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 2amt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRIGHGFDVH AFGGEGPIII GGVRIPYEKG LLAHSDGDVA LHALTDALLG DATA SEQUENCE AAALGDIGKL FPDTDPAFKG ADSRELLREA WRRIQAKGYT LGNVDVTIIA DATA SEQUENCE QAPKMLPHIP QMRVFIAEDL GCHMDDVNVK ATTTEKLGFT GRGEGIACEA DATA SEQUENCE VALLIK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.342 176.300 0.070 0.000 1.140 1 M CA 0.000 55.348 55.300 0.080 0.000 0.988 1 M CB 0.000 32.636 32.600 0.060 0.000 1.302 2 R N 0.993 121.525 120.500 0.054 0.000 2.604 2 R HA 0.746 4.539 4.340 -0.913 0.000 0.281 2 R C -1.679 174.617 176.300 -0.007 0.000 1.020 2 R CA -0.733 55.376 56.100 0.014 0.000 0.899 2 R CB 3.170 33.453 30.300 -0.029 0.000 1.205 2 R HN 0.705 nan 8.270 nan 0.000 0.450 3 I N 1.052 121.620 120.570 -0.003 0.000 2.525 3 I HA 0.679 4.302 4.170 -0.913 0.000 0.301 3 I C -0.389 175.731 176.117 0.006 0.000 0.992 3 I CA -0.307 60.998 61.300 0.008 0.000 1.162 3 I CB 1.862 39.877 38.000 0.023 0.000 1.332 3 I HN 0.766 nan 8.210 nan 0.000 0.458 4 G N 4.583 113.397 108.800 0.024 0.000 2.619 4 G HA2 0.374 3.787 3.960 -0.913 0.000 0.296 4 G HA3 0.374 3.787 3.960 -0.913 0.000 0.296 4 G C -2.014 172.947 174.900 0.103 0.000 1.334 4 G CA -0.314 44.812 45.100 0.044 0.000 0.934 4 G HN 0.695 nan 8.290 nan 0.000 0.476 5 H N -0.065 119.015 119.070 0.016 0.000 2.689 5 H HA 0.649 4.659 4.556 -0.910 0.000 0.346 5 H C -0.631 174.733 175.328 0.061 0.000 1.037 5 H CA -0.369 55.701 56.048 0.036 0.000 1.234 5 H CB 1.757 31.536 29.762 0.028 0.000 1.572 5 H HN 0.784 nan 8.280 nan 0.000 0.524 6 G N 3.657 112.201 108.800 -0.428 0.000 2.452 6 G HA2 0.461 3.874 3.960 -0.913 0.000 0.324 6 G HA3 0.461 3.874 3.960 -0.913 0.000 0.324 6 G C -2.029 172.708 174.900 -0.271 0.000 1.214 6 G CA -0.554 44.409 45.100 -0.228 0.000 0.947 6 G HN 0.419 nan 8.290 nan 0.000 0.478 7 F N 1.872 121.714 119.950 -0.179 0.000 2.585 7 F HA 0.590 4.572 4.527 -0.908 0.000 0.319 7 F C -1.572 174.216 175.800 -0.020 0.000 1.165 7 F CA -0.988 56.968 58.000 -0.073 0.000 0.949 7 F CB 2.538 41.576 39.000 0.063 0.000 1.218 7 F HN 0.456 nan 8.300 nan 0.000 0.453 8 D N 3.891 123.882 120.400 -0.681 0.000 2.601 8 D HA 0.730 4.823 4.640 -0.913 0.000 0.230 8 D C -1.762 174.113 176.300 -0.709 0.000 1.106 8 D CA -0.286 53.389 54.000 -0.543 0.000 0.873 8 D CB 2.804 43.483 40.800 -0.202 0.000 1.515 8 D HN 0.337 nan 8.370 nan 0.000 0.468 9 V N 3.134 122.713 119.914 -0.557 0.000 2.789 9 V HA 0.495 4.067 4.120 -0.913 0.000 0.311 9 V C -0.951 174.839 176.094 -0.506 0.000 1.073 9 V CA -0.698 61.357 62.300 -0.409 0.000 0.921 9 V CB 2.201 33.838 31.823 -0.310 0.000 1.009 9 V HN 0.613 nan 8.190 nan 0.000 0.426 10 H N 1.839 120.818 119.070 -0.152 0.000 2.771 10 H HA 0.691 4.693 4.556 -0.923 0.000 0.361 10 H C -0.030 175.157 175.328 -0.235 0.000 1.108 10 H CA -0.222 55.734 56.048 -0.154 0.000 1.201 10 H CB 2.232 31.914 29.762 -0.134 0.000 1.681 10 H HN 0.852 nan 8.280 nan 0.000 0.534 11 A N 2.866 125.660 122.820 -0.042 0.000 2.351 11 A HA 0.415 4.188 4.320 -0.913 0.000 0.257 11 A C -0.516 177.020 177.584 -0.080 0.000 1.087 11 A CA -0.283 51.698 52.037 -0.092 0.000 0.798 11 A CB 0.038 19.026 19.000 -0.020 0.000 1.033 11 A HN 0.411 nan 8.150 nan 0.000 0.488 12 F N 0.554 120.562 119.950 0.096 0.000 2.443 12 F HA 0.511 4.492 4.527 -0.910 0.000 0.353 12 F C 1.141 176.983 175.800 0.070 0.000 1.101 12 F CA 0.726 58.786 58.000 0.100 0.000 1.226 12 F CB 1.199 40.288 39.000 0.150 0.000 1.140 12 F HN 0.716 nan 8.300 nan 0.000 0.557 13 G N 0.822 109.787 108.800 0.275 0.000 2.716 13 G HA2 0.560 3.972 3.960 -0.913 0.000 0.299 13 G HA3 0.560 3.972 3.960 -0.913 0.000 0.299 13 G C -0.582 174.380 174.900 0.104 0.000 1.450 13 G CA 0.043 45.231 45.100 0.146 0.000 0.968 13 G HN 1.136 nan 8.290 nan 0.000 0.566 14 G N 0.816 109.656 108.800 0.066 0.000 2.681 14 G HA2 0.189 3.602 3.960 -0.913 0.000 0.220 14 G HA3 0.189 3.602 3.960 -0.913 0.000 0.220 14 G C -0.139 174.780 174.900 0.032 0.000 1.353 14 G CA 0.528 45.652 45.100 0.039 0.000 0.872 14 G HN 0.967 nan 8.290 nan 0.000 0.557 15 E N -0.703 119.507 120.200 0.017 0.000 2.950 15 E HA 0.698 4.500 4.350 -0.913 0.000 0.234 15 E C 0.998 177.607 176.600 0.016 0.000 0.936 15 E CA 1.004 57.406 56.400 0.004 0.000 1.114 15 E CB 0.272 29.966 29.700 -0.010 0.000 1.555 15 E HN 2.372 nan 8.360 nan 0.000 0.488 16 G N 0.215 109.019 108.800 0.006 0.000 2.796 16 G HA2 -0.136 3.277 3.960 -0.913 0.000 0.226 16 G HA3 -0.136 3.277 3.960 -0.913 0.000 0.226 16 G C -2.567 172.352 174.900 0.031 0.000 1.381 16 G CA -0.457 44.650 45.100 0.011 0.000 0.867 16 G HN 0.430 nan 8.290 nan 0.000 0.552 17 P HA 0.575 nan 4.420 nan 0.000 0.284 17 P C 0.408 177.729 177.300 0.035 0.000 1.258 17 P CA -0.683 62.439 63.100 0.038 0.000 0.824 17 P CB 0.920 32.625 31.700 0.009 0.000 1.038 18 I N -0.870 119.729 120.570 0.049 0.000 2.662 18 I HA 0.454 4.077 4.170 -0.913 0.000 0.291 18 I C -0.185 175.907 176.117 -0.041 0.000 1.046 18 I CA -0.749 60.563 61.300 0.021 0.000 1.361 18 I CB 0.340 38.373 38.000 0.056 0.000 1.429 18 I HN 0.113 nan 8.210 nan 0.000 0.558 19 I N 6.053 126.583 120.570 -0.067 0.000 2.354 19 I HA 0.376 3.998 4.170 -0.913 0.000 0.286 19 I C -0.598 175.458 176.117 -0.100 0.000 1.007 19 I CA -0.361 60.888 61.300 -0.086 0.000 1.167 19 I CB 1.136 39.076 38.000 -0.100 0.000 1.320 19 I HN 0.404 nan 8.210 nan 0.000 0.458 20 I N 5.270 125.793 120.570 -0.079 0.000 2.410 20 I HA 0.331 3.953 4.170 -0.913 0.000 0.286 20 I C 1.008 177.109 176.117 -0.026 0.000 1.009 20 I CA -0.471 60.786 61.300 -0.071 0.000 1.111 20 I CB 1.056 39.016 38.000 -0.066 0.000 1.262 20 I HN 0.869 nan 8.210 nan 0.000 0.443 21 G N 4.592 113.372 108.800 -0.033 0.000 2.225 21 G HA2 -0.133 3.280 3.960 -0.913 0.000 0.267 21 G HA3 -0.133 3.280 3.960 -0.913 0.000 0.267 21 G C 1.044 176.016 174.900 0.121 0.000 1.024 21 G CA 0.709 45.824 45.100 0.025 0.000 0.784 21 G HN 1.656 nan 8.290 nan 0.000 0.507 22 G N -3.147 105.668 108.800 0.025 0.000 2.199 22 G HA2 -0.065 3.347 3.960 -0.913 0.000 0.254 22 G HA3 -0.065 3.347 3.960 -0.913 0.000 0.254 22 G C 0.440 175.371 174.900 0.051 0.000 0.982 22 G CA 0.556 45.627 45.100 -0.048 0.000 0.632 22 G HN 1.684 nan 8.290 nan 0.000 0.529 23 V N 1.913 121.931 119.914 0.173 0.000 2.407 23 V HA 0.451 4.024 4.120 -0.913 0.000 0.278 23 V C 0.892 176.992 176.094 0.010 0.000 1.037 23 V CA -0.695 61.712 62.300 0.178 0.000 0.900 23 V CB 1.321 33.242 31.823 0.163 0.000 0.983 23 V HN 0.361 nan 8.190 nan 0.000 0.459 24 R N 5.428 125.930 120.500 0.003 0.000 2.242 24 R HA 0.493 4.286 4.340 -0.913 0.000 0.334 24 R C -0.815 175.421 176.300 -0.107 0.000 1.071 24 R CA -0.053 56.020 56.100 -0.045 0.000 0.922 24 R CB 0.391 30.679 30.300 -0.020 0.000 1.023 24 R HN 0.599 nan 8.270 nan 0.000 0.458 25 I N 5.276 125.747 120.570 -0.165 0.000 2.362 25 I HA 0.265 3.887 4.170 -0.913 0.000 0.289 25 I C -2.115 173.953 176.117 -0.081 0.000 0.994 25 I CA -2.838 58.292 61.300 -0.283 0.000 1.158 25 I CB 1.904 39.642 38.000 -0.436 0.000 1.315 25 I HN 0.241 nan 8.210 nan 0.000 0.451 26 P HA 0.037 nan 4.420 nan 0.000 0.262 26 P C -1.366 176.020 177.300 0.143 0.000 1.199 26 P CA 0.481 63.612 63.100 0.052 0.000 0.763 26 P CB 0.126 31.858 31.700 0.052 0.000 0.790 27 Y N 1.653 121.924 120.300 -0.048 0.000 2.597 27 Y HA 0.207 4.210 4.550 -0.912 0.000 0.340 27 Y C 1.137 176.986 175.900 -0.086 0.000 1.097 27 Y CA -0.865 57.191 58.100 -0.074 0.000 1.037 27 Y CB 1.644 40.053 38.460 -0.084 0.000 1.305 27 Y HN 0.200 nan 8.280 nan 0.000 0.463 28 E N 1.211 120.980 120.200 -0.718 0.000 2.150 28 E HA -0.028 3.774 4.350 -0.913 0.000 0.193 28 E C -0.483 175.923 176.600 -0.323 0.000 0.985 28 E CA 1.390 57.489 56.400 -0.501 0.000 0.814 28 E CB 0.125 29.468 29.700 -0.595 0.000 0.752 28 E HN 0.359 nan 8.360 nan 0.000 0.466 29 K N -0.949 119.266 120.400 -0.308 0.000 2.340 29 K HA 0.571 4.344 4.320 -0.913 0.000 0.244 29 K C 0.133 176.858 176.600 0.208 0.000 0.973 29 K CA -0.569 55.704 56.287 -0.024 0.000 0.828 29 K CB 2.155 34.625 32.500 -0.050 0.000 1.226 29 K HN 0.063 nan 8.250 nan 0.000 0.437 30 G N 0.868 109.787 108.800 0.197 0.000 2.531 30 G HA2 0.560 3.972 3.960 -0.913 0.000 0.281 30 G HA3 0.560 3.972 3.960 -0.913 0.000 0.281 30 G C -0.889 174.177 174.900 0.276 0.000 1.382 30 G CA -0.680 44.539 45.100 0.199 0.000 1.045 30 G HN 0.339 nan 8.290 nan 0.000 0.533 31 L N -0.193 121.096 121.223 0.109 0.000 2.386 31 L HA 0.330 4.122 4.340 -0.913 0.000 0.271 31 L C 0.399 177.211 176.870 -0.097 0.000 0.993 31 L CA -0.860 53.984 54.840 0.007 0.000 0.819 31 L CB 2.199 44.205 42.059 -0.088 0.000 1.294 31 L HN 0.351 nan 8.230 nan 0.000 0.414 32 L N 2.488 123.653 121.223 -0.097 0.000 2.046 32 L HA 0.331 4.123 4.340 -0.913 0.000 0.203 32 L C 1.103 177.885 176.870 -0.146 0.000 1.111 32 L CA 1.219 56.023 54.840 -0.061 0.000 0.769 32 L CB -0.405 41.664 42.059 0.017 0.000 0.914 32 L HN 0.685 nan 8.230 nan 0.000 0.448 33 A N -1.308 121.430 122.820 -0.136 0.000 2.425 33 A HA 0.396 4.168 4.320 -0.913 0.000 0.249 33 A C 0.528 177.983 177.584 -0.215 0.000 1.084 33 A CA 0.539 52.595 52.037 0.032 0.000 0.781 33 A CB -0.768 18.483 19.000 0.418 0.000 1.019 33 A HN 0.850 nan 8.150 nan 0.000 0.490 34 H N 0.395 119.459 119.070 -0.011 0.000 1.452 34 H HA -0.282 3.705 4.556 -0.948 0.000 0.090 34 H C 1.090 176.400 175.328 -0.030 0.000 0.670 34 H CA 1.265 57.306 56.048 -0.011 0.000 1.901 34 H CB -1.642 28.121 29.762 0.001 0.000 2.257 34 H HN 1.163 nan 8.280 nan 0.000 0.961 35 S N 1.010 116.608 115.700 -0.169 0.000 2.602 35 S HA 0.038 3.960 4.470 -0.913 0.000 0.257 35 S C 1.183 175.667 174.600 -0.193 0.000 1.250 35 S CA 0.276 58.436 58.200 -0.066 0.000 0.986 35 S CB 0.196 63.455 63.200 0.097 0.000 1.040 35 S HN 0.776 nan 8.310 nan 0.000 0.562 36 D N -0.406 119.920 120.400 -0.124 0.000 2.357 36 D HA 0.060 4.153 4.640 -0.913 0.000 0.216 36 D C 1.170 177.328 176.300 -0.237 0.000 0.973 36 D CA 1.135 55.044 54.000 -0.152 0.000 0.912 36 D CB -1.069 39.658 40.800 -0.122 0.000 0.900 36 D HN 1.028 nan 8.370 nan 0.000 0.501 37 G N 0.028 108.616 108.800 -0.354 0.000 2.165 37 G HA2 -0.251 3.162 3.960 -0.913 0.000 0.226 37 G HA3 -0.251 3.162 3.960 -0.913 0.000 0.226 37 G C -0.442 174.236 174.900 -0.369 0.000 1.035 37 G CA -0.030 44.719 45.100 -0.585 0.000 0.744 37 G HN 0.458 nan 8.290 nan 0.000 0.501 38 D N 1.077 121.223 120.400 -0.423 0.000 2.470 38 D HA 0.333 4.425 4.640 -0.913 0.000 0.226 38 D C 2.101 178.095 176.300 -0.510 0.000 1.196 38 D CA 0.358 54.096 54.000 -0.436 0.000 0.979 38 D CB 0.658 41.207 40.800 -0.418 0.000 1.059 38 D HN 0.389 nan 8.370 nan 0.000 0.515 39 V N 2.583 122.420 119.914 -0.128 0.000 2.392 39 V HA -0.229 3.343 4.120 -0.913 0.000 0.249 39 V C 2.383 178.418 176.094 -0.100 0.000 1.059 39 V CA 1.640 63.929 62.300 -0.018 0.000 1.051 39 V CB -1.126 30.683 31.823 -0.024 0.000 0.658 39 V HN 0.444 nan 8.190 nan 0.000 0.455 40 A N 0.970 123.717 122.820 -0.122 0.000 1.858 40 A HA -0.070 3.702 4.320 -0.913 0.000 0.216 40 A C 2.273 179.802 177.584 -0.092 0.000 1.190 40 A CA 2.263 54.244 52.037 -0.093 0.000 0.617 40 A CB -0.640 18.315 19.000 -0.074 0.000 0.827 40 A HN 0.555 nan 8.150 nan 0.000 0.443 41 L N -1.774 119.361 121.223 -0.147 0.000 2.179 41 L HA -0.100 3.693 4.340 -0.913 0.000 0.208 41 L C 2.462 179.324 176.870 -0.013 0.000 1.096 41 L CA 1.156 55.933 54.840 -0.104 0.000 0.779 41 L CB -0.737 41.242 42.059 -0.135 0.000 0.922 41 L HN 0.544 nan 8.230 nan 0.000 0.443 42 H N -0.258 118.822 119.070 0.017 0.000 2.357 42 H HA -0.092 3.905 4.556 -0.931 0.000 0.301 42 H C 2.390 177.718 175.328 -0.001 0.000 1.082 42 H CA 0.865 56.936 56.048 0.039 0.000 1.342 42 H CB 0.078 29.892 29.762 0.087 0.000 1.389 42 H HN 0.367 nan 8.280 nan 0.000 0.511 43 A N 1.123 123.985 122.820 0.070 0.000 1.902 43 A HA -0.152 3.620 4.320 -0.913 0.000 0.217 43 A C 2.288 179.861 177.584 -0.018 0.000 1.181 43 A CA 1.371 53.400 52.037 -0.014 0.000 0.623 43 A CB -0.657 18.298 19.000 -0.075 0.000 0.818 43 A HN 0.336 nan 8.150 nan 0.000 0.443 44 L N -0.233 120.982 121.223 -0.013 0.000 2.046 44 L HA -0.123 3.669 4.340 -0.913 0.000 0.208 44 L C 2.449 179.328 176.870 0.015 0.000 1.077 44 L CA 2.825 57.654 54.840 -0.018 0.000 0.747 44 L CB -1.006 41.033 42.059 -0.033 0.000 0.896 44 L HN 0.366 nan 8.230 nan 0.000 0.432 45 T N -0.423 114.165 114.554 0.056 0.000 2.652 45 T HA -0.189 3.613 4.350 -0.913 0.000 0.267 45 T C 1.535 176.283 174.700 0.080 0.000 1.039 45 T CA 1.668 63.828 62.100 0.100 0.000 1.153 45 T CB -0.419 68.547 68.868 0.163 0.000 0.863 45 T HN 0.400 nan 8.240 nan 0.000 0.428 46 D N 1.062 121.499 120.400 0.062 0.000 2.144 46 D HA -0.013 4.079 4.640 -0.913 0.000 0.199 46 D C 2.325 178.638 176.300 0.023 0.000 0.984 46 D CA 1.191 55.213 54.000 0.038 0.000 0.834 46 D CB -0.433 40.387 40.800 0.034 0.000 0.955 46 D HN 0.405 nan 8.370 nan 0.000 0.465 47 A N 0.433 123.255 122.820 0.003 0.000 1.877 47 A HA -0.114 3.659 4.320 -0.913 0.000 0.216 47 A C 2.396 179.989 177.584 0.015 0.000 1.186 47 A CA 0.915 52.950 52.037 -0.002 0.000 0.620 47 A CB -0.736 18.244 19.000 -0.032 0.000 0.822 47 A HN 0.200 nan 8.150 nan 0.000 0.443 48 L N -0.719 120.524 121.223 0.033 0.000 2.027 48 L HA -0.138 3.654 4.340 -0.913 0.000 0.206 48 L C 2.540 179.434 176.870 0.040 0.000 1.074 48 L CA 1.020 55.901 54.840 0.067 0.000 0.745 48 L CB -0.466 41.679 42.059 0.143 0.000 0.898 48 L HN 0.349 nan 8.230 nan 0.000 0.433 49 L N -0.671 120.576 121.223 0.041 0.000 2.093 49 L HA -0.113 3.680 4.340 -0.913 0.000 0.208 49 L C 2.618 179.474 176.870 -0.024 0.000 1.085 49 L CA 1.217 56.060 54.840 0.005 0.000 0.755 49 L CB -1.053 41.008 42.059 0.003 0.000 0.904 49 L HN 0.333 nan 8.230 nan 0.000 0.435 50 G N -0.483 108.312 108.800 -0.008 0.000 2.432 50 G HA2 -0.208 3.204 3.960 -0.913 0.000 0.219 50 G HA3 -0.208 3.204 3.960 -0.913 0.000 0.219 50 G C 1.738 176.617 174.900 -0.034 0.000 1.135 50 G CA 0.746 45.843 45.100 -0.005 0.000 0.767 50 G HN 0.461 nan 8.290 nan 0.000 0.550 51 A N 0.737 123.519 122.820 -0.063 0.000 1.968 51 A HA 0.463 4.236 4.320 -0.913 0.000 0.217 51 A C 2.466 179.883 177.584 -0.280 0.000 1.169 51 A CA 1.754 53.713 52.037 -0.129 0.000 0.638 51 A CB -0.299 18.630 19.000 -0.118 0.000 0.812 51 A HN 0.720 nan 8.150 nan 0.000 0.446 52 A N -1.510 121.134 122.820 -0.293 0.000 2.307 52 A HA 0.538 4.310 4.320 -0.913 0.000 0.218 52 A C 1.315 178.844 177.584 -0.092 0.000 1.228 52 A CA 0.942 52.756 52.037 -0.373 0.000 0.857 52 A CB -0.969 17.875 19.000 -0.261 0.000 0.897 52 A HN 1.900 nan 8.150 nan 0.000 0.495 53 A N -1.021 121.759 122.820 -0.067 0.000 2.704 53 A HA -0.169 3.603 4.320 -0.913 0.000 0.299 53 A C 0.606 178.183 177.584 -0.012 0.000 1.507 53 A CA 1.281 53.306 52.037 -0.020 0.000 0.776 53 A CB -2.246 16.757 19.000 0.005 0.000 1.027 53 A HN 0.682 nan 8.150 nan 0.000 0.475 54 L N -1.100 120.107 121.223 -0.026 0.000 2.872 54 L HA 0.469 4.261 4.340 -0.913 0.000 0.245 54 L C 1.733 178.570 176.870 -0.055 0.000 1.211 54 L CA 0.409 55.227 54.840 -0.036 0.000 1.013 54 L CB -0.334 41.702 42.059 -0.038 0.000 1.326 54 L HN 1.300 nan 8.230 nan 0.000 0.525 55 G N 1.660 110.436 108.800 -0.039 0.000 2.559 55 G HA2 -0.335 3.078 3.960 -0.913 0.000 0.282 55 G HA3 -0.335 3.078 3.960 -0.913 0.000 0.282 55 G C -0.400 174.477 174.900 -0.038 0.000 1.177 55 G CA 0.365 45.441 45.100 -0.041 0.000 0.960 55 G HN 0.537 nan 8.290 nan 0.000 0.540 56 D N -1.639 118.724 120.400 -0.061 0.000 2.752 56 D HA 0.611 4.703 4.640 -0.913 0.000 0.313 56 D C 1.183 177.428 176.300 -0.092 0.000 1.225 56 D CA -0.129 53.842 54.000 -0.049 0.000 0.976 56 D CB 0.568 41.353 40.800 -0.026 0.000 1.443 56 D HN 0.830 nan 8.370 nan 0.000 0.515 57 I N 0.057 120.605 120.570 -0.037 0.000 2.286 57 I HA -0.044 3.578 4.170 -0.913 0.000 0.248 57 I C 1.902 177.991 176.117 -0.048 0.000 1.115 57 I CA 1.943 63.251 61.300 0.013 0.000 1.392 57 I CB -0.283 37.786 38.000 0.116 0.000 1.065 57 I HN 0.603 nan 8.210 nan 0.000 0.418 58 G N 0.180 108.934 108.800 -0.076 0.000 2.471 58 G HA2 -0.250 3.162 3.960 -0.913 0.000 0.219 58 G HA3 -0.250 3.162 3.960 -0.913 0.000 0.219 58 G C 1.712 176.543 174.900 -0.115 0.000 1.125 58 G CA 0.608 45.656 45.100 -0.088 0.000 0.775 58 G HN 0.357 nan 8.290 nan 0.000 0.548 59 K N -0.210 120.097 120.400 -0.156 0.000 2.076 59 K HA 0.207 3.980 4.320 -0.913 0.000 0.204 59 K C 2.376 178.816 176.600 -0.268 0.000 1.051 59 K CA 0.256 56.445 56.287 -0.164 0.000 0.949 59 K CB -0.168 32.252 32.500 -0.133 0.000 0.726 59 K HN 0.265 nan 8.250 nan 0.000 0.443 60 L N 0.073 120.989 121.223 -0.512 0.000 2.056 60 L HA -0.056 3.736 4.340 -0.913 0.000 0.207 60 L C 0.295 176.582 176.870 -0.972 0.000 1.078 60 L CA 0.958 55.258 54.840 -0.900 0.000 0.749 60 L CB 0.021 41.146 42.059 -1.557 0.000 0.901 60 L HN 0.091 nan 8.230 nan 0.000 0.433 61 F N -0.442 119.351 119.950 -0.261 0.000 2.453 61 F HA 0.403 4.942 4.527 0.020 0.000 0.358 61 F C -2.278 173.488 175.800 -0.057 0.000 1.129 61 F CA -2.390 55.465 58.000 -0.242 0.000 1.200 61 F CB -0.063 38.683 39.000 -0.423 0.000 1.431 61 F HN -0.184 nan 8.300 nan 0.000 0.503 62 P HA 0.140 nan 4.420 nan 0.000 0.274 62 P C 0.237 177.588 177.300 0.084 0.000 1.260 62 P CA -0.174 62.964 63.100 0.062 0.000 0.793 62 P CB 1.099 32.829 31.700 0.050 0.000 1.048 63 D N -0.807 119.614 120.400 0.034 0.000 2.117 63 D HA -0.115 3.977 4.640 -0.913 0.000 0.197 63 D C 1.701 178.032 176.300 0.050 0.000 0.987 63 D CA 1.692 55.711 54.000 0.031 0.000 0.829 63 D CB -0.908 39.895 40.800 0.005 0.000 0.961 63 D HN 0.352 nan 8.370 nan 0.000 0.460 64 T N 0.465 115.047 114.554 0.047 0.000 2.674 64 T HA -0.142 3.660 4.350 -0.913 0.000 0.265 64 T C 0.701 175.436 174.700 0.057 0.000 1.039 64 T CA 0.798 62.924 62.100 0.043 0.000 1.150 64 T CB -0.401 68.486 68.868 0.032 0.000 0.864 64 T HN 0.054 nan 8.240 nan 0.000 0.427 65 D N 2.610 123.065 120.400 0.092 0.000 2.426 65 D HA 0.009 4.102 4.640 -0.913 0.000 0.261 65 D C -1.339 175.011 176.300 0.083 0.000 1.245 65 D CA -1.612 52.450 54.000 0.105 0.000 0.917 65 D CB 1.202 42.131 40.800 0.216 0.000 1.123 65 D HN 0.176 nan 8.370 nan 0.000 0.508 66 P HA 0.000 nan 4.420 nan 0.000 0.236 66 P C 0.979 178.236 177.300 -0.072 0.000 1.177 66 P CA 0.236 63.331 63.100 -0.008 0.000 0.773 66 P CB 0.282 31.970 31.700 -0.019 0.000 0.878 67 A N 0.191 122.897 122.820 -0.190 0.000 1.908 67 A HA -0.153 3.620 4.320 -0.913 0.000 0.218 67 A C 1.656 178.959 177.584 -0.470 0.000 1.181 67 A CA 1.425 53.201 52.037 -0.435 0.000 0.627 67 A CB -1.651 16.891 19.000 -0.764 0.000 0.818 67 A HN 0.212 nan 8.150 nan 0.000 0.445 68 F N -0.516 119.460 119.950 0.043 0.000 2.727 68 F HA 0.239 4.241 4.527 -0.874 0.000 0.302 68 F C 0.894 176.682 175.800 -0.020 0.000 1.097 68 F CA -0.119 57.878 58.000 -0.005 0.000 1.330 68 F CB 0.203 39.206 39.000 0.005 0.000 1.084 68 F HN -0.031 nan 8.300 nan 0.000 0.578 69 K N 1.184 121.650 120.400 0.111 0.000 2.419 69 K HA 0.284 4.056 4.320 -0.913 0.000 0.282 69 K C 1.123 177.748 176.600 0.042 0.000 1.056 69 K CA 1.014 57.346 56.287 0.075 0.000 1.035 69 K CB 0.065 32.594 32.500 0.048 0.000 0.921 69 K HN 0.439 nan 8.250 nan 0.000 0.472 70 G N 2.156 110.981 108.800 0.042 0.000 2.194 70 G HA2 -0.258 3.154 3.960 -0.913 0.000 0.236 70 G HA3 -0.258 3.154 3.960 -0.913 0.000 0.236 70 G C 0.046 174.952 174.900 0.008 0.000 0.987 70 G CA -0.023 45.089 45.100 0.019 0.000 0.635 70 G HN 0.891 nan 8.290 nan 0.000 0.520 71 A N 0.832 123.662 122.820 0.017 0.000 2.401 71 A HA 0.582 4.354 4.320 -0.913 0.000 0.259 71 A C 0.550 178.121 177.584 -0.021 0.000 1.103 71 A CA 0.590 52.624 52.037 -0.005 0.000 0.789 71 A CB 0.162 19.163 19.000 0.002 0.000 1.035 71 A HN 0.977 nan 8.150 nan 0.000 0.491 72 D N 1.426 121.804 120.400 -0.038 0.000 2.377 72 D HA 0.245 4.337 4.640 -0.913 0.000 0.245 72 D C 0.868 177.140 176.300 -0.047 0.000 1.196 72 D CA 0.180 54.151 54.000 -0.048 0.000 0.962 72 D CB 0.475 41.231 40.800 -0.074 0.000 1.127 72 D HN 0.177 nan 8.370 nan 0.000 0.471 73 S N -0.582 115.094 115.700 -0.039 0.000 2.423 73 S HA -0.101 3.822 4.470 -0.913 0.000 0.231 73 S C 1.754 176.326 174.600 -0.046 0.000 1.014 73 S CA 0.551 58.743 58.200 -0.014 0.000 0.965 73 S CB -0.255 62.874 63.200 -0.118 0.000 0.785 73 S HN 0.405 nan 8.310 nan 0.000 0.495 74 R N 1.089 121.542 120.500 -0.079 0.000 2.092 74 R HA -0.018 3.775 4.340 -0.913 0.000 0.231 74 R C 2.184 178.458 176.300 -0.044 0.000 1.119 74 R CA 1.123 57.179 56.100 -0.073 0.000 0.970 74 R CB -0.189 30.037 30.300 -0.125 0.000 0.864 74 R HN 0.506 nan 8.270 nan 0.000 0.440 75 E N 0.675 120.842 120.200 -0.055 0.000 2.106 75 E HA -0.140 3.662 4.350 -0.913 0.000 0.192 75 E C 2.000 178.556 176.600 -0.074 0.000 0.984 75 E CA 0.889 57.265 56.400 -0.040 0.000 0.806 75 E CB -0.013 29.663 29.700 -0.040 0.000 0.750 75 E HN 0.267 nan 8.360 nan 0.000 0.458 76 L N 0.468 121.599 121.223 -0.154 0.000 2.093 76 L HA -0.165 3.628 4.340 -0.913 0.000 0.208 76 L C 2.464 179.309 176.870 -0.041 0.000 1.085 76 L CA 0.367 55.011 54.840 -0.325 0.000 0.755 76 L CB -0.273 41.571 42.059 -0.358 0.000 0.904 76 L HN 0.181 nan 8.230 nan 0.000 0.435 77 L N -0.141 121.101 121.223 0.031 0.000 2.027 77 L HA -0.141 3.651 4.340 -0.913 0.000 0.206 77 L C 2.728 179.698 176.870 0.166 0.000 1.074 77 L CA 1.647 56.547 54.840 0.100 0.000 0.745 77 L CB -0.439 41.643 42.059 0.040 0.000 0.898 77 L HN 0.054 nan 8.230 nan 0.000 0.433 78 R N -0.641 119.937 120.500 0.129 0.000 2.096 78 R HA -0.196 3.597 4.340 -0.913 0.000 0.235 78 R C 2.181 178.616 176.300 0.225 0.000 1.127 78 R CA 1.410 57.627 56.100 0.195 0.000 0.968 78 R CB -0.253 30.122 30.300 0.124 0.000 0.861 78 R HN 0.438 nan 8.270 nan 0.000 0.440 79 E N 0.920 121.227 120.200 0.179 0.000 2.046 79 E HA -0.096 3.706 4.350 -0.913 0.000 0.190 79 E C 1.824 178.580 176.600 0.260 0.000 0.982 79 E CA 1.522 58.050 56.400 0.214 0.000 0.800 79 E CB -0.177 29.654 29.700 0.218 0.000 0.756 79 E HN 0.257 nan 8.360 nan 0.000 0.449 80 A N 1.266 124.284 122.820 0.330 0.000 1.883 80 A HA -0.205 3.567 4.320 -0.913 0.000 0.217 80 A C 2.294 180.028 177.584 0.250 0.000 1.186 80 A CA 1.563 53.767 52.037 0.277 0.000 0.624 80 A CB -1.530 17.649 19.000 0.298 0.000 0.822 80 A HN 0.720 nan 8.150 nan 0.000 0.444 81 W N 0.569 121.918 121.300 0.082 0.000 2.363 81 W HA -0.179 3.923 4.660 -0.930 0.000 0.296 81 W C 2.357 178.915 176.519 0.066 0.000 1.212 81 W CA 1.628 59.010 57.345 0.062 0.000 1.260 81 W CB -0.164 29.326 29.460 0.051 0.000 1.131 81 W HN 0.399 nan 8.180 nan 0.000 0.530 82 R N 0.502 121.021 120.500 0.033 0.000 2.075 82 R HA -0.164 3.628 4.340 -0.913 0.000 0.232 82 R C 2.409 178.653 176.300 -0.093 0.000 1.126 82 R CA 1.300 57.354 56.100 -0.077 0.000 0.963 82 R CB -0.317 30.008 30.300 0.041 0.000 0.858 82 R HN 0.029 nan 8.270 nan 0.000 0.435 83 R N 0.431 120.922 120.500 -0.015 0.000 2.081 83 R HA -0.123 3.669 4.340 -0.913 0.000 0.235 83 R C 2.310 178.582 176.300 -0.046 0.000 1.131 83 R CA 1.282 57.371 56.100 -0.019 0.000 0.960 83 R CB -0.678 29.620 30.300 -0.002 0.000 0.856 83 R HN 0.352 nan 8.270 nan 0.000 0.436 84 I N 1.265 121.794 120.570 -0.068 0.000 2.202 84 I HA -0.270 3.352 4.170 -0.913 0.000 0.242 84 I C 2.542 178.574 176.117 -0.142 0.000 1.091 84 I CA 1.383 62.649 61.300 -0.057 0.000 1.368 84 I CB -0.295 37.680 38.000 -0.041 0.000 1.058 84 I HN 0.173 nan 8.210 nan 0.000 0.410 85 Q N 0.399 119.944 119.800 -0.425 0.000 2.167 85 Q HA -0.106 3.686 4.340 -0.913 0.000 0.202 85 Q C 2.338 178.207 176.000 -0.218 0.000 0.970 85 Q CA 1.325 56.877 55.803 -0.418 0.000 0.855 85 Q CB -0.196 28.179 28.738 -0.605 0.000 0.911 85 Q HN 0.570 nan 8.270 nan 0.000 0.438 86 A N 0.950 123.675 122.820 -0.159 0.000 2.172 86 A HA -0.139 3.633 4.320 -0.913 0.000 0.216 86 A C 1.814 179.344 177.584 -0.090 0.000 1.154 86 A CA 0.985 52.962 52.037 -0.100 0.000 0.701 86 A CB -0.116 18.846 19.000 -0.064 0.000 0.789 86 A HN 0.100 nan 8.150 nan 0.000 0.465 87 K N -1.589 118.760 120.400 -0.084 0.000 2.374 87 K HA 0.247 4.019 4.320 -0.913 0.000 0.196 87 K C 0.920 177.331 176.600 -0.314 0.000 1.023 87 K CA 0.615 56.839 56.287 -0.104 0.000 1.103 87 K CB 0.018 32.557 32.500 0.066 0.000 0.848 87 K HN 0.579 nan 8.250 nan 0.000 0.528 88 G N 0.288 108.915 108.800 -0.287 0.000 2.179 88 G HA2 -0.240 3.172 3.960 -0.913 0.000 0.220 88 G HA3 -0.240 3.172 3.960 -0.913 0.000 0.220 88 G C -0.435 174.250 174.900 -0.359 0.000 0.990 88 G CA -0.322 44.577 45.100 -0.334 0.000 0.646 88 G HN 0.232 nan 8.290 nan 0.000 0.517 89 Y N 1.781 122.010 120.300 -0.118 0.000 2.299 89 Y HA 0.559 4.561 4.550 -0.914 0.000 0.326 89 Y C 1.260 177.089 175.900 -0.118 0.000 1.164 89 Y CA 0.338 58.384 58.100 -0.089 0.000 1.234 89 Y CB 1.502 39.923 38.460 -0.065 0.000 1.219 89 Y HN 0.262 nan 8.280 nan 0.000 0.497 90 T N 0.096 114.762 114.554 0.186 0.000 2.926 90 T HA 0.560 4.362 4.350 -0.913 0.000 0.289 90 T C -1.131 173.787 174.700 0.364 0.000 1.054 90 T CA -1.035 61.199 62.100 0.223 0.000 1.015 90 T CB 1.557 70.513 68.868 0.146 0.000 1.167 90 T HN 0.401 nan 8.240 nan 0.000 0.526 91 L N 1.481 122.962 121.223 0.430 0.000 2.305 91 L HA 0.631 4.424 4.340 -0.913 0.000 0.281 91 L C 1.089 178.040 176.870 0.135 0.000 1.085 91 L CA 0.396 55.403 54.840 0.278 0.000 0.813 91 L CB 0.758 42.879 42.059 0.103 0.000 1.157 91 L HN 0.983 nan 8.230 nan 0.000 0.436 92 G N 3.926 112.787 108.800 0.102 0.000 2.557 92 G HA2 0.061 3.473 3.960 -0.913 0.000 0.213 92 G HA3 0.061 3.473 3.960 -0.913 0.000 0.213 92 G C 0.081 175.004 174.900 0.038 0.000 1.221 92 G CA 0.590 45.730 45.100 0.068 0.000 0.832 92 G HN 0.746 nan 8.290 nan 0.000 0.556 93 N N -1.418 117.296 118.700 0.023 0.000 3.127 93 N HA 0.353 4.546 4.740 -0.913 0.000 0.239 93 N C -1.377 174.126 175.510 -0.013 0.000 1.407 93 N CA -0.088 52.962 53.050 -0.000 0.000 0.891 93 N CB 1.890 40.384 38.487 0.011 0.000 1.447 93 N HN 0.700 nan 8.380 nan 0.000 0.507 94 V N -2.345 117.551 119.914 -0.031 0.000 2.823 94 V HA 0.773 4.345 4.120 -0.913 0.000 0.312 94 V C -1.279 174.801 176.094 -0.022 0.000 1.072 94 V CA -0.610 61.669 62.300 -0.034 0.000 0.937 94 V CB 1.742 33.525 31.823 -0.066 0.000 1.013 94 V HN 0.840 nan 8.190 nan 0.000 0.430 95 D N 1.812 122.203 120.400 -0.014 0.000 2.696 95 D HA 0.647 4.740 4.640 -0.913 0.000 0.251 95 D C -1.255 175.039 176.300 -0.010 0.000 1.188 95 D CA -0.162 53.834 54.000 -0.007 0.000 0.876 95 D CB 2.162 42.965 40.800 0.006 0.000 1.334 95 D HN 0.607 nan 8.370 nan 0.000 0.540 96 V N 3.230 123.136 119.914 -0.013 0.000 2.448 96 V HA 0.510 4.083 4.120 -0.913 0.000 0.295 96 V C 0.042 176.132 176.094 -0.006 0.000 1.025 96 V CA -0.586 61.704 62.300 -0.016 0.000 0.859 96 V CB 1.911 33.718 31.823 -0.026 0.000 0.988 96 V HN 0.634 nan 8.190 nan 0.000 0.431 97 T N 6.246 120.801 114.554 0.003 0.000 2.874 97 T HA 0.546 4.349 4.350 -0.913 0.000 0.321 97 T C -0.072 174.632 174.700 0.007 0.000 1.075 97 T CA -0.115 61.993 62.100 0.012 0.000 0.966 97 T CB 0.274 69.162 68.868 0.033 0.000 1.001 97 T HN 0.389 nan 8.240 nan 0.000 0.476 98 I N 3.991 124.559 120.570 -0.005 0.000 2.452 98 I HA 0.270 3.892 4.170 -0.913 0.000 0.287 98 I C 0.171 176.282 176.117 -0.010 0.000 1.079 98 I CA -0.254 61.037 61.300 -0.016 0.000 1.387 98 I CB 0.487 38.474 38.000 -0.020 0.000 1.404 98 I HN 0.493 nan 8.210 nan 0.000 0.522 99 I N 7.096 127.657 120.570 -0.015 0.000 2.307 99 I HA 0.576 4.198 4.170 -0.913 0.000 0.287 99 I C 0.118 176.209 176.117 -0.043 0.000 1.054 99 I CA -0.055 61.232 61.300 -0.021 0.000 1.218 99 I CB 0.648 38.643 38.000 -0.007 0.000 1.398 99 I HN 0.650 nan 8.210 nan 0.000 0.475 100 A N 4.443 127.246 122.820 -0.028 0.000 2.517 100 A HA 0.479 4.251 4.320 -0.913 0.000 0.297 100 A C 0.044 177.634 177.584 0.009 0.000 1.050 100 A CA -0.502 51.531 52.037 -0.008 0.000 0.694 100 A CB 2.031 21.027 19.000 -0.007 0.000 1.277 100 A HN 0.533 nan 8.150 nan 0.000 0.400 101 Q N 1.054 120.876 119.800 0.038 0.000 2.062 101 Q HA 0.405 4.197 4.340 -0.913 0.000 0.196 101 Q C 0.594 176.626 176.000 0.054 0.000 0.967 101 Q CA 2.170 58.000 55.803 0.046 0.000 0.832 101 Q CB 0.114 28.891 28.738 0.065 0.000 0.899 101 Q HN 1.327 nan 8.270 nan 0.000 0.442 102 A N -0.247 122.611 122.820 0.063 0.000 2.566 102 A HA 0.742 4.515 4.320 -0.913 0.000 0.292 102 A C -2.707 174.731 177.584 -0.243 0.000 1.112 102 A CA -1.483 50.558 52.037 0.006 0.000 0.707 102 A CB 1.349 20.442 19.000 0.155 0.000 1.302 102 A HN 0.132 nan 8.150 nan 0.000 0.409 103 P HA 0.412 nan 4.420 nan 0.000 0.289 103 P C -1.017 176.285 177.300 0.003 0.000 1.300 103 P CA -0.713 62.340 63.100 -0.079 0.000 0.828 103 P CB 0.769 32.447 31.700 -0.036 0.000 1.235 104 K N 0.654 121.093 120.400 0.066 0.000 2.436 104 K HA 0.076 3.849 4.320 -0.913 0.000 0.282 104 K C 1.194 177.869 176.600 0.124 0.000 1.044 104 K CA 0.333 56.663 56.287 0.073 0.000 1.028 104 K CB -0.086 32.454 32.500 0.066 0.000 0.919 104 K HN 0.249 nan 8.250 nan 0.000 0.474 105 M N 4.216 123.870 119.600 0.089 0.000 2.510 105 M HA -0.012 3.921 4.480 -0.913 0.000 0.256 105 M C 1.294 177.657 176.300 0.105 0.000 1.132 105 M CA 0.480 55.853 55.300 0.122 0.000 1.105 105 M CB -0.622 32.009 32.600 0.052 0.000 1.375 105 M HN 0.674 nan 8.290 nan 0.000 0.477 106 L N 1.829 123.073 121.223 0.036 0.000 2.093 106 L HA -0.012 3.780 4.340 -0.913 0.000 0.208 106 L C -0.799 176.031 176.870 -0.067 0.000 1.085 106 L CA 1.964 56.797 54.840 -0.012 0.000 0.755 106 L CB -1.539 40.509 42.059 -0.017 0.000 0.904 106 L HN 0.093 nan 8.230 nan 0.000 0.435 107 P HA -0.101 nan 4.420 nan 0.000 0.223 107 P C 0.799 177.873 177.300 -0.376 0.000 1.151 107 P CA 1.433 64.352 63.100 -0.303 0.000 0.787 107 P CB -0.095 31.334 31.700 -0.453 0.000 0.788 108 H N -2.149 116.908 119.070 -0.021 0.000 2.648 108 H HA 0.257 4.267 4.556 -0.911 0.000 0.265 108 H C 1.939 177.242 175.328 -0.042 0.000 0.961 108 H CA 0.084 56.117 56.048 -0.026 0.000 1.185 108 H CB 0.082 29.840 29.762 -0.006 0.000 1.449 108 H HN 0.166 nan 8.280 nan 0.000 0.523 109 I N 1.625 122.221 120.570 0.043 0.000 2.226 109 I HA -0.153 3.469 4.170 -0.913 0.000 0.245 109 I C -0.574 175.520 176.117 -0.038 0.000 1.100 109 I CA 0.947 62.249 61.300 0.005 0.000 1.374 109 I CB -0.960 37.038 38.000 -0.003 0.000 1.057 109 I HN 0.135 nan 8.210 nan 0.000 0.413 110 P HA -0.223 nan 4.420 nan 0.000 0.216 110 P C 1.487 178.704 177.300 -0.138 0.000 1.153 110 P CA 1.345 64.394 63.100 -0.084 0.000 0.858 110 P CB 0.028 31.679 31.700 -0.083 0.000 0.789 111 Q N -0.967 118.736 119.800 -0.163 0.000 2.123 111 Q HA -0.055 3.737 4.340 -0.913 0.000 0.199 111 Q C 2.080 177.828 176.000 -0.421 0.000 0.966 111 Q CA 1.524 57.125 55.803 -0.337 0.000 0.845 111 Q CB -0.853 27.726 28.738 -0.265 0.000 0.907 111 Q HN 0.157 nan 8.270 nan 0.000 0.439 112 M N -0.542 118.972 119.600 -0.144 0.000 2.065 112 M HA -0.211 3.721 4.480 -0.913 0.000 0.259 112 M C 2.158 178.429 176.300 -0.049 0.000 1.069 112 M CA 1.844 57.130 55.300 -0.022 0.000 1.110 112 M CB -0.271 32.340 32.600 0.018 0.000 1.328 112 M HN 0.130 nan 8.290 nan 0.000 0.405 113 R N -0.304 120.149 120.500 -0.078 0.000 2.105 113 R HA -0.122 3.670 4.340 -0.913 0.000 0.239 113 R C 2.131 178.383 176.300 -0.081 0.000 1.135 113 R CA 1.332 57.392 56.100 -0.066 0.000 0.967 113 R CB -0.658 29.606 30.300 -0.060 0.000 0.861 113 R HN 0.262 nan 8.270 nan 0.000 0.442 114 V N 0.555 120.372 119.914 -0.162 0.000 2.261 114 V HA -0.243 3.330 4.120 -0.913 0.000 0.246 114 V C 2.023 178.081 176.094 -0.059 0.000 1.047 114 V CA 1.763 63.962 62.300 -0.168 0.000 1.015 114 V CB -0.550 31.093 31.823 -0.300 0.000 0.642 114 V HN 0.116 nan 8.190 nan 0.000 0.446 115 F N 0.039 119.973 119.950 -0.026 0.000 2.095 115 F HA -0.152 3.833 4.527 -0.904 0.000 0.298 115 F C 2.227 177.995 175.800 -0.054 0.000 1.104 115 F CA 1.183 59.162 58.000 -0.034 0.000 1.232 115 F CB -1.105 37.875 39.000 -0.034 0.000 0.987 115 F HN 0.083 nan 8.300 nan 0.000 0.475 116 I N -0.180 120.461 120.570 0.119 0.000 2.226 116 I HA -0.298 3.325 4.170 -0.913 0.000 0.245 116 I C 2.608 178.688 176.117 -0.062 0.000 1.100 116 I CA 1.293 62.592 61.300 -0.001 0.000 1.374 116 I CB -0.822 37.158 38.000 -0.033 0.000 1.057 116 I HN 0.082 nan 8.210 nan 0.000 0.413 117 A N 0.353 123.148 122.820 -0.042 0.000 1.933 117 A HA -0.225 3.548 4.320 -0.913 0.000 0.218 117 A C 2.209 179.768 177.584 -0.041 0.000 1.175 117 A CA 1.743 53.746 52.037 -0.057 0.000 0.628 117 A CB -0.533 18.452 19.000 -0.025 0.000 0.814 117 A HN 0.472 nan 8.150 nan 0.000 0.444 118 E N -0.313 119.893 120.200 0.010 0.000 2.072 118 E HA -0.147 3.655 4.350 -0.913 0.000 0.190 118 E C 1.352 177.962 176.600 0.016 0.000 0.982 118 E CA 1.051 57.472 56.400 0.035 0.000 0.803 118 E CB -0.178 29.575 29.700 0.089 0.000 0.755 118 E HN 0.509 nan 8.360 nan 0.000 0.453 119 D N 0.494 120.891 120.400 -0.006 0.000 2.219 119 D HA -0.094 3.998 4.640 -0.913 0.000 0.205 119 D C 1.646 177.865 176.300 -0.134 0.000 0.970 119 D CA 0.890 54.873 54.000 -0.028 0.000 0.851 119 D CB 0.089 40.868 40.800 -0.034 0.000 0.943 119 D HN 0.166 nan 8.370 nan 0.000 0.488 120 L N -0.899 120.141 121.223 -0.306 0.000 2.640 120 L HA 0.263 4.056 4.340 -0.913 0.000 0.230 120 L C 1.059 177.767 176.870 -0.269 0.000 1.123 120 L CA 0.076 54.468 54.840 -0.747 0.000 0.900 120 L CB 0.075 41.581 42.059 -0.921 0.000 1.146 120 L HN 0.021 nan 8.230 nan 0.000 0.484 121 G N 1.563 110.324 108.800 -0.064 0.000 2.314 121 G HA2 -0.285 3.127 3.960 -0.913 0.000 0.292 121 G HA3 -0.285 3.127 3.960 -0.913 0.000 0.292 121 G C 0.089 174.971 174.900 -0.031 0.000 1.059 121 G CA 0.324 45.443 45.100 0.032 0.000 0.982 121 G HN 0.509 nan 8.290 nan 0.000 0.505 122 C N -2.268 116.970 119.300 -0.104 0.000 3.161 122 C HA 0.899 4.811 4.460 -0.913 0.000 0.330 122 C C 0.591 175.502 174.990 -0.133 0.000 1.396 122 C CA -1.721 57.181 59.018 -0.193 0.000 1.536 122 C CB 0.813 28.445 27.740 -0.180 0.000 1.978 122 C HN 0.547 nan 8.230 nan 0.000 0.454 123 H N 0.715 119.781 119.070 -0.006 0.000 2.607 123 H HA 0.210 4.220 4.556 -0.911 0.000 0.367 123 H C 1.330 176.644 175.328 -0.024 0.000 1.181 123 H CA -0.488 55.554 56.048 -0.009 0.000 1.402 123 H CB 0.517 30.278 29.762 -0.002 0.000 1.474 123 H HN 0.498 nan 8.280 nan 0.000 0.596 124 M N 0.854 120.522 119.600 0.113 0.000 2.159 124 M HA -0.156 3.776 4.480 -0.913 0.000 0.263 124 M C 1.309 177.628 176.300 0.032 0.000 1.063 124 M CA 1.311 56.633 55.300 0.036 0.000 1.110 124 M CB -0.558 32.048 32.600 0.009 0.000 1.374 124 M HN 0.690 nan 8.290 nan 0.000 0.411 125 D N 0.558 120.991 120.400 0.055 0.000 2.350 125 D HA -0.134 3.959 4.640 -0.913 0.000 0.216 125 D C 0.968 177.294 176.300 0.042 0.000 0.968 125 D CA 0.863 54.885 54.000 0.038 0.000 0.894 125 D CB 0.069 40.887 40.800 0.031 0.000 0.909 125 D HN 0.212 nan 8.370 nan 0.000 0.520 126 D N -0.821 119.610 120.400 0.053 0.000 2.349 126 D HA 0.045 4.137 4.640 -0.913 0.000 0.215 126 D C -0.261 176.031 176.300 -0.012 0.000 1.016 126 D CA 0.194 54.207 54.000 0.022 0.000 0.870 126 D CB 0.797 41.603 40.800 0.010 0.000 0.917 126 D HN 0.037 nan 8.370 nan 0.000 0.524 127 V N 1.330 121.235 119.914 -0.014 0.000 2.409 127 V HA 0.326 3.898 4.120 -0.913 0.000 0.291 127 V C -0.328 175.753 176.094 -0.022 0.000 1.020 127 V CA -0.921 61.360 62.300 -0.032 0.000 0.848 127 V CB 1.751 33.547 31.823 -0.045 0.000 0.990 127 V HN -0.103 nan 8.190 nan 0.000 0.430 128 N N 3.255 121.942 118.700 -0.021 0.000 2.284 128 N HA 0.745 4.937 4.740 -0.913 0.000 0.300 128 N C -1.430 174.070 175.510 -0.018 0.000 1.047 128 N CA -0.310 52.730 53.050 -0.016 0.000 0.821 128 N CB 2.121 40.603 38.487 -0.009 0.000 1.337 128 N HN 0.392 nan 8.380 nan 0.000 0.482 129 V N 3.232 123.136 119.914 -0.016 0.000 2.638 129 V HA 0.565 4.137 4.120 -0.913 0.000 0.306 129 V C -0.501 175.588 176.094 -0.009 0.000 1.052 129 V CA -0.739 61.553 62.300 -0.014 0.000 0.885 129 V CB 1.653 33.467 31.823 -0.015 0.000 0.999 129 V HN 0.795 nan 8.190 nan 0.000 0.424 130 K N 3.228 123.625 120.400 -0.005 0.000 2.469 130 K HA 0.992 4.765 4.320 -0.913 0.000 0.268 130 K C -1.114 175.486 176.600 0.000 0.000 1.027 130 K CA -0.921 55.365 56.287 -0.002 0.000 0.893 130 K CB 2.858 35.358 32.500 -0.000 0.000 1.460 130 K HN 0.772 nan 8.250 nan 0.000 0.449 131 A N 0.261 123.083 122.820 0.002 0.000 2.454 131 A HA 0.721 4.494 4.320 -0.913 0.000 0.302 131 A C -1.233 176.353 177.584 0.002 0.000 1.079 131 A CA -0.658 51.380 52.037 0.002 0.000 0.731 131 A CB 2.169 21.172 19.000 0.005 0.000 1.299 131 A HN 0.692 nan 8.150 nan 0.000 0.413 132 T N 0.201 114.756 114.554 0.001 0.000 2.956 132 T HA 0.649 4.451 4.350 -0.913 0.000 0.312 132 T C -0.038 174.659 174.700 -0.006 0.000 1.151 132 T CA 0.291 62.391 62.100 -0.001 0.000 1.024 132 T CB 1.202 70.071 68.868 0.001 0.000 1.140 132 T HN 1.468 nan 8.240 nan 0.000 0.473 133 T N 0.324 114.875 114.554 -0.005 0.000 2.847 133 T HA 0.447 4.250 4.350 -0.913 0.000 0.279 133 T C 1.125 175.813 174.700 -0.019 0.000 0.984 133 T CA 0.027 62.121 62.100 -0.009 0.000 0.988 133 T CB 0.878 69.747 68.868 0.002 0.000 1.040 133 T HN 0.715 nan 8.240 nan 0.000 0.528 134 T N -1.634 112.901 114.554 -0.032 0.000 3.214 134 T HA 0.242 4.045 4.350 -0.913 0.000 0.264 134 T C -0.017 174.669 174.700 -0.023 0.000 1.012 134 T CA -0.616 61.461 62.100 -0.040 0.000 0.901 134 T CB -0.560 68.260 68.868 -0.080 0.000 1.070 134 T HN 0.765 nan 8.240 nan 0.000 0.561 135 E N 2.318 122.512 120.200 -0.010 0.000 2.252 135 E HA -0.211 3.591 4.350 -0.913 0.000 0.218 135 E C 0.134 176.735 176.600 0.002 0.000 1.253 135 E CA 0.552 56.951 56.400 -0.002 0.000 0.705 135 E CB -1.550 28.149 29.700 -0.002 0.000 1.172 135 E HN 0.661 nan 8.360 nan 0.000 0.369 136 K N -2.438 117.965 120.400 0.006 0.000 3.407 136 K HA -0.218 3.555 4.320 -0.913 0.000 0.312 136 K C 0.456 177.062 176.600 0.010 0.000 1.302 136 K CA 1.212 57.508 56.287 0.015 0.000 0.931 136 K CB -1.480 31.032 32.500 0.020 0.000 1.257 136 K HN 0.386 nan 8.250 nan 0.000 0.454 137 L N 0.584 121.803 121.223 -0.007 0.000 2.322 137 L HA 0.556 4.348 4.340 -0.913 0.000 0.279 137 L C 1.261 178.109 176.870 -0.037 0.000 1.036 137 L CA 0.415 55.249 54.840 -0.010 0.000 0.807 137 L CB 1.644 43.695 42.059 -0.012 0.000 1.226 137 L HN 0.385 nan 8.230 nan 0.000 0.433 138 G N 1.725 110.518 108.800 -0.012 0.000 2.741 138 G HA2 -0.333 3.080 3.960 -0.913 0.000 0.222 138 G HA3 -0.333 3.080 3.960 -0.913 0.000 0.222 138 G C 0.087 174.989 174.900 0.004 0.000 1.364 138 G CA 0.339 45.426 45.100 -0.021 0.000 0.866 138 G HN 0.823 nan 8.290 nan 0.000 0.555 139 F N -0.518 119.466 119.950 0.057 0.000 2.234 139 F HA 0.051 4.029 4.527 -0.914 0.000 0.299 139 F C 2.725 178.569 175.800 0.074 0.000 1.087 139 F CA 2.201 60.238 58.000 0.062 0.000 1.340 139 F CB -1.242 37.786 39.000 0.048 0.000 1.031 139 F HN 0.783 nan 8.300 nan 0.000 0.500 140 T N -1.848 112.421 114.554 -0.476 0.000 2.737 140 T HA 0.039 3.841 4.350 -0.913 0.000 0.265 140 T C 2.253 176.936 174.700 -0.027 0.000 1.038 140 T CA 0.982 62.952 62.100 -0.217 0.000 1.144 140 T CB -1.455 67.199 68.868 -0.357 0.000 0.866 140 T HN 0.390 nan 8.240 nan 0.000 0.434 141 G N 1.227 109.989 108.800 -0.063 0.000 2.422 141 G HA2 -0.120 3.293 3.960 -0.913 0.000 0.218 141 G HA3 -0.120 3.293 3.960 -0.913 0.000 0.218 141 G C 1.795 176.729 174.900 0.056 0.000 1.140 141 G CA 0.018 45.119 45.100 0.002 0.000 0.775 141 G HN 0.504 nan 8.290 nan 0.000 0.545 142 R N 0.010 120.559 120.500 0.083 0.000 2.313 142 R HA 0.190 3.983 4.340 -0.913 0.000 0.199 142 R C 1.589 177.988 176.300 0.165 0.000 0.958 142 R CA 0.396 56.564 56.100 0.113 0.000 1.047 142 R CB 0.068 30.441 30.300 0.122 0.000 0.955 142 R HN 0.335 nan 8.270 nan 0.000 0.481 143 G N 1.741 110.674 108.800 0.221 0.000 2.246 143 G HA2 -0.295 3.117 3.960 -0.913 0.000 0.273 143 G HA3 -0.295 3.117 3.960 -0.913 0.000 0.273 143 G C 0.358 175.569 174.900 0.518 0.000 1.055 143 G CA 0.490 45.803 45.100 0.354 0.000 0.851 143 G HN 0.465 nan 8.290 nan 0.000 0.500 144 E N -0.871 119.597 120.200 0.448 0.000 2.276 144 E HA 0.385 4.187 4.350 -0.913 0.000 0.193 144 E C 1.491 178.277 176.600 0.311 0.000 0.983 144 E CA 0.613 57.255 56.400 0.404 0.000 0.861 144 E CB 0.525 30.400 29.700 0.292 0.000 0.817 144 E HN 0.796 nan 8.360 nan 0.000 0.485 145 G N 0.330 109.237 108.800 0.180 0.000 2.550 145 G HA2 0.533 3.946 3.960 -0.913 0.000 0.293 145 G HA3 0.533 3.946 3.960 -0.913 0.000 0.293 145 G C -1.675 173.067 174.900 -0.264 0.000 1.402 145 G CA -0.892 44.017 45.100 -0.318 0.000 0.784 145 G HN -0.025 nan 8.290 nan 0.000 0.482 146 I N 1.021 121.390 120.570 -0.335 0.000 2.406 146 I HA 0.597 4.219 4.170 -0.913 0.000 0.290 146 I C 0.559 176.652 176.117 -0.039 0.000 0.999 146 I CA -0.781 60.425 61.300 -0.156 0.000 1.124 146 I CB 1.921 39.800 38.000 -0.202 0.000 1.289 146 I HN 0.686 nan 8.210 nan 0.000 0.441 147 A N 5.101 127.917 122.820 -0.007 0.000 2.282 147 A HA 0.729 4.502 4.320 -0.913 0.000 0.319 147 A C -0.887 176.631 177.584 -0.110 0.000 1.121 147 A CA -0.410 51.589 52.037 -0.063 0.000 0.836 147 A CB 1.424 20.468 19.000 0.074 0.000 1.146 147 A HN 0.820 nan 8.150 nan 0.000 0.494 148 C N 1.277 120.450 119.300 -0.212 0.000 2.642 148 C HA 0.593 4.506 4.460 -0.913 0.000 0.344 148 C C -0.857 174.101 174.990 -0.054 0.000 1.110 148 C CA -0.613 58.341 59.018 -0.106 0.000 1.298 148 C CB 0.627 28.302 27.740 -0.109 0.000 1.827 148 C HN 0.908 nan 8.230 nan 0.000 0.467 149 E N 2.440 122.674 120.200 0.058 0.000 2.248 149 E HA 0.744 4.546 4.350 -0.913 0.000 0.272 149 E C -0.341 176.245 176.600 -0.024 0.000 1.008 149 E CA -0.161 56.288 56.400 0.082 0.000 0.856 149 E CB 2.089 31.881 29.700 0.155 0.000 1.120 149 E HN 0.921 nan 8.360 nan 0.000 0.397 150 A N 1.204 123.956 122.820 -0.113 0.000 2.540 150 A HA 0.530 4.302 4.320 -0.913 0.000 0.297 150 A C -0.906 176.619 177.584 -0.098 0.000 1.056 150 A CA -0.728 51.257 52.037 -0.087 0.000 0.700 150 A CB 1.136 20.089 19.000 -0.078 0.000 1.280 150 A HN 0.312 nan 8.150 nan 0.000 0.398 151 V N -1.150 118.753 119.914 -0.018 0.000 2.769 151 V HA 1.021 4.593 4.120 -0.913 0.000 0.312 151 V C -0.005 176.094 176.094 0.008 0.000 1.061 151 V CA -0.350 61.963 62.300 0.022 0.000 0.931 151 V CB 1.268 33.131 31.823 0.067 0.000 1.010 151 V HN 2.226 nan 8.190 nan 0.000 0.433 152 A N 3.598 126.427 122.820 0.016 0.000 2.449 152 A HA 0.897 4.670 4.320 -0.913 0.000 0.302 152 A C -1.504 176.092 177.584 0.019 0.000 1.048 152 A CA -0.630 51.413 52.037 0.010 0.000 0.708 152 A CB 1.821 20.825 19.000 0.007 0.000 1.274 152 A HN 1.158 nan 8.150 nan 0.000 0.410 153 L N 2.491 123.728 121.223 0.024 0.000 2.316 153 L HA 0.598 4.391 4.340 -0.913 0.000 0.280 153 L C -0.753 176.151 176.870 0.056 0.000 1.006 153 L CA -0.096 54.764 54.840 0.033 0.000 0.836 153 L CB 0.920 43.000 42.059 0.035 0.000 1.221 153 L HN 0.703 nan 8.230 nan 0.000 0.418 154 L N 4.741 125.995 121.223 0.051 0.000 2.358 154 L HA 0.598 4.390 4.340 -0.913 0.000 0.268 154 L C -0.495 176.461 176.870 0.143 0.000 1.032 154 L CA -0.771 54.132 54.840 0.104 0.000 0.805 154 L CB 1.737 43.800 42.059 0.005 0.000 1.253 154 L HN 0.442 nan 8.230 nan 0.000 0.452 155 I N 1.057 121.753 120.570 0.210 0.000 2.569 155 I HA 0.466 4.088 4.170 -0.913 0.000 0.296 155 I C -0.462 175.788 176.117 0.223 0.000 1.028 155 I CA -0.524 60.885 61.300 0.182 0.000 1.082 155 I CB 2.131 40.206 38.000 0.124 0.000 1.264 155 I HN 0.462 nan 8.210 nan 0.000 0.429 156 K N 0.000 120.492 120.400 0.154 0.000 2.780 156 K HA 0.000 3.772 4.320 -0.913 0.000 0.191 156 K CA 0.000 56.310 56.287 0.038 0.000 0.838 156 K CB 0.000 32.492 32.500 -0.012 0.000 1.064 156 K HN 0.000 nan 8.250 nan 0.000 0.543