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 1uxl_1_G DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CITGRTLVVH 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 0.000 177.624 177.584 0.066 0.000 1.274 1 A CA 0.000 52.073 52.037 0.060 0.000 0.836 1 A CB 0.000 19.044 19.000 0.073 0.000 0.831 2 T N 2.784 117.380 114.554 0.070 0.000 2.856 2 T HA 0.524 4.874 4.350 0.000 0.000 0.292 2 T C -0.041 174.717 174.700 0.096 0.000 0.980 2 T CA 0.089 62.229 62.100 0.067 0.000 1.091 2 T CB 0.560 69.460 68.868 0.053 0.000 0.936 2 T HN 0.557 nan 8.240 nan 0.000 0.503 3 K N 1.114 121.567 120.400 0.088 0.000 2.385 3 K HA 0.816 5.136 4.320 0.000 0.000 0.248 3 K C -0.849 175.803 176.600 0.086 0.000 0.955 3 K CA -0.881 55.477 56.287 0.118 0.000 0.816 3 K CB 2.397 34.967 32.500 0.117 0.000 1.250 3 K HN 0.659 nan 8.250 nan 0.000 0.434 4 A N 1.013 123.909 122.820 0.127 0.000 2.569 4 A HA 0.847 5.167 4.320 0.000 0.000 0.290 4 A C -1.688 176.011 177.584 0.192 0.000 1.136 4 A CA -0.716 51.372 52.037 0.085 0.000 0.710 4 A CB 2.015 20.966 19.000 -0.080 0.000 1.303 4 A HN 0.401 nan 8.150 nan 0.000 0.413 5 V N -1.010 118.989 119.914 0.141 0.000 3.178 5 V HA 0.691 4.811 4.120 0.000 0.000 0.302 5 V C -1.548 174.618 176.094 0.121 0.000 1.262 5 V CA -0.204 62.170 62.300 0.123 0.000 1.030 5 V CB 1.873 33.702 31.823 0.010 0.000 1.074 5 V HN 1.801 nan 8.190 nan 0.000 0.438 6 C N 4.908 124.274 119.300 0.110 0.000 2.642 6 C HA 0.764 5.224 4.460 0.000 0.000 0.344 6 C C -1.022 173.985 174.990 0.027 0.000 1.110 6 C CA -0.318 58.751 59.018 0.086 0.000 1.298 6 C CB 0.859 28.708 27.740 0.182 0.000 1.827 6 C HN 0.820 nan 8.230 nan 0.000 0.467 7 V N 7.387 127.306 119.914 0.008 0.000 2.350 7 V HA 0.392 4.512 4.120 0.000 0.000 0.276 7 V C -0.141 175.950 176.094 -0.005 0.000 1.028 7 V CA -0.408 61.888 62.300 -0.006 0.000 0.860 7 V CB 1.250 33.066 31.823 -0.012 0.000 0.990 7 V HN 0.686 nan 8.190 nan 0.000 0.453 8 L N 5.917 127.138 121.223 -0.004 0.000 2.276 8 L HA 0.599 4.939 4.340 0.000 0.000 0.286 8 L C 0.080 176.939 176.870 -0.018 0.000 1.061 8 L CA -0.002 54.834 54.840 -0.007 0.000 0.807 8 L CB 1.010 43.074 42.059 0.008 0.000 1.177 8 L HN 0.647 nan 8.230 nan 0.000 0.429 9 K N 1.500 121.886 120.400 -0.025 0.000 2.482 9 K HA 0.812 5.132 4.320 0.000 0.000 0.257 9 K C -0.302 176.278 176.600 -0.032 0.000 0.969 9 K CA -0.732 55.539 56.287 -0.026 0.000 0.842 9 K CB 3.029 35.515 32.500 -0.022 0.000 1.359 9 K HN 0.762 nan 8.250 nan 0.000 0.441 10 G N -0.157 108.625 108.800 -0.030 0.000 2.749 10 G HA2 0.169 4.129 3.960 0.000 0.000 0.300 10 G HA3 0.169 4.129 3.960 0.000 0.000 0.300 10 G C -0.669 174.216 174.900 -0.024 0.000 1.352 10 G CA -0.410 44.670 45.100 -0.032 0.000 0.789 10 G HN 0.497 nan 8.290 nan 0.000 0.509 11 D N -0.458 119.929 120.400 -0.021 0.000 2.333 11 D HA 0.141 4.781 4.640 0.000 0.000 0.208 11 D C 1.536 177.829 176.300 -0.012 0.000 0.984 11 D CA 1.003 54.994 54.000 -0.014 0.000 0.873 11 D CB 0.613 41.407 40.800 -0.011 0.000 0.935 11 D HN 0.418 nan 8.370 nan 0.000 0.521 12 G N 0.996 109.788 108.800 -0.014 0.000 2.782 12 G HA2 0.288 4.248 3.960 0.000 0.000 0.201 12 G HA3 0.288 4.248 3.960 0.000 0.000 0.201 12 G C -1.666 173.224 174.900 -0.016 0.000 1.374 12 G CA -0.464 44.629 45.100 -0.012 0.000 1.039 12 G HN -0.084 nan 8.290 nan 0.000 0.576 13 P HA 0.156 nan 4.420 nan 0.000 0.249 13 P C 0.053 177.334 177.300 -0.031 0.000 1.229 13 P CA -0.012 63.075 63.100 -0.021 0.000 0.788 13 P CB 0.285 31.974 31.700 -0.018 0.000 1.072 14 V N 2.831 122.722 119.914 -0.038 0.000 2.455 14 V HA 0.166 4.286 4.120 0.000 0.000 0.273 14 V C 0.467 176.536 176.094 -0.042 0.000 1.045 14 V CA 0.224 62.493 62.300 -0.052 0.000 0.976 14 V CB 0.189 31.971 31.823 -0.068 0.000 0.993 14 V HN 0.294 nan 8.190 nan 0.000 0.475 15 Q N 3.975 123.751 119.800 -0.041 0.000 2.426 15 Q HA 0.836 5.176 4.340 0.000 0.000 0.278 15 Q C -0.528 175.453 176.000 -0.031 0.000 1.007 15 Q CA -0.820 54.965 55.803 -0.031 0.000 0.850 15 Q CB 2.711 31.434 28.738 -0.026 0.000 1.427 15 Q HN 0.794 nan 8.270 nan 0.000 0.391 16 G N 0.738 109.523 108.800 -0.025 0.000 2.430 16 G HA2 0.547 4.507 3.960 0.000 0.000 0.300 16 G HA3 0.547 4.507 3.960 0.000 0.000 0.300 16 G C -1.850 173.033 174.900 -0.029 0.000 1.330 16 G CA -0.833 44.249 45.100 -0.029 0.000 0.813 16 G HN 0.562 nan 8.290 nan 0.000 0.487 17 I N 0.681 121.222 120.570 -0.049 0.000 2.499 17 I HA 0.453 4.623 4.170 0.000 0.000 0.288 17 I C -0.961 175.078 176.117 -0.130 0.000 1.048 17 I CA -0.815 60.442 61.300 -0.072 0.000 1.062 17 I CB 2.089 40.043 38.000 -0.076 0.000 1.238 17 I HN 0.172 nan 8.210 nan 0.000 0.426 18 I N 4.988 125.470 120.570 -0.147 0.000 2.465 18 I HA 0.373 4.543 4.170 0.000 0.000 0.291 18 I C -0.506 175.331 176.117 -0.466 0.000 1.014 18 I CA -0.700 60.421 61.300 -0.299 0.000 1.093 18 I CB 1.715 39.617 38.000 -0.164 0.000 1.267 18 I HN 0.583 nan 8.210 nan 0.000 0.431 19 N N 5.406 123.590 118.700 -0.861 0.000 2.417 19 N HA 0.694 5.434 4.740 0.000 0.000 0.300 19 N C -1.357 173.520 175.510 -1.056 0.000 1.102 19 N CA -0.336 52.121 53.050 -0.989 0.000 0.886 19 N CB 1.640 39.066 38.487 -1.770 0.000 1.203 19 N HN 0.239 nan 8.380 nan 0.000 0.496 20 F N 0.077 119.825 119.950 -0.338 0.000 2.556 20 F HA 0.444 4.971 4.527 -0.000 0.000 0.314 20 F C -0.017 175.852 175.800 0.115 0.000 1.106 20 F CA -0.731 57.251 58.000 -0.030 0.000 0.911 20 F CB 2.049 41.047 39.000 -0.002 0.000 1.190 20 F HN 0.342 nan 8.300 nan 0.000 0.448 21 E N 2.301 122.776 120.200 0.459 0.000 2.290 21 E HA 0.304 4.654 4.350 0.000 0.000 0.274 21 E C -1.818 174.937 176.600 0.259 0.000 0.889 21 E CA -0.687 55.932 56.400 0.364 0.000 0.760 21 E CB 2.073 32.039 29.700 0.443 0.000 1.206 21 E HN 0.738 nan 8.360 nan 0.000 0.419 22 Q N 4.710 124.619 119.800 0.181 0.000 2.397 22 Q HA 0.241 4.581 4.340 0.000 0.000 0.260 22 Q C 0.172 176.229 176.000 0.095 0.000 1.002 22 Q CA -0.564 55.319 55.803 0.132 0.000 0.716 22 Q CB 0.976 29.784 28.738 0.116 0.000 1.258 22 Q HN 0.482 nan 8.270 nan 0.000 0.477 23 K N 1.653 122.101 120.400 0.080 0.000 2.097 23 K HA -0.039 4.281 4.320 0.000 0.000 0.206 23 K C -0.234 176.393 176.600 0.046 0.000 1.049 23 K CA 1.226 57.547 56.287 0.057 0.000 0.933 23 K CB 0.347 32.871 32.500 0.041 0.000 0.717 23 K HN 0.599 nan 8.250 nan 0.000 0.442 24 E N 0.719 120.946 120.200 0.045 0.000 2.266 24 E HA 0.142 4.492 4.350 0.000 0.000 0.268 24 E C -0.873 175.748 176.600 0.036 0.000 0.879 24 E CA -0.501 55.919 56.400 0.035 0.000 0.762 24 E CB 2.071 31.788 29.700 0.027 0.000 1.199 24 E HN 0.036 nan 8.360 nan 0.000 0.422 25 S N 1.806 117.523 115.700 0.028 0.000 2.568 25 S HA 0.013 4.483 4.470 0.000 0.000 0.282 25 S C 0.478 175.091 174.600 0.021 0.000 1.338 25 S CA 0.428 58.644 58.200 0.025 0.000 1.045 25 S CB 0.069 63.279 63.200 0.017 0.000 0.873 25 S HN 0.841 nan 8.310 nan 0.000 0.516 26 N N -0.242 118.470 118.700 0.021 0.000 2.857 26 N HA -0.170 4.570 4.740 0.000 0.000 0.242 26 N C 0.493 176.020 175.510 0.029 0.000 0.983 26 N CA 1.016 54.074 53.050 0.014 0.000 0.934 26 N CB -1.738 36.747 38.487 -0.004 0.000 1.115 26 N HN 0.910 nan 8.380 nan 0.000 0.593 27 G N 0.447 109.271 108.800 0.039 0.000 2.557 27 G HA2 0.562 4.522 3.960 0.000 0.000 0.292 27 G HA3 0.562 4.522 3.960 0.000 0.000 0.292 27 G C -2.499 172.439 174.900 0.064 0.000 1.237 27 G CA -0.901 44.226 45.100 0.045 0.000 0.978 27 G HN -0.097 nan 8.290 nan 0.000 0.498 28 P HA 0.252 nan 4.420 nan 0.000 0.271 28 P C -0.505 176.862 177.300 0.111 0.000 1.218 28 P CA -0.340 62.811 63.100 0.085 0.000 0.780 28 P CB 1.084 32.826 31.700 0.070 0.000 0.901 29 V N 3.613 123.614 119.914 0.146 0.000 2.398 29 V HA 0.238 4.358 4.120 0.000 0.000 0.286 29 V C 0.526 176.751 176.094 0.218 0.000 1.026 29 V CA -0.531 61.890 62.300 0.202 0.000 0.868 29 V CB 0.963 32.935 31.823 0.248 0.000 0.982 29 V HN 0.415 nan 8.190 nan 0.000 0.443 30 K N 3.430 123.977 120.400 0.244 0.000 2.205 30 K HA 0.660 4.980 4.320 0.000 0.000 0.279 30 K C -1.069 175.762 176.600 0.385 0.000 1.027 30 K CA -0.478 55.967 56.287 0.263 0.000 0.932 30 K CB 1.893 34.502 32.500 0.181 0.000 1.032 30 K HN 0.447 nan 8.250 nan 0.000 0.466 31 V N 3.764 123.859 119.914 0.301 0.000 2.443 31 V HA 0.489 4.609 4.120 0.000 0.000 0.293 31 V C -1.114 175.099 176.094 0.198 0.000 1.021 31 V CA -0.854 61.480 62.300 0.058 0.000 0.848 31 V CB 0.569 32.397 31.823 0.008 0.000 0.998 31 V HN 0.957 nan 8.190 nan 0.000 0.424 32 W N 3.533 124.714 121.300 -0.199 0.000 3.137 32 W HA 0.940 5.600 4.660 -0.000 0.000 0.324 32 W C -0.182 176.259 176.519 -0.129 0.000 1.253 32 W CA -0.155 57.111 57.345 -0.133 0.000 1.183 32 W CB 1.346 30.755 29.460 -0.085 0.000 1.424 32 W HN 1.010 nan 8.180 nan 0.000 0.566 33 G N 0.383 109.155 108.800 -0.047 0.000 2.345 33 G HA2 0.430 4.390 3.960 0.000 0.000 0.285 33 G HA3 0.430 4.390 3.960 0.000 0.000 0.285 33 G C -1.779 173.088 174.900 -0.055 0.000 1.297 33 G CA -0.322 44.696 45.100 -0.136 0.000 0.875 33 G HN 1.029 nan 8.290 nan 0.000 0.506 34 S N -0.911 114.751 115.700 -0.064 0.000 2.538 34 S HA 0.801 5.271 4.470 0.000 0.000 0.288 34 S C -0.850 173.714 174.600 -0.059 0.000 1.108 34 S CA -0.666 57.504 58.200 -0.050 0.000 0.971 34 S CB 0.908 64.093 63.200 -0.025 0.000 1.041 34 S HN 0.673 nan 8.310 nan 0.000 0.483 35 I N 4.548 125.076 120.570 -0.070 0.000 2.466 35 I HA 0.454 4.624 4.170 0.000 0.000 0.289 35 I C -0.218 175.857 176.117 -0.069 0.000 1.026 35 I CA -0.796 60.464 61.300 -0.067 0.000 1.078 35 I CB 2.119 40.072 38.000 -0.079 0.000 1.249 35 I HN 0.624 nan 8.210 nan 0.000 0.429 36 K N 3.388 123.753 120.400 -0.058 0.000 2.211 36 K HA 0.829 5.149 4.320 0.000 0.000 0.237 36 K C 0.666 177.228 176.600 -0.063 0.000 1.002 36 K CA -0.297 55.958 56.287 -0.054 0.000 0.885 36 K CB 1.689 34.168 32.500 -0.036 0.000 1.136 36 K HN 0.736 nan 8.250 nan 0.000 0.448 37 G N 0.162 108.929 108.800 -0.055 0.000 2.143 37 G HA2 -0.219 3.741 3.960 0.000 0.000 0.249 37 G HA3 -0.219 3.741 3.960 0.000 0.000 0.249 37 G C -0.338 174.517 174.900 -0.076 0.000 0.981 37 G CA 0.246 45.315 45.100 -0.052 0.000 0.665 37 G HN 0.369 nan 8.290 nan 0.000 0.528 38 L N 1.494 122.648 121.223 -0.115 0.000 2.343 38 L HA 0.579 4.919 4.340 0.000 0.000 0.275 38 L C 1.428 178.276 176.870 -0.036 0.000 1.056 38 L CA -0.445 54.271 54.840 -0.206 0.000 0.804 38 L CB 1.444 43.245 42.059 -0.431 0.000 1.203 38 L HN 0.332 nan 8.230 nan 0.000 0.440 39 T N -1.290 113.323 114.554 0.099 0.000 2.930 39 T HA 0.049 4.399 4.350 0.000 0.000 0.306 39 T C 0.097 174.943 174.700 0.243 0.000 1.045 39 T CA -0.680 61.527 62.100 0.178 0.000 1.134 39 T CB 0.764 69.745 68.868 0.188 0.000 0.961 39 T HN 0.641 nan 8.240 nan 0.000 0.545 40 E N 1.302 121.573 120.200 0.119 0.000 2.465 40 E HA 0.378 4.728 4.350 0.000 0.000 0.260 40 E C 0.830 177.479 176.600 0.082 0.000 0.980 40 E CA 0.819 57.273 56.400 0.089 0.000 0.927 40 E CB -0.569 29.157 29.700 0.044 0.000 0.934 40 E HN 1.114 nan 8.360 nan 0.000 0.459 41 G N 2.727 111.571 108.800 0.075 0.000 2.306 41 G HA2 -0.142 3.818 3.960 0.000 0.000 0.262 41 G HA3 -0.142 3.818 3.960 0.000 0.000 0.262 41 G C -1.005 173.886 174.900 -0.015 0.000 1.263 41 G CA -0.578 44.526 45.100 0.007 0.000 1.088 41 G HN 0.549 nan 8.290 nan 0.000 0.489 42 L N 1.408 122.556 121.223 -0.125 0.000 2.350 42 L HA 0.578 4.918 4.340 0.000 0.000 0.275 42 L C 0.085 176.737 176.870 -0.362 0.000 1.099 42 L CA -0.655 54.112 54.840 -0.122 0.000 0.808 42 L CB 1.081 43.097 42.059 -0.072 0.000 1.149 42 L HN 0.549 nan 8.230 nan 0.000 0.442 43 H N 1.667 120.755 119.070 0.031 0.000 2.782 43 H HA 0.221 4.777 4.556 0.000 0.000 0.347 43 H C -0.018 175.363 175.328 0.089 0.000 1.038 43 H CA -0.679 55.410 56.048 0.068 0.000 1.255 43 H CB 1.979 31.775 29.762 0.058 0.000 1.623 43 H HN 0.762 nan 8.280 nan 0.000 0.525 44 G N 1.580 110.500 108.800 0.199 0.000 2.484 44 G HA2 0.174 4.134 3.960 0.000 0.000 0.235 44 G HA3 0.174 4.134 3.960 0.000 0.000 0.235 44 G C -0.949 173.976 174.900 0.042 0.000 1.282 44 G CA 0.182 45.322 45.100 0.067 0.000 0.857 44 G HN 0.398 nan 8.290 nan 0.000 0.571 45 F N 2.238 121.889 119.950 -0.499 0.000 2.831 45 F HA 0.472 4.999 4.527 -0.000 0.000 0.346 45 F C -0.507 175.100 175.800 -0.321 0.000 1.224 45 F CA -0.889 56.952 58.000 -0.265 0.000 1.048 45 F CB 1.082 40.041 39.000 -0.068 0.000 1.339 45 F HN 0.643 nan 8.300 nan 0.000 0.514 46 H N 2.661 121.699 119.070 -0.054 0.000 2.980 46 H HA 0.668 5.224 4.556 0.000 0.000 0.367 46 H C -1.273 173.999 175.328 -0.094 0.000 1.206 46 H CA -1.421 54.549 56.048 -0.129 0.000 1.126 46 H CB 2.152 31.727 29.762 -0.312 0.000 1.838 46 H HN 0.208 nan 8.280 nan 0.000 0.552 47 V N 2.803 122.748 119.914 0.051 0.000 2.406 47 V HA 0.100 4.220 4.120 0.000 0.000 0.272 47 V C 0.176 176.321 176.094 0.085 0.000 1.043 47 V CA -0.350 61.986 62.300 0.059 0.000 0.915 47 V CB 0.145 31.988 31.823 0.034 0.000 0.988 47 V HN 0.707 nan 8.190 nan 0.000 0.466 48 H N 2.811 121.878 119.070 -0.005 0.000 2.488 48 H HA 0.214 4.770 4.556 0.000 0.000 0.347 48 H C 0.877 176.135 175.328 -0.118 0.000 1.174 48 H CA -0.388 55.667 56.048 0.012 0.000 1.307 48 H CB 2.176 31.974 29.762 0.060 0.000 1.517 48 H HN 0.745 nan 8.280 nan 0.000 0.554 49 E N 1.924 122.041 120.200 -0.139 0.000 2.058 49 E HA -0.127 4.223 4.350 0.000 0.000 0.194 49 E C -0.438 175.811 176.600 -0.585 0.000 0.997 49 E CA 1.136 57.249 56.400 -0.478 0.000 0.801 49 E CB 0.243 29.415 29.700 -0.879 0.000 0.746 49 E HN 0.247 nan 8.360 nan 0.000 0.450 50 F N -0.699 119.258 119.950 0.011 0.000 2.443 50 F HA 0.408 4.935 4.527 -0.000 0.000 0.335 50 F C 0.992 176.768 175.800 -0.040 0.000 1.104 50 F CA -0.795 57.190 58.000 -0.025 0.000 1.013 50 F CB 1.736 40.735 39.000 -0.001 0.000 1.136 50 F HN -0.135 nan 8.300 nan 0.000 0.470 51 G N 1.231 110.104 108.800 0.123 0.000 3.574 51 G HA2 0.070 4.030 3.960 0.000 0.000 0.262 51 G HA3 0.070 4.030 3.960 0.000 0.000 0.262 51 G C -0.688 174.241 174.900 0.047 0.000 1.231 51 G CA -0.105 45.018 45.100 0.037 0.000 1.608 51 G HN 0.498 nan 8.290 nan 0.000 0.628 52 D N 0.311 120.759 120.400 0.081 0.000 2.453 52 D HA 0.126 4.766 4.640 0.000 0.000 0.238 52 D C 0.118 176.433 176.300 0.024 0.000 1.088 52 D CA -0.699 53.325 54.000 0.040 0.000 0.854 52 D CB 1.104 41.923 40.800 0.032 0.000 1.076 52 D HN 0.086 nan 8.370 nan 0.000 0.533 53 N N 1.994 120.695 118.700 0.002 0.000 2.273 53 N HA -0.028 4.712 4.740 0.000 0.000 0.231 53 N C 1.238 176.742 175.510 -0.011 0.000 1.134 53 N CA 0.227 53.273 53.050 -0.007 0.000 0.856 53 N CB 0.322 38.801 38.487 -0.014 0.000 1.068 53 N HN 0.355 nan 8.380 nan 0.000 0.510 54 T N -3.562 110.985 114.554 -0.012 0.000 2.915 54 T HA 0.006 4.356 4.350 0.000 0.000 0.269 54 T C 1.081 175.773 174.700 -0.014 0.000 1.071 54 T CA 0.930 63.021 62.100 -0.016 0.000 1.132 54 T CB -0.088 68.766 68.868 -0.023 0.000 0.878 54 T HN 0.153 nan 8.240 nan 0.000 0.479 55 A N 0.585 123.398 122.820 -0.010 0.000 2.985 55 A HA 0.748 5.068 4.320 0.000 0.000 0.303 55 A C 1.218 178.797 177.584 -0.008 0.000 1.048 55 A CA -0.036 51.996 52.037 -0.008 0.000 1.016 55 A CB -0.802 18.195 19.000 -0.005 0.000 1.118 55 A HN 1.089 nan 8.150 nan 0.000 0.529 56 G N -0.507 108.286 108.800 -0.013 0.000 2.566 56 G HA2 -0.356 3.604 3.960 0.000 0.000 0.280 56 G HA3 -0.356 3.604 3.960 0.000 0.000 0.280 56 G C 1.088 175.972 174.900 -0.026 0.000 1.225 56 G CA 0.210 45.298 45.100 -0.020 0.000 0.966 56 G HN 0.885 nan 8.290 nan 0.000 0.560 57 c N 0.447 119.022 118.600 -0.042 0.000 2.481 57 c HA 0.186 4.756 4.570 0.000 0.000 0.275 57 c C 3.101 177.162 174.090 -0.048 0.000 1.419 57 c CA 1.677 57.964 56.329 -0.071 0.000 1.773 57 c CB -1.471 40.968 42.510 -0.117 0.000 1.862 57 c HN 0.818 nan 8.230 nan 0.000 0.530 58 T N 1.601 116.147 114.554 -0.014 0.000 2.833 58 T HA -0.138 4.212 4.350 0.000 0.000 0.269 58 T C 1.892 176.621 174.700 0.048 0.000 1.054 58 T CA 1.951 64.063 62.100 0.019 0.000 1.135 58 T CB -0.309 68.570 68.868 0.019 0.000 0.869 58 T HN 0.768 nan 8.240 nan 0.000 0.466 59 S N 1.297 117.020 115.700 0.038 0.000 2.607 59 S HA 0.284 4.754 4.470 0.000 0.000 0.224 59 S C 2.114 176.794 174.600 0.133 0.000 0.969 59 S CA 0.391 58.626 58.200 0.058 0.000 0.927 59 S CB -0.299 62.911 63.200 0.017 0.000 0.772 59 S HN 0.475 nan 8.310 nan 0.000 0.533 60 A N 1.457 124.352 122.820 0.126 0.000 2.168 60 A HA 0.493 4.813 4.320 0.000 0.000 0.215 60 A C 1.600 179.380 177.584 0.327 0.000 1.152 60 A CA 0.648 52.799 52.037 0.189 0.000 0.716 60 A CB -1.319 17.707 19.000 0.043 0.000 0.794 60 A HN 1.380 nan 8.150 nan 0.000 0.465 61 G N -0.693 108.311 108.800 0.340 0.000 2.645 61 G HA2 -0.182 3.778 3.960 0.000 0.000 0.239 61 G HA3 -0.182 3.778 3.960 0.000 0.000 0.239 61 G C -2.395 172.684 174.900 0.298 0.000 1.331 61 G CA -0.156 45.155 45.100 0.351 0.000 0.890 61 G HN 0.510 nan 8.290 nan 0.000 0.572 62 P HA 0.286 nan 4.420 nan 0.000 0.293 62 P C -0.100 177.112 177.300 -0.146 0.000 1.304 62 P CA -0.509 62.587 63.100 -0.006 0.000 0.767 62 P CB 0.335 31.963 31.700 -0.120 0.000 1.247 63 H N -1.069 117.694 119.070 -0.511 0.000 2.972 63 H HA -0.005 4.551 4.556 0.000 0.000 0.343 63 H C 0.101 175.221 175.328 -0.346 0.000 1.054 63 H CA -0.607 55.109 56.048 -0.553 0.000 1.412 63 H CB -0.083 29.396 29.762 -0.471 0.000 1.385 63 H HN 0.276 nan 8.280 nan 0.000 0.600 64 F N 3.582 123.389 119.950 -0.239 0.000 2.571 64 F HA -0.041 4.486 4.527 0.000 0.000 0.390 64 F C 0.233 175.908 175.800 -0.207 0.000 1.043 64 F CA -0.328 57.535 58.000 -0.227 0.000 1.164 64 F CB -0.145 38.751 39.000 -0.173 0.000 1.049 64 F HN 0.504 nan 8.300 nan 0.000 0.552 65 N N 7.800 126.211 118.700 -0.482 0.000 2.666 65 N HA 0.284 5.024 4.740 0.000 0.000 0.253 65 N C -2.190 173.087 175.510 -0.388 0.000 1.621 65 N CA -1.265 51.513 53.050 -0.454 0.000 0.785 65 N CB 0.529 38.770 38.487 -0.410 0.000 1.332 65 N HN 0.246 nan 8.380 nan 0.000 0.514 66 P HA -0.037 nan 4.420 nan 0.000 0.225 66 P C 0.739 177.939 177.300 -0.167 0.000 1.148 66 P CA 0.737 63.661 63.100 -0.293 0.000 0.779 66 P CB 0.568 32.074 31.700 -0.324 0.000 0.780 67 L N -0.978 120.134 121.223 -0.185 0.000 2.628 67 L HA 0.177 4.517 4.340 0.000 0.000 0.229 67 L C 0.466 177.302 176.870 -0.057 0.000 1.137 67 L CA -0.101 54.685 54.840 -0.090 0.000 0.909 67 L CB -0.518 41.493 42.059 -0.080 0.000 1.137 67 L HN -0.190 nan 8.230 nan 0.000 0.470 68 S N 0.798 116.460 115.700 -0.063 0.000 3.559 68 S HA -0.180 4.290 4.470 0.000 0.000 0.369 68 S C 0.539 175.144 174.600 0.008 0.000 0.987 68 S CA 0.683 58.867 58.200 -0.026 0.000 1.187 68 S CB -1.197 61.990 63.200 -0.021 0.000 0.914 68 S HN 0.471 nan 8.310 nan 0.000 0.480 69 R N 0.514 121.039 120.500 0.042 0.000 2.608 69 R HA 0.491 4.831 4.340 0.000 0.000 0.255 69 R C 0.439 176.785 176.300 0.077 0.000 1.086 69 R CA -0.810 55.309 56.100 0.032 0.000 1.125 69 R CB 0.749 31.038 30.300 -0.018 0.000 1.193 69 R HN 0.211 nan 8.270 nan 0.000 0.553 70 K N 0.515 120.892 120.400 -0.039 0.000 2.107 70 K HA 0.094 4.414 4.320 0.000 0.000 0.251 70 K C -0.140 176.201 176.600 -0.431 0.000 1.012 70 K CA -0.498 55.737 56.287 -0.087 0.000 0.920 70 K CB 0.478 32.941 32.500 -0.062 0.000 1.033 70 K HN 0.438 nan 8.250 nan 0.000 0.478 71 H N -0.604 118.103 119.070 -0.606 0.000 2.815 71 H HA 0.268 4.824 4.556 -0.000 0.000 0.350 71 H C 0.012 175.130 175.328 -0.348 0.000 1.080 71 H CA 1.040 56.633 56.048 -0.759 0.000 1.433 71 H CB 0.584 30.146 29.762 -0.334 0.000 1.432 71 H HN 0.654 nan 8.280 nan 0.000 0.592 72 G N 1.744 110.000 108.800 -0.906 0.000 2.749 72 G HA2 0.502 4.462 3.960 0.000 0.000 0.300 72 G HA3 0.502 4.462 3.960 0.000 0.000 0.300 72 G C -0.456 174.147 174.900 -0.495 0.000 1.352 72 G CA -0.527 44.268 45.100 -0.509 0.000 0.789 72 G HN 0.892 nan 8.290 nan 0.000 0.509 73 G N -0.940 107.731 108.800 -0.215 0.000 2.502 73 G HA2 0.565 4.525 3.960 0.000 0.000 0.305 73 G HA3 0.565 4.525 3.960 0.000 0.000 0.305 73 G C -1.135 173.718 174.900 -0.078 0.000 1.190 73 G CA -1.020 44.017 45.100 -0.105 0.000 0.933 73 G HN 0.329 nan 8.290 nan 0.000 0.503 74 P HA -0.039 nan 4.420 nan 0.000 0.222 74 P C 1.095 178.394 177.300 -0.001 0.000 1.147 74 P CA 1.080 64.184 63.100 0.006 0.000 0.790 74 P CB 0.299 32.031 31.700 0.053 0.000 0.780 75 K N -0.820 119.577 120.400 -0.006 0.000 2.418 75 K HA 0.039 4.359 4.320 0.000 0.000 0.195 75 K C 0.429 177.018 176.600 -0.018 0.000 1.035 75 K CA 0.221 56.505 56.287 -0.004 0.000 1.003 75 K CB -0.073 32.427 32.500 -0.000 0.000 0.793 75 K HN 0.208 nan 8.250 nan 0.000 0.494 76 D N 1.045 121.422 120.400 -0.039 0.000 2.264 76 D HA -0.016 4.624 4.640 0.000 0.000 0.249 76 D C 0.726 176.998 176.300 -0.048 0.000 1.070 76 D CA 0.064 54.035 54.000 -0.049 0.000 0.912 76 D CB 1.675 42.427 40.800 -0.079 0.000 1.193 76 D HN 0.066 nan 8.370 nan 0.000 0.427 77 E N 0.920 121.097 120.200 -0.039 0.000 2.072 77 E HA -0.199 4.151 4.350 0.000 0.000 0.191 77 E C 0.086 176.654 176.600 -0.053 0.000 0.985 77 E CA 0.773 57.152 56.400 -0.034 0.000 0.801 77 E CB 0.260 29.946 29.700 -0.024 0.000 0.750 77 E HN 0.270 nan 8.360 nan 0.000 0.452 78 E N 0.906 121.066 120.200 -0.067 0.000 1.932 78 E HA 0.072 4.422 4.350 0.000 0.000 0.275 78 E C -0.955 175.555 176.600 -0.150 0.000 1.159 78 E CA -0.103 56.243 56.400 -0.091 0.000 0.905 78 E CB 0.087 29.740 29.700 -0.078 0.000 1.059 78 E HN 0.215 nan 8.360 nan 0.000 0.400 79 R N 1.954 122.354 120.500 -0.168 0.000 2.716 79 R HA 0.418 4.758 4.340 0.000 0.000 0.271 79 R C -0.903 175.282 176.300 -0.191 0.000 1.028 79 R CA -0.959 54.986 56.100 -0.258 0.000 0.883 79 R CB 0.619 30.800 30.300 -0.198 0.000 1.250 79 R HN 0.365 nan 8.270 nan 0.000 0.465 80 H N -0.133 118.856 119.070 -0.135 0.000 2.615 80 H HA 0.103 4.659 4.556 -0.000 0.000 0.363 80 H C 1.096 176.306 175.328 -0.197 0.000 1.148 80 H CA -0.621 55.337 56.048 -0.150 0.000 1.401 80 H CB 1.648 31.381 29.762 -0.048 0.000 1.461 80 H HN 0.280 nan 8.280 nan 0.000 0.588 81 V N 2.518 122.306 119.914 -0.210 0.000 2.392 81 V HA -0.227 3.893 4.120 0.000 0.000 0.249 81 V C 2.260 178.318 176.094 -0.061 0.000 1.059 81 V CA 2.360 64.487 62.300 -0.289 0.000 1.051 81 V CB -0.679 30.730 31.823 -0.690 0.000 0.658 81 V HN 1.074 nan 8.190 nan 0.000 0.455 82 G N -0.786 108.021 108.800 0.012 0.000 2.848 82 G HA2 -0.064 3.896 3.960 0.000 0.000 0.208 82 G HA3 -0.064 3.896 3.960 0.000 0.000 0.208 82 G C 0.148 175.087 174.900 0.065 0.000 1.152 82 G CA -0.094 45.060 45.100 0.090 0.000 0.789 82 G HN 0.449 nan 8.290 nan 0.000 0.531 83 D N 0.855 121.295 120.400 0.066 0.000 2.435 83 D HA 0.196 4.836 4.640 0.000 0.000 0.230 83 D C 1.138 177.514 176.300 0.127 0.000 1.215 83 D CA -0.024 54.034 54.000 0.097 0.000 0.947 83 D CB 1.155 41.911 40.800 -0.073 0.000 1.048 83 D HN 0.126 nan 8.370 nan 0.000 0.512 84 L N 1.280 122.627 121.223 0.206 0.000 2.653 84 L HA 0.226 4.566 4.340 0.000 0.000 0.231 84 L C 1.555 178.570 176.870 0.241 0.000 1.153 84 L CA -0.201 54.772 54.840 0.220 0.000 0.933 84 L CB -0.310 41.914 42.059 0.275 0.000 1.175 84 L HN 0.528 nan 8.230 nan 0.000 0.473 85 G N 0.865 109.803 108.800 0.230 0.000 2.509 85 G HA2 -0.256 3.704 3.960 0.000 0.000 0.259 85 G HA3 -0.256 3.704 3.960 0.000 0.000 0.259 85 G C -0.219 174.789 174.900 0.180 0.000 1.169 85 G CA -0.408 44.804 45.100 0.186 0.000 0.953 85 G HN 0.280 nan 8.290 nan 0.000 0.563 86 N N 0.009 118.782 118.700 0.122 0.000 2.404 86 N HA 0.654 5.394 4.740 0.000 0.000 0.297 86 N C 0.095 175.610 175.510 0.007 0.000 1.163 86 N CA 0.287 53.387 53.050 0.084 0.000 0.864 86 N CB 2.105 40.626 38.487 0.056 0.000 1.247 86 N HN 1.273 nan 8.380 nan 0.000 0.510 87 V N -1.807 118.079 119.914 -0.047 0.000 2.919 87 V HA 0.721 4.841 4.120 0.000 0.000 0.316 87 V C -0.026 176.054 176.094 -0.024 0.000 1.077 87 V CA -0.514 61.693 62.300 -0.154 0.000 0.977 87 V CB 1.694 33.255 31.823 -0.436 0.000 1.039 87 V HN 0.531 nan 8.190 nan 0.000 0.441 88 T N 2.706 117.241 114.554 -0.032 0.000 2.786 88 T HA 0.773 5.123 4.350 0.000 0.000 0.283 88 T C -0.011 174.703 174.700 0.023 0.000 0.992 88 T CA 0.090 62.204 62.100 0.023 0.000 0.954 88 T CB 1.264 70.133 68.868 0.001 0.000 0.934 88 T HN 1.329 nan 8.240 nan 0.000 0.440 89 A N 3.333 126.202 122.820 0.083 0.000 2.310 89 A HA 0.656 4.976 4.320 0.000 0.000 0.299 89 A C 0.317 177.922 177.584 0.035 0.000 1.147 89 A CA -0.844 51.217 52.037 0.041 0.000 0.818 89 A CB 0.334 19.368 19.000 0.056 0.000 1.096 89 A HN 0.867 nan 8.150 nan 0.000 0.495 90 D N 0.899 121.306 120.400 0.011 0.000 2.440 90 D HA 0.098 4.738 4.640 0.000 0.000 0.269 90 D C 1.096 177.404 176.300 0.014 0.000 1.249 90 D CA -0.115 53.891 54.000 0.010 0.000 1.055 90 D CB 0.340 41.141 40.800 0.000 0.000 1.104 90 D HN 0.546 nan 8.370 nan 0.000 0.561 91 K N -1.070 119.336 120.400 0.010 0.000 2.360 91 K HA -0.131 4.189 4.320 0.000 0.000 0.201 91 K C 0.174 176.779 176.600 0.009 0.000 1.046 91 K CA 1.181 57.475 56.287 0.011 0.000 0.945 91 K CB -0.167 32.337 32.500 0.007 0.000 0.750 91 K HN 0.224 nan 8.250 nan 0.000 0.464 92 D N 0.340 120.742 120.400 0.004 0.000 2.339 92 D HA 0.065 4.705 4.640 0.000 0.000 0.217 92 D C 0.874 177.172 176.300 -0.003 0.000 1.050 92 D CA 0.902 54.902 54.000 0.000 0.000 0.856 92 D CB 0.818 41.617 40.800 -0.003 0.000 0.922 92 D HN 0.533 nan 8.370 nan 0.000 0.518 93 G N 0.559 109.359 108.800 -0.000 0.000 2.141 93 G HA2 -0.252 3.708 3.960 0.000 0.000 0.242 93 G HA3 -0.252 3.708 3.960 0.000 0.000 0.242 93 G C 0.202 175.084 174.900 -0.031 0.000 0.982 93 G CA 0.051 45.146 45.100 -0.010 0.000 0.662 93 G HN 0.255 nan 8.290 nan 0.000 0.527 94 V N 0.810 120.710 119.914 -0.024 0.000 2.398 94 V HA 0.767 4.887 4.120 0.000 0.000 0.286 94 V C 0.624 176.694 176.094 -0.040 0.000 1.026 94 V CA -0.187 62.092 62.300 -0.035 0.000 0.868 94 V CB 1.613 33.421 31.823 -0.025 0.000 0.982 94 V HN 1.124 nan 8.190 nan 0.000 0.443 95 A N 3.487 126.269 122.820 -0.064 0.000 2.253 95 A HA 0.519 4.839 4.320 0.000 0.000 0.316 95 A C -0.216 177.319 177.584 -0.082 0.000 1.327 95 A CA -0.549 51.441 52.037 -0.079 0.000 0.917 95 A CB 0.056 18.982 19.000 -0.123 0.000 1.162 95 A HN 0.765 nan 8.150 nan 0.000 0.535 96 D N 3.091 123.456 120.400 -0.058 0.000 2.494 96 D HA 0.227 4.867 4.640 0.000 0.000 0.217 96 D C 0.069 176.337 176.300 -0.053 0.000 1.153 96 D CA 0.247 54.224 54.000 -0.038 0.000 0.954 96 D CB 1.062 41.854 40.800 -0.014 0.000 1.034 96 D HN 0.228 nan 8.370 nan 0.000 0.518 97 V N 1.701 121.561 119.914 -0.090 0.000 2.585 97 V HA 0.144 4.264 4.120 0.000 0.000 0.296 97 V C 0.785 176.870 176.094 -0.014 0.000 1.035 97 V CA 0.356 62.573 62.300 -0.139 0.000 1.084 97 V CB 1.242 32.903 31.823 -0.270 0.000 0.953 97 V HN 0.404 nan 8.190 nan 0.000 0.483 98 S N 5.847 121.538 115.700 -0.016 0.000 2.609 98 S HA 0.670 5.140 4.470 0.000 0.000 0.250 98 S C -1.053 173.569 174.600 0.038 0.000 1.112 98 S CA -0.461 57.769 58.200 0.050 0.000 1.102 98 S CB 0.247 63.463 63.200 0.027 0.000 1.124 98 S HN 0.547 nan 8.310 nan 0.000 0.460 99 I N 2.966 123.584 120.570 0.080 0.000 2.730 99 I HA 0.526 4.696 4.170 0.000 0.000 0.298 99 I C -0.490 175.696 176.117 0.116 0.000 1.089 99 I CA -0.618 60.738 61.300 0.092 0.000 1.041 99 I CB 2.359 40.438 38.000 0.132 0.000 1.235 99 I HN 0.548 nan 8.210 nan 0.000 0.423 100 E N 3.825 124.084 120.200 0.099 0.000 2.234 100 E HA 0.467 4.817 4.350 0.000 0.000 0.266 100 E C -1.927 174.738 176.600 0.108 0.000 0.877 100 E CA -0.532 55.930 56.400 0.104 0.000 0.758 100 E CB 2.255 31.996 29.700 0.069 0.000 1.170 100 E HN 0.581 nan 8.360 nan 0.000 0.415 101 D N 1.522 121.999 120.400 0.128 0.000 2.879 101 D HA 0.301 4.941 4.640 0.000 0.000 0.236 101 D C -0.695 175.674 176.300 0.116 0.000 1.171 101 D CA -0.451 53.621 54.000 0.120 0.000 0.868 101 D CB 2.034 42.921 40.800 0.146 0.000 1.598 101 D HN 0.218 nan 8.370 nan 0.000 0.497 102 S N 1.226 116.983 115.700 0.095 0.000 2.554 102 S HA 0.116 4.586 4.470 0.000 0.000 0.226 102 S C 1.149 175.815 174.600 0.110 0.000 0.980 102 S CA -0.256 57.998 58.200 0.091 0.000 0.939 102 S CB 0.598 63.838 63.200 0.067 0.000 0.832 102 S HN 0.392 nan 8.310 nan 0.000 0.486 103 V N 1.940 121.926 119.914 0.120 0.000 2.690 103 V HA 0.238 4.358 4.120 0.000 0.000 0.240 103 V C 1.025 177.239 176.094 0.201 0.000 1.078 103 V CA 0.272 62.664 62.300 0.152 0.000 1.102 103 V CB -0.267 31.597 31.823 0.068 0.000 0.800 103 V HN 0.545 nan 8.190 nan 0.000 0.479 104 I N -0.832 119.830 120.570 0.152 0.000 3.112 104 I HA 0.426 4.596 4.170 0.000 0.000 0.284 104 I C 0.183 176.411 176.117 0.185 0.000 1.227 104 I CA 0.646 62.051 61.300 0.176 0.000 1.369 104 I CB 0.564 38.663 38.000 0.164 0.000 1.376 104 I HN 0.153 nan 8.210 nan 0.000 0.608 105 S N 2.542 118.344 115.700 0.171 0.000 2.625 105 S HA 0.569 5.039 4.470 0.000 0.000 0.271 105 S C -0.129 174.509 174.600 0.063 0.000 1.161 105 S CA -0.904 57.370 58.200 0.123 0.000 0.820 105 S CB 1.591 64.864 63.200 0.120 0.000 1.137 105 S HN 0.695 nan 8.310 nan 0.000 0.470 106 L N 2.209 123.457 121.223 0.043 0.000 2.769 106 L HA 0.380 4.720 4.340 0.000 0.000 0.240 106 L C 0.308 177.182 176.870 0.006 0.000 1.163 106 L CA -0.088 54.752 54.840 0.000 0.000 0.962 106 L CB 0.165 42.230 42.059 0.011 0.000 1.258 106 L HN 0.655 nan 8.230 nan 0.000 0.513 107 S N -1.696 114.019 115.700 0.026 0.000 2.625 107 S HA 0.837 5.307 4.470 0.000 0.000 0.271 107 S C -0.015 174.604 174.600 0.031 0.000 1.161 107 S CA -0.131 58.081 58.200 0.020 0.000 0.820 107 S CB 2.194 65.403 63.200 0.016 0.000 1.137 107 S HN 0.315 nan 8.310 nan 0.000 0.470 108 G N 1.410 110.225 108.800 0.024 0.000 2.645 108 G HA2 -0.183 3.777 3.960 0.000 0.000 0.239 108 G HA3 -0.183 3.777 3.960 0.000 0.000 0.239 108 G C -0.089 174.853 174.900 0.069 0.000 1.331 108 G CA 0.500 45.614 45.100 0.023 0.000 0.890 108 G HN 0.790 nan 8.290 nan 0.000 0.572 109 D N -0.288 120.151 120.400 0.065 0.000 2.218 109 D HA -0.014 4.626 4.640 0.000 0.000 0.204 109 D C 1.768 178.291 176.300 0.372 0.000 0.976 109 D CA 1.480 55.580 54.000 0.166 0.000 0.853 109 D CB -0.217 40.657 40.800 0.123 0.000 0.939 109 D HN 0.644 nan 8.370 nan 0.000 0.481 110 H N -0.990 118.162 119.070 0.136 0.000 2.524 110 H HA 0.170 4.726 4.556 -0.000 0.000 0.280 110 H C 0.447 175.933 175.328 0.264 0.000 1.018 110 H CA -0.800 55.377 56.048 0.215 0.000 1.165 110 H CB 0.298 30.119 29.762 0.099 0.000 1.411 110 H HN 0.035 nan 8.280 nan 0.000 0.569 111 C N 2.366 121.822 119.300 0.260 0.000 2.634 111 C HA 0.014 4.474 4.460 0.000 0.000 0.418 111 C C 2.077 177.033 174.990 -0.057 0.000 1.373 111 C CA -0.200 58.866 59.018 0.080 0.000 1.756 111 C CB -1.223 26.528 27.740 0.019 0.000 2.589 111 C HN 0.675 nan 8.230 nan 0.000 0.602 112 I N 3.668 124.158 120.570 -0.134 0.000 3.968 112 I HA 0.191 4.361 4.170 0.000 0.000 0.328 112 I C 1.067 176.984 176.117 -0.333 0.000 1.290 112 I CA 0.069 61.188 61.300 -0.300 0.000 1.163 112 I CB -0.782 37.072 38.000 -0.243 0.000 1.024 112 I HN 0.714 nan 8.210 nan 0.000 0.413 113 T N -0.336 114.061 114.554 -0.262 0.000 2.930 113 T HA 0.417 4.767 4.350 0.000 0.000 0.306 113 T C 1.242 175.828 174.700 -0.190 0.000 1.045 113 T CA 0.405 62.370 62.100 -0.226 0.000 1.134 113 T CB 1.095 69.867 68.868 -0.161 0.000 0.961 113 T HN 0.810 nan 8.240 nan 0.000 0.545 114 G N 2.667 111.371 108.800 -0.159 0.000 2.179 114 G HA2 -0.228 3.732 3.960 0.000 0.000 0.260 114 G HA3 -0.228 3.732 3.960 0.000 0.000 0.260 114 G C 0.290 175.108 174.900 -0.136 0.000 0.977 114 G CA 0.315 45.342 45.100 -0.121 0.000 0.641 114 G HN 0.949 nan 8.290 nan 0.000 0.533 115 R N -0.701 119.677 120.500 -0.202 0.000 2.843 115 R HA 0.716 5.056 4.340 0.000 0.000 0.232 115 R C -0.563 175.657 176.300 -0.133 0.000 1.305 115 R CA -0.372 55.603 56.100 -0.208 0.000 1.096 115 R CB 0.724 30.787 30.300 -0.395 0.000 1.455 115 R HN 0.110 nan 8.270 nan 0.000 0.520 116 T N 1.590 116.095 114.554 -0.082 0.000 2.807 116 T HA 0.307 4.657 4.350 0.000 0.000 0.279 116 T C -0.966 173.715 174.700 -0.031 0.000 0.993 116 T CA -0.594 61.479 62.100 -0.044 0.000 0.970 116 T CB 1.156 70.016 68.868 -0.014 0.000 0.950 116 T HN 0.148 nan 8.240 nan 0.000 0.441 117 L N 5.261 126.452 121.223 -0.052 0.000 2.292 117 L HA 0.669 5.009 4.340 0.000 0.000 0.284 117 L C -0.940 175.868 176.870 -0.103 0.000 1.065 117 L CA -0.099 54.691 54.840 -0.083 0.000 0.806 117 L CB 0.752 42.780 42.059 -0.051 0.000 1.175 117 L HN 0.421 nan 8.230 nan 0.000 0.431 118 V N 5.728 125.571 119.914 -0.119 0.000 2.588 118 V HA 0.500 4.620 4.120 0.000 0.000 0.304 118 V C -0.561 175.477 176.094 -0.094 0.000 1.042 118 V CA -0.791 61.408 62.300 -0.168 0.000 0.877 118 V CB 1.915 33.525 31.823 -0.354 0.000 0.996 118 V HN 0.561 nan 8.190 nan 0.000 0.425 119 V N 4.714 124.597 119.914 -0.051 0.000 2.483 119 V HA 0.588 4.708 4.120 0.000 0.000 0.295 119 V C -0.442 175.626 176.094 -0.044 0.000 1.035 119 V CA -0.204 62.157 62.300 0.101 0.000 0.896 119 V CB 1.459 33.389 31.823 0.178 0.000 0.986 119 V HN 0.907 nan 8.190 nan 0.000 0.447 120 H N 3.474 122.634 119.070 0.150 0.000 2.595 120 H HA 0.319 4.875 4.556 0.000 0.000 0.346 120 H C 0.611 176.095 175.328 0.260 0.000 1.181 120 H CA -0.110 56.043 56.048 0.175 0.000 1.242 120 H CB 2.088 31.967 29.762 0.194 0.000 1.652 120 H HN 0.832 nan 8.280 nan 0.000 0.548 121 E N 1.186 121.591 120.200 0.342 0.000 2.077 121 E HA -0.102 4.248 4.350 0.000 0.000 0.193 121 E C -0.338 176.399 176.600 0.230 0.000 0.989 121 E CA 1.212 57.778 56.400 0.277 0.000 0.800 121 E CB 0.375 30.184 29.700 0.182 0.000 0.746 121 E HN 0.426 nan 8.360 nan 0.000 0.452 122 K N -0.668 119.827 120.400 0.158 0.000 2.346 122 K HA 0.562 4.882 4.320 0.000 0.000 0.238 122 K C -0.806 175.787 176.600 -0.013 0.000 1.039 122 K CA -0.624 55.672 56.287 0.015 0.000 0.861 122 K CB 1.621 34.142 32.500 0.035 0.000 1.278 122 K HN 0.022 nan 8.250 nan 0.000 0.460 123 A N 1.137 123.919 122.820 -0.064 0.000 2.462 123 A HA 0.019 4.339 4.320 0.000 0.000 0.243 123 A C -0.266 177.343 177.584 0.042 0.000 1.076 123 A CA 0.060 52.082 52.037 -0.026 0.000 0.773 123 A CB 0.032 19.011 19.000 -0.036 0.000 1.010 123 A HN 0.668 nan 8.150 nan 0.000 0.493 124 D N 1.146 121.601 120.400 0.092 0.000 2.312 124 D HA 0.151 4.791 4.640 0.000 0.000 0.252 124 D C 0.192 176.572 176.300 0.133 0.000 1.150 124 D CA -0.212 53.885 54.000 0.162 0.000 0.870 124 D CB 1.029 42.007 40.800 0.297 0.000 1.153 124 D HN 0.526 nan 8.370 nan 0.000 0.457 125 D N 3.735 124.204 120.400 0.116 0.000 2.336 125 D HA -0.048 4.592 4.640 0.000 0.000 0.229 125 D C 1.120 177.482 176.300 0.103 0.000 1.061 125 D CA -0.144 53.907 54.000 0.085 0.000 0.875 125 D CB -0.613 40.218 40.800 0.052 0.000 0.904 125 D HN 0.553 nan 8.370 nan 0.000 0.525 126 L N -1.241 120.084 121.223 0.169 0.000 4.001 126 L HA -0.233 4.107 4.340 0.000 0.000 0.413 126 L C 1.303 178.204 176.870 0.051 0.000 1.185 126 L CA 0.213 55.108 54.840 0.092 0.000 0.963 126 L CB -2.255 39.827 42.059 0.038 0.000 1.976 126 L HN 0.425 nan 8.230 nan 0.000 0.939 127 G N -0.482 108.420 108.800 0.170 0.000 2.148 127 G HA2 -0.322 3.638 3.960 0.000 0.000 0.254 127 G HA3 -0.322 3.638 3.960 0.000 0.000 0.254 127 G C 0.583 175.508 174.900 0.041 0.000 0.981 127 G CA 0.672 45.839 45.100 0.112 0.000 0.670 127 G HN 0.548 nan 8.290 nan 0.000 0.528 128 K N -0.046 120.378 120.400 0.039 0.000 2.440 128 K HA 0.353 4.673 4.320 0.000 0.000 0.206 128 K C 2.096 178.707 176.600 0.017 0.000 1.025 128 K CA 0.326 56.624 56.287 0.019 0.000 1.135 128 K CB 0.657 33.166 32.500 0.014 0.000 0.856 128 K HN 0.256 nan 8.250 nan 0.000 0.502 129 G N 0.352 109.165 108.800 0.021 0.000 2.712 129 G HA2 0.048 4.008 3.960 0.000 0.000 0.212 129 G HA3 0.048 4.008 3.960 0.000 0.000 0.212 129 G C 1.067 175.970 174.900 0.006 0.000 1.142 129 G CA 0.443 45.551 45.100 0.013 0.000 0.789 129 G HN 0.376 nan 8.290 nan 0.000 0.535 130 G N 0.189 108.992 108.800 0.004 0.000 2.184 130 G HA2 -0.317 3.643 3.960 0.000 0.000 0.264 130 G HA3 -0.317 3.643 3.960 0.000 0.000 0.264 130 G C 0.377 175.276 174.900 -0.002 0.000 0.975 130 G CA 0.620 45.721 45.100 0.001 0.000 0.642 130 G HN 0.990 nan 8.290 nan 0.000 0.536 131 N N -0.193 118.505 118.700 -0.003 0.000 2.525 131 N HA 0.471 5.211 4.740 0.000 0.000 0.288 131 N C 0.873 176.376 175.510 -0.011 0.000 1.242 131 N CA -0.276 52.770 53.050 -0.006 0.000 0.905 131 N CB 0.659 39.142 38.487 -0.007 0.000 1.258 131 N HN 0.202 nan 8.380 nan 0.000 0.551 132 E N -0.419 119.774 120.200 -0.012 0.000 2.085 132 E HA -0.242 4.108 4.350 0.000 0.000 0.194 132 E C 0.749 177.333 176.600 -0.028 0.000 0.994 132 E CA 1.407 57.797 56.400 -0.016 0.000 0.801 132 E CB 0.017 29.708 29.700 -0.015 0.000 0.743 132 E HN 0.688 nan 8.360 nan 0.000 0.453 133 E N 0.630 120.810 120.200 -0.034 0.000 2.153 133 E HA -0.141 4.209 4.350 0.000 0.000 0.194 133 E C 1.980 178.532 176.600 -0.081 0.000 0.988 133 E CA 0.943 57.309 56.400 -0.057 0.000 0.811 133 E CB -0.195 29.478 29.700 -0.045 0.000 0.746 133 E HN 0.059 nan 8.360 nan 0.000 0.466 134 S N -0.930 114.742 115.700 -0.046 0.000 2.382 134 S HA -0.165 4.305 4.470 0.000 0.000 0.228 134 S C 1.965 176.560 174.600 -0.008 0.000 1.027 134 S CA 2.002 60.185 58.200 -0.028 0.000 0.991 134 S CB -0.661 62.544 63.200 0.007 0.000 0.823 134 S HN 0.593 nan 8.310 nan 0.000 0.469 135 T N -1.575 112.973 114.554 -0.009 0.000 3.113 135 T HA 0.169 4.519 4.350 0.000 0.000 0.263 135 T C 1.426 176.137 174.700 0.018 0.000 1.143 135 T CA 0.571 62.679 62.100 0.013 0.000 1.090 135 T CB -0.088 68.779 68.868 -0.001 0.000 0.922 135 T HN 0.431 nan 8.240 nan 0.000 0.521 136 K N 0.662 121.020 120.400 -0.070 0.000 2.312 136 K HA 0.128 4.448 4.320 0.000 0.000 0.206 136 K C 2.134 178.487 176.600 -0.411 0.000 1.121 136 K CA 1.135 57.350 56.287 -0.120 0.000 0.923 136 K CB 0.435 32.852 32.500 -0.138 0.000 1.162 136 K HN 0.456 nan 8.250 nan 0.000 0.478 137 T N -3.324 110.906 114.554 -0.540 0.000 3.016 137 T HA 0.227 4.577 4.350 0.000 0.000 0.271 137 T C 1.194 175.447 174.700 -0.746 0.000 0.968 137 T CA 0.432 62.096 62.100 -0.727 0.000 0.891 137 T CB 1.030 69.682 68.868 -0.360 0.000 1.149 137 T HN 0.319 nan 8.240 nan 0.000 0.524 138 G N 2.769 111.168 108.800 -0.668 0.000 2.153 138 G HA2 -0.338 3.622 3.960 0.000 0.000 0.252 138 G HA3 -0.338 3.622 3.960 0.000 0.000 0.252 138 G C 0.398 175.250 174.900 -0.081 0.000 0.994 138 G CA 0.133 45.095 45.100 -0.230 0.000 0.698 138 G HN 0.659 nan 8.290 nan 0.000 0.521 139 N N -2.262 116.373 118.700 -0.109 0.000 2.725 139 N HA -0.277 4.463 4.740 0.000 0.000 0.249 139 N C 1.423 176.924 175.510 -0.016 0.000 1.103 139 N CA 1.395 54.418 53.050 -0.044 0.000 0.707 139 N CB -1.324 37.153 38.487 -0.016 0.000 1.043 139 N HN 1.531 nan 8.380 nan 0.000 0.553 140 A N 0.008 122.803 122.820 -0.042 0.000 2.206 140 A HA 0.400 4.720 4.320 0.000 0.000 0.211 140 A C 1.595 179.233 177.584 0.090 0.000 1.158 140 A CA 1.725 53.757 52.037 -0.009 0.000 0.761 140 A CB -0.223 18.704 19.000 -0.120 0.000 0.801 140 A HN 1.136 nan 8.150 nan 0.000 0.473 141 G N -0.342 108.515 108.800 0.095 0.000 2.562 141 G HA2 -0.142 3.818 3.960 0.000 0.000 0.250 141 G HA3 -0.142 3.818 3.960 0.000 0.000 0.250 141 G C 0.426 175.508 174.900 0.303 0.000 1.269 141 G CA 0.446 45.642 45.100 0.161 0.000 0.919 141 G HN 1.782 nan 8.290 nan 0.000 0.574 142 S N -0.215 115.617 115.700 0.221 0.000 2.589 142 S HA 0.543 5.013 4.470 0.000 0.000 0.265 142 S C 0.469 175.156 174.600 0.145 0.000 1.342 142 S CA 0.385 58.691 58.200 0.176 0.000 1.005 142 S CB 0.921 64.178 63.200 0.095 0.000 0.909 142 S HN 0.817 nan 8.310 nan 0.000 0.555 143 R N 1.577 122.075 120.500 -0.004 0.000 2.204 143 R HA 0.349 4.689 4.340 0.000 0.000 0.341 143 R C 0.439 176.666 176.300 -0.121 0.000 1.035 143 R CA -0.308 55.662 56.100 -0.216 0.000 0.887 143 R CB 0.382 30.539 30.300 -0.238 0.000 1.114 143 R HN 0.644 nan 8.270 nan 0.000 0.473 144 L N 1.315 122.473 121.223 -0.108 0.000 2.249 144 L HA 0.230 4.570 4.340 0.000 0.000 0.207 144 L C 0.825 177.655 176.870 -0.066 0.000 1.090 144 L CA 0.502 55.309 54.840 -0.055 0.000 0.802 144 L CB 0.083 42.124 42.059 -0.029 0.000 0.947 144 L HN 0.611 nan 8.230 nan 0.000 0.453 145 A N -0.946 121.821 122.820 -0.089 0.000 2.612 145 A HA 0.634 4.954 4.320 0.000 0.000 0.293 145 A C -1.130 176.401 177.584 -0.088 0.000 1.075 145 A CA -0.520 51.475 52.037 -0.071 0.000 0.680 145 A CB 1.333 20.305 19.000 -0.047 0.000 1.279 145 A HN 0.239 nan 8.150 nan 0.000 0.411 146 c N -1.072 117.486 118.600 -0.071 0.000 3.295 146 c HA 1.055 5.625 4.570 0.000 0.000 0.341 146 c C 0.047 174.110 174.090 -0.046 0.000 1.418 146 c CA -0.072 56.212 56.329 -0.076 0.000 1.240 146 c CB 1.194 43.635 42.510 -0.115 0.000 1.562 146 c HN 2.543 nan 8.230 nan 0.000 0.457 147 G N -0.223 108.553 108.800 -0.040 0.000 2.632 147 G HA2 0.607 4.567 3.960 0.000 0.000 0.292 147 G HA3 0.607 4.567 3.960 0.000 0.000 0.292 147 G C -1.668 173.215 174.900 -0.029 0.000 1.465 147 G CA -0.446 44.638 45.100 -0.026 0.000 0.824 147 G HN 1.346 nan 8.290 nan 0.000 0.509 148 V N 1.398 121.294 119.914 -0.029 0.000 2.530 148 V HA 0.277 4.397 4.120 0.000 0.000 0.282 148 V C 0.632 176.696 176.094 -0.049 0.000 1.048 148 V CA -0.256 62.019 62.300 -0.042 0.000 0.997 148 V CB 1.100 32.902 31.823 -0.035 0.000 0.987 148 V HN 0.528 nan 8.190 nan 0.000 0.477 149 I N 4.465 124.981 120.570 -0.091 0.000 2.396 149 I HA 0.448 4.618 4.170 0.000 0.000 0.289 149 I C 0.968 177.013 176.117 -0.120 0.000 1.056 149 I CA 0.565 61.788 61.300 -0.130 0.000 1.365 149 I CB 0.670 38.492 38.000 -0.297 0.000 1.407 149 I HN 0.740 nan 8.210 nan 0.000 0.509 150 G N 6.396 115.152 108.800 -0.074 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 -0.519 174.353 174.900 -0.046 0.000 1.200 150 G CA -0.834 44.232 45.100 -0.056 0.000 0.963 150 G HN 0.471 nan 8.290 nan 0.000 0.483 151 I N 1.134 121.682 120.570 -0.037 0.000 2.618 151 I HA 0.349 4.519 4.170 0.000 0.000 0.284 151 I C 0.877 176.993 176.117 -0.001 0.000 1.146 151 I CA 0.139 61.427 61.300 -0.020 0.000 1.425 151 I CB 1.119 39.108 38.000 -0.017 0.000 1.383 151 I HN 0.499 nan 8.210 nan 0.000 0.562 152 A N 6.195 129.024 122.820 0.015 0.000 2.354 152 A HA 0.498 4.818 4.320 0.000 0.000 0.321 152 A C -0.363 177.240 177.584 0.032 0.000 1.125 152 A CA -0.594 51.458 52.037 0.024 0.000 0.799 152 A CB 1.429 20.450 19.000 0.034 0.000 1.293 152 A HN 0.725 nan 8.150 nan 0.000 0.452 153 Q N 0.000 119.819 119.800 0.031 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 153 Q CA 0.000 55.823 55.803 0.034 0.000 1.022 153 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481