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 3alt_1_A DATA FIRST_RESID 2 DATA SEQUENCE LTScPPLWTG FNGKcFRLFH NHLNFDNAEN AcRQFGLASC SGDELATGHL DATA SEQUENCE ASIHSAESQA FLTELVKTSL PDLITGGWAP QVYIGMKVGS TNSDQTWTDG DATA SEQUENCE SSVDYDGWVS GEPNNGPNSR GAIAAGDYSR GFWADVYSNN NFKYIcQLPC DATA SEQUENCE VHYTLE 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.836 176.870 -0.057 0.000 1.165 2 L CA 0.000 54.809 54.840 -0.051 0.000 0.813 2 L CB 0.000 42.043 42.059 -0.026 0.000 0.961 3 T N 0.568 115.089 114.554 -0.055 0.000 2.829 3 T HA 0.670 5.020 4.350 -0.001 0.000 0.282 3 T C -0.198 174.490 174.700 -0.020 0.000 0.990 3 T CA -0.601 61.470 62.100 -0.048 0.000 1.028 3 T CB 1.270 70.103 68.868 -0.058 0.000 0.951 3 T HN 0.577 nan 8.240 nan 0.000 0.460 4 S N 1.468 117.153 115.700 -0.025 0.000 2.429 4 S HA 0.653 5.122 4.470 -0.001 0.000 0.302 4 S C -0.347 174.238 174.600 -0.026 0.000 1.115 4 S CA -0.847 57.344 58.200 -0.014 0.000 1.095 4 S CB 0.104 63.296 63.200 -0.014 0.000 0.987 4 S HN 0.751 nan 8.310 nan 0.000 0.474 5 c N 3.049 121.649 118.600 0.000 0.000 2.889 5 c HA 0.744 5.314 4.570 -0.001 0.000 0.307 5 c C -2.191 171.905 174.090 0.010 0.000 1.251 5 c CA -1.273 55.052 56.329 -0.006 0.000 1.593 5 c CB 1.165 43.726 42.510 0.086 0.000 2.104 5 c HN 0.706 nan 8.230 nan 0.000 0.476 6 P HA 0.297 nan 4.420 nan 0.000 0.272 6 P C -2.664 174.729 177.300 0.154 0.000 1.240 6 P CA -0.797 62.309 63.100 0.011 0.000 0.791 6 P CB -0.493 31.144 31.700 -0.105 0.000 0.978 7 P HA 0.030 nan 4.420 nan 0.000 0.265 7 P C 0.521 177.950 177.300 0.215 0.000 1.187 7 P CA 0.569 63.756 63.100 0.145 0.000 0.766 7 P CB 0.072 31.834 31.700 0.103 0.000 0.820 8 L N -2.936 118.351 121.223 0.106 0.000 4.982 8 L HA -0.234 4.106 4.340 -0.001 0.000 0.402 8 L C 0.011 176.801 176.870 -0.133 0.000 0.863 8 L CA 0.816 55.637 54.840 -0.032 0.000 1.876 8 L CB -1.708 40.290 42.059 -0.102 0.000 1.554 8 L HN 0.419 nan 8.230 nan 0.000 0.603 9 W N -0.112 121.155 121.300 -0.055 0.000 2.509 9 W HA 0.663 5.325 4.660 0.003 0.000 0.351 9 W C 0.688 177.224 176.519 0.029 0.000 1.107 9 W CA -0.213 57.108 57.345 -0.040 0.000 1.264 9 W CB 1.339 30.764 29.460 -0.059 0.000 1.312 9 W HN -0.301 nan 8.180 nan 0.000 0.608 10 T N 0.840 115.600 114.554 0.342 0.000 2.881 10 T HA 0.644 4.993 4.350 -0.001 0.000 0.290 10 T C -0.380 174.564 174.700 0.405 0.000 1.000 10 T CA -0.506 61.784 62.100 0.317 0.000 0.978 10 T CB 0.544 69.584 68.868 0.286 0.000 0.997 10 T HN 0.613 nan 8.240 nan 0.000 0.443 11 G N 2.650 111.603 108.800 0.254 0.000 2.371 11 G HA2 0.682 4.641 3.960 -0.001 0.000 0.326 11 G HA3 0.682 4.641 3.960 -0.001 0.000 0.326 11 G C -1.611 173.340 174.900 0.084 0.000 1.127 11 G CA -0.538 44.671 45.100 0.182 0.000 0.885 11 G HN 0.649 nan 8.290 nan 0.000 0.477 12 F N 2.394 122.273 119.950 -0.119 0.000 2.653 12 F HA 0.423 4.949 4.527 -0.001 0.000 0.327 12 F C 0.405 176.136 175.800 -0.114 0.000 1.195 12 F CA -0.792 56.996 58.000 -0.353 0.000 0.993 12 F CB 1.432 39.797 39.000 -1.058 0.000 1.259 12 F HN 0.595 nan 8.300 nan 0.000 0.478 13 N N 4.420 122.735 118.700 -0.641 0.000 2.754 13 N HA -0.194 4.545 4.740 -0.001 0.000 0.248 13 N C 0.793 176.189 175.510 -0.190 0.000 1.093 13 N CA 1.218 53.975 53.050 -0.488 0.000 0.699 13 N CB -0.863 37.300 38.487 -0.540 0.000 1.016 13 N HN 1.619 nan 8.380 nan 0.000 0.552 14 G N -0.713 108.000 108.800 -0.145 0.000 2.159 14 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.256 14 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.256 14 G C -0.031 174.817 174.900 -0.087 0.000 0.977 14 G CA 1.043 46.085 45.100 -0.096 0.000 0.652 14 G HN 0.548 nan 8.290 nan 0.000 0.531 15 K N -0.798 119.562 120.400 -0.067 0.000 2.259 15 K HA 0.665 4.985 4.320 -0.001 0.000 0.249 15 K C -0.496 175.957 176.600 -0.245 0.000 0.942 15 K CA -0.683 55.480 56.287 -0.206 0.000 0.816 15 K CB 2.048 34.381 32.500 -0.278 0.000 1.155 15 K HN 0.122 nan 8.250 nan 0.000 0.428 16 c N 2.634 121.012 118.600 -0.370 0.000 2.322 16 c HA 0.585 5.155 4.570 -0.001 0.000 0.324 16 c C -0.786 173.260 174.090 -0.073 0.000 1.284 16 c CA -0.860 55.397 56.329 -0.121 0.000 1.606 16 c CB -0.864 41.571 42.510 -0.125 0.000 2.251 16 c HN 0.621 nan 8.230 nan 0.000 0.502 17 F N 1.758 121.988 119.950 0.468 0.000 2.598 17 F HA 0.797 5.325 4.527 0.001 0.000 0.327 17 F C 0.313 176.178 175.800 0.108 0.000 1.057 17 F CA -0.886 57.358 58.000 0.407 0.000 0.957 17 F CB 1.267 40.432 39.000 0.276 0.000 1.278 17 F HN 0.407 nan 8.300 nan 0.000 0.484 18 R N 1.333 121.770 120.500 -0.105 0.000 2.594 18 R HA 0.601 4.941 4.340 -0.001 0.000 0.265 18 R C -2.346 173.574 176.300 -0.633 0.000 1.070 18 R CA -0.915 54.734 56.100 -0.752 0.000 0.909 18 R CB 1.954 31.101 30.300 -1.923 0.000 1.243 18 R HN 0.667 nan 8.270 nan 0.000 0.455 19 L N 4.280 125.084 121.223 -0.699 0.000 2.272 19 L HA 0.543 4.883 4.340 -0.001 0.000 0.289 19 L C -1.663 174.670 176.870 -0.894 0.000 1.032 19 L CA 0.113 54.574 54.840 -0.632 0.000 0.810 19 L CB 0.821 42.572 42.059 -0.513 0.000 1.205 19 L HN 0.498 nan 8.230 nan 0.000 0.422 20 F N 4.124 123.667 119.950 -0.678 0.000 2.443 20 F HA 0.407 4.933 4.527 -0.002 0.000 0.335 20 F C 1.334 176.803 175.800 -0.552 0.000 1.104 20 F CA -0.315 57.318 58.000 -0.610 0.000 1.013 20 F CB 1.261 39.739 39.000 -0.869 0.000 1.136 20 F HN 0.551 nan 8.300 nan 0.000 0.470 21 H N 0.686 119.724 119.070 -0.053 0.000 2.562 21 H HA 0.053 4.609 4.556 -0.001 0.000 0.267 21 H C 0.142 175.548 175.328 0.131 0.000 0.959 21 H CA 0.106 56.149 56.048 -0.009 0.000 1.204 21 H CB 0.276 30.039 29.762 0.001 0.000 1.430 21 H HN 0.495 nan 8.280 nan 0.000 0.545 22 N N 1.507 120.391 118.700 0.306 0.000 2.530 22 N HA -0.060 4.679 4.740 -0.001 0.000 0.273 22 N C -0.700 175.067 175.510 0.429 0.000 1.173 22 N CA -0.133 53.150 53.050 0.389 0.000 0.967 22 N CB 0.625 39.298 38.487 0.310 0.000 1.109 22 N HN 0.093 nan 8.380 nan 0.000 0.453 23 H N 0.695 119.914 119.070 0.250 0.000 2.668 23 H HA 0.469 5.025 4.556 -0.001 0.000 0.303 23 H C -0.355 175.104 175.328 0.220 0.000 1.074 23 H CA -0.425 55.782 56.048 0.265 0.000 1.406 23 H CB 0.705 30.591 29.762 0.207 0.000 1.442 23 H HN 0.338 nan 8.280 nan 0.000 0.482 24 L N 2.800 124.207 121.223 0.306 0.000 2.371 24 L HA 0.283 4.622 4.340 -0.001 0.000 0.262 24 L C 0.400 177.372 176.870 0.171 0.000 1.006 24 L CA -0.912 54.014 54.840 0.144 0.000 0.818 24 L CB 1.655 43.686 42.059 -0.047 0.000 1.354 24 L HN 0.850 nan 8.230 nan 0.000 0.415 25 N N 0.083 118.832 118.700 0.081 0.000 2.317 25 N HA -0.003 4.736 4.740 -0.001 0.000 0.245 25 N C 0.896 176.352 175.510 -0.090 0.000 1.294 25 N CA -0.387 52.716 53.050 0.089 0.000 0.924 25 N CB 0.773 39.285 38.487 0.042 0.000 1.186 25 N HN 0.496 nan 8.380 nan 0.000 0.495 26 F N 0.502 120.203 119.950 -0.416 0.000 2.069 26 F HA -0.203 4.324 4.527 -0.001 0.000 0.298 26 F C 1.778 177.350 175.800 -0.380 0.000 1.113 26 F CA 1.739 59.301 58.000 -0.730 0.000 1.214 26 F CB -0.228 38.363 39.000 -0.682 0.000 0.978 26 F HN 0.489 nan 8.300 nan 0.000 0.474 27 D N 0.011 120.367 120.400 -0.073 0.000 2.144 27 D HA -0.188 4.451 4.640 -0.001 0.000 0.199 27 D C 1.807 177.983 176.300 -0.207 0.000 0.984 27 D CA 1.645 55.580 54.000 -0.109 0.000 0.834 27 D CB -0.669 40.127 40.800 -0.007 0.000 0.955 27 D HN 0.470 nan 8.370 nan 0.000 0.465 28 N N 0.049 118.633 118.700 -0.194 0.000 2.331 28 N HA -0.024 4.716 4.740 -0.001 0.000 0.180 28 N C 1.661 176.967 175.510 -0.340 0.000 1.019 28 N CA 0.787 53.715 53.050 -0.203 0.000 0.881 28 N CB 0.134 38.543 38.487 -0.131 0.000 0.972 28 N HN 0.086 nan 8.380 nan 0.000 0.435 29 A N 1.214 123.743 122.820 -0.486 0.000 1.854 29 A HA -0.134 4.186 4.320 -0.001 0.000 0.214 29 A C 2.097 179.316 177.584 -0.610 0.000 1.192 29 A CA 1.271 52.831 52.037 -0.795 0.000 0.611 29 A CB -0.529 18.000 19.000 -0.786 0.000 0.832 29 A HN 0.212 nan 8.150 nan 0.000 0.442 30 E N 0.804 120.669 120.200 -0.557 0.000 2.130 30 E HA -0.212 4.137 4.350 -0.001 0.000 0.196 30 E C 1.893 178.349 176.600 -0.239 0.000 0.998 30 E CA 1.807 57.983 56.400 -0.373 0.000 0.806 30 E CB -0.386 29.063 29.700 -0.418 0.000 0.738 30 E HN 0.628 nan 8.360 nan 0.000 0.459 31 N N -0.499 118.053 118.700 -0.246 0.000 2.058 31 N HA -0.183 4.557 4.740 -0.001 0.000 0.191 31 N C 1.743 177.131 175.510 -0.205 0.000 1.037 31 N CA 1.497 54.432 53.050 -0.192 0.000 0.848 31 N CB -0.253 38.135 38.487 -0.165 0.000 1.021 31 N HN 0.303 nan 8.380 nan 0.000 0.422 32 A N 0.910 123.584 122.820 -0.242 0.000 1.917 32 A HA -0.196 4.124 4.320 -0.001 0.000 0.219 32 A C 2.692 180.186 177.584 -0.150 0.000 1.182 32 A CA 1.573 53.474 52.037 -0.226 0.000 0.633 32 A CB -1.038 17.812 19.000 -0.251 0.000 0.819 32 A HN 0.556 nan 8.150 nan 0.000 0.448 33 c N -1.080 117.502 118.600 -0.031 0.000 2.432 33 c HA -0.023 4.546 4.570 -0.001 0.000 0.280 33 c C 2.588 176.719 174.090 0.068 0.000 1.353 33 c CA 0.849 57.297 56.329 0.198 0.000 1.766 33 c CB -1.414 41.215 42.510 0.199 0.000 1.924 33 c HN 0.564 nan 8.230 nan 0.000 0.509 34 R N 0.681 121.108 120.500 -0.122 0.000 2.307 34 R HA -0.042 4.297 4.340 -0.001 0.000 0.199 34 R C 1.873 178.049 176.300 -0.208 0.000 1.000 34 R CA 0.488 56.477 56.100 -0.185 0.000 1.023 34 R CB -0.136 30.047 30.300 -0.195 0.000 0.908 34 R HN 0.583 nan 8.270 nan 0.000 0.473 35 Q N -0.232 119.367 119.800 -0.334 0.000 2.435 35 Q HA 0.020 4.359 4.340 -0.001 0.000 0.207 35 Q C -0.290 175.368 176.000 -0.570 0.000 0.956 35 Q CA 0.785 56.297 55.803 -0.485 0.000 0.917 35 Q CB 0.199 28.551 28.738 -0.645 0.000 0.997 35 Q HN 0.165 nan 8.270 nan 0.000 0.497 36 F N -0.193 119.751 119.950 -0.011 0.000 2.420 36 F HA 0.632 5.158 4.527 -0.002 0.000 0.342 36 F C 1.020 176.772 175.800 -0.079 0.000 1.113 36 F CA -0.750 57.241 58.000 -0.015 0.000 1.059 36 F CB 1.623 40.653 39.000 0.049 0.000 1.128 36 F HN -0.169 nan 8.300 nan 0.000 0.475 37 G N 2.285 111.123 108.800 0.064 0.000 3.022 37 G HA2 0.656 4.616 3.960 -0.001 0.000 0.284 37 G HA3 0.656 4.616 3.960 -0.001 0.000 0.284 37 G C -2.247 172.629 174.900 -0.040 0.000 1.375 37 G CA -0.741 44.351 45.100 -0.012 0.000 0.902 37 G HN 0.544 nan 8.290 nan 0.000 0.538 38 L N 0.097 121.292 121.223 -0.047 0.000 2.386 38 L HA 0.828 5.168 4.340 -0.001 0.000 0.271 38 L C -0.728 176.116 176.870 -0.042 0.000 0.993 38 L CA -0.733 54.073 54.840 -0.057 0.000 0.819 38 L CB 1.392 43.409 42.059 -0.069 0.000 1.294 38 L HN 0.922 nan 8.230 nan 0.000 0.414 39 A N 2.543 125.340 122.820 -0.038 0.000 2.486 39 A HA 0.641 4.961 4.320 -0.001 0.000 0.300 39 A C -0.259 177.312 177.584 -0.022 0.000 1.048 39 A CA -0.269 51.752 52.037 -0.027 0.000 0.696 39 A CB 1.674 20.662 19.000 -0.021 0.000 1.278 39 A HN 0.823 nan 8.150 nan 0.000 0.405 40 S N 0.084 115.775 115.700 -0.015 0.000 2.573 40 S HA 0.100 4.569 4.470 -0.001 0.000 0.277 40 S C 1.115 175.711 174.600 -0.005 0.000 1.346 40 S CA 0.253 58.449 58.200 -0.008 0.000 1.034 40 S CB 0.179 63.376 63.200 -0.005 0.000 0.879 40 S HN 0.915 nan 8.310 nan 0.000 0.528 41 C N 1.902 121.202 119.300 -0.001 0.000 2.437 41 C HA 0.020 4.479 4.460 -0.001 0.000 0.283 41 C C 2.799 177.789 174.990 -0.001 0.000 1.424 41 C CA 0.596 59.614 59.018 0.000 0.000 1.782 41 C CB -2.036 25.706 27.740 0.004 0.000 1.833 41 C HN 1.007 nan 8.230 nan 0.000 0.532 42 S N -0.231 115.468 115.700 -0.001 0.000 2.603 42 S HA 0.376 4.846 4.470 -0.001 0.000 0.220 42 S C 1.457 176.055 174.600 -0.003 0.000 0.967 42 S CA 0.931 59.130 58.200 -0.001 0.000 0.920 42 S CB -0.144 63.055 63.200 -0.001 0.000 0.773 42 S HN 0.936 nan 8.310 nan 0.000 0.529 43 G N 0.994 109.791 108.800 -0.005 0.000 2.253 43 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.209 43 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.209 43 G C -0.602 174.293 174.900 -0.009 0.000 0.997 43 G CA -0.190 44.906 45.100 -0.006 0.000 0.640 43 G HN 0.526 nan 8.290 nan 0.000 0.496 44 D N 1.521 121.915 120.400 -0.009 0.000 2.383 44 D HA 0.444 5.084 4.640 -0.001 0.000 0.252 44 D C 0.596 176.887 176.300 -0.014 0.000 1.166 44 D CA 0.109 54.103 54.000 -0.011 0.000 0.879 44 D CB 1.428 42.223 40.800 -0.009 0.000 1.164 44 D HN 0.583 nan 8.370 nan 0.000 0.462 45 E N 2.261 122.451 120.200 -0.017 0.000 2.265 45 E HA 0.066 4.416 4.350 -0.001 0.000 0.272 45 E C 0.094 176.681 176.600 -0.020 0.000 1.067 45 E CA -0.049 56.338 56.400 -0.021 0.000 0.900 45 E CB 0.368 30.053 29.700 -0.024 0.000 1.017 45 E HN 0.447 nan 8.360 nan 0.000 0.431 46 L N 3.281 124.490 121.223 -0.024 0.000 2.357 46 L HA 0.441 4.780 4.340 -0.001 0.000 0.211 46 L C 0.746 177.604 176.870 -0.020 0.000 1.075 46 L CA 0.476 55.303 54.840 -0.023 0.000 0.830 46 L CB 0.049 42.089 42.059 -0.030 0.000 0.996 46 L HN 0.627 nan 8.230 nan 0.000 0.467 47 A N -1.109 121.697 122.820 -0.023 0.000 2.588 47 A HA 0.753 5.072 4.320 -0.001 0.000 0.290 47 A C -0.974 176.593 177.584 -0.027 0.000 1.136 47 A CA -0.401 51.629 52.037 -0.012 0.000 0.681 47 A CB 1.261 20.257 19.000 -0.007 0.000 1.282 47 A HN -0.085 nan 8.150 nan 0.000 0.421 48 T N 0.129 114.663 114.554 -0.032 0.000 2.907 48 T HA 0.654 5.004 4.350 -0.001 0.000 0.292 48 T C 0.678 175.284 174.700 -0.157 0.000 1.043 48 T CA 0.111 62.144 62.100 -0.111 0.000 1.003 48 T CB 1.652 70.409 68.868 -0.184 0.000 1.084 48 T HN 1.351 nan 8.240 nan 0.000 0.483 49 G N 0.634 109.360 108.800 -0.123 0.000 2.583 49 G HA2 0.453 4.412 3.960 -0.001 0.000 0.275 49 G HA3 0.453 4.412 3.960 -0.001 0.000 0.275 49 G C -0.822 173.849 174.900 -0.383 0.000 1.342 49 G CA -0.055 45.002 45.100 -0.072 0.000 1.030 49 G HN 0.772 nan 8.290 nan 0.000 0.520 50 H N -1.603 117.554 119.070 0.145 0.000 3.120 50 H HA 0.079 4.634 4.556 -0.002 0.000 0.314 50 H C -0.369 175.050 175.328 0.152 0.000 1.151 50 H CA -0.712 55.402 56.048 0.111 0.000 1.404 50 H CB 0.560 30.381 29.762 0.098 0.000 2.031 50 H HN 0.377 nan 8.280 nan 0.000 0.513 51 L N 1.701 123.069 121.223 0.240 0.000 2.605 51 L HA 0.019 4.358 4.340 -0.001 0.000 0.296 51 L C 1.254 178.283 176.870 0.265 0.000 1.255 51 L CA 0.251 55.233 54.840 0.237 0.000 0.879 51 L CB 0.079 42.212 42.059 0.124 0.000 1.124 51 L HN 0.696 nan 8.230 nan 0.000 0.507 52 A N 3.337 126.319 122.820 0.271 0.000 2.561 52 A HA 0.286 4.606 4.320 -0.001 0.000 0.234 52 A C 0.474 178.036 177.584 -0.037 0.000 1.055 52 A CA 0.227 52.405 52.037 0.234 0.000 0.756 52 A CB 0.044 19.234 19.000 0.317 0.000 0.986 52 A HN 0.790 nan 8.150 nan 0.000 0.505 53 S N 1.000 116.519 115.700 -0.302 0.000 2.621 53 S HA 0.823 5.293 4.470 -0.001 0.000 0.302 53 S C -0.555 173.485 174.600 -0.934 0.000 1.093 53 S CA -0.685 56.729 58.200 -1.311 0.000 1.017 53 S CB 1.223 63.510 63.200 -1.522 0.000 1.077 53 S HN 0.577 nan 8.310 nan 0.000 0.517 54 I N 1.360 121.196 120.570 -1.224 0.000 2.478 54 I HA 0.347 4.517 4.170 -0.001 0.000 0.287 54 I C -0.682 175.234 176.117 -0.335 0.000 1.042 54 I CA -0.532 60.531 61.300 -0.395 0.000 1.067 54 I CB 1.962 40.045 38.000 0.138 0.000 1.233 54 I HN 0.854 nan 8.210 nan 0.000 0.431 55 H N 2.853 121.979 119.070 0.093 0.000 2.674 55 H HA 0.311 4.866 4.556 -0.000 0.000 0.274 55 H C -0.223 175.106 175.328 0.002 0.000 1.121 55 H CA -0.143 55.983 56.048 0.130 0.000 1.132 55 H CB 0.723 30.532 29.762 0.078 0.000 1.606 55 H HN 0.598 nan 8.280 nan 0.000 0.558 56 S N -1.304 114.244 115.700 -0.253 0.000 2.565 56 S HA 0.486 4.955 4.470 -0.001 0.000 0.274 56 S C 0.808 174.939 174.600 -0.782 0.000 1.144 56 S CA -0.458 57.484 58.200 -0.430 0.000 0.849 56 S CB 1.077 64.229 63.200 -0.080 0.000 1.103 56 S HN 0.073 nan 8.310 nan 0.000 0.455 57 A N 0.843 123.285 122.820 -0.629 0.000 2.024 57 A HA -0.032 4.287 4.320 -0.001 0.000 0.220 57 A C 1.700 179.209 177.584 -0.125 0.000 1.164 57 A CA 2.088 53.944 52.037 -0.300 0.000 0.643 57 A CB -0.980 18.007 19.000 -0.021 0.000 0.806 57 A HN 0.863 nan 8.150 nan 0.000 0.451 58 E N -0.322 119.843 120.200 -0.059 0.000 2.072 58 E HA -0.044 4.305 4.350 -0.001 0.000 0.190 58 E C 2.319 178.883 176.600 -0.060 0.000 0.982 58 E CA 1.199 57.633 56.400 0.057 0.000 0.803 58 E CB -0.312 29.531 29.700 0.237 0.000 0.755 58 E HN 0.487 nan 8.360 nan 0.000 0.453 59 S N 0.634 116.333 115.700 -0.001 0.000 2.370 59 S HA -0.256 4.214 4.470 -0.001 0.000 0.226 59 S C 1.994 176.483 174.600 -0.184 0.000 1.033 59 S CA 1.620 59.762 58.200 -0.096 0.000 1.011 59 S CB -0.266 62.972 63.200 0.063 0.000 0.852 59 S HN 0.216 nan 8.310 nan 0.000 0.457 60 Q N 1.628 121.354 119.800 -0.125 0.000 2.084 60 Q HA 0.049 4.388 4.340 -0.001 0.000 0.202 60 Q C 1.973 177.864 176.000 -0.183 0.000 0.978 60 Q CA 1.857 57.623 55.803 -0.061 0.000 0.844 60 Q CB -0.660 28.137 28.738 0.098 0.000 0.898 60 Q HN 0.448 nan 8.270 nan 0.000 0.426 61 A N -0.389 122.326 122.820 -0.175 0.000 1.930 61 A HA -0.080 4.240 4.320 -0.001 0.000 0.217 61 A C 2.004 179.449 177.584 -0.232 0.000 1.175 61 A CA 1.156 53.083 52.037 -0.183 0.000 0.627 61 A CB -0.949 17.993 19.000 -0.098 0.000 0.815 61 A HN 0.618 nan 8.150 nan 0.000 0.443 62 F N 0.469 120.122 119.950 -0.494 0.000 2.146 62 F HA -0.097 4.430 4.527 -0.001 0.000 0.298 62 F C 1.783 177.297 175.800 -0.477 0.000 1.096 62 F CA 1.624 59.261 58.000 -0.604 0.000 1.275 62 F CB -0.124 38.148 39.000 -1.213 0.000 1.008 62 F HN 0.127 nan 8.300 nan 0.000 0.480 63 L N -0.195 120.596 121.223 -0.720 0.000 2.109 63 L HA -0.171 4.169 4.340 -0.001 0.000 0.207 63 L C 2.368 178.919 176.870 -0.532 0.000 1.086 63 L CA 1.546 55.934 54.840 -0.753 0.000 0.760 63 L CB -1.126 40.641 42.059 -0.488 0.000 0.910 63 L HN 0.159 nan 8.230 nan 0.000 0.437 64 T N -0.835 113.483 114.554 -0.393 0.000 2.684 64 T HA -0.285 4.065 4.350 -0.001 0.000 0.267 64 T C 1.764 176.278 174.700 -0.310 0.000 1.036 64 T CA 1.698 63.610 62.100 -0.314 0.000 1.148 64 T CB -0.169 68.517 68.868 -0.304 0.000 0.863 64 T HN 0.354 nan 8.240 nan 0.000 0.436 65 E N 0.132 120.126 120.200 -0.343 0.000 2.204 65 E HA -0.070 4.280 4.350 -0.001 0.000 0.194 65 E C 2.055 178.466 176.600 -0.316 0.000 0.989 65 E CA 0.403 56.638 56.400 -0.275 0.000 0.824 65 E CB -0.106 29.465 29.700 -0.215 0.000 0.756 65 E HN 0.283 nan 8.360 nan 0.000 0.477 66 L N -0.029 120.898 121.223 -0.494 0.000 2.056 66 L HA -0.110 4.229 4.340 -0.001 0.000 0.207 66 L C 2.061 178.732 176.870 -0.332 0.000 1.078 66 L CA 1.256 55.809 54.840 -0.479 0.000 0.749 66 L CB -0.265 41.337 42.059 -0.761 0.000 0.901 66 L HN -0.009 nan 8.230 nan 0.000 0.433 67 V N -0.240 119.482 119.914 -0.320 0.000 2.307 67 V HA -0.252 3.867 4.120 -0.001 0.000 0.245 67 V C 2.575 178.561 176.094 -0.180 0.000 1.045 67 V CA 1.981 64.136 62.300 -0.242 0.000 1.024 67 V CB -0.592 31.097 31.823 -0.224 0.000 0.651 67 V HN 0.431 nan 8.190 nan 0.000 0.449 68 K N 0.423 120.721 120.400 -0.171 0.000 2.026 68 K HA -0.174 4.145 4.320 -0.001 0.000 0.208 68 K C 2.254 178.792 176.600 -0.103 0.000 1.048 68 K CA 1.984 58.197 56.287 -0.123 0.000 0.929 68 K CB -0.566 31.864 32.500 -0.116 0.000 0.713 68 K HN 0.696 nan 8.250 nan 0.000 0.439 69 T N -1.536 112.948 114.554 -0.117 0.000 2.915 69 T HA -0.040 4.309 4.350 -0.001 0.000 0.269 69 T C 1.956 176.612 174.700 -0.074 0.000 1.071 69 T CA 1.476 63.523 62.100 -0.088 0.000 1.132 69 T CB -0.052 68.763 68.868 -0.089 0.000 0.878 69 T HN -0.057 nan 8.240 nan 0.000 0.479 70 S N 0.557 116.204 115.700 -0.088 0.000 2.478 70 S HA 0.327 4.797 4.470 -0.001 0.000 0.222 70 S C 0.459 175.064 174.600 0.008 0.000 1.008 70 S CA 0.039 58.212 58.200 -0.045 0.000 0.928 70 S CB 0.028 63.181 63.200 -0.079 0.000 0.781 70 S HN 0.286 nan 8.310 nan 0.000 0.518 71 L N 1.690 122.897 121.223 -0.027 0.000 3.059 71 L HA 0.350 4.689 4.340 -0.001 0.000 0.298 71 L C -1.943 174.915 176.870 -0.021 0.000 1.304 71 L CA -1.505 53.331 54.840 -0.007 0.000 0.855 71 L CB 1.031 43.066 42.059 -0.040 0.000 1.266 71 L HN -0.037 nan 8.230 nan 0.000 0.572 72 P HA -0.082 nan 4.420 nan 0.000 0.221 72 P C 0.534 177.825 177.300 -0.015 0.000 1.150 72 P CA 1.088 64.173 63.100 -0.025 0.000 0.800 72 P CB 0.582 32.267 31.700 -0.026 0.000 0.787 73 D N -0.731 119.666 120.400 -0.006 0.000 2.347 73 D HA 0.071 4.710 4.640 -0.001 0.000 0.213 73 D C 1.782 178.086 176.300 0.006 0.000 0.985 73 D CA 0.495 54.495 54.000 -0.000 0.000 0.879 73 D CB -0.125 40.677 40.800 0.002 0.000 0.919 73 D HN 0.246 nan 8.370 nan 0.000 0.526 74 L N 0.362 121.589 121.223 0.006 0.000 2.567 74 L HA 0.107 4.447 4.340 -0.001 0.000 0.225 74 L C 0.391 177.263 176.870 0.003 0.000 1.119 74 L CA -0.123 54.724 54.840 0.012 0.000 0.871 74 L CB 0.321 42.392 42.059 0.019 0.000 1.036 74 L HN -0.119 nan 8.230 nan 0.000 0.459 75 I N 1.871 122.437 120.570 -0.007 0.000 2.664 75 I HA -0.021 4.148 4.170 -0.001 0.000 0.284 75 I C 1.130 177.248 176.117 0.002 0.000 1.154 75 I CA 0.694 61.988 61.300 -0.010 0.000 1.402 75 I CB -0.235 37.752 38.000 -0.021 0.000 1.395 75 I HN 0.177 nan 8.210 nan 0.000 0.545 76 T N 2.087 116.648 114.554 0.012 0.000 2.880 76 T HA 0.533 4.882 4.350 -0.001 0.000 0.279 76 T C 1.104 175.814 174.700 0.017 0.000 0.990 76 T CA -0.183 61.929 62.100 0.020 0.000 0.938 76 T CB 1.581 70.471 68.868 0.036 0.000 1.206 76 T HN 0.620 nan 8.240 nan 0.000 0.573 77 G N -1.316 107.495 108.800 0.018 0.000 3.141 77 G HA2 0.487 4.447 3.960 -0.001 0.000 0.218 77 G HA3 0.487 4.447 3.960 -0.001 0.000 0.218 77 G C 0.597 175.506 174.900 0.016 0.000 1.170 77 G CA 0.062 45.171 45.100 0.015 0.000 0.769 77 G HN 0.999 nan 8.290 nan 0.000 0.546 78 G N -0.382 108.430 108.800 0.019 0.000 3.134 78 G HA2 0.398 4.358 3.960 -0.001 0.000 0.158 78 G HA3 0.398 4.358 3.960 -0.001 0.000 0.158 78 G C 0.511 175.412 174.900 0.001 0.000 1.334 78 G CA -0.553 44.539 45.100 -0.013 0.000 1.001 78 G HN 0.221 nan 8.290 nan 0.000 0.600 79 W N 0.670 121.991 121.300 0.036 0.000 2.630 79 W HA 0.544 5.204 4.660 -0.001 0.000 0.271 79 W C 1.688 178.206 176.519 -0.001 0.000 1.244 79 W CA 0.380 57.765 57.345 0.067 0.000 1.353 79 W CB -0.187 29.302 29.460 0.048 0.000 1.080 79 W HN 0.438 nan 8.180 nan 0.000 0.594 80 A N 2.870 125.813 122.820 0.205 0.000 2.462 80 A HA 0.306 4.625 4.320 -0.001 0.000 0.243 80 A C -2.280 175.317 177.584 0.021 0.000 1.076 80 A CA -1.027 51.045 52.037 0.059 0.000 0.773 80 A CB -0.519 18.511 19.000 0.051 0.000 1.010 80 A HN -0.145 nan 8.150 nan 0.000 0.493 81 P HA 0.267 nan 4.420 nan 0.000 0.285 81 P C -1.034 176.149 177.300 -0.195 0.000 1.259 81 P CA -0.203 62.830 63.100 -0.113 0.000 0.794 81 P CB 0.790 32.427 31.700 -0.105 0.000 0.940 82 Q N 1.061 120.611 119.800 -0.417 0.000 2.241 82 Q HA 0.597 4.937 4.340 -0.001 0.000 0.254 82 Q C -0.761 174.803 176.000 -0.727 0.000 0.917 82 Q CA -0.966 54.489 55.803 -0.579 0.000 0.919 82 Q CB 1.677 29.902 28.738 -0.854 0.000 1.237 82 Q HN 0.201 nan 8.270 nan 0.000 0.434 83 V N 2.467 122.143 119.914 -0.395 0.000 2.623 83 V HA 0.214 4.334 4.120 -0.001 0.000 0.304 83 V C -1.096 174.988 176.094 -0.016 0.000 1.054 83 V CA -0.973 61.200 62.300 -0.212 0.000 0.882 83 V CB 1.159 32.888 31.823 -0.156 0.000 1.002 83 V HN 0.650 nan 8.190 nan 0.000 0.424 84 Y N 5.131 125.568 120.300 0.228 0.000 2.610 84 Y HA 0.399 4.948 4.550 -0.001 0.000 0.332 84 Y C 0.676 176.695 175.900 0.198 0.000 1.201 84 Y CA 0.028 58.297 58.100 0.282 0.000 1.465 84 Y CB 0.483 39.139 38.460 0.327 0.000 1.283 84 Y HN 0.615 nan 8.280 nan 0.000 0.563 85 I N -1.489 119.327 120.570 0.409 0.000 3.170 85 I HA 0.711 4.881 4.170 -0.001 0.000 0.312 85 I C 1.052 177.414 176.117 0.410 0.000 1.085 85 I CA -1.339 60.135 61.300 0.289 0.000 0.999 85 I CB 1.906 39.965 38.000 0.097 0.000 1.233 85 I HN 0.544 nan 8.210 nan 0.000 0.467 86 G N 1.760 110.837 108.800 0.462 0.000 3.295 86 G HA2 0.166 4.126 3.960 -0.001 0.000 0.231 86 G HA3 0.166 4.126 3.960 -0.001 0.000 0.231 86 G C 0.173 175.376 174.900 0.506 0.000 1.277 86 G CA -0.095 45.334 45.100 0.549 0.000 1.013 86 G HN 0.515 nan 8.290 nan 0.000 0.509 87 M N 0.610 120.311 119.600 0.169 0.000 2.146 87 M HA 0.529 5.008 4.480 -0.001 0.000 0.357 87 M C -0.483 175.699 176.300 -0.197 0.000 1.261 87 M CA -0.491 54.583 55.300 -0.378 0.000 1.106 87 M CB 0.785 32.933 32.600 -0.753 0.000 1.612 87 M HN -0.125 nan 8.290 nan 0.000 0.470 88 K N 4.067 124.338 120.400 -0.216 0.000 2.394 88 K HA 0.606 4.925 4.320 -0.001 0.000 0.260 88 K C -1.510 175.011 176.600 -0.131 0.000 0.967 88 K CA -0.672 55.494 56.287 -0.201 0.000 0.855 88 K CB 1.756 34.172 32.500 -0.140 0.000 1.101 88 K HN 0.563 nan 8.250 nan 0.000 0.433 89 V N 2.904 122.749 119.914 -0.116 0.000 2.407 89 V HA 0.398 4.517 4.120 -0.001 0.000 0.278 89 V C 0.833 176.863 176.094 -0.107 0.000 1.037 89 V CA -0.438 61.804 62.300 -0.098 0.000 0.900 89 V CB 1.265 33.011 31.823 -0.128 0.000 0.983 89 V HN 0.970 nan 8.190 nan 0.000 0.459 90 G N 2.675 111.426 108.800 -0.081 0.000 2.829 90 G HA2 0.223 4.182 3.960 -0.001 0.000 0.173 90 G HA3 0.223 4.182 3.960 -0.001 0.000 0.173 90 G C 1.159 176.021 174.900 -0.062 0.000 1.476 90 G CA 0.408 45.469 45.100 -0.066 0.000 1.072 90 G HN 0.588 nan 8.290 nan 0.000 0.577 91 S N -0.429 115.244 115.700 -0.045 0.000 2.419 91 S HA 0.011 4.480 4.470 -0.001 0.000 0.233 91 S C 1.162 175.734 174.600 -0.046 0.000 1.016 91 S CA 1.575 59.751 58.200 -0.039 0.000 0.974 91 S CB -0.397 62.787 63.200 -0.027 0.000 0.786 91 S HN 0.942 nan 8.310 nan 0.000 0.492 92 T N -1.039 113.485 114.554 -0.051 0.000 2.901 92 T HA 0.438 4.788 4.350 -0.001 0.000 0.293 92 T C 0.351 175.005 174.700 -0.077 0.000 1.084 92 T CA -0.958 61.108 62.100 -0.057 0.000 1.008 92 T CB 1.104 69.947 68.868 -0.042 0.000 1.170 92 T HN -0.194 nan 8.240 nan 0.000 0.509 93 N N 1.213 119.855 118.700 -0.097 0.000 2.205 93 N HA -0.121 4.619 4.740 -0.001 0.000 0.186 93 N C 2.096 177.550 175.510 -0.094 0.000 1.015 93 N CA 1.693 54.663 53.050 -0.133 0.000 0.862 93 N CB -0.530 37.858 38.487 -0.165 0.000 0.986 93 N HN 0.824 nan 8.380 nan 0.000 0.429 94 S N -0.172 115.494 115.700 -0.056 0.000 2.474 94 S HA -0.038 4.432 4.470 -0.001 0.000 0.235 94 S C 0.189 174.783 174.600 -0.010 0.000 0.997 94 S CA 0.347 58.533 58.200 -0.023 0.000 0.949 94 S CB -0.091 63.102 63.200 -0.012 0.000 0.766 94 S HN 0.041 nan 8.310 nan 0.000 0.517 95 D N 2.825 123.210 120.400 -0.025 0.000 2.470 95 D HA 0.280 4.920 4.640 -0.001 0.000 0.226 95 D C -0.386 175.898 176.300 -0.028 0.000 1.196 95 D CA 0.334 54.322 54.000 -0.020 0.000 0.979 95 D CB 0.228 41.012 40.800 -0.027 0.000 1.059 95 D HN 0.563 nan 8.370 nan 0.000 0.515 96 Q N 0.774 120.566 119.800 -0.014 0.000 2.316 96 Q HA 0.507 4.846 4.340 -0.001 0.000 0.264 96 Q C -0.070 175.875 176.000 -0.092 0.000 0.987 96 Q CA -0.656 55.121 55.803 -0.042 0.000 0.852 96 Q CB 2.114 30.868 28.738 0.026 0.000 1.287 96 Q HN 0.349 nan 8.270 nan 0.000 0.448 97 T N -1.897 112.561 114.554 -0.161 0.000 2.896 97 T HA 0.631 4.980 4.350 -0.001 0.000 0.297 97 T C -1.165 173.395 174.700 -0.234 0.000 1.108 97 T CA -0.807 61.220 62.100 -0.122 0.000 1.004 97 T CB 0.980 69.844 68.868 -0.007 0.000 1.159 97 T HN 0.485 nan 8.240 nan 0.000 0.499 98 W N 1.071 122.411 121.300 0.065 0.000 2.496 98 W HA 0.424 5.084 4.660 -0.001 0.000 0.327 98 W C 1.925 178.454 176.519 0.016 0.000 1.086 98 W CA -0.442 56.930 57.345 0.045 0.000 1.222 98 W CB 1.784 31.274 29.460 0.049 0.000 1.304 98 W HN 1.025 nan 8.180 nan 0.000 0.547 99 T N -2.581 112.158 114.554 0.307 0.000 2.788 99 T HA -0.283 4.067 4.350 -0.001 0.000 0.268 99 T C 1.228 175.763 174.700 -0.275 0.000 1.044 99 T CA 1.815 63.997 62.100 0.137 0.000 1.139 99 T CB -0.305 68.715 68.868 0.253 0.000 0.867 99 T HN 0.531 nan 8.240 nan 0.000 0.454 100 D N 1.753 121.803 120.400 -0.584 0.000 2.392 100 D HA 0.115 4.755 4.640 -0.001 0.000 0.228 100 D C 1.718 177.892 176.300 -0.210 0.000 1.003 100 D CA 0.862 54.349 54.000 -0.854 0.000 0.917 100 D CB -1.076 39.476 40.800 -0.415 0.000 0.890 100 D HN 0.730 nan 8.370 nan 0.000 0.532 101 G N -0.122 108.674 108.800 -0.006 0.000 2.159 101 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.256 101 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.256 101 G C 0.458 175.442 174.900 0.139 0.000 0.977 101 G CA 0.638 45.785 45.100 0.079 0.000 0.652 101 G HN 0.825 nan 8.290 nan 0.000 0.531 102 S N -0.163 115.653 115.700 0.194 0.000 2.641 102 S HA 0.717 5.186 4.470 -0.001 0.000 0.261 102 S C 0.676 175.509 174.600 0.388 0.000 1.257 102 S CA 0.419 58.747 58.200 0.213 0.000 0.983 102 S CB 1.340 64.640 63.200 0.167 0.000 0.990 102 S HN 1.471 nan 8.310 nan 0.000 0.572 103 S N -0.236 115.668 115.700 0.340 0.000 2.585 103 S HA 0.463 4.933 4.470 -0.001 0.000 0.277 103 S C -0.326 174.639 174.600 0.609 0.000 1.241 103 S CA -1.004 57.424 58.200 0.380 0.000 1.041 103 S CB 0.950 64.285 63.200 0.224 0.000 0.987 103 S HN 0.617 nan 8.310 nan 0.000 0.512 104 V N 3.018 123.217 119.914 0.475 0.000 2.276 104 V HA 0.167 4.286 4.120 -0.001 0.000 0.249 104 V C 0.078 176.406 176.094 0.390 0.000 1.160 104 V CA -0.283 62.302 62.300 0.476 0.000 1.042 104 V CB -0.755 31.190 31.823 0.203 0.000 1.224 104 V HN 1.018 nan 8.190 nan 0.000 0.496 105 D N 1.648 122.331 120.400 0.471 0.000 2.431 105 D HA 0.075 4.714 4.640 -0.001 0.000 0.213 105 D C -0.092 176.457 176.300 0.416 0.000 1.130 105 D CA -0.171 54.047 54.000 0.364 0.000 0.834 105 D CB 0.170 41.159 40.800 0.315 0.000 0.985 105 D HN 0.484 nan 8.370 nan 0.000 0.504 106 Y N 0.811 121.308 120.300 0.328 0.000 2.386 106 Y HA 0.347 4.896 4.550 -0.001 0.000 0.334 106 Y C -1.522 174.515 175.900 0.228 0.000 1.002 106 Y CA -1.252 56.999 58.100 0.251 0.000 1.068 106 Y CB 1.792 40.409 38.460 0.260 0.000 1.203 106 Y HN -0.231 nan 8.280 nan 0.000 0.443 107 D N 4.248 124.378 120.400 -0.450 0.000 2.411 107 D HA 0.233 4.873 4.640 -0.001 0.000 0.225 107 D C 0.410 175.944 176.300 -1.276 0.000 1.156 107 D CA 0.060 53.731 54.000 -0.549 0.000 0.874 107 D CB 1.320 42.029 40.800 -0.152 0.000 1.034 107 D HN 0.926 nan 8.370 nan 0.000 0.502 108 G N 3.131 110.704 108.800 -2.045 0.000 3.337 108 G HA2 0.017 3.977 3.960 -0.001 0.000 0.246 108 G HA3 0.017 3.977 3.960 -0.001 0.000 0.246 108 G C 0.212 174.130 174.900 -1.635 0.000 1.131 108 G CA -0.584 43.182 45.100 -2.223 0.000 0.773 108 G HN 0.415 nan 8.290 nan 0.000 0.544 109 W N 0.577 121.399 121.300 -0.796 0.000 2.210 109 W HA 0.377 5.037 4.660 -0.001 0.000 0.330 109 W C 0.561 176.982 176.519 -0.163 0.000 1.334 109 W CA -0.885 56.336 57.345 -0.206 0.000 1.227 109 W CB 0.739 30.169 29.460 -0.050 0.000 1.178 109 W HN -0.234 nan 8.180 nan 0.000 0.560 110 V N 3.542 123.645 119.914 0.316 0.000 2.872 110 V HA -0.056 4.063 4.120 -0.001 0.000 0.307 110 V C 0.637 176.827 176.094 0.161 0.000 1.072 110 V CA -0.511 61.908 62.300 0.198 0.000 1.148 110 V CB 0.298 32.349 31.823 0.379 0.000 0.954 110 V HN 0.603 nan 8.190 nan 0.000 0.490 111 S N 2.959 118.680 115.700 0.036 0.000 2.533 111 S HA 0.488 4.957 4.470 -0.001 0.000 0.282 111 S C 1.128 175.780 174.600 0.087 0.000 1.304 111 S CA 0.053 58.271 58.200 0.029 0.000 1.063 111 S CB 0.870 64.053 63.200 -0.029 0.000 0.881 111 S HN 1.915 nan 8.310 nan 0.000 0.493 112 G N 1.468 110.299 108.800 0.052 0.000 2.278 112 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.210 112 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.210 112 G C -0.234 174.670 174.900 0.007 0.000 1.000 112 G CA -0.295 44.834 45.100 0.049 0.000 0.635 112 G HN 0.689 nan 8.290 nan 0.000 0.495 113 E N 1.833 122.049 120.200 0.026 0.000 2.277 113 E HA 0.515 4.864 4.350 -0.001 0.000 0.274 113 E C -2.476 173.826 176.600 -0.497 0.000 1.022 113 E CA -1.793 54.541 56.400 -0.109 0.000 0.853 113 E CB 1.678 31.491 29.700 0.188 0.000 1.086 113 E HN 0.250 nan 8.360 nan 0.000 0.397 114 P HA 0.197 nan 4.420 nan 0.000 0.282 114 P C 0.051 177.140 177.300 -0.351 0.000 1.249 114 P CA -0.313 62.381 63.100 -0.677 0.000 0.806 114 P CB 0.585 31.765 31.700 -0.866 0.000 0.984 115 N N 0.526 119.080 118.700 -0.244 0.000 2.110 115 N HA 0.044 4.783 4.740 -0.001 0.000 0.230 115 N C -0.422 175.002 175.510 -0.142 0.000 1.353 115 N CA -0.145 52.810 53.050 -0.158 0.000 0.807 115 N CB -0.822 37.606 38.487 -0.099 0.000 1.244 115 N HN 0.216 nan 8.380 nan 0.000 0.504 116 N N -0.159 118.427 118.700 -0.191 0.000 2.235 116 N HA 0.249 4.989 4.740 -0.001 0.000 0.231 116 N C 0.531 175.918 175.510 -0.205 0.000 1.177 116 N CA -0.249 52.677 53.050 -0.208 0.000 0.874 116 N CB 1.235 39.517 38.487 -0.342 0.000 1.097 116 N HN 0.269 nan 8.380 nan 0.000 0.518 117 G N 1.518 110.219 108.800 -0.166 0.000 2.716 117 G HA2 0.221 4.181 3.960 -0.001 0.000 0.251 117 G HA3 0.221 4.181 3.960 -0.001 0.000 0.251 117 G C -1.935 172.924 174.900 -0.067 0.000 1.224 117 G CA -0.516 44.507 45.100 -0.128 0.000 0.891 117 G HN -0.003 nan 8.290 nan 0.000 0.561 118 P HA 0.262 nan 4.420 nan 0.000 0.278 118 P C -0.540 176.722 177.300 -0.064 0.000 1.258 118 P CA -0.674 62.389 63.100 -0.061 0.000 0.811 118 P CB 0.608 32.284 31.700 -0.040 0.000 1.063 119 N N -1.783 116.866 118.700 -0.084 0.000 2.756 119 N HA -0.106 4.634 4.740 -0.001 0.000 0.248 119 N C 0.008 175.438 175.510 -0.134 0.000 1.062 119 N CA 1.034 54.027 53.050 -0.095 0.000 0.696 119 N CB -2.082 36.374 38.487 -0.053 0.000 0.946 119 N HN 0.660 nan 8.380 nan 0.000 0.548 120 S N -0.842 114.749 115.700 -0.182 0.000 2.745 120 S HA 0.802 5.272 4.470 -0.001 0.000 0.292 120 S C 0.223 174.683 174.600 -0.233 0.000 1.127 120 S CA -0.787 57.271 58.200 -0.237 0.000 1.007 120 S CB 2.579 65.612 63.200 -0.278 0.000 1.165 120 S HN 0.186 nan 8.310 nan 0.000 0.544 121 R N -0.529 119.867 120.500 -0.174 0.000 2.725 121 R HA 0.598 4.938 4.340 -0.001 0.000 0.277 121 R C -0.054 176.314 176.300 0.114 0.000 0.987 121 R CA -0.464 55.520 56.100 -0.194 0.000 0.901 121 R CB 1.556 31.622 30.300 -0.390 0.000 1.207 121 R HN 0.945 nan 8.270 nan 0.000 0.463 122 G N 0.042 108.927 108.800 0.143 0.000 2.420 122 G HA2 0.623 4.583 3.960 -0.001 0.000 0.284 122 G HA3 0.623 4.583 3.960 -0.001 0.000 0.284 122 G C -0.979 174.074 174.900 0.256 0.000 1.177 122 G CA -0.192 45.021 45.100 0.187 0.000 0.841 122 G HN 0.607 nan 8.290 nan 0.000 0.527 123 A N 1.347 124.279 122.820 0.187 0.000 2.549 123 A HA 0.651 4.970 4.320 -0.001 0.000 0.297 123 A C -0.487 177.163 177.584 0.109 0.000 1.061 123 A CA -0.684 51.440 52.037 0.144 0.000 0.690 123 A CB 1.145 20.201 19.000 0.093 0.000 1.287 123 A HN 0.672 nan 8.150 nan 0.000 0.402 124 I N 1.829 122.431 120.570 0.054 0.000 2.452 124 I HA 0.319 4.489 4.170 -0.001 0.000 0.287 124 I C 0.807 176.968 176.117 0.074 0.000 1.079 124 I CA 0.254 61.618 61.300 0.108 0.000 1.387 124 I CB 1.378 39.388 38.000 0.018 0.000 1.404 124 I HN 0.713 nan 8.210 nan 0.000 0.522 125 A N 5.888 128.816 122.820 0.179 0.000 2.540 125 A HA 0.611 4.930 4.320 -0.001 0.000 0.340 125 A C 0.801 178.458 177.584 0.121 0.000 1.424 125 A CA -0.415 51.745 52.037 0.204 0.000 0.940 125 A CB 0.655 19.955 19.000 0.500 0.000 1.149 125 A HN 0.877 nan 8.150 nan 0.000 0.505 126 A N 2.256 125.091 122.820 0.025 0.000 2.251 126 A HA 0.451 4.770 4.320 -0.001 0.000 0.209 126 A C 1.341 178.918 177.584 -0.011 0.000 1.187 126 A CA 0.690 52.711 52.037 -0.026 0.000 0.823 126 A CB -0.390 18.564 19.000 -0.076 0.000 0.846 126 A HN 1.108 nan 8.150 nan 0.000 0.486 127 G N -0.807 108.012 108.800 0.031 0.000 2.664 127 G HA2 0.229 4.188 3.960 -0.001 0.000 0.242 127 G HA3 0.229 4.188 3.960 -0.001 0.000 0.242 127 G C 0.091 174.992 174.900 0.002 0.000 1.225 127 G CA -0.079 45.037 45.100 0.026 0.000 0.849 127 G HN 0.190 nan 8.290 nan 0.000 0.581 128 D N -0.798 119.600 120.400 -0.003 0.000 2.351 128 D HA -0.124 4.516 4.640 -0.001 0.000 0.216 128 D C 1.564 177.838 176.300 -0.043 0.000 0.968 128 D CA 0.839 54.827 54.000 -0.021 0.000 0.899 128 D CB 0.040 40.833 40.800 -0.011 0.000 0.907 128 D HN 0.511 nan 8.370 nan 0.000 0.514 129 Y N 0.828 121.009 120.300 -0.199 0.000 2.395 129 Y HA -0.106 4.444 4.550 -0.001 0.000 0.293 129 Y C 1.891 177.588 175.900 -0.338 0.000 1.123 129 Y CA 1.509 59.420 58.100 -0.315 0.000 1.227 129 Y CB 0.335 38.480 38.460 -0.525 0.000 1.012 129 Y HN -0.048 nan 8.280 nan 0.000 0.552 130 S N -1.930 113.612 115.700 -0.263 0.000 2.649 130 S HA 0.271 4.741 4.470 -0.001 0.000 0.246 130 S C 0.658 175.280 174.600 0.037 0.000 1.057 130 S CA -0.252 57.844 58.200 -0.174 0.000 1.051 130 S CB 0.352 63.544 63.200 -0.014 0.000 1.018 130 S HN 0.320 nan 8.310 nan 0.000 0.569 131 R N 0.980 121.471 120.500 -0.014 0.000 3.758 131 R HA -0.194 4.145 4.340 -0.001 0.000 0.299 131 R C 1.205 177.415 176.300 -0.149 0.000 1.182 131 R CA 0.891 56.973 56.100 -0.030 0.000 0.809 131 R CB -2.499 27.830 30.300 0.048 0.000 1.249 131 R HN 1.267 nan 8.270 nan 0.000 0.497 132 G N -1.307 107.432 108.800 -0.101 0.000 2.258 132 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.233 132 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.233 132 G C 0.392 175.203 174.900 -0.147 0.000 1.006 132 G CA 0.203 45.198 45.100 -0.174 0.000 0.620 132 G HN 0.260 nan 8.290 nan 0.000 0.511 133 F N 0.676 120.660 119.950 0.057 0.000 2.532 133 F HA 0.503 5.030 4.527 -0.001 0.000 0.323 133 F C 1.041 176.977 175.800 0.226 0.000 1.234 133 F CA -0.343 57.657 58.000 -0.001 0.000 1.323 133 F CB 0.309 39.237 39.000 -0.120 0.000 1.183 133 F HN 0.066 nan 8.300 nan 0.000 0.589 134 W N 1.180 122.648 121.300 0.280 0.000 2.315 134 W HA 0.602 5.262 4.660 -0.001 0.000 0.316 134 W C -0.066 176.733 176.519 0.467 0.000 1.211 134 W CA -1.755 55.706 57.345 0.193 0.000 1.201 134 W CB -0.398 28.895 29.460 -0.279 0.000 1.184 134 W HN 0.446 nan 8.180 nan 0.000 0.544 135 A N 3.307 126.502 122.820 0.626 0.000 2.311 135 A HA 0.619 4.938 4.320 -0.001 0.000 0.334 135 A C -0.344 177.538 177.584 0.498 0.000 1.139 135 A CA -0.571 51.747 52.037 0.469 0.000 0.830 135 A CB 0.831 19.910 19.000 0.132 0.000 1.234 135 A HN 0.577 nan 8.150 nan 0.000 0.483 136 D N -0.218 120.356 120.400 0.289 0.000 2.198 136 D HA 0.564 5.203 4.640 -0.001 0.000 0.247 136 D C -0.236 176.038 176.300 -0.042 0.000 1.010 136 D CA -0.235 53.860 54.000 0.157 0.000 0.880 136 D CB 1.493 42.286 40.800 -0.012 0.000 1.209 136 D HN 1.017 nan 8.370 nan 0.000 0.451 137 V N -2.051 117.824 119.914 -0.065 0.000 3.226 137 V HA 0.484 4.603 4.120 -0.001 0.000 0.304 137 V C -1.097 174.818 176.094 -0.299 0.000 1.336 137 V CA -1.273 60.952 62.300 -0.125 0.000 1.066 137 V CB 0.804 32.724 31.823 0.162 0.000 1.087 137 V HN 0.537 nan 8.190 nan 0.000 0.451 138 Y N 1.553 121.873 120.300 0.035 0.000 2.526 138 Y HA 0.272 4.821 4.550 -0.001 0.000 0.330 138 Y C 2.122 178.041 175.900 0.032 0.000 1.156 138 Y CA 0.940 59.042 58.100 0.004 0.000 1.419 138 Y CB 1.514 39.962 38.460 -0.019 0.000 1.250 138 Y HN 0.884 nan 8.280 nan 0.000 0.540 139 S N 0.502 116.297 115.700 0.159 0.000 2.500 139 S HA -0.218 4.251 4.470 -0.001 0.000 0.239 139 S C 1.322 175.994 174.600 0.119 0.000 0.989 139 S CA 1.181 59.430 58.200 0.082 0.000 0.951 139 S CB -0.282 62.911 63.200 -0.012 0.000 0.759 139 S HN 0.891 nan 8.310 nan 0.000 0.523 140 N N 1.350 120.123 118.700 0.121 0.000 2.280 140 N HA 0.003 4.743 4.740 -0.001 0.000 0.192 140 N C -0.656 174.857 175.510 0.006 0.000 1.109 140 N CA -0.208 52.874 53.050 0.054 0.000 0.855 140 N CB -0.447 38.052 38.487 0.020 0.000 0.974 140 N HN 0.346 nan 8.380 nan 0.000 0.482 141 N N 1.162 119.840 118.700 -0.038 0.000 2.458 141 N HA 0.023 4.762 4.740 -0.001 0.000 0.258 141 N C -0.990 174.302 175.510 -0.362 0.000 1.219 141 N CA 0.132 52.978 53.050 -0.340 0.000 0.902 141 N CB 0.280 38.276 38.487 -0.817 0.000 1.076 141 N HN 0.191 nan 8.380 nan 0.000 0.455 142 N N 2.225 120.763 118.700 -0.270 0.000 2.462 142 N HA 0.348 5.087 4.740 -0.001 0.000 0.242 142 N C -1.240 174.381 175.510 0.185 0.000 1.010 142 N CA -0.082 52.978 53.050 0.016 0.000 0.939 142 N CB 0.423 38.992 38.487 0.137 0.000 1.127 142 N HN 0.375 nan 8.380 nan 0.000 0.509 143 F N 0.112 120.156 119.950 0.156 0.000 2.631 143 F HA 0.486 5.012 4.527 -0.001 0.000 0.328 143 F C 0.852 176.574 175.800 -0.130 0.000 1.067 143 F CA -1.348 56.577 58.000 -0.125 0.000 0.969 143 F CB 1.881 40.628 39.000 -0.422 0.000 1.332 143 F HN -0.054 nan 8.300 nan 0.000 0.490 144 K N 0.505 120.818 120.400 -0.145 0.000 2.120 144 K HA 0.350 4.670 4.320 -0.001 0.000 0.245 144 K C -1.625 175.085 176.600 0.183 0.000 1.024 144 K CA -0.307 55.933 56.287 -0.079 0.000 0.906 144 K CB 0.800 33.113 32.500 -0.313 0.000 1.051 144 K HN 0.531 nan 8.250 nan 0.000 0.491 145 Y N -2.562 117.773 120.300 0.059 0.000 2.624 145 Y HA 0.529 5.078 4.550 -0.001 0.000 0.334 145 Y C -1.263 174.726 175.900 0.148 0.000 1.155 145 Y CA -1.329 56.866 58.100 0.158 0.000 1.046 145 Y CB 0.665 39.270 38.460 0.241 0.000 1.316 145 Y HN 0.297 nan 8.280 nan 0.000 0.457 146 I N 2.735 123.457 120.570 0.252 0.000 2.355 146 I HA 0.463 4.632 4.170 -0.001 0.000 0.288 146 I C -0.690 175.651 176.117 0.373 0.000 0.999 146 I CA -0.544 60.871 61.300 0.191 0.000 1.163 146 I CB 1.117 39.170 38.000 0.088 0.000 1.316 146 I HN 0.685 nan 8.210 nan 0.000 0.454 147 c N 5.045 123.916 118.600 0.452 0.000 2.405 147 c HA 0.458 5.027 4.570 -0.001 0.000 0.365 147 c C 0.230 174.653 174.090 0.555 0.000 1.233 147 c CA -0.505 56.142 56.329 0.530 0.000 2.230 147 c CB 0.815 43.738 42.510 0.689 0.000 2.443 147 c HN 0.753 nan 8.230 nan 0.000 0.556 148 Q N 2.441 122.490 119.800 0.416 0.000 2.345 148 Q HA 0.747 5.086 4.340 -0.001 0.000 0.268 148 Q C -1.465 174.594 176.000 0.097 0.000 1.054 148 Q CA -0.613 55.292 55.803 0.170 0.000 0.835 148 Q CB 1.060 29.779 28.738 -0.032 0.000 1.339 148 Q HN 0.683 nan 8.270 nan 0.000 0.447 149 L N 2.331 123.466 121.223 -0.147 0.000 2.439 149 L HA 0.410 4.749 4.340 -0.001 0.000 0.261 149 L C -2.003 174.781 176.870 -0.144 0.000 1.153 149 L CA -2.345 52.344 54.840 -0.250 0.000 0.808 149 L CB 0.619 42.373 42.059 -0.510 0.000 1.126 149 L HN 0.579 nan 8.230 nan 0.000 0.460 150 P HA -0.079 nan 4.420 nan 0.000 0.260 150 P C -0.591 176.656 177.300 -0.089 0.000 1.185 150 P CA -0.214 62.859 63.100 -0.045 0.000 0.763 150 P CB 0.167 31.836 31.700 -0.051 0.000 0.776 151 C N 4.925 124.187 119.300 -0.063 0.000 2.593 151 C HA 0.547 5.006 4.460 -0.001 0.000 0.409 151 C C 0.033 174.978 174.990 -0.074 0.000 1.304 151 C CA 0.262 59.234 59.018 -0.077 0.000 2.007 151 C CB -0.881 26.832 27.740 -0.045 0.000 2.614 151 C HN 0.428 nan 8.230 nan 0.000 0.585 152 V N 6.631 126.492 119.914 -0.089 0.000 3.023 152 V HA 0.559 4.679 4.120 -0.001 0.000 0.294 152 V C -0.991 175.017 176.094 -0.144 0.000 1.324 152 V CA -0.463 61.746 62.300 -0.152 0.000 0.979 152 V CB 2.249 33.961 31.823 -0.185 0.000 1.093 152 V HN 0.999 nan 8.190 nan 0.000 0.434 153 H N 2.918 121.873 119.070 -0.192 0.000 2.961 153 H HA 0.577 5.135 4.556 0.002 0.000 0.371 153 H C -1.870 173.349 175.328 -0.182 0.000 1.190 153 H CA -0.709 55.214 56.048 -0.208 0.000 1.138 153 H CB 1.395 31.098 29.762 -0.099 0.000 1.816 153 H HN 0.431 nan 8.280 nan 0.000 0.551 154 Y N 1.288 121.643 120.300 0.090 0.000 2.336 154 Y HA 0.230 4.776 4.550 -0.007 0.000 0.331 154 Y C 0.968 176.942 175.900 0.123 0.000 1.211 154 Y CA 0.180 58.306 58.100 0.043 0.000 1.346 154 Y CB 1.074 39.553 38.460 0.031 0.000 1.271 154 Y HN 0.613 nan 8.280 nan 0.000 0.538 155 T N 1.916 116.611 114.554 0.234 0.000 2.770 155 T HA 0.687 5.037 4.350 -0.001 0.000 0.283 155 T C -0.760 174.003 174.700 0.105 0.000 0.988 155 T CA -0.824 61.373 62.100 0.162 0.000 0.957 155 T CB 0.606 69.530 68.868 0.094 0.000 0.930 155 T HN 0.428 nan 8.240 nan 0.000 0.443 156 L N 3.396 124.666 121.223 0.078 0.000 2.353 156 L HA 0.579 4.919 4.340 -0.001 0.000 0.270 156 L C -0.518 176.364 176.870 0.021 0.000 1.003 156 L CA -0.555 54.305 54.840 0.035 0.000 0.862 156 L CB 0.881 42.951 42.059 0.018 0.000 1.221 156 L HN 0.741 nan 8.230 nan 0.000 0.430 157 E N 0.000 120.209 120.200 0.014 0.000 2.725 157 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 157 E CA 0.000 56.406 56.400 0.009 0.000 0.976 157 E CB 0.000 29.709 29.700 0.015 0.000 0.812 157 E HN 0.000 nan 8.360 nan 0.000 0.440