REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1uxm_1_C DATA FIRST_RESID 1 DATA SEQUENCE ATKVVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.609 177.584 0.041 0.000 1.274 1 A CA 0.000 52.051 52.037 0.023 0.000 0.836 1 A CB 0.000 19.005 19.000 0.008 0.000 0.831 2 T N 0.041 114.625 114.554 0.051 0.000 2.788 2 T HA -0.019 4.331 4.350 0.000 0.000 0.268 2 T C 0.887 175.647 174.700 0.101 0.000 1.044 2 T CA 1.914 64.058 62.100 0.073 0.000 1.139 2 T CB -0.086 68.824 68.868 0.069 0.000 0.867 2 T HN 0.671 nan 8.240 nan 0.000 0.454 3 K N 1.268 121.721 120.400 0.089 0.000 2.426 3 K HA 0.537 4.858 4.320 0.000 0.000 0.254 3 K C -1.206 175.439 176.600 0.075 0.000 0.936 3 K CA -0.764 55.589 56.287 0.110 0.000 0.801 3 K CB 2.055 34.621 32.500 0.110 0.000 1.139 3 K HN 0.072 nan 8.250 nan 0.000 0.424 4 V N 1.164 121.135 119.914 0.094 0.000 3.102 4 V HA 0.847 4.968 4.120 0.000 0.000 0.312 4 V C -1.718 174.432 176.094 0.092 0.000 1.135 4 V CA -0.642 61.688 62.300 0.050 0.000 1.022 4 V CB 1.904 33.705 31.823 -0.037 0.000 1.056 4 V HN 0.558 nan 8.190 nan 0.000 0.436 5 V N 2.047 121.992 119.914 0.052 0.000 3.049 5 V HA 0.813 4.933 4.120 0.000 0.000 0.309 5 V C -1.117 175.011 176.094 0.058 0.000 1.148 5 V CA -0.026 62.308 62.300 0.056 0.000 0.990 5 V CB 1.914 33.730 31.823 -0.012 0.000 1.039 5 V HN 1.552 nan 8.190 nan 0.000 0.430 6 C N 5.352 124.706 119.300 0.090 0.000 2.481 6 C HA 0.775 5.235 4.460 0.000 0.000 0.324 6 C C -0.835 174.174 174.990 0.032 0.000 1.170 6 C CA -0.340 58.717 59.018 0.066 0.000 1.361 6 C CB 0.861 28.689 27.740 0.147 0.000 1.977 6 C HN 0.797 nan 8.230 nan 0.000 0.459 7 V N 7.669 127.586 119.914 0.006 0.000 2.333 7 V HA 0.353 4.474 4.120 0.000 0.000 0.274 7 V C 0.074 176.166 176.094 -0.005 0.000 1.028 7 V CA -0.218 62.079 62.300 -0.004 0.000 0.851 7 V CB 1.115 32.931 31.823 -0.013 0.000 1.000 7 V HN 0.737 nan 8.190 nan 0.000 0.456 8 L N 6.334 127.557 121.223 0.001 0.000 2.281 8 L HA 0.549 4.889 4.340 0.000 0.000 0.285 8 L C 0.205 177.065 176.870 -0.017 0.000 1.074 8 L CA -0.038 54.799 54.840 -0.005 0.000 0.817 8 L CB 0.665 42.733 42.059 0.015 0.000 1.168 8 L HN 0.601 nan 8.230 nan 0.000 0.434 9 K N 1.886 122.270 120.400 -0.026 0.000 2.509 9 K HA 0.854 5.174 4.320 0.000 0.000 0.266 9 K C -0.358 176.222 176.600 -0.033 0.000 0.987 9 K CA -0.828 55.443 56.287 -0.027 0.000 0.868 9 K CB 2.750 35.236 32.500 -0.023 0.000 1.421 9 K HN 0.685 nan 8.250 nan 0.000 0.444 10 G N -0.198 108.584 108.800 -0.030 0.000 2.650 10 G HA2 0.123 4.084 3.960 0.000 0.000 0.310 10 G HA3 0.123 4.084 3.960 0.000 0.000 0.310 10 G C -0.858 174.028 174.900 -0.023 0.000 1.270 10 G CA -0.378 44.703 45.100 -0.032 0.000 0.810 10 G HN 0.485 nan 8.290 nan 0.000 0.493 11 D N -0.273 120.115 120.400 -0.020 0.000 2.346 11 D HA 0.193 4.833 4.640 0.000 0.000 0.206 11 D C 1.465 177.758 176.300 -0.011 0.000 1.001 11 D CA 0.975 54.967 54.000 -0.014 0.000 0.871 11 D CB 0.722 41.516 40.800 -0.010 0.000 0.943 11 D HN 0.453 nan 8.370 nan 0.000 0.518 12 G N 0.962 109.754 108.800 -0.013 0.000 2.736 12 G HA2 0.314 4.274 3.960 0.000 0.000 0.229 12 G HA3 0.314 4.274 3.960 0.000 0.000 0.229 12 G C -1.652 173.239 174.900 -0.016 0.000 1.380 12 G CA -0.494 44.599 45.100 -0.011 0.000 1.040 12 G HN -0.090 nan 8.290 nan 0.000 0.568 13 P HA 0.147 nan 4.420 nan 0.000 0.249 13 P C 0.140 177.422 177.300 -0.028 0.000 1.229 13 P CA -0.075 63.014 63.100 -0.019 0.000 0.788 13 P CB 0.232 31.923 31.700 -0.015 0.000 1.072 14 V N 2.830 122.723 119.914 -0.036 0.000 2.479 14 V HA 0.108 4.229 4.120 0.000 0.000 0.281 14 V C 0.565 176.635 176.094 -0.040 0.000 1.031 14 V CA 0.377 62.647 62.300 -0.050 0.000 1.038 14 V CB -0.203 31.578 31.823 -0.069 0.000 0.981 14 V HN 0.324 nan 8.190 nan 0.000 0.478 15 Q N 4.199 123.976 119.800 -0.038 0.000 2.391 15 Q HA 0.836 5.176 4.340 0.000 0.000 0.279 15 Q C -0.575 175.410 176.000 -0.025 0.000 1.028 15 Q CA -0.743 55.044 55.803 -0.028 0.000 0.836 15 Q CB 2.758 31.482 28.738 -0.023 0.000 1.414 15 Q HN 0.758 nan 8.270 nan 0.000 0.397 16 G N 0.983 109.773 108.800 -0.017 0.000 2.495 16 G HA2 0.567 4.528 3.960 0.000 0.000 0.294 16 G HA3 0.567 4.528 3.960 0.000 0.000 0.294 16 G C -1.774 173.116 174.900 -0.016 0.000 1.397 16 G CA -0.871 44.219 45.100 -0.018 0.000 0.790 16 G HN 0.583 nan 8.290 nan 0.000 0.486 17 I N 0.747 121.297 120.570 -0.032 0.000 2.466 17 I HA 0.450 4.620 4.170 0.000 0.000 0.289 17 I C -0.906 175.154 176.117 -0.094 0.000 1.026 17 I CA -0.809 60.461 61.300 -0.050 0.000 1.078 17 I CB 2.077 40.039 38.000 -0.062 0.000 1.249 17 I HN 0.148 nan 8.210 nan 0.000 0.429 18 I N 5.074 125.595 120.570 -0.083 0.000 2.436 18 I HA 0.344 4.515 4.170 0.000 0.000 0.289 18 I C -0.512 175.448 176.117 -0.262 0.000 1.010 18 I CA -0.662 60.531 61.300 -0.179 0.000 1.098 18 I CB 1.647 39.637 38.000 -0.015 0.000 1.266 18 I HN 0.589 nan 8.210 nan 0.000 0.434 19 N N 5.757 124.071 118.700 -0.642 0.000 2.473 19 N HA 0.645 5.386 4.740 0.000 0.000 0.291 19 N C -1.315 173.790 175.510 -0.675 0.000 1.083 19 N CA -0.273 52.323 53.050 -0.757 0.000 0.951 19 N CB 1.370 38.825 38.487 -1.720 0.000 1.164 19 N HN 0.238 nan 8.380 nan 0.000 0.480 20 F N 0.297 120.088 119.950 -0.264 0.000 2.547 20 F HA 0.413 4.940 4.527 0.000 0.000 0.316 20 F C 0.058 175.924 175.800 0.111 0.000 1.121 20 F CA -0.759 57.240 58.000 -0.002 0.000 0.911 20 F CB 1.930 40.939 39.000 0.016 0.000 1.179 20 F HN 0.361 nan 8.300 nan 0.000 0.443 21 E N 2.513 122.975 120.200 0.436 0.000 2.292 21 E HA 0.371 4.721 4.350 0.000 0.000 0.272 21 E C -1.787 174.962 176.600 0.249 0.000 0.881 21 E CA -0.711 55.895 56.400 0.344 0.000 0.754 21 E CB 2.141 32.096 29.700 0.426 0.000 1.201 21 E HN 0.734 nan 8.360 nan 0.000 0.425 22 Q N 4.224 124.130 119.800 0.177 0.000 2.290 22 Q HA 0.284 4.625 4.340 0.000 0.000 0.269 22 Q C -0.164 175.893 176.000 0.095 0.000 1.016 22 Q CA -0.456 55.425 55.803 0.130 0.000 0.754 22 Q CB 1.320 30.129 28.738 0.119 0.000 1.247 22 Q HN 0.546 nan 8.270 nan 0.000 0.451 23 K N 1.780 122.226 120.400 0.077 0.000 2.186 23 K HA 0.021 4.341 4.320 0.000 0.000 0.202 23 K C -0.044 176.583 176.600 0.045 0.000 1.052 23 K CA 0.813 57.133 56.287 0.056 0.000 0.965 23 K CB 0.459 32.985 32.500 0.042 0.000 0.746 23 K HN 0.420 nan 8.250 nan 0.000 0.457 24 E N 0.417 120.644 120.200 0.045 0.000 2.288 24 E HA 0.103 4.454 4.350 0.000 0.000 0.268 24 E C -1.280 175.341 176.600 0.036 0.000 0.885 24 E CA -0.435 55.985 56.400 0.035 0.000 0.767 24 E CB 1.798 31.515 29.700 0.028 0.000 1.220 24 E HN 0.027 nan 8.360 nan 0.000 0.427 25 S N 3.675 119.391 115.700 0.028 0.000 2.563 25 S HA -0.015 4.455 4.470 0.000 0.000 0.294 25 S C 0.198 174.811 174.600 0.022 0.000 1.279 25 S CA 0.153 58.368 58.200 0.025 0.000 1.069 25 S CB -0.020 63.190 63.200 0.016 0.000 0.828 25 S HN 0.658 nan 8.310 nan 0.000 0.497 26 N N 1.375 120.090 118.700 0.025 0.000 2.678 26 N HA -0.135 4.605 4.740 0.000 0.000 0.250 26 N C 0.347 175.877 175.510 0.033 0.000 1.136 26 N CA 1.401 54.464 53.050 0.022 0.000 0.757 26 N CB -1.679 36.804 38.487 -0.007 0.000 1.135 26 N HN 0.932 nan 8.380 nan 0.000 0.565 27 G N -0.237 108.588 108.800 0.042 0.000 2.563 27 G HA2 0.497 4.457 3.960 0.000 0.000 0.283 27 G HA3 0.497 4.457 3.960 0.000 0.000 0.283 27 G C -2.351 172.587 174.900 0.065 0.000 1.309 27 G CA -0.781 44.346 45.100 0.046 0.000 1.022 27 G HN 0.041 nan 8.290 nan 0.000 0.501 28 P HA 0.179 nan 4.420 nan 0.000 0.269 28 P C -0.567 176.798 177.300 0.107 0.000 1.209 28 P CA -0.123 63.025 63.100 0.080 0.000 0.776 28 P CB 1.141 32.878 31.700 0.062 0.000 0.876 29 V N 3.545 123.543 119.914 0.140 0.000 2.417 29 V HA 0.261 4.381 4.120 0.000 0.000 0.291 29 V C 0.566 176.777 176.094 0.195 0.000 1.024 29 V CA -0.623 61.793 62.300 0.193 0.000 0.861 29 V CB 1.270 33.243 31.823 0.252 0.000 0.985 29 V HN 0.409 nan 8.190 nan 0.000 0.436 30 K N 3.436 123.964 120.400 0.214 0.000 2.234 30 K HA 0.665 4.986 4.320 0.000 0.000 0.282 30 K C -1.031 175.765 176.600 0.327 0.000 1.039 30 K CA -0.459 55.961 56.287 0.222 0.000 0.928 30 K CB 1.795 34.383 32.500 0.147 0.000 1.039 30 K HN 0.464 nan 8.250 nan 0.000 0.470 31 V N 3.939 123.983 119.914 0.216 0.000 2.443 31 V HA 0.520 4.640 4.120 0.000 0.000 0.293 31 V C -1.064 175.118 176.094 0.146 0.000 1.021 31 V CA -0.838 61.431 62.300 -0.051 0.000 0.848 31 V CB 0.331 32.043 31.823 -0.186 0.000 0.998 31 V HN 0.950 nan 8.190 nan 0.000 0.424 32 W N 3.518 124.687 121.300 -0.218 0.000 3.213 32 W HA 0.931 5.591 4.660 0.000 0.000 0.318 32 W C -0.198 176.251 176.519 -0.116 0.000 1.248 32 W CA -0.134 57.127 57.345 -0.139 0.000 1.187 32 W CB 1.401 30.810 29.460 -0.086 0.000 1.403 32 W HN 0.990 nan 8.180 nan 0.000 0.556 33 G N 0.534 109.307 108.800 -0.045 0.000 2.333 33 G HA2 0.460 4.420 3.960 0.000 0.000 0.288 33 G HA3 0.460 4.420 3.960 0.000 0.000 0.288 33 G C -1.662 173.204 174.900 -0.056 0.000 1.286 33 G CA -0.266 44.746 45.100 -0.147 0.000 0.865 33 G HN 1.345 nan 8.290 nan 0.000 0.506 34 S N -0.982 114.681 115.700 -0.062 0.000 2.536 34 S HA 0.809 5.280 4.470 0.000 0.000 0.287 34 S C -0.837 173.732 174.600 -0.052 0.000 1.101 34 S CA -0.720 57.452 58.200 -0.047 0.000 0.950 34 S CB 1.197 64.384 63.200 -0.021 0.000 1.056 34 S HN 0.784 nan 8.310 nan 0.000 0.481 35 I N 4.009 124.542 120.570 -0.062 0.000 2.509 35 I HA 0.517 4.687 4.170 0.000 0.000 0.293 35 I C -0.200 175.883 176.117 -0.057 0.000 1.020 35 I CA -0.805 60.462 61.300 -0.056 0.000 1.088 35 I CB 2.202 40.162 38.000 -0.067 0.000 1.267 35 I HN 0.759 nan 8.210 nan 0.000 0.430 36 K N 2.913 123.283 120.400 -0.050 0.000 2.352 36 K HA 0.819 5.139 4.320 0.000 0.000 0.240 36 K C 0.490 177.058 176.600 -0.054 0.000 1.017 36 K CA -0.417 55.842 56.287 -0.046 0.000 0.851 36 K CB 1.978 34.461 32.500 -0.030 0.000 1.261 36 K HN 0.737 nan 8.250 nan 0.000 0.451 37 G N -0.071 108.702 108.800 -0.044 0.000 2.143 37 G HA2 -0.172 3.788 3.960 0.000 0.000 0.249 37 G HA3 -0.172 3.788 3.960 0.000 0.000 0.249 37 G C -0.496 174.368 174.900 -0.061 0.000 0.981 37 G CA 0.031 45.106 45.100 -0.041 0.000 0.665 37 G HN 0.262 nan 8.290 nan 0.000 0.528 38 L N 1.703 122.872 121.223 -0.090 0.000 2.399 38 L HA 0.631 4.971 4.340 0.000 0.000 0.266 38 L C 1.565 178.431 176.870 -0.006 0.000 1.114 38 L CA -0.025 54.723 54.840 -0.152 0.000 0.804 38 L CB 0.890 42.775 42.059 -0.290 0.000 1.146 38 L HN 0.415 nan 8.230 nan 0.000 0.451 39 T N -0.881 113.735 114.554 0.102 0.000 2.919 39 T HA 0.165 4.515 4.350 0.000 0.000 0.302 39 T C 0.240 175.079 174.700 0.232 0.000 1.031 39 T CA -0.754 61.446 62.100 0.166 0.000 1.127 39 T CB 0.420 69.393 68.868 0.176 0.000 0.952 39 T HN 0.571 nan 8.240 nan 0.000 0.540 40 E N 1.163 121.432 120.200 0.116 0.000 2.502 40 E HA 0.374 4.725 4.350 0.000 0.000 0.261 40 E C 0.801 177.442 176.600 0.068 0.000 0.974 40 E CA 0.799 57.250 56.400 0.086 0.000 0.936 40 E CB -0.522 29.204 29.700 0.043 0.000 0.926 40 E HN 1.122 nan 8.360 nan 0.000 0.459 41 G N 2.325 111.155 108.800 0.050 0.000 2.318 41 G HA2 -0.106 3.854 3.960 0.000 0.000 0.367 41 G HA3 -0.106 3.854 3.960 0.000 0.000 0.367 41 G C -1.534 173.318 174.900 -0.080 0.000 1.260 41 G CA -0.595 44.487 45.100 -0.030 0.000 1.055 41 G HN 0.464 nan 8.290 nan 0.000 0.484 42 L N 1.865 122.977 121.223 -0.186 0.000 2.326 42 L HA 0.639 4.979 4.340 0.000 0.000 0.278 42 L C 0.264 176.878 176.870 -0.426 0.000 1.092 42 L CA -0.368 54.371 54.840 -0.168 0.000 0.810 42 L CB 1.099 43.107 42.059 -0.084 0.000 1.153 42 L HN 0.601 nan 8.230 nan 0.000 0.439 43 H N 1.496 120.588 119.070 0.036 0.000 2.759 43 H HA 0.368 4.924 4.556 0.000 0.000 0.354 43 H C 0.076 175.460 175.328 0.093 0.000 1.074 43 H CA -0.784 55.307 56.048 0.072 0.000 1.226 43 H CB 1.869 31.669 29.762 0.064 0.000 1.648 43 H HN 0.731 nan 8.280 nan 0.000 0.529 44 G N 1.709 110.635 108.800 0.209 0.000 2.414 44 G HA2 0.184 4.144 3.960 0.000 0.000 0.236 44 G HA3 0.184 4.144 3.960 0.000 0.000 0.236 44 G C -0.928 174.006 174.900 0.057 0.000 1.293 44 G CA 0.166 45.318 45.100 0.087 0.000 0.869 44 G HN 0.405 nan 8.290 nan 0.000 0.556 45 F N 2.671 122.343 119.950 -0.463 0.000 2.671 45 F HA 0.510 5.037 4.527 0.000 0.000 0.332 45 F C -0.481 175.165 175.800 -0.256 0.000 1.189 45 F CA -0.847 57.009 58.000 -0.240 0.000 0.988 45 F CB 1.141 40.108 39.000 -0.055 0.000 1.258 45 F HN 0.654 nan 8.300 nan 0.000 0.471 46 H N 2.773 121.798 119.070 -0.076 0.000 2.980 46 H HA 0.647 5.204 4.556 0.000 0.000 0.367 46 H C -1.374 173.896 175.328 -0.096 0.000 1.206 46 H CA -1.435 54.541 56.048 -0.119 0.000 1.126 46 H CB 2.167 31.780 29.762 -0.248 0.000 1.838 46 H HN 0.238 nan 8.280 nan 0.000 0.552 47 V N 2.718 122.663 119.914 0.051 0.000 2.383 47 V HA 0.119 4.239 4.120 0.000 0.000 0.275 47 V C 0.122 176.278 176.094 0.103 0.000 1.036 47 V CA -0.367 61.966 62.300 0.055 0.000 0.889 47 V CB 0.236 32.081 31.823 0.036 0.000 0.985 47 V HN 0.701 nan 8.190 nan 0.000 0.459 48 H N 2.738 121.804 119.070 -0.006 0.000 2.496 48 H HA 0.220 4.776 4.556 0.001 0.000 0.342 48 H C 0.881 176.146 175.328 -0.105 0.000 1.170 48 H CA -0.387 55.676 56.048 0.024 0.000 1.274 48 H CB 2.252 32.059 29.762 0.075 0.000 1.538 48 H HN 0.753 nan 8.280 nan 0.000 0.542 49 E N 1.966 122.094 120.200 -0.121 0.000 2.051 49 E HA -0.118 4.233 4.350 0.000 0.000 0.192 49 E C -0.465 175.844 176.600 -0.484 0.000 0.991 49 E CA 1.101 57.244 56.400 -0.428 0.000 0.799 49 E CB 0.240 29.465 29.700 -0.791 0.000 0.748 49 E HN 0.259 nan 8.360 nan 0.000 0.449 50 F N -0.678 119.281 119.950 0.014 0.000 2.443 50 F HA 0.429 4.956 4.527 0.000 0.000 0.335 50 F C 0.987 176.760 175.800 -0.045 0.000 1.104 50 F CA -0.755 57.229 58.000 -0.027 0.000 1.013 50 F CB 1.725 40.722 39.000 -0.005 0.000 1.136 50 F HN -0.121 nan 8.300 nan 0.000 0.470 51 G N 1.057 109.931 108.800 0.122 0.000 3.574 51 G HA2 0.071 4.032 3.960 0.000 0.000 0.262 51 G HA3 0.071 4.032 3.960 0.000 0.000 0.262 51 G C -0.735 174.188 174.900 0.038 0.000 1.231 51 G CA -0.122 44.996 45.100 0.031 0.000 1.608 51 G HN 0.514 nan 8.290 nan 0.000 0.628 52 D N 0.301 120.746 120.400 0.074 0.000 2.414 52 D HA 0.128 4.769 4.640 0.000 0.000 0.232 52 D C 0.092 176.404 176.300 0.020 0.000 1.070 52 D CA -0.713 53.304 54.000 0.028 0.000 0.839 52 D CB 1.210 42.013 40.800 0.005 0.000 1.079 52 D HN 0.093 nan 8.370 nan 0.000 0.521 53 N N 2.088 120.786 118.700 -0.003 0.000 2.275 53 N HA -0.028 4.712 4.740 0.000 0.000 0.236 53 N C 1.179 176.680 175.510 -0.014 0.000 1.154 53 N CA 0.211 53.255 53.050 -0.010 0.000 0.866 53 N CB 0.327 38.804 38.487 -0.017 0.000 1.093 53 N HN 0.346 nan 8.380 nan 0.000 0.515 54 T N -3.429 111.115 114.554 -0.016 0.000 2.881 54 T HA -0.005 4.346 4.350 0.000 0.000 0.270 54 T C 1.021 175.711 174.700 -0.016 0.000 1.068 54 T CA 0.969 63.057 62.100 -0.020 0.000 1.131 54 T CB -0.100 68.751 68.868 -0.028 0.000 0.871 54 T HN 0.170 nan 8.240 nan 0.000 0.479 55 A N 0.561 123.374 122.820 -0.011 0.000 3.214 55 A HA 0.746 5.066 4.320 0.000 0.000 0.304 55 A C 1.149 178.729 177.584 -0.008 0.000 0.969 55 A CA -0.083 51.950 52.037 -0.008 0.000 0.986 55 A CB -0.654 18.344 19.000 -0.004 0.000 1.073 55 A HN 1.093 nan 8.150 nan 0.000 0.487 56 G N -0.363 108.429 108.800 -0.013 0.000 2.566 56 G HA2 -0.357 3.603 3.960 0.000 0.000 0.280 56 G HA3 -0.357 3.603 3.960 0.000 0.000 0.280 56 G C 1.132 176.017 174.900 -0.025 0.000 1.225 56 G CA 0.252 45.340 45.100 -0.020 0.000 0.966 56 G HN 0.939 nan 8.290 nan 0.000 0.560 57 c N 0.302 118.878 118.600 -0.040 0.000 2.448 57 c HA 0.150 4.720 4.570 0.000 0.000 0.280 57 c C 3.155 177.216 174.090 -0.048 0.000 1.398 57 c CA 1.778 58.065 56.329 -0.070 0.000 1.774 57 c CB -1.504 40.939 42.510 -0.111 0.000 1.888 57 c HN 0.832 nan 8.230 nan 0.000 0.519 58 T N 1.677 116.224 114.554 -0.011 0.000 2.759 58 T HA -0.153 4.198 4.350 0.000 0.000 0.269 58 T C 1.864 176.597 174.700 0.054 0.000 1.042 58 T CA 2.030 64.144 62.100 0.023 0.000 1.140 58 T CB -0.355 68.528 68.868 0.024 0.000 0.864 58 T HN 0.763 nan 8.240 nan 0.000 0.455 59 S N 1.342 117.067 115.700 0.043 0.000 2.607 59 S HA 0.292 4.762 4.470 0.000 0.000 0.224 59 S C 2.139 176.826 174.600 0.145 0.000 0.969 59 S CA 0.404 58.643 58.200 0.065 0.000 0.927 59 S CB -0.326 62.885 63.200 0.017 0.000 0.772 59 S HN 0.492 nan 8.310 nan 0.000 0.533 60 A N 1.522 124.419 122.820 0.129 0.000 2.121 60 A HA 0.481 4.801 4.320 0.000 0.000 0.218 60 A C 1.604 179.379 177.584 0.318 0.000 1.154 60 A CA 0.746 52.895 52.037 0.186 0.000 0.679 60 A CB -1.251 17.768 19.000 0.032 0.000 0.795 60 A HN 1.418 nan 8.150 nan 0.000 0.458 61 G N -1.041 107.954 108.800 0.324 0.000 2.632 61 G HA2 -0.141 3.819 3.960 0.000 0.000 0.224 61 G HA3 -0.141 3.819 3.960 0.000 0.000 0.224 61 G C -2.521 172.540 174.900 0.269 0.000 1.341 61 G CA -0.205 45.092 45.100 0.328 0.000 0.880 61 G HN 0.496 nan 8.290 nan 0.000 0.566 62 P HA 0.309 nan 4.420 nan 0.000 0.312 62 P C -0.183 177.010 177.300 -0.178 0.000 1.308 62 P CA -0.483 62.584 63.100 -0.056 0.000 0.743 62 P CB 0.386 31.998 31.700 -0.146 0.000 1.364 63 H N -1.374 117.397 119.070 -0.498 0.000 2.732 63 H HA 0.094 4.650 4.556 0.000 0.000 0.351 63 H C -0.034 175.081 175.328 -0.356 0.000 1.090 63 H CA -0.682 55.043 56.048 -0.538 0.000 1.431 63 H CB 0.045 29.503 29.762 -0.506 0.000 1.447 63 H HN 0.258 nan 8.280 nan 0.000 0.582 64 F N 3.500 123.307 119.950 -0.239 0.000 2.557 64 F HA -0.033 4.494 4.527 0.000 0.000 0.384 64 F C 0.167 175.835 175.800 -0.221 0.000 1.057 64 F CA -0.391 57.469 58.000 -0.233 0.000 1.169 64 F CB -0.197 38.698 39.000 -0.175 0.000 1.070 64 F HN 0.504 nan 8.300 nan 0.000 0.554 65 N N 7.863 126.280 118.700 -0.473 0.000 2.673 65 N HA 0.305 5.045 4.740 0.000 0.000 0.265 65 N C -2.213 173.058 175.510 -0.399 0.000 1.709 65 N CA -1.329 51.448 53.050 -0.456 0.000 0.792 65 N CB 0.567 38.812 38.487 -0.404 0.000 1.286 65 N HN 0.261 nan 8.380 nan 0.000 0.506 66 P HA -0.044 nan 4.420 nan 0.000 0.226 66 P C 0.823 178.022 177.300 -0.167 0.000 1.153 66 P CA 0.696 63.613 63.100 -0.304 0.000 0.777 66 P CB 0.560 32.064 31.700 -0.328 0.000 0.794 67 L N -1.091 120.019 121.223 -0.188 0.000 2.592 67 L HA 0.140 4.480 4.340 0.000 0.000 0.227 67 L C 0.497 177.334 176.870 -0.055 0.000 1.127 67 L CA 0.031 54.822 54.840 -0.082 0.000 0.884 67 L CB -0.592 41.427 42.059 -0.067 0.000 1.065 67 L HN -0.153 nan 8.230 nan 0.000 0.457 68 S N 0.811 116.471 115.700 -0.066 0.000 3.783 68 S HA -0.136 4.335 4.470 0.000 0.000 0.360 68 S C 0.383 174.987 174.600 0.007 0.000 1.006 68 S CA 0.532 58.716 58.200 -0.027 0.000 1.115 68 S CB -1.081 62.107 63.200 -0.020 0.000 0.893 68 S HN 0.453 nan 8.310 nan 0.000 0.475 69 R N 0.566 121.089 120.500 0.039 0.000 2.810 69 R HA 0.548 4.888 4.340 0.000 0.000 0.245 69 R C 0.341 176.676 176.300 0.059 0.000 1.168 69 R CA -0.906 55.208 56.100 0.023 0.000 1.096 69 R CB 0.720 31.004 30.300 -0.026 0.000 1.259 69 R HN 0.196 nan 8.270 nan 0.000 0.518 70 K N 0.541 120.909 120.400 -0.053 0.000 2.090 70 K HA 0.140 4.460 4.320 0.000 0.000 0.250 70 K C -0.133 176.197 176.600 -0.449 0.000 1.004 70 K CA -0.594 55.627 56.287 -0.111 0.000 0.919 70 K CB 0.514 32.973 32.500 -0.068 0.000 1.045 70 K HN 0.429 nan 8.250 nan 0.000 0.471 71 H N -0.501 118.167 119.070 -0.671 0.000 2.897 71 H HA 0.213 4.769 4.556 0.001 0.000 0.347 71 H C 0.009 175.128 175.328 -0.349 0.000 1.068 71 H CA 1.201 56.781 56.048 -0.780 0.000 1.426 71 H CB 0.493 30.048 29.762 -0.344 0.000 1.410 71 H HN 0.668 nan 8.280 nan 0.000 0.597 72 G N 1.810 110.084 108.800 -0.877 0.000 2.827 72 G HA2 0.505 4.466 3.960 0.000 0.000 0.296 72 G HA3 0.505 4.466 3.960 0.000 0.000 0.296 72 G C -0.381 174.234 174.900 -0.475 0.000 1.362 72 G CA -0.527 44.285 45.100 -0.478 0.000 0.809 72 G HN 0.887 nan 8.290 nan 0.000 0.522 73 G N -0.855 107.825 108.800 -0.201 0.000 2.528 73 G HA2 0.552 4.512 3.960 0.000 0.000 0.289 73 G HA3 0.552 4.512 3.960 0.000 0.000 0.289 73 G C -0.977 173.882 174.900 -0.070 0.000 1.192 73 G CA -0.908 44.138 45.100 -0.091 0.000 0.921 73 G HN 0.347 nan 8.290 nan 0.000 0.512 74 P HA -0.053 nan 4.420 nan 0.000 0.220 74 P C 1.132 178.434 177.300 0.003 0.000 1.148 74 P CA 1.090 64.196 63.100 0.011 0.000 0.803 74 P CB 0.310 32.046 31.700 0.060 0.000 0.782 75 K N -0.583 119.817 120.400 -0.001 0.000 2.366 75 K HA 0.011 4.331 4.320 0.000 0.000 0.198 75 K C 0.460 177.050 176.600 -0.017 0.000 1.044 75 K CA 0.355 56.640 56.287 -0.002 0.000 0.973 75 K CB -0.161 32.340 32.500 0.002 0.000 0.767 75 K HN 0.239 nan 8.250 nan 0.000 0.475 76 D N 1.210 121.588 120.400 -0.038 0.000 2.304 76 D HA 0.010 4.650 4.640 0.000 0.000 0.250 76 D C 0.544 176.814 176.300 -0.049 0.000 1.107 76 D CA 0.132 54.102 54.000 -0.049 0.000 0.885 76 D CB 1.529 42.282 40.800 -0.079 0.000 1.192 76 D HN 0.053 nan 8.370 nan 0.000 0.436 77 E N 0.496 120.673 120.200 -0.037 0.000 2.152 77 E HA -0.157 4.193 4.350 0.000 0.000 0.192 77 E C 0.182 176.751 176.600 -0.051 0.000 0.983 77 E CA 0.661 57.042 56.400 -0.033 0.000 0.818 77 E CB 0.261 29.950 29.700 -0.019 0.000 0.758 77 E HN 0.277 nan 8.360 nan 0.000 0.467 78 E N 1.168 121.329 120.200 -0.065 0.000 1.865 78 E HA 0.056 4.406 4.350 0.000 0.000 0.269 78 E C -0.819 175.691 176.600 -0.150 0.000 1.177 78 E CA -0.105 56.242 56.400 -0.089 0.000 0.932 78 E CB -0.063 29.590 29.700 -0.078 0.000 1.066 78 E HN 0.089 nan 8.360 nan 0.000 0.405 79 R N 1.287 121.686 120.500 -0.168 0.000 2.733 79 R HA 0.453 4.793 4.340 0.000 0.000 0.272 79 R C -1.060 175.121 176.300 -0.198 0.000 1.029 79 R CA -0.833 55.105 56.100 -0.269 0.000 0.888 79 R CB 0.476 30.648 30.300 -0.214 0.000 1.251 79 R HN 0.309 nan 8.270 nan 0.000 0.464 80 H N -0.259 118.716 119.070 -0.158 0.000 2.551 80 H HA 0.155 4.711 4.556 0.000 0.000 0.358 80 H C 0.854 176.053 175.328 -0.215 0.000 1.151 80 H CA -0.526 55.420 56.048 -0.169 0.000 1.374 80 H CB 1.560 31.277 29.762 -0.075 0.000 1.473 80 H HN 0.294 nan 8.280 nan 0.000 0.574 81 V N 2.474 122.252 119.914 -0.227 0.000 2.324 81 V HA -0.247 3.873 4.120 0.000 0.000 0.250 81 V C 2.351 178.411 176.094 -0.057 0.000 1.060 81 V CA 2.353 64.485 62.300 -0.282 0.000 1.042 81 V CB -0.784 30.626 31.823 -0.688 0.000 0.650 81 V HN 1.090 nan 8.190 nan 0.000 0.450 82 G N -0.482 108.313 108.800 -0.008 0.000 2.708 82 G HA2 -0.113 3.847 3.960 0.000 0.000 0.210 82 G HA3 -0.113 3.847 3.960 0.000 0.000 0.210 82 G C 0.240 175.146 174.900 0.009 0.000 1.141 82 G CA 0.125 45.255 45.100 0.051 0.000 0.788 82 G HN 0.488 nan 8.290 nan 0.000 0.531 83 D N 0.701 121.109 120.400 0.014 0.000 2.453 83 D HA 0.223 4.864 4.640 0.000 0.000 0.223 83 D C 1.089 177.460 176.300 0.118 0.000 1.183 83 D CA -0.097 53.923 54.000 0.033 0.000 0.933 83 D CB 1.172 41.884 40.800 -0.148 0.000 1.038 83 D HN 0.120 nan 8.370 nan 0.000 0.513 84 L N 1.246 122.607 121.223 0.231 0.000 2.653 84 L HA 0.230 4.570 4.340 0.000 0.000 0.231 84 L C 1.522 178.564 176.870 0.288 0.000 1.153 84 L CA -0.218 54.776 54.840 0.256 0.000 0.933 84 L CB -0.347 41.895 42.059 0.305 0.000 1.175 84 L HN 0.524 nan 8.230 nan 0.000 0.473 85 G N 0.800 109.771 108.800 0.284 0.000 2.498 85 G HA2 -0.250 3.711 3.960 0.000 0.000 0.251 85 G HA3 -0.250 3.711 3.960 0.000 0.000 0.251 85 G C -0.280 174.753 174.900 0.223 0.000 1.170 85 G CA -0.457 44.779 45.100 0.226 0.000 0.944 85 G HN 0.271 nan 8.290 nan 0.000 0.567 86 N N -0.104 118.682 118.700 0.143 0.000 2.362 86 N HA 0.687 5.427 4.740 0.000 0.000 0.299 86 N C 0.079 175.599 175.510 0.017 0.000 1.170 86 N CA 0.293 53.402 53.050 0.098 0.000 0.825 86 N CB 2.060 40.584 38.487 0.063 0.000 1.299 86 N HN 1.345 nan 8.380 nan 0.000 0.502 87 V N -1.959 117.936 119.914 -0.031 0.000 3.046 87 V HA 0.747 4.867 4.120 0.000 0.000 0.316 87 V C -0.129 175.951 176.094 -0.022 0.000 1.104 87 V CA -0.521 61.693 62.300 -0.144 0.000 1.006 87 V CB 1.720 33.290 31.823 -0.422 0.000 1.058 87 V HN 0.546 nan 8.190 nan 0.000 0.440 88 T N 2.552 117.086 114.554 -0.033 0.000 2.786 88 T HA 0.782 5.132 4.350 0.000 0.000 0.283 88 T C -0.060 174.656 174.700 0.027 0.000 0.992 88 T CA 0.096 62.205 62.100 0.014 0.000 0.954 88 T CB 1.232 70.095 68.868 -0.007 0.000 0.934 88 T HN 1.338 nan 8.240 nan 0.000 0.440 89 A N 3.347 126.221 122.820 0.090 0.000 2.301 89 A HA 0.656 4.976 4.320 0.000 0.000 0.312 89 A C 0.307 177.917 177.584 0.043 0.000 1.182 89 A CA -0.868 51.207 52.037 0.064 0.000 0.826 89 A CB 0.328 19.394 19.000 0.110 0.000 1.134 89 A HN 0.868 nan 8.150 nan 0.000 0.501 90 D N 1.245 121.657 120.400 0.020 0.000 2.414 90 D HA 0.187 4.828 4.640 0.000 0.000 0.259 90 D C 0.754 177.065 176.300 0.018 0.000 1.269 90 D CA -0.284 53.725 54.000 0.014 0.000 1.028 90 D CB 0.384 41.187 40.800 0.004 0.000 1.093 90 D HN 0.360 nan 8.370 nan 0.000 0.545 91 K N -1.033 119.375 120.400 0.013 0.000 2.442 91 K HA -0.013 4.307 4.320 0.000 0.000 0.198 91 K C 0.483 177.091 176.600 0.012 0.000 1.042 91 K CA 1.038 57.334 56.287 0.014 0.000 0.958 91 K CB -0.199 32.307 32.500 0.010 0.000 0.766 91 K HN 0.257 nan 8.250 nan 0.000 0.474 92 D N 0.478 120.883 120.400 0.008 0.000 2.340 92 D HA 0.100 4.740 4.640 0.000 0.000 0.220 92 D C 0.719 177.020 176.300 0.002 0.000 1.039 92 D CA 0.823 54.826 54.000 0.004 0.000 0.866 92 D CB 0.450 41.250 40.800 0.001 0.000 0.913 92 D HN 0.465 nan 8.370 nan 0.000 0.523 93 G N 0.499 109.303 108.800 0.007 0.000 2.132 93 G HA2 -0.255 3.705 3.960 0.000 0.000 0.234 93 G HA3 -0.255 3.705 3.960 0.000 0.000 0.234 93 G C 0.199 175.088 174.900 -0.017 0.000 0.989 93 G CA 0.081 45.181 45.100 0.001 0.000 0.676 93 G HN 0.265 nan 8.290 nan 0.000 0.522 94 V N 0.453 120.360 119.914 -0.011 0.000 2.417 94 V HA 0.813 4.933 4.120 0.000 0.000 0.291 94 V C 0.455 176.534 176.094 -0.024 0.000 1.024 94 V CA -0.256 62.030 62.300 -0.023 0.000 0.861 94 V CB 1.751 33.565 31.823 -0.017 0.000 0.985 94 V HN 1.185 nan 8.190 nan 0.000 0.436 95 A N 3.296 126.089 122.820 -0.045 0.000 2.267 95 A HA 0.603 4.923 4.320 0.000 0.000 0.315 95 A C -0.469 177.070 177.584 -0.074 0.000 1.297 95 A CA -0.593 51.408 52.037 -0.059 0.000 0.865 95 A CB 0.240 19.189 19.000 -0.085 0.000 1.165 95 A HN 0.751 nan 8.150 nan 0.000 0.513 96 D N 2.676 123.042 120.400 -0.056 0.000 2.365 96 D HA 0.291 4.932 4.640 0.000 0.000 0.237 96 D C -0.120 176.139 176.300 -0.068 0.000 1.190 96 D CA 0.313 54.287 54.000 -0.044 0.000 0.867 96 D CB 1.477 42.268 40.800 -0.016 0.000 1.050 96 D HN 0.205 nan 8.370 nan 0.000 0.491 97 V N 1.995 121.850 119.914 -0.098 0.000 2.498 97 V HA 0.339 4.459 4.120 0.000 0.000 0.279 97 V C 0.567 176.645 176.094 -0.026 0.000 1.048 97 V CA -0.104 62.104 62.300 -0.155 0.000 0.967 97 V CB 1.477 33.118 31.823 -0.303 0.000 0.988 97 V HN 0.471 nan 8.190 nan 0.000 0.473 98 S N 5.841 121.526 115.700 -0.025 0.000 2.680 98 S HA 0.669 5.139 4.470 0.000 0.000 0.262 98 S C -1.116 173.496 174.600 0.020 0.000 1.138 98 S CA -0.422 57.803 58.200 0.041 0.000 1.072 98 S CB 0.284 63.499 63.200 0.025 0.000 1.097 98 S HN 0.559 nan 8.310 nan 0.000 0.468 99 I N 3.042 123.643 120.570 0.051 0.000 2.730 99 I HA 0.513 4.683 4.170 0.000 0.000 0.298 99 I C -0.456 175.711 176.117 0.084 0.000 1.089 99 I CA -0.639 60.698 61.300 0.063 0.000 1.041 99 I CB 2.318 40.374 38.000 0.094 0.000 1.235 99 I HN 0.571 nan 8.210 nan 0.000 0.423 100 E N 4.098 124.343 120.200 0.075 0.000 2.199 100 E HA 0.431 4.781 4.350 0.000 0.000 0.265 100 E C -1.866 174.790 176.600 0.093 0.000 0.882 100 E CA -0.521 55.929 56.400 0.083 0.000 0.759 100 E CB 2.023 31.755 29.700 0.053 0.000 1.148 100 E HN 0.560 nan 8.360 nan 0.000 0.412 101 D N 1.712 122.182 120.400 0.117 0.000 2.879 101 D HA 0.301 4.942 4.640 0.000 0.000 0.236 101 D C -0.722 175.648 176.300 0.117 0.000 1.171 101 D CA -0.473 53.598 54.000 0.118 0.000 0.868 101 D CB 2.023 42.913 40.800 0.148 0.000 1.598 101 D HN 0.216 nan 8.370 nan 0.000 0.497 102 S N 1.311 117.070 115.700 0.097 0.000 2.593 102 S HA 0.127 4.597 4.470 0.000 0.000 0.236 102 S C 1.109 175.775 174.600 0.111 0.000 0.991 102 S CA -0.281 57.975 58.200 0.094 0.000 0.963 102 S CB 0.611 63.851 63.200 0.067 0.000 0.865 102 S HN 0.386 nan 8.310 nan 0.000 0.488 103 V N 1.963 121.952 119.914 0.126 0.000 2.521 103 V HA 0.230 4.350 4.120 0.000 0.000 0.239 103 V C 1.103 177.330 176.094 0.222 0.000 1.053 103 V CA 0.324 62.721 62.300 0.162 0.000 1.073 103 V CB -0.292 31.585 31.823 0.090 0.000 0.746 103 V HN 0.586 nan 8.190 nan 0.000 0.476 104 I N -0.712 119.963 120.570 0.176 0.000 2.993 104 I HA 0.384 4.554 4.170 0.000 0.000 0.286 104 I C 0.139 176.379 176.117 0.206 0.000 1.215 104 I CA 0.679 62.103 61.300 0.208 0.000 1.393 104 I CB 0.590 38.711 38.000 0.202 0.000 1.371 104 I HN 0.189 nan 8.210 nan 0.000 0.602 105 S N 3.026 118.843 115.700 0.194 0.000 2.607 105 S HA 0.536 5.006 4.470 0.000 0.000 0.273 105 S C -0.108 174.545 174.600 0.089 0.000 1.148 105 S CA -0.911 57.373 58.200 0.141 0.000 0.833 105 S CB 1.635 64.912 63.200 0.129 0.000 1.130 105 S HN 0.701 nan 8.310 nan 0.000 0.470 106 L N 2.475 123.737 121.223 0.065 0.000 2.741 106 L HA 0.366 4.706 4.340 0.000 0.000 0.237 106 L C 0.340 177.221 176.870 0.020 0.000 1.178 106 L CA -0.037 54.816 54.840 0.022 0.000 0.973 106 L CB -0.172 41.908 42.059 0.035 0.000 1.255 106 L HN 0.690 nan 8.230 nan 0.000 0.498 107 S N -1.876 113.846 115.700 0.038 0.000 2.611 107 S HA 0.788 5.258 4.470 0.000 0.000 0.268 107 S C -0.096 174.530 174.600 0.044 0.000 1.156 107 S CA -0.113 58.105 58.200 0.030 0.000 0.817 107 S CB 1.926 65.139 63.200 0.023 0.000 1.122 107 S HN 0.340 nan 8.310 nan 0.000 0.466 108 G N 1.432 110.253 108.800 0.035 0.000 2.698 108 G HA2 -0.168 3.792 3.960 0.000 0.000 0.233 108 G HA3 -0.168 3.792 3.960 0.000 0.000 0.233 108 G C -0.015 174.936 174.900 0.084 0.000 1.352 108 G CA 0.531 45.653 45.100 0.037 0.000 0.879 108 G HN 0.832 nan 8.290 nan 0.000 0.567 109 D N -0.292 120.154 120.400 0.077 0.000 2.182 109 D HA -0.054 4.587 4.640 0.000 0.000 0.201 109 D C 1.748 178.290 176.300 0.403 0.000 0.986 109 D CA 1.706 55.816 54.000 0.182 0.000 0.847 109 D CB -0.224 40.654 40.800 0.130 0.000 0.942 109 D HN 0.654 nan 8.370 nan 0.000 0.467 110 H N -1.078 118.084 119.070 0.153 0.000 2.519 110 H HA 0.194 4.751 4.556 0.000 0.000 0.289 110 H C 0.358 175.868 175.328 0.304 0.000 1.040 110 H CA -0.889 55.309 56.048 0.251 0.000 1.165 110 H CB 0.240 30.070 29.762 0.114 0.000 1.462 110 H HN 0.027 nan 8.280 nan 0.000 0.555 111 C N 2.495 121.960 119.300 0.274 0.000 2.590 111 C HA -0.001 4.459 4.460 0.000 0.000 0.411 111 C C 2.029 176.970 174.990 -0.082 0.000 1.420 111 C CA -0.148 58.921 59.018 0.085 0.000 1.643 111 C CB -1.330 26.424 27.740 0.024 0.000 2.528 111 C HN 0.691 nan 8.230 nan 0.000 0.606 112 I N 4.534 125.019 120.570 -0.142 0.000 3.956 112 I HA 0.343 4.513 4.170 0.000 0.000 0.333 112 I C 0.467 176.389 176.117 -0.324 0.000 1.302 112 I CA -0.184 60.924 61.300 -0.319 0.000 1.122 112 I CB -0.373 37.462 38.000 -0.274 0.000 1.013 112 I HN 0.471 nan 8.210 nan 0.000 0.405 113 I N 3.628 124.056 120.570 -0.237 0.000 2.683 113 I HA 0.116 4.286 4.170 0.000 0.000 0.286 113 I C 1.524 177.531 176.117 -0.182 0.000 1.175 113 I CA 1.357 62.536 61.300 -0.200 0.000 1.429 113 I CB 0.295 38.219 38.000 -0.128 0.000 1.371 113 I HN 0.555 nan 8.210 nan 0.000 0.569 114 G N 4.888 113.592 108.800 -0.161 0.000 2.159 114 G HA2 -0.241 3.719 3.960 0.000 0.000 0.256 114 G HA3 -0.241 3.719 3.960 0.000 0.000 0.256 114 G C 0.429 175.247 174.900 -0.137 0.000 0.977 114 G CA -0.174 44.853 45.100 -0.121 0.000 0.652 114 G HN 0.633 nan 8.290 nan 0.000 0.531 115 R N -0.698 119.679 120.500 -0.205 0.000 2.730 115 R HA 0.708 5.048 4.340 0.000 0.000 0.228 115 R C -0.476 175.738 176.300 -0.143 0.000 1.312 115 R CA -0.313 55.662 56.100 -0.208 0.000 1.093 115 R CB 0.598 30.671 30.300 -0.379 0.000 1.583 115 R HN 0.118 nan 8.270 nan 0.000 0.535 116 T N 1.578 116.075 114.554 -0.094 0.000 2.792 116 T HA 0.301 4.652 4.350 0.000 0.000 0.280 116 T C -0.948 173.717 174.700 -0.058 0.000 0.990 116 T CA -0.605 61.457 62.100 -0.064 0.000 0.960 116 T CB 1.181 70.030 68.868 -0.032 0.000 0.939 116 T HN 0.158 nan 8.240 nan 0.000 0.439 117 L N 5.207 126.381 121.223 -0.082 0.000 2.292 117 L HA 0.679 5.019 4.340 0.000 0.000 0.284 117 L C -0.929 175.861 176.870 -0.133 0.000 1.065 117 L CA -0.114 54.661 54.840 -0.108 0.000 0.806 117 L CB 0.795 42.814 42.059 -0.067 0.000 1.175 117 L HN 0.423 nan 8.230 nan 0.000 0.431 118 V N 5.692 125.509 119.914 -0.162 0.000 2.588 118 V HA 0.483 4.604 4.120 0.000 0.000 0.304 118 V C -0.612 175.382 176.094 -0.166 0.000 1.042 118 V CA -0.792 61.373 62.300 -0.224 0.000 0.877 118 V CB 1.902 33.464 31.823 -0.435 0.000 0.996 118 V HN 0.558 nan 8.190 nan 0.000 0.425 119 V N 4.942 124.793 119.914 -0.105 0.000 2.398 119 V HA 0.569 4.689 4.120 0.000 0.000 0.286 119 V C -0.379 175.684 176.094 -0.052 0.000 1.026 119 V CA -0.179 62.149 62.300 0.048 0.000 0.868 119 V CB 1.253 33.160 31.823 0.139 0.000 0.982 119 V HN 0.903 nan 8.190 nan 0.000 0.443 120 H N 3.564 122.708 119.070 0.124 0.000 2.544 120 H HA 0.303 4.859 4.556 0.000 0.000 0.342 120 H C 0.685 176.154 175.328 0.234 0.000 1.185 120 H CA 0.113 56.253 56.048 0.153 0.000 1.264 120 H CB 2.042 31.909 29.762 0.175 0.000 1.607 120 H HN 0.853 nan 8.280 nan 0.000 0.550 121 E N 1.122 121.533 120.200 0.352 0.000 2.077 121 E HA -0.103 4.247 4.350 0.000 0.000 0.193 121 E C -0.288 176.478 176.600 0.277 0.000 0.989 121 E CA 1.271 57.841 56.400 0.283 0.000 0.800 121 E CB 0.396 30.210 29.700 0.189 0.000 0.746 121 E HN 0.410 nan 8.360 nan 0.000 0.452 122 K N -0.996 119.515 120.400 0.186 0.000 2.372 122 K HA 0.564 4.885 4.320 0.000 0.000 0.251 122 K C -1.007 175.592 176.600 -0.002 0.000 1.055 122 K CA -0.640 55.664 56.287 0.029 0.000 0.879 122 K CB 1.547 34.066 32.500 0.031 0.000 1.384 122 K HN 0.029 nan 8.250 nan 0.000 0.465 123 A N 1.125 123.912 122.820 -0.055 0.000 2.445 123 A HA 0.036 4.356 4.320 0.000 0.000 0.242 123 A C -0.354 177.254 177.584 0.040 0.000 1.075 123 A CA 0.153 52.177 52.037 -0.022 0.000 0.777 123 A CB 0.037 19.017 19.000 -0.033 0.000 1.013 123 A HN 0.634 nan 8.150 nan 0.000 0.493 124 D N 1.023 121.480 120.400 0.095 0.000 2.312 124 D HA 0.175 4.815 4.640 0.000 0.000 0.252 124 D C 0.273 176.651 176.300 0.130 0.000 1.150 124 D CA -0.254 53.845 54.000 0.166 0.000 0.870 124 D CB 1.044 42.042 40.800 0.330 0.000 1.153 124 D HN 0.513 nan 8.370 nan 0.000 0.457 125 D N 3.786 124.248 120.400 0.102 0.000 2.336 125 D HA -0.053 4.587 4.640 0.000 0.000 0.229 125 D C 1.093 177.454 176.300 0.102 0.000 1.061 125 D CA -0.107 53.939 54.000 0.077 0.000 0.875 125 D CB -0.570 40.255 40.800 0.041 0.000 0.904 125 D HN 0.556 nan 8.370 nan 0.000 0.525 126 L N -1.244 120.085 121.223 0.177 0.000 3.865 126 L HA -0.221 4.120 4.340 0.000 0.000 0.408 126 L C 1.284 178.204 176.870 0.084 0.000 1.209 126 L CA 0.164 55.077 54.840 0.122 0.000 0.940 126 L CB -2.264 39.825 42.059 0.050 0.000 1.971 126 L HN 0.422 nan 8.230 nan 0.000 0.899 127 G N -0.334 108.584 108.800 0.197 0.000 2.148 127 G HA2 -0.329 3.631 3.960 0.000 0.000 0.254 127 G HA3 -0.329 3.631 3.960 0.000 0.000 0.254 127 G C 0.530 175.456 174.900 0.043 0.000 0.981 127 G CA 0.741 45.914 45.100 0.122 0.000 0.670 127 G HN 0.564 nan 8.290 nan 0.000 0.528 128 K N 0.016 120.439 120.400 0.038 0.000 2.514 128 K HA 0.414 4.734 4.320 0.000 0.000 0.207 128 K C 1.965 178.574 176.600 0.014 0.000 1.035 128 K CA 0.290 56.587 56.287 0.018 0.000 1.113 128 K CB 0.753 33.261 32.500 0.013 0.000 0.846 128 K HN 0.245 nan 8.250 nan 0.000 0.491 129 G N 0.425 109.234 108.800 0.016 0.000 2.813 129 G HA2 0.088 4.048 3.960 0.000 0.000 0.209 129 G HA3 0.088 4.048 3.960 0.000 0.000 0.209 129 G C 1.028 175.929 174.900 0.002 0.000 1.150 129 G CA 0.317 45.422 45.100 0.008 0.000 0.785 129 G HN 0.403 nan 8.290 nan 0.000 0.535 130 G N 0.025 108.826 108.800 0.002 0.000 2.148 130 G HA2 -0.275 3.686 3.960 0.000 0.000 0.254 130 G HA3 -0.275 3.686 3.960 0.000 0.000 0.254 130 G C 0.167 175.064 174.900 -0.004 0.000 0.981 130 G CA 0.554 45.654 45.100 -0.001 0.000 0.670 130 G HN 1.052 nan 8.290 nan 0.000 0.528 131 N N -1.124 117.572 118.700 -0.006 0.000 2.577 131 N HA 0.502 5.242 4.740 0.000 0.000 0.285 131 N C 0.653 176.155 175.510 -0.012 0.000 1.309 131 N CA -0.438 52.607 53.050 -0.009 0.000 0.798 131 N CB 0.718 39.199 38.487 -0.010 0.000 1.463 131 N HN 0.076 nan 8.380 nan 0.000 0.518 132 E N -0.458 119.734 120.200 -0.013 0.000 2.077 132 E HA -0.250 4.100 4.350 0.000 0.000 0.193 132 E C 0.837 177.420 176.600 -0.028 0.000 0.989 132 E CA 1.165 57.556 56.400 -0.016 0.000 0.800 132 E CB 0.084 29.775 29.700 -0.014 0.000 0.746 132 E HN 0.666 nan 8.360 nan 0.000 0.452 133 E N 0.230 120.410 120.200 -0.034 0.000 2.160 133 E HA -0.175 4.176 4.350 0.000 0.000 0.195 133 E C 1.899 178.450 176.600 -0.081 0.000 0.991 133 E CA 1.292 57.658 56.400 -0.058 0.000 0.810 133 E CB -0.351 29.320 29.700 -0.048 0.000 0.742 133 E HN 0.127 nan 8.360 nan 0.000 0.466 134 S N -1.016 114.653 115.700 -0.051 0.000 2.368 134 S HA -0.165 4.305 4.470 0.000 0.000 0.225 134 S C 1.996 176.581 174.600 -0.025 0.000 1.030 134 S CA 2.017 60.192 58.200 -0.041 0.000 0.999 134 S CB -0.730 62.468 63.200 -0.004 0.000 0.844 134 S HN 0.604 nan 8.310 nan 0.000 0.459 135 T N -1.681 112.867 114.554 -0.011 0.000 3.113 135 T HA 0.176 4.526 4.350 0.000 0.000 0.263 135 T C 1.423 176.137 174.700 0.024 0.000 1.143 135 T CA 0.684 62.792 62.100 0.013 0.000 1.090 135 T CB -0.091 68.777 68.868 0.001 0.000 0.922 135 T HN 0.398 nan 8.240 nan 0.000 0.521 136 K N 0.595 120.965 120.400 -0.051 0.000 2.273 136 K HA 0.124 4.444 4.320 0.000 0.000 0.206 136 K C 2.165 178.589 176.600 -0.294 0.000 1.072 136 K CA 1.101 57.346 56.287 -0.070 0.000 0.953 136 K CB 0.476 32.913 32.500 -0.106 0.000 1.043 136 K HN 0.439 nan 8.250 nan 0.000 0.477 137 T N -3.360 110.916 114.554 -0.463 0.000 3.043 137 T HA 0.239 4.589 4.350 0.000 0.000 0.272 137 T C 1.162 175.396 174.700 -0.777 0.000 0.990 137 T CA 0.356 62.049 62.100 -0.679 0.000 0.897 137 T CB 1.100 69.745 68.868 -0.372 0.000 1.111 137 T HN 0.322 nan 8.240 nan 0.000 0.529 138 G N 2.663 111.042 108.800 -0.701 0.000 2.148 138 G HA2 -0.339 3.621 3.960 0.000 0.000 0.254 138 G HA3 -0.339 3.621 3.960 0.000 0.000 0.254 138 G C 0.417 175.247 174.900 -0.116 0.000 0.981 138 G CA 0.070 44.983 45.100 -0.312 0.000 0.670 138 G HN 0.595 nan 8.290 nan 0.000 0.528 139 N N -1.956 116.661 118.700 -0.138 0.000 2.708 139 N HA -0.292 4.448 4.740 0.000 0.000 0.249 139 N C 1.513 176.991 175.510 -0.053 0.000 1.097 139 N CA 1.468 54.474 53.050 -0.073 0.000 0.710 139 N CB -1.292 37.174 38.487 -0.034 0.000 1.032 139 N HN 1.543 nan 8.380 nan 0.000 0.551 140 A N -0.055 122.705 122.820 -0.100 0.000 2.168 140 A HA 0.363 4.683 4.320 0.000 0.000 0.215 140 A C 1.605 179.185 177.584 -0.007 0.000 1.152 140 A CA 1.883 53.865 52.037 -0.092 0.000 0.716 140 A CB -0.254 18.581 19.000 -0.274 0.000 0.794 140 A HN 1.162 nan 8.150 nan 0.000 0.465 141 G N -0.983 107.825 108.800 0.013 0.000 2.553 141 G HA2 -0.171 3.789 3.960 0.000 0.000 0.242 141 G HA3 -0.171 3.789 3.960 0.000 0.000 0.242 141 G C 0.239 175.297 174.900 0.264 0.000 1.277 141 G CA -0.157 45.010 45.100 0.112 0.000 0.910 141 G HN 0.867 nan 8.290 nan 0.000 0.576 142 S N 0.532 116.363 115.700 0.217 0.000 2.576 142 S HA 0.396 4.866 4.470 0.000 0.000 0.272 142 S C 0.864 175.592 174.600 0.213 0.000 1.352 142 S CA 0.085 58.398 58.200 0.188 0.000 1.021 142 S CB 0.360 63.626 63.200 0.109 0.000 0.887 142 S HN 0.621 nan 8.310 nan 0.000 0.542 143 R N 2.235 122.767 120.500 0.054 0.000 2.204 143 R HA 0.259 4.599 4.340 0.000 0.000 0.341 143 R C 0.583 176.832 176.300 -0.086 0.000 1.035 143 R CA -0.244 55.765 56.100 -0.151 0.000 0.887 143 R CB 0.186 30.363 30.300 -0.205 0.000 1.114 143 R HN 0.575 nan 8.270 nan 0.000 0.473 144 L N 1.260 122.440 121.223 -0.072 0.000 2.131 144 L HA 0.152 4.492 4.340 0.000 0.000 0.206 144 L C 0.936 177.768 176.870 -0.062 0.000 1.087 144 L CA 0.717 55.531 54.840 -0.044 0.000 0.767 144 L CB -0.103 41.937 42.059 -0.032 0.000 0.917 144 L HN 0.601 nan 8.230 nan 0.000 0.441 145 A N -1.063 121.706 122.820 -0.086 0.000 2.612 145 A HA 0.636 4.956 4.320 0.000 0.000 0.293 145 A C -1.142 176.387 177.584 -0.092 0.000 1.075 145 A CA -0.509 51.485 52.037 -0.072 0.000 0.680 145 A CB 1.327 20.298 19.000 -0.048 0.000 1.279 145 A HN 0.256 nan 8.150 nan 0.000 0.411 146 c N -1.103 117.450 118.600 -0.078 0.000 3.321 146 c HA 1.059 5.629 4.570 0.000 0.000 0.329 146 c C 0.098 174.155 174.090 -0.055 0.000 1.394 146 c CA -0.104 56.172 56.329 -0.088 0.000 1.291 146 c CB 1.209 43.644 42.510 -0.126 0.000 1.606 146 c HN 2.426 nan 8.230 nan 0.000 0.463 147 G N -0.220 108.549 108.800 -0.051 0.000 2.646 147 G HA2 0.625 4.585 3.960 0.000 0.000 0.291 147 G HA3 0.625 4.585 3.960 0.000 0.000 0.291 147 G C -1.603 173.268 174.900 -0.047 0.000 1.445 147 G CA -0.511 44.566 45.100 -0.038 0.000 0.814 147 G HN 1.225 nan 8.290 nan 0.000 0.495 148 V N 1.131 121.017 119.914 -0.046 0.000 2.649 148 V HA 0.307 4.427 4.120 0.000 0.000 0.292 148 V C 0.518 176.565 176.094 -0.078 0.000 1.055 148 V CA -0.283 61.981 62.300 -0.061 0.000 1.023 148 V CB 1.302 33.096 31.823 -0.048 0.000 0.992 148 V HN 0.522 nan 8.190 nan 0.000 0.480 149 I N 4.023 124.517 120.570 -0.127 0.000 2.352 149 I HA 0.510 4.680 4.170 0.000 0.000 0.290 149 I C 0.852 176.881 176.117 -0.146 0.000 1.036 149 I CA 0.401 61.596 61.300 -0.176 0.000 1.336 149 I CB 0.925 38.724 38.000 -0.335 0.000 1.407 149 I HN 0.755 nan 8.210 nan 0.000 0.497 150 G N 6.374 115.113 108.800 -0.101 0.000 2.537 150 G HA2 0.692 4.652 3.960 0.000 0.000 0.308 150 G HA3 0.692 4.652 3.960 0.000 0.000 0.308 150 G C -0.707 174.161 174.900 -0.054 0.000 1.237 150 G CA -0.776 44.282 45.100 -0.070 0.000 0.968 150 G HN 0.445 nan 8.290 nan 0.000 0.481 151 I N 1.179 121.726 120.570 -0.039 0.000 2.496 151 I HA 0.418 4.588 4.170 0.000 0.000 0.285 151 I C 0.854 176.967 176.117 -0.008 0.000 1.080 151 I CA -0.058 61.229 61.300 -0.022 0.000 1.404 151 I CB 1.362 39.351 38.000 -0.017 0.000 1.403 151 I HN 0.526 nan 8.210 nan 0.000 0.539 152 A N 6.166 128.990 122.820 0.006 0.000 2.313 152 A HA 0.513 4.834 4.320 0.000 0.000 0.323 152 A C -0.372 177.225 177.584 0.023 0.000 1.133 152 A CA -0.552 51.493 52.037 0.013 0.000 0.847 152 A CB 1.321 20.330 19.000 0.016 0.000 1.308 152 A HN 0.711 nan 8.150 nan 0.000 0.475 153 Q N 0.000 119.814 119.800 0.023 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 153 Q CA 0.000 55.820 55.803 0.029 0.000 1.022 153 Q CB 0.000 28.752 28.738 0.024 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481