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_H 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 0.000 174.733 174.700 0.055 0.000 1.109 1 T CA 0.000 62.133 62.100 0.055 0.000 1.349 1 T CB 0.000 68.875 68.868 0.012 0.000 0.612 2 T N 1.014 115.591 114.554 0.040 0.000 3.031 2 T HA 0.690 5.040 4.350 0.000 0.000 0.305 2 T C -1.268 173.413 174.700 -0.032 0.000 0.985 2 T CA -0.365 61.745 62.100 0.017 0.000 1.008 2 T CB 0.708 69.610 68.868 0.056 0.000 1.005 2 T HN 0.527 nan 8.240 nan 0.000 0.444 3 I N 3.089 123.622 120.570 -0.061 0.000 2.466 3 I HA 0.695 4.865 4.170 0.000 0.000 0.289 3 I C -0.672 175.390 176.117 -0.091 0.000 1.026 3 I CA -0.761 60.483 61.300 -0.094 0.000 1.078 3 I CB 2.041 39.975 38.000 -0.109 0.000 1.249 3 I HN 0.384 nan 8.210 nan 0.000 0.429 4 V N 5.050 124.898 119.914 -0.109 0.000 3.007 4 V HA 0.825 4.945 4.120 0.000 0.000 0.311 4 V C -1.148 174.885 176.094 -0.102 0.000 1.120 4 V CA -0.205 62.035 62.300 -0.100 0.000 0.980 4 V CB 2.519 34.280 31.823 -0.104 0.000 1.033 4 V HN 0.710 nan 8.190 nan 0.000 0.429 5 S N 3.458 119.110 115.700 -0.081 0.000 2.575 5 S HA 0.817 5.287 4.470 0.000 0.000 0.278 5 S C -1.626 172.941 174.600 -0.056 0.000 1.139 5 S CA -0.425 57.733 58.200 -0.070 0.000 0.954 5 S CB 1.658 64.825 63.200 -0.055 0.000 1.054 5 S HN 0.792 nan 8.310 nan 0.000 0.483 6 V N 4.858 124.740 119.914 -0.053 0.000 2.680 6 V HA 0.683 4.803 4.120 0.000 0.000 0.309 6 V C -0.142 175.939 176.094 -0.022 0.000 1.052 6 V CA -0.883 61.395 62.300 -0.037 0.000 0.908 6 V CB 1.993 33.792 31.823 -0.040 0.000 1.001 6 V HN 0.875 nan 8.190 nan 0.000 0.431 7 R N 4.091 124.584 120.500 -0.012 0.000 2.476 7 R HA 0.769 5.109 4.340 0.000 0.000 0.305 7 R C -0.847 175.454 176.300 0.002 0.000 0.965 7 R CA -0.689 55.410 56.100 -0.001 0.000 0.867 7 R CB 1.355 31.656 30.300 0.001 0.000 1.176 7 R HN 0.878 nan 8.270 nan 0.000 0.447 8 R N 3.628 124.133 120.500 0.007 0.000 2.560 8 R HA 0.173 4.513 4.340 0.000 0.000 0.267 8 R C -1.275 175.033 176.300 0.013 0.000 1.150 8 R CA -0.396 55.709 56.100 0.009 0.000 0.997 8 R CB 0.889 31.193 30.300 0.007 0.000 1.250 8 R HN 0.854 nan 8.270 nan 0.000 0.433 9 N N 2.455 121.163 118.700 0.012 0.000 2.783 9 N HA -0.148 4.592 4.740 0.000 0.000 0.247 9 N C 0.479 175.999 175.510 0.016 0.000 1.089 9 N CA 1.773 54.831 53.050 0.013 0.000 0.690 9 N CB -0.965 37.530 38.487 0.014 0.000 0.991 9 N HN 1.133 nan 8.380 nan 0.000 0.552 10 G N -1.744 107.065 108.800 0.016 0.000 2.168 10 G HA2 -0.341 3.619 3.960 0.000 0.000 0.257 10 G HA3 -0.341 3.619 3.960 0.000 0.000 0.257 10 G C -0.323 174.591 174.900 0.023 0.000 0.997 10 G CA 0.552 45.663 45.100 0.019 0.000 0.708 10 G HN 0.419 nan 8.290 nan 0.000 0.520 11 Q N -0.642 119.172 119.800 0.024 0.000 2.342 11 Q HA 0.696 5.036 4.340 0.000 0.000 0.267 11 Q C -0.405 175.610 176.000 0.026 0.000 1.038 11 Q CA -0.643 55.178 55.803 0.030 0.000 0.832 11 Q CB 2.638 31.397 28.738 0.035 0.000 1.323 11 Q HN 0.319 nan 8.270 nan 0.000 0.448 12 V N 2.127 122.058 119.914 0.029 0.000 2.531 12 V HA 0.560 4.680 4.120 0.000 0.000 0.301 12 V C -0.468 175.636 176.094 0.016 0.000 1.034 12 V CA -0.723 61.589 62.300 0.019 0.000 0.865 12 V CB 2.141 33.979 31.823 0.025 0.000 0.995 12 V HN 0.495 nan 8.190 nan 0.000 0.424 13 V N 5.084 124.994 119.914 -0.007 0.000 2.656 13 V HA 0.641 4.761 4.120 0.000 0.000 0.307 13 V C -0.589 175.469 176.094 -0.059 0.000 1.051 13 V CA -0.676 61.605 62.300 -0.032 0.000 0.893 13 V CB 2.337 34.120 31.823 -0.066 0.000 0.999 13 V HN 0.573 nan 8.190 nan 0.000 0.426 14 V N 2.916 122.790 119.914 -0.066 0.000 2.531 14 V HA 0.917 5.037 4.120 0.000 0.000 0.301 14 V C 0.359 176.385 176.094 -0.112 0.000 1.034 14 V CA -0.036 62.216 62.300 -0.080 0.000 0.865 14 V CB 1.787 33.581 31.823 -0.049 0.000 0.995 14 V HN 1.056 nan 8.190 nan 0.000 0.424 15 G N 2.254 110.967 108.800 -0.145 0.000 2.642 15 G HA2 0.872 4.832 3.960 0.000 0.000 0.293 15 G HA3 0.872 4.832 3.960 0.000 0.000 0.293 15 G C -0.622 174.183 174.900 -0.159 0.000 1.341 15 G CA -0.318 44.682 45.100 -0.167 0.000 0.916 15 G HN 1.138 nan 8.290 nan 0.000 0.474 16 G N -0.258 108.471 108.800 -0.118 0.000 2.646 16 G HA2 0.565 4.525 3.960 0.000 0.000 0.291 16 G HA3 0.565 4.525 3.960 0.000 0.000 0.291 16 G C -0.898 174.051 174.900 0.081 0.000 1.445 16 G CA -0.298 44.759 45.100 -0.070 0.000 0.814 16 G HN 0.797 nan 8.290 nan 0.000 0.495 17 D N -1.024 119.466 120.400 0.150 0.000 2.425 17 D HA 0.482 5.122 4.640 0.000 0.000 0.274 17 D C 0.661 177.015 176.300 0.090 0.000 1.242 17 D CA 0.082 54.232 54.000 0.250 0.000 1.060 17 D CB 1.593 42.532 40.800 0.231 0.000 1.112 17 D HN 0.895 nan 8.370 nan 0.000 0.561 18 G N -0.664 108.170 108.800 0.056 0.000 4.803 18 G HA2 0.071 4.031 3.960 0.000 0.000 0.266 18 G HA3 0.071 4.031 3.960 0.000 0.000 0.266 18 G C -0.333 174.584 174.900 0.029 0.000 1.111 18 G CA -0.378 44.737 45.100 0.024 0.000 0.874 18 G HN 0.439 nan 8.290 nan 0.000 0.555 19 Q N 1.305 121.134 119.800 0.048 0.000 2.372 19 Q HA 0.455 4.795 4.340 0.000 0.000 0.259 19 Q C -0.996 175.044 176.000 0.066 0.000 0.993 19 Q CA -0.330 55.508 55.803 0.060 0.000 0.854 19 Q CB 1.805 30.593 28.738 0.084 0.000 1.231 19 Q HN 0.043 nan 8.270 nan 0.000 0.462 20 V N 3.900 123.848 119.914 0.056 0.000 2.385 20 V HA 0.240 4.360 4.120 0.000 0.000 0.269 20 V C -0.297 175.827 176.094 0.050 0.000 1.043 20 V CA -0.308 62.022 62.300 0.051 0.000 0.906 20 V CB 1.103 32.957 31.823 0.051 0.000 0.995 20 V HN 0.788 nan 8.190 nan 0.000 0.467 21 S N 6.125 121.847 115.700 0.036 0.000 2.456 21 S HA 0.665 5.135 4.470 0.000 0.000 0.316 21 S C -0.719 173.881 174.600 -0.001 0.000 1.089 21 S CA -0.684 57.547 58.200 0.052 0.000 1.101 21 S CB 1.678 64.966 63.200 0.146 0.000 0.995 21 S HN 0.578 nan 8.310 nan 0.000 0.468 22 L N 3.994 125.233 121.223 0.026 0.000 2.272 22 L HA 0.729 5.069 4.340 0.000 0.000 0.284 22 L C 0.651 177.540 176.870 0.033 0.000 1.045 22 L CA 1.259 56.106 54.840 0.011 0.000 0.842 22 L CB -0.379 41.690 42.059 0.015 0.000 1.224 22 L HN 1.137 nan 8.230 nan 0.000 0.430 23 G N 4.842 113.654 108.800 0.019 0.000 2.527 23 G HA2 -0.365 3.595 3.960 0.000 0.000 0.268 23 G HA3 -0.365 3.595 3.960 0.000 0.000 0.268 23 G C 0.487 175.478 174.900 0.152 0.000 1.175 23 G CA 0.503 45.638 45.100 0.059 0.000 0.962 23 G HN 0.763 nan 8.290 nan 0.000 0.560 24 N N 1.268 120.059 118.700 0.151 0.000 2.251 24 N HA 0.388 5.128 4.740 0.000 0.000 0.217 24 N C 0.487 176.076 175.510 0.131 0.000 1.124 24 N CA 0.627 53.792 53.050 0.193 0.000 0.843 24 N CB 0.583 39.142 38.487 0.121 0.000 1.024 24 N HN 0.855 nan 8.380 nan 0.000 0.501 25 T N -3.054 111.568 114.554 0.112 0.000 2.949 25 T HA 0.571 4.921 4.350 0.000 0.000 0.287 25 T C -0.261 174.492 174.700 0.090 0.000 1.034 25 T CA -0.705 61.441 62.100 0.077 0.000 1.018 25 T CB 1.892 70.790 68.868 0.050 0.000 1.135 25 T HN -0.309 nan 8.240 nan 0.000 0.532 26 V N 2.624 122.577 119.914 0.066 0.000 2.378 26 V HA 0.340 4.460 4.120 0.000 0.000 0.288 26 V C 1.007 177.126 176.094 0.042 0.000 1.016 26 V CA -0.711 61.627 62.300 0.064 0.000 0.840 26 V CB 1.151 33.009 31.823 0.058 0.000 0.994 26 V HN 1.082 nan 8.190 nan 0.000 0.431 27 M N 4.151 123.774 119.600 0.039 0.000 2.216 27 M HA 0.237 4.717 4.480 0.000 0.000 0.264 27 M C 0.833 177.147 176.300 0.023 0.000 1.080 27 M CA 1.622 56.938 55.300 0.026 0.000 1.153 27 M CB 0.356 32.969 32.600 0.022 0.000 1.356 27 M HN 0.482 nan 8.290 nan 0.000 0.432 28 K N -0.987 119.430 120.400 0.028 0.000 2.464 28 K HA 0.443 4.763 4.320 0.000 0.000 0.253 28 K C -0.060 176.555 176.600 0.026 0.000 0.933 28 K CA -0.167 56.134 56.287 0.024 0.000 0.801 28 K CB 1.853 34.370 32.500 0.027 0.000 1.271 28 K HN 0.155 nan 8.250 nan 0.000 0.430 29 G N 1.382 110.191 108.800 0.015 0.000 2.848 29 G HA2 -0.046 3.914 3.960 0.000 0.000 0.213 29 G HA3 -0.046 3.914 3.960 0.000 0.000 0.213 29 G C 0.201 175.100 174.900 -0.001 0.000 1.101 29 G CA -0.165 44.939 45.100 0.007 0.000 0.778 29 G HN 0.707 nan 8.290 nan 0.000 0.536 30 N N 0.888 119.590 118.700 0.005 0.000 2.376 30 N HA 0.483 5.223 4.740 0.000 0.000 0.249 30 N C 0.517 176.038 175.510 0.017 0.000 1.140 30 N CA -0.072 52.980 53.050 0.004 0.000 0.870 30 N CB 0.515 39.004 38.487 0.004 0.000 1.124 30 N HN 0.198 nan 8.380 nan 0.000 0.505 31 A N 1.078 123.913 122.820 0.025 0.000 2.498 31 A HA 0.240 4.560 4.320 0.000 0.000 0.239 31 A C 0.348 177.939 177.584 0.012 0.000 1.068 31 A CA -0.411 51.650 52.037 0.038 0.000 0.766 31 A CB 0.285 19.316 19.000 0.052 0.000 1.003 31 A HN 0.415 nan 8.150 nan 0.000 0.497 32 R N 2.201 122.710 120.500 0.014 0.000 2.369 32 R HA 0.174 4.514 4.340 0.000 0.000 0.310 32 R C -0.271 175.918 176.300 -0.186 0.000 1.141 32 R CA -0.219 55.854 56.100 -0.045 0.000 1.116 32 R CB 0.727 31.023 30.300 -0.006 0.000 1.135 32 R HN 0.702 nan 8.270 nan 0.000 0.529 33 K N 0.860 121.086 120.400 -0.289 0.000 2.476 33 K HA 0.126 4.446 4.320 0.000 0.000 0.196 33 K C 0.051 176.150 176.600 -0.834 0.000 1.025 33 K CA 0.259 56.142 56.287 -0.674 0.000 1.138 33 K CB 0.589 32.818 32.500 -0.453 0.000 0.860 33 K HN 0.137 nan 8.250 nan 0.000 0.515 34 V N 1.591 121.221 119.914 -0.474 0.000 2.623 34 V HA 0.360 4.480 4.120 0.000 0.000 0.304 34 V C -0.563 175.435 176.094 -0.161 0.000 1.054 34 V CA -0.943 61.169 62.300 -0.313 0.000 0.882 34 V CB 1.875 33.593 31.823 -0.174 0.000 1.002 34 V HN 0.180 nan 8.190 nan 0.000 0.424 35 R N 3.101 123.566 120.500 -0.057 0.000 2.836 35 R HA 0.699 5.039 4.340 0.000 0.000 0.269 35 R C -1.025 175.393 176.300 0.197 0.000 1.010 35 R CA -1.143 55.005 56.100 0.080 0.000 0.930 35 R CB 2.803 33.161 30.300 0.096 0.000 1.218 35 R HN 0.578 nan 8.270 nan 0.000 0.473 36 R N 1.087 121.702 120.500 0.191 0.000 2.368 36 R HA 0.502 4.842 4.340 0.000 0.000 0.302 36 R C -0.376 176.059 176.300 0.225 0.000 1.002 36 R CA -0.475 55.737 56.100 0.186 0.000 0.929 36 R CB 0.840 31.214 30.300 0.124 0.000 1.073 36 R HN 0.302 nan 8.270 nan 0.000 0.464 37 L N 1.414 122.764 121.223 0.211 0.000 2.256 37 L HA 0.377 4.717 4.340 0.000 0.000 0.261 37 L C -0.218 176.765 176.870 0.188 0.000 1.022 37 L CA -1.211 53.733 54.840 0.175 0.000 0.828 37 L CB 0.895 43.043 42.059 0.147 0.000 1.374 37 L HN 0.630 nan 8.230 nan 0.000 0.436 38 Y N 3.604 123.899 120.300 -0.009 0.000 2.984 38 Y HA -0.347 4.203 4.550 0.000 0.000 0.193 38 Y C 0.228 176.129 175.900 0.002 0.000 1.413 38 Y CA 0.412 58.497 58.100 -0.025 0.000 0.832 38 Y CB -0.985 37.445 38.460 -0.050 0.000 1.314 38 Y HN 0.781 nan 8.280 nan 0.000 0.386 39 N N 1.763 120.363 118.700 -0.166 0.000 2.696 39 N HA -0.197 4.543 4.740 0.000 0.000 0.256 39 N C 0.953 176.428 175.510 -0.058 0.000 1.031 39 N CA 1.682 54.631 53.050 -0.169 0.000 0.730 39 N CB -1.344 36.941 38.487 -0.338 0.000 0.894 39 N HN 1.460 nan 8.380 nan 0.000 0.544 40 G N -1.122 107.689 108.800 0.019 0.000 2.320 40 G HA2 -0.394 3.566 3.960 0.000 0.000 0.291 40 G HA3 -0.394 3.566 3.960 0.000 0.000 0.291 40 G C 1.026 175.969 174.900 0.072 0.000 0.994 40 G CA 1.952 47.085 45.100 0.056 0.000 0.760 40 G HN 1.028 nan 8.290 nan 0.000 0.514 41 K N -1.227 119.229 120.400 0.095 0.000 2.404 41 K HA 0.692 5.012 4.320 0.000 0.000 0.194 41 K C 0.818 177.510 176.600 0.154 0.000 1.023 41 K CA 1.031 57.392 56.287 0.123 0.000 1.094 41 K CB 0.609 33.200 32.500 0.151 0.000 0.841 41 K HN 1.754 nan 8.250 nan 0.000 0.523 42 V N 0.295 120.309 119.914 0.167 0.000 2.777 42 V HA 0.574 4.694 4.120 0.000 0.000 0.306 42 V C -1.595 174.606 176.094 0.178 0.000 1.112 42 V CA -1.132 61.273 62.300 0.175 0.000 0.917 42 V CB 1.760 33.711 31.823 0.212 0.000 1.018 42 V HN 0.276 nan 8.190 nan 0.000 0.426 43 L N 5.952 127.263 121.223 0.147 0.000 2.334 43 L HA 0.919 5.259 4.340 0.000 0.000 0.277 43 L C 0.296 177.255 176.870 0.147 0.000 1.075 43 L CA -0.302 54.616 54.840 0.130 0.000 0.804 43 L CB 1.577 43.679 42.059 0.072 0.000 1.174 43 L HN 0.878 nan 8.230 nan 0.000 0.438 44 A N 1.911 124.838 122.820 0.179 0.000 2.381 44 A HA 0.803 5.123 4.320 0.000 0.000 0.299 44 A C -0.320 177.319 177.584 0.091 0.000 1.049 44 A CA -0.352 51.813 52.037 0.213 0.000 0.715 44 A CB 1.669 20.983 19.000 0.522 0.000 1.222 44 A HN 0.771 nan 8.150 nan 0.000 0.428 45 G N 1.058 109.861 108.800 0.005 0.000 2.566 45 G HA2 0.742 4.702 3.960 0.000 0.000 0.311 45 G HA3 0.742 4.702 3.960 0.000 0.000 0.311 45 G C -0.893 173.946 174.900 -0.102 0.000 1.322 45 G CA -0.592 44.391 45.100 -0.194 0.000 0.969 45 G HN 1.116 nan 8.290 nan 0.000 0.490 46 F N 0.508 120.369 119.950 -0.148 0.000 2.565 46 F HA 0.891 5.418 4.527 0.000 0.000 0.313 46 F C 0.057 175.798 175.800 -0.098 0.000 1.091 46 F CA -1.575 56.346 58.000 -0.133 0.000 0.915 46 F CB 1.741 40.631 39.000 -0.184 0.000 1.208 46 F HN 0.691 nan 8.300 nan 0.000 0.453 47 A N 1.560 124.459 122.820 0.131 0.000 2.347 47 A HA 1.040 5.360 4.320 0.000 0.000 0.301 47 A C 0.276 177.906 177.584 0.077 0.000 1.163 47 A CA -0.555 51.522 52.037 0.067 0.000 0.860 47 A CB 0.818 19.821 19.000 0.004 0.000 1.367 47 A HN 2.370 nan 8.150 nan 0.000 0.461 48 G N -1.544 107.277 108.800 0.034 0.000 2.500 48 G HA2 0.438 4.398 3.960 0.000 0.000 0.209 48 G HA3 0.438 4.398 3.960 0.000 0.000 0.209 48 G C 0.360 175.277 174.900 0.029 0.000 1.283 48 G CA -0.006 45.103 45.100 0.015 0.000 0.960 48 G HN 2.020 nan 8.290 nan 0.000 0.528 49 G N -0.521 108.292 108.800 0.022 0.000 2.432 49 G HA2 0.570 4.530 3.960 0.000 0.000 0.257 49 G HA3 0.570 4.530 3.960 0.000 0.000 0.257 49 G C 1.478 176.425 174.900 0.079 0.000 1.238 49 G CA 1.259 46.376 45.100 0.029 0.000 0.838 49 G HN 2.021 nan 8.290 nan 0.000 0.547 50 T N 1.127 115.739 114.554 0.098 0.000 2.536 50 T HA -0.308 4.042 4.350 0.000 0.000 0.263 50 T C 2.598 177.416 174.700 0.197 0.000 1.115 50 T CA 2.501 64.707 62.100 0.178 0.000 1.180 50 T CB -0.840 68.094 68.868 0.109 0.000 0.864 50 T HN 0.944 nan 8.240 nan 0.000 0.419 51 A N 2.566 125.438 122.820 0.086 0.000 1.859 51 A HA -0.239 4.081 4.320 0.000 0.000 0.218 51 A C 2.194 179.846 177.584 0.112 0.000 1.209 51 A CA 2.511 54.588 52.037 0.067 0.000 0.639 51 A CB -1.447 17.567 19.000 0.024 0.000 0.835 51 A HN 0.618 nan 8.150 nan 0.000 0.450 52 D N -0.326 120.123 120.400 0.082 0.000 2.133 52 D HA -0.070 4.570 4.640 0.000 0.000 0.195 52 D C 2.239 178.575 176.300 0.061 0.000 0.997 52 D CA 1.716 55.763 54.000 0.078 0.000 0.840 52 D CB -0.483 40.351 40.800 0.057 0.000 0.947 52 D HN 0.464 nan 8.370 nan 0.000 0.452 53 A N 0.067 122.912 122.820 0.041 0.000 1.873 53 A HA -0.228 4.092 4.320 0.000 0.000 0.218 53 A C 2.123 179.511 177.584 -0.326 0.000 1.193 53 A CA 1.381 53.364 52.037 -0.089 0.000 0.629 53 A CB -1.147 17.863 19.000 0.016 0.000 0.826 53 A HN 0.199 nan 8.150 nan 0.000 0.447 54 F N 0.513 120.259 119.950 -0.340 0.000 2.134 54 F HA -0.158 4.369 4.527 0.000 0.000 0.299 54 F C 3.060 178.833 175.800 -0.045 0.000 1.097 54 F CA 2.016 59.839 58.000 -0.295 0.000 1.264 54 F CB -0.790 38.109 39.000 -0.168 0.000 1.001 54 F HN 0.401 nan 8.300 nan 0.000 0.479 55 T N -0.649 114.008 114.554 0.171 0.000 2.746 55 T HA -0.193 4.157 4.350 0.000 0.000 0.267 55 T C 2.180 176.963 174.700 0.137 0.000 1.039 55 T CA 1.179 63.367 62.100 0.145 0.000 1.142 55 T CB -0.705 68.235 68.868 0.120 0.000 0.866 55 T HN 0.256 nan 8.240 nan 0.000 0.444 56 L N -0.493 120.809 121.223 0.132 0.000 2.127 56 L HA 0.022 4.362 4.340 0.000 0.000 0.211 56 L C 2.233 179.205 176.870 0.170 0.000 1.089 56 L CA 2.053 56.998 54.840 0.176 0.000 0.757 56 L CB -0.804 41.329 42.059 0.123 0.000 0.899 56 L HN 0.456 nan 8.230 nan 0.000 0.434 57 F N 1.058 120.950 119.950 -0.096 0.000 2.098 57 F HA -0.190 4.337 4.527 0.000 0.000 0.294 57 F C 2.359 178.179 175.800 0.034 0.000 1.107 57 F CA 1.572 59.515 58.000 -0.095 0.000 1.234 57 F CB -0.131 38.606 39.000 -0.438 0.000 1.002 57 F HN 0.024 nan 8.300 nan 0.000 0.472 58 E N 0.305 120.543 120.200 0.062 0.000 2.219 58 E HA -0.226 4.124 4.350 0.000 0.000 0.198 58 E C 1.984 178.552 176.600 -0.053 0.000 0.998 58 E CA 1.317 57.697 56.400 -0.032 0.000 0.818 58 E CB -0.215 29.553 29.700 0.113 0.000 0.741 58 E HN 0.338 nan 8.360 nan 0.000 0.477 59 L N -0.549 120.684 121.223 0.016 0.000 2.044 59 L HA -0.095 4.245 4.340 0.000 0.000 0.205 59 L C 1.969 178.843 176.870 0.006 0.000 1.075 59 L CA 1.372 56.216 54.840 0.007 0.000 0.747 59 L CB -0.580 41.502 42.059 0.037 0.000 0.903 59 L HN 0.161 nan 8.230 nan 0.000 0.435 60 F N 0.665 120.552 119.950 -0.105 0.000 2.202 60 F HA -0.261 4.266 4.527 0.000 0.000 0.301 60 F C 2.487 178.181 175.800 -0.178 0.000 1.082 60 F CA 1.923 59.853 58.000 -0.118 0.000 1.313 60 F CB -0.173 38.774 39.000 -0.088 0.000 1.024 60 F HN 0.312 nan 8.300 nan 0.000 0.495 61 E N 0.289 120.346 120.200 -0.239 0.000 2.031 61 E HA -0.236 4.114 4.350 0.000 0.000 0.193 61 E C 2.574 179.024 176.600 -0.251 0.000 0.994 61 E CA 1.910 58.118 56.400 -0.319 0.000 0.800 61 E CB -0.262 29.241 29.700 -0.328 0.000 0.752 61 E HN 0.336 nan 8.360 nan 0.000 0.447 62 R N 0.968 121.365 120.500 -0.172 0.000 2.127 62 R HA -0.158 4.182 4.340 0.000 0.000 0.238 62 R C 2.087 178.299 176.300 -0.147 0.000 1.134 62 R CA 1.996 58.024 56.100 -0.120 0.000 0.975 62 R CB -1.064 29.187 30.300 -0.082 0.000 0.865 62 R HN 0.061 nan 8.270 nan 0.000 0.447 63 K N 0.228 120.491 120.400 -0.228 0.000 2.025 63 K HA 0.178 4.499 4.320 0.000 0.000 0.207 63 K C 2.109 178.499 176.600 -0.349 0.000 1.049 63 K CA 1.047 57.165 56.287 -0.281 0.000 0.933 63 K CB -0.283 32.000 32.500 -0.362 0.000 0.714 63 K HN 0.369 nan 8.250 nan 0.000 0.438 64 L N 0.891 121.795 121.223 -0.530 0.000 2.127 64 L HA -0.210 4.130 4.340 0.000 0.000 0.211 64 L C 2.032 178.654 176.870 -0.412 0.000 1.089 64 L CA 1.276 55.772 54.840 -0.574 0.000 0.757 64 L CB -0.363 41.306 42.059 -0.651 0.000 0.899 64 L HN 0.309 nan 8.230 nan 0.000 0.434 65 E N -0.316 119.760 120.200 -0.207 0.000 2.106 65 E HA -0.199 4.151 4.350 0.000 0.000 0.192 65 E C 2.102 178.672 176.600 -0.050 0.000 0.984 65 E CA 1.256 57.625 56.400 -0.051 0.000 0.806 65 E CB -0.138 29.558 29.700 -0.008 0.000 0.750 65 E HN 0.528 nan 8.360 nan 0.000 0.458 66 M N -0.131 119.460 119.600 -0.015 0.000 2.619 66 M HA -0.062 4.418 4.480 0.000 0.000 0.251 66 M C 0.177 176.428 176.300 -0.080 0.000 1.106 66 M CA 0.789 56.095 55.300 0.011 0.000 1.086 66 M CB 0.113 32.769 32.600 0.093 0.000 1.465 66 M HN -0.004 nan 8.290 nan 0.000 0.506 67 H N -0.326 118.594 119.070 -0.250 0.000 2.591 67 H HA 0.251 4.807 4.556 0.000 0.000 0.241 67 H C -0.310 174.702 175.328 -0.526 0.000 1.292 67 H CA -0.417 55.457 56.048 -0.289 0.000 1.022 67 H CB -0.250 29.382 29.762 -0.216 0.000 1.875 67 H HN 0.200 nan 8.280 nan 0.000 0.570 68 Q N 0.061 119.631 119.800 -0.383 0.000 2.405 68 Q HA -0.276 4.064 4.340 0.000 0.000 0.265 68 Q C 1.102 176.668 176.000 -0.724 0.000 1.096 68 Q CA 0.901 56.444 55.803 -0.433 0.000 0.982 68 Q CB -1.699 26.774 28.738 -0.442 0.000 1.426 68 Q HN 0.870 nan 8.270 nan 0.000 0.527 69 G N 0.115 108.312 108.800 -1.006 0.000 2.176 69 G HA2 -0.296 3.664 3.960 0.000 0.000 0.252 69 G HA3 -0.296 3.664 3.960 0.000 0.000 0.252 69 G C -0.265 174.389 174.900 -0.411 0.000 1.024 69 G CA 0.258 44.718 45.100 -1.066 0.000 0.755 69 G HN 0.564 nan 8.290 nan 0.000 0.507 70 H N 0.471 119.414 119.070 -0.212 0.000 3.089 70 H HA 0.188 4.744 4.556 0.000 0.000 0.262 70 H C 1.598 176.871 175.328 -0.091 0.000 1.160 70 H CA -0.313 55.679 56.048 -0.093 0.000 1.482 70 H CB 0.953 30.695 29.762 -0.033 0.000 1.511 70 H HN 0.164 nan 8.280 nan 0.000 0.483 71 L N 4.125 125.398 121.223 0.083 0.000 1.978 71 L HA -0.223 4.117 4.340 0.000 0.000 0.218 71 L C 2.019 178.973 176.870 0.139 0.000 1.075 71 L CA 1.628 56.543 54.840 0.124 0.000 0.767 71 L CB -0.493 41.658 42.059 0.154 0.000 0.890 71 L HN 0.496 nan 8.230 nan 0.000 0.434 72 L N 0.441 121.724 121.223 0.101 0.000 2.012 72 L HA -0.285 4.055 4.340 0.000 0.000 0.210 72 L C 2.683 179.591 176.870 0.062 0.000 1.073 72 L CA 2.308 57.193 54.840 0.075 0.000 0.748 72 L CB -0.882 41.200 42.059 0.039 0.000 0.891 72 L HN 0.444 nan 8.230 nan 0.000 0.431 73 K N -0.872 119.563 120.400 0.058 0.000 2.026 73 K HA -0.146 4.174 4.320 0.000 0.000 0.208 73 K C 2.095 178.652 176.600 -0.072 0.000 1.048 73 K CA 1.686 57.995 56.287 0.036 0.000 0.929 73 K CB 0.070 32.646 32.500 0.127 0.000 0.713 73 K HN 0.208 nan 8.250 nan 0.000 0.439 74 S N 0.729 116.345 115.700 -0.140 0.000 2.353 74 S HA -0.210 4.260 4.470 0.000 0.000 0.222 74 S C 2.033 176.598 174.600 -0.059 0.000 1.035 74 S CA 1.329 59.342 58.200 -0.313 0.000 1.025 74 S CB -0.482 62.437 63.200 -0.469 0.000 0.902 74 S HN 0.555 nan 8.310 nan 0.000 0.440 75 A N 1.373 124.308 122.820 0.190 0.000 1.859 75 A HA -0.133 4.187 4.320 0.000 0.000 0.217 75 A C 2.379 180.037 177.584 0.123 0.000 1.198 75 A CA 2.076 54.272 52.037 0.265 0.000 0.629 75 A CB -1.273 17.850 19.000 0.205 0.000 0.830 75 A HN 0.339 nan 8.150 nan 0.000 0.446 76 V N 0.210 120.164 119.914 0.067 0.000 2.252 76 V HA -0.293 3.827 4.120 0.000 0.000 0.249 76 V C 2.637 178.748 176.094 0.028 0.000 1.056 76 V CA 2.346 64.674 62.300 0.046 0.000 1.022 76 V CB -0.901 30.941 31.823 0.031 0.000 0.641 76 V HN 0.535 nan 8.190 nan 0.000 0.445 77 E N -0.242 119.936 120.200 -0.035 0.000 2.070 77 E HA -0.245 4.105 4.350 0.000 0.000 0.197 77 E C 2.112 178.690 176.600 -0.037 0.000 1.004 77 E CA 1.506 57.864 56.400 -0.070 0.000 0.805 77 E CB -0.553 29.000 29.700 -0.245 0.000 0.744 77 E HN 0.459 nan 8.360 nan 0.000 0.451 78 L N 0.802 122.019 121.223 -0.010 0.000 2.017 78 L HA -0.060 4.280 4.340 0.000 0.000 0.208 78 L C 2.198 179.160 176.870 0.154 0.000 1.073 78 L CA 2.258 57.124 54.840 0.043 0.000 0.745 78 L CB -1.129 41.023 42.059 0.155 0.000 0.894 78 L HN 0.043 nan 8.230 nan 0.000 0.432 79 A N -0.564 122.390 122.820 0.223 0.000 1.940 79 A HA -0.263 4.057 4.320 0.000 0.000 0.219 79 A C 2.298 180.027 177.584 0.242 0.000 1.176 79 A CA 1.995 54.214 52.037 0.303 0.000 0.631 79 A CB -0.615 18.489 19.000 0.172 0.000 0.814 79 A HN 0.531 nan 8.150 nan 0.000 0.446 80 K N -0.386 120.085 120.400 0.119 0.000 2.519 80 K HA -0.090 4.230 4.320 0.000 0.000 0.196 80 K C 0.136 176.758 176.600 0.035 0.000 1.041 80 K CA 0.982 57.313 56.287 0.073 0.000 0.954 80 K CB -0.042 32.481 32.500 0.038 0.000 0.774 80 K HN 0.330 nan 8.250 nan 0.000 0.480 81 D N -1.236 119.150 120.400 -0.023 0.000 2.336 81 D HA -0.017 4.623 4.640 0.000 0.000 0.228 81 D C 0.581 176.735 176.300 -0.243 0.000 1.120 81 D CA 0.313 54.209 54.000 -0.172 0.000 0.839 81 D CB 0.201 40.812 40.800 -0.315 0.000 0.932 81 D HN 0.269 nan 8.370 nan 0.000 0.509 82 W N -0.304 120.998 121.300 0.003 0.000 3.728 82 W HA 0.140 4.800 4.660 0.000 0.000 0.210 82 W C 0.625 177.145 176.519 0.002 0.000 1.105 82 W CA -0.250 57.096 57.345 0.002 0.000 1.561 82 W CB 0.176 29.637 29.460 0.002 0.000 0.718 82 W HN -0.146 nan 8.180 nan 0.000 0.847 83 R N 1.483 122.122 120.500 0.231 0.000 4.624 83 R HA 0.103 4.443 4.340 0.000 0.000 0.214 83 R C 0.343 176.692 176.300 0.081 0.000 2.026 83 R CA 0.587 56.766 56.100 0.132 0.000 1.676 83 R CB -0.564 29.798 30.300 0.103 0.000 1.291 83 R HN -0.062 nan 8.270 nan 0.000 0.739 84 T N -5.517 109.081 114.554 0.073 0.000 2.654 84 T HA 0.269 4.619 4.350 0.000 0.000 0.289 84 T C 0.397 175.119 174.700 0.037 0.000 1.062 84 T CA -0.948 61.176 62.100 0.040 0.000 1.041 84 T CB 1.068 69.948 68.868 0.019 0.000 1.417 84 T HN -0.090 nan 8.240 nan 0.000 0.510 85 D N 0.636 121.049 120.400 0.022 0.000 2.095 85 D HA -0.029 4.611 4.640 0.000 0.000 0.192 85 D C 0.721 177.033 176.300 0.019 0.000 0.990 85 D CA 1.013 55.024 54.000 0.019 0.000 0.836 85 D CB -0.095 40.711 40.800 0.011 0.000 0.979 85 D HN 0.235 nan 8.370 nan 0.000 0.447 86 R N 1.633 122.137 120.500 0.007 0.000 2.609 86 R HA 0.443 4.783 4.340 0.000 0.000 0.271 86 R C -0.148 176.152 176.300 -0.001 0.000 1.403 86 R CA -0.296 55.804 56.100 0.000 0.000 1.138 86 R CB -0.642 29.650 30.300 -0.014 0.000 1.142 86 R HN 0.161 nan 8.270 nan 0.000 0.559 87 A N 2.638 125.475 122.820 0.028 0.000 2.609 87 A HA -0.091 4.229 4.320 0.000 0.000 0.235 87 A C 1.350 178.931 177.584 -0.004 0.000 1.092 87 A CA 0.115 52.188 52.037 0.060 0.000 0.780 87 A CB 0.330 19.390 19.000 0.100 0.000 1.031 87 A HN 0.830 nan 8.150 nan 0.000 0.515 88 L N -0.109 121.093 121.223 -0.035 0.000 2.425 88 L HA 0.318 4.658 4.340 0.000 0.000 0.215 88 L C 0.969 177.844 176.870 0.009 0.000 1.065 88 L CA 0.845 55.557 54.840 -0.214 0.000 0.842 88 L CB 0.008 41.553 42.059 -0.857 0.000 1.033 88 L HN 0.953 nan 8.230 nan 0.000 0.474 89 R N 0.572 121.223 120.500 0.252 0.000 7.848 89 R HA -0.075 4.265 4.340 0.000 0.000 0.262 89 R C -0.799 175.763 176.300 0.436 0.000 0.798 89 R CA 0.526 56.785 56.100 0.264 0.000 1.929 89 R CB -0.923 29.470 30.300 0.155 0.000 1.273 89 R HN -0.021 nan 8.270 nan 0.000 0.938 90 K N 5.350 125.900 120.400 0.250 0.000 2.453 90 K HA 0.280 4.600 4.320 0.000 0.000 0.280 90 K C 0.128 176.772 176.600 0.073 0.000 1.045 90 K CA 0.551 56.891 56.287 0.087 0.000 1.059 90 K CB 0.143 32.639 32.500 -0.006 0.000 0.901 90 K HN 0.372 nan 8.250 nan 0.000 0.475 91 L N 2.111 123.346 121.223 0.019 0.000 2.309 91 L HA 0.308 4.648 4.340 0.000 0.000 0.282 91 L C 0.871 177.714 176.870 -0.046 0.000 1.036 91 L CA -0.641 54.222 54.840 0.038 0.000 0.806 91 L CB 2.007 44.137 42.059 0.117 0.000 1.220 91 L HN 0.825 nan 8.230 nan 0.000 0.429 92 E N 3.451 123.640 120.200 -0.018 0.000 1.964 92 E HA 0.481 4.831 4.350 0.000 0.000 0.264 92 E C -1.026 175.560 176.600 -0.023 0.000 1.120 92 E CA -0.211 56.168 56.400 -0.035 0.000 1.061 92 E CB 0.461 30.148 29.700 -0.022 0.000 1.190 92 E HN 0.676 nan 8.360 nan 0.000 0.459 93 A N 3.858 126.654 122.820 -0.040 0.000 2.594 93 A HA 0.523 4.843 4.320 0.000 0.000 0.296 93 A C -1.064 176.496 177.584 -0.039 0.000 1.056 93 A CA -0.729 51.298 52.037 -0.016 0.000 0.693 93 A CB 1.300 20.308 19.000 0.012 0.000 1.278 93 A HN 0.427 nan 8.150 nan 0.000 0.408 94 M N 1.792 121.382 119.600 -0.016 0.000 2.662 94 M HA 0.634 5.114 4.480 0.000 0.000 0.310 94 M C -1.154 175.150 176.300 0.006 0.000 1.204 94 M CA -0.520 54.758 55.300 -0.036 0.000 0.891 94 M CB 2.041 34.610 32.600 -0.051 0.000 1.732 94 M HN 0.613 nan 8.290 nan 0.000 0.467 95 L N 2.162 123.367 121.223 -0.030 0.000 2.370 95 L HA 0.656 4.996 4.340 0.000 0.000 0.266 95 L C -1.084 175.741 176.870 -0.076 0.000 1.002 95 L CA -0.817 54.012 54.840 -0.019 0.000 0.818 95 L CB 2.610 44.620 42.059 -0.081 0.000 1.325 95 L HN 0.633 nan 8.230 nan 0.000 0.418 96 I N 3.213 123.748 120.570 -0.060 0.000 2.382 96 I HA 0.387 4.557 4.170 0.000 0.000 0.286 96 I C -0.479 175.591 176.117 -0.078 0.000 1.002 96 I CA -0.787 60.467 61.300 -0.076 0.000 1.135 96 I CB 1.972 39.935 38.000 -0.062 0.000 1.288 96 I HN 0.268 nan 8.210 nan 0.000 0.448 97 V N 3.292 123.135 119.914 -0.117 0.000 2.769 97 V HA 1.032 5.152 4.120 0.000 0.000 0.312 97 V C -0.402 175.690 176.094 -0.005 0.000 1.061 97 V CA -0.451 61.796 62.300 -0.088 0.000 0.931 97 V CB 1.692 33.328 31.823 -0.312 0.000 1.010 97 V HN 0.812 nan 8.190 nan 0.000 0.433 98 A N 3.039 125.893 122.820 0.057 0.000 2.566 98 A HA 0.845 5.165 4.320 0.000 0.000 0.297 98 A C -1.318 176.322 177.584 0.094 0.000 1.059 98 A CA -0.177 51.898 52.037 0.063 0.000 0.691 98 A CB 1.841 20.861 19.000 0.033 0.000 1.282 98 A HN 1.327 nan 8.150 nan 0.000 0.401 99 D N 0.656 121.111 120.400 0.091 0.000 2.614 99 D HA 0.614 5.254 4.640 0.000 0.000 0.264 99 D C 1.024 177.368 176.300 0.073 0.000 1.092 99 D CA 0.242 54.300 54.000 0.096 0.000 1.071 99 D CB 0.304 41.173 40.800 0.114 0.000 1.443 99 D HN 0.619 nan 8.370 nan 0.000 0.528 100 E N -0.267 119.976 120.200 0.072 0.000 2.113 100 E HA -0.277 4.073 4.350 0.000 0.000 0.210 100 E C 2.075 178.704 176.600 0.047 0.000 1.040 100 E CA 3.834 60.268 56.400 0.057 0.000 0.847 100 E CB -1.546 28.189 29.700 0.058 0.000 0.755 100 E HN 0.773 nan 8.360 nan 0.000 0.459 101 K N 0.085 120.515 120.400 0.050 0.000 2.067 101 K HA 0.139 4.459 4.320 0.000 0.000 0.203 101 K C 1.441 178.062 176.600 0.034 0.000 1.048 101 K CA 1.244 57.554 56.287 0.039 0.000 0.954 101 K CB 0.255 32.777 32.500 0.037 0.000 0.737 101 K HN 0.432 nan 8.250 nan 0.000 0.444 102 E N -0.530 119.695 120.200 0.042 0.000 2.320 102 E HA 0.576 4.926 4.350 0.000 0.000 0.264 102 E C -1.285 175.337 176.600 0.035 0.000 0.923 102 E CA -0.754 55.667 56.400 0.036 0.000 0.796 102 E CB 2.104 31.828 29.700 0.039 0.000 1.262 102 E HN 0.212 nan 8.360 nan 0.000 0.428 103 S N 0.922 116.634 115.700 0.020 0.000 2.532 103 S HA 0.648 5.118 4.470 0.000 0.000 0.299 103 S C -1.096 173.502 174.600 -0.003 0.000 1.105 103 S CA -0.564 57.641 58.200 0.008 0.000 1.018 103 S CB 1.050 64.248 63.200 -0.002 0.000 1.021 103 S HN 0.239 nan 8.310 nan 0.000 0.483 104 L N 2.593 123.805 121.223 -0.018 0.000 2.415 104 L HA 0.668 5.008 4.340 0.000 0.000 0.256 104 L C -1.189 175.641 176.870 -0.067 0.000 1.010 104 L CA -0.555 54.265 54.840 -0.034 0.000 0.826 104 L CB 2.012 44.057 42.059 -0.024 0.000 1.405 104 L HN 0.755 nan 8.230 nan 0.000 0.410 105 I N 2.973 123.502 120.570 -0.068 0.000 2.439 105 I HA 0.533 4.703 4.170 0.000 0.000 0.283 105 I C -1.335 174.729 176.117 -0.089 0.000 1.023 105 I CA -0.315 60.935 61.300 -0.082 0.000 1.100 105 I CB 0.928 38.889 38.000 -0.066 0.000 1.238 105 I HN 0.465 nan 8.210 nan 0.000 0.445 106 I N 6.682 127.180 120.570 -0.121 0.000 2.412 106 I HA 0.402 4.572 4.170 0.000 0.000 0.296 106 I C 0.436 176.486 176.117 -0.111 0.000 0.987 106 I CA -0.400 60.835 61.300 -0.109 0.000 1.180 106 I CB 2.189 40.101 38.000 -0.147 0.000 1.340 106 I HN 0.575 nan 8.210 nan 0.000 0.455 107 T N 0.915 115.387 114.554 -0.138 0.000 2.940 107 T HA 0.429 4.779 4.350 0.000 0.000 0.288 107 T C 0.883 175.355 174.700 -0.381 0.000 1.045 107 T CA -0.526 61.454 62.100 -0.201 0.000 1.018 107 T CB 1.738 70.486 68.868 -0.199 0.000 1.151 107 T HN 0.702 nan 8.240 nan 0.000 0.529 108 G N 0.088 108.637 108.800 -0.419 0.000 3.061 108 G HA2 0.228 4.188 3.960 0.000 0.000 0.208 108 G HA3 0.228 4.188 3.960 0.000 0.000 0.208 108 G C 1.036 175.202 174.900 -1.224 0.000 1.175 108 G CA 0.330 45.026 45.100 -0.672 0.000 0.812 108 G HN 0.953 nan 8.290 nan 0.000 0.523 109 I N -3.802 116.109 120.570 -1.098 0.000 4.050 109 I HA 0.486 4.656 4.170 0.000 0.000 0.327 109 I C 0.747 176.341 176.117 -0.871 0.000 1.473 109 I CA -0.270 60.409 61.300 -1.035 0.000 1.124 109 I CB 0.183 37.918 38.000 -0.442 0.000 1.129 109 I HN 0.035 nan 8.210 nan 0.000 0.428 110 G N 3.515 111.757 108.800 -0.930 0.000 3.144 110 G HA2 -0.041 3.919 3.960 0.000 0.000 0.247 110 G HA3 -0.041 3.919 3.960 0.000 0.000 0.247 110 G C -1.052 173.817 174.900 -0.052 0.000 0.899 110 G CA 0.150 45.170 45.100 -0.134 0.000 0.822 110 G HN 0.947 nan 8.290 nan 0.000 0.362 111 D N -1.288 119.087 120.400 -0.042 0.000 2.205 111 D HA 0.391 5.031 4.640 0.000 0.000 0.168 111 D C -0.206 176.078 176.300 -0.027 0.000 1.167 111 D CA -0.057 53.927 54.000 -0.027 0.000 0.834 111 D CB 0.321 41.087 40.800 -0.058 0.000 2.599 111 D HN 1.492 nan 8.370 nan 0.000 0.497 112 V N -0.390 119.524 119.914 -0.001 0.000 2.481 112 V HA 0.899 5.019 4.120 0.000 0.000 0.286 112 V C -0.584 175.500 176.094 -0.016 0.000 1.042 112 V CA -0.452 61.843 62.300 -0.007 0.000 0.928 112 V CB 1.563 33.398 31.823 0.019 0.000 0.986 112 V HN 0.488 nan 8.190 nan 0.000 0.462 113 V N 5.253 125.150 119.914 -0.028 0.000 2.604 113 V HA 0.502 4.622 4.120 0.000 0.000 0.305 113 V C -0.060 176.020 176.094 -0.024 0.000 1.043 113 V CA -0.525 61.759 62.300 -0.027 0.000 0.888 113 V CB 1.573 33.373 31.823 -0.038 0.000 0.995 113 V HN 1.046 nan 8.190 nan 0.000 0.429 114 Q N 3.621 123.411 119.800 -0.017 0.000 2.214 114 Q HA 0.475 4.815 4.340 0.000 0.000 0.251 114 Q C -2.362 173.628 176.000 -0.018 0.000 0.936 114 Q CA -1.663 54.132 55.803 -0.014 0.000 0.894 114 Q CB 1.726 30.460 28.738 -0.008 0.000 1.252 114 Q HN 0.512 nan 8.270 nan 0.000 0.448 115 P HA 0.022 nan 4.420 nan 0.000 0.273 115 P C -0.581 176.709 177.300 -0.016 0.000 1.250 115 P CA -0.213 62.875 63.100 -0.019 0.000 0.793 115 P CB 0.671 32.360 31.700 -0.018 0.000 1.011 116 E N -0.279 119.911 120.200 -0.017 0.000 2.622 116 E HA 0.156 4.506 4.350 0.000 0.000 0.255 116 E C 1.921 178.515 176.600 -0.011 0.000 1.313 116 E CA 0.020 56.412 56.400 -0.014 0.000 1.011 116 E CB 0.122 29.814 29.700 -0.015 0.000 1.173 116 E HN 0.500 nan 8.360 nan 0.000 0.601 117 E N 1.157 121.352 120.200 -0.009 0.000 2.086 117 E HA -0.322 4.028 4.350 0.000 0.000 0.205 117 E C 1.395 177.991 176.600 -0.007 0.000 1.027 117 E CA 2.531 58.927 56.400 -0.007 0.000 0.830 117 E CB -1.460 28.236 29.700 -0.006 0.000 0.751 117 E HN 0.747 nan 8.360 nan 0.000 0.456 118 D N -1.407 118.988 120.400 -0.009 0.000 2.354 118 D HA -0.076 4.564 4.640 0.000 0.000 0.216 118 D C 1.092 177.386 176.300 -0.010 0.000 0.970 118 D CA 1.087 55.081 54.000 -0.009 0.000 0.905 118 D CB -0.130 40.663 40.800 -0.010 0.000 0.903 118 D HN 0.361 nan 8.370 nan 0.000 0.508 119 Q N -1.243 118.550 119.800 -0.011 0.000 2.494 119 Q HA -0.148 4.192 4.340 0.000 0.000 0.272 119 Q C -1.151 174.839 176.000 -0.017 0.000 1.145 119 Q CA 0.551 56.347 55.803 -0.012 0.000 0.943 119 Q CB -1.633 27.101 28.738 -0.007 0.000 1.338 119 Q HN 0.672 nan 8.270 nan 0.000 0.492 120 I N 0.664 121.221 120.570 -0.021 0.000 2.404 120 I HA 0.482 4.652 4.170 0.000 0.000 0.293 120 I C 0.051 176.147 176.117 -0.034 0.000 0.992 120 I CA -0.855 60.427 61.300 -0.029 0.000 1.149 120 I CB 1.262 39.245 38.000 -0.028 0.000 1.315 120 I HN 0.027 nan 8.210 nan 0.000 0.446 121 L N 5.620 126.818 121.223 -0.041 0.000 2.401 121 L HA 0.874 5.214 4.340 0.000 0.000 0.266 121 L C -0.644 176.192 176.870 -0.056 0.000 0.991 121 L CA -0.579 54.233 54.840 -0.047 0.000 0.818 121 L CB 2.177 44.209 42.059 -0.046 0.000 1.321 121 L HN 0.709 nan 8.230 nan 0.000 0.413 122 A N 3.661 126.445 122.820 -0.060 0.000 2.549 122 A HA 0.923 5.243 4.320 0.000 0.000 0.297 122 A C -1.168 176.375 177.584 -0.069 0.000 1.061 122 A CA -0.460 51.536 52.037 -0.067 0.000 0.690 122 A CB 1.950 20.909 19.000 -0.068 0.000 1.287 122 A HN 0.717 nan 8.150 nan 0.000 0.402 123 I N -1.560 118.970 120.570 -0.068 0.000 3.191 123 I HA 0.979 5.149 4.170 0.000 0.000 0.313 123 I C 0.196 176.279 176.117 -0.056 0.000 1.193 123 I CA -0.550 60.712 61.300 -0.064 0.000 0.968 123 I CB 2.154 40.121 38.000 -0.055 0.000 1.262 123 I HN 2.085 nan 8.210 nan 0.000 0.456 124 G N 1.857 110.628 108.800 -0.049 0.000 2.619 124 G HA2 -0.085 3.875 3.960 0.000 0.000 0.686 124 G HA3 -0.085 3.875 3.960 0.000 0.000 0.686 124 G C 0.254 175.135 174.900 -0.032 0.000 1.256 124 G CA -0.122 44.960 45.100 -0.030 0.000 0.826 124 G HN 1.478 nan 8.290 nan 0.000 0.619 125 S N -0.706 114.999 115.700 0.008 0.000 2.387 125 S HA 0.006 4.476 4.470 0.000 0.000 0.230 125 S C 2.145 176.750 174.600 0.008 0.000 1.035 125 S CA 2.202 60.428 58.200 0.042 0.000 1.014 125 S CB -0.170 63.127 63.200 0.162 0.000 0.836 125 S HN 2.214 nan 8.310 nan 0.000 0.466 126 G N 0.190 109.023 108.800 0.055 0.000 3.518 126 G HA2 0.500 4.460 3.960 0.000 0.000 0.273 126 G HA3 0.500 4.460 3.960 0.000 0.000 0.273 126 G C 0.908 175.764 174.900 -0.074 0.000 1.199 126 G CA 0.088 45.241 45.100 0.088 0.000 0.899 126 G HN 0.552 nan 8.290 nan 0.000 0.533 127 G N 1.754 110.460 108.800 -0.157 0.000 2.511 127 G HA2 -0.256 3.704 3.960 0.000 0.000 0.216 127 G HA3 -0.256 3.704 3.960 0.000 0.000 0.216 127 G C 1.660 176.453 174.900 -0.178 0.000 1.218 127 G CA 0.817 45.833 45.100 -0.139 0.000 0.788 127 G HN 0.403 nan 8.290 nan 0.000 0.560 128 N N 0.185 118.700 118.700 -0.307 0.000 2.205 128 N HA -0.110 4.630 4.740 0.000 0.000 0.186 128 N C 1.936 177.350 175.510 -0.160 0.000 1.015 128 N CA 1.144 54.038 53.050 -0.261 0.000 0.862 128 N CB -0.460 37.837 38.487 -0.316 0.000 0.986 128 N HN 0.608 nan 8.380 nan 0.000 0.429 129 Y N 1.370 121.666 120.300 -0.006 0.000 2.089 129 Y HA -0.186 4.364 4.550 0.000 0.000 0.282 129 Y C 2.699 178.588 175.900 -0.019 0.000 1.139 129 Y CA 0.864 58.960 58.100 -0.007 0.000 1.123 129 Y CB -0.406 38.055 38.460 0.001 0.000 0.980 129 Y HN 0.040 nan 8.280 nan 0.000 0.493 130 A N 0.217 123.105 122.820 0.113 0.000 1.908 130 A HA -0.238 4.082 4.320 0.000 0.000 0.218 130 A C 2.160 179.742 177.584 -0.004 0.000 1.181 130 A CA 1.856 53.908 52.037 0.025 0.000 0.627 130 A CB -1.079 17.908 19.000 -0.023 0.000 0.818 130 A HN 0.472 nan 8.150 nan 0.000 0.445 131 L N -0.027 121.184 121.223 -0.020 0.000 2.012 131 L HA -0.130 4.210 4.340 0.000 0.000 0.210 131 L C 2.532 179.397 176.870 -0.008 0.000 1.073 131 L CA 2.645 57.468 54.840 -0.029 0.000 0.748 131 L CB -0.780 41.250 42.059 -0.049 0.000 0.891 131 L HN 0.305 nan 8.230 nan 0.000 0.431 132 S N -0.157 115.553 115.700 0.016 0.000 2.343 132 S HA -0.158 4.312 4.470 0.000 0.000 0.219 132 S C 2.100 176.714 174.600 0.023 0.000 1.033 132 S CA 1.224 59.441 58.200 0.028 0.000 1.014 132 S CB -0.780 62.459 63.200 0.065 0.000 0.915 132 S HN 0.683 nan 8.310 nan 0.000 0.435 133 A N 1.636 124.475 122.820 0.032 0.000 1.917 133 A HA -0.029 4.291 4.320 0.000 0.000 0.219 133 A C 2.347 179.930 177.584 -0.002 0.000 1.182 133 A CA 1.982 54.028 52.037 0.016 0.000 0.633 133 A CB -1.169 17.841 19.000 0.017 0.000 0.819 133 A HN 0.536 nan 8.150 nan 0.000 0.448 134 A N -0.453 122.360 122.820 -0.011 0.000 1.902 134 A HA -0.154 4.166 4.320 0.000 0.000 0.217 134 A C 2.263 179.838 177.584 -0.015 0.000 1.181 134 A CA 1.423 53.446 52.037 -0.022 0.000 0.623 134 A CB -0.476 18.504 19.000 -0.034 0.000 0.818 134 A HN 0.531 nan 8.150 nan 0.000 0.443 135 R N -0.479 120.014 120.500 -0.011 0.000 2.081 135 R HA -0.115 4.225 4.340 0.000 0.000 0.235 135 R C 2.531 178.829 176.300 -0.004 0.000 1.131 135 R CA 1.240 57.336 56.100 -0.008 0.000 0.960 135 R CB -0.653 29.643 30.300 -0.007 0.000 0.856 135 R HN 0.524 nan 8.270 nan 0.000 0.436 136 A N 1.560 124.380 122.820 -0.001 0.000 1.859 136 A HA -0.195 4.125 4.320 0.000 0.000 0.217 136 A C 2.131 179.714 177.584 -0.001 0.000 1.198 136 A CA 1.446 53.484 52.037 0.001 0.000 0.629 136 A CB -0.595 18.407 19.000 0.004 0.000 0.830 136 A HN 0.101 nan 8.150 nan 0.000 0.446 137 L N -0.410 120.811 121.223 -0.003 0.000 2.083 137 L HA -0.139 4.201 4.340 0.000 0.000 0.209 137 L C 2.578 179.446 176.870 -0.003 0.000 1.083 137 L CA 1.382 56.221 54.840 -0.003 0.000 0.752 137 L CB -0.957 41.099 42.059 -0.006 0.000 0.899 137 L HN 0.213 nan 8.230 nan 0.000 0.433 138 V N -0.674 119.237 119.914 -0.005 0.000 2.427 138 V HA -0.245 3.875 4.120 0.000 0.000 0.248 138 V C 2.282 178.374 176.094 -0.002 0.000 1.051 138 V CA 1.572 63.869 62.300 -0.005 0.000 1.048 138 V CB -0.505 31.313 31.823 -0.008 0.000 0.666 138 V HN 0.500 nan 8.190 nan 0.000 0.456 139 E N 0.069 120.268 120.200 -0.002 0.000 2.285 139 E HA -0.035 4.315 4.350 0.000 0.000 0.194 139 E C 0.990 177.590 176.600 -0.000 0.000 0.997 139 E CA 0.607 57.006 56.400 -0.001 0.000 0.845 139 E CB 0.023 29.722 29.700 -0.002 0.000 0.782 139 E HN 0.574 nan 8.360 nan 0.000 0.491 140 N N 0.435 119.135 118.700 0.000 0.000 2.197 140 N HA 0.033 4.773 4.740 0.000 0.000 0.228 140 N C -0.220 175.291 175.510 0.002 0.000 1.212 140 N CA 0.337 53.387 53.050 0.001 0.000 0.883 140 N CB 1.546 40.034 38.487 0.002 0.000 1.107 140 N HN 0.101 nan 8.380 nan 0.000 0.519 141 T N -2.657 111.898 114.554 0.002 0.000 2.762 141 T HA 0.351 4.701 4.350 0.000 0.000 0.301 141 T C -0.337 174.365 174.700 0.004 0.000 1.299 141 T CA -0.460 61.642 62.100 0.004 0.000 1.005 141 T CB 2.192 71.062 68.868 0.004 0.000 1.377 141 T HN -0.292 nan 8.240 nan 0.000 0.504 142 E N 0.517 120.720 120.200 0.005 0.000 2.501 142 E HA 0.325 4.675 4.350 0.000 0.000 0.200 142 E C 0.428 177.033 176.600 0.009 0.000 1.016 142 E CA -0.271 56.133 56.400 0.006 0.000 0.921 142 E CB -0.031 29.672 29.700 0.006 0.000 1.034 142 E HN 0.569 nan 8.360 nan 0.000 0.468 143 L N 2.254 123.483 121.223 0.010 0.000 2.573 143 L HA -0.080 4.260 4.340 0.000 0.000 0.290 143 L C 1.185 178.066 176.870 0.018 0.000 1.247 143 L CA 0.216 55.065 54.840 0.015 0.000 0.876 143 L CB 0.143 42.210 42.059 0.014 0.000 1.123 143 L HN 0.064 nan 8.230 nan 0.000 0.505 144 S N 2.375 118.092 115.700 0.028 0.000 2.608 144 S HA 0.285 4.755 4.470 0.000 0.000 0.261 144 S C 1.140 175.767 174.600 0.044 0.000 1.314 144 S CA -0.219 58.003 58.200 0.037 0.000 0.992 144 S CB 1.438 64.666 63.200 0.048 0.000 0.935 144 S HN 0.703 nan 8.310 nan 0.000 0.564 145 A N 0.956 123.802 122.820 0.043 0.000 1.859 145 A HA -0.160 4.160 4.320 0.000 0.000 0.217 145 A C 2.116 179.719 177.584 0.032 0.000 1.198 145 A CA 2.351 54.404 52.037 0.026 0.000 0.629 145 A CB -2.051 16.964 19.000 0.024 0.000 0.830 145 A HN 1.147 nan 8.150 nan 0.000 0.446 146 H N -0.128 118.931 119.070 -0.018 0.000 2.321 146 H HA -0.193 4.363 4.556 0.000 0.000 0.295 146 H C 2.056 177.367 175.328 -0.029 0.000 1.102 146 H CA 2.338 58.373 56.048 -0.022 0.000 1.266 146 H CB -0.046 29.711 29.762 -0.009 0.000 1.363 146 H HN 0.681 nan 8.280 nan 0.000 0.492 147 E N 0.136 120.444 120.200 0.179 0.000 2.051 147 E HA -0.161 4.189 4.350 0.000 0.000 0.192 147 E C 2.431 179.039 176.600 0.014 0.000 0.991 147 E CA 1.376 57.842 56.400 0.110 0.000 0.799 147 E CB -0.052 29.694 29.700 0.077 0.000 0.748 147 E HN 0.573 nan 8.360 nan 0.000 0.449 148 I N 1.102 121.669 120.570 -0.005 0.000 2.208 148 I HA -0.269 3.901 4.170 0.000 0.000 0.245 148 I C 2.445 178.510 176.117 -0.085 0.000 1.097 148 I CA 0.846 62.125 61.300 -0.035 0.000 1.363 148 I CB -0.401 37.583 38.000 -0.028 0.000 1.051 148 I HN 0.006 nan 8.210 nan 0.000 0.413 149 V N 1.194 121.032 119.914 -0.127 0.000 2.237 149 V HA -0.311 3.809 4.120 0.000 0.000 0.245 149 V C 2.613 178.539 176.094 -0.281 0.000 1.046 149 V CA 2.414 64.590 62.300 -0.207 0.000 1.007 149 V CB -0.683 30.982 31.823 -0.263 0.000 0.638 149 V HN 0.497 nan 8.190 nan 0.000 0.445 150 E N 0.763 120.799 120.200 -0.273 0.000 2.065 150 E HA -0.305 4.045 4.350 0.000 0.000 0.201 150 E C 2.058 178.538 176.600 -0.201 0.000 1.016 150 E CA 2.260 58.506 56.400 -0.257 0.000 0.818 150 E CB -0.386 29.285 29.700 -0.047 0.000 0.749 150 E HN 0.501 nan 8.360 nan 0.000 0.453 151 K N -0.108 120.236 120.400 -0.094 0.000 1.985 151 K HA -0.061 4.259 4.320 0.000 0.000 0.210 151 K C 2.404 178.961 176.600 -0.071 0.000 1.047 151 K CA 1.765 58.026 56.287 -0.044 0.000 0.932 151 K CB -0.337 32.154 32.500 -0.015 0.000 0.716 151 K HN 0.081 nan 8.250 nan 0.000 0.439 152 S N 1.153 116.796 115.700 -0.094 0.000 2.365 152 S HA -0.194 4.276 4.470 0.000 0.000 0.225 152 S C 1.870 176.405 174.600 -0.108 0.000 1.039 152 S CA 1.401 59.554 58.200 -0.078 0.000 1.033 152 S CB -0.442 62.709 63.200 -0.080 0.000 0.887 152 S HN 0.194 nan 8.310 nan 0.000 0.447 153 L N 0.871 121.933 121.223 -0.268 0.000 1.997 153 L HA -0.249 4.091 4.340 0.000 0.000 0.216 153 L C 2.818 179.634 176.870 -0.091 0.000 1.074 153 L CA 1.787 56.390 54.840 -0.395 0.000 0.763 153 L CB -0.409 40.934 42.059 -1.193 0.000 0.890 153 L HN 0.289 nan 8.230 nan 0.000 0.434 154 R N 0.344 120.860 120.500 0.027 0.000 2.073 154 R HA -0.159 4.181 4.340 0.000 0.000 0.234 154 R C 2.319 178.704 176.300 0.142 0.000 1.134 154 R CA 1.491 57.782 56.100 0.318 0.000 0.952 154 R CB -0.253 30.220 30.300 0.288 0.000 0.850 154 R HN 0.307 nan 8.270 nan 0.000 0.433 155 I N 0.624 121.233 120.570 0.065 0.000 2.315 155 I HA -0.285 3.885 4.170 0.000 0.000 0.251 155 I C 2.332 178.469 176.117 0.033 0.000 1.125 155 I CA 1.377 62.698 61.300 0.034 0.000 1.392 155 I CB -0.264 37.748 38.000 0.020 0.000 1.065 155 I HN 0.340 nan 8.210 nan 0.000 0.424 156 A N 0.418 123.284 122.820 0.077 0.000 1.943 156 A HA 0.089 4.409 4.320 0.000 0.000 0.213 156 A C 2.400 180.056 177.584 0.120 0.000 1.181 156 A CA 1.075 53.189 52.037 0.129 0.000 0.653 156 A CB -1.034 18.074 19.000 0.181 0.000 0.833 156 A HN 0.405 nan 8.150 nan 0.000 0.451 157 G N -0.191 108.699 108.800 0.151 0.000 2.470 157 G HA2 -0.175 3.785 3.960 0.000 0.000 0.220 157 G HA3 -0.175 3.785 3.960 0.000 0.000 0.220 157 G C 0.890 175.826 174.900 0.059 0.000 1.121 157 G CA 1.179 46.365 45.100 0.144 0.000 0.766 157 G HN 0.425 nan 8.290 nan 0.000 0.553 158 D N 0.010 120.428 120.400 0.031 0.000 2.289 158 D HA 0.062 4.702 4.640 0.000 0.000 0.207 158 D C 2.342 178.595 176.300 -0.079 0.000 0.966 158 D CA 0.342 54.329 54.000 -0.020 0.000 0.868 158 D CB 0.229 41.019 40.800 -0.017 0.000 0.943 158 D HN 0.439 nan 8.370 nan 0.000 0.514 159 I N -0.770 119.724 120.570 -0.127 0.000 3.616 159 I HA 0.057 4.227 4.170 0.000 0.000 0.296 159 I C 0.816 176.825 176.117 -0.180 0.000 1.226 159 I CA -0.041 61.103 61.300 -0.260 0.000 1.394 159 I CB 0.603 38.237 38.000 -0.610 0.000 1.171 159 I HN -0.094 nan 8.210 nan 0.000 0.442 160 C N 2.798 122.079 119.300 -0.032 0.000 2.347 160 C HA 0.245 4.705 4.460 0.000 0.000 0.353 160 C C 1.994 176.975 174.990 -0.016 0.000 1.273 160 C CA -0.717 58.346 59.018 0.075 0.000 1.861 160 C CB 0.502 28.389 27.740 0.246 0.000 2.420 160 C HN 0.379 nan 8.230 nan 0.000 0.542 161 V N 3.573 123.386 119.914 -0.168 0.000 3.510 161 V HA 0.167 4.287 4.120 0.000 0.000 0.270 161 V C 0.770 176.667 176.094 -0.328 0.000 1.201 161 V CA 1.277 63.389 62.300 -0.313 0.000 1.166 161 V CB -1.000 30.521 31.823 -0.504 0.000 0.825 161 V HN 0.807 nan 8.190 nan 0.000 0.484 162 F N 0.318 120.298 119.950 0.049 0.000 2.706 162 F HA 0.427 4.954 4.527 0.000 0.000 0.313 162 F C 0.941 176.771 175.800 0.049 0.000 1.096 162 F CA -0.355 57.672 58.000 0.044 0.000 1.219 162 F CB 0.253 39.280 39.000 0.046 0.000 1.051 162 F HN 0.054 nan 8.300 nan 0.000 0.568 163 T N 1.988 116.668 114.554 0.210 0.000 2.792 163 T HA 0.328 4.678 4.350 0.000 0.000 0.280 163 T C 0.038 174.805 174.700 0.111 0.000 0.990 163 T CA -0.813 61.385 62.100 0.163 0.000 0.960 163 T CB 1.451 70.425 68.868 0.176 0.000 0.939 163 T HN 0.219 nan 8.240 nan 0.000 0.439 164 N N 0.512 119.263 118.700 0.085 0.000 2.717 164 N HA 0.358 5.098 4.740 0.000 0.000 0.314 164 N C 0.650 176.132 175.510 -0.047 0.000 1.324 164 N CA -0.821 52.235 53.050 0.010 0.000 0.902 164 N CB 0.800 39.274 38.487 -0.022 0.000 1.126 164 N HN 0.481 nan 8.380 nan 0.000 0.579 165 T N -4.169 110.245 114.554 -0.233 0.000 3.054 165 T HA 0.103 4.453 4.350 0.000 0.000 0.255 165 T C 0.413 174.428 174.700 -1.141 0.000 1.035 165 T CA -0.342 61.363 62.100 -0.659 0.000 0.941 165 T CB -0.470 68.151 68.868 -0.410 0.000 1.026 165 T HN 0.398 nan 8.240 nan 0.000 0.533 166 N N 1.929 120.302 118.700 -0.545 0.000 2.406 166 N HA 0.194 4.934 4.740 0.000 0.000 0.269 166 N C -1.007 174.355 175.510 -0.245 0.000 1.210 166 N CA -0.288 52.539 53.050 -0.372 0.000 0.966 166 N CB -0.306 38.086 38.487 -0.157 0.000 1.293 166 N HN 0.398 nan 8.380 nan 0.000 0.491 167 F N 0.608 120.551 119.950 -0.012 0.000 2.378 167 F HA 0.331 4.858 4.527 0.000 0.000 0.325 167 F C 1.071 176.853 175.800 -0.030 0.000 1.097 167 F CA -0.713 57.271 58.000 -0.027 0.000 1.079 167 F CB 1.344 40.327 39.000 -0.029 0.000 1.240 167 F HN 0.071 nan 8.300 nan 0.000 0.519 168 T N 3.070 117.729 114.554 0.176 0.000 2.985 168 T HA 0.489 4.839 4.350 0.000 0.000 0.315 168 T C -0.575 174.134 174.700 0.015 0.000 1.001 168 T CA -0.393 61.746 62.100 0.066 0.000 1.016 168 T CB 0.490 69.364 68.868 0.010 0.000 0.993 168 T HN 0.286 nan 8.240 nan 0.000 0.454 169 I N 2.589 123.168 120.570 0.015 0.000 2.441 169 I HA 0.516 4.686 4.170 0.000 0.000 0.295 169 I C -0.210 175.903 176.117 -0.007 0.000 0.994 169 I CA -0.922 60.345 61.300 -0.055 0.000 1.144 169 I CB 1.813 39.715 38.000 -0.165 0.000 1.314 169 I HN 0.341 nan 8.210 nan 0.000 0.445 170 E N 5.789 125.975 120.200 -0.023 0.000 2.234 170 E HA 0.383 4.733 4.350 0.000 0.000 0.266 170 E C -1.202 175.412 176.600 0.024 0.000 0.877 170 E CA -0.574 55.839 56.400 0.022 0.000 0.758 170 E CB 2.605 32.318 29.700 0.022 0.000 1.170 170 E HN 0.646 nan 8.360 nan 0.000 0.415 171 E N 2.232 122.471 120.200 0.065 0.000 2.320 171 E HA 0.623 4.973 4.350 0.000 0.000 0.264 171 E C -0.570 176.066 176.600 0.061 0.000 0.923 171 E CA -0.957 55.484 56.400 0.068 0.000 0.796 171 E CB 1.829 31.603 29.700 0.124 0.000 1.262 171 E HN 0.198 nan 8.360 nan 0.000 0.428 172 L N 2.299 123.554 121.223 0.054 0.000 2.316 172 L HA 0.399 4.739 4.340 0.000 0.000 0.280 172 L C -2.243 174.655 176.870 0.047 0.000 1.006 172 L CA -1.972 52.900 54.840 0.052 0.000 0.836 172 L CB 1.472 43.563 42.059 0.054 0.000 1.221 172 L HN 0.437 nan 8.230 nan 0.000 0.418 173 P HA 0.000 nan 4.420 nan 0.000 0.216 173 P CA 0.000 63.121 63.100 0.036 0.000 0.800 173 P CB 0.000 31.719 31.700 0.032 0.000 0.726