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 1py9_1_A DATA FIRST_RESID 2 DATA SEQUENCE QFRVIGPGYP IRALVGDEAE LPcRISPGKN ATGMEVGWYR SPFSRVVHLY DATA SEQUENCE RNGKDQDAEQ APEYRGRTEL LKETISEGKV TLRIQNVRFS DEGGYTcFFR DATA SEQUENCE DHSYQEEAAM ELKVED 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.832 176.000 -0.280 0.000 1.003 2 Q CA 0.000 55.374 55.803 -0.716 0.000 1.022 2 Q CB 0.000 28.423 28.738 -0.525 0.000 1.108 3 F N -1.551 118.344 119.950 -0.092 0.000 2.686 3 F HA 0.792 5.326 4.527 0.012 0.000 0.311 3 F C -1.149 174.727 175.800 0.127 0.000 1.128 3 F CA -1.218 56.795 58.000 0.021 0.000 0.946 3 F CB 1.068 40.054 39.000 -0.024 0.000 1.336 3 F HN 0.550 nan 8.300 nan 0.000 0.457 4 R N 0.781 121.482 120.500 0.334 0.000 2.758 4 R HA 0.919 5.265 4.340 0.009 0.000 0.265 4 R C -1.892 174.544 176.300 0.227 0.000 1.016 4 R CA -1.095 55.136 56.100 0.219 0.000 1.040 4 R CB 1.846 32.202 30.300 0.093 0.000 1.152 4 R HN 0.546 nan 8.270 nan 0.000 0.503 5 V N 2.788 122.784 119.914 0.137 0.000 2.459 5 V HA 0.424 4.550 4.120 0.009 0.000 0.295 5 V C -0.137 175.963 176.094 0.010 0.000 1.029 5 V CA -0.702 61.635 62.300 0.062 0.000 0.874 5 V CB 1.452 33.342 31.823 0.111 0.000 0.985 5 V HN 0.605 nan 8.190 nan 0.000 0.438 6 I N 3.783 124.348 120.570 -0.008 0.000 2.433 6 I HA 0.781 4.957 4.170 0.009 0.000 0.292 6 I C 0.589 176.718 176.117 0.020 0.000 1.001 6 I CA -0.208 61.091 61.300 -0.001 0.000 1.119 6 I CB 1.966 39.962 38.000 -0.007 0.000 1.289 6 I HN 0.736 nan 8.210 nan 0.000 0.438 7 G N 5.363 114.174 108.800 0.019 0.000 2.730 7 G HA2 0.718 4.684 3.960 0.009 0.000 0.289 7 G HA3 0.718 4.684 3.960 0.009 0.000 0.289 7 G C -2.908 172.018 174.900 0.044 0.000 1.341 7 G CA -1.158 43.971 45.100 0.048 0.000 0.932 7 G HN 0.379 nan 8.290 nan 0.000 0.481 8 P HA 0.179 nan 4.420 nan 0.000 0.271 8 P C 0.786 178.105 177.300 0.031 0.000 1.216 8 P CA 0.124 63.261 63.100 0.062 0.000 0.776 8 P CB 1.614 33.361 31.700 0.079 0.000 0.881 9 G N 1.509 110.317 108.800 0.014 0.000 2.494 9 G HA2 -0.029 3.936 3.960 0.009 0.000 0.216 9 G HA3 -0.029 3.936 3.960 0.009 0.000 0.216 9 G C 0.049 174.769 174.900 -0.299 0.000 1.140 9 G CA 0.403 45.418 45.100 -0.141 0.000 0.801 9 G HN 0.458 nan 8.290 nan 0.000 0.536 10 Y N 0.144 120.459 120.300 0.025 0.000 2.534 10 Y HA 0.474 5.029 4.550 0.009 0.000 0.329 10 Y C -2.005 173.914 175.900 0.032 0.000 1.154 10 Y CA -2.535 55.581 58.100 0.026 0.000 1.192 10 Y CB 1.106 39.578 38.460 0.019 0.000 1.275 10 Y HN -0.142 nan 8.280 nan 0.000 0.491 11 P HA -0.011 nan 4.420 nan 0.000 0.264 11 P C -0.845 176.517 177.300 0.104 0.000 1.183 11 P CA 0.311 63.489 63.100 0.129 0.000 0.763 11 P CB 0.312 32.085 31.700 0.122 0.000 0.807 12 I N 4.143 124.756 120.570 0.071 0.000 2.371 12 I HA 0.207 4.382 4.170 0.009 0.000 0.290 12 I C 1.086 177.219 176.117 0.028 0.000 1.028 12 I CA -0.185 61.136 61.300 0.035 0.000 1.345 12 I CB 0.505 38.503 38.000 -0.003 0.000 1.407 12 I HN 0.300 nan 8.210 nan 0.000 0.501 13 R N 4.534 125.046 120.500 0.020 0.000 2.428 13 R HA 0.841 5.187 4.340 0.009 0.000 0.294 13 R C -0.568 175.730 176.300 -0.003 0.000 1.000 13 R CA -0.674 55.437 56.100 0.018 0.000 0.960 13 R CB 1.828 32.140 30.300 0.020 0.000 1.076 13 R HN 0.767 nan 8.270 nan 0.000 0.475 14 A N 2.761 125.579 122.820 -0.003 0.000 2.594 14 A HA 0.487 4.812 4.320 0.009 0.000 0.295 14 A C -1.187 176.383 177.584 -0.024 0.000 1.071 14 A CA -0.823 51.199 52.037 -0.024 0.000 0.685 14 A CB 1.296 20.270 19.000 -0.042 0.000 1.285 14 A HN 0.566 nan 8.150 nan 0.000 0.405 15 L N 1.760 122.960 121.223 -0.039 0.000 2.292 15 L HA 0.439 4.785 4.340 0.009 0.000 0.284 15 L C 0.551 177.362 176.870 -0.098 0.000 1.065 15 L CA -0.874 53.937 54.840 -0.048 0.000 0.806 15 L CB 1.496 43.533 42.059 -0.037 0.000 1.175 15 L HN 0.578 nan 8.230 nan 0.000 0.431 16 V N 4.410 124.229 119.914 -0.160 0.000 2.694 16 V HA 0.226 4.351 4.120 0.009 0.000 0.306 16 V C 1.209 177.173 176.094 -0.217 0.000 1.054 16 V CA 1.694 63.804 62.300 -0.316 0.000 1.161 16 V CB 0.571 31.968 31.823 -0.710 0.000 0.916 16 V HN 1.061 nan 8.190 nan 0.000 0.490 17 G N 4.304 112.987 108.800 -0.194 0.000 2.258 17 G HA2 -0.197 3.769 3.960 0.009 0.000 0.233 17 G HA3 -0.197 3.769 3.960 0.009 0.000 0.233 17 G C 0.194 175.043 174.900 -0.084 0.000 1.006 17 G CA 0.294 45.321 45.100 -0.122 0.000 0.620 17 G HN 0.730 nan 8.290 nan 0.000 0.511 18 D N 0.974 121.324 120.400 -0.083 0.000 2.496 18 D HA 0.550 5.195 4.640 0.009 0.000 0.283 18 D C 0.698 176.959 176.300 -0.065 0.000 1.214 18 D CA 0.314 54.276 54.000 -0.063 0.000 1.089 18 D CB 0.538 41.305 40.800 -0.056 0.000 1.141 18 D HN 0.547 nan 8.370 nan 0.000 0.580 19 E N -0.603 119.560 120.200 -0.062 0.000 2.202 19 E HA 0.658 5.013 4.350 0.009 0.000 0.272 19 E C -1.378 175.173 176.600 -0.081 0.000 0.951 19 E CA -1.058 55.300 56.400 -0.070 0.000 0.813 19 E CB 1.638 31.298 29.700 -0.067 0.000 1.151 19 E HN 0.342 nan 8.360 nan 0.000 0.398 20 A N 2.263 125.021 122.820 -0.103 0.000 2.401 20 A HA 0.651 4.977 4.320 0.009 0.000 0.310 20 A C -0.921 176.561 177.584 -0.171 0.000 1.075 20 A CA -0.846 51.117 52.037 -0.124 0.000 0.746 20 A CB 1.163 20.085 19.000 -0.131 0.000 1.277 20 A HN 0.688 nan 8.150 nan 0.000 0.425 21 E N 1.085 121.185 120.200 -0.167 0.000 2.246 21 E HA 0.506 4.862 4.350 0.009 0.000 0.266 21 E C -1.627 174.854 176.600 -0.199 0.000 0.880 21 E CA -0.400 55.881 56.400 -0.197 0.000 0.762 21 E CB 2.119 31.737 29.700 -0.137 0.000 1.180 21 E HN 0.564 nan 8.360 nan 0.000 0.416 22 L N 5.200 126.247 121.223 -0.292 0.000 2.319 22 L HA 0.461 4.807 4.340 0.009 0.000 0.281 22 L C -2.264 174.598 176.870 -0.014 0.000 1.005 22 L CA -1.984 52.740 54.840 -0.194 0.000 0.828 22 L CB 1.409 43.239 42.059 -0.381 0.000 1.227 22 L HN 0.259 nan 8.230 nan 0.000 0.415 23 P HA 0.239 nan 4.420 nan 0.000 0.281 23 P C -1.044 176.429 177.300 0.289 0.000 1.249 23 P CA -0.464 62.734 63.100 0.163 0.000 0.810 23 P CB 2.297 34.047 31.700 0.083 0.000 1.008 24 c N 3.785 122.559 118.600 0.291 0.000 3.113 24 c HA 0.690 5.266 4.570 0.009 0.000 0.376 24 c C -1.004 173.263 174.090 0.294 0.000 1.077 24 c CA -0.326 56.165 56.329 0.271 0.000 1.253 24 c CB 1.040 43.690 42.510 0.233 0.000 1.637 24 c HN 0.926 nan 8.230 nan 0.000 0.535 25 R N 4.929 125.505 120.500 0.127 0.000 2.734 25 R HA 0.808 5.154 4.340 0.009 0.000 0.271 25 R C -1.169 174.881 176.300 -0.416 0.000 1.021 25 R CA -0.834 55.185 56.100 -0.136 0.000 0.893 25 R CB 1.151 31.398 30.300 -0.088 0.000 1.244 25 R HN 0.831 nan 8.270 nan 0.000 0.464 26 I N -1.008 119.120 120.570 -0.738 0.000 2.498 26 I HA 0.666 4.841 4.170 0.009 0.000 0.301 26 I C -0.573 175.355 176.117 -0.316 0.000 0.984 26 I CA -0.651 60.256 61.300 -0.655 0.000 1.204 26 I CB 2.078 39.354 38.000 -1.206 0.000 1.362 26 I HN 0.609 nan 8.210 nan 0.000 0.471 27 S N 4.905 120.531 115.700 -0.124 0.000 2.575 27 S HA 0.616 5.091 4.470 0.009 0.000 0.278 27 S C -2.746 171.878 174.600 0.040 0.000 1.139 27 S CA -1.145 57.026 58.200 -0.048 0.000 0.954 27 S CB 1.726 64.907 63.200 -0.031 0.000 1.054 27 S HN 0.536 nan 8.310 nan 0.000 0.483 28 P HA 0.229 nan 4.420 nan 0.000 0.269 28 P C 0.013 177.273 177.300 -0.066 0.000 1.209 28 P CA 0.004 63.093 63.100 -0.017 0.000 0.776 28 P CB 0.337 32.036 31.700 -0.003 0.000 0.876 29 G N 2.212 110.962 108.800 -0.082 0.000 2.442 29 G HA2 0.497 4.463 3.960 0.009 0.000 0.249 29 G HA3 0.497 4.463 3.960 0.009 0.000 0.249 29 G C -0.602 174.239 174.900 -0.099 0.000 1.263 29 G CA -0.304 44.723 45.100 -0.121 0.000 0.846 29 G HN 0.620 nan 8.290 nan 0.000 0.555 30 K N 0.371 120.694 120.400 -0.128 0.000 2.615 30 K HA 0.260 4.585 4.320 0.009 0.000 0.291 30 K C -0.987 175.562 176.600 -0.085 0.000 1.017 30 K CA -1.143 55.094 56.287 -0.083 0.000 0.882 30 K CB 0.782 33.246 32.500 -0.061 0.000 1.522 30 K HN 0.298 nan 8.250 nan 0.000 0.412 31 N N 0.413 119.090 118.700 -0.039 0.000 2.411 31 N HA 0.034 4.780 4.740 0.009 0.000 0.265 31 N C -0.277 175.231 175.510 -0.004 0.000 1.266 31 N CA 0.536 53.579 53.050 -0.012 0.000 0.889 31 N CB 1.132 39.626 38.487 0.012 0.000 1.069 31 N HN 0.673 nan 8.380 nan 0.000 0.476 32 A N 3.010 125.844 122.820 0.023 0.000 2.465 32 A HA 0.104 4.430 4.320 0.009 0.000 0.255 32 A C 1.623 179.313 177.584 0.177 0.000 1.274 32 A CA -0.203 51.892 52.037 0.096 0.000 0.920 32 A CB -0.006 19.098 19.000 0.173 0.000 1.033 32 A HN 0.658 nan 8.150 nan 0.000 0.516 33 T N -0.044 114.594 114.554 0.139 0.000 2.759 33 T HA -0.114 4.242 4.350 0.009 0.000 0.269 33 T C 1.717 176.566 174.700 0.249 0.000 1.042 33 T CA 1.868 64.087 62.100 0.198 0.000 1.140 33 T CB -0.130 68.817 68.868 0.132 0.000 0.864 33 T HN 0.546 nan 8.240 nan 0.000 0.455 34 G N 0.113 109.001 108.800 0.147 0.000 3.233 34 G HA2 0.380 4.345 3.960 0.009 0.000 0.227 34 G HA3 0.380 4.345 3.960 0.009 0.000 0.227 34 G C 0.347 175.285 174.900 0.063 0.000 1.175 34 G CA -0.281 44.874 45.100 0.092 0.000 0.781 34 G HN 0.347 nan 8.290 nan 0.000 0.542 35 M N -0.037 119.646 119.600 0.138 0.000 2.371 35 M HA 0.331 4.816 4.480 0.009 0.000 0.301 35 M C -0.011 176.374 176.300 0.143 0.000 1.173 35 M CA -0.459 54.921 55.300 0.133 0.000 1.020 35 M CB 1.631 34.369 32.600 0.229 0.000 1.490 35 M HN 0.042 nan 8.290 nan 0.000 0.485 36 E N 0.949 121.217 120.200 0.114 0.000 2.197 36 E HA 0.453 4.809 4.350 0.009 0.000 0.281 36 E C -1.835 174.817 176.600 0.086 0.000 0.995 36 E CA -0.567 55.881 56.400 0.080 0.000 0.808 36 E CB 1.213 30.941 29.700 0.046 0.000 1.093 36 E HN 0.409 nan 8.360 nan 0.000 0.394 37 V N 3.890 123.864 119.914 0.101 0.000 2.407 37 V HA 0.607 4.733 4.120 0.009 0.000 0.291 37 V C 0.246 176.346 176.094 0.009 0.000 1.018 37 V CA -0.539 61.687 62.300 -0.123 0.000 0.842 37 V CB 1.563 33.227 31.823 -0.265 0.000 0.996 37 V HN 0.760 nan 8.190 nan 0.000 0.426 38 G N 3.254 112.026 108.800 -0.046 0.000 2.513 38 G HA2 0.634 4.599 3.960 0.009 0.000 0.317 38 G HA3 0.634 4.599 3.960 0.009 0.000 0.317 38 G C -1.912 172.884 174.900 -0.173 0.000 1.277 38 G CA -0.519 44.549 45.100 -0.053 0.000 0.955 38 G HN 0.552 nan 8.290 nan 0.000 0.484 39 W N 0.958 122.046 121.300 -0.354 0.000 2.587 39 W HA 0.685 5.350 4.660 0.010 0.000 0.324 39 W C -1.012 175.216 176.519 -0.484 0.000 1.040 39 W CA -0.527 56.700 57.345 -0.196 0.000 1.222 39 W CB 1.852 31.254 29.460 -0.097 0.000 1.381 39 W HN 0.449 nan 8.180 nan 0.000 0.483 40 Y N 1.592 122.081 120.300 0.317 0.000 2.581 40 Y HA 0.572 5.129 4.550 0.012 0.000 0.345 40 Y C 0.437 176.384 175.900 0.078 0.000 1.036 40 Y CA -1.680 56.519 58.100 0.166 0.000 1.042 40 Y CB 1.269 39.819 38.460 0.150 0.000 1.289 40 Y HN 0.055 nan 8.280 nan 0.000 0.471 41 R N 0.822 121.399 120.500 0.127 0.000 2.560 41 R HA 0.625 4.971 4.340 0.009 0.000 0.270 41 R C -0.480 175.823 176.300 0.005 0.000 1.074 41 R CA -0.504 55.536 56.100 -0.100 0.000 1.140 41 R CB 1.492 31.757 30.300 -0.059 0.000 1.073 41 R HN 0.687 nan 8.270 nan 0.000 0.527 42 S N 0.458 116.111 115.700 -0.079 0.000 2.537 42 S HA 0.415 4.890 4.470 0.009 0.000 0.270 42 S C -2.002 172.500 174.600 -0.163 0.000 1.142 42 S CA -1.224 56.929 58.200 -0.078 0.000 0.870 42 S CB 1.650 64.829 63.200 -0.035 0.000 1.112 42 S HN 0.409 nan 8.310 nan 0.000 0.466 43 P HA 0.112 nan 4.420 nan 0.000 0.220 43 P C -0.070 177.030 177.300 -0.335 0.000 1.152 43 P CA 0.604 63.467 63.100 -0.394 0.000 0.812 43 P CB -0.114 31.220 31.700 -0.610 0.000 0.792 44 F N 2.358 122.318 119.950 0.016 0.000 2.438 44 F HA 0.183 4.715 4.527 0.009 0.000 0.360 44 F C 1.411 177.235 175.800 0.039 0.000 1.118 44 F CA -1.087 56.928 58.000 0.024 0.000 1.164 44 F CB -0.317 38.697 39.000 0.024 0.000 1.131 44 F HN -0.114 nan 8.300 nan 0.000 0.527 45 S N 5.107 120.924 115.700 0.197 0.000 2.562 45 S HA 0.753 5.229 4.470 0.009 0.000 0.281 45 S C -0.179 174.536 174.600 0.193 0.000 1.333 45 S CA -0.830 57.468 58.200 0.164 0.000 1.052 45 S CB 0.937 64.194 63.200 0.096 0.000 0.884 45 S HN 0.800 nan 8.310 nan 0.000 0.506 46 R N -0.267 120.378 120.500 0.241 0.000 2.736 46 R HA 0.404 4.749 4.340 0.009 0.000 0.250 46 R C -2.108 174.357 176.300 0.276 0.000 1.098 46 R CA -1.029 55.223 56.100 0.254 0.000 0.978 46 R CB 0.360 30.812 30.300 0.254 0.000 1.263 46 R HN 0.386 nan 8.270 nan 0.000 0.460 47 V N 3.374 123.426 119.914 0.230 0.000 2.446 47 V HA 0.020 4.145 4.120 0.009 0.000 0.276 47 V C 1.309 177.345 176.094 -0.097 0.000 1.030 47 V CA -0.176 62.143 62.300 0.032 0.000 1.033 47 V CB 1.072 32.914 31.823 0.032 0.000 0.993 47 V HN 0.724 nan 8.190 nan 0.000 0.477 48 V N 3.805 123.521 119.914 -0.330 0.000 2.379 48 V HA 0.064 4.190 4.120 0.009 0.000 0.243 48 V C 0.704 176.624 176.094 -0.289 0.000 1.035 48 V CA 1.310 63.183 62.300 -0.713 0.000 1.035 48 V CB -0.309 31.228 31.823 -0.477 0.000 0.673 48 V HN 0.955 nan 8.190 nan 0.000 0.457 49 H N -1.170 117.770 119.070 -0.216 0.000 3.123 49 H HA 0.499 5.058 4.556 0.004 0.000 0.346 49 H C -2.012 173.285 175.328 -0.051 0.000 1.138 49 H CA -0.610 55.379 56.048 -0.099 0.000 1.273 49 H CB 1.943 31.635 29.762 -0.118 0.000 1.926 49 H HN 0.172 nan 8.280 nan 0.000 0.524 50 L N 5.713 126.901 121.223 -0.059 0.000 2.439 50 L HA 0.369 4.714 4.340 0.009 0.000 0.270 50 L C -1.819 175.141 176.870 0.150 0.000 0.972 50 L CA -0.859 54.016 54.840 0.058 0.000 0.836 50 L CB 1.511 43.541 42.059 -0.048 0.000 1.255 50 L HN 0.589 nan 8.230 nan 0.000 0.404 51 Y N 6.035 126.400 120.300 0.109 0.000 2.341 51 Y HA 0.746 5.298 4.550 0.003 0.000 0.338 51 Y C -0.762 175.163 175.900 0.041 0.000 0.965 51 Y CA -0.566 57.590 58.100 0.094 0.000 1.108 51 Y CB 0.937 39.474 38.460 0.129 0.000 1.180 51 Y HN 0.671 nan 8.280 nan 0.000 0.458 52 R N 2.662 122.860 120.500 -0.504 0.000 2.663 52 R HA 0.440 4.786 4.340 0.009 0.000 0.267 52 R C -1.084 174.964 176.300 -0.420 0.000 1.038 52 R CA -0.939 54.915 56.100 -0.410 0.000 0.886 52 R CB 0.734 30.943 30.300 -0.150 0.000 1.249 52 R HN 0.700 nan 8.270 nan 0.000 0.463 53 N N 0.258 118.787 118.700 -0.285 0.000 2.727 53 N HA -0.200 4.545 4.740 0.009 0.000 0.249 53 N C 0.736 176.119 175.510 -0.213 0.000 1.048 53 N CA 1.582 54.526 53.050 -0.176 0.000 0.714 53 N CB -1.004 37.423 38.487 -0.101 0.000 0.959 53 N HN 1.155 nan 8.380 nan 0.000 0.544 54 G N -1.565 107.016 108.800 -0.366 0.000 2.168 54 G HA2 -0.384 3.582 3.960 0.009 0.000 0.263 54 G HA3 -0.384 3.582 3.960 0.009 0.000 0.263 54 G C -0.070 174.774 174.900 -0.093 0.000 0.977 54 G CA 1.087 46.075 45.100 -0.185 0.000 0.659 54 G HN 0.578 nan 8.290 nan 0.000 0.533 55 K N -0.063 120.164 120.400 -0.288 0.000 2.508 55 K HA 0.406 4.731 4.320 0.009 0.000 0.260 55 K C -1.372 175.259 176.600 0.052 0.000 0.949 55 K CA -1.134 55.154 56.287 0.001 0.000 0.834 55 K CB 1.604 34.099 32.500 -0.008 0.000 1.365 55 K HN 0.015 nan 8.250 nan 0.000 0.437 56 D N 2.547 123.078 120.400 0.218 0.000 2.351 56 D HA 0.026 4.672 4.640 0.009 0.000 0.251 56 D C -0.270 176.035 176.300 0.009 0.000 1.137 56 D CA 0.129 54.242 54.000 0.189 0.000 0.879 56 D CB 0.997 41.918 40.800 0.202 0.000 1.181 56 D HN 0.179 nan 8.370 nan 0.000 0.448 57 Q N 2.429 122.193 119.800 -0.061 0.000 2.571 57 Q HA 0.094 4.439 4.340 0.009 0.000 0.222 57 Q C 0.293 176.229 176.000 -0.106 0.000 1.167 57 Q CA -0.317 55.443 55.803 -0.072 0.000 0.966 57 Q CB 0.868 29.569 28.738 -0.061 0.000 1.274 57 Q HN 0.342 nan 8.270 nan 0.000 0.552 58 D N 1.685 122.035 120.400 -0.084 0.000 2.149 58 D HA -0.173 4.472 4.640 0.009 0.000 0.198 58 D C 1.425 177.699 176.300 -0.044 0.000 0.990 58 D CA 1.451 55.407 54.000 -0.075 0.000 0.839 58 D CB 0.234 41.012 40.800 -0.037 0.000 0.948 58 D HN 0.534 nan 8.370 nan 0.000 0.460 59 A N 0.816 123.618 122.820 -0.029 0.000 2.125 59 A HA -0.168 4.158 4.320 0.009 0.000 0.219 59 A C 1.907 179.487 177.584 -0.007 0.000 1.156 59 A CA 1.083 53.113 52.037 -0.013 0.000 0.671 59 A CB -0.313 18.681 19.000 -0.010 0.000 0.794 59 A HN 0.227 nan 8.150 nan 0.000 0.459 60 E N -0.147 120.041 120.200 -0.020 0.000 2.400 60 E HA -0.034 4.321 4.350 0.009 0.000 0.195 60 E C 0.829 177.433 176.600 0.006 0.000 1.012 60 E CA 0.027 56.423 56.400 -0.006 0.000 0.875 60 E CB 0.015 29.706 29.700 -0.015 0.000 0.859 60 E HN 0.926 nan 8.360 nan 0.000 0.498 61 Q N 0.841 120.636 119.800 -0.008 0.000 2.312 61 Q HA 0.471 4.816 4.340 0.009 0.000 0.236 61 Q C -0.258 175.815 176.000 0.123 0.000 0.965 61 Q CA -0.555 55.272 55.803 0.039 0.000 0.894 61 Q CB 0.958 29.699 28.738 0.005 0.000 1.225 61 Q HN -0.091 nan 8.270 nan 0.000 0.478 62 A N 2.681 125.649 122.820 0.247 0.000 2.483 62 A HA 0.176 4.501 4.320 0.009 0.000 0.238 62 A C -1.634 176.023 177.584 0.122 0.000 1.070 62 A CA -1.112 51.054 52.037 0.215 0.000 0.770 62 A CB -0.322 18.866 19.000 0.312 0.000 1.008 62 A HN 0.785 nan 8.150 nan 0.000 0.497 63 P HA -0.267 nan 4.420 nan 0.000 0.216 63 P C 1.178 178.433 177.300 -0.074 0.000 1.154 63 P CA 2.049 65.141 63.100 -0.013 0.000 0.865 63 P CB 0.003 31.691 31.700 -0.020 0.000 0.789 64 E N -1.708 118.375 120.200 -0.196 0.000 2.265 64 E HA -0.214 4.141 4.350 0.009 0.000 0.196 64 E C 0.966 177.327 176.600 -0.399 0.000 0.996 64 E CA 1.185 57.379 56.400 -0.343 0.000 0.832 64 E CB -0.932 28.462 29.700 -0.510 0.000 0.756 64 E HN 0.357 nan 8.360 nan 0.000 0.491 65 Y N 0.895 121.209 120.300 0.023 0.000 2.478 65 Y HA 0.218 4.773 4.550 0.008 0.000 0.261 65 Y C 0.648 176.552 175.900 0.008 0.000 1.127 65 Y CA -0.450 57.664 58.100 0.023 0.000 1.288 65 Y CB 0.222 38.703 38.460 0.035 0.000 1.084 65 Y HN -0.206 nan 8.280 nan 0.000 0.530 66 R N 1.170 121.728 120.500 0.098 0.000 2.504 66 R HA 0.034 4.379 4.340 0.009 0.000 0.291 66 R C 1.360 177.685 176.300 0.042 0.000 0.974 66 R CA 0.945 57.078 56.100 0.054 0.000 1.077 66 R CB -0.649 29.665 30.300 0.023 0.000 0.926 66 R HN 0.647 nan 8.270 nan 0.000 0.407 67 G N 2.886 111.711 108.800 0.041 0.000 2.189 67 G HA2 -0.364 3.601 3.960 0.009 0.000 0.267 67 G HA3 -0.364 3.601 3.960 0.009 0.000 0.267 67 G C 0.860 175.782 174.900 0.037 0.000 0.975 67 G CA 0.578 45.697 45.100 0.032 0.000 0.644 67 G HN 0.606 nan 8.290 nan 0.000 0.537 68 R N 0.179 120.717 120.500 0.063 0.000 2.472 68 R HA 0.234 4.580 4.340 0.009 0.000 0.279 68 R C 0.724 177.066 176.300 0.070 0.000 0.953 68 R CA 0.937 57.074 56.100 0.062 0.000 1.088 68 R CB 0.702 31.048 30.300 0.077 0.000 1.197 68 R HN 0.590 nan 8.270 nan 0.000 0.536 69 T N -2.316 112.292 114.554 0.090 0.000 2.906 69 T HA 0.546 4.902 4.350 0.009 0.000 0.295 69 T C -0.679 174.073 174.700 0.088 0.000 1.061 69 T CA -0.772 61.374 62.100 0.077 0.000 1.000 69 T CB 2.973 71.940 68.868 0.165 0.000 1.103 69 T HN -0.079 nan 8.240 nan 0.000 0.486 70 E N 0.493 120.656 120.200 -0.061 0.000 2.343 70 E HA 0.475 4.830 4.350 0.009 0.000 0.278 70 E C -1.841 174.543 176.600 -0.360 0.000 0.910 70 E CA -0.921 55.417 56.400 -0.104 0.000 0.757 70 E CB 2.640 32.295 29.700 -0.076 0.000 1.218 70 E HN 0.546 nan 8.360 nan 0.000 0.435 71 L N 4.147 125.118 121.223 -0.421 0.000 2.283 71 L HA 0.379 4.725 4.340 0.009 0.000 0.281 71 L C -1.334 175.378 176.870 -0.264 0.000 1.033 71 L CA -0.237 54.318 54.840 -0.475 0.000 0.848 71 L CB 0.458 42.173 42.059 -0.573 0.000 1.226 71 L HN 0.467 nan 8.230 nan 0.000 0.429 72 L N 5.569 126.666 121.223 -0.210 0.000 2.410 72 L HA 0.270 4.616 4.340 0.009 0.000 0.273 72 L C 0.731 177.526 176.870 -0.124 0.000 1.152 72 L CA 0.101 54.858 54.840 -0.139 0.000 0.855 72 L CB 0.295 42.285 42.059 -0.114 0.000 1.129 72 L HN 0.620 nan 8.230 nan 0.000 0.463 73 K N 2.022 122.359 120.400 -0.104 0.000 2.592 73 K HA 0.107 4.433 4.320 0.009 0.000 0.203 73 K C 0.628 177.197 176.600 -0.051 0.000 1.070 73 K CA -0.291 55.940 56.287 -0.092 0.000 1.062 73 K CB 0.774 33.195 32.500 -0.132 0.000 0.814 73 K HN 0.450 nan 8.250 nan 0.000 0.502 74 E N 0.761 120.936 120.200 -0.042 0.000 2.267 74 E HA -0.131 4.225 4.350 0.009 0.000 0.197 74 E C 1.167 177.755 176.600 -0.020 0.000 0.998 74 E CA 1.440 57.824 56.400 -0.027 0.000 0.830 74 E CB 0.063 29.748 29.700 -0.026 0.000 0.751 74 E HN 0.380 nan 8.360 nan 0.000 0.491 75 T N -2.598 111.944 114.554 -0.020 0.000 3.288 75 T HA 0.292 4.648 4.350 0.009 0.000 0.293 75 T C 1.376 176.071 174.700 -0.008 0.000 1.008 75 T CA -0.374 61.718 62.100 -0.013 0.000 0.929 75 T CB -0.411 68.450 68.868 -0.012 0.000 1.152 75 T HN 0.016 nan 8.240 nan 0.000 0.517 76 I N 2.244 122.808 120.570 -0.009 0.000 2.493 76 I HA -0.160 4.015 4.170 0.009 0.000 0.254 76 I C 2.381 178.504 176.117 0.010 0.000 1.160 76 I CA 1.417 62.722 61.300 0.007 0.000 1.445 76 I CB 0.069 38.055 38.000 -0.024 0.000 1.086 76 I HN 0.490 nan 8.210 nan 0.000 0.433 77 S N -0.364 115.337 115.700 0.001 0.000 2.474 77 S HA -0.137 4.338 4.470 0.009 0.000 0.235 77 S C 1.501 176.090 174.600 -0.018 0.000 0.997 77 S CA 0.935 59.135 58.200 -0.000 0.000 0.949 77 S CB -0.406 62.796 63.200 0.002 0.000 0.766 77 S HN 0.609 nan 8.310 nan 0.000 0.517 78 E N 0.593 120.777 120.200 -0.027 0.000 2.474 78 E HA 0.313 4.669 4.350 0.009 0.000 0.195 78 E C 1.086 177.637 176.600 -0.083 0.000 1.039 78 E CA 0.172 56.545 56.400 -0.045 0.000 0.881 78 E CB 0.144 29.823 29.700 -0.036 0.000 0.970 78 E HN 0.687 nan 8.360 nan 0.000 0.486 79 G N 2.051 110.798 108.800 -0.088 0.000 2.141 79 G HA2 -0.255 3.711 3.960 0.009 0.000 0.231 79 G HA3 -0.255 3.711 3.960 0.009 0.000 0.231 79 G C -0.070 174.733 174.900 -0.161 0.000 0.984 79 G CA -0.135 44.850 45.100 -0.192 0.000 0.660 79 G HN 0.139 nan 8.290 nan 0.000 0.525 80 K N -0.010 120.378 120.400 -0.019 0.000 2.207 80 K HA 0.787 5.112 4.320 0.009 0.000 0.255 80 K C 0.073 176.748 176.600 0.125 0.000 0.941 80 K CA -0.518 55.803 56.287 0.058 0.000 0.825 80 K CB 3.071 35.580 32.500 0.015 0.000 1.119 80 K HN 0.750 nan 8.250 nan 0.000 0.430 81 V N -1.901 118.130 119.914 0.194 0.000 3.159 81 V HA 0.691 4.817 4.120 0.009 0.000 0.308 81 V C -1.012 175.149 176.094 0.112 0.000 1.190 81 V CA -0.628 61.743 62.300 0.118 0.000 1.037 81 V CB 2.210 34.099 31.823 0.109 0.000 1.060 81 V HN 0.740 nan 8.190 nan 0.000 0.437 82 T N 3.622 118.176 114.554 -0.001 0.000 2.937 82 T HA 0.560 4.916 4.350 0.009 0.000 0.297 82 T C -0.962 173.589 174.700 -0.250 0.000 0.991 82 T CA -0.198 61.862 62.100 -0.066 0.000 0.990 82 T CB 1.284 70.103 68.868 -0.082 0.000 0.991 82 T HN 1.037 nan 8.240 nan 0.000 0.440 83 L N 3.776 124.707 121.223 -0.486 0.000 2.290 83 L HA 0.580 4.926 4.340 0.009 0.000 0.284 83 L C 0.297 176.839 176.870 -0.547 0.000 1.078 83 L CA -0.174 54.182 54.840 -0.808 0.000 0.815 83 L CB 0.447 41.480 42.059 -1.710 0.000 1.162 83 L HN 0.578 nan 8.230 nan 0.000 0.435 84 R N 6.233 126.488 120.500 -0.409 0.000 2.387 84 R HA 0.540 4.886 4.340 0.009 0.000 0.314 84 R C -1.411 174.751 176.300 -0.229 0.000 0.958 84 R CA -0.597 55.340 56.100 -0.271 0.000 0.846 84 R CB 0.803 30.992 30.300 -0.185 0.000 1.147 84 R HN 0.785 nan 8.270 nan 0.000 0.447 85 I N 5.003 125.457 120.570 -0.194 0.000 2.328 85 I HA 0.181 4.356 4.170 0.009 0.000 0.287 85 I C -0.049 176.026 176.117 -0.070 0.000 1.012 85 I CA -0.670 60.564 61.300 -0.110 0.000 1.195 85 I CB 1.873 39.812 38.000 -0.102 0.000 1.350 85 I HN 0.523 nan 8.210 nan 0.000 0.464 86 Q N 5.662 125.440 119.800 -0.037 0.000 2.259 86 Q HA 0.271 4.616 4.340 0.009 0.000 0.249 86 Q C -0.220 175.765 176.000 -0.025 0.000 0.914 86 Q CA -0.642 55.141 55.803 -0.033 0.000 0.904 86 Q CB 0.642 29.367 28.738 -0.022 0.000 1.213 86 Q HN 0.468 nan 8.270 nan 0.000 0.428 87 N N 0.097 118.774 118.700 -0.038 0.000 2.667 87 N HA -0.161 4.585 4.740 0.009 0.000 0.263 87 N C -0.969 174.509 175.510 -0.052 0.000 1.038 87 N CA 0.271 53.294 53.050 -0.046 0.000 0.749 87 N CB -1.321 37.145 38.487 -0.035 0.000 0.892 87 N HN 0.324 nan 8.380 nan 0.000 0.546 88 V N 1.060 120.935 119.914 -0.066 0.000 2.720 88 V HA -0.098 4.028 4.120 0.009 0.000 0.307 88 V C 1.438 177.462 176.094 -0.117 0.000 1.071 88 V CA 0.675 62.936 62.300 -0.065 0.000 1.199 88 V CB 0.346 32.123 31.823 -0.077 0.000 0.900 88 V HN 0.283 nan 8.190 nan 0.000 0.494 89 R N 2.928 123.386 120.500 -0.070 0.000 2.720 89 R HA 0.425 4.771 4.340 0.009 0.000 0.272 89 R C 0.470 176.729 176.300 -0.068 0.000 0.991 89 R CA -0.755 55.282 56.100 -0.104 0.000 1.010 89 R CB 0.771 31.066 30.300 -0.007 0.000 1.141 89 R HN 0.501 nan 8.270 nan 0.000 0.494 90 F N 0.551 120.528 119.950 0.044 0.000 2.161 90 F HA -0.238 4.296 4.527 0.011 0.000 0.300 90 F C 2.567 178.408 175.800 0.068 0.000 1.089 90 F CA 1.899 59.930 58.000 0.050 0.000 1.282 90 F CB -0.338 38.684 39.000 0.037 0.000 1.010 90 F HN 0.552 nan 8.300 nan 0.000 0.485 91 S N -1.127 114.716 115.700 0.240 0.000 2.515 91 S HA -0.123 4.353 4.470 0.009 0.000 0.231 91 S C 1.427 176.137 174.600 0.182 0.000 0.987 91 S CA 1.013 59.318 58.200 0.176 0.000 0.936 91 S CB -0.443 62.830 63.200 0.121 0.000 0.766 91 S HN 0.292 nan 8.310 nan 0.000 0.528 92 D N 1.640 122.159 120.400 0.199 0.000 2.348 92 D HA 0.045 4.690 4.640 0.009 0.000 0.216 92 D C 0.707 177.204 176.300 0.327 0.000 0.970 92 D CA 0.418 54.593 54.000 0.293 0.000 0.889 92 D CB -0.229 40.726 40.800 0.259 0.000 0.912 92 D HN 0.716 nan 8.370 nan 0.000 0.524 93 E N 0.035 120.378 120.200 0.238 0.000 2.413 93 E HA 0.310 4.665 4.350 0.009 0.000 0.263 93 E C 0.612 177.338 176.600 0.210 0.000 1.015 93 E CA 0.188 56.722 56.400 0.224 0.000 0.916 93 E CB 0.456 30.269 29.700 0.188 0.000 0.947 93 E HN 0.168 nan 8.360 nan 0.000 0.440 94 G N 1.901 110.831 108.800 0.216 0.000 2.298 94 G HA2 0.111 4.077 3.960 0.009 0.000 0.309 94 G HA3 0.111 4.077 3.960 0.009 0.000 0.309 94 G C -0.137 174.868 174.900 0.176 0.000 1.279 94 G CA -0.602 44.584 45.100 0.143 0.000 1.042 94 G HN 0.807 nan 8.290 nan 0.000 0.480 95 G N -1.175 107.650 108.800 0.043 0.000 2.476 95 G HA2 0.649 4.614 3.960 0.009 0.000 0.269 95 G HA3 0.649 4.614 3.960 0.009 0.000 0.269 95 G C -1.154 173.697 174.900 -0.081 0.000 1.195 95 G CA -0.199 44.938 45.100 0.062 0.000 0.843 95 G HN 0.771 nan 8.290 nan 0.000 0.545 96 Y N -0.817 119.558 120.300 0.126 0.000 2.524 96 Y HA 0.509 5.065 4.550 0.009 0.000 0.347 96 Y C 0.309 176.301 175.900 0.154 0.000 1.005 96 Y CA -0.681 57.538 58.100 0.199 0.000 1.025 96 Y CB 2.957 41.593 38.460 0.294 0.000 1.275 96 Y HN 0.517 nan 8.280 nan 0.000 0.460 97 T N 1.775 116.512 114.554 0.306 0.000 2.848 97 T HA 0.376 4.732 4.350 0.009 0.000 0.285 97 T C -1.411 173.280 174.700 -0.015 0.000 0.995 97 T CA -0.538 61.626 62.100 0.106 0.000 0.970 97 T CB 0.980 69.927 68.868 0.132 0.000 0.976 97 T HN 0.743 nan 8.240 nan 0.000 0.441 98 c N 5.195 123.552 118.600 -0.405 0.000 2.345 98 c HA 0.841 5.416 4.570 0.009 0.000 0.323 98 c C -1.072 172.735 174.090 -0.471 0.000 1.276 98 c CA -0.871 54.958 56.329 -0.833 0.000 1.543 98 c CB -1.401 40.266 42.510 -1.404 0.000 2.211 98 c HN 0.838 nan 8.230 nan 0.000 0.493 99 F N 4.037 123.783 119.950 -0.338 0.000 2.522 99 F HA 0.706 5.238 4.527 0.008 0.000 0.324 99 F C -0.217 175.493 175.800 -0.150 0.000 1.077 99 F CA -0.547 57.397 58.000 -0.094 0.000 0.944 99 F CB 1.622 40.638 39.000 0.026 0.000 1.175 99 F HN 0.481 nan 8.300 nan 0.000 0.468 100 F N 2.133 122.220 119.950 0.228 0.000 2.507 100 F HA 0.499 5.032 4.527 0.009 0.000 0.328 100 F C -0.287 175.718 175.800 0.342 0.000 1.136 100 F CA -0.724 57.392 58.000 0.194 0.000 0.930 100 F CB 1.769 40.801 39.000 0.053 0.000 1.166 100 F HN 0.265 nan 8.300 nan 0.000 0.436 101 R N 2.668 123.416 120.500 0.413 0.000 2.439 101 R HA 0.334 4.680 4.340 0.009 0.000 0.310 101 R C -1.797 174.673 176.300 0.284 0.000 0.955 101 R CA -0.561 55.743 56.100 0.341 0.000 0.853 101 R CB 1.258 31.671 30.300 0.188 0.000 1.171 101 R HN 0.557 nan 8.270 nan 0.000 0.449 102 D N 4.148 124.751 120.400 0.338 0.000 2.477 102 D HA 0.244 4.889 4.640 0.009 0.000 0.239 102 D C 0.088 176.433 176.300 0.075 0.000 1.102 102 D CA 0.230 54.306 54.000 0.126 0.000 0.901 102 D CB 0.134 41.123 40.800 0.317 0.000 1.026 102 D HN 0.667 nan 8.370 nan 0.000 0.515 103 H N 1.120 120.292 119.070 0.171 0.000 1.452 103 H HA -0.277 4.284 4.556 0.009 0.000 0.090 103 H C 1.446 176.843 175.328 0.114 0.000 0.629 103 H CA 1.586 57.705 56.048 0.119 0.000 1.901 103 H CB -1.806 28.017 29.762 0.102 0.000 2.257 103 H HN 0.455 nan 8.280 nan 0.000 0.961 104 S N 1.133 116.997 115.700 0.273 0.000 2.603 104 S HA 0.091 4.566 4.470 0.009 0.000 0.220 104 S C 0.484 175.186 174.600 0.169 0.000 0.967 104 S CA 0.575 58.876 58.200 0.168 0.000 0.920 104 S CB -0.034 63.242 63.200 0.127 0.000 0.773 104 S HN 0.436 nan 8.310 nan 0.000 0.529 105 Y N 2.940 123.279 120.300 0.065 0.000 2.360 105 Y HA 0.559 5.114 4.550 0.008 0.000 0.337 105 Y C -0.392 175.523 175.900 0.025 0.000 1.039 105 Y CA -0.837 57.258 58.100 -0.009 0.000 1.109 105 Y CB 1.253 39.657 38.460 -0.093 0.000 1.201 105 Y HN 0.423 nan 8.280 nan 0.000 0.458 106 Q N 3.446 122.872 119.800 -0.624 0.000 2.462 106 Q HA 0.691 5.037 4.340 0.009 0.000 0.285 106 Q C -1.882 173.812 176.000 -0.511 0.000 1.035 106 Q CA -1.126 54.514 55.803 -0.271 0.000 0.799 106 Q CB 3.028 31.795 28.738 0.048 0.000 1.452 106 Q HN 0.544 nan 8.270 nan 0.000 0.404 107 E N 0.515 120.671 120.200 -0.073 0.000 2.445 107 E HA 0.392 4.747 4.350 0.009 0.000 0.279 107 E C -1.490 175.094 176.600 -0.026 0.000 1.018 107 E CA -0.341 56.007 56.400 -0.086 0.000 0.816 107 E CB 2.345 32.023 29.700 -0.035 0.000 1.356 107 E HN 0.778 nan 8.360 nan 0.000 0.462 108 E N -0.461 119.615 120.200 -0.207 0.000 2.447 108 E HA 0.806 5.161 4.350 0.009 0.000 0.279 108 E C -1.542 174.891 176.600 -0.278 0.000 1.053 108 E CA -0.990 55.168 56.400 -0.404 0.000 0.840 108 E CB 1.232 30.201 29.700 -1.219 0.000 1.409 108 E HN 0.394 nan 8.360 nan 0.000 0.461 109 A N -0.111 122.537 122.820 -0.285 0.000 2.475 109 A HA 0.862 5.188 4.320 0.009 0.000 0.301 109 A C -1.176 176.309 177.584 -0.165 0.000 1.059 109 A CA -0.229 51.704 52.037 -0.172 0.000 0.710 109 A CB 1.693 20.636 19.000 -0.094 0.000 1.288 109 A HN 0.951 nan 8.150 nan 0.000 0.408 110 A N 1.866 124.630 122.820 -0.093 0.000 2.340 110 A HA 0.929 5.255 4.320 0.009 0.000 0.331 110 A C -0.219 177.381 177.584 0.026 0.000 1.140 110 A CA -0.301 51.719 52.037 -0.029 0.000 0.801 110 A CB 0.732 19.709 19.000 -0.038 0.000 1.234 110 A HN 1.825 nan 8.150 nan 0.000 0.469 111 M N -0.079 119.586 119.600 0.109 0.000 2.644 111 M HA 0.799 5.284 4.480 0.009 0.000 0.273 111 M C -1.200 175.215 176.300 0.191 0.000 1.253 111 M CA -0.693 54.683 55.300 0.126 0.000 0.852 111 M CB 1.791 34.479 32.600 0.147 0.000 1.708 111 M HN 0.548 nan 8.290 nan 0.000 0.471 112 E N 1.255 121.546 120.200 0.151 0.000 2.212 112 E HA 0.729 5.084 4.350 0.009 0.000 0.268 112 E C -2.216 174.481 176.600 0.161 0.000 0.902 112 E CA -0.665 55.841 56.400 0.177 0.000 0.779 112 E CB 2.163 31.931 29.700 0.113 0.000 1.172 112 E HN 0.677 nan 8.360 nan 0.000 0.409 113 L N 3.584 124.934 121.223 0.212 0.000 2.341 113 L HA 0.546 4.892 4.340 0.009 0.000 0.278 113 L C -1.216 175.737 176.870 0.139 0.000 1.005 113 L CA -0.402 54.515 54.840 0.130 0.000 0.818 113 L CB 1.358 43.477 42.059 0.101 0.000 1.259 113 L HN 0.531 nan 8.230 nan 0.000 0.418 114 K N 4.156 124.612 120.400 0.094 0.000 2.307 114 K HA 0.653 4.978 4.320 0.009 0.000 0.263 114 K C -1.655 174.993 176.600 0.080 0.000 0.973 114 K CA -0.652 55.692 56.287 0.095 0.000 0.846 114 K CB 1.440 33.989 32.500 0.082 0.000 1.100 114 K HN 0.521 nan 8.250 nan 0.000 0.438 115 V N 4.258 124.235 119.914 0.104 0.000 2.398 115 V HA 0.283 4.409 4.120 0.009 0.000 0.286 115 V C -0.405 175.761 176.094 0.121 0.000 1.026 115 V CA -0.697 61.654 62.300 0.086 0.000 0.868 115 V CB 1.407 33.285 31.823 0.092 0.000 0.982 115 V HN 0.808 nan 8.190 nan 0.000 0.443 116 E N 3.395 123.642 120.200 0.078 0.000 2.195 116 E HA 0.365 4.721 4.350 0.009 0.000 0.271 116 E C -0.925 175.745 176.600 0.117 0.000 0.923 116 E CA -0.766 55.697 56.400 0.105 0.000 0.790 116 E CB 1.822 31.559 29.700 0.062 0.000 1.155 116 E HN 0.847 nan 8.360 nan 0.000 0.402 117 D N 0.000 120.524 120.400 0.207 0.000 6.856 117 D HA 0.000 4.646 4.640 0.009 0.000 0.175 117 D CA 0.000 54.144 54.000 0.240 0.000 0.868 117 D CB 0.000 41.008 40.800 0.346 0.000 0.688 117 D HN 0.000 nan 8.370 nan 0.000 0.683