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 1vzz_1_A DATA FIRST_RESID 2 DATA SEQUENCE NLPTAQEVQG LMARYIELVD VGDIEAIVQM FADDATVEDP FGQPPIHGRE DATA SEQUENCE QIAAFYRQGL GXXKVRACLT GPVRASHNGC GAMPFRVEMV XXXXPCALDV DATA SEQUENCE ILVMRFDEHG RIQTMQAYWS EVNLSV 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.526 175.510 0.026 0.000 1.280 2 N CA 0.000 53.078 53.050 0.048 0.000 0.885 2 N CB 0.000 38.514 38.487 0.046 0.000 1.341 3 L N -0.013 121.209 121.223 -0.001 0.000 2.093 3 L HA 0.114 4.469 4.340 0.024 0.000 0.208 3 L C -1.235 175.623 176.870 -0.019 0.000 1.085 3 L CA 0.713 55.542 54.840 -0.018 0.000 0.755 3 L CB -1.313 40.718 42.059 -0.047 0.000 0.904 3 L HN 0.021 nan 8.230 nan 0.000 0.435 4 P HA -0.031 nan 4.420 nan 0.000 0.262 4 P C 0.095 177.365 177.300 -0.051 0.000 1.182 4 P CA 0.412 63.465 63.100 -0.078 0.000 0.761 4 P CB 0.356 31.955 31.700 -0.168 0.000 0.795 5 T N 0.069 114.596 114.554 -0.044 0.000 2.698 5 T HA 0.363 4.728 4.350 0.024 0.000 0.295 5 T C 1.465 176.142 174.700 -0.037 0.000 1.007 5 T CA -0.055 62.044 62.100 -0.002 0.000 0.980 5 T CB 0.476 69.351 68.868 0.011 0.000 1.036 5 T HN 0.278 nan 8.240 nan 0.000 0.526 6 A N 0.393 123.201 122.820 -0.020 0.000 1.883 6 A HA -0.136 4.199 4.320 0.024 0.000 0.217 6 A C 2.506 180.044 177.584 -0.078 0.000 1.186 6 A CA 1.885 53.863 52.037 -0.098 0.000 0.624 6 A CB -1.196 17.703 19.000 -0.168 0.000 0.822 6 A HN 0.932 nan 8.150 nan 0.000 0.444 7 Q N -0.591 119.180 119.800 -0.048 0.000 2.124 7 Q HA -0.189 4.165 4.340 0.024 0.000 0.202 7 Q C 1.938 177.892 176.000 -0.076 0.000 0.977 7 Q CA 1.542 57.315 55.803 -0.049 0.000 0.850 7 Q CB -0.226 28.495 28.738 -0.029 0.000 0.901 7 Q HN 0.773 nan 8.270 nan 0.000 0.429 8 E N 0.176 120.319 120.200 -0.094 0.000 2.150 8 E HA -0.127 4.238 4.350 0.024 0.000 0.193 8 E C 2.097 178.560 176.600 -0.229 0.000 0.985 8 E CA 0.983 57.298 56.400 -0.142 0.000 0.814 8 E CB 0.090 29.706 29.700 -0.140 0.000 0.752 8 E HN 0.118 nan 8.360 nan 0.000 0.466 9 V N 1.547 121.326 119.914 -0.224 0.000 2.358 9 V HA -0.282 3.852 4.120 0.024 0.000 0.246 9 V C 2.286 178.282 176.094 -0.164 0.000 1.047 9 V CA 1.760 63.891 62.300 -0.281 0.000 1.035 9 V CB -0.488 31.254 31.823 -0.136 0.000 0.658 9 V HN 0.256 nan 8.190 nan 0.000 0.452 10 Q N -0.028 119.712 119.800 -0.100 0.000 2.077 10 Q HA -0.195 4.159 4.340 0.024 0.000 0.206 10 Q C 2.368 178.334 176.000 -0.057 0.000 0.989 10 Q CA 1.886 57.656 55.803 -0.056 0.000 0.853 10 Q CB -0.600 28.111 28.738 -0.044 0.000 0.907 10 Q HN 0.728 nan 8.270 nan 0.000 0.418 11 G N 0.758 109.509 108.800 -0.082 0.000 2.421 11 G HA2 -0.212 3.762 3.960 0.024 0.000 0.216 11 G HA3 -0.212 3.762 3.960 0.024 0.000 0.216 11 G C 1.411 176.267 174.900 -0.073 0.000 1.171 11 G CA 0.524 45.582 45.100 -0.070 0.000 0.775 11 G HN 0.165 nan 8.290 nan 0.000 0.543 12 L N -0.185 120.950 121.223 -0.147 0.000 2.046 12 L HA -0.036 4.318 4.340 0.024 0.000 0.208 12 L C 3.108 180.003 176.870 0.041 0.000 1.077 12 L CA 1.046 55.808 54.840 -0.130 0.000 0.747 12 L CB -0.324 41.448 42.059 -0.478 0.000 0.896 12 L HN 0.221 nan 8.230 nan 0.000 0.432 13 M N -0.809 118.821 119.600 0.051 0.000 2.175 13 M HA -0.147 4.348 4.480 0.024 0.000 0.264 13 M C 2.475 178.826 176.300 0.085 0.000 1.063 13 M CA 1.660 57.026 55.300 0.110 0.000 1.119 13 M CB -0.456 32.196 32.600 0.086 0.000 1.377 13 M HN 0.314 nan 8.290 nan 0.000 0.415 14 A N 0.349 123.192 122.820 0.039 0.000 1.930 14 A HA -0.169 4.165 4.320 0.024 0.000 0.217 14 A C 2.100 179.699 177.584 0.026 0.000 1.175 14 A CA 1.716 53.767 52.037 0.024 0.000 0.627 14 A CB -0.547 18.456 19.000 0.005 0.000 0.815 14 A HN 0.420 nan 8.150 nan 0.000 0.443 15 R N -1.487 119.032 120.500 0.032 0.000 2.075 15 R HA -0.162 4.193 4.340 0.024 0.000 0.232 15 R C 1.955 178.271 176.300 0.028 0.000 1.126 15 R CA 1.875 57.986 56.100 0.019 0.000 0.963 15 R CB -0.844 29.464 30.300 0.014 0.000 0.858 15 R HN 0.570 nan 8.270 nan 0.000 0.435 16 Y N 0.550 120.825 120.300 -0.042 0.000 2.114 16 Y HA -0.236 4.327 4.550 0.021 0.000 0.282 16 Y C 1.723 177.569 175.900 -0.090 0.000 1.165 16 Y CA 1.883 59.950 58.100 -0.056 0.000 1.148 16 Y CB -0.119 38.313 38.460 -0.047 0.000 0.972 16 Y HN 0.039 nan 8.280 nan 0.000 0.504 17 I N 0.407 120.981 120.570 0.006 0.000 2.226 17 I HA -0.239 3.945 4.170 0.024 0.000 0.245 17 I C 2.273 178.307 176.117 -0.139 0.000 1.100 17 I CA 1.548 62.773 61.300 -0.125 0.000 1.374 17 I CB -1.312 36.639 38.000 -0.083 0.000 1.057 17 I HN 0.284 nan 8.210 nan 0.000 0.413 18 E N 1.094 121.241 120.200 -0.087 0.000 2.058 18 E HA -0.174 4.191 4.350 0.024 0.000 0.194 18 E C 2.347 178.883 176.600 -0.107 0.000 0.997 18 E CA 1.167 57.523 56.400 -0.073 0.000 0.801 18 E CB -0.419 29.254 29.700 -0.045 0.000 0.746 18 E HN 0.399 nan 8.360 nan 0.000 0.450 19 L N -0.547 120.586 121.223 -0.150 0.000 2.046 19 L HA -0.175 4.179 4.340 0.024 0.000 0.208 19 L C 2.333 179.074 176.870 -0.215 0.000 1.077 19 L CA 0.765 55.501 54.840 -0.174 0.000 0.747 19 L CB -0.453 41.488 42.059 -0.197 0.000 0.896 19 L HN 0.076 nan 8.230 nan 0.000 0.432 20 V N -0.104 119.620 119.914 -0.316 0.000 2.343 20 V HA -0.309 3.826 4.120 0.024 0.000 0.247 20 V C 2.186 178.208 176.094 -0.120 0.000 1.051 20 V CA 2.092 64.240 62.300 -0.254 0.000 1.036 20 V CB -0.477 31.162 31.823 -0.307 0.000 0.654 20 V HN 0.465 nan 8.190 nan 0.000 0.451 21 D N 0.369 120.708 120.400 -0.102 0.000 2.149 21 D HA -0.151 4.503 4.640 0.024 0.000 0.198 21 D C 1.900 178.173 176.300 -0.045 0.000 0.990 21 D CA 1.750 55.720 54.000 -0.051 0.000 0.839 21 D CB -0.015 40.762 40.800 -0.038 0.000 0.948 21 D HN 0.427 nan 8.370 nan 0.000 0.460 22 V N -3.590 116.289 119.914 -0.059 0.000 3.406 22 V HA 0.381 4.516 4.120 0.024 0.000 0.263 22 V C 1.544 177.610 176.094 -0.047 0.000 1.172 22 V CA 0.607 62.880 62.300 -0.046 0.000 1.140 22 V CB -0.421 31.375 31.823 -0.045 0.000 0.784 22 V HN 0.265 nan 8.190 nan 0.000 0.467 23 G N 0.847 109.610 108.800 -0.062 0.000 2.212 23 G HA2 -0.253 3.722 3.960 0.024 0.000 0.255 23 G HA3 -0.253 3.722 3.960 0.024 0.000 0.255 23 G C -0.097 174.770 174.900 -0.055 0.000 1.062 23 G CA 0.414 45.482 45.100 -0.053 0.000 0.815 23 G HN 0.645 nan 8.290 nan 0.000 0.497 24 D N 0.152 120.508 120.400 -0.075 0.000 2.494 24 D HA 0.373 5.028 4.640 0.024 0.000 0.217 24 D C 1.817 178.068 176.300 -0.082 0.000 1.153 24 D CA -0.653 53.309 54.000 -0.063 0.000 0.954 24 D CB 0.144 40.908 40.800 -0.059 0.000 1.034 24 D HN 0.098 nan 8.370 nan 0.000 0.518 25 I N 2.801 123.335 120.570 -0.059 0.000 2.163 25 I HA -0.270 3.914 4.170 0.024 0.000 0.243 25 I C 2.158 178.245 176.117 -0.051 0.000 1.085 25 I CA 1.224 62.489 61.300 -0.058 0.000 1.347 25 I CB -0.249 37.754 38.000 0.004 0.000 1.044 25 I HN 0.284 nan 8.210 nan 0.000 0.408 26 E N 0.525 120.710 120.200 -0.024 0.000 2.085 26 E HA -0.180 4.185 4.350 0.024 0.000 0.194 26 E C 2.341 178.938 176.600 -0.005 0.000 0.994 26 E CA 1.548 57.944 56.400 -0.007 0.000 0.801 26 E CB -0.535 29.164 29.700 -0.002 0.000 0.743 26 E HN 0.519 nan 8.360 nan 0.000 0.453 27 A N 0.314 123.120 122.820 -0.023 0.000 1.898 27 A HA -0.115 4.219 4.320 0.024 0.000 0.216 27 A C 2.238 179.814 177.584 -0.013 0.000 1.181 27 A CA 1.063 53.090 52.037 -0.017 0.000 0.620 27 A CB -0.548 18.431 19.000 -0.035 0.000 0.819 27 A HN 0.194 nan 8.150 nan 0.000 0.442 28 I N -0.396 120.128 120.570 -0.075 0.000 2.142 28 I HA -0.216 3.968 4.170 0.024 0.000 0.240 28 I C 2.336 178.524 176.117 0.118 0.000 1.078 28 I CA 1.239 62.481 61.300 -0.098 0.000 1.343 28 I CB -0.414 37.331 38.000 -0.425 0.000 1.046 28 I HN 0.139 nan 8.210 nan 0.000 0.405 29 V N 0.328 120.271 119.914 0.049 0.000 2.392 29 V HA -0.313 3.821 4.120 0.024 0.000 0.249 29 V C 2.437 178.676 176.094 0.243 0.000 1.059 29 V CA 1.855 64.240 62.300 0.142 0.000 1.051 29 V CB -0.681 31.167 31.823 0.042 0.000 0.658 29 V HN 0.431 nan 8.190 nan 0.000 0.455 30 Q N -0.525 119.364 119.800 0.148 0.000 2.226 30 Q HA -0.135 4.219 4.340 0.024 0.000 0.204 30 Q C 2.056 178.153 176.000 0.163 0.000 0.975 30 Q CA 1.664 57.543 55.803 0.127 0.000 0.866 30 Q CB -0.353 28.428 28.738 0.072 0.000 0.915 30 Q HN 0.599 nan 8.270 nan 0.000 0.440 31 M N -0.788 118.931 119.600 0.198 0.000 2.374 31 M HA -0.034 4.461 4.480 0.024 0.000 0.264 31 M C -0.352 175.997 176.300 0.081 0.000 1.067 31 M CA 0.380 55.757 55.300 0.130 0.000 1.103 31 M CB 0.091 32.741 32.600 0.083 0.000 1.402 31 M HN 0.018 nan 8.290 nan 0.000 0.444 32 F N 0.178 120.182 119.950 0.090 0.000 2.371 32 F HA 0.455 4.995 4.527 0.021 0.000 0.329 32 F C 0.790 176.627 175.800 0.062 0.000 1.107 32 F CA -1.254 56.792 58.000 0.076 0.000 1.137 32 F CB 0.399 39.453 39.000 0.089 0.000 1.214 32 F HN -0.108 nan 8.300 nan 0.000 0.536 33 A N 1.386 124.343 122.820 0.229 0.000 2.286 33 A HA 0.271 4.605 4.320 0.024 0.000 0.286 33 A C 0.976 178.646 177.584 0.143 0.000 1.097 33 A CA -0.617 51.504 52.037 0.140 0.000 0.821 33 A CB 0.222 19.287 19.000 0.109 0.000 1.076 33 A HN 0.803 nan 8.150 nan 0.000 0.490 34 D N 0.727 121.178 120.400 0.085 0.000 2.149 34 D HA -0.177 4.478 4.640 0.024 0.000 0.198 34 D C 0.858 177.207 176.300 0.081 0.000 0.990 34 D CA 1.862 55.906 54.000 0.073 0.000 0.839 34 D CB -0.154 40.671 40.800 0.041 0.000 0.948 34 D HN 0.777 nan 8.370 nan 0.000 0.460 35 D N 0.874 121.320 120.400 0.076 0.000 2.349 35 D HA 0.079 4.734 4.640 0.024 0.000 0.224 35 D C 0.757 177.108 176.300 0.085 0.000 1.029 35 D CA -0.032 54.008 54.000 0.065 0.000 0.879 35 D CB -0.190 40.638 40.800 0.045 0.000 0.906 35 D HN -0.008 nan 8.370 nan 0.000 0.528 36 A N 1.337 124.236 122.820 0.131 0.000 2.586 36 A HA 0.305 4.639 4.320 0.024 0.000 0.231 36 A C 0.720 178.394 177.584 0.151 0.000 1.055 36 A CA 0.585 52.730 52.037 0.180 0.000 0.756 36 A CB -0.098 19.123 19.000 0.367 0.000 0.988 36 A HN 0.375 nan 8.150 nan 0.000 0.509 37 T N -0.788 113.847 114.554 0.135 0.000 2.861 37 T HA 0.610 4.975 4.350 0.024 0.000 0.287 37 T C -0.771 173.981 174.700 0.086 0.000 1.003 37 T CA -0.722 61.433 62.100 0.092 0.000 0.977 37 T CB 1.328 70.227 68.868 0.051 0.000 0.996 37 T HN 0.723 nan 8.240 nan 0.000 0.448 38 V N 2.825 122.738 119.914 -0.001 0.000 2.495 38 V HA 0.505 4.639 4.120 0.024 0.000 0.298 38 V C -0.364 175.646 176.094 -0.139 0.000 1.031 38 V CA -0.745 61.520 62.300 -0.057 0.000 0.871 38 V CB 1.628 33.312 31.823 -0.230 0.000 0.988 38 V HN 1.009 nan 8.190 nan 0.000 0.432 39 E N 3.482 123.644 120.200 -0.063 0.000 2.207 39 E HA 0.446 4.810 4.350 0.024 0.000 0.250 39 E C -1.390 175.192 176.600 -0.030 0.000 0.890 39 E CA -0.407 55.947 56.400 -0.077 0.000 0.749 39 E CB 1.647 31.350 29.700 0.004 0.000 1.193 39 E HN 0.581 nan 8.360 nan 0.000 0.423 40 D N 4.037 124.396 120.400 -0.068 0.000 2.478 40 D HA 0.182 4.837 4.640 0.024 0.000 0.240 40 D C -2.626 173.785 176.300 0.185 0.000 1.364 40 D CA -1.792 52.300 54.000 0.154 0.000 0.987 40 D CB 1.860 42.859 40.800 0.331 0.000 1.328 40 D HN 0.140 nan 8.370 nan 0.000 0.584 41 P HA 0.232 nan 4.420 nan 0.000 0.277 41 P C 0.015 177.137 177.300 -0.297 0.000 1.240 41 P CA -0.579 62.282 63.100 -0.398 0.000 0.798 41 P CB 0.693 31.595 31.700 -1.330 0.000 0.979 42 F N 1.538 121.218 119.950 -0.450 0.000 2.608 42 F HA 0.297 4.838 4.527 0.023 0.000 0.380 42 F C 1.450 177.023 175.800 -0.379 0.000 1.083 42 F CA 2.226 59.934 58.000 -0.487 0.000 1.266 42 F CB -0.150 38.272 39.000 -0.964 0.000 1.076 42 F HN 0.733 nan 8.300 nan 0.000 0.574 43 G N 3.476 111.709 108.800 -0.945 0.000 2.316 43 G HA2 -0.159 3.815 3.960 0.024 0.000 0.203 43 G HA3 -0.159 3.815 3.960 0.024 0.000 0.203 43 G C 0.014 174.657 174.900 -0.428 0.000 0.999 43 G CA -0.326 44.383 45.100 -0.651 0.000 0.649 43 G HN 0.611 nan 8.290 nan 0.000 0.489 44 Q N 1.623 121.203 119.800 -0.368 0.000 2.260 44 Q HA 0.450 4.804 4.340 0.024 0.000 0.242 44 Q C -2.172 173.690 176.000 -0.229 0.000 0.932 44 Q CA -1.565 54.091 55.803 -0.245 0.000 0.891 44 Q CB 1.257 29.882 28.738 -0.189 0.000 1.222 44 Q HN 0.355 nan 8.270 nan 0.000 0.453 45 P HA 0.094 nan 4.420 nan 0.000 0.266 45 P C -2.495 174.734 177.300 -0.119 0.000 1.195 45 P CA -0.923 62.099 63.100 -0.129 0.000 0.768 45 P CB -0.466 31.182 31.700 -0.088 0.000 0.838 46 P HA 0.187 nan 4.420 nan 0.000 0.267 46 P C -0.154 177.147 177.300 0.003 0.000 1.205 46 P CA 0.522 63.596 63.100 -0.042 0.000 0.765 46 P CB 0.287 31.984 31.700 -0.004 0.000 0.828 47 I N 4.868 125.396 120.570 -0.071 0.000 2.354 47 I HA 0.329 4.514 4.170 0.024 0.000 0.292 47 I C 0.641 176.735 176.117 -0.038 0.000 0.989 47 I CA -0.594 60.625 61.300 -0.135 0.000 1.188 47 I CB 0.880 38.700 38.000 -0.299 0.000 1.342 47 I HN 0.510 nan 8.210 nan 0.000 0.457 48 H N 3.708 122.727 119.070 -0.085 0.000 2.946 48 H HA 0.775 5.345 4.556 0.023 0.000 0.365 48 H C -0.304 174.998 175.328 -0.043 0.000 1.197 48 H CA -1.297 54.719 56.048 -0.054 0.000 1.131 48 H CB 2.012 31.756 29.762 -0.030 0.000 1.849 48 H HN 0.794 nan 8.280 nan 0.000 0.555 49 G N 1.347 110.178 108.800 0.052 0.000 3.209 49 G HA2 -0.176 3.799 3.960 0.024 0.000 0.686 49 G HA3 -0.176 3.799 3.960 0.024 0.000 0.686 49 G C 0.421 175.307 174.900 -0.024 0.000 1.065 49 G CA -0.147 44.956 45.100 0.004 0.000 0.812 49 G HN 0.718 nan 8.290 nan 0.000 0.573 50 R N 0.842 121.343 120.500 0.002 0.000 2.096 50 R HA -0.170 4.185 4.340 0.024 0.000 0.240 50 R C 2.452 178.746 176.300 -0.010 0.000 1.139 50 R CA 2.058 58.155 56.100 -0.005 0.000 0.952 50 R CB -0.142 30.170 30.300 0.021 0.000 0.854 50 R HN 0.802 nan 8.270 nan 0.000 0.436 51 E N 0.671 120.866 120.200 -0.008 0.000 2.118 51 E HA -0.269 4.096 4.350 0.024 0.000 0.195 51 E C 1.849 178.443 176.600 -0.011 0.000 0.992 51 E CA 1.415 57.812 56.400 -0.005 0.000 0.804 51 E CB 0.155 29.850 29.700 -0.008 0.000 0.741 51 E HN 0.231 nan 8.360 nan 0.000 0.458 52 Q N 0.479 120.255 119.800 -0.040 0.000 2.046 52 Q HA -0.040 4.315 4.340 0.024 0.000 0.200 52 Q C 2.175 178.161 176.000 -0.023 0.000 0.975 52 Q CA 1.463 57.233 55.803 -0.055 0.000 0.836 52 Q CB -0.123 28.533 28.738 -0.136 0.000 0.896 52 Q HN 0.415 nan 8.270 nan 0.000 0.428 53 I N 0.037 120.575 120.570 -0.052 0.000 2.315 53 I HA -0.244 3.941 4.170 0.024 0.000 0.248 53 I C 2.090 178.282 176.117 0.126 0.000 1.117 53 I CA 0.925 62.198 61.300 -0.045 0.000 1.404 53 I CB -0.377 37.473 38.000 -0.248 0.000 1.071 53 I HN 0.154 nan 8.210 nan 0.000 0.419 54 A N 0.811 123.677 122.820 0.077 0.000 1.902 54 A HA -0.137 4.197 4.320 0.024 0.000 0.217 54 A C 2.542 180.198 177.584 0.119 0.000 1.181 54 A CA 1.784 53.888 52.037 0.112 0.000 0.623 54 A CB -0.771 18.260 19.000 0.052 0.000 0.818 54 A HN 0.414 nan 8.150 nan 0.000 0.443 55 A N -1.264 121.605 122.820 0.080 0.000 1.930 55 A HA -0.001 4.333 4.320 0.024 0.000 0.217 55 A C 2.008 179.637 177.584 0.075 0.000 1.175 55 A CA 1.511 53.584 52.037 0.061 0.000 0.627 55 A CB -0.674 18.348 19.000 0.037 0.000 0.815 55 A HN 0.701 nan 8.150 nan 0.000 0.443 56 F N -0.594 119.315 119.950 -0.068 0.000 2.102 56 F HA -0.173 4.368 4.527 0.023 0.000 0.298 56 F C 2.020 177.719 175.800 -0.168 0.000 1.105 56 F CA 1.658 59.571 58.000 -0.146 0.000 1.239 56 F CB -0.444 38.409 39.000 -0.245 0.000 0.991 56 F HN 0.283 nan 8.300 nan 0.000 0.474 57 Y N -0.065 120.195 120.300 -0.067 0.000 2.314 57 Y HA -0.100 4.466 4.550 0.026 0.000 0.293 57 Y C 2.623 178.438 175.900 -0.142 0.000 1.129 57 Y CA 1.475 59.481 58.100 -0.156 0.000 1.201 57 Y CB -0.685 37.771 38.460 -0.006 0.000 0.999 57 Y HN -0.054 nan 8.280 nan 0.000 0.541 58 R N 0.436 120.966 120.500 0.051 0.000 2.083 58 R HA -0.215 4.139 4.340 0.024 0.000 0.237 58 R C 2.245 178.518 176.300 -0.044 0.000 1.137 58 R CA 1.794 57.901 56.100 0.011 0.000 0.951 58 R CB -0.555 29.755 30.300 0.017 0.000 0.851 58 R HN 0.230 nan 8.270 nan 0.000 0.434 59 Q N -1.043 118.703 119.800 -0.090 0.000 2.124 59 Q HA -0.006 4.348 4.340 0.024 0.000 0.202 59 Q C 1.805 177.716 176.000 -0.149 0.000 0.977 59 Q CA 2.044 57.782 55.803 -0.108 0.000 0.850 59 Q CB -0.588 28.085 28.738 -0.109 0.000 0.901 59 Q HN 0.445 nan 8.270 nan 0.000 0.429 60 G N -0.710 107.940 108.800 -0.249 0.000 2.411 60 G HA2 -0.044 3.930 3.960 0.024 0.000 0.213 60 G HA3 -0.044 3.930 3.960 0.024 0.000 0.213 60 G C 1.101 175.933 174.900 -0.112 0.000 1.166 60 G CA 0.584 45.543 45.100 -0.234 0.000 0.802 60 G HN 0.364 nan 8.290 nan 0.000 0.533 61 L N 0.465 121.651 121.223 -0.062 0.000 2.609 61 L HA 0.297 4.652 4.340 0.024 0.000 0.230 61 L C 1.958 178.815 176.870 -0.021 0.000 1.087 61 L CA -0.163 54.664 54.840 -0.021 0.000 0.874 61 L CB -0.202 41.867 42.059 0.017 0.000 1.114 61 L HN 0.200 nan 8.230 nan 0.000 0.488 66 V N 3.991 123.895 119.914 -0.017 0.000 2.572 66 V HA 0.243 4.378 4.120 0.024 0.000 0.291 66 V C 0.317 176.407 176.094 -0.006 0.000 1.039 66 V CA 0.124 62.416 62.300 -0.014 0.000 1.055 66 V CB 0.640 32.454 31.823 -0.015 0.000 0.969 66 V HN 0.127 nan 8.190 nan 0.000 0.482 67 R N 3.031 123.533 120.500 0.003 0.000 2.854 67 R HA 0.906 5.261 4.340 0.024 0.000 0.271 67 R C -0.814 175.509 176.300 0.038 0.000 0.994 67 R CA -0.751 55.356 56.100 0.011 0.000 0.945 67 R CB 2.407 32.712 30.300 0.009 0.000 1.194 67 R HN 0.752 nan 8.270 nan 0.000 0.476 68 A N 0.668 123.517 122.820 0.047 0.000 2.547 68 A HA 0.650 4.985 4.320 0.024 0.000 0.297 68 A C -1.039 176.597 177.584 0.087 0.000 1.056 68 A CA -0.762 51.338 52.037 0.105 0.000 0.688 68 A CB 1.139 20.214 19.000 0.125 0.000 1.282 68 A HN 0.958 nan 8.150 nan 0.000 0.400 69 C N 0.780 120.165 119.300 0.141 0.000 2.985 69 C HA 0.786 5.260 4.460 0.024 0.000 0.314 69 C C -0.539 174.549 174.990 0.163 0.000 1.215 69 C CA -0.990 58.092 59.018 0.107 0.000 1.414 69 C CB -0.093 27.690 27.740 0.072 0.000 1.842 69 C HN 0.967 nan 8.230 nan 0.000 0.477 70 L N 2.674 123.968 121.223 0.119 0.000 2.456 70 L HA 0.349 4.703 4.340 0.024 0.000 0.272 70 L C 1.621 178.562 176.870 0.119 0.000 1.189 70 L CA 0.728 55.653 54.840 0.141 0.000 0.846 70 L CB 1.456 43.566 42.059 0.085 0.000 1.111 70 L HN 1.050 nan 8.230 nan 0.000 0.475 71 T N -1.826 112.805 114.554 0.128 0.000 3.085 71 T HA 0.440 4.805 4.350 0.024 0.000 0.264 71 T C 0.352 175.091 174.700 0.065 0.000 1.019 71 T CA 0.060 62.210 62.100 0.084 0.000 0.910 71 T CB 0.454 69.367 68.868 0.074 0.000 1.059 71 T HN 0.734 nan 8.240 nan 0.000 0.542 72 G N 1.831 110.674 108.800 0.072 0.000 2.576 72 G HA2 0.597 4.571 3.960 0.024 0.000 0.290 72 G HA3 0.597 4.571 3.960 0.024 0.000 0.290 72 G C -3.313 171.618 174.900 0.052 0.000 1.442 72 G CA -1.183 43.949 45.100 0.053 0.000 0.792 72 G HN 0.026 nan 8.290 nan 0.000 0.491 73 P HA 0.337 nan 4.420 nan 0.000 0.272 73 P C 0.031 177.349 177.300 0.031 0.000 1.223 73 P CA -0.189 62.928 63.100 0.027 0.000 0.784 73 P CB 1.426 33.135 31.700 0.015 0.000 0.923 74 V N 3.714 123.642 119.914 0.024 0.000 2.572 74 V HA 0.074 4.208 4.120 0.024 0.000 0.291 74 V C 1.027 177.125 176.094 0.006 0.000 1.039 74 V CA 0.189 62.503 62.300 0.023 0.000 1.055 74 V CB -0.239 31.593 31.823 0.016 0.000 0.969 74 V HN 0.474 nan 8.190 nan 0.000 0.482 75 R N 3.937 124.441 120.500 0.006 0.000 2.204 75 R HA 0.641 4.995 4.340 0.024 0.000 0.341 75 R C 0.007 176.292 176.300 -0.026 0.000 1.035 75 R CA 0.148 56.239 56.100 -0.014 0.000 0.887 75 R CB 1.139 31.431 30.300 -0.013 0.000 1.114 75 R HN 0.878 nan 8.270 nan 0.000 0.473 76 A N 1.640 124.428 122.820 -0.054 0.000 2.311 76 A HA 0.745 5.079 4.320 0.024 0.000 0.334 76 A C -0.245 177.253 177.584 -0.144 0.000 1.139 76 A CA -0.512 51.478 52.037 -0.079 0.000 0.830 76 A CB 1.129 20.074 19.000 -0.092 0.000 1.234 76 A HN 0.729 nan 8.150 nan 0.000 0.483 77 S N -0.669 114.941 115.700 -0.149 0.000 2.806 77 S HA 0.541 5.025 4.470 0.024 0.000 0.315 77 S C 0.039 174.471 174.600 -0.280 0.000 1.127 77 S CA -0.587 57.490 58.200 -0.205 0.000 0.918 77 S CB 0.688 63.847 63.200 -0.068 0.000 1.240 77 S HN 0.653 nan 8.310 nan 0.000 0.552 78 H N 0.646 119.719 119.070 0.004 0.000 2.586 78 H HA 0.259 4.829 4.556 0.023 0.000 0.273 78 H C 0.475 175.806 175.328 0.005 0.000 0.997 78 H CA 0.470 56.518 56.048 -0.000 0.000 1.177 78 H CB -0.241 29.519 29.762 -0.003 0.000 1.471 78 H HN 0.825 nan 8.280 nan 0.000 0.538 79 N N -0.558 118.195 118.700 0.089 0.000 2.389 79 N HA 0.167 4.921 4.740 0.024 0.000 0.260 79 N C 0.768 176.316 175.510 0.062 0.000 1.191 79 N CA 0.217 53.308 53.050 0.068 0.000 0.885 79 N CB 0.820 39.340 38.487 0.055 0.000 1.162 79 N HN 0.071 nan 8.380 nan 0.000 0.512 80 G N 0.011 108.849 108.800 0.063 0.000 2.153 80 G HA2 -0.290 3.685 3.960 0.024 0.000 0.252 80 G HA3 -0.290 3.685 3.960 0.024 0.000 0.252 80 G C -0.036 174.969 174.900 0.174 0.000 0.994 80 G CA 0.215 45.376 45.100 0.102 0.000 0.698 80 G HN 0.505 nan 8.290 nan 0.000 0.521 81 C N -0.780 118.584 119.300 0.106 0.000 2.562 81 C HA 1.026 5.500 4.460 0.024 0.000 0.332 81 C C 0.808 175.845 174.990 0.079 0.000 1.201 81 C CA 0.123 59.203 59.018 0.103 0.000 1.803 81 C CB 1.487 29.253 27.740 0.042 0.000 2.328 81 C HN 1.232 nan 8.230 nan 0.000 0.500 82 G N -0.218 108.631 108.800 0.083 0.000 2.677 82 G HA2 0.828 4.802 3.960 0.024 0.000 0.291 82 G HA3 0.828 4.802 3.960 0.024 0.000 0.291 82 G C -1.906 173.018 174.900 0.040 0.000 1.435 82 G CA -0.076 45.057 45.100 0.055 0.000 0.826 82 G HN 1.243 nan 8.290 nan 0.000 0.491 83 A N 0.445 123.283 122.820 0.030 0.000 2.449 83 A HA 0.900 5.234 4.320 0.024 0.000 0.302 83 A C -0.402 177.218 177.584 0.059 0.000 1.048 83 A CA -0.501 51.559 52.037 0.038 0.000 0.708 83 A CB 1.550 20.550 19.000 0.001 0.000 1.274 83 A HN 1.754 nan 8.150 nan 0.000 0.410 84 M N 1.499 121.166 119.600 0.112 0.000 2.484 84 M HA 0.777 5.272 4.480 0.024 0.000 0.289 84 M C -3.192 173.261 176.300 0.256 0.000 1.206 84 M CA -1.815 53.573 55.300 0.146 0.000 0.892 84 M CB 3.003 35.679 32.600 0.126 0.000 1.712 84 M HN 0.337 nan 8.290 nan 0.000 0.462 85 P HA 0.625 nan 4.420 nan 0.000 0.301 85 P C -1.826 175.679 177.300 0.342 0.000 1.337 85 P CA -0.193 63.037 63.100 0.218 0.000 0.889 85 P CB 1.157 32.919 31.700 0.104 0.000 1.050 86 F N -0.039 119.952 119.950 0.069 0.000 2.745 86 F HA 0.737 5.280 4.527 0.026 0.000 0.316 86 F C -1.303 174.523 175.800 0.044 0.000 1.155 86 F CA -1.537 56.499 58.000 0.062 0.000 0.937 86 F CB 1.575 40.626 39.000 0.086 0.000 1.361 86 F HN 0.208 nan 8.300 nan 0.000 0.472 87 R N 1.474 122.067 120.500 0.155 0.000 2.599 87 R HA 0.803 5.158 4.340 0.024 0.000 0.295 87 R C -2.205 174.154 176.300 0.097 0.000 0.963 87 R CA -0.820 55.286 56.100 0.009 0.000 0.883 87 R CB 2.232 32.547 30.300 0.024 0.000 1.171 87 R HN 0.742 nan 8.270 nan 0.000 0.450 88 V N 3.663 123.572 119.914 -0.009 0.000 2.459 88 V HA 0.343 4.477 4.120 0.024 0.000 0.295 88 V C -0.508 175.571 176.094 -0.026 0.000 1.029 88 V CA -0.689 61.627 62.300 0.027 0.000 0.874 88 V CB 1.794 33.608 31.823 -0.015 0.000 0.985 88 V HN 0.793 nan 8.190 nan 0.000 0.438 89 E N 6.428 126.625 120.200 -0.005 0.000 2.158 89 E HA 0.699 5.063 4.350 0.024 0.000 0.271 89 E C -0.279 176.306 176.600 -0.025 0.000 0.911 89 E CA -0.438 55.950 56.400 -0.019 0.000 0.767 89 E CB 2.011 31.708 29.700 -0.005 0.000 1.120 89 E HN 0.689 nan 8.360 nan 0.000 0.405 90 M N 0.096 119.673 119.600 -0.038 0.000 3.814 90 M HA 0.527 5.021 4.480 0.024 0.000 0.394 90 M C -1.590 174.689 176.300 -0.035 0.000 1.782 90 M CA -0.612 54.666 55.300 -0.038 0.000 0.824 90 M CB 0.737 33.305 32.600 -0.053 0.000 2.614 90 M HN 0.267 nan 8.290 nan 0.000 0.463 97 C N -0.311 118.976 119.300 -0.021 0.000 3.323 97 C HA 0.999 5.474 4.460 0.024 0.000 0.324 97 C C -0.723 174.246 174.990 -0.035 0.000 1.428 97 C CA -0.281 58.722 59.018 -0.025 0.000 1.368 97 C CB 1.705 29.429 27.740 -0.027 0.000 1.731 97 C HN 0.909 nan 8.230 nan 0.000 0.455 98 A N 0.844 123.640 122.820 -0.039 0.000 2.401 98 A HA 0.876 5.210 4.320 0.024 0.000 0.310 98 A C -1.411 176.125 177.584 -0.080 0.000 1.075 98 A CA -0.559 51.448 52.037 -0.051 0.000 0.746 98 A CB 1.403 20.384 19.000 -0.032 0.000 1.277 98 A HN 1.314 nan 8.150 nan 0.000 0.425 99 L N 2.040 123.187 121.223 -0.125 0.000 2.409 99 L HA 0.418 4.772 4.340 0.024 0.000 0.272 99 L C -1.517 175.225 176.870 -0.212 0.000 0.980 99 L CA -0.624 54.100 54.840 -0.193 0.000 0.826 99 L CB 1.958 43.804 42.059 -0.355 0.000 1.268 99 L HN 0.720 nan 8.230 nan 0.000 0.407 100 D N 4.054 124.362 120.400 -0.154 0.000 2.232 100 D HA 0.502 5.156 4.640 0.024 0.000 0.242 100 D C -0.427 175.748 176.300 -0.210 0.000 1.093 100 D CA -0.011 53.891 54.000 -0.165 0.000 0.845 100 D CB 2.651 43.413 40.800 -0.064 0.000 1.124 100 D HN 0.140 nan 8.370 nan 0.000 0.467 101 V N 2.425 122.076 119.914 -0.438 0.000 3.130 101 V HA 0.530 4.664 4.120 0.024 0.000 0.310 101 V C -0.089 175.814 176.094 -0.319 0.000 1.158 101 V CA -0.860 61.184 62.300 -0.426 0.000 1.029 101 V CB 2.742 34.047 31.823 -0.864 0.000 1.057 101 V HN 0.400 nan 8.190 nan 0.000 0.436 102 I N 2.568 123.160 120.570 0.037 0.000 2.468 102 I HA 0.433 4.617 4.170 0.024 0.000 0.285 102 I C -1.135 175.198 176.117 0.360 0.000 1.039 102 I CA -0.326 61.084 61.300 0.184 0.000 1.074 102 I CB 1.850 39.907 38.000 0.096 0.000 1.228 102 I HN 0.351 nan 8.210 nan 0.000 0.436 103 L N 7.021 128.521 121.223 0.463 0.000 2.309 103 L HA 0.585 4.940 4.340 0.024 0.000 0.282 103 L C -0.729 176.254 176.870 0.189 0.000 1.036 103 L CA -0.764 54.296 54.840 0.367 0.000 0.806 103 L CB 1.961 44.220 42.059 0.334 0.000 1.220 103 L HN 0.254 nan 8.230 nan 0.000 0.429 104 V N 4.895 124.900 119.914 0.151 0.000 2.495 104 V HA 0.542 4.676 4.120 0.024 0.000 0.298 104 V C -0.104 175.985 176.094 -0.009 0.000 1.031 104 V CA -0.394 61.947 62.300 0.068 0.000 0.871 104 V CB 1.842 33.718 31.823 0.088 0.000 0.988 104 V HN 0.741 nan 8.190 nan 0.000 0.432 105 M N 4.511 124.070 119.600 -0.069 0.000 2.501 105 M HA 0.605 5.099 4.480 0.024 0.000 0.293 105 M C -0.741 175.433 176.300 -0.208 0.000 1.192 105 M CA -0.523 54.643 55.300 -0.223 0.000 0.886 105 M CB 3.099 35.440 32.600 -0.432 0.000 1.710 105 M HN 0.517 nan 8.290 nan 0.000 0.457 106 R N 1.582 121.905 120.500 -0.295 0.000 2.480 106 R HA 0.677 5.032 4.340 0.024 0.000 0.306 106 R C -1.956 174.163 176.300 -0.302 0.000 0.958 106 R CA -0.317 55.688 56.100 -0.158 0.000 0.861 106 R CB 1.254 31.514 30.300 -0.066 0.000 1.171 106 R HN 0.561 nan 8.270 nan 0.000 0.445 107 F N 1.951 121.881 119.950 -0.032 0.000 2.440 107 F HA 0.248 4.787 4.527 0.021 0.000 0.328 107 F C 0.736 176.536 175.800 -0.000 0.000 1.070 107 F CA -0.334 57.650 58.000 -0.027 0.000 1.011 107 F CB 1.195 40.173 39.000 -0.037 0.000 1.226 107 F HN 0.604 nan 8.300 nan 0.000 0.491 108 D N -0.295 120.235 120.400 0.217 0.000 2.506 108 D HA 0.103 4.757 4.640 0.024 0.000 0.272 108 D C 0.796 177.151 176.300 0.092 0.000 1.214 108 D CA -0.495 53.594 54.000 0.149 0.000 1.067 108 D CB 0.154 41.072 40.800 0.197 0.000 1.117 108 D HN 0.523 nan 8.370 nan 0.000 0.578 109 E N -0.492 119.689 120.200 -0.032 0.000 2.463 109 E HA -0.216 4.149 4.350 0.024 0.000 0.201 109 E C 0.370 176.773 176.600 -0.328 0.000 1.045 109 E CA 1.123 57.402 56.400 -0.203 0.000 0.872 109 E CB -0.791 28.731 29.700 -0.298 0.000 0.797 109 E HN 0.647 nan 8.360 nan 0.000 0.538 110 H N -0.538 118.565 119.070 0.055 0.000 2.652 110 H HA 0.395 4.957 4.556 0.011 0.000 0.274 110 H C 1.092 176.451 175.328 0.050 0.000 1.021 110 H CA 0.269 56.344 56.048 0.046 0.000 1.187 110 H CB 1.148 30.940 29.762 0.051 0.000 1.505 110 H HN 0.312 nan 8.280 nan 0.000 0.530 111 G N 1.163 110.052 108.800 0.149 0.000 2.147 111 G HA2 -0.301 3.673 3.960 0.024 0.000 0.244 111 G HA3 -0.301 3.673 3.960 0.024 0.000 0.244 111 G C 0.040 175.092 174.900 0.253 0.000 1.005 111 G CA -0.214 44.946 45.100 0.101 0.000 0.713 111 G HN 0.368 nan 8.290 nan 0.000 0.515 112 R N -0.723 119.966 120.500 0.315 0.000 2.668 112 R HA 0.638 4.993 4.340 0.024 0.000 0.279 112 R C 0.556 176.953 176.300 0.161 0.000 0.976 112 R CA -1.113 55.138 56.100 0.252 0.000 0.978 112 R CB 1.380 31.776 30.300 0.161 0.000 1.133 112 R HN 0.224 nan 8.270 nan 0.000 0.484 113 I N 2.251 122.736 120.570 -0.141 0.000 2.587 113 I HA -0.116 4.068 4.170 0.024 0.000 0.284 113 I C 1.506 177.498 176.117 -0.209 0.000 1.134 113 I CA 0.592 61.571 61.300 -0.534 0.000 1.410 113 I CB 0.628 38.035 38.000 -0.988 0.000 1.392 113 I HN 0.664 nan 8.210 nan 0.000 0.545 114 Q N 3.537 123.224 119.800 -0.190 0.000 2.390 114 Q HA 0.111 4.466 4.340 0.024 0.000 0.216 114 Q C -0.173 175.813 176.000 -0.023 0.000 0.916 114 Q CA 0.785 56.567 55.803 -0.035 0.000 0.911 114 Q CB 0.777 29.510 28.738 -0.009 0.000 1.035 114 Q HN 0.738 nan 8.270 nan 0.000 0.541 115 T N 1.121 115.611 114.554 -0.106 0.000 2.921 115 T HA 0.432 4.796 4.350 0.024 0.000 0.297 115 T C -1.142 173.498 174.700 -0.100 0.000 1.013 115 T CA -0.491 61.577 62.100 -0.053 0.000 0.990 115 T CB 1.683 70.529 68.868 -0.036 0.000 1.023 115 T HN 0.087 nan 8.240 nan 0.000 0.447 116 M N 3.678 123.282 119.600 0.007 0.000 2.197 116 M HA 0.422 4.916 4.480 0.024 0.000 0.301 116 M C -1.744 174.601 176.300 0.074 0.000 0.987 116 M CA -0.417 54.894 55.300 0.018 0.000 0.921 116 M CB 1.665 34.363 32.600 0.164 0.000 1.569 116 M HN 0.669 nan 8.290 nan 0.000 0.431 117 Q N 3.313 123.159 119.800 0.075 0.000 2.303 117 Q HA 0.679 5.033 4.340 0.024 0.000 0.267 117 Q C -0.990 175.100 176.000 0.149 0.000 1.011 117 Q CA -0.520 55.338 55.803 0.092 0.000 0.740 117 Q CB 2.272 31.025 28.738 0.025 0.000 1.250 117 Q HN 0.774 nan 8.270 nan 0.000 0.458 118 A N 2.986 125.917 122.820 0.186 0.000 2.260 118 A HA 0.607 4.941 4.320 0.024 0.000 0.314 118 A C -1.419 176.321 177.584 0.259 0.000 1.257 118 A CA -0.333 51.917 52.037 0.355 0.000 0.871 118 A CB 0.268 19.583 19.000 0.525 0.000 1.166 118 A HN 0.608 nan 8.150 nan 0.000 0.522 119 Y N 3.218 123.668 120.300 0.250 0.000 2.320 119 Y HA 0.632 5.196 4.550 0.023 0.000 0.334 119 Y C 0.299 176.370 175.900 0.284 0.000 1.055 119 Y CA -0.033 58.160 58.100 0.156 0.000 1.143 119 Y CB 0.974 39.468 38.460 0.057 0.000 1.193 119 Y HN 0.798 nan 8.280 nan 0.000 0.477 120 W N 0.632 122.033 121.300 0.168 0.000 3.184 120 W HA 0.472 5.146 4.660 0.023 0.000 0.334 120 W C -1.912 174.649 176.519 0.070 0.000 1.022 120 W CA -0.767 56.629 57.345 0.084 0.000 1.035 120 W CB 0.283 29.758 29.460 0.025 0.000 1.446 120 W HN 0.642 nan 8.180 nan 0.000 0.551 121 S N -0.613 115.267 115.700 0.299 0.000 2.688 121 S HA 0.413 4.898 4.470 0.024 0.000 0.275 121 S C 0.303 175.092 174.600 0.316 0.000 1.175 121 S CA -0.209 58.051 58.200 0.100 0.000 0.818 121 S CB 2.383 65.581 63.200 -0.004 0.000 1.157 121 S HN 0.421 nan 8.310 nan 0.000 0.482 122 E N 0.977 121.294 120.200 0.196 0.000 2.130 122 E HA -0.153 4.212 4.350 0.024 0.000 0.196 122 E C 2.085 178.768 176.600 0.137 0.000 0.998 122 E CA 1.879 58.388 56.400 0.181 0.000 0.806 122 E CB -1.045 28.718 29.700 0.106 0.000 0.738 122 E HN 0.726 nan 8.360 nan 0.000 0.459 123 V N -0.423 119.556 119.914 0.109 0.000 2.469 123 V HA -0.313 3.822 4.120 0.024 0.000 0.251 123 V C 1.274 177.422 176.094 0.089 0.000 1.064 123 V CA 2.296 64.645 62.300 0.082 0.000 1.066 123 V CB -0.831 31.032 31.823 0.066 0.000 0.667 123 V HN 0.166 nan 8.190 nan 0.000 0.461 124 N N 0.568 119.347 118.700 0.132 0.000 2.521 124 N HA 0.200 4.955 4.740 0.024 0.000 0.188 124 N C 0.211 175.761 175.510 0.066 0.000 1.146 124 N CA 0.082 53.197 53.050 0.109 0.000 0.893 124 N CB 0.026 38.613 38.487 0.168 0.000 0.975 124 N HN 0.489 nan 8.380 nan 0.000 0.451 125 L N 0.118 121.388 121.223 0.079 0.000 2.350 125 L HA 0.413 4.767 4.340 0.024 0.000 0.275 125 L C -0.244 176.637 176.870 0.018 0.000 1.099 125 L CA -0.005 54.854 54.840 0.031 0.000 0.808 125 L CB 1.500 43.594 42.059 0.057 0.000 1.149 125 L HN -0.265 nan 8.230 nan 0.000 0.442 126 S N 3.697 119.395 115.700 -0.003 0.000 2.619 126 S HA 0.761 5.245 4.470 0.024 0.000 0.280 126 S C -0.815 173.782 174.600 -0.006 0.000 1.150 126 S CA -0.361 57.839 58.200 -0.000 0.000 0.978 126 S CB 0.925 64.123 63.200 -0.003 0.000 1.041 126 S HN 0.724 nan 8.310 nan 0.000 0.485 127 V N 0.000 119.914 119.914 -0.000 0.000 2.409 127 V HA 0.000 4.134 4.120 0.024 0.000 0.244 127 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 127 V CB 0.000 31.824 31.823 0.001 0.000 1.184 127 V HN 0.000 nan 8.190 nan 0.000 0.556