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 1uxl_1_H DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGCTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CITGRTLVVH EKADDLGKGG NEESTKTGNA GSRLACGVIG DATA SEQUENCE IAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.623 177.584 0.064 0.000 1.274 1 A CA 0.000 52.071 52.037 0.056 0.000 0.836 1 A CB 0.000 19.040 19.000 0.067 0.000 0.831 2 T N 2.744 117.339 114.554 0.069 0.000 2.856 2 T HA 0.532 4.882 4.350 -0.000 0.000 0.292 2 T C -0.036 174.724 174.700 0.100 0.000 0.980 2 T CA 0.077 62.218 62.100 0.068 0.000 1.091 2 T CB 0.570 69.471 68.868 0.054 0.000 0.936 2 T HN 0.566 nan 8.240 nan 0.000 0.503 3 K N 0.947 121.402 120.400 0.092 0.000 2.426 3 K HA 0.804 5.124 4.320 -0.000 0.000 0.251 3 K C -0.926 175.729 176.600 0.092 0.000 0.941 3 K CA -0.912 55.448 56.287 0.122 0.000 0.808 3 K CB 2.474 35.044 32.500 0.117 0.000 1.265 3 K HN 0.663 nan 8.250 nan 0.000 0.432 4 A N 0.997 123.897 122.820 0.134 0.000 2.569 4 A HA 0.847 5.167 4.320 -0.000 0.000 0.290 4 A C -1.707 175.995 177.584 0.197 0.000 1.136 4 A CA -0.726 51.369 52.037 0.097 0.000 0.710 4 A CB 2.040 21.014 19.000 -0.044 0.000 1.303 4 A HN 0.401 nan 8.150 nan 0.000 0.413 5 V N -0.900 119.102 119.914 0.146 0.000 3.120 5 V HA 0.695 4.815 4.120 -0.000 0.000 0.303 5 V C -1.516 174.655 176.094 0.128 0.000 1.238 5 V CA -0.227 62.150 62.300 0.129 0.000 1.008 5 V CB 1.850 33.680 31.823 0.011 0.000 1.064 5 V HN 1.810 nan 8.190 nan 0.000 0.434 6 C N 4.926 124.299 119.300 0.122 0.000 2.608 6 C HA 0.781 5.241 4.460 -0.000 0.000 0.325 6 C C -0.965 174.045 174.990 0.034 0.000 1.147 6 C CA -0.314 58.761 59.018 0.094 0.000 1.359 6 C CB 0.926 28.784 27.740 0.195 0.000 1.912 6 C HN 0.827 nan 8.230 nan 0.000 0.466 7 V N 7.335 127.255 119.914 0.011 0.000 2.350 7 V HA 0.383 4.503 4.120 -0.000 0.000 0.276 7 V C 0.051 176.143 176.094 -0.002 0.000 1.028 7 V CA -0.191 62.106 62.300 -0.004 0.000 0.860 7 V CB 1.223 33.040 31.823 -0.011 0.000 0.990 7 V HN 0.746 nan 8.190 nan 0.000 0.453 8 L N 6.367 127.589 121.223 -0.002 0.000 2.292 8 L HA 0.583 4.923 4.340 -0.000 0.000 0.284 8 L C 0.121 176.980 176.870 -0.018 0.000 1.065 8 L CA -0.151 54.686 54.840 -0.006 0.000 0.806 8 L CB 0.849 42.914 42.059 0.011 0.000 1.175 8 L HN 0.585 nan 8.230 nan 0.000 0.431 9 K N 1.729 122.114 120.400 -0.025 0.000 2.512 9 K HA 0.832 5.152 4.320 -0.000 0.000 0.263 9 K C -0.404 176.176 176.600 -0.034 0.000 0.966 9 K CA -0.830 55.440 56.287 -0.027 0.000 0.851 9 K CB 2.649 35.136 32.500 -0.023 0.000 1.395 9 K HN 0.688 nan 8.250 nan 0.000 0.440 10 G N -0.183 108.598 108.800 -0.032 0.000 2.815 10 G HA2 0.167 4.127 3.960 -0.000 0.000 0.305 10 G HA3 0.167 4.127 3.960 -0.000 0.000 0.305 10 G C -0.737 174.147 174.900 -0.026 0.000 1.277 10 G CA -0.397 44.683 45.100 -0.034 0.000 0.795 10 G HN 0.484 nan 8.290 nan 0.000 0.528 11 D N -0.362 120.024 120.400 -0.023 0.000 2.333 11 D HA 0.164 4.804 4.640 -0.000 0.000 0.208 11 D C 1.540 177.832 176.300 -0.014 0.000 0.984 11 D CA 1.019 55.010 54.000 -0.016 0.000 0.873 11 D CB 0.457 41.250 40.800 -0.012 0.000 0.935 11 D HN 0.430 nan 8.370 nan 0.000 0.521 12 G N 0.867 109.657 108.800 -0.016 0.000 2.782 12 G HA2 0.303 4.263 3.960 -0.000 0.000 0.201 12 G HA3 0.303 4.263 3.960 -0.000 0.000 0.201 12 G C -1.663 173.226 174.900 -0.019 0.000 1.374 12 G CA -0.481 44.610 45.100 -0.015 0.000 1.039 12 G HN -0.070 nan 8.290 nan 0.000 0.576 13 P HA 0.167 nan 4.420 nan 0.000 0.255 13 P C -0.002 177.278 177.300 -0.033 0.000 1.248 13 P CA -0.056 63.030 63.100 -0.023 0.000 0.807 13 P CB 0.373 32.061 31.700 -0.020 0.000 1.150 14 V N 2.760 122.648 119.914 -0.042 0.000 2.521 14 V HA 0.129 4.249 4.120 -0.000 0.000 0.286 14 V C 0.527 176.594 176.094 -0.046 0.000 1.034 14 V CA 0.414 62.680 62.300 -0.057 0.000 1.045 14 V CB 0.152 31.930 31.823 -0.076 0.000 0.974 14 V HN 0.339 nan 8.190 nan 0.000 0.480 15 Q N 4.018 123.791 119.800 -0.045 0.000 2.472 15 Q HA 0.830 5.170 4.340 -0.000 0.000 0.281 15 Q C -0.607 175.372 176.000 -0.034 0.000 0.997 15 Q CA -0.779 55.003 55.803 -0.034 0.000 0.828 15 Q CB 2.654 31.375 28.738 -0.028 0.000 1.443 15 Q HN 0.812 nan 8.270 nan 0.000 0.390 16 G N 0.731 109.514 108.800 -0.027 0.000 2.441 16 G HA2 0.535 4.495 3.960 -0.000 0.000 0.294 16 G HA3 0.535 4.495 3.960 -0.000 0.000 0.294 16 G C -1.826 173.055 174.900 -0.032 0.000 1.393 16 G CA -0.868 44.212 45.100 -0.033 0.000 0.796 16 G HN 0.572 nan 8.290 nan 0.000 0.494 17 I N 0.872 121.410 120.570 -0.054 0.000 2.466 17 I HA 0.442 4.612 4.170 -0.000 0.000 0.289 17 I C -0.813 175.221 176.117 -0.139 0.000 1.026 17 I CA -0.830 60.424 61.300 -0.077 0.000 1.078 17 I CB 1.952 39.902 38.000 -0.083 0.000 1.249 17 I HN 0.157 nan 8.210 nan 0.000 0.429 18 I N 5.720 126.200 120.570 -0.151 0.000 2.465 18 I HA 0.374 4.544 4.170 -0.000 0.000 0.291 18 I C -0.398 175.433 176.117 -0.476 0.000 1.014 18 I CA -0.620 60.497 61.300 -0.304 0.000 1.093 18 I CB 1.715 39.617 38.000 -0.162 0.000 1.267 18 I HN 0.542 nan 8.210 nan 0.000 0.431 19 N N 5.859 124.038 118.700 -0.869 0.000 2.456 19 N HA 0.590 5.330 4.740 -0.000 0.000 0.296 19 N C -1.228 173.661 175.510 -1.036 0.000 1.102 19 N CA -0.254 52.203 53.050 -0.988 0.000 0.924 19 N CB 2.148 39.594 38.487 -1.735 0.000 1.186 19 N HN 0.255 nan 8.380 nan 0.000 0.492 20 F N 0.066 119.839 119.950 -0.295 0.000 2.540 20 F HA 0.355 4.882 4.527 -0.000 0.000 0.317 20 F C 0.389 176.276 175.800 0.145 0.000 1.104 20 F CA -0.760 57.240 58.000 0.001 0.000 0.913 20 F CB 2.229 41.237 39.000 0.015 0.000 1.170 20 F HN 0.317 nan 8.300 nan 0.000 0.450 21 E N 2.570 123.055 120.200 0.475 0.000 2.290 21 E HA 0.298 4.647 4.350 -0.000 0.000 0.274 21 E C -1.781 174.972 176.600 0.256 0.000 0.889 21 E CA -0.712 55.908 56.400 0.366 0.000 0.760 21 E CB 2.076 32.033 29.700 0.428 0.000 1.206 21 E HN 0.728 nan 8.360 nan 0.000 0.419 22 Q N 4.669 124.577 119.800 0.179 0.000 2.337 22 Q HA 0.233 4.573 4.340 -0.000 0.000 0.264 22 Q C 0.126 176.180 176.000 0.090 0.000 1.007 22 Q CA -0.647 55.233 55.803 0.128 0.000 0.727 22 Q CB 1.018 29.825 28.738 0.114 0.000 1.256 22 Q HN 0.452 nan 8.270 nan 0.000 0.467 23 K N 1.285 121.729 120.400 0.073 0.000 2.057 23 K HA -0.013 4.307 4.320 -0.000 0.000 0.207 23 K C -0.015 176.609 176.600 0.040 0.000 1.049 23 K CA 1.259 57.576 56.287 0.051 0.000 0.931 23 K CB 0.392 32.913 32.500 0.036 0.000 0.714 23 K HN 0.563 nan 8.250 nan 0.000 0.440 24 E N -0.646 119.577 120.200 0.038 0.000 2.288 24 E HA 0.117 4.467 4.350 -0.000 0.000 0.268 24 E C 0.600 177.216 176.600 0.027 0.000 0.885 24 E CA -0.185 56.232 56.400 0.027 0.000 0.767 24 E CB 1.862 31.574 29.700 0.020 0.000 1.220 24 E HN -0.018 nan 8.360 nan 0.000 0.427 25 S N 1.188 116.898 115.700 0.018 0.000 2.442 25 S HA -0.169 4.301 4.470 -0.000 0.000 0.236 25 S C 0.933 175.533 174.600 -0.000 0.000 1.007 25 S CA 1.139 59.345 58.200 0.010 0.000 0.965 25 S CB -0.255 62.947 63.200 0.003 0.000 0.773 25 S HN 0.524 nan 8.310 nan 0.000 0.504 26 N N 1.600 120.300 118.700 0.001 0.000 2.279 26 N HA 0.319 5.059 4.740 -0.000 0.000 0.226 26 N C 0.236 175.750 175.510 0.006 0.000 1.126 26 N CA 0.161 53.207 53.050 -0.007 0.000 0.846 26 N CB 0.066 38.549 38.487 -0.007 0.000 1.050 26 N HN 0.451 nan 8.380 nan 0.000 0.502 27 G N -0.111 108.701 108.800 0.020 0.000 2.816 27 G HA2 0.624 4.584 3.960 -0.000 0.000 0.288 27 G HA3 0.624 4.584 3.960 -0.000 0.000 0.288 27 G C -3.150 171.781 174.900 0.052 0.000 1.334 27 G CA -1.575 43.544 45.100 0.032 0.000 0.978 27 G HN 0.009 nan 8.290 nan 0.000 0.493 28 P HA 0.329 nan 4.420 nan 0.000 0.272 28 P C -0.483 176.881 177.300 0.107 0.000 1.223 28 P CA -0.368 62.780 63.100 0.080 0.000 0.784 28 P CB 1.202 32.942 31.700 0.068 0.000 0.923 29 V N 3.280 123.280 119.914 0.144 0.000 2.394 29 V HA 0.228 4.348 4.120 -0.000 0.000 0.282 29 V C 0.528 176.753 176.094 0.218 0.000 1.031 29 V CA -0.526 61.894 62.300 0.201 0.000 0.881 29 V CB 0.865 32.839 31.823 0.252 0.000 0.982 29 V HN 0.414 nan 8.190 nan 0.000 0.451 30 K N 3.548 124.091 120.400 0.238 0.000 2.234 30 K HA 0.618 4.938 4.320 -0.000 0.000 0.282 30 K C -1.007 175.826 176.600 0.388 0.000 1.039 30 K CA -0.436 56.003 56.287 0.254 0.000 0.928 30 K CB 1.753 34.343 32.500 0.150 0.000 1.039 30 K HN 0.450 nan 8.250 nan 0.000 0.470 31 V N 4.010 124.104 119.914 0.300 0.000 2.483 31 V HA 0.505 4.625 4.120 -0.000 0.000 0.297 31 V C -1.029 175.192 176.094 0.211 0.000 1.027 31 V CA -0.813 61.533 62.300 0.076 0.000 0.855 31 V CB 0.422 32.264 31.823 0.032 0.000 0.995 31 V HN 0.952 nan 8.190 nan 0.000 0.424 32 W N 3.559 124.732 121.300 -0.211 0.000 3.137 32 W HA 0.928 5.588 4.660 -0.000 0.000 0.324 32 W C -0.195 176.242 176.519 -0.136 0.000 1.253 32 W CA -0.117 57.144 57.345 -0.139 0.000 1.183 32 W CB 1.286 30.693 29.460 -0.088 0.000 1.424 32 W HN 1.004 nan 8.180 nan 0.000 0.566 33 G N 0.388 109.146 108.800 -0.070 0.000 2.351 33 G HA2 0.429 4.388 3.960 -0.000 0.000 0.279 33 G HA3 0.429 4.388 3.960 -0.000 0.000 0.279 33 G C -1.761 173.100 174.900 -0.066 0.000 1.297 33 G CA -0.313 44.697 45.100 -0.150 0.000 0.886 33 G HN 1.033 nan 8.290 nan 0.000 0.493 34 S N -0.899 114.756 115.700 -0.074 0.000 2.538 34 S HA 0.793 5.263 4.470 -0.000 0.000 0.288 34 S C -0.843 173.717 174.600 -0.067 0.000 1.108 34 S CA -0.661 57.504 58.200 -0.058 0.000 0.971 34 S CB 0.921 64.102 63.200 -0.032 0.000 1.041 34 S HN 0.663 nan 8.310 nan 0.000 0.483 35 I N 4.682 125.206 120.570 -0.077 0.000 2.465 35 I HA 0.469 4.639 4.170 -0.000 0.000 0.291 35 I C -0.159 175.914 176.117 -0.073 0.000 1.014 35 I CA -0.763 60.493 61.300 -0.073 0.000 1.093 35 I CB 2.031 39.978 38.000 -0.089 0.000 1.267 35 I HN 0.618 nan 8.210 nan 0.000 0.431 36 K N 3.216 123.579 120.400 -0.061 0.000 2.280 36 K HA 0.829 5.149 4.320 -0.000 0.000 0.234 36 K C 0.604 177.167 176.600 -0.063 0.000 1.028 36 K CA -0.442 55.813 56.287 -0.054 0.000 0.882 36 K CB 1.740 34.218 32.500 -0.037 0.000 1.194 36 K HN 0.721 nan 8.250 nan 0.000 0.458 37 G N 0.135 108.904 108.800 -0.052 0.000 2.136 37 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.242 37 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.242 37 G C -0.337 174.520 174.900 -0.071 0.000 0.989 37 G CA 0.243 45.313 45.100 -0.050 0.000 0.682 37 G HN 0.355 nan 8.290 nan 0.000 0.522 38 L N 1.263 122.428 121.223 -0.097 0.000 2.344 38 L HA 0.613 4.953 4.340 -0.000 0.000 0.272 38 L C 1.410 178.269 176.870 -0.018 0.000 1.035 38 L CA -0.468 54.277 54.840 -0.158 0.000 0.807 38 L CB 1.480 43.350 42.059 -0.314 0.000 1.237 38 L HN 0.330 nan 8.230 nan 0.000 0.442 39 T N -1.631 112.972 114.554 0.082 0.000 2.918 39 T HA 0.101 4.451 4.350 -0.000 0.000 0.302 39 T C 0.024 174.856 174.700 0.220 0.000 1.045 39 T CA -0.729 61.463 62.100 0.153 0.000 1.114 39 T CB 0.996 69.963 68.868 0.165 0.000 0.965 39 T HN 0.631 nan 8.240 nan 0.000 0.540 40 E N 0.905 121.172 120.200 0.112 0.000 2.452 40 E HA 0.410 4.760 4.350 -0.000 0.000 0.261 40 E C 0.759 177.402 176.600 0.072 0.000 0.987 40 E CA 0.725 57.177 56.400 0.085 0.000 0.926 40 E CB -0.419 29.306 29.700 0.042 0.000 0.934 40 E HN 1.133 nan 8.360 nan 0.000 0.452 41 G N 2.391 111.224 108.800 0.054 0.000 2.362 41 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.517 41 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.517 41 G C -1.015 173.843 174.900 -0.070 0.000 1.256 41 G CA -0.600 44.486 45.100 -0.024 0.000 1.027 41 G HN 0.553 nan 8.290 nan 0.000 0.491 42 L N 1.319 122.445 121.223 -0.161 0.000 2.371 42 L HA 0.551 4.891 4.340 -0.000 0.000 0.272 42 L C 0.133 176.766 176.870 -0.395 0.000 1.124 42 L CA -0.588 54.160 54.840 -0.152 0.000 0.816 42 L CB 0.963 42.972 42.059 -0.083 0.000 1.129 42 L HN 0.546 nan 8.230 nan 0.000 0.448 43 H N 1.697 120.785 119.070 0.029 0.000 2.782 43 H HA 0.215 4.771 4.556 -0.000 0.000 0.347 43 H C 0.003 175.382 175.328 0.085 0.000 1.038 43 H CA -0.665 55.421 56.048 0.064 0.000 1.255 43 H CB 1.958 31.750 29.762 0.051 0.000 1.623 43 H HN 0.763 nan 8.280 nan 0.000 0.525 44 G N 1.684 110.603 108.800 0.198 0.000 2.484 44 G HA2 0.165 4.125 3.960 -0.000 0.000 0.235 44 G HA3 0.165 4.125 3.960 -0.000 0.000 0.235 44 G C -0.932 174.005 174.900 0.062 0.000 1.282 44 G CA 0.173 45.316 45.100 0.072 0.000 0.857 44 G HN 0.393 nan 8.290 nan 0.000 0.571 45 F N 2.269 121.967 119.950 -0.421 0.000 2.671 45 F HA 0.495 5.022 4.527 -0.000 0.000 0.332 45 F C -0.434 175.203 175.800 -0.272 0.000 1.189 45 F CA -0.905 56.953 58.000 -0.236 0.000 0.988 45 F CB 1.167 40.140 39.000 -0.046 0.000 1.258 45 F HN 0.641 nan 8.300 nan 0.000 0.471 46 H N 2.759 121.793 119.070 -0.061 0.000 2.980 46 H HA 0.661 5.217 4.556 -0.000 0.000 0.367 46 H C -1.288 173.980 175.328 -0.101 0.000 1.206 46 H CA -1.447 54.523 56.048 -0.131 0.000 1.126 46 H CB 2.147 31.738 29.762 -0.286 0.000 1.838 46 H HN 0.224 nan 8.280 nan 0.000 0.552 47 V N 2.757 122.704 119.914 0.054 0.000 2.406 47 V HA 0.105 4.225 4.120 -0.000 0.000 0.272 47 V C 0.219 176.371 176.094 0.096 0.000 1.043 47 V CA -0.372 61.966 62.300 0.064 0.000 0.915 47 V CB 0.159 32.005 31.823 0.039 0.000 0.988 47 V HN 0.707 nan 8.190 nan 0.000 0.466 48 H N 2.702 121.766 119.070 -0.011 0.000 2.488 48 H HA 0.222 4.778 4.556 -0.000 0.000 0.347 48 H C 0.863 176.117 175.328 -0.124 0.000 1.174 48 H CA -0.401 55.647 56.048 0.001 0.000 1.307 48 H CB 2.201 31.991 29.762 0.046 0.000 1.517 48 H HN 0.739 nan 8.280 nan 0.000 0.554 49 E N 1.657 121.768 120.200 -0.148 0.000 2.072 49 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 49 E C -0.458 175.789 176.600 -0.589 0.000 0.985 49 E CA 0.997 57.109 56.400 -0.481 0.000 0.801 49 E CB 0.279 29.441 29.700 -0.897 0.000 0.750 49 E HN 0.242 nan 8.360 nan 0.000 0.452 50 F N -0.638 119.320 119.950 0.012 0.000 2.443 50 F HA 0.420 4.947 4.527 -0.000 0.000 0.335 50 F C 0.934 176.710 175.800 -0.039 0.000 1.104 50 F CA -0.901 57.084 58.000 -0.025 0.000 1.013 50 F CB 1.774 40.773 39.000 -0.001 0.000 1.136 50 F HN -0.141 nan 8.300 nan 0.000 0.470 51 G N 1.295 110.173 108.800 0.130 0.000 3.581 51 G HA2 0.103 4.063 3.960 -0.000 0.000 0.255 51 G HA3 0.103 4.063 3.960 -0.000 0.000 0.255 51 G C -0.756 174.174 174.900 0.051 0.000 1.121 51 G CA -0.111 45.014 45.100 0.042 0.000 1.739 51 G HN 0.495 nan 8.290 nan 0.000 0.646 52 D N 0.290 120.741 120.400 0.085 0.000 2.453 52 D HA 0.103 4.743 4.640 -0.000 0.000 0.238 52 D C 0.062 176.379 176.300 0.028 0.000 1.088 52 D CA -0.557 53.469 54.000 0.044 0.000 0.854 52 D CB 0.586 41.410 40.800 0.040 0.000 1.076 52 D HN 0.222 nan 8.370 nan 0.000 0.533 53 N N 2.598 121.301 118.700 0.005 0.000 2.273 53 N HA -0.048 4.692 4.740 -0.000 0.000 0.231 53 N C 1.046 176.551 175.510 -0.008 0.000 1.134 53 N CA 0.063 53.111 53.050 -0.005 0.000 0.856 53 N CB 0.539 39.019 38.487 -0.012 0.000 1.068 53 N HN 0.408 nan 8.380 nan 0.000 0.510 54 T N -2.569 111.979 114.554 -0.009 0.000 2.833 54 T HA -0.018 4.332 4.350 -0.000 0.000 0.269 54 T C 1.224 175.918 174.700 -0.011 0.000 1.054 54 T CA 0.912 63.004 62.100 -0.014 0.000 1.135 54 T CB -0.031 68.825 68.868 -0.020 0.000 0.869 54 T HN 0.172 nan 8.240 nan 0.000 0.466 55 A N 0.657 123.472 122.820 -0.007 0.000 2.911 55 A HA 0.740 5.060 4.320 -0.000 0.000 0.304 55 A C 1.210 178.790 177.584 -0.005 0.000 1.144 55 A CA 0.001 52.035 52.037 -0.005 0.000 0.988 55 A CB -0.836 18.163 19.000 -0.001 0.000 1.141 55 A HN 1.141 nan 8.150 nan 0.000 0.552 56 G N -0.725 108.069 108.800 -0.010 0.000 2.569 56 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.259 56 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.259 56 G C 1.029 175.915 174.900 -0.023 0.000 1.263 56 G CA 0.004 45.093 45.100 -0.018 0.000 0.928 56 G HN 0.840 nan 8.290 nan 0.000 0.572 57 C N 0.275 119.552 119.300 -0.040 0.000 2.437 57 C HA 0.112 4.572 4.460 -0.000 0.000 0.283 57 C C 3.122 178.085 174.990 -0.045 0.000 1.424 57 C CA 1.789 60.766 59.018 -0.068 0.000 1.782 57 C CB -1.607 26.066 27.740 -0.112 0.000 1.833 57 C HN 0.834 nan 8.230 nan 0.000 0.532 58 T N 1.534 116.081 114.554 -0.011 0.000 2.833 58 T HA -0.133 4.217 4.350 -0.000 0.000 0.269 58 T C 1.833 176.564 174.700 0.052 0.000 1.054 58 T CA 1.901 64.014 62.100 0.022 0.000 1.135 58 T CB -0.309 68.573 68.868 0.023 0.000 0.869 58 T HN 0.773 nan 8.240 nan 0.000 0.466 59 S N 1.202 116.928 115.700 0.043 0.000 2.607 59 S HA 0.331 4.801 4.470 -0.000 0.000 0.224 59 S C 2.043 176.730 174.600 0.145 0.000 0.969 59 S CA 0.316 58.558 58.200 0.069 0.000 0.927 59 S CB -0.250 62.967 63.200 0.028 0.000 0.772 59 S HN 0.477 nan 8.310 nan 0.000 0.533 60 A N 1.400 124.298 122.820 0.130 0.000 2.209 60 A HA 0.513 4.833 4.320 -0.000 0.000 0.212 60 A C 1.556 179.324 177.584 0.307 0.000 1.158 60 A CA 0.561 52.709 52.037 0.185 0.000 0.742 60 A CB -1.215 17.808 19.000 0.039 0.000 0.790 60 A HN 1.328 nan 8.150 nan 0.000 0.472 61 G N -0.754 108.245 108.800 0.331 0.000 2.642 61 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.231 61 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.231 61 G C -2.557 172.509 174.900 0.277 0.000 1.338 61 G CA -0.218 45.079 45.100 0.327 0.000 0.883 61 G HN 0.473 nan 8.290 nan 0.000 0.570 62 P HA 0.309 nan 4.420 nan 0.000 0.293 62 P C -0.071 177.131 177.300 -0.165 0.000 1.304 62 P CA -0.520 62.565 63.100 -0.025 0.000 0.767 62 P CB 0.322 31.943 31.700 -0.131 0.000 1.247 63 H N -1.242 117.511 119.070 -0.528 0.000 2.871 63 H HA 0.029 4.585 4.556 -0.000 0.000 0.355 63 H C 0.019 175.136 175.328 -0.352 0.000 1.092 63 H CA -0.602 55.101 56.048 -0.576 0.000 1.420 63 H CB -0.003 29.464 29.762 -0.491 0.000 1.400 63 H HN 0.277 nan 8.280 nan 0.000 0.604 64 F N 3.328 123.136 119.950 -0.237 0.000 2.571 64 F HA -0.007 4.520 4.527 -0.000 0.000 0.384 64 F C 0.169 175.851 175.800 -0.196 0.000 1.058 64 F CA -0.489 57.378 58.000 -0.222 0.000 1.200 64 F CB -0.121 38.783 39.000 -0.161 0.000 1.077 64 F HN 0.486 nan 8.300 nan 0.000 0.558 65 N N 7.850 126.268 118.700 -0.468 0.000 2.673 65 N HA 0.284 5.024 4.740 -0.000 0.000 0.265 65 N C -2.204 173.076 175.510 -0.383 0.000 1.709 65 N CA -1.299 51.487 53.050 -0.439 0.000 0.792 65 N CB 0.535 38.776 38.487 -0.410 0.000 1.286 65 N HN 0.264 nan 8.380 nan 0.000 0.506 66 P HA -0.032 nan 4.420 nan 0.000 0.226 66 P C 0.689 177.871 177.300 -0.197 0.000 1.153 66 P CA 0.697 63.610 63.100 -0.311 0.000 0.777 66 P CB 0.564 32.047 31.700 -0.362 0.000 0.794 67 L N -0.908 120.186 121.223 -0.215 0.000 2.700 67 L HA 0.184 4.524 4.340 -0.000 0.000 0.234 67 L C 0.481 177.305 176.870 -0.077 0.000 1.156 67 L CA -0.124 54.641 54.840 -0.124 0.000 0.946 67 L CB -0.518 41.464 42.059 -0.129 0.000 1.216 67 L HN -0.205 nan 8.230 nan 0.000 0.493 68 S N 1.020 116.674 115.700 -0.076 0.000 3.550 68 S HA -0.150 4.320 4.470 -0.000 0.000 0.372 68 S C 0.475 175.075 174.600 0.000 0.000 0.966 68 S CA 0.544 58.722 58.200 -0.035 0.000 1.229 68 S CB -1.149 62.032 63.200 -0.031 0.000 0.917 68 S HN 0.368 nan 8.310 nan 0.000 0.496 69 R N 1.028 121.550 120.500 0.038 0.000 2.608 69 R HA 0.514 4.854 4.340 -0.000 0.000 0.255 69 R C 0.723 177.062 176.300 0.066 0.000 1.086 69 R CA -0.676 55.439 56.100 0.025 0.000 1.125 69 R CB 0.466 30.750 30.300 -0.028 0.000 1.193 69 R HN 0.310 nan 8.270 nan 0.000 0.553 70 K N 0.575 120.946 120.400 -0.048 0.000 2.107 70 K HA 0.113 4.433 4.320 -0.000 0.000 0.251 70 K C 0.002 176.338 176.600 -0.440 0.000 1.012 70 K CA -0.529 55.700 56.287 -0.096 0.000 0.920 70 K CB 0.394 32.856 32.500 -0.064 0.000 1.033 70 K HN 0.446 nan 8.250 nan 0.000 0.478 71 H N -0.608 118.091 119.070 -0.618 0.000 2.815 71 H HA 0.256 4.812 4.556 -0.000 0.000 0.350 71 H C 0.001 175.117 175.328 -0.353 0.000 1.080 71 H CA 1.061 56.650 56.048 -0.764 0.000 1.433 71 H CB 0.617 30.176 29.762 -0.337 0.000 1.432 71 H HN 0.670 nan 8.280 nan 0.000 0.592 72 G N 1.677 109.917 108.800 -0.933 0.000 2.749 72 G HA2 0.499 4.459 3.960 -0.000 0.000 0.300 72 G HA3 0.499 4.459 3.960 -0.000 0.000 0.300 72 G C -0.478 174.114 174.900 -0.514 0.000 1.352 72 G CA -0.522 44.254 45.100 -0.539 0.000 0.789 72 G HN 0.888 nan 8.290 nan 0.000 0.509 73 G N -0.874 107.791 108.800 -0.225 0.000 2.502 73 G HA2 0.568 4.528 3.960 -0.000 0.000 0.305 73 G HA3 0.568 4.528 3.960 -0.000 0.000 0.305 73 G C -1.037 173.819 174.900 -0.074 0.000 1.190 73 G CA -1.010 44.026 45.100 -0.105 0.000 0.933 73 G HN 0.341 nan 8.290 nan 0.000 0.503 74 P HA -0.052 nan 4.420 nan 0.000 0.222 74 P C 1.065 178.367 177.300 0.003 0.000 1.147 74 P CA 1.045 64.153 63.100 0.013 0.000 0.790 74 P CB 0.320 32.057 31.700 0.062 0.000 0.780 75 K N -0.707 119.691 120.400 -0.003 0.000 2.432 75 K HA 0.029 4.348 4.320 -0.000 0.000 0.196 75 K C 0.466 177.055 176.600 -0.018 0.000 1.038 75 K CA 0.249 56.534 56.287 -0.004 0.000 0.986 75 K CB -0.104 32.396 32.500 -0.000 0.000 0.782 75 K HN 0.217 nan 8.250 nan 0.000 0.485 76 D N 1.203 121.579 120.400 -0.040 0.000 2.304 76 D HA -0.037 4.603 4.640 -0.000 0.000 0.247 76 D C 0.912 177.182 176.300 -0.051 0.000 1.089 76 D CA 0.047 54.016 54.000 -0.052 0.000 0.910 76 D CB 1.420 42.170 40.800 -0.084 0.000 1.199 76 D HN 0.013 nan 8.370 nan 0.000 0.426 77 E N 1.257 121.431 120.200 -0.042 0.000 2.072 77 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 77 E C -0.015 176.549 176.600 -0.060 0.000 0.985 77 E CA 0.783 57.160 56.400 -0.039 0.000 0.801 77 E CB 0.260 29.943 29.700 -0.028 0.000 0.750 77 E HN 0.354 nan 8.360 nan 0.000 0.452 78 E N 1.058 121.215 120.200 -0.072 0.000 1.932 78 E HA 0.076 4.426 4.350 -0.000 0.000 0.275 78 E C -0.734 175.774 176.600 -0.154 0.000 1.159 78 E CA -0.138 56.204 56.400 -0.097 0.000 0.905 78 E CB -0.063 29.586 29.700 -0.084 0.000 1.059 78 E HN 0.185 nan 8.360 nan 0.000 0.400 79 R N 1.918 122.316 120.500 -0.171 0.000 2.716 79 R HA 0.426 4.766 4.340 -0.000 0.000 0.271 79 R C -0.876 175.310 176.300 -0.189 0.000 1.028 79 R CA -0.963 54.984 56.100 -0.256 0.000 0.883 79 R CB 0.642 30.828 30.300 -0.190 0.000 1.250 79 R HN 0.352 nan 8.270 nan 0.000 0.465 80 H N -0.149 118.847 119.070 -0.123 0.000 2.615 80 H HA 0.094 4.650 4.556 -0.000 0.000 0.363 80 H C 1.106 176.332 175.328 -0.171 0.000 1.148 80 H CA -0.614 55.353 56.048 -0.134 0.000 1.401 80 H CB 1.604 31.346 29.762 -0.033 0.000 1.461 80 H HN 0.278 nan 8.280 nan 0.000 0.588 81 V N 2.467 122.281 119.914 -0.166 0.000 2.392 81 V HA -0.224 3.896 4.120 -0.000 0.000 0.249 81 V C 2.285 178.370 176.094 -0.016 0.000 1.059 81 V CA 2.341 64.511 62.300 -0.217 0.000 1.051 81 V CB -0.700 30.797 31.823 -0.543 0.000 0.658 81 V HN 1.075 nan 8.190 nan 0.000 0.455 82 G N -0.689 108.137 108.800 0.044 0.000 2.848 82 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.208 82 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.208 82 G C 0.147 175.097 174.900 0.083 0.000 1.152 82 G CA -0.062 45.104 45.100 0.110 0.000 0.789 82 G HN 0.451 nan 8.290 nan 0.000 0.531 83 D N 0.762 121.214 120.400 0.087 0.000 2.402 83 D HA 0.216 4.856 4.640 -0.000 0.000 0.235 83 D C 1.093 177.477 176.300 0.139 0.000 1.226 83 D CA -0.042 54.026 54.000 0.113 0.000 0.918 83 D CB 1.191 41.957 40.800 -0.056 0.000 1.043 83 D HN 0.116 nan 8.370 nan 0.000 0.506 84 L N 1.312 122.665 121.223 0.216 0.000 2.700 84 L HA 0.239 4.579 4.340 -0.000 0.000 0.234 84 L C 1.536 178.563 176.870 0.261 0.000 1.156 84 L CA -0.220 54.759 54.840 0.232 0.000 0.946 84 L CB -0.251 41.973 42.059 0.274 0.000 1.216 84 L HN 0.536 nan 8.230 nan 0.000 0.493 85 G N 0.917 109.865 108.800 0.246 0.000 2.509 85 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.259 85 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.259 85 G C -0.224 174.793 174.900 0.195 0.000 1.169 85 G CA -0.406 44.813 45.100 0.199 0.000 0.953 85 G HN 0.280 nan 8.290 nan 0.000 0.563 86 N N 0.045 118.825 118.700 0.133 0.000 2.335 86 N HA 0.646 5.386 4.740 -0.000 0.000 0.304 86 N C 0.039 175.560 175.510 0.020 0.000 1.135 86 N CA 0.288 53.394 53.050 0.093 0.000 0.817 86 N CB 2.133 40.656 38.487 0.060 0.000 1.294 86 N HN 1.302 nan 8.380 nan 0.000 0.497 87 V N -1.680 118.212 119.914 -0.036 0.000 2.815 87 V HA 0.712 4.832 4.120 -0.000 0.000 0.314 87 V C -0.041 176.041 176.094 -0.020 0.000 1.064 87 V CA -0.495 61.723 62.300 -0.136 0.000 0.952 87 V CB 1.683 33.265 31.823 -0.401 0.000 1.020 87 V HN 0.534 nan 8.190 nan 0.000 0.439 88 T N 3.172 117.709 114.554 -0.028 0.000 2.770 88 T HA 0.759 5.109 4.350 -0.000 0.000 0.283 88 T C 0.055 174.771 174.700 0.028 0.000 0.988 88 T CA 0.123 62.234 62.100 0.018 0.000 0.957 88 T CB 1.191 70.058 68.868 -0.002 0.000 0.930 88 T HN 1.332 nan 8.240 nan 0.000 0.443 89 A N 3.677 126.552 122.820 0.091 0.000 2.309 89 A HA 0.627 4.947 4.320 -0.000 0.000 0.298 89 A C 0.263 177.872 177.584 0.041 0.000 1.165 89 A CA -0.879 51.193 52.037 0.058 0.000 0.821 89 A CB 0.273 19.328 19.000 0.092 0.000 1.102 89 A HN 0.832 nan 8.150 nan 0.000 0.500 90 D N 1.454 121.863 120.400 0.016 0.000 2.447 90 D HA 0.136 4.776 4.640 -0.000 0.000 0.265 90 D C 1.070 177.380 176.300 0.015 0.000 1.250 90 D CA -0.362 53.645 54.000 0.012 0.000 1.046 90 D CB 0.328 41.129 40.800 0.002 0.000 1.095 90 D HN 0.571 nan 8.370 nan 0.000 0.555 91 K N -0.913 119.493 120.400 0.011 0.000 2.362 91 K HA -0.111 4.209 4.320 -0.000 0.000 0.200 91 K C -0.028 176.577 176.600 0.009 0.000 1.046 91 K CA 0.976 57.270 56.287 0.011 0.000 0.952 91 K CB -0.136 32.369 32.500 0.008 0.000 0.753 91 K HN 0.161 nan 8.250 nan 0.000 0.466 92 D N 0.673 121.076 120.400 0.005 0.000 2.328 92 D HA 0.070 4.710 4.640 -0.000 0.000 0.221 92 D C 0.848 177.146 176.300 -0.002 0.000 1.072 92 D CA 0.818 54.818 54.000 0.001 0.000 0.850 92 D CB 0.707 41.505 40.800 -0.002 0.000 0.922 92 D HN 0.519 nan 8.370 nan 0.000 0.516 93 G N 0.354 109.155 108.800 0.001 0.000 2.136 93 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.242 93 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.242 93 G C 0.191 175.076 174.900 -0.024 0.000 0.989 93 G CA 0.156 45.252 45.100 -0.007 0.000 0.682 93 G HN 0.278 nan 8.290 nan 0.000 0.522 94 V N 0.485 120.387 119.914 -0.020 0.000 2.459 94 V HA 0.801 4.921 4.120 -0.000 0.000 0.295 94 V C 0.522 176.595 176.094 -0.035 0.000 1.029 94 V CA -0.314 61.966 62.300 -0.033 0.000 0.874 94 V CB 1.776 33.584 31.823 -0.024 0.000 0.985 94 V HN 1.136 nan 8.190 nan 0.000 0.438 95 A N 3.147 125.932 122.820 -0.060 0.000 2.253 95 A HA 0.532 4.851 4.320 -0.000 0.000 0.316 95 A C -0.241 177.294 177.584 -0.082 0.000 1.327 95 A CA -0.519 51.474 52.037 -0.074 0.000 0.917 95 A CB 0.044 18.975 19.000 -0.114 0.000 1.162 95 A HN 0.769 nan 8.150 nan 0.000 0.535 96 D N 3.115 123.480 120.400 -0.057 0.000 2.468 96 D HA 0.234 4.874 4.640 -0.000 0.000 0.218 96 D C 0.045 176.314 176.300 -0.052 0.000 1.155 96 D CA 0.260 54.236 54.000 -0.039 0.000 0.924 96 D CB 1.072 41.864 40.800 -0.013 0.000 1.029 96 D HN 0.229 nan 8.370 nan 0.000 0.515 97 V N 1.688 121.549 119.914 -0.088 0.000 2.572 97 V HA 0.185 4.305 4.120 -0.000 0.000 0.291 97 V C 0.765 176.858 176.094 -0.002 0.000 1.039 97 V CA 0.235 62.460 62.300 -0.126 0.000 1.055 97 V CB 1.291 32.959 31.823 -0.259 0.000 0.969 97 V HN 0.413 nan 8.190 nan 0.000 0.482 98 S N 5.779 121.480 115.700 0.001 0.000 2.680 98 S HA 0.674 5.144 4.470 -0.000 0.000 0.262 98 S C -1.098 173.530 174.600 0.048 0.000 1.138 98 S CA -0.460 57.778 58.200 0.063 0.000 1.072 98 S CB 0.253 63.475 63.200 0.036 0.000 1.097 98 S HN 0.552 nan 8.310 nan 0.000 0.468 99 I N 2.964 123.587 120.570 0.089 0.000 2.769 99 I HA 0.534 4.704 4.170 -0.000 0.000 0.298 99 I C -0.530 175.659 176.117 0.119 0.000 1.128 99 I CA -0.615 60.745 61.300 0.099 0.000 1.031 99 I CB 2.338 40.424 38.000 0.143 0.000 1.235 99 I HN 0.557 nan 8.210 nan 0.000 0.423 100 E N 3.798 124.059 120.200 0.102 0.000 2.234 100 E HA 0.457 4.807 4.350 -0.000 0.000 0.266 100 E C -1.962 174.705 176.600 0.111 0.000 0.877 100 E CA -0.522 55.942 56.400 0.107 0.000 0.758 100 E CB 2.347 32.088 29.700 0.069 0.000 1.170 100 E HN 0.594 nan 8.360 nan 0.000 0.415 101 D N 1.485 121.964 120.400 0.133 0.000 2.879 101 D HA 0.290 4.930 4.640 -0.000 0.000 0.236 101 D C -0.724 175.649 176.300 0.122 0.000 1.171 101 D CA -0.438 53.638 54.000 0.127 0.000 0.868 101 D CB 1.987 42.880 40.800 0.155 0.000 1.598 101 D HN 0.209 nan 8.370 nan 0.000 0.497 102 S N 1.336 117.097 115.700 0.101 0.000 2.554 102 S HA 0.116 4.586 4.470 -0.000 0.000 0.226 102 S C 1.132 175.805 174.600 0.121 0.000 0.980 102 S CA -0.276 57.982 58.200 0.096 0.000 0.939 102 S CB 0.625 63.867 63.200 0.069 0.000 0.832 102 S HN 0.394 nan 8.310 nan 0.000 0.486 103 V N 1.878 121.876 119.914 0.140 0.000 2.788 103 V HA 0.240 4.360 4.120 -0.000 0.000 0.241 103 V C 1.019 177.274 176.094 0.269 0.000 1.083 103 V CA 0.250 62.663 62.300 0.188 0.000 1.103 103 V CB -0.248 31.625 31.823 0.083 0.000 0.800 103 V HN 0.556 nan 8.190 nan 0.000 0.476 104 I N -0.934 119.751 120.570 0.192 0.000 3.060 104 I HA 0.456 4.626 4.170 -0.000 0.000 0.285 104 I C 0.172 176.412 176.117 0.206 0.000 1.190 104 I CA 0.596 62.023 61.300 0.211 0.000 1.363 104 I CB 0.668 38.778 38.000 0.183 0.000 1.396 104 I HN 0.140 nan 8.210 nan 0.000 0.607 105 S N 2.482 118.291 115.700 0.181 0.000 2.625 105 S HA 0.559 5.029 4.470 -0.000 0.000 0.271 105 S C -0.157 174.480 174.600 0.060 0.000 1.161 105 S CA -0.893 57.377 58.200 0.116 0.000 0.820 105 S CB 1.587 64.840 63.200 0.089 0.000 1.137 105 S HN 0.697 nan 8.310 nan 0.000 0.470 106 L N 2.275 123.521 121.223 0.039 0.000 2.769 106 L HA 0.379 4.719 4.340 -0.000 0.000 0.240 106 L C 0.283 177.154 176.870 0.003 0.000 1.163 106 L CA -0.080 54.759 54.840 -0.002 0.000 0.962 106 L CB 0.110 42.177 42.059 0.014 0.000 1.258 106 L HN 0.663 nan 8.230 nan 0.000 0.513 107 S N -1.839 113.871 115.700 0.017 0.000 2.625 107 S HA 0.833 5.303 4.470 -0.000 0.000 0.271 107 S C -0.001 174.612 174.600 0.023 0.000 1.161 107 S CA -0.154 58.054 58.200 0.013 0.000 0.820 107 S CB 2.134 65.339 63.200 0.008 0.000 1.137 107 S HN 0.309 nan 8.310 nan 0.000 0.470 108 G N 1.821 110.634 108.800 0.022 0.000 2.645 108 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.239 108 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.239 108 G C 0.079 175.030 174.900 0.085 0.000 1.331 108 G CA 0.903 46.020 45.100 0.029 0.000 0.890 108 G HN 1.486 nan 8.290 nan 0.000 0.572 109 D N -1.417 119.049 120.400 0.109 0.000 2.312 109 D HA -0.032 4.608 4.640 -0.000 0.000 0.211 109 D C 1.488 178.010 176.300 0.370 0.000 0.964 109 D CA 2.016 56.140 54.000 0.206 0.000 0.877 109 D CB -0.515 40.386 40.800 0.168 0.000 0.924 109 D HN 0.791 nan 8.370 nan 0.000 0.515 110 H N -0.934 118.216 119.070 0.133 0.000 2.524 110 H HA 0.210 4.766 4.556 -0.000 0.000 0.280 110 H C 0.242 175.729 175.328 0.266 0.000 1.018 110 H CA -0.760 55.413 56.048 0.209 0.000 1.165 110 H CB 0.099 29.923 29.762 0.104 0.000 1.411 110 H HN 0.138 nan 8.280 nan 0.000 0.569 111 C N 2.470 121.928 119.300 0.265 0.000 2.634 111 C HA 0.005 4.465 4.460 -0.000 0.000 0.418 111 C C 2.103 177.059 174.990 -0.057 0.000 1.373 111 C CA -0.200 58.867 59.018 0.083 0.000 1.756 111 C CB -1.271 26.481 27.740 0.019 0.000 2.589 111 C HN 0.675 nan 8.230 nan 0.000 0.602 112 I N 3.692 124.184 120.570 -0.131 0.000 3.860 112 I HA 0.183 4.353 4.170 -0.000 0.000 0.319 112 I C 1.093 177.009 176.117 -0.335 0.000 1.279 112 I CA 0.083 61.204 61.300 -0.299 0.000 1.220 112 I CB -0.789 37.066 38.000 -0.243 0.000 1.027 112 I HN 0.706 nan 8.210 nan 0.000 0.428 113 T N -0.186 114.211 114.554 -0.262 0.000 2.928 113 T HA 0.400 4.750 4.350 -0.000 0.000 0.305 113 T C 1.247 175.834 174.700 -0.188 0.000 1.035 113 T CA 0.386 62.352 62.100 -0.222 0.000 1.145 113 T CB 1.026 69.803 68.868 -0.152 0.000 0.963 113 T HN 0.825 nan 8.240 nan 0.000 0.545 114 G N 2.816 111.521 108.800 -0.158 0.000 2.179 114 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.260 114 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.260 114 G C 0.305 175.123 174.900 -0.136 0.000 0.977 114 G CA 0.287 45.315 45.100 -0.120 0.000 0.641 114 G HN 0.944 nan 8.290 nan 0.000 0.533 115 R N -0.621 119.756 120.500 -0.205 0.000 2.867 115 R HA 0.717 5.057 4.340 -0.000 0.000 0.227 115 R C -0.524 175.694 176.300 -0.136 0.000 1.372 115 R CA -0.312 55.661 56.100 -0.212 0.000 1.083 115 R CB 0.664 30.724 30.300 -0.399 0.000 1.596 115 R HN 0.110 nan 8.270 nan 0.000 0.522 116 T N 1.515 116.016 114.554 -0.087 0.000 2.807 116 T HA 0.316 4.666 4.350 -0.000 0.000 0.279 116 T C -1.021 173.657 174.700 -0.036 0.000 0.993 116 T CA -0.597 61.474 62.100 -0.049 0.000 0.970 116 T CB 1.197 70.053 68.868 -0.019 0.000 0.950 116 T HN 0.145 nan 8.240 nan 0.000 0.441 117 L N 5.118 126.310 121.223 -0.053 0.000 2.292 117 L HA 0.701 5.041 4.340 -0.000 0.000 0.284 117 L C -0.961 175.852 176.870 -0.094 0.000 1.065 117 L CA -0.124 54.669 54.840 -0.078 0.000 0.806 117 L CB 0.869 42.902 42.059 -0.043 0.000 1.175 117 L HN 0.424 nan 8.230 nan 0.000 0.431 118 V N 5.606 125.453 119.914 -0.111 0.000 2.588 118 V HA 0.493 4.613 4.120 -0.000 0.000 0.304 118 V C -0.612 175.435 176.094 -0.078 0.000 1.042 118 V CA -0.795 61.409 62.300 -0.160 0.000 0.877 118 V CB 1.927 33.542 31.823 -0.346 0.000 0.996 118 V HN 0.565 nan 8.190 nan 0.000 0.425 119 V N 4.722 124.609 119.914 -0.045 0.000 2.483 119 V HA 0.591 4.711 4.120 -0.000 0.000 0.295 119 V C -0.437 175.617 176.094 -0.066 0.000 1.035 119 V CA -0.183 62.172 62.300 0.092 0.000 0.896 119 V CB 1.436 33.348 31.823 0.149 0.000 0.986 119 V HN 0.908 nan 8.190 nan 0.000 0.447 120 H N 3.489 122.636 119.070 0.129 0.000 2.595 120 H HA 0.312 4.868 4.556 -0.000 0.000 0.346 120 H C 0.624 176.099 175.328 0.245 0.000 1.181 120 H CA 0.070 56.212 56.048 0.157 0.000 1.242 120 H CB 2.088 31.951 29.762 0.170 0.000 1.652 120 H HN 0.858 nan 8.280 nan 0.000 0.548 121 E N 1.245 121.643 120.200 0.331 0.000 2.077 121 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 121 E C -0.334 176.416 176.600 0.250 0.000 0.989 121 E CA 1.170 57.737 56.400 0.278 0.000 0.800 121 E CB 0.368 30.177 29.700 0.182 0.000 0.746 121 E HN 0.418 nan 8.360 nan 0.000 0.452 122 K N -0.549 119.955 120.400 0.173 0.000 2.331 122 K HA 0.580 4.900 4.320 -0.000 0.000 0.238 122 K C -0.756 175.847 176.600 0.006 0.000 1.058 122 K CA -0.621 55.684 56.287 0.030 0.000 0.871 122 K CB 1.494 34.021 32.500 0.045 0.000 1.292 122 K HN 0.058 nan 8.250 nan 0.000 0.470 123 A N 1.045 123.839 122.820 -0.043 0.000 2.445 123 A HA 0.035 4.355 4.320 -0.000 0.000 0.242 123 A C -0.306 177.308 177.584 0.051 0.000 1.075 123 A CA 0.038 52.069 52.037 -0.010 0.000 0.777 123 A CB 0.070 19.056 19.000 -0.023 0.000 1.013 123 A HN 0.666 nan 8.150 nan 0.000 0.493 124 D N 0.778 121.236 120.400 0.097 0.000 2.277 124 D HA 0.170 4.810 4.640 -0.000 0.000 0.249 124 D C 0.161 176.544 176.300 0.137 0.000 1.134 124 D CA -0.234 53.867 54.000 0.168 0.000 0.863 124 D CB 1.083 42.063 40.800 0.299 0.000 1.143 124 D HN 0.514 nan 8.370 nan 0.000 0.458 125 D N 3.786 124.260 120.400 0.123 0.000 2.336 125 D HA -0.048 4.592 4.640 -0.000 0.000 0.229 125 D C 1.145 177.507 176.300 0.104 0.000 1.061 125 D CA -0.116 53.937 54.000 0.088 0.000 0.875 125 D CB -0.551 40.283 40.800 0.056 0.000 0.904 125 D HN 0.553 nan 8.370 nan 0.000 0.525 126 L N -1.220 120.105 121.223 0.169 0.000 4.040 126 L HA -0.227 4.113 4.340 -0.000 0.000 0.410 126 L C 1.284 178.178 176.870 0.041 0.000 1.187 126 L CA 0.206 55.097 54.840 0.086 0.000 0.956 126 L CB -2.199 39.880 42.059 0.033 0.000 2.022 126 L HN 0.429 nan 8.230 nan 0.000 0.897 127 G N -0.407 108.494 108.800 0.168 0.000 2.143 127 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.249 127 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.249 127 G C 0.543 175.466 174.900 0.039 0.000 0.981 127 G CA 0.640 45.807 45.100 0.111 0.000 0.665 127 G HN 0.530 nan 8.290 nan 0.000 0.528 128 K N 0.003 120.426 120.400 0.038 0.000 2.455 128 K HA 0.362 4.682 4.320 -0.000 0.000 0.206 128 K C 2.037 178.647 176.600 0.017 0.000 1.027 128 K CA 0.309 56.607 56.287 0.017 0.000 1.113 128 K CB 0.665 33.172 32.500 0.012 0.000 0.850 128 K HN 0.254 nan 8.250 nan 0.000 0.503 129 G N 0.210 109.024 108.800 0.022 0.000 2.777 129 G HA2 0.068 4.028 3.960 -0.000 0.000 0.211 129 G HA3 0.068 4.028 3.960 -0.000 0.000 0.211 129 G C 1.088 175.993 174.900 0.007 0.000 1.149 129 G CA 0.497 45.606 45.100 0.015 0.000 0.785 129 G HN 0.392 nan 8.290 nan 0.000 0.536 130 G N 0.477 109.280 108.800 0.005 0.000 2.304 130 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.252 130 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.252 130 G C 0.604 175.503 174.900 -0.001 0.000 1.014 130 G CA 0.603 45.704 45.100 0.001 0.000 0.619 130 G HN 0.973 nan 8.290 nan 0.000 0.525 131 N N 0.848 119.547 118.700 -0.002 0.000 2.447 131 N HA 0.437 5.177 4.740 -0.000 0.000 0.271 131 N C 1.019 176.523 175.510 -0.009 0.000 1.226 131 N CA 0.113 53.160 53.050 -0.005 0.000 0.980 131 N CB 0.434 38.918 38.487 -0.004 0.000 1.206 131 N HN 0.372 nan 8.380 nan 0.000 0.558 132 E N -0.560 119.634 120.200 -0.011 0.000 2.085 132 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 132 E C 0.814 177.397 176.600 -0.028 0.000 0.994 132 E CA 1.289 57.679 56.400 -0.016 0.000 0.801 132 E CB -0.062 29.630 29.700 -0.014 0.000 0.743 132 E HN 0.647 nan 8.360 nan 0.000 0.453 133 E N 0.765 120.946 120.200 -0.031 0.000 2.265 133 E HA -0.139 4.211 4.350 -0.000 0.000 0.196 133 E C 1.958 178.514 176.600 -0.074 0.000 0.996 133 E CA 0.781 57.150 56.400 -0.052 0.000 0.832 133 E CB -0.186 29.491 29.700 -0.038 0.000 0.756 133 E HN 0.084 nan 8.360 nan 0.000 0.491 134 S N -1.399 114.277 115.700 -0.040 0.000 2.387 134 S HA -0.084 4.386 4.470 -0.000 0.000 0.226 134 S C 1.655 176.252 174.600 -0.006 0.000 1.026 134 S CA 1.544 59.731 58.200 -0.022 0.000 0.972 134 S CB -0.258 62.949 63.200 0.012 0.000 0.814 134 S HN 0.384 nan 8.310 nan 0.000 0.477 135 T N 1.310 115.858 114.554 -0.010 0.000 3.113 135 T HA 0.124 4.474 4.350 -0.000 0.000 0.263 135 T C 1.437 176.143 174.700 0.009 0.000 1.143 135 T CA 0.708 62.814 62.100 0.009 0.000 1.090 135 T CB 0.020 68.886 68.868 -0.004 0.000 0.922 135 T HN 0.450 nan 8.240 nan 0.000 0.521 136 K N 0.738 121.091 120.400 -0.079 0.000 2.273 136 K HA 0.086 4.406 4.320 -0.000 0.000 0.206 136 K C 2.220 178.549 176.600 -0.452 0.000 1.072 136 K CA 1.013 57.213 56.287 -0.145 0.000 0.953 136 K CB 0.366 32.773 32.500 -0.156 0.000 1.043 136 K HN 0.323 nan 8.250 nan 0.000 0.477 137 T N -3.480 110.740 114.554 -0.556 0.000 3.058 137 T HA 0.239 4.589 4.350 -0.000 0.000 0.278 137 T C 1.222 175.498 174.700 -0.708 0.000 0.974 137 T CA 0.349 62.009 62.100 -0.734 0.000 0.893 137 T CB 1.061 69.721 68.868 -0.346 0.000 1.138 137 T HN 0.313 nan 8.240 nan 0.000 0.529 138 G N 2.686 111.117 108.800 -0.615 0.000 2.155 138 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.257 138 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.257 138 G C 0.399 175.267 174.900 -0.054 0.000 0.983 138 G CA 0.136 45.130 45.100 -0.176 0.000 0.676 138 G HN 0.671 nan 8.290 nan 0.000 0.528 139 N N -2.196 116.451 118.700 -0.089 0.000 2.747 139 N HA -0.254 4.486 4.740 -0.000 0.000 0.249 139 N C 1.303 176.812 175.510 -0.002 0.000 1.107 139 N CA 1.397 54.429 53.050 -0.030 0.000 0.707 139 N CB -1.335 37.149 38.487 -0.006 0.000 1.054 139 N HN 1.556 nan 8.380 nan 0.000 0.555 140 A N -0.108 122.697 122.820 -0.025 0.000 2.238 140 A HA 0.458 4.778 4.320 -0.000 0.000 0.208 140 A C 1.544 179.196 177.584 0.113 0.000 1.177 140 A CA 1.488 53.529 52.037 0.006 0.000 0.804 140 A CB -0.138 18.800 19.000 -0.104 0.000 0.823 140 A HN 1.135 nan 8.150 nan 0.000 0.482 141 G N -0.208 108.661 108.800 0.116 0.000 2.598 141 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.244 141 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.244 141 G C 0.420 175.500 174.900 0.300 0.000 1.302 141 G CA 0.308 45.511 45.100 0.170 0.000 0.903 141 G HN 1.785 nan 8.290 nan 0.000 0.575 142 S N -0.312 115.516 115.700 0.215 0.000 2.589 142 S HA 0.500 4.970 4.470 -0.000 0.000 0.265 142 S C 0.555 175.234 174.600 0.132 0.000 1.342 142 S CA 0.520 58.819 58.200 0.166 0.000 1.005 142 S CB 0.771 64.025 63.200 0.090 0.000 0.909 142 S HN 0.812 nan 8.310 nan 0.000 0.555 143 R N 1.806 122.298 120.500 -0.013 0.000 2.205 143 R HA 0.322 4.662 4.340 -0.000 0.000 0.342 143 R C 0.578 176.801 176.300 -0.127 0.000 1.058 143 R CA -0.281 55.686 56.100 -0.222 0.000 0.904 143 R CB 0.293 30.457 30.300 -0.227 0.000 1.089 143 R HN 0.650 nan 8.270 nan 0.000 0.471 144 L N 1.379 122.531 121.223 -0.118 0.000 2.131 144 L HA 0.162 4.502 4.340 -0.000 0.000 0.206 144 L C 0.891 177.716 176.870 -0.075 0.000 1.087 144 L CA 0.646 55.446 54.840 -0.065 0.000 0.767 144 L CB -0.033 41.997 42.059 -0.048 0.000 0.917 144 L HN 0.609 nan 8.230 nan 0.000 0.441 145 A N -1.112 121.650 122.820 -0.097 0.000 2.612 145 A HA 0.619 4.939 4.320 -0.000 0.000 0.293 145 A C -1.223 176.306 177.584 -0.091 0.000 1.075 145 A CA -0.471 51.521 52.037 -0.076 0.000 0.680 145 A CB 1.294 20.263 19.000 -0.052 0.000 1.279 145 A HN 0.237 nan 8.150 nan 0.000 0.411 146 C N -1.021 118.236 119.300 -0.072 0.000 3.321 146 C HA 1.051 5.511 4.460 -0.000 0.000 0.329 146 C C 0.040 175.004 174.990 -0.044 0.000 1.394 146 C CA 0.014 58.987 59.018 -0.075 0.000 1.291 146 C CB 1.197 28.867 27.740 -0.115 0.000 1.606 146 C HN 2.542 nan 8.230 nan 0.000 0.463 147 G N -0.054 108.725 108.800 -0.036 0.000 2.673 147 G HA2 0.622 4.582 3.960 -0.000 0.000 0.292 147 G HA3 0.622 4.582 3.960 -0.000 0.000 0.292 147 G C -1.649 173.235 174.900 -0.027 0.000 1.450 147 G CA -0.477 44.609 45.100 -0.023 0.000 0.837 147 G HN 1.338 nan 8.290 nan 0.000 0.505 148 V N 1.341 121.239 119.914 -0.027 0.000 2.530 148 V HA 0.287 4.407 4.120 -0.000 0.000 0.282 148 V C 0.597 176.662 176.094 -0.048 0.000 1.048 148 V CA -0.296 61.980 62.300 -0.041 0.000 0.997 148 V CB 1.154 32.956 31.823 -0.035 0.000 0.987 148 V HN 0.528 nan 8.190 nan 0.000 0.477 149 I N 4.334 124.849 120.570 -0.091 0.000 2.396 149 I HA 0.441 4.611 4.170 -0.000 0.000 0.289 149 I C 0.961 177.008 176.117 -0.116 0.000 1.056 149 I CA 0.529 61.752 61.300 -0.128 0.000 1.365 149 I CB 0.737 38.556 38.000 -0.301 0.000 1.407 149 I HN 0.742 nan 8.210 nan 0.000 0.509 150 G N 6.447 115.206 108.800 -0.068 0.000 2.473 150 G HA2 0.661 4.621 3.960 -0.000 0.000 0.321 150 G HA3 0.661 4.621 3.960 -0.000 0.000 0.321 150 G C -0.495 174.381 174.900 -0.039 0.000 1.200 150 G CA -0.815 44.255 45.100 -0.050 0.000 0.963 150 G HN 0.479 nan 8.290 nan 0.000 0.483 151 I N 1.165 121.716 120.570 -0.032 0.000 2.618 151 I HA 0.323 4.493 4.170 -0.000 0.000 0.284 151 I C 0.881 176.999 176.117 0.002 0.000 1.146 151 I CA 0.240 61.530 61.300 -0.016 0.000 1.425 151 I CB 1.043 39.035 38.000 -0.014 0.000 1.383 151 I HN 0.495 nan 8.210 nan 0.000 0.562 152 A N 6.411 129.242 122.820 0.018 0.000 2.354 152 A HA 0.489 4.809 4.320 -0.000 0.000 0.321 152 A C -0.382 177.222 177.584 0.033 0.000 1.125 152 A CA -0.595 51.457 52.037 0.026 0.000 0.799 152 A CB 1.476 20.497 19.000 0.035 0.000 1.293 152 A HN 0.725 nan 8.150 nan 0.000 0.452 153 Q N 0.000 119.818 119.800 0.031 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.823 55.803 0.033 0.000 1.022 153 Q CB 0.000 28.754 28.738 0.027 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481