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 3ltv_1_C DATA FIRST_RESID 1 DATA SEQUENCE AMKAVCVLKG DGPVQGTIHF EQKASGEPVV LSGQITGLTE GQHGFHVHQY DATA SEQUENCE GDNTQGcTSA GPHFNPHSKK HGGPADEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGXXX 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 0.000 177.608 177.584 0.040 0.000 1.274 1 A CA 0.000 52.056 52.037 0.033 0.000 0.836 1 A CB 0.000 19.016 19.000 0.027 0.000 0.831 2 M N 2.150 121.780 119.600 0.050 0.000 2.129 2 M HA 0.406 4.886 4.480 0.000 0.000 0.348 2 M C -0.081 176.269 176.300 0.082 0.000 1.116 2 M CA 0.200 55.535 55.300 0.059 0.000 1.022 2 M CB 1.644 34.279 32.600 0.059 0.000 1.599 2 M HN 0.495 nan 8.290 nan 0.000 0.449 3 K N 2.066 122.515 120.400 0.081 0.000 2.259 3 K HA 0.887 5.207 4.320 0.000 0.000 0.252 3 K C -1.142 175.523 176.600 0.108 0.000 0.936 3 K CA -0.620 55.737 56.287 0.116 0.000 0.810 3 K CB 2.435 34.998 32.500 0.106 0.000 1.143 3 K HN 0.758 nan 8.250 nan 0.000 0.427 4 A N 1.452 124.370 122.820 0.163 0.000 2.566 4 A HA 0.791 5.111 4.320 0.000 0.000 0.292 4 A C -1.697 176.000 177.584 0.189 0.000 1.112 4 A CA -0.690 51.393 52.037 0.077 0.000 0.707 4 A CB 1.980 20.915 19.000 -0.108 0.000 1.302 4 A HN 0.426 nan 8.150 nan 0.000 0.409 5 V N -0.796 119.160 119.914 0.069 0.000 3.147 5 V HA 0.738 4.858 4.120 0.000 0.000 0.306 5 V C -1.497 174.605 176.094 0.015 0.000 1.209 5 V CA -0.193 62.162 62.300 0.091 0.000 1.023 5 V CB 1.909 33.729 31.823 -0.004 0.000 1.059 5 V HN 1.854 nan 8.190 nan 0.000 0.435 6 C N 5.243 124.579 119.300 0.061 0.000 2.607 6 C HA 0.752 5.212 4.460 0.000 0.000 0.350 6 C C -1.051 173.951 174.990 0.021 0.000 1.101 6 C CA -0.332 58.714 59.018 0.046 0.000 1.282 6 C CB 0.490 28.310 27.740 0.133 0.000 1.825 6 C HN 0.853 nan 8.230 nan 0.000 0.460 7 V N 7.058 126.967 119.914 -0.009 0.000 2.439 7 V HA 0.463 4.583 4.120 0.000 0.000 0.282 7 V C -0.022 176.069 176.094 -0.005 0.000 1.039 7 V CA -0.341 61.952 62.300 -0.011 0.000 0.913 7 V CB 1.440 33.253 31.823 -0.017 0.000 0.983 7 V HN 0.753 nan 8.190 nan 0.000 0.460 8 L N 6.297 127.521 121.223 0.002 0.000 2.265 8 L HA 0.581 4.921 4.340 0.000 0.000 0.289 8 L C 0.076 176.936 176.870 -0.016 0.000 1.033 8 L CA -0.371 54.465 54.840 -0.007 0.000 0.814 8 L CB 0.917 42.983 42.059 0.011 0.000 1.203 8 L HN 0.546 nan 8.230 nan 0.000 0.423 9 K N 2.417 122.800 120.400 -0.028 0.000 2.328 9 K HA 0.828 5.149 4.320 0.000 0.000 0.246 9 K C -0.158 176.418 176.600 -0.040 0.000 0.955 9 K CA -0.667 55.603 56.287 -0.028 0.000 0.817 9 K CB 2.726 35.211 32.500 -0.025 0.000 1.208 9 K HN 0.661 nan 8.250 nan 0.000 0.432 10 G N -0.102 108.677 108.800 -0.035 0.000 3.015 10 G HA2 0.224 4.184 3.960 0.000 0.000 0.281 10 G HA3 0.224 4.184 3.960 0.000 0.000 0.281 10 G C -0.476 174.407 174.900 -0.029 0.000 1.386 10 G CA -0.449 44.627 45.100 -0.040 0.000 0.959 10 G HN 0.409 nan 8.290 nan 0.000 0.522 11 D N -0.437 119.947 120.400 -0.026 0.000 2.349 11 D HA 0.165 4.805 4.640 0.000 0.000 0.224 11 D C 1.296 177.589 176.300 -0.012 0.000 1.029 11 D CA 0.778 54.768 54.000 -0.018 0.000 0.879 11 D CB 0.629 41.419 40.800 -0.016 0.000 0.906 11 D HN 0.416 nan 8.370 nan 0.000 0.528 12 G N 0.443 109.236 108.800 -0.012 0.000 3.209 12 G HA2 0.387 4.347 3.960 0.000 0.000 0.236 12 G HA3 0.387 4.347 3.960 0.000 0.000 0.236 12 G C -2.016 172.878 174.900 -0.010 0.000 1.329 12 G CA -0.737 44.358 45.100 -0.007 0.000 1.015 12 G HN -0.166 nan 8.290 nan 0.000 0.571 13 P HA 0.170 nan 4.420 nan 0.000 0.249 13 P C 0.097 177.386 177.300 -0.017 0.000 1.229 13 P CA -0.114 62.980 63.100 -0.010 0.000 0.788 13 P CB 0.326 32.024 31.700 -0.005 0.000 1.072 14 V N 2.586 122.485 119.914 -0.024 0.000 2.381 14 V HA 0.117 4.237 4.120 0.000 0.000 0.257 14 V C 0.532 176.609 176.094 -0.028 0.000 1.057 14 V CA 0.340 62.617 62.300 -0.038 0.000 1.013 14 V CB -0.856 30.936 31.823 -0.051 0.000 1.069 14 V HN 0.269 nan 8.190 nan 0.000 0.484 15 Q N 4.075 123.863 119.800 -0.021 0.000 2.511 15 Q HA 0.910 5.250 4.340 0.000 0.000 0.289 15 Q C -0.380 175.619 176.000 -0.000 0.000 1.021 15 Q CA -0.701 55.096 55.803 -0.010 0.000 0.785 15 Q CB 2.882 31.614 28.738 -0.009 0.000 1.472 15 Q HN 0.707 nan 8.270 nan 0.000 0.411 16 G N -0.007 108.797 108.800 0.008 0.000 2.324 16 G HA2 0.432 4.392 3.960 0.000 0.000 0.293 16 G HA3 0.432 4.392 3.960 0.000 0.000 0.293 16 G C -1.560 173.351 174.900 0.018 0.000 1.297 16 G CA -0.426 44.684 45.100 0.016 0.000 0.853 16 G HN 0.597 nan 8.290 nan 0.000 0.535 17 T N 0.765 115.329 114.554 0.016 0.000 2.861 17 T HA 0.663 5.014 4.350 0.000 0.000 0.287 17 T C -0.612 174.076 174.700 -0.019 0.000 1.003 17 T CA -0.451 61.637 62.100 -0.020 0.000 0.977 17 T CB 1.370 70.213 68.868 -0.042 0.000 0.996 17 T HN 0.512 nan 8.240 nan 0.000 0.448 18 I N 3.167 123.715 120.570 -0.037 0.000 2.466 18 I HA 0.347 4.517 4.170 0.000 0.000 0.289 18 I C -0.056 176.009 176.117 -0.087 0.000 1.026 18 I CA -0.736 60.547 61.300 -0.028 0.000 1.078 18 I CB 1.614 39.658 38.000 0.072 0.000 1.249 18 I HN 0.626 nan 8.210 nan 0.000 0.429 19 H N 5.744 124.797 119.070 -0.028 0.000 2.479 19 H HA 0.521 5.077 4.556 0.000 0.000 0.335 19 H C -1.193 174.079 175.328 -0.094 0.000 1.142 19 H CA -0.213 55.877 56.048 0.068 0.000 1.234 19 H CB 2.026 31.815 29.762 0.044 0.000 1.503 19 H HN 0.330 nan 8.280 nan 0.000 0.510 20 F N 0.902 120.948 119.950 0.159 0.000 2.493 20 F HA 0.276 4.803 4.527 0.000 0.000 0.329 20 F C 0.356 176.213 175.800 0.094 0.000 1.126 20 F CA -0.564 57.503 58.000 0.111 0.000 0.937 20 F CB 2.131 41.182 39.000 0.086 0.000 1.146 20 F HN 0.414 nan 8.300 nan 0.000 0.442 21 E N 2.769 123.093 120.200 0.206 0.000 2.263 21 E HA 0.265 4.615 4.350 0.000 0.000 0.268 21 E C -1.555 175.116 176.600 0.118 0.000 0.884 21 E CA -0.722 55.763 56.400 0.142 0.000 0.766 21 E CB 2.024 31.776 29.700 0.087 0.000 1.196 21 E HN 0.623 nan 8.360 nan 0.000 0.416 22 Q N 3.847 123.712 119.800 0.107 0.000 2.309 22 Q HA 0.213 4.553 4.340 0.000 0.000 0.270 22 Q C 0.037 176.075 176.000 0.062 0.000 1.023 22 Q CA -0.284 55.570 55.803 0.086 0.000 0.758 22 Q CB 1.588 30.385 28.738 0.097 0.000 1.247 22 Q HN 0.532 nan 8.270 nan 0.000 0.455 23 K N 1.959 122.388 120.400 0.048 0.000 2.116 23 K HA 0.135 4.455 4.320 0.000 0.000 0.203 23 K C -0.097 176.523 176.600 0.032 0.000 1.052 23 K CA 1.229 57.538 56.287 0.036 0.000 0.952 23 K CB 0.366 32.882 32.500 0.027 0.000 0.729 23 K HN 0.562 nan 8.250 nan 0.000 0.446 24 A N -0.545 122.294 122.820 0.032 0.000 2.599 24 A HA 0.461 4.781 4.320 0.000 0.000 0.290 24 A C -0.994 176.607 177.584 0.030 0.000 1.101 24 A CA -0.813 51.241 52.037 0.028 0.000 0.674 24 A CB 1.196 20.209 19.000 0.021 0.000 1.277 24 A HN 0.114 nan 8.150 nan 0.000 0.419 25 S N -0.143 115.573 115.700 0.027 0.000 2.561 25 S HA 0.369 4.839 4.470 0.000 0.000 0.294 25 S C 1.492 176.106 174.600 0.023 0.000 1.294 25 S CA 1.149 59.366 58.200 0.027 0.000 1.055 25 S CB 0.305 63.518 63.200 0.023 0.000 0.819 25 S HN 2.537 nan 8.310 nan 0.000 0.503 26 G N 1.191 110.005 108.800 0.024 0.000 2.205 26 G HA2 -0.264 3.696 3.960 0.000 0.000 0.269 26 G HA3 -0.264 3.696 3.960 0.000 0.000 0.269 26 G C 0.080 174.989 174.900 0.016 0.000 0.977 26 G CA 0.454 45.562 45.100 0.013 0.000 0.652 26 G HN 0.676 nan 8.290 nan 0.000 0.539 27 E N 0.990 121.205 120.200 0.026 0.000 2.391 27 E HA 0.316 4.666 4.350 0.000 0.000 0.255 27 E C -2.085 174.538 176.600 0.039 0.000 1.187 27 E CA -1.524 54.893 56.400 0.028 0.000 0.941 27 E CB 0.239 29.957 29.700 0.031 0.000 1.010 27 E HN 0.177 nan 8.360 nan 0.000 0.458 28 P HA 0.057 nan 4.420 nan 0.000 0.272 28 P C -0.660 176.680 177.300 0.067 0.000 1.230 28 P CA -0.141 62.987 63.100 0.047 0.000 0.788 28 P CB 0.550 32.269 31.700 0.032 0.000 0.949 29 V N 2.767 122.735 119.914 0.090 0.000 2.398 29 V HA 0.217 4.337 4.120 0.000 0.000 0.286 29 V C 0.093 176.231 176.094 0.074 0.000 1.026 29 V CA -0.597 61.774 62.300 0.119 0.000 0.868 29 V CB 1.796 33.741 31.823 0.204 0.000 0.982 29 V HN 0.207 nan 8.190 nan 0.000 0.443 30 V N 6.518 126.462 119.914 0.049 0.000 2.407 30 V HA 0.424 4.544 4.120 0.000 0.000 0.278 30 V C -0.348 175.699 176.094 -0.078 0.000 1.037 30 V CA -0.508 61.788 62.300 -0.006 0.000 0.900 30 V CB 1.345 33.167 31.823 -0.002 0.000 0.983 30 V HN 0.567 nan 8.190 nan 0.000 0.459 31 L N 5.562 126.700 121.223 -0.141 0.000 2.294 31 L HA 0.590 4.930 4.340 0.000 0.000 0.283 31 L C 0.306 177.067 176.870 -0.181 0.000 1.015 31 L CA 0.466 55.137 54.840 -0.281 0.000 0.831 31 L CB 1.676 43.549 42.059 -0.310 0.000 1.217 31 L HN 0.850 nan 8.230 nan 0.000 0.420 32 S N 0.924 116.546 115.700 -0.131 0.000 2.638 32 S HA 1.046 5.517 4.470 0.000 0.000 0.302 32 S C -0.006 174.590 174.600 -0.006 0.000 1.096 32 S CA -0.223 57.939 58.200 -0.063 0.000 0.953 32 S CB 2.407 65.588 63.200 -0.031 0.000 1.107 32 S HN 1.032 nan 8.310 nan 0.000 0.503 33 G N 0.024 108.828 108.800 0.006 0.000 2.278 33 G HA2 0.348 4.308 3.960 0.000 0.000 0.265 33 G HA3 0.348 4.308 3.960 0.000 0.000 0.265 33 G C -1.897 173.002 174.900 -0.001 0.000 1.329 33 G CA -0.342 44.783 45.100 0.042 0.000 1.017 33 G HN 0.951 nan 8.290 nan 0.000 0.472 34 Q N -1.089 118.716 119.800 0.009 0.000 2.575 34 Q HA 0.699 5.039 4.340 0.000 0.000 0.290 34 Q C -1.745 174.259 176.000 0.007 0.000 0.963 34 Q CA -0.910 54.890 55.803 -0.004 0.000 0.783 34 Q CB 2.262 31.001 28.738 0.002 0.000 1.467 34 Q HN 0.747 nan 8.270 nan 0.000 0.402 35 I N 1.574 122.141 120.570 -0.004 0.000 2.686 35 I HA 0.441 4.611 4.170 0.000 0.000 0.295 35 I C -0.305 175.800 176.117 -0.020 0.000 1.114 35 I CA -0.765 60.533 61.300 -0.002 0.000 1.038 35 I CB 2.398 40.403 38.000 0.009 0.000 1.238 35 I HN 0.759 nan 8.210 nan 0.000 0.420 36 T N -0.136 114.407 114.554 -0.020 0.000 2.940 36 T HA 0.643 4.993 4.350 0.000 0.000 0.288 36 T C 0.695 175.376 174.700 -0.031 0.000 1.045 36 T CA -0.212 61.875 62.100 -0.021 0.000 1.018 36 T CB 1.706 70.568 68.868 -0.010 0.000 1.151 36 T HN 1.147 nan 8.240 nan 0.000 0.529 37 G N 0.610 109.396 108.800 -0.024 0.000 2.295 37 G HA2 -0.177 3.783 3.960 0.000 0.000 0.287 37 G HA3 -0.177 3.783 3.960 0.000 0.000 0.287 37 G C -0.193 174.682 174.900 -0.041 0.000 1.055 37 G CA 0.379 45.466 45.100 -0.021 0.000 0.922 37 G HN 0.820 nan 8.290 nan 0.000 0.503 38 L N -0.238 120.945 121.223 -0.066 0.000 2.416 38 L HA 0.671 5.011 4.340 0.000 0.000 0.263 38 L C 1.360 178.241 176.870 0.018 0.000 1.065 38 L CA -0.596 54.165 54.840 -0.131 0.000 0.798 38 L CB 1.072 42.939 42.059 -0.319 0.000 1.267 38 L HN 0.298 nan 8.230 nan 0.000 0.467 39 T N -1.929 112.722 114.554 0.162 0.000 2.909 39 T HA 0.216 4.566 4.350 0.000 0.000 0.289 39 T C -0.099 174.784 174.700 0.306 0.000 1.005 39 T CA -0.781 61.458 62.100 0.233 0.000 1.084 39 T CB 1.413 70.421 68.868 0.234 0.000 0.975 39 T HN 0.546 nan 8.240 nan 0.000 0.509 40 E N 0.542 120.834 120.200 0.153 0.000 2.447 40 E HA 0.354 4.704 4.350 0.000 0.000 0.259 40 E C 1.095 177.761 176.600 0.110 0.000 1.196 40 E CA 0.996 57.466 56.400 0.117 0.000 0.995 40 E CB -0.302 29.435 29.700 0.061 0.000 0.974 40 E HN 1.098 nan 8.360 nan 0.000 0.465 41 G N 0.920 109.765 108.800 0.076 0.000 2.542 41 G HA2 -0.276 3.685 3.960 0.000 0.000 0.235 41 G HA3 -0.276 3.685 3.960 0.000 0.000 0.235 41 G C -0.863 174.077 174.900 0.067 0.000 1.286 41 G CA 0.022 45.142 45.100 0.033 0.000 0.904 41 G HN 0.606 nan 8.290 nan 0.000 0.577 42 Q N 0.108 119.899 119.800 -0.016 0.000 2.257 42 Q HA 0.664 5.004 4.340 0.000 0.000 0.262 42 Q C -0.539 175.398 176.000 -0.106 0.000 0.997 42 Q CA -0.711 55.114 55.803 0.036 0.000 0.873 42 Q CB 1.850 30.603 28.738 0.025 0.000 1.312 42 Q HN 0.657 nan 8.270 nan 0.000 0.450 43 H N -0.412 118.708 119.070 0.084 0.000 2.851 43 H HA 0.310 4.866 4.556 0.000 0.000 0.372 43 H C -0.224 175.200 175.328 0.160 0.000 1.158 43 H CA -0.845 55.282 56.048 0.131 0.000 1.159 43 H CB 1.843 31.687 29.762 0.138 0.000 1.757 43 H HN 0.870 nan 8.280 nan 0.000 0.546 44 G N 0.510 109.506 108.800 0.327 0.000 2.690 44 G HA2 0.210 4.170 3.960 0.000 0.000 0.239 44 G HA3 0.210 4.170 3.960 0.000 0.000 0.239 44 G C -0.985 174.005 174.900 0.150 0.000 1.233 44 G CA 0.136 45.372 45.100 0.227 0.000 0.847 44 G HN 0.465 nan 8.290 nan 0.000 0.588 45 F N 2.443 122.047 119.950 -0.576 0.000 3.361 45 F HA 0.334 4.861 4.527 0.000 0.000 0.390 45 F C -0.419 175.158 175.800 -0.373 0.000 1.251 45 F CA -0.817 57.010 58.000 -0.288 0.000 1.260 45 F CB 0.579 39.528 39.000 -0.086 0.000 1.847 45 F HN 0.652 nan 8.300 nan 0.000 0.673 46 H N 3.142 122.273 119.070 0.101 0.000 2.946 46 H HA 0.630 5.186 4.556 0.000 0.000 0.365 46 H C -1.329 174.102 175.328 0.172 0.000 1.197 46 H CA -1.297 54.835 56.048 0.140 0.000 1.131 46 H CB 2.217 32.081 29.762 0.169 0.000 1.849 46 H HN 0.130 nan 8.280 nan 0.000 0.555 47 V N 2.914 123.026 119.914 0.331 0.000 2.333 47 V HA 0.112 4.232 4.120 0.000 0.000 0.274 47 V C 0.443 176.745 176.094 0.347 0.000 1.028 47 V CA -0.377 62.099 62.300 0.294 0.000 0.851 47 V CB 0.165 32.122 31.823 0.223 0.000 1.000 47 V HN 0.652 nan 8.190 nan 0.000 0.456 48 H N 2.896 122.062 119.070 0.160 0.000 2.534 48 H HA 0.175 4.731 4.556 0.000 0.000 0.364 48 H C 0.744 176.057 175.328 -0.026 0.000 1.328 48 H CA -0.386 55.730 56.048 0.112 0.000 1.415 48 H CB 1.695 31.498 29.762 0.067 0.000 1.573 48 H HN 0.599 nan 8.280 nan 0.000 0.601 49 Q N 0.551 120.382 119.800 0.051 0.000 2.096 49 Q HA -0.063 4.277 4.340 0.000 0.000 0.197 49 Q C -0.464 175.277 176.000 -0.431 0.000 0.964 49 Q CA 1.151 56.813 55.803 -0.233 0.000 0.838 49 Q CB 0.379 28.962 28.738 -0.258 0.000 0.906 49 Q HN 0.467 nan 8.270 nan 0.000 0.444 50 Y N -0.971 119.287 120.300 -0.070 0.000 2.341 50 Y HA 0.455 5.005 4.550 0.000 0.000 0.337 50 Y C 0.512 176.356 175.900 -0.093 0.000 1.014 50 Y CA -0.731 57.315 58.100 -0.090 0.000 1.111 50 Y CB 1.949 40.377 38.460 -0.054 0.000 1.194 50 Y HN 0.042 nan 8.280 nan 0.000 0.462 51 G N 2.810 111.645 108.800 0.059 0.000 3.343 51 G HA2 0.146 4.106 3.960 0.000 0.000 0.264 51 G HA3 0.146 4.106 3.960 0.000 0.000 0.264 51 G C -0.798 174.108 174.900 0.009 0.000 0.884 51 G CA -0.095 45.001 45.100 -0.007 0.000 1.916 51 G HN 0.544 nan 8.290 nan 0.000 0.618 52 D N 0.908 121.319 120.400 0.018 0.000 2.602 52 D HA 0.147 4.787 4.640 0.000 0.000 0.245 52 D C -0.381 175.905 176.300 -0.025 0.000 1.325 52 D CA -0.578 53.417 54.000 -0.009 0.000 0.952 52 D CB 1.091 41.877 40.800 -0.024 0.000 1.317 52 D HN 0.052 nan 8.370 nan 0.000 0.577 53 N N 1.944 120.624 118.700 -0.034 0.000 2.282 53 N HA -0.001 4.739 4.740 0.000 0.000 0.240 53 N C 1.490 176.977 175.510 -0.039 0.000 1.182 53 N CA 0.104 53.130 53.050 -0.040 0.000 0.874 53 N CB 0.894 39.355 38.487 -0.044 0.000 1.126 53 N HN 0.548 nan 8.380 nan 0.000 0.516 54 T N -1.661 112.869 114.554 -0.040 0.000 2.869 54 T HA -0.163 4.187 4.350 0.000 0.000 0.270 54 T C 0.884 175.562 174.700 -0.037 0.000 1.082 54 T CA 1.273 63.350 62.100 -0.039 0.000 1.123 54 T CB -0.045 68.797 68.868 -0.044 0.000 0.856 54 T HN 0.202 nan 8.240 nan 0.000 0.499 55 Q N 0.910 120.687 119.800 -0.039 0.000 2.318 55 Q HA 0.499 4.839 4.340 0.000 0.000 0.371 55 Q C 0.982 176.959 176.000 -0.037 0.000 0.896 55 Q CA -0.285 55.497 55.803 -0.035 0.000 1.134 55 Q CB 0.930 29.647 28.738 -0.034 0.000 1.329 55 Q HN 0.606 nan 8.270 nan 0.000 0.413 56 G N 0.364 109.140 108.800 -0.040 0.000 2.566 56 G HA2 -0.381 3.579 3.960 0.000 0.000 0.280 56 G HA3 -0.381 3.579 3.960 0.000 0.000 0.280 56 G C 0.900 175.764 174.900 -0.060 0.000 1.225 56 G CA 0.058 45.130 45.100 -0.047 0.000 0.966 56 G HN 0.475 nan 8.290 nan 0.000 0.560 57 c N 0.602 119.156 118.600 -0.077 0.000 2.457 57 c HA 0.051 4.621 4.570 0.000 0.000 0.278 57 c C 3.463 177.499 174.090 -0.090 0.000 1.309 57 c CA 2.864 59.126 56.329 -0.113 0.000 1.735 57 c CB -1.694 40.718 42.510 -0.163 0.000 1.992 57 c HN 1.230 nan 8.230 nan 0.000 0.493 58 T N 0.815 115.334 114.554 -0.058 0.000 2.760 58 T HA -0.192 4.158 4.350 0.000 0.000 0.269 58 T C 1.506 176.196 174.700 -0.017 0.000 1.047 58 T CA 2.221 64.302 62.100 -0.031 0.000 1.139 58 T CB -0.676 68.180 68.868 -0.020 0.000 0.855 58 T HN 0.635 nan 8.240 nan 0.000 0.471 59 S N 0.985 116.670 115.700 -0.026 0.000 2.607 59 S HA 0.508 4.978 4.470 0.000 0.000 0.224 59 S C 2.212 176.820 174.600 0.013 0.000 0.969 59 S CA 0.269 58.456 58.200 -0.021 0.000 0.927 59 S CB -0.411 62.764 63.200 -0.042 0.000 0.772 59 S HN 0.760 nan 8.310 nan 0.000 0.533 60 A N 2.112 124.944 122.820 0.019 0.000 1.858 60 A HA 0.457 4.777 4.320 0.000 0.000 0.216 60 A C 1.669 179.366 177.584 0.189 0.000 1.190 60 A CA 1.325 53.404 52.037 0.071 0.000 0.617 60 A CB -1.248 17.737 19.000 -0.025 0.000 0.827 60 A HN 1.505 nan 8.150 nan 0.000 0.443 61 G N -2.199 106.703 108.800 0.169 0.000 2.378 61 G HA2 0.134 4.094 3.960 0.000 0.000 0.198 61 G HA3 0.134 4.094 3.960 0.000 0.000 0.198 61 G C -3.216 171.777 174.900 0.156 0.000 1.223 61 G CA -0.350 44.866 45.100 0.192 0.000 1.088 61 G HN 0.510 nan 8.290 nan 0.000 0.530 62 P HA 0.467 nan 4.420 nan 0.000 0.282 62 P C -0.146 177.081 177.300 -0.122 0.000 1.249 62 P CA -0.355 62.705 63.100 -0.067 0.000 0.806 62 P CB 0.243 31.904 31.700 -0.064 0.000 0.984 63 H N 0.512 119.446 119.070 -0.227 0.000 3.177 63 H HA -0.123 4.433 4.556 0.000 0.000 0.313 63 H C 0.220 175.487 175.328 -0.102 0.000 0.983 63 H CA -0.107 55.807 56.048 -0.223 0.000 1.358 63 H CB -0.121 29.660 29.762 0.031 0.000 1.294 63 H HN 0.317 nan 8.280 nan 0.000 0.587 64 F N 3.283 123.211 119.950 -0.036 0.000 2.590 64 F HA -0.025 4.502 4.527 0.000 0.000 0.389 64 F C 0.233 175.941 175.800 -0.153 0.000 1.049 64 F CA -0.084 57.841 58.000 -0.125 0.000 1.199 64 F CB -0.293 38.650 39.000 -0.095 0.000 1.058 64 F HN 0.547 nan 8.300 nan 0.000 0.556 65 N N 6.900 125.406 118.700 -0.323 0.000 2.679 65 N HA 0.292 5.032 4.740 0.000 0.000 0.240 65 N C -2.385 172.880 175.510 -0.407 0.000 1.537 65 N CA -0.964 51.842 53.050 -0.407 0.000 0.793 65 N CB 0.531 38.767 38.487 -0.418 0.000 1.391 65 N HN 0.120 nan 8.380 nan 0.000 0.524 66 P HA -0.026 nan 4.420 nan 0.000 0.231 66 P C 0.539 177.609 177.300 -0.382 0.000 1.158 66 P CA 0.970 63.770 63.100 -0.501 0.000 0.763 66 P CB 0.149 31.445 31.700 -0.674 0.000 0.805 67 H N -1.699 117.277 119.070 -0.158 0.000 2.553 67 H HA 0.240 4.796 4.556 0.000 0.000 0.265 67 H C 0.921 176.224 175.328 -0.042 0.000 0.964 67 H CA 0.457 56.464 56.048 -0.069 0.000 1.156 67 H CB 0.022 29.763 29.762 -0.035 0.000 1.411 67 H HN -0.026 nan 8.280 nan 0.000 0.558 68 S N -0.073 115.640 115.700 0.023 0.000 3.261 68 S HA -0.183 4.287 4.470 0.000 0.000 0.287 68 S C 0.980 175.622 174.600 0.070 0.000 1.281 68 S CA 0.920 59.131 58.200 0.019 0.000 1.053 68 S CB -0.959 62.253 63.200 0.021 0.000 1.251 68 S HN 0.504 nan 8.310 nan 0.000 0.659 69 K N 1.163 121.635 120.400 0.120 0.000 2.633 69 K HA 0.294 4.614 4.320 0.000 0.000 0.283 69 K C 0.705 177.434 176.600 0.215 0.000 1.081 69 K CA 0.131 56.502 56.287 0.140 0.000 0.923 69 K CB 0.233 32.816 32.500 0.138 0.000 1.110 69 K HN 0.225 nan 8.250 nan 0.000 0.480 70 K N -0.294 120.210 120.400 0.173 0.000 2.197 70 K HA 0.212 4.532 4.320 0.000 0.000 0.247 70 K C -1.064 175.415 176.600 -0.200 0.000 1.077 70 K CA -0.811 55.563 56.287 0.146 0.000 0.882 70 K CB 1.269 33.819 32.500 0.083 0.000 1.396 70 K HN 0.430 nan 8.250 nan 0.000 0.482 71 H N -0.142 118.718 119.070 -0.349 0.000 2.761 71 H HA 0.366 4.922 4.556 0.000 0.000 0.284 71 H C -0.363 174.815 175.328 -0.249 0.000 1.105 71 H CA 0.126 55.865 56.048 -0.516 0.000 1.352 71 H CB 0.402 29.960 29.762 -0.340 0.000 1.423 71 H HN 0.668 nan 8.280 nan 0.000 0.464 72 G N 2.320 110.810 108.800 -0.516 0.000 3.251 72 G HA2 0.508 4.468 3.960 0.000 0.000 0.248 72 G HA3 0.508 4.468 3.960 0.000 0.000 0.248 72 G C -0.037 174.645 174.900 -0.363 0.000 1.320 72 G CA -0.501 44.413 45.100 -0.311 0.000 0.982 72 G HN 0.779 nan 8.290 nan 0.000 0.575 73 G N -1.031 107.659 108.800 -0.183 0.000 2.543 73 G HA2 0.499 4.459 3.960 0.000 0.000 0.290 73 G HA3 0.499 4.459 3.960 0.000 0.000 0.290 73 G C -1.511 173.328 174.900 -0.101 0.000 1.310 73 G CA -0.737 44.286 45.100 -0.128 0.000 1.025 73 G HN 0.302 nan 8.290 nan 0.000 0.502 74 P HA -0.033 nan 4.420 nan 0.000 0.215 74 P C 1.997 179.283 177.300 -0.022 0.000 1.157 74 P CA 2.112 65.198 63.100 -0.024 0.000 0.863 74 P CB 0.158 31.855 31.700 -0.005 0.000 0.787 75 A N -0.548 122.257 122.820 -0.025 0.000 1.872 75 A HA -0.078 4.242 4.320 0.000 0.000 0.214 75 A C 0.731 178.298 177.584 -0.029 0.000 1.187 75 A CA 0.831 52.855 52.037 -0.022 0.000 0.614 75 A CB -1.505 17.482 19.000 -0.020 0.000 0.826 75 A HN 0.113 nan 8.150 nan 0.000 0.442 76 D N 1.097 121.474 120.400 -0.039 0.000 2.703 76 D HA -0.021 4.619 4.640 0.000 0.000 0.225 76 D C 0.869 177.144 176.300 -0.041 0.000 1.119 76 D CA 0.316 54.289 54.000 -0.044 0.000 0.845 76 D CB 0.410 41.172 40.800 -0.062 0.000 1.182 76 D HN 0.341 nan 8.370 nan 0.000 0.493 77 E N 0.952 121.131 120.200 -0.036 0.000 2.208 77 E HA -0.153 4.197 4.350 0.000 0.000 0.193 77 E C 0.455 177.034 176.600 -0.035 0.000 0.988 77 E CA 0.736 57.116 56.400 -0.034 0.000 0.828 77 E CB 0.176 29.857 29.700 -0.032 0.000 0.763 77 E HN 0.430 nan 8.360 nan 0.000 0.478 78 E N 1.055 121.230 120.200 -0.041 0.000 2.081 78 E HA 0.240 4.590 4.350 0.000 0.000 0.276 78 E C -0.732 175.821 176.600 -0.078 0.000 0.950 78 E CA -0.386 55.989 56.400 -0.040 0.000 0.776 78 E CB 0.331 30.012 29.700 -0.032 0.000 1.094 78 E HN 0.060 nan 8.360 nan 0.000 0.402 79 R N 1.936 122.396 120.500 -0.066 0.000 2.753 79 R HA 0.357 4.697 4.340 0.000 0.000 0.272 79 R C -0.996 175.295 176.300 -0.015 0.000 1.034 79 R CA -0.933 55.077 56.100 -0.150 0.000 0.869 79 R CB 0.412 30.625 30.300 -0.145 0.000 1.264 79 R HN 0.431 nan 8.270 nan 0.000 0.481 80 H N 0.483 119.499 119.070 -0.089 0.000 2.764 80 H HA 0.064 4.620 4.556 0.000 0.000 0.341 80 H C 1.267 176.568 175.328 -0.046 0.000 1.072 80 H CA -0.492 55.521 56.048 -0.058 0.000 1.444 80 H CB 1.487 31.223 29.762 -0.043 0.000 1.458 80 H HN 0.342 nan 8.280 nan 0.000 0.572 81 V N 3.284 123.236 119.914 0.062 0.000 2.277 81 V HA -0.303 3.818 4.120 0.000 0.000 0.255 81 V C 2.159 178.332 176.094 0.132 0.000 1.074 81 V CA 2.293 64.623 62.300 0.051 0.000 1.058 81 V CB -0.655 31.003 31.823 -0.276 0.000 0.656 81 V HN 1.060 nan 8.190 nan 0.000 0.449 82 G N -0.327 108.575 108.800 0.170 0.000 3.414 82 G HA2 0.062 4.022 3.960 0.000 0.000 0.258 82 G HA3 0.062 4.022 3.960 0.000 0.000 0.258 82 G C -0.113 174.865 174.900 0.130 0.000 1.348 82 G CA -0.080 45.155 45.100 0.226 0.000 1.319 82 G HN 0.393 nan 8.290 nan 0.000 0.555 83 D N 0.728 121.158 120.400 0.050 0.000 2.473 83 D HA 0.298 4.938 4.640 0.000 0.000 0.226 83 D C 0.782 177.099 176.300 0.028 0.000 1.089 83 D CA -0.327 53.635 54.000 -0.063 0.000 0.883 83 D CB 0.950 41.596 40.800 -0.257 0.000 1.029 83 D HN 0.105 nan 8.370 nan 0.000 0.517 84 L N 2.311 123.605 121.223 0.119 0.000 3.062 84 L HA 0.339 4.679 4.340 0.000 0.000 0.255 84 L C 1.716 178.658 176.870 0.120 0.000 1.274 84 L CA -0.528 54.409 54.840 0.162 0.000 1.047 84 L CB 0.198 42.463 42.059 0.343 0.000 1.402 84 L HN 0.494 nan 8.230 nan 0.000 0.550 85 G N 1.497 110.329 108.800 0.052 0.000 2.698 85 G HA2 -0.391 3.569 3.960 0.000 0.000 0.337 85 G HA3 -0.391 3.569 3.960 0.000 0.000 0.337 85 G C 0.092 175.020 174.900 0.045 0.000 1.196 85 G CA 0.928 46.049 45.100 0.035 0.000 0.965 85 G HN 0.499 nan 8.290 nan 0.000 0.550 86 N N -2.406 116.313 118.700 0.032 0.000 3.102 86 N HA 0.736 5.476 4.740 0.000 0.000 0.299 86 N C -1.218 174.268 175.510 -0.040 0.000 1.482 86 N CA 0.081 53.154 53.050 0.039 0.000 0.785 86 N CB 2.552 41.063 38.487 0.041 0.000 1.680 86 N HN 0.742 nan 8.380 nan 0.000 0.594 87 V N -0.435 119.470 119.914 -0.014 0.000 3.120 87 V HA 0.552 4.672 4.120 0.000 0.000 0.303 87 V C -1.166 174.940 176.094 0.021 0.000 1.238 87 V CA -0.712 61.538 62.300 -0.083 0.000 1.008 87 V CB 2.086 33.791 31.823 -0.196 0.000 1.064 87 V HN 0.696 nan 8.190 nan 0.000 0.434 88 T N 2.304 116.860 114.554 0.004 0.000 2.824 88 T HA 0.758 5.108 4.350 0.000 0.000 0.282 88 T C -0.239 174.489 174.700 0.047 0.000 0.993 88 T CA -0.268 61.862 62.100 0.050 0.000 0.967 88 T CB 1.717 70.599 68.868 0.024 0.000 0.960 88 T HN 1.074 nan 8.240 nan 0.000 0.441 89 A N 3.154 126.031 122.820 0.096 0.000 2.290 89 A HA 0.634 4.954 4.320 0.000 0.000 0.310 89 A C 0.521 178.137 177.584 0.053 0.000 1.202 89 A CA -0.860 51.215 52.037 0.064 0.000 0.837 89 A CB 0.258 19.305 19.000 0.078 0.000 1.139 89 A HN 0.899 nan 8.150 nan 0.000 0.509 90 D N 2.140 122.557 120.400 0.028 0.000 2.132 90 D HA -0.066 4.574 4.640 0.000 0.000 0.265 90 D C 1.137 177.453 176.300 0.028 0.000 1.194 90 D CA 0.635 54.648 54.000 0.022 0.000 0.988 90 D CB 0.161 40.967 40.800 0.010 0.000 1.167 90 D HN 0.543 nan 8.370 nan 0.000 0.517 91 K N -1.771 118.641 120.400 0.020 0.000 2.305 91 K HA 0.014 4.334 4.320 0.000 0.000 0.199 91 K C 0.069 176.680 176.600 0.019 0.000 1.047 91 K CA 0.553 56.852 56.287 0.021 0.000 0.976 91 K CB 0.004 32.514 32.500 0.015 0.000 0.765 91 K HN 0.092 nan 8.250 nan 0.000 0.474 92 D N 1.159 121.568 120.400 0.015 0.000 2.561 92 D HA 0.132 4.772 4.640 0.000 0.000 0.232 92 D C 0.713 177.020 176.300 0.011 0.000 1.198 92 D CA 0.450 54.457 54.000 0.012 0.000 0.826 92 D CB 0.487 41.291 40.800 0.007 0.000 0.992 92 D HN 0.494 nan 8.370 nan 0.000 0.490 93 G N -0.156 108.655 108.800 0.018 0.000 2.228 93 G HA2 -0.326 3.634 3.960 0.000 0.000 0.270 93 G HA3 -0.326 3.634 3.960 0.000 0.000 0.270 93 G C 0.595 175.492 174.900 -0.005 0.000 0.976 93 G CA 0.519 45.627 45.100 0.013 0.000 0.636 93 G HN 0.364 nan 8.290 nan 0.000 0.542 94 V N 0.808 120.721 119.914 -0.002 0.000 2.498 94 V HA 0.648 4.768 4.120 0.000 0.000 0.279 94 V C 0.675 176.762 176.094 -0.011 0.000 1.048 94 V CA 0.164 62.458 62.300 -0.010 0.000 0.967 94 V CB 1.543 33.362 31.823 -0.006 0.000 0.988 94 V HN 1.144 nan 8.190 nan 0.000 0.473 95 A N 3.931 126.737 122.820 -0.023 0.000 2.664 95 A HA 0.433 4.753 4.320 0.000 0.000 0.338 95 A C -0.127 177.428 177.584 -0.047 0.000 1.280 95 A CA -0.698 51.322 52.037 -0.029 0.000 0.809 95 A CB -0.120 18.861 19.000 -0.032 0.000 1.114 95 A HN 0.798 nan 8.150 nan 0.000 0.479 96 D N 1.065 121.438 120.400 -0.044 0.000 2.455 96 D HA 0.195 4.835 4.640 0.000 0.000 0.241 96 D C -0.311 175.932 176.300 -0.096 0.000 1.138 96 D CA 0.782 54.748 54.000 -0.055 0.000 0.877 96 D CB 1.676 42.450 40.800 -0.042 0.000 1.187 96 D HN 0.176 nan 8.370 nan 0.000 0.451 97 V N 2.105 121.951 119.914 -0.113 0.000 2.376 97 V HA 0.255 4.375 4.120 0.000 0.000 0.287 97 V C -0.027 175.978 176.094 -0.148 0.000 1.015 97 V CA -0.347 61.841 62.300 -0.185 0.000 0.834 97 V CB 1.653 33.332 31.823 -0.239 0.000 1.001 97 V HN 0.458 nan 8.190 nan 0.000 0.428 98 S N 6.322 121.934 115.700 -0.146 0.000 2.707 98 S HA 0.813 5.283 4.470 0.000 0.000 0.303 98 S C -1.050 173.480 174.600 -0.118 0.000 1.132 98 S CA -0.365 57.768 58.200 -0.112 0.000 1.046 98 S CB 0.596 63.750 63.200 -0.076 0.000 1.004 98 S HN 0.580 nan 8.310 nan 0.000 0.483 99 I N 3.280 123.783 120.570 -0.112 0.000 2.649 99 I HA 0.358 4.528 4.170 0.000 0.000 0.289 99 I C -0.593 175.494 176.117 -0.051 0.000 1.222 99 I CA -0.455 60.790 61.300 -0.092 0.000 1.046 99 I CB 2.271 40.193 38.000 -0.130 0.000 1.272 99 I HN 0.545 nan 8.210 nan 0.000 0.425 100 E N 5.361 125.546 120.200 -0.025 0.000 2.202 100 E HA 0.417 4.767 4.350 0.000 0.000 0.272 100 E C -1.667 174.947 176.600 0.022 0.000 0.951 100 E CA -0.504 55.897 56.400 0.001 0.000 0.813 100 E CB 2.092 31.792 29.700 -0.000 0.000 1.151 100 E HN 0.533 nan 8.360 nan 0.000 0.398 101 D N 1.453 121.881 120.400 0.047 0.000 2.931 101 D HA 0.078 4.718 4.640 0.000 0.000 0.215 101 D C -0.390 175.951 176.300 0.068 0.000 1.297 101 D CA -0.232 53.806 54.000 0.064 0.000 0.892 101 D CB 1.716 42.577 40.800 0.101 0.000 1.642 101 D HN 0.433 nan 8.370 nan 0.000 0.560 102 S N 1.112 116.841 115.700 0.048 0.000 2.535 102 S HA 0.051 4.521 4.470 0.000 0.000 0.214 102 S C 1.775 176.392 174.600 0.029 0.000 0.980 102 S CA -0.012 58.208 58.200 0.034 0.000 0.907 102 S CB 0.468 63.675 63.200 0.011 0.000 0.790 102 S HN 0.323 nan 8.310 nan 0.000 0.510 103 V N 3.376 123.325 119.914 0.058 0.000 2.302 103 V HA 0.071 4.191 4.120 0.000 0.000 0.243 103 V C 1.712 177.908 176.094 0.169 0.000 1.036 103 V CA 0.980 63.326 62.300 0.077 0.000 1.020 103 V CB -0.832 31.060 31.823 0.114 0.000 0.657 103 V HN 0.686 nan 8.190 nan 0.000 0.453 104 I N -0.827 119.872 120.570 0.214 0.000 3.378 104 I HA 0.476 4.646 4.170 0.000 0.000 0.284 104 I C 0.173 176.422 176.117 0.220 0.000 1.157 104 I CA 0.419 61.885 61.300 0.277 0.000 1.193 104 I CB 1.166 39.331 38.000 0.274 0.000 1.461 104 I HN 0.314 nan 8.210 nan 0.000 0.674 105 S N 1.067 116.904 115.700 0.228 0.000 2.636 105 S HA 0.482 4.953 4.470 0.000 0.000 0.266 105 S C -0.454 174.229 174.600 0.137 0.000 1.147 105 S CA -0.850 57.452 58.200 0.169 0.000 0.815 105 S CB 1.169 64.462 63.200 0.155 0.000 1.119 105 S HN 0.703 nan 8.310 nan 0.000 0.470 106 L N 2.046 123.329 121.223 0.100 0.000 3.069 106 L HA 0.430 4.770 4.340 0.000 0.000 0.271 106 L C 0.122 177.019 176.870 0.045 0.000 1.201 106 L CA -0.080 54.794 54.840 0.057 0.000 1.015 106 L CB 0.407 42.502 42.059 0.060 0.000 1.371 106 L HN 0.729 nan 8.230 nan 0.000 0.574 107 S N -1.646 114.092 115.700 0.064 0.000 2.611 107 S HA 0.822 5.292 4.470 0.000 0.000 0.268 107 S C -0.103 174.544 174.600 0.077 0.000 1.156 107 S CA -0.152 58.081 58.200 0.055 0.000 0.817 107 S CB 2.146 65.372 63.200 0.042 0.000 1.122 107 S HN 0.351 nan 8.310 nan 0.000 0.466 108 G N 1.339 110.180 108.800 0.069 0.000 2.693 108 G HA2 -0.140 3.820 3.960 0.000 0.000 0.226 108 G HA3 -0.140 3.820 3.960 0.000 0.000 0.226 108 G C -0.285 174.686 174.900 0.118 0.000 1.354 108 G CA 0.371 45.521 45.100 0.083 0.000 0.873 108 G HN 0.850 nan 8.290 nan 0.000 0.562 109 D N -0.098 120.387 120.400 0.141 0.000 2.378 109 D HA 0.040 4.680 4.640 0.000 0.000 0.222 109 D C 1.505 177.933 176.300 0.214 0.000 0.980 109 D CA 1.201 55.296 54.000 0.159 0.000 0.907 109 D CB -0.105 40.786 40.800 0.152 0.000 0.899 109 D HN 0.590 nan 8.370 nan 0.000 0.527 110 H N -1.074 118.053 119.070 0.096 0.000 2.784 110 H HA 0.135 4.691 4.556 0.000 0.000 0.273 110 H C 0.219 175.692 175.328 0.241 0.000 1.112 110 H CA -0.465 55.676 56.048 0.156 0.000 1.162 110 H CB 0.528 30.341 29.762 0.085 0.000 1.586 110 H HN 0.035 nan 8.280 nan 0.000 0.548 111 C N 3.534 122.973 119.300 0.233 0.000 2.421 111 C HA -0.055 4.405 4.460 0.000 0.000 0.401 111 C C 2.085 177.098 174.990 0.039 0.000 1.493 111 C CA -0.028 59.059 59.018 0.115 0.000 1.416 111 C CB -2.023 25.750 27.740 0.055 0.000 2.451 111 C HN 0.586 nan 8.230 nan 0.000 0.624 112 I N 4.590 125.166 120.570 0.009 0.000 3.806 112 I HA 0.364 4.534 4.170 0.000 0.000 0.321 112 I C 0.459 176.443 176.117 -0.222 0.000 1.315 112 I CA -0.057 61.160 61.300 -0.138 0.000 1.148 112 I CB -0.382 37.607 38.000 -0.019 0.000 1.028 112 I HN 0.488 nan 8.210 nan 0.000 0.415 113 I N 2.932 123.397 120.570 -0.176 0.000 2.441 113 I HA 0.324 4.494 4.170 0.000 0.000 0.287 113 I C 1.325 177.344 176.117 -0.164 0.000 1.049 113 I CA 0.747 61.938 61.300 -0.182 0.000 1.381 113 I CB 1.090 39.017 38.000 -0.122 0.000 1.409 113 I HN 0.531 nan 8.210 nan 0.000 0.523 114 G N 5.311 114.016 108.800 -0.159 0.000 2.141 114 G HA2 -0.198 3.762 3.960 0.000 0.000 0.231 114 G HA3 -0.198 3.762 3.960 0.000 0.000 0.231 114 G C 0.233 175.043 174.900 -0.149 0.000 0.984 114 G CA -0.402 44.622 45.100 -0.127 0.000 0.660 114 G HN 0.582 nan 8.290 nan 0.000 0.525 115 R N -0.848 119.534 120.500 -0.197 0.000 2.960 115 R HA 0.734 5.074 4.340 0.000 0.000 0.249 115 R C -0.729 175.482 176.300 -0.148 0.000 1.192 115 R CA -0.553 55.420 56.100 -0.212 0.000 1.035 115 R CB 0.957 31.034 30.300 -0.372 0.000 1.234 115 R HN 0.110 nan 8.270 nan 0.000 0.493 116 T N 1.571 116.065 114.554 -0.100 0.000 2.824 116 T HA 0.374 4.724 4.350 0.000 0.000 0.280 116 T C -0.897 173.792 174.700 -0.019 0.000 0.995 116 T CA -0.575 61.489 62.100 -0.060 0.000 1.009 116 T CB 1.181 70.020 68.868 -0.049 0.000 0.955 116 T HN 0.187 nan 8.240 nan 0.000 0.452 117 L N 4.627 125.828 121.223 -0.035 0.000 2.282 117 L HA 0.732 5.072 4.340 0.000 0.000 0.288 117 L C -1.106 175.701 176.870 -0.104 0.000 1.033 117 L CA -0.321 54.500 54.840 -0.031 0.000 0.807 117 L CB 1.018 43.090 42.059 0.021 0.000 1.209 117 L HN 0.432 nan 8.230 nan 0.000 0.423 118 V N 5.592 125.443 119.914 -0.105 0.000 2.656 118 V HA 0.539 4.659 4.120 0.000 0.000 0.307 118 V C -0.550 175.467 176.094 -0.129 0.000 1.051 118 V CA -0.755 61.433 62.300 -0.186 0.000 0.893 118 V CB 2.008 33.556 31.823 -0.458 0.000 0.999 118 V HN 0.571 nan 8.190 nan 0.000 0.426 119 V N 4.546 124.380 119.914 -0.133 0.000 2.630 119 V HA 0.648 4.768 4.120 0.000 0.000 0.305 119 V C -0.509 175.558 176.094 -0.046 0.000 1.046 119 V CA -0.156 62.171 62.300 0.044 0.000 0.934 119 V CB 1.692 33.583 31.823 0.112 0.000 1.003 119 V HN 0.938 nan 8.190 nan 0.000 0.451 120 H N 2.753 121.957 119.070 0.224 0.000 2.771 120 H HA 0.365 4.921 4.556 0.000 0.000 0.344 120 H C 0.413 175.917 175.328 0.293 0.000 1.260 120 H CA -0.163 56.032 56.048 0.246 0.000 1.276 120 H CB 2.119 32.075 29.762 0.324 0.000 1.881 120 H HN 0.813 nan 8.280 nan 0.000 0.615 121 E N 0.927 121.352 120.200 0.375 0.000 2.016 121 E HA -0.060 4.290 4.350 0.000 0.000 0.190 121 E C -0.267 176.458 176.600 0.208 0.000 0.985 121 E CA 1.090 57.670 56.400 0.301 0.000 0.802 121 E CB 0.381 30.192 29.700 0.184 0.000 0.762 121 E HN 0.376 nan 8.360 nan 0.000 0.448 122 K N -0.475 119.996 120.400 0.119 0.000 2.280 122 K HA 0.542 4.862 4.320 0.000 0.000 0.234 122 K C -0.862 175.747 176.600 0.015 0.000 1.028 122 K CA -0.586 55.686 56.287 -0.025 0.000 0.882 122 K CB 1.594 34.096 32.500 0.004 0.000 1.194 122 K HN 0.089 nan 8.250 nan 0.000 0.458 123 A N 1.334 124.136 122.820 -0.030 0.000 2.477 123 A HA 0.029 4.349 4.320 0.000 0.000 0.246 123 A C -0.314 177.320 177.584 0.083 0.000 1.078 123 A CA -0.065 51.987 52.037 0.025 0.000 0.770 123 A CB -0.021 18.977 19.000 -0.003 0.000 1.011 123 A HN 0.677 nan 8.150 nan 0.000 0.494 124 D N 1.129 121.612 120.400 0.139 0.000 2.455 124 D HA 0.081 4.721 4.640 0.000 0.000 0.241 124 D C 0.444 176.824 176.300 0.134 0.000 1.138 124 D CA 0.362 54.480 54.000 0.197 0.000 0.877 124 D CB 0.873 41.846 40.800 0.288 0.000 1.187 124 D HN 0.565 nan 8.370 nan 0.000 0.451 125 D N 3.020 123.500 120.400 0.134 0.000 2.398 125 D HA -0.002 4.639 4.640 0.000 0.000 0.210 125 D C 1.160 177.519 176.300 0.099 0.000 1.094 125 D CA -0.156 53.898 54.000 0.089 0.000 0.839 125 D CB -0.557 40.276 40.800 0.056 0.000 0.963 125 D HN 0.526 nan 8.370 nan 0.000 0.506 126 L N -0.911 120.411 121.223 0.165 0.000 4.040 126 L HA -0.163 4.177 4.340 0.000 0.000 0.410 126 L C 0.926 177.834 176.870 0.064 0.000 1.187 126 L CA 0.292 55.166 54.840 0.056 0.000 0.956 126 L CB -2.229 39.824 42.059 -0.010 0.000 2.022 126 L HN 0.538 nan 8.230 nan 0.000 0.897 132 E N -0.035 120.165 120.200 -0.001 0.000 2.209 132 E HA -0.175 4.175 4.350 0.000 0.000 0.196 132 E C 0.829 177.422 176.600 -0.012 0.000 0.993 132 E CA 1.219 57.618 56.400 -0.001 0.000 0.819 132 E CB 0.123 29.823 29.700 0.000 0.000 0.745 132 E HN 0.645 nan 8.360 nan 0.000 0.477 133 E N 0.295 120.483 120.200 -0.021 0.000 2.007 133 E HA -0.121 4.229 4.350 0.000 0.000 0.194 133 E C 2.015 178.570 176.600 -0.075 0.000 0.999 133 E CA 1.523 57.896 56.400 -0.044 0.000 0.811 133 E CB -0.651 29.026 29.700 -0.039 0.000 0.762 133 E HN 0.048 nan 8.360 nan 0.000 0.450 134 S N -1.038 114.629 115.700 -0.054 0.000 2.440 134 S HA -0.200 4.270 4.470 0.000 0.000 0.240 134 S C 1.941 176.530 174.600 -0.019 0.000 1.014 134 S CA 1.757 59.927 58.200 -0.050 0.000 0.980 134 S CB -0.674 62.530 63.200 0.007 0.000 0.775 134 S HN 0.408 nan 8.310 nan 0.000 0.499 135 T N 0.560 115.111 114.554 -0.006 0.000 3.007 135 T HA 0.001 4.351 4.350 0.000 0.000 0.270 135 T C 1.418 176.155 174.700 0.060 0.000 1.107 135 T CA 1.469 63.590 62.100 0.034 0.000 1.118 135 T CB -0.105 68.781 68.868 0.030 0.000 0.889 135 T HN 0.811 nan 8.240 nan 0.000 0.506 136 K N -2.057 118.327 120.400 -0.026 0.000 2.485 136 K HA 0.251 4.571 4.320 0.000 0.000 0.200 136 K C 1.897 178.359 176.600 -0.231 0.000 1.352 136 K CA 0.195 56.499 56.287 0.028 0.000 0.953 136 K CB -0.012 32.510 32.500 0.036 0.000 1.387 136 K HN -0.006 nan 8.250 nan 0.000 0.512 137 T N -0.460 113.776 114.554 -0.530 0.000 3.004 137 T HA 0.226 4.576 4.350 0.000 0.000 0.266 137 T C 1.002 175.217 174.700 -0.808 0.000 0.986 137 T CA 0.608 62.321 62.100 -0.644 0.000 0.902 137 T CB 0.275 68.954 68.868 -0.315 0.000 1.118 137 T HN 0.522 nan 8.240 nan 0.000 0.522 138 G N 2.321 110.673 108.800 -0.747 0.000 2.203 138 G HA2 -0.342 3.618 3.960 0.000 0.000 0.263 138 G HA3 -0.342 3.618 3.960 0.000 0.000 0.263 138 G C 0.367 175.234 174.900 -0.055 0.000 1.012 138 G CA 0.603 45.593 45.100 -0.182 0.000 0.749 138 G HN 0.725 nan 8.290 nan 0.000 0.512 139 N N -2.462 116.179 118.700 -0.099 0.000 2.725 139 N HA -0.222 4.518 4.740 0.000 0.000 0.249 139 N C 1.604 177.120 175.510 0.011 0.000 1.103 139 N CA 1.747 54.777 53.050 -0.034 0.000 0.707 139 N CB -1.208 37.271 38.487 -0.013 0.000 1.043 139 N HN 1.390 nan 8.380 nan 0.000 0.553 140 A N -0.471 122.361 122.820 0.019 0.000 1.930 140 A HA 0.417 4.737 4.320 0.000 0.000 0.217 140 A C 1.835 179.497 177.584 0.130 0.000 1.175 140 A CA 2.100 54.197 52.037 0.099 0.000 0.627 140 A CB -0.422 18.668 19.000 0.151 0.000 0.815 140 A HN 1.252 nan 8.150 nan 0.000 0.443 141 G N -1.152 107.705 108.800 0.095 0.000 2.513 141 G HA2 -0.034 3.926 3.960 0.000 0.000 0.227 141 G HA3 -0.034 3.926 3.960 0.000 0.000 0.227 141 G C 0.344 175.396 174.900 0.254 0.000 1.176 141 G CA 0.462 45.642 45.100 0.132 0.000 0.967 141 G HN 1.680 nan 8.290 nan 0.000 0.587 142 S N 0.466 116.287 115.700 0.202 0.000 2.585 142 S HA 0.572 5.042 4.470 0.000 0.000 0.273 142 S C 0.386 175.078 174.600 0.154 0.000 1.339 142 S CA 0.170 58.468 58.200 0.163 0.000 1.028 142 S CB 0.991 64.242 63.200 0.086 0.000 0.906 142 S HN 0.798 nan 8.310 nan 0.000 0.528 143 R N 1.500 121.998 120.500 -0.003 0.000 2.210 143 R HA 0.305 4.645 4.340 0.000 0.000 0.338 143 R C 0.011 176.221 176.300 -0.149 0.000 1.062 143 R CA -0.586 55.360 56.100 -0.257 0.000 0.902 143 R CB 0.296 30.418 30.300 -0.296 0.000 1.050 143 R HN 0.479 nan 8.270 nan 0.000 0.461 144 L N 2.064 123.210 121.223 -0.129 0.000 2.307 144 L HA 0.225 4.565 4.340 0.000 0.000 0.211 144 L C 0.453 177.280 176.870 -0.073 0.000 1.099 144 L CA 1.150 55.957 54.840 -0.055 0.000 0.816 144 L CB 0.148 42.205 42.059 -0.004 0.000 0.952 144 L HN 0.808 nan 8.230 nan 0.000 0.455 145 A N -2.275 120.480 122.820 -0.107 0.000 2.610 145 A HA 0.713 5.033 4.320 0.000 0.000 0.291 145 A C -1.186 176.326 177.584 -0.121 0.000 1.086 145 A CA -0.151 51.833 52.037 -0.088 0.000 0.677 145 A CB 0.929 19.898 19.000 -0.052 0.000 1.278 145 A HN 0.201 nan 8.150 nan 0.000 0.414 146 c N -1.520 117.023 118.600 -0.095 0.000 3.259 146 c HA 1.014 5.584 4.570 0.000 0.000 0.344 146 c C -0.063 173.988 174.090 -0.066 0.000 1.401 146 c CA -0.151 56.117 56.329 -0.103 0.000 1.219 146 c CB 1.129 43.548 42.510 -0.151 0.000 1.521 146 c HN 2.595 nan 8.230 nan 0.000 0.455 147 G N 0.065 108.829 108.800 -0.060 0.000 2.702 147 G HA2 0.617 4.577 3.960 0.000 0.000 0.296 147 G HA3 0.617 4.577 3.960 0.000 0.000 0.296 147 G C -1.224 173.642 174.900 -0.056 0.000 1.463 147 G CA -0.363 44.709 45.100 -0.047 0.000 0.890 147 G HN 1.379 nan 8.290 nan 0.000 0.534 148 V N 1.257 121.135 119.914 -0.060 0.000 2.999 148 V HA 0.195 4.315 4.120 0.000 0.000 0.307 148 V C 0.659 176.693 176.094 -0.100 0.000 1.084 148 V CA 0.127 62.381 62.300 -0.077 0.000 1.155 148 V CB 1.169 32.951 31.823 -0.067 0.000 0.975 148 V HN 0.546 nan 8.190 nan 0.000 0.490 149 I N 2.829 123.307 120.570 -0.153 0.000 2.307 149 I HA 0.473 4.643 4.170 0.000 0.000 0.289 149 I C 0.768 176.768 176.117 -0.195 0.000 1.021 149 I CA 0.243 61.399 61.300 -0.240 0.000 1.224 149 I CB 0.989 38.739 38.000 -0.416 0.000 1.376 149 I HN 0.746 nan 8.210 nan 0.000 0.470 150 G N 6.594 115.309 108.800 -0.142 0.000 2.417 150 G HA2 0.607 4.567 3.960 0.000 0.000 0.334 150 G HA3 0.607 4.567 3.960 0.000 0.000 0.334 150 G C -0.246 174.613 174.900 -0.069 0.000 1.150 150 G CA -0.768 44.279 45.100 -0.089 0.000 0.923 150 G HN 0.490 nan 8.290 nan 0.000 0.485 151 I N 1.551 122.093 120.570 -0.046 0.000 2.752 151 I HA 0.161 4.331 4.170 0.000 0.000 0.286 151 I C 1.022 177.144 176.117 0.008 0.000 1.180 151 I CA 0.271 61.560 61.300 -0.018 0.000 1.404 151 I CB 0.479 38.472 38.000 -0.012 0.000 1.389 151 I HN 0.460 nan 8.210 nan 0.000 0.549 152 A N 7.095 129.935 122.820 0.035 0.000 2.311 152 A HA 0.535 4.855 4.320 0.000 0.000 0.334 152 A C -0.132 177.488 177.584 0.060 0.000 1.139 152 A CA -0.692 51.382 52.037 0.063 0.000 0.830 152 A CB 1.079 20.148 19.000 0.115 0.000 1.234 152 A HN 0.763 nan 8.150 nan 0.000 0.483 153 Q N 0.000 119.836 119.800 0.059 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 153 Q CA 0.000 55.832 55.803 0.048 0.000 1.022 153 Q CB 0.000 28.761 28.738 0.038 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481