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 1uxm_1_K DATA FIRST_RESID 1 DATA SEQUENCE ATKVVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH 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 0.000 177.604 177.584 0.033 0.000 1.274 1 A CA 0.000 52.046 52.037 0.015 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 T N -0.585 113.994 114.554 0.042 0.000 2.837 2 T HA 0.236 4.586 4.350 -0.000 0.000 0.248 2 T C 0.869 175.622 174.700 0.087 0.000 1.033 2 T CA 1.220 63.358 62.100 0.063 0.000 1.150 2 T CB 0.023 68.927 68.868 0.059 0.000 0.865 2 T HN 0.575 nan 8.240 nan 0.000 0.425 3 K N 0.241 120.688 120.400 0.079 0.000 2.259 3 K HA 0.690 5.010 4.320 -0.000 0.000 0.249 3 K C -1.718 174.919 176.600 0.061 0.000 0.942 3 K CA -0.713 55.632 56.287 0.097 0.000 0.816 3 K CB 2.420 34.984 32.500 0.108 0.000 1.155 3 K HN 0.067 nan 8.250 nan 0.000 0.428 4 V N 2.110 122.068 119.914 0.073 0.000 3.182 4 V HA 0.604 4.724 4.120 -0.000 0.000 0.308 4 V C -1.241 174.895 176.094 0.071 0.000 1.240 4 V CA -0.831 61.490 62.300 0.035 0.000 1.063 4 V CB 2.268 34.069 31.823 -0.037 0.000 1.076 4 V HN 0.574 nan 8.190 nan 0.000 0.446 5 V N 0.566 120.510 119.914 0.049 0.000 3.216 5 V HA 0.815 4.935 4.120 -0.000 0.000 0.302 5 V C -1.711 174.425 176.094 0.070 0.000 1.286 5 V CA -0.284 62.056 62.300 0.068 0.000 1.048 5 V CB 2.161 33.979 31.823 -0.008 0.000 1.081 5 V HN 1.204 nan 8.190 nan 0.000 0.442 6 C N 3.797 123.155 119.300 0.098 0.000 2.880 6 C HA 0.803 5.263 4.460 -0.000 0.000 0.320 6 C C -1.252 173.763 174.990 0.042 0.000 1.176 6 C CA -0.259 58.800 59.018 0.068 0.000 1.390 6 C CB 1.087 28.910 27.740 0.138 0.000 1.846 6 C HN 0.851 nan 8.230 nan 0.000 0.478 7 V N 6.562 126.485 119.914 0.015 0.000 2.313 7 V HA 0.390 4.510 4.120 -0.000 0.000 0.278 7 V C -0.440 175.656 176.094 0.004 0.000 1.017 7 V CA -0.441 61.862 62.300 0.006 0.000 0.823 7 V CB 0.902 32.722 31.823 -0.005 0.000 1.010 7 V HN 0.677 nan 8.190 nan 0.000 0.443 8 L N 6.104 127.335 121.223 0.012 0.000 2.313 8 L HA 0.499 4.839 4.340 -0.000 0.000 0.282 8 L C 0.306 177.171 176.870 -0.010 0.000 1.092 8 L CA 0.437 55.280 54.840 0.006 0.000 0.831 8 L CB 0.370 42.447 42.059 0.031 0.000 1.159 8 L HN 0.601 nan 8.230 nan 0.000 0.442 9 K N 1.459 121.848 120.400 -0.019 0.000 2.480 9 K HA 0.887 5.207 4.320 -0.000 0.000 0.258 9 K C -0.284 176.298 176.600 -0.029 0.000 0.990 9 K CA -0.892 55.382 56.287 -0.022 0.000 0.857 9 K CB 2.681 35.170 32.500 -0.019 0.000 1.384 9 K HN 0.685 nan 8.250 nan 0.000 0.446 10 G N -0.335 108.449 108.800 -0.026 0.000 2.731 10 G HA2 0.146 4.106 3.960 -0.000 0.000 0.309 10 G HA3 0.146 4.106 3.960 -0.000 0.000 0.309 10 G C -0.758 174.130 174.900 -0.020 0.000 1.273 10 G CA -0.440 44.643 45.100 -0.028 0.000 0.798 10 G HN 0.523 nan 8.290 nan 0.000 0.509 11 D N -0.270 120.120 120.400 -0.017 0.000 2.333 11 D HA 0.143 4.783 4.640 -0.000 0.000 0.208 11 D C 1.416 177.710 176.300 -0.010 0.000 0.984 11 D CA 0.997 54.990 54.000 -0.012 0.000 0.873 11 D CB 0.830 41.626 40.800 -0.008 0.000 0.935 11 D HN 0.427 nan 8.370 nan 0.000 0.521 12 G N 1.151 109.944 108.800 -0.012 0.000 2.857 12 G HA2 0.313 4.273 3.960 -0.000 0.000 0.217 12 G HA3 0.313 4.273 3.960 -0.000 0.000 0.217 12 G C -1.756 173.135 174.900 -0.016 0.000 1.357 12 G CA -0.604 44.489 45.100 -0.011 0.000 1.033 12 G HN -0.145 nan 8.290 nan 0.000 0.571 13 P HA 0.081 nan 4.420 nan 0.000 0.242 13 P C 0.278 177.559 177.300 -0.032 0.000 1.197 13 P CA 0.056 63.143 63.100 -0.022 0.000 0.765 13 P CB 0.034 31.722 31.700 -0.019 0.000 0.936 14 V N 2.246 122.136 119.914 -0.039 0.000 2.479 14 V HA 0.149 4.269 4.120 -0.000 0.000 0.281 14 V C 0.516 176.587 176.094 -0.039 0.000 1.031 14 V CA 0.201 62.470 62.300 -0.052 0.000 1.038 14 V CB -0.227 31.555 31.823 -0.068 0.000 0.981 14 V HN 0.297 nan 8.190 nan 0.000 0.478 15 Q N 4.027 123.804 119.800 -0.037 0.000 2.435 15 Q HA 0.839 5.178 4.340 -0.000 0.000 0.282 15 Q C -0.628 175.357 176.000 -0.024 0.000 1.020 15 Q CA -0.618 55.170 55.803 -0.026 0.000 0.820 15 Q CB 2.628 31.353 28.738 -0.022 0.000 1.436 15 Q HN 0.825 nan 8.270 nan 0.000 0.395 16 G N 0.997 109.789 108.800 -0.013 0.000 2.495 16 G HA2 0.599 4.559 3.960 -0.000 0.000 0.294 16 G HA3 0.599 4.559 3.960 -0.000 0.000 0.294 16 G C -1.766 173.131 174.900 -0.005 0.000 1.397 16 G CA -0.841 44.252 45.100 -0.012 0.000 0.790 16 G HN 0.613 nan 8.290 nan 0.000 0.486 17 I N 0.464 121.023 120.570 -0.018 0.000 2.619 17 I HA 0.491 4.661 4.170 -0.000 0.000 0.292 17 I C -1.038 175.039 176.117 -0.067 0.000 1.100 17 I CA -0.875 60.407 61.300 -0.029 0.000 1.043 17 I CB 2.277 40.251 38.000 -0.044 0.000 1.239 17 I HN 0.166 nan 8.210 nan 0.000 0.420 18 I N 4.476 125.008 120.570 -0.064 0.000 2.499 18 I HA 0.366 4.536 4.170 -0.000 0.000 0.288 18 I C -0.686 175.257 176.117 -0.290 0.000 1.048 18 I CA -0.729 60.465 61.300 -0.177 0.000 1.062 18 I CB 1.642 39.626 38.000 -0.026 0.000 1.238 18 I HN 0.571 nan 8.210 nan 0.000 0.426 19 N N 5.211 123.502 118.700 -0.682 0.000 2.472 19 N HA 0.739 5.479 4.740 -0.000 0.000 0.289 19 N C -1.289 173.698 175.510 -0.872 0.000 1.156 19 N CA -0.233 52.327 53.050 -0.818 0.000 0.940 19 N CB 1.475 39.009 38.487 -1.588 0.000 1.200 19 N HN 0.256 nan 8.380 nan 0.000 0.511 20 F N -0.244 119.460 119.950 -0.411 0.000 2.578 20 F HA 0.448 4.975 4.527 -0.000 0.000 0.311 20 F C -0.164 175.641 175.800 0.008 0.000 1.094 20 F CA -0.686 57.246 58.000 -0.114 0.000 0.923 20 F CB 2.153 41.123 39.000 -0.050 0.000 1.230 20 F HN 0.324 nan 8.300 nan 0.000 0.450 21 E N 2.368 122.784 120.200 0.360 0.000 2.304 21 E HA 0.318 4.668 4.350 -0.000 0.000 0.277 21 E C -1.950 174.796 176.600 0.244 0.000 0.898 21 E CA -0.611 55.983 56.400 0.323 0.000 0.764 21 E CB 2.339 32.309 29.700 0.450 0.000 1.216 21 E HN 0.737 nan 8.360 nan 0.000 0.419 22 Q N 3.452 123.356 119.800 0.173 0.000 2.331 22 Q HA 0.348 4.687 4.340 -0.000 0.000 0.272 22 Q C -0.353 175.704 176.000 0.095 0.000 1.062 22 Q CA -0.518 55.363 55.803 0.129 0.000 0.806 22 Q CB 1.624 30.431 28.738 0.115 0.000 1.312 22 Q HN 0.534 nan 8.270 nan 0.000 0.431 23 K N 1.454 121.900 120.400 0.076 0.000 2.365 23 K HA 0.196 4.516 4.320 -0.000 0.000 0.195 23 K C -0.308 176.319 176.600 0.044 0.000 1.079 23 K CA 0.490 56.812 56.287 0.057 0.000 0.979 23 K CB 0.952 33.481 32.500 0.049 0.000 0.929 23 K HN 0.504 nan 8.250 nan 0.000 0.523 24 E N -0.350 119.876 120.200 0.043 0.000 2.369 24 E HA 0.094 4.444 4.350 -0.000 0.000 0.270 24 E C 0.317 176.936 176.600 0.032 0.000 0.909 24 E CA -0.257 56.162 56.400 0.032 0.000 0.775 24 E CB 1.944 31.659 29.700 0.026 0.000 1.270 24 E HN -0.027 nan 8.360 nan 0.000 0.445 25 S N 1.048 116.762 115.700 0.023 0.000 2.447 25 S HA -0.137 4.333 4.470 -0.000 0.000 0.233 25 S C 0.805 175.412 174.600 0.012 0.000 1.006 25 S CA 0.870 59.080 58.200 0.017 0.000 0.957 25 S CB -0.268 62.937 63.200 0.010 0.000 0.773 25 S HN 0.585 nan 8.310 nan 0.000 0.507 26 N N 1.452 120.161 118.700 0.013 0.000 2.558 26 N HA 0.357 5.097 4.740 -0.000 0.000 0.281 26 N C 0.106 175.629 175.510 0.021 0.000 1.219 26 N CA 0.028 53.085 53.050 0.010 0.000 0.942 26 N CB 0.560 39.051 38.487 0.006 0.000 1.241 26 N HN 0.444 nan 8.380 nan 0.000 0.511 27 G N 0.686 109.506 108.800 0.033 0.000 2.660 27 G HA2 0.515 4.475 3.960 -0.000 0.000 0.294 27 G HA3 0.515 4.475 3.960 -0.000 0.000 0.294 27 G C -3.146 171.791 174.900 0.062 0.000 1.369 27 G CA -1.219 43.907 45.100 0.043 0.000 0.912 27 G HN -0.048 nan 8.290 nan 0.000 0.479 28 P HA 0.264 nan 4.420 nan 0.000 0.270 28 P C -0.422 176.944 177.300 0.110 0.000 1.223 28 P CA -0.171 62.980 63.100 0.085 0.000 0.785 28 P CB 1.362 33.104 31.700 0.071 0.000 0.923 29 V N 2.466 122.465 119.914 0.141 0.000 2.384 29 V HA 0.238 4.358 4.120 -0.000 0.000 0.287 29 V C 0.612 176.827 176.094 0.202 0.000 1.020 29 V CA -0.667 61.748 62.300 0.191 0.000 0.850 29 V CB 1.043 33.010 31.823 0.241 0.000 0.987 29 V HN 0.415 nan 8.190 nan 0.000 0.436 30 K N 3.823 124.362 120.400 0.231 0.000 2.258 30 K HA 0.588 4.908 4.320 -0.000 0.000 0.284 30 K C -0.581 176.215 176.600 0.326 0.000 1.051 30 K CA -0.411 56.031 56.287 0.257 0.000 0.923 30 K CB 2.058 34.705 32.500 0.246 0.000 1.046 30 K HN 0.509 nan 8.250 nan 0.000 0.474 31 V N 4.520 124.556 119.914 0.203 0.000 2.444 31 V HA 0.704 4.824 4.120 -0.000 0.000 0.294 31 V C -1.759 174.409 176.094 0.123 0.000 1.022 31 V CA -0.462 61.804 62.300 -0.057 0.000 0.850 31 V CB 0.260 31.846 31.823 -0.396 0.000 0.992 31 V HN 0.916 nan 8.190 nan 0.000 0.426 32 W N 4.859 126.032 121.300 -0.212 0.000 3.107 32 W HA 1.000 5.660 4.660 -0.000 0.000 0.331 32 W C -0.406 176.036 176.519 -0.128 0.000 1.204 32 W CA -0.246 57.017 57.345 -0.137 0.000 1.184 32 W CB 1.206 30.616 29.460 -0.084 0.000 1.421 32 W HN 1.130 nan 8.180 nan 0.000 0.544 33 G N 0.544 109.324 108.800 -0.033 0.000 2.317 33 G HA2 0.475 4.435 3.960 -0.000 0.000 0.293 33 G HA3 0.475 4.435 3.960 -0.000 0.000 0.293 33 G C -1.709 173.161 174.900 -0.049 0.000 1.287 33 G CA -0.243 44.784 45.100 -0.121 0.000 0.850 33 G HN 1.270 nan 8.290 nan 0.000 0.515 34 S N -1.199 114.466 115.700 -0.059 0.000 2.546 34 S HA 0.834 5.304 4.470 -0.000 0.000 0.274 34 S C -1.100 173.462 174.600 -0.063 0.000 1.121 34 S CA -0.709 57.458 58.200 -0.055 0.000 0.887 34 S CB 1.388 64.573 63.200 -0.025 0.000 1.094 34 S HN 0.827 nan 8.310 nan 0.000 0.474 35 I N 3.160 123.683 120.570 -0.079 0.000 2.647 35 I HA 0.535 4.705 4.170 -0.000 0.000 0.295 35 I C -0.564 175.510 176.117 -0.071 0.000 1.078 35 I CA -0.828 60.428 61.300 -0.073 0.000 1.048 35 I CB 2.438 40.380 38.000 -0.097 0.000 1.239 35 I HN 0.746 nan 8.210 nan 0.000 0.421 36 K N 2.336 122.699 120.400 -0.061 0.000 2.433 36 K HA 0.817 5.136 4.320 -0.000 0.000 0.252 36 K C 0.369 176.931 176.600 -0.063 0.000 1.015 36 K CA -0.706 55.547 56.287 -0.056 0.000 0.860 36 K CB 2.025 34.503 32.500 -0.037 0.000 1.359 36 K HN 0.775 nan 8.250 nan 0.000 0.452 37 G N -0.098 108.669 108.800 -0.055 0.000 2.132 37 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.234 37 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.234 37 G C -0.651 174.204 174.900 -0.075 0.000 0.989 37 G CA -0.150 44.919 45.100 -0.052 0.000 0.676 37 G HN 0.244 nan 8.290 nan 0.000 0.522 38 L N 1.792 122.952 121.223 -0.104 0.000 2.325 38 L HA 0.664 5.004 4.340 -0.000 0.000 0.279 38 L C 1.466 178.310 176.870 -0.042 0.000 1.054 38 L CA -0.170 54.563 54.840 -0.177 0.000 0.804 38 L CB 1.193 43.064 42.059 -0.313 0.000 1.200 38 L HN 0.441 nan 8.230 nan 0.000 0.436 39 T N -0.025 114.558 114.554 0.047 0.000 2.930 39 T HA 0.151 4.500 4.350 -0.000 0.000 0.306 39 T C 0.326 175.155 174.700 0.214 0.000 1.045 39 T CA -0.614 61.571 62.100 0.142 0.000 1.134 39 T CB 0.330 69.306 68.868 0.180 0.000 0.961 39 T HN 0.620 nan 8.240 nan 0.000 0.545 40 E N 1.429 121.696 120.200 0.112 0.000 2.467 40 E HA 0.390 4.740 4.350 -0.000 0.000 0.264 40 E C 0.849 177.503 176.600 0.089 0.000 1.020 40 E CA 1.000 57.452 56.400 0.087 0.000 0.945 40 E CB -0.342 29.384 29.700 0.044 0.000 0.942 40 E HN 1.174 nan 8.360 nan 0.000 0.449 41 G N 1.619 110.458 108.800 0.066 0.000 2.352 41 G HA2 -0.111 3.848 3.960 -0.000 0.000 0.324 41 G HA3 -0.111 3.848 3.960 -0.000 0.000 0.324 41 G C -1.566 173.333 174.900 -0.003 0.000 1.249 41 G CA -0.553 44.550 45.100 0.005 0.000 1.053 41 G HN 0.443 nan 8.290 nan 0.000 0.492 42 L N 1.587 122.747 121.223 -0.105 0.000 2.334 42 L HA 0.665 5.005 4.340 -0.000 0.000 0.277 42 L C 0.340 177.048 176.870 -0.270 0.000 1.075 42 L CA -0.444 54.344 54.840 -0.087 0.000 0.804 42 L CB 1.325 43.355 42.059 -0.048 0.000 1.174 42 L HN 0.616 nan 8.230 nan 0.000 0.438 43 H N 1.223 120.314 119.070 0.035 0.000 2.782 43 H HA 0.352 4.908 4.556 -0.000 0.000 0.347 43 H C 0.045 175.431 175.328 0.097 0.000 1.038 43 H CA -0.723 55.365 56.048 0.067 0.000 1.255 43 H CB 1.965 31.757 29.762 0.050 0.000 1.623 43 H HN 0.755 nan 8.280 nan 0.000 0.525 44 G N 1.880 110.807 108.800 0.212 0.000 2.391 44 G HA2 0.126 4.086 3.960 -0.000 0.000 0.234 44 G HA3 0.126 4.086 3.960 -0.000 0.000 0.234 44 G C -0.910 174.032 174.900 0.070 0.000 1.284 44 G CA 0.246 45.401 45.100 0.092 0.000 0.873 44 G HN 0.370 nan 8.290 nan 0.000 0.549 45 F N 2.333 122.043 119.950 -0.400 0.000 2.671 45 F HA 0.481 5.008 4.527 -0.000 0.000 0.332 45 F C -0.293 175.403 175.800 -0.173 0.000 1.189 45 F CA -0.901 56.978 58.000 -0.201 0.000 0.988 45 F CB 1.233 40.218 39.000 -0.025 0.000 1.258 45 F HN 0.661 nan 8.300 nan 0.000 0.471 46 H N 2.571 121.582 119.070 -0.098 0.000 3.016 46 H HA 0.665 5.221 4.556 -0.000 0.000 0.362 46 H C -1.390 173.876 175.328 -0.103 0.000 1.233 46 H CA -1.467 54.510 56.048 -0.119 0.000 1.124 46 H CB 2.163 31.814 29.762 -0.186 0.000 1.850 46 H HN 0.182 nan 8.280 nan 0.000 0.549 47 V N 2.643 122.584 119.914 0.044 0.000 2.364 47 V HA 0.127 4.247 4.120 -0.000 0.000 0.272 47 V C 0.150 176.293 176.094 0.082 0.000 1.036 47 V CA -0.463 61.859 62.300 0.037 0.000 0.880 47 V CB 0.249 32.068 31.823 -0.007 0.000 0.991 47 V HN 0.704 nan 8.190 nan 0.000 0.460 48 H N 2.555 121.616 119.070 -0.014 0.000 2.488 48 H HA 0.226 4.782 4.556 -0.000 0.000 0.347 48 H C 0.882 176.138 175.328 -0.119 0.000 1.174 48 H CA -0.377 55.679 56.048 0.014 0.000 1.307 48 H CB 2.161 31.958 29.762 0.058 0.000 1.517 48 H HN 0.722 nan 8.280 nan 0.000 0.554 49 E N 1.565 121.672 120.200 -0.155 0.000 2.058 49 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 49 E C -0.422 175.911 176.600 -0.444 0.000 0.997 49 E CA 1.157 57.302 56.400 -0.424 0.000 0.801 49 E CB 0.221 29.334 29.700 -0.977 0.000 0.746 49 E HN 0.236 nan 8.360 nan 0.000 0.450 50 F N -0.637 119.328 119.950 0.025 0.000 2.436 50 F HA 0.402 4.929 4.527 -0.000 0.000 0.340 50 F C 0.937 176.717 175.800 -0.033 0.000 1.113 50 F CA -0.932 57.061 58.000 -0.013 0.000 1.022 50 F CB 1.664 40.669 39.000 0.008 0.000 1.128 50 F HN -0.145 nan 8.300 nan 0.000 0.466 51 G N 1.472 110.349 108.800 0.128 0.000 3.581 51 G HA2 0.098 4.058 3.960 -0.000 0.000 0.255 51 G HA3 0.098 4.058 3.960 -0.000 0.000 0.255 51 G C -0.736 174.192 174.900 0.047 0.000 1.121 51 G CA -0.150 44.974 45.100 0.039 0.000 1.739 51 G HN 0.515 nan 8.290 nan 0.000 0.646 52 D N 0.163 120.613 120.400 0.084 0.000 2.440 52 D HA 0.104 4.744 4.640 -0.000 0.000 0.239 52 D C 0.127 176.445 176.300 0.029 0.000 1.084 52 D CA -0.610 53.413 54.000 0.038 0.000 0.843 52 D CB 0.738 41.550 40.800 0.021 0.000 1.097 52 D HN 0.244 nan 8.370 nan 0.000 0.531 53 N N 2.545 121.247 118.700 0.005 0.000 2.273 53 N HA -0.042 4.698 4.740 -0.000 0.000 0.231 53 N C 0.842 176.348 175.510 -0.007 0.000 1.134 53 N CA 0.001 53.050 53.050 -0.003 0.000 0.856 53 N CB 0.488 38.968 38.487 -0.011 0.000 1.068 53 N HN 0.379 nan 8.380 nan 0.000 0.510 54 T N -2.490 112.059 114.554 -0.009 0.000 2.881 54 T HA 0.005 4.355 4.350 -0.000 0.000 0.270 54 T C 1.134 175.828 174.700 -0.009 0.000 1.068 54 T CA 0.833 62.925 62.100 -0.013 0.000 1.131 54 T CB 0.002 68.858 68.868 -0.021 0.000 0.871 54 T HN 0.200 nan 8.240 nan 0.000 0.479 55 A N 0.633 123.450 122.820 -0.004 0.000 3.105 55 A HA 0.743 5.063 4.320 -0.000 0.000 0.297 55 A C 1.123 178.705 177.584 -0.003 0.000 0.977 55 A CA -0.095 51.940 52.037 -0.002 0.000 1.020 55 A CB -0.670 18.332 19.000 0.002 0.000 1.098 55 A HN 1.051 nan 8.150 nan 0.000 0.497 56 G N -0.557 108.238 108.800 -0.008 0.000 2.564 56 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.273 56 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.273 56 G C 1.041 175.929 174.900 -0.020 0.000 1.242 56 G CA 0.089 45.181 45.100 -0.015 0.000 0.951 56 G HN 0.906 nan 8.290 nan 0.000 0.564 57 c N 0.453 119.031 118.600 -0.036 0.000 2.472 57 c HA 0.166 4.736 4.570 -0.000 0.000 0.278 57 c C 3.091 177.154 174.090 -0.044 0.000 1.447 57 c CA 1.651 57.942 56.329 -0.064 0.000 1.773 57 c CB -1.581 40.864 42.510 -0.108 0.000 1.793 57 c HN 0.820 nan 8.230 nan 0.000 0.544 58 T N 1.547 116.096 114.554 -0.008 0.000 2.746 58 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 58 T C 1.926 176.663 174.700 0.062 0.000 1.039 58 T CA 2.024 64.139 62.100 0.026 0.000 1.142 58 T CB -0.344 68.540 68.868 0.027 0.000 0.866 58 T HN 0.765 nan 8.240 nan 0.000 0.444 59 S N 1.536 117.270 115.700 0.056 0.000 2.603 59 S HA 0.208 4.678 4.470 -0.000 0.000 0.229 59 S C 2.120 176.825 174.600 0.174 0.000 0.972 59 S CA 0.499 58.752 58.200 0.087 0.000 0.935 59 S CB -0.411 62.811 63.200 0.037 0.000 0.769 59 S HN 0.485 nan 8.310 nan 0.000 0.536 60 A N 1.459 124.362 122.820 0.138 0.000 2.172 60 A HA 0.469 4.789 4.320 -0.000 0.000 0.216 60 A C 1.602 179.353 177.584 0.280 0.000 1.154 60 A CA 0.689 52.831 52.037 0.175 0.000 0.701 60 A CB -1.395 17.621 19.000 0.026 0.000 0.789 60 A HN 1.459 nan 8.150 nan 0.000 0.465 61 G N -0.870 108.119 108.800 0.316 0.000 2.697 61 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.240 61 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.240 61 G C -2.329 172.699 174.900 0.212 0.000 1.346 61 G CA -0.190 45.075 45.100 0.275 0.000 0.887 61 G HN 0.477 nan 8.290 nan 0.000 0.569 62 P HA 0.262 nan 4.420 nan 0.000 0.297 62 P C -0.005 177.157 177.300 -0.231 0.000 1.303 62 P CA -0.447 62.595 63.100 -0.096 0.000 0.753 62 P CB 0.319 31.916 31.700 -0.171 0.000 1.281 63 H N -1.397 117.372 119.070 -0.501 0.000 2.815 63 H HA 0.039 4.595 4.556 -0.000 0.000 0.350 63 H C -0.008 175.114 175.328 -0.343 0.000 1.080 63 H CA -0.648 55.078 56.048 -0.536 0.000 1.433 63 H CB -0.020 29.481 29.762 -0.436 0.000 1.432 63 H HN 0.253 nan 8.280 nan 0.000 0.592 64 F N 3.560 123.360 119.950 -0.249 0.000 2.519 64 F HA -0.056 4.471 4.527 -0.000 0.000 0.381 64 F C 0.238 175.891 175.800 -0.245 0.000 1.076 64 F CA -0.400 57.456 58.000 -0.239 0.000 1.095 64 F CB -0.388 38.505 39.000 -0.179 0.000 1.046 64 F HN 0.450 nan 8.300 nan 0.000 0.559 65 N N 8.093 126.518 118.700 -0.459 0.000 2.679 65 N HA 0.319 5.059 4.740 -0.000 0.000 0.302 65 N C -1.926 173.319 175.510 -0.441 0.000 1.941 65 N CA -1.769 50.988 53.050 -0.488 0.000 0.875 65 N CB 0.432 38.629 38.487 -0.482 0.000 1.278 65 N HN 0.248 nan 8.380 nan 0.000 0.490 66 P HA -0.097 nan 4.420 nan 0.000 0.221 66 P C 0.768 177.943 177.300 -0.208 0.000 1.145 66 P CA 0.908 63.774 63.100 -0.390 0.000 0.795 66 P CB 0.464 31.876 31.700 -0.480 0.000 0.775 67 L N -1.262 119.833 121.223 -0.213 0.000 2.611 67 L HA 0.172 4.512 4.340 -0.000 0.000 0.229 67 L C 0.552 177.382 176.870 -0.067 0.000 1.137 67 L CA -0.094 54.686 54.840 -0.100 0.000 0.901 67 L CB -0.665 41.348 42.059 -0.077 0.000 1.098 67 L HN -0.170 nan 8.230 nan 0.000 0.456 68 S N 0.917 116.568 115.700 -0.083 0.000 3.628 68 S HA -0.153 4.317 4.470 -0.000 0.000 0.373 68 S C 0.527 175.124 174.600 -0.004 0.000 0.968 68 S CA 0.663 58.836 58.200 -0.045 0.000 1.215 68 S CB -0.926 62.254 63.200 -0.032 0.000 0.912 68 S HN 0.470 nan 8.310 nan 0.000 0.495 69 R N 0.272 120.794 120.500 0.037 0.000 2.944 69 R HA 0.521 4.861 4.340 -0.000 0.000 0.233 69 R C 0.227 176.607 176.300 0.133 0.000 1.346 69 R CA -0.970 55.164 56.100 0.057 0.000 1.082 69 R CB 0.799 31.109 30.300 0.017 0.000 1.434 69 R HN 0.188 nan 8.270 nan 0.000 0.510 70 K N 0.425 120.832 120.400 0.012 0.000 2.090 70 K HA 0.171 4.491 4.320 -0.000 0.000 0.249 70 K C -0.236 176.118 176.600 -0.410 0.000 0.995 70 K CA -0.610 55.654 56.287 -0.039 0.000 0.914 70 K CB 0.717 33.191 32.500 -0.042 0.000 1.057 70 K HN 0.443 nan 8.250 nan 0.000 0.462 71 H N -0.853 117.870 119.070 -0.578 0.000 2.690 71 H HA 0.381 4.937 4.556 -0.000 0.000 0.365 71 H C 0.002 175.115 175.328 -0.358 0.000 1.142 71 H CA 0.961 56.540 56.048 -0.782 0.000 1.417 71 H CB 0.856 30.415 29.762 -0.338 0.000 1.446 71 H HN 0.682 nan 8.280 nan 0.000 0.599 72 G N 1.108 109.273 108.800 -1.057 0.000 2.561 72 G HA2 0.451 4.411 3.960 -0.000 0.000 0.310 72 G HA3 0.451 4.411 3.960 -0.000 0.000 0.310 72 G C -0.507 174.064 174.900 -0.548 0.000 1.292 72 G CA -0.478 44.276 45.100 -0.577 0.000 0.811 72 G HN 0.896 nan 8.290 nan 0.000 0.482 73 G N -0.896 107.764 108.800 -0.233 0.000 2.528 73 G HA2 0.531 4.490 3.960 -0.000 0.000 0.289 73 G HA3 0.531 4.490 3.960 -0.000 0.000 0.289 73 G C -1.374 173.469 174.900 -0.095 0.000 1.192 73 G CA -0.910 44.121 45.100 -0.115 0.000 0.921 73 G HN 0.326 nan 8.290 nan 0.000 0.512 74 P HA -0.042 nan 4.420 nan 0.000 0.220 74 P C 1.562 178.857 177.300 -0.007 0.000 1.148 74 P CA 1.052 64.151 63.100 -0.002 0.000 0.803 74 P CB 0.292 32.018 31.700 0.044 0.000 0.782 75 K N -0.966 119.427 120.400 -0.011 0.000 2.361 75 K HA 0.079 4.399 4.320 -0.000 0.000 0.196 75 K C 0.202 176.788 176.600 -0.023 0.000 1.039 75 K CA 0.424 56.706 56.287 -0.008 0.000 1.001 75 K CB -0.400 32.100 32.500 -0.001 0.000 0.795 75 K HN 0.283 nan 8.250 nan 0.000 0.495 76 D N 1.925 122.298 120.400 -0.046 0.000 2.425 76 D HA -0.050 4.590 4.640 -0.000 0.000 0.247 76 D C 1.185 177.451 176.300 -0.056 0.000 1.147 76 D CA 0.280 54.245 54.000 -0.058 0.000 0.879 76 D CB 1.460 42.203 40.800 -0.094 0.000 1.179 76 D HN 0.044 nan 8.370 nan 0.000 0.456 77 E N 1.872 122.047 120.200 -0.042 0.000 2.049 77 E HA -0.242 4.107 4.350 -0.000 0.000 0.198 77 E C 0.289 176.861 176.600 -0.048 0.000 1.007 77 E CA 1.272 57.653 56.400 -0.033 0.000 0.809 77 E CB 0.133 29.819 29.700 -0.025 0.000 0.749 77 E HN 0.360 nan 8.360 nan 0.000 0.450 78 E N 0.272 120.433 120.200 -0.064 0.000 1.996 78 E HA 0.214 4.564 4.350 -0.000 0.000 0.280 78 E C -0.917 175.597 176.600 -0.143 0.000 1.092 78 E CA -0.288 56.063 56.400 -0.082 0.000 0.862 78 E CB 0.136 29.793 29.700 -0.072 0.000 1.066 78 E HN 0.236 nan 8.360 nan 0.000 0.396 79 R N 1.659 122.066 120.500 -0.155 0.000 2.733 79 R HA 0.465 4.805 4.340 -0.000 0.000 0.272 79 R C -1.045 175.154 176.300 -0.168 0.000 1.029 79 R CA -0.790 55.158 56.100 -0.253 0.000 0.888 79 R CB 0.526 30.710 30.300 -0.194 0.000 1.251 79 R HN 0.386 nan 8.270 nan 0.000 0.464 80 H N -0.557 118.427 119.070 -0.144 0.000 2.505 80 H HA 0.226 4.782 4.556 -0.000 0.000 0.355 80 H C 0.658 175.880 175.328 -0.176 0.000 1.179 80 H CA -0.778 55.181 56.048 -0.148 0.000 1.343 80 H CB 1.698 31.422 29.762 -0.064 0.000 1.501 80 H HN 0.248 nan 8.280 nan 0.000 0.569 81 V N 1.719 121.551 119.914 -0.136 0.000 2.515 81 V HA -0.157 3.963 4.120 -0.000 0.000 0.250 81 V C 2.238 178.342 176.094 0.016 0.000 1.058 81 V CA 2.222 64.421 62.300 -0.168 0.000 1.064 81 V CB -0.625 30.939 31.823 -0.431 0.000 0.675 81 V HN 1.053 nan 8.190 nan 0.000 0.461 82 G N -0.576 108.251 108.800 0.044 0.000 2.848 82 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.208 82 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.208 82 G C 0.170 175.059 174.900 -0.019 0.000 1.152 82 G CA -0.032 45.097 45.100 0.048 0.000 0.789 82 G HN 0.454 nan 8.290 nan 0.000 0.531 83 D N 0.801 121.200 120.400 -0.002 0.000 2.453 83 D HA 0.224 4.864 4.640 -0.000 0.000 0.223 83 D C 0.993 177.343 176.300 0.083 0.000 1.183 83 D CA -0.071 53.927 54.000 -0.005 0.000 0.933 83 D CB 1.174 41.868 40.800 -0.177 0.000 1.038 83 D HN 0.109 nan 8.370 nan 0.000 0.513 84 L N 1.262 122.598 121.223 0.188 0.000 2.700 84 L HA 0.229 4.569 4.340 -0.000 0.000 0.234 84 L C 1.495 178.519 176.870 0.256 0.000 1.156 84 L CA -0.248 54.718 54.840 0.210 0.000 0.946 84 L CB -0.274 41.927 42.059 0.236 0.000 1.216 84 L HN 0.516 nan 8.230 nan 0.000 0.493 85 G N 0.907 109.865 108.800 0.263 0.000 2.528 85 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.262 85 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.262 85 G C -0.170 174.870 174.900 0.234 0.000 1.200 85 G CA -0.309 44.929 45.100 0.229 0.000 0.951 85 G HN 0.323 nan 8.290 nan 0.000 0.566 86 N N -0.454 118.340 118.700 0.157 0.000 2.525 86 N HA 0.686 5.426 4.740 -0.000 0.000 0.288 86 N C -0.180 175.355 175.510 0.043 0.000 1.242 86 N CA 0.274 53.395 53.050 0.117 0.000 0.905 86 N CB 2.160 40.694 38.487 0.079 0.000 1.258 86 N HN 1.399 nan 8.380 nan 0.000 0.551 87 V N -2.432 117.476 119.914 -0.010 0.000 3.007 87 V HA 0.640 4.760 4.120 -0.000 0.000 0.311 87 V C -0.420 175.659 176.094 -0.025 0.000 1.120 87 V CA -0.619 61.616 62.300 -0.109 0.000 0.980 87 V CB 1.618 33.234 31.823 -0.344 0.000 1.033 87 V HN 0.544 nan 8.190 nan 0.000 0.429 88 T N 3.327 117.861 114.554 -0.033 0.000 2.756 88 T HA 0.772 5.122 4.350 -0.000 0.000 0.290 88 T C 0.227 174.933 174.700 0.010 0.000 0.985 88 T CA 0.279 62.385 62.100 0.009 0.000 0.955 88 T CB 1.037 69.904 68.868 -0.001 0.000 0.930 88 T HN 1.372 nan 8.240 nan 0.000 0.451 89 A N 3.542 126.400 122.820 0.062 0.000 2.322 89 A HA 0.642 4.962 4.320 -0.000 0.000 0.269 89 A C 0.329 177.932 177.584 0.032 0.000 1.094 89 A CA -0.757 51.303 52.037 0.038 0.000 0.807 89 A CB 0.321 19.363 19.000 0.070 0.000 1.047 89 A HN 0.869 nan 8.150 nan 0.000 0.487 90 D N -0.218 120.190 120.400 0.013 0.000 2.564 90 D HA 0.391 5.031 4.640 -0.000 0.000 0.273 90 D C 0.711 177.020 176.300 0.015 0.000 1.192 90 D CA -0.422 53.585 54.000 0.011 0.000 1.080 90 D CB 0.290 41.091 40.800 0.001 0.000 1.160 90 D HN 0.324 nan 8.370 nan 0.000 0.607 91 K N -0.797 119.609 120.400 0.011 0.000 2.209 91 K HA -0.048 4.272 4.320 -0.000 0.000 0.204 91 K C 0.884 177.488 176.600 0.007 0.000 1.048 91 K CA 1.262 57.556 56.287 0.011 0.000 0.940 91 K CB -0.401 32.103 32.500 0.008 0.000 0.729 91 K HN 0.235 nan 8.250 nan 0.000 0.451 92 D N 0.464 120.865 120.400 0.002 0.000 2.348 92 D HA 0.018 4.658 4.640 -0.000 0.000 0.216 92 D C 0.990 177.287 176.300 -0.005 0.000 0.970 92 D CA 1.328 55.327 54.000 -0.002 0.000 0.889 92 D CB 0.053 40.851 40.800 -0.004 0.000 0.912 92 D HN 0.507 nan 8.370 nan 0.000 0.524 93 G N 0.039 108.836 108.800 -0.004 0.000 2.132 93 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.228 93 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.228 93 G C 0.061 174.942 174.900 -0.031 0.000 1.000 93 G CA 0.189 45.282 45.100 -0.013 0.000 0.693 93 G HN 0.275 nan 8.290 nan 0.000 0.515 94 V N 0.059 119.956 119.914 -0.027 0.000 2.604 94 V HA 0.851 4.971 4.120 -0.000 0.000 0.305 94 V C 0.363 176.433 176.094 -0.042 0.000 1.043 94 V CA -0.315 61.961 62.300 -0.039 0.000 0.888 94 V CB 1.951 33.756 31.823 -0.030 0.000 0.995 94 V HN 1.252 nan 8.190 nan 0.000 0.429 95 A N 2.761 125.541 122.820 -0.066 0.000 2.267 95 A HA 0.597 4.917 4.320 -0.000 0.000 0.315 95 A C -0.479 177.048 177.584 -0.094 0.000 1.297 95 A CA -0.578 51.412 52.037 -0.080 0.000 0.865 95 A CB 0.264 19.197 19.000 -0.113 0.000 1.165 95 A HN 0.763 nan 8.150 nan 0.000 0.513 96 D N 2.700 123.059 120.400 -0.068 0.000 2.352 96 D HA 0.265 4.905 4.640 -0.000 0.000 0.245 96 D C -0.145 176.111 176.300 -0.072 0.000 1.224 96 D CA 0.409 54.377 54.000 -0.053 0.000 0.879 96 D CB 1.384 42.170 40.800 -0.024 0.000 1.057 96 D HN 0.208 nan 8.370 nan 0.000 0.491 97 V N 2.105 121.962 119.914 -0.096 0.000 2.498 97 V HA 0.350 4.469 4.120 -0.000 0.000 0.279 97 V C 0.523 176.612 176.094 -0.008 0.000 1.048 97 V CA -0.095 62.127 62.300 -0.129 0.000 0.967 97 V CB 1.461 33.123 31.823 -0.270 0.000 0.988 97 V HN 0.451 nan 8.190 nan 0.000 0.473 98 S N 5.601 121.302 115.700 0.001 0.000 2.652 98 S HA 0.727 5.197 4.470 -0.000 0.000 0.273 98 S C -1.111 173.515 174.600 0.044 0.000 1.172 98 S CA -0.419 57.820 58.200 0.065 0.000 1.009 98 S CB 0.491 63.717 63.200 0.044 0.000 1.094 98 S HN 0.556 nan 8.310 nan 0.000 0.471 99 I N 2.639 123.253 120.570 0.074 0.000 3.174 99 I HA 0.596 4.766 4.170 -0.000 0.000 0.313 99 I C -0.696 175.475 176.117 0.091 0.000 1.155 99 I CA -0.855 60.491 61.300 0.077 0.000 0.977 99 I CB 2.488 40.552 38.000 0.107 0.000 1.248 99 I HN 0.633 nan 8.210 nan 0.000 0.453 100 E N 1.936 122.187 120.200 0.086 0.000 2.290 100 E HA 0.472 4.822 4.350 -0.000 0.000 0.274 100 E C -2.068 174.590 176.600 0.097 0.000 0.889 100 E CA -0.483 55.972 56.400 0.092 0.000 0.760 100 E CB 2.484 32.223 29.700 0.065 0.000 1.206 100 E HN 0.569 nan 8.360 nan 0.000 0.419 101 D N 1.406 121.876 120.400 0.116 0.000 2.857 101 D HA 0.381 5.021 4.640 -0.000 0.000 0.227 101 D C -0.853 175.517 176.300 0.116 0.000 1.192 101 D CA -0.479 53.590 54.000 0.116 0.000 0.857 101 D CB 2.124 43.009 40.800 0.143 0.000 1.645 101 D HN 0.227 nan 8.370 nan 0.000 0.482 102 S N 1.022 116.782 115.700 0.100 0.000 2.650 102 S HA 0.132 4.602 4.470 -0.000 0.000 0.240 102 S C 1.041 175.710 174.600 0.115 0.000 1.007 102 S CA -0.289 57.968 58.200 0.096 0.000 0.984 102 S CB 0.753 63.995 63.200 0.070 0.000 0.910 102 S HN 0.367 nan 8.310 nan 0.000 0.509 103 V N 1.962 121.954 119.914 0.131 0.000 2.672 103 V HA 0.265 4.385 4.120 -0.000 0.000 0.242 103 V C 0.997 177.229 176.094 0.230 0.000 1.059 103 V CA 0.351 62.752 62.300 0.167 0.000 1.081 103 V CB -0.220 31.659 31.823 0.093 0.000 0.752 103 V HN 0.603 nan 8.190 nan 0.000 0.472 104 I N -1.443 119.239 120.570 0.187 0.000 2.764 104 I HA 0.589 4.759 4.170 -0.000 0.000 0.294 104 I C -0.004 176.234 176.117 0.203 0.000 1.045 104 I CA 0.397 61.823 61.300 0.210 0.000 1.340 104 I CB 1.340 39.457 38.000 0.195 0.000 1.436 104 I HN 0.081 nan 8.210 nan 0.000 0.567 105 S N 3.253 119.066 115.700 0.189 0.000 2.618 105 S HA 0.572 5.042 4.470 -0.000 0.000 0.277 105 S C -0.043 174.600 174.600 0.072 0.000 1.138 105 S CA -0.868 57.414 58.200 0.137 0.000 0.844 105 S CB 1.786 65.071 63.200 0.141 0.000 1.127 105 S HN 0.719 nan 8.310 nan 0.000 0.474 106 L N 2.186 123.443 121.223 0.056 0.000 2.769 106 L HA 0.366 4.706 4.340 -0.000 0.000 0.240 106 L C 0.229 177.108 176.870 0.016 0.000 1.163 106 L CA -0.016 54.833 54.840 0.015 0.000 0.962 106 L CB 0.065 42.143 42.059 0.032 0.000 1.258 106 L HN 0.709 nan 8.230 nan 0.000 0.513 107 S N -1.816 113.905 115.700 0.034 0.000 2.611 107 S HA 0.794 5.264 4.470 -0.000 0.000 0.268 107 S C -0.132 174.491 174.600 0.039 0.000 1.156 107 S CA -0.070 58.147 58.200 0.028 0.000 0.817 107 S CB 2.175 65.388 63.200 0.022 0.000 1.122 107 S HN 0.334 nan 8.310 nan 0.000 0.466 108 G N 1.696 110.514 108.800 0.030 0.000 2.632 108 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.224 108 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.224 108 G C 0.117 175.057 174.900 0.067 0.000 1.341 108 G CA 1.012 46.127 45.100 0.025 0.000 0.880 108 G HN 1.440 nan 8.290 nan 0.000 0.566 109 D N -1.206 119.229 120.400 0.059 0.000 2.317 109 D HA 0.012 4.651 4.640 -0.000 0.000 0.211 109 D C 1.601 178.116 176.300 0.358 0.000 0.966 109 D CA 1.877 55.967 54.000 0.150 0.000 0.876 109 D CB -0.216 40.638 40.800 0.089 0.000 0.927 109 D HN 0.662 nan 8.370 nan 0.000 0.519 110 H N -0.925 118.239 119.070 0.156 0.000 2.505 110 H HA 0.209 4.765 4.556 -0.000 0.000 0.286 110 H C 0.163 175.677 175.328 0.309 0.000 1.072 110 H CA -0.830 55.383 56.048 0.275 0.000 1.141 110 H CB 0.227 30.075 29.762 0.143 0.000 1.550 110 H HN 0.139 nan 8.280 nan 0.000 0.547 111 C N 2.486 121.949 119.300 0.272 0.000 2.634 111 C HA 0.050 4.510 4.460 -0.000 0.000 0.418 111 C C 1.971 176.910 174.990 -0.084 0.000 1.373 111 C CA -0.265 58.803 59.018 0.083 0.000 1.756 111 C CB -1.232 26.524 27.740 0.028 0.000 2.589 111 C HN 0.689 nan 8.230 nan 0.000 0.602 112 I N 4.915 125.384 120.570 -0.168 0.000 3.928 112 I HA 0.331 4.501 4.170 -0.000 0.000 0.335 112 I C 0.088 175.994 176.117 -0.351 0.000 1.325 112 I CA -0.341 60.737 61.300 -0.370 0.000 1.107 112 I CB -0.529 37.275 38.000 -0.327 0.000 1.014 112 I HN 0.349 nan 8.210 nan 0.000 0.400 113 I N 3.305 123.726 120.570 -0.249 0.000 2.648 113 I HA 0.184 4.354 4.170 -0.000 0.000 0.284 113 I C 1.594 177.597 176.117 -0.189 0.000 1.153 113 I CA 0.697 61.870 61.300 -0.212 0.000 1.426 113 I CB -0.279 37.639 38.000 -0.136 0.000 1.381 113 I HN 0.569 nan 8.210 nan 0.000 0.571 114 G N 5.614 114.313 108.800 -0.167 0.000 2.148 114 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.254 114 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.254 114 G C 0.647 175.465 174.900 -0.137 0.000 0.981 114 G CA 0.001 45.028 45.100 -0.122 0.000 0.670 114 G HN 0.602 nan 8.290 nan 0.000 0.528 115 R N -0.929 119.445 120.500 -0.209 0.000 2.867 115 R HA 0.730 5.070 4.340 -0.000 0.000 0.227 115 R C -0.467 175.739 176.300 -0.158 0.000 1.372 115 R CA -0.322 55.642 56.100 -0.226 0.000 1.083 115 R CB 0.824 30.872 30.300 -0.420 0.000 1.596 115 R HN 0.127 nan 8.270 nan 0.000 0.522 116 T N 1.479 115.966 114.554 -0.111 0.000 2.824 116 T HA 0.307 4.657 4.350 -0.000 0.000 0.282 116 T C -1.115 173.556 174.700 -0.049 0.000 0.993 116 T CA -0.606 61.456 62.100 -0.064 0.000 0.967 116 T CB 1.315 70.171 68.868 -0.019 0.000 0.960 116 T HN 0.127 nan 8.240 nan 0.000 0.441 117 L N 4.961 126.138 121.223 -0.077 0.000 2.292 117 L HA 0.696 5.035 4.340 -0.000 0.000 0.284 117 L C -0.962 175.836 176.870 -0.120 0.000 1.065 117 L CA -0.108 54.669 54.840 -0.104 0.000 0.806 117 L CB 0.843 42.864 42.059 -0.064 0.000 1.175 117 L HN 0.441 nan 8.230 nan 0.000 0.431 118 V N 5.669 125.488 119.914 -0.160 0.000 2.638 118 V HA 0.445 4.565 4.120 -0.000 0.000 0.306 118 V C -0.568 175.433 176.094 -0.155 0.000 1.052 118 V CA -0.823 61.346 62.300 -0.218 0.000 0.885 118 V CB 1.945 33.501 31.823 -0.445 0.000 0.999 118 V HN 0.538 nan 8.190 nan 0.000 0.424 119 V N 4.903 124.775 119.914 -0.070 0.000 2.472 119 V HA 0.574 4.694 4.120 -0.000 0.000 0.290 119 V C -0.389 175.656 176.094 -0.083 0.000 1.037 119 V CA -0.137 62.206 62.300 0.071 0.000 0.908 119 V CB 1.340 33.238 31.823 0.126 0.000 0.985 119 V HN 0.892 nan 8.190 nan 0.000 0.454 120 H N 3.643 122.789 119.070 0.127 0.000 2.595 120 H HA 0.311 4.867 4.556 -0.000 0.000 0.346 120 H C 0.644 176.120 175.328 0.246 0.000 1.181 120 H CA -0.014 56.123 56.048 0.149 0.000 1.242 120 H CB 2.067 31.918 29.762 0.149 0.000 1.652 120 H HN 0.854 nan 8.280 nan 0.000 0.548 121 E N 1.408 121.818 120.200 0.349 0.000 2.077 121 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 121 E C -0.400 176.344 176.600 0.240 0.000 0.989 121 E CA 1.194 57.766 56.400 0.286 0.000 0.800 121 E CB 0.380 30.190 29.700 0.183 0.000 0.746 121 E HN 0.440 nan 8.360 nan 0.000 0.452 122 K N -0.618 119.871 120.400 0.148 0.000 2.346 122 K HA 0.582 4.902 4.320 -0.000 0.000 0.238 122 K C -0.866 175.713 176.600 -0.036 0.000 1.039 122 K CA -0.607 55.673 56.287 -0.013 0.000 0.861 122 K CB 1.536 34.043 32.500 0.011 0.000 1.278 122 K HN 0.048 nan 8.250 nan 0.000 0.460 123 A N 1.150 123.922 122.820 -0.081 0.000 2.462 123 A HA 0.032 4.352 4.320 -0.000 0.000 0.243 123 A C -0.361 177.243 177.584 0.034 0.000 1.076 123 A CA 0.029 52.046 52.037 -0.034 0.000 0.773 123 A CB 0.007 18.982 19.000 -0.041 0.000 1.010 123 A HN 0.664 nan 8.150 nan 0.000 0.493 124 D N 1.381 121.837 120.400 0.094 0.000 2.317 124 D HA 0.132 4.772 4.640 -0.000 0.000 0.252 124 D C 0.252 176.634 176.300 0.136 0.000 1.174 124 D CA -0.176 53.925 54.000 0.168 0.000 0.866 124 D CB 1.008 42.002 40.800 0.324 0.000 1.127 124 D HN 0.534 nan 8.370 nan 0.000 0.467 125 D N 3.855 124.323 120.400 0.113 0.000 2.328 125 D HA -0.048 4.592 4.640 -0.000 0.000 0.226 125 D C 1.239 177.602 176.300 0.105 0.000 1.066 125 D CA -0.131 53.918 54.000 0.082 0.000 0.861 125 D CB -0.545 40.282 40.800 0.045 0.000 0.912 125 D HN 0.564 nan 8.370 nan 0.000 0.521 126 L N -1.361 119.970 121.223 0.179 0.000 4.232 126 L HA -0.241 4.099 4.340 -0.000 0.000 0.415 126 L C 1.274 178.183 176.870 0.065 0.000 1.168 126 L CA 0.334 55.233 54.840 0.099 0.000 0.966 126 L CB -2.186 39.894 42.059 0.035 0.000 2.052 126 L HN 0.454 nan 8.230 nan 0.000 0.887 127 G N -0.450 108.452 108.800 0.170 0.000 2.131 127 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.223 127 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.223 127 G C 0.476 175.402 174.900 0.043 0.000 0.990 127 G CA 0.425 45.594 45.100 0.114 0.000 0.671 127 G HN 0.493 nan 8.290 nan 0.000 0.521 128 K N -0.016 120.408 120.400 0.039 0.000 2.478 128 K HA 0.339 4.659 4.320 -0.000 0.000 0.205 128 K C 2.029 178.638 176.600 0.015 0.000 1.033 128 K CA 0.259 56.557 56.287 0.018 0.000 1.091 128 K CB 0.862 33.370 32.500 0.014 0.000 0.844 128 K HN 0.251 nan 8.250 nan 0.000 0.507 129 G N 0.725 109.536 108.800 0.018 0.000 2.572 129 G HA2 0.016 3.975 3.960 -0.000 0.000 0.216 129 G HA3 0.016 3.975 3.960 -0.000 0.000 0.216 129 G C 0.971 175.874 174.900 0.004 0.000 1.133 129 G CA 0.494 45.600 45.100 0.009 0.000 0.791 129 G HN 0.388 nan 8.290 nan 0.000 0.538 130 G N -0.070 108.732 108.800 0.003 0.000 2.160 130 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.244 130 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.244 130 G C -0.055 174.844 174.900 -0.002 0.000 1.022 130 G CA 0.490 45.590 45.100 0.000 0.000 0.741 130 G HN 1.215 nan 8.290 nan 0.000 0.508 131 N N -2.037 116.660 118.700 -0.004 0.000 2.732 131 N HA 0.458 5.197 4.740 -0.000 0.000 0.259 131 N C 0.606 176.109 175.510 -0.012 0.000 1.402 131 N CA -0.377 52.669 53.050 -0.008 0.000 0.829 131 N CB 0.422 38.903 38.487 -0.009 0.000 1.495 131 N HN 0.021 nan 8.380 nan 0.000 0.511 132 E N -0.329 119.863 120.200 -0.013 0.000 2.058 132 E HA -0.273 4.077 4.350 -0.000 0.000 0.194 132 E C 0.649 177.232 176.600 -0.029 0.000 0.997 132 E CA 1.675 58.065 56.400 -0.017 0.000 0.801 132 E CB -0.012 29.679 29.700 -0.015 0.000 0.746 132 E HN 0.745 nan 8.360 nan 0.000 0.450 133 E N 0.700 120.879 120.200 -0.036 0.000 2.160 133 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 133 E C 1.979 178.529 176.600 -0.084 0.000 0.991 133 E CA 1.157 57.520 56.400 -0.061 0.000 0.810 133 E CB -0.210 29.459 29.700 -0.051 0.000 0.742 133 E HN 0.042 nan 8.360 nan 0.000 0.466 134 S N -1.068 114.602 115.700 -0.050 0.000 2.382 134 S HA -0.158 4.312 4.470 -0.000 0.000 0.228 134 S C 1.971 176.562 174.600 -0.016 0.000 1.027 134 S CA 1.931 60.109 58.200 -0.035 0.000 0.991 134 S CB -0.667 62.533 63.200 -0.001 0.000 0.823 134 S HN 0.627 nan 8.310 nan 0.000 0.469 135 T N -1.546 113.003 114.554 -0.009 0.000 3.118 135 T HA 0.185 4.535 4.350 -0.000 0.000 0.260 135 T C 1.387 176.108 174.700 0.035 0.000 1.139 135 T CA 0.530 62.641 62.100 0.020 0.000 1.085 135 T CB -0.066 68.806 68.868 0.008 0.000 0.934 135 T HN 0.423 nan 8.240 nan 0.000 0.518 136 K N 0.969 121.344 120.400 -0.042 0.000 2.266 136 K HA 0.130 4.450 4.320 -0.000 0.000 0.209 136 K C 2.150 178.554 176.600 -0.327 0.000 1.065 136 K CA 1.108 57.352 56.287 -0.072 0.000 0.946 136 K CB 0.225 32.660 32.500 -0.110 0.000 1.069 136 K HN 0.421 nan 8.250 nan 0.000 0.472 137 T N -2.680 111.567 114.554 -0.510 0.000 3.040 137 T HA 0.254 4.604 4.350 -0.000 0.000 0.266 137 T C 1.237 175.477 174.700 -0.766 0.000 1.005 137 T CA 0.274 61.931 62.100 -0.739 0.000 0.906 137 T CB 0.901 69.517 68.868 -0.420 0.000 1.082 137 T HN 0.368 nan 8.240 nan 0.000 0.531 138 G N 2.558 110.899 108.800 -0.765 0.000 2.175 138 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.265 138 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.265 138 G C 0.486 175.329 174.900 -0.095 0.000 0.979 138 G CA 0.218 45.175 45.100 -0.238 0.000 0.663 138 G HN 0.651 nan 8.290 nan 0.000 0.533 139 N N -2.248 116.372 118.700 -0.134 0.000 2.747 139 N HA -0.250 4.490 4.740 -0.000 0.000 0.249 139 N C 1.398 176.878 175.510 -0.050 0.000 1.107 139 N CA 1.471 54.479 53.050 -0.070 0.000 0.707 139 N CB -1.359 37.108 38.487 -0.033 0.000 1.054 139 N HN 1.539 nan 8.380 nan 0.000 0.555 140 A N -0.028 122.734 122.820 -0.097 0.000 2.206 140 A HA 0.406 4.726 4.320 -0.000 0.000 0.211 140 A C 1.623 179.212 177.584 0.008 0.000 1.158 140 A CA 1.802 53.788 52.037 -0.086 0.000 0.761 140 A CB -0.259 18.597 19.000 -0.239 0.000 0.801 140 A HN 1.168 nan 8.150 nan 0.000 0.473 141 G N -0.639 108.176 108.800 0.024 0.000 2.552 141 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.265 141 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.265 141 G C 0.296 175.355 174.900 0.265 0.000 1.234 141 G CA -0.107 45.064 45.100 0.117 0.000 0.944 141 G HN 0.975 nan 8.290 nan 0.000 0.568 142 S N 0.352 116.175 115.700 0.205 0.000 2.559 142 S HA 0.329 4.799 4.470 -0.000 0.000 0.282 142 S C 0.876 175.594 174.600 0.196 0.000 1.336 142 S CA 0.271 58.577 58.200 0.176 0.000 1.037 142 S CB 0.475 63.736 63.200 0.102 0.000 0.853 142 S HN 0.649 nan 8.310 nan 0.000 0.523 143 R N 1.932 122.455 120.500 0.038 0.000 2.205 143 R HA 0.264 4.604 4.340 -0.000 0.000 0.342 143 R C 0.732 176.978 176.300 -0.090 0.000 1.058 143 R CA -0.224 55.776 56.100 -0.167 0.000 0.904 143 R CB 0.187 30.366 30.300 -0.202 0.000 1.089 143 R HN 0.585 nan 8.270 nan 0.000 0.471 144 L N 1.345 122.523 121.223 -0.074 0.000 2.049 144 L HA 0.151 4.491 4.340 -0.000 0.000 0.203 144 L C 0.881 177.716 176.870 -0.058 0.000 1.074 144 L CA 0.786 55.601 54.840 -0.041 0.000 0.749 144 L CB -0.050 41.993 42.059 -0.027 0.000 0.907 144 L HN 0.540 nan 8.230 nan 0.000 0.439 145 A N -1.117 121.658 122.820 -0.075 0.000 2.486 145 A HA 0.597 4.916 4.320 -0.000 0.000 0.300 145 A C -0.807 176.732 177.584 -0.075 0.000 1.048 145 A CA -0.677 51.324 52.037 -0.061 0.000 0.696 145 A CB 1.334 20.311 19.000 -0.038 0.000 1.278 145 A HN 0.366 nan 8.150 nan 0.000 0.405 146 c N -0.508 118.051 118.600 -0.069 0.000 3.318 146 c HA 1.088 5.658 4.570 -0.000 0.000 0.329 146 c C 0.241 174.304 174.090 -0.045 0.000 1.449 146 c CA -0.206 56.077 56.329 -0.076 0.000 1.397 146 c CB 1.218 43.658 42.510 -0.118 0.000 1.810 146 c HN 2.299 nan 8.230 nan 0.000 0.449 147 G N -0.465 108.308 108.800 -0.044 0.000 2.579 147 G HA2 0.564 4.524 3.960 -0.000 0.000 0.292 147 G HA3 0.564 4.524 3.960 -0.000 0.000 0.292 147 G C -1.736 173.139 174.900 -0.042 0.000 1.484 147 G CA -0.407 44.674 45.100 -0.032 0.000 0.813 147 G HN 1.165 nan 8.290 nan 0.000 0.515 148 V N 1.153 121.042 119.914 -0.042 0.000 2.649 148 V HA 0.352 4.472 4.120 -0.000 0.000 0.292 148 V C 0.510 176.557 176.094 -0.077 0.000 1.055 148 V CA -0.317 61.948 62.300 -0.058 0.000 1.023 148 V CB 1.410 33.206 31.823 -0.045 0.000 0.992 148 V HN 0.549 nan 8.190 nan 0.000 0.480 149 I N 4.035 124.529 120.570 -0.127 0.000 2.301 149 I HA 0.485 4.655 4.170 -0.000 0.000 0.292 149 I C 0.856 176.880 176.117 -0.155 0.000 1.046 149 I CA 0.466 61.655 61.300 -0.184 0.000 1.282 149 I CB 0.823 38.617 38.000 -0.343 0.000 1.409 149 I HN 0.742 nan 8.210 nan 0.000 0.484 150 G N 6.417 115.152 108.800 -0.107 0.000 2.473 150 G HA2 0.677 4.637 3.960 -0.000 0.000 0.321 150 G HA3 0.677 4.637 3.960 -0.000 0.000 0.321 150 G C -0.468 174.394 174.900 -0.063 0.000 1.200 150 G CA -0.802 44.251 45.100 -0.078 0.000 0.963 150 G HN 0.444 nan 8.290 nan 0.000 0.483 151 I N 1.088 121.629 120.570 -0.049 0.000 2.648 151 I HA 0.325 4.495 4.170 -0.000 0.000 0.284 151 I C 0.945 177.054 176.117 -0.012 0.000 1.153 151 I CA 0.289 61.572 61.300 -0.028 0.000 1.426 151 I CB 1.049 39.036 38.000 -0.021 0.000 1.381 151 I HN 0.532 nan 8.210 nan 0.000 0.571 152 A N 6.275 129.096 122.820 0.001 0.000 2.387 152 A HA 0.600 4.920 4.320 -0.000 0.000 0.303 152 A C -0.626 176.971 177.584 0.021 0.000 1.145 152 A CA -0.548 51.495 52.037 0.009 0.000 0.801 152 A CB 1.647 20.654 19.000 0.010 0.000 1.342 152 A HN 0.703 nan 8.150 nan 0.000 0.440 153 Q N 0.000 119.815 119.800 0.024 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.822 55.803 0.031 0.000 1.022 153 Q CB 0.000 28.753 28.738 0.024 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481