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 3oi3_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 0.000 176.073 176.300 -0.379 0.000 0.893 2 R CA 0.000 55.953 56.100 -0.245 0.000 0.921 2 R CB 0.000 30.243 30.300 -0.095 0.000 0.687 3 H N 1.280 120.350 119.070 -0.001 0.000 2.821 3 H HA 0.601 5.157 4.556 0.000 0.000 0.373 3 H C -0.024 175.304 175.328 -0.001 0.000 1.165 3 H CA -0.749 55.299 56.048 -0.000 0.000 1.154 3 H CB 2.063 31.826 29.762 0.001 0.000 1.765 3 H HN 0.508 nan 8.280 nan 0.000 0.549 4 L N 1.365 122.676 121.223 0.147 0.000 3.768 4 L HA -0.172 4.168 4.340 0.000 0.000 0.418 4 L C -0.086 176.812 176.870 0.047 0.000 0.864 4 L CA 0.312 55.194 54.840 0.070 0.000 1.827 4 L CB -1.194 40.897 42.059 0.054 0.000 1.659 4 L HN 0.497 nan 8.230 nan 0.000 0.510 5 K N 1.440 121.871 120.400 0.052 0.000 2.732 5 K HA 0.129 4.449 4.320 0.000 0.000 0.206 5 K C 0.937 177.549 176.600 0.020 0.000 0.992 5 K CA 0.883 57.188 56.287 0.031 0.000 1.035 5 K CB -0.506 32.013 32.500 0.031 0.000 0.843 5 K HN 0.816 nan 8.250 nan 0.000 0.488 6 S N -3.382 112.329 115.700 0.018 0.000 2.685 6 S HA 0.540 5.010 4.470 0.000 0.000 0.282 6 S C 0.346 174.949 174.600 0.005 0.000 1.159 6 S CA -0.884 57.323 58.200 0.011 0.000 0.833 6 S CB 1.125 64.333 63.200 0.013 0.000 1.151 6 S HN 0.051 nan 8.310 nan 0.000 0.485 7 G N 1.816 110.617 108.800 0.001 0.000 2.595 7 G HA2 0.330 4.290 3.960 0.000 0.000 0.287 7 G HA3 0.330 4.290 3.960 0.000 0.000 0.287 7 G C 0.611 175.510 174.900 -0.002 0.000 0.660 7 G CA 0.026 45.123 45.100 -0.004 0.000 2.101 7 G HN 0.769 nan 8.290 nan 0.000 0.529 8 R N -0.298 120.200 120.500 -0.003 0.000 3.819 8 R HA -0.197 4.143 4.340 0.000 0.000 0.488 8 R C 0.944 177.250 176.300 0.010 0.000 0.241 8 R CA 1.124 57.223 56.100 -0.002 0.000 1.530 8 R CB -1.019 29.272 30.300 -0.015 0.000 1.019 8 R HN 0.636 nan 8.270 nan 0.000 0.557 9 K N 1.316 121.727 120.400 0.018 0.000 2.679 9 K HA 0.622 4.942 4.320 0.000 0.000 0.280 9 K C 0.121 176.750 176.600 0.048 0.000 1.040 9 K CA -0.390 55.916 56.287 0.031 0.000 1.002 9 K CB 0.133 32.657 32.500 0.039 0.000 1.276 9 K HN 0.448 nan 8.250 nan 0.000 0.492 10 L N 0.918 122.168 121.223 0.044 0.000 5.612 10 L HA -0.040 4.300 4.340 0.000 0.000 0.236 10 L C -0.809 176.040 176.870 -0.036 0.000 1.224 10 L CA -0.457 54.401 54.840 0.031 0.000 0.848 10 L CB -0.239 41.846 42.059 0.043 0.000 1.504 10 L HN 0.771 nan 8.230 nan 0.000 0.316 11 N N 2.268 120.913 118.700 -0.092 0.000 2.514 11 N HA 0.598 5.338 4.740 0.000 0.000 0.299 11 N C 0.176 175.561 175.510 -0.208 0.000 1.292 11 N CA -0.059 52.913 53.050 -0.130 0.000 0.963 11 N CB 1.152 39.554 38.487 -0.143 0.000 1.124 11 N HN 0.554 nan 8.380 nan 0.000 0.580 12 R N -1.662 118.692 120.500 -0.243 0.000 3.538 12 R HA -0.259 4.081 4.340 0.000 0.000 0.602 12 R C -0.518 175.656 176.300 -0.210 0.000 0.241 12 R CA 1.165 57.058 56.100 -0.344 0.000 1.856 12 R CB -1.275 28.617 30.300 -0.680 0.000 0.926 12 R HN 0.879 nan 8.270 nan 0.000 0.600 13 H N -0.894 118.150 119.070 -0.044 0.000 2.495 13 H HA 0.424 4.980 4.556 0.000 0.000 0.350 13 H C 1.238 176.562 175.328 -0.007 0.000 1.202 13 H CA -0.419 55.621 56.048 -0.013 0.000 1.322 13 H CB 0.945 30.714 29.762 0.011 0.000 1.544 13 H HN 0.630 nan 8.280 nan 0.000 0.565 14 S N 0.948 116.766 115.700 0.197 0.000 2.407 14 S HA -0.373 4.097 4.470 0.000 0.000 0.244 14 S C 2.169 176.835 174.600 0.110 0.000 1.077 14 S CA 2.448 60.721 58.200 0.122 0.000 1.159 14 S CB -1.464 61.808 63.200 0.119 0.000 1.045 14 S HN 0.880 nan 8.310 nan 0.000 0.438 15 S N 1.427 117.285 115.700 0.263 0.000 2.383 15 S HA -0.196 4.274 4.470 0.000 0.000 0.227 15 S C 2.030 176.662 174.600 0.053 0.000 1.026 15 S CA 1.225 59.531 58.200 0.177 0.000 0.981 15 S CB -0.963 62.387 63.200 0.249 0.000 0.818 15 S HN 0.731 nan 8.310 nan 0.000 0.472 16 H N 2.215 121.091 119.070 -0.324 0.000 2.333 16 H HA 0.158 4.714 4.556 0.000 0.000 0.302 16 H C 2.381 177.482 175.328 -0.378 0.000 1.075 16 H CA 1.986 57.779 56.048 -0.424 0.000 1.348 16 H CB -0.662 28.626 29.762 -0.791 0.000 1.393 16 H HN 0.482 nan 8.280 nan 0.000 0.509 17 R N 0.120 120.427 120.500 -0.321 0.000 2.113 17 R HA -0.137 4.203 4.340 0.000 0.000 0.244 17 R C 2.659 178.634 176.300 -0.542 0.000 1.142 17 R CA 1.767 57.561 56.100 -0.510 0.000 0.953 17 R CB -0.506 29.558 30.300 -0.393 0.000 0.860 17 R HN 0.374 nan 8.270 nan 0.000 0.438 18 L N 0.105 121.201 121.223 -0.212 0.000 1.976 18 L HA -0.195 4.145 4.340 0.000 0.000 0.209 18 L C 2.486 179.300 176.870 -0.093 0.000 1.071 18 L CA 1.725 56.520 54.840 -0.075 0.000 0.746 18 L CB -0.823 41.268 42.059 0.052 0.000 0.890 18 L HN 0.440 nan 8.230 nan 0.000 0.432 19 A N 0.238 123.030 122.820 -0.046 0.000 1.893 19 A HA -0.370 3.950 4.320 0.000 0.000 0.222 19 A C 2.146 179.684 177.584 -0.077 0.000 1.309 19 A CA 2.594 54.615 52.037 -0.027 0.000 0.681 19 A CB -1.368 17.622 19.000 -0.018 0.000 0.842 19 A HN 0.516 nan 8.150 nan 0.000 0.468 20 L N -0.963 120.170 121.223 -0.150 0.000 1.963 20 L HA -0.257 4.083 4.340 0.000 0.000 0.220 20 L C 2.401 179.145 176.870 -0.211 0.000 1.076 20 L CA 2.585 57.297 54.840 -0.214 0.000 0.772 20 L CB -1.402 40.413 42.059 -0.406 0.000 0.892 20 L HN 0.575 nan 8.230 nan 0.000 0.435 21 Y N -0.326 119.793 120.300 -0.300 0.000 2.151 21 Y HA -0.324 4.226 4.550 0.000 0.000 0.284 21 Y C 2.648 178.248 175.900 -0.499 0.000 1.166 21 Y CA 1.398 59.142 58.100 -0.593 0.000 1.163 21 Y CB -0.374 37.389 38.460 -1.162 0.000 0.974 21 Y HN 0.287 nan 8.280 nan 0.000 0.511 22 R N 0.571 121.004 120.500 -0.112 0.000 2.082 22 R HA -0.166 4.174 4.340 0.000 0.000 0.228 22 R C 1.754 178.125 176.300 0.117 0.000 1.140 22 R CA 1.879 58.064 56.100 0.142 0.000 0.920 22 R CB -0.862 29.538 30.300 0.167 0.000 0.828 22 R HN 0.401 nan 8.270 nan 0.000 0.430 23 N N 0.701 119.438 118.700 0.061 0.000 2.405 23 N HA -0.199 4.541 4.740 0.000 0.000 0.189 23 N C 1.680 177.231 175.510 0.068 0.000 1.021 23 N CA 1.090 54.175 53.050 0.060 0.000 0.891 23 N CB -0.034 38.472 38.487 0.030 0.000 0.955 23 N HN 0.356 nan 8.380 nan 0.000 0.443 24 Q N 0.544 120.384 119.800 0.067 0.000 2.013 24 Q HA 0.072 4.412 4.340 0.000 0.000 0.195 24 Q C 2.450 178.531 176.000 0.135 0.000 0.974 24 Q CA 1.014 56.867 55.803 0.084 0.000 0.826 24 Q CB -0.503 28.279 28.738 0.075 0.000 0.895 24 Q HN 0.404 nan 8.270 nan 0.000 0.448 25 A N 2.339 125.277 122.820 0.198 0.000 1.894 25 A HA -0.331 3.989 4.320 0.000 0.000 0.220 25 A C 2.092 179.784 177.584 0.179 0.000 1.237 25 A CA 2.374 54.560 52.037 0.249 0.000 0.660 25 A CB -0.774 18.479 19.000 0.421 0.000 0.835 25 A HN 0.304 nan 8.150 nan 0.000 0.461 26 K N -0.764 119.735 120.400 0.166 0.000 2.001 26 K HA -0.214 4.106 4.320 0.000 0.000 0.223 26 K C 2.421 179.106 176.600 0.142 0.000 1.055 26 K CA 1.984 58.350 56.287 0.132 0.000 0.965 26 K CB -0.545 32.024 32.500 0.115 0.000 0.730 26 K HN 0.472 nan 8.250 nan 0.000 0.449 27 S N 1.270 117.064 115.700 0.158 0.000 2.374 27 S HA -0.162 4.308 4.470 0.000 0.000 0.227 27 S C 1.789 176.547 174.600 0.263 0.000 1.037 27 S CA 1.139 59.477 58.200 0.231 0.000 1.024 27 S CB -0.267 63.012 63.200 0.131 0.000 0.861 27 S HN 0.280 nan 8.310 nan 0.000 0.456 28 L N 0.486 121.813 121.223 0.172 0.000 2.141 28 L HA -0.013 4.327 4.340 0.000 0.000 0.209 28 L C 1.179 178.134 176.870 0.142 0.000 1.094 28 L CA 1.161 56.093 54.840 0.154 0.000 0.763 28 L CB -0.165 41.971 42.059 0.128 0.000 0.908 28 L HN 0.292 nan 8.230 nan 0.000 0.437 29 L N -0.827 120.470 121.223 0.123 0.000 2.591 29 L HA 0.047 4.387 4.340 0.000 0.000 0.228 29 L C 1.794 178.693 176.870 0.048 0.000 1.133 29 L CA 1.003 55.895 54.840 0.086 0.000 0.880 29 L CB -0.392 41.713 42.059 0.077 0.000 1.033 29 L HN 0.087 nan 8.230 nan 0.000 0.450 30 T N -2.688 111.897 114.554 0.051 0.000 3.010 30 T HA 0.189 4.539 4.350 0.000 0.000 0.257 30 T C 1.100 175.589 174.700 -0.351 0.000 1.020 30 T CA 0.191 62.218 62.100 -0.121 0.000 0.938 30 T CB 0.229 69.032 68.868 -0.109 0.000 1.049 30 T HN 0.315 nan 8.240 nan 0.000 0.522 31 H N -1.179 117.916 119.070 0.041 0.000 3.899 31 H HA 0.273 4.829 4.556 0.000 0.000 0.260 31 H C 1.939 177.291 175.328 0.040 0.000 1.122 31 H CA 0.494 56.564 56.048 0.036 0.000 1.165 31 H CB 1.035 30.817 29.762 0.034 0.000 1.503 31 H HN 0.384 nan 8.280 nan 0.000 0.671 32 G N 2.053 110.950 108.800 0.161 0.000 2.396 32 G HA2 -0.327 3.633 3.960 0.000 0.000 0.242 32 G HA3 -0.327 3.633 3.960 0.000 0.000 0.242 32 G C 0.431 175.399 174.900 0.113 0.000 1.069 32 G CA 0.482 45.655 45.100 0.121 0.000 0.633 32 G HN 0.360 nan 8.290 nan 0.000 0.517 33 R N -0.477 120.092 120.500 0.115 0.000 2.514 33 R HA 0.717 5.057 4.340 0.000 0.000 0.296 33 R C -1.081 175.254 176.300 0.058 0.000 1.012 33 R CA -0.730 55.416 56.100 0.077 0.000 0.897 33 R CB 1.921 32.257 30.300 0.061 0.000 1.184 33 R HN 0.194 nan 8.270 nan 0.000 0.440 34 I N 0.540 121.135 120.570 0.041 0.000 3.023 34 I HA 0.456 4.626 4.170 0.000 0.000 0.312 34 I C -0.453 175.664 176.117 0.001 0.000 1.056 34 I CA -0.410 60.894 61.300 0.006 0.000 1.033 34 I CB 2.698 40.709 38.000 0.019 0.000 1.233 34 I HN 0.481 nan 8.210 nan 0.000 0.462 35 T N 3.335 117.880 114.554 -0.016 0.000 2.864 35 T HA 0.631 4.981 4.350 0.000 0.000 0.299 35 T C -0.474 174.220 174.700 -0.010 0.000 1.011 35 T CA -0.525 61.569 62.100 -0.010 0.000 0.975 35 T CB 0.770 69.629 68.868 -0.014 0.000 0.962 35 T HN 0.782 nan 8.240 nan 0.000 0.448 36 T N -0.863 113.689 114.554 -0.002 0.000 2.626 36 T HA 0.688 5.038 4.350 0.000 0.000 0.279 36 T C 0.244 174.943 174.700 -0.003 0.000 0.983 36 T CA -0.949 61.149 62.100 -0.004 0.000 1.059 36 T CB 0.704 69.573 68.868 0.002 0.000 1.396 36 T HN 0.496 nan 8.240 nan 0.000 0.519 37 T N -0.233 114.318 114.554 -0.005 0.000 2.907 37 T HA 0.351 4.701 4.350 0.000 0.000 0.298 37 T C 1.598 176.298 174.700 -0.001 0.000 1.017 37 T CA -0.496 61.600 62.100 -0.006 0.000 1.118 37 T CB 0.593 69.453 68.868 -0.013 0.000 0.948 37 T HN 0.450 nan 8.240 nan 0.000 0.531 38 V N 3.821 123.735 119.914 -0.001 0.000 2.278 38 V HA -0.154 3.966 4.120 0.000 0.000 0.251 38 V C -0.346 175.750 176.094 0.003 0.000 1.062 38 V CA 1.959 64.260 62.300 0.001 0.000 1.038 38 V CB -1.942 29.880 31.823 -0.001 0.000 0.646 38 V HN 0.739 nan 8.190 nan 0.000 0.447 39 P HA -0.182 nan 4.420 nan 0.000 0.212 39 P C 1.684 178.997 177.300 0.021 0.000 1.178 39 P CA 1.599 64.703 63.100 0.007 0.000 0.915 39 P CB -0.152 31.547 31.700 -0.001 0.000 0.788 40 K N -0.764 119.648 120.400 0.020 0.000 2.152 40 K HA -0.117 4.203 4.320 0.000 0.000 0.206 40 K C 2.070 178.703 176.600 0.055 0.000 1.048 40 K CA 1.539 57.852 56.287 0.043 0.000 0.933 40 K CB -0.577 31.930 32.500 0.011 0.000 0.721 40 K HN 0.092 nan 8.250 nan 0.000 0.447 41 A N 1.567 124.405 122.820 0.030 0.000 1.854 41 A HA -0.148 4.172 4.320 0.000 0.000 0.214 41 A C 1.976 179.572 177.584 0.019 0.000 1.192 41 A CA 1.327 53.380 52.037 0.027 0.000 0.611 41 A CB -0.285 18.725 19.000 0.017 0.000 0.832 41 A HN 0.088 nan 8.150 nan 0.000 0.442 42 K N -0.404 120.003 120.400 0.011 0.000 2.074 42 K HA -0.216 4.104 4.320 0.000 0.000 0.209 42 K C 2.064 178.657 176.600 -0.012 0.000 1.048 42 K CA 1.914 58.200 56.287 -0.002 0.000 0.926 42 K CB -0.124 32.374 32.500 -0.003 0.000 0.713 42 K HN 0.455 nan 8.250 nan 0.000 0.444 43 E N 0.377 120.576 120.200 -0.003 0.000 2.106 43 E HA -0.092 4.258 4.350 0.000 0.000 0.192 43 E C 1.641 178.176 176.600 -0.109 0.000 0.984 43 E CA 0.598 56.961 56.400 -0.061 0.000 0.806 43 E CB -0.120 29.592 29.700 0.021 0.000 0.750 43 E HN 0.172 nan 8.360 nan 0.000 0.458 44 L N 1.074 122.289 121.223 -0.013 0.000 2.191 44 L HA -0.171 4.170 4.340 0.000 0.000 0.212 44 L C 1.975 178.886 176.870 0.068 0.000 1.103 44 L CA 1.662 56.521 54.840 0.031 0.000 0.769 44 L CB -0.404 41.702 42.059 0.079 0.000 0.908 44 L HN 0.193 nan 8.230 nan 0.000 0.438 45 R N -0.282 120.234 120.500 0.027 0.000 2.082 45 R HA -0.106 4.234 4.340 0.000 0.000 0.228 45 R C 2.266 178.576 176.300 0.016 0.000 1.140 45 R CA 1.388 57.499 56.100 0.019 0.000 0.920 45 R CB -1.703 28.589 30.300 -0.013 0.000 0.828 45 R HN 0.235 nan 8.270 nan 0.000 0.430 46 G N 0.306 109.096 108.800 -0.017 0.000 2.517 46 G HA2 -0.323 3.637 3.960 0.000 0.000 0.222 46 G HA3 -0.323 3.637 3.960 0.000 0.000 0.222 46 G C 1.166 176.077 174.900 0.019 0.000 1.109 46 G CA 0.843 45.925 45.100 -0.028 0.000 0.746 46 G HN 0.336 nan 8.290 nan 0.000 0.576 47 F N 0.868 120.751 119.950 -0.112 0.000 2.039 47 F HA -0.023 4.504 4.527 -0.000 0.000 0.294 47 F C 2.754 178.567 175.800 0.022 0.000 1.130 47 F CA 1.482 59.432 58.000 -0.084 0.000 1.189 47 F CB -0.623 38.278 39.000 -0.164 0.000 0.983 47 F HN -0.006 nan 8.300 nan 0.000 0.471 48 V N 0.882 120.902 119.914 0.176 0.000 2.231 48 V HA -0.406 3.714 4.120 0.000 0.000 0.250 48 V C 2.185 178.292 176.094 0.021 0.000 1.058 48 V CA 2.427 64.776 62.300 0.081 0.000 1.022 48 V CB -0.780 31.120 31.823 0.129 0.000 0.640 48 V HN 0.360 nan 8.190 nan 0.000 0.445 49 D N -1.126 119.301 120.400 0.044 0.000 2.192 49 D HA -0.271 4.369 4.640 0.000 0.000 0.189 49 D C 2.041 178.421 176.300 0.132 0.000 1.007 49 D CA 2.130 56.176 54.000 0.077 0.000 0.859 49 D CB -0.392 40.371 40.800 -0.063 0.000 0.936 49 D HN 0.709 nan 8.370 nan 0.000 0.447 50 H N -0.407 118.623 119.070 -0.067 0.000 2.353 50 H HA -0.101 4.455 4.556 -0.000 0.000 0.298 50 H C 1.995 177.279 175.328 -0.074 0.000 1.103 50 H CA 1.447 57.443 56.048 -0.088 0.000 1.293 50 H CB -0.457 29.185 29.762 -0.199 0.000 1.372 50 H HN 0.095 nan 8.280 nan 0.000 0.501 51 L N -0.268 120.798 121.223 -0.262 0.000 2.056 51 L HA -0.081 4.259 4.340 0.000 0.000 0.207 51 L C 2.627 179.339 176.870 -0.265 0.000 1.078 51 L CA 1.207 55.855 54.840 -0.319 0.000 0.749 51 L CB -0.472 41.458 42.059 -0.215 0.000 0.901 51 L HN 0.334 nan 8.230 nan 0.000 0.433 52 I N -1.344 119.137 120.570 -0.149 0.000 2.113 52 I HA -0.353 3.817 4.170 0.000 0.000 0.238 52 I C 2.651 178.605 176.117 -0.272 0.000 1.070 52 I CA 1.456 62.634 61.300 -0.204 0.000 1.332 52 I CB -0.641 37.279 38.000 -0.132 0.000 1.044 52 I HN 0.374 nan 8.210 nan 0.000 0.402 53 H N 0.863 119.865 119.070 -0.114 0.000 2.457 53 H HA -0.180 4.376 4.556 -0.000 0.000 0.297 53 H C 2.149 177.360 175.328 -0.195 0.000 1.092 53 H CA 1.571 57.585 56.048 -0.058 0.000 1.309 53 H CB 0.107 29.979 29.762 0.184 0.000 1.382 53 H HN 0.149 nan 8.280 nan 0.000 0.535 54 L N 0.663 121.770 121.223 -0.193 0.000 2.005 54 L HA -0.079 4.261 4.340 0.000 0.000 0.207 54 L C 2.828 179.495 176.870 -0.339 0.000 1.072 54 L CA 1.957 56.639 54.840 -0.263 0.000 0.744 54 L CB -1.123 40.694 42.059 -0.404 0.000 0.895 54 L HN 0.263 nan 8.230 nan 0.000 0.433 55 A N -1.451 120.981 122.820 -0.646 0.000 2.121 55 A HA -0.215 4.105 4.320 0.000 0.000 0.218 55 A C 2.295 179.473 177.584 -0.675 0.000 1.154 55 A CA 1.464 52.698 52.037 -1.338 0.000 0.679 55 A CB -0.493 17.415 19.000 -1.819 0.000 0.795 55 A HN 0.382 nan 8.150 nan 0.000 0.458 56 K N 0.398 120.517 120.400 -0.468 0.000 2.059 56 K HA -0.147 4.173 4.320 0.000 0.000 0.212 56 K C 0.655 177.120 176.600 -0.224 0.000 1.050 56 K CA 1.113 57.182 56.287 -0.363 0.000 0.927 56 K CB -0.174 32.016 32.500 -0.518 0.000 0.714 56 K HN 0.492 nan 8.250 nan 0.000 0.447 57 R N -0.283 120.116 120.500 -0.168 0.000 2.489 57 R HA 0.032 4.372 4.340 0.000 0.000 0.287 57 R C 1.187 177.539 176.300 0.086 0.000 1.053 57 R CA 0.239 56.324 56.100 -0.025 0.000 1.036 57 R CB 0.854 31.172 30.300 0.030 0.000 0.966 57 R HN 0.401 nan 8.270 nan 0.000 0.432 58 G N 2.873 111.743 108.800 0.117 0.000 2.464 58 G HA2 -0.173 3.787 3.960 0.000 0.000 0.217 58 G HA3 -0.173 3.787 3.960 0.000 0.000 0.217 58 G C 0.326 175.359 174.900 0.221 0.000 1.138 58 G CA -0.029 45.202 45.100 0.219 0.000 0.793 58 G HN 0.830 nan 8.290 nan 0.000 0.539 59 D N 0.510 121.000 120.400 0.150 0.000 2.515 59 D HA -0.100 4.540 4.640 0.000 0.000 0.232 59 D C 1.653 177.997 176.300 0.073 0.000 1.157 59 D CA -0.119 53.940 54.000 0.098 0.000 0.871 59 D CB 1.393 42.260 40.800 0.111 0.000 1.200 59 D HN 0.137 nan 8.370 nan 0.000 0.466 60 L N 1.723 122.956 121.223 0.018 0.000 2.093 60 L HA -0.188 4.152 4.340 0.000 0.000 0.208 60 L C 2.544 179.434 176.870 0.033 0.000 1.085 60 L CA 1.257 56.070 54.840 -0.045 0.000 0.755 60 L CB -0.571 41.467 42.059 -0.035 0.000 0.904 60 L HN 0.612 nan 8.230 nan 0.000 0.435 61 H N 0.155 119.223 119.070 -0.003 0.000 2.251 61 H HA -0.262 4.294 4.556 -0.000 0.000 0.294 61 H C 2.146 177.507 175.328 0.056 0.000 1.078 61 H CA 1.672 57.732 56.048 0.021 0.000 1.246 61 H CB 0.012 29.792 29.762 0.030 0.000 1.358 61 H HN 0.545 nan 8.280 nan 0.000 0.488 62 A N 1.426 124.276 122.820 0.050 0.000 1.944 62 A HA -0.352 3.968 4.320 0.000 0.000 0.222 62 A C 2.489 180.205 177.584 0.219 0.000 1.237 62 A CA 2.412 54.508 52.037 0.099 0.000 0.668 62 A CB -1.085 18.061 19.000 0.244 0.000 0.830 62 A HN 0.585 nan 8.150 nan 0.000 0.471 63 R N -0.787 119.791 120.500 0.131 0.000 2.082 63 R HA -0.160 4.180 4.340 0.000 0.000 0.234 63 R C 2.515 178.807 176.300 -0.014 0.000 1.136 63 R CA 1.757 57.788 56.100 -0.115 0.000 0.935 63 R CB -0.308 29.667 30.300 -0.542 0.000 0.842 63 R HN 0.591 nan 8.270 nan 0.000 0.430 64 R N 0.112 120.583 120.500 -0.048 0.000 2.139 64 R HA -0.178 4.162 4.340 0.000 0.000 0.243 64 R C 2.226 178.506 176.300 -0.034 0.000 1.145 64 R CA 1.100 57.184 56.100 -0.028 0.000 0.976 64 R CB -0.439 29.866 30.300 0.009 0.000 0.866 64 R HN 0.206 nan 8.270 nan 0.000 0.449 65 L N 0.097 121.266 121.223 -0.089 0.000 1.993 65 L HA -0.107 4.233 4.340 0.000 0.000 0.206 65 L C 2.414 179.271 176.870 -0.021 0.000 1.074 65 L CA 1.317 56.101 54.840 -0.094 0.000 0.746 65 L CB -0.817 41.129 42.059 -0.189 0.000 0.896 65 L HN -0.124 nan 8.230 nan 0.000 0.435 66 V N -0.386 119.530 119.914 0.003 0.000 2.439 66 V HA -0.287 3.833 4.120 0.000 0.000 0.253 66 V C 2.369 178.497 176.094 0.057 0.000 1.074 66 V CA 1.203 63.516 62.300 0.022 0.000 1.076 66 V CB -0.664 31.223 31.823 0.107 0.000 0.664 66 V HN 0.320 nan 8.190 nan 0.000 0.461 67 L N -0.332 120.927 121.223 0.060 0.000 2.456 67 L HA -0.021 4.319 4.340 0.000 0.000 0.224 67 L C 2.371 179.272 176.870 0.052 0.000 1.148 67 L CA 1.544 56.416 54.840 0.053 0.000 0.825 67 L CB -0.818 41.257 42.059 0.027 0.000 0.937 67 L HN 0.259 nan 8.230 nan 0.000 0.450 68 R N -1.196 119.334 120.500 0.051 0.000 2.100 68 R HA -0.045 4.295 4.340 0.000 0.000 0.220 68 R C 1.477 177.834 176.300 0.096 0.000 1.091 68 R CA 1.039 57.178 56.100 0.064 0.000 0.986 68 R CB -0.012 30.324 30.300 0.060 0.000 0.888 68 R HN 0.354 nan 8.270 nan 0.000 0.444 69 D N 0.681 121.145 120.400 0.107 0.000 2.165 69 D HA 0.028 4.668 4.640 0.000 0.000 0.213 69 D C 0.782 177.181 176.300 0.165 0.000 0.983 69 D CA 0.663 54.770 54.000 0.179 0.000 0.881 69 D CB -0.153 40.759 40.800 0.186 0.000 1.028 69 D HN -0.008 nan 8.370 nan 0.000 0.457 70 L N 1.225 122.526 121.223 0.130 0.000 2.461 70 L HA 0.106 4.446 4.340 0.000 0.000 0.272 70 L C 1.331 178.254 176.870 0.089 0.000 1.197 70 L CA -0.132 54.776 54.840 0.114 0.000 0.836 70 L CB 0.488 42.606 42.059 0.098 0.000 1.105 70 L HN -0.107 nan 8.230 nan 0.000 0.477 71 Q N 0.274 120.120 119.800 0.077 0.000 2.394 71 Q HA 0.025 4.365 4.340 0.000 0.000 0.218 71 Q C -0.114 175.914 176.000 0.046 0.000 0.907 71 Q CA 0.376 56.214 55.803 0.058 0.000 0.919 71 Q CB 0.286 29.055 28.738 0.052 0.000 1.051 71 Q HN 0.621 nan 8.270 nan 0.000 0.538 72 D N -0.415 120.014 120.400 0.048 0.000 2.358 72 D HA 0.010 4.650 4.640 0.000 0.000 0.258 72 D C 0.994 177.315 176.300 0.035 0.000 1.223 72 D CA 0.032 54.054 54.000 0.037 0.000 0.886 72 D CB 1.226 42.048 40.800 0.036 0.000 1.120 72 D HN -0.070 nan 8.370 nan 0.000 0.482 73 V N 4.522 124.448 119.914 0.021 0.000 2.233 73 V HA -0.275 3.845 4.120 0.000 0.000 0.247 73 V C 2.394 178.497 176.094 0.014 0.000 1.050 73 V CA 1.619 63.925 62.300 0.010 0.000 1.010 73 V CB -0.719 31.101 31.823 -0.004 0.000 0.637 73 V HN 0.503 nan 8.190 nan 0.000 0.444 74 K N 0.115 120.522 120.400 0.012 0.000 2.032 74 K HA -0.215 4.105 4.320 0.000 0.000 0.218 74 K C 2.045 178.658 176.600 0.023 0.000 1.054 74 K CA 1.766 58.060 56.287 0.011 0.000 0.941 74 K CB -0.994 31.510 32.500 0.006 0.000 0.720 74 K HN 0.293 nan 8.250 nan 0.000 0.449 75 L N 0.382 121.623 121.223 0.029 0.000 1.943 75 L HA -0.189 4.151 4.340 0.000 0.000 0.215 75 L C 2.219 179.128 176.870 0.066 0.000 1.074 75 L CA 1.732 56.595 54.840 0.039 0.000 0.759 75 L CB -1.189 40.897 42.059 0.045 0.000 0.888 75 L HN 0.138 nan 8.230 nan 0.000 0.433 76 V N 0.466 120.434 119.914 0.089 0.000 2.250 76 V HA -0.397 3.723 4.120 0.000 0.000 0.253 76 V C 2.808 179.025 176.094 0.206 0.000 1.065 76 V CA 2.215 64.615 62.300 0.167 0.000 1.039 76 V CB -0.636 31.285 31.823 0.163 0.000 0.647 76 V HN 0.504 nan 8.190 nan 0.000 0.446 77 R N -0.294 120.267 120.500 0.101 0.000 2.223 77 R HA -0.334 4.006 4.340 0.000 0.000 0.229 77 R C 2.447 178.807 176.300 0.100 0.000 1.105 77 R CA 2.734 58.880 56.100 0.076 0.000 0.880 77 R CB -0.685 29.629 30.300 0.024 0.000 0.853 77 R HN 0.531 nan 8.270 nan 0.000 0.429 78 K N 0.469 120.902 120.400 0.055 0.000 2.117 78 K HA -0.245 4.075 4.320 0.000 0.000 0.215 78 K C 2.117 178.742 176.600 0.041 0.000 1.053 78 K CA 2.192 58.500 56.287 0.034 0.000 0.935 78 K CB -0.410 32.099 32.500 0.014 0.000 0.719 78 K HN 0.292 nan 8.250 nan 0.000 0.460 79 L N 0.321 121.581 121.223 0.063 0.000 1.988 79 L HA -0.152 4.188 4.340 0.000 0.000 0.207 79 L C 2.155 179.016 176.870 -0.014 0.000 1.071 79 L CA 1.838 56.691 54.840 0.021 0.000 0.744 79 L CB -1.044 41.027 42.059 0.020 0.000 0.893 79 L HN 0.238 nan 8.230 nan 0.000 0.433 80 F N 1.251 121.178 119.950 -0.038 0.000 2.095 80 F HA -0.256 4.271 4.527 0.000 0.000 0.298 80 F C 2.551 178.320 175.800 -0.052 0.000 1.104 80 F CA 2.204 60.175 58.000 -0.048 0.000 1.232 80 F CB -0.177 38.798 39.000 -0.042 0.000 0.987 80 F HN 0.293 nan 8.300 nan 0.000 0.475 81 D N -1.142 119.347 120.400 0.148 0.000 2.201 81 D HA -0.060 4.580 4.640 0.000 0.000 0.209 81 D C 1.860 178.162 176.300 0.003 0.000 0.961 81 D CA 0.967 55.005 54.000 0.063 0.000 0.861 81 D CB -0.158 40.670 40.800 0.047 0.000 0.997 81 D HN 0.364 nan 8.370 nan 0.000 0.486 82 E N -0.185 120.010 120.200 -0.009 0.000 2.206 82 E HA 0.036 4.386 4.350 0.000 0.000 0.195 82 E C 2.088 178.636 176.600 -0.086 0.000 0.935 82 E CA -0.092 56.282 56.400 -0.043 0.000 0.875 82 E CB 0.668 30.350 29.700 -0.030 0.000 0.841 82 E HN 0.024 nan 8.360 nan 0.000 0.477 83 I N 1.089 121.613 120.570 -0.076 0.000 2.244 83 I HA -0.085 4.085 4.170 0.000 0.000 0.231 83 I C 2.541 178.544 176.117 -0.191 0.000 1.065 83 I CA 1.132 62.367 61.300 -0.108 0.000 1.358 83 I CB -1.506 36.491 38.000 -0.005 0.000 1.130 83 I HN 0.057 nan 8.210 nan 0.000 0.411 84 A N 2.345 125.082 122.820 -0.137 0.000 1.923 84 A HA -0.224 4.096 4.320 0.000 0.000 0.222 84 A C 0.061 177.522 177.584 -0.204 0.000 1.258 84 A CA 2.891 54.829 52.037 -0.166 0.000 0.670 84 A CB -2.579 16.264 19.000 -0.263 0.000 0.834 84 A HN 0.369 nan 8.150 nan 0.000 0.470 85 P HA -0.193 nan 4.420 nan 0.000 0.217 85 P C 1.213 178.365 177.300 -0.248 0.000 1.148 85 P CA 1.568 64.568 63.100 -0.167 0.000 0.828 85 P CB -0.322 31.307 31.700 -0.118 0.000 0.783 86 R N -1.852 118.397 120.500 -0.417 0.000 2.316 86 R HA -0.153 4.187 4.340 0.000 0.000 0.232 86 R C 1.251 177.166 176.300 -0.641 0.000 1.137 86 R CA 1.212 56.950 56.100 -0.603 0.000 1.012 86 R CB -0.429 29.330 30.300 -0.901 0.000 0.859 86 R HN 0.356 nan 8.270 nan 0.000 0.474 87 Y N -1.959 118.262 120.300 -0.133 0.000 2.432 87 Y HA 0.211 4.761 4.550 -0.000 0.000 0.252 87 Y C 1.704 177.523 175.900 -0.136 0.000 1.097 87 Y CA -0.930 57.081 58.100 -0.148 0.000 1.250 87 Y CB -0.136 38.105 38.460 -0.365 0.000 1.245 87 Y HN -0.159 nan 8.280 nan 0.000 0.522 88 R N 1.255 121.726 120.500 -0.049 0.000 2.265 88 R HA -0.242 4.098 4.340 0.000 0.000 0.256 88 R C -0.463 175.832 176.300 -0.008 0.000 1.120 88 R CA 2.432 58.500 56.100 -0.054 0.000 0.956 88 R CB -0.456 29.811 30.300 -0.056 0.000 0.925 88 R HN 0.254 nan 8.270 nan 0.000 0.448 89 D N 0.090 120.504 120.400 0.023 0.000 3.163 89 D HA 0.122 4.762 4.640 0.000 0.000 0.284 89 D C -0.445 175.907 176.300 0.088 0.000 1.368 89 D CA 0.069 54.095 54.000 0.043 0.000 0.895 89 D CB 0.122 40.938 40.800 0.027 0.000 1.061 89 D HN 0.158 nan 8.370 nan 0.000 0.496 90 R N 1.170 121.753 120.500 0.139 0.000 2.518 90 R HA 0.145 4.485 4.340 0.000 0.000 0.296 90 R C -0.837 175.616 176.300 0.254 0.000 1.080 90 R CA -0.493 55.724 56.100 0.196 0.000 0.922 90 R CB 1.130 31.600 30.300 0.283 0.000 1.184 90 R HN -0.025 nan 8.270 nan 0.000 0.445 91 Q N 2.562 122.458 119.800 0.160 0.000 2.325 91 Q HA 0.234 4.574 4.340 0.000 0.000 0.256 91 Q C 0.463 176.490 176.000 0.046 0.000 1.142 91 Q CA 0.876 56.771 55.803 0.154 0.000 0.902 91 Q CB 1.070 29.863 28.738 0.093 0.000 1.350 91 Q HN 0.932 nan 8.270 nan 0.000 0.449 92 G N 1.543 110.326 108.800 -0.027 0.000 2.915 92 G HA2 -0.098 3.862 3.960 0.000 0.000 0.337 92 G HA3 -0.098 3.862 3.960 0.000 0.000 0.337 92 G C 0.500 174.952 174.900 -0.746 0.000 1.477 92 G CA -0.245 44.473 45.100 -0.636 0.000 0.916 92 G HN 1.308 nan 8.290 nan 0.000 0.550 93 G N -1.671 106.641 108.800 -0.813 0.000 2.171 93 G HA2 -0.114 3.846 3.960 0.000 0.000 0.238 93 G HA3 -0.114 3.846 3.960 0.000 0.000 0.238 93 G C 0.430 175.080 174.900 -0.417 0.000 1.039 93 G CA 0.942 45.770 45.100 -0.455 0.000 0.759 93 G HN 1.840 nan 8.290 nan 0.000 0.501 94 Y N 0.376 120.507 120.300 -0.282 0.000 2.550 94 Y HA 0.491 5.041 4.550 0.000 0.000 0.351 94 Y C 1.370 177.075 175.900 -0.324 0.000 1.160 94 Y CA 0.455 58.216 58.100 -0.565 0.000 1.337 94 Y CB 0.293 38.181 38.460 -0.954 0.000 1.196 94 Y HN 0.270 nan 8.280 nan 0.000 0.498 95 T N 0.797 115.292 114.554 -0.098 0.000 3.579 95 T HA 0.304 4.654 4.350 0.000 0.000 0.360 95 T C -1.443 173.242 174.700 -0.026 0.000 1.285 95 T CA -0.786 61.295 62.100 -0.032 0.000 1.127 95 T CB 0.947 69.799 68.868 -0.027 0.000 1.244 95 T HN 0.379 nan 8.240 nan 0.000 0.476 96 R N 3.318 123.822 120.500 0.006 0.000 2.637 96 R HA 0.842 5.182 4.340 0.000 0.000 0.291 96 R C -1.529 174.776 176.300 0.009 0.000 0.963 96 R CA -0.677 55.426 56.100 0.005 0.000 0.901 96 R CB 1.719 32.031 30.300 0.019 0.000 1.160 96 R HN 0.441 nan 8.270 nan 0.000 0.457 97 V N 6.091 126.006 119.914 0.002 0.000 2.409 97 V HA 0.410 4.530 4.120 0.000 0.000 0.290 97 V C -0.824 175.272 176.094 0.004 0.000 1.017 97 V CA -0.636 61.667 62.300 0.005 0.000 0.841 97 V CB 1.600 33.423 31.823 0.001 0.000 1.003 97 V HN 0.623 nan 8.190 nan 0.000 0.426 98 L N 5.781 127.008 121.223 0.007 0.000 2.365 98 L HA 0.603 4.943 4.340 0.000 0.000 0.273 98 L C -0.008 176.865 176.870 0.005 0.000 1.000 98 L CA -0.710 54.134 54.840 0.006 0.000 0.819 98 L CB 2.112 44.177 42.059 0.009 0.000 1.284 98 L HN 0.471 nan 8.230 nan 0.000 0.418 99 K N 3.510 123.911 120.400 0.003 0.000 2.205 99 K HA 0.460 4.780 4.320 0.000 0.000 0.279 99 K C -0.992 175.609 176.600 0.002 0.000 1.027 99 K CA -0.811 55.477 56.287 0.002 0.000 0.932 99 K CB 1.506 34.006 32.500 0.000 0.000 1.032 99 K HN 0.205 nan 8.250 nan 0.000 0.466 100 L N 2.164 123.388 121.223 0.001 0.000 2.312 100 L HA 0.283 4.623 4.340 0.000 0.000 0.281 100 L C 0.730 177.600 176.870 0.000 0.000 1.070 100 L CA -0.308 54.533 54.840 0.001 0.000 0.805 100 L CB 0.899 42.958 42.059 0.000 0.000 1.174 100 L HN 0.842 nan 8.230 nan 0.000 0.434 101 A N 3.462 126.282 122.820 0.000 0.000 2.386 101 A HA 0.428 4.748 4.320 0.000 0.000 0.246 101 A C 0.040 177.624 177.584 -0.001 0.000 1.089 101 A CA -0.089 51.948 52.037 -0.000 0.000 0.790 101 A CB 0.001 19.001 19.000 0.000 0.000 1.042 101 A HN 0.843 nan 8.150 nan 0.000 0.497 102 E N -1.545 118.655 120.200 -0.001 0.000 8.389 102 E HA -0.147 4.203 4.350 0.000 0.000 0.467 102 E C -0.752 175.846 176.600 -0.003 0.000 0.984 102 E CA 0.861 57.260 56.400 -0.002 0.000 1.717 102 E CB -0.500 29.199 29.700 -0.001 0.000 0.997 102 E HN 0.965 nan 8.360 nan 0.000 0.263 103 R N 0.026 120.525 120.500 -0.003 0.000 2.634 103 R HA 0.578 4.918 4.340 0.000 0.000 0.263 103 R C -1.167 175.130 176.300 -0.005 0.000 1.060 103 R CA -1.309 54.789 56.100 -0.004 0.000 0.898 103 R CB 0.762 31.060 30.300 -0.004 0.000 1.253 103 R HN 0.311 nan 8.270 nan 0.000 0.461 104 R N 1.702 122.198 120.500 -0.006 0.000 3.752 104 R HA -0.153 4.187 4.340 0.000 0.000 0.227 104 R C -0.079 176.218 176.300 -0.005 0.000 0.592 104 R CA 0.621 56.718 56.100 -0.006 0.000 0.981 104 R CB -0.020 30.276 30.300 -0.007 0.000 0.973 104 R HN 0.467 nan 8.270 nan 0.000 0.330 105 R N 2.697 123.195 120.500 -0.004 0.000 4.980 105 R HA 0.047 4.387 4.340 0.000 0.000 0.190 105 R C 1.059 177.357 176.300 -0.004 0.000 2.095 105 R CA 0.552 56.650 56.100 -0.004 0.000 1.717 105 R CB 0.178 30.476 30.300 -0.003 0.000 1.337 105 R HN 0.861 nan 8.270 nan 0.000 0.820 106 G N 0.388 109.186 108.800 -0.004 0.000 2.593 106 G HA2 -0.127 3.833 3.960 0.000 0.000 0.189 106 G HA3 -0.127 3.833 3.960 0.000 0.000 0.189 106 G C 0.370 175.267 174.900 -0.005 0.000 1.560 106 G CA 0.061 45.158 45.100 -0.004 0.000 0.648 106 G HN 0.472 nan 8.290 nan 0.000 1.097 107 D N -1.684 118.712 120.400 -0.006 0.000 2.430 107 D HA 0.235 4.875 4.640 0.000 0.000 0.289 107 D C 1.457 177.753 176.300 -0.007 0.000 1.215 107 D CA 0.907 54.903 54.000 -0.006 0.000 0.838 107 D CB -0.368 40.427 40.800 -0.008 0.000 1.290 107 D HN 1.200 nan 8.370 nan 0.000 0.521 108 G N 0.455 109.251 108.800 -0.006 0.000 2.143 108 G HA2 -0.060 3.900 3.960 0.000 0.000 0.249 108 G HA3 -0.060 3.900 3.960 0.000 0.000 0.249 108 G C 0.568 175.464 174.900 -0.007 0.000 0.981 108 G CA 0.186 45.283 45.100 -0.006 0.000 0.665 108 G HN 0.985 nan 8.290 nan 0.000 0.528 109 A N 1.335 124.150 122.820 -0.008 0.000 2.524 109 A HA 0.588 4.908 4.320 0.000 0.000 0.250 109 A C -0.939 176.640 177.584 -0.008 0.000 1.078 109 A CA -0.273 51.758 52.037 -0.009 0.000 0.761 109 A CB 0.285 19.278 19.000 -0.011 0.000 1.012 109 A HN 0.310 nan 8.150 nan 0.000 0.500 110 P HA 0.331 nan 4.420 nan 0.000 0.275 110 P C -0.559 176.738 177.300 -0.005 0.000 1.228 110 P CA 0.056 63.153 63.100 -0.005 0.000 0.786 110 P CB 0.838 32.535 31.700 -0.005 0.000 0.927 111 L N 1.202 122.423 121.223 -0.004 0.000 2.298 111 L HA 0.881 5.221 4.340 0.000 0.000 0.268 111 L C 0.292 177.161 176.870 -0.001 0.000 1.010 111 L CA -0.977 53.861 54.840 -0.003 0.000 0.812 111 L CB 1.697 43.754 42.059 -0.004 0.000 1.331 111 L HN 0.453 nan 8.230 nan 0.000 0.450 112 A N 0.749 123.569 122.820 0.000 0.000 2.604 112 A HA 0.669 4.989 4.320 0.000 0.000 0.295 112 A C -1.823 175.765 177.584 0.006 0.000 1.067 112 A CA -0.480 51.559 52.037 0.003 0.000 0.683 112 A CB 1.339 20.342 19.000 0.004 0.000 1.281 112 A HN 0.339 nan 8.150 nan 0.000 0.407 113 L N 0.923 122.151 121.223 0.009 0.000 2.350 113 L HA 0.563 4.903 4.340 0.000 0.000 0.275 113 L C -0.140 176.742 176.870 0.020 0.000 1.099 113 L CA -0.047 54.802 54.840 0.014 0.000 0.808 113 L CB 1.571 43.639 42.059 0.016 0.000 1.149 113 L HN 0.498 nan 8.230 nan 0.000 0.442 114 V N 2.325 122.255 119.914 0.028 0.000 2.327 114 V HA 0.402 4.522 4.120 0.000 0.000 0.272 114 V C 0.158 176.282 176.094 0.049 0.000 1.019 114 V CA -0.906 61.416 62.300 0.036 0.000 0.814 114 V CB 0.389 32.237 31.823 0.042 0.000 1.040 114 V HN 0.691 nan 8.190 nan 0.000 0.440 115 E N 2.200 122.429 120.200 0.048 0.000 2.345 115 E HA 0.379 4.729 4.350 0.000 0.000 0.259 115 E C 0.346 176.993 176.600 0.077 0.000 1.117 115 E CA -0.529 55.908 56.400 0.062 0.000 0.913 115 E CB 1.879 31.612 29.700 0.055 0.000 1.057 115 E HN 0.434 nan 8.360 nan 0.000 0.432 116 L N 0.583 121.870 121.223 0.106 0.000 2.121 116 L HA 0.125 4.465 4.340 0.000 0.000 0.200 116 L C 0.242 177.221 176.870 0.182 0.000 1.077 116 L CA 0.542 55.470 54.840 0.148 0.000 0.766 116 L CB 0.537 42.715 42.059 0.198 0.000 0.931 116 L HN 0.331 nan 8.230 nan 0.000 0.452 117 V N 0.275 120.310 119.914 0.202 0.000 2.913 117 V HA -0.110 4.010 4.120 0.000 0.000 0.425 117 V C -1.044 175.223 176.094 0.287 0.000 0.684 117 V CA -0.235 62.188 62.300 0.204 0.000 1.956 117 V CB 0.524 32.436 31.823 0.149 0.000 2.454 117 V HN 0.567 nan 8.190 nan 0.000 0.485 118 E N 0.000 120.295 120.200 0.159 0.000 2.725 118 E HA 0.000 4.350 4.350 0.000 0.000 0.291 118 E CA 0.000 56.465 56.400 0.109 0.000 0.976 118 E CB 0.000 29.720 29.700 0.034 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440