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 2nnx_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFRVQEF 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 0.000 177.601 177.584 0.028 0.000 1.274 1 A CA 0.000 52.047 52.037 0.017 0.000 0.836 1 A CB 0.000 19.003 19.000 0.004 0.000 0.831 2 T N -2.468 112.114 114.554 0.047 0.000 3.384 2 T HA 0.357 4.702 4.350 -0.007 0.000 0.271 2 T C 0.036 174.796 174.700 0.100 0.000 0.837 2 T CA 0.804 62.945 62.100 0.068 0.000 0.888 2 T CB -0.233 68.670 68.868 0.057 0.000 1.224 2 T HN 1.054 nan 8.240 nan 0.000 0.612 3 K N 0.564 121.017 120.400 0.088 0.000 2.543 3 K HA 0.768 5.083 4.320 -0.007 0.000 0.255 3 K C -1.910 174.733 176.600 0.072 0.000 0.934 3 K CA -0.366 55.989 56.287 0.113 0.000 0.810 3 K CB 2.194 34.766 32.500 0.121 0.000 1.315 3 K HN 0.460 nan 8.250 nan 0.000 0.433 4 A N 2.124 125.002 122.820 0.096 0.000 2.527 4 A HA 0.857 5.173 4.320 -0.007 0.000 0.293 4 A C -1.684 175.980 177.584 0.133 0.000 1.117 4 A CA -0.698 51.371 52.037 0.054 0.000 0.723 4 A CB 2.164 21.109 19.000 -0.091 0.000 1.313 4 A HN 0.436 nan 8.150 nan 0.000 0.411 5 V N -0.670 119.300 119.914 0.093 0.000 3.048 5 V HA 0.643 4.758 4.120 -0.007 0.000 0.303 5 V C -1.499 174.647 176.094 0.088 0.000 1.214 5 V CA -0.303 62.047 62.300 0.083 0.000 0.984 5 V CB 1.732 33.555 31.823 -0.001 0.000 1.054 5 V HN 1.649 nan 8.190 nan 0.000 0.430 6 C N 5.692 125.056 119.300 0.107 0.000 2.608 6 C HA 0.783 5.238 4.460 -0.007 0.000 0.325 6 C C -0.812 174.201 174.990 0.038 0.000 1.147 6 C CA -0.333 58.734 59.018 0.082 0.000 1.359 6 C CB 1.012 28.848 27.740 0.161 0.000 1.912 6 C HN 0.803 nan 8.230 nan 0.000 0.466 7 V N 7.423 127.347 119.914 0.017 0.000 2.364 7 V HA 0.369 4.484 4.120 -0.007 0.000 0.272 7 V C 0.053 176.154 176.094 0.012 0.000 1.036 7 V CA -0.191 62.113 62.300 0.007 0.000 0.880 7 V CB 1.197 33.018 31.823 -0.002 0.000 0.991 7 V HN 0.727 nan 8.190 nan 0.000 0.460 8 L N 6.087 127.320 121.223 0.017 0.000 2.265 8 L HA 0.567 4.903 4.340 -0.007 0.000 0.288 8 L C 0.039 176.910 176.870 0.002 0.000 1.058 8 L CA -0.228 54.622 54.840 0.018 0.000 0.809 8 L CB 0.914 42.998 42.059 0.042 0.000 1.179 8 L HN 0.582 nan 8.230 nan 0.000 0.429 9 K N 1.520 121.917 120.400 -0.004 0.000 2.435 9 K HA 0.801 5.117 4.320 -0.007 0.000 0.251 9 K C -0.194 176.397 176.600 -0.014 0.000 0.954 9 K CA -0.611 55.671 56.287 -0.010 0.000 0.820 9 K CB 2.605 35.100 32.500 -0.009 0.000 1.292 9 K HN 0.657 nan 8.250 nan 0.000 0.436 10 G N -0.270 108.520 108.800 -0.016 0.000 3.166 10 G HA2 0.162 4.117 3.960 -0.007 0.000 0.267 10 G HA3 0.162 4.117 3.960 -0.007 0.000 0.267 10 G C -0.583 174.308 174.900 -0.014 0.000 1.256 10 G CA -0.363 44.726 45.100 -0.018 0.000 0.859 10 G HN 0.548 nan 8.290 nan 0.000 0.590 11 D N -0.358 120.034 120.400 -0.014 0.000 2.327 11 D HA 0.138 4.774 4.640 -0.007 0.000 0.205 11 D C 1.528 177.823 176.300 -0.008 0.000 0.989 11 D CA 0.731 54.725 54.000 -0.010 0.000 0.873 11 D CB 0.801 41.596 40.800 -0.007 0.000 0.955 11 D HN 0.357 nan 8.370 nan 0.000 0.515 12 G N 1.365 110.159 108.800 -0.010 0.000 2.695 12 G HA2 0.254 4.209 3.960 -0.007 0.000 0.213 12 G HA3 0.254 4.209 3.960 -0.007 0.000 0.213 12 G C -1.585 173.307 174.900 -0.013 0.000 1.406 12 G CA -0.386 44.708 45.100 -0.009 0.000 1.049 12 G HN -0.069 nan 8.290 nan 0.000 0.573 13 P HA 0.155 nan 4.420 nan 0.000 0.255 13 P C 0.163 177.448 177.300 -0.026 0.000 1.248 13 P CA -0.085 63.004 63.100 -0.018 0.000 0.807 13 P CB 0.256 31.947 31.700 -0.015 0.000 1.150 14 V N 2.965 122.859 119.914 -0.034 0.000 2.479 14 V HA 0.111 4.227 4.120 -0.007 0.000 0.281 14 V C 0.551 176.625 176.094 -0.032 0.000 1.031 14 V CA 0.423 62.695 62.300 -0.047 0.000 1.038 14 V CB -0.210 31.575 31.823 -0.063 0.000 0.981 14 V HN 0.324 nan 8.190 nan 0.000 0.478 15 Q N 3.935 123.716 119.800 -0.032 0.000 2.435 15 Q HA 0.829 5.164 4.340 -0.007 0.000 0.282 15 Q C -0.579 175.408 176.000 -0.022 0.000 1.020 15 Q CA -0.841 54.950 55.803 -0.021 0.000 0.820 15 Q CB 2.710 31.437 28.738 -0.017 0.000 1.436 15 Q HN 0.810 nan 8.270 nan 0.000 0.395 16 G N 0.785 109.577 108.800 -0.013 0.000 2.451 16 G HA2 0.529 4.485 3.960 -0.007 0.000 0.292 16 G HA3 0.529 4.485 3.960 -0.007 0.000 0.292 16 G C -1.833 173.059 174.900 -0.014 0.000 1.427 16 G CA -0.866 44.224 45.100 -0.017 0.000 0.792 16 G HN 0.558 nan 8.290 nan 0.000 0.498 17 I N 0.975 121.525 120.570 -0.034 0.000 2.447 17 I HA 0.427 4.592 4.170 -0.007 0.000 0.287 17 I C -0.769 175.284 176.117 -0.107 0.000 1.023 17 I CA -0.838 60.431 61.300 -0.052 0.000 1.083 17 I CB 1.930 39.898 38.000 -0.054 0.000 1.245 17 I HN 0.160 nan 8.210 nan 0.000 0.434 18 I N 5.323 125.825 120.570 -0.113 0.000 2.406 18 I HA 0.358 4.524 4.170 -0.007 0.000 0.290 18 I C -0.448 175.436 176.117 -0.388 0.000 0.999 18 I CA -0.697 60.456 61.300 -0.246 0.000 1.124 18 I CB 1.390 39.330 38.000 -0.101 0.000 1.289 18 I HN 0.567 nan 8.210 nan 0.000 0.441 19 N N 5.935 124.159 118.700 -0.794 0.000 2.466 19 N HA 0.705 5.440 4.740 -0.007 0.000 0.294 19 N C -1.275 173.588 175.510 -1.079 0.000 1.129 19 N CA -0.320 52.140 53.050 -0.983 0.000 0.931 19 N CB 1.558 38.998 38.487 -1.745 0.000 1.193 19 N HN 0.284 nan 8.380 nan 0.000 0.500 20 F N -0.245 119.421 119.950 -0.473 0.000 2.565 20 F HA 0.424 4.945 4.527 -0.011 0.000 0.313 20 F C -0.012 175.827 175.800 0.064 0.000 1.091 20 F CA -0.807 57.119 58.000 -0.124 0.000 0.915 20 F CB 2.138 41.110 39.000 -0.047 0.000 1.208 20 F HN 0.335 nan 8.300 nan 0.000 0.453 21 E N 2.484 122.953 120.200 0.448 0.000 2.292 21 E HA 0.347 4.693 4.350 -0.007 0.000 0.272 21 E C -1.758 174.997 176.600 0.258 0.000 0.881 21 E CA -0.680 55.942 56.400 0.370 0.000 0.754 21 E CB 2.267 32.239 29.700 0.455 0.000 1.201 21 E HN 0.739 nan 8.360 nan 0.000 0.425 22 Q N 4.344 124.251 119.800 0.179 0.000 2.709 22 Q HA 0.217 4.553 4.340 -0.007 0.000 0.232 22 Q C -0.642 175.414 176.000 0.094 0.000 0.856 22 Q CA -0.214 55.666 55.803 0.129 0.000 0.788 22 Q CB 1.039 29.847 28.738 0.117 0.000 1.386 22 Q HN 0.555 nan 8.270 nan 0.000 0.453 23 K N 1.027 121.475 120.400 0.080 0.000 2.243 23 K HA 0.083 4.399 4.320 -0.007 0.000 0.201 23 K C -0.198 176.429 176.600 0.045 0.000 1.051 23 K CA 0.734 57.056 56.287 0.059 0.000 0.970 23 K CB 0.508 33.038 32.500 0.050 0.000 0.755 23 K HN 0.474 nan 8.250 nan 0.000 0.465 24 E N 0.283 120.510 120.200 0.045 0.000 2.175 24 E HA 0.052 4.397 4.350 -0.007 0.000 0.278 24 E C 0.439 177.061 176.600 0.038 0.000 0.969 24 E CA -0.189 56.233 56.400 0.036 0.000 0.796 24 E CB 1.806 31.525 29.700 0.032 0.000 1.104 24 E HN 0.087 nan 8.360 nan 0.000 0.395 25 S N 2.887 118.604 115.700 0.029 0.000 2.399 25 S HA -0.230 4.236 4.470 -0.007 0.000 0.231 25 S C 1.302 175.917 174.600 0.025 0.000 1.022 25 S CA 1.733 59.948 58.200 0.025 0.000 0.983 25 S CB -0.303 62.906 63.200 0.015 0.000 0.803 25 S HN 0.630 nan 8.310 nan 0.000 0.480 26 N N 1.666 120.380 118.700 0.023 0.000 2.392 26 N HA 0.256 4.992 4.740 -0.007 0.000 0.177 26 N C 0.952 176.485 175.510 0.038 0.000 1.066 26 N CA 0.417 53.481 53.050 0.023 0.000 0.895 26 N CB -0.746 37.748 38.487 0.013 0.000 0.988 26 N HN 0.449 nan 8.380 nan 0.000 0.457 27 G N 0.443 109.269 108.800 0.043 0.000 2.631 27 G HA2 0.339 4.294 3.960 -0.007 0.000 0.271 27 G HA3 0.339 4.294 3.960 -0.007 0.000 0.271 27 G C -2.420 172.520 174.900 0.066 0.000 1.302 27 G CA -0.959 44.170 45.100 0.049 0.000 1.002 27 G HN 0.104 nan 8.290 nan 0.000 0.519 28 P HA 0.244 nan 4.420 nan 0.000 0.269 28 P C -0.521 176.846 177.300 0.111 0.000 1.215 28 P CA -0.355 62.795 63.100 0.084 0.000 0.780 28 P CB 1.004 32.746 31.700 0.070 0.000 0.898 29 V N 3.466 123.465 119.914 0.141 0.000 2.370 29 V HA 0.215 4.331 4.120 -0.007 0.000 0.283 29 V C 0.438 176.660 176.094 0.214 0.000 1.023 29 V CA -0.540 61.878 62.300 0.197 0.000 0.857 29 V CB 0.842 32.808 31.823 0.238 0.000 0.985 29 V HN 0.425 nan 8.190 nan 0.000 0.443 30 K N 3.654 124.200 120.400 0.245 0.000 2.276 30 K HA 0.563 4.878 4.320 -0.007 0.000 0.283 30 K C -0.852 175.970 176.600 0.369 0.000 1.044 30 K CA -0.306 56.149 56.287 0.280 0.000 0.944 30 K CB 1.467 34.119 32.500 0.253 0.000 1.012 30 K HN 0.460 nan 8.250 nan 0.000 0.472 31 V N 4.126 124.193 119.914 0.255 0.000 2.444 31 V HA 0.512 4.627 4.120 -0.007 0.000 0.294 31 V C -0.972 175.222 176.094 0.166 0.000 1.022 31 V CA -0.815 61.477 62.300 -0.013 0.000 0.850 31 V CB 0.361 32.130 31.823 -0.090 0.000 0.992 31 V HN 0.927 nan 8.190 nan 0.000 0.426 32 W N 3.477 124.655 121.300 -0.202 0.000 3.118 32 W HA 0.961 5.619 4.660 -0.002 0.000 0.328 32 W C -0.043 176.397 176.519 -0.133 0.000 1.239 32 W CA -0.120 57.145 57.345 -0.133 0.000 1.176 32 W CB 1.433 30.844 29.460 -0.081 0.000 1.433 32 W HN 1.004 nan 8.180 nan 0.000 0.562 33 G N 0.356 109.145 108.800 -0.018 0.000 2.373 33 G HA2 0.416 4.372 3.960 -0.007 0.000 0.250 33 G HA3 0.416 4.372 3.960 -0.007 0.000 0.250 33 G C -1.515 173.360 174.900 -0.042 0.000 1.304 33 G CA -0.241 44.805 45.100 -0.090 0.000 0.948 33 G HN 1.165 nan 8.290 nan 0.000 0.474 34 S N -0.916 114.747 115.700 -0.063 0.000 2.546 34 S HA 0.733 5.198 4.470 -0.007 0.000 0.272 34 S C -1.217 173.344 174.600 -0.066 0.000 1.140 34 S CA -0.617 57.549 58.200 -0.056 0.000 0.920 34 S CB 1.031 64.215 63.200 -0.025 0.000 1.083 34 S HN 0.777 nan 8.310 nan 0.000 0.476 35 I N 4.782 125.303 120.570 -0.082 0.000 2.406 35 I HA 0.497 4.662 4.170 -0.007 0.000 0.290 35 I C -0.059 176.014 176.117 -0.074 0.000 0.999 35 I CA -0.706 60.550 61.300 -0.074 0.000 1.124 35 I CB 1.905 39.850 38.000 -0.092 0.000 1.289 35 I HN 0.607 nan 8.210 nan 0.000 0.441 36 K N 3.558 123.923 120.400 -0.059 0.000 2.306 36 K HA 0.799 5.115 4.320 -0.007 0.000 0.236 36 K C 0.561 177.124 176.600 -0.061 0.000 1.013 36 K CA -0.340 55.915 56.287 -0.054 0.000 0.857 36 K CB 1.885 34.365 32.500 -0.035 0.000 1.214 36 K HN 0.734 nan 8.250 nan 0.000 0.449 37 G N 0.367 109.136 108.800 -0.052 0.000 2.143 37 G HA2 -0.212 3.743 3.960 -0.007 0.000 0.248 37 G HA3 -0.212 3.743 3.960 -0.007 0.000 0.248 37 G C -0.329 174.529 174.900 -0.070 0.000 0.991 37 G CA 0.342 45.413 45.100 -0.048 0.000 0.689 37 G HN 0.367 nan 8.290 nan 0.000 0.522 38 L N 1.128 122.288 121.223 -0.105 0.000 2.360 38 L HA 0.632 4.968 4.340 -0.007 0.000 0.271 38 L C 1.464 178.321 176.870 -0.021 0.000 1.057 38 L CA -0.422 54.309 54.840 -0.182 0.000 0.803 38 L CB 1.364 43.166 42.059 -0.430 0.000 1.207 38 L HN 0.338 nan 8.230 nan 0.000 0.445 39 T N -1.632 112.982 114.554 0.099 0.000 2.926 39 T HA 0.066 4.411 4.350 -0.007 0.000 0.307 39 T C 0.077 174.925 174.700 0.246 0.000 1.059 39 T CA -0.692 61.511 62.100 0.171 0.000 1.122 39 T CB 0.789 69.762 68.868 0.174 0.000 0.972 39 T HN 0.674 nan 8.240 nan 0.000 0.545 40 E N 1.377 121.651 120.200 0.123 0.000 2.480 40 E HA 0.409 4.754 4.350 -0.007 0.000 0.258 40 E C 0.685 177.331 176.600 0.077 0.000 0.984 40 E CA 0.584 57.040 56.400 0.092 0.000 0.930 40 E CB -0.655 29.073 29.700 0.046 0.000 0.936 40 E HN 1.137 nan 8.360 nan 0.000 0.466 41 G N 2.766 111.609 108.800 0.071 0.000 2.316 41 G HA2 -0.089 3.866 3.960 -0.007 0.000 0.349 41 G HA3 -0.089 3.866 3.960 -0.007 0.000 0.349 41 G C -1.085 173.793 174.900 -0.036 0.000 1.274 41 G CA -0.697 44.396 45.100 -0.011 0.000 1.018 41 G HN 0.544 nan 8.290 nan 0.000 0.486 42 L N 1.382 122.528 121.223 -0.129 0.000 2.349 42 L HA 0.525 4.860 4.340 -0.007 0.000 0.275 42 L C 0.080 176.773 176.870 -0.294 0.000 1.115 42 L CA -0.574 54.206 54.840 -0.100 0.000 0.820 42 L CB 0.937 42.963 42.059 -0.055 0.000 1.135 42 L HN 0.518 nan 8.230 nan 0.000 0.445 43 H N 1.952 121.049 119.070 0.045 0.000 2.689 43 H HA 0.217 4.770 4.556 -0.005 0.000 0.346 43 H C 0.064 175.475 175.328 0.138 0.000 1.037 43 H CA -0.680 55.421 56.048 0.088 0.000 1.234 43 H CB 1.950 31.758 29.762 0.076 0.000 1.572 43 H HN 0.769 nan 8.280 nan 0.000 0.524 44 G N 1.819 110.772 108.800 0.256 0.000 2.391 44 G HA2 0.143 4.098 3.960 -0.007 0.000 0.234 44 G HA3 0.143 4.098 3.960 -0.007 0.000 0.234 44 G C -0.922 174.214 174.900 0.393 0.000 1.284 44 G CA 0.228 45.467 45.100 0.233 0.000 0.873 44 G HN 0.401 nan 8.290 nan 0.000 0.549 45 F N 4.217 124.241 119.950 0.124 0.000 2.671 45 F HA 0.571 5.091 4.527 -0.012 0.000 0.332 45 F C -0.060 175.788 175.800 0.081 0.000 1.189 45 F CA -1.111 56.958 58.000 0.116 0.000 0.988 45 F CB 1.223 40.276 39.000 0.088 0.000 1.258 45 F HN 0.692 nan 8.300 nan 0.000 0.471 46 R N 4.095 124.465 120.500 -0.216 0.000 2.734 46 R HA 0.733 5.068 4.340 -0.007 0.000 0.271 46 R C -2.371 173.779 176.300 -0.252 0.000 1.021 46 R CA -0.825 55.139 56.100 -0.227 0.000 0.893 46 R CB 1.198 31.354 30.300 -0.240 0.000 1.244 46 R HN 0.280 nan 8.270 nan 0.000 0.464 47 V N 2.047 121.867 119.914 -0.156 0.000 2.370 47 V HA 0.319 4.435 4.120 -0.007 0.000 0.279 47 V C 0.305 176.365 176.094 -0.056 0.000 1.029 47 V CA -0.614 61.619 62.300 -0.113 0.000 0.870 47 V CB 1.286 33.067 31.823 -0.071 0.000 0.984 47 V HN 0.594 nan 8.190 nan 0.000 0.451 48 Q N 2.001 121.754 119.800 -0.080 0.000 2.221 48 Q HA 0.282 4.618 4.340 -0.007 0.000 0.242 48 Q C 1.052 176.967 176.000 -0.143 0.000 0.940 48 Q CA -0.442 55.333 55.803 -0.047 0.000 0.896 48 Q CB 1.720 30.451 28.738 -0.011 0.000 1.226 48 Q HN 0.800 nan 8.270 nan 0.000 0.463 49 E N 0.873 120.935 120.200 -0.229 0.000 2.106 49 E HA -0.084 4.261 4.350 -0.007 0.000 0.192 49 E C -0.537 175.673 176.600 -0.650 0.000 0.984 49 E CA 0.815 56.909 56.400 -0.511 0.000 0.806 49 E CB 0.319 29.545 29.700 -0.791 0.000 0.750 49 E HN 0.324 nan 8.360 nan 0.000 0.458 50 F N -0.610 119.301 119.950 -0.065 0.000 2.443 50 F HA 0.419 4.940 4.527 -0.012 0.000 0.335 50 F C 0.911 176.660 175.800 -0.084 0.000 1.104 50 F CA -0.873 57.083 58.000 -0.073 0.000 1.013 50 F CB 1.785 40.764 39.000 -0.036 0.000 1.136 50 F HN -0.163 nan 8.300 nan 0.000 0.470 51 G N 1.291 110.148 108.800 0.095 0.000 3.541 51 G HA2 0.120 4.075 3.960 -0.007 0.000 0.253 51 G HA3 0.120 4.075 3.960 -0.007 0.000 0.253 51 G C -0.817 174.105 174.900 0.037 0.000 1.017 51 G CA -0.134 44.979 45.100 0.022 0.000 1.832 51 G HN 0.492 nan 8.290 nan 0.000 0.649 52 D N 0.539 120.979 120.400 0.066 0.000 2.441 52 D HA 0.201 4.837 4.640 -0.007 0.000 0.231 52 D C 0.032 176.344 176.300 0.020 0.000 1.073 52 D CA -0.651 53.366 54.000 0.028 0.000 0.850 52 D CB 0.830 41.635 40.800 0.009 0.000 1.062 52 D HN 0.023 nan 8.370 nan 0.000 0.524 53 N N 1.876 120.577 118.700 0.002 0.000 2.338 53 N HA 0.008 4.744 4.740 -0.007 0.000 0.251 53 N C 1.261 176.767 175.510 -0.007 0.000 1.199 53 N CA 0.053 53.102 53.050 -0.001 0.000 0.879 53 N CB 0.843 39.327 38.487 -0.005 0.000 1.159 53 N HN 0.462 nan 8.380 nan 0.000 0.514 54 T N -2.802 111.745 114.554 -0.011 0.000 2.962 54 T HA 0.013 4.359 4.350 -0.007 0.000 0.270 54 T C 1.152 175.845 174.700 -0.012 0.000 1.088 54 T CA 0.796 62.887 62.100 -0.015 0.000 1.127 54 T CB 0.108 68.962 68.868 -0.023 0.000 0.883 54 T HN 0.116 nan 8.240 nan 0.000 0.493 55 A N 0.425 123.239 122.820 -0.008 0.000 2.855 55 A HA 0.750 5.065 4.320 -0.007 0.000 0.301 55 A C 1.177 178.759 177.584 -0.003 0.000 1.076 55 A CA -0.029 52.005 52.037 -0.006 0.000 1.004 55 A CB -0.715 18.282 19.000 -0.005 0.000 1.152 55 A HN 1.126 nan 8.150 nan 0.000 0.531 56 G N -0.714 108.083 108.800 -0.005 0.000 2.539 56 G HA2 -0.321 3.634 3.960 -0.007 0.000 0.256 56 G HA3 -0.321 3.634 3.960 -0.007 0.000 0.256 56 G C 1.008 175.906 174.900 -0.004 0.000 1.233 56 G CA 0.041 45.137 45.100 -0.006 0.000 0.936 56 G HN 0.839 nan 8.290 nan 0.000 0.571 57 c N 1.211 119.805 118.600 -0.009 0.000 2.481 57 c HA 0.157 4.722 4.570 -0.007 0.000 0.275 57 c C 3.227 177.321 174.090 0.006 0.000 1.419 57 c CA 2.218 58.540 56.329 -0.012 0.000 1.773 57 c CB -1.792 40.695 42.510 -0.039 0.000 1.862 57 c HN 1.112 nan 8.230 nan 0.000 0.530 58 T N 0.322 114.884 114.554 0.012 0.000 2.777 58 T HA -0.144 4.202 4.350 -0.007 0.000 0.266 58 T C 1.656 176.383 174.700 0.044 0.000 1.040 58 T CA 1.954 64.071 62.100 0.028 0.000 1.141 58 T CB -0.720 68.160 68.868 0.021 0.000 0.868 58 T HN 0.588 nan 8.240 nan 0.000 0.444 59 S N 1.473 117.193 115.700 0.034 0.000 2.653 59 S HA 0.399 4.864 4.470 -0.007 0.000 0.233 59 S C 1.905 176.557 174.600 0.088 0.000 0.970 59 S CA 0.251 58.475 58.200 0.039 0.000 0.947 59 S CB -0.568 62.637 63.200 0.008 0.000 0.771 59 S HN 0.740 nan 8.310 nan 0.000 0.538 60 A N 0.950 123.837 122.820 0.112 0.000 2.251 60 A HA 0.583 4.898 4.320 -0.007 0.000 0.209 60 A C 1.495 179.236 177.584 0.262 0.000 1.187 60 A CA 0.360 52.497 52.037 0.167 0.000 0.823 60 A CB -1.023 18.025 19.000 0.080 0.000 0.846 60 A HN 1.348 nan 8.150 nan 0.000 0.486 61 G N -0.234 108.724 108.800 0.263 0.000 2.593 61 G HA2 -0.163 3.792 3.960 -0.007 0.000 0.237 61 G HA3 -0.163 3.792 3.960 -0.007 0.000 0.237 61 G C -2.643 172.348 174.900 0.152 0.000 1.312 61 G CA -0.221 45.051 45.100 0.288 0.000 0.896 61 G HN 0.477 nan 8.290 nan 0.000 0.574 62 P HA 0.315 nan 4.420 nan 0.000 0.279 62 P C -0.152 177.209 177.300 0.101 0.000 1.276 62 P CA -0.501 62.638 63.100 0.064 0.000 0.801 62 P CB 0.248 31.927 31.700 -0.036 0.000 1.127 63 H N -0.664 118.343 119.070 -0.105 0.000 3.001 63 H HA -0.020 4.532 4.556 -0.008 0.000 0.334 63 H C 0.091 175.336 175.328 -0.139 0.000 1.034 63 H CA -0.532 55.466 56.048 -0.082 0.000 1.420 63 H CB -0.049 29.697 29.762 -0.027 0.000 1.405 63 H HN 0.297 nan 8.280 nan 0.000 0.593 64 F N 3.524 123.414 119.950 -0.099 0.000 2.590 64 F HA -0.047 4.476 4.527 -0.006 0.000 0.389 64 F C 0.344 176.061 175.800 -0.138 0.000 1.049 64 F CA -0.253 57.648 58.000 -0.164 0.000 1.199 64 F CB -0.017 38.892 39.000 -0.152 0.000 1.058 64 F HN 0.505 nan 8.300 nan 0.000 0.556 65 N N 7.495 125.874 118.700 -0.536 0.000 2.651 65 N HA 0.270 5.005 4.740 -0.007 0.000 0.277 65 N C -2.164 173.099 175.510 -0.411 0.000 1.787 65 N CA -1.118 51.667 53.050 -0.442 0.000 0.818 65 N CB 0.451 38.723 38.487 -0.359 0.000 1.316 65 N HN 0.274 nan 8.380 nan 0.000 0.503 66 P HA -0.015 nan 4.420 nan 0.000 0.226 66 P C 0.855 178.066 177.300 -0.148 0.000 1.153 66 P CA 0.587 63.506 63.100 -0.301 0.000 0.777 66 P CB 0.640 32.175 31.700 -0.274 0.000 0.794 67 L N -0.935 120.184 121.223 -0.174 0.000 2.607 67 L HA 0.152 4.487 4.340 -0.007 0.000 0.228 67 L C 0.432 177.273 176.870 -0.049 0.000 1.123 67 L CA -0.008 54.787 54.840 -0.074 0.000 0.890 67 L CB -0.476 41.540 42.059 -0.071 0.000 1.103 67 L HN -0.163 nan 8.230 nan 0.000 0.468 68 S N 0.910 116.576 115.700 -0.057 0.000 3.706 68 S HA -0.135 4.330 4.470 -0.007 0.000 0.363 68 S C 0.341 174.949 174.600 0.013 0.000 0.999 68 S CA 0.508 58.696 58.200 -0.019 0.000 1.143 68 S CB -1.076 62.115 63.200 -0.015 0.000 0.902 68 S HN 0.382 nan 8.310 nan 0.000 0.476 69 R N 0.783 121.311 120.500 0.046 0.000 2.700 69 R HA 0.507 4.842 4.340 -0.007 0.000 0.253 69 R C 0.485 176.830 176.300 0.075 0.000 1.091 69 R CA -0.814 55.306 56.100 0.034 0.000 1.104 69 R CB 0.431 30.723 30.300 -0.014 0.000 1.202 69 R HN 0.100 nan 8.270 nan 0.000 0.532 70 K N 0.919 121.300 120.400 -0.032 0.000 2.107 70 K HA 0.114 4.430 4.320 -0.007 0.000 0.251 70 K C 0.083 176.430 176.600 -0.421 0.000 1.012 70 K CA -0.489 55.749 56.287 -0.082 0.000 0.920 70 K CB 0.283 32.751 32.500 -0.054 0.000 1.033 70 K HN 0.526 nan 8.250 nan 0.000 0.478 71 H N -0.625 118.086 119.070 -0.599 0.000 2.964 71 H HA 0.272 4.824 4.556 -0.007 0.000 0.328 71 H C 0.164 175.304 175.328 -0.314 0.000 1.030 71 H CA 1.124 56.756 56.048 -0.693 0.000 1.445 71 H CB 0.332 29.917 29.762 -0.296 0.000 1.449 71 H HN 0.677 nan 8.280 nan 0.000 0.581 72 G N 2.241 110.563 108.800 -0.796 0.000 2.921 72 G HA2 0.503 4.459 3.960 -0.007 0.000 0.291 72 G HA3 0.503 4.459 3.960 -0.007 0.000 0.291 72 G C -0.253 174.371 174.900 -0.460 0.000 1.370 72 G CA -0.577 44.242 45.100 -0.468 0.000 0.847 72 G HN 0.886 nan 8.290 nan 0.000 0.532 73 G N -0.744 107.925 108.800 -0.217 0.000 2.599 73 G HA2 0.507 4.462 3.960 -0.007 0.000 0.264 73 G HA3 0.507 4.462 3.960 -0.007 0.000 0.264 73 G C -0.855 173.985 174.900 -0.100 0.000 1.200 73 G CA -0.725 44.301 45.100 -0.124 0.000 0.896 73 G HN 0.353 nan 8.290 nan 0.000 0.536 74 P HA -0.052 nan 4.420 nan 0.000 0.220 74 P C 1.080 178.373 177.300 -0.012 0.000 1.148 74 P CA 1.163 64.256 63.100 -0.012 0.000 0.803 74 P CB 0.302 32.022 31.700 0.033 0.000 0.782 75 K N -0.764 119.627 120.400 -0.015 0.000 2.418 75 K HA 0.039 4.354 4.320 -0.007 0.000 0.195 75 K C 0.464 177.050 176.600 -0.024 0.000 1.035 75 K CA 0.162 56.443 56.287 -0.011 0.000 1.003 75 K CB -0.125 32.371 32.500 -0.006 0.000 0.793 75 K HN 0.197 nan 8.250 nan 0.000 0.494 76 D N 1.095 121.468 120.400 -0.044 0.000 2.339 76 D HA 0.011 4.647 4.640 -0.007 0.000 0.245 76 D C 0.672 176.941 176.300 -0.051 0.000 1.115 76 D CA 0.142 54.110 54.000 -0.054 0.000 0.917 76 D CB 1.317 42.068 40.800 -0.082 0.000 1.192 76 D HN 0.026 nan 8.370 nan 0.000 0.428 77 E N 0.126 120.301 120.200 -0.043 0.000 2.112 77 E HA -0.122 4.224 4.350 -0.007 0.000 0.190 77 E C 0.170 176.739 176.600 -0.053 0.000 0.979 77 E CA 0.598 56.976 56.400 -0.037 0.000 0.814 77 E CB 0.241 29.926 29.700 -0.025 0.000 0.762 77 E HN 0.270 nan 8.360 nan 0.000 0.460 78 E N 1.292 121.452 120.200 -0.065 0.000 1.941 78 E HA 0.094 4.439 4.350 -0.007 0.000 0.275 78 E C -0.929 175.586 176.600 -0.142 0.000 1.113 78 E CA -0.198 56.150 56.400 -0.086 0.000 0.878 78 E CB 0.035 29.691 29.700 -0.073 0.000 1.070 78 E HN 0.066 nan 8.360 nan 0.000 0.399 79 R N 1.436 121.842 120.500 -0.156 0.000 2.692 79 R HA 0.436 4.772 4.340 -0.007 0.000 0.269 79 R C -1.064 175.132 176.300 -0.172 0.000 1.030 79 R CA -0.845 55.111 56.100 -0.240 0.000 0.882 79 R CB 0.396 30.578 30.300 -0.198 0.000 1.250 79 R HN 0.333 nan 8.270 nan 0.000 0.465 80 H N 0.251 119.261 119.070 -0.100 0.000 2.732 80 H HA 0.070 4.621 4.556 -0.008 0.000 0.351 80 H C 0.956 176.192 175.328 -0.153 0.000 1.090 80 H CA -0.346 55.638 56.048 -0.106 0.000 1.431 80 H CB 1.295 31.069 29.762 0.019 0.000 1.447 80 H HN 0.312 nan 8.280 nan 0.000 0.582 81 V N 3.014 122.829 119.914 -0.164 0.000 2.370 81 V HA -0.281 3.834 4.120 -0.007 0.000 0.252 81 V C 2.319 178.400 176.094 -0.021 0.000 1.068 81 V CA 2.406 64.567 62.300 -0.232 0.000 1.061 81 V CB -0.752 30.718 31.823 -0.587 0.000 0.656 81 V HN 1.096 nan 8.190 nan 0.000 0.455 82 G N -0.889 107.952 108.800 0.069 0.000 2.744 82 G HA2 -0.091 3.865 3.960 -0.007 0.000 0.211 82 G HA3 -0.091 3.865 3.960 -0.007 0.000 0.211 82 G C 0.274 175.217 174.900 0.072 0.000 1.143 82 G CA -0.005 45.169 45.100 0.124 0.000 0.788 82 G HN 0.478 nan 8.290 nan 0.000 0.534 83 D N 0.687 121.139 120.400 0.087 0.000 2.348 83 D HA 0.190 4.825 4.640 -0.007 0.000 0.259 83 D C 0.816 177.136 176.300 0.032 0.000 1.296 83 D CA 0.137 54.165 54.000 0.047 0.000 0.931 83 D CB 1.194 41.939 40.800 -0.093 0.000 1.067 83 D HN 0.115 nan 8.370 nan 0.000 0.503 84 L N 1.629 122.892 121.223 0.067 0.000 2.965 84 L HA 0.248 4.584 4.340 -0.007 0.000 0.254 84 L C 1.574 178.562 176.870 0.196 0.000 1.220 84 L CA -0.336 54.586 54.840 0.137 0.000 1.023 84 L CB -0.045 42.116 42.059 0.170 0.000 1.355 84 L HN 0.562 nan 8.230 nan 0.000 0.545 85 G N 1.037 109.917 108.800 0.134 0.000 2.556 85 G HA2 -0.280 3.676 3.960 -0.007 0.000 0.283 85 G HA3 -0.280 3.676 3.960 -0.007 0.000 0.283 85 G C -0.091 174.914 174.900 0.176 0.000 1.177 85 G CA -0.235 44.940 45.100 0.124 0.000 0.978 85 G HN 0.336 nan 8.290 nan 0.000 0.554 86 N N 0.182 118.963 118.700 0.135 0.000 2.238 86 N HA 0.569 5.305 4.740 -0.007 0.000 0.302 86 N C 0.002 175.539 175.510 0.045 0.000 1.072 86 N CA 0.247 53.366 53.050 0.115 0.000 0.792 86 N CB 2.361 40.888 38.487 0.066 0.000 1.425 86 N HN 1.197 nan 8.380 nan 0.000 0.478 87 V N -0.811 119.099 119.914 -0.007 0.000 2.716 87 V HA 0.660 4.776 4.120 -0.007 0.000 0.304 87 V C 0.210 176.303 176.094 -0.002 0.000 1.053 87 V CA -0.241 61.985 62.300 -0.123 0.000 0.984 87 V CB 1.535 33.132 31.823 -0.377 0.000 1.021 87 V HN 0.528 nan 8.190 nan 0.000 0.467 88 T N 3.791 118.335 114.554 -0.016 0.000 2.770 88 T HA 0.725 5.070 4.350 -0.007 0.000 0.283 88 T C 0.051 174.770 174.700 0.033 0.000 0.988 88 T CA 0.165 62.282 62.100 0.028 0.000 0.957 88 T CB 1.078 69.949 68.868 0.006 0.000 0.930 88 T HN 1.317 nan 8.240 nan 0.000 0.443 89 A N 3.775 126.653 122.820 0.096 0.000 2.301 89 A HA 0.597 4.913 4.320 -0.007 0.000 0.298 89 A C 0.433 178.044 177.584 0.045 0.000 1.185 89 A CA -0.891 51.182 52.037 0.060 0.000 0.830 89 A CB 0.237 19.289 19.000 0.088 0.000 1.112 89 A HN 0.870 nan 8.150 nan 0.000 0.508 90 D N 2.045 122.456 120.400 0.019 0.000 2.398 90 D HA 0.088 4.723 4.640 -0.007 0.000 0.264 90 D C 0.867 177.177 176.300 0.018 0.000 1.263 90 D CA -0.324 53.684 54.000 0.014 0.000 1.037 90 D CB 0.438 41.240 40.800 0.004 0.000 1.101 90 D HN 0.308 nan 8.370 nan 0.000 0.551 91 K N -0.695 119.713 120.400 0.013 0.000 2.152 91 K HA -0.121 4.194 4.320 -0.007 0.000 0.206 91 K C 0.801 177.407 176.600 0.011 0.000 1.048 91 K CA 1.252 57.546 56.287 0.013 0.000 0.933 91 K CB -0.241 32.264 32.500 0.008 0.000 0.721 91 K HN 0.492 nan 8.250 nan 0.000 0.447 92 D N -0.430 119.973 120.400 0.006 0.000 2.340 92 D HA 0.033 4.668 4.640 -0.007 0.000 0.220 92 D C 0.895 177.194 176.300 -0.001 0.000 1.039 92 D CA 0.554 54.556 54.000 0.002 0.000 0.866 92 D CB 0.397 41.197 40.800 -0.001 0.000 0.913 92 D HN 0.360 nan 8.370 nan 0.000 0.523 93 G N 0.823 109.625 108.800 0.004 0.000 2.160 93 G HA2 -0.278 3.678 3.960 -0.007 0.000 0.251 93 G HA3 -0.278 3.678 3.960 -0.007 0.000 0.251 93 G C 0.303 175.187 174.900 -0.026 0.000 1.008 93 G CA 0.143 45.240 45.100 -0.005 0.000 0.724 93 G HN 0.286 nan 8.290 nan 0.000 0.514 94 V N 0.494 120.396 119.914 -0.020 0.000 2.394 94 V HA 0.736 4.851 4.120 -0.007 0.000 0.282 94 V C 0.621 176.695 176.094 -0.034 0.000 1.031 94 V CA -0.115 62.167 62.300 -0.031 0.000 0.881 94 V CB 1.631 33.441 31.823 -0.021 0.000 0.982 94 V HN 1.112 nan 8.190 nan 0.000 0.451 95 A N 3.468 126.253 122.820 -0.057 0.000 2.322 95 A HA 0.510 4.826 4.320 -0.007 0.000 0.327 95 A C -0.226 177.307 177.584 -0.084 0.000 1.394 95 A CA -0.504 51.491 52.037 -0.071 0.000 0.921 95 A CB 0.197 19.135 19.000 -0.103 0.000 1.153 95 A HN 0.835 nan 8.150 nan 0.000 0.523 96 D N 2.347 122.713 120.400 -0.057 0.000 2.383 96 D HA 0.313 4.949 4.640 -0.007 0.000 0.252 96 D C -0.343 175.915 176.300 -0.071 0.000 1.166 96 D CA 0.487 54.460 54.000 -0.045 0.000 0.879 96 D CB 0.899 41.688 40.800 -0.018 0.000 1.164 96 D HN 0.177 nan 8.370 nan 0.000 0.462 97 V N 3.246 123.113 119.914 -0.079 0.000 2.398 97 V HA 0.520 4.636 4.120 -0.007 0.000 0.286 97 V C -0.017 176.071 176.094 -0.010 0.000 1.026 97 V CA -0.680 61.547 62.300 -0.121 0.000 0.868 97 V CB 1.417 33.092 31.823 -0.247 0.000 0.982 97 V HN 0.612 nan 8.190 nan 0.000 0.443 98 S N 5.922 121.620 115.700 -0.004 0.000 2.750 98 S HA 0.779 5.244 4.470 -0.007 0.000 0.276 98 S C -1.183 173.444 174.600 0.045 0.000 1.165 98 S CA -0.372 57.858 58.200 0.049 0.000 1.047 98 S CB 0.460 63.677 63.200 0.028 0.000 1.056 98 S HN 0.572 nan 8.310 nan 0.000 0.481 99 I N 3.068 123.687 120.570 0.081 0.000 2.722 99 I HA 0.471 4.637 4.170 -0.007 0.000 0.295 99 I C -0.686 175.495 176.117 0.106 0.000 1.161 99 I CA -0.569 60.785 61.300 0.089 0.000 1.032 99 I CB 2.451 40.524 38.000 0.121 0.000 1.244 99 I HN 0.575 nan 8.210 nan 0.000 0.421 100 E N 3.958 124.212 120.200 0.091 0.000 2.199 100 E HA 0.451 4.797 4.350 -0.007 0.000 0.265 100 E C -1.870 174.788 176.600 0.096 0.000 0.882 100 E CA -0.516 55.942 56.400 0.095 0.000 0.759 100 E CB 2.054 31.795 29.700 0.068 0.000 1.148 100 E HN 0.569 nan 8.360 nan 0.000 0.412 101 D N 1.643 122.113 120.400 0.116 0.000 2.896 101 D HA 0.289 4.925 4.640 -0.007 0.000 0.241 101 D C -0.641 175.723 176.300 0.107 0.000 1.188 101 D CA -0.421 53.645 54.000 0.109 0.000 0.879 101 D CB 1.846 42.725 40.800 0.132 0.000 1.553 101 D HN 0.214 nan 8.370 nan 0.000 0.515 102 S N 1.402 117.153 115.700 0.086 0.000 2.568 102 S HA 0.111 4.577 4.470 -0.007 0.000 0.232 102 S C 1.151 175.808 174.600 0.095 0.000 0.975 102 S CA -0.282 57.969 58.200 0.085 0.000 0.949 102 S CB 0.641 63.880 63.200 0.065 0.000 0.829 102 S HN 0.391 nan 8.310 nan 0.000 0.479 103 V N 1.861 121.830 119.914 0.093 0.000 2.672 103 V HA 0.237 4.353 4.120 -0.007 0.000 0.242 103 V C 1.015 177.182 176.094 0.121 0.000 1.059 103 V CA 0.288 62.644 62.300 0.093 0.000 1.081 103 V CB -0.261 31.577 31.823 0.025 0.000 0.752 103 V HN 0.564 nan 8.190 nan 0.000 0.472 104 I N -1.031 119.610 120.570 0.117 0.000 3.060 104 I HA 0.464 4.630 4.170 -0.007 0.000 0.285 104 I C 0.140 176.352 176.117 0.158 0.000 1.190 104 I CA 0.580 61.968 61.300 0.146 0.000 1.363 104 I CB 0.732 38.815 38.000 0.139 0.000 1.396 104 I HN 0.109 nan 8.210 nan 0.000 0.607 105 S N 2.701 118.488 115.700 0.147 0.000 2.579 105 S HA 0.548 5.014 4.470 -0.007 0.000 0.272 105 S C -0.004 174.619 174.600 0.037 0.000 1.141 105 S CA -0.893 57.371 58.200 0.106 0.000 0.843 105 S CB 1.653 64.924 63.200 0.119 0.000 1.122 105 S HN 0.703 nan 8.310 nan 0.000 0.468 106 L N 2.369 123.606 121.223 0.023 0.000 2.628 106 L HA 0.335 4.670 4.340 -0.007 0.000 0.229 106 L C 0.351 177.214 176.870 -0.013 0.000 1.137 106 L CA -0.020 54.806 54.840 -0.023 0.000 0.909 106 L CB -0.068 41.989 42.059 -0.004 0.000 1.137 106 L HN 0.675 nan 8.230 nan 0.000 0.470 107 S N -1.871 113.835 115.700 0.009 0.000 2.625 107 S HA 0.827 5.292 4.470 -0.007 0.000 0.271 107 S C -0.044 174.566 174.600 0.017 0.000 1.161 107 S CA -0.180 58.024 58.200 0.007 0.000 0.820 107 S CB 2.279 65.482 63.200 0.006 0.000 1.137 107 S HN 0.294 nan 8.310 nan 0.000 0.470 108 G N 1.409 110.214 108.800 0.008 0.000 2.593 108 G HA2 -0.190 3.765 3.960 -0.007 0.000 0.237 108 G HA3 -0.190 3.765 3.960 -0.007 0.000 0.237 108 G C -0.074 174.844 174.900 0.030 0.000 1.312 108 G CA 0.467 45.567 45.100 0.000 0.000 0.896 108 G HN 0.785 nan 8.290 nan 0.000 0.574 109 D N -0.105 120.291 120.400 -0.006 0.000 2.218 109 D HA -0.031 4.604 4.640 -0.007 0.000 0.204 109 D C 1.641 178.126 176.300 0.309 0.000 0.976 109 D CA 1.743 55.785 54.000 0.070 0.000 0.853 109 D CB -0.216 40.553 40.800 -0.051 0.000 0.939 109 D HN 0.685 nan 8.370 nan 0.000 0.481 110 H N -1.035 118.115 119.070 0.134 0.000 2.505 110 H HA 0.227 4.779 4.556 -0.007 0.000 0.286 110 H C 0.265 175.730 175.328 0.227 0.000 1.072 110 H CA -0.869 55.312 56.048 0.223 0.000 1.141 110 H CB 0.377 30.203 29.762 0.106 0.000 1.550 110 H HN 0.003 nan 8.280 nan 0.000 0.547 111 C N 2.519 121.950 119.300 0.219 0.000 2.633 111 C HA 0.011 4.467 4.460 -0.007 0.000 0.415 111 C C 2.049 176.978 174.990 -0.101 0.000 1.393 111 C CA -0.118 58.925 59.018 0.042 0.000 1.700 111 C CB -1.340 26.398 27.740 -0.004 0.000 2.541 111 C HN 0.720 nan 8.230 nan 0.000 0.603 112 I N 5.199 125.665 120.570 -0.173 0.000 3.956 112 I HA 0.309 4.475 4.170 -0.007 0.000 0.333 112 I C 0.379 176.290 176.117 -0.344 0.000 1.302 112 I CA -0.200 60.902 61.300 -0.330 0.000 1.122 112 I CB -0.406 37.416 38.000 -0.298 0.000 1.013 112 I HN 0.365 nan 8.210 nan 0.000 0.405 113 I N 3.897 124.308 120.570 -0.266 0.000 2.741 113 I HA 0.078 4.244 4.170 -0.007 0.000 0.288 113 I C 1.545 177.548 176.117 -0.189 0.000 1.192 113 I CA 1.441 62.611 61.300 -0.216 0.000 1.426 113 I CB -0.374 37.540 38.000 -0.144 0.000 1.367 113 I HN 0.621 nan 8.210 nan 0.000 0.563 114 G N 6.186 114.888 108.800 -0.163 0.000 2.159 114 G HA2 -0.250 3.706 3.960 -0.007 0.000 0.256 114 G HA3 -0.250 3.706 3.960 -0.007 0.000 0.256 114 G C 0.503 175.317 174.900 -0.144 0.000 0.977 114 G CA -0.174 44.851 45.100 -0.125 0.000 0.652 114 G HN 0.609 nan 8.290 nan 0.000 0.531 115 R N -0.582 119.790 120.500 -0.212 0.000 2.893 115 R HA 0.678 5.013 4.340 -0.007 0.000 0.245 115 R C -0.609 175.589 176.300 -0.170 0.000 1.192 115 R CA -0.473 55.487 56.100 -0.233 0.000 1.077 115 R CB 0.776 30.827 30.300 -0.416 0.000 1.253 115 R HN 0.108 nan 8.270 nan 0.000 0.505 116 T N 1.928 116.399 114.554 -0.139 0.000 2.749 116 T HA 0.253 4.599 4.350 -0.007 0.000 0.287 116 T C -0.527 174.107 174.700 -0.110 0.000 0.970 116 T CA -0.550 61.495 62.100 -0.092 0.000 0.980 116 T CB 0.759 69.600 68.868 -0.044 0.000 0.924 116 T HN 0.140 nan 8.240 nan 0.000 0.456 117 L N 5.633 126.797 121.223 -0.098 0.000 2.305 117 L HA 0.611 4.947 4.340 -0.007 0.000 0.281 117 L C -0.733 176.082 176.870 -0.090 0.000 1.085 117 L CA 0.064 54.829 54.840 -0.125 0.000 0.813 117 L CB 0.687 42.709 42.059 -0.063 0.000 1.157 117 L HN 0.427 nan 8.230 nan 0.000 0.436 118 V N 5.132 124.978 119.914 -0.113 0.000 2.876 118 V HA 0.583 4.699 4.120 -0.007 0.000 0.312 118 V C -0.747 175.392 176.094 0.075 0.000 1.085 118 V CA -0.847 61.431 62.300 -0.037 0.000 0.945 118 V CB 2.085 33.874 31.823 -0.057 0.000 1.017 118 V HN 0.528 nan 8.190 nan 0.000 0.428 119 V N 3.122 123.103 119.914 0.112 0.000 2.628 119 V HA 0.618 4.734 4.120 -0.007 0.000 0.306 119 V C -0.692 175.459 176.094 0.095 0.000 1.045 119 V CA -0.208 62.237 62.300 0.242 0.000 0.905 119 V CB 1.713 33.682 31.823 0.243 0.000 0.997 119 V HN 0.940 nan 8.190 nan 0.000 0.436 120 H N 3.208 122.386 119.070 0.180 0.000 2.595 120 H HA 0.327 4.886 4.556 0.004 0.000 0.346 120 H C 0.597 176.072 175.328 0.245 0.000 1.181 120 H CA 0.031 56.177 56.048 0.163 0.000 1.242 120 H CB 2.191 32.034 29.762 0.134 0.000 1.652 120 H HN 0.870 nan 8.280 nan 0.000 0.548 121 E N 1.341 121.714 120.200 0.289 0.000 2.085 121 E HA -0.141 4.204 4.350 -0.007 0.000 0.194 121 E C -0.143 176.592 176.600 0.225 0.000 0.994 121 E CA 1.342 57.890 56.400 0.247 0.000 0.801 121 E CB 0.317 30.107 29.700 0.150 0.000 0.743 121 E HN 0.554 nan 8.360 nan 0.000 0.453 122 K N -1.474 119.008 120.400 0.136 0.000 2.213 122 K HA 0.654 4.970 4.320 -0.007 0.000 0.254 122 K C -0.958 175.625 176.600 -0.029 0.000 1.062 122 K CA -0.563 55.703 56.287 -0.035 0.000 0.884 122 K CB 0.945 33.436 32.500 -0.014 0.000 1.437 122 K HN -0.025 nan 8.250 nan 0.000 0.464 123 A N 1.212 123.990 122.820 -0.070 0.000 2.477 123 A HA 0.059 4.375 4.320 -0.007 0.000 0.246 123 A C -0.271 177.320 177.584 0.011 0.000 1.078 123 A CA 0.002 52.022 52.037 -0.028 0.000 0.770 123 A CB -0.134 18.843 19.000 -0.038 0.000 1.011 123 A HN 0.668 nan 8.150 nan 0.000 0.494 124 D N 1.536 121.961 120.400 0.042 0.000 2.417 124 D HA 0.061 4.697 4.640 -0.007 0.000 0.250 124 D C 0.331 176.675 176.300 0.074 0.000 1.166 124 D CA 0.055 54.098 54.000 0.072 0.000 0.881 124 D CB 0.867 41.750 40.800 0.138 0.000 1.164 124 D HN 0.558 nan 8.370 nan 0.000 0.467 125 D N 3.529 123.972 120.400 0.071 0.000 2.328 125 D HA -0.050 4.585 4.640 -0.007 0.000 0.226 125 D C 1.185 177.530 176.300 0.075 0.000 1.066 125 D CA -0.143 53.889 54.000 0.055 0.000 0.861 125 D CB -0.621 40.197 40.800 0.030 0.000 0.912 125 D HN 0.557 nan 8.370 nan 0.000 0.521 126 L N -1.326 119.975 121.223 0.131 0.000 4.001 126 L HA -0.215 4.121 4.340 -0.007 0.000 0.413 126 L C 1.250 178.149 176.870 0.049 0.000 1.185 126 L CA 0.210 55.090 54.840 0.065 0.000 0.963 126 L CB -2.353 39.710 42.059 0.007 0.000 1.976 126 L HN 0.388 nan 8.230 nan 0.000 0.939 127 G N -0.426 108.476 108.800 0.170 0.000 2.147 127 G HA2 -0.312 3.643 3.960 -0.007 0.000 0.244 127 G HA3 -0.312 3.643 3.960 -0.007 0.000 0.244 127 G C 0.488 175.412 174.900 0.040 0.000 1.005 127 G CA 0.631 45.799 45.100 0.114 0.000 0.713 127 G HN 0.545 nan 8.290 nan 0.000 0.515 128 K N -0.279 120.141 120.400 0.034 0.000 2.564 128 K HA 0.343 4.659 4.320 -0.007 0.000 0.205 128 K C 2.003 178.611 176.600 0.012 0.000 1.053 128 K CA 0.248 56.544 56.287 0.015 0.000 1.072 128 K CB 0.681 33.186 32.500 0.008 0.000 0.822 128 K HN 0.244 nan 8.250 nan 0.000 0.497 129 G N 0.265 109.074 108.800 0.015 0.000 2.511 129 G HA2 0.022 3.978 3.960 -0.007 0.000 0.217 129 G HA3 0.022 3.978 3.960 -0.007 0.000 0.217 129 G C 1.085 175.987 174.900 0.003 0.000 1.133 129 G CA 0.717 45.821 45.100 0.007 0.000 0.792 129 G HN 0.427 nan 8.290 nan 0.000 0.539 130 G N 0.126 108.928 108.800 0.003 0.000 2.268 130 G HA2 -0.322 3.633 3.960 -0.007 0.000 0.240 130 G HA3 -0.322 3.633 3.960 -0.007 0.000 0.240 130 G C 0.497 175.397 174.900 -0.001 0.000 1.010 130 G CA 0.613 45.713 45.100 0.000 0.000 0.618 130 G HN 0.992 nan 8.290 nan 0.000 0.516 131 N N 0.206 118.905 118.700 -0.003 0.000 2.476 131 N HA 0.530 5.266 4.740 -0.007 0.000 0.287 131 N C 0.905 176.411 175.510 -0.007 0.000 1.262 131 N CA 0.150 53.197 53.050 -0.005 0.000 0.980 131 N CB 0.469 38.953 38.487 -0.006 0.000 1.163 131 N HN 0.232 nan 8.380 nan 0.000 0.592 132 E N -1.032 119.163 120.200 -0.009 0.000 2.107 132 E HA -0.194 4.152 4.350 -0.007 0.000 0.191 132 E C 1.051 177.640 176.600 -0.019 0.000 0.982 132 E CA 0.636 57.029 56.400 -0.010 0.000 0.809 132 E CB 0.056 29.751 29.700 -0.009 0.000 0.756 132 E HN 0.661 nan 8.360 nan 0.000 0.459 133 E N 0.262 120.446 120.200 -0.025 0.000 2.110 133 E HA -0.155 4.190 4.350 -0.007 0.000 0.193 133 E C 1.888 178.447 176.600 -0.068 0.000 0.988 133 E CA 1.162 57.535 56.400 -0.045 0.000 0.804 133 E CB -0.356 29.320 29.700 -0.039 0.000 0.745 133 E HN 0.134 nan 8.360 nan 0.000 0.458 134 S N -0.837 114.838 115.700 -0.042 0.000 2.380 134 S HA -0.207 4.259 4.470 -0.007 0.000 0.229 134 S C 1.867 176.467 174.600 -0.000 0.000 1.043 134 S CA 2.233 60.417 58.200 -0.028 0.000 1.038 134 S CB -0.688 62.514 63.200 0.003 0.000 0.872 134 S HN 0.563 nan 8.310 nan 0.000 0.456 135 T N -2.065 112.493 114.554 0.006 0.000 3.129 135 T HA 0.322 4.667 4.350 -0.007 0.000 0.251 135 T C 1.335 176.055 174.700 0.034 0.000 1.117 135 T CA 0.057 62.179 62.100 0.035 0.000 1.034 135 T CB 0.082 68.957 68.868 0.012 0.000 0.968 135 T HN 0.383 nan 8.240 nan 0.000 0.526 136 K N 0.956 121.333 120.400 -0.038 0.000 2.240 136 K HA 0.112 4.427 4.320 -0.007 0.000 0.202 136 K C 2.211 178.652 176.600 -0.265 0.000 1.053 136 K CA 1.232 57.478 56.287 -0.068 0.000 0.973 136 K CB 0.477 32.927 32.500 -0.083 0.000 0.924 136 K HN 0.456 nan 8.250 nan 0.000 0.477 137 T N -4.656 109.634 114.554 -0.441 0.000 2.993 137 T HA 0.213 4.559 4.350 -0.007 0.000 0.260 137 T C 1.205 175.442 174.700 -0.771 0.000 0.939 137 T CA 0.501 62.239 62.100 -0.604 0.000 0.886 137 T CB 1.141 69.857 68.868 -0.255 0.000 1.209 137 T HN 0.272 nan 8.240 nan 0.000 0.518 138 G N 2.629 111.049 108.800 -0.633 0.000 2.143 138 G HA2 -0.291 3.665 3.960 -0.007 0.000 0.249 138 G HA3 -0.291 3.665 3.960 -0.007 0.000 0.249 138 G C 0.309 175.137 174.900 -0.119 0.000 0.981 138 G CA 0.046 44.973 45.100 -0.288 0.000 0.665 138 G HN 0.696 nan 8.290 nan 0.000 0.528 139 N N -1.941 116.684 118.700 -0.125 0.000 2.740 139 N HA -0.241 4.494 4.740 -0.007 0.000 0.248 139 N C 1.191 176.680 175.510 -0.035 0.000 1.062 139 N CA 1.434 54.450 53.050 -0.057 0.000 0.704 139 N CB -1.346 37.123 38.487 -0.031 0.000 0.968 139 N HN 1.625 nan 8.380 nan 0.000 0.547 140 A N -0.293 122.484 122.820 -0.071 0.000 2.302 140 A HA 0.494 4.809 4.320 -0.007 0.000 0.219 140 A C 1.552 179.203 177.584 0.111 0.000 1.243 140 A CA 1.215 53.230 52.037 -0.035 0.000 0.856 140 A CB -0.200 18.687 19.000 -0.190 0.000 0.893 140 A HN 1.120 nan 8.150 nan 0.000 0.491 141 G N 0.044 108.910 108.800 0.111 0.000 2.569 141 G HA2 -0.149 3.806 3.960 -0.007 0.000 0.259 141 G HA3 -0.149 3.806 3.960 -0.007 0.000 0.259 141 G C 0.446 175.501 174.900 0.258 0.000 1.263 141 G CA 0.260 45.450 45.100 0.149 0.000 0.928 141 G HN 1.772 nan 8.290 nan 0.000 0.572 142 S N -0.265 115.535 115.700 0.166 0.000 2.600 142 S HA 0.561 5.027 4.470 -0.007 0.000 0.265 142 S C 0.494 175.089 174.600 -0.009 0.000 1.325 142 S CA 0.290 58.550 58.200 0.100 0.000 1.002 142 S CB 0.969 64.199 63.200 0.050 0.000 0.921 142 S HN 0.814 nan 8.310 nan 0.000 0.554 143 R N 1.150 121.558 120.500 -0.153 0.000 2.221 143 R HA 0.371 4.706 4.340 -0.007 0.000 0.327 143 R C 0.427 176.634 176.300 -0.155 0.000 1.033 143 R CA -0.334 55.559 56.100 -0.345 0.000 0.887 143 R CB 0.495 30.632 30.300 -0.271 0.000 1.057 143 R HN 0.651 nan 8.270 nan 0.000 0.455 144 L N 1.346 122.490 121.223 -0.131 0.000 2.357 144 L HA 0.334 4.670 4.340 -0.007 0.000 0.211 144 L C 0.639 177.479 176.870 -0.051 0.000 1.075 144 L CA 0.257 55.063 54.840 -0.057 0.000 0.830 144 L CB 0.290 42.332 42.059 -0.029 0.000 0.996 144 L HN 0.636 nan 8.230 nan 0.000 0.467 145 A N -0.523 122.264 122.820 -0.055 0.000 2.589 145 A HA 0.607 4.922 4.320 -0.007 0.000 0.296 145 A C -1.090 176.478 177.584 -0.027 0.000 1.062 145 A CA -0.652 51.367 52.037 -0.031 0.000 0.686 145 A CB 1.205 20.196 19.000 -0.015 0.000 1.282 145 A HN 0.243 nan 8.150 nan 0.000 0.404 146 c N -0.491 118.097 118.600 -0.020 0.000 3.291 146 c HA 1.077 5.642 4.570 -0.007 0.000 0.316 146 c C 0.170 174.255 174.090 -0.009 0.000 1.391 146 c CA -0.057 56.261 56.329 -0.018 0.000 1.394 146 c CB 1.247 43.737 42.510 -0.032 0.000 1.744 146 c HN 2.390 nan 8.230 nan 0.000 0.461 147 G N -0.151 108.642 108.800 -0.011 0.000 2.646 147 G HA2 0.613 4.568 3.960 -0.007 0.000 0.291 147 G HA3 0.613 4.568 3.960 -0.007 0.000 0.291 147 G C -1.610 173.275 174.900 -0.025 0.000 1.445 147 G CA -0.518 44.576 45.100 -0.011 0.000 0.814 147 G HN 1.253 nan 8.290 nan 0.000 0.495 148 V N 1.202 121.099 119.914 -0.029 0.000 2.530 148 V HA 0.277 4.393 4.120 -0.007 0.000 0.282 148 V C 0.616 176.674 176.094 -0.060 0.000 1.048 148 V CA -0.266 62.005 62.300 -0.049 0.000 0.997 148 V CB 1.097 32.895 31.823 -0.042 0.000 0.987 148 V HN 0.521 nan 8.190 nan 0.000 0.477 149 I N 4.269 124.774 120.570 -0.107 0.000 2.416 149 I HA 0.469 4.635 4.170 -0.007 0.000 0.288 149 I C 0.952 176.989 176.117 -0.133 0.000 1.051 149 I CA 0.563 61.775 61.300 -0.147 0.000 1.375 149 I CB 0.718 38.533 38.000 -0.307 0.000 1.407 149 I HN 0.752 nan 8.210 nan 0.000 0.516 150 G N 6.364 115.109 108.800 -0.091 0.000 2.498 150 G HA2 0.674 4.629 3.960 -0.007 0.000 0.312 150 G HA3 0.674 4.629 3.960 -0.007 0.000 0.312 150 G C -0.559 174.306 174.900 -0.059 0.000 1.230 150 G CA -0.841 44.218 45.100 -0.068 0.000 0.968 150 G HN 0.475 nan 8.290 nan 0.000 0.481 151 I N 1.185 121.728 120.570 -0.046 0.000 2.556 151 I HA 0.208 4.373 4.170 -0.007 0.000 0.284 151 I C 1.300 177.413 176.117 -0.008 0.000 1.114 151 I CA 0.009 61.292 61.300 -0.029 0.000 1.418 151 I CB 1.635 39.621 38.000 -0.023 0.000 1.394 151 I HN 0.586 nan 8.210 nan 0.000 0.552 152 A N 5.127 127.951 122.820 0.008 0.000 2.192 152 A HA 0.207 4.523 4.320 -0.007 0.000 0.208 152 A C 0.513 178.116 177.584 0.032 0.000 1.220 152 A CA 0.319 52.369 52.037 0.022 0.000 0.900 152 A CB 0.444 19.462 19.000 0.031 0.000 0.937 152 A HN 0.772 nan 8.150 nan 0.000 0.487 153 Q N 0.000 119.820 119.800 0.034 0.000 2.315 153 Q HA 0.000 4.335 4.340 -0.007 0.000 0.214 153 Q CA 0.000 55.824 55.803 0.035 0.000 1.022 153 Q CB 0.000 28.768 28.738 0.050 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481