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 2bm4_1_B DATA FIRST_RESID 3 DATA SEQUENCE QWVDCEFTGR DFRDEDLSRL HTERAMFSEC DFSGVNLAES QHRGSAFRNC DATA SEQUENCE TFERTTLWHS TFAQCSMLGS VFVACRLRPL TLDDVDFTLA VLGGNDLRGL DATA SEQUENCE NLTGCRLRET SLVDTDLRKC VLRGADLSGA RTTGARLDDA DLRGATVDPV DATA SEQUENCE LWRTASLVGA RVDVDQAVAF AAAHGLCLAG 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.176 176.000 0.293 0.000 1.003 3 Q CA 0.000 55.757 55.803 -0.077 0.000 1.022 3 Q CB 0.000 28.729 28.738 -0.014 0.000 1.108 4 W N 3.206 124.601 121.300 0.158 0.000 2.282 4 W HA 0.521 5.180 4.660 -0.002 0.000 0.322 4 W C -0.449 176.167 176.519 0.162 0.000 1.011 4 W CA -0.933 56.534 57.345 0.204 0.000 1.392 4 W CB 0.636 30.294 29.460 0.331 0.000 1.215 4 W HN 0.245 nan 8.180 nan 0.000 0.394 5 V N 4.017 124.123 119.914 0.321 0.000 2.472 5 V HA 0.176 4.295 4.120 -0.002 0.000 0.290 5 V C 0.149 176.325 176.094 0.138 0.000 1.037 5 V CA -0.756 61.659 62.300 0.192 0.000 0.908 5 V CB 1.508 33.411 31.823 0.134 0.000 0.985 5 V HN 0.569 nan 8.190 nan 0.000 0.454 6 D N 1.368 121.829 120.400 0.101 0.000 2.792 6 D HA -0.185 4.454 4.640 -0.002 0.000 0.231 6 D C 0.127 176.432 176.300 0.010 0.000 1.160 6 D CA 0.828 54.856 54.000 0.047 0.000 0.697 6 D CB -1.543 39.273 40.800 0.027 0.000 1.070 6 D HN 0.592 nan 8.370 nan 0.000 0.426 7 C N 0.209 119.533 119.300 0.039 0.000 2.351 7 C HA 0.690 5.149 4.460 -0.002 0.000 0.359 7 C C 0.730 175.608 174.990 -0.187 0.000 1.193 7 C CA -0.804 58.163 59.018 -0.085 0.000 2.270 7 C CB 1.495 29.244 27.740 0.016 0.000 2.369 7 C HN 0.351 nan 8.230 nan 0.000 0.553 8 E N 0.545 120.476 120.200 -0.449 0.000 2.281 8 E HA 0.587 4.936 4.350 -0.002 0.000 0.266 8 E C -1.798 174.466 176.600 -0.560 0.000 0.893 8 E CA -0.244 55.938 56.400 -0.364 0.000 0.798 8 E CB 0.834 30.405 29.700 -0.216 0.000 1.245 8 E HN 0.604 nan 8.360 nan 0.000 0.410 9 F N 1.421 121.221 119.950 -0.250 0.000 2.561 9 F HA 0.626 5.152 4.527 -0.002 0.000 0.321 9 F C 0.173 175.967 175.800 -0.009 0.000 1.065 9 F CA -0.831 57.114 58.000 -0.092 0.000 0.934 9 F CB 2.664 41.709 39.000 0.075 0.000 1.215 9 F HN 0.178 nan 8.300 nan 0.000 0.471 10 T N 0.123 114.796 114.554 0.199 0.000 2.993 10 T HA 0.472 4.821 4.350 -0.002 0.000 0.312 10 T C 0.322 175.070 174.700 0.079 0.000 1.115 10 T CA -0.389 61.787 62.100 0.125 0.000 1.027 10 T CB 1.595 70.492 68.868 0.048 0.000 1.116 10 T HN 1.064 nan 8.240 nan 0.000 0.464 11 G N 2.574 111.417 108.800 0.072 0.000 2.269 11 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.277 11 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.277 11 G C 0.190 175.068 174.900 -0.037 0.000 1.008 11 G CA 0.162 45.271 45.100 0.015 0.000 0.774 11 G HN 0.545 nan 8.290 nan 0.000 0.511 12 R N 0.346 120.828 120.500 -0.031 0.000 2.441 12 R HA 0.404 4.743 4.340 -0.002 0.000 0.284 12 R C -0.366 175.700 176.300 -0.390 0.000 1.070 12 R CA -0.997 54.947 56.100 -0.260 0.000 1.047 12 R CB 0.782 30.826 30.300 -0.427 0.000 1.016 12 R HN 0.275 nan 8.270 nan 0.000 0.477 13 D N 1.992 122.127 120.400 -0.442 0.000 2.359 13 D HA 0.142 4.781 4.640 -0.002 0.000 0.230 13 D C -0.363 175.671 176.300 -0.444 0.000 1.118 13 D CA -0.419 53.381 54.000 -0.333 0.000 0.844 13 D CB 0.249 40.931 40.800 -0.197 0.000 1.059 13 D HN 0.366 nan 8.370 nan 0.000 0.493 14 F N 1.826 121.616 119.950 -0.266 0.000 2.647 14 F HA 0.295 4.821 4.527 -0.001 0.000 0.300 14 F C 1.394 177.141 175.800 -0.088 0.000 1.106 14 F CA -0.680 57.221 58.000 -0.164 0.000 1.313 14 F CB 0.150 39.013 39.000 -0.229 0.000 1.007 14 F HN 0.028 nan 8.300 nan 0.000 0.536 15 R N 1.830 122.355 120.500 0.042 0.000 2.494 15 R HA -0.112 4.227 4.340 -0.002 0.000 0.291 15 R C 0.202 176.541 176.300 0.064 0.000 0.953 15 R CA 0.938 57.062 56.100 0.041 0.000 1.098 15 R CB -0.072 30.225 30.300 -0.005 0.000 0.911 15 R HN 0.318 nan 8.270 nan 0.000 0.407 16 D N 0.884 121.331 120.400 0.078 0.000 2.946 16 D HA -0.172 4.467 4.640 -0.002 0.000 0.202 16 D C -0.596 175.763 176.300 0.097 0.000 1.068 16 D CA 1.351 55.396 54.000 0.075 0.000 1.011 16 D CB -0.497 40.334 40.800 0.051 0.000 1.105 16 D HN 0.648 nan 8.370 nan 0.000 0.425 17 E N 0.682 120.962 120.200 0.135 0.000 2.383 17 E HA 0.222 4.571 4.350 -0.002 0.000 0.264 17 E C 0.027 176.718 176.600 0.153 0.000 1.050 17 E CA -0.256 56.240 56.400 0.159 0.000 0.896 17 E CB 0.654 30.492 29.700 0.230 0.000 0.982 17 E HN 0.026 nan 8.360 nan 0.000 0.424 18 D N 2.766 123.247 120.400 0.135 0.000 2.359 18 D HA 0.133 4.772 4.640 -0.002 0.000 0.230 18 D C -0.524 175.845 176.300 0.116 0.000 1.118 18 D CA -0.167 53.902 54.000 0.114 0.000 0.844 18 D CB 0.406 41.263 40.800 0.094 0.000 1.059 18 D HN 0.309 nan 8.370 nan 0.000 0.493 19 L N 2.909 124.191 121.223 0.098 0.000 3.202 19 L HA 0.201 4.540 4.340 -0.002 0.000 0.278 19 L C 0.540 177.405 176.870 -0.008 0.000 1.268 19 L CA -0.571 54.295 54.840 0.044 0.000 1.034 19 L CB 0.106 42.198 42.059 0.056 0.000 1.407 19 L HN 0.300 nan 8.230 nan 0.000 0.581 20 S N 0.025 115.743 115.700 0.030 0.000 2.549 20 S HA 0.291 4.760 4.470 -0.002 0.000 0.286 20 S C 0.917 175.518 174.600 0.001 0.000 1.314 20 S CA -0.331 57.889 58.200 0.034 0.000 1.062 20 S CB 0.999 64.243 63.200 0.072 0.000 0.865 20 S HN 0.561 nan 8.310 nan 0.000 0.498 21 R N -1.395 119.109 120.500 0.007 0.000 3.936 21 R HA -0.140 4.199 4.340 -0.002 0.000 0.366 21 R C -0.179 176.149 176.300 0.047 0.000 1.158 21 R CA 0.755 56.882 56.100 0.045 0.000 0.969 21 R CB -2.079 28.244 30.300 0.037 0.000 1.504 21 R HN 0.667 nan 8.270 nan 0.000 0.538 22 L N 1.477 122.644 121.223 -0.093 0.000 2.456 22 L HA 0.234 4.573 4.340 -0.002 0.000 0.272 22 L C -0.255 176.563 176.870 -0.087 0.000 1.189 22 L CA 0.222 54.922 54.840 -0.234 0.000 0.846 22 L CB 0.376 42.167 42.059 -0.446 0.000 1.111 22 L HN 0.083 nan 8.230 nan 0.000 0.475 23 H N 2.650 121.472 119.070 -0.412 0.000 2.708 23 H HA 0.516 5.071 4.556 -0.001 0.000 0.320 23 H C -0.151 175.027 175.328 -0.249 0.000 0.991 23 H CA -0.366 55.473 56.048 -0.348 0.000 1.243 23 H CB 1.087 30.725 29.762 -0.206 0.000 1.446 23 H HN 0.789 nan 8.280 nan 0.000 0.502 24 T N 0.117 114.611 114.554 -0.100 0.000 2.945 24 T HA 0.690 5.039 4.350 -0.002 0.000 0.286 24 T C -0.183 174.603 174.700 0.144 0.000 1.025 24 T CA -0.985 61.199 62.100 0.140 0.000 1.039 24 T CB 2.392 71.496 68.868 0.393 0.000 1.068 24 T HN 0.557 nan 8.240 nan 0.000 0.497 25 E N 0.254 120.566 120.200 0.186 0.000 2.334 25 E HA 0.382 4.731 4.350 -0.002 0.000 0.280 25 E C -0.360 176.320 176.600 0.134 0.000 0.899 25 E CA -0.735 55.748 56.400 0.138 0.000 0.813 25 E CB 0.691 30.452 29.700 0.103 0.000 1.318 25 E HN 0.788 nan 8.360 nan 0.000 0.399 26 R N 0.625 121.195 120.500 0.116 0.000 3.951 26 R HA -0.219 4.120 4.340 -0.002 0.000 0.352 26 R C -0.455 175.887 176.300 0.070 0.000 1.178 26 R CA 0.809 56.957 56.100 0.081 0.000 0.949 26 R CB -2.092 28.244 30.300 0.060 0.000 1.452 26 R HN 0.369 nan 8.270 nan 0.000 0.540 27 A N 0.936 123.827 122.820 0.117 0.000 2.354 27 A HA 0.662 4.981 4.320 -0.002 0.000 0.269 27 A C 0.254 177.765 177.584 -0.122 0.000 1.109 27 A CA 0.046 52.119 52.037 0.061 0.000 0.800 27 A CB 0.455 19.623 19.000 0.281 0.000 1.045 27 A HN 0.233 nan 8.150 nan 0.000 0.489 28 M N 1.990 121.388 119.600 -0.337 0.000 2.267 28 M HA 0.452 4.931 4.480 -0.002 0.000 0.289 28 M C -1.684 174.362 176.300 -0.424 0.000 1.043 28 M CA 0.308 55.438 55.300 -0.283 0.000 0.928 28 M CB 1.885 34.430 32.600 -0.091 0.000 1.613 28 M HN 0.597 nan 8.290 nan 0.000 0.450 29 F N 0.607 120.571 119.950 0.023 0.000 2.458 29 F HA 0.653 5.179 4.527 -0.002 0.000 0.336 29 F C 0.204 176.109 175.800 0.175 0.000 1.114 29 F CA -0.751 57.359 58.000 0.183 0.000 0.987 29 F CB 1.769 40.907 39.000 0.230 0.000 1.130 29 F HN 0.372 nan 8.300 nan 0.000 0.458 30 S N 1.580 117.457 115.700 0.295 0.000 2.561 30 S HA 0.395 4.864 4.470 -0.002 0.000 0.303 30 S C -0.697 174.016 174.600 0.188 0.000 1.110 30 S CA -0.861 57.462 58.200 0.206 0.000 1.034 30 S CB 1.278 64.552 63.200 0.124 0.000 1.010 30 S HN 0.646 nan 8.310 nan 0.000 0.482 31 E N 0.451 120.746 120.200 0.158 0.000 2.183 31 E HA -0.199 4.150 4.350 -0.002 0.000 0.196 31 E C -0.688 175.965 176.600 0.088 0.000 1.364 31 E CA 0.440 56.899 56.400 0.099 0.000 0.700 31 E CB -1.813 27.923 29.700 0.061 0.000 1.106 31 E HN 0.537 nan 8.360 nan 0.000 0.347 32 C N 0.480 119.854 119.300 0.124 0.000 2.470 32 C HA 0.575 5.034 4.460 -0.002 0.000 0.341 32 C C 0.313 175.198 174.990 -0.175 0.000 1.190 32 C CA -0.887 58.154 59.018 0.038 0.000 1.904 32 C CB 1.514 29.394 27.740 0.234 0.000 2.354 32 C HN 0.464 nan 8.230 nan 0.000 0.509 33 D N 0.145 120.375 120.400 -0.283 0.000 2.414 33 D HA 0.409 5.048 4.640 -0.002 0.000 0.232 33 D C -0.633 175.404 176.300 -0.438 0.000 1.070 33 D CA -0.354 53.468 54.000 -0.297 0.000 0.839 33 D CB 0.514 41.218 40.800 -0.160 0.000 1.079 33 D HN 0.447 nan 8.370 nan 0.000 0.521 34 F N 1.017 120.819 119.950 -0.246 0.000 2.647 34 F HA 0.201 4.727 4.527 -0.001 0.000 0.300 34 F C 1.162 176.921 175.800 -0.068 0.000 1.106 34 F CA -0.491 57.412 58.000 -0.161 0.000 1.313 34 F CB 0.322 39.133 39.000 -0.316 0.000 1.007 34 F HN 0.081 nan 8.300 nan 0.000 0.536 35 S N 0.594 116.315 115.700 0.035 0.000 2.546 35 S HA 0.318 4.787 4.470 -0.002 0.000 0.290 35 S C 1.382 176.021 174.600 0.064 0.000 1.290 35 S CA 0.626 58.855 58.200 0.050 0.000 1.069 35 S CB 0.488 63.692 63.200 0.006 0.000 0.846 35 S HN 0.783 nan 8.310 nan 0.000 0.495 36 G N 1.825 110.663 108.800 0.064 0.000 2.189 36 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.267 36 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.267 36 G C 0.275 175.220 174.900 0.075 0.000 0.975 36 G CA 0.263 45.394 45.100 0.052 0.000 0.644 36 G HN 0.690 nan 8.290 nan 0.000 0.537 37 V N 0.638 120.625 119.914 0.122 0.000 2.924 37 V HA 0.391 4.510 4.120 -0.002 0.000 0.305 37 V C 0.701 176.855 176.094 0.101 0.000 1.073 37 V CA 0.056 62.446 62.300 0.150 0.000 1.098 37 V CB 1.607 33.585 31.823 0.259 0.000 1.000 37 V HN 0.409 nan 8.190 nan 0.000 0.484 38 N N 3.186 121.946 118.700 0.100 0.000 2.546 38 N HA 0.345 5.084 4.740 -0.002 0.000 0.238 38 N C -0.339 175.219 175.510 0.079 0.000 0.984 38 N CA -0.132 52.963 53.050 0.076 0.000 0.935 38 N CB 0.658 39.201 38.487 0.092 0.000 1.122 38 N HN 0.608 nan 8.380 nan 0.000 0.510 39 L N 1.890 123.149 121.223 0.059 0.000 2.965 39 L HA 0.480 4.819 4.340 -0.002 0.000 0.254 39 L C 0.590 177.514 176.870 0.089 0.000 1.220 39 L CA -0.487 54.386 54.840 0.055 0.000 1.023 39 L CB 0.058 42.139 42.059 0.036 0.000 1.355 39 L HN 0.517 nan 8.230 nan 0.000 0.545 40 A N 0.673 123.579 122.820 0.143 0.000 2.587 40 A HA -0.007 4.312 4.320 -0.002 0.000 0.233 40 A C 1.030 178.724 177.584 0.183 0.000 1.049 40 A CA 0.236 52.440 52.037 0.279 0.000 0.754 40 A CB -0.189 19.031 19.000 0.366 0.000 0.977 40 A HN 0.705 nan 8.150 nan 0.000 0.509 41 E N 0.605 120.935 120.200 0.217 0.000 2.365 41 E HA -0.249 4.100 4.350 -0.002 0.000 0.237 41 E C 0.307 176.904 176.600 -0.005 0.000 1.238 41 E CA 0.562 57.028 56.400 0.110 0.000 0.718 41 E CB -2.454 27.292 29.700 0.077 0.000 1.218 41 E HN 0.922 nan 8.360 nan 0.000 0.387 42 S N -0.234 115.437 115.700 -0.049 0.000 2.652 42 S HA 0.466 4.935 4.470 -0.002 0.000 0.270 42 S C 0.087 174.384 174.600 -0.504 0.000 1.243 42 S CA -0.776 57.282 58.200 -0.237 0.000 0.999 42 S CB 1.978 65.076 63.200 -0.170 0.000 0.973 42 S HN 0.280 nan 8.310 nan 0.000 0.544 43 Q N 0.421 119.684 119.800 -0.894 0.000 2.397 43 Q HA 0.500 4.839 4.340 -0.002 0.000 0.275 43 Q C -1.306 174.022 176.000 -1.119 0.000 1.090 43 Q CA -0.746 54.528 55.803 -0.882 0.000 0.809 43 Q CB 2.034 30.230 28.738 -0.903 0.000 1.362 43 Q HN 0.837 nan 8.270 nan 0.000 0.431 44 H N 0.893 119.746 119.070 -0.362 0.000 3.086 44 H HA 0.447 5.002 4.556 -0.002 0.000 0.353 44 H C -1.284 174.009 175.328 -0.059 0.000 1.134 44 H CA -0.674 55.270 56.048 -0.173 0.000 1.248 44 H CB 2.306 31.958 29.762 -0.183 0.000 1.878 44 H HN 0.484 nan 8.280 nan 0.000 0.527 45 R N 0.692 121.270 120.500 0.131 0.000 2.514 45 R HA 0.425 4.764 4.340 -0.002 0.000 0.296 45 R C 0.456 176.827 176.300 0.119 0.000 1.012 45 R CA 0.387 56.549 56.100 0.104 0.000 0.897 45 R CB 1.121 31.451 30.300 0.051 0.000 1.184 45 R HN 0.989 nan 8.270 nan 0.000 0.440 46 G N 1.850 110.720 108.800 0.117 0.000 2.166 46 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.260 46 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.260 46 G C -0.313 174.655 174.900 0.115 0.000 0.986 46 G CA 0.647 45.806 45.100 0.099 0.000 0.683 46 G HN 0.571 nan 8.290 nan 0.000 0.527 47 S N -0.296 115.505 115.700 0.168 0.000 2.646 47 S HA 0.823 5.292 4.470 -0.002 0.000 0.276 47 S C 0.405 175.075 174.600 0.116 0.000 1.222 47 S CA 0.134 58.418 58.200 0.140 0.000 1.014 47 S CB 1.938 65.263 63.200 0.209 0.000 0.991 47 S HN 1.560 nan 8.310 nan 0.000 0.533 48 A N 1.286 124.109 122.820 0.005 0.000 2.365 48 A HA 0.809 5.128 4.320 -0.002 0.000 0.318 48 A C -1.342 176.223 177.584 -0.032 0.000 1.091 48 A CA -0.627 51.451 52.037 0.068 0.000 0.763 48 A CB 0.441 19.490 19.000 0.083 0.000 1.248 48 A HN 0.683 nan 8.150 nan 0.000 0.442 49 F N 1.479 121.590 119.950 0.269 0.000 2.552 49 F HA 0.424 4.950 4.527 -0.002 0.000 0.369 49 F C 0.535 176.484 175.800 0.248 0.000 1.112 49 F CA -0.222 57.965 58.000 0.311 0.000 1.129 49 F CB 1.393 40.528 39.000 0.225 0.000 1.360 49 F HN 0.615 nan 8.300 nan 0.000 0.473 50 R N 2.073 122.778 120.500 0.341 0.000 2.254 50 R HA 0.292 4.631 4.340 -0.002 0.000 0.318 50 R C 0.297 176.724 176.300 0.211 0.000 1.031 50 R CA -0.183 56.058 56.100 0.236 0.000 0.905 50 R CB 0.320 30.720 30.300 0.167 0.000 1.050 50 R HN 0.602 nan 8.270 nan 0.000 0.456 51 N N 1.393 120.197 118.700 0.173 0.000 2.696 51 N HA -0.215 4.524 4.740 -0.002 0.000 0.249 51 N C -0.996 174.572 175.510 0.098 0.000 1.090 51 N CA 0.850 53.974 53.050 0.122 0.000 0.716 51 N CB -1.409 37.134 38.487 0.094 0.000 1.020 51 N HN 0.438 nan 8.380 nan 0.000 0.548 52 C N -0.800 118.571 119.300 0.117 0.000 2.422 52 C HA 0.541 5.000 4.460 -0.002 0.000 0.364 52 C C 1.136 176.010 174.990 -0.194 0.000 1.251 52 C CA -0.522 58.490 59.018 -0.010 0.000 2.441 52 C CB 1.262 29.029 27.740 0.045 0.000 2.393 52 C HN 0.369 nan 8.230 nan 0.000 0.606 53 T N 1.860 116.235 114.554 -0.298 0.000 2.758 53 T HA 0.488 4.837 4.350 -0.002 0.000 0.285 53 T C -0.824 173.638 174.700 -0.397 0.000 0.981 53 T CA 0.115 62.063 62.100 -0.254 0.000 0.965 53 T CB 0.093 68.882 68.868 -0.132 0.000 0.927 53 T HN 0.404 nan 8.240 nan 0.000 0.448 54 F N 2.229 122.065 119.950 -0.191 0.000 2.564 54 F HA 0.333 4.859 4.527 -0.001 0.000 0.361 54 F C 0.686 176.427 175.800 -0.099 0.000 1.161 54 F CA -0.833 57.065 58.000 -0.170 0.000 1.198 54 F CB 0.834 39.577 39.000 -0.428 0.000 1.424 54 F HN 0.450 nan 8.300 nan 0.000 0.517 55 E N 2.414 122.670 120.200 0.092 0.000 2.113 55 E HA 0.476 4.825 4.350 -0.002 0.000 0.273 55 E C -0.064 176.568 176.600 0.054 0.000 0.924 55 E CA -0.806 55.631 56.400 0.061 0.000 0.764 55 E CB 0.991 30.707 29.700 0.028 0.000 1.104 55 E HN 0.432 nan 8.360 nan 0.000 0.406 56 R N 0.703 121.226 120.500 0.038 0.000 3.422 56 R HA -0.125 4.214 4.340 -0.002 0.000 0.267 56 R C -0.517 175.785 176.300 0.002 0.000 1.074 56 R CA 0.459 56.562 56.100 0.004 0.000 0.718 56 R CB -2.306 27.996 30.300 0.003 0.000 1.157 56 R HN 0.405 nan 8.270 nan 0.000 0.440 57 T N 0.477 115.052 114.554 0.035 0.000 2.909 57 T HA 0.285 4.634 4.350 -0.002 0.000 0.286 57 T C 0.557 175.198 174.700 -0.099 0.000 1.002 57 T CA -0.157 61.971 62.100 0.046 0.000 1.074 57 T CB 1.610 70.600 68.868 0.204 0.000 0.984 57 T HN 0.037 nan 8.240 nan 0.000 0.495 58 T N 3.686 118.144 114.554 -0.159 0.000 2.743 58 T HA 0.404 4.753 4.350 -0.002 0.000 0.292 58 T C 0.824 175.350 174.700 -0.290 0.000 0.972 58 T CA -0.478 61.380 62.100 -0.404 0.000 0.967 58 T CB 0.293 68.914 68.868 -0.413 0.000 0.926 58 T HN 0.411 nan 8.240 nan 0.000 0.459 59 L N 1.497 122.526 121.223 -0.323 0.000 3.086 59 L HA 0.303 4.642 4.340 -0.002 0.000 0.274 59 L C 0.135 177.039 176.870 0.057 0.000 1.184 59 L CA -0.690 54.096 54.840 -0.090 0.000 1.002 59 L CB 0.291 42.294 42.059 -0.093 0.000 1.383 59 L HN 0.673 nan 8.230 nan 0.000 0.582 60 W N -0.624 120.681 121.300 0.010 0.000 2.231 60 W HA 0.177 4.836 4.660 -0.002 0.000 0.341 60 W C 0.848 177.374 176.519 0.011 0.000 1.298 60 W CA -0.630 56.681 57.345 -0.057 0.000 1.266 60 W CB -0.728 28.701 29.460 -0.050 0.000 1.172 60 W HN 0.236 nan 8.180 nan 0.000 0.568 61 H N -1.206 118.024 119.070 0.266 0.000 3.395 61 H HA -0.216 4.339 4.556 -0.001 0.000 0.222 61 H C 0.738 176.121 175.328 0.091 0.000 1.099 61 H CA 1.423 57.547 56.048 0.127 0.000 1.182 61 H CB -1.754 28.049 29.762 0.068 0.000 1.188 61 H HN 0.628 nan 8.280 nan 0.000 0.317 62 S N -0.681 115.120 115.700 0.168 0.000 2.681 62 S HA 0.635 5.104 4.470 -0.002 0.000 0.270 62 S C 0.526 175.159 174.600 0.055 0.000 1.209 62 S CA -0.263 57.981 58.200 0.074 0.000 0.988 62 S CB 2.610 65.861 63.200 0.085 0.000 1.006 62 S HN 0.219 nan 8.310 nan 0.000 0.558 63 T N 1.272 115.783 114.554 -0.073 0.000 2.861 63 T HA 0.603 4.952 4.350 -0.002 0.000 0.287 63 T C -1.545 173.106 174.700 -0.082 0.000 1.003 63 T CA -0.234 61.855 62.100 -0.018 0.000 0.977 63 T CB 0.336 69.158 68.868 -0.077 0.000 0.996 63 T HN 0.500 nan 8.240 nan 0.000 0.448 64 F N 2.036 122.003 119.950 0.028 0.000 2.499 64 F HA 0.661 5.187 4.527 -0.002 0.000 0.333 64 F C 0.184 175.988 175.800 0.007 0.000 1.138 64 F CA -0.788 57.229 58.000 0.029 0.000 0.945 64 F CB 1.555 40.496 39.000 -0.099 0.000 1.181 64 F HN 0.639 nan 8.300 nan 0.000 0.435 65 A N 3.141 126.055 122.820 0.158 0.000 2.343 65 A HA 0.594 4.913 4.320 -0.002 0.000 0.316 65 A C -0.230 177.412 177.584 0.097 0.000 1.104 65 A CA -0.819 51.275 52.037 0.095 0.000 0.768 65 A CB 1.122 20.152 19.000 0.051 0.000 1.213 65 A HN 0.830 nan 8.150 nan 0.000 0.456 66 Q N 0.135 119.976 119.800 0.069 0.000 2.420 66 Q HA -0.197 4.142 4.340 -0.002 0.000 0.367 66 Q C -0.955 175.097 176.000 0.085 0.000 1.369 66 Q CA 0.806 56.644 55.803 0.058 0.000 1.080 66 Q CB -1.456 27.313 28.738 0.051 0.000 1.223 66 Q HN 0.860 nan 8.270 nan 0.000 0.315 67 C N 1.418 120.763 119.300 0.075 0.000 3.090 67 C HA 0.799 5.258 4.460 -0.002 0.000 0.305 67 C C -0.099 174.908 174.990 0.027 0.000 1.292 67 C CA -0.393 58.698 59.018 0.122 0.000 1.482 67 C CB 2.438 30.346 27.740 0.280 0.000 1.897 67 C HN 0.701 nan 8.230 nan 0.000 0.469 68 S N 1.222 116.974 115.700 0.087 0.000 2.501 68 S HA 0.692 5.162 4.470 -0.002 0.000 0.301 68 S C -0.014 174.640 174.600 0.090 0.000 1.096 68 S CA -0.451 57.766 58.200 0.028 0.000 1.063 68 S CB 0.628 63.866 63.200 0.062 0.000 1.042 68 S HN 0.655 nan 8.310 nan 0.000 0.494 69 M N 4.256 123.827 119.600 -0.048 0.000 2.596 69 M HA 0.266 4.745 4.480 -0.002 0.000 0.364 69 M C -0.043 176.371 176.300 0.191 0.000 1.158 69 M CA -0.215 55.133 55.300 0.082 0.000 0.940 69 M CB -0.651 31.866 32.600 -0.138 0.000 1.388 69 M HN 0.591 nan 8.290 nan 0.000 0.522 70 L N 2.178 123.485 121.223 0.140 0.000 2.747 70 L HA -0.049 4.290 4.340 -0.002 0.000 0.286 70 L C 1.258 178.229 176.870 0.168 0.000 1.216 70 L CA 1.337 56.261 54.840 0.140 0.000 0.930 70 L CB 0.151 42.276 42.059 0.109 0.000 1.216 70 L HN 0.864 nan 8.230 nan 0.000 0.486 71 G N 2.745 111.642 108.800 0.162 0.000 2.180 71 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.263 71 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.263 71 G C 0.436 175.430 174.900 0.155 0.000 0.989 71 G CA 0.566 45.752 45.100 0.144 0.000 0.692 71 G HN 0.651 nan 8.290 nan 0.000 0.526 72 S N -0.999 114.830 115.700 0.214 0.000 2.580 72 S HA 0.521 4.990 4.470 -0.002 0.000 0.274 72 S C 0.470 175.121 174.600 0.085 0.000 1.329 72 S CA -0.341 57.952 58.200 0.155 0.000 1.036 72 S CB 1.978 65.327 63.200 0.249 0.000 0.919 72 S HN 0.566 nan 8.310 nan 0.000 0.515 73 V N 4.092 123.978 119.914 -0.046 0.000 2.347 73 V HA 0.402 4.521 4.120 -0.002 0.000 0.280 73 V C -0.915 175.096 176.094 -0.137 0.000 1.021 73 V CA -0.442 61.853 62.300 -0.009 0.000 0.847 73 V CB 0.105 31.937 31.823 0.014 0.000 0.990 73 V HN 0.707 nan 8.190 nan 0.000 0.444 74 F N 3.932 123.939 119.950 0.094 0.000 2.411 74 F HA 0.641 5.167 4.527 -0.001 0.000 0.352 74 F C 0.042 175.846 175.800 0.007 0.000 1.123 74 F CA -0.825 57.201 58.000 0.044 0.000 1.044 74 F CB 1.801 40.742 39.000 -0.098 0.000 1.135 74 F HN 0.176 nan 8.300 nan 0.000 0.461 75 V N 3.140 123.142 119.914 0.146 0.000 2.483 75 V HA 0.602 4.721 4.120 -0.002 0.000 0.297 75 V C 0.190 176.315 176.094 0.052 0.000 1.027 75 V CA -1.306 61.042 62.300 0.079 0.000 0.855 75 V CB 1.219 33.073 31.823 0.051 0.000 0.995 75 V HN 0.974 nan 8.190 nan 0.000 0.424 76 A N 3.265 126.100 122.820 0.025 0.000 2.511 76 A HA -0.214 4.105 4.320 -0.002 0.000 0.297 76 A C 0.471 178.042 177.584 -0.022 0.000 1.476 76 A CA 0.758 52.792 52.037 -0.004 0.000 0.757 76 A CB -1.938 17.059 19.000 -0.003 0.000 1.072 76 A HN 0.826 nan 8.150 nan 0.000 0.413 77 C N -0.200 119.086 119.300 -0.024 0.000 2.398 77 C HA 0.565 5.024 4.460 -0.002 0.000 0.364 77 C C 1.315 176.216 174.990 -0.148 0.000 1.219 77 C CA -0.597 58.382 59.018 -0.065 0.000 2.312 77 C CB 0.996 28.732 27.740 -0.008 0.000 2.428 77 C HN 0.712 nan 8.230 nan 0.000 0.564 78 R N 1.977 122.318 120.500 -0.266 0.000 2.308 78 R HA 0.267 4.606 4.340 -0.002 0.000 0.325 78 R C -0.309 175.832 176.300 -0.264 0.000 1.161 78 R CA -0.336 55.543 56.100 -0.369 0.000 1.022 78 R CB 0.182 29.917 30.300 -0.941 0.000 1.091 78 R HN 0.472 nan 8.270 nan 0.000 0.497 79 L N 2.519 123.656 121.223 -0.144 0.000 2.808 79 L HA 0.273 4.612 4.340 -0.002 0.000 0.246 79 L C 0.067 176.897 176.870 -0.066 0.000 1.153 79 L CA 0.470 55.228 54.840 -0.135 0.000 0.956 79 L CB -0.110 41.821 42.059 -0.214 0.000 1.270 79 L HN 0.356 nan 8.230 nan 0.000 0.528 80 R N 0.514 121.027 120.500 0.021 0.000 2.628 80 R HA 0.536 4.875 4.340 -0.002 0.000 0.288 80 R C -2.470 173.870 176.300 0.067 0.000 0.980 80 R CA -1.504 54.604 56.100 0.013 0.000 0.891 80 R CB 1.965 32.268 30.300 0.005 0.000 1.188 80 R HN -0.157 nan 8.270 nan 0.000 0.450 81 P HA 0.373 nan 4.420 nan 0.000 0.278 81 P C -1.223 175.979 177.300 -0.163 0.000 1.266 81 P CA -0.525 62.461 63.100 -0.190 0.000 0.807 81 P CB 1.133 32.670 31.700 -0.271 0.000 1.094 82 L N -0.642 120.528 121.223 -0.088 0.000 2.612 82 L HA 0.389 4.728 4.340 -0.002 0.000 0.256 82 L C -1.131 175.745 176.870 0.010 0.000 0.949 82 L CA 0.000 54.829 54.840 -0.019 0.000 0.867 82 L CB 2.050 44.098 42.059 -0.019 0.000 1.417 82 L HN 0.268 nan 8.230 nan 0.000 0.414 83 T N 5.014 119.605 114.554 0.062 0.000 2.770 83 T HA 0.646 4.995 4.350 -0.002 0.000 0.297 83 T C -0.608 174.156 174.700 0.107 0.000 0.997 83 T CA -0.044 62.093 62.100 0.061 0.000 0.949 83 T CB 0.252 69.148 68.868 0.048 0.000 0.941 83 T HN 0.400 nan 8.240 nan 0.000 0.457 84 L N 3.836 125.102 121.223 0.071 0.000 2.366 84 L HA 0.438 4.777 4.340 -0.002 0.000 0.266 84 L C -0.334 176.570 176.870 0.056 0.000 1.010 84 L CA -0.739 54.147 54.840 0.077 0.000 0.879 84 L CB 1.135 43.233 42.059 0.064 0.000 1.228 84 L HN 0.514 nan 8.230 nan 0.000 0.439 85 D N 2.705 123.142 120.400 0.062 0.000 2.373 85 D HA 0.206 4.845 4.640 -0.002 0.000 0.227 85 D C -0.619 175.701 176.300 0.034 0.000 1.091 85 D CA -0.062 53.963 54.000 0.043 0.000 0.840 85 D CB 0.780 41.605 40.800 0.041 0.000 1.060 85 D HN 0.299 nan 8.370 nan 0.000 0.502 86 D N 2.252 122.666 120.400 0.023 0.000 3.142 86 D HA -0.143 4.496 4.640 -0.002 0.000 0.221 86 D C -1.014 175.280 176.300 -0.011 0.000 1.193 86 D CA 0.584 54.592 54.000 0.013 0.000 0.900 86 D CB -0.427 40.383 40.800 0.018 0.000 0.886 86 D HN 0.045 nan 8.370 nan 0.000 0.399 87 V N 1.199 121.085 119.914 -0.047 0.000 2.680 87 V HA 0.408 4.527 4.120 -0.002 0.000 0.309 87 V C 0.227 176.197 176.094 -0.207 0.000 1.052 87 V CA -0.825 61.367 62.300 -0.180 0.000 0.908 87 V CB 2.344 33.970 31.823 -0.328 0.000 1.001 87 V HN 0.217 nan 8.190 nan 0.000 0.431 88 D N 2.012 122.258 120.400 -0.258 0.000 2.373 88 D HA 0.407 5.046 4.640 -0.002 0.000 0.227 88 D C -0.221 175.940 176.300 -0.232 0.000 1.091 88 D CA -0.195 53.718 54.000 -0.145 0.000 0.840 88 D CB 0.907 41.675 40.800 -0.054 0.000 1.060 88 D HN 0.342 nan 8.370 nan 0.000 0.502 89 F N 1.424 121.350 119.950 -0.039 0.000 2.641 89 F HA 0.168 4.694 4.527 -0.002 0.000 0.302 89 F C 1.100 176.899 175.800 -0.000 0.000 1.098 89 F CA -0.302 57.672 58.000 -0.044 0.000 1.318 89 F CB 0.086 39.011 39.000 -0.125 0.000 1.035 89 F HN 0.180 nan 8.300 nan 0.000 0.551 90 T N 2.964 117.603 114.554 0.143 0.000 2.765 90 T HA -0.059 4.290 4.350 -0.002 0.000 0.275 90 T C 1.090 175.857 174.700 0.112 0.000 1.007 90 T CA 0.693 62.853 62.100 0.100 0.000 1.175 90 T CB -0.109 68.798 68.868 0.065 0.000 0.993 90 T HN 0.377 nan 8.240 nan 0.000 0.510 91 L N -0.332 120.946 121.223 0.092 0.000 4.429 91 L HA -0.275 4.065 4.340 -0.002 0.000 0.422 91 L C 1.114 178.060 176.870 0.127 0.000 1.149 91 L CA 0.504 55.397 54.840 0.089 0.000 0.972 91 L CB -1.903 40.202 42.059 0.078 0.000 2.059 91 L HN 0.825 nan 8.230 nan 0.000 0.870 92 A N -0.324 122.602 122.820 0.178 0.000 2.287 92 A HA 0.652 4.971 4.320 -0.002 0.000 0.273 92 A C 0.141 177.836 177.584 0.185 0.000 1.091 92 A CA -0.091 52.102 52.037 0.260 0.000 0.817 92 A CB 0.903 20.167 19.000 0.440 0.000 1.069 92 A HN 0.019 nan 8.150 nan 0.000 0.492 93 V N 1.762 121.815 119.914 0.232 0.000 2.334 93 V HA 0.263 4.382 4.120 -0.002 0.000 0.281 93 V C 0.240 176.448 176.094 0.190 0.000 1.016 93 V CA 0.111 62.503 62.300 0.153 0.000 0.832 93 V CB 0.791 32.683 31.823 0.115 0.000 0.999 93 V HN 0.767 nan 8.190 nan 0.000 0.439 94 L N 4.164 125.409 121.223 0.037 0.000 2.906 94 L HA 0.399 4.738 4.340 -0.002 0.000 0.255 94 L C 1.549 178.379 176.870 -0.066 0.000 1.166 94 L CA -0.055 54.744 54.840 -0.068 0.000 0.977 94 L CB 0.464 42.355 42.059 -0.281 0.000 1.313 94 L HN 0.756 nan 8.230 nan 0.000 0.549 95 G N -0.492 108.293 108.800 -0.025 0.000 2.321 95 G HA2 0.307 4.266 3.960 -0.002 0.000 0.237 95 G HA3 0.307 4.266 3.960 -0.002 0.000 0.237 95 G C 1.156 176.041 174.900 -0.026 0.000 1.282 95 G CA 0.583 45.665 45.100 -0.029 0.000 0.886 95 G HN 0.425 nan 8.290 nan 0.000 0.528 96 G N 1.744 110.522 108.800 -0.037 0.000 2.205 96 G HA2 -0.293 3.667 3.960 -0.002 0.000 0.261 96 G HA3 -0.293 3.667 3.960 -0.002 0.000 0.261 96 G C 0.559 175.433 174.900 -0.043 0.000 0.980 96 G CA 0.315 45.397 45.100 -0.030 0.000 0.632 96 G HN 0.797 nan 8.290 nan 0.000 0.533 97 N N 0.819 119.479 118.700 -0.067 0.000 2.445 97 N HA 0.394 5.133 4.740 -0.002 0.000 0.264 97 N C -1.093 174.358 175.510 -0.099 0.000 1.227 97 N CA -0.048 52.948 53.050 -0.089 0.000 0.963 97 N CB 0.944 39.352 38.487 -0.131 0.000 1.188 97 N HN 0.217 nan 8.380 nan 0.000 0.491 98 D N 1.521 121.864 120.400 -0.095 0.000 2.373 98 D HA 0.198 4.837 4.640 -0.002 0.000 0.227 98 D C -0.217 176.018 176.300 -0.109 0.000 1.091 98 D CA -0.345 53.605 54.000 -0.082 0.000 0.840 98 D CB 0.405 41.176 40.800 -0.048 0.000 1.060 98 D HN 0.221 nan 8.370 nan 0.000 0.502 99 L N 3.313 124.463 121.223 -0.121 0.000 3.229 99 L HA 0.283 4.623 4.340 -0.002 0.000 0.286 99 L C 0.740 177.547 176.870 -0.104 0.000 1.239 99 L CA -0.273 54.482 54.840 -0.142 0.000 1.035 99 L CB -0.591 41.343 42.059 -0.207 0.000 1.408 99 L HN 0.270 nan 8.230 nan 0.000 0.593 100 R N 0.575 121.031 120.500 -0.074 0.000 2.523 100 R HA 0.159 4.498 4.340 -0.002 0.000 0.281 100 R C 1.450 177.720 176.300 -0.050 0.000 0.969 100 R CA 1.061 57.129 56.100 -0.054 0.000 1.093 100 R CB 0.079 30.357 30.300 -0.037 0.000 0.917 100 R HN 0.423 nan 8.270 nan 0.000 0.408 101 G N 2.364 111.138 108.800 -0.045 0.000 2.196 101 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.268 101 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.268 101 G C 0.355 175.229 174.900 -0.043 0.000 0.975 101 G CA 0.144 45.222 45.100 -0.038 0.000 0.648 101 G HN 0.454 nan 8.290 nan 0.000 0.538 102 L N 0.363 121.550 121.223 -0.059 0.000 2.483 102 L HA 0.198 4.537 4.340 -0.002 0.000 0.275 102 L C 0.850 177.693 176.870 -0.045 0.000 1.220 102 L CA -0.463 54.341 54.840 -0.059 0.000 0.833 102 L CB 0.341 42.347 42.059 -0.088 0.000 1.102 102 L HN 0.174 nan 8.230 nan 0.000 0.490 103 N N 2.362 121.044 118.700 -0.030 0.000 2.420 103 N HA 0.165 4.904 4.740 -0.002 0.000 0.249 103 N C -0.310 175.192 175.510 -0.012 0.000 1.033 103 N CA -0.257 52.782 53.050 -0.018 0.000 0.944 103 N CB 1.178 39.661 38.487 -0.007 0.000 1.113 103 N HN 0.387 nan 8.380 nan 0.000 0.502 104 L N 2.655 123.868 121.223 -0.016 0.000 3.066 104 L HA 0.239 4.578 4.340 -0.002 0.000 0.265 104 L C 0.447 177.321 176.870 0.007 0.000 1.232 104 L CA -0.033 54.805 54.840 -0.005 0.000 1.031 104 L CB -0.311 41.726 42.059 -0.037 0.000 1.379 104 L HN 0.405 nan 8.230 nan 0.000 0.563 105 T N 0.516 115.074 114.554 0.006 0.000 2.891 105 T HA 0.244 4.593 4.350 -0.002 0.000 0.296 105 T C 1.403 176.113 174.700 0.016 0.000 1.025 105 T CA 1.197 63.303 62.100 0.009 0.000 1.149 105 T CB 0.222 69.096 68.868 0.009 0.000 1.007 105 T HN 0.650 nan 8.240 nan 0.000 0.528 106 G N 1.979 110.789 108.800 0.016 0.000 2.186 106 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.266 106 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.266 106 G C 0.603 175.517 174.900 0.023 0.000 0.982 106 G CA 0.217 45.328 45.100 0.018 0.000 0.670 106 G HN 0.881 nan 8.290 nan 0.000 0.533 107 C N 0.504 119.822 119.300 0.031 0.000 2.580 107 C HA 0.637 5.096 4.460 -0.002 0.000 0.371 107 C C 1.101 176.123 174.990 0.052 0.000 1.308 107 C CA -0.648 58.401 59.018 0.051 0.000 2.428 107 C CB 0.621 28.421 27.740 0.101 0.000 2.529 107 C HN 0.513 nan 8.230 nan 0.000 0.657 108 R N 1.560 122.099 120.500 0.064 0.000 2.338 108 R HA 0.501 4.840 4.340 -0.002 0.000 0.317 108 R C -0.968 175.392 176.300 0.100 0.000 0.968 108 R CA -0.314 55.820 56.100 0.057 0.000 0.849 108 R CB 0.703 31.026 30.300 0.038 0.000 1.128 108 R HN 0.643 nan 8.270 nan 0.000 0.448 109 L N 2.744 124.002 121.223 0.058 0.000 3.186 109 L HA 0.345 4.684 4.340 -0.002 0.000 0.292 109 L C 0.337 177.217 176.870 0.017 0.000 1.303 109 L CA -0.298 54.569 54.840 0.045 0.000 0.940 109 L CB 0.510 42.554 42.059 -0.024 0.000 1.358 109 L HN 0.352 nan 8.230 nan 0.000 0.581 110 R N 1.665 122.183 120.500 0.030 0.000 2.421 110 R HA 0.033 4.372 4.340 -0.002 0.000 0.305 110 R C 0.363 176.674 176.300 0.019 0.000 1.039 110 R CA 0.399 56.508 56.100 0.015 0.000 1.003 110 R CB 0.103 30.414 30.300 0.018 0.000 0.959 110 R HN 0.293 nan 8.270 nan 0.000 0.427 111 E N 1.116 121.317 120.200 0.001 0.000 2.883 111 E HA -0.235 4.114 4.350 -0.002 0.000 0.271 111 E C -0.787 175.821 176.600 0.013 0.000 1.049 111 E CA 1.092 57.495 56.400 0.004 0.000 0.817 111 E CB -0.826 28.882 29.700 0.014 0.000 1.407 111 E HN 0.692 nan 8.360 nan 0.000 0.434 112 T N 0.395 114.953 114.554 0.008 0.000 2.919 112 T HA 0.192 4.542 4.350 -0.002 0.000 0.302 112 T C 0.146 174.834 174.700 -0.020 0.000 1.031 112 T CA 0.003 62.108 62.100 0.008 0.000 1.127 112 T CB 1.556 70.414 68.868 -0.017 0.000 0.952 112 T HN 0.101 nan 8.240 nan 0.000 0.540 113 S N 2.557 118.252 115.700 -0.009 0.000 2.422 113 S HA 0.373 4.842 4.470 -0.002 0.000 0.298 113 S C 0.360 174.930 174.600 -0.049 0.000 1.118 113 S CA -0.827 57.361 58.200 -0.020 0.000 1.083 113 S CB -0.290 62.912 63.200 0.003 0.000 0.971 113 S HN 0.612 nan 8.310 nan 0.000 0.478 114 L N 5.709 126.893 121.223 -0.065 0.000 3.110 114 L HA 0.287 4.626 4.340 -0.002 0.000 0.266 114 L C 0.079 176.911 176.870 -0.063 0.000 1.257 114 L CA -0.502 54.287 54.840 -0.085 0.000 1.038 114 L CB 0.659 42.655 42.059 -0.106 0.000 1.395 114 L HN 0.627 nan 8.230 nan 0.000 0.566 115 V N -2.313 117.575 119.914 -0.043 0.000 2.475 115 V HA 0.068 4.188 4.120 -0.002 0.000 0.292 115 V C 0.492 176.568 176.094 -0.031 0.000 1.003 115 V CA -0.180 62.101 62.300 -0.031 0.000 1.120 115 V CB 0.011 31.822 31.823 -0.019 0.000 0.937 115 V HN 0.544 nan 8.190 nan 0.000 0.476 116 D N 1.578 121.961 120.400 -0.030 0.000 3.012 116 D HA -0.151 4.488 4.640 -0.002 0.000 0.222 116 D C 0.481 176.757 176.300 -0.040 0.000 1.167 116 D CA 1.606 55.590 54.000 -0.028 0.000 0.854 116 D CB -1.401 39.387 40.800 -0.019 0.000 1.107 116 D HN 0.879 nan 8.370 nan 0.000 0.421 117 T N 0.969 115.489 114.554 -0.056 0.000 2.856 117 T HA 0.154 4.503 4.350 -0.002 0.000 0.292 117 T C 0.152 174.808 174.700 -0.074 0.000 0.980 117 T CA -0.374 61.679 62.100 -0.079 0.000 1.091 117 T CB 1.675 70.475 68.868 -0.113 0.000 0.936 117 T HN -0.068 nan 8.240 nan 0.000 0.503 118 D N 3.063 123.419 120.400 -0.075 0.000 2.393 118 D HA 0.202 4.841 4.640 -0.002 0.000 0.232 118 D C 0.040 176.291 176.300 -0.080 0.000 1.192 118 D CA -0.334 53.627 54.000 -0.064 0.000 0.882 118 D CB 0.420 41.190 40.800 -0.051 0.000 1.038 118 D HN 0.341 nan 8.370 nan 0.000 0.499 119 L N 3.542 124.720 121.223 -0.075 0.000 2.965 119 L HA 0.298 4.637 4.340 -0.002 0.000 0.254 119 L C 1.077 177.913 176.870 -0.056 0.000 1.220 119 L CA -0.369 54.422 54.840 -0.081 0.000 1.023 119 L CB 0.042 42.045 42.059 -0.092 0.000 1.355 119 L HN 0.016 nan 8.230 nan 0.000 0.545 120 R N 1.162 121.636 120.500 -0.043 0.000 2.570 120 R HA 0.086 4.425 4.340 -0.002 0.000 0.277 120 R C 0.517 176.799 176.300 -0.030 0.000 1.039 120 R CA 0.021 56.103 56.100 -0.030 0.000 1.065 120 R CB 0.127 30.413 30.300 -0.023 0.000 0.964 120 R HN 0.129 nan 8.270 nan 0.000 0.428 121 K N -0.396 119.990 120.400 -0.023 0.000 3.274 121 K HA -0.236 4.083 4.320 -0.002 0.000 0.300 121 K C -0.306 176.278 176.600 -0.026 0.000 1.230 121 K CA 0.646 56.920 56.287 -0.021 0.000 0.884 121 K CB -1.759 30.729 32.500 -0.019 0.000 1.242 121 K HN 0.592 nan 8.250 nan 0.000 0.467 122 C N 0.681 119.961 119.300 -0.035 0.000 2.657 122 C HA 0.249 4.708 4.460 -0.002 0.000 0.404 122 C C 1.148 176.120 174.990 -0.029 0.000 1.291 122 C CA -0.700 58.293 59.018 -0.042 0.000 2.218 122 C CB 0.485 28.188 27.740 -0.061 0.000 2.687 122 C HN 0.177 nan 8.230 nan 0.000 0.634 123 V N 4.611 124.509 119.914 -0.027 0.000 2.350 123 V HA 0.277 4.396 4.120 -0.002 0.000 0.276 123 V C 0.233 176.317 176.094 -0.017 0.000 1.028 123 V CA 0.107 62.398 62.300 -0.016 0.000 0.860 123 V CB 1.015 32.832 31.823 -0.010 0.000 0.990 123 V HN 0.748 nan 8.190 nan 0.000 0.453 124 L N 5.037 126.253 121.223 -0.012 0.000 3.202 124 L HA 0.378 4.717 4.340 -0.002 0.000 0.278 124 L C 0.942 177.813 176.870 0.002 0.000 1.268 124 L CA -0.167 54.665 54.840 -0.012 0.000 1.034 124 L CB 0.150 42.193 42.059 -0.026 0.000 1.407 124 L HN 0.526 nan 8.230 nan 0.000 0.581 125 R N 0.515 121.020 120.500 0.008 0.000 2.484 125 R HA 0.205 4.544 4.340 -0.002 0.000 0.293 125 R C 1.338 177.648 176.300 0.015 0.000 1.023 125 R CA 0.817 56.926 56.100 0.015 0.000 1.037 125 R CB 0.209 30.517 30.300 0.014 0.000 0.951 125 R HN 0.389 nan 8.270 nan 0.000 0.418 126 G N 1.592 110.405 108.800 0.021 0.000 2.196 126 G HA2 -0.385 3.574 3.960 -0.002 0.000 0.268 126 G HA3 -0.385 3.574 3.960 -0.002 0.000 0.268 126 G C 0.396 175.306 174.900 0.016 0.000 0.975 126 G CA 0.359 45.471 45.100 0.020 0.000 0.648 126 G HN 0.881 nan 8.290 nan 0.000 0.538 127 A N -0.219 122.607 122.820 0.010 0.000 2.406 127 A HA 0.502 4.822 4.320 -0.002 0.000 0.243 127 A C 0.270 177.854 177.584 -0.000 0.000 1.082 127 A CA 0.726 52.767 52.037 0.006 0.000 0.786 127 A CB 0.404 19.402 19.000 -0.002 0.000 1.029 127 A HN 0.474 nan 8.150 nan 0.000 0.495 128 D N 0.992 121.393 120.400 0.001 0.000 2.392 128 D HA 0.443 5.082 4.640 -0.002 0.000 0.228 128 D C -0.072 176.215 176.300 -0.022 0.000 1.074 128 D CA -0.097 53.900 54.000 -0.006 0.000 0.838 128 D CB 0.623 41.427 40.800 0.006 0.000 1.067 128 D HN 0.300 nan 8.370 nan 0.000 0.511 129 L N 2.154 123.347 121.223 -0.050 0.000 2.769 129 L HA 0.212 4.551 4.340 -0.002 0.000 0.240 129 L C 0.520 177.340 176.870 -0.083 0.000 1.163 129 L CA -0.205 54.588 54.840 -0.078 0.000 0.962 129 L CB 0.253 42.238 42.059 -0.124 0.000 1.258 129 L HN 0.217 nan 8.230 nan 0.000 0.513 130 S N 0.808 116.473 115.700 -0.058 0.000 2.626 130 S HA 0.167 4.636 4.470 -0.002 0.000 0.303 130 S C 1.399 175.972 174.600 -0.045 0.000 1.256 130 S CA 0.811 58.981 58.200 -0.050 0.000 1.069 130 S CB 0.420 63.606 63.200 -0.024 0.000 0.807 130 S HN 0.669 nan 8.310 nan 0.000 0.500 131 G N 1.859 110.627 108.800 -0.054 0.000 2.189 131 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.267 131 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.267 131 G C 0.272 175.145 174.900 -0.044 0.000 0.975 131 G CA 0.067 45.142 45.100 -0.041 0.000 0.644 131 G HN 1.296 nan 8.290 nan 0.000 0.537 132 A N -0.086 122.697 122.820 -0.062 0.000 2.483 132 A HA 0.576 4.895 4.320 -0.002 0.000 0.238 132 A C 0.838 178.385 177.584 -0.063 0.000 1.070 132 A CA 0.640 52.640 52.037 -0.062 0.000 0.770 132 A CB 0.214 19.163 19.000 -0.084 0.000 1.008 132 A HN 0.697 nan 8.150 nan 0.000 0.497 133 R N 1.598 122.069 120.500 -0.049 0.000 2.196 133 R HA 0.282 4.621 4.340 -0.002 0.000 0.340 133 R C 0.284 176.553 176.300 -0.052 0.000 1.043 133 R CA 0.576 56.650 56.100 -0.043 0.000 0.883 133 R CB 0.221 30.504 30.300 -0.028 0.000 1.078 133 R HN 0.829 nan 8.270 nan 0.000 0.462 134 T N -0.660 113.860 114.554 -0.056 0.000 3.174 134 T HA 0.093 4.442 4.350 -0.002 0.000 0.269 134 T C 0.356 175.035 174.700 -0.035 0.000 1.017 134 T CA -0.392 61.674 62.100 -0.057 0.000 0.899 134 T CB 0.421 69.243 68.868 -0.077 0.000 1.077 134 T HN 0.320 nan 8.240 nan 0.000 0.552 135 T N 2.606 117.144 114.554 -0.027 0.000 2.867 135 T HA 0.415 4.764 4.350 -0.002 0.000 0.297 135 T C 1.567 176.259 174.700 -0.013 0.000 0.989 135 T CA 1.189 63.281 62.100 -0.014 0.000 1.159 135 T CB 0.065 68.926 68.868 -0.012 0.000 0.928 135 T HN 0.778 nan 8.240 nan 0.000 0.538 136 G N 2.730 111.528 108.800 -0.004 0.000 2.189 136 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.267 136 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.267 136 G C 0.371 175.263 174.900 -0.012 0.000 0.975 136 G CA 0.083 45.180 45.100 -0.004 0.000 0.644 136 G HN 1.222 nan 8.290 nan 0.000 0.537 137 A N 0.534 123.342 122.820 -0.020 0.000 2.488 137 A HA 0.589 4.908 4.320 -0.002 0.000 0.249 137 A C 0.736 178.308 177.584 -0.021 0.000 1.083 137 A CA 0.134 52.151 52.037 -0.033 0.000 0.768 137 A CB 0.255 19.225 19.000 -0.051 0.000 1.017 137 A HN 0.347 nan 8.150 nan 0.000 0.496 138 R N 3.096 123.580 120.500 -0.027 0.000 2.198 138 R HA 0.351 4.690 4.340 -0.002 0.000 0.339 138 R C -0.461 175.827 176.300 -0.021 0.000 1.020 138 R CA -0.143 55.947 56.100 -0.016 0.000 0.864 138 R CB 0.564 30.854 30.300 -0.017 0.000 1.105 138 R HN 0.750 nan 8.270 nan 0.000 0.463 139 L N 1.622 122.842 121.223 -0.005 0.000 3.014 139 L HA 0.181 4.520 4.340 -0.002 0.000 0.263 139 L C -0.150 176.724 176.870 0.007 0.000 1.207 139 L CA -0.198 54.639 54.840 -0.005 0.000 1.017 139 L CB 0.450 42.510 42.059 0.002 0.000 1.360 139 L HN 0.387 nan 8.230 nan 0.000 0.560 140 D N 1.698 122.101 120.400 0.006 0.000 2.533 140 D HA -0.068 4.571 4.640 -0.002 0.000 0.236 140 D C 0.294 176.593 176.300 -0.003 0.000 1.137 140 D CA 0.640 54.643 54.000 0.004 0.000 0.867 140 D CB 0.737 41.539 40.800 0.002 0.000 1.170 140 D HN 0.181 nan 8.370 nan 0.000 0.474 141 D N -0.846 119.552 120.400 -0.004 0.000 3.077 141 D HA -0.198 4.441 4.640 -0.002 0.000 0.217 141 D C 0.258 176.554 176.300 -0.006 0.000 1.162 141 D CA 1.155 55.151 54.000 -0.008 0.000 0.943 141 D CB -1.265 39.529 40.800 -0.011 0.000 1.122 141 D HN 0.552 nan 8.370 nan 0.000 0.413 142 A N 0.407 123.226 122.820 -0.002 0.000 2.304 142 A HA 0.366 4.685 4.320 -0.002 0.000 0.271 142 A C 0.226 177.814 177.584 0.006 0.000 1.091 142 A CA -0.127 51.907 52.037 -0.005 0.000 0.812 142 A CB 0.853 19.847 19.000 -0.010 0.000 1.056 142 A HN 0.019 nan 8.150 nan 0.000 0.489 143 D N 1.390 121.792 120.400 0.003 0.000 2.373 143 D HA 0.409 5.048 4.640 -0.002 0.000 0.227 143 D C 0.291 176.605 176.300 0.022 0.000 1.091 143 D CA -0.105 53.902 54.000 0.012 0.000 0.840 143 D CB 0.669 41.472 40.800 0.006 0.000 1.060 143 D HN 0.370 nan 8.370 nan 0.000 0.502 144 L N 2.867 124.119 121.223 0.048 0.000 2.640 144 L HA 0.272 4.611 4.340 -0.002 0.000 0.230 144 L C 1.133 178.052 176.870 0.081 0.000 1.123 144 L CA -0.326 54.556 54.840 0.069 0.000 0.900 144 L CB 0.074 42.209 42.059 0.128 0.000 1.146 144 L HN 0.099 nan 8.230 nan 0.000 0.484 145 R N 0.975 121.512 120.500 0.063 0.000 2.523 145 R HA 0.066 4.405 4.340 -0.002 0.000 0.281 145 R C 1.341 177.673 176.300 0.053 0.000 0.969 145 R CA 0.994 57.129 56.100 0.058 0.000 1.093 145 R CB -0.056 30.265 30.300 0.035 0.000 0.917 145 R HN 0.353 nan 8.270 nan 0.000 0.408 146 G N 1.209 110.047 108.800 0.062 0.000 2.184 146 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.264 146 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.264 146 G C 0.306 175.239 174.900 0.055 0.000 0.975 146 G CA 0.195 45.327 45.100 0.054 0.000 0.642 146 G HN 0.888 nan 8.290 nan 0.000 0.536 147 A N -0.278 122.579 122.820 0.061 0.000 2.332 147 A HA 0.680 4.999 4.320 -0.002 0.000 0.258 147 A C 0.635 178.249 177.584 0.051 0.000 1.087 147 A CA 1.020 53.081 52.037 0.040 0.000 0.802 147 A CB 0.476 19.486 19.000 0.017 0.000 1.042 147 A HN 0.713 nan 8.150 nan 0.000 0.489 148 T N 1.334 115.900 114.554 0.020 0.000 2.733 148 T HA 0.487 4.836 4.350 -0.002 0.000 0.294 148 T C -0.270 174.408 174.700 -0.036 0.000 0.956 148 T CA -0.032 62.079 62.100 0.018 0.000 0.987 148 T CB 0.254 69.129 68.868 0.011 0.000 0.920 148 T HN 1.345 nan 8.240 nan 0.000 0.470 149 V N 1.517 121.401 119.914 -0.051 0.000 2.841 149 V HA 0.645 4.764 4.120 -0.002 0.000 0.310 149 V C -0.944 175.039 176.094 -0.186 0.000 1.090 149 V CA -1.063 61.111 62.300 -0.210 0.000 0.930 149 V CB 2.292 33.804 31.823 -0.517 0.000 1.014 149 V HN 0.582 nan 8.190 nan 0.000 0.425 150 D N 4.764 125.035 120.400 -0.215 0.000 2.329 150 D HA 0.373 5.012 4.640 -0.002 0.000 0.246 150 D C -1.791 174.397 176.300 -0.188 0.000 1.111 150 D CA -1.512 52.406 54.000 -0.136 0.000 0.941 150 D CB 1.902 42.644 40.800 -0.096 0.000 1.169 150 D HN 0.430 nan 8.370 nan 0.000 0.441 151 P HA -0.161 nan 4.420 nan 0.000 0.216 151 P C 1.553 178.846 177.300 -0.013 0.000 1.150 151 P CA 0.570 63.730 63.100 0.102 0.000 0.843 151 P CB 0.293 32.036 31.700 0.071 0.000 0.787 152 V N -0.485 119.385 119.914 -0.074 0.000 2.490 152 V HA -0.208 3.911 4.120 -0.002 0.000 0.250 152 V C 2.095 178.128 176.094 -0.102 0.000 1.061 152 V CA 1.405 63.656 62.300 -0.082 0.000 1.064 152 V CB -1.013 30.768 31.823 -0.071 0.000 0.670 152 V HN 0.020 nan 8.190 nan 0.000 0.461 153 L N -1.215 119.883 121.223 -0.207 0.000 2.046 153 L HA -0.167 4.172 4.340 -0.002 0.000 0.208 153 L C 2.224 179.022 176.870 -0.120 0.000 1.077 153 L CA 2.223 56.914 54.840 -0.248 0.000 0.747 153 L CB -0.343 41.440 42.059 -0.460 0.000 0.896 153 L HN 0.457 nan 8.230 nan 0.000 0.432 154 W N 0.011 121.342 121.300 0.052 0.000 2.364 154 W HA -0.156 4.504 4.660 0.000 0.000 0.281 154 W C 2.324 178.862 176.519 0.033 0.000 1.219 154 W CA 0.342 57.766 57.345 0.132 0.000 1.220 154 W CB -0.039 29.451 29.460 0.049 0.000 1.127 154 W HN 0.063 nan 8.180 nan 0.000 0.556 155 R N -0.690 119.863 120.500 0.088 0.000 2.362 155 R HA 0.068 4.407 4.340 -0.002 0.000 0.227 155 R C 1.658 177.995 176.300 0.061 0.000 0.905 155 R CA 1.406 57.489 56.100 -0.027 0.000 1.067 155 R CB 0.028 30.211 30.300 -0.195 0.000 1.078 155 R HN 0.196 nan 8.270 nan 0.000 0.516 156 T N -3.620 110.974 114.554 0.067 0.000 2.964 156 T HA 0.328 4.677 4.350 -0.002 0.000 0.250 156 T C 0.794 175.529 174.700 0.058 0.000 0.982 156 T CA -0.110 62.017 62.100 0.046 0.000 0.959 156 T CB 0.401 69.269 68.868 0.000 0.000 1.141 156 T HN 0.069 nan 8.240 nan 0.000 0.494 157 A N 2.431 125.292 122.820 0.069 0.000 2.340 157 A HA 0.669 4.988 4.320 -0.002 0.000 0.268 157 A C 0.574 178.219 177.584 0.103 0.000 1.100 157 A CA -0.405 51.665 52.037 0.055 0.000 0.803 157 A CB 0.300 19.312 19.000 0.020 0.000 1.043 157 A HN 0.668 nan 8.150 nan 0.000 0.488 158 S N 0.828 116.569 115.700 0.069 0.000 2.537 158 S HA 0.562 5.031 4.470 -0.002 0.000 0.275 158 S C -0.094 174.554 174.600 0.081 0.000 1.272 158 S CA -0.525 57.724 58.200 0.082 0.000 1.050 158 S CB 0.603 63.834 63.200 0.052 0.000 0.961 158 S HN 0.558 nan 8.310 nan 0.000 0.496 159 L N 2.248 123.531 121.223 0.100 0.000 3.358 159 L HA 0.283 4.622 4.340 -0.002 0.000 0.301 159 L C -0.564 176.321 176.870 0.026 0.000 1.276 159 L CA -0.382 54.510 54.840 0.086 0.000 1.028 159 L CB 0.602 42.761 42.059 0.167 0.000 1.421 159 L HN 0.485 nan 8.230 nan 0.000 0.604 160 V N 1.473 121.397 119.914 0.017 0.000 2.599 160 V HA 0.190 4.309 4.120 -0.002 0.000 0.300 160 V C 1.596 177.680 176.094 -0.018 0.000 1.034 160 V CA 1.302 63.595 62.300 -0.011 0.000 1.115 160 V CB 0.458 32.279 31.823 -0.004 0.000 0.934 160 V HN 0.705 nan 8.190 nan 0.000 0.485 161 G N 3.619 112.398 108.800 -0.036 0.000 2.212 161 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.266 161 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.266 161 G C 0.529 175.413 174.900 -0.026 0.000 0.978 161 G CA 0.291 45.372 45.100 -0.032 0.000 0.632 161 G HN 1.652 nan 8.290 nan 0.000 0.537 162 A N 0.559 123.369 122.820 -0.017 0.000 2.540 162 A HA 0.538 4.857 4.320 -0.002 0.000 0.239 162 A C 0.894 178.475 177.584 -0.005 0.000 1.061 162 A CA 0.432 52.474 52.037 0.007 0.000 0.758 162 A CB 0.133 19.164 19.000 0.051 0.000 0.991 162 A HN 0.602 nan 8.150 nan 0.000 0.502 163 R N 1.309 121.813 120.500 0.007 0.000 2.254 163 R HA 0.484 4.823 4.340 -0.002 0.000 0.318 163 R C -0.371 175.944 176.300 0.024 0.000 1.031 163 R CA -0.411 55.689 56.100 0.000 0.000 0.905 163 R CB 0.790 31.090 30.300 0.000 0.000 1.050 163 R HN 0.628 nan 8.270 nan 0.000 0.456 164 V N -1.503 118.412 119.914 0.002 0.000 3.102 164 V HA 0.490 4.609 4.120 -0.002 0.000 0.312 164 V C -0.682 175.411 176.094 -0.002 0.000 1.135 164 V CA -1.353 60.961 62.300 0.024 0.000 1.022 164 V CB 2.138 33.952 31.823 -0.015 0.000 1.056 164 V HN 0.793 nan 8.190 nan 0.000 0.436 165 D N 0.665 121.076 120.400 0.019 0.000 2.437 165 D HA 0.513 5.152 4.640 -0.002 0.000 0.259 165 D C 1.078 177.369 176.300 -0.015 0.000 1.118 165 D CA -0.358 53.645 54.000 0.005 0.000 1.017 165 D CB 1.337 42.152 40.800 0.025 0.000 1.120 165 D HN 0.243 nan 8.370 nan 0.000 0.541 166 V N 0.516 120.420 119.914 -0.016 0.000 2.282 166 V HA -0.305 3.814 4.120 -0.002 0.000 0.249 166 V C 1.503 177.584 176.094 -0.023 0.000 1.057 166 V CA 2.469 64.754 62.300 -0.025 0.000 1.032 166 V CB -0.941 30.872 31.823 -0.016 0.000 0.645 166 V HN 0.572 nan 8.190 nan 0.000 0.447 167 D N -0.676 119.726 120.400 0.004 0.000 2.149 167 D HA -0.198 4.441 4.640 -0.002 0.000 0.198 167 D C 2.342 178.654 176.300 0.019 0.000 0.990 167 D CA 1.194 55.206 54.000 0.020 0.000 0.839 167 D CB -0.154 40.673 40.800 0.045 0.000 0.948 167 D HN 0.537 nan 8.370 nan 0.000 0.460 168 Q N -0.079 119.734 119.800 0.022 0.000 2.123 168 Q HA -0.003 4.336 4.340 -0.002 0.000 0.199 168 Q C 2.248 178.045 176.000 -0.338 0.000 0.966 168 Q CA 1.050 56.855 55.803 0.003 0.000 0.845 168 Q CB -0.035 28.800 28.738 0.162 0.000 0.907 168 Q HN 0.285 nan 8.270 nan 0.000 0.439 169 A N 0.385 123.060 122.820 -0.242 0.000 1.877 169 A HA -0.146 4.174 4.320 -0.002 0.000 0.216 169 A C 2.317 179.808 177.584 -0.156 0.000 1.186 169 A CA 1.313 53.198 52.037 -0.253 0.000 0.620 169 A CB -0.822 18.080 19.000 -0.163 0.000 0.822 169 A HN 0.205 nan 8.150 nan 0.000 0.443 170 V N -0.071 119.783 119.914 -0.099 0.000 2.332 170 V HA -0.291 3.828 4.120 -0.002 0.000 0.248 170 V C 3.060 179.116 176.094 -0.063 0.000 1.055 170 V CA 2.101 64.370 62.300 -0.052 0.000 1.038 170 V CB -1.183 30.626 31.823 -0.024 0.000 0.651 170 V HN 0.633 nan 8.190 nan 0.000 0.450 171 A N -0.768 121.994 122.820 -0.097 0.000 1.902 171 A HA -0.232 4.087 4.320 -0.002 0.000 0.217 171 A C 2.107 179.529 177.584 -0.269 0.000 1.181 171 A CA 1.950 53.943 52.037 -0.074 0.000 0.623 171 A CB -0.705 18.376 19.000 0.135 0.000 0.818 171 A HN 0.551 nan 8.150 nan 0.000 0.443 172 F N 1.052 120.504 119.950 -0.829 0.000 2.102 172 F HA -0.100 4.426 4.527 -0.002 0.000 0.298 172 F C 2.489 178.211 175.800 -0.129 0.000 1.105 172 F CA 1.362 58.900 58.000 -0.771 0.000 1.239 172 F CB -0.368 38.130 39.000 -0.836 0.000 0.991 172 F HN 0.250 nan 8.300 nan 0.000 0.474 173 A N 0.485 123.324 122.820 0.032 0.000 1.877 173 A HA -0.076 4.243 4.320 -0.002 0.000 0.216 173 A C 2.394 179.969 177.584 -0.015 0.000 1.186 173 A CA 1.812 53.868 52.037 0.033 0.000 0.620 173 A CB -1.611 17.416 19.000 0.045 0.000 0.822 173 A HN 0.520 nan 8.150 nan 0.000 0.443 174 A N -0.267 122.537 122.820 -0.027 0.000 1.972 174 A HA 0.196 4.515 4.320 -0.002 0.000 0.219 174 A C 2.397 179.955 177.584 -0.044 0.000 1.169 174 A CA 1.846 53.872 52.037 -0.018 0.000 0.635 174 A CB -0.856 18.145 19.000 0.002 0.000 0.810 174 A HN 1.088 nan 8.150 nan 0.000 0.446 175 A N -1.248 121.525 122.820 -0.079 0.000 2.067 175 A HA -0.102 4.217 4.320 -0.002 0.000 0.219 175 A C 1.661 179.026 177.584 -0.365 0.000 1.158 175 A CA 1.600 53.549 52.037 -0.146 0.000 0.661 175 A CB -0.692 18.277 19.000 -0.053 0.000 0.801 175 A HN 0.679 nan 8.150 nan 0.000 0.452 176 H N -2.052 116.892 119.070 -0.210 0.000 2.551 176 H HA 0.363 4.918 4.556 -0.002 0.000 0.271 176 H C 1.495 176.762 175.328 -0.102 0.000 0.984 176 H CA 0.700 56.635 56.048 -0.188 0.000 1.164 176 H CB 0.525 30.121 29.762 -0.277 0.000 1.437 176 H HN 0.559 nan 8.280 nan 0.000 0.550 177 G N -0.035 108.755 108.800 -0.017 0.000 2.201 177 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.212 177 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.212 177 G C -0.176 174.725 174.900 0.002 0.000 0.994 177 G CA -0.411 44.685 45.100 -0.007 0.000 0.644 177 G HN 0.084 nan 8.290 nan 0.000 0.508 178 L N 1.336 122.563 121.223 0.007 0.000 2.426 178 L HA 0.497 4.836 4.340 -0.002 0.000 0.271 178 L C 0.860 177.731 176.870 0.002 0.000 1.169 178 L CA -0.136 54.708 54.840 0.006 0.000 0.836 178 L CB 1.047 43.111 42.059 0.008 0.000 1.112 178 L HN 0.269 nan 8.230 nan 0.000 0.465 179 C N 4.620 123.921 119.300 0.002 0.000 2.264 179 C HA 0.484 4.943 4.460 -0.002 0.000 0.324 179 C C 0.120 175.111 174.990 0.002 0.000 1.267 179 C CA -1.008 58.011 59.018 0.002 0.000 1.618 179 C CB -0.067 27.674 27.740 0.001 0.000 2.278 179 C HN 0.466 nan 8.230 nan 0.000 0.499 180 L N 4.030 125.254 121.223 0.003 0.000 2.278 180 L HA 0.579 4.918 4.340 -0.002 0.000 0.287 180 L C 0.627 177.499 176.870 0.003 0.000 1.072 180 L CA 0.718 55.559 54.840 0.003 0.000 0.819 180 L CB 0.414 42.475 42.059 0.003 0.000 1.176 180 L HN 0.855 nan 8.230 nan 0.000 0.435 181 A N 2.418 125.239 122.820 0.002 0.000 2.435 181 A HA 1.023 5.342 4.320 -0.002 0.000 0.296 181 A C -0.152 177.433 177.584 0.002 0.000 1.147 181 A CA 0.004 52.042 52.037 0.002 0.000 0.775 181 A CB 1.810 20.811 19.000 0.002 0.000 1.340 181 A HN 0.722 nan 8.150 nan 0.000 0.427 182 G N 0.000 108.801 108.800 0.002 0.000 5.446 182 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 182 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 182 G CA 0.000 nan 45.100 nan 0.000 0.502 182 G HN 0.000 nan 8.290 nan 0.000 0.925