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 2x9s_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 0.000 176.336 176.300 0.060 0.000 0.893 2 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 2 R CB 0.000 30.303 30.300 0.006 0.000 0.687 3 H N 2.800 121.870 119.070 -0.001 0.000 3.195 3 H HA 0.020 4.576 4.556 0.000 0.000 0.302 3 H C 0.304 175.632 175.328 -0.001 0.000 0.950 3 H CA 0.782 56.830 56.048 -0.001 0.000 1.398 3 H CB 0.549 30.311 29.762 -0.001 0.000 1.377 3 H HN 0.460 nan 8.280 nan 0.000 0.572 4 L N 3.958 125.245 121.223 0.107 0.000 2.263 4 L HA -0.199 4.141 4.340 0.000 0.000 0.574 4 L C -1.120 175.771 176.870 0.035 0.000 1.000 4 L CA 0.003 54.870 54.840 0.045 0.000 1.256 4 L CB -0.258 41.820 42.059 0.031 0.000 1.933 4 L HN 0.860 nan 8.230 nan 0.000 0.985 5 K N 2.135 122.550 120.400 0.024 0.000 2.612 5 K HA 0.284 4.604 4.320 0.000 0.000 0.177 5 K C -0.106 176.501 176.600 0.010 0.000 1.333 5 K CA 0.491 56.788 56.287 0.017 0.000 1.120 5 K CB 0.520 33.031 32.500 0.019 0.000 1.121 5 K HN 0.789 nan 8.250 nan 0.000 0.556 6 S N -0.396 115.309 115.700 0.008 0.000 2.600 6 S HA 0.828 5.298 4.470 0.000 0.000 0.300 6 S C 0.387 174.987 174.600 -0.000 0.000 1.087 6 S CA -0.665 57.537 58.200 0.003 0.000 0.965 6 S CB 2.489 65.690 63.200 0.002 0.000 1.089 6 S HN 0.142 nan 8.310 nan 0.000 0.496 7 G N -0.065 108.734 108.800 -0.002 0.000 2.491 7 G HA2 0.696 4.656 3.960 0.000 0.000 0.327 7 G HA3 0.696 4.656 3.960 0.000 0.000 0.327 7 G C -1.063 173.837 174.900 0.001 0.000 1.189 7 G CA -0.930 44.168 45.100 -0.002 0.000 0.956 7 G HN 0.717 nan 8.290 nan 0.000 0.491 8 R N -0.895 119.608 120.500 0.005 0.000 1.490 8 R HA -0.065 4.275 4.340 0.000 0.000 0.422 8 R C -0.416 175.896 176.300 0.020 0.000 1.172 8 R CA -0.380 55.731 56.100 0.019 0.000 0.585 8 R CB -1.335 28.980 30.300 0.025 0.000 2.337 8 R HN 0.858 nan 8.270 nan 0.000 0.522 9 K N 2.903 123.319 120.400 0.026 0.000 2.295 9 K HA 0.651 4.971 4.320 0.000 0.000 0.270 9 K C -0.501 176.125 176.600 0.043 0.000 1.011 9 K CA -0.098 56.203 56.287 0.023 0.000 0.953 9 K CB 0.568 33.079 32.500 0.019 0.000 0.956 9 K HN 0.471 nan 8.250 nan 0.000 0.477 10 L N 2.949 124.177 121.223 0.009 0.000 2.666 10 L HA 0.320 4.660 4.340 0.000 0.000 0.259 10 L C -0.860 175.977 176.870 -0.056 0.000 0.919 10 L CA -0.965 53.865 54.840 -0.017 0.000 0.927 10 L CB 1.734 43.776 42.059 -0.028 0.000 1.423 10 L HN 0.716 nan 8.230 nan 0.000 0.426 11 N N 1.994 120.635 118.700 -0.098 0.000 2.761 11 N HA 0.679 5.419 4.740 0.000 0.000 0.283 11 N C -0.957 174.431 175.510 -0.203 0.000 1.377 11 N CA -0.386 52.590 53.050 -0.124 0.000 0.791 11 N CB 2.629 41.044 38.487 -0.121 0.000 1.540 11 N HN 0.689 nan 8.380 nan 0.000 0.539 12 R N -1.174 119.191 120.500 -0.225 0.000 3.853 12 R HA -0.234 4.106 4.340 0.000 0.000 0.500 12 R C -0.873 175.308 176.300 -0.198 0.000 0.241 12 R CA 0.750 56.647 56.100 -0.338 0.000 1.562 12 R CB -1.297 28.602 30.300 -0.668 0.000 1.072 12 R HN 0.888 nan 8.270 nan 0.000 0.532 13 H N -0.615 118.429 119.070 -0.043 0.000 2.482 13 H HA 0.458 5.014 4.556 0.000 0.000 0.344 13 H C 1.191 176.497 175.328 -0.036 0.000 1.151 13 H CA -0.457 55.574 56.048 -0.029 0.000 1.300 13 H CB 1.291 31.052 29.762 -0.001 0.000 1.494 13 H HN 0.675 nan 8.280 nan 0.000 0.542 14 S N 1.372 117.158 115.700 0.144 0.000 2.444 14 S HA -0.410 4.060 4.470 0.000 0.000 0.274 14 S C 2.278 176.925 174.600 0.079 0.000 1.130 14 S CA 2.435 60.674 58.200 0.065 0.000 1.243 14 S CB -1.460 61.773 63.200 0.055 0.000 1.166 14 S HN 0.812 nan 8.310 nan 0.000 0.439 15 S N 1.431 117.271 115.700 0.235 0.000 2.368 15 S HA -0.325 4.145 4.470 0.000 0.000 0.226 15 S C 2.059 176.710 174.600 0.085 0.000 1.044 15 S CA 1.910 60.219 58.200 0.181 0.000 1.062 15 S CB -1.048 62.303 63.200 0.252 0.000 0.931 15 S HN 0.760 nan 8.310 nan 0.000 0.440 16 H N 1.446 120.423 119.070 -0.155 0.000 2.321 16 H HA 0.037 4.593 4.556 0.000 0.000 0.300 16 H C 2.463 177.607 175.328 -0.307 0.000 1.087 16 H CA 2.161 58.011 56.048 -0.331 0.000 1.319 16 H CB -0.594 28.749 29.762 -0.698 0.000 1.379 16 H HN 0.434 nan 8.280 nan 0.000 0.501 17 R N -0.101 120.277 120.500 -0.204 0.000 2.091 17 R HA -0.108 4.232 4.340 0.000 0.000 0.238 17 R C 2.745 178.670 176.300 -0.624 0.000 1.136 17 R CA 1.339 57.172 56.100 -0.446 0.000 0.959 17 R CB -0.313 29.729 30.300 -0.431 0.000 0.856 17 R HN 0.324 nan 8.270 nan 0.000 0.437 18 L N -0.083 120.922 121.223 -0.364 0.000 1.976 18 L HA -0.161 4.179 4.340 0.000 0.000 0.209 18 L C 2.470 179.222 176.870 -0.198 0.000 1.071 18 L CA 1.596 56.263 54.840 -0.288 0.000 0.746 18 L CB -0.610 41.395 42.059 -0.090 0.000 0.890 18 L HN 0.337 nan 8.230 nan 0.000 0.432 19 A N -0.172 122.589 122.820 -0.098 0.000 1.927 19 A HA -0.305 4.015 4.320 0.000 0.000 0.220 19 A C 2.134 179.696 177.584 -0.037 0.000 1.185 19 A CA 2.162 54.174 52.037 -0.041 0.000 0.639 19 A CB -0.884 18.093 19.000 -0.040 0.000 0.820 19 A HN 0.461 nan 8.150 nan 0.000 0.451 20 L N -1.000 120.182 121.223 -0.069 0.000 1.989 20 L HA -0.188 4.152 4.340 0.000 0.000 0.211 20 L C 2.409 179.294 176.870 0.025 0.000 1.071 20 L CA 2.092 56.916 54.840 -0.026 0.000 0.749 20 L CB -0.961 41.046 42.059 -0.088 0.000 0.890 20 L HN 0.570 nan 8.230 nan 0.000 0.431 21 Y N -0.439 119.692 120.300 -0.282 0.000 2.128 21 Y HA -0.322 4.228 4.550 0.000 0.000 0.284 21 Y C 2.749 178.413 175.900 -0.393 0.000 1.154 21 Y CA 1.123 58.879 58.100 -0.574 0.000 1.149 21 Y CB -0.288 37.450 38.460 -1.203 0.000 0.976 21 Y HN 0.237 nan 8.280 nan 0.000 0.505 22 R N 0.500 120.986 120.500 -0.025 0.000 2.070 22 R HA -0.170 4.170 4.340 0.000 0.000 0.232 22 R C 1.853 178.230 176.300 0.129 0.000 1.138 22 R CA 1.836 58.042 56.100 0.176 0.000 0.936 22 R CB -0.636 29.757 30.300 0.156 0.000 0.839 22 R HN 0.508 nan 8.270 nan 0.000 0.429 23 N N 0.342 119.085 118.700 0.073 0.000 2.272 23 N HA -0.196 4.544 4.740 0.000 0.000 0.185 23 N C 1.840 177.394 175.510 0.073 0.000 1.014 23 N CA 0.829 53.917 53.050 0.064 0.000 0.870 23 N CB 0.011 38.524 38.487 0.044 0.000 0.975 23 N HN 0.375 nan 8.380 nan 0.000 0.433 24 Q N 0.396 120.243 119.800 0.079 0.000 2.123 24 Q HA 0.055 4.395 4.340 0.000 0.000 0.196 24 Q C 2.284 178.347 176.000 0.105 0.000 0.958 24 Q CA 0.781 56.633 55.803 0.081 0.000 0.841 24 Q CB -0.005 28.771 28.738 0.064 0.000 0.915 24 Q HN 0.364 nan 8.270 nan 0.000 0.455 25 A N 1.811 124.726 122.820 0.158 0.000 1.933 25 A HA -0.219 4.101 4.320 0.000 0.000 0.218 25 A C 1.974 179.636 177.584 0.130 0.000 1.175 25 A CA 1.466 53.625 52.037 0.203 0.000 0.628 25 A CB -0.283 18.945 19.000 0.380 0.000 0.814 25 A HN 0.180 nan 8.150 nan 0.000 0.444 26 K N -0.079 120.388 120.400 0.111 0.000 1.991 26 K HA -0.119 4.201 4.320 0.000 0.000 0.212 26 K C 2.393 178.998 176.600 0.008 0.000 1.049 26 K CA 1.645 57.965 56.287 0.055 0.000 0.932 26 K CB -0.377 32.152 32.500 0.048 0.000 0.717 26 K HN 0.432 nan 8.250 nan 0.000 0.441 27 S N 1.792 117.510 115.700 0.031 0.000 2.368 27 S HA -0.216 4.254 4.470 0.000 0.000 0.226 27 S C 1.875 176.495 174.600 0.034 0.000 1.044 27 S CA 1.366 59.588 58.200 0.037 0.000 1.062 27 S CB -0.443 62.827 63.200 0.116 0.000 0.931 27 S HN 0.249 nan 8.310 nan 0.000 0.440 28 L N 1.028 122.294 121.223 0.071 0.000 1.932 28 L HA -0.149 4.191 4.340 0.000 0.000 0.217 28 L C 2.169 179.070 176.870 0.052 0.000 1.077 28 L CA 1.385 56.275 54.840 0.083 0.000 0.765 28 L CB -0.536 41.575 42.059 0.087 0.000 0.888 28 L HN 0.251 nan 8.230 nan 0.000 0.433 29 L N -0.060 121.191 121.223 0.046 0.000 2.054 29 L HA -0.331 4.009 4.340 0.000 0.000 0.220 29 L C 2.636 179.503 176.870 -0.006 0.000 1.081 29 L CA 2.451 57.313 54.840 0.038 0.000 0.780 29 L CB -2.108 39.978 42.059 0.045 0.000 0.893 29 L HN 0.391 nan 8.230 nan 0.000 0.438 30 T N -1.445 113.053 114.554 -0.094 0.000 2.652 30 T HA -0.182 4.168 4.350 0.000 0.000 0.267 30 T C 1.653 176.235 174.700 -0.197 0.000 1.039 30 T CA 1.682 63.651 62.100 -0.218 0.000 1.153 30 T CB -0.204 68.387 68.868 -0.463 0.000 0.863 30 T HN 0.409 nan 8.240 nan 0.000 0.428 31 H N -0.736 118.360 119.070 0.044 0.000 2.595 31 H HA 0.322 4.878 4.556 0.000 0.000 0.265 31 H C 2.192 177.545 175.328 0.041 0.000 0.953 31 H CA 0.688 56.759 56.048 0.038 0.000 1.197 31 H CB -0.008 29.775 29.762 0.034 0.000 1.438 31 H HN 0.554 nan 8.280 nan 0.000 0.531 32 G N 1.145 110.031 108.800 0.145 0.000 2.458 32 G HA2 -0.335 3.625 3.960 0.000 0.000 0.237 32 G HA3 -0.335 3.625 3.960 0.000 0.000 0.237 32 G C 0.718 175.681 174.900 0.105 0.000 1.113 32 G CA 0.514 45.682 45.100 0.113 0.000 0.655 32 G HN 0.468 nan 8.290 nan 0.000 0.513 33 R N -0.050 120.519 120.500 0.114 0.000 2.628 33 R HA 0.732 5.072 4.340 0.000 0.000 0.288 33 R C -1.249 175.104 176.300 0.088 0.000 0.980 33 R CA -0.788 55.360 56.100 0.081 0.000 0.891 33 R CB 1.035 31.368 30.300 0.055 0.000 1.188 33 R HN 0.133 nan 8.270 nan 0.000 0.450 34 I N 1.792 122.404 120.570 0.071 0.000 2.865 34 I HA 0.382 4.552 4.170 0.000 0.000 0.302 34 I C -0.725 175.416 176.117 0.040 0.000 1.140 34 I CA -0.596 60.744 61.300 0.067 0.000 1.021 34 I CB 2.683 40.735 38.000 0.086 0.000 1.233 34 I HN 0.626 nan 8.210 nan 0.000 0.427 35 T N 3.916 118.488 114.554 0.030 0.000 2.840 35 T HA 0.718 5.068 4.350 0.000 0.000 0.287 35 T C 0.044 174.756 174.700 0.020 0.000 0.991 35 T CA -0.477 61.635 62.100 0.020 0.000 0.964 35 T CB 1.557 70.431 68.868 0.010 0.000 0.954 35 T HN 0.831 nan 8.240 nan 0.000 0.438 36 T N -1.002 113.562 114.554 0.016 0.000 2.590 36 T HA 0.694 5.044 4.350 0.000 0.000 0.282 36 T C 0.201 174.906 174.700 0.007 0.000 0.989 36 T CA -0.748 61.360 62.100 0.014 0.000 1.091 36 T CB 0.791 69.670 68.868 0.017 0.000 1.460 36 T HN 0.554 nan 8.240 nan 0.000 0.499 37 T N -0.508 114.048 114.554 0.005 0.000 2.899 37 T HA 0.403 4.753 4.350 0.000 0.000 0.295 37 T C 1.570 176.269 174.700 -0.002 0.000 1.033 37 T CA -0.267 61.833 62.100 0.000 0.000 1.084 37 T CB 0.683 69.549 68.868 -0.003 0.000 0.979 37 T HN 0.490 nan 8.240 nan 0.000 0.532 38 V N 3.439 123.351 119.914 -0.003 0.000 2.252 38 V HA -0.116 4.004 4.120 0.000 0.000 0.249 38 V C -0.418 175.671 176.094 -0.009 0.000 1.056 38 V CA 1.973 64.270 62.300 -0.005 0.000 1.022 38 V CB -1.802 30.017 31.823 -0.005 0.000 0.641 38 V HN 0.765 nan 8.190 nan 0.000 0.445 39 P HA -0.153 nan 4.420 nan 0.000 0.213 39 P C 1.702 178.995 177.300 -0.013 0.000 1.170 39 P CA 1.425 64.519 63.100 -0.011 0.000 0.898 39 P CB -0.110 31.584 31.700 -0.009 0.000 0.787 40 K N -0.798 119.599 120.400 -0.005 0.000 2.218 40 K HA -0.154 4.166 4.320 0.000 0.000 0.205 40 K C 1.954 178.541 176.600 -0.022 0.000 1.046 40 K CA 1.476 57.764 56.287 0.001 0.000 0.933 40 K CB -0.478 32.029 32.500 0.012 0.000 0.728 40 K HN 0.071 nan 8.250 nan 0.000 0.454 41 A N 1.370 124.178 122.820 -0.019 0.000 1.850 41 A HA -0.108 4.212 4.320 0.000 0.000 0.212 41 A C 1.731 179.290 177.584 -0.040 0.000 1.208 41 A CA 1.059 53.083 52.037 -0.022 0.000 0.609 41 A CB -0.244 18.752 19.000 -0.007 0.000 0.860 41 A HN 0.127 nan 8.150 nan 0.000 0.448 42 K N -0.468 119.911 120.400 -0.035 0.000 2.173 42 K HA -0.249 4.071 4.320 0.000 0.000 0.207 42 K C 1.923 178.480 176.600 -0.071 0.000 1.046 42 K CA 1.824 58.086 56.287 -0.042 0.000 0.929 42 K CB -0.084 32.397 32.500 -0.032 0.000 0.720 42 K HN 0.491 nan 8.250 nan 0.000 0.453 43 E N 0.960 121.099 120.200 -0.103 0.000 2.076 43 E HA -0.049 4.301 4.350 0.000 0.000 0.190 43 E C 1.709 178.134 176.600 -0.292 0.000 0.979 43 E CA 0.330 56.609 56.400 -0.202 0.000 0.807 43 E CB -0.091 29.474 29.700 -0.225 0.000 0.761 43 E HN 0.090 nan 8.360 nan 0.000 0.454 44 L N 0.795 121.882 121.223 -0.227 0.000 2.261 44 L HA -0.177 4.163 4.340 0.000 0.000 0.216 44 L C 2.032 178.880 176.870 -0.037 0.000 1.114 44 L CA 1.399 56.145 54.840 -0.156 0.000 0.777 44 L CB -0.380 41.642 42.059 -0.061 0.000 0.910 44 L HN 0.153 nan 8.230 nan 0.000 0.440 45 R N -0.132 120.337 120.500 -0.053 0.000 2.256 45 R HA -0.199 4.141 4.340 0.000 0.000 0.216 45 R C 2.029 178.316 176.300 -0.022 0.000 1.080 45 R CA 2.034 58.115 56.100 -0.032 0.000 0.848 45 R CB -0.965 29.308 30.300 -0.046 0.000 0.794 45 R HN 0.441 nan 8.270 nan 0.000 0.438 46 G N -0.740 108.037 108.800 -0.038 0.000 2.615 46 G HA2 -0.253 3.707 3.960 0.000 0.000 0.213 46 G HA3 -0.253 3.707 3.960 0.000 0.000 0.213 46 G C 1.060 175.971 174.900 0.020 0.000 1.135 46 G CA 0.295 45.374 45.100 -0.035 0.000 0.772 46 G HN 0.363 nan 8.290 nan 0.000 0.542 47 F N 0.720 120.601 119.950 -0.115 0.000 2.179 47 F HA 0.043 4.570 4.527 0.000 0.000 0.292 47 F C 2.518 178.324 175.800 0.009 0.000 1.089 47 F CA 1.007 58.963 58.000 -0.074 0.000 1.295 47 F CB -0.021 38.880 39.000 -0.166 0.000 1.041 47 F HN 0.007 nan 8.300 nan 0.000 0.487 48 V N 0.079 120.047 119.914 0.090 0.000 2.379 48 V HA -0.244 3.876 4.120 0.000 0.000 0.245 48 V C 1.904 177.981 176.094 -0.027 0.000 1.044 48 V CA 1.966 64.278 62.300 0.019 0.000 1.036 48 V CB -0.880 30.989 31.823 0.077 0.000 0.664 48 V HN 0.185 nan 8.190 nan 0.000 0.453 49 D N -0.223 120.157 120.400 -0.034 0.000 2.154 49 D HA -0.270 4.370 4.640 0.000 0.000 0.190 49 D C 2.094 178.374 176.300 -0.034 0.000 1.003 49 D CA 2.152 56.098 54.000 -0.090 0.000 0.849 49 D CB -0.306 40.378 40.800 -0.194 0.000 0.942 49 D HN 0.673 nan 8.370 nan 0.000 0.446 50 H N -0.562 118.424 119.070 -0.141 0.000 2.319 50 H HA -0.095 4.461 4.556 0.000 0.000 0.299 50 H C 1.817 177.096 175.328 -0.082 0.000 1.092 50 H CA 1.290 57.259 56.048 -0.133 0.000 1.302 50 H CB -0.356 29.282 29.762 -0.206 0.000 1.373 50 H HN 0.041 nan 8.280 nan 0.000 0.497 51 L N 0.157 121.255 121.223 -0.208 0.000 2.017 51 L HA -0.180 4.160 4.340 0.000 0.000 0.208 51 L C 2.459 179.260 176.870 -0.115 0.000 1.073 51 L CA 1.183 55.904 54.840 -0.199 0.000 0.745 51 L CB -0.805 41.175 42.059 -0.131 0.000 0.894 51 L HN 0.404 nan 8.230 nan 0.000 0.432 52 I N -1.007 119.545 120.570 -0.030 0.000 2.127 52 I HA -0.348 3.822 4.170 0.000 0.000 0.241 52 I C 2.596 178.707 176.117 -0.010 0.000 1.075 52 I CA 1.636 62.935 61.300 -0.001 0.000 1.334 52 I CB -1.316 36.730 38.000 0.077 0.000 1.040 52 I HN 0.447 nan 8.210 nan 0.000 0.405 53 H N 1.029 120.132 119.070 0.055 0.000 2.353 53 H HA -0.189 4.367 4.556 0.000 0.000 0.298 53 H C 2.188 177.428 175.328 -0.146 0.000 1.103 53 H CA 1.683 57.771 56.048 0.066 0.000 1.293 53 H CB -0.113 29.677 29.762 0.046 0.000 1.372 53 H HN 0.115 nan 8.280 nan 0.000 0.501 54 L N 0.729 121.908 121.223 -0.074 0.000 2.131 54 L HA -0.070 4.270 4.340 0.000 0.000 0.210 54 L C 2.863 179.557 176.870 -0.293 0.000 1.092 54 L CA 1.566 56.310 54.840 -0.160 0.000 0.759 54 L CB -1.000 40.890 42.059 -0.282 0.000 0.903 54 L HN 0.320 nan 8.230 nan 0.000 0.435 55 A N -1.101 121.456 122.820 -0.439 0.000 1.969 55 A HA -0.197 4.123 4.320 0.000 0.000 0.218 55 A C 2.238 179.326 177.584 -0.826 0.000 1.169 55 A CA 1.313 52.709 52.037 -1.067 0.000 0.635 55 A CB -0.396 18.183 19.000 -0.701 0.000 0.810 55 A HN 0.391 nan 8.150 nan 0.000 0.445 56 K N -0.694 119.434 120.400 -0.453 0.000 2.442 56 K HA -0.047 4.273 4.320 0.000 0.000 0.198 56 K C 2.054 178.494 176.600 -0.266 0.000 1.042 56 K CA 0.847 56.925 56.287 -0.347 0.000 0.958 56 K CB -0.071 32.210 32.500 -0.365 0.000 0.766 56 K HN 0.396 nan 8.250 nan 0.000 0.474 57 R N -0.592 119.765 120.500 -0.238 0.000 2.100 57 R HA -0.026 4.314 4.340 0.000 0.000 0.220 57 R C 1.624 177.871 176.300 -0.089 0.000 1.091 57 R CA 0.951 56.986 56.100 -0.109 0.000 0.986 57 R CB 0.055 30.337 30.300 -0.029 0.000 0.888 57 R HN 0.392 nan 8.270 nan 0.000 0.444 58 G N 1.806 110.505 108.800 -0.169 0.000 2.353 58 G HA2 -0.360 3.600 3.960 0.000 0.000 0.258 58 G HA3 -0.360 3.600 3.960 0.000 0.000 0.258 58 G C -0.129 174.892 174.900 0.202 0.000 1.013 58 G CA 0.720 45.835 45.100 0.025 0.000 0.622 58 G HN 0.554 nan 8.290 nan 0.000 0.535 59 D N 1.071 121.550 120.400 0.132 0.000 2.400 59 D HA 0.273 4.913 4.640 0.000 0.000 0.238 59 D C 1.567 177.980 176.300 0.189 0.000 1.157 59 D CA -0.139 53.945 54.000 0.140 0.000 0.889 59 D CB 0.549 41.417 40.800 0.114 0.000 1.199 59 D HN 0.253 nan 8.370 nan 0.000 0.436 60 L N 1.094 122.403 121.223 0.144 0.000 2.021 60 L HA -0.285 4.055 4.340 0.000 0.000 0.215 60 L C 2.286 179.260 176.870 0.173 0.000 1.074 60 L CA 2.073 56.989 54.840 0.126 0.000 0.760 60 L CB -0.896 41.215 42.059 0.086 0.000 0.889 60 L HN 0.690 nan 8.230 nan 0.000 0.433 61 H N -1.169 117.941 119.070 0.067 0.000 2.289 61 H HA -0.246 4.310 4.556 0.000 0.000 0.296 61 H C 2.041 177.423 175.328 0.090 0.000 1.091 61 H CA 1.371 57.456 56.048 0.063 0.000 1.274 61 H CB 0.169 29.963 29.762 0.053 0.000 1.364 61 H HN 0.538 nan 8.280 nan 0.000 0.490 62 A N 1.248 124.160 122.820 0.154 0.000 1.859 62 A HA -0.264 4.056 4.320 0.000 0.000 0.217 62 A C 2.448 180.171 177.584 0.233 0.000 1.198 62 A CA 1.890 54.004 52.037 0.128 0.000 0.629 62 A CB -0.909 18.180 19.000 0.149 0.000 0.830 62 A HN 0.463 nan 8.150 nan 0.000 0.446 63 R N -0.745 119.946 120.500 0.318 0.000 2.113 63 R HA -0.205 4.135 4.340 0.000 0.000 0.244 63 R C 2.535 178.829 176.300 -0.011 0.000 1.142 63 R CA 2.095 58.220 56.100 0.041 0.000 0.953 63 R CB -0.248 29.947 30.300 -0.174 0.000 0.860 63 R HN 0.581 nan 8.270 nan 0.000 0.438 64 R N -0.329 120.177 120.500 0.010 0.000 2.075 64 R HA -0.111 4.229 4.340 0.000 0.000 0.232 64 R C 2.262 178.546 176.300 -0.026 0.000 1.126 64 R CA 1.031 57.126 56.100 -0.008 0.000 0.963 64 R CB -0.329 29.986 30.300 0.026 0.000 0.858 64 R HN 0.128 nan 8.270 nan 0.000 0.435 65 L N 0.330 121.509 121.223 -0.074 0.000 2.042 65 L HA -0.156 4.184 4.340 0.000 0.000 0.210 65 L C 2.202 179.065 176.870 -0.010 0.000 1.076 65 L CA 1.528 56.319 54.840 -0.081 0.000 0.749 65 L CB -0.557 41.409 42.059 -0.155 0.000 0.893 65 L HN -0.005 nan 8.230 nan 0.000 0.432 66 V N -1.232 118.697 119.914 0.024 0.000 2.667 66 V HA -0.190 3.930 4.120 0.000 0.000 0.252 66 V C 2.357 178.470 176.094 0.032 0.000 1.065 66 V CA 0.553 62.881 62.300 0.047 0.000 1.083 66 V CB -0.416 31.497 31.823 0.150 0.000 0.692 66 V HN 0.292 nan 8.190 nan 0.000 0.468 67 L N 0.073 121.300 121.223 0.006 0.000 2.265 67 L HA -0.077 4.263 4.340 0.000 0.000 0.215 67 L C 2.550 179.431 176.870 0.018 0.000 1.117 67 L CA 1.648 56.485 54.840 -0.005 0.000 0.782 67 L CB -1.119 40.923 42.059 -0.028 0.000 0.914 67 L HN 0.346 nan 8.230 nan 0.000 0.441 68 R N -0.259 120.257 120.500 0.026 0.000 2.096 68 R HA -0.187 4.153 4.340 0.000 0.000 0.235 68 R C 1.633 177.976 176.300 0.072 0.000 1.127 68 R CA 2.007 58.132 56.100 0.043 0.000 0.968 68 R CB 0.022 30.347 30.300 0.042 0.000 0.861 68 R HN 0.463 nan 8.270 nan 0.000 0.440 69 D N -0.391 120.063 120.400 0.091 0.000 2.320 69 D HA 0.038 4.678 4.640 0.000 0.000 0.228 69 D C 0.047 176.424 176.300 0.129 0.000 0.978 69 D CA 0.478 54.570 54.000 0.153 0.000 0.905 69 D CB 0.232 41.164 40.800 0.220 0.000 1.051 69 D HN -0.011 nan 8.370 nan 0.000 0.471 70 L N 2.358 123.639 121.223 0.098 0.000 2.404 70 L HA 0.171 4.511 4.340 0.000 0.000 0.277 70 L C 1.142 178.038 176.870 0.043 0.000 1.184 70 L CA -0.259 54.627 54.840 0.076 0.000 1.013 70 L CB 0.649 42.746 42.059 0.064 0.000 1.318 70 L HN -0.019 nan 8.230 nan 0.000 0.435 71 Q N 0.957 120.783 119.800 0.043 0.000 2.181 71 Q HA -0.170 4.170 4.340 0.000 0.000 0.205 71 Q C 0.597 176.601 176.000 0.006 0.000 0.980 71 Q CA 1.172 56.989 55.803 0.024 0.000 0.862 71 Q CB -0.024 28.730 28.738 0.025 0.000 0.905 71 Q HN 0.571 nan 8.270 nan 0.000 0.429 72 D N -0.993 119.410 120.400 0.006 0.000 2.417 72 D HA -0.042 4.598 4.640 0.000 0.000 0.250 72 D C 0.806 177.091 176.300 -0.025 0.000 1.166 72 D CA 0.039 54.035 54.000 -0.008 0.000 0.881 72 D CB 1.246 42.043 40.800 -0.005 0.000 1.164 72 D HN -0.038 nan 8.370 nan 0.000 0.467 73 V N 4.526 124.420 119.914 -0.034 0.000 2.379 73 V HA -0.189 3.931 4.120 0.000 0.000 0.245 73 V C 2.179 178.237 176.094 -0.061 0.000 1.044 73 V CA 1.682 63.947 62.300 -0.057 0.000 1.036 73 V CB -0.175 31.617 31.823 -0.051 0.000 0.664 73 V HN 0.545 nan 8.190 nan 0.000 0.453 74 K N -0.433 119.944 120.400 -0.039 0.000 2.001 74 K HA -0.098 4.222 4.320 0.000 0.000 0.208 74 K C 2.093 178.677 176.600 -0.026 0.000 1.048 74 K CA 1.364 57.632 56.287 -0.031 0.000 0.932 74 K CB -0.451 32.037 32.500 -0.020 0.000 0.715 74 K HN 0.265 nan 8.250 nan 0.000 0.437 75 L N 1.005 122.216 121.223 -0.020 0.000 2.043 75 L HA -0.161 4.179 4.340 0.000 0.000 0.212 75 L C 2.116 178.988 176.870 0.004 0.000 1.075 75 L CA 1.725 56.561 54.840 -0.007 0.000 0.752 75 L CB -0.618 41.438 42.059 -0.006 0.000 0.891 75 L HN 0.144 nan 8.230 nan 0.000 0.432 76 V N 0.000 119.900 119.914 -0.025 0.000 2.548 76 V HA -0.222 3.898 4.120 0.000 0.000 0.249 76 V C 2.741 178.782 176.094 -0.088 0.000 1.055 76 V CA 1.317 63.590 62.300 -0.045 0.000 1.065 76 V CB -0.307 31.436 31.823 -0.132 0.000 0.681 76 V HN 0.472 nan 8.190 nan 0.000 0.462 77 R N 0.153 120.591 120.500 -0.102 0.000 2.075 77 R HA -0.200 4.140 4.340 0.000 0.000 0.230 77 R C 2.480 178.802 176.300 0.037 0.000 1.140 77 R CA 2.114 58.166 56.100 -0.079 0.000 0.928 77 R CB -0.605 29.660 30.300 -0.060 0.000 0.834 77 R HN 0.517 nan 8.270 nan 0.000 0.429 78 K N 1.057 121.476 120.400 0.031 0.000 2.189 78 K HA -0.205 4.115 4.320 0.000 0.000 0.207 78 K C 2.078 178.735 176.600 0.095 0.000 1.046 78 K CA 1.357 57.674 56.287 0.050 0.000 0.928 78 K CB -0.195 32.323 32.500 0.030 0.000 0.720 78 K HN 0.199 nan 8.250 nan 0.000 0.458 79 L N 0.140 121.448 121.223 0.142 0.000 2.005 79 L HA -0.160 4.180 4.340 0.000 0.000 0.207 79 L C 2.167 179.200 176.870 0.272 0.000 1.072 79 L CA 1.699 56.663 54.840 0.207 0.000 0.744 79 L CB -0.422 41.798 42.059 0.268 0.000 0.895 79 L HN 0.279 nan 8.230 nan 0.000 0.433 80 F N 0.425 120.370 119.950 -0.008 0.000 2.146 80 F HA -0.237 4.290 4.527 0.000 0.000 0.298 80 F C 2.198 177.987 175.800 -0.018 0.000 1.096 80 F CA 1.172 59.163 58.000 -0.014 0.000 1.275 80 F CB -0.096 38.895 39.000 -0.014 0.000 1.008 80 F HN 0.230 nan 8.300 nan 0.000 0.480 81 D N -0.475 120.040 120.400 0.192 0.000 2.162 81 D HA -0.091 4.549 4.640 0.000 0.000 0.205 81 D C 1.839 178.163 176.300 0.039 0.000 0.964 81 D CA 1.153 55.206 54.000 0.088 0.000 0.847 81 D CB -0.179 40.659 40.800 0.064 0.000 0.988 81 D HN 0.319 nan 8.370 nan 0.000 0.480 82 E N -0.220 120.005 120.200 0.040 0.000 2.162 82 E HA 0.046 4.396 4.350 0.000 0.000 0.193 82 E C 1.694 178.291 176.600 -0.006 0.000 0.953 82 E CA 0.093 56.499 56.400 0.010 0.000 0.849 82 E CB 0.515 30.224 29.700 0.016 0.000 0.810 82 E HN 0.118 nan 8.360 nan 0.000 0.470 83 I N 1.724 122.313 120.570 0.032 0.000 2.244 83 I HA -0.080 4.090 4.170 0.000 0.000 0.231 83 I C 2.657 178.788 176.117 0.022 0.000 1.065 83 I CA 1.079 62.410 61.300 0.052 0.000 1.358 83 I CB -1.645 36.432 38.000 0.128 0.000 1.130 83 I HN -0.005 nan 8.210 nan 0.000 0.411 84 A N 2.124 124.969 122.820 0.042 0.000 1.920 84 A HA -0.259 4.061 4.320 0.000 0.000 0.229 84 A C 0.220 177.748 177.584 -0.092 0.000 1.516 84 A CA 3.131 55.152 52.037 -0.027 0.000 0.714 84 A CB -2.586 16.319 19.000 -0.160 0.000 0.845 84 A HN 0.331 nan 8.150 nan 0.000 0.493 85 P HA -0.228 nan 4.420 nan 0.000 0.217 85 P C 1.293 178.458 177.300 -0.224 0.000 1.162 85 P CA 1.973 64.989 63.100 -0.140 0.000 0.901 85 P CB -0.266 31.372 31.700 -0.104 0.000 0.793 86 R N -2.279 118.016 120.500 -0.342 0.000 2.226 86 R HA -0.180 4.160 4.340 0.000 0.000 0.246 86 R C 1.552 177.412 176.300 -0.734 0.000 1.161 86 R CA 1.358 57.121 56.100 -0.563 0.000 0.997 86 R CB -0.706 29.135 30.300 -0.766 0.000 0.870 86 R HN 0.401 nan 8.270 nan 0.000 0.465 87 Y N -1.170 118.990 120.300 -0.235 0.000 2.444 87 Y HA 0.201 4.751 4.550 0.000 0.000 0.249 87 Y C 1.937 177.659 175.900 -0.297 0.000 1.134 87 Y CA -0.706 57.194 58.100 -0.333 0.000 1.261 87 Y CB -0.039 38.028 38.460 -0.655 0.000 1.143 87 Y HN -0.141 nan 8.280 nan 0.000 0.523 88 R N 1.330 121.745 120.500 -0.142 0.000 2.234 88 R HA -0.273 4.067 4.340 0.000 0.000 0.262 88 R C 0.501 176.753 176.300 -0.079 0.000 1.150 88 R CA 2.568 58.595 56.100 -0.121 0.000 0.981 88 R CB -0.408 29.828 30.300 -0.107 0.000 0.899 88 R HN 0.388 nan 8.270 nan 0.000 0.458 89 D N -0.412 119.954 120.400 -0.057 0.000 2.305 89 D HA -0.048 4.592 4.640 0.000 0.000 0.206 89 D C 0.849 177.160 176.300 0.019 0.000 0.974 89 D CA 0.123 54.111 54.000 -0.020 0.000 0.871 89 D CB -0.018 40.769 40.800 -0.021 0.000 0.947 89 D HN 0.206 nan 8.370 nan 0.000 0.516 90 R N 1.391 121.912 120.500 0.035 0.000 2.490 90 R HA 0.108 4.448 4.340 0.000 0.000 0.280 90 R C -0.299 176.131 176.300 0.217 0.000 1.077 90 R CA 0.130 56.306 56.100 0.125 0.000 1.065 90 R CB 0.507 30.917 30.300 0.184 0.000 1.003 90 R HN -0.076 nan 8.270 nan 0.000 0.470 91 Q N 2.727 122.681 119.800 0.257 0.000 2.454 91 Q HA 0.281 4.621 4.340 0.000 0.000 0.255 91 Q C -0.384 175.727 176.000 0.186 0.000 1.034 91 Q CA -0.222 55.737 55.803 0.261 0.000 0.736 91 Q CB 1.997 30.816 28.738 0.135 0.000 1.210 91 Q HN 1.038 nan 8.270 nan 0.000 0.500 92 G N 0.663 109.495 108.800 0.052 0.000 2.856 92 G HA2 -0.044 3.916 3.960 0.000 0.000 0.674 92 G HA3 -0.044 3.916 3.960 0.000 0.000 0.674 92 G C 0.459 175.187 174.900 -0.287 0.000 1.519 92 G CA -0.064 44.747 45.100 -0.482 0.000 0.940 92 G HN 1.209 nan 8.290 nan 0.000 0.564 93 G N -0.717 107.869 108.800 -0.357 0.000 2.248 93 G HA2 -0.191 3.769 3.960 0.000 0.000 0.263 93 G HA3 -0.191 3.769 3.960 0.000 0.000 0.263 93 G C 0.711 175.635 174.900 0.039 0.000 1.082 93 G CA 1.069 46.104 45.100 -0.108 0.000 0.863 93 G HN 1.585 nan 8.290 nan 0.000 0.495 94 Y N -0.717 119.477 120.300 -0.177 0.000 2.546 94 Y HA 0.246 4.796 4.550 0.000 0.000 0.287 94 Y C 1.893 177.634 175.900 -0.265 0.000 1.158 94 Y CA 0.516 58.376 58.100 -0.400 0.000 1.307 94 Y CB 0.636 38.706 38.460 -0.650 0.000 1.036 94 Y HN 0.375 nan 8.280 nan 0.000 0.532 95 T N 0.782 115.330 114.554 -0.011 0.000 2.908 95 T HA 0.516 4.866 4.350 0.000 0.000 0.290 95 T C -1.154 173.553 174.700 0.011 0.000 1.034 95 T CA -0.756 61.344 62.100 -0.001 0.000 1.010 95 T CB 1.758 70.615 68.868 -0.017 0.000 1.068 95 T HN 0.182 nan 8.240 nan 0.000 0.481 96 R N 2.519 123.033 120.500 0.024 0.000 2.621 96 R HA 0.739 5.079 4.340 0.000 0.000 0.284 96 R C -2.201 174.109 176.300 0.018 0.000 0.998 96 R CA -0.601 55.513 56.100 0.023 0.000 0.895 96 R CB 1.671 31.994 30.300 0.037 0.000 1.195 96 R HN 0.464 nan 8.270 nan 0.000 0.450 97 V N 5.972 125.892 119.914 0.010 0.000 2.525 97 V HA 0.478 4.598 4.120 0.000 0.000 0.299 97 V C -0.722 175.377 176.094 0.007 0.000 1.034 97 V CA -0.674 61.630 62.300 0.008 0.000 0.863 97 V CB 1.709 33.531 31.823 -0.001 0.000 0.999 97 V HN 0.646 nan 8.190 nan 0.000 0.423 98 L N 5.765 126.994 121.223 0.010 0.000 2.410 98 L HA 0.581 4.921 4.340 0.000 0.000 0.270 98 L C -0.099 176.775 176.870 0.007 0.000 0.983 98 L CA -0.914 53.931 54.840 0.008 0.000 0.822 98 L CB 2.356 44.422 42.059 0.011 0.000 1.285 98 L HN 0.571 nan 8.230 nan 0.000 0.409 99 K N 3.049 123.452 120.400 0.005 0.000 2.368 99 K HA 0.375 4.695 4.320 0.000 0.000 0.282 99 K C -0.779 175.824 176.600 0.004 0.000 1.035 99 K CA -0.620 55.669 56.287 0.004 0.000 0.973 99 K CB 1.294 33.795 32.500 0.002 0.000 0.957 99 K HN 0.174 nan 8.250 nan 0.000 0.474 100 L N 1.854 123.079 121.223 0.004 0.000 2.399 100 L HA 0.366 4.706 4.340 0.000 0.000 0.266 100 L C 0.676 177.547 176.870 0.003 0.000 1.114 100 L CA -0.505 54.337 54.840 0.004 0.000 0.804 100 L CB 0.755 42.816 42.059 0.004 0.000 1.146 100 L HN 0.909 nan 8.230 nan 0.000 0.451 101 A N 1.347 124.168 122.820 0.002 0.000 2.271 101 A HA 0.625 4.945 4.320 0.000 0.000 0.288 101 A C -0.405 177.180 177.584 0.001 0.000 1.094 101 A CA -0.264 51.774 52.037 0.002 0.000 0.828 101 A CB 0.122 19.123 19.000 0.002 0.000 1.091 101 A HN 0.798 nan 8.150 nan 0.000 0.493 102 E N -0.677 119.524 120.200 0.001 0.000 7.527 102 E HA -0.119 4.231 4.350 0.000 0.000 0.389 102 E C -0.654 175.946 176.600 0.001 0.000 0.568 102 E CA 0.368 56.769 56.400 0.001 0.000 1.067 102 E CB -0.223 29.477 29.700 0.001 0.000 0.942 102 E HN 0.777 nan 8.360 nan 0.000 0.262 103 R N 1.999 122.499 120.500 0.000 0.000 2.606 103 R HA 0.523 4.863 4.340 0.000 0.000 0.249 103 R C 0.173 176.473 176.300 0.000 0.000 1.127 103 R CA -0.942 55.158 56.100 0.000 0.000 1.133 103 R CB 0.614 30.914 30.300 -0.000 0.000 1.243 103 R HN 0.301 nan 8.270 nan 0.000 0.558 104 R N 1.278 121.778 120.500 -0.000 0.000 2.370 104 R HA 0.051 4.391 4.340 0.000 0.000 0.309 104 R C -0.018 176.282 176.300 0.000 0.000 1.059 104 R CA 0.161 56.261 56.100 0.000 0.000 0.981 104 R CB 0.509 30.809 30.300 0.000 0.000 0.972 104 R HN 0.296 nan 8.270 nan 0.000 0.437 105 R N 2.176 122.676 120.500 0.000 0.000 4.860 105 R HA 0.064 4.404 4.340 0.000 0.000 0.191 105 R C 0.842 177.142 176.300 0.000 0.000 1.936 105 R CA 0.147 56.247 56.100 0.000 0.000 1.609 105 R CB 0.274 30.574 30.300 0.000 0.000 1.392 105 R HN 0.848 nan 8.270 nan 0.000 0.844 106 G N 0.471 109.271 108.800 0.000 0.000 3.894 106 G HA2 -0.093 3.867 3.960 0.000 0.000 0.179 106 G HA3 -0.093 3.867 3.960 0.000 0.000 0.179 106 G C 0.095 174.995 174.900 0.000 0.000 1.083 106 G CA 0.069 45.169 45.100 0.000 0.000 0.841 106 G HN 0.475 nan 8.290 nan 0.000 0.598 107 D N -1.810 118.589 120.400 -0.000 0.000 2.649 107 D HA 0.105 4.745 4.640 0.000 0.000 0.507 107 D C 1.248 177.547 176.300 -0.001 0.000 1.091 107 D CA 0.757 54.756 54.000 -0.001 0.000 1.076 107 D CB -1.047 39.752 40.800 -0.001 0.000 1.647 107 D HN 1.220 nan 8.370 nan 0.000 0.356 108 G N 0.770 109.569 108.800 -0.001 0.000 2.305 108 G HA2 0.061 4.021 3.960 0.000 0.000 0.287 108 G HA3 0.061 4.021 3.960 0.000 0.000 0.287 108 G C 0.504 175.403 174.900 -0.002 0.000 1.036 108 G CA 0.437 45.537 45.100 -0.001 0.000 0.887 108 G HN 1.123 nan 8.290 nan 0.000 0.505 109 A N 0.838 123.657 122.820 -0.002 0.000 2.328 109 A HA 0.760 5.080 4.320 0.000 0.000 0.284 109 A C -1.258 176.325 177.584 -0.002 0.000 1.160 109 A CA -1.309 50.726 52.037 -0.002 0.000 0.818 109 A CB 0.946 19.944 19.000 -0.003 0.000 1.087 109 A HN 0.280 nan 8.150 nan 0.000 0.504 110 P HA 0.303 nan 4.420 nan 0.000 0.276 110 P C -0.814 176.486 177.300 -0.001 0.000 1.235 110 P CA 0.210 63.309 63.100 -0.001 0.000 0.772 110 P CB 0.779 32.478 31.700 -0.002 0.000 0.871 111 L N 2.420 123.643 121.223 0.001 0.000 2.334 111 L HA 0.867 5.207 4.340 0.000 0.000 0.270 111 L C 0.444 177.315 176.870 0.003 0.000 1.018 111 L CA -0.963 53.879 54.840 0.002 0.000 0.811 111 L CB 1.765 43.826 42.059 0.003 0.000 1.271 111 L HN 0.408 nan 8.230 nan 0.000 0.443 112 A N 1.873 124.696 122.820 0.004 0.000 2.587 112 A HA 0.784 5.104 4.320 0.000 0.000 0.293 112 A C -1.161 176.428 177.584 0.009 0.000 1.087 112 A CA -0.579 51.461 52.037 0.005 0.000 0.692 112 A CB 2.002 21.004 19.000 0.003 0.000 1.291 112 A HN 0.726 nan 8.150 nan 0.000 0.407 113 L N -0.410 120.819 121.223 0.011 0.000 2.334 113 L HA 0.980 5.320 4.340 0.000 0.000 0.272 113 L C -1.369 175.513 176.870 0.020 0.000 1.020 113 L CA -0.943 53.908 54.840 0.017 0.000 0.812 113 L CB 1.957 44.026 42.059 0.018 0.000 1.264 113 L HN 0.353 nan 8.230 nan 0.000 0.439 114 V N 2.044 121.975 119.914 0.028 0.000 2.380 114 V HA 0.436 4.556 4.120 0.000 0.000 0.286 114 V C -0.175 175.946 176.094 0.045 0.000 1.015 114 V CA -0.371 61.948 62.300 0.032 0.000 0.834 114 V CB 1.076 32.917 31.823 0.030 0.000 1.009 114 V HN 0.921 nan 8.190 nan 0.000 0.428 115 E N 2.902 123.129 120.200 0.045 0.000 2.239 115 E HA 0.517 4.867 4.350 0.000 0.000 0.261 115 E C 0.150 176.792 176.600 0.069 0.000 1.016 115 E CA -0.755 55.680 56.400 0.059 0.000 0.882 115 E CB 1.905 31.637 29.700 0.054 0.000 1.190 115 E HN 0.586 nan 8.360 nan 0.000 0.415 116 L N 1.895 123.173 121.223 0.093 0.000 2.607 116 L HA 0.174 4.514 4.340 0.000 0.000 0.228 116 L C -0.642 176.337 176.870 0.182 0.000 1.123 116 L CA 0.021 54.935 54.840 0.123 0.000 0.890 116 L CB 0.550 42.702 42.059 0.155 0.000 1.103 116 L HN 0.411 nan 8.230 nan 0.000 0.468 117 V N 0.592 120.598 119.914 0.153 0.000 3.511 117 V HA -0.243 3.877 4.120 0.000 0.000 0.502 117 V C -0.315 175.916 176.094 0.229 0.000 0.682 117 V CA 0.950 63.358 62.300 0.181 0.000 2.051 117 V CB -0.604 31.337 31.823 0.197 0.000 2.482 117 V HN 0.713 nan 8.190 nan 0.000 0.508 118 E N 0.000 120.273 120.200 0.122 0.000 2.725 118 E HA 0.000 4.350 4.350 0.000 0.000 0.291 118 E CA 0.000 56.426 56.400 0.044 0.000 0.976 118 E CB 0.000 29.686 29.700 -0.024 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440