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 2bm7_1_A 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 AAAHGLCLA 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 0.000 176.057 176.000 0.096 0.000 1.003 3 Q CA 0.000 55.744 55.803 -0.098 0.000 1.022 3 Q CB 0.000 28.725 28.738 -0.022 0.000 1.108 4 W N 2.897 124.320 121.300 0.205 0.000 2.433 4 W HA 0.666 5.327 4.660 0.001 0.000 0.315 4 W C -0.187 176.435 176.519 0.172 0.000 1.087 4 W CA -0.686 56.800 57.345 0.235 0.000 1.205 4 W CB 1.423 31.131 29.460 0.413 0.000 1.288 4 W HN 0.247 nan 8.180 nan 0.000 0.504 5 V N 3.048 123.153 119.914 0.319 0.000 2.808 5 V HA 0.180 4.300 4.120 0.001 0.000 0.308 5 V C 0.031 176.171 176.094 0.076 0.000 1.099 5 V CA -1.151 61.255 62.300 0.176 0.000 0.920 5 V CB 2.061 33.966 31.823 0.136 0.000 1.014 5 V HN 0.626 nan 8.190 nan 0.000 0.425 6 D N 1.559 121.977 120.400 0.029 0.000 2.708 6 D HA -0.176 4.464 4.640 0.001 0.000 0.236 6 D C 0.031 176.270 176.300 -0.101 0.000 1.146 6 D CA 1.292 55.274 54.000 -0.031 0.000 0.662 6 D CB -0.447 40.344 40.800 -0.014 0.000 1.059 6 D HN 0.816 nan 8.370 nan 0.000 0.428 7 C N -1.346 117.849 119.300 -0.175 0.000 2.889 7 C HA 0.800 5.261 4.460 0.001 0.000 0.307 7 C C 0.126 174.782 174.990 -0.558 0.000 1.251 7 C CA -1.001 57.793 59.018 -0.372 0.000 1.593 7 C CB 2.245 29.715 27.740 -0.449 0.000 2.104 7 C HN 0.048 nan 8.230 nan 0.000 0.476 8 E N -0.047 119.743 120.200 -0.683 0.000 2.249 8 E HA 0.822 5.173 4.350 0.001 0.000 0.263 8 E C -1.522 174.544 176.600 -0.891 0.000 0.950 8 E CA -0.255 55.779 56.400 -0.610 0.000 0.827 8 E CB 1.352 30.853 29.700 -0.331 0.000 1.220 8 E HN 0.586 nan 8.360 nan 0.000 0.411 9 F N 0.129 119.937 119.950 -0.238 0.000 2.730 9 F HA 0.351 4.879 4.527 0.002 0.000 0.335 9 F C -0.767 174.999 175.800 -0.057 0.000 1.212 9 F CA -0.666 57.252 58.000 -0.137 0.000 1.016 9 F CB 2.071 41.060 39.000 -0.019 0.000 1.290 9 F HN 0.141 nan 8.300 nan 0.000 0.495 10 T N 1.135 115.737 114.554 0.081 0.000 2.812 10 T HA 0.546 4.897 4.350 0.001 0.000 0.282 10 T C 0.640 175.343 174.700 0.006 0.000 0.990 10 T CA -0.326 61.799 62.100 0.041 0.000 0.960 10 T CB 1.571 70.435 68.868 -0.007 0.000 0.948 10 T HN 1.051 nan 8.240 nan 0.000 0.438 11 G N 3.154 111.952 108.800 -0.002 0.000 2.179 11 G HA2 -0.277 3.684 3.960 0.001 0.000 0.257 11 G HA3 -0.277 3.684 3.960 0.001 0.000 0.257 11 G C 0.058 174.888 174.900 -0.118 0.000 1.010 11 G CA 0.411 45.480 45.100 -0.051 0.000 0.736 11 G HN 0.955 nan 8.290 nan 0.000 0.513 12 R N -0.492 119.901 120.500 -0.178 0.000 2.604 12 R HA 0.644 4.984 4.340 0.001 0.000 0.287 12 R C -0.976 175.013 176.300 -0.520 0.000 0.970 12 R CA -0.809 55.073 56.100 -0.363 0.000 0.946 12 R CB 1.421 31.425 30.300 -0.493 0.000 1.127 12 R HN 0.098 nan 8.270 nan 0.000 0.473 13 D N 2.313 122.430 120.400 -0.471 0.000 2.313 13 D HA 0.127 4.768 4.640 0.001 0.000 0.239 13 D C -0.705 175.321 176.300 -0.455 0.000 1.142 13 D CA -0.637 53.136 54.000 -0.379 0.000 0.847 13 D CB 0.448 41.117 40.800 -0.219 0.000 1.082 13 D HN 0.580 nan 8.370 nan 0.000 0.480 14 F N 1.883 121.658 119.950 -0.292 0.000 2.678 14 F HA 0.280 4.808 4.527 0.001 0.000 0.305 14 F C 1.239 176.978 175.800 -0.101 0.000 1.090 14 F CA -0.588 57.294 58.000 -0.197 0.000 1.272 14 F CB 0.042 38.881 39.000 -0.268 0.000 1.060 14 F HN 0.086 nan 8.300 nan 0.000 0.576 15 R N 2.101 122.621 120.500 0.033 0.000 2.489 15 R HA -0.185 4.156 4.340 0.001 0.000 0.287 15 R C 0.327 176.661 176.300 0.058 0.000 0.902 15 R CA 1.183 57.302 56.100 0.031 0.000 1.136 15 R CB -0.273 30.020 30.300 -0.011 0.000 0.872 15 R HN 0.408 nan 8.270 nan 0.000 0.421 16 D N 0.473 120.912 120.400 0.065 0.000 3.039 16 D HA -0.192 4.449 4.640 0.001 0.000 0.222 16 D C -0.323 176.025 176.300 0.080 0.000 1.179 16 D CA 1.435 55.472 54.000 0.062 0.000 0.880 16 D CB -0.430 40.394 40.800 0.040 0.000 1.115 16 D HN 0.650 nan 8.370 nan 0.000 0.416 17 E N 0.545 120.815 120.200 0.116 0.000 2.342 17 E HA 0.328 4.679 4.350 0.001 0.000 0.257 17 E C -0.065 176.603 176.600 0.114 0.000 1.150 17 E CA -0.461 56.016 56.400 0.129 0.000 0.926 17 E CB 0.684 30.504 29.700 0.200 0.000 1.074 17 E HN 0.003 nan 8.360 nan 0.000 0.449 18 D N 0.997 121.457 120.400 0.100 0.000 2.460 18 D HA 0.175 4.816 4.640 0.001 0.000 0.232 18 D C -0.541 175.799 176.300 0.067 0.000 1.079 18 D CA -0.241 53.806 54.000 0.078 0.000 0.864 18 D CB 0.344 41.181 40.800 0.063 0.000 1.048 18 D HN 0.252 nan 8.370 nan 0.000 0.523 19 L N 2.570 123.829 121.223 0.060 0.000 2.928 19 L HA 0.281 4.622 4.340 0.001 0.000 0.246 19 L C 0.462 177.336 176.870 0.007 0.000 1.239 19 L CA -0.457 54.394 54.840 0.018 0.000 1.035 19 L CB 0.047 42.117 42.059 0.019 0.000 1.360 19 L HN 0.285 nan 8.230 nan 0.000 0.529 20 S N 0.871 116.588 115.700 0.028 0.000 2.573 20 S HA 0.020 4.491 4.470 0.001 0.000 0.297 20 S C 1.078 175.685 174.600 0.012 0.000 1.280 20 S CA 0.132 58.354 58.200 0.036 0.000 1.061 20 S CB 0.208 63.436 63.200 0.047 0.000 0.812 20 S HN 0.534 nan 8.310 nan 0.000 0.500 21 R N -1.448 119.066 120.500 0.024 0.000 4.016 21 R HA -0.226 4.115 4.340 0.001 0.000 0.385 21 R C 0.006 176.354 176.300 0.079 0.000 1.158 21 R CA 0.480 56.604 56.100 0.041 0.000 1.117 21 R CB -1.930 28.383 30.300 0.021 0.000 1.635 21 R HN 0.509 nan 8.270 nan 0.000 0.560 22 L N 1.820 123.042 121.223 -0.003 0.000 2.514 22 L HA 0.084 4.425 4.340 0.001 0.000 0.280 22 L C -0.036 176.838 176.870 0.007 0.000 1.223 22 L CA 0.620 55.429 54.840 -0.051 0.000 0.864 22 L CB 0.318 42.294 42.059 -0.137 0.000 1.118 22 L HN 0.005 nan 8.230 nan 0.000 0.494 23 H N 2.119 121.046 119.070 -0.239 0.000 2.547 23 H HA 0.622 5.179 4.556 0.001 0.000 0.342 23 H C -0.344 174.947 175.328 -0.062 0.000 1.048 23 H CA -0.176 55.746 56.048 -0.209 0.000 1.204 23 H CB 1.532 31.214 29.762 -0.134 0.000 1.493 23 H HN 0.786 nan 8.280 nan 0.000 0.511 24 T N 0.320 114.937 114.554 0.105 0.000 2.893 24 T HA 0.636 4.987 4.350 0.001 0.000 0.291 24 T C -0.534 174.339 174.700 0.289 0.000 1.028 24 T CA -1.045 61.275 62.100 0.368 0.000 0.995 24 T CB 2.421 71.733 68.868 0.739 0.000 1.051 24 T HN 0.596 nan 8.240 nan 0.000 0.470 25 E N 1.047 121.404 120.200 0.261 0.000 2.263 25 E HA 0.414 4.765 4.350 0.001 0.000 0.268 25 E C -0.317 176.370 176.600 0.144 0.000 0.884 25 E CA -0.849 55.661 56.400 0.183 0.000 0.766 25 E CB 0.973 30.753 29.700 0.134 0.000 1.196 25 E HN 0.782 nan 8.360 nan 0.000 0.416 26 R N 0.923 121.495 120.500 0.119 0.000 3.516 26 R HA -0.223 4.117 4.340 0.001 0.000 0.271 26 R C -0.731 175.575 176.300 0.011 0.000 1.098 26 R CA 0.725 56.860 56.100 0.058 0.000 0.732 26 R CB -1.914 28.408 30.300 0.037 0.000 1.152 26 R HN 0.393 nan 8.270 nan 0.000 0.455 27 A N 0.731 123.573 122.820 0.037 0.000 2.328 27 A HA 0.577 4.897 4.320 0.001 0.000 0.284 27 A C 0.132 177.513 177.584 -0.338 0.000 1.160 27 A CA -0.258 51.703 52.037 -0.126 0.000 0.818 27 A CB 0.575 19.620 19.000 0.075 0.000 1.087 27 A HN 0.188 nan 8.150 nan 0.000 0.504 28 M N 2.731 122.056 119.600 -0.459 0.000 2.114 28 M HA 0.482 4.963 4.480 0.001 0.000 0.332 28 M C -1.513 174.538 176.300 -0.416 0.000 1.014 28 M CA 0.042 55.133 55.300 -0.347 0.000 0.956 28 M CB 0.559 33.045 32.600 -0.190 0.000 1.551 28 M HN 0.498 nan 8.290 nan 0.000 0.427 29 F N 1.305 121.244 119.950 -0.018 0.000 2.347 29 F HA 0.530 5.058 4.527 0.002 0.000 0.366 29 F C 0.311 176.194 175.800 0.139 0.000 1.107 29 F CA -0.552 57.538 58.000 0.152 0.000 1.058 29 F CB 1.283 40.434 39.000 0.251 0.000 1.236 29 F HN 0.357 nan 8.300 nan 0.000 0.456 30 S N 2.103 117.948 115.700 0.242 0.000 2.449 30 S HA 0.371 4.842 4.470 0.001 0.000 0.310 30 S C -0.119 174.563 174.600 0.136 0.000 1.096 30 S CA -0.662 57.637 58.200 0.166 0.000 1.095 30 S CB 0.909 64.159 63.200 0.084 0.000 1.007 30 S HN 0.689 nan 8.310 nan 0.000 0.474 31 E N 0.571 120.845 120.200 0.123 0.000 2.320 31 E HA -0.187 4.164 4.350 0.001 0.000 0.234 31 E C -0.801 175.809 176.600 0.017 0.000 1.183 31 E CA 0.367 56.801 56.400 0.057 0.000 0.713 31 E CB -1.743 27.971 29.700 0.024 0.000 1.226 31 E HN 0.540 nan 8.360 nan 0.000 0.382 32 C N 0.429 119.751 119.300 0.037 0.000 2.366 32 C HA 0.458 4.919 4.460 0.001 0.000 0.345 32 C C 0.349 175.169 174.990 -0.283 0.000 1.209 32 C CA -0.832 58.114 59.018 -0.121 0.000 2.050 32 C CB 1.141 28.860 27.740 -0.035 0.000 2.359 32 C HN 0.404 nan 8.230 nan 0.000 0.527 33 D N 0.629 120.822 120.400 -0.344 0.000 2.373 33 D HA 0.374 5.015 4.640 0.001 0.000 0.227 33 D C -0.491 175.599 176.300 -0.350 0.000 1.091 33 D CA -0.362 53.459 54.000 -0.298 0.000 0.840 33 D CB 0.266 40.958 40.800 -0.179 0.000 1.060 33 D HN 0.412 nan 8.370 nan 0.000 0.502 34 F N 1.473 121.240 119.950 -0.304 0.000 2.730 34 F HA 0.235 4.763 4.527 0.001 0.000 0.295 34 F C 1.006 176.712 175.800 -0.157 0.000 1.143 34 F CA -0.412 57.435 58.000 -0.254 0.000 1.367 34 F CB 0.224 38.879 39.000 -0.576 0.000 0.970 34 F HN 0.108 nan 8.300 nan 0.000 0.514 35 S N 0.315 116.017 115.700 0.004 0.000 2.531 35 S HA 0.396 4.867 4.470 0.001 0.000 0.279 35 S C 1.222 175.851 174.600 0.048 0.000 1.305 35 S CA 0.485 58.701 58.200 0.026 0.000 1.058 35 S CB 0.734 63.929 63.200 -0.008 0.000 0.899 35 S HN 0.776 nan 8.310 nan 0.000 0.493 36 G N 2.074 110.907 108.800 0.055 0.000 2.179 36 G HA2 -0.254 3.707 3.960 0.001 0.000 0.260 36 G HA3 -0.254 3.707 3.960 0.001 0.000 0.260 36 G C 0.225 175.162 174.900 0.061 0.000 0.977 36 G CA 0.094 45.221 45.100 0.045 0.000 0.641 36 G HN 0.691 nan 8.290 nan 0.000 0.533 37 V N 1.220 121.193 119.914 0.099 0.000 2.715 37 V HA 0.380 4.501 4.120 0.001 0.000 0.299 37 V C 0.691 176.834 176.094 0.081 0.000 1.054 37 V CA 0.096 62.468 62.300 0.120 0.000 1.077 37 V CB 1.592 33.537 31.823 0.204 0.000 0.972 37 V HN 0.475 nan 8.190 nan 0.000 0.484 38 N N 4.351 123.094 118.700 0.072 0.000 2.485 38 N HA 0.295 5.036 4.740 0.001 0.000 0.243 38 N C -0.323 175.226 175.510 0.064 0.000 0.987 38 N CA -0.166 52.915 53.050 0.052 0.000 0.940 38 N CB 0.775 39.299 38.487 0.062 0.000 1.122 38 N HN 0.626 nan 8.380 nan 0.000 0.509 39 L N 2.039 123.296 121.223 0.056 0.000 2.872 39 L HA 0.461 4.802 4.340 0.001 0.000 0.245 39 L C 0.748 177.678 176.870 0.099 0.000 1.211 39 L CA -0.461 54.419 54.840 0.067 0.000 1.013 39 L CB -0.044 42.048 42.059 0.055 0.000 1.326 39 L HN 0.537 nan 8.230 nan 0.000 0.525 40 A N 0.335 123.247 122.820 0.152 0.000 2.555 40 A HA 0.082 4.403 4.320 0.001 0.000 0.233 40 A C 1.156 178.847 177.584 0.178 0.000 1.060 40 A CA 0.232 52.445 52.037 0.293 0.000 0.759 40 A CB 0.100 19.358 19.000 0.430 0.000 0.995 40 A HN 0.594 nan 8.150 nan 0.000 0.506 41 E N -0.672 119.638 120.200 0.184 0.000 3.680 41 E HA -0.238 4.113 4.350 0.001 0.000 0.309 41 E C 0.547 177.127 176.600 -0.034 0.000 0.793 41 E CA 1.278 57.721 56.400 0.072 0.000 1.083 41 E CB -2.855 26.872 29.700 0.045 0.000 1.548 41 E HN 1.180 nan 8.360 nan 0.000 0.456 42 S N 0.450 116.116 115.700 -0.057 0.000 2.573 42 S HA 0.255 4.726 4.470 0.001 0.000 0.277 42 S C 0.302 174.616 174.600 -0.477 0.000 1.346 42 S CA -0.089 57.976 58.200 -0.225 0.000 1.034 42 S CB 1.613 64.766 63.200 -0.079 0.000 0.879 42 S HN 0.211 nan 8.310 nan 0.000 0.528 43 Q N 1.488 120.792 119.800 -0.827 0.000 2.321 43 Q HA 0.388 4.729 4.340 0.001 0.000 0.270 43 Q C -1.110 174.305 176.000 -0.974 0.000 1.032 43 Q CA -0.545 54.750 55.803 -0.847 0.000 0.784 43 Q CB 1.756 29.923 28.738 -0.952 0.000 1.264 43 Q HN 0.813 nan 8.270 nan 0.000 0.448 44 H N 1.357 120.233 119.070 -0.324 0.000 2.717 44 H HA 0.500 5.057 4.556 0.001 0.000 0.366 44 H C -0.954 174.387 175.328 0.022 0.000 1.132 44 H CA -0.698 55.310 56.048 -0.068 0.000 1.180 44 H CB 2.554 32.346 29.762 0.049 0.000 1.678 44 H HN 0.408 nan 8.280 nan 0.000 0.537 45 R N 0.472 121.089 120.500 0.195 0.000 2.500 45 R HA 0.384 4.724 4.340 0.001 0.000 0.299 45 R C 0.285 176.685 176.300 0.166 0.000 1.038 45 R CA 0.318 56.507 56.100 0.147 0.000 0.903 45 R CB 0.706 31.058 30.300 0.086 0.000 1.177 45 R HN 1.007 nan 8.270 nan 0.000 0.455 46 G N 1.971 110.869 108.800 0.163 0.000 2.221 46 G HA2 -0.266 3.695 3.960 0.001 0.000 0.265 46 G HA3 -0.266 3.695 3.960 0.001 0.000 0.265 46 G C -0.397 174.590 174.900 0.145 0.000 1.041 46 G CA 0.614 45.793 45.100 0.131 0.000 0.807 46 G HN 0.558 nan 8.290 nan 0.000 0.502 47 S N -0.760 115.075 115.700 0.224 0.000 2.681 47 S HA 0.892 5.363 4.470 0.001 0.000 0.299 47 S C 0.346 175.028 174.600 0.137 0.000 1.113 47 S CA 0.093 58.401 58.200 0.179 0.000 1.013 47 S CB 1.980 65.359 63.200 0.298 0.000 1.076 47 S HN 1.610 nan 8.310 nan 0.000 0.534 48 A N 1.269 124.070 122.820 -0.033 0.000 2.343 48 A HA 0.788 5.109 4.320 0.001 0.000 0.316 48 A C -1.374 176.151 177.584 -0.098 0.000 1.104 48 A CA -0.572 51.476 52.037 0.018 0.000 0.768 48 A CB 0.309 19.325 19.000 0.027 0.000 1.213 48 A HN 0.685 nan 8.150 nan 0.000 0.456 49 F N 1.720 121.822 119.950 0.255 0.000 2.453 49 F HA 0.406 4.934 4.527 0.001 0.000 0.358 49 F C 0.652 176.595 175.800 0.238 0.000 1.129 49 F CA -0.250 57.954 58.000 0.339 0.000 1.200 49 F CB 1.206 40.374 39.000 0.281 0.000 1.431 49 F HN 0.614 nan 8.300 nan 0.000 0.503 50 R N 2.135 122.814 120.500 0.298 0.000 2.210 50 R HA 0.264 4.604 4.340 0.001 0.000 0.338 50 R C 0.111 176.526 176.300 0.191 0.000 1.062 50 R CA -0.052 56.168 56.100 0.200 0.000 0.902 50 R CB -0.057 30.319 30.300 0.127 0.000 1.050 50 R HN 0.694 nan 8.270 nan 0.000 0.461 51 N N 1.560 120.360 118.700 0.167 0.000 2.725 51 N HA -0.229 4.511 4.740 0.001 0.000 0.251 51 N C -1.086 174.497 175.510 0.122 0.000 1.031 51 N CA 0.633 53.757 53.050 0.123 0.000 0.720 51 N CB -1.256 37.281 38.487 0.083 0.000 0.930 51 N HN 0.405 nan 8.380 nan 0.000 0.543 52 C N -0.078 119.333 119.300 0.184 0.000 2.398 52 C HA 0.483 4.943 4.460 0.001 0.000 0.364 52 C C 1.205 176.167 174.990 -0.046 0.000 1.219 52 C CA -0.387 58.694 59.018 0.105 0.000 2.312 52 C CB 1.236 29.134 27.740 0.263 0.000 2.428 52 C HN 0.354 nan 8.230 nan 0.000 0.564 53 T N 2.459 116.902 114.554 -0.185 0.000 2.767 53 T HA 0.418 4.768 4.350 0.001 0.000 0.288 53 T C -0.637 173.848 174.700 -0.358 0.000 0.963 53 T CA 0.219 62.210 62.100 -0.180 0.000 1.019 53 T CB 0.007 68.804 68.868 -0.118 0.000 0.923 53 T HN 0.437 nan 8.240 nan 0.000 0.468 54 F N 2.394 122.226 119.950 -0.198 0.000 2.531 54 F HA 0.282 4.810 4.527 0.001 0.000 0.333 54 F C 0.730 176.482 175.800 -0.080 0.000 1.292 54 F CA -0.831 57.062 58.000 -0.177 0.000 1.184 54 F CB 0.646 39.329 39.000 -0.528 0.000 1.426 54 F HN 0.472 nan 8.300 nan 0.000 0.559 55 E N 1.783 122.026 120.200 0.072 0.000 2.167 55 E HA 0.398 4.749 4.350 0.001 0.000 0.284 55 E C -0.063 176.576 176.600 0.065 0.000 1.016 55 E CA -0.775 55.662 56.400 0.061 0.000 0.817 55 E CB 0.716 30.430 29.700 0.023 0.000 1.080 55 E HN 0.347 nan 8.360 nan 0.000 0.397 56 R N 1.371 121.908 120.500 0.062 0.000 3.059 56 R HA -0.133 4.208 4.340 0.001 0.000 0.251 56 R C -0.776 175.544 176.300 0.034 0.000 0.886 56 R CA 0.458 56.575 56.100 0.029 0.000 0.634 56 R CB -1.798 28.508 30.300 0.010 0.000 1.282 56 R HN 0.436 nan 8.270 nan 0.000 0.487 57 T N -0.139 114.453 114.554 0.063 0.000 2.912 57 T HA 0.404 4.754 4.350 0.001 0.000 0.288 57 T C 0.188 174.858 174.700 -0.050 0.000 1.030 57 T CA -0.626 61.517 62.100 0.072 0.000 1.020 57 T CB 2.118 71.132 68.868 0.244 0.000 1.056 57 T HN 0.085 nan 8.240 nan 0.000 0.480 58 T N 2.927 117.416 114.554 -0.108 0.000 2.770 58 T HA 0.404 4.755 4.350 0.001 0.000 0.297 58 T C 0.674 175.263 174.700 -0.185 0.000 0.997 58 T CA -0.434 61.477 62.100 -0.316 0.000 0.949 58 T CB 0.057 68.663 68.868 -0.436 0.000 0.941 58 T HN 0.395 nan 8.240 nan 0.000 0.457 59 L N 2.251 123.372 121.223 -0.169 0.000 2.959 59 L HA 0.325 4.666 4.340 0.001 0.000 0.259 59 L C 0.167 177.116 176.870 0.130 0.000 1.185 59 L CA -0.743 54.105 54.840 0.012 0.000 0.998 59 L CB 0.170 42.240 42.059 0.019 0.000 1.337 59 L HN 0.643 nan 8.230 nan 0.000 0.555 60 W N -0.846 120.450 121.300 -0.008 0.000 2.158 60 W HA 0.285 4.946 4.660 0.001 0.000 0.339 60 W C 0.683 177.181 176.519 -0.036 0.000 1.294 60 W CA -1.019 56.268 57.345 -0.097 0.000 1.231 60 W CB -0.631 28.732 29.460 -0.162 0.000 1.143 60 W HN 0.251 nan 8.180 nan 0.000 0.571 61 H N -0.731 118.463 119.070 0.206 0.000 3.022 61 H HA -0.184 4.373 4.556 0.001 0.000 0.258 61 H C 0.443 175.794 175.328 0.037 0.000 1.212 61 H CA 1.063 57.144 56.048 0.055 0.000 1.126 61 H CB -1.623 28.123 29.762 -0.026 0.000 1.267 61 H HN 0.433 nan 8.280 nan 0.000 0.345 62 S N -0.338 115.429 115.700 0.112 0.000 2.652 62 S HA 0.594 5.065 4.470 0.001 0.000 0.267 62 S C 0.710 175.268 174.600 -0.069 0.000 1.201 62 S CA -0.032 58.160 58.200 -0.013 0.000 0.996 62 S CB 1.454 64.650 63.200 -0.007 0.000 1.054 62 S HN 0.336 nan 8.310 nan 0.000 0.561 63 T N 1.741 116.145 114.554 -0.250 0.000 3.355 63 T HA 0.390 4.741 4.350 0.001 0.000 0.324 63 T C -1.533 172.993 174.700 -0.290 0.000 0.932 63 T CA -0.296 61.701 62.100 -0.172 0.000 1.032 63 T CB 0.022 68.805 68.868 -0.143 0.000 1.027 63 T HN 0.321 nan 8.240 nan 0.000 0.456 64 F N 2.216 122.204 119.950 0.063 0.000 2.426 64 F HA 0.722 5.250 4.527 0.001 0.000 0.348 64 F C 0.463 176.299 175.800 0.061 0.000 1.124 64 F CA -0.801 57.251 58.000 0.086 0.000 1.008 64 F CB 1.534 40.535 39.000 0.003 0.000 1.139 64 F HN 0.638 nan 8.300 nan 0.000 0.452 65 A N 2.881 125.828 122.820 0.212 0.000 2.311 65 A HA 0.638 4.959 4.320 0.001 0.000 0.306 65 A C -0.534 177.133 177.584 0.138 0.000 1.189 65 A CA -0.771 51.348 52.037 0.138 0.000 0.791 65 A CB 0.720 19.770 19.000 0.083 0.000 1.172 65 A HN 0.776 nan 8.150 nan 0.000 0.481 66 Q N -0.458 119.407 119.800 0.108 0.000 2.454 66 Q HA -0.172 4.168 4.340 0.001 0.000 0.341 66 Q C -0.485 175.583 176.000 0.114 0.000 1.437 66 Q CA 1.067 56.921 55.803 0.085 0.000 0.935 66 Q CB -2.310 26.471 28.738 0.073 0.000 1.164 66 Q HN 0.755 nan 8.270 nan 0.000 0.373 67 C N -0.350 119.021 119.300 0.119 0.000 2.779 67 C HA 0.854 5.315 4.460 0.001 0.000 0.314 67 C C 0.568 175.575 174.990 0.028 0.000 1.231 67 C CA -0.497 58.620 59.018 0.165 0.000 1.652 67 C CB 2.452 30.404 27.740 0.355 0.000 2.198 67 C HN 0.609 nan 8.230 nan 0.000 0.483 68 S N 1.147 116.890 115.700 0.071 0.000 2.501 68 S HA 0.674 5.145 4.470 0.001 0.000 0.301 68 S C -0.100 174.499 174.600 -0.001 0.000 1.096 68 S CA -0.425 57.761 58.200 -0.023 0.000 1.063 68 S CB 0.675 63.892 63.200 0.028 0.000 1.042 68 S HN 0.676 nan 8.310 nan 0.000 0.494 69 M N 4.052 123.544 119.600 -0.180 0.000 2.705 69 M HA 0.272 4.753 4.480 0.001 0.000 0.387 69 M C -0.546 175.783 176.300 0.049 0.000 1.204 69 M CA -0.500 54.748 55.300 -0.086 0.000 0.905 69 M CB -0.237 32.133 32.600 -0.384 0.000 1.394 69 M HN 0.577 nan 8.290 nan 0.000 0.515 70 L N 2.481 123.731 121.223 0.045 0.000 2.737 70 L HA 0.176 4.517 4.340 0.001 0.000 0.279 70 L C 1.340 178.277 176.870 0.110 0.000 1.200 70 L CA 1.871 56.753 54.840 0.071 0.000 0.952 70 L CB -0.467 41.628 42.059 0.060 0.000 1.240 70 L HN 0.845 nan 8.230 nan 0.000 0.486 71 G N 2.697 111.566 108.800 0.115 0.000 2.196 71 G HA2 -0.339 3.622 3.960 0.001 0.000 0.268 71 G HA3 -0.339 3.622 3.960 0.001 0.000 0.268 71 G C 0.749 175.725 174.900 0.126 0.000 0.975 71 G CA 0.588 45.755 45.100 0.113 0.000 0.648 71 G HN 0.842 nan 8.290 nan 0.000 0.538 72 S N -0.758 115.040 115.700 0.163 0.000 2.573 72 S HA 0.416 4.887 4.470 0.001 0.000 0.277 72 S C 0.500 175.113 174.600 0.023 0.000 1.346 72 S CA 0.201 58.473 58.200 0.120 0.000 1.034 72 S CB 1.651 64.957 63.200 0.176 0.000 0.879 72 S HN 0.779 nan 8.310 nan 0.000 0.528 73 V N 3.928 123.790 119.914 -0.087 0.000 2.378 73 V HA 0.420 4.541 4.120 0.001 0.000 0.288 73 V C -0.920 175.057 176.094 -0.195 0.000 1.016 73 V CA -0.539 61.724 62.300 -0.063 0.000 0.840 73 V CB 0.425 32.249 31.823 0.001 0.000 0.994 73 V HN 0.692 nan 8.190 nan 0.000 0.431 74 F N 3.932 123.941 119.950 0.099 0.000 2.404 74 F HA 0.670 5.198 4.527 0.001 0.000 0.354 74 F C 0.059 175.876 175.800 0.028 0.000 1.122 74 F CA -0.776 57.259 58.000 0.060 0.000 1.080 74 F CB 1.869 40.832 39.000 -0.061 0.000 1.131 74 F HN 0.228 nan 8.300 nan 0.000 0.471 75 V N 2.521 122.537 119.914 0.169 0.000 2.443 75 V HA 0.673 4.794 4.120 0.001 0.000 0.293 75 V C 0.088 176.226 176.094 0.073 0.000 1.021 75 V CA -1.569 60.788 62.300 0.095 0.000 0.848 75 V CB 1.052 32.910 31.823 0.058 0.000 0.998 75 V HN 0.977 nan 8.190 nan 0.000 0.424 76 A N 2.741 125.588 122.820 0.044 0.000 2.203 76 A HA -0.192 4.128 4.320 0.001 0.000 0.279 76 A C 0.260 177.849 177.584 0.008 0.000 1.396 76 A CA 0.796 52.842 52.037 0.015 0.000 0.747 76 A CB -1.714 17.290 19.000 0.008 0.000 1.151 76 A HN 0.929 nan 8.150 nan 0.000 0.345 77 C N 0.514 119.819 119.300 0.009 0.000 2.470 77 C HA 0.733 5.193 4.460 0.001 0.000 0.341 77 C C 0.968 175.893 174.990 -0.108 0.000 1.190 77 C CA -0.772 58.236 59.018 -0.016 0.000 1.904 77 C CB 1.640 29.430 27.740 0.083 0.000 2.354 77 C HN 0.774 nan 8.230 nan 0.000 0.509 78 R N 2.339 122.716 120.500 -0.205 0.000 2.230 78 R HA 0.368 4.709 4.340 0.001 0.000 0.337 78 R C -0.382 175.807 176.300 -0.186 0.000 1.063 78 R CA -0.347 55.581 56.100 -0.287 0.000 0.935 78 R CB 0.267 30.121 30.300 -0.743 0.000 1.121 78 R HN 0.434 nan 8.270 nan 0.000 0.486 79 L N 3.282 124.438 121.223 -0.111 0.000 2.857 79 L HA 0.235 4.576 4.340 0.001 0.000 0.249 79 L C 0.237 177.083 176.870 -0.041 0.000 1.172 79 L CA 0.474 55.247 54.840 -0.112 0.000 0.980 79 L CB -0.924 40.996 42.059 -0.233 0.000 1.299 79 L HN 0.541 nan 8.230 nan 0.000 0.535 80 R N -0.285 120.244 120.500 0.049 0.000 2.626 80 R HA 0.648 4.989 4.340 0.001 0.000 0.274 80 R C -2.972 173.339 176.300 0.018 0.000 1.031 80 R CA -1.376 54.735 56.100 0.019 0.000 0.898 80 R CB 1.273 31.564 30.300 -0.014 0.000 1.222 80 R HN -0.232 nan 8.270 nan 0.000 0.455 81 P HA 0.236 nan 4.420 nan 0.000 0.273 81 P C -1.057 176.167 177.300 -0.127 0.000 1.250 81 P CA -0.429 62.573 63.100 -0.163 0.000 0.793 81 P CB 0.835 32.416 31.700 -0.198 0.000 1.011 82 L N -0.230 120.957 121.223 -0.059 0.000 2.612 82 L HA 0.390 4.731 4.340 0.001 0.000 0.256 82 L C -1.052 175.832 176.870 0.024 0.000 0.949 82 L CA -0.056 54.784 54.840 -0.000 0.000 0.867 82 L CB 1.968 44.031 42.059 0.006 0.000 1.417 82 L HN 0.329 nan 8.230 nan 0.000 0.414 83 T N 5.000 119.592 114.554 0.062 0.000 2.821 83 T HA 0.610 4.961 4.350 0.001 0.000 0.307 83 T C -0.834 173.935 174.700 0.116 0.000 1.034 83 T CA -0.277 61.861 62.100 0.064 0.000 0.953 83 T CB 0.438 69.330 68.868 0.041 0.000 0.968 83 T HN 0.212 nan 8.240 nan 0.000 0.462 84 L N 3.552 124.838 121.223 0.106 0.000 2.282 84 L HA 0.556 4.897 4.340 0.001 0.000 0.288 84 L C 0.084 177.014 176.870 0.100 0.000 1.033 84 L CA -0.578 54.344 54.840 0.138 0.000 0.807 84 L CB 1.242 43.384 42.059 0.139 0.000 1.209 84 L HN 0.566 nan 8.230 nan 0.000 0.423 85 D N 2.647 123.110 120.400 0.106 0.000 2.375 85 D HA 0.279 4.920 4.640 0.001 0.000 0.259 85 D C -0.757 175.587 176.300 0.074 0.000 1.235 85 D CA -0.199 53.846 54.000 0.076 0.000 0.924 85 D CB 0.355 41.193 40.800 0.065 0.000 1.143 85 D HN 0.513 nan 8.370 nan 0.000 0.529 86 D N 2.339 122.776 120.400 0.062 0.000 3.437 86 D HA -0.159 4.482 4.640 0.001 0.000 0.243 86 D C -1.531 174.788 176.300 0.031 0.000 1.104 86 D CA 0.538 54.566 54.000 0.048 0.000 1.009 86 D CB -0.753 40.072 40.800 0.043 0.000 0.937 86 D HN 0.098 nan 8.370 nan 0.000 0.417 87 V N 2.653 122.570 119.914 0.006 0.000 2.555 87 V HA 0.430 4.551 4.120 0.001 0.000 0.302 87 V C 0.272 176.230 176.094 -0.227 0.000 1.038 87 V CA -0.735 61.482 62.300 -0.138 0.000 0.887 87 V CB 1.891 33.588 31.823 -0.211 0.000 0.991 87 V HN 0.419 nan 8.190 nan 0.000 0.434 88 D N 3.119 123.344 120.400 -0.291 0.000 2.359 88 D HA 0.307 4.948 4.640 0.001 0.000 0.230 88 D C -0.139 175.944 176.300 -0.363 0.000 1.118 88 D CA -0.244 53.632 54.000 -0.207 0.000 0.844 88 D CB 0.841 41.586 40.800 -0.091 0.000 1.059 88 D HN 0.354 nan 8.370 nan 0.000 0.493 89 F N 1.724 121.663 119.950 -0.019 0.000 2.713 89 F HA 0.140 4.667 4.527 0.001 0.000 0.294 89 F C 1.209 177.013 175.800 0.007 0.000 1.152 89 F CA -0.279 57.710 58.000 -0.019 0.000 1.385 89 F CB -0.019 38.944 39.000 -0.063 0.000 0.981 89 F HN 0.122 nan 8.300 nan 0.000 0.514 90 T N 2.187 116.798 114.554 0.096 0.000 2.933 90 T HA 0.017 4.368 4.350 0.001 0.000 0.306 90 T C 1.165 175.923 174.700 0.097 0.000 1.045 90 T CA 0.386 62.536 62.100 0.082 0.000 1.143 90 T CB 0.178 69.075 68.868 0.047 0.000 1.003 90 T HN 0.370 nan 8.240 nan 0.000 0.540 91 L N -0.487 120.789 121.223 0.087 0.000 4.312 91 L HA -0.282 4.059 4.340 0.001 0.000 0.427 91 L C 1.044 177.984 176.870 0.117 0.000 1.149 91 L CA 0.451 55.342 54.840 0.084 0.000 0.978 91 L CB -2.097 40.002 42.059 0.066 0.000 1.963 91 L HN 0.796 nan 8.230 nan 0.000 0.970 92 A N -0.225 122.699 122.820 0.173 0.000 2.332 92 A HA 0.632 4.953 4.320 0.001 0.000 0.258 92 A C 0.202 177.895 177.584 0.181 0.000 1.087 92 A CA -0.127 52.053 52.037 0.239 0.000 0.802 92 A CB 0.851 20.114 19.000 0.439 0.000 1.042 92 A HN 0.045 nan 8.150 nan 0.000 0.489 93 V N 2.593 122.629 119.914 0.204 0.000 2.311 93 V HA 0.234 4.355 4.120 0.001 0.000 0.275 93 V C 0.289 176.493 176.094 0.185 0.000 1.022 93 V CA 0.084 62.469 62.300 0.142 0.000 0.830 93 V CB 0.657 32.540 31.823 0.101 0.000 1.012 93 V HN 0.766 nan 8.190 nan 0.000 0.452 94 L N 4.069 125.336 121.223 0.074 0.000 2.910 94 L HA 0.384 4.724 4.340 0.001 0.000 0.252 94 L C 1.552 178.411 176.870 -0.019 0.000 1.195 94 L CA -0.178 54.662 54.840 -0.001 0.000 1.003 94 L CB 0.357 42.309 42.059 -0.177 0.000 1.328 94 L HN 0.770 nan 8.230 nan 0.000 0.540 95 G N -0.257 108.549 108.800 0.011 0.000 2.224 95 G HA2 0.238 4.199 3.960 0.001 0.000 0.239 95 G HA3 0.238 4.199 3.960 0.001 0.000 0.239 95 G C 1.207 176.105 174.900 -0.003 0.000 1.240 95 G CA 0.464 45.563 45.100 -0.001 0.000 0.896 95 G HN 0.495 nan 8.290 nan 0.000 0.496 96 G N 1.713 110.503 108.800 -0.017 0.000 2.186 96 G HA2 -0.316 3.645 3.960 0.001 0.000 0.266 96 G HA3 -0.316 3.645 3.960 0.001 0.000 0.266 96 G C 0.560 175.446 174.900 -0.024 0.000 0.982 96 G CA 0.528 45.618 45.100 -0.016 0.000 0.670 96 G HN 0.807 nan 8.290 nan 0.000 0.533 97 N N 0.281 118.956 118.700 -0.041 0.000 2.463 97 N HA 0.392 5.133 4.740 0.001 0.000 0.270 97 N C -0.896 174.568 175.510 -0.076 0.000 1.205 97 N CA -0.157 52.856 53.050 -0.060 0.000 0.974 97 N CB 0.950 39.380 38.487 -0.095 0.000 1.197 97 N HN 0.234 nan 8.380 nan 0.000 0.504 98 D N 0.957 121.311 120.400 -0.076 0.000 2.373 98 D HA 0.277 4.918 4.640 0.001 0.000 0.227 98 D C -0.501 175.741 176.300 -0.097 0.000 1.091 98 D CA -0.361 53.598 54.000 -0.069 0.000 0.840 98 D CB 0.490 41.267 40.800 -0.038 0.000 1.060 98 D HN 0.226 nan 8.370 nan 0.000 0.502 99 L N 3.175 124.330 121.223 -0.112 0.000 3.168 99 L HA 0.330 4.670 4.340 0.001 0.000 0.277 99 L C 0.762 177.572 176.870 -0.099 0.000 1.245 99 L CA -0.362 54.395 54.840 -0.137 0.000 1.035 99 L CB -0.085 41.852 42.059 -0.204 0.000 1.399 99 L HN 0.272 nan 8.230 nan 0.000 0.580 100 R N 0.557 121.015 120.500 -0.069 0.000 2.502 100 R HA 0.292 4.633 4.340 0.001 0.000 0.292 100 R C 1.355 177.627 176.300 -0.046 0.000 0.998 100 R CA 1.029 57.099 56.100 -0.050 0.000 1.056 100 R CB 0.045 30.325 30.300 -0.034 0.000 0.939 100 R HN 0.429 nan 8.270 nan 0.000 0.411 101 G N 2.532 111.306 108.800 -0.043 0.000 2.205 101 G HA2 -0.292 3.668 3.960 0.001 0.000 0.261 101 G HA3 -0.292 3.668 3.960 0.001 0.000 0.261 101 G C 0.273 175.148 174.900 -0.041 0.000 0.980 101 G CA -0.325 44.753 45.100 -0.036 0.000 0.632 101 G HN 0.473 nan 8.290 nan 0.000 0.533 102 L N 1.248 122.436 121.223 -0.058 0.000 2.455 102 L HA 0.204 4.545 4.340 0.001 0.000 0.272 102 L C 0.684 177.526 176.870 -0.047 0.000 1.174 102 L CA -0.500 54.303 54.840 -0.060 0.000 0.869 102 L CB 0.500 42.501 42.059 -0.097 0.000 1.130 102 L HN 0.222 nan 8.230 nan 0.000 0.474 103 N N 4.494 123.177 118.700 -0.027 0.000 2.411 103 N HA 0.170 4.911 4.740 0.001 0.000 0.259 103 N C -0.243 175.262 175.510 -0.008 0.000 1.103 103 N CA -0.006 53.036 53.050 -0.014 0.000 0.954 103 N CB 0.948 39.435 38.487 -0.001 0.000 1.085 103 N HN 0.539 nan 8.380 nan 0.000 0.485 104 L N 2.482 123.697 121.223 -0.013 0.000 3.110 104 L HA 0.202 4.543 4.340 0.001 0.000 0.266 104 L C 0.469 177.350 176.870 0.019 0.000 1.257 104 L CA -0.258 54.582 54.840 -0.001 0.000 1.038 104 L CB 0.243 42.274 42.059 -0.046 0.000 1.395 104 L HN 0.370 nan 8.230 nan 0.000 0.566 105 T N 1.203 115.768 114.554 0.019 0.000 2.800 105 T HA 0.112 4.463 4.350 0.001 0.000 0.283 105 T C 1.274 175.994 174.700 0.033 0.000 0.999 105 T CA 1.294 63.407 62.100 0.023 0.000 1.176 105 T CB 0.346 69.227 68.868 0.021 0.000 0.973 105 T HN 0.704 nan 8.240 nan 0.000 0.519 106 G N 2.765 111.584 108.800 0.031 0.000 2.283 106 G HA2 -0.261 3.699 3.960 0.001 0.000 0.280 106 G HA3 -0.261 3.699 3.960 0.001 0.000 0.280 106 G C 0.390 175.317 174.900 0.045 0.000 1.029 106 G CA -0.088 45.033 45.100 0.034 0.000 0.840 106 G HN 0.864 nan 8.290 nan 0.000 0.505 107 C N -0.371 118.963 119.300 0.057 0.000 2.350 107 C HA 0.638 5.099 4.460 0.001 0.000 0.348 107 C C 1.081 176.125 174.990 0.090 0.000 1.260 107 C CA -0.957 58.116 59.018 0.092 0.000 1.966 107 C CB 0.877 28.708 27.740 0.151 0.000 2.380 107 C HN 0.596 nan 8.230 nan 0.000 0.535 108 R N 2.354 122.908 120.500 0.092 0.000 2.316 108 R HA 0.402 4.743 4.340 0.001 0.000 0.314 108 R C -0.335 176.042 176.300 0.128 0.000 1.069 108 R CA 0.318 56.465 56.100 0.078 0.000 0.959 108 R CB 0.143 30.472 30.300 0.048 0.000 0.987 108 R HN 0.660 nan 8.270 nan 0.000 0.446 109 L N 4.627 125.901 121.223 0.085 0.000 3.083 109 L HA 0.354 4.694 4.340 0.001 0.000 0.286 109 L C -0.291 176.604 176.870 0.042 0.000 1.307 109 L CA -0.270 54.617 54.840 0.078 0.000 0.897 109 L CB 0.349 42.416 42.059 0.014 0.000 1.306 109 L HN 0.412 nan 8.230 nan 0.000 0.569 110 R N 1.381 121.909 120.500 0.047 0.000 2.316 110 R HA 0.189 4.530 4.340 0.001 0.000 0.314 110 R C 0.154 176.473 176.300 0.031 0.000 1.069 110 R CA -0.233 55.884 56.100 0.028 0.000 0.959 110 R CB 0.338 30.654 30.300 0.027 0.000 0.987 110 R HN 0.239 nan 8.270 nan 0.000 0.446 111 E N -0.875 119.335 120.200 0.016 0.000 3.286 111 E HA -0.180 4.171 4.350 0.001 0.000 0.292 111 E C -0.629 175.987 176.600 0.026 0.000 0.928 111 E CA 0.961 57.371 56.400 0.017 0.000 0.982 111 E CB -1.514 28.201 29.700 0.025 0.000 1.500 111 E HN 0.651 nan 8.360 nan 0.000 0.441 112 T N 1.222 115.791 114.554 0.025 0.000 2.907 112 T HA 0.220 4.571 4.350 0.001 0.000 0.298 112 T C 0.249 174.950 174.700 0.003 0.000 1.017 112 T CA 0.186 62.305 62.100 0.030 0.000 1.118 112 T CB 1.523 70.404 68.868 0.023 0.000 0.948 112 T HN 0.154 nan 8.240 nan 0.000 0.531 113 S N 2.818 118.525 115.700 0.012 0.000 2.439 113 S HA 0.337 4.808 4.470 0.001 0.000 0.282 113 S C 0.357 174.941 174.600 -0.026 0.000 1.170 113 S CA -0.773 57.426 58.200 -0.002 0.000 1.054 113 S CB -0.342 62.867 63.200 0.015 0.000 0.956 113 S HN 0.604 nan 8.310 nan 0.000 0.490 114 L N 5.900 127.098 121.223 -0.042 0.000 3.110 114 L HA 0.289 4.630 4.340 0.001 0.000 0.266 114 L C 0.037 176.879 176.870 -0.047 0.000 1.257 114 L CA -0.537 54.266 54.840 -0.062 0.000 1.038 114 L CB 0.668 42.678 42.059 -0.081 0.000 1.395 114 L HN 0.620 nan 8.230 nan 0.000 0.566 115 V N -2.759 117.137 119.914 -0.030 0.000 2.540 115 V HA 0.125 4.246 4.120 0.001 0.000 0.297 115 V C 0.590 176.671 176.094 -0.021 0.000 1.024 115 V CA -0.294 61.993 62.300 -0.022 0.000 1.105 115 V CB 0.347 32.162 31.823 -0.012 0.000 0.938 115 V HN 0.523 nan 8.190 nan 0.000 0.482 116 D N 1.476 121.864 120.400 -0.020 0.000 3.039 116 D HA -0.162 4.479 4.640 0.001 0.000 0.222 116 D C 0.516 176.799 176.300 -0.027 0.000 1.179 116 D CA 1.719 55.708 54.000 -0.018 0.000 0.880 116 D CB -1.559 39.234 40.800 -0.011 0.000 1.115 116 D HN 0.902 nan 8.370 nan 0.000 0.416 117 T N 1.041 115.571 114.554 -0.040 0.000 2.832 117 T HA 0.156 4.507 4.350 0.001 0.000 0.296 117 T C 0.162 174.828 174.700 -0.057 0.000 0.968 117 T CA -0.375 61.690 62.100 -0.058 0.000 1.107 117 T CB 1.475 70.294 68.868 -0.082 0.000 0.916 117 T HN -0.051 nan 8.240 nan 0.000 0.517 118 D N 2.990 123.355 120.400 -0.058 0.000 2.365 118 D HA 0.216 4.857 4.640 0.001 0.000 0.237 118 D C 0.036 176.296 176.300 -0.067 0.000 1.190 118 D CA -0.345 53.625 54.000 -0.051 0.000 0.867 118 D CB 0.486 41.261 40.800 -0.042 0.000 1.050 118 D HN 0.333 nan 8.370 nan 0.000 0.491 119 L N 3.204 124.391 121.223 -0.060 0.000 3.122 119 L HA 0.306 4.647 4.340 0.001 0.000 0.274 119 L C 0.778 177.619 176.870 -0.048 0.000 1.222 119 L CA -0.410 54.388 54.840 -0.070 0.000 1.028 119 L CB 0.133 42.143 42.059 -0.080 0.000 1.386 119 L HN 0.081 nan 8.230 nan 0.000 0.578 120 R N 1.301 121.780 120.500 -0.035 0.000 2.537 120 R HA -0.007 4.334 4.340 0.001 0.000 0.281 120 R C 0.726 177.011 176.300 -0.025 0.000 0.988 120 R CA 0.479 56.564 56.100 -0.024 0.000 1.077 120 R CB 0.001 30.291 30.300 -0.018 0.000 0.932 120 R HN 0.114 nan 8.270 nan 0.000 0.409 121 K N -0.670 119.719 120.400 -0.018 0.000 3.529 121 K HA -0.267 4.053 4.320 0.001 0.000 0.313 121 K C -0.140 176.447 176.600 -0.022 0.000 1.316 121 K CA 1.092 57.368 56.287 -0.017 0.000 0.988 121 K CB -2.011 30.479 32.500 -0.017 0.000 1.252 121 K HN 0.587 nan 8.250 nan 0.000 0.438 122 C N 1.206 120.488 119.300 -0.031 0.000 2.703 122 C HA 0.194 4.654 4.460 0.001 0.000 0.411 122 C C 1.283 176.257 174.990 -0.026 0.000 1.290 122 C CA -0.539 58.456 59.018 -0.038 0.000 2.054 122 C CB 0.333 28.039 27.740 -0.058 0.000 2.732 122 C HN 0.179 nan 8.230 nan 0.000 0.650 123 V N 4.367 124.266 119.914 -0.024 0.000 2.347 123 V HA 0.270 4.390 4.120 0.001 0.000 0.280 123 V C 0.278 176.363 176.094 -0.014 0.000 1.021 123 V CA 0.127 62.420 62.300 -0.012 0.000 0.847 123 V CB 1.102 32.920 31.823 -0.007 0.000 0.990 123 V HN 0.762 nan 8.190 nan 0.000 0.444 124 L N 4.435 125.654 121.223 -0.007 0.000 3.122 124 L HA 0.383 4.724 4.340 0.001 0.000 0.274 124 L C 1.049 177.924 176.870 0.009 0.000 1.222 124 L CA -0.234 54.602 54.840 -0.006 0.000 1.028 124 L CB 0.201 42.250 42.059 -0.017 0.000 1.386 124 L HN 0.497 nan 8.230 nan 0.000 0.578 125 R N 0.823 121.331 120.500 0.014 0.000 2.494 125 R HA 0.098 4.438 4.340 0.001 0.000 0.291 125 R C 1.388 177.702 176.300 0.022 0.000 0.953 125 R CA 1.137 57.250 56.100 0.021 0.000 1.098 125 R CB -0.002 30.309 30.300 0.019 0.000 0.911 125 R HN 0.385 nan 8.270 nan 0.000 0.407 126 G N 1.503 110.319 108.800 0.027 0.000 2.175 126 G HA2 -0.356 3.605 3.960 0.001 0.000 0.265 126 G HA3 -0.356 3.605 3.960 0.001 0.000 0.265 126 G C 0.234 175.149 174.900 0.025 0.000 0.979 126 G CA 0.257 45.373 45.100 0.027 0.000 0.663 126 G HN 0.860 nan 8.290 nan 0.000 0.533 127 A N -0.424 122.408 122.820 0.020 0.000 2.304 127 A HA 0.581 4.902 4.320 0.001 0.000 0.271 127 A C 0.118 177.710 177.584 0.013 0.000 1.091 127 A CA 0.347 52.395 52.037 0.018 0.000 0.812 127 A CB 0.650 19.655 19.000 0.010 0.000 1.056 127 A HN 0.365 nan 8.150 nan 0.000 0.489 128 D N 1.096 121.506 120.400 0.017 0.000 2.412 128 D HA 0.441 5.082 4.640 0.001 0.000 0.224 128 D C -0.310 175.989 176.300 -0.001 0.000 1.093 128 D CA -0.179 53.827 54.000 0.010 0.000 0.850 128 D CB 0.784 41.596 40.800 0.019 0.000 1.046 128 D HN 0.170 nan 8.370 nan 0.000 0.507 129 L N 2.284 123.492 121.223 -0.025 0.000 2.769 129 L HA 0.220 4.561 4.340 0.001 0.000 0.240 129 L C 0.480 177.322 176.870 -0.047 0.000 1.163 129 L CA -0.025 54.788 54.840 -0.044 0.000 0.962 129 L CB -0.079 41.929 42.059 -0.084 0.000 1.258 129 L HN 0.228 nan 8.230 nan 0.000 0.513 130 S N 1.070 116.752 115.700 -0.029 0.000 2.737 130 S HA 0.281 4.752 4.470 0.001 0.000 0.315 130 S C 1.409 175.995 174.600 -0.023 0.000 1.236 130 S CA 0.704 58.888 58.200 -0.026 0.000 1.093 130 S CB -0.218 62.977 63.200 -0.008 0.000 0.832 130 S HN 0.658 nan 8.310 nan 0.000 0.507 131 G N 1.812 110.592 108.800 -0.033 0.000 2.147 131 G HA2 -0.108 3.853 3.960 0.001 0.000 0.244 131 G HA3 -0.108 3.853 3.960 0.001 0.000 0.244 131 G C 0.158 175.042 174.900 -0.027 0.000 1.005 131 G CA -0.114 44.971 45.100 -0.025 0.000 0.713 131 G HN 1.198 nan 8.290 nan 0.000 0.515 132 A N -0.467 122.328 122.820 -0.042 0.000 2.322 132 A HA 0.779 5.100 4.320 0.001 0.000 0.269 132 A C 0.673 178.229 177.584 -0.047 0.000 1.094 132 A CA -0.020 51.992 52.037 -0.041 0.000 0.807 132 A CB 0.495 19.460 19.000 -0.058 0.000 1.047 132 A HN 0.584 nan 8.150 nan 0.000 0.487 133 R N 0.739 121.217 120.500 -0.037 0.000 2.215 133 R HA 0.365 4.706 4.340 0.001 0.000 0.336 133 R C 0.209 176.484 176.300 -0.043 0.000 0.996 133 R CA 0.424 56.503 56.100 -0.035 0.000 0.847 133 R CB 0.554 30.842 30.300 -0.020 0.000 1.127 133 R HN 0.834 nan 8.270 nan 0.000 0.465 134 T N -0.924 113.599 114.554 -0.051 0.000 3.215 134 T HA 0.093 4.444 4.350 0.001 0.000 0.271 134 T C 0.281 174.960 174.700 -0.036 0.000 1.012 134 T CA -0.423 61.645 62.100 -0.053 0.000 0.899 134 T CB 0.342 69.163 68.868 -0.078 0.000 1.089 134 T HN 0.328 nan 8.240 nan 0.000 0.552 135 T N 2.843 117.380 114.554 -0.027 0.000 2.792 135 T HA 0.403 4.754 4.350 0.001 0.000 0.286 135 T C 1.546 176.238 174.700 -0.013 0.000 0.970 135 T CA 1.051 63.141 62.100 -0.017 0.000 1.187 135 T CB -0.149 68.711 68.868 -0.014 0.000 0.915 135 T HN 0.814 nan 8.240 nan 0.000 0.529 136 G N 2.769 111.565 108.800 -0.006 0.000 2.168 136 G HA2 -0.160 3.800 3.960 0.001 0.000 0.263 136 G HA3 -0.160 3.800 3.960 0.001 0.000 0.263 136 G C 0.336 175.230 174.900 -0.010 0.000 0.977 136 G CA -0.051 45.046 45.100 -0.004 0.000 0.659 136 G HN 1.211 nan 8.290 nan 0.000 0.533 137 A N -0.159 122.650 122.820 -0.017 0.000 2.477 137 A HA 0.654 4.975 4.320 0.001 0.000 0.246 137 A C 0.731 178.305 177.584 -0.017 0.000 1.078 137 A CA 0.338 52.358 52.037 -0.028 0.000 0.770 137 A CB 0.201 19.175 19.000 -0.042 0.000 1.011 137 A HN 0.514 nan 8.150 nan 0.000 0.494 138 R N 2.275 122.762 120.500 -0.022 0.000 2.247 138 R HA 0.417 4.758 4.340 0.001 0.000 0.329 138 R C -0.360 175.931 176.300 -0.015 0.000 1.014 138 R CA -0.054 56.040 56.100 -0.011 0.000 0.907 138 R CB 0.707 31.000 30.300 -0.012 0.000 1.146 138 R HN 0.704 nan 8.270 nan 0.000 0.499 139 L N 1.789 123.012 121.223 -0.001 0.000 2.910 139 L HA 0.174 4.515 4.340 0.001 0.000 0.252 139 L C -0.318 176.560 176.870 0.013 0.000 1.195 139 L CA -0.067 54.773 54.840 0.000 0.000 1.003 139 L CB 0.341 42.403 42.059 0.004 0.000 1.328 139 L HN 0.538 nan 8.230 nan 0.000 0.540 140 D N 1.825 122.232 120.400 0.011 0.000 2.451 140 D HA -0.067 4.574 4.640 0.001 0.000 0.254 140 D C 0.043 176.344 176.300 0.003 0.000 1.204 140 D CA 0.634 54.640 54.000 0.010 0.000 0.896 140 D CB 0.744 41.548 40.800 0.006 0.000 1.136 140 D HN 0.166 nan 8.370 nan 0.000 0.499 141 D N -0.310 120.092 120.400 0.003 0.000 3.070 141 D HA -0.161 4.480 4.640 0.001 0.000 0.210 141 D C 0.154 176.455 176.300 0.000 0.000 1.103 141 D CA 0.996 54.995 54.000 -0.001 0.000 0.980 141 D CB -1.238 39.559 40.800 -0.006 0.000 1.100 141 D HN 0.579 nan 8.370 nan 0.000 0.423 142 A N 0.470 123.293 122.820 0.006 0.000 2.371 142 A HA 0.356 4.677 4.320 0.001 0.000 0.257 142 A C 0.298 177.891 177.584 0.014 0.000 1.089 142 A CA -0.039 52.000 52.037 0.003 0.000 0.794 142 A CB 0.685 19.685 19.000 -0.000 0.000 1.029 142 A HN 0.019 nan 8.150 nan 0.000 0.488 143 D N 2.105 122.511 120.400 0.010 0.000 2.441 143 D HA 0.284 4.925 4.640 0.001 0.000 0.221 143 D C 0.376 176.693 176.300 0.028 0.000 1.156 143 D CA 0.050 54.061 54.000 0.017 0.000 0.896 143 D CB 0.265 41.070 40.800 0.009 0.000 1.028 143 D HN 0.419 nan 8.370 nan 0.000 0.509 144 L N 3.050 124.305 121.223 0.053 0.000 2.611 144 L HA 0.204 4.545 4.340 0.001 0.000 0.229 144 L C 1.116 178.035 176.870 0.081 0.000 1.137 144 L CA -0.210 54.675 54.840 0.074 0.000 0.901 144 L CB -0.020 42.120 42.059 0.135 0.000 1.098 144 L HN 0.081 nan 8.230 nan 0.000 0.456 145 R N 0.803 121.339 120.500 0.060 0.000 2.486 145 R HA 0.051 4.392 4.340 0.001 0.000 0.303 145 R C 1.307 177.639 176.300 0.053 0.000 0.958 145 R CA 0.869 57.002 56.100 0.055 0.000 1.077 145 R CB -0.055 30.267 30.300 0.036 0.000 0.921 145 R HN 0.365 nan 8.270 nan 0.000 0.406 146 G N 1.518 110.356 108.800 0.063 0.000 2.168 146 G HA2 -0.352 3.609 3.960 0.001 0.000 0.263 146 G HA3 -0.352 3.609 3.960 0.001 0.000 0.263 146 G C 0.225 175.158 174.900 0.055 0.000 0.977 146 G CA 0.236 45.370 45.100 0.056 0.000 0.659 146 G HN 0.851 nan 8.290 nan 0.000 0.533 147 A N -0.289 122.568 122.820 0.062 0.000 2.322 147 A HA 0.742 5.063 4.320 0.001 0.000 0.269 147 A C 0.624 178.237 177.584 0.048 0.000 1.094 147 A CA 0.737 52.799 52.037 0.042 0.000 0.807 147 A CB 0.626 19.640 19.000 0.025 0.000 1.047 147 A HN 0.675 nan 8.150 nan 0.000 0.487 148 T N 1.607 116.176 114.554 0.025 0.000 2.771 148 T HA 0.507 4.858 4.350 0.001 0.000 0.291 148 T C -0.154 174.532 174.700 -0.023 0.000 0.954 148 T CA -0.014 62.100 62.100 0.022 0.000 1.045 148 T CB 0.379 69.258 68.868 0.019 0.000 0.917 148 T HN 1.373 nan 8.240 nan 0.000 0.484 149 V N 0.571 120.462 119.914 -0.038 0.000 2.808 149 V HA 0.571 4.691 4.120 0.001 0.000 0.308 149 V C -0.755 175.245 176.094 -0.158 0.000 1.099 149 V CA -1.286 60.915 62.300 -0.165 0.000 0.920 149 V CB 2.097 33.688 31.823 -0.387 0.000 1.014 149 V HN 0.616 nan 8.190 nan 0.000 0.425 150 D N 4.608 124.906 120.400 -0.170 0.000 2.368 150 D HA 0.268 4.909 4.640 0.001 0.000 0.240 150 D C -1.742 174.457 176.300 -0.169 0.000 1.169 150 D CA -1.392 52.539 54.000 -0.115 0.000 0.906 150 D CB 1.457 42.202 40.800 -0.092 0.000 1.187 150 D HN 0.395 nan 8.370 nan 0.000 0.435 151 P HA -0.147 nan 4.420 nan 0.000 0.216 151 P C 1.630 178.919 177.300 -0.018 0.000 1.150 151 P CA 0.505 63.653 63.100 0.080 0.000 0.837 151 P CB 0.234 31.987 31.700 0.088 0.000 0.786 152 V N -0.272 119.601 119.914 -0.068 0.000 2.453 152 V HA -0.246 3.874 4.120 0.001 0.000 0.252 152 V C 2.089 178.117 176.094 -0.111 0.000 1.068 152 V CA 1.604 63.859 62.300 -0.075 0.000 1.070 152 V CB -1.073 30.709 31.823 -0.068 0.000 0.664 152 V HN 0.000 nan 8.190 nan 0.000 0.461 153 L N -0.719 120.366 121.223 -0.231 0.000 1.989 153 L HA -0.181 4.160 4.340 0.001 0.000 0.211 153 L C 2.249 179.018 176.870 -0.170 0.000 1.071 153 L CA 2.706 57.373 54.840 -0.288 0.000 0.749 153 L CB -0.517 41.236 42.059 -0.510 0.000 0.890 153 L HN 0.488 nan 8.230 nan 0.000 0.431 154 W N -0.013 121.327 121.300 0.066 0.000 2.341 154 W HA -0.186 4.475 4.660 0.001 0.000 0.283 154 W C 2.054 178.618 176.519 0.074 0.000 1.215 154 W CA 0.471 57.902 57.345 0.143 0.000 1.211 154 W CB -0.203 29.309 29.460 0.086 0.000 1.131 154 W HN 0.088 nan 8.180 nan 0.000 0.552 155 R N -0.311 120.271 120.500 0.136 0.000 2.468 155 R HA 0.106 4.447 4.340 0.001 0.000 0.280 155 R C 1.159 177.481 176.300 0.038 0.000 0.963 155 R CA 1.095 57.215 56.100 0.032 0.000 1.083 155 R CB 0.065 30.305 30.300 -0.100 0.000 1.200 155 R HN 0.190 nan 8.270 nan 0.000 0.541 156 T N -4.307 110.276 114.554 0.049 0.000 3.010 156 T HA 0.311 4.662 4.350 0.001 0.000 0.253 156 T C 0.677 175.398 174.700 0.036 0.000 0.939 156 T CA -0.162 61.953 62.100 0.025 0.000 0.910 156 T CB 0.512 69.374 68.868 -0.012 0.000 1.226 156 T HN 0.076 nan 8.240 nan 0.000 0.508 157 A N 2.362 125.213 122.820 0.051 0.000 2.304 157 A HA 0.728 5.049 4.320 0.001 0.000 0.301 157 A C 0.492 178.131 177.584 0.090 0.000 1.132 157 A CA -0.439 51.626 52.037 0.047 0.000 0.819 157 A CB 0.629 19.638 19.000 0.015 0.000 1.094 157 A HN 0.645 nan 8.150 nan 0.000 0.492 158 S N 1.185 116.923 115.700 0.063 0.000 2.528 158 S HA 0.451 4.921 4.470 0.001 0.000 0.277 158 S C -0.050 174.597 174.600 0.079 0.000 1.297 158 S CA -0.362 57.882 58.200 0.072 0.000 1.052 158 S CB 0.253 63.479 63.200 0.044 0.000 0.917 158 S HN 0.552 nan 8.310 nan 0.000 0.492 159 L N 3.125 124.408 121.223 0.100 0.000 3.122 159 L HA 0.264 4.605 4.340 0.001 0.000 0.274 159 L C -0.447 176.442 176.870 0.031 0.000 1.222 159 L CA -0.397 54.498 54.840 0.091 0.000 1.028 159 L CB 0.630 42.792 42.059 0.172 0.000 1.386 159 L HN 0.547 nan 8.230 nan 0.000 0.578 160 V N 1.886 121.812 119.914 0.020 0.000 2.486 160 V HA 0.087 4.208 4.120 0.001 0.000 0.290 160 V C 1.544 177.631 176.094 -0.011 0.000 0.991 160 V CA 1.269 63.566 62.300 -0.004 0.000 1.142 160 V CB -0.364 31.459 31.823 0.001 0.000 0.926 160 V HN 0.742 nan 8.190 nan 0.000 0.472 161 G N 3.753 112.535 108.800 -0.029 0.000 2.179 161 G HA2 -0.147 3.814 3.960 0.001 0.000 0.260 161 G HA3 -0.147 3.814 3.960 0.001 0.000 0.260 161 G C 0.456 175.347 174.900 -0.015 0.000 0.977 161 G CA 0.161 45.245 45.100 -0.026 0.000 0.641 161 G HN 1.614 nan 8.290 nan 0.000 0.533 162 A N 0.154 122.973 122.820 -0.002 0.000 2.511 162 A HA 0.593 4.913 4.320 0.001 0.000 0.242 162 A C 0.811 178.403 177.584 0.014 0.000 1.069 162 A CA 0.445 52.498 52.037 0.025 0.000 0.763 162 A CB 0.155 19.200 19.000 0.074 0.000 1.001 162 A HN 0.561 nan 8.150 nan 0.000 0.498 163 R N 1.047 121.560 120.500 0.022 0.000 2.229 163 R HA 0.477 4.817 4.340 0.001 0.000 0.328 163 R C -0.115 176.207 176.300 0.037 0.000 1.009 163 R CA -0.357 55.750 56.100 0.012 0.000 0.864 163 R CB 1.237 31.540 30.300 0.005 0.000 1.085 163 R HN 0.683 nan 8.270 nan 0.000 0.453 164 V N -1.340 118.584 119.914 0.017 0.000 3.113 164 V HA 0.594 4.715 4.120 0.001 0.000 0.316 164 V C -0.645 175.457 176.094 0.014 0.000 1.125 164 V CA -1.187 61.137 62.300 0.040 0.000 1.026 164 V CB 2.131 33.958 31.823 0.006 0.000 1.080 164 V HN 0.769 nan 8.190 nan 0.000 0.444 165 D N -0.150 120.271 120.400 0.035 0.000 2.385 165 D HA 0.484 5.125 4.640 0.001 0.000 0.254 165 D C 0.983 177.283 176.300 -0.001 0.000 1.053 165 D CA -0.456 53.556 54.000 0.021 0.000 0.992 165 D CB 1.535 42.360 40.800 0.042 0.000 1.145 165 D HN 0.243 nan 8.370 nan 0.000 0.523 166 V N 0.451 120.363 119.914 -0.004 0.000 2.317 166 V HA -0.283 3.838 4.120 0.001 0.000 0.251 166 V C 1.813 177.902 176.094 -0.009 0.000 1.065 166 V CA 2.270 64.561 62.300 -0.015 0.000 1.049 166 V CB -0.627 31.192 31.823 -0.007 0.000 0.651 166 V HN 0.661 nan 8.190 nan 0.000 0.450 167 D N -0.672 119.739 120.400 0.018 0.000 2.097 167 D HA -0.193 4.448 4.640 0.001 0.000 0.195 167 D C 2.344 178.667 176.300 0.039 0.000 0.989 167 D CA 1.614 55.637 54.000 0.038 0.000 0.827 167 D CB 0.022 40.862 40.800 0.066 0.000 0.966 167 D HN 0.583 nan 8.370 nan 0.000 0.456 168 Q N 0.455 120.287 119.800 0.054 0.000 2.046 168 Q HA -0.096 4.245 4.340 0.001 0.000 0.200 168 Q C 2.294 178.111 176.000 -0.304 0.000 0.975 168 Q CA 1.285 57.094 55.803 0.010 0.000 0.836 168 Q CB -0.133 28.714 28.738 0.182 0.000 0.896 168 Q HN 0.179 nan 8.270 nan 0.000 0.428 169 A N 0.509 123.202 122.820 -0.211 0.000 1.917 169 A HA -0.193 4.128 4.320 0.001 0.000 0.219 169 A C 2.358 179.851 177.584 -0.153 0.000 1.182 169 A CA 1.704 53.606 52.037 -0.225 0.000 0.633 169 A CB -0.897 18.014 19.000 -0.148 0.000 0.819 169 A HN 0.232 nan 8.150 nan 0.000 0.448 170 V N -0.384 119.472 119.914 -0.097 0.000 2.343 170 V HA -0.226 3.895 4.120 0.001 0.000 0.247 170 V C 2.997 179.054 176.094 -0.060 0.000 1.051 170 V CA 1.940 64.208 62.300 -0.054 0.000 1.036 170 V CB -1.145 30.665 31.823 -0.021 0.000 0.654 170 V HN 0.626 nan 8.190 nan 0.000 0.451 171 A N -0.946 121.825 122.820 -0.082 0.000 2.067 171 A HA -0.164 4.157 4.320 0.001 0.000 0.219 171 A C 2.043 179.490 177.584 -0.228 0.000 1.158 171 A CA 1.438 53.449 52.037 -0.043 0.000 0.661 171 A CB -0.624 18.478 19.000 0.170 0.000 0.801 171 A HN 0.535 nan 8.150 nan 0.000 0.452 172 F N 1.023 120.578 119.950 -0.659 0.000 2.113 172 F HA -0.051 4.477 4.527 0.001 0.000 0.297 172 F C 2.471 178.211 175.800 -0.101 0.000 1.103 172 F CA 1.320 58.929 58.000 -0.651 0.000 1.248 172 F CB -0.368 38.184 39.000 -0.747 0.000 0.999 172 F HN 0.236 nan 8.300 nan 0.000 0.475 173 A N 0.264 123.062 122.820 -0.037 0.000 1.933 173 A HA -0.032 4.289 4.320 0.001 0.000 0.218 173 A C 2.356 179.937 177.584 -0.005 0.000 1.175 173 A CA 1.630 53.657 52.037 -0.018 0.000 0.628 173 A CB -1.486 17.519 19.000 0.007 0.000 0.814 173 A HN 0.508 nan 8.150 nan 0.000 0.444 174 A N -0.076 122.733 122.820 -0.017 0.000 1.873 174 A HA 0.242 4.562 4.320 0.001 0.000 0.215 174 A C 2.346 179.926 177.584 -0.007 0.000 1.186 174 A CA 1.667 53.705 52.037 0.001 0.000 0.616 174 A CB -0.958 18.051 19.000 0.015 0.000 0.823 174 A HN 1.120 nan 8.150 nan 0.000 0.442 175 A N -1.453 121.355 122.820 -0.020 0.000 2.248 175 A HA 0.002 4.322 4.320 0.001 0.000 0.210 175 A C 1.104 178.514 177.584 -0.289 0.000 1.174 175 A CA 1.323 53.309 52.037 -0.085 0.000 0.750 175 A CB -0.718 18.279 19.000 -0.005 0.000 0.780 175 A HN 0.656 nan 8.150 nan 0.000 0.478 176 H N -2.247 116.710 119.070 -0.189 0.000 2.567 176 H HA 0.388 4.944 4.556 0.001 0.000 0.267 176 H C 1.430 176.707 175.328 -0.085 0.000 1.148 176 H CA 0.131 56.084 56.048 -0.159 0.000 1.031 176 H CB 0.395 30.030 29.762 -0.212 0.000 1.691 176 H HN 0.431 nan 8.280 nan 0.000 0.588 177 G N 0.485 109.289 108.800 0.007 0.000 2.189 177 G HA2 -0.331 3.630 3.960 0.001 0.000 0.267 177 G HA3 -0.331 3.630 3.960 0.001 0.000 0.267 177 G C 0.043 174.952 174.900 0.014 0.000 0.975 177 G CA 0.260 45.363 45.100 0.006 0.000 0.644 177 G HN 0.223 nan 8.290 nan 0.000 0.537 178 L N 0.690 121.926 121.223 0.022 0.000 2.397 178 L HA 0.509 4.850 4.340 0.001 0.000 0.271 178 L C 0.898 177.772 176.870 0.008 0.000 1.148 178 L CA -0.318 54.530 54.840 0.013 0.000 0.825 178 L CB 1.196 43.261 42.059 0.011 0.000 1.117 178 L HN 0.207 nan 8.230 nan 0.000 0.456 179 C N 4.059 123.362 119.300 0.005 0.000 2.329 179 C HA 0.755 5.216 4.460 0.001 0.000 0.329 179 C C -0.040 174.951 174.990 0.003 0.000 1.275 179 C CA -0.702 58.318 59.018 0.004 0.000 1.726 179 C CB 0.467 28.210 27.740 0.004 0.000 2.291 179 C HN 0.495 nan 8.230 nan 0.000 0.514 180 L N 3.087 124.312 121.223 0.004 0.000 2.301 180 L HA 1.025 5.366 4.340 0.001 0.000 0.264 180 L C 0.265 177.137 176.870 0.004 0.000 1.016 180 L CA -0.080 54.761 54.840 0.002 0.000 0.821 180 L CB 1.150 43.210 42.059 0.001 0.000 1.346 180 L HN 0.889 nan 8.230 nan 0.000 0.429 181 A N 0.000 122.822 122.820 0.003 0.000 2.254 181 A HA 0.000 4.321 4.320 0.001 0.000 0.244 181 A CA 0.000 nan 52.037 nan 0.000 0.836 181 A CB 0.000 19.001 19.000 0.001 0.000 0.831 181 A HN 0.000 nan 8.150 nan 0.000 0.486