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 3i8f_1_0 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 0.000 176.347 176.300 0.079 0.000 0.893 2 R CA 0.000 56.089 56.100 -0.018 0.000 0.921 2 R CB 0.000 30.253 30.300 -0.079 0.000 0.687 3 H N 5.312 124.384 119.070 0.005 0.000 3.073 3 H HA -0.139 4.417 4.556 -0.000 0.000 0.232 3 H C 0.589 175.920 175.328 0.005 0.000 0.741 3 H CA 1.514 57.565 56.048 0.004 0.000 1.472 3 H CB 0.034 29.798 29.762 0.004 0.000 1.361 3 H HN 0.475 nan 8.280 nan 0.000 0.466 4 L N 0.613 121.905 121.223 0.115 0.000 4.232 4 L HA -0.309 4.031 4.340 0.000 0.000 0.415 4 L C 0.430 177.330 176.870 0.050 0.000 1.168 4 L CA 1.141 56.017 54.840 0.060 0.000 0.966 4 L CB -1.376 40.710 42.059 0.045 0.000 2.052 4 L HN 0.646 nan 8.230 nan 0.000 0.887 5 K N 0.393 120.825 120.400 0.054 0.000 2.276 5 K HA 0.407 4.727 4.320 0.000 0.000 0.285 5 K C 0.582 177.203 176.600 0.035 0.000 1.062 5 K CA -0.088 56.222 56.287 0.039 0.000 0.918 5 K CB 1.057 33.578 32.500 0.034 0.000 1.055 5 K HN 0.025 nan 8.250 nan 0.000 0.477 6 S N 1.508 117.228 115.700 0.032 0.000 2.442 6 S HA 0.675 5.145 4.470 0.000 0.000 0.297 6 S C -0.075 174.549 174.600 0.039 0.000 1.131 6 S CA -0.727 57.492 58.200 0.031 0.000 1.092 6 S CB 1.527 64.742 63.200 0.025 0.000 0.998 6 S HN 0.870 nan 8.310 nan 0.000 0.478 7 G N 2.937 111.763 108.800 0.044 0.000 3.239 7 G HA2 -0.044 3.916 3.960 0.000 0.000 0.666 7 G HA3 -0.044 3.916 3.960 0.000 0.000 0.666 7 G C -0.842 174.098 174.900 0.066 0.000 1.313 7 G CA -1.244 43.894 45.100 0.064 0.000 1.001 7 G HN 0.641 nan 8.290 nan 0.000 0.573 8 R N 0.840 121.387 120.500 0.079 0.000 2.707 8 R HA 0.535 4.875 4.340 0.000 0.000 0.270 8 R C 1.182 177.523 176.300 0.067 0.000 1.083 8 R CA 0.266 56.406 56.100 0.066 0.000 1.182 8 R CB 0.604 30.946 30.300 0.069 0.000 1.084 8 R HN 0.637 nan 8.270 nan 0.000 0.528 9 K N 1.985 122.401 120.400 0.027 0.000 3.123 9 K HA 0.148 4.468 4.320 0.000 0.000 0.209 9 K C -0.552 176.022 176.600 -0.044 0.000 1.132 9 K CA -0.261 56.021 56.287 -0.008 0.000 0.992 9 K CB 0.131 32.627 32.500 -0.005 0.000 0.773 9 K HN 0.444 nan 8.250 nan 0.000 0.458 10 L N 2.498 123.700 121.223 -0.036 0.000 7.334 10 L HA -0.214 4.126 4.340 0.000 0.000 0.353 10 L C -0.251 176.547 176.870 -0.120 0.000 1.722 10 L CA 0.609 55.410 54.840 -0.065 0.000 0.718 10 L CB -1.758 40.264 42.059 -0.063 0.000 1.475 10 L HN 0.582 nan 8.230 nan 0.000 0.247 11 N N 2.625 121.274 118.700 -0.085 0.000 2.805 11 N HA -0.221 4.519 4.740 0.000 0.000 0.280 11 N C 0.055 175.469 175.510 -0.161 0.000 0.982 11 N CA 0.742 53.738 53.050 -0.090 0.000 0.846 11 N CB -0.237 38.209 38.487 -0.068 0.000 0.932 11 N HN 0.581 nan 8.380 nan 0.000 0.583 12 R N -0.115 120.273 120.500 -0.186 0.000 2.680 12 R HA 0.207 4.547 4.340 0.000 0.000 0.269 12 R C -0.974 175.226 176.300 -0.167 0.000 1.026 12 R CA -0.907 55.003 56.100 -0.317 0.000 0.889 12 R CB 1.249 31.205 30.300 -0.573 0.000 1.241 12 R HN 0.341 nan 8.270 nan 0.000 0.463 13 H N -0.617 118.412 119.070 -0.070 0.000 2.467 13 H HA 0.289 4.845 4.556 0.000 0.000 0.331 13 H C 0.904 176.219 175.328 -0.021 0.000 1.120 13 H CA -0.193 55.839 56.048 -0.027 0.000 1.270 13 H CB 1.394 31.158 29.762 0.005 0.000 1.466 13 H HN 0.680 nan 8.280 nan 0.000 0.504 14 S N 2.338 118.119 115.700 0.134 0.000 2.411 14 S HA -0.437 4.033 4.470 0.000 0.000 0.293 14 S C 2.314 176.963 174.600 0.082 0.000 1.146 14 S CA 2.574 60.818 58.200 0.073 0.000 1.337 14 S CB -1.604 61.646 63.200 0.083 0.000 1.258 14 S HN 0.927 nan 8.310 nan 0.000 0.453 15 S N 2.025 117.867 115.700 0.237 0.000 2.393 15 S HA -0.387 4.083 4.470 0.000 0.000 0.234 15 S C 1.974 176.602 174.600 0.046 0.000 1.064 15 S CA 2.168 60.476 58.200 0.179 0.000 1.088 15 S CB -1.088 62.292 63.200 0.299 0.000 0.939 15 S HN 0.774 nan 8.310 nan 0.000 0.448 16 H N 1.901 120.793 119.070 -0.297 0.000 2.256 16 H HA 0.057 4.613 4.556 -0.000 0.000 0.301 16 H C 2.457 177.583 175.328 -0.337 0.000 1.062 16 H CA 2.255 58.047 56.048 -0.426 0.000 1.283 16 H CB -0.969 28.313 29.762 -0.800 0.000 1.379 16 H HN 0.538 nan 8.280 nan 0.000 0.493 17 R N 0.352 120.728 120.500 -0.207 0.000 2.159 17 R HA -0.160 4.180 4.340 0.000 0.000 0.252 17 R C 2.520 178.482 176.300 -0.564 0.000 1.144 17 R CA 2.009 57.850 56.100 -0.431 0.000 0.961 17 R CB -0.656 29.381 30.300 -0.438 0.000 0.877 17 R HN 0.343 nan 8.270 nan 0.000 0.444 18 L N 0.574 121.596 121.223 -0.336 0.000 1.971 18 L HA -0.188 4.152 4.340 0.000 0.000 0.215 18 L C 2.348 179.128 176.870 -0.150 0.000 1.072 18 L CA 2.482 57.197 54.840 -0.210 0.000 0.758 18 L CB -1.699 40.340 42.059 -0.034 0.000 0.889 18 L HN 0.452 nan 8.230 nan 0.000 0.433 19 A N -0.107 122.663 122.820 -0.084 0.000 1.915 19 A HA -0.301 4.019 4.320 0.000 0.000 0.220 19 A C 2.280 179.828 177.584 -0.060 0.000 1.198 19 A CA 2.290 54.296 52.037 -0.052 0.000 0.647 19 A CB -1.098 17.855 19.000 -0.078 0.000 0.825 19 A HN 0.552 nan 8.150 nan 0.000 0.456 20 L N -0.864 120.316 121.223 -0.072 0.000 1.951 20 L HA -0.246 4.094 4.340 0.000 0.000 0.222 20 L C 2.379 179.218 176.870 -0.052 0.000 1.078 20 L CA 2.460 57.270 54.840 -0.050 0.000 0.778 20 L CB -1.301 40.693 42.059 -0.109 0.000 0.893 20 L HN 0.576 nan 8.230 nan 0.000 0.436 21 Y N -0.484 119.622 120.300 -0.324 0.000 2.133 21 Y HA -0.403 4.147 4.550 0.000 0.000 0.279 21 Y C 2.768 178.170 175.900 -0.830 0.000 1.209 21 Y CA 1.396 59.052 58.100 -0.740 0.000 1.152 21 Y CB -0.376 37.436 38.460 -1.079 0.000 0.961 21 Y HN 0.330 nan 8.280 nan 0.000 0.512 22 R N 0.229 120.574 120.500 -0.258 0.000 2.062 22 R HA -0.138 4.202 4.340 0.000 0.000 0.231 22 R C 1.803 178.114 176.300 0.020 0.000 1.136 22 R CA 1.587 57.690 56.100 0.006 0.000 0.948 22 R CB -0.508 29.861 30.300 0.114 0.000 0.845 22 R HN 0.511 nan 8.270 nan 0.000 0.430 23 N N 0.322 119.021 118.700 -0.002 0.000 2.443 23 N HA -0.140 4.600 4.740 0.000 0.000 0.184 23 N C 1.670 177.194 175.510 0.024 0.000 1.037 23 N CA 0.531 53.590 53.050 0.016 0.000 0.896 23 N CB 0.130 38.622 38.487 0.008 0.000 0.959 23 N HN 0.347 nan 8.380 nan 0.000 0.442 24 Q N 0.748 120.549 119.800 0.003 0.000 2.061 24 Q HA 0.052 4.392 4.340 0.000 0.000 0.195 24 Q C 2.312 178.338 176.000 0.044 0.000 0.967 24 Q CA 0.759 56.574 55.803 0.019 0.000 0.829 24 Q CB -0.194 28.540 28.738 -0.006 0.000 0.900 24 Q HN 0.313 nan 8.270 nan 0.000 0.450 25 A N 2.047 124.895 122.820 0.047 0.000 1.908 25 A HA -0.232 4.088 4.320 0.000 0.000 0.218 25 A C 2.060 179.712 177.584 0.114 0.000 1.181 25 A CA 1.755 53.879 52.037 0.144 0.000 0.627 25 A CB -0.427 18.789 19.000 0.361 0.000 0.818 25 A HN 0.231 nan 8.150 nan 0.000 0.445 26 K N -0.392 120.065 120.400 0.094 0.000 2.103 26 K HA -0.106 4.214 4.320 0.000 0.000 0.207 26 K C 2.376 178.988 176.600 0.020 0.000 1.048 26 K CA 1.568 57.888 56.287 0.055 0.000 0.930 26 K CB -0.181 32.346 32.500 0.045 0.000 0.716 26 K HN 0.430 nan 8.250 nan 0.000 0.444 27 S N 0.918 116.646 115.700 0.047 0.000 2.348 27 S HA 0.010 4.480 4.470 0.000 0.000 0.219 27 S C 1.564 176.218 174.600 0.090 0.000 1.033 27 S CA 0.401 58.645 58.200 0.073 0.000 0.974 27 S CB -0.117 63.176 63.200 0.156 0.000 0.868 27 S HN 0.260 nan 8.310 nan 0.000 0.459 28 L N 1.014 122.296 121.223 0.099 0.000 2.349 28 L HA 0.023 4.363 4.340 0.000 0.000 0.220 28 L C 1.069 177.984 176.870 0.076 0.000 1.130 28 L CA 1.470 56.371 54.840 0.101 0.000 0.791 28 L CB -0.536 41.576 42.059 0.089 0.000 0.918 28 L HN 0.274 nan 8.230 nan 0.000 0.444 29 L N -1.165 120.085 121.223 0.044 0.000 2.640 29 L HA 0.123 4.463 4.340 0.000 0.000 0.230 29 L C 1.852 178.704 176.870 -0.029 0.000 1.123 29 L CA 0.681 55.539 54.840 0.031 0.000 0.900 29 L CB 0.117 42.203 42.059 0.045 0.000 1.146 29 L HN 0.026 nan 8.230 nan 0.000 0.484 30 T N -2.450 112.028 114.554 -0.128 0.000 2.969 30 T HA 0.146 4.496 4.350 0.000 0.000 0.250 30 T C 1.148 175.604 174.700 -0.406 0.000 1.021 30 T CA 0.329 62.248 62.100 -0.302 0.000 1.003 30 T CB 0.179 68.766 68.868 -0.468 0.000 1.040 30 T HN 0.248 nan 8.240 nan 0.000 0.492 31 H N -0.823 118.272 119.070 0.041 0.000 3.170 31 H HA 0.347 4.903 4.556 0.000 0.000 0.264 31 H C 2.034 177.388 175.328 0.043 0.000 1.113 31 H CA 0.537 56.607 56.048 0.037 0.000 1.194 31 H CB 0.625 30.406 29.762 0.031 0.000 1.553 31 H HN 0.417 nan 8.280 nan 0.000 0.538 32 G N 1.944 110.824 108.800 0.133 0.000 2.451 32 G HA2 -0.371 3.589 3.960 0.000 0.000 0.253 32 G HA3 -0.371 3.589 3.960 0.000 0.000 0.253 32 G C 0.576 175.544 174.900 0.114 0.000 1.033 32 G CA 0.766 45.935 45.100 0.116 0.000 0.633 32 G HN 0.386 nan 8.290 nan 0.000 0.537 33 R N -0.353 120.221 120.500 0.124 0.000 2.513 33 R HA 0.728 5.068 4.340 0.000 0.000 0.301 33 R C -0.912 175.439 176.300 0.085 0.000 0.968 33 R CA -0.828 55.325 56.100 0.088 0.000 0.872 33 R CB 1.799 32.137 30.300 0.063 0.000 1.177 33 R HN 0.146 nan 8.270 nan 0.000 0.444 34 I N 1.407 122.016 120.570 0.066 0.000 2.730 34 I HA 0.395 4.565 4.170 0.000 0.000 0.298 34 I C -0.565 175.570 176.117 0.029 0.000 1.089 34 I CA -0.578 60.754 61.300 0.053 0.000 1.041 34 I CB 2.752 40.795 38.000 0.072 0.000 1.235 34 I HN 0.566 nan 8.210 nan 0.000 0.423 35 T N 4.454 119.018 114.554 0.017 0.000 2.864 35 T HA 0.618 4.968 4.350 0.000 0.000 0.299 35 T C 0.137 174.842 174.700 0.010 0.000 1.011 35 T CA -0.486 61.620 62.100 0.010 0.000 0.975 35 T CB 1.304 70.172 68.868 0.000 0.000 0.962 35 T HN 0.813 nan 8.240 nan 0.000 0.448 36 T N -0.100 114.461 114.554 0.012 0.000 2.550 36 T HA 0.571 4.921 4.350 0.000 0.000 0.256 36 T C 0.129 174.834 174.700 0.008 0.000 0.866 36 T CA -0.652 61.454 62.100 0.011 0.000 1.163 36 T CB 0.656 69.533 68.868 0.015 0.000 1.460 36 T HN 0.279 nan 8.240 nan 0.000 0.498 37 T N 1.063 115.621 114.554 0.007 0.000 2.899 37 T HA 0.385 4.735 4.350 0.000 0.000 0.295 37 T C 1.688 176.391 174.700 0.006 0.000 1.033 37 T CA -0.417 61.686 62.100 0.005 0.000 1.084 37 T CB 1.200 70.070 68.868 0.004 0.000 0.979 37 T HN 0.477 nan 8.240 nan 0.000 0.532 38 V N 4.144 124.061 119.914 0.005 0.000 2.223 38 V HA -0.106 4.014 4.120 0.000 0.000 0.244 38 V C -0.688 175.409 176.094 0.005 0.000 1.045 38 V CA 1.560 63.862 62.300 0.005 0.000 1.000 38 V CB -1.635 30.191 31.823 0.004 0.000 0.635 38 V HN 0.720 nan 8.190 nan 0.000 0.445 39 P HA -0.182 nan 4.420 nan 0.000 0.216 39 P C 1.667 178.974 177.300 0.012 0.000 1.154 39 P CA 1.456 64.561 63.100 0.009 0.000 0.865 39 P CB -0.098 31.608 31.700 0.010 0.000 0.789 40 K N -0.465 119.944 120.400 0.015 0.000 2.001 40 K HA -0.159 4.161 4.320 0.000 0.000 0.214 40 K C 2.088 178.685 176.600 -0.006 0.000 1.050 40 K CA 1.868 58.170 56.287 0.024 0.000 0.934 40 K CB -1.297 31.217 32.500 0.024 0.000 0.718 40 K HN 0.071 nan 8.250 nan 0.000 0.443 41 A N 2.286 125.104 122.820 -0.004 0.000 1.842 41 A HA -0.242 4.078 4.320 0.000 0.000 0.217 41 A C 2.037 179.608 177.584 -0.022 0.000 1.206 41 A CA 2.178 54.209 52.037 -0.010 0.000 0.630 41 A CB -0.679 18.322 19.000 0.002 0.000 0.839 41 A HN 0.315 nan 8.150 nan 0.000 0.447 42 K N -0.936 119.457 120.400 -0.012 0.000 2.318 42 K HA -0.271 4.049 4.320 0.000 0.000 0.204 42 K C 1.881 178.462 176.600 -0.031 0.000 1.044 42 K CA 1.879 58.158 56.287 -0.014 0.000 0.932 42 K CB -0.076 32.421 32.500 -0.005 0.000 0.734 42 K HN 0.638 nan 8.250 nan 0.000 0.473 43 E N 0.664 120.829 120.200 -0.059 0.000 2.162 43 E HA -0.014 4.336 4.350 0.000 0.000 0.193 43 E C 1.709 178.170 176.600 -0.230 0.000 0.953 43 E CA 0.085 56.408 56.400 -0.129 0.000 0.849 43 E CB -0.108 29.521 29.700 -0.119 0.000 0.810 43 E HN 0.060 nan 8.360 nan 0.000 0.470 44 L N 1.874 122.975 121.223 -0.204 0.000 2.127 44 L HA -0.177 4.163 4.340 0.000 0.000 0.211 44 L C 1.992 178.841 176.870 -0.035 0.000 1.089 44 L CA 2.113 56.843 54.840 -0.183 0.000 0.757 44 L CB -0.648 41.353 42.059 -0.097 0.000 0.899 44 L HN 0.229 nan 8.230 nan 0.000 0.434 45 R N -0.534 119.958 120.500 -0.014 0.000 2.070 45 R HA -0.091 4.249 4.340 0.000 0.000 0.233 45 R C 2.314 178.648 176.300 0.056 0.000 1.137 45 R CA 1.356 57.475 56.100 0.031 0.000 0.945 45 R CB -1.545 28.767 30.300 0.020 0.000 0.845 45 R HN 0.283 nan 8.270 nan 0.000 0.430 46 G N 1.067 109.885 108.800 0.031 0.000 2.476 46 G HA2 -0.350 3.610 3.960 0.000 0.000 0.218 46 G HA3 -0.350 3.610 3.960 0.000 0.000 0.218 46 G C 1.305 176.255 174.900 0.084 0.000 1.164 46 G CA 0.904 46.031 45.100 0.045 0.000 0.768 46 G HN 0.372 nan 8.290 nan 0.000 0.560 47 F N 1.086 120.976 119.950 -0.100 0.000 2.069 47 F HA -0.156 4.371 4.527 -0.000 0.000 0.298 47 F C 2.742 178.550 175.800 0.013 0.000 1.113 47 F CA 1.999 59.956 58.000 -0.071 0.000 1.214 47 F CB -0.249 38.636 39.000 -0.191 0.000 0.978 47 F HN 0.019 nan 8.300 nan 0.000 0.474 48 V N 0.340 120.425 119.914 0.286 0.000 2.358 48 V HA -0.280 3.840 4.120 0.000 0.000 0.246 48 V C 1.948 178.060 176.094 0.030 0.000 1.047 48 V CA 2.089 64.484 62.300 0.158 0.000 1.035 48 V CB -0.811 31.111 31.823 0.166 0.000 0.658 48 V HN 0.272 nan 8.190 nan 0.000 0.452 49 D N -0.501 119.943 120.400 0.074 0.000 2.154 49 D HA -0.268 4.372 4.640 0.000 0.000 0.190 49 D C 2.079 178.395 176.300 0.027 0.000 1.003 49 D CA 2.133 56.202 54.000 0.116 0.000 0.849 49 D CB -0.292 40.620 40.800 0.187 0.000 0.942 49 D HN 0.659 nan 8.370 nan 0.000 0.446 50 H N -0.151 118.877 119.070 -0.070 0.000 2.353 50 H HA 0.026 4.582 4.556 -0.000 0.000 0.300 50 H C 2.047 177.278 175.328 -0.161 0.000 1.090 50 H CA 1.169 57.145 56.048 -0.120 0.000 1.327 50 H CB -0.362 29.296 29.762 -0.173 0.000 1.383 50 H HN 0.116 nan 8.280 nan 0.000 0.508 51 L N -0.128 120.973 121.223 -0.203 0.000 2.265 51 L HA -0.159 4.181 4.340 0.000 0.000 0.215 51 L C 1.801 178.548 176.870 -0.205 0.000 1.117 51 L CA 0.335 55.050 54.840 -0.208 0.000 0.782 51 L CB -0.240 41.740 42.059 -0.132 0.000 0.914 51 L HN 0.400 nan 8.230 nan 0.000 0.441 52 I N -0.943 119.456 120.570 -0.284 0.000 2.185 52 I HA -0.247 3.923 4.170 0.000 0.000 0.235 52 I C 2.482 178.289 176.117 -0.516 0.000 1.069 52 I CA 1.297 62.337 61.300 -0.433 0.000 1.354 52 I CB -1.500 36.072 38.000 -0.713 0.000 1.093 52 I HN 0.289 nan 8.210 nan 0.000 0.411 53 H N 1.007 119.639 119.070 -0.730 0.000 2.520 53 H HA -0.189 4.367 4.556 0.000 0.000 0.295 53 H C 1.997 177.085 175.328 -0.400 0.000 1.096 53 H CA 1.282 57.010 56.048 -0.532 0.000 1.249 53 H CB 0.005 29.587 29.762 -0.299 0.000 1.365 53 H HN 0.107 nan 8.280 nan 0.000 0.556 54 L N 0.251 121.309 121.223 -0.276 0.000 2.044 54 L HA 0.022 4.362 4.340 0.000 0.000 0.205 54 L C 2.748 179.472 176.870 -0.243 0.000 1.075 54 L CA 1.748 56.437 54.840 -0.251 0.000 0.747 54 L CB -1.092 40.789 42.059 -0.296 0.000 0.903 54 L HN 0.241 nan 8.230 nan 0.000 0.435 55 A N -0.912 121.709 122.820 -0.332 0.000 2.019 55 A HA -0.262 4.058 4.320 0.000 0.000 0.219 55 A C 2.303 179.435 177.584 -0.752 0.000 1.164 55 A CA 1.812 53.340 52.037 -0.848 0.000 0.644 55 A CB -0.524 18.174 19.000 -0.503 0.000 0.805 55 A HN 0.383 nan 8.150 nan 0.000 0.449 56 K N 0.397 120.526 120.400 -0.453 0.000 2.044 56 K HA -0.183 4.137 4.320 0.000 0.000 0.210 56 K C 2.132 178.562 176.600 -0.283 0.000 1.049 56 K CA 2.000 58.075 56.287 -0.352 0.000 0.927 56 K CB -0.264 31.995 32.500 -0.402 0.000 0.713 56 K HN 0.551 nan 8.250 nan 0.000 0.443 57 R N -1.495 118.872 120.500 -0.222 0.000 2.096 57 R HA 0.009 4.349 4.340 0.000 0.000 0.235 57 R C 1.859 178.058 176.300 -0.169 0.000 1.127 57 R CA 1.087 57.110 56.100 -0.129 0.000 0.968 57 R CB -0.451 29.821 30.300 -0.046 0.000 0.861 57 R HN 0.523 nan 8.270 nan 0.000 0.440 58 G N 2.175 110.774 108.800 -0.334 0.000 2.302 58 G HA2 -0.356 3.604 3.960 0.000 0.000 0.263 58 G HA3 -0.356 3.604 3.960 0.000 0.000 0.263 58 G C 0.111 175.046 174.900 0.057 0.000 0.995 58 G CA 0.674 45.578 45.100 -0.328 0.000 0.622 58 G HN 0.610 nan 8.290 nan 0.000 0.538 59 D N 0.746 121.186 120.400 0.066 0.000 2.364 59 D HA 0.148 4.788 4.640 0.000 0.000 0.236 59 D C 1.687 178.104 176.300 0.194 0.000 1.221 59 D CA 0.160 54.232 54.000 0.120 0.000 0.891 59 D CB 0.633 41.493 40.800 0.099 0.000 1.190 59 D HN 0.263 nan 8.370 nan 0.000 0.449 60 L N 0.814 122.129 121.223 0.152 0.000 2.013 60 L HA -0.253 4.087 4.340 0.000 0.000 0.212 60 L C 2.465 179.432 176.870 0.162 0.000 1.073 60 L CA 1.956 56.877 54.840 0.136 0.000 0.753 60 L CB -1.037 41.078 42.059 0.093 0.000 0.890 60 L HN 0.655 nan 8.230 nan 0.000 0.432 61 H N -0.890 118.216 119.070 0.061 0.000 2.319 61 H HA -0.230 4.326 4.556 0.000 0.000 0.297 61 H C 1.993 177.365 175.328 0.074 0.000 1.097 61 H CA 1.459 57.537 56.048 0.050 0.000 1.285 61 H CB 0.231 30.016 29.762 0.039 0.000 1.368 61 H HN 0.520 nan 8.280 nan 0.000 0.495 62 A N 1.281 124.176 122.820 0.125 0.000 1.908 62 A HA -0.230 4.090 4.320 0.000 0.000 0.218 62 A C 2.501 180.207 177.584 0.203 0.000 1.181 62 A CA 1.739 53.846 52.037 0.117 0.000 0.627 62 A CB -0.738 18.361 19.000 0.165 0.000 0.818 62 A HN 0.485 nan 8.150 nan 0.000 0.445 63 R N -0.910 119.720 120.500 0.217 0.000 2.070 63 R HA -0.144 4.196 4.340 0.000 0.000 0.233 63 R C 2.321 178.535 176.300 -0.143 0.000 1.137 63 R CA 1.362 57.356 56.100 -0.177 0.000 0.945 63 R CB -0.253 29.867 30.300 -0.300 0.000 0.845 63 R HN 0.337 nan 8.270 nan 0.000 0.430 64 R N 0.430 120.885 120.500 -0.075 0.000 2.139 64 R HA -0.155 4.185 4.340 0.000 0.000 0.243 64 R C 2.176 178.418 176.300 -0.097 0.000 1.145 64 R CA 1.011 57.069 56.100 -0.069 0.000 0.976 64 R CB -0.724 29.569 30.300 -0.013 0.000 0.866 64 R HN 0.247 nan 8.270 nan 0.000 0.449 65 L N -0.261 120.875 121.223 -0.145 0.000 2.007 65 L HA -0.084 4.256 4.340 0.000 0.000 0.205 65 L C 2.524 179.349 176.870 -0.075 0.000 1.073 65 L CA 1.175 55.929 54.840 -0.142 0.000 0.744 65 L CB -0.987 40.954 42.059 -0.196 0.000 0.898 65 L HN -0.152 nan 8.230 nan 0.000 0.435 66 V N -0.566 119.314 119.914 -0.058 0.000 2.252 66 V HA -0.319 3.801 4.120 0.000 0.000 0.249 66 V C 2.457 178.519 176.094 -0.053 0.000 1.056 66 V CA 1.398 63.673 62.300 -0.042 0.000 1.022 66 V CB -0.693 31.127 31.823 -0.005 0.000 0.641 66 V HN 0.311 nan 8.190 nan 0.000 0.445 67 L N -0.068 121.102 121.223 -0.088 0.000 2.270 67 L HA -0.205 4.135 4.340 0.000 0.000 0.217 67 L C 2.517 179.368 176.870 -0.031 0.000 1.107 67 L CA 1.786 56.582 54.840 -0.075 0.000 0.772 67 L CB -0.973 41.031 42.059 -0.091 0.000 0.902 67 L HN 0.330 nan 8.230 nan 0.000 0.439 68 R N -1.062 119.426 120.500 -0.021 0.000 2.090 68 R HA -0.096 4.244 4.340 0.000 0.000 0.228 68 R C 1.496 177.821 176.300 0.041 0.000 1.110 68 R CA 1.347 57.450 56.100 0.006 0.000 0.973 68 R CB -0.175 30.127 30.300 0.003 0.000 0.869 68 R HN 0.364 nan 8.270 nan 0.000 0.440 69 D N -0.063 120.369 120.400 0.053 0.000 2.271 69 D HA 0.025 4.665 4.640 0.000 0.000 0.206 69 D C 1.740 178.119 176.300 0.132 0.000 0.967 69 D CA 0.757 54.839 54.000 0.136 0.000 0.867 69 D CB 0.312 41.203 40.800 0.152 0.000 0.960 69 D HN 0.149 nan 8.370 nan 0.000 0.509 70 L N -0.746 120.517 121.223 0.066 0.000 2.357 70 L HA 0.080 4.420 4.340 0.000 0.000 0.211 70 L C 0.946 177.827 176.870 0.019 0.000 1.075 70 L CA 0.106 54.975 54.840 0.049 0.000 0.830 70 L CB 0.109 42.182 42.059 0.023 0.000 0.996 70 L HN -0.163 nan 8.230 nan 0.000 0.467 71 Q N -0.246 119.555 119.800 0.000 0.000 2.224 71 Q HA -0.267 4.073 4.340 0.000 0.000 0.189 71 Q C 0.059 176.046 176.000 -0.021 0.000 0.639 71 Q CA 1.560 57.358 55.803 -0.009 0.000 1.436 71 Q CB -1.244 27.496 28.738 0.004 0.000 1.626 71 Q HN 0.393 nan 8.270 nan 0.000 0.768 72 D N -0.582 119.802 120.400 -0.026 0.000 2.443 72 D HA 0.312 4.952 4.640 0.000 0.000 0.221 72 D C 1.067 177.333 176.300 -0.056 0.000 1.097 72 D CA 0.041 54.021 54.000 -0.033 0.000 0.865 72 D CB 0.797 41.583 40.800 -0.024 0.000 1.034 72 D HN -0.032 nan 8.370 nan 0.000 0.511 73 V N 4.352 124.231 119.914 -0.059 0.000 2.231 73 V HA -0.309 3.811 4.120 0.000 0.000 0.250 73 V C 2.368 178.416 176.094 -0.076 0.000 1.058 73 V CA 1.724 63.976 62.300 -0.080 0.000 1.022 73 V CB -0.506 31.279 31.823 -0.062 0.000 0.640 73 V HN 0.455 nan 8.190 nan 0.000 0.445 74 K N -0.063 120.307 120.400 -0.050 0.000 1.971 74 K HA -0.183 4.137 4.320 0.000 0.000 0.221 74 K C 2.133 178.709 176.600 -0.039 0.000 1.050 74 K CA 1.758 58.022 56.287 -0.038 0.000 0.967 74 K CB -1.027 31.457 32.500 -0.026 0.000 0.733 74 K HN 0.269 nan 8.250 nan 0.000 0.445 75 L N 0.849 122.050 121.223 -0.036 0.000 2.151 75 L HA -0.199 4.141 4.340 0.000 0.000 0.215 75 L C 2.130 178.981 176.870 -0.031 0.000 1.084 75 L CA 1.706 56.528 54.840 -0.029 0.000 0.764 75 L CB -0.725 41.317 42.059 -0.030 0.000 0.891 75 L HN 0.205 nan 8.230 nan 0.000 0.435 76 V N 0.166 120.038 119.914 -0.071 0.000 2.427 76 V HA -0.261 3.859 4.120 0.000 0.000 0.248 76 V C 2.807 178.824 176.094 -0.128 0.000 1.051 76 V CA 1.586 63.805 62.300 -0.135 0.000 1.048 76 V CB -0.266 31.405 31.823 -0.252 0.000 0.666 76 V HN 0.499 nan 8.190 nan 0.000 0.456 77 R N -0.078 120.365 120.500 -0.094 0.000 2.070 77 R HA -0.208 4.132 4.340 0.000 0.000 0.232 77 R C 2.449 178.788 176.300 0.065 0.000 1.138 77 R CA 1.976 58.065 56.100 -0.019 0.000 0.936 77 R CB -0.605 29.684 30.300 -0.018 0.000 0.839 77 R HN 0.462 nan 8.270 nan 0.000 0.429 78 K N 1.239 121.660 120.400 0.035 0.000 2.107 78 K HA -0.219 4.101 4.320 0.000 0.000 0.211 78 K C 2.099 178.751 176.600 0.086 0.000 1.049 78 K CA 1.538 57.853 56.287 0.047 0.000 0.927 78 K CB -0.249 32.264 32.500 0.022 0.000 0.714 78 K HN 0.208 nan 8.250 nan 0.000 0.452 79 L N 0.002 121.291 121.223 0.111 0.000 2.005 79 L HA -0.155 4.185 4.340 0.000 0.000 0.207 79 L C 2.203 179.227 176.870 0.257 0.000 1.072 79 L CA 1.444 56.385 54.840 0.168 0.000 0.744 79 L CB -0.350 41.821 42.059 0.186 0.000 0.895 79 L HN 0.257 nan 8.230 nan 0.000 0.433 80 F N 1.002 120.940 119.950 -0.019 0.000 2.000 80 F HA -0.249 4.278 4.527 -0.000 0.000 0.295 80 F C 1.151 176.944 175.800 -0.012 0.000 1.159 80 F CA 0.978 58.965 58.000 -0.022 0.000 1.171 80 F CB -0.242 38.743 39.000 -0.023 0.000 0.971 80 F HN 0.327 nan 8.300 nan 0.000 0.479 81 D N -0.176 120.346 120.400 0.203 0.000 2.896 81 D HA 0.133 4.773 4.640 0.000 0.000 0.240 81 D C 0.193 176.529 176.300 0.060 0.000 1.193 81 D CA 0.171 54.228 54.000 0.094 0.000 0.983 81 D CB 0.472 41.323 40.800 0.084 0.000 1.074 81 D HN 0.587 nan 8.370 nan 0.000 0.496 82 E N -0.473 119.758 120.200 0.052 0.000 1.292 82 E HA -0.024 4.326 4.350 0.000 0.000 0.214 82 E C 0.510 177.131 176.600 0.035 0.000 1.047 82 E CA -0.016 56.404 56.400 0.034 0.000 1.073 82 E CB -0.492 29.231 29.700 0.038 0.000 4.695 82 E HN 0.217 nan 8.360 nan 0.000 0.688 83 I N 0.979 121.590 120.570 0.070 0.000 2.947 83 I HA 0.233 4.403 4.170 0.000 0.000 0.263 83 I C 2.451 178.668 176.117 0.167 0.000 1.130 83 I CA 0.889 62.260 61.300 0.117 0.000 1.448 83 I CB 0.033 38.124 38.000 0.152 0.000 1.222 83 I HN 0.192 nan 8.210 nan 0.000 0.453 84 A N 2.156 125.031 122.820 0.090 0.000 1.892 84 A HA -0.148 4.172 4.320 0.000 0.000 0.218 84 A C -0.126 177.481 177.584 0.039 0.000 1.188 84 A CA 2.018 54.071 52.037 0.027 0.000 0.631 84 A CB -2.021 16.883 19.000 -0.159 0.000 0.822 84 A HN 0.250 nan 8.150 nan 0.000 0.447 85 P HA -0.153 nan 4.420 nan 0.000 0.218 85 P C 0.947 178.203 177.300 -0.073 0.000 1.148 85 P CA 1.168 64.246 63.100 -0.037 0.000 0.822 85 P CB -0.149 31.530 31.700 -0.034 0.000 0.784 86 R N -2.208 118.207 120.500 -0.141 0.000 2.346 86 R HA -0.018 4.322 4.340 0.000 0.000 0.199 86 R C 0.524 176.443 176.300 -0.636 0.000 1.015 86 R CA 0.811 56.691 56.100 -0.368 0.000 1.058 86 R CB -0.399 29.624 30.300 -0.461 0.000 0.921 86 R HN 0.380 nan 8.270 nan 0.000 0.475 87 Y N -2.063 118.244 120.300 0.011 0.000 2.648 87 Y HA 0.166 4.716 4.550 0.000 0.000 0.270 87 Y C 1.724 177.637 175.900 0.023 0.000 1.043 87 Y CA -0.853 57.283 58.100 0.060 0.000 1.238 87 Y CB 0.104 38.658 38.460 0.156 0.000 1.385 87 Y HN -0.168 nan 8.280 nan 0.000 0.569 88 R N 1.382 121.929 120.500 0.077 0.000 2.208 88 R HA -0.259 4.081 4.340 0.000 0.000 0.262 88 R C 0.375 176.688 176.300 0.021 0.000 1.166 88 R CA 2.441 58.550 56.100 0.015 0.000 0.987 88 R CB -0.272 30.017 30.300 -0.019 0.000 0.887 88 R HN 0.384 nan 8.270 nan 0.000 0.459 89 D N -0.618 119.803 120.400 0.034 0.000 2.389 89 D HA -0.000 4.640 4.640 0.000 0.000 0.206 89 D C 0.267 176.591 176.300 0.040 0.000 1.055 89 D CA -0.103 53.911 54.000 0.024 0.000 0.856 89 D CB 0.295 41.098 40.800 0.005 0.000 0.957 89 D HN 0.126 nan 8.370 nan 0.000 0.509 90 R N 2.042 122.597 120.500 0.091 0.000 2.242 90 R HA 0.090 4.430 4.340 0.000 0.000 0.334 90 R C -0.120 176.194 176.300 0.023 0.000 1.071 90 R CA -0.061 56.079 56.100 0.066 0.000 0.922 90 R CB 0.378 30.766 30.300 0.147 0.000 1.023 90 R HN -0.076 nan 8.270 nan 0.000 0.458 91 Q N 4.157 123.936 119.800 -0.035 0.000 2.503 91 Q HA 0.348 4.688 4.340 0.000 0.000 0.227 91 Q C -0.597 175.327 176.000 -0.126 0.000 1.109 91 Q CA 0.051 55.838 55.803 -0.027 0.000 0.922 91 Q CB 0.973 29.723 28.738 0.021 0.000 1.249 91 Q HN 1.019 nan 8.270 nan 0.000 0.530 92 G N 1.488 110.062 108.800 -0.376 0.000 2.247 92 G HA2 -0.075 3.885 3.960 0.000 0.000 0.229 92 G HA3 -0.075 3.885 3.960 0.000 0.000 0.229 92 G C -0.272 174.075 174.900 -0.922 0.000 1.345 92 G CA -0.533 44.312 45.100 -0.425 0.000 1.100 92 G HN 0.638 nan 8.290 nan 0.000 0.473 93 G N -0.022 108.507 108.800 -0.452 0.000 2.477 93 G HA2 0.212 4.172 3.960 0.000 0.000 0.290 93 G HA3 0.212 4.172 3.960 0.000 0.000 0.290 93 G C 0.454 175.092 174.900 -0.436 0.000 0.700 93 G CA 1.103 45.998 45.100 -0.342 0.000 1.304 93 G HN 0.734 nan 8.290 nan 0.000 0.289 94 Y N 1.070 121.282 120.300 -0.146 0.000 2.466 94 Y HA 0.319 4.869 4.550 0.000 0.000 0.272 94 Y C 1.585 177.370 175.900 -0.191 0.000 1.169 94 Y CA 0.267 58.159 58.100 -0.346 0.000 1.285 94 Y CB 0.588 38.656 38.460 -0.653 0.000 1.078 94 Y HN 0.448 nan 8.280 nan 0.000 0.523 95 T N 0.696 115.265 114.554 0.024 0.000 2.956 95 T HA 0.443 4.793 4.350 0.000 0.000 0.312 95 T C -1.492 173.227 174.700 0.032 0.000 1.151 95 T CA -0.834 61.294 62.100 0.047 0.000 1.024 95 T CB 1.381 70.283 68.868 0.056 0.000 1.140 95 T HN 0.163 nan 8.240 nan 0.000 0.473 96 R N 3.068 123.593 120.500 0.041 0.000 2.711 96 R HA 0.805 5.145 4.340 0.000 0.000 0.284 96 R C -1.646 174.671 176.300 0.028 0.000 0.968 96 R CA -0.631 55.486 56.100 0.029 0.000 0.924 96 R CB 1.529 31.848 30.300 0.032 0.000 1.162 96 R HN 0.477 nan 8.270 nan 0.000 0.465 97 V N 5.237 125.163 119.914 0.019 0.000 2.443 97 V HA 0.447 4.567 4.120 0.000 0.000 0.293 97 V C -0.388 175.714 176.094 0.013 0.000 1.021 97 V CA -0.811 61.499 62.300 0.016 0.000 0.848 97 V CB 1.453 33.283 31.823 0.011 0.000 0.998 97 V HN 0.610 nan 8.190 nan 0.000 0.424 98 L N 4.493 125.724 121.223 0.014 0.000 2.346 98 L HA 0.622 4.962 4.340 0.000 0.000 0.274 98 L C -0.017 176.858 176.870 0.009 0.000 1.007 98 L CA -0.977 53.870 54.840 0.011 0.000 0.818 98 L CB 2.162 44.229 42.059 0.013 0.000 1.284 98 L HN 0.488 nan 8.230 nan 0.000 0.424 99 K N 4.366 124.771 120.400 0.007 0.000 2.349 99 K HA 0.353 4.673 4.320 0.000 0.000 0.288 99 K C -0.617 175.987 176.600 0.005 0.000 1.058 99 K CA -0.152 56.138 56.287 0.006 0.000 0.953 99 K CB 0.801 33.304 32.500 0.005 0.000 0.997 99 K HN 0.487 nan 8.250 nan 0.000 0.477 100 L N 2.200 123.426 121.223 0.005 0.000 2.281 100 L HA 0.167 4.507 4.340 0.000 0.000 0.285 100 L C 0.662 177.534 176.870 0.003 0.000 1.074 100 L CA -0.604 54.238 54.840 0.004 0.000 0.817 100 L CB 0.989 43.050 42.059 0.004 0.000 1.168 100 L HN 0.610 nan 8.230 nan 0.000 0.434 101 A N 5.703 128.524 122.820 0.003 0.000 2.797 101 A HA 0.381 4.701 4.320 0.000 0.000 0.296 101 A C 0.154 177.738 177.584 0.002 0.000 1.580 101 A CA 0.005 52.044 52.037 0.002 0.000 1.277 101 A CB -0.560 18.441 19.000 0.002 0.000 1.101 101 A HN 0.804 nan 8.150 nan 0.000 0.562 102 E N 1.867 122.068 120.200 0.001 0.000 3.969 102 E HA 0.089 4.439 4.350 0.000 0.000 0.392 102 E C -1.187 175.413 176.600 0.001 0.000 1.040 102 E CA -0.970 55.430 56.400 0.001 0.000 0.784 102 E CB 0.208 29.909 29.700 0.000 0.000 1.278 102 E HN 0.360 nan 8.360 nan 0.000 0.515 103 R N 1.505 122.006 120.500 0.000 0.000 2.828 103 R HA 0.419 4.759 4.340 0.000 0.000 0.270 103 R C 0.177 176.477 176.300 -0.000 0.000 1.244 103 R CA -0.556 55.544 56.100 0.000 0.000 1.143 103 R CB 0.198 30.498 30.300 0.000 0.000 1.128 103 R HN 0.643 nan 8.270 nan 0.000 0.587 104 R N 0.866 121.366 120.500 -0.000 0.000 2.343 104 R HA 0.149 4.489 4.340 0.000 0.000 0.320 104 R C -0.123 176.177 176.300 -0.001 0.000 0.956 104 R CA -0.425 55.675 56.100 -0.001 0.000 0.836 104 R CB 0.805 31.104 30.300 -0.001 0.000 1.151 104 R HN 0.189 nan 8.270 nan 0.000 0.450 105 R N 3.343 123.843 120.500 -0.001 0.000 2.853 105 R HA 0.113 4.453 4.340 0.000 0.000 0.238 105 R C -0.227 176.073 176.300 -0.001 0.000 1.538 105 R CA 0.961 57.061 56.100 -0.001 0.000 1.166 105 R CB -0.061 30.238 30.300 -0.001 0.000 1.201 105 R HN 1.021 nan 8.270 nan 0.000 0.606 106 G N 1.909 110.708 108.800 -0.001 0.000 4.044 106 G HA2 -0.153 3.807 3.960 0.000 0.000 0.189 106 G HA3 -0.153 3.807 3.960 0.000 0.000 0.189 106 G C 0.100 175.000 174.900 -0.001 0.000 0.838 106 G CA 0.335 45.435 45.100 -0.000 0.000 0.876 106 G HN 0.567 nan 8.290 nan 0.000 0.419 107 D N -1.468 118.932 120.400 -0.001 0.000 2.310 107 D HA 0.230 4.870 4.640 0.000 0.000 0.470 107 D C 1.363 177.662 176.300 -0.001 0.000 1.038 107 D CA 0.994 54.994 54.000 -0.001 0.000 1.012 107 D CB -0.745 40.054 40.800 -0.002 0.000 1.458 107 D HN 1.476 nan 8.370 nan 0.000 0.457 108 G N 0.784 109.583 108.800 -0.001 0.000 2.272 108 G HA2 0.060 4.020 3.960 0.000 0.000 0.280 108 G HA3 0.060 4.020 3.960 0.000 0.000 0.280 108 G C 0.390 175.290 174.900 -0.000 0.000 1.067 108 G CA 0.167 45.267 45.100 -0.000 0.000 0.902 108 G HN 1.031 nan 8.290 nan 0.000 0.500 109 A N 1.302 124.122 122.820 -0.001 0.000 2.310 109 A HA 0.719 5.039 4.320 0.000 0.000 0.300 109 A C -0.954 176.630 177.584 0.000 0.000 1.269 109 A CA -1.160 50.877 52.037 -0.001 0.000 0.909 109 A CB 0.613 19.613 19.000 -0.001 0.000 1.144 109 A HN 0.343 nan 8.150 nan 0.000 0.540 110 P HA 0.060 nan 4.420 nan 0.000 0.264 110 P C -0.649 176.653 177.300 0.002 0.000 1.183 110 P CA 0.623 63.724 63.100 0.002 0.000 0.763 110 P CB 0.567 32.268 31.700 0.002 0.000 0.807 111 L N 2.165 123.390 121.223 0.002 0.000 2.334 111 L HA 0.764 5.104 4.340 0.000 0.000 0.272 111 L C 0.618 177.491 176.870 0.005 0.000 1.020 111 L CA -0.947 53.895 54.840 0.003 0.000 0.812 111 L CB 1.771 43.831 42.059 0.002 0.000 1.264 111 L HN 0.412 nan 8.230 nan 0.000 0.439 112 A N 2.008 124.831 122.820 0.006 0.000 2.430 112 A HA 0.833 5.153 4.320 0.000 0.000 0.300 112 A C -1.572 176.019 177.584 0.011 0.000 1.124 112 A CA -0.510 51.532 52.037 0.008 0.000 0.766 112 A CB 1.876 20.881 19.000 0.008 0.000 1.328 112 A HN 0.494 nan 8.150 nan 0.000 0.424 113 L N 1.283 122.514 121.223 0.013 0.000 2.343 113 L HA 0.617 4.957 4.340 0.000 0.000 0.278 113 L C -1.084 175.800 176.870 0.024 0.000 0.996 113 L CA -0.283 54.567 54.840 0.018 0.000 0.831 113 L CB 1.710 43.780 42.059 0.017 0.000 1.232 113 L HN 0.419 nan 8.230 nan 0.000 0.413 114 V N 4.807 124.740 119.914 0.030 0.000 2.384 114 V HA 0.534 4.654 4.120 0.000 0.000 0.287 114 V C -0.214 175.911 176.094 0.051 0.000 1.020 114 V CA -0.510 61.812 62.300 0.037 0.000 0.850 114 V CB 1.632 33.476 31.823 0.036 0.000 0.987 114 V HN 0.755 nan 8.190 nan 0.000 0.436 115 E N 3.271 123.505 120.200 0.055 0.000 2.343 115 E HA 0.540 4.890 4.350 0.000 0.000 0.270 115 E C -1.222 175.432 176.600 0.090 0.000 0.895 115 E CA -0.897 55.546 56.400 0.071 0.000 0.767 115 E CB 2.409 32.147 29.700 0.062 0.000 1.248 115 E HN 0.533 nan 8.360 nan 0.000 0.440 116 L N 3.040 124.333 121.223 0.118 0.000 2.342 116 L HA 0.160 4.500 4.340 0.000 0.000 0.285 116 L C 0.216 177.217 176.870 0.219 0.000 1.095 116 L CA -0.414 54.531 54.840 0.176 0.000 0.843 116 L CB 0.744 42.933 42.059 0.217 0.000 1.201 116 L HN 0.354 nan 8.230 nan 0.000 0.445 117 V N 4.968 125.010 119.914 0.213 0.000 2.678 117 V HA -0.083 4.037 4.120 0.000 0.000 0.304 117 V C 0.114 176.345 176.094 0.229 0.000 1.086 117 V CA 1.058 63.478 62.300 0.200 0.000 1.246 117 V CB 0.634 32.560 31.823 0.172 0.000 0.861 117 V HN 0.999 nan 8.190 nan 0.000 0.491 118 E N 0.000 120.264 120.200 0.107 0.000 2.725 118 E HA 0.000 4.350 4.350 0.000 0.000 0.291 118 E CA 0.000 56.422 56.400 0.036 0.000 0.976 118 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440