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_M 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 0.000 174.701 174.700 0.002 0.000 1.109 1 T CA 0.000 62.087 62.100 -0.022 0.000 1.349 1 T CB 0.000 68.815 68.868 -0.088 0.000 0.612 2 T N 1.655 116.207 114.554 -0.004 0.000 3.170 2 T HA 0.586 4.936 4.350 0.000 0.000 0.315 2 T C -1.246 173.432 174.700 -0.037 0.000 0.967 2 T CA -0.595 61.503 62.100 -0.004 0.000 1.024 2 T CB 0.611 69.507 68.868 0.048 0.000 1.018 2 T HN 0.538 nan 8.240 nan 0.000 0.449 3 I N 3.594 124.125 120.570 -0.066 0.000 2.418 3 I HA 0.614 4.784 4.170 0.000 0.000 0.287 3 I C -0.367 175.703 176.117 -0.077 0.000 1.008 3 I CA -0.998 60.251 61.300 -0.086 0.000 1.104 3 I CB 1.515 39.451 38.000 -0.106 0.000 1.264 3 I HN 0.376 nan 8.210 nan 0.000 0.438 4 V N 5.458 125.321 119.914 -0.084 0.000 2.876 4 V HA 0.730 4.850 4.120 0.000 0.000 0.312 4 V C -0.784 175.265 176.094 -0.076 0.000 1.085 4 V CA -0.228 62.025 62.300 -0.078 0.000 0.945 4 V CB 2.450 34.223 31.823 -0.083 0.000 1.017 4 V HN 0.814 nan 8.190 nan 0.000 0.428 5 S N 4.181 119.846 115.700 -0.058 0.000 2.733 5 S HA 0.769 5.239 4.470 0.000 0.000 0.294 5 S C -1.273 173.305 174.600 -0.036 0.000 1.149 5 S CA -0.449 57.725 58.200 -0.043 0.000 1.034 5 S CB 1.307 64.491 63.200 -0.026 0.000 1.015 5 S HN 0.788 nan 8.310 nan 0.000 0.486 6 V N 4.875 124.768 119.914 -0.035 0.000 2.769 6 V HA 0.696 4.816 4.120 0.000 0.000 0.312 6 V C 0.039 176.128 176.094 -0.009 0.000 1.058 6 V CA -1.009 61.276 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 0.847 nan 8.190 nan 0.000 0.445 7 R N 3.219 123.717 120.500 -0.003 0.000 2.507 7 R HA 0.588 4.928 4.340 0.000 0.000 0.298 7 R C -1.158 175.146 176.300 0.006 0.000 1.087 7 R CA -0.584 55.519 56.100 0.005 0.000 0.917 7 R CB 0.969 31.272 30.300 0.006 0.000 1.173 7 R HN 0.725 nan 8.270 nan 0.000 0.472 8 R N 3.488 123.994 120.500 0.010 0.000 2.522 8 R HA 0.261 4.601 4.340 0.000 0.000 0.283 8 R C -0.914 175.394 176.300 0.013 0.000 1.074 8 R CA -0.831 55.275 56.100 0.009 0.000 0.925 8 R CB 1.746 32.051 30.300 0.008 0.000 1.205 8 R HN 0.858 nan 8.270 nan 0.000 0.436 9 N N 1.247 119.954 118.700 0.011 0.000 2.726 9 N HA -0.173 4.567 4.740 0.000 0.000 0.253 9 N C 0.564 176.082 175.510 0.013 0.000 1.059 9 N CA 1.301 54.357 53.050 0.011 0.000 0.701 9 N CB -0.993 37.501 38.487 0.011 0.000 0.899 9 N HN 1.107 nan 8.380 nan 0.000 0.548 10 G N -0.720 108.088 108.800 0.013 0.000 2.233 10 G HA2 -0.343 3.617 3.960 0.000 0.000 0.270 10 G HA3 -0.343 3.617 3.960 0.000 0.000 0.270 10 G C -0.140 174.771 174.900 0.020 0.000 1.011 10 G CA 0.639 45.748 45.100 0.015 0.000 0.762 10 G HN 0.526 nan 8.290 nan 0.000 0.511 11 Q N -0.805 119.008 119.800 0.021 0.000 2.337 11 Q HA 0.653 4.993 4.340 0.000 0.000 0.266 11 Q C -0.474 175.543 176.000 0.029 0.000 1.023 11 Q CA -0.625 55.195 55.803 0.028 0.000 0.829 11 Q CB 2.535 31.291 28.738 0.031 0.000 1.306 11 Q HN 0.257 nan 8.270 nan 0.000 0.449 12 V N 2.902 122.838 119.914 0.036 0.000 2.447 12 V HA 0.428 4.548 4.120 0.000 0.000 0.292 12 V C -0.353 175.766 176.094 0.042 0.000 1.021 12 V CA -0.647 61.673 62.300 0.034 0.000 0.850 12 V CB 1.902 33.748 31.823 0.038 0.000 1.005 12 V HN 0.481 nan 8.190 nan 0.000 0.426 13 V N 5.147 125.080 119.914 0.031 0.000 2.667 13 V HA 0.672 4.792 4.120 0.000 0.000 0.308 13 V C -0.420 175.673 176.094 -0.002 0.000 1.048 13 V CA -0.743 61.575 62.300 0.030 0.000 0.928 13 V CB 2.357 34.194 31.823 0.023 0.000 1.004 13 V HN 0.515 nan 8.190 nan 0.000 0.444 14 V N 2.499 122.410 119.914 -0.006 0.000 2.532 14 V HA 0.768 4.888 4.120 0.000 0.000 0.294 14 V C 0.308 176.370 176.094 -0.054 0.000 1.036 14 V CA -0.038 62.246 62.300 -0.027 0.000 0.876 14 V CB 1.662 33.487 31.823 0.005 0.000 1.012 14 V HN 1.058 nan 8.190 nan 0.000 0.432 15 G N 2.466 111.207 108.800 -0.099 0.000 2.568 15 G HA2 0.900 4.860 3.960 0.000 0.000 0.313 15 G HA3 0.900 4.860 3.960 0.000 0.000 0.313 15 G C -0.383 174.451 174.900 -0.110 0.000 1.227 15 G CA -0.479 44.547 45.100 -0.125 0.000 0.979 15 G HN 1.149 nan 8.290 nan 0.000 0.486 16 G N -0.234 108.523 108.800 -0.072 0.000 2.667 16 G HA2 0.509 4.469 3.960 0.000 0.000 0.294 16 G HA3 0.509 4.469 3.960 0.000 0.000 0.294 16 G C -0.753 174.196 174.900 0.081 0.000 1.467 16 G CA -0.317 44.757 45.100 -0.043 0.000 0.852 16 G HN 0.772 nan 8.290 nan 0.000 0.521 17 D N -0.498 119.975 120.400 0.122 0.000 2.348 17 D HA 0.479 5.119 4.640 0.000 0.000 0.272 17 D C 0.747 177.060 176.300 0.022 0.000 1.237 17 D CA 0.167 54.261 54.000 0.157 0.000 1.042 17 D CB 1.245 42.119 40.800 0.124 0.000 1.117 17 D HN 0.977 nan 8.370 nan 0.000 0.548 18 G N -0.681 108.108 108.800 -0.019 0.000 4.917 18 G HA2 0.116 4.076 3.960 0.000 0.000 0.244 18 G HA3 0.116 4.076 3.960 0.000 0.000 0.244 18 G C -0.532 174.348 174.900 -0.033 0.000 1.072 18 G CA -0.400 44.677 45.100 -0.038 0.000 0.850 18 G HN 0.421 nan 8.290 nan 0.000 0.559 19 Q N 1.222 121.009 119.800 -0.022 0.000 2.368 19 Q HA 0.479 4.819 4.340 0.000 0.000 0.263 19 Q C -0.981 175.016 176.000 -0.005 0.000 1.009 19 Q CA -0.415 55.387 55.803 -0.001 0.000 0.818 19 Q CB 2.053 30.808 28.738 0.030 0.000 1.239 19 Q HN 0.069 nan 8.270 nan 0.000 0.464 20 V N 3.426 123.336 119.914 -0.006 0.000 2.368 20 V HA 0.267 4.387 4.120 0.000 0.000 0.266 20 V C -0.172 175.920 176.094 -0.002 0.000 1.045 20 V CA -0.357 61.932 62.300 -0.018 0.000 0.899 20 V CB 1.126 32.943 31.823 -0.012 0.000 1.006 20 V HN 0.696 nan 8.190 nan 0.000 0.470 21 S N 5.778 121.463 115.700 -0.024 0.000 2.508 21 S HA 0.709 5.179 4.470 0.000 0.000 0.284 21 S C -0.528 174.045 174.600 -0.045 0.000 1.192 21 S CA -0.467 57.731 58.200 -0.004 0.000 1.070 21 S CB 1.557 64.751 63.200 -0.012 0.000 1.004 21 S HN 0.587 nan 8.310 nan 0.000 0.493 22 L N 3.357 124.581 121.223 0.002 0.000 2.377 22 L HA 0.704 5.044 4.340 0.000 0.000 0.270 22 L C 0.535 177.419 176.870 0.024 0.000 0.991 22 L CA 0.793 55.630 54.840 -0.005 0.000 0.851 22 L CB 0.100 42.163 42.059 0.007 0.000 1.218 22 L HN 0.911 nan 8.230 nan 0.000 0.420 23 G N 4.568 113.374 108.800 0.011 0.000 2.556 23 G HA2 -0.350 3.610 3.960 0.000 0.000 0.283 23 G HA3 -0.350 3.610 3.960 0.000 0.000 0.283 23 G C 0.487 175.472 174.900 0.143 0.000 1.177 23 G CA 0.427 45.559 45.100 0.053 0.000 0.978 23 G HN 0.697 nan 8.290 nan 0.000 0.554 24 N N 1.977 120.763 118.700 0.143 0.000 2.238 24 N HA 0.236 4.976 4.740 0.000 0.000 0.222 24 N C 0.617 176.202 175.510 0.126 0.000 1.133 24 N CA 1.071 54.233 53.050 0.186 0.000 0.854 24 N CB 0.630 39.181 38.487 0.106 0.000 1.041 24 N HN 0.981 nan 8.380 nan 0.000 0.510 25 T N -2.557 112.061 114.554 0.107 0.000 2.940 25 T HA 0.554 4.904 4.350 0.000 0.000 0.288 25 T C 0.046 174.792 174.700 0.078 0.000 1.033 25 T CA -0.654 61.488 62.100 0.070 0.000 1.033 25 T CB 2.264 71.159 68.868 0.044 0.000 1.079 25 T HN -0.263 nan 8.240 nan 0.000 0.496 26 V N 3.605 123.552 119.914 0.055 0.000 2.347 26 V HA 0.296 4.416 4.120 0.000 0.000 0.280 26 V C 1.119 177.231 176.094 0.029 0.000 1.021 26 V CA -0.645 61.684 62.300 0.049 0.000 0.847 26 V CB 0.963 32.808 31.823 0.038 0.000 0.990 26 V HN 1.069 nan 8.190 nan 0.000 0.444 27 M N 4.048 123.663 119.600 0.026 0.000 2.299 27 M HA 0.224 4.704 4.480 0.000 0.000 0.264 27 M C 0.853 177.163 176.300 0.016 0.000 1.095 27 M CA 1.508 56.819 55.300 0.019 0.000 1.165 27 M CB 0.376 32.987 32.600 0.018 0.000 1.349 27 M HN 0.480 nan 8.290 nan 0.000 0.446 28 K N -0.504 119.905 120.400 0.015 0.000 2.482 28 K HA 0.406 4.726 4.320 0.000 0.000 0.251 28 K C -0.286 176.316 176.600 0.005 0.000 0.936 28 K CA -0.261 56.033 56.287 0.012 0.000 0.791 28 K CB 1.792 34.304 32.500 0.019 0.000 1.213 28 K HN 0.182 nan 8.250 nan 0.000 0.428 29 G N 2.261 111.060 108.800 -0.002 0.000 3.519 29 G HA2 0.006 3.966 3.960 0.000 0.000 0.269 29 G HA3 0.006 3.966 3.960 0.000 0.000 0.269 29 G C 0.189 175.074 174.900 -0.027 0.000 1.028 29 G CA -0.182 44.908 45.100 -0.016 0.000 0.809 29 G HN 0.747 nan 8.290 nan 0.000 0.521 30 N N -0.046 118.646 118.700 -0.014 0.000 2.257 30 N HA 0.299 5.039 4.740 0.000 0.000 0.200 30 N C 1.077 176.585 175.510 -0.003 0.000 1.163 30 N CA 0.378 53.420 53.050 -0.013 0.000 0.891 30 N CB 0.007 38.493 38.487 -0.002 0.000 1.067 30 N HN 0.155 nan 8.380 nan 0.000 0.497 31 A N 1.363 124.185 122.820 0.003 0.000 2.608 31 A HA -0.157 4.163 4.320 0.000 0.000 0.247 31 A C 0.121 177.698 177.584 -0.010 0.000 0.972 31 A CA 0.320 52.363 52.037 0.010 0.000 0.838 31 A CB -0.232 18.765 19.000 -0.005 0.000 0.856 31 A HN 0.397 nan 8.150 nan 0.000 0.478 32 R N 2.628 123.138 120.500 0.017 0.000 2.210 32 R HA 0.170 4.510 4.340 0.000 0.000 0.338 32 R C 0.526 176.753 176.300 -0.121 0.000 1.062 32 R CA -0.293 55.800 56.100 -0.011 0.000 0.902 32 R CB 0.805 31.135 30.300 0.050 0.000 1.050 32 R HN 0.737 nan 8.270 nan 0.000 0.461 33 K N 1.305 121.544 120.400 -0.268 0.000 2.361 33 K HA 0.112 4.432 4.320 0.000 0.000 0.194 33 K C 0.216 176.345 176.600 -0.785 0.000 1.032 33 K CA 0.363 56.240 56.287 -0.683 0.000 1.048 33 K CB 0.783 32.972 32.500 -0.517 0.000 0.842 33 K HN 0.211 nan 8.250 nan 0.000 0.526 34 V N 3.553 123.274 119.914 -0.323 0.000 2.378 34 V HA 0.284 4.404 4.120 0.000 0.000 0.288 34 V C -0.114 175.982 176.094 0.002 0.000 1.016 34 V CA -0.829 61.380 62.300 -0.152 0.000 0.840 34 V CB 1.478 33.258 31.823 -0.072 0.000 0.994 34 V HN 0.118 nan 8.190 nan 0.000 0.431 35 R N 3.468 124.035 120.500 0.111 0.000 2.902 35 R HA 0.670 5.010 4.340 0.000 0.000 0.258 35 R C -0.486 175.993 176.300 0.298 0.000 1.071 35 R CA -0.962 55.272 56.100 0.224 0.000 1.024 35 R CB 1.977 32.447 30.300 0.282 0.000 1.184 35 R HN 0.560 nan 8.270 nan 0.000 0.492 36 R N 0.655 121.331 120.500 0.294 0.000 2.474 36 R HA 0.569 4.909 4.340 0.000 0.000 0.295 36 R C -0.382 176.091 176.300 0.288 0.000 0.980 36 R CA -0.565 55.690 56.100 0.258 0.000 0.934 36 R CB 1.230 31.637 30.300 0.178 0.000 1.101 36 R HN 0.317 nan 8.270 nan 0.000 0.469 37 L N 2.136 123.516 121.223 0.262 0.000 2.333 37 L HA 0.354 4.694 4.340 0.000 0.000 0.263 37 L C -0.643 176.368 176.870 0.234 0.000 1.014 37 L CA -1.008 53.960 54.840 0.214 0.000 0.820 37 L CB 1.503 43.690 42.059 0.213 0.000 1.352 37 L HN 0.717 nan 8.230 nan 0.000 0.421 38 Y N 4.437 124.742 120.300 0.008 0.000 3.057 38 Y HA -0.331 4.219 4.550 0.000 0.000 0.192 38 Y C 0.754 176.662 175.900 0.013 0.000 1.448 38 Y CA 0.847 58.941 58.100 -0.009 0.000 1.065 38 Y CB -1.197 37.252 38.460 -0.019 0.000 1.369 38 Y HN 0.882 nan 8.280 nan 0.000 0.460 39 N N -0.647 118.039 118.700 -0.024 0.000 2.753 39 N HA -0.224 4.516 4.740 0.000 0.000 0.251 39 N C 0.956 176.508 175.510 0.069 0.000 1.097 39 N CA 2.090 55.133 53.050 -0.012 0.000 0.786 39 N CB -1.390 37.045 38.487 -0.087 0.000 1.137 39 N HN 1.716 nan 8.380 nan 0.000 0.566 40 G N -2.216 106.656 108.800 0.120 0.000 2.148 40 G HA2 -0.219 3.741 3.960 0.000 0.000 0.203 40 G HA3 -0.219 3.741 3.960 0.000 0.000 0.203 40 G C 0.849 175.835 174.900 0.143 0.000 0.993 40 G CA 1.339 46.514 45.100 0.124 0.000 0.661 40 G HN 0.875 nan 8.290 nan 0.000 0.518 41 K N -0.743 119.774 120.400 0.194 0.000 2.243 41 K HA 0.700 5.020 4.320 0.000 0.000 0.201 41 K C 1.508 178.192 176.600 0.139 0.000 1.051 41 K CA 1.995 58.387 56.287 0.175 0.000 0.970 41 K CB -0.034 32.609 32.500 0.239 0.000 0.755 41 K HN 2.017 nan 8.250 nan 0.000 0.465 42 V N -2.316 117.701 119.914 0.171 0.000 2.876 42 V HA 0.734 4.854 4.120 0.000 0.000 0.312 42 V C -0.643 175.578 176.094 0.211 0.000 1.085 42 V CA -1.390 61.016 62.300 0.177 0.000 0.945 42 V CB 1.745 33.688 31.823 0.200 0.000 1.017 42 V HN 0.179 nan 8.190 nan 0.000 0.428 43 L N 3.621 124.959 121.223 0.191 0.000 2.309 43 L HA 0.928 5.268 4.340 0.000 0.000 0.282 43 L C 0.275 177.278 176.870 0.222 0.000 1.036 43 L CA -0.510 54.443 54.840 0.188 0.000 0.806 43 L CB 1.724 43.857 42.059 0.124 0.000 1.220 43 L HN 1.028 nan 8.230 nan 0.000 0.429 44 A N 2.021 125.002 122.820 0.269 0.000 2.408 44 A HA 0.789 5.109 4.320 0.000 0.000 0.295 44 A C -0.387 177.324 177.584 0.212 0.000 1.040 44 A CA -0.368 51.850 52.037 0.303 0.000 0.707 44 A CB 1.620 20.968 19.000 0.581 0.000 1.235 44 A HN 0.739 nan 8.150 nan 0.000 0.418 45 G N 1.307 110.172 108.800 0.108 0.000 2.530 45 G HA2 0.716 4.676 3.960 0.000 0.000 0.316 45 G HA3 0.716 4.676 3.960 0.000 0.000 0.316 45 G C -0.708 174.189 174.900 -0.005 0.000 1.298 45 G CA -0.552 44.502 45.100 -0.077 0.000 0.948 45 G HN 0.942 nan 8.290 nan 0.000 0.486 46 F N 0.404 120.281 119.950 -0.120 0.000 2.598 46 F HA 0.930 5.457 4.527 0.000 0.000 0.327 46 F C 0.031 175.750 175.800 -0.135 0.000 1.057 46 F CA -2.124 55.801 58.000 -0.125 0.000 0.957 46 F CB 2.018 40.924 39.000 -0.156 0.000 1.278 46 F HN 0.732 nan 8.300 nan 0.000 0.484 47 A N 0.109 122.969 122.820 0.068 0.000 2.566 47 A HA 0.702 5.022 4.320 0.000 0.000 0.297 47 A C -0.134 177.440 177.584 -0.016 0.000 1.059 47 A CA -0.297 51.724 52.037 -0.026 0.000 0.691 47 A CB 1.047 20.008 19.000 -0.065 0.000 1.282 47 A HN 2.276 nan 8.150 nan 0.000 0.401 48 G N 0.358 109.128 108.800 -0.050 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 1.159 176.020 174.900 -0.066 0.000 1.064 48 G CA 0.726 45.790 45.100 -0.059 0.000 0.757 48 G HN 2.957 nan 8.290 nan 0.000 0.484 49 G N 0.153 108.902 108.800 -0.085 0.000 3.038 49 G HA2 0.273 4.233 3.960 0.000 0.000 0.241 49 G HA3 0.273 4.233 3.960 0.000 0.000 0.241 49 G C 1.612 176.463 174.900 -0.082 0.000 0.968 49 G CA 0.984 46.034 45.100 -0.084 0.000 0.949 49 G HN 2.387 nan 8.290 nan 0.000 0.394 50 T N 0.939 115.423 114.554 -0.117 0.000 1.696 50 T HA -0.235 4.115 4.350 0.000 0.000 0.110 50 T C 2.726 177.370 174.700 -0.095 0.000 1.926 50 T CA 3.506 65.501 62.100 -0.175 0.000 0.857 50 T CB -1.172 67.662 68.868 -0.057 0.000 0.808 50 T HN 2.489 nan 8.240 nan 0.000 0.389 51 A N 2.577 125.425 122.820 0.046 0.000 2.018 51 A HA -0.399 3.921 4.320 0.000 0.000 0.250 51 A C 1.990 179.638 177.584 0.105 0.000 2.130 51 A CA 3.503 55.607 52.037 0.112 0.000 0.912 51 A CB -1.836 17.209 19.000 0.075 0.000 0.799 51 A HN 0.906 nan 8.150 nan 0.000 0.504 52 D N -0.501 119.935 120.400 0.060 0.000 2.133 52 D HA 0.012 4.652 4.640 0.000 0.000 0.195 52 D C 2.188 178.522 176.300 0.057 0.000 0.997 52 D CA 1.931 55.971 54.000 0.068 0.000 0.840 52 D CB -0.365 40.458 40.800 0.039 0.000 0.947 52 D HN 0.599 nan 8.370 nan 0.000 0.452 53 A N -0.291 122.523 122.820 -0.010 0.000 1.948 53 A HA -0.204 4.116 4.320 0.000 0.000 0.220 53 A C 2.045 179.549 177.584 -0.132 0.000 1.177 53 A CA 1.208 53.207 52.037 -0.062 0.000 0.636 53 A CB -0.945 18.000 19.000 -0.092 0.000 0.815 53 A HN 0.281 nan 8.150 nan 0.000 0.449 54 F N -0.231 119.640 119.950 -0.132 0.000 2.118 54 F HA -0.121 4.406 4.527 0.000 0.000 0.293 54 F C 3.076 178.880 175.800 0.006 0.000 1.102 54 F CA 1.270 59.174 58.000 -0.160 0.000 1.247 54 F CB -0.268 38.677 39.000 -0.092 0.000 1.017 54 F HN 0.370 nan 8.300 nan 0.000 0.475 55 T N -0.393 114.310 114.554 0.250 0.000 2.897 55 T HA -0.231 4.119 4.350 0.000 0.000 0.271 55 T C 1.750 176.562 174.700 0.187 0.000 1.084 55 T CA 1.267 63.469 62.100 0.171 0.000 1.123 55 T CB -0.565 68.385 68.868 0.136 0.000 0.865 55 T HN 0.226 nan 8.240 nan 0.000 0.496 56 L N -0.590 120.759 121.223 0.211 0.000 2.179 56 L HA 0.238 4.578 4.340 0.000 0.000 0.208 56 L C 2.037 179.070 176.870 0.272 0.000 1.096 56 L CA 1.273 56.262 54.840 0.249 0.000 0.779 56 L CB -0.796 41.381 42.059 0.197 0.000 0.922 56 L HN 0.318 nan 8.230 nan 0.000 0.443 57 F N 1.120 121.105 119.950 0.059 0.000 2.084 57 F HA -0.115 4.412 4.527 0.000 0.000 0.296 57 F C 2.503 178.377 175.800 0.123 0.000 1.111 57 F CA 2.237 60.273 58.000 0.061 0.000 1.224 57 F CB -1.023 37.914 39.000 -0.106 0.000 0.991 57 F HN 0.221 nan 8.300 nan 0.000 0.471 58 E N 0.792 121.004 120.200 0.021 0.000 2.038 58 E HA -0.226 4.124 4.350 0.000 0.000 0.195 58 E C 1.935 178.497 176.600 -0.063 0.000 1.000 58 E CA 1.845 58.176 56.400 -0.115 0.000 0.803 58 E CB -1.400 28.280 29.700 -0.034 0.000 0.750 58 E HN 0.389 nan 8.360 nan 0.000 0.448 59 L N -0.853 120.389 121.223 0.032 0.000 2.189 59 L HA -0.027 4.313 4.340 0.000 0.000 0.214 59 L C 2.299 179.213 176.870 0.073 0.000 1.097 59 L CA 1.626 56.486 54.840 0.033 0.000 0.764 59 L CB -0.621 41.470 42.059 0.053 0.000 0.900 59 L HN 0.537 nan 8.230 nan 0.000 0.436 60 F N -0.529 119.393 119.950 -0.047 0.000 2.615 60 F HA -0.018 4.509 4.527 0.000 0.000 0.297 60 F C 2.314 178.062 175.800 -0.087 0.000 1.124 60 F CA 0.774 58.751 58.000 -0.037 0.000 1.451 60 F CB 0.039 39.054 39.000 0.025 0.000 1.103 60 F HN 0.197 nan 8.300 nan 0.000 0.569 61 E N 0.464 120.559 120.200 -0.175 0.000 2.033 61 E HA -0.134 4.216 4.350 0.000 0.000 0.189 61 E C 2.501 178.992 176.600 -0.182 0.000 0.979 61 E CA 1.057 57.309 56.400 -0.247 0.000 0.802 61 E CB -0.088 29.434 29.700 -0.295 0.000 0.763 61 E HN 0.273 nan 8.360 nan 0.000 0.449 62 R N 0.999 121.419 120.500 -0.134 0.000 2.355 62 R HA -0.116 4.224 4.340 0.000 0.000 0.219 62 R C 1.809 178.060 176.300 -0.081 0.000 1.107 62 R CA 1.768 57.813 56.100 -0.091 0.000 1.021 62 R CB -0.705 29.552 30.300 -0.073 0.000 0.852 62 R HN -0.033 nan 8.270 nan 0.000 0.475 63 K N -0.862 119.448 120.400 -0.150 0.000 2.348 63 K HA 0.388 4.708 4.320 0.000 0.000 0.194 63 K C 1.786 178.258 176.600 -0.213 0.000 1.052 63 K CA 0.225 56.405 56.287 -0.178 0.000 1.004 63 K CB 0.324 32.672 32.500 -0.254 0.000 0.873 63 K HN 0.364 nan 8.250 nan 0.000 0.523 64 L N 0.379 121.431 121.223 -0.284 0.000 2.145 64 L HA 0.033 4.373 4.340 0.000 0.000 0.201 64 L C 1.468 178.368 176.870 0.050 0.000 1.075 64 L CA 1.179 55.881 54.840 -0.229 0.000 0.773 64 L CB -0.196 41.679 42.059 -0.306 0.000 0.936 64 L HN 0.215 nan 8.230 nan 0.000 0.451 65 E N 0.042 120.292 120.200 0.082 0.000 2.545 65 E HA 0.370 4.720 4.350 0.000 0.000 0.271 65 E C 0.578 177.204 176.600 0.044 0.000 1.508 65 E CA 0.814 57.277 56.400 0.104 0.000 1.774 65 E CB -0.502 29.188 29.700 -0.017 0.000 1.460 65 E HN 0.413 nan 8.360 nan 0.000 0.449 66 M N -0.927 118.718 119.600 0.075 0.000 3.311 66 M HA 0.374 4.854 4.480 0.000 0.000 0.513 66 M C 0.438 176.738 176.300 0.000 0.000 1.481 66 M CA 0.467 55.796 55.300 0.048 0.000 0.844 66 M CB -0.529 32.127 32.600 0.093 0.000 1.927 66 M HN 0.428 nan 8.290 nan 0.000 0.660 67 H N -0.222 118.784 119.070 -0.106 0.000 3.109 67 H HA 0.494 5.050 4.556 0.000 0.000 0.248 67 H C 0.451 175.568 175.328 -0.352 0.000 1.177 67 H CA 0.508 56.454 56.048 -0.169 0.000 0.977 67 H CB 0.538 30.224 29.762 -0.126 0.000 2.165 67 H HN 0.701 nan 8.280 nan 0.000 0.693 68 Q N -0.190 119.505 119.800 -0.174 0.000 2.480 68 Q HA -0.229 4.111 4.340 0.000 0.000 0.265 68 Q C 1.107 176.780 176.000 -0.545 0.000 1.072 68 Q CA 0.826 56.477 55.803 -0.254 0.000 1.018 68 Q CB -1.837 26.630 28.738 -0.451 0.000 1.433 68 Q HN 0.768 nan 8.270 nan 0.000 0.513 69 G N -0.289 108.099 108.800 -0.688 0.000 2.153 69 G HA2 -0.351 3.609 3.960 0.000 0.000 0.252 69 G HA3 -0.351 3.609 3.960 0.000 0.000 0.252 69 G C -0.236 174.460 174.900 -0.339 0.000 0.994 69 G CA 0.479 44.994 45.100 -0.975 0.000 0.698 69 G HN 0.749 nan 8.290 nan 0.000 0.521 70 H N -0.062 118.876 119.070 -0.219 0.000 3.205 70 H HA 0.307 4.863 4.556 0.000 0.000 0.262 70 H C 1.794 177.069 175.328 -0.088 0.000 1.333 70 H CA -0.555 55.429 56.048 -0.108 0.000 1.499 70 H CB 0.743 30.487 29.762 -0.030 0.000 1.609 70 H HN 0.208 nan 8.280 nan 0.000 0.498 71 L N 3.184 124.440 121.223 0.055 0.000 1.987 71 L HA -0.316 4.024 4.340 0.000 0.000 0.230 71 L C 2.080 179.039 176.870 0.149 0.000 1.089 71 L CA 1.635 56.545 54.840 0.118 0.000 0.802 71 L CB -0.607 41.537 42.059 0.141 0.000 0.905 71 L HN 0.508 nan 8.230 nan 0.000 0.441 72 L N -0.179 121.103 121.223 0.098 0.000 2.013 72 L HA -0.262 4.078 4.340 0.000 0.000 0.212 72 L C 2.826 179.739 176.870 0.071 0.000 1.073 72 L CA 2.943 57.831 54.840 0.079 0.000 0.753 72 L CB -1.424 40.656 42.059 0.036 0.000 0.890 72 L HN 0.438 nan 8.230 nan 0.000 0.432 73 K N -1.475 118.961 120.400 0.060 0.000 2.057 73 K HA -0.108 4.212 4.320 0.000 0.000 0.206 73 K C 2.162 178.714 176.600 -0.080 0.000 1.050 73 K CA 1.738 58.048 56.287 0.039 0.000 0.935 73 K CB -1.424 31.158 32.500 0.137 0.000 0.715 73 K HN 0.551 nan 8.250 nan 0.000 0.439 74 S N 0.638 116.263 115.700 -0.125 0.000 2.370 74 S HA -0.044 4.426 4.470 0.000 0.000 0.226 74 S C 2.545 177.138 174.600 -0.012 0.000 1.033 74 S CA 1.153 59.183 58.200 -0.284 0.000 1.011 74 S CB -0.474 62.476 63.200 -0.417 0.000 0.852 74 S HN 0.802 nan 8.310 nan 0.000 0.457 75 A N 1.440 124.401 122.820 0.235 0.000 1.851 75 A HA -0.082 4.238 4.320 0.000 0.000 0.216 75 A C 2.375 180.059 177.584 0.166 0.000 1.195 75 A CA 1.872 54.109 52.037 0.334 0.000 0.622 75 A CB -1.068 18.078 19.000 0.244 0.000 0.831 75 A HN 0.357 nan 8.150 nan 0.000 0.444 76 V N 0.180 120.149 119.914 0.092 0.000 2.490 76 V HA -0.170 3.950 4.120 0.000 0.000 0.250 76 V C 3.027 179.145 176.094 0.041 0.000 1.061 76 V CA 2.508 64.847 62.300 0.066 0.000 1.064 76 V CB -1.588 30.264 31.823 0.047 0.000 0.670 76 V HN 0.787 nan 8.190 nan 0.000 0.461 77 E N 0.285 120.470 120.200 -0.025 0.000 2.110 77 E HA -0.239 4.111 4.350 0.000 0.000 0.193 77 E C 2.081 178.661 176.600 -0.034 0.000 0.988 77 E CA 1.697 58.057 56.400 -0.067 0.000 0.804 77 E CB -0.534 29.013 29.700 -0.255 0.000 0.745 77 E HN 0.472 nan 8.360 nan 0.000 0.458 78 L N 0.294 121.524 121.223 0.012 0.000 2.072 78 L HA 0.298 4.638 4.340 0.000 0.000 0.205 78 L C 2.748 179.695 176.870 0.127 0.000 1.079 78 L CA 2.133 57.000 54.840 0.046 0.000 0.752 78 L CB -0.810 41.366 42.059 0.195 0.000 0.906 78 L HN 0.315 nan 8.230 nan 0.000 0.436 79 A N -0.006 122.950 122.820 0.226 0.000 1.877 79 A HA -0.198 4.122 4.320 0.000 0.000 0.216 79 A C 2.527 180.256 177.584 0.242 0.000 1.186 79 A CA 2.556 54.785 52.037 0.320 0.000 0.620 79 A CB -1.073 18.043 19.000 0.195 0.000 0.822 79 A HN 0.442 nan 8.150 nan 0.000 0.443 80 K N -0.279 120.192 120.400 0.118 0.000 2.360 80 K HA -0.160 4.160 4.320 0.000 0.000 0.201 80 K C 1.325 177.944 176.600 0.033 0.000 1.046 80 K CA 1.814 58.146 56.287 0.075 0.000 0.940 80 K CB -0.886 31.640 32.500 0.042 0.000 0.748 80 K HN 0.506 nan 8.250 nan 0.000 0.465 81 D N -1.654 118.720 120.400 -0.043 0.000 2.363 81 D HA -0.009 4.631 4.640 0.000 0.000 0.226 81 D C 0.958 177.095 176.300 -0.273 0.000 1.020 81 D CA 0.085 53.966 54.000 -0.199 0.000 0.892 81 D CB 0.061 40.648 40.800 -0.354 0.000 0.900 81 D HN 0.670 nan 8.370 nan 0.000 0.531 82 W N -0.103 121.205 121.300 0.014 0.000 2.968 82 W HA 0.172 4.832 4.660 0.000 0.000 0.253 82 W C 1.054 177.578 176.519 0.010 0.000 1.150 82 W CA -0.173 57.179 57.345 0.012 0.000 1.463 82 W CB 0.113 29.580 29.460 0.012 0.000 0.906 82 W HN -0.103 nan 8.180 nan 0.000 0.650 83 R N 1.008 121.644 120.500 0.226 0.000 2.541 83 R HA 0.058 4.398 4.340 0.000 0.000 0.245 83 R C 0.856 177.206 176.300 0.083 0.000 1.154 83 R CA 0.488 56.669 56.100 0.135 0.000 1.179 83 R CB -0.328 30.038 30.300 0.110 0.000 1.189 83 R HN -0.059 nan 8.270 nan 0.000 0.526 84 T N -3.684 110.912 114.554 0.070 0.000 2.864 84 T HA 0.191 4.541 4.350 0.000 0.000 0.276 84 T C 0.633 175.356 174.700 0.038 0.000 1.006 84 T CA -0.769 61.355 62.100 0.039 0.000 0.970 84 T CB 1.009 69.886 68.868 0.015 0.000 1.420 84 T HN -0.148 nan 8.240 nan 0.000 0.601 85 D N -0.082 120.333 120.400 0.025 0.000 2.091 85 D HA 0.028 4.668 4.640 0.000 0.000 0.199 85 D C 1.109 177.424 176.300 0.024 0.000 0.980 85 D CA 0.963 54.977 54.000 0.023 0.000 0.831 85 D CB -0.075 40.734 40.800 0.015 0.000 0.987 85 D HN 0.459 nan 8.370 nan 0.000 0.460 86 R N 1.028 121.537 120.500 0.015 0.000 2.296 86 R HA 0.511 4.851 4.340 0.000 0.000 0.327 86 R C -0.508 175.799 176.300 0.011 0.000 1.137 86 R CA -0.442 55.664 56.100 0.011 0.000 1.020 86 R CB 0.241 30.540 30.300 -0.002 0.000 1.110 86 R HN 0.056 nan 8.270 nan 0.000 0.499 87 A N 3.754 126.598 122.820 0.041 0.000 2.455 87 A HA 0.037 4.357 4.320 0.000 0.000 0.244 87 A C 0.150 177.746 177.584 0.020 0.000 1.099 87 A CA -0.209 51.874 52.037 0.077 0.000 0.786 87 A CB 0.311 19.397 19.000 0.143 0.000 1.051 87 A HN 0.831 nan 8.150 nan 0.000 0.508 88 L N 1.253 122.470 121.223 -0.011 0.000 2.843 88 L HA 0.322 4.662 4.340 0.000 0.000 0.234 88 L C 0.774 177.728 176.870 0.141 0.000 1.264 88 L CA -0.165 54.580 54.840 -0.159 0.000 1.052 88 L CB -0.927 40.695 42.059 -0.729 0.000 1.372 88 L HN 1.094 nan 8.230 nan 0.000 0.466 89 R N 1.173 121.776 120.500 0.170 0.000 3.840 89 R HA -0.285 4.055 4.340 0.000 0.000 0.475 89 R C -0.641 175.863 176.300 0.340 0.000 0.241 89 R CA 1.960 58.183 56.100 0.205 0.000 1.492 89 R CB -0.506 29.897 30.300 0.171 0.000 1.021 89 R HN 0.354 nan 8.270 nan 0.000 0.556 90 K N -0.156 120.398 120.400 0.256 0.000 2.589 90 K HA 0.559 4.879 4.320 0.000 0.000 0.253 90 K C -1.544 175.099 176.600 0.071 0.000 0.974 90 K CA -0.366 56.000 56.287 0.131 0.000 0.835 90 K CB 1.293 33.812 32.500 0.032 0.000 1.272 90 K HN 0.319 nan 8.250 nan 0.000 0.444 91 L N 2.352 123.573 121.223 -0.004 0.000 2.295 91 L HA 0.431 4.771 4.340 0.000 0.000 0.285 91 L C 0.576 177.405 176.870 -0.069 0.000 1.035 91 L CA -0.740 54.103 54.840 0.005 0.000 0.806 91 L CB 1.953 44.061 42.059 0.081 0.000 1.214 91 L HN 0.742 nan 8.230 nan 0.000 0.426 92 E N 3.927 124.107 120.200 -0.035 0.000 2.110 92 E HA 0.525 4.875 4.350 0.000 0.000 0.300 92 E C -0.377 176.193 176.600 -0.050 0.000 1.278 92 E CA -0.095 56.274 56.400 -0.051 0.000 1.365 92 E CB 0.327 30.005 29.700 -0.037 0.000 1.283 92 E HN 0.596 nan 8.360 nan 0.000 0.490 93 A N 1.469 124.252 122.820 -0.063 0.000 2.544 93 A HA 0.719 5.039 4.320 0.000 0.000 0.291 93 A C -1.032 176.518 177.584 -0.057 0.000 1.055 93 A CA -0.899 51.111 52.037 -0.045 0.000 0.651 93 A CB 1.145 20.139 19.000 -0.010 0.000 1.296 93 A HN 0.292 nan 8.150 nan 0.000 0.431 94 M N -0.326 119.255 119.600 -0.031 0.000 2.569 94 M HA 0.875 5.355 4.480 0.000 0.000 0.279 94 M C -2.146 174.156 176.300 0.004 0.000 1.253 94 M CA -0.749 54.527 55.300 -0.040 0.000 0.867 94 M CB 1.693 34.252 32.600 -0.068 0.000 1.727 94 M HN 0.484 nan 8.290 nan 0.000 0.467 95 L N 2.125 123.337 121.223 -0.017 0.000 2.354 95 L HA 0.703 5.043 4.340 0.000 0.000 0.269 95 L C -1.008 175.832 176.870 -0.049 0.000 1.005 95 L CA -0.549 54.292 54.840 0.003 0.000 0.819 95 L CB 2.331 44.376 42.059 -0.023 0.000 1.311 95 L HN 0.715 nan 8.230 nan 0.000 0.423 96 I N 3.251 123.809 120.570 -0.021 0.000 2.382 96 I HA 0.474 4.644 4.170 0.000 0.000 0.286 96 I C -0.719 175.391 176.117 -0.013 0.000 1.002 96 I CA -0.888 60.391 61.300 -0.034 0.000 1.135 96 I CB 1.671 39.654 38.000 -0.028 0.000 1.288 96 I HN 0.311 nan 8.210 nan 0.000 0.448 97 V N 3.335 123.223 119.914 -0.045 0.000 2.555 97 V HA 1.024 5.145 4.120 0.000 0.000 0.302 97 V C -0.338 175.790 176.094 0.057 0.000 1.038 97 V CA -0.422 61.884 62.300 0.010 0.000 0.887 97 V CB 1.566 33.311 31.823 -0.130 0.000 0.991 97 V HN 0.808 nan 8.190 nan 0.000 0.434 98 A N 3.431 126.313 122.820 0.104 0.000 2.577 98 A HA 0.816 5.136 4.320 0.000 0.000 0.297 98 A C -1.191 176.453 177.584 0.101 0.000 1.060 98 A CA -0.211 51.878 52.037 0.087 0.000 0.697 98 A CB 1.786 20.819 19.000 0.054 0.000 1.281 98 A HN 1.253 nan 8.150 nan 0.000 0.402 99 D N 0.983 121.434 120.400 0.084 0.000 2.689 99 D HA 0.629 5.269 4.640 0.000 0.000 0.255 99 D C 1.055 177.387 176.300 0.054 0.000 1.113 99 D CA 0.262 54.306 54.000 0.075 0.000 1.115 99 D CB 0.156 40.995 40.800 0.065 0.000 1.334 99 D HN 0.562 nan 8.370 nan 0.000 0.621 100 E N -0.641 119.587 120.200 0.047 0.000 2.130 100 E HA -0.130 4.220 4.350 0.000 0.000 0.196 100 E C 2.013 178.630 176.600 0.028 0.000 0.998 100 E CA 3.113 59.536 56.400 0.037 0.000 0.806 100 E CB -1.275 28.446 29.700 0.035 0.000 0.738 100 E HN 0.710 nan 8.360 nan 0.000 0.459 101 K N 0.400 120.815 120.400 0.025 0.000 1.992 101 K HA 0.135 4.455 4.320 0.000 0.000 0.210 101 K C 1.469 178.079 176.600 0.017 0.000 1.036 101 K CA 1.202 57.498 56.287 0.015 0.000 0.946 101 K CB 0.006 32.509 32.500 0.005 0.000 0.742 101 K HN 0.434 nan 8.250 nan 0.000 0.442 102 E N -0.533 119.682 120.200 0.025 0.000 2.316 102 E HA 0.528 4.878 4.350 0.000 0.000 0.258 102 E C -1.052 175.570 176.600 0.036 0.000 0.952 102 E CA -0.487 55.929 56.400 0.026 0.000 0.818 102 E CB 1.873 31.588 29.700 0.026 0.000 1.260 102 E HN 0.504 nan 8.360 nan 0.000 0.416 103 S N 0.167 115.884 115.700 0.028 0.000 2.548 103 S HA 0.767 5.237 4.470 0.000 0.000 0.276 103 S C -0.528 174.080 174.600 0.012 0.000 1.129 103 S CA -0.819 57.396 58.200 0.025 0.000 0.931 103 S CB 1.053 64.263 63.200 0.016 0.000 1.068 103 S HN 0.360 nan 8.310 nan 0.000 0.480 104 L N 1.924 123.148 121.223 0.001 0.000 2.389 104 L HA 0.706 5.046 4.340 0.000 0.000 0.249 104 L C -1.236 175.604 176.870 -0.050 0.000 1.083 104 L CA -1.131 53.697 54.840 -0.020 0.000 0.876 104 L CB 2.078 44.127 42.059 -0.016 0.000 1.489 104 L HN 0.831 nan 8.230 nan 0.000 0.412 105 I N 1.435 121.970 120.570 -0.058 0.000 2.500 105 I HA 0.497 4.667 4.170 0.000 0.000 0.286 105 I C -1.560 174.508 176.117 -0.081 0.000 1.063 105 I CA -0.267 60.990 61.300 -0.072 0.000 1.062 105 I CB 1.460 39.427 38.000 -0.056 0.000 1.223 105 I HN 0.427 nan 8.210 nan 0.000 0.435 106 I N 6.684 127.188 120.570 -0.110 0.000 2.406 106 I HA 0.392 4.562 4.170 0.000 0.000 0.290 106 I C 0.191 176.248 176.117 -0.101 0.000 0.999 106 I CA -0.528 60.714 61.300 -0.098 0.000 1.124 106 I CB 2.198 40.116 38.000 -0.136 0.000 1.289 106 I HN 0.543 nan 8.210 nan 0.000 0.441 107 T N 0.967 115.442 114.554 -0.132 0.000 2.902 107 T HA 0.400 4.750 4.350 0.000 0.000 0.283 107 T C 0.933 175.390 174.700 -0.404 0.000 1.009 107 T CA -0.714 61.263 62.100 -0.205 0.000 1.051 107 T CB 1.769 70.518 68.868 -0.199 0.000 0.999 107 T HN 0.754 nan 8.240 nan 0.000 0.474 108 G N 1.184 109.716 108.800 -0.447 0.000 3.262 108 G HA2 0.237 4.197 3.960 0.000 0.000 0.222 108 G HA3 0.237 4.197 3.960 0.000 0.000 0.222 108 G C 0.684 174.797 174.900 -1.311 0.000 1.269 108 G CA -0.145 44.455 45.100 -0.834 0.000 1.032 108 G HN 0.842 nan 8.290 nan 0.000 0.502 109 I N -1.069 118.857 120.570 -1.073 0.000 4.181 109 I HA 0.280 4.450 4.170 0.000 0.000 0.331 109 I C 1.487 177.116 176.117 -0.813 0.000 1.312 109 I CA 0.394 61.190 61.300 -0.841 0.000 1.146 109 I CB 0.723 38.489 38.000 -0.389 0.000 1.074 109 I HN 0.178 nan 8.210 nan 0.000 0.402 110 G N 2.735 111.083 108.800 -0.754 0.000 2.455 110 G HA2 -0.124 3.836 3.960 0.000 0.000 0.169 110 G HA3 -0.124 3.836 3.960 0.000 0.000 0.169 110 G C -0.810 174.092 174.900 0.003 0.000 1.074 110 G CA -0.247 44.806 45.100 -0.079 0.000 0.796 110 G HN 0.400 nan 8.290 nan 0.000 0.489 111 D N -0.883 119.486 120.400 -0.053 0.000 2.753 111 D HA 0.566 5.206 4.640 0.000 0.000 0.224 111 D C -0.626 175.667 176.300 -0.013 0.000 1.213 111 D CA -0.753 53.237 54.000 -0.018 0.000 0.833 111 D CB 2.346 43.118 40.800 -0.046 0.000 1.607 111 D HN 0.299 nan 8.370 nan 0.000 0.463 112 V N 0.592 120.511 119.914 0.007 0.000 2.448 112 V HA 0.473 4.593 4.120 0.000 0.000 0.295 112 V C -0.118 175.972 176.094 -0.006 0.000 1.025 112 V CA -0.751 61.551 62.300 0.004 0.000 0.859 112 V CB 1.725 33.567 31.823 0.032 0.000 0.988 112 V HN 0.519 nan 8.190 nan 0.000 0.431 113 V N 4.435 124.338 119.914 -0.019 0.000 2.540 113 V HA 0.470 4.590 4.120 0.000 0.000 0.302 113 V C -0.284 175.800 176.094 -0.016 0.000 1.035 113 V CA -0.739 61.550 62.300 -0.019 0.000 0.873 113 V CB 1.745 33.551 31.823 -0.029 0.000 0.992 113 V HN 0.905 nan 8.190 nan 0.000 0.428 114 Q N 3.758 123.552 119.800 -0.010 0.000 2.230 114 Q HA 0.433 4.773 4.340 0.000 0.000 0.248 114 Q C -2.279 173.715 176.000 -0.011 0.000 0.915 114 Q CA -1.612 54.186 55.803 -0.007 0.000 0.900 114 Q CB 1.466 30.203 28.738 -0.002 0.000 1.229 114 Q HN 0.517 nan 8.270 nan 0.000 0.439 115 P HA -0.006 nan 4.420 nan 0.000 0.273 115 P C -0.512 176.781 177.300 -0.011 0.000 1.258 115 P CA 0.102 63.194 63.100 -0.013 0.000 0.802 115 P CB 0.332 32.025 31.700 -0.011 0.000 1.040 116 E N -0.614 119.579 120.200 -0.012 0.000 2.254 116 E HA 0.462 4.812 4.350 0.000 0.000 0.261 116 E C 1.575 178.170 176.600 -0.008 0.000 1.051 116 E CA 0.093 56.486 56.400 -0.010 0.000 0.902 116 E CB -1.031 28.662 29.700 -0.012 0.000 1.168 116 E HN 0.480 nan 8.360 nan 0.000 0.423 117 E N 0.353 120.549 120.200 -0.007 0.000 2.200 117 E HA -0.369 3.981 4.350 0.000 0.000 0.211 117 E C 1.508 178.105 176.600 -0.005 0.000 1.048 117 E CA 2.647 59.044 56.400 -0.005 0.000 0.851 117 E CB -1.255 28.443 29.700 -0.004 0.000 0.747 117 E HN 0.858 nan 8.360 nan 0.000 0.462 118 D N -1.250 119.146 120.400 -0.007 0.000 2.371 118 D HA -0.072 4.568 4.640 0.000 0.000 0.221 118 D C 0.541 176.836 176.300 -0.007 0.000 0.986 118 D CA 0.704 54.700 54.000 -0.007 0.000 0.899 118 D CB 0.163 40.959 40.800 -0.008 0.000 0.902 118 D HN 0.291 nan 8.370 nan 0.000 0.530 119 Q N -0.558 119.237 119.800 -0.008 0.000 2.470 119 Q HA -0.152 4.188 4.340 0.000 0.000 0.294 119 Q C -0.742 175.251 176.000 -0.011 0.000 1.356 119 Q CA 0.650 56.449 55.803 -0.007 0.000 0.805 119 Q CB -1.916 26.820 28.738 -0.003 0.000 1.157 119 Q HN 0.605 nan 8.270 nan 0.000 0.431 120 I N 0.643 121.203 120.570 -0.016 0.000 2.509 120 I HA 0.528 4.698 4.170 0.000 0.000 0.293 120 I C 0.188 176.289 176.117 -0.027 0.000 1.020 120 I CA -0.779 60.508 61.300 -0.022 0.000 1.088 120 I CB 1.738 39.724 38.000 -0.023 0.000 1.267 120 I HN 0.012 nan 8.210 nan 0.000 0.430 121 L N 5.333 126.537 121.223 -0.032 0.000 2.431 121 L HA 0.869 5.209 4.340 0.000 0.000 0.266 121 L C -0.618 176.224 176.870 -0.047 0.000 0.978 121 L CA -0.591 54.227 54.840 -0.037 0.000 0.822 121 L CB 2.146 44.185 42.059 -0.033 0.000 1.310 121 L HN 0.715 nan 8.230 nan 0.000 0.409 122 A N 3.694 126.482 122.820 -0.054 0.000 2.539 122 A HA 0.970 5.290 4.320 0.000 0.000 0.296 122 A C -1.121 176.420 177.584 -0.070 0.000 1.073 122 A CA -0.472 51.527 52.037 -0.064 0.000 0.700 122 A CB 2.210 21.170 19.000 -0.067 0.000 1.296 122 A HN 0.721 nan 8.150 nan 0.000 0.405 123 I N -2.039 118.486 120.570 -0.075 0.000 3.181 123 I HA 0.944 5.114 4.170 0.000 0.000 0.311 123 I C 0.191 176.260 176.117 -0.080 0.000 1.287 123 I CA -0.366 60.888 61.300 -0.077 0.000 0.958 123 I CB 1.998 39.958 38.000 -0.066 0.000 1.294 123 I HN 2.152 nan 8.210 nan 0.000 0.467 124 G N 1.959 110.711 108.800 -0.079 0.000 2.663 124 G HA2 -0.065 3.895 3.960 0.000 0.000 0.686 124 G HA3 -0.065 3.895 3.960 0.000 0.000 0.686 124 G C 0.310 175.166 174.900 -0.073 0.000 1.288 124 G CA 0.023 45.081 45.100 -0.071 0.000 0.836 124 G HN 1.664 nan 8.290 nan 0.000 0.584 125 S N -0.659 115.020 115.700 -0.036 0.000 2.368 125 S HA -0.046 4.424 4.470 0.000 0.000 0.226 125 S C 2.487 177.051 174.600 -0.061 0.000 1.044 125 S CA 2.352 60.553 58.200 0.001 0.000 1.062 125 S CB -0.704 62.581 63.200 0.142 0.000 0.931 125 S HN 2.316 nan 8.310 nan 0.000 0.440 126 G N 0.785 109.588 108.800 0.005 0.000 2.956 126 G HA2 0.384 4.344 3.960 0.000 0.000 0.207 126 G HA3 0.384 4.344 3.960 0.000 0.000 0.207 126 G C 1.089 175.901 174.900 -0.148 0.000 1.162 126 G CA 0.319 45.426 45.100 0.012 0.000 0.796 126 G HN 0.664 nan 8.290 nan 0.000 0.527 127 G N 1.994 110.679 108.800 -0.192 0.000 2.777 127 G HA2 -0.346 3.614 3.960 0.000 0.000 0.217 127 G HA3 -0.346 3.614 3.960 0.000 0.000 0.217 127 G C 1.649 176.425 174.900 -0.207 0.000 1.295 127 G CA 0.995 45.991 45.100 -0.173 0.000 0.800 127 G HN 0.455 nan 8.290 nan 0.000 0.637 128 N N 0.083 118.595 118.700 -0.312 0.000 2.348 128 N HA -0.108 4.632 4.740 0.000 0.000 0.185 128 N C 1.948 177.362 175.510 -0.160 0.000 1.019 128 N CA 1.210 54.114 53.050 -0.243 0.000 0.880 128 N CB -0.339 37.993 38.487 -0.257 0.000 0.965 128 N HN 0.640 nan 8.380 nan 0.000 0.437 129 Y N 1.239 121.534 120.300 -0.008 0.000 2.163 129 Y HA -0.099 4.451 4.550 0.000 0.000 0.288 129 Y C 2.678 178.569 175.900 -0.015 0.000 1.136 129 Y CA 0.691 58.786 58.100 -0.008 0.000 1.147 129 Y CB -0.196 38.263 38.460 -0.002 0.000 0.987 129 Y HN 0.046 nan 8.280 nan 0.000 0.509 130 A N 0.232 123.103 122.820 0.086 0.000 1.898 130 A HA -0.191 4.129 4.320 0.000 0.000 0.216 130 A C 2.105 179.687 177.584 -0.003 0.000 1.181 130 A CA 1.550 53.603 52.037 0.026 0.000 0.620 130 A CB -0.975 18.018 19.000 -0.012 0.000 0.819 130 A HN 0.468 nan 8.150 nan 0.000 0.442 131 L N -0.157 121.053 121.223 -0.021 0.000 2.191 131 L HA -0.074 4.266 4.340 0.000 0.000 0.212 131 L C 2.222 179.087 176.870 -0.007 0.000 1.103 131 L CA 2.471 57.295 54.840 -0.026 0.000 0.769 131 L CB -0.499 41.534 42.059 -0.044 0.000 0.908 131 L HN 0.244 nan 8.230 nan 0.000 0.438 132 S N -0.323 115.387 115.700 0.016 0.000 2.377 132 S HA 0.066 4.536 4.470 0.000 0.000 0.223 132 S C 2.061 176.674 174.600 0.022 0.000 1.030 132 S CA 0.821 59.038 58.200 0.028 0.000 0.970 132 S CB -0.365 62.874 63.200 0.064 0.000 0.830 132 S HN 0.661 nan 8.310 nan 0.000 0.473 133 A N 1.669 124.505 122.820 0.025 0.000 1.929 133 A HA 0.256 4.576 4.320 0.000 0.000 0.216 133 A C 2.296 179.877 177.584 -0.006 0.000 1.176 133 A CA 1.467 53.510 52.037 0.011 0.000 0.628 133 A CB -1.001 18.007 19.000 0.012 0.000 0.816 133 A HN 0.471 nan 8.150 nan 0.000 0.444 134 A N 0.282 123.094 122.820 -0.013 0.000 1.845 134 A HA -0.190 4.130 4.320 0.000 0.000 0.215 134 A C 2.227 179.802 177.584 -0.016 0.000 1.195 134 A CA 1.624 53.647 52.037 -0.023 0.000 0.616 134 A CB -0.591 18.390 19.000 -0.031 0.000 0.832 134 A HN 0.526 nan 8.150 nan 0.000 0.443 135 R N -0.487 120.006 120.500 -0.012 0.000 2.117 135 R HA -0.150 4.190 4.340 0.000 0.000 0.243 135 R C 2.461 178.758 176.300 -0.006 0.000 1.143 135 R CA 1.236 57.331 56.100 -0.009 0.000 0.968 135 R CB -0.587 29.709 30.300 -0.007 0.000 0.863 135 R HN 0.546 nan 8.270 nan 0.000 0.444 136 A N 1.251 124.069 122.820 -0.003 0.000 1.865 136 A HA -0.190 4.130 4.320 0.000 0.000 0.217 136 A C 2.029 179.611 177.584 -0.004 0.000 1.191 136 A CA 1.344 53.380 52.037 -0.002 0.000 0.623 136 A CB -0.467 18.534 19.000 0.001 0.000 0.826 136 A HN 0.086 nan 8.150 nan 0.000 0.444 137 L N -0.550 120.669 121.223 -0.007 0.000 1.988 137 L HA -0.107 4.233 4.340 0.000 0.000 0.207 137 L C 2.674 179.540 176.870 -0.007 0.000 1.071 137 L CA 1.528 56.363 54.840 -0.008 0.000 0.744 137 L CB -1.189 40.861 42.059 -0.014 0.000 0.893 137 L HN 0.195 nan 8.230 nan 0.000 0.433 138 V N -0.146 119.762 119.914 -0.009 0.000 2.317 138 V HA -0.343 3.777 4.120 0.000 0.000 0.251 138 V C 2.341 178.432 176.094 -0.005 0.000 1.065 138 V CA 2.036 64.332 62.300 -0.007 0.000 1.049 138 V CB -0.605 31.212 31.823 -0.009 0.000 0.651 138 V HN 0.527 nan 8.190 nan 0.000 0.450 139 E N -0.515 119.682 120.200 -0.005 0.000 2.358 139 E HA -0.037 4.313 4.350 0.000 0.000 0.195 139 E C 1.207 177.806 176.600 -0.002 0.000 1.010 139 E CA 0.565 56.963 56.400 -0.003 0.000 0.856 139 E CB 0.002 29.701 29.700 -0.003 0.000 0.795 139 E HN 0.602 nan 8.360 nan 0.000 0.504 140 N N -0.173 118.525 118.700 -0.002 0.000 2.160 140 N HA 0.046 4.786 4.740 0.000 0.000 0.226 140 N C -0.327 175.182 175.510 -0.001 0.000 1.256 140 N CA 0.206 53.255 53.050 -0.001 0.000 0.890 140 N CB 1.757 40.243 38.487 -0.001 0.000 1.116 140 N HN -0.055 nan 8.380 nan 0.000 0.517 141 T N -0.685 113.868 114.554 -0.001 0.000 2.812 141 T HA 0.281 4.631 4.350 0.000 0.000 0.294 141 T C -0.267 174.433 174.700 0.001 0.000 1.159 141 T CA -0.218 61.882 62.100 -0.000 0.000 1.008 141 T CB 1.729 70.596 68.868 -0.001 0.000 1.289 141 T HN -0.231 nan 8.240 nan 0.000 0.514 142 E N 0.778 120.980 120.200 0.003 0.000 2.460 142 E HA 0.270 4.620 4.350 0.000 0.000 0.200 142 E C 0.525 177.128 176.600 0.006 0.000 1.011 142 E CA -0.060 56.343 56.400 0.004 0.000 0.912 142 E CB -0.101 29.602 29.700 0.004 0.000 0.953 142 E HN 0.574 nan 8.360 nan 0.000 0.494 143 L N 2.535 123.762 121.223 0.006 0.000 2.613 143 L HA -0.116 4.224 4.340 0.000 0.000 0.304 143 L C 1.051 177.930 176.870 0.014 0.000 1.266 143 L CA 0.253 55.099 54.840 0.010 0.000 0.868 143 L CB -0.301 41.761 42.059 0.005 0.000 1.111 143 L HN 0.029 nan 8.230 nan 0.000 0.515 144 S N 1.760 117.476 115.700 0.025 0.000 2.593 144 S HA 0.308 4.778 4.470 0.000 0.000 0.269 144 S C 1.118 175.740 174.600 0.037 0.000 1.334 144 S CA -0.330 57.891 58.200 0.035 0.000 1.015 144 S CB 1.539 64.770 63.200 0.051 0.000 0.912 144 S HN 0.703 nan 8.310 nan 0.000 0.541 145 A N 0.655 123.497 122.820 0.037 0.000 2.076 145 A HA -0.163 4.157 4.320 0.000 0.000 0.220 145 A C 2.105 179.705 177.584 0.026 0.000 1.160 145 A CA 1.706 53.757 52.037 0.022 0.000 0.653 145 A CB -1.230 17.784 19.000 0.023 0.000 0.801 145 A HN 1.040 nan 8.150 nan 0.000 0.455 146 H N -0.265 118.789 119.070 -0.026 0.000 2.317 146 H HA -0.031 4.525 4.556 0.000 0.000 0.304 146 H C 1.904 177.202 175.328 -0.049 0.000 1.067 146 H CA 1.680 57.706 56.048 -0.036 0.000 1.352 146 H CB -0.060 29.689 29.762 -0.022 0.000 1.398 146 H HN 0.631 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 -0.180 4.170 4.350 0.000 0.000 0.197 147 E C 2.526 179.084 176.600 -0.070 0.000 1.004 147 E CA 1.503 57.918 56.400 0.025 0.000 0.805 147 E CB -0.008 29.722 29.700 0.049 0.000 0.744 147 E HN 0.480 nan 8.360 nan 0.000 0.451 148 I N 0.578 121.114 120.570 -0.057 0.000 2.127 148 I HA -0.288 3.882 4.170 0.000 0.000 0.241 148 I C 2.445 178.484 176.117 -0.131 0.000 1.075 148 I CA 0.967 62.222 61.300 -0.073 0.000 1.334 148 I CB -0.386 37.585 38.000 -0.048 0.000 1.040 148 I HN 0.030 nan 8.210 nan 0.000 0.405 149 V N 0.587 120.397 119.914 -0.174 0.000 2.332 149 V HA -0.290 3.830 4.120 0.000 0.000 0.248 149 V C 2.604 178.490 176.094 -0.346 0.000 1.055 149 V CA 1.867 64.026 62.300 -0.236 0.000 1.038 149 V CB -0.625 31.046 31.823 -0.253 0.000 0.651 149 V HN 0.438 nan 8.190 nan 0.000 0.450 150 E N 0.571 120.527 120.200 -0.407 0.000 2.023 150 E HA -0.265 4.085 4.350 0.000 0.000 0.196 150 E C 2.509 178.911 176.600 -0.329 0.000 1.003 150 E CA 2.339 58.464 56.400 -0.458 0.000 0.809 150 E CB -0.237 29.265 29.700 -0.329 0.000 0.755 150 E HN 0.642 nan 8.360 nan 0.000 0.449 151 K N 0.701 120.994 120.400 -0.179 0.000 2.009 151 K HA -0.112 4.208 4.320 0.000 0.000 0.210 151 K C 2.395 178.940 176.600 -0.091 0.000 1.049 151 K CA 1.915 58.146 56.287 -0.095 0.000 0.929 151 K CB -1.254 31.213 32.500 -0.054 0.000 0.714 151 K HN 0.143 nan 8.250 nan 0.000 0.440 152 S N 0.759 116.396 115.700 -0.106 0.000 2.383 152 S HA -0.059 4.411 4.470 0.000 0.000 0.229 152 S C 2.008 176.563 174.600 -0.075 0.000 1.030 152 S CA 1.318 59.474 58.200 -0.073 0.000 1.002 152 S CB -0.309 62.846 63.200 -0.075 0.000 0.829 152 S HN 0.428 nan 8.310 nan 0.000 0.467 153 L N 0.692 121.804 121.223 -0.185 0.000 2.056 153 L HA -0.100 4.240 4.340 0.000 0.000 0.207 153 L C 2.771 179.692 176.870 0.084 0.000 1.078 153 L CA 1.327 56.068 54.840 -0.165 0.000 0.749 153 L CB -0.409 41.276 42.059 -0.625 0.000 0.901 153 L HN 0.284 nan 8.230 nan 0.000 0.433 154 R N 0.292 120.853 120.500 0.102 0.000 2.073 154 R HA -0.199 4.141 4.340 0.000 0.000 0.234 154 R C 2.243 178.617 176.300 0.123 0.000 1.134 154 R CA 1.523 57.772 56.100 0.249 0.000 0.952 154 R CB -0.201 30.227 30.300 0.213 0.000 0.850 154 R HN 0.123 nan 8.270 nan 0.000 0.433 155 I N 1.128 121.736 120.570 0.064 0.000 2.248 155 I HA -0.252 3.918 4.170 0.000 0.000 0.248 155 I C 2.228 178.378 176.117 0.054 0.000 1.107 155 I CA 1.733 63.057 61.300 0.040 0.000 1.373 155 I CB -0.514 37.502 38.000 0.026 0.000 1.055 155 I HN 0.306 nan 8.210 nan 0.000 0.418 156 A N -0.410 122.471 122.820 0.101 0.000 2.123 156 A HA 0.185 4.505 4.320 0.000 0.000 0.214 156 A C 2.391 180.060 177.584 0.142 0.000 1.152 156 A CA 1.043 53.179 52.037 0.165 0.000 0.728 156 A CB -1.033 18.079 19.000 0.187 0.000 0.814 156 A HN 0.420 nan 8.150 nan 0.000 0.464 157 G N -0.495 108.381 108.800 0.127 0.000 2.511 157 G HA2 -0.044 3.916 3.960 0.000 0.000 0.217 157 G HA3 -0.044 3.916 3.960 0.000 0.000 0.217 157 G C 0.699 175.618 174.900 0.031 0.000 1.133 157 G CA 0.849 46.007 45.100 0.096 0.000 0.792 157 G HN 0.407 nan 8.290 nan 0.000 0.539 158 D N -0.157 120.251 120.400 0.014 0.000 2.340 158 D HA 0.176 4.816 4.640 0.000 0.000 0.220 158 D C 1.917 178.168 176.300 -0.081 0.000 1.039 158 D CA 0.158 54.140 54.000 -0.030 0.000 0.866 158 D CB 0.542 41.328 40.800 -0.024 0.000 0.913 158 D HN 0.401 nan 8.370 nan 0.000 0.523 159 I N -1.025 119.481 120.570 -0.108 0.000 4.197 159 I HA 0.070 4.240 4.170 0.000 0.000 0.307 159 I C 0.658 176.672 176.117 -0.171 0.000 1.236 159 I CA -0.032 61.125 61.300 -0.240 0.000 1.321 159 I CB 0.867 38.549 38.000 -0.529 0.000 1.309 159 I HN -0.067 nan 8.210 nan 0.000 0.450 160 C N 2.746 122.042 119.300 -0.007 0.000 2.435 160 C HA 0.263 4.723 4.460 0.000 0.000 0.375 160 C C 1.984 176.959 174.990 -0.026 0.000 1.281 160 C CA -0.537 58.537 59.018 0.094 0.000 1.963 160 C CB 0.636 28.532 27.740 0.259 0.000 2.490 160 C HN 0.360 nan 8.230 nan 0.000 0.557 161 V N 3.222 123.030 119.914 -0.177 0.000 3.623 161 V HA 0.288 4.408 4.120 0.000 0.000 0.271 161 V C 0.516 176.396 176.094 -0.356 0.000 1.248 161 V CA 1.025 63.126 62.300 -0.332 0.000 1.156 161 V CB -0.945 30.568 31.823 -0.516 0.000 0.870 161 V HN 0.776 nan 8.190 nan 0.000 0.453 162 F N 0.553 120.517 119.950 0.023 0.000 2.735 162 F HA 0.534 5.061 4.527 0.000 0.000 0.304 162 F C 0.606 176.411 175.800 0.008 0.000 1.119 162 F CA -0.462 57.543 58.000 0.010 0.000 1.280 162 F CB 0.385 39.391 39.000 0.009 0.000 0.994 162 F HN 0.054 nan 8.300 nan 0.000 0.520 163 T N 0.807 115.455 114.554 0.156 0.000 2.952 163 T HA 0.349 4.699 4.350 0.000 0.000 0.305 163 T C -0.428 174.302 174.700 0.050 0.000 1.064 163 T CA -0.897 61.267 62.100 0.106 0.000 1.008 163 T CB 2.115 71.060 68.868 0.129 0.000 1.078 163 T HN 0.234 nan 8.240 nan 0.000 0.459 164 N N -0.465 118.241 118.700 0.011 0.000 2.815 164 N HA 0.481 5.221 4.740 0.000 0.000 0.315 164 N C 0.473 175.881 175.510 -0.170 0.000 1.320 164 N CA -0.972 52.039 53.050 -0.066 0.000 0.846 164 N CB 1.226 39.660 38.487 -0.089 0.000 1.344 164 N HN 0.491 nan 8.380 nan 0.000 0.593 165 T N -3.767 110.604 114.554 -0.304 0.000 3.163 165 T HA 0.087 4.437 4.350 0.000 0.000 0.252 165 T C 0.193 174.244 174.700 -1.083 0.000 1.056 165 T CA -0.343 61.369 62.100 -0.648 0.000 0.947 165 T CB -0.683 67.997 68.868 -0.313 0.000 1.016 165 T HN 0.475 nan 8.240 nan 0.000 0.554 166 N N 1.840 120.122 118.700 -0.697 0.000 2.949 166 N HA 0.278 5.018 4.740 0.000 0.000 0.243 166 N C -1.222 174.059 175.510 -0.382 0.000 1.113 166 N CA -0.539 52.217 53.050 -0.490 0.000 0.980 166 N CB 0.019 38.370 38.487 -0.225 0.000 1.256 166 N HN 0.343 nan 8.380 nan 0.000 0.508 167 F N -0.424 119.513 119.950 -0.021 0.000 2.541 167 F HA 0.623 5.150 4.527 0.000 0.000 0.331 167 F C 0.662 176.447 175.800 -0.025 0.000 1.057 167 F CA -1.423 56.557 58.000 -0.034 0.000 0.975 167 F CB 0.247 39.220 39.000 -0.045 0.000 1.246 167 F HN -0.023 nan 8.300 nan 0.000 0.484 168 T N -0.129 114.550 114.554 0.210 0.000 2.847 168 T HA 0.772 5.122 4.350 0.000 0.000 0.291 168 T C -0.778 173.959 174.700 0.062 0.000 0.998 168 T CA -0.483 61.684 62.100 0.112 0.000 0.967 168 T CB 0.475 69.378 68.868 0.058 0.000 0.954 168 T HN 0.612 nan 8.240 nan 0.000 0.441 169 I N 2.461 123.069 120.570 0.063 0.000 2.493 169 I HA 0.548 4.718 4.170 0.000 0.000 0.298 169 I C -0.195 175.969 176.117 0.078 0.000 0.998 169 I CA -0.988 60.325 61.300 0.023 0.000 1.137 169 I CB 1.853 39.821 38.000 -0.053 0.000 1.310 169 I HN 0.539 nan 8.210 nan 0.000 0.445 170 E N 5.251 125.490 120.200 0.065 0.000 2.266 170 E HA 0.482 4.832 4.350 0.000 0.000 0.268 170 E C -1.221 175.433 176.600 0.091 0.000 0.879 170 E CA -0.627 55.824 56.400 0.085 0.000 0.762 170 E CB 2.821 32.569 29.700 0.080 0.000 1.199 170 E HN 0.687 nan 8.360 nan 0.000 0.422 171 E N 1.784 122.041 120.200 0.095 0.000 2.393 171 E HA 0.710 5.060 4.350 0.000 0.000 0.273 171 E C -0.846 175.795 176.600 0.068 0.000 0.918 171 E CA -0.888 55.563 56.400 0.086 0.000 0.773 171 E CB 1.796 31.560 29.700 0.107 0.000 1.275 171 E HN 0.178 nan 8.360 nan 0.000 0.451 172 L N 1.285 122.544 121.223 0.061 0.000 2.381 172 L HA 0.549 4.889 4.340 0.000 0.000 0.268 172 L C -2.258 174.637 176.870 0.043 0.000 0.997 172 L CA -2.205 52.668 54.840 0.055 0.000 0.818 172 L CB 2.278 44.374 42.059 0.061 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