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 1hl5_1_C DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.614 177.584 0.050 0.000 1.274 1 A CA 0.000 52.064 52.037 0.044 0.000 0.836 1 A CB 0.000 19.024 19.000 0.040 0.000 0.831 2 T N 1.902 116.495 114.554 0.065 0.000 2.903 2 T HA 0.677 5.027 4.350 -0.000 0.000 0.299 2 T C -0.699 174.059 174.700 0.096 0.000 1.093 2 T CA -0.553 61.586 62.100 0.064 0.000 1.002 2 T CB 1.866 70.763 68.868 0.048 0.000 1.127 2 T HN 0.628 nan 8.240 nan 0.000 0.488 3 K N 0.699 121.153 120.400 0.089 0.000 2.426 3 K HA 0.860 5.179 4.320 -0.000 0.000 0.251 3 K C -1.013 175.639 176.600 0.087 0.000 0.941 3 K CA -0.855 55.505 56.287 0.122 0.000 0.808 3 K CB 2.540 35.113 32.500 0.122 0.000 1.265 3 K HN 0.703 nan 8.250 nan 0.000 0.432 4 A N 1.197 124.092 122.820 0.126 0.000 2.532 4 A HA 0.879 5.199 4.320 -0.000 0.000 0.290 4 A C -1.617 176.072 177.584 0.175 0.000 1.143 4 A CA -0.735 51.348 52.037 0.076 0.000 0.728 4 A CB 1.999 20.948 19.000 -0.085 0.000 1.317 4 A HN 0.407 nan 8.150 nan 0.000 0.414 5 V N -1.182 118.809 119.914 0.127 0.000 3.147 5 V HA 0.692 4.812 4.120 -0.000 0.000 0.306 5 V C -1.564 174.602 176.094 0.120 0.000 1.209 5 V CA -0.204 62.166 62.300 0.117 0.000 1.023 5 V CB 1.868 33.695 31.823 0.006 0.000 1.059 5 V HN 1.795 nan 8.190 nan 0.000 0.435 6 C N 4.717 124.084 119.300 0.111 0.000 2.642 6 C HA 0.756 5.216 4.460 -0.000 0.000 0.344 6 C C -1.025 173.982 174.990 0.028 0.000 1.110 6 C CA -0.327 58.742 59.018 0.085 0.000 1.298 6 C CB 0.835 28.686 27.740 0.184 0.000 1.827 6 C HN 0.835 nan 8.230 nan 0.000 0.467 7 V N 7.346 127.265 119.914 0.007 0.000 2.364 7 V HA 0.368 4.488 4.120 -0.000 0.000 0.272 7 V C 0.090 176.180 176.094 -0.006 0.000 1.036 7 V CA -0.180 62.116 62.300 -0.007 0.000 0.880 7 V CB 1.185 33.000 31.823 -0.013 0.000 0.991 7 V HN 0.741 nan 8.190 nan 0.000 0.460 8 L N 6.443 127.663 121.223 -0.005 0.000 2.265 8 L HA 0.561 4.901 4.340 -0.000 0.000 0.288 8 L C 0.190 177.048 176.870 -0.020 0.000 1.058 8 L CA -0.078 54.756 54.840 -0.009 0.000 0.809 8 L CB 0.746 42.809 42.059 0.007 0.000 1.179 8 L HN 0.591 nan 8.230 nan 0.000 0.429 9 K N 1.799 122.183 120.400 -0.026 0.000 2.509 9 K HA 0.843 5.163 4.320 -0.000 0.000 0.266 9 K C -0.379 176.201 176.600 -0.034 0.000 0.987 9 K CA -0.823 55.447 56.287 -0.028 0.000 0.868 9 K CB 2.740 35.227 32.500 -0.023 0.000 1.421 9 K HN 0.683 nan 8.250 nan 0.000 0.444 10 G N -0.236 108.545 108.800 -0.031 0.000 2.731 10 G HA2 0.151 4.111 3.960 -0.000 0.000 0.309 10 G HA3 0.151 4.111 3.960 -0.000 0.000 0.309 10 G C -0.788 174.098 174.900 -0.024 0.000 1.273 10 G CA -0.386 44.695 45.100 -0.032 0.000 0.798 10 G HN 0.487 nan 8.290 nan 0.000 0.509 11 D N -0.343 120.044 120.400 -0.020 0.000 2.348 11 D HA 0.189 4.829 4.640 -0.000 0.000 0.211 11 D C 1.404 177.698 176.300 -0.012 0.000 0.998 11 D CA 0.967 54.959 54.000 -0.014 0.000 0.873 11 D CB 0.735 41.529 40.800 -0.010 0.000 0.925 11 D HN 0.449 nan 8.370 nan 0.000 0.524 12 G N 0.823 109.614 108.800 -0.014 0.000 2.990 12 G HA2 0.341 4.301 3.960 -0.000 0.000 0.208 12 G HA3 0.341 4.301 3.960 -0.000 0.000 0.208 12 G C -1.746 173.144 174.900 -0.017 0.000 1.334 12 G CA -0.581 44.512 45.100 -0.012 0.000 1.024 12 G HN -0.121 nan 8.290 nan 0.000 0.574 13 P HA 0.148 nan 4.420 nan 0.000 0.249 13 P C 0.095 177.376 177.300 -0.032 0.000 1.229 13 P CA -0.016 63.071 63.100 -0.021 0.000 0.788 13 P CB 0.267 31.956 31.700 -0.018 0.000 1.072 14 V N 2.525 122.415 119.914 -0.040 0.000 2.488 14 V HA 0.159 4.279 4.120 -0.000 0.000 0.277 14 V C 0.449 176.516 176.094 -0.044 0.000 1.046 14 V CA 0.211 62.478 62.300 -0.055 0.000 0.986 14 V CB 0.347 32.126 31.823 -0.073 0.000 0.989 14 V HN 0.286 nan 8.190 nan 0.000 0.475 15 Q N 3.823 123.597 119.800 -0.043 0.000 2.435 15 Q HA 0.850 5.189 4.340 -0.000 0.000 0.282 15 Q C -0.527 175.452 176.000 -0.034 0.000 1.020 15 Q CA -0.874 54.909 55.803 -0.034 0.000 0.820 15 Q CB 2.687 31.409 28.738 -0.028 0.000 1.436 15 Q HN 0.795 nan 8.270 nan 0.000 0.395 16 G N 0.692 109.475 108.800 -0.027 0.000 2.488 16 G HA2 0.597 4.557 3.960 -0.000 0.000 0.301 16 G HA3 0.597 4.557 3.960 -0.000 0.000 0.301 16 G C -1.810 173.071 174.900 -0.032 0.000 1.339 16 G CA -0.827 44.254 45.100 -0.032 0.000 0.803 16 G HN 0.555 nan 8.290 nan 0.000 0.482 17 I N 0.665 121.204 120.570 -0.053 0.000 2.499 17 I HA 0.438 4.608 4.170 -0.000 0.000 0.288 17 I C -1.010 175.027 176.117 -0.132 0.000 1.048 17 I CA -0.804 60.452 61.300 -0.074 0.000 1.062 17 I CB 2.105 40.056 38.000 -0.081 0.000 1.238 17 I HN 0.158 nan 8.210 nan 0.000 0.426 18 I N 5.007 125.491 120.570 -0.143 0.000 2.465 18 I HA 0.365 4.535 4.170 -0.000 0.000 0.291 18 I C -0.484 175.366 176.117 -0.446 0.000 1.014 18 I CA -0.689 60.437 61.300 -0.291 0.000 1.093 18 I CB 1.748 39.650 38.000 -0.163 0.000 1.267 18 I HN 0.580 nan 8.210 nan 0.000 0.431 19 N N 5.432 123.631 118.700 -0.834 0.000 2.466 19 N HA 0.687 5.427 4.740 -0.000 0.000 0.294 19 N C -1.346 173.607 175.510 -0.928 0.000 1.129 19 N CA -0.318 52.169 53.050 -0.938 0.000 0.931 19 N CB 1.546 38.951 38.487 -1.803 0.000 1.193 19 N HN 0.234 nan 8.380 nan 0.000 0.500 20 F N 0.055 119.834 119.950 -0.285 0.000 2.556 20 F HA 0.429 4.956 4.527 -0.000 0.000 0.314 20 F C -0.031 175.862 175.800 0.156 0.000 1.106 20 F CA -0.746 57.261 58.000 0.013 0.000 0.911 20 F CB 2.034 41.045 39.000 0.018 0.000 1.190 20 F HN 0.360 nan 8.300 nan 0.000 0.448 21 E N 2.432 122.925 120.200 0.488 0.000 2.290 21 E HA 0.332 4.682 4.350 -0.000 0.000 0.274 21 E C -1.805 174.949 176.600 0.256 0.000 0.889 21 E CA -0.690 55.932 56.400 0.369 0.000 0.760 21 E CB 2.031 31.991 29.700 0.434 0.000 1.206 21 E HN 0.728 nan 8.360 nan 0.000 0.419 22 Q N 4.335 124.243 119.800 0.179 0.000 2.303 22 Q HA 0.277 4.617 4.340 -0.000 0.000 0.267 22 Q C -0.177 175.878 176.000 0.093 0.000 1.011 22 Q CA -0.392 55.489 55.803 0.130 0.000 0.740 22 Q CB 1.290 30.098 28.738 0.116 0.000 1.250 22 Q HN 0.570 nan 8.270 nan 0.000 0.458 23 K N 1.752 122.197 120.400 0.075 0.000 2.103 23 K HA -0.016 4.304 4.320 -0.000 0.000 0.204 23 K C -0.327 176.298 176.600 0.042 0.000 1.052 23 K CA 1.088 57.407 56.287 0.053 0.000 0.945 23 K CB 0.398 32.921 32.500 0.038 0.000 0.722 23 K HN 0.579 nan 8.250 nan 0.000 0.443 24 E N 0.005 120.230 120.200 0.042 0.000 2.343 24 E HA 0.154 4.504 4.350 -0.000 0.000 0.270 24 E C -1.122 175.498 176.600 0.033 0.000 0.895 24 E CA -0.791 55.628 56.400 0.032 0.000 0.767 24 E CB 1.833 31.548 29.700 0.025 0.000 1.248 24 E HN -0.010 nan 8.360 nan 0.000 0.440 25 S N 2.250 117.966 115.700 0.026 0.000 2.552 25 S HA -0.016 4.454 4.470 -0.000 0.000 0.289 25 S C 0.889 175.501 174.600 0.019 0.000 1.304 25 S CA 0.072 58.286 58.200 0.022 0.000 1.063 25 S CB 0.437 63.646 63.200 0.015 0.000 0.848 25 S HN 0.813 nan 8.310 nan 0.000 0.499 26 N N 1.104 119.816 118.700 0.019 0.000 2.900 26 N HA -0.140 4.600 4.740 -0.000 0.000 0.240 26 N C 0.417 175.944 175.510 0.028 0.000 0.953 26 N CA 1.646 54.703 53.050 0.012 0.000 0.950 26 N CB -1.722 36.760 38.487 -0.008 0.000 1.102 26 N HN 1.060 nan 8.380 nan 0.000 0.593 27 G N 0.080 108.902 108.800 0.037 0.000 2.653 27 G HA2 0.453 4.413 3.960 -0.000 0.000 0.265 27 G HA3 0.453 4.413 3.960 -0.000 0.000 0.265 27 G C -2.448 172.489 174.900 0.063 0.000 1.237 27 G CA -0.513 44.614 45.100 0.044 0.000 0.946 27 G HN 0.168 nan 8.290 nan 0.000 0.522 28 P HA 0.188 nan 4.420 nan 0.000 0.266 28 P C -0.437 176.928 177.300 0.108 0.000 1.195 28 P CA -0.209 62.940 63.100 0.081 0.000 0.768 28 P CB 0.937 32.675 31.700 0.063 0.000 0.838 29 V N 4.377 124.376 119.914 0.142 0.000 2.370 29 V HA 0.238 4.358 4.120 -0.000 0.000 0.283 29 V C 0.524 176.747 176.094 0.215 0.000 1.023 29 V CA -0.521 61.898 62.300 0.198 0.000 0.857 29 V CB 1.070 33.039 31.823 0.244 0.000 0.985 29 V HN 0.411 nan 8.190 nan 0.000 0.443 30 K N 3.435 123.976 120.400 0.236 0.000 2.234 30 K HA 0.643 4.963 4.320 -0.000 0.000 0.282 30 K C -0.993 175.843 176.600 0.394 0.000 1.039 30 K CA -0.389 56.049 56.287 0.252 0.000 0.928 30 K CB 1.709 34.293 32.500 0.140 0.000 1.039 30 K HN 0.469 nan 8.250 nan 0.000 0.470 31 V N 4.028 124.125 119.914 0.305 0.000 2.483 31 V HA 0.542 4.662 4.120 -0.000 0.000 0.297 31 V C -1.092 175.142 176.094 0.232 0.000 1.027 31 V CA -0.807 61.543 62.300 0.083 0.000 0.855 31 V CB 0.497 32.318 31.823 -0.002 0.000 0.995 31 V HN 0.963 nan 8.190 nan 0.000 0.424 32 W N 3.422 124.605 121.300 -0.195 0.000 3.146 32 W HA 0.910 5.570 4.660 -0.000 0.000 0.319 32 W C -0.254 176.193 176.519 -0.121 0.000 1.258 32 W CA -0.139 57.129 57.345 -0.128 0.000 1.189 32 W CB 1.203 30.614 29.460 -0.082 0.000 1.412 32 W HN 1.044 nan 8.180 nan 0.000 0.567 33 G N 0.448 109.207 108.800 -0.068 0.000 2.343 33 G HA2 0.447 4.407 3.960 -0.000 0.000 0.289 33 G HA3 0.447 4.407 3.960 -0.000 0.000 0.289 33 G C -1.728 173.133 174.900 -0.065 0.000 1.295 33 G CA -0.324 44.683 45.100 -0.155 0.000 0.869 33 G HN 1.285 nan 8.290 nan 0.000 0.522 34 S N -0.910 114.749 115.700 -0.068 0.000 2.500 34 S HA 0.814 5.283 4.470 -0.000 0.000 0.301 34 S C -0.601 173.961 174.600 -0.063 0.000 1.092 34 S CA -0.709 57.460 58.200 -0.053 0.000 1.030 34 S CB 0.934 64.118 63.200 -0.027 0.000 1.031 34 S HN 0.714 nan 8.310 nan 0.000 0.483 35 I N 4.520 125.045 120.570 -0.074 0.000 2.465 35 I HA 0.495 4.665 4.170 -0.000 0.000 0.291 35 I C -0.138 175.936 176.117 -0.073 0.000 1.014 35 I CA -0.747 60.511 61.300 -0.071 0.000 1.093 35 I CB 2.116 40.064 38.000 -0.087 0.000 1.267 35 I HN 0.721 nan 8.210 nan 0.000 0.431 36 K N 3.022 123.385 120.400 -0.062 0.000 2.346 36 K HA 0.829 5.149 4.320 -0.000 0.000 0.238 36 K C 0.525 177.087 176.600 -0.064 0.000 1.039 36 K CA -0.460 55.793 56.287 -0.057 0.000 0.861 36 K CB 1.863 34.340 32.500 -0.039 0.000 1.278 36 K HN 0.708 nan 8.250 nan 0.000 0.460 37 G N 0.033 108.801 108.800 -0.053 0.000 2.143 37 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.249 37 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.249 37 G C -0.303 174.556 174.900 -0.068 0.000 0.981 37 G CA 0.286 45.357 45.100 -0.049 0.000 0.665 37 G HN 0.341 nan 8.290 nan 0.000 0.528 38 L N 1.328 122.492 121.223 -0.099 0.000 2.360 38 L HA 0.615 4.955 4.340 -0.000 0.000 0.271 38 L C 1.447 178.307 176.870 -0.017 0.000 1.057 38 L CA -0.427 54.319 54.840 -0.158 0.000 0.803 38 L CB 1.289 43.133 42.059 -0.359 0.000 1.207 38 L HN 0.317 nan 8.230 nan 0.000 0.445 39 T N -1.760 112.850 114.554 0.093 0.000 2.918 39 T HA 0.101 4.451 4.350 -0.000 0.000 0.302 39 T C 0.014 174.850 174.700 0.226 0.000 1.045 39 T CA -0.731 61.465 62.100 0.159 0.000 1.114 39 T CB 0.896 69.868 68.868 0.172 0.000 0.965 39 T HN 0.623 nan 8.240 nan 0.000 0.540 40 E N 0.972 121.241 120.200 0.115 0.000 2.442 40 E HA 0.402 4.752 4.350 -0.000 0.000 0.262 40 E C 0.835 177.485 176.600 0.083 0.000 1.004 40 E CA 0.837 57.291 56.400 0.089 0.000 0.928 40 E CB -0.390 29.336 29.700 0.044 0.000 0.937 40 E HN 1.130 nan 8.360 nan 0.000 0.446 41 G N 2.343 111.185 108.800 0.069 0.000 2.396 41 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.254 41 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.254 41 G C -0.946 173.939 174.900 -0.026 0.000 1.248 41 G CA -0.557 44.543 45.100 0.000 0.000 1.033 41 G HN 0.556 nan 8.290 nan 0.000 0.502 42 L N 1.398 122.546 121.223 -0.126 0.000 2.371 42 L HA 0.530 4.870 4.340 -0.000 0.000 0.272 42 L C 0.179 176.838 176.870 -0.353 0.000 1.124 42 L CA -0.554 54.214 54.840 -0.120 0.000 0.816 42 L CB 0.907 42.924 42.059 -0.071 0.000 1.129 42 L HN 0.544 nan 8.230 nan 0.000 0.448 43 H N 1.724 120.810 119.070 0.027 0.000 2.782 43 H HA 0.236 4.792 4.556 -0.000 0.000 0.347 43 H C 0.000 175.378 175.328 0.083 0.000 1.038 43 H CA -0.631 55.454 56.048 0.062 0.000 1.255 43 H CB 2.002 31.794 29.762 0.050 0.000 1.623 43 H HN 0.758 nan 8.280 nan 0.000 0.525 44 G N 1.542 110.456 108.800 0.191 0.000 2.491 44 G HA2 0.228 4.188 3.960 -0.000 0.000 0.238 44 G HA3 0.228 4.188 3.960 -0.000 0.000 0.238 44 G C -1.032 173.901 174.900 0.055 0.000 1.277 44 G CA 0.099 45.242 45.100 0.071 0.000 0.851 44 G HN 0.396 nan 8.290 nan 0.000 0.573 45 F N 1.747 121.421 119.950 -0.460 0.000 2.730 45 F HA 0.491 5.018 4.527 -0.000 0.000 0.335 45 F C -0.518 175.108 175.800 -0.289 0.000 1.212 45 F CA -0.850 56.995 58.000 -0.258 0.000 1.016 45 F CB 1.179 40.142 39.000 -0.062 0.000 1.290 45 F HN 0.642 nan 8.300 nan 0.000 0.495 46 H N 2.923 121.964 119.070 -0.048 0.000 2.980 46 H HA 0.668 5.224 4.556 -0.000 0.000 0.367 46 H C -1.310 173.968 175.328 -0.084 0.000 1.206 46 H CA -1.471 54.509 56.048 -0.114 0.000 1.126 46 H CB 2.250 31.869 29.762 -0.239 0.000 1.838 46 H HN 0.248 nan 8.280 nan 0.000 0.552 47 V N 2.771 122.722 119.914 0.062 0.000 2.406 47 V HA 0.108 4.228 4.120 -0.000 0.000 0.272 47 V C 0.208 176.371 176.094 0.114 0.000 1.043 47 V CA -0.374 61.968 62.300 0.071 0.000 0.915 47 V CB 0.219 32.066 31.823 0.040 0.000 0.988 47 V HN 0.706 nan 8.190 nan 0.000 0.466 48 H N 2.635 121.704 119.070 -0.001 0.000 2.508 48 H HA 0.227 4.783 4.556 -0.000 0.000 0.344 48 H C 0.864 176.122 175.328 -0.118 0.000 1.192 48 H CA -0.410 55.649 56.048 0.019 0.000 1.290 48 H CB 2.234 32.034 29.762 0.064 0.000 1.571 48 H HN 0.745 nan 8.280 nan 0.000 0.555 49 E N 1.647 121.758 120.200 -0.148 0.000 2.051 49 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 49 E C -0.445 175.794 176.600 -0.602 0.000 0.991 49 E CA 1.023 57.129 56.400 -0.491 0.000 0.799 49 E CB 0.257 29.413 29.700 -0.907 0.000 0.748 49 E HN 0.241 nan 8.360 nan 0.000 0.449 50 F N -0.564 119.394 119.950 0.013 0.000 2.443 50 F HA 0.417 4.943 4.527 -0.000 0.000 0.335 50 F C 0.981 176.759 175.800 -0.036 0.000 1.104 50 F CA -0.850 57.137 58.000 -0.022 0.000 1.013 50 F CB 1.742 40.742 39.000 0.001 0.000 1.136 50 F HN -0.123 nan 8.300 nan 0.000 0.470 51 G N 1.264 110.143 108.800 0.132 0.000 3.574 51 G HA2 0.092 4.052 3.960 -0.000 0.000 0.262 51 G HA3 0.092 4.052 3.960 -0.000 0.000 0.262 51 G C -0.738 174.193 174.900 0.053 0.000 1.231 51 G CA -0.110 45.014 45.100 0.040 0.000 1.608 51 G HN 0.500 nan 8.290 nan 0.000 0.628 52 D N 0.333 120.787 120.400 0.090 0.000 2.440 52 D HA 0.199 4.839 4.640 -0.000 0.000 0.239 52 D C 0.008 176.326 176.300 0.031 0.000 1.084 52 D CA -0.654 53.375 54.000 0.048 0.000 0.843 52 D CB 0.936 41.760 40.800 0.039 0.000 1.097 52 D HN -0.027 nan 8.370 nan 0.000 0.531 53 N N 1.695 120.399 118.700 0.006 0.000 2.275 53 N HA 0.002 4.742 4.740 -0.000 0.000 0.236 53 N C 1.362 176.867 175.510 -0.008 0.000 1.154 53 N CA 0.097 53.146 53.050 -0.003 0.000 0.866 53 N CB 0.744 39.224 38.487 -0.012 0.000 1.093 53 N HN 0.493 nan 8.380 nan 0.000 0.515 54 T N -2.747 111.801 114.554 -0.009 0.000 2.881 54 T HA -0.017 4.333 4.350 -0.000 0.000 0.270 54 T C 1.146 175.839 174.700 -0.011 0.000 1.068 54 T CA 0.910 63.002 62.100 -0.013 0.000 1.131 54 T CB 0.063 68.919 68.868 -0.020 0.000 0.871 54 T HN 0.107 nan 8.240 nan 0.000 0.479 55 A N 0.452 123.268 122.820 -0.007 0.000 2.855 55 A HA 0.745 5.064 4.320 -0.000 0.000 0.301 55 A C 1.173 178.754 177.584 -0.005 0.000 1.076 55 A CA -0.023 52.011 52.037 -0.005 0.000 1.004 55 A CB -0.702 18.297 19.000 -0.002 0.000 1.152 55 A HN 1.137 nan 8.150 nan 0.000 0.531 56 G N -0.668 108.126 108.800 -0.010 0.000 2.569 56 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.259 56 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.259 56 G C 1.061 175.949 174.900 -0.021 0.000 1.263 56 G CA 0.036 45.127 45.100 -0.017 0.000 0.928 56 G HN 0.842 nan 8.290 nan 0.000 0.572 57 c N 0.238 118.815 118.600 -0.038 0.000 2.432 57 c HA 0.108 4.678 4.570 -0.000 0.000 0.282 57 c C 3.160 177.226 174.090 -0.040 0.000 1.388 57 c CA 1.829 58.119 56.329 -0.065 0.000 1.777 57 c CB -1.595 40.849 42.510 -0.110 0.000 1.882 57 c HN 0.841 nan 8.230 nan 0.000 0.520 58 T N 1.630 116.179 114.554 -0.007 0.000 2.720 58 T HA -0.156 4.194 4.350 -0.000 0.000 0.268 58 T C 1.863 176.598 174.700 0.059 0.000 1.037 58 T CA 2.061 64.177 62.100 0.027 0.000 1.144 58 T CB -0.346 68.537 68.868 0.025 0.000 0.864 58 T HN 0.772 nan 8.240 nan 0.000 0.444 59 S N 1.360 117.089 115.700 0.048 0.000 2.603 59 S HA 0.249 4.719 4.470 -0.000 0.000 0.229 59 S C 2.082 176.775 174.600 0.154 0.000 0.972 59 S CA 0.444 58.687 58.200 0.072 0.000 0.935 59 S CB -0.324 62.891 63.200 0.026 0.000 0.769 59 S HN 0.499 nan 8.310 nan 0.000 0.536 60 A N 1.384 124.291 122.820 0.145 0.000 2.168 60 A HA 0.512 4.832 4.320 -0.000 0.000 0.215 60 A C 1.548 179.328 177.584 0.327 0.000 1.152 60 A CA 0.593 52.754 52.037 0.206 0.000 0.716 60 A CB -1.186 17.854 19.000 0.066 0.000 0.794 60 A HN 1.350 nan 8.150 nan 0.000 0.465 61 G N -0.771 108.233 108.800 0.341 0.000 2.642 61 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.231 61 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.231 61 G C -2.568 172.497 174.900 0.275 0.000 1.338 61 G CA -0.219 45.085 45.100 0.340 0.000 0.883 61 G HN 0.487 nan 8.290 nan 0.000 0.570 62 P HA 0.308 nan 4.420 nan 0.000 0.293 62 P C -0.131 177.048 177.300 -0.202 0.000 1.304 62 P CA -0.508 62.561 63.100 -0.052 0.000 0.767 62 P CB 0.379 31.994 31.700 -0.141 0.000 1.247 63 H N -1.137 117.620 119.070 -0.522 0.000 2.897 63 H HA 0.020 4.576 4.556 -0.000 0.000 0.347 63 H C 0.087 175.208 175.328 -0.345 0.000 1.068 63 H CA -0.630 55.090 56.048 -0.547 0.000 1.426 63 H CB -0.064 29.435 29.762 -0.438 0.000 1.410 63 H HN 0.276 nan 8.280 nan 0.000 0.597 64 F N 3.486 123.294 119.950 -0.236 0.000 2.571 64 F HA -0.023 4.504 4.527 -0.000 0.000 0.384 64 F C 0.194 175.862 175.800 -0.220 0.000 1.058 64 F CA -0.426 57.434 58.000 -0.234 0.000 1.200 64 F CB -0.116 38.779 39.000 -0.174 0.000 1.077 64 F HN 0.506 nan 8.300 nan 0.000 0.558 65 N N 7.899 126.308 118.700 -0.485 0.000 2.697 65 N HA 0.297 5.037 4.740 -0.000 0.000 0.253 65 N C -2.220 173.044 175.510 -0.409 0.000 1.604 65 N CA -1.345 51.424 53.050 -0.469 0.000 0.772 65 N CB 0.577 38.802 38.487 -0.437 0.000 1.267 65 N HN 0.245 nan 8.380 nan 0.000 0.510 66 P HA -0.037 nan 4.420 nan 0.000 0.221 66 P C 0.947 178.140 177.300 -0.179 0.000 1.150 66 P CA 0.697 63.603 63.100 -0.323 0.000 0.800 66 P CB 0.584 32.071 31.700 -0.356 0.000 0.787 67 L N -0.661 120.442 121.223 -0.199 0.000 2.591 67 L HA 0.108 4.448 4.340 -0.000 0.000 0.228 67 L C 0.390 177.223 176.870 -0.062 0.000 1.133 67 L CA 0.012 54.797 54.840 -0.092 0.000 0.880 67 L CB -0.788 41.225 42.059 -0.076 0.000 1.033 67 L HN -0.121 nan 8.230 nan 0.000 0.450 68 S N 0.706 116.362 115.700 -0.074 0.000 3.550 68 S HA -0.185 4.285 4.470 -0.000 0.000 0.372 68 S C 0.469 175.071 174.600 0.003 0.000 0.966 68 S CA 0.714 58.893 58.200 -0.035 0.000 1.229 68 S CB -1.149 62.035 63.200 -0.026 0.000 0.917 68 S HN 0.498 nan 8.310 nan 0.000 0.496 69 R N 0.339 120.864 120.500 0.041 0.000 2.797 69 R HA 0.510 4.850 4.340 -0.000 0.000 0.251 69 R C 0.087 176.442 176.300 0.091 0.000 1.107 69 R CA -1.051 55.073 56.100 0.040 0.000 1.084 69 R CB 0.531 30.826 30.300 -0.008 0.000 1.205 69 R HN 0.012 nan 8.270 nan 0.000 0.515 70 K N 0.987 121.370 120.400 -0.030 0.000 2.098 70 K HA 0.126 4.446 4.320 -0.000 0.000 0.257 70 K C -0.155 176.179 176.600 -0.443 0.000 0.999 70 K CA -0.423 55.810 56.287 -0.091 0.000 0.924 70 K CB 0.583 33.049 32.500 -0.057 0.000 1.028 70 K HN 0.516 nan 8.250 nan 0.000 0.466 71 H N -0.730 117.946 119.070 -0.657 0.000 2.897 71 H HA 0.327 4.883 4.556 -0.000 0.000 0.347 71 H C 0.242 175.360 175.328 -0.351 0.000 1.068 71 H CA 1.283 56.863 56.048 -0.780 0.000 1.426 71 H CB 0.500 30.051 29.762 -0.352 0.000 1.410 71 H HN 0.698 nan 8.280 nan 0.000 0.597 72 G N 1.664 109.931 108.800 -0.887 0.000 2.749 72 G HA2 0.493 4.453 3.960 -0.000 0.000 0.300 72 G HA3 0.493 4.453 3.960 -0.000 0.000 0.300 72 G C -0.479 174.116 174.900 -0.507 0.000 1.352 72 G CA -0.523 44.270 45.100 -0.510 0.000 0.789 72 G HN 0.890 nan 8.290 nan 0.000 0.509 73 G N -0.835 107.832 108.800 -0.221 0.000 2.528 73 G HA2 0.565 4.525 3.960 -0.000 0.000 0.289 73 G HA3 0.565 4.525 3.960 -0.000 0.000 0.289 73 G C -0.989 173.862 174.900 -0.081 0.000 1.192 73 G CA -0.979 44.056 45.100 -0.108 0.000 0.921 73 G HN 0.342 nan 8.290 nan 0.000 0.512 74 P HA -0.061 nan 4.420 nan 0.000 0.222 74 P C 0.996 178.296 177.300 0.000 0.000 1.147 74 P CA 1.108 64.212 63.100 0.006 0.000 0.790 74 P CB 0.303 32.036 31.700 0.056 0.000 0.780 75 K N -0.753 119.644 120.400 -0.005 0.000 2.426 75 K HA 0.054 4.374 4.320 -0.000 0.000 0.193 75 K C 0.368 176.958 176.600 -0.017 0.000 1.028 75 K CA 0.094 56.379 56.287 -0.004 0.000 1.047 75 K CB -0.065 32.435 32.500 0.001 0.000 0.821 75 K HN 0.192 nan 8.250 nan 0.000 0.513 76 D N 1.078 121.455 120.400 -0.038 0.000 2.304 76 D HA -0.033 4.607 4.640 -0.000 0.000 0.247 76 D C 0.988 177.261 176.300 -0.046 0.000 1.089 76 D CA 0.074 54.045 54.000 -0.049 0.000 0.910 76 D CB 1.671 42.423 40.800 -0.080 0.000 1.199 76 D HN -0.013 nan 8.370 nan 0.000 0.426 77 E N 1.116 121.294 120.200 -0.037 0.000 2.072 77 E HA -0.179 4.171 4.350 -0.000 0.000 0.190 77 E C 0.162 176.733 176.600 -0.048 0.000 0.982 77 E CA 0.908 57.289 56.400 -0.031 0.000 0.803 77 E CB 0.096 29.784 29.700 -0.019 0.000 0.755 77 E HN 0.313 nan 8.360 nan 0.000 0.453 78 E N 1.022 121.185 120.200 -0.061 0.000 2.003 78 E HA 0.155 4.505 4.350 -0.000 0.000 0.279 78 E C -0.779 175.735 176.600 -0.143 0.000 1.132 78 E CA -0.114 56.235 56.400 -0.085 0.000 0.888 78 E CB -0.066 29.590 29.700 -0.074 0.000 1.056 78 E HN 0.280 nan 8.360 nan 0.000 0.399 79 R N 1.966 122.370 120.500 -0.161 0.000 2.712 79 R HA 0.408 4.748 4.340 -0.000 0.000 0.272 79 R C -0.912 175.282 176.300 -0.176 0.000 1.032 79 R CA -0.948 55.001 56.100 -0.251 0.000 0.874 79 R CB 0.603 30.787 30.300 -0.193 0.000 1.256 79 R HN 0.375 nan 8.270 nan 0.000 0.468 80 H N -0.244 118.748 119.070 -0.130 0.000 2.615 80 H HA 0.130 4.686 4.556 -0.000 0.000 0.363 80 H C 1.068 176.282 175.328 -0.189 0.000 1.148 80 H CA -0.663 55.300 56.048 -0.142 0.000 1.401 80 H CB 1.681 31.419 29.762 -0.042 0.000 1.461 80 H HN 0.279 nan 8.280 nan 0.000 0.588 81 V N 2.182 121.979 119.914 -0.193 0.000 2.392 81 V HA -0.214 3.906 4.120 -0.000 0.000 0.249 81 V C 2.250 178.321 176.094 -0.038 0.000 1.059 81 V CA 2.343 64.484 62.300 -0.265 0.000 1.051 81 V CB -0.679 30.756 31.823 -0.646 0.000 0.658 81 V HN 1.064 nan 8.190 nan 0.000 0.455 82 G N -0.700 108.117 108.800 0.029 0.000 2.956 82 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.207 82 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.207 82 G C 0.134 175.059 174.900 0.043 0.000 1.162 82 G CA -0.111 45.041 45.100 0.086 0.000 0.796 82 G HN 0.442 nan 8.290 nan 0.000 0.527 83 D N 0.895 121.321 120.400 0.042 0.000 2.416 83 D HA 0.176 4.816 4.640 -0.000 0.000 0.240 83 D C 1.127 177.497 176.300 0.116 0.000 1.250 83 D CA 0.015 54.046 54.000 0.051 0.000 0.967 83 D CB 1.055 41.784 40.800 -0.119 0.000 1.059 83 D HN 0.142 nan 8.370 nan 0.000 0.512 84 L N 1.235 122.587 121.223 0.215 0.000 2.653 84 L HA 0.228 4.568 4.340 -0.000 0.000 0.231 84 L C 1.586 178.615 176.870 0.266 0.000 1.153 84 L CA -0.254 54.727 54.840 0.235 0.000 0.933 84 L CB -0.313 41.921 42.059 0.291 0.000 1.175 84 L HN 0.513 nan 8.230 nan 0.000 0.473 85 G N 0.925 109.878 108.800 0.255 0.000 2.514 85 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.265 85 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.265 85 G C -0.159 174.863 174.900 0.203 0.000 1.150 85 G CA -0.345 44.878 45.100 0.205 0.000 0.959 85 G HN 0.301 nan 8.290 nan 0.000 0.556 86 N N 0.044 118.824 118.700 0.132 0.000 2.404 86 N HA 0.652 5.392 4.740 -0.000 0.000 0.297 86 N C 0.013 175.528 175.510 0.007 0.000 1.163 86 N CA 0.298 53.402 53.050 0.089 0.000 0.864 86 N CB 2.103 40.625 38.487 0.058 0.000 1.247 86 N HN 1.300 nan 8.380 nan 0.000 0.510 87 V N -1.793 118.092 119.914 -0.049 0.000 2.815 87 V HA 0.711 4.831 4.120 -0.000 0.000 0.314 87 V C -0.040 176.037 176.094 -0.029 0.000 1.064 87 V CA -0.517 61.690 62.300 -0.156 0.000 0.952 87 V CB 1.688 33.252 31.823 -0.432 0.000 1.020 87 V HN 0.525 nan 8.190 nan 0.000 0.439 88 T N 3.087 117.619 114.554 -0.037 0.000 2.779 88 T HA 0.769 5.119 4.350 -0.000 0.000 0.280 88 T C 0.030 174.741 174.700 0.018 0.000 0.987 88 T CA 0.107 62.216 62.100 0.015 0.000 0.966 88 T CB 1.275 70.141 68.868 -0.004 0.000 0.933 88 T HN 1.339 nan 8.240 nan 0.000 0.442 89 A N 3.429 126.297 122.820 0.080 0.000 2.301 89 A HA 0.638 4.958 4.320 -0.000 0.000 0.312 89 A C 0.324 177.929 177.584 0.035 0.000 1.182 89 A CA -0.878 51.186 52.037 0.045 0.000 0.826 89 A CB 0.307 19.346 19.000 0.065 0.000 1.134 89 A HN 0.871 nan 8.150 nan 0.000 0.501 90 D N 1.236 121.643 120.400 0.011 0.000 2.440 90 D HA 0.065 4.705 4.640 -0.000 0.000 0.269 90 D C 1.152 177.460 176.300 0.013 0.000 1.249 90 D CA -0.127 53.878 54.000 0.009 0.000 1.055 90 D CB 0.352 41.151 40.800 -0.000 0.000 1.104 90 D HN 0.544 nan 8.370 nan 0.000 0.561 91 K N -0.893 119.512 120.400 0.009 0.000 2.360 91 K HA -0.144 4.176 4.320 -0.000 0.000 0.201 91 K C 0.002 176.607 176.600 0.008 0.000 1.046 91 K CA 1.162 57.456 56.287 0.011 0.000 0.945 91 K CB -0.156 32.349 32.500 0.007 0.000 0.750 91 K HN 0.244 nan 8.250 nan 0.000 0.464 92 D N 0.352 120.754 120.400 0.003 0.000 2.328 92 D HA 0.089 4.729 4.640 -0.000 0.000 0.221 92 D C 0.716 177.014 176.300 -0.004 0.000 1.072 92 D CA 0.802 54.802 54.000 -0.000 0.000 0.850 92 D CB 0.779 41.577 40.800 -0.003 0.000 0.922 92 D HN 0.531 nan 8.370 nan 0.000 0.516 93 G N 0.418 109.217 108.800 -0.001 0.000 2.141 93 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.242 93 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.242 93 G C 0.213 175.094 174.900 -0.032 0.000 0.982 93 G CA 0.073 45.166 45.100 -0.011 0.000 0.662 93 G HN 0.268 nan 8.290 nan 0.000 0.527 94 V N 0.556 120.455 119.914 -0.025 0.000 2.398 94 V HA 0.791 4.911 4.120 -0.000 0.000 0.286 94 V C 0.556 176.625 176.094 -0.041 0.000 1.026 94 V CA -0.240 62.038 62.300 -0.037 0.000 0.868 94 V CB 1.717 33.525 31.823 -0.026 0.000 0.982 94 V HN 1.156 nan 8.190 nan 0.000 0.443 95 A N 3.171 125.952 122.820 -0.066 0.000 2.273 95 A HA 0.513 4.833 4.320 -0.000 0.000 0.320 95 A C -0.215 177.318 177.584 -0.085 0.000 1.358 95 A CA -0.558 51.430 52.037 -0.082 0.000 0.910 95 A CB 0.032 18.956 19.000 -0.127 0.000 1.159 95 A HN 0.770 nan 8.150 nan 0.000 0.526 96 D N 3.055 123.420 120.400 -0.058 0.000 2.483 96 D HA 0.198 4.838 4.640 -0.000 0.000 0.220 96 D C 0.176 176.446 176.300 -0.050 0.000 1.173 96 D CA 0.337 54.315 54.000 -0.038 0.000 0.964 96 D CB 0.892 41.684 40.800 -0.012 0.000 1.046 96 D HN 0.233 nan 8.370 nan 0.000 0.517 97 V N 1.613 121.473 119.914 -0.089 0.000 2.655 97 V HA 0.131 4.251 4.120 -0.000 0.000 0.300 97 V C 0.824 176.914 176.094 -0.007 0.000 1.044 97 V CA 0.333 62.551 62.300 -0.136 0.000 1.095 97 V CB 1.289 32.950 31.823 -0.270 0.000 0.952 97 V HN 0.402 nan 8.190 nan 0.000 0.485 98 S N 5.752 121.446 115.700 -0.010 0.000 2.609 98 S HA 0.646 5.116 4.470 -0.000 0.000 0.250 98 S C -1.063 173.559 174.600 0.036 0.000 1.112 98 S CA -0.454 57.775 58.200 0.049 0.000 1.102 98 S CB 0.141 63.353 63.200 0.019 0.000 1.124 98 S HN 0.550 nan 8.310 nan 0.000 0.460 99 I N 2.910 123.527 120.570 0.078 0.000 2.769 99 I HA 0.525 4.695 4.170 -0.000 0.000 0.298 99 I C -0.516 175.668 176.117 0.112 0.000 1.128 99 I CA -0.584 60.770 61.300 0.090 0.000 1.031 99 I CB 2.347 40.427 38.000 0.134 0.000 1.235 99 I HN 0.542 nan 8.210 nan 0.000 0.423 100 E N 4.063 124.320 120.200 0.095 0.000 2.234 100 E HA 0.470 4.820 4.350 -0.000 0.000 0.266 100 E C -1.932 174.731 176.600 0.104 0.000 0.877 100 E CA -0.541 55.919 56.400 0.100 0.000 0.758 100 E CB 2.260 31.998 29.700 0.063 0.000 1.170 100 E HN 0.588 nan 8.360 nan 0.000 0.415 101 D N 1.626 122.101 120.400 0.125 0.000 2.964 101 D HA 0.286 4.926 4.640 -0.000 0.000 0.234 101 D C -0.770 175.601 176.300 0.118 0.000 1.223 101 D CA -0.429 53.643 54.000 0.120 0.000 0.889 101 D CB 1.934 42.821 40.800 0.145 0.000 1.609 101 D HN 0.217 nan 8.370 nan 0.000 0.523 102 S N 1.459 117.217 115.700 0.097 0.000 2.554 102 S HA 0.105 4.574 4.470 -0.000 0.000 0.226 102 S C 1.269 175.937 174.600 0.113 0.000 0.980 102 S CA -0.283 57.973 58.200 0.094 0.000 0.939 102 S CB 0.609 63.850 63.200 0.068 0.000 0.832 102 S HN 0.406 nan 8.310 nan 0.000 0.486 103 V N 2.147 122.138 119.914 0.128 0.000 2.492 103 V HA 0.174 4.294 4.120 -0.000 0.000 0.241 103 V C 1.137 177.371 176.094 0.233 0.000 1.041 103 V CA 0.519 62.923 62.300 0.174 0.000 1.057 103 V CB -0.365 31.515 31.823 0.095 0.000 0.711 103 V HN 0.576 nan 8.190 nan 0.000 0.468 104 I N -1.072 119.602 120.570 0.174 0.000 3.060 104 I HA 0.477 4.647 4.170 -0.000 0.000 0.285 104 I C 0.137 176.367 176.117 0.189 0.000 1.190 104 I CA 0.487 61.904 61.300 0.195 0.000 1.363 104 I CB 0.800 38.907 38.000 0.178 0.000 1.396 104 I HN 0.144 nan 8.210 nan 0.000 0.607 105 S N 2.390 118.192 115.700 0.171 0.000 2.570 105 S HA 0.537 5.007 4.470 -0.000 0.000 0.270 105 S C -0.137 174.500 174.600 0.063 0.000 1.149 105 S CA -0.888 57.384 58.200 0.120 0.000 0.837 105 S CB 1.595 64.864 63.200 0.114 0.000 1.124 105 S HN 0.703 nan 8.310 nan 0.000 0.465 106 L N 2.402 123.652 121.223 0.044 0.000 2.667 106 L HA 0.368 4.708 4.340 -0.000 0.000 0.232 106 L C 0.519 177.391 176.870 0.004 0.000 1.138 106 L CA -0.041 54.799 54.840 -0.001 0.000 0.921 106 L CB 0.078 42.145 42.059 0.014 0.000 1.180 106 L HN 0.677 nan 8.230 nan 0.000 0.487 107 S N -1.668 114.047 115.700 0.024 0.000 2.656 107 S HA 0.822 5.291 4.470 -0.000 0.000 0.273 107 S C 0.040 174.659 174.600 0.032 0.000 1.168 107 S CA -0.085 58.127 58.200 0.020 0.000 0.817 107 S CB 2.014 65.225 63.200 0.018 0.000 1.146 107 S HN 0.309 nan 8.310 nan 0.000 0.475 108 G N 1.604 110.419 108.800 0.025 0.000 2.601 108 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.252 108 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.252 108 G C 0.012 174.947 174.900 0.059 0.000 1.294 108 G CA 0.755 45.869 45.100 0.024 0.000 0.912 108 G HN 0.850 nan 8.290 nan 0.000 0.574 109 D N -0.389 120.035 120.400 0.040 0.000 2.123 109 D HA -0.031 4.609 4.640 -0.000 0.000 0.196 109 D C 1.804 178.295 176.300 0.320 0.000 0.992 109 D CA 1.840 55.909 54.000 0.115 0.000 0.833 109 D CB -0.238 40.571 40.800 0.014 0.000 0.954 109 D HN 0.630 nan 8.370 nan 0.000 0.455 110 H N -0.982 118.163 119.070 0.125 0.000 2.568 110 H HA 0.247 4.803 4.556 -0.000 0.000 0.302 110 H C 0.060 175.552 175.328 0.273 0.000 1.065 110 H CA -0.976 55.198 56.048 0.210 0.000 1.140 110 H CB 0.078 29.899 29.762 0.099 0.000 1.474 110 H HN 0.071 nan 8.280 nan 0.000 0.545 111 C N 2.258 121.724 119.300 0.277 0.000 2.634 111 C HA 0.017 4.477 4.460 -0.000 0.000 0.418 111 C C 2.002 176.959 174.990 -0.054 0.000 1.373 111 C CA -0.153 58.918 59.018 0.089 0.000 1.756 111 C CB -1.283 26.474 27.740 0.029 0.000 2.589 111 C HN 0.722 nan 8.230 nan 0.000 0.602 112 I N 4.962 125.450 120.570 -0.137 0.000 4.018 112 I HA 0.340 4.510 4.170 -0.000 0.000 0.337 112 I C 0.264 176.185 176.117 -0.327 0.000 1.327 112 I CA -0.224 60.892 61.300 -0.306 0.000 1.100 112 I CB -0.394 37.455 38.000 -0.252 0.000 1.025 112 I HN 0.348 nan 8.210 nan 0.000 0.396 113 I N 3.611 124.033 120.570 -0.247 0.000 2.648 113 I HA 0.152 4.322 4.170 -0.000 0.000 0.284 113 I C 1.548 177.552 176.117 -0.188 0.000 1.153 113 I CA 1.360 62.531 61.300 -0.214 0.000 1.426 113 I CB 0.067 37.983 38.000 -0.141 0.000 1.381 113 I HN 0.598 nan 8.210 nan 0.000 0.571 114 G N 6.105 114.808 108.800 -0.162 0.000 2.176 114 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.253 114 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.253 114 G C 0.620 175.440 174.900 -0.134 0.000 0.979 114 G CA -0.137 44.891 45.100 -0.121 0.000 0.641 114 G HN 0.591 nan 8.290 nan 0.000 0.530 115 R N -0.586 119.793 120.500 -0.202 0.000 2.730 115 R HA 0.712 5.052 4.340 -0.000 0.000 0.228 115 R C -0.521 175.699 176.300 -0.133 0.000 1.312 115 R CA -0.291 55.686 56.100 -0.206 0.000 1.093 115 R CB 0.605 30.675 30.300 -0.385 0.000 1.583 115 R HN 0.116 nan 8.270 nan 0.000 0.535 116 T N 1.508 116.012 114.554 -0.083 0.000 2.807 116 T HA 0.323 4.673 4.350 -0.000 0.000 0.279 116 T C -1.018 173.661 174.700 -0.036 0.000 0.993 116 T CA -0.603 61.469 62.100 -0.047 0.000 0.970 116 T CB 1.242 70.100 68.868 -0.016 0.000 0.950 116 T HN 0.168 nan 8.240 nan 0.000 0.441 117 L N 5.026 126.217 121.223 -0.054 0.000 2.292 117 L HA 0.732 5.072 4.340 -0.000 0.000 0.284 117 L C -1.007 175.793 176.870 -0.117 0.000 1.065 117 L CA -0.166 54.620 54.840 -0.089 0.000 0.806 117 L CB 0.910 42.940 42.059 -0.050 0.000 1.175 117 L HN 0.422 nan 8.230 nan 0.000 0.431 118 V N 5.625 125.451 119.914 -0.146 0.000 2.588 118 V HA 0.513 4.633 4.120 -0.000 0.000 0.304 118 V C -0.640 175.385 176.094 -0.114 0.000 1.042 118 V CA -0.761 61.424 62.300 -0.193 0.000 0.877 118 V CB 1.946 33.543 31.823 -0.375 0.000 0.996 118 V HN 0.592 nan 8.190 nan 0.000 0.425 119 V N 4.756 124.631 119.914 -0.065 0.000 2.513 119 V HA 0.609 4.728 4.120 -0.000 0.000 0.299 119 V C -0.471 175.597 176.094 -0.044 0.000 1.035 119 V CA -0.174 62.182 62.300 0.094 0.000 0.889 119 V CB 1.502 33.422 31.823 0.162 0.000 0.988 119 V HN 0.915 nan 8.190 nan 0.000 0.440 120 H N 3.282 122.432 119.070 0.133 0.000 2.615 120 H HA 0.334 4.890 4.556 -0.000 0.000 0.346 120 H C 0.602 176.079 175.328 0.248 0.000 1.200 120 H CA -0.011 56.131 56.048 0.156 0.000 1.264 120 H CB 2.078 31.939 29.762 0.165 0.000 1.699 120 H HN 0.848 nan 8.280 nan 0.000 0.567 121 E N 0.862 121.268 120.200 0.344 0.000 2.077 121 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 121 E C -0.315 176.424 176.600 0.231 0.000 0.989 121 E CA 1.207 57.773 56.400 0.277 0.000 0.800 121 E CB 0.366 30.176 29.700 0.183 0.000 0.746 121 E HN 0.401 nan 8.360 nan 0.000 0.452 122 K N -0.750 119.742 120.400 0.153 0.000 2.378 122 K HA 0.563 4.883 4.320 -0.000 0.000 0.244 122 K C -0.810 175.775 176.600 -0.026 0.000 1.039 122 K CA -0.616 55.671 56.287 -0.001 0.000 0.863 122 K CB 1.512 34.026 32.500 0.023 0.000 1.326 122 K HN 0.016 nan 8.250 nan 0.000 0.460 123 A N 1.138 123.917 122.820 -0.069 0.000 2.445 123 A HA 0.019 4.339 4.320 -0.000 0.000 0.242 123 A C -0.221 177.385 177.584 0.036 0.000 1.075 123 A CA 0.090 52.112 52.037 -0.026 0.000 0.777 123 A CB 0.002 18.983 19.000 -0.031 0.000 1.013 123 A HN 0.658 nan 8.150 nan 0.000 0.493 124 D N 1.204 121.657 120.400 0.088 0.000 2.317 124 D HA 0.151 4.791 4.640 -0.000 0.000 0.252 124 D C 0.243 176.621 176.300 0.131 0.000 1.174 124 D CA -0.234 53.862 54.000 0.160 0.000 0.866 124 D CB 1.036 42.017 40.800 0.302 0.000 1.127 124 D HN 0.529 nan 8.370 nan 0.000 0.467 125 D N 3.772 124.238 120.400 0.109 0.000 2.363 125 D HA -0.071 4.569 4.640 -0.000 0.000 0.226 125 D C 1.177 177.537 176.300 0.100 0.000 1.020 125 D CA -0.090 53.958 54.000 0.081 0.000 0.892 125 D CB -0.548 40.281 40.800 0.049 0.000 0.900 125 D HN 0.556 nan 8.370 nan 0.000 0.531 126 L N -1.233 120.090 121.223 0.167 0.000 4.001 126 L HA -0.234 4.106 4.340 -0.000 0.000 0.413 126 L C 1.299 178.209 176.870 0.067 0.000 1.185 126 L CA 0.235 55.137 54.840 0.103 0.000 0.963 126 L CB -2.176 39.907 42.059 0.040 0.000 1.976 126 L HN 0.447 nan 8.230 nan 0.000 0.939 127 G N -0.529 108.378 108.800 0.179 0.000 2.143 127 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.249 127 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.249 127 G C 0.568 175.495 174.900 0.045 0.000 0.981 127 G CA 0.593 45.765 45.100 0.121 0.000 0.665 127 G HN 0.530 nan 8.290 nan 0.000 0.528 128 K N 0.065 120.490 120.400 0.040 0.000 2.440 128 K HA 0.346 4.665 4.320 -0.000 0.000 0.206 128 K C 2.007 178.617 176.600 0.017 0.000 1.025 128 K CA 0.300 56.598 56.287 0.019 0.000 1.135 128 K CB 0.731 33.240 32.500 0.014 0.000 0.856 128 K HN 0.260 nan 8.250 nan 0.000 0.502 129 G N 0.441 109.252 108.800 0.019 0.000 2.880 129 G HA2 0.060 4.020 3.960 -0.000 0.000 0.209 129 G HA3 0.060 4.020 3.960 -0.000 0.000 0.209 129 G C 0.979 175.882 174.900 0.005 0.000 1.157 129 G CA 0.375 45.482 45.100 0.012 0.000 0.779 129 G HN 0.379 nan 8.290 nan 0.000 0.539 130 G N 0.012 108.815 108.800 0.004 0.000 2.143 130 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.248 130 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.248 130 G C 0.074 174.973 174.900 -0.001 0.000 0.991 130 G CA 0.562 45.662 45.100 0.001 0.000 0.689 130 G HN 1.086 nan 8.290 nan 0.000 0.522 131 N N -1.602 117.096 118.700 -0.003 0.000 2.697 131 N HA 0.529 5.269 4.740 -0.000 0.000 0.272 131 N C 0.592 176.096 175.510 -0.010 0.000 1.381 131 N CA -0.357 52.689 53.050 -0.006 0.000 0.797 131 N CB 0.663 39.145 38.487 -0.007 0.000 1.523 131 N HN 0.042 nan 8.380 nan 0.000 0.518 132 E N -0.460 119.733 120.200 -0.013 0.000 2.077 132 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 132 E C 0.884 177.466 176.600 -0.029 0.000 0.989 132 E CA 1.221 57.611 56.400 -0.017 0.000 0.800 132 E CB 0.066 29.758 29.700 -0.014 0.000 0.746 132 E HN 0.672 nan 8.360 nan 0.000 0.452 133 E N 0.219 120.398 120.200 -0.034 0.000 2.160 133 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 133 E C 1.902 178.453 176.600 -0.082 0.000 0.991 133 E CA 1.271 57.637 56.400 -0.058 0.000 0.810 133 E CB -0.354 29.319 29.700 -0.045 0.000 0.742 133 E HN 0.139 nan 8.360 nan 0.000 0.466 134 S N -1.036 114.635 115.700 -0.047 0.000 2.382 134 S HA -0.162 4.308 4.470 -0.000 0.000 0.228 134 S C 1.953 176.544 174.600 -0.014 0.000 1.027 134 S CA 1.974 60.155 58.200 -0.031 0.000 0.991 134 S CB -0.658 62.544 63.200 0.005 0.000 0.823 134 S HN 0.592 nan 8.310 nan 0.000 0.469 135 T N -1.742 112.805 114.554 -0.012 0.000 3.148 135 T HA 0.228 4.578 4.350 -0.000 0.000 0.253 135 T C 1.367 176.074 174.700 0.011 0.000 1.134 135 T CA 0.358 62.465 62.100 0.013 0.000 1.051 135 T CB -0.048 68.820 68.868 -0.000 0.000 0.959 135 T HN 0.426 nan 8.240 nan 0.000 0.525 136 K N 0.820 121.176 120.400 -0.073 0.000 2.312 136 K HA 0.125 4.445 4.320 -0.000 0.000 0.206 136 K C 2.120 178.492 176.600 -0.381 0.000 1.121 136 K CA 1.111 57.337 56.287 -0.103 0.000 0.923 136 K CB 0.392 32.818 32.500 -0.123 0.000 1.162 136 K HN 0.443 nan 8.250 nan 0.000 0.478 137 T N -3.151 111.092 114.554 -0.518 0.000 3.043 137 T HA 0.236 4.586 4.350 -0.000 0.000 0.272 137 T C 1.250 175.508 174.700 -0.738 0.000 0.990 137 T CA 0.403 62.086 62.100 -0.696 0.000 0.897 137 T CB 0.996 69.657 68.868 -0.345 0.000 1.111 137 T HN 0.324 nan 8.240 nan 0.000 0.529 138 G N 2.637 111.016 108.800 -0.703 0.000 2.155 138 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.257 138 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.257 138 G C 0.403 175.253 174.900 -0.082 0.000 0.983 138 G CA 0.132 45.087 45.100 -0.242 0.000 0.676 138 G HN 0.652 nan 8.290 nan 0.000 0.528 139 N N -2.096 116.538 118.700 -0.111 0.000 2.735 139 N HA -0.250 4.490 4.740 -0.000 0.000 0.248 139 N C 1.269 176.765 175.510 -0.024 0.000 1.083 139 N CA 1.430 54.451 53.050 -0.048 0.000 0.703 139 N CB -1.328 37.147 38.487 -0.020 0.000 1.005 139 N HN 1.566 nan 8.380 nan 0.000 0.550 140 A N -0.236 122.550 122.820 -0.058 0.000 2.251 140 A HA 0.470 4.790 4.320 -0.000 0.000 0.209 140 A C 1.567 179.182 177.584 0.052 0.000 1.187 140 A CA 1.400 53.411 52.037 -0.044 0.000 0.823 140 A CB -0.141 18.754 19.000 -0.175 0.000 0.846 140 A HN 1.099 nan 8.150 nan 0.000 0.486 141 G N -0.017 108.827 108.800 0.073 0.000 2.569 141 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.259 141 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.259 141 G C 0.475 175.552 174.900 0.296 0.000 1.263 141 G CA 0.383 45.572 45.100 0.148 0.000 0.928 141 G HN 1.768 nan 8.290 nan 0.000 0.572 142 S N -0.246 115.588 115.700 0.224 0.000 2.589 142 S HA 0.542 5.012 4.470 -0.000 0.000 0.265 142 S C 0.459 175.157 174.600 0.163 0.000 1.342 142 S CA 0.386 58.696 58.200 0.183 0.000 1.005 142 S CB 0.942 64.200 63.200 0.097 0.000 0.909 142 S HN 0.815 nan 8.310 nan 0.000 0.555 143 R N 1.342 121.841 120.500 -0.002 0.000 2.204 143 R HA 0.349 4.689 4.340 -0.000 0.000 0.341 143 R C 0.517 176.747 176.300 -0.118 0.000 1.035 143 R CA -0.305 55.662 56.100 -0.222 0.000 0.887 143 R CB 0.399 30.559 30.300 -0.234 0.000 1.114 143 R HN 0.636 nan 8.270 nan 0.000 0.473 144 L N 1.387 122.548 121.223 -0.104 0.000 2.162 144 L HA 0.180 4.520 4.340 -0.000 0.000 0.205 144 L C 0.832 177.663 176.870 -0.066 0.000 1.086 144 L CA 0.625 55.434 54.840 -0.052 0.000 0.778 144 L CB 0.037 42.078 42.059 -0.030 0.000 0.928 144 L HN 0.614 nan 8.230 nan 0.000 0.446 145 A N -1.111 121.655 122.820 -0.090 0.000 2.604 145 A HA 0.610 4.930 4.320 -0.000 0.000 0.295 145 A C -1.126 176.404 177.584 -0.090 0.000 1.067 145 A CA -0.555 51.438 52.037 -0.072 0.000 0.683 145 A CB 1.244 20.215 19.000 -0.049 0.000 1.281 145 A HN 0.239 nan 8.150 nan 0.000 0.407 146 c N -0.907 117.649 118.600 -0.074 0.000 3.320 146 c HA 1.068 5.638 4.570 -0.000 0.000 0.335 146 c C 0.131 174.192 174.090 -0.048 0.000 1.430 146 c CA -0.064 56.217 56.329 -0.080 0.000 1.271 146 c CB 1.218 43.657 42.510 -0.118 0.000 1.609 146 c HN 2.483 nan 8.230 nan 0.000 0.457 147 G N -0.315 108.460 108.800 -0.041 0.000 2.646 147 G HA2 0.627 4.587 3.960 -0.000 0.000 0.291 147 G HA3 0.627 4.587 3.960 -0.000 0.000 0.291 147 G C -1.714 173.169 174.900 -0.029 0.000 1.445 147 G CA -0.466 44.618 45.100 -0.027 0.000 0.814 147 G HN 1.285 nan 8.290 nan 0.000 0.495 148 V N 1.001 120.897 119.914 -0.029 0.000 2.546 148 V HA 0.333 4.453 4.120 -0.000 0.000 0.284 148 V C 0.534 176.596 176.094 -0.052 0.000 1.050 148 V CA -0.423 61.851 62.300 -0.043 0.000 0.981 148 V CB 1.371 33.172 31.823 -0.037 0.000 0.990 148 V HN 0.545 nan 8.190 nan 0.000 0.474 149 I N 4.207 124.719 120.570 -0.097 0.000 2.436 149 I HA 0.415 4.585 4.170 -0.000 0.000 0.289 149 I C 0.957 176.994 176.117 -0.133 0.000 1.083 149 I CA 0.586 61.798 61.300 -0.147 0.000 1.372 149 I CB 0.548 38.353 38.000 -0.326 0.000 1.408 149 I HN 0.753 nan 8.210 nan 0.000 0.516 150 G N 6.579 115.330 108.800 -0.083 0.000 2.473 150 G HA2 0.669 4.629 3.960 -0.000 0.000 0.321 150 G HA3 0.669 4.629 3.960 -0.000 0.000 0.321 150 G C -0.462 174.409 174.900 -0.049 0.000 1.200 150 G CA -0.798 44.266 45.100 -0.060 0.000 0.963 150 G HN 0.460 nan 8.290 nan 0.000 0.483 151 I N 1.028 121.574 120.570 -0.040 0.000 2.648 151 I HA 0.350 4.520 4.170 -0.000 0.000 0.284 151 I C 0.872 176.987 176.117 -0.003 0.000 1.153 151 I CA 0.213 61.500 61.300 -0.021 0.000 1.426 151 I CB 1.164 39.154 38.000 -0.018 0.000 1.381 151 I HN 0.518 nan 8.210 nan 0.000 0.571 152 A N 6.052 128.880 122.820 0.014 0.000 2.386 152 A HA 0.503 4.823 4.320 -0.000 0.000 0.308 152 A C -0.466 177.136 177.584 0.030 0.000 1.128 152 A CA -0.604 51.446 52.037 0.022 0.000 0.789 152 A CB 1.515 20.532 19.000 0.029 0.000 1.325 152 A HN 0.714 nan 8.150 nan 0.000 0.437 153 Q N 0.000 119.818 119.800 0.030 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