 176.094 0.224 0.000 1.055 76 V CA 0.912 63.285 62.300 0.121 0.000 1.065 76 V CB -0.599 31.357 31.823 0.221 0.000 0.681 76 V HN 0.373 nan 8.190 nan 0.000 0.462 77 R N 0.808 121.406 120.500 0.163 0.000 2.082 77 R HA -0.179 4.161 4.340 0.000 0.000 0.234 77 R C 2.537 178.900 176.300 0.104 0.000 1.136 77 R CA 2.125 58.318 56.100 0.154 0.000 0.935 77 R CB -0.638 29.707 30.300 0.075 0.000 0.842 77 R HN 0.564 nan 8.270 nan 0.000 0.430 78 K N 1.070 121.496 120.400 0.044 0.000 2.144 78 K HA -0.194 4.126 4.320 0.000 0.000 0.209 78 K C 2.073 178.658 176.600 -0.024 0.000 1.047 78 K CA 1.375 57.665 56.287 0.006 0.000 0.927 78 K CB -0.180 32.313 32.500 -0.011 0.000 0.716 78 K HN 0.176 nan 8.250 nan 0.000 0.454 79 L N -0.371 120.815 121.223 -0.062 0.000 2.044 79 L HA -0.119 4.221 4.340 0.000 0.000 0.205 79 L C 1.914 178.625 176.870 -0.264 0.000 1.075 79 L CA 1.294 56.009 54.840 -0.208 0.000 0.747 79 L CB -0.136 41.705 42.059 -0.363 0.000 0.903 79 L HN 0.202 nan 8.230 nan 0.000 0.435 80 F N 0.150 120.071 119.950 -0.048 0.000 2.219 80 F HA -0.099 4.428 4.527 0.000 0.000 0.294 80 F C 1.116 176.886 175.800 -0.050 0.000 1.086 80 F CA 0.628 58.596 58.000 -0.053 0.000 1.330 80 F CB -0.145 38.827 39.000 -0.046 0.000 1.047 80 F HN 0.124 nan 8.300 nan 0.000 0.495 81 D N -0.383 120.102 120.400 0.142 0.000 2.894 81 D HA 0.132 4.772 4.640 0.000 0.000 0.248 81 D C 0.947 177.255 176.300 0.014 0.000 1.291 81 D CA 0.226 54.265 54.000 0.065 0.000 0.840 81 D CB 0.191 41.025 40.800 0.056 0.000 1.044 81 D HN 0.458 nan 8.370 nan 0.000 0.484 82 E N -0.752 119.440 120.200 -0.014 0.000 1.292 82 E HA -0.108 4.242 4.350 0.000 0.000 0.214 82 E C 0.794 177.340 176.600 -0.090 0.000 1.047 82 E CA 0.036 56.407 56.400 -0.048 0.000 1.073 82 E CB -0.182 29.497 29.700 -0.035 0.000 4.695 82 E HN -0.040 nan 8.360 nan 0.000 0.688 83 I N 2.011 122.530 120.570 -0.085 0.000 2.260 83 I HA 0.070 4.240 4.170 0.000 0.000 0.237 83 I C 2.771 178.824 176.117 -0.106 0.000 1.075 83 I CA 1.645 62.887 61.300 -0.096 0.000 1.376 83 I CB -1.623 36.343 38.000 -0.056 0.000 1.107 83 I HN 0.244 nan 8.210 nan 0.000 0.420 84 A N 2.032 124.784 122.820 -0.113 0.000 1.884 84 A HA -0.175 4.145 4.320 0.000 0.000 0.219 84 A C 0.183 177.714 177.584 -0.088 0.000 1.197 84 A CA 2.233 54.199 52.037 -0.117 0.000 0.637 84 A CB -2.237 16.686 19.000 -0.129 0.000 0.827 84 A HN 0.285 nan 8.150 nan 0.000 0.450 85 P HA -0.202 nan 4.420 nan 0.000 0.215 85 P C 1.456 178.686 177.300 -0.116 0.000 1.163 85 P CA 1.720 64.776 63.100 -0.073 0.000 0.894 85 P CB -0.226 31.437 31.700 -0.061 0.000 0.791 86 R N -1.848 118.526 120.500 -0.210 0.000 2.117 86 R HA -0.176 4.164 4.340 0.000 0.000 0.243 86 R C 1.897 178.006 176.300 -0.318 0.000 1.143 86 R CA 1.469 57.373 56.100 -0.327 0.000 0.968 86 R CB -0.774 29.206 30.300 -0.533 0.000 0.863 86 R HN 0.323 nan 8.270 nan 0.000 0.444 87 Y N -0.154 120.110 120.300 -0.060 0.000 2.466 87 Y HA 0.164 4.714 4.550 0.000 0.000 0.272 87 Y C 0.685 176.573 175.900 -0.020 0.000 1.169 87 Y CA -0.563 57.522 58.100 -0.025 0.000 1.285 87 Y CB -0.162 38.230 38.460 -0.114 0.000 1.078 87 Y HN -0.157 nan 8.280 nan 0.000 0.523 88 R N 1.445 121.976 120.500 0.052 0.000 2.698 88 R HA -0.029 4.311 4.340 0.000 0.000 0.266 88 R C -0.106 176.233 176.300 0.064 0.000 1.026 88 R CA 0.921 57.038 56.100 0.028 0.000 1.102 88 R CB -0.148 30.149 30.300 -0.006 0.000 0.978 88 R HN 0.278 nan 8.270 nan 0.000 0.436 89 D N 0.484 120.920 120.400 0.060 0.000 2.835 89 D HA -0.209 4.431 4.640 0.000 0.000 0.230 89 D C -0.763 175.596 176.300 0.098 0.000 1.130 89 D CA 1.082 55.120 54.000 0.064 0.000 0.738 89 D CB -0.953 39.873 40.800 0.042 0.000 1.090 89 D HN 0.567 nan 8.370 nan 0.000 0.433 90 R N 0.523 121.112 120.500 0.148 0.000 2.585 90 R HA 0.185 4.525 4.340 0.000 0.000 0.288 90 R C -1.096 175.329 176.300 0.207 0.000 1.194 90 R CA -0.454 55.752 56.100 0.176 0.000 1.006 90 R CB 0.989 31.450 30.300 0.267 0.000 1.229 90 R HN -0.059 nan 8.270 nan 0.000 0.412 91 Q N 3.011 122.872 119.800 0.102 0.000 2.423 91 Q HA 0.294 4.634 4.340 0.000 0.000 0.235 91 Q C 0.486 176.444 176.000 -0.069 0.000 1.100 91 Q CA 0.534 56.395 55.803 0.097 0.000 0.908 91 Q CB 1.514 30.292 28.738 0.066 0.000 1.312 91 Q HN 0.963 nan 8.270 nan 0.000 0.497 92 G N 1.592 110.275 108.800 -0.196 0.000 2.645 92 G HA2 -0.214 3.746 3.960 0.000 0.000 0.246 92 G HA3 -0.214 3.746 3.960 0.000 0.000 0.246 92 G C 0.537 174.702 174.900 -1.225 0.000 1.322 92 G CA -0.117 44.475 45.100 -0.846 0.000 0.898 92 G HN 1.251 nan 8.290 nan 0.000 0.573 93 G N -2.229 106.056 108.800 -0.857 0.000 2.225 93 G HA2 -0.210 3.750 3.960 0.000 0.000 0.267 93 G HA3 -0.210 3.750 3.960 0.000 0.000 0.267 93 G C 0.728 175.316 174.900 -0.520 0.000 1.024 93 G CA 1.336 46.125 45.100 -0.519 0.000 0.784 93 G HN 1.784 nan 8.290 nan 0.000 0.507 94 Y N -0.076 120.040 120.300 -0.306 0.000 2.632 94 Y HA 0.304 4.854 4.550 0.000 0.000 0.301 94 Y C 1.594 177.279 175.900 -0.359 0.000 1.172 94 Y CA 0.837 58.556 58.100 -0.635 0.000 1.328 94 Y CB 0.268 38.175 38.460 -0.922 0.000 1.016 94 Y HN 0.227 nan 8.280 nan 0.000 0.529 95 T N 1.045 115.519 114.554 -0.133 0.000 2.921 95 T HA 0.399 4.749 4.350 0.000 0.000 0.297 95 T C -0.838 173.835 174.700 -0.045 0.000 1.013 95 T CA -0.830 61.239 62.100 -0.052 0.000 0.990 95 T CB 1.952 70.800 68.868 -0.033 0.000 1.023 95 T HN 0.098 nan 8.240 nan 0.000 0.447 96 R N 1.906 122.400 120.500 -0.010 0.000 2.778 96 R HA 0.808 5.148 4.340 0.000 0.000 0.277 96 R C -1.379 174.920 176.300 -0.001 0.000 0.977 96 R CA -0.754 55.342 56.100 -0.007 0.000 0.950 96 R CB 1.412 31.718 30.300 0.010 0.000 1.165 96 R HN 0.487 nan 8.270 nan 0.000 0.474 97 V N 2.534 122.446 119.914 -0.005 0.000 2.501 97 V HA 0.377 4.497 4.120 0.000 0.000 0.277 97 V C -0.365 175.729 176.094 -0.000 0.000 1.004 97 V CA -0.873 61.426 62.300 -0.001 0.000 0.862 97 V CB 1.043 32.861 31.823 -0.008 0.000 1.035 97 V HN 0.564 nan 8.190 nan 0.000 0.448 98 L N 4.389 125.615 121.223 0.005 0.000 2.326 98 L HA 0.526 4.866 4.340 0.000 0.000 0.278 98 L C 0.503 177.375 176.870 0.004 0.000 1.092 98 L CA -0.585 54.258 54.840 0.004 0.000 0.810 98 L CB 1.384 43.447 42.059 0.007 0.000 1.153 98 L HN 0.544 nan 8.230 nan 0.000 0.439 99 K N 4.444 124.846 120.400 0.002 0.000 2.349 99 K HA 0.256 4.576 4.320 0.000 0.000 0.288 99 K C -0.396 176.206 176.600 0.003 0.000 1.058 99 K CA -0.606 55.683 56.287 0.002 0.000 0.953 99 K CB 1.082 33.582 32.500 0.001 0.000 0.997 99 K HN 0.377 nan 8.250 nan 0.000 0.477 100 L N 2.032 123.257 121.223 0.004 0.000 2.439 100 L HA 0.028 4.368 4.340 0.000 0.000 0.269 100 L C 1.207 178.079 176.870 0.003 0.000 1.179 100 L CA 0.450 55.293 54.840 0.004 0.000 0.828 100 L CB 0.900 42.962 42.059 0.005 0.000 1.106 100 L HN 0.787 nan 8.230 nan 0.000 0.467 101 A N 3.369 126.190 122.820 0.003 0.000 2.370 101 A HA 0.117 4.437 4.320 0.000 0.000 0.238 101 A C 0.585 178.170 177.584 0.002 0.000 1.289 101 A CA -0.025 52.014 52.037 0.002 0.000 0.885 101 A CB -0.204 18.797 19.000 0.002 0.000 0.961 101 A HN 0.754 nan 8.150 nan 0.000 0.499 102 E N 0.138 120.339 120.200 0.002 0.000 2.256 102 E HA 0.460 4.810 4.350 0.000 0.000 0.268 102 E C -0.751 175.851 176.600 0.003 0.000 0.877 102 E CA -0.737 55.664 56.400 0.002 0.000 0.757 102 E CB 1.046 30.747 29.700 0.002 0.000 1.183 102 E HN 0.316 nan 8.360 nan 0.000 0.418 103 R N 3.017 123.519 120.500 0.003 0.000 2.297 103 R HA 0.325 4.665 4.340 0.000 0.000 0.308 103 R C -0.077 176.225 176.300 0.003 0.000 1.029 103 R CA -0.814 55.288 56.100 0.003 0.000 0.929 103 R CB 0.976 31.278 30.300 0.003 0.000 1.046 103 R HN 0.453 nan 8.270 nan 0.000 0.461 104 R N 1.834 122.337 120.500 0.004 0.000 2.638 104 R HA -0.065 4.275 4.340 0.000 0.000 0.268 104 R C 0.163 176.465 176.300 0.003 0.000 1.006 104 R CA 0.613 56.715 56.100 0.004 0.000 1.088 104 R CB 0.391 30.694 30.300 0.005 0.000 0.950 104 R HN 0.417 nan 8.270 nan 0.000 0.419 105 R N 2.303 122.804 120.500 0.003 0.000 2.500 105 R HA 0.271 4.611 4.340 0.000 0.000 0.277 105 R C 0.042 176.344 176.300 0.003 0.000 1.026 105 R CA 0.625 56.727 56.100 0.003 0.000 1.058 105 R CB 1.014 31.316 30.300 0.002 0.000 1.078 105 R HN 0.870 nan 8.270 nan 0.000 0.509 106 G N 2.682 111.484 108.800 0.003 0.000 2.176 106 G HA2 -0.267 3.693 3.960 0.000 0.000 0.252 106 G HA3 -0.267 3.693 3.960 0.000 0.000 0.252 106 G C 0.025 174.927 174.900 0.004 0.000 1.024 106 G CA 0.808 45.909 45.100 0.003 0.000 0.755 106 G HN 0.849 nan 8.290 nan 0.000 0.507 107 D N -3.184 117.219 120.400 0.004 0.000 2.599 107 D HA 0.183 4.823 4.640 0.000 0.000 0.472 107 D C 1.461 177.764 176.300 0.005 0.000 1.161 107 D CA 1.278 55.281 54.000 0.005 0.000 1.048 107 D CB -0.985 39.818 40.800 0.005 0.000 1.602 107 D HN 1.607 nan 8.370 nan 0.000 0.380 108 G N 1.179 109.982 108.800 0.004 0.000 2.187 108 G HA2 -0.085 3.875 3.960 0.000 0.000 0.261 108 G HA3 -0.085 3.875 3.960 0.000 0.000 0.261 108 G C 0.643 175.546 174.900 0.004 0.000 1.000 108 G CA 0.704 45.806 45.100 0.004 0.000 0.718 108 G HN 1.141 nan 8.290 nan 0.000 0.519 109 A N 0.929 123.752 122.820 0.005 0.000 2.450 109 A HA 0.627 4.947 4.320 0.000 0.000 0.255 109 A C -1.263 176.324 177.584 0.005 0.000 1.096 109 A CA -0.860 51.181 52.037 0.005 0.000 0.778 109 A CB 0.548 19.552 19.000 0.006 0.000 1.031 109 A HN 0.262 nan 8.150 nan 0.000 0.494 110 P HA 0.273 nan 4.420 nan 0.000 0.282 110 P C -0.535 176.768 177.300 0.005 0.000 1.274 110 P CA 0.189 63.292 63.100 0.004 0.000 0.770 110 P CB 0.686 32.389 31.700 0.004 0.000 0.867 111 L N 2.925 124.151 121.223 0.005 0.000 2.472 111 L HA 0.825 5.165 4.340 0.000 0.000 0.256 111 L C 0.832 177.706 176.870 0.006 0.000 1.111 111 L CA -0.558 54.286 54.840 0.006 0.000 0.800 111 L CB 0.836 42.899 42.059 0.006 0.000 1.286 111 L HN 0.455 nan 8.230 nan 0.000 0.479 112 A N 0.455 123.279 122.820 0.007 0.000 2.511 112 A HA 0.698 5.018 4.320 0.000 0.000 0.293 112 A C -2.159 175.432 177.584 0.010 0.000 1.098 112 A CA -0.443 51.598 52.037 0.007 0.000 0.643 112 A CB 1.317 20.321 19.000 0.005 0.000 1.302 112 A HN 0.399 nan 8.150 nan 0.000 0.446 113 L N 0.822 122.051 121.223 0.011 0.000 2.372 113 L HA 0.702 5.042 4.340 0.000 0.000 0.274 113 L C -1.215 175.665 176.870 0.018 0.000 0.988 113 L CA -0.446 54.403 54.840 0.016 0.000 0.833 113 L CB 1.372 43.440 42.059 0.015 0.000 1.236 113 L HN 0.515 nan 8.230 nan 0.000 0.410 114 V N 4.878 124.807 119.914 0.025 0.000 2.481 114 V HA 0.608 4.728 4.120 0.000 0.000 0.286 114 V C -0.231 175.887 176.094 0.040 0.000 1.042 114 V CA -0.434 61.883 62.300 0.028 0.000 0.928 114 V CB 1.596 33.438 31.823 0.031 0.000 0.986 114 V HN 0.864 nan 8.190 nan 0.000 0.462 115 E N 4.007 124.232 120.200 0.041 0.000 2.321 115 E HA 0.379 4.729 4.350 0.000 0.000 0.281 115 E C -1.441 175.202 176.600 0.070 0.000 0.910 115 E CA -0.803 55.630 56.400 0.056 0.000 0.770 115 E CB 1.665 31.394 29.700 0.049 0.000 1.225 115 E HN 0.610 nan 8.360 nan 0.000 0.417 116 L N 4.364 125.646 121.223 0.099 0.000 2.530 116 L HA 0.116 4.456 4.340 0.000 0.000 0.273 116 L C 0.699 177.693 176.870 0.207 0.000 1.141 116 L CA -0.163 54.772 54.840 0.158 0.000 0.905 116 L CB 0.660 42.835 42.059 0.194 0.000 1.202 116 L HN 0.494 nan 8.230 nan 0.000 0.473 117 V N 4.629 124.665 119.914 0.205 0.000 3.178 117 V HA 0.038 4.158 4.120 0.000 0.000 0.306 117 V C 0.206 176.473 176.094 0.288 0.000 1.107 117 V CA 0.554 62.971 62.300 0.195 0.000 1.195 117 V CB 1.562 33.454 31.823 0.114 0.000 0.993 117 V HN 0.973 nan 8.190 nan 0.000 0.493 118 E N 0.000 120.303 120.200 0.172 0.000 2.725 118 E HA 0.000 4.350 4.350 0.000 0.000 0.291 118 E CA 0.000 56.473 56.400 0.122 0.000 0.976 118 E CB 0.000 29.744 29.700 0.074 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440