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 3ng4_1_B DATA FIRST_RESID 1 DATA SEQUENCE EDPPAcGSIV PRREWRALAS EcRERLTRPV RYVVVSHTAG SHcDTPAScA DATA SEQUENCE QQAQNVQSYH VRNLGWcDVG YNFLIGEDGL VYEGRGWNIK GAHAGPTWNP DATA SEQUENCE ISIGISFMGN YMNRVPPPRA LRAAQNLLAc GVALGALRSN YEVKGHRDVQ DATA SEQUENCE PTLSPGDRLY EIIQTWSHYR A 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.605 176.600 0.009 0.000 1.382 1 E CA 0.000 56.407 56.400 0.011 0.000 0.976 1 E CB 0.000 29.705 29.700 0.009 0.000 0.812 2 D N -0.153 120.253 120.400 0.010 0.000 2.730 2 D HA 0.326 4.966 4.640 0.000 0.000 0.202 2 D C -1.794 174.511 176.300 0.008 0.000 1.283 2 D CA -0.516 53.488 54.000 0.007 0.000 1.159 2 D CB -1.445 39.358 40.800 0.006 0.000 1.167 2 D HN -0.049 nan 8.370 nan 0.000 0.557 3 P HA 0.278 nan 4.420 nan 0.000 0.271 3 P C -2.292 175.015 177.300 0.012 0.000 1.218 3 P CA -0.687 62.417 63.100 0.007 0.000 0.780 3 P CB -0.486 31.216 31.700 0.004 0.000 0.901 4 P HA 0.108 nan 4.420 nan 0.000 0.269 4 P C -0.276 177.041 177.300 0.028 0.000 1.215 4 P CA -0.216 62.898 63.100 0.022 0.000 0.780 4 P CB 0.338 32.049 31.700 0.019 0.000 0.898 5 A N 1.944 124.792 122.820 0.047 0.000 2.483 5 A HA 0.208 4.528 4.320 0.000 0.000 0.238 5 A C 1.134 178.751 177.584 0.055 0.000 1.070 5 A CA -0.349 51.726 52.037 0.064 0.000 0.770 5 A CB -0.653 18.417 19.000 0.116 0.000 1.008 5 A HN 0.824 nan 8.150 nan 0.000 0.497 6 c N 0.318 118.943 118.600 0.042 0.000 2.758 6 c HA 0.628 5.198 4.570 0.000 0.000 0.371 6 c C 1.680 175.792 174.090 0.037 0.000 1.342 6 c CA 0.090 56.431 56.329 0.020 0.000 2.257 6 c CB -0.390 42.112 42.510 -0.013 0.000 2.621 6 c HN 2.547 nan 8.230 nan 0.000 0.730 7 G N -0.049 108.750 108.800 -0.001 0.000 2.195 7 G HA2 -0.158 3.803 3.960 0.000 0.000 0.246 7 G HA3 -0.158 3.803 3.960 0.000 0.000 0.246 7 G C 0.521 175.393 174.900 -0.046 0.000 0.984 7 G CA 0.561 45.645 45.100 -0.027 0.000 0.633 7 G HN 2.116 nan 8.290 nan 0.000 0.525 8 S N -0.658 115.027 115.700 -0.026 0.000 3.614 8 S HA -0.218 4.252 4.470 0.000 0.000 0.360 8 S C 0.670 175.234 174.600 -0.060 0.000 1.023 8 S CA 1.143 59.322 58.200 -0.036 0.000 1.114 8 S CB -1.536 61.638 63.200 -0.043 0.000 0.907 8 S HN 1.142 nan 8.310 nan 0.000 0.470 9 I N 0.694 121.244 120.570 -0.033 0.000 2.496 9 I HA 0.173 4.343 4.170 0.000 0.000 0.285 9 I C 0.807 176.907 176.117 -0.030 0.000 1.080 9 I CA -0.557 60.722 61.300 -0.035 0.000 1.404 9 I CB 0.662 38.701 38.000 0.064 0.000 1.403 9 I HN -0.022 nan 8.210 nan 0.000 0.539 10 V N 8.614 128.455 119.914 -0.121 0.000 2.415 10 V HA 0.125 4.245 4.120 0.000 0.000 0.267 10 V C -1.919 174.265 176.094 0.150 0.000 1.042 10 V CA -1.333 60.930 62.300 -0.062 0.000 1.000 10 V CB 0.181 31.820 31.823 -0.307 0.000 1.015 10 V HN 0.604 nan 8.190 nan 0.000 0.478 11 P HA 0.203 nan 4.420 nan 0.000 0.269 11 P C 0.766 178.066 177.300 0.001 0.000 1.215 11 P CA -0.239 62.913 63.100 0.086 0.000 0.780 11 P CB 0.664 32.380 31.700 0.027 0.000 0.898 12 R N 1.449 121.865 120.500 -0.139 0.000 2.103 12 R HA -0.183 4.157 4.340 0.000 0.000 0.242 12 R C 2.139 177.991 176.300 -0.746 0.000 1.142 12 R CA 1.712 57.417 56.100 -0.659 0.000 0.960 12 R CB -0.380 29.658 30.300 -0.437 0.000 0.858 12 R HN 0.452 nan 8.270 nan 0.000 0.439 13 R N 0.356 120.645 120.500 -0.351 0.000 2.120 13 R HA -0.149 4.191 4.340 0.000 0.000 0.234 13 R C 2.202 178.402 176.300 -0.166 0.000 1.123 13 R CA 1.320 57.272 56.100 -0.247 0.000 0.975 13 R CB -0.127 30.093 30.300 -0.133 0.000 0.866 13 R HN 0.346 nan 8.270 nan 0.000 0.446 14 E N 0.377 120.523 120.200 -0.090 0.000 2.110 14 E HA -0.178 4.172 4.350 0.000 0.000 0.193 14 E C 1.123 177.814 176.600 0.152 0.000 0.988 14 E CA 1.193 57.617 56.400 0.040 0.000 0.804 14 E CB 0.009 29.764 29.700 0.091 0.000 0.745 14 E HN 0.558 nan 8.360 nan 0.000 0.458 15 W N 0.001 121.362 121.300 0.102 0.000 3.388 15 W HA 0.321 4.981 4.660 0.000 0.000 0.324 15 W C -0.510 176.048 176.519 0.064 0.000 1.250 15 W CA -0.249 57.166 57.345 0.116 0.000 1.809 15 W CB -0.261 29.318 29.460 0.198 0.000 1.083 15 W HN -0.047 nan 8.180 nan 0.000 0.685 16 R N 0.294 120.763 120.500 -0.051 0.000 3.531 16 R HA -0.161 4.179 4.340 0.000 0.000 0.280 16 R C 0.514 176.698 176.300 -0.193 0.000 1.130 16 R CA 0.597 56.646 56.100 -0.085 0.000 0.757 16 R CB -2.199 28.127 30.300 0.042 0.000 1.218 16 R HN 0.254 nan 8.270 nan 0.000 0.454 17 A N 0.909 123.333 122.820 -0.659 0.000 2.483 17 A HA 0.301 4.621 4.320 0.000 0.000 0.238 17 A C 0.913 178.310 177.584 -0.312 0.000 1.070 17 A CA -0.097 51.467 52.037 -0.788 0.000 0.770 17 A CB 0.313 18.440 19.000 -1.454 0.000 1.008 17 A HN 0.318 nan 8.150 nan 0.000 0.497 18 L N 1.365 122.506 121.223 -0.137 0.000 2.461 18 L HA 0.301 4.641 4.340 0.000 0.000 0.272 18 L C 1.192 178.008 176.870 -0.089 0.000 1.197 18 L CA -0.246 54.553 54.840 -0.068 0.000 0.836 18 L CB 0.393 42.453 42.059 0.002 0.000 1.105 18 L HN 0.850 nan 8.230 nan 0.000 0.477 19 A N 2.573 125.353 122.820 -0.066 0.000 2.498 19 A HA 0.208 4.528 4.320 0.000 0.000 0.239 19 A C 0.355 177.925 177.584 -0.023 0.000 1.068 19 A CA -0.004 51.998 52.037 -0.058 0.000 0.766 19 A CB 0.412 19.387 19.000 -0.041 0.000 1.003 19 A HN 0.680 nan 8.150 nan 0.000 0.497 20 S N 0.194 115.884 115.700 -0.018 0.000 2.601 20 S HA 0.278 4.748 4.470 0.000 0.000 0.271 20 S C 0.526 175.134 174.600 0.013 0.000 1.305 20 S CA -0.390 57.817 58.200 0.013 0.000 1.022 20 S CB 0.422 63.630 63.200 0.013 0.000 0.940 20 S HN 0.639 nan 8.310 nan 0.000 0.525 21 E N 1.574 121.790 120.200 0.027 0.000 2.583 21 E HA 0.156 4.506 4.350 0.000 0.000 0.213 21 E C -0.175 176.436 176.600 0.019 0.000 0.989 21 E CA -0.067 56.345 56.400 0.021 0.000 0.991 21 E CB 0.216 29.932 29.700 0.026 0.000 1.040 21 E HN 0.579 nan 8.360 nan 0.000 0.481 22 c N 1.036 119.649 118.600 0.021 0.000 2.652 22 c HA 0.258 4.828 4.570 0.000 0.000 0.412 22 c C 1.773 175.867 174.090 0.006 0.000 1.294 22 c CA -0.183 56.153 56.329 0.011 0.000 2.127 22 c CB 0.271 42.788 42.510 0.012 0.000 2.691 22 c HN 0.376 nan 8.230 nan 0.000 0.615 23 R N -0.014 120.487 120.500 0.001 0.000 2.573 23 R HA 0.095 4.436 4.340 0.000 0.000 0.224 23 R C -0.045 176.257 176.300 0.003 0.000 0.904 23 R CA -0.215 55.886 56.100 0.003 0.000 0.995 23 R CB 0.217 30.517 30.300 0.000 0.000 1.430 23 R HN 0.726 nan 8.270 nan 0.000 0.631 24 E N 2.611 122.809 120.200 -0.004 0.000 2.366 24 E HA 0.070 4.420 4.350 0.000 0.000 0.266 24 E C -0.386 176.221 176.600 0.012 0.000 1.015 24 E CA 0.337 56.735 56.400 -0.003 0.000 0.906 24 E CB 0.766 30.455 29.700 -0.017 0.000 0.979 24 E HN 0.002 nan 8.360 nan 0.000 0.443 25 R N 2.710 123.221 120.500 0.019 0.000 2.486 25 R HA 0.391 4.731 4.340 0.000 0.000 0.286 25 R C -0.092 176.234 176.300 0.043 0.000 0.999 25 R CA -0.730 55.391 56.100 0.035 0.000 0.993 25 R CB 1.004 31.324 30.300 0.034 0.000 1.084 25 R HN 0.350 nan 8.270 nan 0.000 0.487 26 L N 1.031 122.294 121.223 0.067 0.000 2.418 26 L HA 0.251 4.591 4.340 0.000 0.000 0.265 26 L C 0.319 177.233 176.870 0.073 0.000 1.143 26 L CA -0.162 54.727 54.840 0.082 0.000 0.809 26 L CB 1.339 43.473 42.059 0.126 0.000 1.124 26 L HN 0.546 nan 8.230 nan 0.000 0.456 27 T N 2.289 116.883 114.554 0.067 0.000 2.738 27 T HA 0.323 4.673 4.350 0.000 0.000 0.298 27 T C -0.077 174.660 174.700 0.062 0.000 0.962 27 T CA -0.615 61.517 62.100 0.053 0.000 0.972 27 T CB 0.263 69.155 68.868 0.039 0.000 0.928 27 T HN 0.491 nan 8.240 nan 0.000 0.474 28 R N 3.410 123.942 120.500 0.053 0.000 2.500 28 R HA 0.622 4.962 4.340 0.000 0.000 0.275 28 R C -2.549 173.766 176.300 0.025 0.000 1.051 28 R CA -1.789 54.338 56.100 0.045 0.000 1.088 28 R CB -0.222 30.098 30.300 0.034 0.000 1.063 28 R HN 0.259 nan 8.270 nan 0.000 0.511 29 P HA 0.096 nan 4.420 nan 0.000 0.287 29 P C -0.437 176.890 177.300 0.044 0.000 1.281 29 P CA -0.502 62.608 63.100 0.017 0.000 0.781 29 P CB 1.237 32.939 31.700 0.004 0.000 0.903 30 V N 4.979 124.937 119.914 0.073 0.000 2.655 30 V HA 0.026 4.146 4.120 0.000 0.000 0.300 30 V C 2.224 178.376 176.094 0.097 0.000 1.044 30 V CA 0.192 62.562 62.300 0.117 0.000 1.095 30 V CB 0.513 32.448 31.823 0.186 0.000 0.952 30 V HN 0.664 nan 8.190 nan 0.000 0.485 31 R N 3.123 123.659 120.500 0.060 0.000 2.100 31 R HA 0.046 4.386 4.340 0.000 0.000 0.220 31 R C -0.203 176.009 176.300 -0.147 0.000 1.091 31 R CA 0.764 56.791 56.100 -0.122 0.000 0.986 31 R CB 0.175 30.261 30.300 -0.356 0.000 0.888 31 R HN 0.651 nan 8.270 nan 0.000 0.444 32 Y N -0.899 119.573 120.300 0.287 0.000 2.549 32 Y HA 0.508 5.058 4.550 0.000 0.000 0.339 32 Y C -0.562 175.521 175.900 0.304 0.000 1.053 32 Y CA -1.076 57.226 58.100 0.337 0.000 1.105 32 Y CB 2.201 40.928 38.460 0.445 0.000 1.258 32 Y HN -0.349 nan 8.280 nan 0.000 0.478 33 V N 2.669 122.877 119.914 0.490 0.000 2.531 33 V HA 0.475 4.595 4.120 0.000 0.000 0.301 33 V C -1.036 175.241 176.094 0.306 0.000 1.034 33 V CA -0.885 61.621 62.300 0.343 0.000 0.865 33 V CB 1.768 33.767 31.823 0.294 0.000 0.995 33 V HN 0.514 nan 8.190 nan 0.000 0.424 34 V N 5.557 125.614 119.914 0.238 0.000 2.384 34 V HA 0.455 4.575 4.120 0.000 0.000 0.287 34 V C -0.141 176.039 176.094 0.144 0.000 1.020 34 V CA -0.658 61.743 62.300 0.168 0.000 0.850 34 V CB 1.920 33.849 31.823 0.176 0.000 0.987 34 V HN 0.595 nan 8.190 nan 0.000 0.436 35 V N 5.126 125.140 119.914 0.167 0.000 2.383 35 V HA 0.607 4.727 4.120 0.000 0.000 0.275 35 V C 0.404 176.612 176.094 0.190 0.000 1.036 35 V CA -0.011 62.403 62.300 0.190 0.000 0.889 35 V CB 1.546 33.474 31.823 0.176 0.000 0.985 35 V HN 1.051 nan 8.190 nan 0.000 0.459 36 S N 3.578 119.395 115.700 0.195 0.000 2.671 36 S HA 0.779 5.249 4.470 0.000 0.000 0.299 36 S C -0.835 173.962 174.600 0.328 0.000 1.116 36 S CA -0.811 57.548 58.200 0.264 0.000 0.912 36 S CB 2.169 65.510 63.200 0.235 0.000 1.130 36 S HN 0.926 nan 8.310 nan 0.000 0.501 37 H N -1.166 118.055 119.070 0.251 0.000 2.616 37 H HA 0.585 5.141 4.556 0.000 0.000 0.353 37 H C 0.923 176.361 175.328 0.182 0.000 1.170 37 H CA -0.300 55.905 56.048 0.262 0.000 1.212 37 H CB 0.493 30.488 29.762 0.388 0.000 1.653 37 H HN 0.731 nan 8.280 nan 0.000 0.537 38 T N -1.814 112.793 114.554 0.089 0.000 3.023 38 T HA 0.189 4.539 4.350 0.000 0.000 0.266 38 T C 1.385 176.009 174.700 -0.127 0.000 1.093 38 T CA 0.720 62.849 62.100 0.048 0.000 1.129 38 T CB -0.651 68.219 68.868 0.003 0.000 0.899 38 T HN 1.319 nan 8.240 nan 0.000 0.491 39 A N 0.250 122.731 122.820 -0.565 0.000 2.860 39 A HA 0.065 4.385 4.320 0.000 0.000 0.267 39 A C 0.877 178.282 177.584 -0.298 0.000 1.421 39 A CA 1.028 52.681 52.037 -0.641 0.000 0.831 39 A CB -2.092 16.670 19.000 -0.398 0.000 1.041 39 A HN 1.215 nan 8.150 nan 0.000 0.623 40 G N -1.295 107.367 108.800 -0.230 0.000 2.971 40 G HA2 0.637 4.597 3.960 0.000 0.000 0.235 40 G HA3 0.637 4.597 3.960 0.000 0.000 0.235 40 G C 0.100 174.901 174.900 -0.165 0.000 1.351 40 G CA 0.255 45.249 45.100 -0.176 0.000 1.039 40 G HN 0.920 nan 8.290 nan 0.000 0.563 41 S N -0.139 115.464 115.700 -0.162 0.000 2.572 41 S HA 0.314 4.784 4.470 0.000 0.000 0.279 41 S C 0.134 174.644 174.600 -0.150 0.000 1.341 41 S CA -0.196 57.885 58.200 -0.199 0.000 1.043 41 S CB 0.396 63.468 63.200 -0.215 0.000 0.887 41 S HN 0.784 nan 8.310 nan 0.000 0.516 42 H N -1.231 117.780 119.070 -0.098 0.000 2.497 42 H HA 0.794 5.350 4.556 0.000 0.000 0.348 42 H C 0.003 175.307 175.328 -0.040 0.000 1.335 42 H CA -1.159 54.859 56.048 -0.050 0.000 1.395 42 H CB 0.362 30.113 29.762 -0.017 0.000 1.658 42 H HN 0.777 nan 8.280 nan 0.000 0.613 43 c N 0.026 118.721 118.600 0.158 0.000 3.239 43 c HA 0.460 5.030 4.570 0.000 0.000 0.329 43 c C -0.912 173.256 174.090 0.129 0.000 1.252 43 c CA -0.515 55.855 56.329 0.069 0.000 1.323 43 c CB 1.734 44.225 42.510 -0.031 0.000 1.663 43 c HN 1.090 nan 8.230 nan 0.000 0.487 44 D N 0.096 120.558 120.400 0.103 0.000 2.692 44 D HA 0.269 4.909 4.640 0.000 0.000 0.290 44 D C 0.048 176.395 176.300 0.078 0.000 1.455 44 D CA 0.296 54.358 54.000 0.103 0.000 0.796 44 D CB 0.144 41.011 40.800 0.113 0.000 1.131 44 D HN 1.053 nan 8.370 nan 0.000 0.467 45 T N -4.094 110.501 114.554 0.069 0.000 2.900 45 T HA 0.498 4.848 4.350 0.000 0.000 0.303 45 T C -2.423 172.330 174.700 0.089 0.000 1.142 45 T CA -1.695 60.446 62.100 0.069 0.000 1.007 45 T CB 2.540 71.439 68.868 0.052 0.000 1.156 45 T HN -0.420 nan 8.240 nan 0.000 0.490 46 P HA -0.093 nan 4.420 nan 0.000 0.216 46 P C 1.723 179.104 177.300 0.135 0.000 1.153 46 P CA 1.934 65.127 63.100 0.154 0.000 0.858 46 P CB -0.242 31.527 31.700 0.116 0.000 0.789 47 A N -0.025 122.848 122.820 0.087 0.000 1.908 47 A HA -0.211 4.109 4.320 0.000 0.000 0.218 47 A C 2.370 179.979 177.584 0.041 0.000 1.181 47 A CA 2.612 54.691 52.037 0.069 0.000 0.627 47 A CB -1.605 17.424 19.000 0.049 0.000 0.818 47 A HN 0.365 nan 8.150 nan 0.000 0.445 48 S N -1.702 114.011 115.700 0.021 0.000 2.436 48 S HA -0.106 4.364 4.470 0.000 0.000 0.228 48 S C 1.831 176.389 174.600 -0.070 0.000 1.014 48 S CA 1.089 59.279 58.200 -0.016 0.000 0.950 48 S CB -0.963 62.230 63.200 -0.013 0.000 0.784 48 S HN 0.539 nan 8.310 nan 0.000 0.504 49 c N 1.808 120.360 118.600 -0.079 0.000 2.467 49 c HA 0.419 4.989 4.570 0.000 0.000 0.279 49 c C 3.229 177.018 174.090 -0.501 0.000 1.347 49 c CA 0.280 56.443 56.329 -0.277 0.000 1.748 49 c CB -1.435 40.950 42.510 -0.207 0.000 1.977 49 c HN 0.752 nan 8.230 nan 0.000 0.501 50 A N 0.240 122.965 122.820 -0.160 0.000 1.902 50 A HA -0.253 4.067 4.320 0.000 0.000 0.217 50 A C 2.076 179.630 177.584 -0.049 0.000 1.181 50 A CA 2.132 54.168 52.037 -0.001 0.000 0.623 50 A CB -0.686 18.465 19.000 0.251 0.000 0.818 50 A HN 0.554 nan 8.150 nan 0.000 0.443 51 Q N -0.676 119.103 119.800 -0.036 0.000 2.084 51 Q HA -0.229 4.112 4.340 0.000 0.000 0.202 51 Q C 2.146 178.086 176.000 -0.099 0.000 0.978 51 Q CA 2.306 58.093 55.803 -0.026 0.000 0.844 51 Q CB -0.376 28.350 28.738 -0.019 0.000 0.898 51 Q HN 0.635 nan 8.270 nan 0.000 0.426 52 Q N -0.493 119.196 119.800 -0.186 0.000 2.119 52 Q HA -0.007 4.334 4.340 0.000 0.000 0.201 52 Q C 1.832 177.649 176.000 -0.306 0.000 0.972 52 Q CA 1.858 57.529 55.803 -0.221 0.000 0.847 52 Q CB -0.683 27.917 28.738 -0.231 0.000 0.903 52 Q HN 0.450 nan 8.270 nan 0.000 0.433 53 A N 0.156 122.668 122.820 -0.513 0.000 1.908 53 A HA -0.274 4.046 4.320 0.000 0.000 0.218 53 A C 2.067 179.342 177.584 -0.514 0.000 1.181 53 A CA 1.795 53.362 52.037 -0.783 0.000 0.627 53 A CB -0.758 17.334 19.000 -1.514 0.000 0.818 53 A HN 0.580 nan 8.150 nan 0.000 0.445 54 Q N -0.557 119.173 119.800 -0.118 0.000 2.124 54 Q HA -0.206 4.134 4.340 0.000 0.000 0.202 54 Q C 1.680 177.729 176.000 0.083 0.000 0.977 54 Q CA 1.689 57.630 55.803 0.230 0.000 0.850 54 Q CB -0.113 28.779 28.738 0.257 0.000 0.901 54 Q HN 0.668 nan 8.270 nan 0.000 0.429 55 N N -0.434 118.251 118.700 -0.025 0.000 2.171 55 N HA -0.117 4.623 4.740 0.000 0.000 0.184 55 N C 1.762 177.242 175.510 -0.051 0.000 1.021 55 N CA 1.243 54.275 53.050 -0.029 0.000 0.854 55 N CB -0.359 38.092 38.487 -0.061 0.000 0.994 55 N HN 0.064 nan 8.380 nan 0.000 0.426 56 V N 1.514 121.351 119.914 -0.129 0.000 2.287 56 V HA -0.239 3.881 4.120 0.000 0.000 0.248 56 V C 2.533 178.470 176.094 -0.261 0.000 1.053 56 V CA 1.718 63.893 62.300 -0.209 0.000 1.027 56 V CB -0.635 31.065 31.823 -0.204 0.000 0.646 56 V HN 0.399 nan 8.190 nan 0.000 0.447 57 Q N -0.276 119.469 119.800 -0.091 0.000 2.084 57 Q HA -0.234 4.106 4.340 0.000 0.000 0.202 57 Q C 2.506 178.545 176.000 0.064 0.000 0.978 57 Q CA 2.079 57.918 55.803 0.059 0.000 0.844 57 Q CB -0.260 28.679 28.738 0.335 0.000 0.898 57 Q HN 0.602 nan 8.270 nan 0.000 0.426 58 S N -0.632 115.109 115.700 0.068 0.000 2.365 58 S HA -0.241 4.229 4.470 0.000 0.000 0.225 58 S C 1.772 176.377 174.600 0.007 0.000 1.039 58 S CA 1.521 59.749 58.200 0.047 0.000 1.033 58 S CB -0.557 62.675 63.200 0.052 0.000 0.887 58 S HN 0.637 nan 8.310 nan 0.000 0.447 59 Y N 1.386 121.631 120.300 -0.091 0.000 2.145 59 Y HA -0.135 4.415 4.550 0.000 0.000 0.286 59 Y C 2.277 178.115 175.900 -0.103 0.000 1.145 59 Y CA 2.286 60.326 58.100 -0.100 0.000 1.148 59 Y CB -0.735 37.658 38.460 -0.113 0.000 0.981 59 Y HN 0.531 nan 8.280 nan 0.000 0.507 60 H N -2.152 116.824 119.070 -0.157 0.000 2.353 60 H HA -0.159 4.397 4.556 0.000 0.000 0.300 60 H C 2.161 177.271 175.328 -0.363 0.000 1.090 60 H CA 1.376 57.156 56.048 -0.447 0.000 1.327 60 H CB 0.042 29.697 29.762 -0.178 0.000 1.383 60 H HN 0.232 nan 8.280 nan 0.000 0.508 61 V N 0.512 120.421 119.914 -0.009 0.000 2.341 61 V HA -0.121 3.999 4.120 0.000 0.000 0.240 61 V C 2.267 178.314 176.094 -0.077 0.000 1.035 61 V CA 1.271 63.579 62.300 0.013 0.000 1.033 61 V CB -0.222 31.641 31.823 0.068 0.000 0.678 61 V HN 0.294 nan 8.190 nan 0.000 0.464 62 R N 0.525 120.963 120.500 -0.104 0.000 2.075 62 R HA -0.097 4.243 4.340 0.000 0.000 0.232 62 R C 2.084 178.256 176.300 -0.213 0.000 1.126 62 R CA 1.756 57.781 56.100 -0.125 0.000 0.963 62 R CB -0.319 29.925 30.300 -0.094 0.000 0.858 62 R HN 0.495 nan 8.270 nan 0.000 0.435 63 N N 0.242 118.709 118.700 -0.388 0.000 2.349 63 N HA 0.030 4.770 4.740 0.000 0.000 0.180 63 N C 1.716 176.941 175.510 -0.476 0.000 1.024 63 N CA 0.843 53.583 53.050 -0.516 0.000 0.869 63 N CB 0.029 37.948 38.487 -0.947 0.000 1.022 63 N HN 0.104 nan 8.380 nan 0.000 0.433 64 L N -0.384 120.479 121.223 -0.600 0.000 2.492 64 L HA 0.238 4.578 4.340 0.000 0.000 0.223 64 L C 0.982 177.655 176.870 -0.330 0.000 1.132 64 L CA 0.403 54.895 54.840 -0.580 0.000 0.850 64 L CB -0.372 40.995 42.059 -1.153 0.000 0.966 64 L HN 0.257 nan 8.230 nan 0.000 0.454 65 G N -1.059 107.613 108.800 -0.214 0.000 2.143 65 G HA2 -0.233 3.727 3.960 0.000 0.000 0.248 65 G HA3 -0.233 3.727 3.960 0.000 0.000 0.248 65 G C -0.132 174.885 174.900 0.195 0.000 0.991 65 G CA -0.330 44.768 45.100 -0.003 0.000 0.689 65 G HN 0.152 nan 8.290 nan 0.000 0.522 66 W N -0.540 120.741 121.300 -0.031 0.000 2.129 66 W HA 0.500 5.160 4.660 -0.000 0.000 0.349 66 W C 1.963 178.481 176.519 -0.002 0.000 1.279 66 W CA -0.969 56.361 57.345 -0.025 0.000 1.306 66 W CB -0.477 28.955 29.460 -0.047 0.000 1.140 66 W HN 0.534 nan 8.180 nan 0.000 0.613 67 c N -1.444 117.293 118.600 0.229 0.000 2.456 67 c HA 0.032 4.602 4.570 0.000 0.000 0.279 67 c C 0.368 174.540 174.090 0.137 0.000 1.427 67 c CA 0.772 57.177 56.329 0.126 0.000 1.778 67 c CB -1.246 41.301 42.510 0.061 0.000 1.842 67 c HN 0.604 nan 8.230 nan 0.000 0.531 68 D N -2.019 118.506 120.400 0.209 0.000 2.764 68 D HA 0.220 4.860 4.640 0.000 0.000 0.293 68 D C -0.979 175.522 176.300 0.337 0.000 1.287 68 D CA -0.359 53.769 54.000 0.214 0.000 0.768 68 D CB 1.302 42.187 40.800 0.142 0.000 1.288 68 D HN 0.063 nan 8.370 nan 0.000 0.426 69 V N 1.240 121.357 119.914 0.339 0.000 2.814 69 V HA 0.373 4.493 4.120 0.000 0.000 0.307 69 V C 1.547 177.887 176.094 0.410 0.000 1.089 69 V CA 1.581 64.141 62.300 0.433 0.000 1.212 69 V CB 0.999 33.016 31.823 0.323 0.000 0.912 69 V HN 0.706 nan 8.190 nan 0.000 0.497 70 G N 5.217 114.324 108.800 0.512 0.000 2.484 70 G HA2 -0.090 3.870 3.960 0.000 0.000 0.218 70 G HA3 -0.090 3.870 3.960 0.000 0.000 0.218 70 G C 0.252 175.147 174.900 -0.009 0.000 1.130 70 G CA 0.259 45.410 45.100 0.087 0.000 0.784 70 G HN 0.703 nan 8.290 nan 0.000 0.543 71 Y N 0.489 120.951 120.300 0.272 0.000 2.304 71 Y HA 0.261 4.811 4.550 0.000 0.000 0.327 71 Y C 1.526 177.390 175.900 -0.060 0.000 1.209 71 Y CA -1.084 57.061 58.100 0.075 0.000 1.299 71 Y CB 0.570 39.063 38.460 0.055 0.000 1.249 71 Y HN -0.106 nan 8.280 nan 0.000 0.519 72 N N 1.095 119.773 118.700 -0.037 0.000 2.216 72 N HA -0.062 4.678 4.740 0.000 0.000 0.183 72 N C -0.742 174.310 175.510 -0.764 0.000 1.017 72 N CA 1.310 54.137 53.050 -0.372 0.000 0.861 72 N CB 0.086 38.384 38.487 -0.315 0.000 0.986 72 N HN 0.401 nan 8.380 nan 0.000 0.428 73 F N -0.431 119.456 119.950 -0.106 0.000 2.631 73 F HA 0.447 4.974 4.527 -0.000 0.000 0.308 73 F C -0.821 174.899 175.800 -0.133 0.000 1.097 73 F CA -0.934 56.983 58.000 -0.140 0.000 0.952 73 F CB 1.316 40.149 39.000 -0.278 0.000 1.307 73 F HN -0.328 nan 8.300 nan 0.000 0.450 74 L N 3.735 124.996 121.223 0.062 0.000 2.342 74 L HA 0.631 4.971 4.340 0.000 0.000 0.271 74 L C -0.892 175.931 176.870 -0.078 0.000 1.008 74 L CA -0.545 54.240 54.840 -0.092 0.000 0.818 74 L CB 1.669 43.641 42.059 -0.145 0.000 1.296 74 L HN 0.314 nan 8.230 nan 0.000 0.427 75 I N 1.566 121.995 120.570 -0.235 0.000 2.389 75 I HA 0.509 4.680 4.170 0.000 0.000 0.288 75 I C 0.520 176.587 176.117 -0.084 0.000 0.999 75 I CA -0.291 60.850 61.300 -0.264 0.000 1.129 75 I CB 1.262 38.769 38.000 -0.821 0.000 1.288 75 I HN 0.643 nan 8.210 nan 0.000 0.444 76 G N 3.947 112.791 108.800 0.074 0.000 2.437 76 G HA2 0.372 4.332 3.960 0.000 0.000 0.319 76 G HA3 0.372 4.332 3.960 0.000 0.000 0.319 76 G C 0.327 175.308 174.900 0.135 0.000 1.158 76 G CA -0.346 44.815 45.100 0.100 0.000 0.899 76 G HN 0.696 nan 8.290 nan 0.000 0.502 77 E N 0.096 120.391 120.200 0.157 0.000 2.526 77 E HA -0.081 4.269 4.350 0.000 0.000 0.198 77 E C 0.901 177.571 176.600 0.117 0.000 1.091 77 E CA 0.409 56.901 56.400 0.152 0.000 0.880 77 E CB 0.321 30.118 29.700 0.161 0.000 0.873 77 E HN 0.646 nan 8.360 nan 0.000 0.527 78 D N -0.467 120.005 120.400 0.120 0.000 2.349 78 D HA -0.020 4.620 4.640 0.000 0.000 0.224 78 D C 1.290 177.642 176.300 0.086 0.000 1.029 78 D CA 0.663 54.726 54.000 0.105 0.000 0.879 78 D CB -0.037 40.840 40.800 0.128 0.000 0.906 78 D HN 0.143 nan 8.370 nan 0.000 0.528 79 G N 0.127 108.978 108.800 0.085 0.000 2.143 79 G HA2 -0.244 3.716 3.960 0.000 0.000 0.248 79 G HA3 -0.244 3.716 3.960 0.000 0.000 0.248 79 G C -0.085 174.827 174.900 0.020 0.000 0.991 79 G CA 0.438 45.569 45.100 0.052 0.000 0.689 79 G HN 0.420 nan 8.290 nan 0.000 0.522 80 L N -0.434 120.812 121.223 0.038 0.000 2.333 80 L HA 0.757 5.097 4.340 0.000 0.000 0.269 80 L C 0.390 177.203 176.870 -0.094 0.000 1.010 80 L CA -1.480 53.322 54.840 -0.063 0.000 0.818 80 L CB 2.127 44.094 42.059 -0.153 0.000 1.306 80 L HN -0.094 nan 8.230 nan 0.000 0.430 81 V N 1.294 121.078 119.914 -0.216 0.000 2.427 81 V HA 0.312 4.432 4.120 0.000 0.000 0.286 81 V C -0.895 175.000 176.094 -0.332 0.000 1.034 81 V CA -0.453 61.742 62.300 -0.175 0.000 0.893 81 V CB 1.273 32.988 31.823 -0.180 0.000 0.982 81 V HN 0.384 nan 8.190 nan 0.000 0.452 82 Y N 2.226 122.509 120.300 -0.028 0.000 2.328 82 Y HA 0.343 4.893 4.550 0.000 0.000 0.337 82 Y C 0.616 176.612 175.900 0.160 0.000 1.008 82 Y CA -0.477 57.613 58.100 -0.016 0.000 1.129 82 Y CB 1.147 39.389 38.460 -0.364 0.000 1.185 82 Y HN 0.653 nan 8.280 nan 0.000 0.476 83 E N 2.518 122.969 120.200 0.419 0.000 2.366 83 E HA 0.283 4.633 4.350 0.000 0.000 0.266 83 E C 0.127 176.935 176.600 0.346 0.000 1.015 83 E CA 0.086 56.683 56.400 0.327 0.000 0.906 83 E CB 0.567 30.432 29.700 0.275 0.000 0.979 83 E HN 0.940 nan 8.360 nan 0.000 0.443 84 G N 4.114 112.893 108.800 -0.036 0.000 3.374 84 G HA2 0.029 3.989 3.960 0.000 0.000 0.200 84 G HA3 0.029 3.989 3.960 0.000 0.000 0.200 84 G C 0.692 175.557 174.900 -0.060 0.000 1.801 84 G CA -0.374 44.781 45.100 0.091 0.000 0.842 84 G HN 0.565 nan 8.290 nan 0.000 0.688 85 R N 0.453 120.873 120.500 -0.133 0.000 2.235 85 R HA 0.198 4.539 4.340 0.000 0.000 0.213 85 R C 1.394 177.544 176.300 -0.249 0.000 1.059 85 R CA 0.699 56.726 56.100 -0.121 0.000 0.997 85 R CB -0.427 29.841 30.300 -0.054 0.000 0.884 85 R HN 0.799 nan 8.270 nan 0.000 0.462 86 G N 0.019 108.447 108.800 -0.619 0.000 2.615 86 G HA2 -0.291 3.669 3.960 0.000 0.000 0.218 86 G HA3 -0.291 3.669 3.960 0.000 0.000 0.218 86 G C 0.029 174.647 174.900 -0.470 0.000 1.339 86 G CA -0.109 44.546 45.100 -0.742 0.000 0.884 86 G HN 0.397 nan 8.290 nan 0.000 0.559 87 W N 0.097 121.440 121.300 0.072 0.000 2.518 87 W HA 0.129 4.789 4.660 -0.000 0.000 0.273 87 W C 2.377 178.945 176.519 0.082 0.000 1.247 87 W CA 0.671 58.113 57.345 0.161 0.000 1.288 87 W CB 0.070 29.639 29.460 0.182 0.000 1.107 87 W HN 0.429 nan 8.180 nan 0.000 0.586 88 N N -0.616 118.232 118.700 0.247 0.000 2.294 88 N HA 0.070 4.811 4.740 0.000 0.000 0.186 88 N C 0.170 175.741 175.510 0.102 0.000 1.107 88 N CA 0.557 53.707 53.050 0.167 0.000 0.884 88 N CB 0.477 39.046 38.487 0.137 0.000 1.030 88 N HN -0.106 nan 8.380 nan 0.000 0.482 89 I N 1.580 122.190 120.570 0.067 0.000 2.353 89 I HA 0.176 4.346 4.170 0.000 0.000 0.293 89 I C 0.793 176.936 176.117 0.044 0.000 0.992 89 I CA -0.829 60.494 61.300 0.038 0.000 1.268 89 I CB 1.280 39.287 38.000 0.012 0.000 1.387 89 I HN -0.158 nan 8.210 nan 0.000 0.478 90 K N 3.987 124.411 120.400 0.039 0.000 2.416 90 K HA 0.287 4.607 4.320 0.000 0.000 0.283 90 K C 0.405 177.020 176.600 0.024 0.000 1.037 90 K CA -0.031 56.281 56.287 0.042 0.000 0.995 90 K CB 0.648 33.153 32.500 0.008 0.000 0.938 90 K HN 0.894 nan 8.250 nan 0.000 0.475 91 G N 1.724 110.580 108.800 0.093 0.000 2.543 91 G HA2 0.543 4.503 3.960 0.000 0.000 0.290 91 G HA3 0.543 4.503 3.960 0.000 0.000 0.290 91 G C -1.095 173.743 174.900 -0.105 0.000 1.310 91 G CA -0.595 44.577 45.100 0.121 0.000 1.025 91 G HN 0.678 nan 8.290 nan 0.000 0.502 92 A N -0.354 122.360 122.820 -0.176 0.000 2.893 92 A HA 0.624 4.944 4.320 0.000 0.000 0.333 92 A C -0.107 177.227 177.584 -0.417 0.000 1.152 92 A CA -0.315 51.406 52.037 -0.528 0.000 0.782 92 A CB -0.039 18.352 19.000 -1.015 0.000 1.108 92 A HN 1.060 nan 8.150 nan 0.000 0.469 93 H N -2.169 116.795 119.070 -0.176 0.000 3.935 93 H HA 0.536 5.092 4.556 0.000 0.000 0.264 93 H C 0.484 175.764 175.328 -0.081 0.000 1.148 93 H CA 0.641 56.640 56.048 -0.082 0.000 1.177 93 H CB 0.397 30.201 29.762 0.069 0.000 1.511 93 H HN 0.550 nan 8.280 nan 0.000 0.745 94 A N 0.791 123.405 122.820 -0.344 0.000 2.661 94 A HA 0.691 5.011 4.320 0.000 0.000 0.278 94 A C 1.089 178.720 177.584 0.079 0.000 1.090 94 A CA 0.214 52.235 52.037 -0.027 0.000 0.969 94 A CB -0.202 18.847 19.000 0.082 0.000 1.240 94 A HN 1.079 nan 8.150 nan 0.000 0.578 95 G N 0.469 109.252 108.800 -0.028 0.000 2.781 95 G HA2 -0.112 3.848 3.960 0.000 0.000 0.683 95 G HA3 -0.112 3.848 3.960 0.000 0.000 0.683 95 G C -1.416 173.472 174.900 -0.020 0.000 1.390 95 G CA -0.218 44.889 45.100 0.011 0.000 0.850 95 G HN 0.144 nan 8.290 nan 0.000 0.557 96 P HA -0.069 nan 4.420 nan 0.000 0.222 96 P C 1.568 178.811 177.300 -0.094 0.000 1.147 96 P CA 2.042 65.100 63.100 -0.070 0.000 0.790 96 P CB -0.004 31.662 31.700 -0.056 0.000 0.780 97 T N -1.865 112.630 114.554 -0.098 0.000 2.894 97 T HA -0.051 4.299 4.350 0.000 0.000 0.258 97 T C 1.407 175.811 174.700 -0.492 0.000 1.043 97 T CA 1.111 63.023 62.100 -0.313 0.000 1.141 97 T CB -0.606 68.025 68.868 -0.395 0.000 0.873 97 T HN 0.188 nan 8.240 nan 0.000 0.449 98 W N 1.710 122.967 121.300 -0.071 0.000 2.576 98 W HA 0.211 4.871 4.660 0.000 0.000 0.275 98 W C 2.209 178.693 176.519 -0.059 0.000 1.241 98 W CA -0.457 56.848 57.345 -0.066 0.000 1.328 98 W CB -0.367 29.057 29.460 -0.059 0.000 1.092 98 W HN 0.107 nan 8.180 nan 0.000 0.586 99 N N 0.719 119.419 118.700 0.000 0.000 2.061 99 N HA -0.166 4.574 4.740 0.000 0.000 0.193 99 N C -1.047 174.474 175.510 0.018 0.000 1.030 99 N CA 1.674 54.658 53.050 -0.109 0.000 0.856 99 N CB -2.051 36.302 38.487 -0.223 0.000 1.023 99 N HN 0.113 nan 8.380 nan 0.000 0.424 100 P HA 0.009 nan 4.420 nan 0.000 0.226 100 P C 1.054 178.396 177.300 0.069 0.000 1.153 100 P CA 0.870 63.978 63.100 0.013 0.000 0.777 100 P CB -0.094 31.585 31.700 -0.035 0.000 0.794 101 I N -4.876 115.759 120.570 0.109 0.000 3.947 101 I HA 0.371 4.541 4.170 0.000 0.000 0.327 101 I C -0.123 176.226 176.117 0.385 0.000 1.519 101 I CA -0.485 60.937 61.300 0.203 0.000 1.122 101 I CB 0.187 38.276 38.000 0.147 0.000 1.146 101 I HN -0.187 nan 8.210 nan 0.000 0.442 102 S N 0.456 116.379 115.700 0.373 0.000 2.638 102 S HA 0.676 5.146 4.470 0.000 0.000 0.274 102 S C -0.965 173.864 174.600 0.382 0.000 1.157 102 S CA -0.806 57.666 58.200 0.453 0.000 0.826 102 S CB 2.426 65.965 63.200 0.565 0.000 1.139 102 S HN 0.069 nan 8.310 nan 0.000 0.474 103 I N 1.637 122.407 120.570 0.332 0.000 2.354 103 I HA 0.502 4.672 4.170 0.000 0.000 0.292 103 I C 0.712 176.862 176.117 0.056 0.000 0.989 103 I CA -0.212 61.220 61.300 0.221 0.000 1.188 103 I CB 0.880 39.051 38.000 0.286 0.000 1.342 103 I HN 1.011 nan 8.210 nan 0.000 0.457 104 G N 7.608 116.197 108.800 -0.350 0.000 2.335 104 G HA2 0.646 4.606 3.960 0.000 0.000 0.314 104 G HA3 0.646 4.606 3.960 0.000 0.000 0.314 104 G C -0.398 174.361 174.900 -0.236 0.000 1.129 104 G CA -0.407 44.264 45.100 -0.714 0.000 0.912 104 G HN 0.626 nan 8.290 nan 0.000 0.443 105 I N -0.020 120.505 120.570 -0.076 0.000 2.493 105 I HA 0.816 4.986 4.170 0.000 0.000 0.298 105 I C -0.452 175.592 176.117 -0.122 0.000 0.998 105 I CA -0.846 60.418 61.300 -0.060 0.000 1.137 105 I CB 2.609 40.588 38.000 -0.036 0.000 1.310 105 I HN 0.321 nan 8.210 nan 0.000 0.445 106 S N 5.335 120.854 115.700 -0.302 0.000 2.594 106 S HA 0.601 5.071 4.470 0.000 0.000 0.296 106 S C -0.918 173.537 174.600 -0.241 0.000 1.124 106 S CA -0.503 57.467 58.200 -0.384 0.000 1.011 106 S CB 0.643 63.053 63.200 -1.316 0.000 1.016 106 S HN 0.488 nan 8.310 nan 0.000 0.485 107 F N 4.182 124.095 119.950 -0.061 0.000 2.467 107 F HA 0.338 4.866 4.527 0.000 0.000 0.362 107 F C 1.042 176.936 175.800 0.157 0.000 1.090 107 F CA -0.285 57.737 58.000 0.036 0.000 1.202 107 F CB 0.781 39.745 39.000 -0.060 0.000 1.113 107 F HN 0.331 nan 8.300 nan 0.000 0.541 108 M N 4.436 124.175 119.600 0.231 0.000 2.383 108 M HA 0.400 4.880 4.480 0.000 0.000 0.337 108 M C 0.449 176.887 176.300 0.231 0.000 1.422 108 M CA 0.142 55.513 55.300 0.119 0.000 1.333 108 M CB -0.320 32.257 32.600 -0.039 0.000 1.488 108 M HN 0.867 nan 8.290 nan 0.000 0.454 109 G N 2.078 110.950 108.800 0.121 0.000 2.343 109 G HA2 0.017 3.977 3.960 0.000 0.000 0.289 109 G HA3 0.017 3.977 3.960 0.000 0.000 0.289 109 G C -2.121 172.502 174.900 -0.462 0.000 1.295 109 G CA -0.853 44.154 45.100 -0.154 0.000 0.869 109 G HN 0.524 nan 8.290 nan 0.000 0.522 110 N N -0.446 117.854 118.700 -0.667 0.000 2.483 110 N HA 0.477 5.218 4.740 0.000 0.000 0.267 110 N C -1.050 174.154 175.510 -0.509 0.000 0.998 110 N CA -0.698 52.067 53.050 -0.475 0.000 0.918 110 N CB 1.132 39.450 38.487 -0.281 0.000 1.215 110 N HN 0.431 nan 8.380 nan 0.000 0.500 111 Y N 3.007 123.551 120.300 0.407 0.000 2.746 111 Y HA 0.241 4.791 4.550 0.000 0.000 0.312 111 Y C 1.697 177.627 175.900 0.051 0.000 1.117 111 Y CA -0.367 57.809 58.100 0.128 0.000 1.324 111 Y CB 0.262 38.735 38.460 0.021 0.000 1.173 111 Y HN 0.439 nan 8.280 nan 0.000 0.529 112 M N -0.324 119.342 119.600 0.110 0.000 2.132 112 M HA -0.135 4.345 4.480 0.000 0.000 0.263 112 M C 0.415 176.732 176.300 0.029 0.000 1.065 112 M CA 1.686 57.018 55.300 0.053 0.000 1.122 112 M CB -0.665 31.965 32.600 0.049 0.000 1.365 112 M HN 0.367 nan 8.290 nan 0.000 0.411 113 N N -0.552 118.158 118.700 0.016 0.000 2.351 113 N HA 0.239 4.979 4.740 0.000 0.000 0.254 113 N C -0.677 174.839 175.510 0.010 0.000 1.241 113 N CA -0.069 52.985 53.050 0.007 0.000 0.883 113 N CB 1.113 39.597 38.487 -0.004 0.000 1.202 113 N HN 0.067 nan 8.380 nan 0.000 0.512 114 R N 0.469 120.993 120.500 0.041 0.000 2.594 114 R HA 0.351 4.691 4.340 0.000 0.000 0.265 114 R C -1.305 175.110 176.300 0.192 0.000 1.070 114 R CA -0.766 55.370 56.100 0.061 0.000 0.909 114 R CB 1.976 32.268 30.300 -0.013 0.000 1.243 114 R HN -0.037 nan 8.270 nan 0.000 0.455 115 V N 0.119 120.107 119.914 0.124 0.000 2.834 115 V HA 0.700 4.820 4.120 0.000 0.000 0.313 115 V C -2.449 173.680 176.094 0.059 0.000 1.060 115 V CA -2.314 60.025 62.300 0.066 0.000 0.989 115 V CB 1.238 33.043 31.823 -0.030 0.000 1.041 115 V HN 0.584 nan 8.190 nan 0.000 0.459 116 P HA 0.387 nan 4.420 nan 0.000 0.277 116 P C -2.652 174.630 177.300 -0.030 0.000 1.240 116 P CA -1.435 61.568 63.100 -0.162 0.000 0.798 116 P CB -0.060 31.365 31.700 -0.459 0.000 0.979 117 P HA 0.107 nan 4.420 nan 0.000 0.272 117 P C -2.064 175.264 177.300 0.047 0.000 1.240 117 P CA -1.407 61.715 63.100 0.038 0.000 0.791 117 P CB -0.397 31.332 31.700 0.048 0.000 0.978 118 P HA -0.188 nan 4.420 nan 0.000 0.216 118 P C 1.677 179.009 177.300 0.054 0.000 1.153 118 P CA 1.944 65.070 63.100 0.042 0.000 0.858 118 P CB -0.249 31.468 31.700 0.027 0.000 0.789 119 R N -0.408 120.122 120.500 0.050 0.000 2.120 119 R HA -0.041 4.299 4.340 0.000 0.000 0.234 119 R C 1.998 178.340 176.300 0.070 0.000 1.123 119 R CA 1.718 57.847 56.100 0.048 0.000 0.975 119 R CB -1.347 28.978 30.300 0.042 0.000 0.866 119 R HN 0.066 nan 8.270 nan 0.000 0.446 120 A N 1.709 124.598 122.820 0.115 0.000 1.930 120 A HA 0.074 4.394 4.320 0.000 0.000 0.215 120 A C 2.261 180.020 177.584 0.293 0.000 1.176 120 A CA 0.670 52.816 52.037 0.181 0.000 0.632 120 A CB -0.267 18.893 19.000 0.265 0.000 0.819 120 A HN 0.268 nan 8.150 nan 0.000 0.445 121 L N -0.882 120.508 121.223 0.279 0.000 2.056 121 L HA -0.138 4.202 4.340 0.000 0.000 0.207 121 L C 2.782 179.723 176.870 0.119 0.000 1.078 121 L CA 1.137 56.163 54.840 0.309 0.000 0.749 121 L CB -0.479 41.714 42.059 0.223 0.000 0.901 121 L HN 0.315 nan 8.230 nan 0.000 0.433 122 R N 0.156 120.685 120.500 0.048 0.000 2.096 122 R HA -0.129 4.211 4.340 0.000 0.000 0.235 122 R C 2.438 178.713 176.300 -0.040 0.000 1.127 122 R CA 1.305 57.392 56.100 -0.022 0.000 0.968 122 R CB -0.535 29.756 30.300 -0.014 0.000 0.861 122 R HN 0.359 nan 8.270 nan 0.000 0.440 123 A N 1.434 124.244 122.820 -0.017 0.000 1.902 123 A HA -0.120 4.200 4.320 0.000 0.000 0.217 123 A C 2.398 179.920 177.584 -0.103 0.000 1.181 123 A CA 1.709 53.709 52.037 -0.061 0.000 0.623 123 A CB -0.551 18.412 19.000 -0.061 0.000 0.818 123 A HN 0.393 nan 8.150 nan 0.000 0.443 124 A N -0.890 121.886 122.820 -0.073 0.000 1.902 124 A HA -0.172 4.148 4.320 0.000 0.000 0.217 124 A C 2.136 179.643 177.584 -0.128 0.000 1.181 124 A CA 1.583 53.572 52.037 -0.080 0.000 0.623 124 A CB -0.465 18.624 19.000 0.148 0.000 0.818 124 A HN 0.546 nan 8.150 nan 0.000 0.443 125 Q N -0.182 119.500 119.800 -0.196 0.000 2.079 125 Q HA -0.192 4.149 4.340 0.000 0.000 0.200 125 Q C 1.977 177.887 176.000 -0.149 0.000 0.974 125 Q CA 1.484 57.140 55.803 -0.245 0.000 0.840 125 Q CB -0.684 27.867 28.738 -0.312 0.000 0.898 125 Q HN 0.742 nan 8.270 nan 0.000 0.430 126 N N 1.537 120.165 118.700 -0.119 0.000 2.061 126 N HA -0.189 4.551 4.740 0.000 0.000 0.193 126 N C 1.777 177.232 175.510 -0.092 0.000 1.030 126 N CA 1.174 54.169 53.050 -0.091 0.000 0.856 126 N CB -0.379 38.061 38.487 -0.079 0.000 1.023 126 N HN 0.213 nan 8.380 nan 0.000 0.424 127 L N 0.651 121.803 121.223 -0.118 0.000 2.017 127 L HA -0.031 4.309 4.340 0.000 0.000 0.208 127 L C 2.276 179.135 176.870 -0.018 0.000 1.073 127 L CA 1.455 56.222 54.840 -0.121 0.000 0.745 127 L CB -0.604 41.282 42.059 -0.289 0.000 0.894 127 L HN 0.251 nan 8.230 nan 0.000 0.432 128 L N -0.744 120.425 121.223 -0.090 0.000 2.093 128 L HA -0.142 4.198 4.340 0.000 0.000 0.208 128 L C 2.703 179.443 176.870 -0.216 0.000 1.085 128 L CA 1.035 55.762 54.840 -0.188 0.000 0.755 128 L CB -1.092 40.798 42.059 -0.283 0.000 0.904 128 L HN 0.396 nan 8.230 nan 0.000 0.435 129 A N -0.405 122.344 122.820 -0.119 0.000 1.902 129 A HA -0.288 4.032 4.320 0.000 0.000 0.217 129 A C 2.532 180.044 177.584 -0.121 0.000 1.181 129 A CA 1.841 53.830 52.037 -0.080 0.000 0.623 129 A CB -1.269 17.696 19.000 -0.059 0.000 0.818 129 A HN 0.605 nan 8.150 nan 0.000 0.443 130 c N -0.338 118.192 118.600 -0.116 0.000 2.425 130 c HA 0.024 4.594 4.570 0.000 0.000 0.277 130 c C 2.864 176.746 174.090 -0.346 0.000 1.280 130 c CA 1.243 57.489 56.329 -0.138 0.000 1.744 130 c CB -1.630 40.862 42.510 -0.030 0.000 1.989 130 c HN 0.586 nan 8.230 nan 0.000 0.491 131 G N 0.002 108.493 108.800 -0.516 0.000 2.408 131 G HA2 -0.090 3.870 3.960 0.000 0.000 0.217 131 G HA3 -0.090 3.870 3.960 0.000 0.000 0.217 131 G C 1.730 176.246 174.900 -0.640 0.000 1.150 131 G CA 1.221 45.613 45.100 -1.179 0.000 0.776 131 G HN 0.474 nan 8.290 nan 0.000 0.542 132 V N 1.446 121.143 119.914 -0.361 0.000 2.307 132 V HA -0.087 4.033 4.120 0.000 0.000 0.245 132 V C 3.314 179.305 176.094 -0.172 0.000 1.045 132 V CA 1.922 64.114 62.300 -0.181 0.000 1.024 132 V CB -0.717 31.087 31.823 -0.031 0.000 0.651 132 V HN 0.451 nan 8.190 nan 0.000 0.449 133 A N -0.459 122.257 122.820 -0.173 0.000 1.978 133 A HA -0.148 4.172 4.320 0.000 0.000 0.220 133 A C 2.146 179.635 177.584 -0.158 0.000 1.170 133 A CA 1.663 53.622 52.037 -0.131 0.000 0.636 133 A CB -0.484 18.450 19.000 -0.110 0.000 0.810 133 A HN 0.533 nan 8.150 nan 0.000 0.448 134 L N -1.908 119.162 121.223 -0.255 0.000 2.418 134 L HA 0.138 4.478 4.340 0.000 0.000 0.218 134 L C 1.870 178.611 176.870 -0.216 0.000 1.125 134 L CA 0.673 55.359 54.840 -0.258 0.000 0.835 134 L CB -0.209 41.596 42.059 -0.422 0.000 0.953 134 L HN 0.599 nan 8.230 nan 0.000 0.454 135 G N -0.796 107.874 108.800 -0.216 0.000 2.175 135 G HA2 -0.317 3.643 3.960 0.000 0.000 0.244 135 G HA3 -0.317 3.643 3.960 0.000 0.000 0.244 135 G C 0.997 175.801 174.900 -0.159 0.000 0.982 135 G CA 0.454 45.468 45.100 -0.144 0.000 0.641 135 G HN 0.397 nan 8.290 nan 0.000 0.527 136 A N -0.677 121.963 122.820 -0.299 0.000 1.970 136 A HA 0.619 4.939 4.320 0.000 0.000 0.216 136 A C 1.185 178.686 177.584 -0.138 0.000 1.170 136 A CA 1.245 53.133 52.037 -0.248 0.000 0.645 136 A CB 0.054 18.699 19.000 -0.591 0.000 0.816 136 A HN 0.744 nan 8.150 nan 0.000 0.447 137 L N 0.178 121.271 121.223 -0.217 0.000 2.342 137 L HA 0.391 4.731 4.340 0.000 0.000 0.271 137 L C 0.318 177.178 176.870 -0.017 0.000 1.008 137 L CA -1.169 53.616 54.840 -0.091 0.000 0.818 137 L CB 1.763 43.696 42.059 -0.210 0.000 1.296 137 L HN 0.458 nan 8.230 nan 0.000 0.427 138 R N 0.279 120.817 120.500 0.064 0.000 2.694 138 R HA 0.129 4.469 4.340 0.000 0.000 0.268 138 R C 1.020 177.418 176.300 0.163 0.000 1.061 138 R CA 0.180 56.327 56.100 0.078 0.000 1.133 138 R CB 0.666 31.000 30.300 0.058 0.000 1.020 138 R HN 0.773 nan 8.270 nan 0.000 0.475 139 S N 1.561 117.328 115.700 0.112 0.000 2.387 139 S HA -0.240 4.230 4.470 0.000 0.000 0.230 139 S C 0.905 175.616 174.600 0.184 0.000 1.035 139 S CA 1.262 59.547 58.200 0.141 0.000 1.014 139 S CB -0.594 62.648 63.200 0.070 0.000 0.836 139 S HN 0.900 nan 8.310 nan 0.000 0.466 140 N N 1.423 120.190 118.700 0.111 0.000 2.714 140 N HA 0.117 4.857 4.740 0.000 0.000 0.298 140 N C -0.244 175.303 175.510 0.062 0.000 1.298 140 N CA -0.798 52.277 53.050 0.041 0.000 1.007 140 N CB -0.903 37.573 38.487 -0.019 0.000 1.318 140 N HN 0.696 nan 8.380 nan 0.000 0.516 141 Y N -0.313 120.097 120.300 0.184 0.000 2.511 141 Y HA 0.352 4.902 4.550 0.000 0.000 0.347 141 Y C -0.057 175.970 175.900 0.211 0.000 1.257 141 Y CA -0.807 57.360 58.100 0.111 0.000 1.469 141 Y CB 0.464 38.958 38.460 0.058 0.000 1.353 141 Y HN 0.046 nan 8.280 nan 0.000 0.617 142 E N 1.590 121.952 120.200 0.271 0.000 2.199 142 E HA 0.530 4.880 4.350 0.000 0.000 0.269 142 E C -1.380 175.479 176.600 0.431 0.000 0.899 142 E CA -1.122 55.432 56.400 0.257 0.000 0.772 142 E CB 2.452 32.262 29.700 0.183 0.000 1.155 142 E HN 0.512 nan 8.360 nan 0.000 0.408 143 V N 3.944 124.070 119.914 0.354 0.000 2.427 143 V HA 0.305 4.425 4.120 0.000 0.000 0.286 143 V C -0.035 176.112 176.094 0.088 0.000 1.034 143 V CA -0.599 61.922 62.300 0.368 0.000 0.893 143 V CB 1.219 33.375 31.823 0.555 0.000 0.982 143 V HN 0.520 nan 8.190 nan 0.000 0.452 144 K N 2.619 123.078 120.400 0.099 0.000 2.318 144 K HA 0.585 4.905 4.320 0.000 0.000 0.249 144 K C 0.127 176.811 176.600 0.139 0.000 0.942 144 K CA -0.449 55.811 56.287 -0.045 0.000 0.808 144 K CB 2.377 34.730 32.500 -0.244 0.000 1.189 144 K HN 0.815 nan 8.250 nan 0.000 0.428 145 G N -0.066 108.907 108.800 0.288 0.000 2.444 145 G HA2 0.051 4.011 3.960 0.000 0.000 0.268 145 G HA3 0.051 4.011 3.960 0.000 0.000 0.268 145 G C 0.787 175.793 174.900 0.178 0.000 1.203 145 G CA -0.115 45.178 45.100 0.322 0.000 0.835 145 G HN 0.855 nan 8.290 nan 0.000 0.543 146 H N 1.540 120.639 119.070 0.048 0.000 2.353 146 H HA -0.205 4.351 4.556 0.000 0.000 0.298 146 H C 2.587 177.869 175.328 -0.077 0.000 1.103 146 H CA 1.732 57.782 56.048 0.004 0.000 1.293 146 H CB 0.294 30.099 29.762 0.072 0.000 1.372 146 H HN 0.624 nan 8.280 nan 0.000 0.501 147 R N 0.217 120.665 120.500 -0.087 0.000 2.285 147 R HA -0.078 4.262 4.340 0.000 0.000 0.213 147 R C 0.898 177.096 176.300 -0.171 0.000 1.068 147 R CA 1.474 57.429 56.100 -0.241 0.000 1.004 147 R CB 0.027 30.078 30.300 -0.415 0.000 0.873 147 R HN 0.360 nan 8.270 nan 0.000 0.467 148 D N 1.068 121.411 120.400 -0.096 0.000 2.277 148 D HA -0.059 4.581 4.640 0.000 0.000 0.208 148 D C 1.722 177.898 176.300 -0.207 0.000 0.962 148 D CA 1.316 55.261 54.000 -0.091 0.000 0.865 148 D CB 0.674 41.455 40.800 -0.032 0.000 0.939 148 D HN 0.353 nan 8.370 nan 0.000 0.510 149 V N -3.431 116.318 119.914 -0.275 0.000 3.502 149 V HA 0.323 4.443 4.120 0.000 0.000 0.288 149 V C 0.243 176.283 176.094 -0.091 0.000 1.461 149 V CA -0.155 61.897 62.300 -0.413 0.000 1.029 149 V CB 0.573 31.617 31.823 -1.298 0.000 0.843 149 V HN -0.148 nan 8.190 nan 0.000 0.438 150 Q N 1.164 120.939 119.800 -0.042 0.000 2.418 150 Q HA 0.429 4.769 4.340 0.000 0.000 0.282 150 Q C -3.065 172.881 176.000 -0.090 0.000 1.044 150 Q CA -1.847 53.954 55.803 -0.003 0.000 0.813 150 Q CB 3.139 31.922 28.738 0.074 0.000 1.428 150 Q HN 0.111 nan 8.270 nan 0.000 0.402 151 P HA 0.044 nan 4.420 nan 0.000 0.271 151 P C -0.733 176.492 177.300 -0.126 0.000 1.380 151 P CA 0.419 63.469 63.100 -0.083 0.000 0.992 151 P CB 0.386 32.063 31.700 -0.039 0.000 1.230 152 T N 1.822 116.260 114.554 -0.192 0.000 2.786 152 T HA 0.287 4.637 4.350 0.000 0.000 0.316 152 T C 0.743 175.311 174.700 -0.219 0.000 1.503 152 T CA -0.627 61.343 62.100 -0.217 0.000 1.019 152 T CB 0.757 69.379 68.868 -0.410 0.000 1.415 152 T HN 0.048 nan 8.240 nan 0.000 0.496 153 L N 1.338 122.467 121.223 -0.156 0.000 2.375 153 L HA 0.245 4.585 4.340 0.000 0.000 0.215 153 L C 1.633 178.357 176.870 -0.242 0.000 1.108 153 L CA 0.175 54.916 54.840 -0.166 0.000 0.830 153 L CB -0.114 41.901 42.059 -0.072 0.000 0.959 153 L HN 0.631 nan 8.230 nan 0.000 0.457 154 S N 1.531 117.109 115.700 -0.203 0.000 2.558 154 S HA 0.034 4.504 4.470 0.000 0.000 0.293 154 S C -1.699 172.790 174.600 -0.185 0.000 1.292 154 S CA -0.890 57.168 58.200 -0.236 0.000 1.063 154 S CB 0.561 63.880 63.200 0.198 0.000 0.831 154 S HN 0.035 nan 8.310 nan 0.000 0.499 155 P HA 0.283 nan 4.420 nan 0.000 0.249 155 P C 0.244 177.178 177.300 -0.609 0.000 1.583 155 P CA 0.132 63.064 63.100 -0.280 0.000 0.988 155 P CB -0.605 31.084 31.700 -0.019 0.000 1.530 156 G N 1.286 109.694 108.800 -0.654 0.000 2.879 156 G HA2 -0.176 3.784 3.960 0.000 0.000 0.686 156 G HA3 -0.176 3.784 3.960 0.000 0.000 0.686 156 G C 0.176 175.024 174.900 -0.087 0.000 1.115 156 G CA -0.531 44.391 45.100 -0.296 0.000 0.770 156 G HN 0.012 nan 8.290 nan 0.000 0.601 157 D N 0.977 121.351 120.400 -0.044 0.000 2.149 157 D HA -0.141 4.499 4.640 0.000 0.000 0.194 157 D C 2.536 178.847 176.300 0.019 0.000 1.001 157 D CA 1.471 55.471 54.000 0.001 0.000 0.849 157 D CB 0.081 40.877 40.800 -0.006 0.000 0.939 157 D HN 0.437 nan 8.370 nan 0.000 0.449 158 R N -0.040 120.467 120.500 0.011 0.000 2.073 158 R HA -0.020 4.320 4.340 0.000 0.000 0.229 158 R C 2.284 178.534 176.300 -0.084 0.000 1.120 158 R CA 0.262 56.354 56.100 -0.013 0.000 0.967 158 R CB -1.032 29.284 30.300 0.026 0.000 0.862 158 R HN 0.255 nan 8.270 nan 0.000 0.436 159 L N 0.091 121.255 121.223 -0.099 0.000 2.109 159 L HA -0.115 4.225 4.340 0.000 0.000 0.207 159 L C 2.136 178.831 176.870 -0.291 0.000 1.086 159 L CA 1.549 56.218 54.840 -0.285 0.000 0.760 159 L CB -0.875 40.946 42.059 -0.398 0.000 0.910 159 L HN 0.088 nan 8.230 nan 0.000 0.437 160 Y N 1.425 121.555 120.300 -0.283 0.000 2.165 160 Y HA -0.274 4.276 4.550 0.000 0.000 0.286 160 Y C 2.377 178.075 175.900 -0.337 0.000 1.155 160 Y CA 2.292 60.218 58.100 -0.290 0.000 1.164 160 Y CB -0.284 38.052 38.460 -0.207 0.000 0.978 160 Y HN 0.581 nan 8.280 nan 0.000 0.513 161 E N -0.511 119.496 120.200 -0.322 0.000 2.150 161 E HA -0.167 4.183 4.350 0.000 0.000 0.193 161 E C 2.185 178.530 176.600 -0.426 0.000 0.985 161 E CA 1.594 57.767 56.400 -0.378 0.000 0.814 161 E CB -0.580 29.012 29.700 -0.180 0.000 0.752 161 E HN 0.533 nan 8.360 nan 0.000 0.466 162 I N 1.021 121.356 120.570 -0.391 0.000 2.252 162 I HA -0.223 3.947 4.170 0.000 0.000 0.245 162 I C 2.189 177.906 176.117 -0.666 0.000 1.102 162 I CA 0.635 61.715 61.300 -0.367 0.000 1.385 162 I CB -0.163 37.673 38.000 -0.273 0.000 1.064 162 I HN 0.114 nan 8.210 nan 0.000 0.414 163 I N 0.639 120.635 120.570 -0.956 0.000 2.286 163 I HA -0.281 3.889 4.170 0.000 0.000 0.248 163 I C 2.457 177.902 176.117 -1.120 0.000 1.115 163 I CA 1.544 62.013 61.300 -1.386 0.000 1.392 163 I CB -1.332 36.073 38.000 -0.991 0.000 1.065 163 I HN 0.362 nan 8.210 nan 0.000 0.418 164 Q N -0.059 119.023 119.800 -1.198 0.000 2.368 164 Q HA -0.175 4.165 4.340 0.000 0.000 0.210 164 Q C 1.884 177.530 176.000 -0.589 0.000 0.982 164 Q CA 1.846 56.843 55.803 -1.343 0.000 0.884 164 Q CB -0.231 27.882 28.738 -1.041 0.000 0.933 164 Q HN 0.693 nan 8.270 nan 0.000 0.460 165 T N -3.527 110.812 114.554 -0.358 0.000 3.065 165 T HA -0.012 4.338 4.350 0.000 0.000 0.252 165 T C 0.112 174.932 174.700 0.200 0.000 1.099 165 T CA -0.483 61.583 62.100 -0.056 0.000 1.063 165 T CB 0.051 68.910 68.868 -0.014 0.000 0.948 165 T HN 0.077 nan 8.240 nan 0.000 0.506 166 W N 3.415 124.701 121.300 -0.024 0.000 2.210 166 W HA 0.425 5.085 4.660 0.000 0.000 0.330 166 W C 1.872 178.453 176.519 0.103 0.000 1.334 166 W CA -1.098 56.291 57.345 0.073 0.000 1.227 166 W CB 0.420 29.966 29.460 0.142 0.000 1.178 166 W HN 0.331 nan 8.180 nan 0.000 0.560 167 S N 1.138 117.006 115.700 0.279 0.000 2.400 167 S HA -0.273 4.197 4.470 0.000 0.000 0.232 167 S C 1.232 175.852 174.600 0.034 0.000 1.025 167 S CA 1.636 59.900 58.200 0.106 0.000 0.993 167 S CB -0.502 62.703 63.200 0.008 0.000 0.808 167 S HN 0.608 nan 8.310 nan 0.000 0.478 168 H N -0.767 118.365 119.070 0.103 0.000 2.539 168 H HA 0.331 4.887 4.556 0.000 0.000 0.267 168 H C 0.140 175.550 175.328 0.137 0.000 0.982 168 H CA 0.031 56.071 56.048 -0.014 0.000 1.146 168 H CB -0.223 29.369 29.762 -0.283 0.000 1.382 168 H HN 0.575 nan 8.280 nan 0.000 0.577 169 Y N 1.844 122.283 120.300 0.232 0.000 2.497 169 Y HA 0.188 4.738 4.550 0.000 0.000 0.334 169 Y C -0.140 175.816 175.900 0.094 0.000 1.199 169 Y CA -0.268 57.926 58.100 0.156 0.000 1.425 169 Y CB 0.475 38.970 38.460 0.058 0.000 1.291 169 Y HN -0.045 nan 8.280 nan 0.000 0.562 170 R N 4.911 124.991 120.500 -0.699 0.000 2.518 170 R HA 0.474 4.814 4.340 0.000 0.000 0.296 170 R C -0.434 175.511 176.300 -0.592 0.000 1.080 170 R CA -0.622 55.254 56.100 -0.374 0.000 0.922 170 R CB 1.295 31.530 30.300 -0.107 0.000 1.184 170 R HN 0.872 nan 8.270 nan 0.000 0.445 171 A N 0.000 122.677 122.820 -0.238 0.000 2.254 171 A HA 0.000 4.320 4.320 0.000 0.000 0.244 171 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 171 A CB 0.000 19.114 19.000 0.191 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486