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 1kyi_1_P DATA FIRST_RESID 1 DATA SEQUENCE TTIVSVRRNG QVVVGGDGQV SLGNTVMKGN ARKVRRLYNG KVLAGFAGGT DATA SEQUENCE ADAFTLFELF ERKLEMHQGH LLKSAVELAK DWRTDRALRK LEAMLIVADE DATA SEQUENCE KESLIITGIG DVVQPEEDQI LAIGSGGNYA LSAARALVEN TELSAHEIVE DATA SEQUENCE KSLRIAGDIC VFTNTNFTIE ELP 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.704 174.700 0.006 0.000 1.109 1 T CA 0.000 62.090 62.100 -0.017 0.000 1.349 1 T CB 0.000 68.818 68.868 -0.083 0.000 0.612 2 T N 1.755 116.311 114.554 0.003 0.000 2.965 2 T HA 0.596 4.946 4.350 0.000 0.000 0.306 2 T C -1.115 173.565 174.700 -0.033 0.000 0.991 2 T CA -0.613 61.487 62.100 0.001 0.000 1.001 2 T CB 0.541 69.440 68.868 0.052 0.000 0.984 2 T HN 0.524 nan 8.240 nan 0.000 0.446 3 I N 3.728 124.260 120.570 -0.063 0.000 2.410 3 I HA 0.592 4.762 4.170 0.000 0.000 0.286 3 I C -0.341 175.730 176.117 -0.076 0.000 1.009 3 I CA -0.975 60.275 61.300 -0.084 0.000 1.111 3 I CB 1.446 39.384 38.000 -0.105 0.000 1.262 3 I HN 0.354 nan 8.210 nan 0.000 0.443 4 V N 5.460 125.324 119.914 -0.083 0.000 2.876 4 V HA 0.721 4.841 4.120 0.000 0.000 0.312 4 V C -0.764 175.285 176.094 -0.075 0.000 1.085 4 V CA -0.225 62.028 62.300 -0.077 0.000 0.945 4 V CB 2.455 34.228 31.823 -0.083 0.000 1.017 4 V HN 0.810 nan 8.190 nan 0.000 0.428 5 S N 4.212 119.877 115.700 -0.057 0.000 2.733 5 S HA 0.758 5.228 4.470 0.000 0.000 0.294 5 S C -1.258 173.321 174.600 -0.035 0.000 1.149 5 S CA -0.445 57.729 58.200 -0.043 0.000 1.034 5 S CB 1.288 64.473 63.200 -0.026 0.000 1.015 5 S HN 0.768 nan 8.310 nan 0.000 0.486 6 V N 4.881 124.774 119.914 -0.035 0.000 2.769 6 V HA 0.692 4.812 4.120 0.000 0.000 0.312 6 V C 0.072 176.161 176.094 -0.009 0.000 1.058 6 V CA -0.997 61.288 62.300 -0.025 0.000 0.952 6 V CB 1.880 33.683 31.823 -0.033 0.000 1.019 6 V HN 0.838 nan 8.190 nan 0.000 0.445 7 R N 3.202 123.700 120.500 -0.003 0.000 2.507 7 R HA 0.567 4.907 4.340 0.000 0.000 0.298 7 R C -1.137 175.166 176.300 0.006 0.000 1.087 7 R CA -0.572 55.532 56.100 0.005 0.000 0.917 7 R CB 0.890 31.194 30.300 0.006 0.000 1.173 7 R HN 0.715 nan 8.270 nan 0.000 0.472 8 R N 3.486 123.993 120.500 0.010 0.000 2.533 8 R HA 0.264 4.604 4.340 0.000 0.000 0.288 8 R C -0.915 175.393 176.300 0.013 0.000 1.039 8 R CA -0.825 55.281 56.100 0.009 0.000 0.909 8 R CB 1.734 32.039 30.300 0.008 0.000 1.195 8 R HN 0.843 nan 8.270 nan 0.000 0.438 9 N N 1.285 119.991 118.700 0.010 0.000 2.726 9 N HA -0.167 4.573 4.740 0.000 0.000 0.253 9 N C 0.558 176.076 175.510 0.013 0.000 1.059 9 N CA 1.266 54.322 53.050 0.011 0.000 0.701 9 N CB -1.004 37.489 38.487 0.011 0.000 0.899 9 N HN 1.108 nan 8.380 nan 0.000 0.548 10 G N -0.657 108.150 108.800 0.013 0.000 2.233 10 G HA2 -0.344 3.616 3.960 0.000 0.000 0.270 10 G HA3 -0.344 3.616 3.960 0.000 0.000 0.270 10 G C -0.132 174.780 174.900 0.019 0.000 1.011 10 G CA 0.656 45.765 45.100 0.015 0.000 0.762 10 G HN 0.529 nan 8.290 nan 0.000 0.511 11 Q N -0.811 119.001 119.800 0.021 0.000 2.337 11 Q HA 0.648 4.988 4.340 0.000 0.000 0.266 11 Q C -0.469 175.548 176.000 0.029 0.000 1.023 11 Q CA -0.623 55.196 55.803 0.028 0.000 0.829 11 Q CB 2.524 31.280 28.738 0.031 0.000 1.306 11 Q HN 0.252 nan 8.270 nan 0.000 0.449 12 V N 2.967 122.903 119.914 0.036 0.000 2.380 12 V HA 0.410 4.530 4.120 0.000 0.000 0.286 12 V C -0.315 175.805 176.094 0.043 0.000 1.015 12 V CA -0.644 61.677 62.300 0.035 0.000 0.834 12 V CB 1.857 33.703 31.823 0.038 0.000 1.009 12 V HN 0.480 nan 8.190 nan 0.000 0.428 13 V N 5.060 124.993 119.914 0.032 0.000 2.769 13 V HA 0.667 4.787 4.120 0.000 0.000 0.312 13 V C -0.367 175.726 176.094 -0.002 0.000 1.058 13 V CA -0.736 61.582 62.300 0.030 0.000 0.952 13 V CB 2.347 34.182 31.823 0.020 0.000 1.019 13 V HN 0.507 nan 8.190 nan 0.000 0.445 14 V N 2.530 122.440 119.914 -0.006 0.000 2.555 14 V HA 0.689 4.809 4.120 0.000 0.000 0.283 14 V C 0.335 176.397 176.094 -0.054 0.000 1.020 14 V CA -0.084 62.200 62.300 -0.026 0.000 0.883 14 V CB 1.571 33.397 31.823 0.006 0.000 1.030 14 V HN 1.050 nan 8.190 nan 0.000 0.448 15 G N 2.399 111.138 108.800 -0.101 0.000 2.471 15 G HA2 0.876 4.836 3.960 0.000 0.000 0.332 15 G HA3 0.876 4.836 3.960 0.000 0.000 0.332 15 G C -0.257 174.577 174.900 -0.111 0.000 1.176 15 G CA -0.435 44.587 45.100 -0.130 0.000 0.949 15 G HN 1.130 nan 8.290 nan 0.000 0.488 16 G N -0.080 108.677 108.800 -0.073 0.000 2.702 16 G HA2 0.497 4.457 3.960 0.000 0.000 0.296 16 G HA3 0.497 4.457 3.960 0.000 0.000 0.296 16 G C -0.676 174.272 174.900 0.080 0.000 1.463 16 G CA -0.346 44.729 45.100 -0.043 0.000 0.890 16 G HN 0.765 nan 8.290 nan 0.000 0.534 17 D N -0.336 120.140 120.400 0.126 0.000 2.289 17 D HA 0.474 5.114 4.640 0.000 0.000 0.266 17 D C 0.739 177.054 176.300 0.025 0.000 1.243 17 D CA 0.176 54.274 54.000 0.164 0.000 1.019 17 D CB 1.261 42.139 40.800 0.130 0.000 1.126 17 D HN 0.975 nan 8.370 nan 0.000 0.541 18 G N -0.636 108.154 108.800 -0.017 0.000 4.917 18 G HA2 0.117 4.077 3.960 0.000 0.000 0.244 18 G HA3 0.117 4.077 3.960 0.000 0.000 0.244 18 G C -0.569 174.312 174.900 -0.033 0.000 1.072 18 G CA -0.406 44.672 45.100 -0.037 0.000 0.850 18 G HN 0.426 nan 8.290 nan 0.000 0.559 19 Q N 1.242 121.029 119.800 -0.021 0.000 2.368 19 Q HA 0.477 4.817 4.340 0.000 0.000 0.263 19 Q C -0.954 175.045 176.000 -0.002 0.000 1.009 19 Q CA -0.423 55.380 55.803 -0.001 0.000 0.818 19 Q CB 2.046 30.802 28.738 0.030 0.000 1.239 19 Q HN 0.074 nan 8.270 nan 0.000 0.464 20 V N 3.452 123.363 119.914 -0.005 0.000 2.368 20 V HA 0.260 4.380 4.120 0.000 0.000 0.266 20 V C -0.168 175.926 176.094 0.001 0.000 1.045 20 V CA -0.336 61.954 62.300 -0.017 0.000 0.899 20 V CB 1.077 32.893 31.823 -0.012 0.000 1.006 20 V HN 0.696 nan 8.190 nan 0.000 0.470 21 S N 5.859 121.548 115.700 -0.019 0.000 2.489 21 S HA 0.712 5.182 4.470 0.000 0.000 0.291 21 S C -0.532 174.046 174.600 -0.037 0.000 1.151 21 S CA -0.484 57.719 58.200 0.005 0.000 1.082 21 S CB 1.599 64.801 63.200 0.003 0.000 1.019 21 S HN 0.583 nan 8.310 nan 0.000 0.492 22 L N 3.312 124.541 121.223 0.009 0.000 2.377 22 L HA 0.701 5.041 4.340 0.000 0.000 0.270 22 L C 0.543 177.430 176.870 0.029 0.000 0.991 22 L CA 0.798 55.638 54.840 -0.001 0.000 0.851 22 L CB 0.081 42.146 42.059 0.009 0.000 1.218 22 L HN 0.920 nan 8.230 nan 0.000 0.420 23 G N 4.574 113.384 108.800 0.016 0.000 2.556 23 G HA2 -0.351 3.609 3.960 0.000 0.000 0.283 23 G HA3 -0.351 3.609 3.960 0.000 0.000 0.283 23 G C 0.490 175.481 174.900 0.151 0.000 1.177 23 G CA 0.431 45.565 45.100 0.057 0.000 0.978 23 G HN 0.697 nan 8.290 nan 0.000 0.554 24 N N 2.008 120.795 118.700 0.144 0.000 2.273 24 N HA 0.230 4.970 4.740 0.000 0.000 0.231 24 N C 0.651 176.233 175.510 0.120 0.000 1.134 24 N CA 1.074 54.233 53.050 0.182 0.000 0.856 24 N CB 0.625 39.171 38.487 0.099 0.000 1.068 24 N HN 0.978 nan 8.380 nan 0.000 0.510 25 T N -2.584 112.032 114.554 0.105 0.000 2.950 25 T HA 0.562 4.912 4.350 0.000 0.000 0.288 25 T C 0.046 174.793 174.700 0.078 0.000 1.035 25 T CA -0.656 61.485 62.100 0.068 0.000 1.028 25 T CB 2.231 71.125 68.868 0.044 0.000 1.109 25 T HN -0.261 nan 8.240 nan 0.000 0.514 26 V N 3.277 123.223 119.914 0.054 0.000 2.347 26 V HA 0.311 4.431 4.120 0.000 0.000 0.280 26 V C 1.081 177.192 176.094 0.029 0.000 1.021 26 V CA -0.663 61.665 62.300 0.048 0.000 0.847 26 V CB 1.012 32.856 31.823 0.036 0.000 0.990 26 V HN 1.069 nan 8.190 nan 0.000 0.444 27 M N 3.961 123.577 119.600 0.026 0.000 2.299 27 M HA 0.248 4.728 4.480 0.000 0.000 0.264 27 M C 0.812 177.122 176.300 0.016 0.000 1.095 27 M CA 1.467 56.779 55.300 0.019 0.000 1.165 27 M CB 0.400 33.011 32.600 0.018 0.000 1.349 27 M HN 0.489 nan 8.290 nan 0.000 0.446 28 K N -0.578 119.830 120.400 0.014 0.000 2.482 28 K HA 0.406 4.726 4.320 0.000 0.000 0.251 28 K C -0.259 176.344 176.600 0.004 0.000 0.936 28 K CA -0.249 56.045 56.287 0.012 0.000 0.791 28 K CB 1.795 34.306 32.500 0.018 0.000 1.213 28 K HN 0.162 nan 8.250 nan 0.000 0.428 29 G N 2.170 110.968 108.800 -0.003 0.000 3.377 29 G HA2 -0.007 3.953 3.960 0.000 0.000 0.257 29 G HA3 -0.007 3.953 3.960 0.000 0.000 0.257 29 G C 0.277 175.161 174.900 -0.027 0.000 1.038 29 G CA -0.122 44.968 45.100 -0.016 0.000 0.809 29 G HN 0.738 nan 8.290 nan 0.000 0.526 30 N N 0.242 118.933 118.700 -0.014 0.000 2.332 30 N HA 0.308 5.048 4.740 0.000 0.000 0.190 30 N C 1.120 176.628 175.510 -0.004 0.000 1.117 30 N CA 0.399 53.441 53.050 -0.013 0.000 0.883 30 N CB -0.046 38.440 38.487 -0.002 0.000 1.089 30 N HN 0.161 nan 8.380 nan 0.000 0.480 31 A N 1.293 124.114 122.820 0.002 0.000 2.583 31 A HA -0.173 4.147 4.320 0.000 0.000 0.254 31 A C 0.103 177.680 177.584 -0.013 0.000 0.960 31 A CA 0.338 52.380 52.037 0.008 0.000 0.904 31 A CB -0.236 18.759 19.000 -0.008 0.000 0.827 31 A HN 0.406 nan 8.150 nan 0.000 0.450 32 R N 2.575 123.082 120.500 0.012 0.000 2.210 32 R HA 0.177 4.517 4.340 0.000 0.000 0.338 32 R C 0.529 176.751 176.300 -0.130 0.000 1.062 32 R CA -0.248 55.843 56.100 -0.015 0.000 0.902 32 R CB 0.825 31.154 30.300 0.048 0.000 1.050 32 R HN 0.749 nan 8.270 nan 0.000 0.461 33 K N 1.245 121.480 120.400 -0.274 0.000 2.361 33 K HA 0.116 4.436 4.320 0.000 0.000 0.194 33 K C 0.162 176.283 176.600 -0.799 0.000 1.032 33 K CA 0.387 56.261 56.287 -0.688 0.000 1.048 33 K CB 0.836 33.023 32.500 -0.522 0.000 0.842 33 K HN 0.216 nan 8.250 nan 0.000 0.526 34 V N 3.340 123.054 119.914 -0.334 0.000 2.378 34 V HA 0.292 4.412 4.120 0.000 0.000 0.288 34 V C -0.139 175.951 176.094 -0.007 0.000 1.016 34 V CA -0.845 61.356 62.300 -0.165 0.000 0.840 34 V CB 1.458 33.235 31.823 -0.076 0.000 0.994 34 V HN 0.119 nan 8.190 nan 0.000 0.431 35 R N 3.476 124.041 120.500 0.109 0.000 2.873 35 R HA 0.665 5.005 4.340 0.000 0.000 0.264 35 R C -0.536 175.951 176.300 0.312 0.000 1.026 35 R CA -0.970 55.270 56.100 0.234 0.000 1.002 35 R CB 2.072 32.556 30.300 0.306 0.000 1.174 35 R HN 0.567 nan 8.270 nan 0.000 0.488 36 R N 0.726 121.407 120.500 0.301 0.000 2.407 36 R HA 0.567 4.907 4.340 0.000 0.000 0.303 36 R C -0.371 176.101 176.300 0.286 0.000 0.981 36 R CA -0.552 55.705 56.100 0.261 0.000 0.905 36 R CB 1.211 31.619 30.300 0.179 0.000 1.099 36 R HN 0.320 nan 8.270 nan 0.000 0.459 37 L N 2.191 123.568 121.223 0.258 0.000 2.333 37 L HA 0.359 4.699 4.340 0.000 0.000 0.263 37 L C -0.664 176.344 176.870 0.229 0.000 1.014 37 L CA -1.028 53.935 54.840 0.206 0.000 0.820 37 L CB 1.483 43.661 42.059 0.198 0.000 1.352 37 L HN 0.708 nan 8.230 nan 0.000 0.421 38 Y N 4.487 124.787 120.300 0.001 0.000 3.018 38 Y HA -0.328 4.222 4.550 0.000 0.000 0.181 38 Y C 0.787 176.693 175.900 0.011 0.000 1.542 38 Y CA 0.823 58.914 58.100 -0.014 0.000 0.975 38 Y CB -1.175 37.271 38.460 -0.024 0.000 1.379 38 Y HN 0.880 nan 8.280 nan 0.000 0.423 39 N N -0.414 118.274 118.700 -0.020 0.000 2.732 39 N HA -0.234 4.506 4.740 0.000 0.000 0.250 39 N C 0.977 176.530 175.510 0.071 0.000 1.097 39 N CA 2.147 55.192 53.050 -0.008 0.000 0.812 39 N CB -1.360 37.079 38.487 -0.079 0.000 1.148 39 N HN 1.719 nan 8.380 nan 0.000 0.572 40 G N -2.369 106.503 108.800 0.121 0.000 2.148 40 G HA2 -0.206 3.754 3.960 0.000 0.000 0.203 40 G HA3 -0.206 3.754 3.960 0.000 0.000 0.203 40 G C 0.846 175.831 174.900 0.142 0.000 0.993 40 G CA 1.312 46.486 45.100 0.123 0.000 0.661 40 G HN 0.863 nan 8.290 nan 0.000 0.518 41 K N -0.719 119.796 120.400 0.192 0.000 2.186 41 K HA 0.701 5.021 4.320 0.000 0.000 0.202 41 K C 1.519 178.199 176.600 0.133 0.000 1.052 41 K CA 2.007 58.397 56.287 0.170 0.000 0.965 41 K CB -0.063 32.575 32.500 0.229 0.000 0.746 41 K HN 2.005 nan 8.250 nan 0.000 0.457 42 V N -2.308 117.705 119.914 0.164 0.000 2.876 42 V HA 0.736 4.856 4.120 0.000 0.000 0.312 42 V C -0.596 175.622 176.094 0.207 0.000 1.085 42 V CA -1.391 61.012 62.300 0.171 0.000 0.945 42 V CB 1.739 33.678 31.823 0.193 0.000 1.017 42 V HN 0.188 nan 8.190 nan 0.000 0.428 43 L N 3.484 124.821 121.223 0.190 0.000 2.322 43 L HA 0.932 5.272 4.340 0.000 0.000 0.279 43 L C 0.269 177.276 176.870 0.228 0.000 1.036 43 L CA -0.518 54.435 54.840 0.190 0.000 0.807 43 L CB 1.757 43.891 42.059 0.126 0.000 1.226 43 L HN 1.031 nan 8.230 nan 0.000 0.433 44 A N 1.893 124.878 122.820 0.276 0.000 2.408 44 A HA 0.787 5.107 4.320 0.000 0.000 0.295 44 A C -0.417 177.296 177.584 0.216 0.000 1.040 44 A CA -0.365 51.861 52.037 0.315 0.000 0.707 44 A CB 1.637 21.000 19.000 0.606 0.000 1.235 44 A HN 0.739 nan 8.150 nan 0.000 0.418 45 G N 1.281 110.148 108.800 0.112 0.000 2.530 45 G HA2 0.717 4.677 3.960 0.000 0.000 0.316 45 G HA3 0.717 4.677 3.960 0.000 0.000 0.316 45 G C -0.723 174.178 174.900 0.001 0.000 1.298 45 G CA -0.552 44.503 45.100 -0.075 0.000 0.948 45 G HN 0.958 nan 8.290 nan 0.000 0.486 46 F N 0.407 120.286 119.950 -0.118 0.000 2.598 46 F HA 0.928 5.455 4.527 0.000 0.000 0.327 46 F C 0.019 175.738 175.800 -0.136 0.000 1.057 46 F CA -2.108 55.817 58.000 -0.124 0.000 0.957 46 F CB 2.072 40.978 39.000 -0.157 0.000 1.278 46 F HN 0.729 nan 8.300 nan 0.000 0.484 47 A N 0.235 123.098 122.820 0.071 0.000 2.566 47 A HA 0.702 5.022 4.320 0.000 0.000 0.297 47 A C -0.131 177.443 177.584 -0.018 0.000 1.059 47 A CA -0.289 51.733 52.037 -0.024 0.000 0.691 47 A CB 1.040 20.002 19.000 -0.063 0.000 1.282 47 A HN 2.275 nan 8.150 nan 0.000 0.401 48 G N 0.437 109.206 108.800 -0.052 0.000 2.244 48 G HA2 0.564 4.524 3.960 0.000 0.000 0.163 48 G HA3 0.564 4.524 3.960 0.000 0.000 0.163 48 G C 1.146 176.005 174.900 -0.069 0.000 1.064 48 G CA 0.722 45.785 45.100 -0.063 0.000 0.757 48 G HN 2.957 nan 8.290 nan 0.000 0.484 49 G N 0.165 108.913 108.800 -0.088 0.000 3.038 49 G HA2 0.282 4.242 3.960 0.000 0.000 0.241 49 G HA3 0.282 4.242 3.960 0.000 0.000 0.241 49 G C 1.627 176.477 174.900 -0.084 0.000 0.968 49 G CA 0.989 46.038 45.100 -0.086 0.000 0.949 49 G HN 2.430 nan 8.290 nan 0.000 0.394 50 T N 0.854 115.336 114.554 -0.121 0.000 1.696 50 T HA -0.212 4.138 4.350 0.000 0.000 0.110 50 T C 2.728 177.370 174.700 -0.097 0.000 1.926 50 T CA 3.464 65.457 62.100 -0.179 0.000 0.857 50 T CB -1.150 67.680 68.868 -0.063 0.000 0.808 50 T HN 2.500 nan 8.240 nan 0.000 0.389 51 A N 2.500 125.345 122.820 0.041 0.000 2.018 51 A HA -0.408 3.912 4.320 0.000 0.000 0.250 51 A C 1.975 179.619 177.584 0.101 0.000 2.130 51 A CA 3.559 55.661 52.037 0.108 0.000 0.912 51 A CB -1.869 17.174 19.000 0.072 0.000 0.799 51 A HN 0.925 nan 8.150 nan 0.000 0.504 52 D N -0.533 119.900 120.400 0.055 0.000 2.133 52 D HA 0.015 4.655 4.640 0.000 0.000 0.195 52 D C 2.208 178.538 176.300 0.049 0.000 0.997 52 D CA 1.980 56.017 54.000 0.061 0.000 0.840 52 D CB -0.374 40.444 40.800 0.030 0.000 0.947 52 D HN 0.612 nan 8.370 nan 0.000 0.452 53 A N -0.224 122.586 122.820 -0.016 0.000 1.948 53 A HA -0.217 4.103 4.320 0.000 0.000 0.220 53 A C 2.072 179.574 177.584 -0.136 0.000 1.177 53 A CA 1.254 53.250 52.037 -0.067 0.000 0.636 53 A CB -0.999 17.944 19.000 -0.095 0.000 0.815 53 A HN 0.287 nan 8.150 nan 0.000 0.449 54 F N -0.178 119.682 119.950 -0.149 0.000 2.118 54 F HA -0.128 4.399 4.527 0.000 0.000 0.293 54 F C 3.068 178.868 175.800 -0.000 0.000 1.102 54 F CA 1.290 59.184 58.000 -0.178 0.000 1.247 54 F CB -0.239 38.700 39.000 -0.103 0.000 1.017 54 F HN 0.379 nan 8.300 nan 0.000 0.475 55 T N -0.545 114.155 114.554 0.243 0.000 2.929 55 T HA -0.214 4.136 4.350 0.000 0.000 0.271 55 T C 1.721 176.535 174.700 0.190 0.000 1.085 55 T CA 1.140 63.343 62.100 0.172 0.000 1.125 55 T CB -0.519 68.432 68.868 0.138 0.000 0.874 55 T HN 0.228 nan 8.240 nan 0.000 0.494 56 L N -0.595 120.752 121.223 0.207 0.000 2.179 56 L HA 0.260 4.600 4.340 0.000 0.000 0.208 56 L C 2.004 179.037 176.870 0.273 0.000 1.096 56 L CA 1.180 56.166 54.840 0.244 0.000 0.779 56 L CB -0.776 41.394 42.059 0.184 0.000 0.922 56 L HN 0.312 nan 8.230 nan 0.000 0.443 57 F N 1.126 121.109 119.950 0.055 0.000 2.084 57 F HA -0.105 4.422 4.527 0.000 0.000 0.296 57 F C 2.487 178.360 175.800 0.123 0.000 1.111 57 F CA 2.199 60.235 58.000 0.059 0.000 1.224 57 F CB -0.988 37.946 39.000 -0.110 0.000 0.991 57 F HN 0.218 nan 8.300 nan 0.000 0.471 58 E N 0.763 120.983 120.200 0.033 0.000 2.038 58 E HA -0.220 4.130 4.350 0.000 0.000 0.195 58 E C 1.914 178.479 176.600 -0.058 0.000 1.000 58 E CA 1.823 58.158 56.400 -0.108 0.000 0.803 58 E CB -1.395 28.287 29.700 -0.029 0.000 0.750 58 E HN 0.388 nan 8.360 nan 0.000 0.448 59 L N -0.890 120.356 121.223 0.038 0.000 2.261 59 L HA 0.004 4.344 4.340 0.000 0.000 0.216 59 L C 2.206 179.126 176.870 0.085 0.000 1.114 59 L CA 1.439 56.304 54.840 0.041 0.000 0.777 59 L CB -0.534 41.565 42.059 0.065 0.000 0.910 59 L HN 0.530 nan 8.230 nan 0.000 0.440 60 F N -0.704 119.218 119.950 -0.047 0.000 2.698 60 F HA 0.025 4.552 4.527 0.000 0.000 0.295 60 F C 2.277 178.023 175.800 -0.090 0.000 1.124 60 F CA 0.604 58.581 58.000 -0.039 0.000 1.426 60 F CB 0.092 39.105 39.000 0.023 0.000 1.120 60 F HN 0.177 nan 8.300 nan 0.000 0.583 61 E N 0.499 120.594 120.200 -0.175 0.000 2.042 61 E HA -0.125 4.225 4.350 0.000 0.000 0.189 61 E C 2.490 178.978 176.600 -0.186 0.000 0.974 61 E CA 1.047 57.296 56.400 -0.252 0.000 0.806 61 E CB -0.066 29.453 29.700 -0.302 0.000 0.769 61 E HN 0.271 nan 8.360 nan 0.000 0.451 62 R N 1.008 121.426 120.500 -0.136 0.000 2.303 62 R HA -0.112 4.228 4.340 0.000 0.000 0.225 62 R C 1.807 178.055 176.300 -0.087 0.000 1.114 62 R CA 1.767 57.811 56.100 -0.093 0.000 1.007 62 R CB -0.708 29.549 30.300 -0.072 0.000 0.861 62 R HN -0.036 nan 8.270 nan 0.000 0.471 63 K N -0.924 119.381 120.400 -0.158 0.000 2.354 63 K HA 0.397 4.717 4.320 0.000 0.000 0.194 63 K C 1.720 178.172 176.600 -0.248 0.000 1.045 63 K CA 0.198 56.366 56.287 -0.199 0.000 1.026 63 K CB 0.366 32.711 32.500 -0.258 0.000 0.866 63 K HN 0.368 nan 8.250 nan 0.000 0.530 64 L N 0.206 121.253 121.223 -0.293 0.000 2.145 64 L HA 0.066 4.406 4.340 0.000 0.000 0.201 64 L C 1.443 178.347 176.870 0.056 0.000 1.075 64 L CA 1.054 55.753 54.840 -0.236 0.000 0.773 64 L CB -0.101 41.767 42.059 -0.319 0.000 0.936 64 L HN 0.195 nan 8.230 nan 0.000 0.451 65 E N 0.091 120.339 120.200 0.080 0.000 2.545 65 E HA 0.380 4.730 4.350 0.000 0.000 0.271 65 E C 0.583 177.210 176.600 0.046 0.000 1.508 65 E CA 0.802 57.262 56.400 0.100 0.000 1.774 65 E CB -0.475 29.210 29.700 -0.025 0.000 1.460 65 E HN 0.406 nan 8.360 nan 0.000 0.449 66 M N -0.874 118.778 119.600 0.086 0.000 2.914 66 M HA 0.386 4.866 4.480 0.000 0.000 0.482 66 M C 0.381 176.737 176.300 0.094 0.000 1.307 66 M CA 0.426 55.776 55.300 0.083 0.000 0.894 66 M CB -0.488 32.182 32.600 0.117 0.000 1.929 66 M HN 0.419 nan 8.290 nan 0.000 0.649 67 H N -0.239 118.770 119.070 -0.102 0.000 3.192 67 H HA 0.487 5.043 4.556 0.000 0.000 0.247 67 H C 0.406 175.523 175.328 -0.353 0.000 1.203 67 H CA 0.393 56.343 56.048 -0.165 0.000 0.973 67 H CB 0.401 30.093 29.762 -0.117 0.000 2.500 67 H HN 0.699 nan 8.280 nan 0.000 0.678 68 Q N -0.119 119.581 119.800 -0.167 0.000 2.481 68 Q HA -0.233 4.107 4.340 0.000 0.000 0.272 68 Q C 1.110 176.792 176.000 -0.530 0.000 1.157 68 Q CA 0.869 56.527 55.803 -0.241 0.000 0.935 68 Q CB -1.821 26.650 28.738 -0.445 0.000 1.338 68 Q HN 0.783 nan 8.270 nan 0.000 0.494 69 G N -0.318 108.072 108.800 -0.683 0.000 2.153 69 G HA2 -0.350 3.610 3.960 0.000 0.000 0.252 69 G HA3 -0.350 3.610 3.960 0.000 0.000 0.252 69 G C -0.237 174.454 174.900 -0.348 0.000 0.994 69 G CA 0.463 44.959 45.100 -1.006 0.000 0.698 69 G HN 0.752 nan 8.290 nan 0.000 0.521 70 H N -0.050 118.885 119.070 -0.225 0.000 3.205 70 H HA 0.306 4.862 4.556 0.000 0.000 0.262 70 H C 1.800 177.075 175.328 -0.089 0.000 1.333 70 H CA -0.558 55.424 56.048 -0.110 0.000 1.499 70 H CB 0.722 30.466 29.762 -0.029 0.000 1.609 70 H HN 0.213 nan 8.280 nan 0.000 0.498 71 L N 3.133 124.387 121.223 0.051 0.000 1.987 71 L HA -0.321 4.019 4.340 0.000 0.000 0.230 71 L C 2.106 179.067 176.870 0.151 0.000 1.089 71 L CA 1.647 56.557 54.840 0.117 0.000 0.802 71 L CB -0.637 41.505 42.059 0.139 0.000 0.905 71 L HN 0.506 nan 8.230 nan 0.000 0.441 72 L N -0.184 121.099 121.223 0.100 0.000 2.021 72 L HA -0.268 4.072 4.340 0.000 0.000 0.215 72 L C 2.810 179.726 176.870 0.076 0.000 1.074 72 L CA 2.943 57.832 54.840 0.082 0.000 0.760 72 L CB -1.411 40.670 42.059 0.037 0.000 0.889 72 L HN 0.451 nan 8.230 nan 0.000 0.433 73 K N -1.559 118.881 120.400 0.067 0.000 2.057 73 K HA -0.090 4.230 4.320 0.000 0.000 0.206 73 K C 2.161 178.725 176.600 -0.059 0.000 1.050 73 K CA 1.669 57.988 56.287 0.053 0.000 0.935 73 K CB -1.383 31.207 32.500 0.150 0.000 0.715 73 K HN 0.545 nan 8.250 nan 0.000 0.439 74 S N 0.622 116.258 115.700 -0.107 0.000 2.383 74 S HA -0.030 4.440 4.470 0.000 0.000 0.229 74 S C 2.538 177.147 174.600 0.014 0.000 1.030 74 S CA 1.110 59.150 58.200 -0.266 0.000 1.002 74 S CB -0.441 62.512 63.200 -0.413 0.000 0.829 74 S HN 0.796 nan 8.310 nan 0.000 0.467 75 A N 1.497 124.471 122.820 0.257 0.000 1.851 75 A HA -0.078 4.242 4.320 0.000 0.000 0.216 75 A C 2.366 180.050 177.584 0.167 0.000 1.195 75 A CA 1.860 54.099 52.037 0.336 0.000 0.622 75 A CB -1.104 18.039 19.000 0.237 0.000 0.831 75 A HN 0.350 nan 8.150 nan 0.000 0.444 76 V N 0.262 120.234 119.914 0.097 0.000 2.490 76 V HA -0.183 3.937 4.120 0.000 0.000 0.250 76 V C 3.012 179.130 176.094 0.041 0.000 1.061 76 V CA 2.551 64.892 62.300 0.069 0.000 1.064 76 V CB -1.638 30.216 31.823 0.052 0.000 0.670 76 V HN 0.790 nan 8.190 nan 0.000 0.461 77 E N 0.255 120.443 120.200 -0.019 0.000 2.106 77 E HA -0.222 4.128 4.350 0.000 0.000 0.192 77 E C 2.075 178.651 176.600 -0.040 0.000 0.984 77 E CA 1.625 57.987 56.400 -0.064 0.000 0.806 77 E CB -0.498 29.052 29.700 -0.251 0.000 0.750 77 E HN 0.477 nan 8.360 nan 0.000 0.458 78 L N 0.328 121.555 121.223 0.007 0.000 2.072 78 L HA 0.300 4.640 4.340 0.000 0.000 0.205 78 L C 2.761 179.689 176.870 0.097 0.000 1.079 78 L CA 2.140 56.999 54.840 0.032 0.000 0.752 78 L CB -0.818 41.354 42.059 0.188 0.000 0.906 78 L HN 0.311 nan 8.230 nan 0.000 0.436 79 A N 0.004 122.950 122.820 0.211 0.000 1.908 79 A HA -0.216 4.104 4.320 0.000 0.000 0.218 79 A C 2.520 180.239 177.584 0.224 0.000 1.181 79 A CA 2.621 54.843 52.037 0.309 0.000 0.627 79 A CB -1.093 18.023 19.000 0.194 0.000 0.818 79 A HN 0.450 nan 8.150 nan 0.000 0.445 80 K N -0.333 120.129 120.400 0.104 0.000 2.360 80 K HA -0.148 4.172 4.320 0.000 0.000 0.201 80 K C 1.325 177.931 176.600 0.010 0.000 1.046 80 K CA 1.777 58.100 56.287 0.061 0.000 0.945 80 K CB -0.851 31.669 32.500 0.034 0.000 0.750 80 K HN 0.507 nan 8.250 nan 0.000 0.464 81 D N -1.632 118.720 120.400 -0.080 0.000 2.363 81 D HA -0.005 4.635 4.640 0.000 0.000 0.226 81 D C 0.958 177.055 176.300 -0.337 0.000 1.020 81 D CA 0.082 53.938 54.000 -0.240 0.000 0.892 81 D CB 0.069 40.633 40.800 -0.393 0.000 0.900 81 D HN 0.666 nan 8.370 nan 0.000 0.531 82 W N -0.070 121.239 121.300 0.014 0.000 2.968 82 W HA 0.171 4.831 4.660 0.000 0.000 0.253 82 W C 1.141 177.666 176.519 0.010 0.000 1.150 82 W CA -0.160 57.192 57.345 0.012 0.000 1.463 82 W CB 0.076 29.543 29.460 0.011 0.000 0.906 82 W HN -0.092 nan 8.180 nan 0.000 0.650 83 R N 0.898 121.527 120.500 0.216 0.000 2.404 83 R HA 0.047 4.387 4.340 0.000 0.000 0.236 83 R C 0.953 177.301 176.300 0.079 0.000 1.044 83 R CA 0.543 56.723 56.100 0.133 0.000 1.133 83 R CB -0.343 30.022 30.300 0.108 0.000 1.142 83 R HN -0.049 nan 8.270 nan 0.000 0.512 84 T N -3.347 111.245 114.554 0.064 0.000 2.893 84 T HA 0.171 4.521 4.350 0.000 0.000 0.281 84 T C 0.652 175.374 174.700 0.035 0.000 1.027 84 T CA -0.714 61.407 62.100 0.034 0.000 0.953 84 T CB 0.919 69.792 68.868 0.008 0.000 1.434 84 T HN -0.147 nan 8.240 nan 0.000 0.597 85 D N -0.085 120.328 120.400 0.022 0.000 2.091 85 D HA 0.031 4.671 4.640 0.000 0.000 0.199 85 D C 1.127 177.441 176.300 0.023 0.000 0.980 85 D CA 0.953 54.966 54.000 0.021 0.000 0.831 85 D CB -0.081 40.727 40.800 0.014 0.000 0.987 85 D HN 0.461 nan 8.370 nan 0.000 0.460 86 R N 1.038 121.546 120.500 0.013 0.000 2.296 86 R HA 0.511 4.851 4.340 0.000 0.000 0.327 86 R C -0.499 175.806 176.300 0.009 0.000 1.137 86 R CA -0.442 55.664 56.100 0.010 0.000 1.020 86 R CB 0.224 30.522 30.300 -0.003 0.000 1.110 86 R HN 0.061 nan 8.270 nan 0.000 0.499 87 A N 3.727 126.571 122.820 0.040 0.000 2.455 87 A HA 0.033 4.353 4.320 0.000 0.000 0.244 87 A C 0.149 177.747 177.584 0.023 0.000 1.099 87 A CA -0.197 51.886 52.037 0.076 0.000 0.786 87 A CB 0.307 19.395 19.000 0.147 0.000 1.051 87 A HN 0.827 nan 8.150 nan 0.000 0.508 88 L N 1.188 122.411 121.223 0.000 0.000 2.843 88 L HA 0.323 4.663 4.340 0.000 0.000 0.234 88 L C 0.773 177.759 176.870 0.193 0.000 1.264 88 L CA -0.162 54.599 54.840 -0.131 0.000 1.052 88 L CB -0.916 40.723 42.059 -0.700 0.000 1.372 88 L HN 1.098 nan 8.230 nan 0.000 0.466 89 R N 1.197 121.812 120.500 0.192 0.000 3.840 89 R HA -0.287 4.053 4.340 0.000 0.000 0.475 89 R C -0.633 175.867 176.300 0.334 0.000 0.241 89 R CA 1.997 58.226 56.100 0.214 0.000 1.492 89 R CB -0.522 29.887 30.300 0.181 0.000 1.021 89 R HN 0.358 nan 8.270 nan 0.000 0.556 90 K N -0.218 120.326 120.400 0.239 0.000 2.587 90 K HA 0.559 4.879 4.320 0.000 0.000 0.256 90 K C -1.560 175.063 176.600 0.038 0.000 0.974 90 K CA -0.347 55.996 56.287 0.092 0.000 0.855 90 K CB 1.274 33.779 32.500 0.010 0.000 1.292 90 K HN 0.320 nan 8.250 nan 0.000 0.444 91 L N 2.311 123.501 121.223 -0.054 0.000 2.295 91 L HA 0.439 4.779 4.340 0.000 0.000 0.285 91 L C 0.586 177.401 176.870 -0.091 0.000 1.035 91 L CA -0.736 54.087 54.840 -0.029 0.000 0.806 91 L CB 1.967 44.048 42.059 0.035 0.000 1.214 91 L HN 0.747 nan 8.230 nan 0.000 0.426 92 E N 3.859 124.030 120.200 -0.049 0.000 2.261 92 E HA 0.527 4.877 4.350 0.000 0.000 0.308 92 E C -0.395 176.170 176.600 -0.059 0.000 1.400 92 E CA -0.097 56.267 56.400 -0.061 0.000 1.542 92 E CB 0.350 30.023 29.700 -0.044 0.000 1.369 92 E HN 0.595 nan 8.360 nan 0.000 0.493 93 A N 1.438 124.214 122.820 -0.072 0.000 2.544 93 A HA 0.736 5.056 4.320 0.000 0.000 0.291 93 A C -1.048 176.498 177.584 -0.064 0.000 1.055 93 A CA -0.903 51.103 52.037 -0.051 0.000 0.651 93 A CB 1.186 20.176 19.000 -0.017 0.000 1.296 93 A HN 0.290 nan 8.150 nan 0.000 0.431 94 M N -0.257 119.323 119.600 -0.035 0.000 2.520 94 M HA 0.856 5.336 4.480 0.000 0.000 0.283 94 M C -2.173 174.129 176.300 0.003 0.000 1.237 94 M CA -0.721 54.553 55.300 -0.043 0.000 0.885 94 M CB 1.682 34.241 32.600 -0.068 0.000 1.727 94 M HN 0.466 nan 8.290 nan 0.000 0.468 95 L N 2.418 123.632 121.223 -0.015 0.000 2.342 95 L HA 0.701 5.041 4.340 0.000 0.000 0.271 95 L C -0.952 175.891 176.870 -0.045 0.000 1.008 95 L CA -0.543 54.301 54.840 0.006 0.000 0.818 95 L CB 2.260 44.310 42.059 -0.016 0.000 1.296 95 L HN 0.720 nan 8.230 nan 0.000 0.427 96 I N 3.329 123.889 120.570 -0.016 0.000 2.382 96 I HA 0.475 4.645 4.170 0.000 0.000 0.286 96 I C -0.726 175.387 176.117 -0.007 0.000 1.002 96 I CA -0.876 60.406 61.300 -0.030 0.000 1.135 96 I CB 1.675 39.660 38.000 -0.026 0.000 1.288 96 I HN 0.313 nan 8.210 nan 0.000 0.448 97 V N 3.337 123.229 119.914 -0.037 0.000 2.604 97 V HA 1.023 5.143 4.120 0.000 0.000 0.305 97 V C -0.362 175.769 176.094 0.062 0.000 1.043 97 V CA -0.443 61.870 62.300 0.021 0.000 0.888 97 V CB 1.575 33.338 31.823 -0.099 0.000 0.995 97 V HN 0.806 nan 8.190 nan 0.000 0.429 98 A N 3.415 126.299 122.820 0.107 0.000 2.540 98 A HA 0.818 5.138 4.320 0.000 0.000 0.297 98 A C -1.185 176.459 177.584 0.100 0.000 1.056 98 A CA -0.229 51.861 52.037 0.088 0.000 0.700 98 A CB 1.768 20.801 19.000 0.055 0.000 1.280 98 A HN 1.246 nan 8.150 nan 0.000 0.398 99 D N 1.095 121.545 120.400 0.083 0.000 2.689 99 D HA 0.630 5.270 4.640 0.000 0.000 0.255 99 D C 1.069 177.400 176.300 0.053 0.000 1.113 99 D CA 0.245 54.289 54.000 0.073 0.000 1.115 99 D CB 0.157 40.994 40.800 0.062 0.000 1.334 99 D HN 0.554 nan 8.370 nan 0.000 0.621 100 E N -0.586 119.642 120.200 0.046 0.000 2.130 100 E HA -0.152 4.198 4.350 0.000 0.000 0.196 100 E C 2.027 178.643 176.600 0.027 0.000 0.998 100 E CA 3.204 59.626 56.400 0.036 0.000 0.806 100 E CB -1.322 28.399 29.700 0.034 0.000 0.738 100 E HN 0.716 nan 8.360 nan 0.000 0.459 101 K N 0.443 120.858 120.400 0.024 0.000 1.992 101 K HA 0.117 4.437 4.320 0.000 0.000 0.210 101 K C 1.478 178.088 176.600 0.017 0.000 1.036 101 K CA 1.241 57.536 56.287 0.015 0.000 0.946 101 K CB -0.021 32.481 32.500 0.004 0.000 0.742 101 K HN 0.450 nan 8.250 nan 0.000 0.442 102 E N -0.560 119.654 120.200 0.024 0.000 2.316 102 E HA 0.518 4.869 4.350 0.000 0.000 0.258 102 E C -1.051 175.571 176.600 0.037 0.000 0.952 102 E CA -0.476 55.940 56.400 0.026 0.000 0.818 102 E CB 1.863 31.578 29.700 0.025 0.000 1.260 102 E HN 0.506 nan 8.360 nan 0.000 0.416 103 S N 0.215 115.932 115.700 0.029 0.000 2.548 103 S HA 0.762 5.232 4.470 0.000 0.000 0.276 103 S C -0.549 174.059 174.600 0.013 0.000 1.129 103 S CA -0.815 57.400 58.200 0.026 0.000 0.931 103 S CB 0.995 64.205 63.200 0.017 0.000 1.068 103 S HN 0.360 nan 8.310 nan 0.000 0.480 104 L N 2.034 123.258 121.223 0.003 0.000 2.301 104 L HA 0.707 5.047 4.340 0.000 0.000 0.249 104 L C -1.187 175.653 176.870 -0.049 0.000 1.069 104 L CA -1.142 53.686 54.840 -0.020 0.000 0.865 104 L CB 2.089 44.138 42.059 -0.016 0.000 1.467 104 L HN 0.830 nan 8.230 nan 0.000 0.419 105 I N 1.502 122.038 120.570 -0.057 0.000 2.500 105 I HA 0.486 4.656 4.170 0.000 0.000 0.286 105 I C -1.538 174.532 176.117 -0.079 0.000 1.063 105 I CA -0.262 60.996 61.300 -0.070 0.000 1.062 105 I CB 1.403 39.370 38.000 -0.054 0.000 1.223 105 I HN 0.426 nan 8.210 nan 0.000 0.435 106 I N 6.713 127.217 120.570 -0.110 0.000 2.406 106 I HA 0.380 4.550 4.170 0.000 0.000 0.290 106 I C 0.226 176.284 176.117 -0.099 0.000 0.999 106 I CA -0.527 60.714 61.300 -0.098 0.000 1.124 106 I CB 2.144 40.058 38.000 -0.143 0.000 1.289 106 I HN 0.534 nan 8.210 nan 0.000 0.441 107 T N 1.040 115.519 114.554 -0.126 0.000 2.867 107 T HA 0.391 4.741 4.350 0.000 0.000 0.282 107 T C 0.960 175.424 174.700 -0.393 0.000 1.000 107 T CA -0.714 61.267 62.100 -0.199 0.000 1.042 107 T CB 1.753 70.506 68.868 -0.192 0.000 0.973 107 T HN 0.757 nan 8.240 nan 0.000 0.465 108 G N 1.372 109.903 108.800 -0.450 0.000 3.262 108 G HA2 0.222 4.182 3.960 0.000 0.000 0.222 108 G HA3 0.222 4.182 3.960 0.000 0.000 0.222 108 G C 0.701 174.804 174.900 -1.328 0.000 1.269 108 G CA -0.135 44.449 45.100 -0.861 0.000 1.032 108 G HN 0.849 nan 8.290 nan 0.000 0.502 109 I N -1.024 118.920 120.570 -1.044 0.000 4.187 109 I HA 0.276 4.446 4.170 0.000 0.000 0.326 109 I C 1.510 177.176 176.117 -0.753 0.000 1.302 109 I CA 0.417 61.231 61.300 -0.810 0.000 1.196 109 I CB 0.685 38.458 38.000 -0.378 0.000 1.095 109 I HN 0.186 nan 8.210 nan 0.000 0.411 110 G N 2.741 111.138 108.800 -0.673 0.000 2.455 110 G HA2 -0.126 3.834 3.960 0.000 0.000 0.169 110 G HA3 -0.126 3.834 3.960 0.000 0.000 0.169 110 G C -0.792 174.133 174.900 0.042 0.000 1.074 110 G CA -0.237 44.869 45.100 0.010 0.000 0.796 110 G HN 0.407 nan 8.290 nan 0.000 0.489 111 D N -0.893 119.491 120.400 -0.027 0.000 2.753 111 D HA 0.575 5.215 4.640 0.000 0.000 0.224 111 D C -0.627 175.671 176.300 -0.005 0.000 1.213 111 D CA -0.759 53.238 54.000 -0.004 0.000 0.833 111 D CB 2.363 43.142 40.800 -0.035 0.000 1.607 111 D HN 0.306 nan 8.370 nan 0.000 0.463 112 V N 0.549 120.470 119.914 0.012 0.000 2.540 112 V HA 0.490 4.610 4.120 0.000 0.000 0.302 112 V C -0.139 175.952 176.094 -0.005 0.000 1.035 112 V CA -0.750 61.554 62.300 0.006 0.000 0.873 112 V CB 1.748 33.590 31.823 0.032 0.000 0.992 112 V HN 0.528 nan 8.190 nan 0.000 0.428 113 V N 4.329 124.233 119.914 -0.017 0.000 2.540 113 V HA 0.475 4.595 4.120 0.000 0.000 0.302 113 V C -0.334 175.751 176.094 -0.015 0.000 1.035 113 V CA -0.744 61.546 62.300 -0.017 0.000 0.873 113 V CB 1.787 33.594 31.823 -0.027 0.000 0.992 113 V HN 0.908 nan 8.190 nan 0.000 0.428 114 Q N 3.671 123.466 119.800 -0.009 0.000 2.235 114 Q HA 0.439 4.779 4.340 0.000 0.000 0.250 114 Q C -2.291 173.703 176.000 -0.011 0.000 0.909 114 Q CA -1.627 54.172 55.803 -0.006 0.000 0.910 114 Q CB 1.501 30.238 28.738 -0.001 0.000 1.223 114 Q HN 0.515 nan 8.270 nan 0.000 0.432 115 P HA -0.019 nan 4.420 nan 0.000 0.273 115 P C -0.495 176.799 177.300 -0.011 0.000 1.258 115 P CA 0.131 63.223 63.100 -0.013 0.000 0.802 115 P CB 0.336 32.029 31.700 -0.011 0.000 1.040 116 E N -0.606 119.586 120.200 -0.012 0.000 2.254 116 E HA 0.468 4.818 4.350 0.000 0.000 0.261 116 E C 1.579 178.174 176.600 -0.008 0.000 1.051 116 E CA 0.091 56.485 56.400 -0.010 0.000 0.902 116 E CB -1.024 28.668 29.700 -0.012 0.000 1.168 116 E HN 0.479 nan 8.360 nan 0.000 0.423 117 E N 0.369 120.565 120.200 -0.007 0.000 2.200 117 E HA -0.379 3.971 4.350 0.000 0.000 0.211 117 E C 1.530 178.127 176.600 -0.005 0.000 1.048 117 E CA 2.715 59.112 56.400 -0.005 0.000 0.851 117 E CB -1.323 28.374 29.700 -0.004 0.000 0.747 117 E HN 0.871 nan 8.360 nan 0.000 0.462 118 D N -1.171 119.225 120.400 -0.007 0.000 2.350 118 D HA -0.085 4.555 4.640 0.000 0.000 0.216 118 D C 0.553 176.848 176.300 -0.007 0.000 0.968 118 D CA 0.765 54.761 54.000 -0.007 0.000 0.894 118 D CB 0.134 40.929 40.800 -0.008 0.000 0.909 118 D HN 0.314 nan 8.370 nan 0.000 0.520 119 Q N -0.603 119.192 119.800 -0.008 0.000 2.470 119 Q HA -0.153 4.187 4.340 0.000 0.000 0.294 119 Q C -0.761 175.232 176.000 -0.011 0.000 1.356 119 Q CA 0.648 56.446 55.803 -0.007 0.000 0.805 119 Q CB -1.923 26.813 28.738 -0.003 0.000 1.157 119 Q HN 0.605 nan 8.270 nan 0.000 0.431 120 I N 0.690 121.251 120.570 -0.016 0.000 2.465 120 I HA 0.514 4.684 4.170 0.000 0.000 0.291 120 I C 0.183 176.284 176.117 -0.027 0.000 1.014 120 I CA -0.736 60.551 61.300 -0.022 0.000 1.093 120 I CB 1.708 39.694 38.000 -0.024 0.000 1.267 120 I HN 0.012 nan 8.210 nan 0.000 0.431 121 L N 5.418 126.622 121.223 -0.032 0.000 2.408 121 L HA 0.883 5.223 4.340 0.000 0.000 0.268 121 L C -0.590 176.252 176.870 -0.047 0.000 0.986 121 L CA -0.616 54.202 54.840 -0.037 0.000 0.820 121 L CB 2.154 44.193 42.059 -0.033 0.000 1.303 121 L HN 0.712 nan 8.230 nan 0.000 0.411 122 A N 3.676 126.463 122.820 -0.054 0.000 2.549 122 A HA 0.949 5.269 4.320 0.000 0.000 0.297 122 A C -1.134 176.408 177.584 -0.070 0.000 1.061 122 A CA -0.451 51.548 52.037 -0.064 0.000 0.690 122 A CB 2.131 21.091 19.000 -0.068 0.000 1.287 122 A HN 0.711 nan 8.150 nan 0.000 0.402 123 I N -1.801 118.725 120.570 -0.073 0.000 3.195 123 I HA 0.960 5.130 4.170 0.000 0.000 0.313 123 I C 0.230 176.301 176.117 -0.077 0.000 1.237 123 I CA -0.375 60.880 61.300 -0.075 0.000 0.963 123 I CB 2.023 39.984 38.000 -0.065 0.000 1.278 123 I HN 2.146 nan 8.210 nan 0.000 0.460 124 G N 1.896 110.650 108.800 -0.076 0.000 2.663 124 G HA2 -0.073 3.887 3.960 0.000 0.000 0.686 124 G HA3 -0.073 3.887 3.960 0.000 0.000 0.686 124 G C 0.310 175.170 174.900 -0.067 0.000 1.288 124 G CA -0.000 45.059 45.100 -0.067 0.000 0.836 124 G HN 1.647 nan 8.290 nan 0.000 0.584 125 S N -0.767 114.916 115.700 -0.029 0.000 2.365 125 S HA -0.016 4.454 4.470 0.000 0.000 0.225 125 S C 2.461 177.041 174.600 -0.034 0.000 1.039 125 S CA 2.266 60.474 58.200 0.013 0.000 1.033 125 S CB -0.572 62.718 63.200 0.151 0.000 0.887 125 S HN 2.276 nan 8.310 nan 0.000 0.447 126 G N 0.769 109.582 108.800 0.022 0.000 2.848 126 G HA2 0.387 4.347 3.960 0.000 0.000 0.208 126 G HA3 0.387 4.347 3.960 0.000 0.000 0.208 126 G C 1.102 175.925 174.900 -0.128 0.000 1.152 126 G CA 0.294 45.417 45.100 0.039 0.000 0.789 126 G HN 0.654 nan 8.290 nan 0.000 0.531 127 G N 2.082 110.776 108.800 -0.175 0.000 2.838 127 G HA2 -0.364 3.596 3.960 0.000 0.000 0.215 127 G HA3 -0.364 3.596 3.960 0.000 0.000 0.215 127 G C 1.642 176.414 174.900 -0.213 0.000 1.327 127 G CA 1.040 46.038 45.100 -0.170 0.000 0.802 127 G HN 0.445 nan 8.290 nan 0.000 0.658 128 N N 0.126 118.635 118.700 -0.317 0.000 2.334 128 N HA -0.135 4.605 4.740 0.000 0.000 0.187 128 N C 1.957 177.355 175.510 -0.187 0.000 1.016 128 N CA 1.425 54.318 53.050 -0.262 0.000 0.879 128 N CB -0.376 37.942 38.487 -0.282 0.000 0.965 128 N HN 0.658 nan 8.380 nan 0.000 0.438 129 Y N 1.184 121.479 120.300 -0.007 0.000 2.163 129 Y HA -0.091 4.459 4.550 0.000 0.000 0.288 129 Y C 2.680 178.571 175.900 -0.014 0.000 1.136 129 Y CA 0.696 58.792 58.100 -0.007 0.000 1.147 129 Y CB -0.212 38.247 38.460 -0.001 0.000 0.987 129 Y HN 0.049 nan 8.280 nan 0.000 0.509 130 A N 0.263 123.133 122.820 0.083 0.000 1.898 130 A HA -0.192 4.128 4.320 0.000 0.000 0.216 130 A C 2.110 179.691 177.584 -0.004 0.000 1.181 130 A CA 1.565 53.617 52.037 0.025 0.000 0.620 130 A CB -0.997 17.996 19.000 -0.011 0.000 0.819 130 A HN 0.468 nan 8.150 nan 0.000 0.442 131 L N -0.134 121.075 121.223 -0.024 0.000 2.191 131 L HA -0.085 4.255 4.340 0.000 0.000 0.212 131 L C 2.225 179.089 176.870 -0.010 0.000 1.103 131 L CA 2.499 57.322 54.840 -0.029 0.000 0.769 131 L CB -0.513 41.517 42.059 -0.048 0.000 0.908 131 L HN 0.245 nan 8.230 nan 0.000 0.438 132 S N -0.323 115.385 115.700 0.013 0.000 2.377 132 S HA 0.059 4.529 4.470 0.000 0.000 0.223 132 S C 2.064 176.677 174.600 0.021 0.000 1.030 132 S CA 0.835 59.051 58.200 0.026 0.000 0.970 132 S CB -0.380 62.858 63.200 0.063 0.000 0.830 132 S HN 0.669 nan 8.310 nan 0.000 0.473 133 A N 1.715 124.550 122.820 0.025 0.000 1.897 133 A HA 0.237 4.557 4.320 0.000 0.000 0.215 133 A C 2.306 179.887 177.584 -0.005 0.000 1.181 133 A CA 1.505 53.549 52.037 0.011 0.000 0.620 133 A CB -1.056 17.952 19.000 0.013 0.000 0.821 133 A HN 0.472 nan 8.150 nan 0.000 0.443 134 A N 0.290 123.102 122.820 -0.013 0.000 1.841 134 A HA -0.208 4.112 4.320 0.000 0.000 0.216 134 A C 2.229 179.803 177.584 -0.016 0.000 1.199 134 A CA 1.697 53.719 52.037 -0.023 0.000 0.621 134 A CB -0.618 18.364 19.000 -0.031 0.000 0.835 134 A HN 0.533 nan 8.150 nan 0.000 0.445 135 R N -0.523 119.969 120.500 -0.012 0.000 2.117 135 R HA -0.150 4.190 4.340 0.000 0.000 0.243 135 R C 2.462 178.759 176.300 -0.006 0.000 1.143 135 R CA 1.241 57.336 56.100 -0.009 0.000 0.968 135 R CB -0.596 29.700 30.300 -0.007 0.000 0.863 135 R HN 0.549 nan 8.270 nan 0.000 0.444 136 A N 1.241 124.059 122.820 -0.003 0.000 1.873 136 A HA -0.190 4.130 4.320 0.000 0.000 0.218 136 A C 2.030 179.612 177.584 -0.004 0.000 1.193 136 A CA 1.341 53.377 52.037 -0.001 0.000 0.629 136 A CB -0.455 18.546 19.000 0.001 0.000 0.826 136 A HN 0.089 nan 8.150 nan 0.000 0.447 137 L N -0.595 120.624 121.223 -0.007 0.000 1.973 137 L HA -0.105 4.235 4.340 0.000 0.000 0.208 137 L C 2.666 179.531 176.870 -0.007 0.000 1.073 137 L CA 1.556 56.391 54.840 -0.008 0.000 0.746 137 L CB -1.150 40.901 42.059 -0.014 0.000 0.891 137 L HN 0.193 nan 8.230 nan 0.000 0.433 138 V N -0.128 119.780 119.914 -0.009 0.000 2.313 138 V HA -0.352 3.768 4.120 0.000 0.000 0.253 138 V C 2.305 178.396 176.094 -0.005 0.000 1.070 138 V CA 2.084 64.380 62.300 -0.007 0.000 1.057 138 V CB -0.609 31.209 31.823 -0.009 0.000 0.653 138 V HN 0.531 nan 8.190 nan 0.000 0.450 139 E N -0.595 119.602 120.200 -0.004 0.000 2.435 139 E HA -0.020 4.330 4.350 0.000 0.000 0.195 139 E C 1.131 177.730 176.600 -0.002 0.000 1.029 139 E CA 0.466 56.864 56.400 -0.003 0.000 0.865 139 E CB 0.017 29.715 29.700 -0.003 0.000 0.833 139 E HN 0.612 nan 8.360 nan 0.000 0.510 140 N N -0.181 118.517 118.700 -0.002 0.000 2.143 140 N HA 0.042 4.782 4.740 0.000 0.000 0.229 140 N C -0.392 175.117 175.510 -0.001 0.000 1.294 140 N CA 0.192 53.241 53.050 -0.001 0.000 0.883 140 N CB 1.780 40.266 38.487 -0.001 0.000 1.148 140 N HN -0.064 nan 8.380 nan 0.000 0.511 141 T N -0.624 113.930 114.554 -0.001 0.000 2.812 141 T HA 0.283 4.633 4.350 0.000 0.000 0.294 141 T C -0.309 174.391 174.700 0.001 0.000 1.159 141 T CA -0.201 61.899 62.100 -0.000 0.000 1.008 141 T CB 1.777 70.645 68.868 -0.001 0.000 1.289 141 T HN -0.223 nan 8.240 nan 0.000 0.514 142 E N 0.864 121.066 120.200 0.003 0.000 2.476 142 E HA 0.270 4.620 4.350 0.000 0.000 0.199 142 E C 0.505 177.109 176.600 0.006 0.000 1.021 142 E CA -0.070 56.332 56.400 0.004 0.000 0.907 142 E CB -0.072 29.630 29.700 0.005 0.000 0.974 142 E HN 0.572 nan 8.360 nan 0.000 0.489 143 L N 2.486 123.713 121.223 0.006 0.000 2.613 143 L HA -0.107 4.233 4.340 0.000 0.000 0.304 143 L C 1.075 177.953 176.870 0.014 0.000 1.266 143 L CA 0.240 55.086 54.840 0.010 0.000 0.868 143 L CB -0.275 41.787 42.059 0.005 0.000 1.111 143 L HN 0.027 nan 8.230 nan 0.000 0.515 144 S N 1.727 117.443 115.700 0.026 0.000 2.593 144 S HA 0.303 4.773 4.470 0.000 0.000 0.269 144 S C 1.103 175.725 174.600 0.037 0.000 1.334 144 S CA -0.319 57.902 58.200 0.035 0.000 1.015 144 S CB 1.519 64.750 63.200 0.051 0.000 0.912 144 S HN 0.700 nan 8.310 nan 0.000 0.541 145 A N 0.563 123.405 122.820 0.037 0.000 2.076 145 A HA -0.152 4.168 4.320 0.000 0.000 0.220 145 A C 2.106 179.705 177.584 0.025 0.000 1.160 145 A CA 1.659 53.709 52.037 0.022 0.000 0.653 145 A CB -1.222 17.792 19.000 0.022 0.000 0.801 145 A HN 1.040 nan 8.150 nan 0.000 0.455 146 H N -0.233 118.821 119.070 -0.027 0.000 2.317 146 H HA -0.025 4.531 4.556 0.000 0.000 0.304 146 H C 1.877 177.175 175.328 -0.050 0.000 1.067 146 H CA 1.677 57.703 56.048 -0.037 0.000 1.352 146 H CB -0.036 29.712 29.762 -0.023 0.000 1.398 146 H HN 0.630 nan 8.280 nan 0.000 0.510 147 E N 0.564 120.822 120.200 0.096 0.000 2.070 147 E HA -0.166 4.184 4.350 0.000 0.000 0.197 147 E C 2.529 179.086 176.600 -0.072 0.000 1.004 147 E CA 1.373 57.789 56.400 0.026 0.000 0.805 147 E CB 0.052 29.783 29.700 0.051 0.000 0.744 147 E HN 0.475 nan 8.360 nan 0.000 0.451 148 I N 0.557 121.092 120.570 -0.059 0.000 2.099 148 I HA -0.300 3.870 4.170 0.000 0.000 0.239 148 I C 2.450 178.487 176.117 -0.134 0.000 1.066 148 I CA 1.024 62.279 61.300 -0.075 0.000 1.324 148 I CB -0.484 37.486 38.000 -0.049 0.000 1.037 148 I HN 0.029 nan 8.210 nan 0.000 0.401 149 V N 0.702 120.513 119.914 -0.172 0.000 2.278 149 V HA -0.328 3.792 4.120 0.000 0.000 0.251 149 V C 2.621 178.507 176.094 -0.347 0.000 1.062 149 V CA 2.009 64.167 62.300 -0.236 0.000 1.038 149 V CB -0.669 31.002 31.823 -0.253 0.000 0.646 149 V HN 0.455 nan 8.190 nan 0.000 0.447 150 E N 0.400 120.351 120.200 -0.416 0.000 2.033 150 E HA -0.279 4.071 4.350 0.000 0.000 0.199 150 E C 2.505 178.905 176.600 -0.332 0.000 1.011 150 E CA 2.448 58.570 56.400 -0.464 0.000 0.815 150 E CB -0.287 29.212 29.700 -0.335 0.000 0.755 150 E HN 0.654 nan 8.360 nan 0.000 0.451 151 K N 0.697 120.988 120.400 -0.181 0.000 1.991 151 K HA -0.118 4.202 4.320 0.000 0.000 0.212 151 K C 2.413 178.957 176.600 -0.092 0.000 1.049 151 K CA 1.947 58.176 56.287 -0.096 0.000 0.932 151 K CB -1.287 31.180 32.500 -0.055 0.000 0.717 151 K HN 0.147 nan 8.250 nan 0.000 0.441 152 S N 0.735 116.372 115.700 -0.106 0.000 2.402 152 S HA -0.064 4.406 4.470 0.000 0.000 0.233 152 S C 2.000 176.556 174.600 -0.073 0.000 1.030 152 S CA 1.326 59.483 58.200 -0.072 0.000 1.003 152 S CB -0.322 62.834 63.200 -0.074 0.000 0.813 152 S HN 0.427 nan 8.310 nan 0.000 0.477 153 L N 0.670 121.783 121.223 -0.184 0.000 2.056 153 L HA -0.103 4.237 4.340 0.000 0.000 0.207 153 L C 2.761 179.683 176.870 0.086 0.000 1.078 153 L CA 1.343 56.082 54.840 -0.167 0.000 0.749 153 L CB -0.410 41.269 42.059 -0.634 0.000 0.901 153 L HN 0.287 nan 8.230 nan 0.000 0.433 154 R N 0.263 120.822 120.500 0.099 0.000 2.081 154 R HA -0.192 4.148 4.340 0.000 0.000 0.235 154 R C 2.239 178.615 176.300 0.126 0.000 1.131 154 R CA 1.440 57.693 56.100 0.256 0.000 0.960 154 R CB -0.176 30.257 30.300 0.221 0.000 0.856 154 R HN 0.129 nan 8.270 nan 0.000 0.436 155 I N 1.121 121.730 120.570 0.065 0.000 2.248 155 I HA -0.240 3.930 4.170 0.000 0.000 0.248 155 I C 2.221 178.371 176.117 0.055 0.000 1.107 155 I CA 1.694 63.019 61.300 0.041 0.000 1.373 155 I CB -0.482 37.535 38.000 0.028 0.000 1.055 155 I HN 0.295 nan 8.210 nan 0.000 0.418 156 A N -0.402 122.479 122.820 0.102 0.000 2.123 156 A HA 0.174 4.494 4.320 0.000 0.000 0.214 156 A C 2.392 180.058 177.584 0.137 0.000 1.152 156 A CA 1.053 53.188 52.037 0.163 0.000 0.728 156 A CB -1.050 18.065 19.000 0.191 0.000 0.814 156 A HN 0.419 nan 8.150 nan 0.000 0.464 157 G N -0.465 108.410 108.800 0.125 0.000 2.511 157 G HA2 -0.054 3.906 3.960 0.000 0.000 0.217 157 G HA3 -0.054 3.906 3.960 0.000 0.000 0.217 157 G C 0.709 175.625 174.900 0.027 0.000 1.133 157 G CA 0.862 46.018 45.100 0.094 0.000 0.792 157 G HN 0.410 nan 8.290 nan 0.000 0.539 158 D N -0.169 120.237 120.400 0.010 0.000 2.340 158 D HA 0.174 4.814 4.640 0.000 0.000 0.220 158 D C 1.882 178.130 176.300 -0.086 0.000 1.039 158 D CA 0.183 54.162 54.000 -0.034 0.000 0.866 158 D CB 0.540 41.325 40.800 -0.025 0.000 0.913 158 D HN 0.406 nan 8.370 nan 0.000 0.523 159 I N -1.081 119.420 120.570 -0.116 0.000 4.398 159 I HA 0.071 4.241 4.170 0.000 0.000 0.310 159 I C 0.591 176.596 176.117 -0.187 0.000 1.232 159 I CA -0.036 61.115 61.300 -0.248 0.000 1.312 159 I CB 0.970 38.653 38.000 -0.530 0.000 1.347 159 I HN -0.072 nan 8.210 nan 0.000 0.454 160 C N 2.657 121.942 119.300 -0.025 0.000 2.452 160 C HA 0.280 4.740 4.460 0.000 0.000 0.379 160 C C 1.975 176.945 174.990 -0.034 0.000 1.275 160 C CA -0.523 58.543 59.018 0.079 0.000 2.056 160 C CB 0.698 28.588 27.740 0.250 0.000 2.506 160 C HN 0.355 nan 8.230 nan 0.000 0.560 161 V N 3.105 122.910 119.914 -0.181 0.000 3.623 161 V HA 0.289 4.409 4.120 0.000 0.000 0.271 161 V C 0.549 176.425 176.094 -0.364 0.000 1.248 161 V CA 1.019 63.120 62.300 -0.332 0.000 1.156 161 V CB -0.933 30.582 31.823 -0.513 0.000 0.870 161 V HN 0.775 nan 8.190 nan 0.000 0.453 162 F N 0.601 120.564 119.950 0.021 0.000 2.698 162 F HA 0.524 5.051 4.527 0.000 0.000 0.304 162 F C 0.642 176.446 175.800 0.007 0.000 1.108 162 F CA -0.441 57.565 58.000 0.009 0.000 1.263 162 F CB 0.379 39.385 39.000 0.010 0.000 1.013 162 F HN 0.055 nan 8.300 nan 0.000 0.532 163 T N 0.876 115.523 114.554 0.155 0.000 2.921 163 T HA 0.345 4.695 4.350 0.000 0.000 0.297 163 T C -0.392 174.337 174.700 0.048 0.000 1.013 163 T CA -0.882 61.282 62.100 0.107 0.000 0.990 163 T CB 2.012 70.959 68.868 0.131 0.000 1.023 163 T HN 0.224 nan 8.240 nan 0.000 0.447 164 N N -0.366 118.340 118.700 0.010 0.000 2.741 164 N HA 0.481 5.221 4.740 0.000 0.000 0.310 164 N C 0.451 175.855 175.510 -0.177 0.000 1.295 164 N CA -0.977 52.032 53.050 -0.069 0.000 0.893 164 N CB 1.180 39.611 38.487 -0.093 0.000 1.247 164 N HN 0.485 nan 8.380 nan 0.000 0.596 165 T N -3.727 110.640 114.554 -0.312 0.000 3.206 165 T HA 0.094 4.444 4.350 0.000 0.000 0.253 165 T C 0.152 174.200 174.700 -1.087 0.000 1.042 165 T CA -0.384 61.318 62.100 -0.662 0.000 0.931 165 T CB -0.718 67.955 68.868 -0.324 0.000 1.029 165 T HN 0.480 nan 8.240 nan 0.000 0.564 166 N N 1.800 120.071 118.700 -0.716 0.000 2.949 166 N HA 0.284 5.024 4.740 0.000 0.000 0.243 166 N C -1.230 174.049 175.510 -0.384 0.000 1.113 166 N CA -0.541 52.209 53.050 -0.499 0.000 0.980 166 N CB 0.074 38.424 38.487 -0.229 0.000 1.256 166 N HN 0.336 nan 8.380 nan 0.000 0.508 167 F N -0.397 119.540 119.950 -0.021 0.000 2.557 167 F HA 0.627 5.154 4.527 0.000 0.000 0.336 167 F C 0.663 176.448 175.800 -0.025 0.000 1.058 167 F CA -1.403 56.577 58.000 -0.033 0.000 0.988 167 F CB 0.248 39.221 39.000 -0.045 0.000 1.275 167 F HN -0.020 nan 8.300 nan 0.000 0.488 168 T N -0.174 114.507 114.554 0.212 0.000 2.847 168 T HA 0.774 5.124 4.350 0.000 0.000 0.291 168 T C -0.782 173.955 174.700 0.062 0.000 0.998 168 T CA -0.486 61.682 62.100 0.113 0.000 0.967 168 T CB 0.506 69.409 68.868 0.059 0.000 0.954 168 T HN 0.610 nan 8.240 nan 0.000 0.441 169 I N 2.449 123.056 120.570 0.062 0.000 2.493 169 I HA 0.553 4.723 4.170 0.000 0.000 0.298 169 I C -0.218 175.946 176.117 0.078 0.000 0.998 169 I CA -0.990 60.324 61.300 0.023 0.000 1.137 169 I CB 1.852 39.821 38.000 -0.052 0.000 1.310 169 I HN 0.540 nan 8.210 nan 0.000 0.445 170 E N 5.244 125.483 120.200 0.065 0.000 2.266 170 E HA 0.477 4.827 4.350 0.000 0.000 0.268 170 E C -1.231 175.424 176.600 0.090 0.000 0.879 170 E CA -0.627 55.824 56.400 0.085 0.000 0.762 170 E CB 2.812 32.560 29.700 0.080 0.000 1.199 170 E HN 0.687 nan 8.360 nan 0.000 0.422 171 E N 1.824 122.080 120.200 0.094 0.000 2.416 171 E HA 0.723 5.073 4.350 0.000 0.000 0.273 171 E C -0.806 175.834 176.600 0.068 0.000 0.935 171 E CA -0.906 55.546 56.400 0.085 0.000 0.784 171 E CB 1.824 31.587 29.700 0.105 0.000 1.301 171 E HN 0.176 nan 8.360 nan 0.000 0.454 172 L N 1.169 122.428 121.223 0.060 0.000 2.381 172 L HA 0.545 4.885 4.340 0.000 0.000 0.268 172 L C -2.272 174.623 176.870 0.042 0.000 0.997 172 L CA -2.213 52.660 54.840 0.054 0.000 0.818 172 L CB 2.313 44.408 42.059 0.060 0.000 1.310 172 L HN 0.529 nan 8.230 nan 0.000 0.416 173 P HA 0.000 nan 4.420 nan 0.000 0.216 173 P CA 0.000 63.123 63.100 0.038 0.000 0.800 173 P CB 0.000 31.719 31.700 0.032 0.000 0.726