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 2jdg_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSIIFLEDRA FQGRIYGCTT DCPNLQPYFS RCNSIVVQSG CWMIYERPNY DATA SEQUENCE QGHQYFLRRG EYPDYQQWMG LSDSIRSCCL IPPHSGAYRM KIYDRDELRG DATA SEQUENCE QMSELTDDCL SVQDRFHLTE IHSLNVLEGS WILYEMPNYR GRQYLLRPGE DATA SEQUENCE YRRFLDWGAP NAKVGSLRRV MD 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 1 G C 0.000 175.157 174.900 0.429 0.000 0.946 1 G CA 0.000 45.246 45.100 0.244 0.000 0.502 2 S N 1.214 117.168 115.700 0.424 0.000 2.668 2 S HA 0.712 5.178 4.470 -0.007 0.000 0.277 2 S C -1.115 173.365 174.600 -0.200 0.000 1.170 2 S CA -0.634 57.637 58.200 0.119 0.000 0.994 2 S CB 0.954 64.165 63.200 0.018 0.000 1.051 2 S HN 1.103 nan 8.310 nan 0.000 0.484 3 I N 5.555 125.743 120.570 -0.636 0.000 2.545 3 I HA 0.606 4.772 4.170 -0.007 0.000 0.292 3 I C -1.600 174.014 176.117 -0.838 0.000 1.040 3 I CA -1.150 59.559 61.300 -0.985 0.000 1.068 3 I CB 1.178 38.093 38.000 -1.809 0.000 1.251 3 I HN 0.569 nan 8.210 nan 0.000 0.424 4 I N 7.796 127.937 120.570 -0.715 0.000 2.382 4 I HA 0.318 4.485 4.170 -0.007 0.000 0.286 4 I C -0.779 175.018 176.117 -0.534 0.000 1.002 4 I CA -0.361 60.641 61.300 -0.498 0.000 1.135 4 I CB 1.002 38.855 38.000 -0.245 0.000 1.288 4 I HN 0.364 nan 8.210 nan 0.000 0.448 5 F N 6.371 126.232 119.950 -0.149 0.000 2.394 5 F HA 0.561 5.086 4.527 -0.003 0.000 0.340 5 F C 0.338 176.002 175.800 -0.227 0.000 1.105 5 F CA -0.510 57.337 58.000 -0.255 0.000 1.124 5 F CB 1.031 39.746 39.000 -0.475 0.000 1.145 5 F HN 0.142 nan 8.300 nan 0.000 0.505 6 L N 2.706 123.922 121.223 -0.012 0.000 2.386 6 L HA 0.423 4.759 4.340 -0.007 0.000 0.271 6 L C 0.823 177.672 176.870 -0.036 0.000 0.993 6 L CA -0.813 54.031 54.840 0.007 0.000 0.819 6 L CB 2.040 44.166 42.059 0.112 0.000 1.294 6 L HN 0.642 nan 8.230 nan 0.000 0.414 7 E N 0.710 120.894 120.200 -0.026 0.000 2.049 7 E HA -0.156 4.190 4.350 -0.007 0.000 0.198 7 E C -0.200 176.414 176.600 0.024 0.000 1.007 7 E CA 1.443 57.846 56.400 0.004 0.000 0.809 7 E CB 0.220 29.945 29.700 0.042 0.000 0.749 7 E HN 0.611 nan 8.360 nan 0.000 0.450 8 D N -0.719 119.690 120.400 0.014 0.000 2.449 8 D HA 0.235 4.871 4.640 -0.007 0.000 0.250 8 D C 0.066 176.325 176.300 -0.067 0.000 1.050 8 D CA -0.525 53.471 54.000 -0.007 0.000 1.024 8 D CB 0.916 41.715 40.800 -0.001 0.000 1.218 8 D HN -0.094 nan 8.370 nan 0.000 0.566 9 R N -0.197 120.246 120.500 -0.096 0.000 2.784 9 R HA 0.312 4.648 4.340 -0.007 0.000 0.266 9 R C 0.418 176.582 176.300 -0.227 0.000 1.044 9 R CA 0.140 56.126 56.100 -0.189 0.000 1.151 9 R CB 0.204 30.406 30.300 -0.163 0.000 1.037 9 R HN 0.640 nan 8.270 nan 0.000 0.478 10 A N 1.810 124.401 122.820 -0.381 0.000 2.832 10 A HA -0.225 4.091 4.320 -0.007 0.000 0.280 10 A C 0.081 177.584 177.584 -0.135 0.000 1.464 10 A CA 1.096 52.956 52.037 -0.296 0.000 0.804 10 A CB -2.195 16.759 19.000 -0.076 0.000 1.020 10 A HN 0.849 nan 8.150 nan 0.000 0.563 11 F N -2.939 117.022 119.950 0.019 0.000 2.983 11 F HA -0.218 4.306 4.527 -0.006 0.000 0.288 11 F C 0.587 176.394 175.800 0.012 0.000 0.980 11 F CA 1.712 59.722 58.000 0.017 0.000 0.965 11 F CB -2.116 36.890 39.000 0.010 0.000 0.967 11 F HN 1.017 nan 8.300 nan 0.000 0.800 12 Q N -0.022 119.829 119.800 0.085 0.000 2.387 12 Q HA 0.862 5.199 4.340 -0.007 0.000 0.273 12 Q C 0.378 176.411 176.000 0.056 0.000 1.089 12 Q CA -0.663 55.182 55.803 0.071 0.000 0.824 12 Q CB 3.033 31.796 28.738 0.042 0.000 1.367 12 Q HN 0.985 nan 8.270 nan 0.000 0.443 13 G N 0.912 109.746 108.800 0.057 0.000 2.548 13 G HA2 -0.169 3.787 3.960 -0.007 0.000 0.208 13 G HA3 -0.169 3.787 3.960 -0.007 0.000 0.208 13 G C -1.050 173.891 174.900 0.067 0.000 1.308 13 G CA -0.787 44.346 45.100 0.055 0.000 0.924 13 G HN 0.703 nan 8.290 nan 0.000 0.540 14 R N -0.013 120.532 120.500 0.075 0.000 2.590 14 R HA 0.458 4.794 4.340 -0.007 0.000 0.274 14 R C 0.741 177.102 176.300 0.102 0.000 1.061 14 R CA 0.652 56.811 56.100 0.097 0.000 1.081 14 R CB 0.294 30.667 30.300 0.122 0.000 0.984 14 R HN 0.760 nan 8.270 nan 0.000 0.448 15 I N -0.579 120.063 120.570 0.120 0.000 2.530 15 I HA 0.489 4.655 4.170 -0.007 0.000 0.297 15 I C -1.316 174.927 176.117 0.210 0.000 1.011 15 I CA -1.095 60.275 61.300 0.118 0.000 1.107 15 I CB 1.820 39.861 38.000 0.068 0.000 1.285 15 I HN 0.523 nan 8.210 nan 0.000 0.436 16 Y N 3.782 124.130 120.300 0.081 0.000 2.386 16 Y HA 0.756 5.304 4.550 -0.004 0.000 0.334 16 Y C -0.284 175.701 175.900 0.141 0.000 1.002 16 Y CA -0.589 57.606 58.100 0.158 0.000 1.068 16 Y CB 2.046 40.715 38.460 0.349 0.000 1.203 16 Y HN 0.877 nan 8.280 nan 0.000 0.443 17 G N 3.138 111.654 108.800 -0.474 0.000 2.417 17 G HA2 0.563 4.519 3.960 -0.007 0.000 0.334 17 G HA3 0.563 4.519 3.960 -0.007 0.000 0.334 17 G C -1.613 173.026 174.900 -0.434 0.000 1.150 17 G CA -0.534 44.340 45.100 -0.377 0.000 0.923 17 G HN 0.772 nan 8.290 nan 0.000 0.485 18 C N 0.771 119.930 119.300 -0.235 0.000 2.547 18 C HA 0.621 5.077 4.460 -0.007 0.000 0.313 18 C C 1.317 176.319 174.990 0.020 0.000 1.191 18 C CA -0.115 58.861 59.018 -0.070 0.000 1.474 18 C CB 1.441 29.253 27.740 0.119 0.000 2.081 18 C HN 0.933 nan 8.230 nan 0.000 0.476 19 T N -1.534 113.116 114.554 0.160 0.000 3.044 19 T HA 0.271 4.617 4.350 -0.007 0.000 0.260 19 T C 0.408 175.337 174.700 0.381 0.000 1.019 19 T CA 0.169 62.428 62.100 0.265 0.000 0.921 19 T CB 0.270 69.209 68.868 0.118 0.000 1.053 19 T HN 0.704 nan 8.240 nan 0.000 0.533 20 T N 0.454 115.268 114.554 0.435 0.000 2.665 20 T HA 0.407 4.753 4.350 -0.007 0.000 0.303 20 T C -1.867 173.080 174.700 0.412 0.000 1.334 20 T CA -0.599 61.690 62.100 0.316 0.000 1.011 20 T CB 1.337 70.300 68.868 0.158 0.000 1.573 20 T HN 0.031 nan 8.240 nan 0.000 0.492 21 D N 1.010 121.572 120.400 0.269 0.000 2.488 21 D HA 0.324 4.960 4.640 -0.007 0.000 0.238 21 D C -0.345 176.161 176.300 0.343 0.000 1.138 21 D CA 0.486 54.680 54.000 0.322 0.000 0.873 21 D CB 0.328 41.237 40.800 0.181 0.000 1.183 21 D HN 0.548 nan 8.370 nan 0.000 0.458 22 C N 4.781 124.327 119.300 0.410 0.000 2.442 22 C HA 0.373 4.829 4.460 -0.007 0.000 0.335 22 C C -1.906 173.188 174.990 0.173 0.000 1.134 22 C CA -1.813 57.373 59.018 0.280 0.000 1.344 22 C CB 0.985 28.879 27.740 0.257 0.000 1.956 22 C HN 0.459 nan 8.230 nan 0.000 0.438 23 P HA 0.000 nan 4.420 nan 0.000 0.222 23 P C -0.289 176.832 177.300 -0.299 0.000 1.147 23 P CA 1.274 64.157 63.100 -0.360 0.000 0.790 23 P CB 0.073 31.647 31.700 -0.210 0.000 0.780 24 N N -1.115 117.505 118.700 -0.133 0.000 2.599 24 N HA 0.159 4.895 4.740 -0.007 0.000 0.283 24 N C -0.165 175.273 175.510 -0.120 0.000 1.160 24 N CA -0.222 52.737 53.050 -0.152 0.000 0.869 24 N CB 0.357 38.752 38.487 -0.154 0.000 1.448 24 N HN -0.247 nan 8.380 nan 0.000 0.535 25 L N 2.386 123.467 121.223 -0.236 0.000 2.567 25 L HA 0.064 4.401 4.340 -0.007 0.000 0.225 25 L C 2.106 178.550 176.870 -0.709 0.000 1.119 25 L CA 0.200 54.796 54.840 -0.406 0.000 0.871 25 L CB 0.066 41.716 42.059 -0.682 0.000 1.036 25 L HN 0.609 nan 8.230 nan 0.000 0.459 26 Q N 0.673 120.163 119.800 -0.516 0.000 2.197 26 Q HA -0.162 4.174 4.340 -0.007 0.000 0.207 26 Q C -0.868 174.828 176.000 -0.507 0.000 0.984 26 Q CA 1.643 57.165 55.803 -0.468 0.000 0.869 26 Q CB -1.760 26.804 28.738 -0.291 0.000 0.906 26 Q HN 0.253 nan 8.270 nan 0.000 0.426 27 P HA -0.055 nan 4.420 nan 0.000 0.229 27 P C 0.086 176.860 177.300 -0.878 0.000 1.160 27 P CA 0.902 63.547 63.100 -0.758 0.000 0.777 27 P CB -0.004 31.144 31.700 -0.920 0.000 0.814 28 Y N -1.032 118.976 120.300 -0.488 0.000 2.509 28 Y HA 0.269 4.816 4.550 -0.004 0.000 0.270 28 Y C 0.923 176.677 175.900 -0.243 0.000 1.103 28 Y CA -0.274 57.510 58.100 -0.527 0.000 1.278 28 Y CB -0.192 37.567 38.460 -1.169 0.000 1.087 28 Y HN -0.129 nan 8.280 nan 0.000 0.542 29 F N -3.205 116.656 119.950 -0.148 0.000 2.665 29 F HA 0.470 4.994 4.527 -0.005 0.000 0.308 29 F C 0.558 176.315 175.800 -0.072 0.000 1.112 29 F CA -1.168 56.789 58.000 -0.072 0.000 0.972 29 F CB 0.787 39.777 39.000 -0.016 0.000 1.295 29 F HN -0.255 nan 8.300 nan 0.000 0.440 30 S N 0.527 116.336 115.700 0.182 0.000 2.524 30 S HA 0.304 4.770 4.470 -0.007 0.000 0.216 30 S C 0.288 174.986 174.600 0.164 0.000 0.987 30 S CA 0.302 58.558 58.200 0.094 0.000 0.909 30 S CB -0.251 62.980 63.200 0.052 0.000 0.781 30 S HN 0.915 nan 8.310 nan 0.000 0.521 31 R N -1.263 119.406 120.500 0.282 0.000 2.716 31 R HA 0.709 5.045 4.340 -0.007 0.000 0.271 31 R C -2.071 174.350 176.300 0.202 0.000 1.028 31 R CA -0.925 55.313 56.100 0.231 0.000 0.883 31 R CB 0.935 31.314 30.300 0.131 0.000 1.250 31 R HN 0.145 nan 8.270 nan 0.000 0.465 32 C N 1.952 121.350 119.300 0.164 0.000 2.522 32 C HA 0.528 4.984 4.460 -0.007 0.000 0.344 32 C C -0.596 174.548 174.990 0.257 0.000 1.104 32 C CA -0.523 58.551 59.018 0.093 0.000 1.317 32 C CB 0.852 28.628 27.740 0.060 0.000 1.896 32 C HN 0.958 nan 8.230 nan 0.000 0.443 33 N N 2.208 121.019 118.700 0.185 0.000 2.184 33 N HA 0.149 4.885 4.740 -0.007 0.000 0.206 33 N C -0.283 175.269 175.510 0.071 0.000 1.151 33 N CA 0.420 53.567 53.050 0.161 0.000 0.878 33 N CB 0.931 39.454 38.487 0.060 0.000 1.014 33 N HN 0.908 nan 8.380 nan 0.000 0.512 34 S N -0.374 115.427 115.700 0.169 0.000 2.543 34 S HA 0.619 5.085 4.470 -0.007 0.000 0.274 34 S C -1.079 173.679 174.600 0.264 0.000 1.149 34 S CA -0.801 57.444 58.200 0.075 0.000 0.866 34 S CB 1.733 64.599 63.200 -0.557 0.000 1.111 34 S HN 0.002 nan 8.310 nan 0.000 0.457 35 I N 1.271 122.089 120.570 0.413 0.000 2.722 35 I HA 0.535 4.701 4.170 -0.007 0.000 0.295 35 I C -1.332 174.988 176.117 0.338 0.000 1.161 35 I CA -1.079 60.328 61.300 0.178 0.000 1.032 35 I CB 2.508 40.346 38.000 -0.270 0.000 1.244 35 I HN 0.575 nan 8.210 nan 0.000 0.421 36 V N 6.095 126.046 119.914 0.061 0.000 2.409 36 V HA 0.349 4.465 4.120 -0.007 0.000 0.291 36 V C -0.263 175.739 176.094 -0.154 0.000 1.020 36 V CA -0.702 61.601 62.300 0.004 0.000 0.848 36 V CB 1.927 33.664 31.823 -0.143 0.000 0.990 36 V HN 0.378 nan 8.190 nan 0.000 0.430 37 V N 5.965 125.838 119.914 -0.068 0.000 2.318 37 V HA 0.210 4.326 4.120 -0.007 0.000 0.271 37 V C 0.935 176.999 176.094 -0.050 0.000 1.030 37 V CA -0.019 62.196 62.300 -0.142 0.000 0.844 37 V CB 1.069 32.857 31.823 -0.059 0.000 1.015 37 V HN 0.977 nan 8.190 nan 0.000 0.460 38 Q N 2.773 122.528 119.800 -0.075 0.000 2.137 38 Q HA 0.053 4.389 4.340 -0.007 0.000 0.198 38 Q C 0.658 176.673 176.000 0.025 0.000 0.960 38 Q CA 1.082 56.866 55.803 -0.032 0.000 0.847 38 Q CB 0.387 29.093 28.738 -0.052 0.000 0.915 38 Q HN 0.826 nan 8.270 nan 0.000 0.448 39 S N -1.762 113.992 115.700 0.089 0.000 2.552 39 S HA 0.656 5.122 4.470 -0.007 0.000 0.272 39 S C -0.290 174.458 174.600 0.247 0.000 1.150 39 S CA -0.389 57.885 58.200 0.124 0.000 0.849 39 S CB 1.951 65.203 63.200 0.086 0.000 1.113 39 S HN 0.516 nan 8.310 nan 0.000 0.458 40 G N -0.148 108.735 108.800 0.138 0.000 2.756 40 G HA2 0.013 3.969 3.960 -0.007 0.000 0.678 40 G HA3 0.013 3.969 3.960 -0.007 0.000 0.678 40 G C -0.476 174.454 174.900 0.049 0.000 1.349 40 G CA -0.523 44.601 45.100 0.041 0.000 0.847 40 G HN 1.608 nan 8.290 nan 0.000 0.548 41 C N 0.215 119.440 119.300 -0.124 0.000 2.322 41 C HA 0.809 5.265 4.460 -0.007 0.000 0.324 41 C C -0.215 174.685 174.990 -0.151 0.000 1.284 41 C CA -0.373 58.625 59.018 -0.033 0.000 1.606 41 C CB -0.112 27.703 27.740 0.125 0.000 2.251 41 C HN 0.576 nan 8.230 nan 0.000 0.502 42 W N 2.758 124.006 121.300 -0.087 0.000 2.864 42 W HA 0.708 5.363 4.660 -0.008 0.000 0.343 42 W C -0.202 176.328 176.519 0.019 0.000 1.109 42 W CA -0.874 56.462 57.345 -0.015 0.000 1.192 42 W CB 1.149 30.569 29.460 -0.066 0.000 1.426 42 W HN 0.286 nan 8.180 nan 0.000 0.529 43 M N 4.468 124.276 119.600 0.347 0.000 2.181 43 M HA 0.525 5.001 4.480 -0.007 0.000 0.323 43 M C -0.715 175.656 176.300 0.119 0.000 1.004 43 M CA -0.810 54.581 55.300 0.153 0.000 0.941 43 M CB 0.809 33.465 32.600 0.092 0.000 1.579 43 M HN 0.354 nan 8.290 nan 0.000 0.427 44 I N 0.980 121.526 120.570 -0.040 0.000 2.707 44 I HA 0.684 4.850 4.170 -0.007 0.000 0.309 44 I C -1.607 174.452 176.117 -0.096 0.000 1.001 44 I CA -0.851 60.515 61.300 0.111 0.000 1.129 44 I CB 1.742 39.788 38.000 0.077 0.000 1.308 44 I HN 0.566 nan 8.210 nan 0.000 0.466 45 Y N 1.304 121.732 120.300 0.213 0.000 2.499 45 Y HA 0.284 4.830 4.550 -0.008 0.000 0.347 45 Y C 1.045 177.047 175.900 0.170 0.000 0.987 45 Y CA -0.913 57.288 58.100 0.169 0.000 1.044 45 Y CB 1.670 40.223 38.460 0.155 0.000 1.245 45 Y HN 0.723 nan 8.280 nan 0.000 0.461 46 E N 1.699 122.095 120.200 0.327 0.000 2.150 46 E HA -0.054 4.292 4.350 -0.007 0.000 0.193 46 E C -0.149 176.547 176.600 0.161 0.000 0.985 46 E CA 0.880 57.445 56.400 0.275 0.000 0.814 46 E CB 0.360 30.237 29.700 0.294 0.000 0.752 46 E HN 0.488 nan 8.360 nan 0.000 0.466 47 R N 0.404 120.985 120.500 0.134 0.000 2.892 47 R HA 0.442 4.778 4.340 -0.007 0.000 0.265 47 R C -2.629 173.650 176.300 -0.036 0.000 1.025 47 R CA -2.489 53.632 56.100 0.035 0.000 0.982 47 R CB 0.784 31.093 30.300 0.015 0.000 1.185 47 R HN -0.049 nan 8.270 nan 0.000 0.484 48 P HA 0.038 nan 4.420 nan 0.000 0.271 48 P C -0.474 176.641 177.300 -0.309 0.000 1.233 48 P CA -0.090 62.887 63.100 -0.206 0.000 0.789 48 P CB 0.342 31.938 31.700 -0.173 0.000 0.951 49 N N 0.210 118.590 118.700 -0.533 0.000 2.727 49 N HA -0.227 4.510 4.740 -0.007 0.000 0.249 49 N C -0.624 174.465 175.510 -0.701 0.000 1.048 49 N CA 0.836 53.459 53.050 -0.712 0.000 0.714 49 N CB -1.835 36.467 38.487 -0.308 0.000 0.959 49 N HN 0.519 nan 8.380 nan 0.000 0.544 50 Y N -3.340 116.723 120.300 -0.396 0.000 3.589 50 Y HA -0.298 4.250 4.550 -0.004 0.000 0.218 50 Y C 0.873 176.500 175.900 -0.455 0.000 1.234 50 Y CA 0.738 58.268 58.100 -0.949 0.000 1.576 50 Y CB -2.139 35.762 38.460 -0.930 0.000 1.487 50 Y HN 0.298 nan 8.280 nan 0.000 0.616 51 Q N 0.119 119.864 119.800 -0.091 0.000 2.252 51 Q HA 0.758 5.094 4.340 -0.007 0.000 0.256 51 Q C 1.142 177.227 176.000 0.141 0.000 1.020 51 Q CA 0.106 55.940 55.803 0.050 0.000 0.913 51 Q CB 1.852 30.585 28.738 -0.008 0.000 1.286 51 Q HN 0.587 nan 8.270 nan 0.000 0.480 52 G N 0.248 109.097 108.800 0.082 0.000 2.693 52 G HA2 -0.205 3.751 3.960 -0.007 0.000 0.226 52 G HA3 -0.205 3.751 3.960 -0.007 0.000 0.226 52 G C -0.664 174.229 174.900 -0.012 0.000 1.354 52 G CA -0.532 44.567 45.100 -0.001 0.000 0.873 52 G HN 0.661 nan 8.290 nan 0.000 0.562 53 H N 1.336 120.411 119.070 0.008 0.000 3.001 53 H HA 0.230 4.782 4.556 -0.005 0.000 0.334 53 H C 0.999 176.023 175.328 -0.506 0.000 1.034 53 H CA 1.002 56.914 56.048 -0.228 0.000 1.420 53 H CB 0.326 29.972 29.762 -0.193 0.000 1.405 53 H HN 0.525 nan 8.280 nan 0.000 0.593 54 Q N 2.254 121.715 119.800 -0.564 0.000 2.257 54 Q HA 0.446 4.782 4.340 -0.007 0.000 0.262 54 Q C -1.018 174.450 176.000 -0.886 0.000 0.997 54 Q CA -0.689 54.699 55.803 -0.692 0.000 0.873 54 Q CB 1.827 30.315 28.738 -0.417 0.000 1.312 54 Q HN 0.489 nan 8.270 nan 0.000 0.450 55 Y N 0.469 120.675 120.300 -0.156 0.000 2.433 55 Y HA 0.355 4.900 4.550 -0.008 0.000 0.337 55 Y C -1.113 174.799 175.900 0.019 0.000 1.026 55 Y CA -1.046 57.055 58.100 0.002 0.000 1.037 55 Y CB 1.167 39.659 38.460 0.054 0.000 1.245 55 Y HN 0.569 nan 8.280 nan 0.000 0.443 56 F N 4.660 124.679 119.950 0.115 0.000 2.411 56 F HA 0.758 5.280 4.527 -0.008 0.000 0.350 56 F C -1.639 174.244 175.800 0.137 0.000 1.114 56 F CA -1.143 56.908 58.000 0.086 0.000 1.135 56 F CB 0.496 39.541 39.000 0.076 0.000 1.120 56 F HN 0.340 nan 8.300 nan 0.000 0.495 57 L N 6.778 127.690 121.223 -0.519 0.000 2.410 57 L HA 0.572 4.908 4.340 -0.007 0.000 0.270 57 L C -0.340 176.229 176.870 -0.502 0.000 0.983 57 L CA -0.470 54.097 54.840 -0.454 0.000 0.822 57 L CB 2.235 43.981 42.059 -0.522 0.000 1.285 57 L HN 0.594 nan 8.230 nan 0.000 0.409 58 R N 1.004 121.344 120.500 -0.266 0.000 2.923 58 R HA 0.578 4.914 4.340 -0.007 0.000 0.252 58 R C -0.354 175.992 176.300 0.076 0.000 1.130 58 R CA -1.316 54.705 56.100 -0.132 0.000 1.043 58 R CB 1.244 31.471 30.300 -0.122 0.000 1.205 58 R HN 0.457 nan 8.270 nan 0.000 0.495 59 R N 0.241 120.781 120.500 0.067 0.000 2.481 59 R HA 0.041 4.377 4.340 -0.007 0.000 0.291 59 R C -0.024 176.325 176.300 0.081 0.000 0.934 59 R CA 1.704 57.849 56.100 0.074 0.000 1.116 59 R CB -0.044 30.283 30.300 0.045 0.000 0.895 59 R HN 0.870 nan 8.270 nan 0.000 0.410 60 G N 2.544 111.402 108.800 0.096 0.000 2.369 60 G HA2 -0.040 3.916 3.960 -0.007 0.000 0.293 60 G HA3 -0.040 3.916 3.960 -0.007 0.000 0.293 60 G C -1.646 173.313 174.900 0.100 0.000 1.301 60 G CA -0.951 44.172 45.100 0.039 0.000 0.913 60 G HN 0.529 nan 8.290 nan 0.000 0.540 61 E N -0.608 119.583 120.200 -0.016 0.000 2.204 61 E HA 0.559 4.905 4.350 -0.007 0.000 0.276 61 E C -1.476 175.187 176.600 0.105 0.000 0.974 61 E CA -0.546 55.944 56.400 0.151 0.000 0.815 61 E CB 1.888 31.631 29.700 0.072 0.000 1.119 61 E HN 0.379 nan 8.360 nan 0.000 0.393 62 Y N 2.187 122.751 120.300 0.439 0.000 2.526 62 Y HA 0.195 4.742 4.550 -0.006 0.000 0.328 62 Y C -1.755 174.188 175.900 0.071 0.000 0.995 62 Y CA -2.303 55.978 58.100 0.302 0.000 1.304 62 Y CB 1.273 40.020 38.460 0.478 0.000 1.096 62 Y HN 0.457 nan 8.280 nan 0.000 0.499 63 P HA -0.070 nan 4.420 nan 0.000 0.226 63 P C -0.463 176.591 177.300 -0.411 0.000 1.153 63 P CA 1.201 64.023 63.100 -0.464 0.000 0.777 63 P CB 0.652 32.241 31.700 -0.185 0.000 0.794 64 D N -2.160 118.050 120.400 -0.315 0.000 2.599 64 D HA 0.010 4.646 4.640 -0.007 0.000 0.252 64 D C 0.674 176.523 176.300 -0.751 0.000 1.232 64 D CA -1.111 52.616 54.000 -0.454 0.000 0.819 64 D CB -0.240 40.270 40.800 -0.484 0.000 1.401 64 D HN -0.072 nan 8.370 nan 0.000 0.429 65 Y N -0.831 118.905 120.300 -0.939 0.000 2.497 65 Y HA 0.024 4.572 4.550 -0.003 0.000 0.292 65 Y C 1.568 176.547 175.900 -1.536 0.000 1.137 65 Y CA 1.014 57.936 58.100 -1.963 0.000 1.285 65 Y CB -0.740 37.096 38.460 -1.041 0.000 0.991 65 Y HN 0.270 nan 8.280 nan 0.000 0.556 66 Q N 0.219 119.425 119.800 -0.990 0.000 2.297 66 Q HA -0.120 4.216 4.340 -0.007 0.000 0.204 66 Q C 2.073 177.862 176.000 -0.352 0.000 0.962 66 Q CA 0.992 56.461 55.803 -0.557 0.000 0.879 66 Q CB -0.211 28.236 28.738 -0.486 0.000 0.947 66 Q HN 0.428 nan 8.270 nan 0.000 0.462 67 Q N -0.822 118.774 119.800 -0.340 0.000 2.226 67 Q HA -0.144 4.193 4.340 -0.007 0.000 0.204 67 Q C 0.742 176.900 176.000 0.262 0.000 0.975 67 Q CA 1.076 56.859 55.803 -0.034 0.000 0.866 67 Q CB -0.078 28.689 28.738 0.048 0.000 0.915 67 Q HN 0.709 nan 8.270 nan 0.000 0.440 68 W N -1.557 119.888 121.300 0.242 0.000 3.067 68 W HA 0.482 5.136 4.660 -0.009 0.000 0.417 68 W C -0.096 176.485 176.519 0.103 0.000 1.029 68 W CA -0.649 56.830 57.345 0.223 0.000 1.992 68 W CB -0.629 28.858 29.460 0.045 0.000 1.122 68 W HN -0.070 nan 8.180 nan 0.000 0.681 69 M N 1.249 120.897 119.600 0.080 0.000 2.393 69 M HA -0.178 4.298 4.480 -0.007 0.000 0.201 69 M C 0.872 177.177 176.300 0.008 0.000 0.403 69 M CA 1.293 56.642 55.300 0.081 0.000 0.471 69 M CB -1.872 30.873 32.600 0.241 0.000 1.669 69 M HN 0.419 nan 8.290 nan 0.000 0.864 70 G N 0.048 108.635 108.800 -0.355 0.000 2.572 70 G HA2 0.506 4.462 3.960 -0.007 0.000 0.261 70 G HA3 0.506 4.462 3.960 -0.007 0.000 0.261 70 G C 0.594 175.446 174.900 -0.080 0.000 1.197 70 G CA -0.687 44.092 45.100 -0.535 0.000 0.870 70 G HN 0.421 nan 8.290 nan 0.000 0.548 71 L N 0.020 121.185 121.223 -0.097 0.000 2.638 71 L HA 0.263 4.599 4.340 -0.007 0.000 0.232 71 L C 1.127 177.812 176.870 -0.309 0.000 1.099 71 L CA 0.434 55.235 54.840 -0.065 0.000 0.883 71 L CB 0.119 42.148 42.059 -0.051 0.000 1.136 71 L HN 0.686 nan 8.230 nan 0.000 0.492 72 S N -2.285 112.983 115.700 -0.720 0.000 2.661 72 S HA 0.180 4.646 4.470 -0.007 0.000 0.268 72 S C -0.945 173.074 174.600 -0.969 0.000 1.162 72 S CA -0.537 57.143 58.200 -0.867 0.000 0.817 72 S CB 1.237 64.284 63.200 -0.254 0.000 1.141 72 S HN 0.112 nan 8.310 nan 0.000 0.477 73 D N 0.130 120.235 120.400 -0.491 0.000 2.434 73 D HA 0.238 4.874 4.640 -0.007 0.000 0.232 73 D C 0.114 176.451 176.300 0.061 0.000 1.166 73 D CA -0.156 53.781 54.000 -0.105 0.000 0.830 73 D CB -0.041 40.804 40.800 0.074 0.000 0.960 73 D HN 0.393 nan 8.370 nan 0.000 0.497 74 S N 0.597 116.326 115.700 0.049 0.000 2.420 74 S HA 0.502 4.968 4.470 -0.007 0.000 0.313 74 S C -0.807 173.905 174.600 0.187 0.000 1.079 74 S CA -0.773 57.498 58.200 0.117 0.000 1.104 74 S CB 0.030 63.280 63.200 0.082 0.000 0.969 74 S HN 0.165 nan 8.310 nan 0.000 0.471 75 I N 5.700 126.393 120.570 0.205 0.000 2.468 75 I HA 0.397 4.563 4.170 -0.007 0.000 0.284 75 I C 0.491 176.644 176.117 0.060 0.000 1.038 75 I CA -0.210 61.200 61.300 0.183 0.000 1.083 75 I CB 1.676 39.778 38.000 0.170 0.000 1.223 75 I HN 0.758 nan 8.210 nan 0.000 0.443 76 R N 2.811 123.319 120.500 0.013 0.000 2.476 76 R HA 0.248 4.584 4.340 -0.007 0.000 0.276 76 R C -0.058 176.172 176.300 -0.116 0.000 0.941 76 R CA -0.019 56.008 56.100 -0.121 0.000 1.088 76 R CB 0.768 31.005 30.300 -0.106 0.000 1.216 76 R HN 0.714 nan 8.270 nan 0.000 0.533 77 S N -0.686 115.021 115.700 0.011 0.000 2.567 77 S HA 0.613 5.079 4.470 -0.007 0.000 0.270 77 S C -0.798 174.040 174.600 0.397 0.000 1.152 77 S CA -1.032 57.209 58.200 0.068 0.000 0.835 77 S CB 1.566 64.637 63.200 -0.216 0.000 1.115 77 S HN 0.246 nan 8.310 nan 0.000 0.459 78 C N -0.289 119.341 119.300 0.551 0.000 3.285 78 C HA 0.969 5.425 4.460 -0.007 0.000 0.325 78 C C -0.448 174.987 174.990 0.740 0.000 1.304 78 C CA -0.427 59.021 59.018 0.716 0.000 1.319 78 C CB 0.448 28.577 27.740 0.648 0.000 1.640 78 C HN 2.020 nan 8.230 nan 0.000 0.477 79 C N 2.080 121.787 119.300 0.678 0.000 2.880 79 C HA 0.769 5.225 4.460 -0.007 0.000 0.320 79 C C -0.865 174.192 174.990 0.110 0.000 1.176 79 C CA -0.465 58.756 59.018 0.338 0.000 1.390 79 C CB 0.554 28.295 27.740 0.001 0.000 1.846 79 C HN 1.455 nan 8.230 nan 0.000 0.478 80 L N 4.197 125.192 121.223 -0.380 0.000 2.315 80 L HA 0.557 4.893 4.340 -0.007 0.000 0.283 80 L C 0.069 176.681 176.870 -0.431 0.000 1.089 80 L CA -0.386 53.859 54.840 -0.991 0.000 0.833 80 L CB 0.117 41.493 42.059 -1.139 0.000 1.170 80 L HN 0.701 nan 8.230 nan 0.000 0.442 81 I N 7.972 128.351 120.570 -0.317 0.000 2.505 81 I HA 0.133 4.299 4.170 -0.007 0.000 0.287 81 I C -1.692 174.351 176.117 -0.124 0.000 1.104 81 I CA -1.572 59.657 61.300 -0.119 0.000 1.387 81 I CB 0.188 38.194 38.000 0.011 0.000 1.404 81 I HN 0.546 nan 8.210 nan 0.000 0.528 82 P HA 0.030 nan 4.420 nan 0.000 0.258 82 P C -2.226 175.066 177.300 -0.012 0.000 1.172 82 P CA -0.514 62.553 63.100 -0.055 0.000 0.762 82 P CB -0.251 31.432 31.700 -0.029 0.000 0.764 83 P HA 0.004 nan 4.420 nan 0.000 0.270 83 P C -0.600 176.749 177.300 0.081 0.000 1.221 83 P CA 0.531 63.646 63.100 0.025 0.000 0.788 83 P CB 0.414 32.112 31.700 -0.004 0.000 0.904 84 H N -0.217 118.829 119.070 -0.040 0.000 2.966 84 H HA 0.358 4.910 4.556 -0.006 0.000 0.347 84 H C -1.142 174.131 175.328 -0.091 0.000 1.048 84 H CA -0.536 55.450 56.048 -0.103 0.000 1.295 84 H CB 1.589 31.223 29.762 -0.213 0.000 1.744 84 H HN 0.451 nan 8.280 nan 0.000 0.513 85 S N 3.154 118.475 115.700 -0.632 0.000 2.638 85 S HA 0.819 5.285 4.470 -0.007 0.000 0.298 85 S C 0.639 174.842 174.600 -0.661 0.000 1.111 85 S CA 0.198 58.128 58.200 -0.451 0.000 1.027 85 S CB 2.151 65.202 63.200 -0.247 0.000 1.064 85 S HN 1.239 nan 8.310 nan 0.000 0.525 86 G N 0.673 109.293 108.800 -0.301 0.000 2.545 86 G HA2 0.374 4.330 3.960 -0.007 0.000 0.216 86 G HA3 0.374 4.330 3.960 -0.007 0.000 0.216 86 G C -0.064 174.805 174.900 -0.051 0.000 1.314 86 G CA -0.189 44.800 45.100 -0.185 0.000 0.906 86 G HN 1.820 nan 8.290 nan 0.000 0.563 87 A N -1.064 121.784 122.820 0.046 0.000 2.256 87 A HA 0.843 5.159 4.320 -0.007 0.000 0.318 87 A C -0.829 176.892 177.584 0.227 0.000 1.103 87 A CA -0.267 51.887 52.037 0.195 0.000 0.860 87 A CB 0.825 19.922 19.000 0.162 0.000 1.182 87 A HN 1.262 nan 8.150 nan 0.000 0.501 88 Y N -0.264 120.136 120.300 0.168 0.000 2.409 88 Y HA 0.734 5.280 4.550 -0.007 0.000 0.339 88 Y C 0.530 176.674 175.900 0.408 0.000 1.033 88 Y CA -0.350 57.872 58.100 0.204 0.000 1.094 88 Y CB 1.671 40.023 38.460 -0.181 0.000 1.210 88 Y HN 0.789 nan 8.280 nan 0.000 0.456 89 R N 3.904 124.783 120.500 0.632 0.000 2.594 89 R HA 0.741 5.077 4.340 -0.007 0.000 0.265 89 R C -1.808 174.581 176.300 0.148 0.000 1.070 89 R CA -0.746 55.583 56.100 0.382 0.000 0.909 89 R CB 1.787 32.214 30.300 0.211 0.000 1.243 89 R HN 0.927 nan 8.270 nan 0.000 0.455 90 M N 1.276 120.823 119.600 -0.088 0.000 2.562 90 M HA 0.495 4.971 4.480 -0.007 0.000 0.281 90 M C -2.045 174.115 176.300 -0.233 0.000 1.195 90 M CA -0.928 54.210 55.300 -0.270 0.000 0.888 90 M CB 2.623 34.806 32.600 -0.694 0.000 1.731 90 M HN 0.369 nan 8.290 nan 0.000 0.493 91 K N 3.398 123.685 120.400 -0.189 0.000 2.292 91 K HA 0.750 5.066 4.320 -0.007 0.000 0.257 91 K C -0.948 175.448 176.600 -0.340 0.000 0.940 91 K CA -0.738 55.394 56.287 -0.259 0.000 0.811 91 K CB 2.492 34.882 32.500 -0.184 0.000 1.120 91 K HN 0.792 nan 8.250 nan 0.000 0.428 92 I N -0.599 119.654 120.570 -0.529 0.000 2.525 92 I HA 0.525 4.691 4.170 -0.007 0.000 0.301 92 I C -1.273 174.507 176.117 -0.562 0.000 0.992 92 I CA -0.859 60.172 61.300 -0.450 0.000 1.162 92 I CB 0.877 38.520 38.000 -0.595 0.000 1.332 92 I HN 0.435 nan 8.210 nan 0.000 0.458 93 Y N 2.490 122.729 120.300 -0.101 0.000 2.499 93 Y HA 0.322 4.868 4.550 -0.007 0.000 0.347 93 Y C 0.348 176.268 175.900 0.035 0.000 0.987 93 Y CA -0.959 57.126 58.100 -0.025 0.000 1.044 93 Y CB 1.423 39.893 38.460 0.017 0.000 1.245 93 Y HN 0.662 nan 8.280 nan 0.000 0.461 94 D N 0.157 120.676 120.400 0.198 0.000 2.325 94 D HA 0.100 4.736 4.640 -0.007 0.000 0.225 94 D C 0.092 176.539 176.300 0.245 0.000 1.096 94 D CA 0.262 54.392 54.000 0.216 0.000 0.844 94 D CB 0.376 41.258 40.800 0.138 0.000 0.925 94 D HN 0.277 nan 8.370 nan 0.000 0.513 95 R N 0.677 121.308 120.500 0.219 0.000 2.836 95 R HA 0.276 4.612 4.340 -0.007 0.000 0.269 95 R C -0.562 175.820 176.300 0.137 0.000 1.010 95 R CA -0.562 55.590 56.100 0.087 0.000 0.930 95 R CB 1.340 31.664 30.300 0.041 0.000 1.218 95 R HN 0.109 nan 8.270 nan 0.000 0.473 96 D N 0.250 120.682 120.400 0.054 0.000 2.451 96 D HA 0.094 4.730 4.640 -0.007 0.000 0.259 96 D C -0.071 176.202 176.300 -0.045 0.000 1.201 96 D CA -0.278 53.750 54.000 0.047 0.000 1.028 96 D CB 0.420 41.227 40.800 0.012 0.000 1.095 96 D HN 0.374 nan 8.370 nan 0.000 0.539 97 E N -0.909 119.246 120.200 -0.074 0.000 2.660 97 E HA -0.217 4.129 4.350 -0.007 0.000 0.260 97 E C 0.310 176.778 176.600 -0.220 0.000 1.122 97 E CA 0.746 57.073 56.400 -0.121 0.000 0.755 97 E CB -1.639 28.002 29.700 -0.098 0.000 1.345 97 E HN 0.655 nan 8.360 nan 0.000 0.421 98 L N -2.728 118.272 121.223 -0.372 0.000 3.898 98 L HA -0.303 4.033 4.340 -0.007 0.000 0.407 98 L C 0.816 177.326 176.870 -0.599 0.000 1.207 98 L CA 1.164 55.452 54.840 -0.921 0.000 0.931 98 L CB -1.484 40.123 42.059 -0.752 0.000 2.014 98 L HN 0.178 nan 8.230 nan 0.000 0.858 99 R N 0.138 120.503 120.500 -0.226 0.000 2.607 99 R HA 0.745 5.081 4.340 -0.007 0.000 0.261 99 R C 0.930 177.299 176.300 0.116 0.000 1.051 99 R CA 0.130 56.208 56.100 -0.036 0.000 1.110 99 R CB 1.286 31.567 30.300 -0.031 0.000 1.158 99 R HN 0.198 nan 8.270 nan 0.000 0.543 100 G N 0.632 109.503 108.800 0.118 0.000 2.681 100 G HA2 -0.287 3.669 3.960 -0.007 0.000 0.220 100 G HA3 -0.287 3.669 3.960 -0.007 0.000 0.220 100 G C -0.813 174.189 174.900 0.171 0.000 1.353 100 G CA -0.497 44.685 45.100 0.136 0.000 0.872 100 G HN 0.606 nan 8.290 nan 0.000 0.557 101 Q N -0.221 119.644 119.800 0.109 0.000 2.289 101 Q HA 0.399 4.735 4.340 -0.007 0.000 0.273 101 Q C 0.554 176.527 176.000 -0.045 0.000 1.029 101 Q CA -0.110 55.723 55.803 0.050 0.000 0.896 101 Q CB 0.347 29.109 28.738 0.040 0.000 1.182 101 Q HN 0.640 nan 8.270 nan 0.000 0.385 102 M N 2.665 122.186 119.600 -0.131 0.000 2.363 102 M HA 0.377 4.853 4.480 -0.007 0.000 0.343 102 M C -1.326 174.802 176.300 -0.286 0.000 1.165 102 M CA -0.006 55.035 55.300 -0.431 0.000 1.046 102 M CB 1.684 34.069 32.600 -0.358 0.000 1.648 102 M HN 0.607 nan 8.290 nan 0.000 0.452 103 S N 2.873 118.345 115.700 -0.380 0.000 2.541 103 S HA 0.481 4.947 4.470 -0.007 0.000 0.280 103 S C -1.115 173.371 174.600 -0.190 0.000 1.112 103 S CA -0.827 57.257 58.200 -0.193 0.000 0.925 103 S CB 2.091 65.172 63.200 -0.199 0.000 1.067 103 S HN 0.595 nan 8.310 nan 0.000 0.479 104 E N 1.398 121.583 120.200 -0.026 0.000 2.266 104 E HA 0.475 4.821 4.350 -0.007 0.000 0.277 104 E C -1.177 175.482 176.600 0.098 0.000 1.018 104 E CA -0.655 55.745 56.400 -0.000 0.000 0.840 104 E CB 1.927 31.646 29.700 0.033 0.000 1.082 104 E HN 0.325 nan 8.360 nan 0.000 0.395 105 L N 2.171 123.431 121.223 0.061 0.000 2.439 105 L HA 0.266 4.602 4.340 -0.007 0.000 0.270 105 L C 0.326 177.339 176.870 0.238 0.000 0.972 105 L CA -0.039 54.896 54.840 0.159 0.000 0.836 105 L CB 1.771 43.883 42.059 0.089 0.000 1.255 105 L HN 0.544 nan 8.230 nan 0.000 0.404 106 T N -1.064 113.674 114.554 0.306 0.000 3.091 106 T HA 0.404 4.750 4.350 -0.007 0.000 0.277 106 T C -0.121 174.781 174.700 0.337 0.000 0.996 106 T CA 0.129 62.449 62.100 0.367 0.000 0.897 106 T CB -0.195 68.810 68.868 0.228 0.000 1.109 106 T HN 0.608 nan 8.240 nan 0.000 0.534 107 D N -0.525 120.074 120.400 0.333 0.000 2.677 107 D HA 0.278 4.914 4.640 -0.007 0.000 0.298 107 D C -1.530 174.900 176.300 0.217 0.000 1.250 107 D CA -0.569 53.523 54.000 0.154 0.000 0.888 107 D CB 0.424 41.276 40.800 0.087 0.000 1.397 107 D HN -0.113 nan 8.370 nan 0.000 0.461 108 D N -0.539 119.914 120.400 0.090 0.000 2.378 108 D HA 0.265 4.901 4.640 -0.007 0.000 0.238 108 D C -0.344 176.083 176.300 0.212 0.000 1.180 108 D CA 0.155 54.259 54.000 0.172 0.000 0.895 108 D CB 0.947 41.824 40.800 0.127 0.000 1.192 108 D HN 0.428 nan 8.370 nan 0.000 0.438 109 C N 2.861 122.325 119.300 0.274 0.000 2.571 109 C HA 0.294 4.751 4.460 -0.007 0.000 0.343 109 C C 1.383 176.431 174.990 0.096 0.000 1.082 109 C CA -0.616 58.497 59.018 0.159 0.000 1.339 109 C CB -1.051 26.806 27.740 0.195 0.000 1.893 109 C HN 0.658 nan 8.230 nan 0.000 0.445 110 L N 3.223 124.406 121.223 -0.067 0.000 2.291 110 L HA 0.115 4.451 4.340 -0.007 0.000 0.214 110 L C 1.308 178.064 176.870 -0.189 0.000 1.120 110 L CA 1.215 55.880 54.840 -0.291 0.000 0.799 110 L CB -0.043 41.839 42.059 -0.295 0.000 0.925 110 L HN 0.715 nan 8.230 nan 0.000 0.446 111 S N -1.533 114.112 115.700 -0.092 0.000 2.673 111 S HA 0.240 4.706 4.470 -0.007 0.000 0.256 111 S C 0.660 175.253 174.600 -0.012 0.000 1.141 111 S CA -0.597 57.572 58.200 -0.052 0.000 1.109 111 S CB 1.384 64.546 63.200 -0.064 0.000 1.101 111 S HN -0.094 nan 8.310 nan 0.000 0.471 112 V N 4.462 124.422 119.914 0.076 0.000 2.490 112 V HA -0.144 3.972 4.120 -0.007 0.000 0.250 112 V C 2.706 178.895 176.094 0.158 0.000 1.061 112 V CA 2.382 64.809 62.300 0.212 0.000 1.064 112 V CB -0.557 31.404 31.823 0.229 0.000 0.670 112 V HN 0.847 nan 8.190 nan 0.000 0.461 113 Q N 0.958 120.806 119.800 0.081 0.000 2.020 113 Q HA -0.237 4.099 4.340 -0.007 0.000 0.202 113 Q C 1.857 177.901 176.000 0.074 0.000 0.982 113 Q CA 2.578 58.423 55.803 0.071 0.000 0.838 113 Q CB -0.668 28.093 28.738 0.038 0.000 0.899 113 Q HN 0.693 nan 8.270 nan 0.000 0.423 114 D N -0.835 119.572 120.400 0.011 0.000 2.084 114 D HA -0.208 4.428 4.640 -0.007 0.000 0.194 114 D C 1.952 178.198 176.300 -0.090 0.000 0.990 114 D CA 1.702 55.689 54.000 -0.022 0.000 0.826 114 D CB -0.209 40.558 40.800 -0.055 0.000 0.971 114 D HN 0.200 nan 8.370 nan 0.000 0.453 115 R N -0.849 119.516 120.500 -0.224 0.000 2.073 115 R HA -0.045 4.291 4.340 -0.007 0.000 0.234 115 R C 1.597 177.574 176.300 -0.538 0.000 1.134 115 R CA 1.659 57.458 56.100 -0.502 0.000 0.952 115 R CB -0.670 29.094 30.300 -0.894 0.000 0.850 115 R HN 0.305 nan 8.270 nan 0.000 0.433 116 F N -1.922 118.054 119.950 0.044 0.000 2.704 116 F HA 0.281 4.804 4.527 -0.006 0.000 0.304 116 F C 0.158 176.039 175.800 0.134 0.000 1.094 116 F CA 0.110 58.144 58.000 0.055 0.000 1.275 116 F CB -0.187 38.824 39.000 0.017 0.000 1.073 116 F HN 0.181 nan 8.300 nan 0.000 0.586 117 H N 0.788 119.928 119.070 0.116 0.000 2.826 117 H HA -0.140 4.413 4.556 -0.006 0.000 0.306 117 H C -1.043 174.348 175.328 0.105 0.000 1.235 117 H CA -0.212 55.885 56.048 0.082 0.000 1.150 117 H CB -1.588 28.210 29.762 0.061 0.000 1.409 117 H HN 0.215 nan 8.280 nan 0.000 0.420 118 L N -0.304 120.978 121.223 0.098 0.000 2.401 118 L HA 0.400 4.736 4.340 -0.007 0.000 0.266 118 L C 1.470 178.358 176.870 0.030 0.000 0.991 118 L CA 0.064 54.933 54.840 0.049 0.000 0.818 118 L CB 2.066 44.184 42.059 0.098 0.000 1.321 118 L HN 0.351 nan 8.230 nan 0.000 0.413 119 T N -2.854 111.700 114.554 -0.000 0.000 3.014 119 T HA 0.279 4.625 4.350 -0.007 0.000 0.250 119 T C 0.358 175.055 174.700 -0.005 0.000 1.060 119 T CA 0.007 62.108 62.100 0.001 0.000 1.040 119 T CB 0.248 69.110 68.868 -0.010 0.000 0.971 119 T HN 0.568 nan 8.240 nan 0.000 0.497 120 E N 0.284 120.473 120.200 -0.019 0.000 2.340 120 E HA 0.653 4.999 4.350 -0.007 0.000 0.273 120 E C -1.497 175.038 176.600 -0.109 0.000 0.891 120 E CA -0.857 55.482 56.400 -0.102 0.000 0.757 120 E CB 2.722 32.299 29.700 -0.205 0.000 1.231 120 E HN 0.216 nan 8.360 nan 0.000 0.439 121 I N 2.413 122.907 120.570 -0.127 0.000 2.410 121 I HA 0.200 4.366 4.170 -0.007 0.000 0.286 121 I C 0.511 176.666 176.117 0.063 0.000 1.009 121 I CA -0.529 60.753 61.300 -0.031 0.000 1.111 121 I CB 1.060 39.009 38.000 -0.086 0.000 1.262 121 I HN 0.598 nan 8.210 nan 0.000 0.443 122 H N 3.585 122.807 119.070 0.253 0.000 2.563 122 H HA 0.185 4.736 4.556 -0.007 0.000 0.264 122 H C 0.216 175.722 175.328 0.296 0.000 0.957 122 H CA 0.252 56.468 56.048 0.280 0.000 1.173 122 H CB 0.687 30.552 29.762 0.173 0.000 1.420 122 H HN 0.645 nan 8.280 nan 0.000 0.551 123 S N 0.313 116.263 115.700 0.418 0.000 2.586 123 S HA 0.486 4.952 4.470 -0.007 0.000 0.277 123 S C -1.343 173.483 174.600 0.376 0.000 1.131 123 S CA -1.104 57.320 58.200 0.374 0.000 0.848 123 S CB 1.689 64.984 63.200 0.158 0.000 1.091 123 S HN 0.167 nan 8.310 nan 0.000 0.453 124 L N -0.952 120.472 121.223 0.336 0.000 2.540 124 L HA 0.770 5.106 4.340 -0.007 0.000 0.256 124 L C -1.020 175.987 176.870 0.228 0.000 1.001 124 L CA -0.790 54.192 54.840 0.237 0.000 0.843 124 L CB 1.677 43.688 42.059 -0.079 0.000 1.436 124 L HN 0.931 nan 8.230 nan 0.000 0.410 125 N N 0.291 119.096 118.700 0.176 0.000 2.504 125 N HA 0.615 5.351 4.740 -0.007 0.000 0.280 125 N C -1.555 173.975 175.510 0.034 0.000 1.052 125 N CA -0.619 52.522 53.050 0.152 0.000 0.887 125 N CB 1.888 40.481 38.487 0.177 0.000 1.323 125 N HN 0.598 nan 8.380 nan 0.000 0.509 126 V N 5.381 125.322 119.914 0.044 0.000 2.405 126 V HA 0.109 4.225 4.120 -0.007 0.000 0.264 126 V C 1.381 177.507 176.094 0.054 0.000 1.048 126 V CA -0.141 62.138 62.300 -0.035 0.000 0.966 126 V CB 0.827 32.644 31.823 -0.010 0.000 1.015 126 V HN 0.739 nan 8.190 nan 0.000 0.477 127 L N 2.366 123.618 121.223 0.049 0.000 2.145 127 L HA 0.281 4.617 4.340 -0.007 0.000 0.201 127 L C 0.738 177.657 176.870 0.082 0.000 1.075 127 L CA 0.910 55.792 54.840 0.070 0.000 0.773 127 L CB 0.201 42.300 42.059 0.068 0.000 0.936 127 L HN 0.565 nan 8.230 nan 0.000 0.451 128 E N -0.163 120.106 120.200 0.114 0.000 2.292 128 E HA 0.500 4.846 4.350 -0.007 0.000 0.272 128 E C -0.396 176.155 176.600 -0.082 0.000 0.881 128 E CA 0.069 56.497 56.400 0.048 0.000 0.754 128 E CB 2.207 31.967 29.700 0.100 0.000 1.201 128 E HN 0.208 nan 8.360 nan 0.000 0.425 129 G N 1.701 110.138 108.800 -0.604 0.000 2.814 129 G HA2 -0.187 3.769 3.960 -0.007 0.000 0.677 129 G HA3 -0.187 3.769 3.960 -0.007 0.000 0.677 129 G C -0.438 174.358 174.900 -0.174 0.000 1.429 129 G CA -0.443 44.020 45.100 -1.060 0.000 0.868 129 G HN 0.411 nan 8.290 nan 0.000 0.553 130 S N -0.234 115.385 115.700 -0.135 0.000 2.565 130 S HA 0.845 5.311 4.470 -0.007 0.000 0.290 130 S C -0.698 173.925 174.600 0.038 0.000 1.150 130 S CA -0.118 58.139 58.200 0.095 0.000 1.058 130 S CB 1.013 64.232 63.200 0.031 0.000 1.032 130 S HN 0.619 nan 8.310 nan 0.000 0.510 131 W N 1.041 122.286 121.300 -0.092 0.000 3.032 131 W HA 0.623 5.279 4.660 -0.007 0.000 0.341 131 W C -1.104 175.251 176.519 -0.274 0.000 1.202 131 W CA -0.693 56.551 57.345 -0.168 0.000 1.132 131 W CB 0.592 29.966 29.460 -0.143 0.000 1.465 131 W HN 0.239 nan 8.180 nan 0.000 0.576 132 I N 2.789 123.304 120.570 -0.092 0.000 2.433 132 I HA 0.418 4.584 4.170 -0.007 0.000 0.292 132 I C -0.732 175.256 176.117 -0.215 0.000 1.001 132 I CA -1.101 60.014 61.300 -0.310 0.000 1.119 132 I CB 1.177 38.805 38.000 -0.620 0.000 1.289 132 I HN 0.364 nan 8.210 nan 0.000 0.438 133 L N 7.138 128.190 121.223 -0.284 0.000 2.307 133 L HA 0.526 4.862 4.340 -0.007 0.000 0.284 133 L C -1.502 175.264 176.870 -0.172 0.000 1.023 133 L CA -0.379 54.349 54.840 -0.186 0.000 0.810 133 L CB 1.295 43.129 42.059 -0.376 0.000 1.231 133 L HN 0.391 nan 8.230 nan 0.000 0.423 134 Y N 2.142 122.514 120.300 0.120 0.000 2.429 134 Y HA 0.216 4.763 4.550 -0.006 0.000 0.342 134 Y C 0.986 176.985 175.900 0.167 0.000 1.004 134 Y CA -0.622 57.581 58.100 0.173 0.000 1.075 134 Y CB 1.823 40.398 38.460 0.191 0.000 1.214 134 Y HN 0.703 nan 8.280 nan 0.000 0.455 135 E N 1.350 121.759 120.200 0.348 0.000 2.208 135 E HA -0.013 4.333 4.350 -0.007 0.000 0.193 135 E C -0.200 176.511 176.600 0.185 0.000 0.988 135 E CA 0.955 57.508 56.400 0.253 0.000 0.828 135 E CB 0.343 30.196 29.700 0.255 0.000 0.763 135 E HN 0.549 nan 8.360 nan 0.000 0.478 136 M N 0.844 120.564 119.600 0.199 0.000 2.705 136 M HA 0.463 4.939 4.480 -0.007 0.000 0.311 136 M C -2.461 173.881 176.300 0.070 0.000 1.214 136 M CA -2.673 52.696 55.300 0.115 0.000 0.920 136 M CB 1.701 34.358 32.600 0.095 0.000 1.687 136 M HN -0.259 nan 8.290 nan 0.000 0.481 137 P HA 0.116 nan 4.420 nan 0.000 0.272 137 P C -0.751 176.437 177.300 -0.187 0.000 1.240 137 P CA 0.043 63.095 63.100 -0.079 0.000 0.791 137 P CB 0.314 31.974 31.700 -0.067 0.000 0.978 138 N N -0.350 118.124 118.700 -0.377 0.000 2.725 138 N HA -0.218 4.518 4.740 -0.007 0.000 0.249 138 N C -0.714 174.450 175.510 -0.577 0.000 1.103 138 N CA 0.724 53.439 53.050 -0.558 0.000 0.707 138 N CB -2.083 36.235 38.487 -0.282 0.000 1.043 138 N HN 0.502 nan 8.380 nan 0.000 0.553 139 Y N -2.499 117.518 120.300 -0.472 0.000 3.234 139 Y HA -0.320 4.226 4.550 -0.007 0.000 0.207 139 Y C 0.847 176.346 175.900 -0.668 0.000 1.316 139 Y CA 0.621 57.977 58.100 -1.240 0.000 1.309 139 Y CB -2.335 35.523 38.460 -1.003 0.000 1.408 139 Y HN 0.315 nan 8.280 nan 0.000 0.544 140 R N -0.456 119.982 120.500 -0.104 0.000 2.919 140 R HA 0.791 5.127 4.340 -0.007 0.000 0.260 140 R C 0.989 177.447 176.300 0.264 0.000 1.067 140 R CA -0.677 55.495 56.100 0.120 0.000 1.003 140 R CB 2.045 32.375 30.300 0.050 0.000 1.192 140 R HN 0.502 nan 8.270 nan 0.000 0.488 141 G N 0.970 109.909 108.800 0.233 0.000 2.584 141 G HA2 -0.270 3.686 3.960 -0.007 0.000 0.229 141 G HA3 -0.270 3.686 3.960 -0.007 0.000 0.229 141 G C -0.797 174.244 174.900 0.234 0.000 1.320 141 G CA -0.659 44.570 45.100 0.214 0.000 0.891 141 G HN 0.535 nan 8.290 nan 0.000 0.573 142 R N 0.695 121.297 120.500 0.169 0.000 2.590 142 R HA 0.353 4.689 4.340 -0.007 0.000 0.274 142 R C 0.292 176.510 176.300 -0.138 0.000 1.061 142 R CA 0.395 56.504 56.100 0.014 0.000 1.081 142 R CB 0.302 30.637 30.300 0.059 0.000 0.984 142 R HN 0.619 nan 8.270 nan 0.000 0.448 143 Q N 1.949 121.493 119.800 -0.427 0.000 2.345 143 Q HA 0.440 4.776 4.340 -0.007 0.000 0.268 143 Q C -1.422 174.102 176.000 -0.792 0.000 1.054 143 Q CA -0.692 54.794 55.803 -0.529 0.000 0.835 143 Q CB 2.174 30.711 28.738 -0.335 0.000 1.339 143 Q HN 0.470 nan 8.270 nan 0.000 0.447 144 Y N 0.479 120.678 120.300 -0.167 0.000 2.396 144 Y HA 0.340 4.885 4.550 -0.008 0.000 0.332 144 Y C -0.898 174.942 175.900 -0.099 0.000 1.034 144 Y CA -1.049 57.028 58.100 -0.038 0.000 1.057 144 Y CB 1.333 39.861 38.460 0.114 0.000 1.220 144 Y HN 0.523 nan 8.280 nan 0.000 0.440 145 L N 4.812 126.102 121.223 0.113 0.000 2.367 145 L HA 0.494 4.831 4.340 -0.007 0.000 0.275 145 L C -1.227 175.710 176.870 0.113 0.000 1.129 145 L CA 0.060 54.942 54.840 0.070 0.000 0.839 145 L CB 0.240 42.375 42.059 0.127 0.000 1.133 145 L HN 0.587 nan 8.230 nan 0.000 0.453 146 L N 6.301 127.543 121.223 0.032 0.000 2.325 146 L HA 0.592 4.928 4.340 -0.007 0.000 0.281 146 L C 0.047 176.998 176.870 0.134 0.000 1.004 146 L CA -0.611 54.217 54.840 -0.019 0.000 0.823 146 L CB 1.459 43.340 42.059 -0.297 0.000 1.236 146 L HN 0.653 nan 8.230 nan 0.000 0.415 147 R N 2.617 123.277 120.500 0.267 0.000 2.720 147 R HA 0.499 4.836 4.340 -0.007 0.000 0.272 147 R C -2.466 173.984 176.300 0.250 0.000 0.991 147 R CA -1.968 54.260 56.100 0.214 0.000 1.010 147 R CB 1.608 32.010 30.300 0.170 0.000 1.141 147 R HN 0.254 nan 8.270 nan 0.000 0.494 148 P HA 0.041 nan 4.420 nan 0.000 0.262 148 P C -0.420 176.972 177.300 0.155 0.000 1.182 148 P CA 0.695 63.878 63.100 0.138 0.000 0.761 148 P CB 0.588 32.331 31.700 0.072 0.000 0.795 149 G N 1.778 110.683 108.800 0.175 0.000 2.368 149 G HA2 0.040 3.996 3.960 -0.007 0.000 0.302 149 G HA3 0.040 3.996 3.960 -0.007 0.000 0.302 149 G C -1.624 173.370 174.900 0.157 0.000 1.329 149 G CA -0.807 44.357 45.100 0.107 0.000 0.935 149 G HN 0.399 nan 8.290 nan 0.000 0.590 150 E N -0.690 119.518 120.200 0.013 0.000 2.301 150 E HA 0.536 4.882 4.350 -0.007 0.000 0.275 150 E C -1.312 175.238 176.600 -0.082 0.000 1.030 150 E CA -0.301 56.127 56.400 0.046 0.000 0.852 150 E CB 1.265 30.953 29.700 -0.020 0.000 1.060 150 E HN 0.374 nan 8.360 nan 0.000 0.401 151 Y N 1.452 121.797 120.300 0.075 0.000 2.681 151 Y HA 0.234 4.779 4.550 -0.007 0.000 0.347 151 Y C 0.642 176.608 175.900 0.109 0.000 1.029 151 Y CA -0.498 57.690 58.100 0.146 0.000 1.279 151 Y CB 0.817 39.481 38.460 0.341 0.000 1.096 151 Y HN 0.438 nan 8.280 nan 0.000 0.580 152 R N 1.330 121.870 120.500 0.066 0.000 2.235 152 R HA 0.091 4.427 4.340 -0.007 0.000 0.213 152 R C 0.045 176.325 176.300 -0.033 0.000 1.059 152 R CA 0.752 56.849 56.100 -0.005 0.000 0.997 152 R CB 0.202 30.458 30.300 -0.073 0.000 0.884 152 R HN 0.488 nan 8.270 nan 0.000 0.462 153 R N -0.639 119.799 120.500 -0.103 0.000 2.710 153 R HA 0.124 4.460 4.340 -0.007 0.000 0.270 153 R C 0.195 176.124 176.300 -0.618 0.000 1.021 153 R CA -0.739 55.188 56.100 -0.289 0.000 0.889 153 R CB 0.279 30.342 30.300 -0.395 0.000 1.243 153 R HN -0.075 nan 8.270 nan 0.000 0.464 154 F N 0.355 119.835 119.950 -0.783 0.000 2.449 154 F HA 0.037 4.559 4.527 -0.009 0.000 0.299 154 F C 1.090 176.124 175.800 -1.276 0.000 1.092 154 F CA 0.765 57.761 58.000 -1.674 0.000 1.446 154 F CB -0.535 37.924 39.000 -0.902 0.000 1.084 154 F HN 0.363 nan 8.300 nan 0.000 0.567 155 L N 0.529 121.203 121.223 -0.914 0.000 2.156 155 L HA -0.137 4.199 4.340 -0.007 0.000 0.208 155 L C 2.091 178.759 176.870 -0.337 0.000 1.095 155 L CA 1.121 55.644 54.840 -0.527 0.000 0.770 155 L CB -0.800 40.967 42.059 -0.487 0.000 0.914 155 L HN 0.149 nan 8.230 nan 0.000 0.439 156 D N 0.033 120.241 120.400 -0.320 0.000 2.218 156 D HA -0.199 4.437 4.640 -0.007 0.000 0.204 156 D C 1.613 178.070 176.300 0.263 0.000 0.976 156 D CA 1.519 55.489 54.000 -0.051 0.000 0.853 156 D CB -0.035 40.765 40.800 -0.001 0.000 0.939 156 D HN 0.656 nan 8.370 nan 0.000 0.481 157 W N -0.536 120.898 121.300 0.224 0.000 3.127 157 W HA 0.473 5.130 4.660 -0.005 0.000 0.344 157 W C 1.137 177.699 176.519 0.071 0.000 1.151 157 W CA 0.038 57.499 57.345 0.193 0.000 1.765 157 W CB -0.126 29.346 29.460 0.020 0.000 1.085 157 W HN -0.038 nan 8.180 nan 0.000 0.596 158 G N 0.493 109.290 108.800 -0.005 0.000 2.176 158 G HA2 -0.092 3.864 3.960 -0.007 0.000 0.253 158 G HA3 -0.092 3.864 3.960 -0.007 0.000 0.253 158 G C 0.551 175.455 174.900 0.007 0.000 0.979 158 G CA -0.148 44.998 45.100 0.076 0.000 0.641 158 G HN 0.836 nan 8.290 nan 0.000 0.530 159 A N 0.185 122.773 122.820 -0.387 0.000 2.332 159 A HA 0.752 5.068 4.320 -0.007 0.000 0.258 159 A C -0.452 177.120 177.584 -0.019 0.000 1.087 159 A CA -0.452 51.407 52.037 -0.297 0.000 0.802 159 A CB 0.711 19.436 19.000 -0.459 0.000 1.042 159 A HN 0.064 nan 8.150 nan 0.000 0.489 160 P HA 0.072 nan 4.420 nan 0.000 0.236 160 P C -0.513 176.581 177.300 -0.342 0.000 1.177 160 P CA 0.949 64.042 63.100 -0.012 0.000 0.773 160 P CB 0.053 31.778 31.700 0.041 0.000 0.878 161 N N -2.766 115.423 118.700 -0.851 0.000 3.339 161 N HA 0.408 5.144 4.740 -0.007 0.000 0.275 161 N C -0.538 174.166 175.510 -1.342 0.000 1.514 161 N CA -0.686 51.484 53.050 -1.466 0.000 0.879 161 N CB -0.226 37.931 38.487 -0.550 0.000 1.557 161 N HN -0.266 nan 8.380 nan 0.000 0.524 162 A N -1.140 121.173 122.820 -0.844 0.000 2.379 162 A HA 0.225 4.541 4.320 -0.007 0.000 0.236 162 A C -0.197 177.294 177.584 -0.155 0.000 1.272 162 A CA -0.173 51.667 52.037 -0.328 0.000 0.886 162 A CB -0.602 18.152 19.000 -0.409 0.000 0.962 162 A HN 0.427 nan 8.150 nan 0.000 0.504 163 K N 0.367 120.689 120.400 -0.131 0.000 2.368 163 K HA 0.420 4.736 4.320 -0.007 0.000 0.282 163 K C -1.057 175.563 176.600 0.034 0.000 1.035 163 K CA 0.129 56.393 56.287 -0.039 0.000 0.973 163 K CB 1.224 33.712 32.500 -0.020 0.000 0.957 163 K HN 0.052 nan 8.250 nan 0.000 0.474 164 V N 1.914 121.846 119.914 0.031 0.000 2.623 164 V HA 0.261 4.377 4.120 -0.007 0.000 0.304 164 V C 0.682 176.818 176.094 0.070 0.000 1.054 164 V CA -0.643 61.685 62.300 0.048 0.000 0.882 164 V CB 1.796 33.601 31.823 -0.030 0.000 1.002 164 V HN 1.047 nan 8.190 nan 0.000 0.424 165 G N 2.747 111.614 108.800 0.113 0.000 2.673 165 G HA2 0.379 4.336 3.960 -0.007 0.000 0.208 165 G HA3 0.379 4.336 3.960 -0.007 0.000 0.208 165 G C 0.346 175.307 174.900 0.103 0.000 1.128 165 G CA 0.812 45.971 45.100 0.098 0.000 0.805 165 G HN 0.880 nan 8.290 nan 0.000 0.526 166 S N -1.056 114.754 115.700 0.183 0.000 2.565 166 S HA 0.722 5.188 4.470 -0.007 0.000 0.269 166 S C -1.457 173.374 174.600 0.384 0.000 1.153 166 S CA -0.820 57.512 58.200 0.219 0.000 0.835 166 S CB 1.880 65.118 63.200 0.063 0.000 1.122 166 S HN 0.089 nan 8.310 nan 0.000 0.462 167 L N 1.201 122.662 121.223 0.397 0.000 2.386 167 L HA 0.704 5.040 4.340 -0.007 0.000 0.271 167 L C -0.230 176.926 176.870 0.476 0.000 0.993 167 L CA -0.618 54.455 54.840 0.388 0.000 0.819 167 L CB 2.206 44.413 42.059 0.247 0.000 1.294 167 L HN 0.776 nan 8.230 nan 0.000 0.414 168 R N 2.368 123.077 120.500 0.348 0.000 2.575 168 R HA 0.504 4.840 4.340 -0.007 0.000 0.293 168 R C -0.872 175.316 176.300 -0.186 0.000 0.983 168 R CA -0.813 55.289 56.100 0.004 0.000 0.887 168 R CB 1.840 31.940 30.300 -0.334 0.000 1.184 168 R HN 0.599 nan 8.270 nan 0.000 0.445 169 R N 1.824 121.976 120.500 -0.580 0.000 2.543 169 R HA 0.172 4.508 4.340 -0.007 0.000 0.277 169 R C -0.406 175.482 176.300 -0.686 0.000 1.074 169 R CA -0.315 55.096 56.100 -1.147 0.000 1.076 169 R CB 1.070 30.361 30.300 -1.681 0.000 0.993 169 R HN 0.242 nan 8.270 nan 0.000 0.459 170 V N 6.024 125.650 119.914 -0.480 0.000 2.389 170 V HA 0.253 4.369 4.120 -0.007 0.000 0.264 170 V C 0.320 176.403 176.094 -0.019 0.000 1.049 170 V CA 0.200 62.383 62.300 -0.196 0.000 0.932 170 V CB 0.240 32.010 31.823 -0.088 0.000 1.011 170 V HN 0.750 nan 8.190 nan 0.000 0.475 171 M N 2.747 122.358 119.600 0.018 0.000 2.644 171 M HA 0.948 5.424 4.480 -0.007 0.000 0.273 171 M C -0.745 175.602 176.300 0.078 0.000 1.253 171 M CA -0.400 54.936 55.300 0.059 0.000 0.852 171 M CB 2.330 34.910 32.600 -0.034 0.000 1.708 171 M HN 0.478 nan 8.290 nan 0.000 0.471 172 D N 0.000 120.439 120.400 0.065 0.000 6.856 172 D HA 0.000 4.636 4.640 -0.007 0.000 0.175 172 D CA 0.000 nan 54.000 nan 0.000 0.868 172 D CB 0.000 nan 40.800 nan 0.000 0.688 172 D HN 0.000 nan 8.370 nan 0.000 0.683